Dataset Viewer
SMILES
stringlengths 1
22
| E1-CC2
float64 0.07
0.51
| E2-CC2
float64 0.12
0.51
| f1-CC2
float64 -0
0.49
| f2-CC2
float64 -0
0.54
| E1-PBE0
float64 0.06
0.56
| E2-PBE0
float64 0.11
0.56
| f1-PBE0
float64 0
0.5
| f2-PBE0
float64 0
0.5
| E1-PBE0.1
float64 0.06
0.56
| E2-PBE0.1
float64 0.11
0.56
| f1-PBE0.1
float64 0
0.5
| f2-PBE0.1
float64 0
0.5
| E1-CAM
float64 0.07
0.5
| E2-CAM
float64 0.12
0.5
| f1-CAM
float64 0
0.46
| f2-CAM
float64 0
0.49
| MOL2000
stringlengths 455
2.38k
| MOL3000
stringlengths 498
1.88k
| XYZ
stringlengths 264
1.2k
| is_longer_than_allowed
bool 1
class | IMAGE
imagewidth (px) 200
200
| SELFIES
stringlengths 3
87
| InChI
stringlengths 17
61
| IUPAC
stringlengths 4
50
⌀ | template
stringlengths 115
3.51k
| __index_level_0__
int64 0
217k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C | 0.432952 | 0.43296 | 0.249728 | 0.249736 | 0.430218 | 0.430236 | 0.181436 | 0.181502 | 0.430218 | 0.430236 | 0.181436 | 0.181502 | 0.409931 | 0.409939 | 0.1832 | 0.1832 | [V2000]
gdb 1 157.7118 157.70997 157.70699 0. 13.21 -0.3877 0.1171 0.5048 35.3641 0.044749 -40.47893 -40.476062 -40.475117 -40.498597 6.469
ChemNLP 3D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -0.0060 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 1.4638 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 1.4475 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 1.4379 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 1 1 0
3 1 1 0
4 1 1 0
M END
[\V2000] | [V3000]
gdb 1 157.7118 157.70997 157.70699 0. 13.21 -0.3877 0.1171 0.5048 35.3641 0.044749 -40.47893 -40.476062 -40.475117 -40.498597 6.469
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.012700 1.085800 0.008000 0
M V30 2 H 0.002200 -0.006000 0.002000 0
M V30 3 H 1.011700 1.463800 0.000300 0
M V30 4 H -0.540800 1.447500 -0.876600 0
M V30 5 H -0.523800 1.437900 0.906400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 2 1
M V30 3 1 3 1
M V30 4 1 4 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
5
gdb 1 157.7118 157.70997 157.70699 0. 13.21 -0.3877 0.1171 0.5048 35.3641 0.044749 -40.47893 -40.476062 -40.475117 -40.498597 6.469
C -0.012700 1.085800 0.008000
H 0.002200 -0.006000 0.002000
H 1.011700 1.463800 0.000300
H -0.540800 1.447500 -0.876600
H -0.523800 1.437900 0.906400
[\XYZ] | false | [C][C][=N][C][=C][Branch1][C][F][N][=N][Ring1][#Branch1] | InChI=1S/C3H4N4O/c4-3-5-1-6-7(3)2-8/h1-2H,(H2,4,5,6) | methane | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.433 a. u. | 0 |
|
N | 0.26522 | 0.350081 | 0.067015 | 0.030049 | 0.268386 | 0.349106 | 0.040761 | 0.031641 | 0.268386 | 0.349106 | 0.040761 | 0.031641 | 0.253853 | 0.334481 | 0.0575 | 0.0238 | [V2000]
gdb 2 293.60975 293.54111 191.39397 1.6256 9.46 -0.257 0.0829 0.3399 26.1563 0.034358 -56.525887 -56.523026 -56.522082 -56.544961 6.316
ChemNLP 3D
4 3 0 0 0 0 0 0 0 0999 V2000
-0.0404 1.0241 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 0.0125 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 1.3587 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 1.3435 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 1 0
M END
[\V2000] | [V3000]
gdb 2 293.60975 293.54111 191.39397 1.6256 9.46 -0.257 0.0829 0.3399 26.1563 0.034358 -56.525887 -56.523026 -56.522082 -56.544961 6.316
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.040400 1.024100 0.062600 0
M V30 2 H 0.017300 0.012500 -0.027400 0
M V30 3 H 0.915800 1.358700 -0.028800 0
M V30 4 H -0.520300 1.343500 -0.775500 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 3 1
M V30 3 1 4 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
4
gdb 2 293.60975 293.54111 191.39397 1.6256 9.46 -0.257 0.0829 0.3399 26.1563 0.034358 -56.525887 -56.523026 -56.522082 -56.544961 6.316
N -0.040400 1.024100 0.062600
H 0.017300 0.012500 -0.027400
H 0.915800 1.358700 -0.028800
H -0.520300 1.343500 -0.775500
[\XYZ] | false | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][O] | InChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3 | $l^{1}-azane
azane | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the chemical with the {type_1} {entity_1} is 0.265 a. u. | 1 |
|
O | 0.286537 | 0.363579 | 0.037755 | 0 | 0.291377 | 0.362091 | 0.019503 | 0 | 0.291377 | 0.362091 | 0.019503 | 0 | 0.278519 | 0.350074 | 0.0333 | 0 | [V2000]
gdb 3 799.58812 437.90386 282.94545 1.8511 6.31 -0.2928 0.0687 0.3615 19.0002 0.021375 -76.404702 -76.401867 -76.400922 -76.422349 6.002
ChemNLP 3D
3 2 0 0 0 0 0 0 0 0999 V2000
-0.0344 0.9775 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 0.0206 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 1.3008 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
M END
[\V2000] | [V3000]
gdb 3 799.58812 437.90386 282.94545 1.8511 6.31 -0.2928 0.0687 0.3615 19.0002 0.021375 -76.404702 -76.401867 -76.400922 -76.422349 6.002
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 3 2 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.034400 0.977500 0.007600 0
M V30 2 H 0.064800 0.020600 0.001500 0
M V30 3 H 0.871800 1.300800 0.000700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 3 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
3
gdb 3 799.58812 437.90386 282.94545 1.8511 6.31 -0.2928 0.0687 0.3615 19.0002 0.021375 -76.404702 -76.401867 -76.400922 -76.422349 6.002
O -0.034400 0.977500 0.007600
H 0.064800 0.020600 0.001500
H 0.871800 1.300800 0.000700
[\XYZ] | false | [C][C][=C][Branch1][C][O][N][=C][N][Ring1][=Branch1][C] | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 | oxidane | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.287 a. u. | 2 |
|
C#C | 0.358629 | 0.358629 | 0 | 0 | 0.256321 | 0.268469 | 0 | 0 | 0.256321 | 0.268469 | 0 | 0 | 0.244879 | 0.255051 | 0 | 0 | [V2000]
gdb 4 0. 35.6100361 35.6100361 0. 16.28 -0.2845 0.0506 0.3351 59.5248 0.026841 -77.308427 -77.305527 -77.304583 -77.327429 8.574
ChemNLP 3D
4 3 0 0 0 0 0 0 0 0999 V2000
0.5995 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 0.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 0.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
1 4 1 0
2 3 1 0
M END
[\V2000] | [V3000]
gdb 4 0. 35.6100361 35.6100361 0. 16.28 -0.2845 0.0506 0.3351 59.5248 0.026841 -77.308427 -77.305527 -77.304583 -77.327429 8.574
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.599500 0.000000 1.000000 0
M V30 2 C -0.599500 0.000000 1.000000 0
M V30 3 H -1.661600 0.000000 1.000000 0
M V30 4 H 1.661600 0.000000 1.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 3 1 2
M V30 2 1 1 4
M V30 3 1 2 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
4
gdb 4 0. 35.6100361 35.6100361 0. 16.28 -0.2845 0.0506 0.3351 59.5248 0.026841 -77.308427 -77.305527 -77.304583 -77.327429 8.574
C 0.599500 0.000000 1.000000
C -0.599500 0.000000 1.000000
H -1.661600 0.000000 1.000000
H 1.661600 0.000000 1.000000
[\XYZ] | false | [C][C][=C][NH1][C][Branch1][C][C][=N][Ring1][=Branch1] | InChI=1S/C7H14O/c1-6(2)3-7-4-8-5-7/h6-7H,3-5H2,1-2H3 | null | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.359 a. u. | 3 |
|
C#N | 0.319958 | 0.336074 | 0 | 0 | 0.295139 | 0.311657 | 0 | 0 | 0.295139 | 0.311657 | 0 | 0 | 0.283426 | 0.296993 | 0 | 0 | [V2000]
gdb 5 0. 44.593883 44.593883 2.8937 12.99 -0.3604 0.0191 0.3796 48.7476 0.016601 -93.411888 -93.40937 -93.408425 -93.431246 6.278
ChemNLP 3D
3 2 0 0 0 0 0 0 0 0999 V2000
-0.0133 1.1325 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -0.0192 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 2.1989 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
2 1 3 0
M END
[\V2000] | [V3000]
gdb 5 0. 44.593883 44.593883 2.8937 12.99 -0.3604 0.0191 0.3796 48.7476 0.016601 -93.411888 -93.40937 -93.408425 -93.431246 6.278
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 3 2 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.013300 1.132500 0.008300 0
M V30 2 N 0.002300 -0.019200 0.001900 0
M V30 3 H -0.027800 2.198900 0.014200 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 3 2 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
3
gdb 5 0. 44.593883 44.593883 2.8937 12.99 -0.3604 0.0191 0.3796 48.7476 0.016601 -93.411888 -93.40937 -93.408425 -93.431246 6.278
C -0.013300 1.132500 0.008300
N 0.002300 -0.019200 0.001900
H -0.027800 2.198900 0.014200
[\XYZ] | false | [C][N][Branch1][Ring1][C][=O][C][=Branch1][C][=O][C][N] | InChI=1S/C6H5NO/c1-2-3-6(8)4-5-7/h1H,3-4H2 | formonitrile | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.320 a. u. | 4 |
|
C=O | 0.153914 | 0.291234 | 0 | 0.091023 | 0.148553 | 0.312962 | 0 | 0.157916 | 0.148553 | 0.312962 | 0 | 0.157916 | 0.146839 | 0.304442 | 0 | 0.0954 | [V2000]
gdb 6 285.48839 38.9823 34.29892 2.1089 14.18 -0.267 -0.0406 0.2263 59.9891 0.026603 -114.483613 -114.480746 -114.479802 -114.505268 6.413
ChemNLP 3D
4 3 0 0 0 0 0 0 0 0999 V2000
-0.0140 1.1802 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -0.0197 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 1.7895 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 1.7640 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
2 1 2 0
3 1 1 0
M END
[\V2000] | [V3000]
gdb 6 285.48839 38.9823 34.29892 2.1089 14.18 -0.267 -0.0406 0.2263 59.9891 0.026603 -114.483613 -114.480746 -114.479802 -114.505268 6.413
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.014000 1.180200 0.007800 0
M V30 2 O 0.002300 -0.019700 0.002200 0
M V30 3 H 0.915000 1.789500 0.004000 0
M V30 4 H -0.959100 1.764000 0.017200 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 4
M V30 2 2 2 1
M V30 3 1 3 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
4
gdb 6 285.48839 38.9823 34.29892 2.1089 14.18 -0.267 -0.0406 0.2263 59.9891 0.026603 -114.483613 -114.480746 -114.479802 -114.505268 6.413
C -0.014000 1.180200 0.007800
O 0.002300 -0.019700 0.002200
H 0.915000 1.789500 0.004000
H -0.959100 1.764000 0.017200
[\XYZ] | false | [C][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][=O] | InChI=1S/C4H4N2O2/c1-3-2-5-6-8-4(3)7/h2H,1H3 | FORMALDEHYDE | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.154 a. u. | 5 |
|
CC | 0.376138 | 0.376146 | 0 | 0 | 0.372867 | 0.372891 | 0 | 0 | 0.372867 | 0.372891 | 0 | 0 | 0.354965 | 0.354976 | 0 | 0 | [V2000]
gdb 7 80.46225 19.90649 19.90633 0. 23.95 -0.3385 0.1041 0.4426 109.5031 0.074542 -79.764152 -79.760666 -79.759722 -79.787269 10.098
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.0187 1.5256 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.0039 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 1.9397 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 1.9236 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 1.9142 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 -0.4019 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -0.4180 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -0.3925 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 7 1 0
2 1 1 0
2 6 1 0
3 1 1 0
4 1 1 0
8 2 1 0
M END
[\V2000] | [V3000]
gdb 7 80.46225 19.90649 19.90633 0. 23.95 -0.3385 0.1041 0.4426 109.5031 0.074542 -79.764152 -79.760666 -79.759722 -79.787269 10.098
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.018700 1.525600 0.010400 0
M V30 2 C 0.002100 -0.003900 0.002000 0
M V30 3 H 0.994900 1.939700 0.002900 0
M V30 4 H -0.542100 1.923600 -0.865100 0
M V30 5 H -0.525200 1.914200 0.900000 0
M V30 6 H 0.525500 -0.401900 0.877500 0
M V30 7 H -1.011500 -0.418000 0.009500 0
M V30 8 H 0.508600 -0.392500 -0.887600 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 2 7
M V30 3 1 2 1
M V30 4 1 2 6
M V30 5 1 3 1
M V30 6 1 4 1
M V30 7 1 8 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 7 80.46225 19.90649 19.90633 0. 23.95 -0.3385 0.1041 0.4426 109.5031 0.074542 -79.764152 -79.760666 -79.759722 -79.787269 10.098
C -0.018700 1.525600 0.010400
C 0.002100 -0.003900 0.002000
H 0.994900 1.939700 0.002900
H -0.542100 1.923600 -0.865100
H -0.525200 1.914200 0.900000
H 0.525500 -0.401900 0.877500
H -1.011500 -0.418000 0.009500
H 0.508600 -0.392500 -0.887600
[\XYZ] | false | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O] | InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3 | ETHANE | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.376 a. u. | 6 |
|
CO | 0.266691 | 0.333191 | 0.000944 | 0.071608 | 0.277884 | 0.331415 | 0.001311 | 0.056824 | 0.277884 | 0.331415 | 0.001311 | 0.056824 | 0.261225 | 0.325294 | 0.0003 | 0.0653 | [V2000]
gdb 8 127.83497 24.85872 23.97872 1.5258 16.97 -0.2653 0.0784 0.3437 83.794 0.051208 -115.679136 -115.675816 -115.674872 -115.701876 8.751
ChemNLP 3D
6 5 0 0 0 0 0 0 0 0999 V2000
-0.0083 1.3905 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -0.0250 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 1.8156 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 1.7992 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 1.7256 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -0.3335 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 2 1 0
1 5 1 0
4 1 1 0
6 2 1 0
M END
[\V2000] | [V3000]
gdb 8 127.83497 24.85872 23.97872 1.5258 16.97 -0.2653 0.0784 0.3437 83.794 0.051208 -115.679136 -115.675816 -115.674872 -115.701876 8.751
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.008300 1.390500 -0.005600 0
M V30 2 O -0.008000 -0.025000 0.020300 0
M V30 3 H 1.006600 1.815600 0.003500 0
M V30 4 H -0.546600 1.799200 -0.873900 0
M V30 5 H -0.522900 1.725600 0.899100 0
M V30 6 H 0.441400 -0.333500 -0.771500 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 1 2
M V30 3 1 1 5
M V30 4 1 4 1
M V30 5 1 6 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
6
gdb 8 127.83497 24.85872 23.97872 1.5258 16.97 -0.2653 0.0784 0.3437 83.794 0.051208 -115.679136 -115.675816 -115.674872 -115.701876 8.751
C -0.008300 1.390500 -0.005600
O -0.008000 -0.025000 0.020300
H 1.006600 1.815600 0.003500
H -0.546600 1.799200 -0.873900
H -0.522900 1.725600 0.899100
H 0.441400 -0.333500 -0.771500
[\XYZ] | false | [C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C7H7N/c1-3-7-5-8-4-6(7)2/h1,4-5,8H,2H3 | methanol | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the compound with the {type_1} {entity_1} is 0.267 a. u. | 7 |
|
C#CC | 0.273389 | 0.28575 | 0 | 0.001194 | 0.251415 | 0.26275 | 0 | 0.001653 | 0.251415 | 0.26275 | 0 | 0.001653 | 0.243832 | 0.253357 | 0 | 0.0009 | [V2000]
gdb 9 160.28041 8.59323 8.59321 0.7156 28.78 -0.2609 0.0613 0.3222 177.1963 0.05541 -116.609549 -116.60555 -116.604606 -116.633775 12.482
ChemNLP 3D
7 6 0 0 0 0 0 0 0 0999 V2000
-0.0178 1.4644 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 0.0095 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 -1.1918 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 1.8743 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 1.8580 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 1.8483 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -2.2531 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
3 2 3 0
4 1 1 0
5 1 1 0
7 3 1 0
M END
[\V2000] | [V3000]
gdb 9 160.28041 8.59323 8.59321 0.7156 28.78 -0.2609 0.0613 0.3222 177.1963 0.05541 -116.609549 -116.60555 -116.604606 -116.633775 12.482
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.017800 1.464400 0.010100 0
M V30 2 C 0.002100 0.009500 0.002000 0
M V30 3 C 0.018300 -1.191800 -0.004500 0
M V30 4 H 0.997800 1.874300 0.002600 0
M V30 5 H -0.542200 1.858000 -0.867200 0
M V30 6 H -0.525300 1.848300 0.901500 0
M V30 7 H 0.032300 -2.253100 -0.010300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 1
M V30 3 3 3 2
M V30 4 1 4 1
M V30 5 1 5 1
M V30 6 1 7 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
7
gdb 9 160.28041 8.59323 8.59321 0.7156 28.78 -0.2609 0.0613 0.3222 177.1963 0.05541 -116.609549 -116.60555 -116.604606 -116.633775 12.482
C -0.017800 1.464400 0.010100
C 0.002100 0.009500 0.002000
C 0.018300 -1.191800 -0.004500
H 0.997800 1.874300 0.002600
H -0.542200 1.858000 -0.867200
H -0.525300 1.848300 0.901500
H 0.032300 -2.253100 -0.010300
[\XYZ] | false | [C][C][NH1][C][=C][Branch1][C][N][C][=Ring1][=Branch1][O] | InChI=1S/C6H9NO/c1-5-2-3-7-6(5)4-8/h2-3,7-8H,4H2,1H3 | null | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the chemical with the {type_1} {entity_1} is 0.273 a. u. | 8 |
|
CC#N | 0.319655 | 0.334414 | 0 | 0.002747 | 0.289962 | 0.305077 | 0 | 0.002764 | 0.289962 | 0.305077 | 0 | 0.002764 | 0.2839 | 0.296563 | 0 | 0.0017 | [V2000]
gdb 10 159.03567 9.22327 9.22324 3.8266 24.45 -0.3264 0.0376 0.364 160.7223 0.045286 -132.71815 -132.714563 -132.713619 -132.742149 10.287
ChemNLP 3D
6 5 0 0 0 0 0 0 0 0999 V2000
-0.0179 1.4671 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.0104 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 -1.1445 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 1.8609 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 1.8448 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 1.8352 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
3 2 3 0
4 1 1 0
5 1 1 0
M END
[\V2000] | [V3000]
gdb 10 159.03567 9.22327 9.22324 3.8266 24.45 -0.3264 0.0376 0.364 160.7223 0.045286 -132.71815 -132.714563 -132.713619 -132.742149 10.287
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.017900 1.467100 0.010100 0
M V30 2 C 0.001700 0.010400 0.002100 0
M V30 3 N 0.017700 -1.144500 -0.004200 0
M V30 4 H 1.002000 1.860900 0.002500 0
M V30 5 H -0.544000 1.844800 -0.870800 0
M V30 6 H -0.527100 1.835200 0.904900 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 1
M V30 3 3 3 2
M V30 4 1 4 1
M V30 5 1 5 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
6
gdb 10 159.03567 9.22327 9.22324 3.8266 24.45 -0.3264 0.0376 0.364 160.7223 0.045286 -132.71815 -132.714563 -132.713619 -132.742149 10.287
C -0.017900 1.467100 0.010100
C 0.001700 0.010400 0.002100
N 0.017700 -1.144500 -0.004200
H 1.002000 1.860900 0.002500
H -0.544000 1.844800 -0.870800
H -0.527100 1.835200 0.904900
[\XYZ] | false | [O][=C][N][=C][C][=C][O][Ring1][=Branch1] | InChI=1S/C4H6N4/c5-4-6-3-1-2-8(3)7-4/h1-2H2,(H2,5,7) | acetonitrile | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the chemical with the {type_1} {entity_1} is 0.320 a. u. | 9 |
|
CC=O | 0.165727 | 0.285556 | 0.000045 | 0.040908 | 0.159952 | 0.302627 | 0.000022 | 0.010517 | 0.159952 | 0.302627 | 0.000022 | 0.010517 | 0.159742 | 0.294083 | 0.0001 | 0.0111 | [V2000]
gdb 11 57.22434 10.11122 9.07368 2.5682 25.11 -0.254 -0.0198 0.2342 166.9728 0.055355 -153.787612 -153.783728 -153.782784 -153.812518 11.219
ChemNLP 3D
7 6 0 0 0 0 0 0 0 0999 V2000
-0.0029 1.5099 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 0.0033 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 -0.6551 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 1.9263 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 1.8785 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 1.8439 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 -0.4864 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
2 7 1 0
3 2 2 0
4 1 1 0
5 1 1 0
M END
[\V2000] | [V3000]
gdb 11 57.22434 10.11122 9.07368 2.5682 25.11 -0.254 -0.0198 0.2342 166.9728 0.055355 -153.787612 -153.783728 -153.782784 -153.812518 11.219
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.002900 1.509900 0.008700 0
M V30 2 C 0.026100 0.003300 -0.037500 0
M V30 3 O 0.942300 -0.655100 -0.456800 0
M V30 4 H 0.922800 1.926300 -0.391500 0
M V30 5 H -0.862000 1.878500 -0.564800 0
M V30 6 H -0.150500 1.843900 1.042900 0
M V30 7 H -0.894400 -0.486400 0.357700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 1
M V30 3 1 2 7
M V30 4 2 3 2
M V30 5 1 4 1
M V30 6 1 5 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
7
gdb 11 57.22434 10.11122 9.07368 2.5682 25.11 -0.254 -0.0198 0.2342 166.9728 0.055355 -153.787612 -153.783728 -153.782784 -153.812518 11.219
C -0.002900 1.509900 0.008700
C 0.026100 0.003300 -0.037500
O 0.942300 -0.655100 -0.456800
H 0.922800 1.926300 -0.391500
H -0.862000 1.878500 -0.564800
H -0.150500 1.843900 1.042900
H -0.894400 -0.486400 0.357700
[\XYZ] | false | [O][=C][O][N][=N][C][=C][Ring1][=Branch1][F] | InChI=1S/C3H2N4O/c1-2-3(5-4-1)6-7-8-2/h1H,(H,4,5) | acetaldehyde | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.166 a. u. | 10 |
|
NC=O | 0.216316 | 0.28222 | 0.000939 | 0.01319 | 0.213059 | 0.281797 | 0.001661 | 0.004181 | 0.213059 | 0.281797 | 0.001661 | 0.004181 | 0.210202 | 0.275811 | 0.0011 | 0.0111 | [V2000]
gdb 12 73.8472 11.34793 9.83639 3.7286 21.57 -0.2543 0.0302 0.2845 145.3078 0.045279 -169.860788 -169.856903 -169.855958 -169.885594 10.89
ChemNLP 3D
6 5 0 0 0 0 0 0 0 0999 V2000
-0.0259 1.3461 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -0.0117 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.6526 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 1.8850 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 1.8268 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 -0.4750 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 6 1 0
2 1 1 0
3 2 2 0
4 1 1 0
M END
[\V2000] | [V3000]
gdb 12 73.8472 11.34793 9.83639 3.7286 21.57 -0.2543 0.0302 0.2845 145.3078 0.045279 -169.860788 -169.856903 -169.855958 -169.885594 10.89
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.025900 1.346100 0.008900 0
M V30 2 C 0.046500 -0.011700 0.001200 0
M V30 3 O 1.071800 -0.652600 -0.011100 0
M V30 4 H 0.825400 1.885000 0.003700 0
M V30 5 H -0.908400 1.826800 0.018900 0
M V30 6 H -0.961400 -0.475000 0.008100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 2 6
M V30 3 1 2 1
M V30 4 2 3 2
M V30 5 1 4 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
6
gdb 12 73.8472 11.34793 9.83639 3.7286 21.57 -0.2543 0.0302 0.2845 145.3078 0.045279 -169.860788 -169.856903 -169.855958 -169.885594 10.89
N -0.025900 1.346100 0.008900
C 0.046500 -0.011700 0.001200
O 1.071800 -0.652600 -0.011100
H 0.825400 1.885000 0.003700
H -0.908400 1.826800 0.018900
H -0.961400 -0.475000 0.008100
[\XYZ] | false | [C][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][#N] | InChI=1S/C4H3N3O/c5-2-1-4-3-6-8-7-4/h3H,1H2 | formamide | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the chemical with the {type_1} {entity_1} is 0.216 a. u. | 11 |
|
CCC | 0.358807 | 0.369255 | 0.001573 | 0.002985 | 0.353564 | 0.367771 | 0.002157 | 0.005679 | 0.353564 | 0.367771 | 0.002157 | 0.005679 | 0.339652 | 0.351849 | 0.0019 | 0.0383 | [V2000]
gdb 13 29.45018 8.37701 7.42076 0.0597 34.75 -0.323 0.0949 0.4179 227.1361 0.103182 -119.052475 -119.047927 -119.046983 -119.078157 14.84
ChemNLP 3D
11 10 0 0 0 0 0 0 0 0999 V2000
-0.0311 1.5408 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 0.0109 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -0.5258 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 1.9646 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 1.9483 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 1.9015 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 -0.3684 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 -0.3846 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 -0.1738 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -1.6202 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 -0.1905 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 8 1 0
2 1 1 0
2 7 1 0
3 2 1 0
4 1 1 0
5 1 1 0
9 3 1 0
10 3 1 0
11 3 1 0
M END
[\V2000] | [V3000]
gdb 13 29.45018 8.37701 7.42076 0.0597 34.75 -0.323 0.0949 0.4179 227.1361 0.103182 -119.052475 -119.047927 -119.046983 -119.078157 14.84
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.031100 1.540800 0.031900 0
M V30 2 C 0.012200 0.010900 -0.016000 0
M V30 3 C 0.721700 -0.525800 -1.262300 0
M V30 4 H 0.979600 1.964600 0.031000 0
M V30 5 H -0.558400 1.948300 -0.838200 0
M V30 6 H -0.542500 1.901500 0.930100 0
M V30 7 H 0.515200 -0.368400 0.882300 0
M V30 8 H -1.010700 -0.384600 0.020500 0
M V30 9 H 1.758500 -0.173800 -1.308700 0
M V30 10 H 0.740900 -1.620200 -1.275200 0
M V30 11 H 0.220200 -0.190500 -2.177300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 8
M V30 3 1 2 1
M V30 4 1 2 7
M V30 5 1 3 2
M V30 6 1 4 1
M V30 7 1 5 1
M V30 8 1 9 3
M V30 9 1 10 3
M V30 10 1 11 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
11
gdb 13 29.45018 8.37701 7.42076 0.0597 34.75 -0.323 0.0949 0.4179 227.1361 0.103182 -119.052475 -119.047927 -119.046983 -119.078157 14.84
C -0.031100 1.540800 0.031900
C 0.012200 0.010900 -0.016000
C 0.721700 -0.525800 -1.262300
H 0.979600 1.964600 0.031000
H -0.558400 1.948300 -0.838200
H -0.542500 1.901500 0.930100
H 0.515200 -0.368400 0.882300
H -1.010700 -0.384600 0.020500
H 1.758500 -0.173800 -1.308700
H 0.740900 -1.620200 -1.275200
H 0.220200 -0.190500 -2.177300
[\XYZ] | false | [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] | InChI=1S/C5H8N2O/c1-7-4-2-3-6-5(7)8/h2,4H,3H2,1H3,(H,6,8) | propane | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the compound with the {type_1} {entity_1} is 0.359 a. u. | 12 |
|
CCO | 0.266699 | 0.32436 | 0.000215 | 0.026836 | 0.277253 | 0.321792 | 0.002128 | 0.01145 | 0.277253 | 0.321792 | 0.002128 | 0.01145 | 0.262589 | 0.316312 | 0 | 0.0174 | [V2000]
gdb 14 35.09545 9.3686 8.1497 1.4131 27.87 -0.2619 0.0798 0.3417 193.1659 0.079754 -154.972731 -154.968412 -154.967467 -154.998148 13.546
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
-0.0086 1.5020 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 -0.0176 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 -0.4404 -1.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 1.8966 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 1.8808 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 1.8761 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -0.3891 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 -0.4051 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -1.4018 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
2 8 1 0
2 7 1 0
3 2 1 0
4 1 1 0
5 1 1 0
9 3 1 0
M END
[\V2000] | [V3000]
gdb 14 35.09545 9.3686 8.1497 1.4131 27.87 -0.2619 0.0798 0.3417 193.1659 0.079754 -154.972731 -154.968412 -154.967467 -154.998148 13.546
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.008600 1.502000 -0.006800 0
M V30 2 C 0.011000 -0.017600 -0.013800 0
M V30 3 O 0.680900 -0.440400 -1.193100 0
M V30 4 H 1.011500 1.896600 -0.019200 0
M V30 5 H -0.531600 1.880800 -0.889700 0
M V30 6 H -0.516700 1.876100 0.887100 0
M V30 7 H 0.523800 -0.389100 0.888200 0
M V30 8 H -1.020300 -0.405100 0.016900 0
M V30 9 H 0.695300 -1.401800 -1.201500 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 1
M V30 3 1 2 8
M V30 4 1 2 7
M V30 5 1 3 2
M V30 6 1 4 1
M V30 7 1 5 1
M V30 8 1 9 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 14 35.09545 9.3686 8.1497 1.4131 27.87 -0.2619 0.0798 0.3417 193.1659 0.079754 -154.972731 -154.968412 -154.967467 -154.998148 13.546
C -0.008600 1.502000 -0.006800
C 0.011000 -0.017600 -0.013800
O 0.680900 -0.440400 -1.193100
H 1.011500 1.896600 -0.019200
H -0.531600 1.880800 -0.889700
H -0.516700 1.876100 0.887100
H 0.523800 -0.389100 0.888200
H -1.020300 -0.405100 0.016900
H 0.695300 -1.401800 -1.201500
[\XYZ] | false | [N][#C][C][C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C6H11NO/c1-5(8)7-6-3-2-4-6/h6H,2-4H2,1H3,(H,7,8) | ethanol | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the compound with the {type_1} {entity_1} is 0.267 a. u. | 13 |
|
COC | 0.274102 | 0.31469 | 0.044072 | 0.060061 | 0.285552 | 0.334241 | 0.070224 | 0 | 0.285552 | 0.334241 | 0.070224 | 0 | 0.275833 | 0.31263 | 0.0444 | 0.0571 | [V2000]
gdb 15 39.37691 10.04033 8.90353 1.1502 28.13 -0.2525 0.091 0.3435 187.1015 0.079534 -154.960361 -154.956045 -154.9551 -154.985747 12.934
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
-0.0148 1.3924 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -0.0136 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 -0.5533 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 1.8102 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 1.7934 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 1.7229 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -0.2560 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -0.2387 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 -1.6418 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 9 1 0
3 2 1 0
4 1 1 0
5 1 1 0
7 3 1 0
8 3 1 0
M END
[\V2000] | [V3000]
gdb 15 39.37691 10.04033 8.90353 1.1502 28.13 -0.2525 0.091 0.3435 187.1015 0.079534 -154.960361 -154.956045 -154.9551 -154.985747 12.934
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.014800 1.392400 0.005700 0
M V30 2 O -0.004700 -0.013600 0.014600 0
M V30 3 C 0.637900 -0.553300 -1.113600 0
M V30 4 H 1.005300 1.810200 0.004700 0
M V30 5 H -0.546900 1.793400 -0.872500 0
M V30 6 H -0.530000 1.722900 0.911000 0
M V30 7 H 0.139900 -0.256000 -2.051000 0
M V30 8 H 1.692700 -0.238700 -1.174800 0
M V30 9 H 0.599600 -1.641800 -1.024100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 6
M V30 3 1 3 9
M V30 4 1 3 2
M V30 5 1 4 1
M V30 6 1 5 1
M V30 7 1 7 3
M V30 8 1 8 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 15 39.37691 10.04033 8.90353 1.1502 28.13 -0.2525 0.091 0.3435 187.1015 0.079534 -154.960361 -154.956045 -154.9551 -154.985747 12.934
C -0.014800 1.392400 0.005700
O -0.004700 -0.013600 0.014600
C 0.637900 -0.553300 -1.113600
H 1.005300 1.810200 0.004700
H -0.546900 1.793400 -0.872500
H -0.530000 1.722900 0.911000
H 0.139900 -0.256000 -2.051000
H 1.692700 -0.238700 -1.174800
H 0.599600 -1.641800 -1.024100
[\XYZ] | false | [C][#C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][=O] | InChI=1S/C6H9NO/c1-3-4-5-6(8)7-2/h3H2,1-2H3,(H,7,8) | Methoxymethane | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.274 a. u. | 14 |
|
C1CC1 | 0.328152 | 0.328184 | 0.007237 | 0.007242 | 0.335278 | 0.335357 | 0.01187 | 0.011808 | 0.335278 | 0.335357 | 0.01187 | 0.011808 | 0.3188 | 0.318833 | 0.0046 | 0.0046 | [V2000]
gdb 16 20.15852 20.15302 12.5891 0.0005 30.82 -0.2888 0.1042 0.393 155.8145 0.081231 -117.824798 -117.821426 -117.820482 -117.849087 11.041
ChemNLP 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.0119 1.5143 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 0.7789 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 0.0077 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.0170 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 2.0268 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 0.7915 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 0.7817 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 -0.5129 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -0.5031 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
2 3 1 0
2 1 1 0
2 7 1 0
3 1 1 0
3 8 1 0
5 1 1 0
6 2 1 0
9 3 1 0
M END
[\V2000] | [V3000]
gdb 16 20.15852 20.15302 12.5891 0.0005 30.82 -0.2888 0.1042 0.393 155.8145 0.081231 -117.824798 -117.821426 -117.820482 -117.849087 11.041
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.011900 1.514300 0.010300 0
M V30 2 C 1.303000 0.778900 -0.006200 0
M V30 3 C 0.008700 0.007700 0.002000 0
M V30 4 H -0.305400 2.017000 0.925300 0
M V30 5 H -0.322800 2.026800 -0.893500 0
M V30 6 H 1.884900 0.791500 -0.921200 0
M V30 7 H 1.902300 0.781700 0.897700 0
M V30 8 H -0.270900 -0.512900 0.911400 0
M V30 9 H -0.288200 -0.503100 -0.907400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 4
M V30 2 1 2 3
M V30 3 1 2 1
M V30 4 1 2 7
M V30 5 1 3 1
M V30 6 1 3 8
M V30 7 1 5 1
M V30 8 1 6 2
M V30 9 1 9 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 16 20.15852 20.15302 12.5891 0.0005 30.82 -0.2888 0.1042 0.393 155.8145 0.081231 -117.824798 -117.821426 -117.820482 -117.849087 11.041
C -0.011900 1.514300 0.010300
C 1.303000 0.778900 -0.006200
C 0.008700 0.007700 0.002000
H -0.305400 2.017000 0.925300
H -0.322800 2.026800 -0.893500
H 1.884900 0.791500 -0.921200
H 1.902300 0.781700 0.897700
H -0.270900 -0.512900 0.911400
H -0.288200 -0.503100 -0.907400
[\XYZ] | false | [C][C][C][=C][NH1][C][=C][Ring1][Branch1][C] | InChI=1S/C5H5NO2/c1-3-2-4(7)5(8)6-3/h2H,1H3,(H,6,7,8) | CYCLOPROPANE | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the chemical with the {type_1} {entity_1} is 0.328 a. u. | 15 |
|
C1CO1 | 0.296356 | 0.299817 | 0.006823 | 0.068248 | 0.308758 | 0.316371 | 0.000006 | 0.081305 | 0.308758 | 0.316371 | 0.000006 | 0.081305 | 0.301844 | 0.306592 | 0.0015 | 0 | [V2000]
gdb 17 25.77385 22.12109 14.18066 1.7675 24.04 -0.2682 0.1042 0.3724 129.891 0.057289 -153.742562 -153.73941 -153.738466 -153.766642 9.176
ChemNLP 3D
7 7 0 0 0 0 0 0 0 0999 V2000
0.0154 1.4176 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.6492 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -0.0077 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 1.8859 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3353 1.8958 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 0.5626 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 0.5527 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
2 3 1 0
2 1 1 0
2 7 1 0
3 1 1 0
5 1 1 0
6 2 1 0
M END
[\V2000] | [V3000]
gdb 17 25.77385 22.12109 14.18066 1.7675 24.04 -0.2682 0.1042 0.3724 129.891 0.057289 -153.742562 -153.73941 -153.738466 -153.766642 9.176
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.015400 1.417600 0.009600 0
M V30 2 C 1.264800 0.649200 -0.006600 0
M V30 3 O -0.000200 -0.007700 0.002000 0
M V30 4 H -0.317600 1.885900 0.934800 0
M V30 5 H -0.335300 1.895800 -0.904000 0
M V30 6 H 1.832500 0.562600 -0.931900 0
M V30 7 H 1.850100 0.552700 0.906800 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 4
M V30 2 1 2 3
M V30 3 1 2 1
M V30 4 1 2 7
M V30 5 1 3 1
M V30 6 1 5 1
M V30 7 1 6 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
7
gdb 17 25.77385 22.12109 14.18066 1.7675 24.04 -0.2682 0.1042 0.3724 129.891 0.057289 -153.742562 -153.73941 -153.738466 -153.766642 9.176
C 0.015400 1.417600 0.009600
C 1.264800 0.649200 -0.006600
O -0.000200 -0.007700 0.002000
H -0.317600 1.885900 0.934800
H -0.335300 1.895800 -0.904000
H 1.832500 0.562600 -0.931900
H 1.850100 0.552700 0.906800
[\XYZ] | false | [O][=C][C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C5H7NO2/c1-6-4-2-5(7)8-3-4/h2,6H,3H2,1H3 | Oxirane
1-oxacycloprop-2-yne | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.296 a. u. | 16 |
|
CC(C)=O | 0.170282 | 0.258565 | 0 | 0.03422 | 0.16423 | 0.277322 | 0 | 0.02631 | 0.16423 | 0.277322 | 0 | 0.02631 | 0.165662 | 0.269615 | 0 | 0.0295 | [V2000]
gdb 18 10.12193 8.49011 4.89615 2.7362 35.53 -0.2431 -0.0087 0.2344 292.4367 0.083382 -193.08834 -193.082969 -193.082024 -193.116476 16.893
ChemNLP 3D
10 9 0 0 0 0 0 0 0 0999 V2000
-0.0031 1.4805 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -0.0289 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -0.7219 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 -0.6427 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 1.7467 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 1.8703 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 1.9507 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 -0.3247 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -1.7960 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -0.5295 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 7 1 0
2 4 2 0
2 3 1 0
3 9 1 0
3 8 1 0
5 1 1 0
6 1 1 0
10 3 1 0
M END
[\V2000] | [V3000]
gdb 18 10.12193 8.49011 4.89615 2.7362 35.53 -0.2431 -0.0087 0.2344 292.4367 0.083382 -193.08834 -193.082969 -193.082024 -193.116476 16.893
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.003100 1.480500 -0.172600 0
M V30 2 C -0.045300 -0.028900 0.001400 0
M V30 3 C 1.297100 -0.721900 0.168900 0
M V30 4 O -1.086400 -0.642700 0.006300 0
M V30 5 H 0.594000 1.746700 -1.052300 0
M V30 6 H -1.015400 1.870300 -0.283800 0
M V30 7 H 0.481000 1.950700 0.691000 0
M V30 8 H 1.825100 -0.324700 1.043300 0
M V30 9 H 1.148900 -1.796000 0.285500 0
M V30 10 H 1.936800 -0.529500 -0.700000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 7
M V30 3 2 2 4
M V30 4 1 2 3
M V30 5 1 3 9
M V30 6 1 3 8
M V30 7 1 5 1
M V30 8 1 6 1
M V30 9 1 10 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 18 10.12193 8.49011 4.89615 2.7362 35.53 -0.2431 -0.0087 0.2344 292.4367 0.083382 -193.08834 -193.082969 -193.082024 -193.116476 16.893
C -0.003100 1.480500 -0.172600
C -0.045300 -0.028900 0.001400
C 1.297100 -0.721900 0.168900
O -1.086400 -0.642700 0.006300
H 0.594000 1.746700 -1.052300
H -1.015400 1.870300 -0.283800
H 0.481000 1.950700 0.691000
H 1.825100 -0.324700 1.043300
H 1.148900 -1.796000 0.285500
H 1.936800 -0.529500 -0.700000
[\XYZ] | false | [C][C][=C][Branch1][C][N][C][=C][N][Ring1][=Branch1][C] | InChI=1S/C6H6O2/c1-4-2-5(7)6(8)3-4/h2H,3H2,1H3 | propan-2-one | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.170 a. u. | 17 |
|
CC(N)=O | 0.215963 | 0.257764 | 0.00061 | 0.029835 | 0.21194 | 0.273116 | 0.001305 | 0.018302 | 0.21194 | 0.273116 | 0.001305 | 0.018302 | 0.211717 | 0.267138 | 0.0006 | 0.0132 | [V2000]
gdb 19 10.78886 9.27509 5.14977 3.6367 31.83 -0.2436 0.0347 0.2783 267.6148 0.07319 -209.159302 -209.15402 -209.153076 -209.187468 16.561
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
0.0068 1.4997 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -0.0175 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 -0.6332 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 -0.6398 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9139 1.9292 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 1.9112 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 1.7852 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 -0.1318 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 -1.6392 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 3 1 0
3 9 1 0
3 8 1 0
4 2 2 0
5 1 1 0
6 1 1 0
M END
[\V2000] | [V3000]
gdb 19 10.78886 9.27509 5.14977 3.6367 31.83 -0.2436 0.0347 0.2783 267.6148 0.07319 -209.159302 -209.15402 -209.153076 -209.187468 16.561
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.006800 1.499700 -0.025700 0
M V30 2 C -0.027400 -0.017500 -0.148900 0
M V30 3 N 1.178300 -0.633200 0.056900 0
M V30 4 O -1.037200 -0.639800 -0.407300 0
M V30 5 H 0.913900 1.929200 -0.461000 0
M V30 6 H -0.870800 1.911200 -0.523500 0
M V30 7 H -0.028300 1.785200 1.031500 0
M V30 8 H 1.984100 -0.131800 0.386700 0
M V30 9 H 1.190500 -1.639200 0.100100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 1
M V30 3 1 2 3
M V30 4 1 3 9
M V30 5 1 3 8
M V30 6 2 4 2
M V30 7 1 5 1
M V30 8 1 6 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 19 10.78886 9.27509 5.14977 3.6367 31.83 -0.2436 0.0347 0.2783 267.6148 0.07319 -209.159302 -209.15402 -209.153076 -209.187468 16.561
C 0.006800 1.499700 -0.025700
C -0.027400 -0.017500 -0.148900
N 1.178300 -0.633200 0.056900
O -1.037200 -0.639800 -0.407300
H 0.913900 1.929200 -0.461000
H -0.870800 1.911200 -0.523500
H -0.028300 1.785200 1.031500
H 1.984100 -0.131800 0.386700
H 1.190500 -1.639200 0.100100
[\XYZ] | false | [C][C][C][Branch1][C][O][=C][NH1][C][=Ring1][=Branch1][O] | InChI=1S/C6H12O2/c1-5(2)8-6-3-7-4-6/h5-6H,3-4H2,1-2H3 | acetamide | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the compound with the {type_1} {entity_1} is 0.216 a. u. | 18 |
|
NC(N)=O | 0.247235 | 0.274273 | 0.001624 | 0.000174 | 0.244255 | 0.273194 | 0.000415 | 0.011396 | 0.244255 | 0.273194 | 0.000415 | 0.011396 | 0.242395 | 0.26569 | 0.001 | 0.0134 | [V2000]
gdb 20 11.1475 10.36388 5.42091 3.4869 28.07 -0.2495 0.0556 0.3051 244.2308 0.063824 -225.221461 -225.217075 -225.216131 -225.247724 15.292
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
0.0361 1.3608 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -0.0208 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -0.6233 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -0.6417 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 1.8346 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 1.8037 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 -0.1730 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 -1.6215 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
1 5 1 0
2 4 2 0
2 3 1 0
7 3 1 0
8 3 1 0
M END
[\V2000] | [V3000]
gdb 20 11.1475 10.36388 5.42091 3.4869 28.07 -0.2495 0.0556 0.3051 244.2308 0.063824 -225.221461 -225.217075 -225.216131 -225.247724 15.292
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 N 0.036100 1.360800 -0.124200 0
M V30 2 C -0.025900 -0.020800 0.002000 0
M V30 3 N 1.219700 -0.623300 0.119600 0
M V30 4 O -1.068200 -0.641700 0.008700 0
M V30 5 H 0.807500 1.834600 0.321400 0
M V30 6 H -0.858300 1.803700 0.022400 0
M V30 7 H 1.999300 -0.173000 -0.336000 0
M V30 8 H 1.182000 -1.621500 -0.021100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 6
M V30 3 1 1 5
M V30 4 2 2 4
M V30 5 1 2 3
M V30 6 1 7 3
M V30 7 1 8 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 20 11.1475 10.36388 5.42091 3.4869 28.07 -0.2495 0.0556 0.3051 244.2308 0.063824 -225.221461 -225.217075 -225.216131 -225.247724 15.292
N 0.036100 1.360800 -0.124200
C -0.025900 -0.020800 0.002000
N 1.219700 -0.623300 0.119600
O -1.068200 -0.641700 0.008700
H 0.807500 1.834600 0.321400
H -0.858300 1.803700 0.022400
H 1.999300 -0.173000 -0.336000
H 1.182000 -1.621500 -0.021100
[\XYZ] | false | [C][C][=C][C][Branch1][C][O][=C][O][Ring1][=Branch1] | InChI=1S/C2H2/c1-2/h1-2H | urea | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.247 a. u. | 19 |
|
CC(C)C | 0.350976 | 0.351817 | 0.003368 | 0.084068 | 0.345082 | 0.353476 | 0.004203 | 0.070949 | 0.345082 | 0.353476 | 0.004203 | 0.070949 | 0.335558 | 0.341644 | 0.0037 | 0.068 | [V2000]
gdb 21 7.75166 7.74847 4.48668 0.0897 45.46 -0.3167 0.0843 0.401 355.0621 0.131146 -158.342346 -158.336603 -158.335658 -158.370016 20.273
ChemNLP 3D
14 13 0 0 0 0 0 0 0 0999 V2000
-0.0322 1.5402 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 0.0075 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.5086 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 -0.5222 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 1.9741 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 1.9223 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 1.9127 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 -0.3731 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 -0.1559 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 -1.6033 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -0.1609 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 -0.1838 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -1.6171 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -0.1699 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 8 1 0
2 1 1 0
2 4 1 0
3 2 1 0
4 13 1 0
4 14 1 0
4 12 1 0
5 1 1 0
6 1 1 0
9 3 1 0
10 3 1 0
11 3 1 0
M END
[\V2000] | [V3000]
gdb 21 7.75166 7.74847 4.48668 0.0897 45.46 -0.3167 0.0843 0.401 355.0621 0.131146 -158.342346 -158.336603 -158.335658 -158.370016 20.273
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.032200 1.540200 0.010700 0
M V30 2 C 0.033800 0.007500 0.001800 0
M V30 3 C 0.713800 -0.508600 -1.273000 0
M V30 4 C 0.738500 -0.522200 1.257500 0
M V30 5 H 0.975200 1.974100 0.005300 0
M V30 6 H -0.562000 1.922300 -0.868400 0
M V30 7 H -0.548200 1.912700 0.902100 0
M V30 8 H -0.997500 -0.373100 0.009800 0
M V30 9 H 1.750700 -0.155900 -1.332700 0
M V30 10 H 0.734500 -1.603300 -1.299400 0
M V30 11 H 0.193700 -0.160900 -2.172000 0
M V30 12 H 0.236100 -0.183800 2.170100 0
M V30 13 H 0.759600 -1.617100 1.272300 0
M V30 14 H 1.776400 -0.169900 1.300500 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 8
M V30 3 1 2 1
M V30 4 1 2 4
M V30 5 1 3 2
M V30 6 1 4 13
M V30 7 1 4 14
M V30 8 1 4 12
M V30 9 1 5 1
M V30 10 1 6 1
M V30 11 1 9 3
M V30 12 1 10 3
M V30 13 1 11 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
14
gdb 21 7.75166 7.74847 4.48668 0.0897 45.46 -0.3167 0.0843 0.401 355.0621 0.131146 -158.342346 -158.336603 -158.335658 -158.370016 20.273
C -0.032200 1.540200 0.010700
C 0.033800 0.007500 0.001800
C 0.713800 -0.508600 -1.273000
C 0.738500 -0.522200 1.257500
H 0.975200 1.974100 0.005300
H -0.562000 1.922300 -0.868400
H -0.548200 1.912700 0.902100
H -0.997500 -0.373100 0.009800
H 1.750700 -0.155900 -1.332700
H 0.734500 -1.603300 -1.299400
H 0.193700 -0.160900 -2.172000
H 0.236100 -0.183800 2.170100
H 0.759600 -1.617100 1.272300
H 1.776400 -0.169900 1.300500
[\XYZ] | false | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=O] | InChI=1S/C3H2N4O/c4-1-2-6-3(5)8-7-2/h(H2,5,6,7) | 2-methylpropane | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.351 a. u. | 20 |
|
CC(C)O | 0.267477 | 0.327653 | 0.007917 | 0.028388 | 0.276745 | 0.327265 | 0.00595 | 0.008862 | 0.276745 | 0.327265 | 0.00595 | 0.008862 | 0.265745 | 0.323291 | 0.0052 | 0.0146 | [V2000]
gdb 22 8.67553 8.00568 4.75542 1.4259 38.58 -0.2612 0.074 0.3351 318.3721 0.107673 -194.267232 -194.261748 -194.260804 -194.294663 19.052
ChemNLP 3D
12 11 0 0 0 0 0 0 0 0999 V2000
-0.0332 1.5478 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 0.0186 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 -0.5360 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 -0.5171 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 1.9572 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 1.9209 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 1.9334 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5104 -0.3377 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -0.1879 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 -1.6289 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -0.2125 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -0.1558 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 7 1 0
2 4 1 0
2 3 1 0
3 11 1 0
3 9 1 0
5 1 1 0
6 1 1 0
8 2 1 0
10 3 1 0
12 4 1 0
M END
[\V2000] | [V3000]
gdb 22 8.67553 8.00568 4.75542 1.4259 38.58 -0.2612 0.074 0.3351 318.3721 0.107673 -194.267232 -194.261748 -194.260804 -194.294663 19.052
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.033200 1.547800 -0.004400 0
M V30 2 C -0.011100 0.018600 0.016800 0
M V30 3 C 0.709400 -0.536000 1.239800 0
M V30 4 O -1.332200 -0.517100 0.052400 0
M V30 5 H 0.982200 1.957200 -0.031800 0
M V30 6 H -0.563900 1.920900 -0.888500 0
M V30 7 H -0.540800 1.933400 0.885800 0
M V30 8 H 0.510400 -0.337700 -0.888200 0
M V30 9 H 0.222400 -0.187900 2.156500 0
M V30 10 H 0.682400 -1.628900 1.233100 0
M V30 11 H 1.754300 -0.212500 1.255200 0
M V30 12 H -1.818200 -0.155800 -0.695500 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 7
M V30 3 1 2 4
M V30 4 1 2 3
M V30 5 1 3 11
M V30 6 1 3 9
M V30 7 1 5 1
M V30 8 1 6 1
M V30 9 1 8 2
M V30 10 1 10 3
M V30 11 1 12 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
12
gdb 22 8.67553 8.00568 4.75542 1.4259 38.58 -0.2612 0.074 0.3351 318.3721 0.107673 -194.267232 -194.261748 -194.260804 -194.294663 19.052
C -0.033200 1.547800 -0.004400
C -0.011100 0.018600 0.016800
C 0.709400 -0.536000 1.239800
O -1.332200 -0.517100 0.052400
H 0.982200 1.957200 -0.031800
H -0.563900 1.920900 -0.888500
H -0.540800 1.933400 0.885800
H 0.510400 -0.337700 -0.888200
H 0.222400 -0.187900 2.156500
H 0.682400 -1.628900 1.233100
H 1.754300 -0.212500 1.255200
H -1.818200 -0.155800 -0.695500
[\XYZ] | false | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][#N] | InChI=1S/C7H6O/c1-2-6-4-5-8-7(6)3-1/h1,3-5H,2H2 | Propan-2-ol | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the molecule with the {type_1} {entity_1} is 0.267 a. u. | 21 |
|
C#CC#C | 0.205525 | 0.214674 | 0 | 0 | 0.178079 | 0.186609 | 0 | 0 | 0.178079 | 0.186609 | 0 | 0 | 0.175309 | 0.182776 | 0 | 0 | [V2000]
gdb 23 0. 4.4259726 4.4259726 0. 38.52 -0.2599 -0.0214 0.2386 278.6264 0.037354 -153.459846 -153.455442 -153.454498 -153.482621 15.312
ChemNLP 3D
6 5 0 0 0 0 0 0 0 0999 V2000
0.6810 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 3 0
2 3 3 0
3 5 1 0
4 6 1 0
M END
[\V2000] | [V3000]
gdb 23 0. 4.4259726 4.4259726 0. 38.52 -0.2599 -0.0214 0.2386 278.6264 0.037354 -153.459846 -153.455442 -153.454498 -153.482621 15.312
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.681000 0.000000 0.000000 0
M V30 2 C -0.681000 0.000000 0.000000 0
M V30 3 C -1.887700 0.000000 0.000000 0
M V30 4 C 1.887700 0.000000 0.000000 0
M V30 5 H -2.949600 0.000000 0.000000 0
M V30 6 H 2.949600 0.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 3 1 4
M V30 3 3 2 3
M V30 4 1 3 5
M V30 5 1 4 6
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
6
gdb 23 0. 4.4259726 4.4259726 0. 38.52 -0.2599 -0.0214 0.2386 278.6264 0.037354 -153.459846 -153.455442 -153.454498 -153.482621 15.312
C 0.681000 0.000000 0.000000
C -0.681000 0.000000 0.000000
C -1.887700 0.000000 0.000000
C 1.887700 0.000000 0.000000
H -2.949600 0.000000 0.000000
H 2.949600 0.000000 0.000000
[\XYZ] | false | [O][=C][C][=N][C][=C][O][Ring1][=Branch1] | InChI=1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3 | null | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.206 a. u. | 22 |
|
C#CC#N | 0.223816 | 0.233789 | 0 | 0 | 0.193083 | 0.202989 | 0 | 0 | 0.193083 | 0.202989 | 0 | 0 | 0.190439 | 0.199082 | 0 | 0 | [V2000]
gdb 24 0. 4.5793222 4.5793222 3.792 32.66 -0.3102 -0.0543 0.2559 260.1896 0.027259 -169.557758 -169.553764 -169.55282 -169.581024 12.93
ChemNLP 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.0151 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 0.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 0.0000 1.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 3 0
2 5 3 0
3 4 1 0
M END
[\V2000] | [V3000]
gdb 24 0. 4.5793222 4.5793222 3.792 32.66 -0.3102 -0.0543 0.2559 260.1896 0.027259 -169.557758 -169.553764 -169.55282 -169.581024 12.93
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.015100 0.000000 1.000000 0
M V30 2 C 1.382300 0.000000 1.000000 0
M V30 3 C -1.188600 0.000000 1.000000 0
M V30 4 H -2.251800 0.000000 1.000000 0
M V30 5 N 2.543000 0.000000 1.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 3 1 3
M V30 3 3 2 5
M V30 4 1 3 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
5
gdb 24 0. 4.5793222 4.5793222 3.792 32.66 -0.3102 -0.0543 0.2559 260.1896 0.027259 -169.557758 -169.553764 -169.55282 -169.581024 12.93
C 0.015100 0.000000 1.000000
C 1.382300 0.000000 1.000000
C -1.188600 0.000000 1.000000
H -2.251800 0.000000 1.000000
N 2.543000 0.000000 1.000000
[\XYZ] | false | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C] | InChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h1-2,7-8H,5-6H2 | null | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the molecule with the {type_1} {entity_1} is 0.224 a. u. | 23 |
|
N#CC#N | 0.248791 | 0.259795 | 0 | 0 | 0.212057 | 0.224184 | 0 | 0 | 0.212057 | 0.224184 | 0 | 0 | 0.209592 | 0.219992 | 0 | 0 | [V2000]
gdb 25 0 4.73269 4.73269 0.0023 27.7 -0.3696 -0.0926 0.277 242.9308 0.015951 -185.648533 -185.644825 -185.64388 -185.667652 10.398
ChemNLP 3D
4 3 0 0 0 0 0 0 0 0999 V2000
0.0175 -1.1613 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 -0.0034 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 1.3722 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 2.5301 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 3 0
M END
[\V2000] | [V3000]
gdb 25 0 4.73269 4.73269 0.0023 27.7 -0.3696 -0.0926 0.277 242.9308 0.015951 -185.648533 -185.644825 -185.64388 -185.667652 10.398
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 N 0.017500 -1.161300 -0.004200 0
M V30 2 C 0.002500 -0.003400 0.001800 0
M V30 3 C -0.016100 1.372200 0.009300 0
M V30 4 N -0.032600 2.530100 0.016100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 3 1 2
M V30 2 1 2 3
M V30 3 3 3 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
4
gdb 25 0 4.73269 4.73269 0.0023 27.7 -0.3696 -0.0926 0.277 242.9308 0.015951 -185.648533 -185.644825 -185.64388 -185.667652 10.398
N 0.017500 -1.161300 -0.004200
C 0.002500 -0.003400 0.001800
C -0.016100 1.372200 0.009300
N -0.032600 2.530100 0.016100
[\XYZ] | false | [C][O][C][=C][NH1][C][=C][Ring1][Branch1][N] | InChI=1S/C4H3N3O/c1-3-4(2-5-1)8-7-6-3/h1-2,5H | null | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.249 a. u. | 24 |
|
C#CC=O | 0.14777 | 0.213779 | 0.00019 | 0.000001 | 0.137297 | 0.182019 | 0.000123 | 0.000041 | 0.137297 | 0.182019 | 0.000123 | 0.000041 | 0.142073 | 0.182545 | 0.0002 | 0 | [V2000]
gdb 26 68.5171 4.8345 4.51586 2.7824 31.14 -0.2777 -0.0735 0.2042 268.3921 0.037208 -190.624631 -190.620363 -190.619419 -190.650543 13.049
ChemNLP 3D
6 5 0 0 0 0 0 0 0 0999 V2000
-0.0678 -0.0423 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.1638 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 1.9134 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2363 2.5743 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 1.7947 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 3.1437 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 5 1 0
3 2 1 0
4 3 3 0
6 4 1 0
M END
[\V2000] | [V3000]
gdb 26 68.5171 4.8345 4.51586 2.7824 31.14 -0.2777 -0.0735 0.2042 268.3921 0.037208 -190.624631 -190.620363 -190.619419 -190.650543 13.049
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.067800 -0.042300 0.002800 0
M V30 2 C -0.005600 1.163800 0.007400 0
M V30 3 C 1.229900 1.913400 0.000300 0
M V30 4 C 2.236300 2.574300 -0.005300 0
M V30 5 H -0.916700 1.794700 0.017800 0
M V30 6 H 3.134300 3.143700 -0.010400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 5
M V30 3 1 3 2
M V30 4 3 4 3
M V30 5 1 6 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
6
gdb 26 68.5171 4.8345 4.51586 2.7824 31.14 -0.2777 -0.0735 0.2042 268.3921 0.037208 -190.624631 -190.620363 -190.619419 -190.650543 13.049
O -0.067800 -0.042300 0.002800
C -0.005600 1.163800 0.007400
C 1.229900 1.913400 0.000300
C 2.236300 2.574300 -0.005300
H -0.916700 1.794700 0.017800
H 3.134300 3.143700 -0.010400
[\XYZ] | false | [C][#C][C][=Branch1][C][=O][C][C][C][#N] | InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3 | prop-2-ynal | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the compound with the {type_1} {entity_1} is 0.148 a. u. | 25 |
|
N#CC=O | 0.148691 | 0.251481 | 0.00057 | 0.000001 | 0.138382 | 0.21231 | 0.000402 | 0.000031 | 0.138382 | 0.21231 | 0.000402 | 0.000031 | 0.141378 | 0.21466 | 0.0005 | 0 | [V2000]
gdb 27 67.88408 5.00823 4.66413 2.3112 26.25 -0.3166 -0.11 0.2066 251.0007 0.02654 -206.721858 -206.717875 -206.716931 -206.747625 11.329
ChemNLP 3D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.0406 -0.0380 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 1.1619 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 1.9338 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 2.5706 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9263 1.7896 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 5 1 0
3 2 1 0
4 3 3 0
M END
[\V2000] | [V3000]
gdb 27 67.88408 5.00823 4.66413 2.3112 26.25 -0.3166 -0.11 0.2066 251.0007 0.02654 -206.721858 -206.717875 -206.716931 -206.747625 11.329
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.040600 -0.038000 0.002700 0
M V30 2 C -0.017700 1.161900 0.007500 0
M V30 3 C 1.233200 1.933800 0.000400 0
M V30 4 N 2.198600 2.570600 -0.004800 0
M V30 5 H -0.926300 1.789600 0.017600 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 5
M V30 3 1 3 2
M V30 4 3 4 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
5
gdb 27 67.88408 5.00823 4.66413 2.3112 26.25 -0.3166 -0.11 0.2066 251.0007 0.02654 -206.721858 -206.717875 -206.716931 -206.747625 11.329
O -0.040600 -0.038000 0.002700
C -0.017700 1.161900 0.007500
C 1.233200 1.933800 0.000400
N 2.198600 2.570600 -0.004800
H -0.926300 1.789600 0.017600
[\XYZ] | false | [C][#C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | InChI=1S/C4H4N4/c5-2-3-1-4(6)8-7-3/h1H,(H3,6,7,8) | formyl cyanide | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the chemical with the {type_1} {entity_1} is 0.149 a. u. | 26 |
|
O=CC=O | 0.108089 | 0.167426 | 0.000237 | 0 | 0.094007 | 0.154737 | 0.000068 | 0 | 0.094007 | 0.154737 | 0.000068 | 0 | 0.101097 | 0.159261 | 0.0002 | 0 | [V2000]
gdb 28 56.25048 4.77441 4.40088 0.002 26.12 -0.2668 -0.1113 0.1555 266.8164 0.036943 -227.798785 -227.79457 -227.793626 -227.825074 12.147
ChemNLP 3D
6 5 0 0 0 0 0 0 0 0999 V2000
0.0034 -0.0315 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 1.1708 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 1.9972 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 3.1995 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 1.7768 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 1.3912 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 5 1 0
3 2 1 0
3 4 2 0
6 3 1 0
M END
[\V2000] | [V3000]
gdb 28 56.25048 4.77441 4.40088 0.002 26.12 -0.2668 -0.1113 0.1555 266.8164 0.036943 -227.798785 -227.79457 -227.793626 -227.825074 12.147
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.003400 -0.031500 0.001600 0
M V30 2 C -0.017100 1.170800 0.006800 0
M V30 3 C 1.265600 1.997200 -0.000100 0
M V30 4 O 1.245100 3.199500 0.006800 0
M V30 5 H -0.946900 1.776800 0.018500 0
M V30 6 H 2.195300 1.391200 -0.010100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 5
M V30 3 1 3 2
M V30 4 2 3 4
M V30 5 1 6 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
6
gdb 28 56.25048 4.77441 4.40088 0.002 26.12 -0.2668 -0.1113 0.1555 266.8164 0.036943 -227.798785 -227.79457 -227.793626 -227.825074 12.147
O 0.003400 -0.031500 0.001600
C -0.017100 1.170800 0.006800
C 1.265600 1.997200 -0.000100
O 1.245100 3.199500 0.006800
H -0.946900 1.776800 0.018500
H 2.195300 1.391200 -0.010100
[\XYZ] | false | [C][C][C][=C][O][C][=C][Ring1][Branch1][N] | InChI=1S/C6H7NO/c1-6(2-3-6)5(8)4-7/h2-3H2,1H3 | oxaldehyde | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the molecule with the {type_1} {entity_1} is 0.108 a. u. | 27 |
|
CC#CC | 0.297233 | 0.297233 | 0.000888 | 0.000888 | 0.246011 | 0.256512 | 0 | 0 | 0.246011 | 0.256512 | 0 | 0 | 0.243273 | 0.252277 | 0 | 0 | [V2000]
gdb 29 80.28766 3.3688 3.3688 0. 42.32 -0.2412 0.0684 0.3096 400.2236 0.083896 -155.908941 -155.90318 -155.902236 -155.937641 17.447
ChemNLP 3D
10 9 0 0 0 0 0 0 0 0999 V2000
-0.0179 1.4668 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 0.0107 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -1.1927 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -2.6488 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 1.8759 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 1.8721 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 1.8519 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -3.0634 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -3.0432 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -3.0393 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 7 1 0
2 1 1 0
3 2 3 0
4 3 1 0
4 10 1 0
4 8 1 0
6 1 1 0
9 4 1 0
M END
[\V2000] | [V3000]
gdb 29 80.28766 3.3688 3.3688 0. 42.32 -0.2412 0.0684 0.3096 400.2236 0.083896 -155.908941 -155.90318 -155.902236 -155.937641 17.447
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.017900 1.466800 0.010100 0
M V30 2 C 0.001900 0.010700 0.002100 0
M V30 3 C 0.018200 -1.192700 -0.004500 0
M V30 4 C 0.038000 -2.648800 -0.012500 0
M V30 5 H 0.864600 1.875900 0.514800 0
M V30 6 H -0.032200 1.872100 -1.007900 0
M V30 7 H -0.902300 1.851900 0.530000 0
M V30 8 H -0.834800 -3.063400 0.504500 0
M V30 9 H 0.032800 -3.043200 -1.034900 0
M V30 10 H 0.932100 -3.039300 0.486300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 1 7
M V30 3 1 2 1
M V30 4 3 3 2
M V30 5 1 4 3
M V30 6 1 4 10
M V30 7 1 4 8
M V30 8 1 6 1
M V30 9 1 9 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 29 80.28766 3.3688 3.3688 0. 42.32 -0.2412 0.0684 0.3096 400.2236 0.083896 -155.908941 -155.90318 -155.902236 -155.937641 17.447
C -0.017900 1.466800 0.010100
C 0.001900 0.010700 0.002100
C 0.018200 -1.192700 -0.004500
C 0.038000 -2.648800 -0.012500
H 0.864600 1.875900 0.514800
H -0.032200 1.872100 -1.007900
H -0.902300 1.851900 0.530000
H -0.834800 -3.063400 0.504500
H 0.032800 -3.043200 -1.034900
H 0.932100 -3.039300 0.486300
[\XYZ] | false | [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O] | InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) | but-2-yne | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.297 a. u. | 28 |
|
C#CCC | 0.271272 | 0.283299 | -0 | 0.00587 | 0.249617 | 0.260866 | 0.000028 | 0.004969 | 0.249617 | 0.260866 | 0.000028 | 0.004969 | 0.242399 | 0.251891 | 0 | 0.0031 | [V2000]
gdb 30 27.39459 4.53005 4.08342 0.7067 40.09 -0.2592 0.0566 0.3157 333.9589 0.084338 -155.897345 -155.892291 -155.891347 -155.924226 17.13
ChemNLP 3D
10 9 0 0 0 0 0 0 0 0999 V2000
-0.0310 1.5478 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 0.0096 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -0.4995 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -0.8951 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 1.9662 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5608 1.9500 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 1.8823 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 -0.3743 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.3903 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -1.2560 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 7 1 0
2 9 1 0
2 1 1 0
2 8 1 0
3 2 1 0
4 3 3 0
6 1 1 0
10 4 1 0
M END
[\V2000] | [V3000]
gdb 30 27.39459 4.53005 4.08342 0.7067 40.09 -0.2592 0.0566 0.3157 333.9589 0.084338 -155.897345 -155.892291 -155.891347 -155.924226 17.13
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.031000 1.547800 0.031700 0
M V30 2 C 0.014900 0.009600 -0.020800 0
M V30 3 C 0.691000 -0.499500 -1.208600 0
M V30 4 C 1.252200 -0.895100 -2.195300 0
M V30 5 H 0.979000 1.966200 0.033700 0
M V30 6 H -0.560800 1.950000 -0.835800 0
M V30 7 H -0.545800 1.882300 0.937100 0
M V30 8 H 0.519200 -0.374300 0.875000 0
M V30 9 H -1.006400 -0.390300 0.013400 0
M V30 10 H 1.745900 -1.256000 -3.063000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 1 7
M V30 3 1 2 9
M V30 4 1 2 1
M V30 5 1 2 8
M V30 6 1 3 2
M V30 7 3 4 3
M V30 8 1 6 1
M V30 9 1 10 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 30 27.39459 4.53005 4.08342 0.7067 40.09 -0.2592 0.0566 0.3157 333.9589 0.084338 -155.897345 -155.892291 -155.891347 -155.924226 17.13
C -0.031000 1.547800 0.031700
C 0.014900 0.009600 -0.020800
C 0.691000 -0.499500 -1.208600
C 1.252200 -0.895100 -2.195300
H 0.979000 1.966200 0.033700
H -0.560800 1.950000 -0.835800
H -0.545800 1.882300 0.937100
H 0.519200 -0.374300 0.875000
H -1.006400 -0.390300 0.013400
H 1.745900 -1.256000 -3.063000
[\XYZ] | false | [C][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C] | InChI=1S/C4H4N4/c1-3-4(8-7-1)6-2-5-3/h1-2H,(H2,5,6,7,8) | but-1-yne | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the chemical with the {type_1} {entity_1} is 0.271 a. u. | 29 |
|
CCC#N | 0.316385 | 0.330234 | 0 | 0.01255 | 0.286998 | 0.301742 | 0.000064 | 0.008193 | 0.286998 | 0.301742 | 0.000064 | 0.008193 | 0.281647 | 0.293965 | 0 | 0.0062 | [V2000]
gdb 31 28.0016 4.67752 4.21765 3.9233 35.38 -0.3213 0.034 0.3553 314.5335 0.07419 -172.006141 -172.001467 -172.000523 -172.032826 14.988
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
-0.0252 1.5477 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 0.0100 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -0.5084 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.9036 -2.1474 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 1.9621 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 1.9460 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 1.8829 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -0.3823 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 -0.3983 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 7 1 0
2 9 1 0
2 1 1 0
2 8 1 0
3 2 1 0
4 3 3 0
6 1 1 0
M END
[\V2000] | [V3000]
gdb 31 28.0016 4.67752 4.21765 3.9233 35.38 -0.3213 0.034 0.3553 314.5335 0.07419 -172.006141 -172.001467 -172.000523 -172.032826 14.988
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.025200 1.547700 0.021300 0
M V30 2 C 0.011800 0.010000 -0.015600 0
M V30 3 C 0.689200 -0.508400 -1.203300 0
M V30 4 N 1.225700 -0.903600 -2.147400 0
M V30 5 H 0.985700 1.962100 0.023700 0
M V30 6 H -0.555200 1.946000 -0.847100 0
M V30 7 H -0.539600 1.882900 0.925400 0
M V30 8 H 0.524800 -0.382300 0.869300 0
M V30 9 H -1.004500 -0.398300 0.005300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 1 7
M V30 3 1 2 9
M V30 4 1 2 1
M V30 5 1 2 8
M V30 6 1 3 2
M V30 7 3 4 3
M V30 8 1 6 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 31 28.0016 4.67752 4.21765 3.9233 35.38 -0.3213 0.034 0.3553 314.5335 0.07419 -172.006141 -172.001467 -172.000523 -172.032826 14.988
C -0.025200 1.547700 0.021300
C 0.011800 0.010000 -0.015600
C 0.689200 -0.508400 -1.203300
N 1.225700 -0.903600 -2.147400
H 0.985700 1.962100 0.023700
H -0.555200 1.946000 -0.847100
H -0.539600 1.882900 0.925400
H 0.524800 -0.382300 0.869300
H -1.004500 -0.398300 0.005300
[\XYZ] | false | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O] | InChI=1S/C4H4N2O2/c5-3-2-8-6-1-4(3)7/h1-2H,5H2 | propanenitrile | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the compound with the {type_1} {entity_1} is 0.316 a. u. | 30 |
|
N#CCN | 0.249259 | 0.308173 | 0.010676 | 0.012435 | 0.238073 | 0.274949 | 0.002619 | 0.017297 | 0.238073 | 0.274949 | 0.002619 | 0.017297 | 0.238926 | 0.276112 | 0.0075 | 0.0013 | [V2000]
gdb 32 32.19893 4.76299 4.30696 4.4361 31.81 -0.2683 0.0173 0.2855 295.6635 0.063305 -188.042067 -188.037478 -188.036534 -188.06863 14.488
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.0361 1.4876 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 0.0252 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -0.5211 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -0.9596 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 1.8355 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 1.8568 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 -0.4088 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -0.3453 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 3 1 0
2 1 1 0
2 8 1 0
3 4 3 0
6 1 1 0
7 2 1 0
M END
[\V2000] | [V3000]
gdb 32 32.19893 4.76299 4.30696 4.4361 31.81 -0.2683 0.0173 0.2855 295.6635 0.063305 -188.042067 -188.037478 -188.036534 -188.06863 14.488
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.036100 1.487600 0.036800 0
M V30 2 C -0.010400 0.025200 -0.015100 0
M V30 3 C -1.371800 -0.521100 0.027400 0
M V30 4 N -2.440300 -0.959600 0.033700 0
M V30 5 H 0.917300 1.835500 0.052000 0
M V30 6 H -0.471600 1.856800 -0.802800 0
M V30 7 H 0.489500 -0.408800 -0.897200 0
M V30 8 H 0.528300 -0.345300 0.864700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 2 3
M V30 3 1 2 1
M V30 4 1 2 8
M V30 5 3 3 4
M V30 6 1 6 1
M V30 7 1 7 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 32 32.19893 4.76299 4.30696 4.4361 31.81 -0.2683 0.0173 0.2855 295.6635 0.063305 -188.042067 -188.037478 -188.036534 -188.06863 14.488
N -0.036100 1.487600 0.036800
C -0.010400 0.025200 -0.015100
C -1.371800 -0.521100 0.027400
N -2.440300 -0.959600 0.033700
H 0.917300 1.835500 0.052000
H -0.471600 1.856800 -0.802800
H 0.489500 -0.408800 -0.897200
H 0.528300 -0.345300 0.864700
[\XYZ] | false | [N][C][O][C][=C][C][=Ring1][Branch1][C][O] | InChI=1S/C6H9NO/c8-6-2-1-3-7(4-6)5-6/h1-2,8H,3-5H2 | 2-aminoacetonitrile | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the chemical with the {type_1} {entity_1} is 0.249 a. u. | 31 |
|
C#CCO | 0.251508 | 0.270857 | 0.000039 | 0.000629 | 0.23191 | 0.256028 | 0.000517 | 0.007117 | 0.23191 | 0.256028 | 0.000517 | 0.007117 | 0.226538 | 0.248051 | 0 | 0.0053 | [V2000]
gdb 33 35.11615 4.66117 4.22354 1.7211 33.1 -0.2595 0.0277 0.2872 300.0993 0.060632 -191.810916 -191.806025 -191.805081 -191.837634 15.855
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.0201 1.4574 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.0358 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -0.4748 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 -0.9197 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 1.7574 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 -0.3518 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 -0.3613 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 -1.3074 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
2 7 1 0
3 4 3 0
4 8 1 0
5 1 1 0
6 2 1 0
M END
[\V2000] | [V3000]
gdb 33 35.11615 4.66117 4.22354 1.7211 33.1 -0.2595 0.0277 0.2872 300.0993 0.060632 -191.810916 -191.806025 -191.805081 -191.837634 15.855
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.020100 1.457400 0.010100 0
M V30 2 C 0.001700 0.035800 0.002200 0
M V30 3 C -1.363700 -0.474800 0.012600 0
M V30 4 C -2.479000 -0.919700 0.020800 0
M V30 5 H 0.894500 1.757400 0.003300 0
M V30 6 H 0.519800 -0.351800 -0.889800 0
M V30 7 H 0.536700 -0.361300 0.880000 0
M V30 8 H -3.467700 -1.307400 0.028200 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 2 3
M V30 3 1 2 7
M V30 4 3 3 4
M V30 5 1 4 8
M V30 6 1 5 1
M V30 7 1 6 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 33 35.11615 4.66117 4.22354 1.7211 33.1 -0.2595 0.0277 0.2872 300.0993 0.060632 -191.810916 -191.806025 -191.805081 -191.837634 15.855
O -0.020100 1.457400 0.010100
C 0.001700 0.035800 0.002200
C -1.363700 -0.474800 0.012600
C -2.479000 -0.919700 0.020800
H 0.894500 1.757400 0.003300
H 0.519800 -0.351800 -0.889800
H 0.536700 -0.361300 0.880000
H -3.467700 -1.307400 0.028200
[\XYZ] | false | [N][C][NH1][C][=C][Branch1][C][O][C][=Ring1][=Branch1][O] | InChI=1S/C6H8N2/c1-3-5-8(2)6-4-7/h1H,5-6H2,2H3 | prop-2-yn-1-ol | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the chemical with the {type_1} {entity_1} is 0.252 a. u. | 32 |
|
N#CCO | 0.266753 | 0.306384 | 0.000594 | 0.000262 | 0.254925 | 0.283848 | 0.000656 | 0.000009 | 0.254925 | 0.283848 | 0.000656 | 0.000009 | 0.25371 | 0.277582 | 0 | 0.0005 | [V2000]
gdb 34 35.93172 4.83443 4.37827 4.6788 28.56 -0.3018 0.0022 0.3039 280.6659 0.050262 -207.916786 -207.912215 -207.911271 -207.943384 13.845
ChemNLP 3D
7 6 0 0 0 0 0 0 0 0999 V2000
-0.0374 1.4455 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 0.0344 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 -0.4887 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 -0.9369 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 1.7697 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -0.3633 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -0.3728 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
2 7 1 0
3 4 3 0
5 1 1 0
6 2 1 0
M END
[\V2000] | [V3000]
gdb 34 35.93172 4.83443 4.37827 4.6788 28.56 -0.3018 0.0022 0.3039 280.6659 0.050262 -207.916786 -207.912215 -207.911271 -207.943384 13.845
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.037400 1.445500 0.010100 0
M V30 2 C 0.012900 0.034400 0.002100 0
M V30 3 C -1.357500 -0.488700 0.012400 0
M V30 4 N -2.421400 -0.936900 0.020200 0
M V30 5 H 0.869000 1.769700 0.004200 0
M V30 6 H 0.516900 -0.363300 -0.892200 0
M V30 7 H 0.533900 -0.372800 0.882200 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 2 3
M V30 3 1 2 7
M V30 4 3 3 4
M V30 5 1 5 1
M V30 6 1 6 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
7
gdb 34 35.93172 4.83443 4.37827 4.6788 28.56 -0.3018 0.0022 0.3039 280.6659 0.050262 -207.916786 -207.912215 -207.911271 -207.943384 13.845
O -0.037400 1.445500 0.010100
C 0.012900 0.034400 0.002100
C -1.357500 -0.488700 0.012400
N -2.421400 -0.936900 0.020200
H 0.869000 1.769700 0.004200
H 0.516900 -0.363300 -0.892200
H 0.533900 -0.372800 0.882200
[\XYZ] | false | [C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C] | InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) | 2-hydroxyacetonitrile | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.267 a. u. | 33 |
|
CCC=O | 0.162753 | 0.284004 | 0.000063 | 0.031165 | 0.157154 | 0.29535 | 0.000045 | 0.012453 | 0.157154 | 0.29535 | 0.000045 | 0.012453 | 0.157239 | 0.291602 | 0.0001 | 0.0078 | [V2000]
gdb 35 26.14564 4.2893 4.12773 2.6741 35.83 -0.25 -0.0205 0.2295 333.3276 0.084175 -193.075202 -193.070116 -193.069171 -193.102798 15.954
ChemNLP 3D
10 9 0 0 0 0 0 0 0 0999 V2000
0.1688 1.5251 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 0.0619 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -0.4400 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -1.4357 1.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 1.6314 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 1.8943 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 2.1727 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 -0.0167 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -0.6025 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 0.2066 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 7 1 0
2 8 1 0
2 3 1 0
3 4 2 0
3 10 1 0
5 1 1 0
6 1 1 0
9 2 1 0
M END
[\V2000] | [V3000]
gdb 35 26.14564 4.2893 4.12773 2.6741 35.83 -0.25 -0.0205 0.2295 333.3276 0.084175 -193.075202 -193.070116 -193.069171 -193.102798 15.954
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.168800 1.525100 -0.157500 0
M V30 2 C -0.187400 0.061900 0.146800 0
M V30 3 C 0.509200 -0.440000 1.391300 0
M V30 4 O 1.181900 -1.435700 1.458200 0
M V30 5 H 1.231300 1.631400 -0.396300 0
M V30 6 H -0.407400 1.894300 -1.009700 0
M V30 7 H -0.049300 2.172700 0.698600 0
M V30 8 H -1.269100 -0.016700 0.328500 0
M V30 9 H 0.062800 -0.602500 -0.684700 0
M V30 10 H 0.353800 0.206600 2.288700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 7
M V30 3 1 2 8
M V30 4 1 2 3
M V30 5 2 3 4
M V30 6 1 3 10
M V30 7 1 5 1
M V30 8 1 6 1
M V30 9 1 9 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 35 26.14564 4.2893 4.12773 2.6741 35.83 -0.25 -0.0205 0.2295 333.3276 0.084175 -193.075202 -193.070116 -193.069171 -193.102798 15.954
C 0.168800 1.525100 -0.157500
C -0.187400 0.061900 0.146800
C 0.509200 -0.440000 1.391300
O 1.181900 -1.435700 1.458200
H 1.231300 1.631400 -0.396300
H -0.407400 1.894300 -1.009700
H -0.049300 2.172700 0.698600
H -1.269100 -0.016700 0.328500
H 0.062800 -0.602500 -0.684700
H 0.353800 0.206600 2.288700
[\XYZ] | false | [C][N][C][=C][O][C][=C][Ring1][Branch1][N] | InChI=1S/C5H5NO2/c1-4-3-8-6-5(4)2-7/h2-3H,1H3 | propanal | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the chemical with the {type_1} {entity_1} is 0.163 a. u. | 34 |
|
CNC=O | 0.218511 | 0.261501 | 0.001088 | 0.000338 | 0.215014 | 0.2715 | 0.001513 | 0.000636 | 0.215014 | 0.2715 | 0.001513 | 0.000636 | 0.213014 | 0.257135 | 0.0012 | 0.0001 | [V2000]
gdb 36 19.98749 6.11589 4.82584 3.7071 32.78 -0.2516 0.0335 0.2851 279.7863 0.074166 -209.144909 -209.139976 -209.139032 -209.172305 15.058
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
0.0147 1.4789 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 0.0383 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 -0.6686 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -0.1988 2.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 1.9674 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 1.7598 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 1.8239 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -0.4694 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -1.7525 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 7 1 0
2 3 1 0
3 4 2 0
5 1 1 0
6 1 1 0
8 2 1 0
9 3 1 0
M END
[\V2000] | [V3000]
gdb 36 19.98749 6.11589 4.82584 3.7071 32.78 -0.2516 0.0335 0.2851 279.7863 0.074166 -209.144909 -209.139976 -209.139032 -209.172305 15.058
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.014700 1.478900 -0.035100 0
M V30 2 N 0.187100 0.038300 -0.029100 0
M V30 3 C 0.457000 -0.668600 1.100700 0
M V30 4 O 0.584600 -0.198800 2.211200 0
M V30 5 H 0.760300 1.967400 -0.672000 0
M V30 6 H -0.984600 1.759800 -0.384900 0
M V30 7 H 0.142700 1.823900 0.991500 0
M V30 8 H 0.103900 -0.469400 -0.894600 0
M V30 9 H 0.550500 -1.752500 0.888700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 7
M V30 3 1 2 3
M V30 4 2 3 4
M V30 5 1 5 1
M V30 6 1 6 1
M V30 7 1 8 2
M V30 8 1 9 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 36 19.98749 6.11589 4.82584 3.7071 32.78 -0.2516 0.0335 0.2851 279.7863 0.074166 -209.144909 -209.139976 -209.139032 -209.172305 15.058
C 0.014700 1.478900 -0.035100
N 0.187100 0.038300 -0.029100
C 0.457000 -0.668600 1.100700
O 0.584600 -0.198800 2.211200
H 0.760300 1.967400 -0.672000
H -0.984600 1.759800 -0.384900
H 0.142700 1.823900 0.991500
H 0.103900 -0.469400 -0.894600
H 0.550500 -1.752500 0.888700
[\XYZ] | false | [C][C][=C][NH1][C][Branch1][C][C][=C][Ring1][=Branch1] | InChI=1S/C6H11NO/c1-6(2)5(8)4-7(6)3/h4H2,1-3H3 | N-methylformamide | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the molecule with the {type_1} {entity_1} is 0.219 a. u. | 35 |
|
COC=O | 0.220467 | 0.294332 | 0.001393 | 0.168838 | 0.215265 | 0.300192 | 0.001629 | 0.117169 | 0.215265 | 0.300192 | 0.001629 | 0.117169 | 0.212341 | 0.295178 | 0.0014 | 0.1333 | [V2000]
gdb 37 48.62351 4.67298 4.38187 3.92 29.47 -0.2814 0.0074 0.2888 293.917 0.061327 -229.013797 -229.009003 -229.008059 -229.041086 13.885
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
0.1065 1.4351 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 0.0472 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 -0.6365 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 -1.7996 -1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 2.0039 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 1.7693 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 1.6080 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -0.0023 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 5 1 0
1 7 1 0
3 2 1 0
4 3 2 0
6 1 1 0
8 3 1 0
M END
[\V2000] | [V3000]
gdb 37 48.62351 4.67298 4.38187 3.92 29.47 -0.2814 0.0074 0.2888 293.917 0.061327 -229.013797 -229.009003 -229.008059 -229.041086 13.885
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.106500 1.435100 0.033400 0
M V30 2 O 0.426900 0.047200 0.093100 0
M V30 3 C 0.507100 -0.636500 -1.063200 0
M V30 4 O 0.769300 -1.799600 -1.110100 0
M V30 5 H 0.923500 2.003900 0.484700 0
M V30 6 H -0.037600 1.769300 -1.000600 0
M V30 7 H -0.812700 1.608000 0.598700 0
M V30 8 H 0.304600 -0.002300 -1.949700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 5
M V30 3 1 1 7
M V30 4 1 3 2
M V30 5 2 4 3
M V30 6 1 6 1
M V30 7 1 8 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 37 48.62351 4.67298 4.38187 3.92 29.47 -0.2814 0.0074 0.2888 293.917 0.061327 -229.013797 -229.009003 -229.008059 -229.041086 13.885
C 0.106500 1.435100 0.033400
O 0.426900 0.047200 0.093100
C 0.507100 -0.636500 -1.063200
O 0.769300 -1.799600 -1.110100
H 0.923500 2.003900 0.484700
H -0.037600 1.769300 -1.000600
H -0.812700 1.608000 0.598700
H 0.304600 -0.002300 -1.949700
[\XYZ] | false | [C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][=O][C][C][Ring1][#Branch1] | InChI=1S/C7H6O/c1-3-5-7(8)6-4-2/h1-2H,5-6H2 | methyl formate | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the chemical with the {type_1} {entity_1} is 0.220 a. u. | 36 |
|
O=CCO | 0.157344 | 0.261924 | 0.000059 | 0.007798 | 0.151033 | 0.236952 | 0.000021 | 0.008765 | 0.151033 | 0.236952 | 0.000021 | 0.008765 | 0.151826 | 0.25299 | 0.0001 | 0.0096 | [V2000]
gdb 38 36.49282 4.31175 4.04493 1.7341 28.53 -0.2537 -0.0341 0.2196 303.8129 0.060508 -228.992613 -228.987769 -228.986825 -229.019918 14.78
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
0.1938 1.3717 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 0.0141 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -0.3964 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7773 -1.3723 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 1.9127 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -0.2652 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 -0.5752 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 0.3008 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 1 0
3 2 1 0
3 8 1 0
4 3 2 0
5 1 1 0
6 2 1 0
M END
[\V2000] | [V3000]
gdb 38 36.49282 4.31175 4.04493 1.7341 28.53 -0.2537 -0.0341 0.2196 303.8129 0.060508 -228.992613 -228.987769 -228.986825 -229.019918 14.78
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.193800 1.371700 0.314000 0
M V30 2 C 0.049900 0.014100 -0.045300 0
M V30 3 C -1.408900 -0.396400 -0.206000 0
M V30 4 O -1.777300 -1.372300 -0.803600 0
M V30 5 H -0.017200 1.912700 -0.453400 0
M V30 6 H 0.604400 -0.265200 -0.952100 0
M V30 7 H 0.467400 -0.575200 0.781800 0
M V30 8 H -2.118400 0.300800 0.298700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 2 7
M V30 3 1 3 2
M V30 4 1 3 8
M V30 5 2 4 3
M V30 6 1 5 1
M V30 7 1 6 2
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 38 36.49282 4.31175 4.04493 1.7341 28.53 -0.2537 -0.0341 0.2196 303.8129 0.060508 -228.992613 -228.987769 -228.986825 -229.019918 14.78
O 0.193800 1.371700 0.314000
C 0.049900 0.014100 -0.045300
C -1.408900 -0.396400 -0.206000
O -1.777300 -1.372300 -0.803600
H -0.017200 1.912700 -0.453400
H 0.604400 -0.265200 -0.952100
H 0.467400 -0.575200 0.781800
H -2.118400 0.300800 0.298700
[\XYZ] | false | [C][=C][C][=C][NH1][C][=C][Ring1][Branch1][C][Ring1][Branch2] | InChI=1S/C2H3N5O/c3-2-4-6-7(1-8)5-2/h1H,(H2,3,5) | 2-hydroxyacetaldehyde | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the compound with the {type_1} {entity_1} is 0.157 a. u. | 37 |
|
CCCC | 0.350399 | 0.353887 | 0 | 0 | 0.349093 | 0.353822 | 0 | 0 | 0.349093 | 0.353822 | 0 | 0 | 0.336205 | 0.338979 | 0 | 0 | [V2000]
gdb 39 23.44662 3.60588 3.38683 0. 45.71 -0.317 0.0937 0.4107 426.2996 0.131708 -158.340943 -158.33517 -158.334226 -158.36894 19.668
ChemNLP 3D
14 13 0 0 0 0 0 0 0 0999 V2000
-0.0301 1.5580 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0071 0.0283 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -0.5299 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -2.0596 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 1.9785 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 1.9621 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 1.9269 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 -0.3491 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 -0.3654 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -0.1525 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -0.1361 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -2.4637 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 -2.4800 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -2.4285 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 9 1 0
2 8 1 0
3 2 1 0
4 13 1 0
4 3 1 0
4 12 1 0
5 1 1 0
6 1 1 0
10 3 1 0
11 3 1 0
14 4 1 0
M END
[\V2000] | [V3000]
gdb 39 23.44662 3.60588 3.38683 0. 45.71 -0.317 0.0937 0.4107 426.2996 0.131708 -158.340943 -158.33517 -158.334226 -158.36894 19.668
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.030100 1.558000 0.029800 0
M V30 2 C 0.007100 0.028300 -0.007100 0
M V30 3 C 0.713200 -0.529900 -1.247700 0
M V30 4 C 0.750400 -2.059600 -1.284600 0
M V30 5 H 0.982000 1.978500 0.028000 0
M V30 6 H -0.555800 1.962100 -0.842700 0
M V30 7 H -0.540800 1.926900 0.924900 0
M V30 8 H 0.509300 -0.349100 0.893600 0
M V30 9 H -1.017300 -0.365400 0.032100 0
M V30 10 H 0.211000 -0.152500 -2.148400 0
M V30 11 H 1.737600 -0.136100 -1.286900 0
M V30 12 H 1.276200 -2.463700 -0.412100 0
M V30 13 H -0.261700 -2.480000 -1.282700 0
M V30 14 H 1.261100 -2.428500 -2.179700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 1
M V30 3 1 2 9
M V30 4 1 2 8
M V30 5 1 3 2
M V30 6 1 4 13
M V30 7 1 4 3
M V30 8 1 4 12
M V30 9 1 5 1
M V30 10 1 6 1
M V30 11 1 10 3
M V30 12 1 11 3
M V30 13 1 14 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
14
gdb 39 23.44662 3.60588 3.38683 0. 45.71 -0.317 0.0937 0.4107 426.2996 0.131708 -158.340943 -158.33517 -158.334226 -158.36894 19.668
C -0.030100 1.558000 0.029800
C 0.007100 0.028300 -0.007100
C 0.713200 -0.529900 -1.247700
C 0.750400 -2.059600 -1.284600
H 0.982000 1.978500 0.028000
H -0.555800 1.962100 -0.842700
H -0.540800 1.926900 0.924900
H 0.509300 -0.349100 0.893600
H -1.017300 -0.365400 0.032100
H 0.211000 -0.152500 -2.148400
H 1.737600 -0.136100 -1.286900
H 1.276200 -2.463700 -0.412100
H -0.261700 -2.480000 -1.282700
H 1.261100 -2.428500 -2.179700
[\XYZ] | false | [C][C][=N][C][=N][C][=N][Ring1][=Branch1] | InChI=1S/C7H6O/c1-3-5-7(8)6-4-2/h1-2H3 | butane | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the molecule with the {type_1} {entity_1} is 0.350 a. u. | 38 |
|
CCCO | 0.266369 | 0.318438 | 0.000464 | 0.020207 | 0.278256 | 0.308207 | 0.001279 | 0.008931 | 0.278256 | 0.308207 | 0.001279 | 0.008931 | 0.262783 | 0.310664 | 0.0001 | 0.0147 | [V2000]
gdb 40 26.59789 3.79186 3.53779 1.3402 38.61 -0.2619 0.081 0.3429 382.8628 0.108241 -194.261089 -194.255495 -194.254551 -194.28893 18.431
ChemNLP 3D
12 11 0 0 0 0 0 0 0 0999 V2000
-0.0038 1.5220 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -0.0078 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 -0.5665 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 -1.9839 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 1.8941 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 1.9376 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 1.9280 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -0.3953 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -0.4049 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 -0.2040 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -0.1946 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 -2.3382 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 3 1 0
2 9 1 0
3 10 1 0
4 12 1 0
4 3 1 0
5 1 1 0
6 1 1 0
8 2 1 0
11 3 1 0
M END
[\V2000] | [V3000]
gdb 40 26.59789 3.79186 3.53779 1.3402 38.61 -0.2619 0.081 0.3429 382.8628 0.108241 -194.261089 -194.255495 -194.254551 -194.28893 18.431
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.003800 1.522000 0.010300 0
M V30 2 C -0.035900 -0.007800 0.002300 0
M V30 3 C -1.452200 -0.566500 0.012800 0
M V30 4 O -1.368000 -1.983900 0.004500 0
M V30 5 H 1.024800 1.894100 0.002400 0
M V30 6 H -0.512900 1.937600 -0.866500 0
M V30 7 H -0.495800 1.928000 0.901200 0
M V30 8 H 0.481400 -0.395300 -0.883200 0
M V30 9 H 0.498300 -0.404900 0.873300 0
M V30 10 H -1.987300 -0.204000 0.906700 0
M V30 11 H -2.004300 -0.194600 -0.866700 0
M V30 12 H -2.261700 -2.338200 0.010300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 1
M V30 3 1 2 3
M V30 4 1 2 9
M V30 5 1 3 10
M V30 6 1 4 12
M V30 7 1 4 3
M V30 8 1 5 1
M V30 9 1 6 1
M V30 10 1 8 2
M V30 11 1 11 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
12
gdb 40 26.59789 3.79186 3.53779 1.3402 38.61 -0.2619 0.081 0.3429 382.8628 0.108241 -194.261089 -194.255495 -194.254551 -194.28893 18.431
C -0.003800 1.522000 0.010300
C -0.035900 -0.007800 0.002300
C -1.452200 -0.566500 0.012800
O -1.368000 -1.983900 0.004500
H 1.024800 1.894100 0.002400
H -0.512900 1.937600 -0.866500
H -0.495800 1.928000 0.901200
H 0.481400 -0.395300 -0.883200
H 0.498300 -0.404900 0.873300
H -1.987300 -0.204000 0.906700
H -2.004300 -0.194600 -0.866700
H -2.261700 -2.338200 0.010300
[\XYZ] | false | [O][=C][C][=N][O][N][=C][Ring1][=Branch1][F] | InChI=1S/C6H6O/c1-3-4-5-6-7-2/h1H,6H2,2H3 | propan-1-ol | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.266 a. u. | 39 |
|
CCOC | 0.27245 | 0.310489 | 0.046213 | 0.010129 | 0.285028 | 0.315164 | 0.063006 | 0.008088 | 0.285028 | 0.315164 | 0.063006 | 0.008088 | 0.276248 | 0.310888 | 0.0468 | 0.0101 | [V2000]
gdb 41 28.29567 4.14901 3.88349 1.0363 39.34 -0.2503 0.0925 0.3428 368.9331 0.107895 -194.254127 -194.248585 -194.247641 -194.281899 17.888
ChemNLP 3D
12 11 0 0 0 0 0 0 0 0999 V2000
-0.0052 1.5087 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 -0.0104 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -0.4634 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -1.8651 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 1.9042 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 1.8918 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5126 1.8781 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 -0.4100 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -0.3837 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 -2.3245 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -2.2985 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -2.1181 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 3 1 0
3 4 1 0
4 10 1 0
4 12 1 0
5 1 1 0
6 1 1 0
8 2 1 0
9 2 1 0
11 4 1 0
M END
[\V2000] | [V3000]
gdb 41 28.29567 4.14901 3.88349 1.0363 39.34 -0.2503 0.0925 0.3428 368.9331 0.107895 -194.254127 -194.248585 -194.247641 -194.281899 17.888
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.005200 1.508700 0.033100 0
M V30 2 C 0.013200 -0.010400 0.019900 0
M V30 3 O 0.697600 -0.463400 1.168700 0
M V30 4 C 0.766900 -1.865100 1.246000 0
M V30 5 H 1.014500 1.904200 0.030000 0
M V30 6 H -0.529900 1.891800 -0.847300 0
M V30 7 H -0.512600 1.878100 0.928800 0
M V30 8 H -1.016000 -0.410000 0.007100 0
M V30 9 H 0.510900 -0.383700 -0.892200 0
M V30 10 H -0.234200 -2.324500 1.289800 0
M V30 11 H 1.301300 -2.298500 0.384900 0
M V30 12 H 1.309900 -2.118100 2.160100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 1
M V30 3 1 2 3
M V30 4 1 3 4
M V30 5 1 4 10
M V30 6 1 4 12
M V30 7 1 5 1
M V30 8 1 6 1
M V30 9 1 8 2
M V30 10 1 9 2
M V30 11 1 11 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
12
gdb 41 28.29567 4.14901 3.88349 1.0363 39.34 -0.2503 0.0925 0.3428 368.9331 0.107895 -194.254127 -194.248585 -194.247641 -194.281899 17.888
C -0.005200 1.508700 0.033100
C 0.013200 -0.010400 0.019900
O 0.697600 -0.463400 1.168700
C 0.766900 -1.865100 1.246000
H 1.014500 1.904200 0.030000
H -0.529900 1.891800 -0.847300
H -0.512600 1.878100 0.928800
H -1.016000 -0.410000 0.007100
H 0.510900 -0.383700 -0.892200
H -0.234200 -2.324500 1.289800
H 1.301300 -2.298500 0.384900
H 1.309900 -2.118100 2.160100
[\XYZ] | false | [N][C][=C][C][=C][C][=N][Ring1][=Branch1] | InChI=1S/C3H4N4O/c4-3-1-5-7(2-8)6-3/h1-2H,(H2,4,6) | methoxyethane | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.272 a. u. | 40 |
|
OCCO | 0.260113 | 0.287589 | 0.00151 | 0.024655 | 0.26576 | 0.299227 | 0.001043 | 0.016259 | 0.26576 | 0.299227 | 0.001043 | 0.016259 | 0.255933 | 0.284969 | 0.0019 | 0.0191 | [V2000]
gdb 42 14.79671 5.6956 4.58846 0.0075 31.42 -0.2594 0.0584 0.3179 297.8398 0.085172 -230.183076 -230.177723 -230.176779 -230.211195 16.837
ChemNLP 3D
10 9 0 0 0 0 0 0 0 0999 V2000
-0.0142 1.4264 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 0.0072 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -0.5556 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 -0.1056 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 1.6415 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -0.4332 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 -0.2490 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 -1.6498 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -0.2722 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 0.8094 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 1 0
3 2 1 0
3 9 1 0
4 10 1 0
4 3 1 0
5 1 1 0
6 2 1 0
8 3 1 0
M END
[\V2000] | [V3000]
gdb 42 14.79671 5.6956 4.58846 0.0075 31.42 -0.2594 0.0584 0.3179 297.8398 0.085172 -230.183076 -230.177723 -230.176779 -230.211195 16.837
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.014200 1.426400 -0.054200 0
M V30 2 C -0.003900 0.007200 0.035000 0
M V30 3 C -1.423200 -0.555600 -0.012600 0
M V30 4 O -2.112300 -0.105600 -1.172300 0
M V30 5 H -0.189900 1.641500 -0.975600 0
M V30 6 H 0.596600 -0.433200 -0.774100 0
M V30 7 H 0.473100 -0.249000 0.987500 0
M V30 8 H -1.394900 -1.649800 -0.062800 0
M V30 9 H -1.965000 -0.272200 0.901300 0
M V30 10 H -2.359300 0.809400 -1.006100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 7
M V30 3 1 3 2
M V30 4 1 3 9
M V30 5 1 4 10
M V30 6 1 4 3
M V30 7 1 5 1
M V30 8 1 6 2
M V30 9 1 8 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 42 14.79671 5.6956 4.58846 0.0075 31.42 -0.2594 0.0584 0.3179 297.8398 0.085172 -230.183076 -230.177723 -230.176779 -230.211195 16.837
O -0.014200 1.426400 -0.054200
C -0.003900 0.007200 0.035000
C -1.423200 -0.555600 -0.012600
O -2.112300 -0.105600 -1.172300
H -0.189900 1.641500 -0.975600
H 0.596600 -0.433200 -0.774100
H 0.473100 -0.249000 0.987500
H -1.394900 -1.649800 -0.062800
H -1.965000 -0.272200 0.901300
H -2.359300 0.809400 -1.006100
[\XYZ] | false | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][C][Ring1][#Branch1] | InChI=1S/C4H3N3O/c5-2-1-4-6-3-7-8-4/h3H,1H2 | ethane-1,2-diol | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.260 a. u. | 41 |
|
CC1CC1 | 0.312146 | 0.321925 | 0.015005 | 0.001486 | 0.315731 | 0.325412 | 0.017806 | 0.00188 | 0.315731 | 0.325412 | 0.017806 | 0.00188 | 0.303568 | 0.31392 | 0.0112 | 0.0009 | [V2000]
gdb 43 15.61472 6.31363 5.54514 0.1136 41.96 -0.2727 0.1012 0.3738 298.6061 0.109284 -157.116735 -157.11209 -157.111146 -157.143262 16.49
ChemNLP 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.0360 1.5209 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 0.0100 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -0.7125 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -0.7027 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 1.9539 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1964 1.8944 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 1.9059 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -0.4800 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2690 -1.6390 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -0.1113 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -0.0949 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 -1.6225 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 5 1 0
1 7 1 0
2 4 1 0
3 2 1 0
3 4 1 0
4 12 1 0
4 11 1 0
6 1 1 0
8 2 1 0
9 3 1 0
10 3 1 0
M END
[\V2000] | [V3000]
gdb 43 15.61472 6.31363 5.54514 0.1136 41.96 -0.2727 0.1012 0.3738 298.6061 0.109284 -157.116735 -157.11209 -157.111146 -157.143262 16.49
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.036000 1.520900 0.015700 0
M V30 2 C 0.019400 0.010000 0.048100 0
M V30 3 C 1.308900 -0.712500 -0.249200 0
M V30 4 C 0.753500 -0.702700 1.155600 0
M V30 5 H 0.901100 1.953900 0.382800 0
M V30 6 H -0.196400 1.894400 -1.002100 0
M V30 7 H -0.846900 1.905900 0.644500 0
M V30 8 H -0.884200 -0.480000 -0.305700 0
M V30 9 H 1.269000 -1.639000 -0.811500 0
M V30 10 H 2.190100 -0.111300 -0.449300 0
M V30 11 H 1.262500 -0.094900 1.896900 0
M V30 12 H 0.335400 -1.622500 1.549800 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 5
M V30 3 1 1 7
M V30 4 1 2 4
M V30 5 1 3 2
M V30 6 1 3 4
M V30 7 1 4 12
M V30 8 1 4 11
M V30 9 1 6 1
M V30 10 1 8 2
M V30 11 1 9 3
M V30 12 1 10 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
12
gdb 43 15.61472 6.31363 5.54514 0.1136 41.96 -0.2727 0.1012 0.3738 298.6061 0.109284 -157.116735 -157.11209 -157.111146 -157.143262 16.49
C -0.036000 1.520900 0.015700
C 0.019400 0.010000 0.048100
C 1.308900 -0.712500 -0.249200
C 0.753500 -0.702700 1.155600
H 0.901100 1.953900 0.382800
H -0.196400 1.894400 -1.002100
H -0.846900 1.905900 0.644500
H -0.884200 -0.480000 -0.305700
H 1.269000 -1.639000 -0.811500
H 2.190100 -0.111300 -0.449300
H 1.262500 -0.094900 1.896900
H 0.335400 -1.622500 1.549800
[\XYZ] | false | [C][O][C][=C][NH1][C][=C][Ring1][Branch1][O] | InChI=1S/C5H11NO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H2,6,7) | methylcyclopropane | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.312 a. u. | 42 |
|
CN1CC1 | 0.264501 | 0.291994 | 0.047915 | 0.041876 | 0.272646 | 0.302166 | 0.052818 | 0.03151 | 0.272646 | 0.302166 | 0.052818 | 0.03151 | 0.268535 | 0.290169 | 0.0312 | 0.0261 | [V2000]
gdb 45 16.58914 7.18798 6.11415 1.1353 39.02 -0.2304 0.0968 0.3271 270.5508 0.097671 -173.147782 -173.143343 -173.142399 -173.174073 15.298
ChemNLP 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-0.0528 1.4742 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 0.0219 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -0.5645 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.5406 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 1.9718 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 1.7910 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 1.8194 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 -1.4819 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 0.1102 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 0.1500 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.4402 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 5 1 0
1 7 1 0
2 4 1 0
3 2 1 0
3 4 1 0
4 11 1 0
4 10 1 0
6 1 1 0
8 3 1 0
9 3 1 0
M END
[\V2000] | [V3000]
gdb 45 16.58914 7.18798 6.11415 1.1353 39.02 -0.2304 0.0968 0.3271 270.5508 0.097671 -173.147782 -173.143343 -173.142399 -173.174073 15.298
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.052800 1.474200 0.010000 0
M V30 2 N 0.019400 0.021900 0.063300 0
M V30 3 C 1.325100 -0.564500 -0.214200 0
M V30 4 C 0.780500 -0.540600 1.172400 0
M V30 5 H 0.867800 1.971800 0.363000 0
M V30 6 H -0.238500 1.791000 -1.021400 0
M V30 7 H -0.886800 1.819400 0.629500 0
M V30 8 H 1.319900 -1.481900 -0.796000 0
M V30 9 H 2.152000 0.110200 -0.432900 0
M V30 10 H 1.245600 0.150000 1.875000 0
M V30 11 H 0.370100 -1.440200 1.622300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 5
M V30 3 1 1 7
M V30 4 1 2 4
M V30 5 1 3 2
M V30 6 1 3 4
M V30 7 1 4 11
M V30 8 1 4 10
M V30 9 1 6 1
M V30 10 1 8 3
M V30 11 1 9 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
11
gdb 45 16.58914 7.18798 6.11415 1.1353 39.02 -0.2304 0.0968 0.3271 270.5508 0.097671 -173.147782 -173.143343 -173.142399 -173.174073 15.298
C -0.052800 1.474200 0.010000
N 0.019400 0.021900 0.063300
C 1.325100 -0.564500 -0.214200
C 0.780500 -0.540600 1.172400
H 0.867800 1.971800 0.363000
H -0.238500 1.791000 -1.021400
H -0.886800 1.819400 0.629500
H 1.319900 -1.481900 -0.796000
H 2.152000 0.110200 -0.432900
H 1.245600 0.150000 1.875000
H 0.370100 -1.440200 1.622300
[\XYZ] | false | [C][N][C][Branch1][C][N][=C][C][=C][Ring1][=Branch1][O] | InChI=1S/C3H5N3O2/c4-3(5-1-7)6-2-8/h1-2H,(H3,4,5,6,7,8) | 1-methylaziridine | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.265 a. u. | 43 |
|
OC1CC1 | 0.251772 | 0.287852 | 0.011122 | 0.000124 | 0.261563 | 0.28092 | 0.008516 | 0.000631 | 0.261563 | 0.28092 | 0.008516 | 0.000631 | 0.248672 | 0.281603 | 0.008 | 0.0001 | [V2000]
gdb 46 16.79477 6.71015 5.86781 1.3894 34.64 -0.239 0.0775 0.3166 263.966 0.085106 -193.034988 -193.030356 -193.029411 -193.061689 15.679
ChemNLP 3D
10 10 0 0 0 0 0 0 0 0999 V2000
0.2158 1.3539 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -0.0283 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -0.7150 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -0.6428 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 1.7906 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -0.5240 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 -1.6684 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -0.0885 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 0.0306 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -1.5464 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 5 1 0
2 4 1 0
2 3 1 0
3 7 1 0
3 8 1 0
4 9 1 0
4 3 1 0
6 2 1 0
10 4 1 0
M END
[\V2000] | [V3000]
gdb 46 16.79477 6.71015 5.86781 1.3894 34.64 -0.239 0.0775 0.3166 263.966 0.085106 -193.034988 -193.030356 -193.029411 -193.061689 15.679
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.215800 1.353900 -0.107000 0
M V30 2 C 0.016300 -0.028300 -0.029200 0
M V30 3 C -0.390800 -0.715000 1.243200 0
M V30 4 C -1.351200 -0.642800 0.062700 0
M V30 5 H -0.436400 1.790600 0.450100 0
M V30 6 H 0.749800 -0.524000 -0.656200 0
M V30 7 H 0.059600 -1.668400 1.497300 0
M V30 8 H -0.613700 -0.088500 2.101700 0
M V30 9 H -2.198200 0.030600 0.154100 0
M V30 10 H -1.564000 -1.546400 -0.498300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 5
M V30 3 1 2 4
M V30 4 1 2 3
M V30 5 1 3 7
M V30 6 1 3 8
M V30 7 1 4 9
M V30 8 1 4 3
M V30 9 1 6 2
M V30 10 1 10 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 46 16.79477 6.71015 5.86781 1.3894 34.64 -0.239 0.0775 0.3166 263.966 0.085106 -193.034988 -193.030356 -193.029411 -193.061689 15.679
O 0.215800 1.353900 -0.107000
C 0.016300 -0.028300 -0.029200
C -0.390800 -0.715000 1.243200
C -1.351200 -0.642800 0.062700
H -0.436400 1.790600 0.450100
H 0.749800 -0.524000 -0.656200
H 0.059600 -1.668400 1.497300
H -0.613700 -0.088500 2.101700
H -2.198200 0.030600 0.154100
H -1.564000 -1.546400 -0.498300
[\XYZ] | false | [C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O] | InChI=1S/C4H5N3O/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)(H,6,7) | cyclopropanol | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.252 a. u. | 44 |
|
C1CCC1 | 0.329555 | 0.329555 | 0.045712 | 0.045712 | 0.336775 | 0.336816 | 0.049221 | 0.051246 | 0.336775 | 0.336816 | 0.049221 | 0.051246 | 0.322251 | 0.322251 | 0.0348 | 0.0348 | [V2000]
gdb 47 10.66107 10.66107 6.30452 0. 41.83 -0.2982 0.0956 0.3938 268.4432 0.110511 -157.115484 -157.111322 -157.110378 -157.141657 14.696
ChemNLP 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.0254 1.5403 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 1.5042 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 0.0615 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 -0.0107 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 1.9964 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 2.0003 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 1.5138 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 2.2599 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -0.6796 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 0.0575 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 -0.4853 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 -0.4724 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
1 5 1 0
2 3 1 0
2 8 1 0
3 10 1 0
4 3 1 0
4 11 1 0
6 1 1 0
7 2 1 0
9 3 1 0
12 4 1 0
M END
[\V2000] | [V3000]
gdb 47 10.66107 10.66107 6.30452 0. 41.83 -0.2982 0.0956 0.3938 268.4432 0.110511 -157.115484 -157.111322 -157.110378 -157.141657 14.696
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.025400 1.540300 -0.042200 0
M V30 2 C 1.525600 1.504200 0.041200 0
M V30 3 C 1.421500 0.061500 0.608400 0
M V30 4 C -0.026400 -0.010700 0.049400 0
M V30 5 H -0.465900 1.996400 0.849600 0
M V30 6 H -0.479000 2.000300 -0.923700 0
M V30 7 H 1.982500 1.513800 -0.953000 0
M V30 8 H 2.021900 2.259900 0.655200 0
M V30 9 H 2.142900 -0.679600 0.255300 0
M V30 10 H 1.431100 0.057500 1.702600 0
M V30 11 H -0.790500 -0.485300 0.670000 0
M V30 12 H -0.052300 -0.472400 -0.942400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 4
M V30 3 1 1 5
M V30 4 1 2 3
M V30 5 1 2 8
M V30 6 1 3 10
M V30 7 1 4 3
M V30 8 1 4 11
M V30 9 1 6 1
M V30 10 1 7 2
M V30 11 1 9 3
M V30 12 1 12 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
12
gdb 47 10.66107 10.66107 6.30452 0. 41.83 -0.2982 0.0956 0.3938 268.4432 0.110511 -157.115484 -157.111322 -157.110378 -157.141657 14.696
C -0.025400 1.540300 -0.042200
C 1.525600 1.504200 0.041200
C 1.421500 0.061500 0.608400
C -0.026400 -0.010700 0.049400
H -0.465900 1.996400 0.849600
H -0.479000 2.000300 -0.923700
H 1.982500 1.513800 -0.953000
H 2.021900 2.259900 0.655200
H 2.142900 -0.679600 0.255300
H 1.431100 0.057500 1.702600
H -0.790500 -0.485300 0.670000
H -0.052300 -0.472400 -0.942400
[\XYZ] | false | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C] | InChI=1S/C6H6O2/c1-2-3-6(8)4-5-7/h1,5H,3-4H2 | cyclobutane | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the chemical with the {type_1} {entity_1} is 0.330 a. u. | 45 |
|
C1COC1 | 0.257175 | 0.270638 | 0.001853 | 0.023421 | 0.274651 | 0.283838 | 0.014656 | 0.019137 | 0.274651 | 0.283838 | 0.014656 | 0.019137 | 0.261879 | 0.277682 | 0.0023 | 0.0238 | [V2000]
gdb 48 12.06545 11.77731 6.71997 1.7978 34.56 -0.2424 0.0859 0.3283 236.9759 0.086675 -193.034094 -193.029968 -193.029024 -193.060777 12.915
ChemNLP 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.0349 1.5526 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 1.4546 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 0.0235 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.0224 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 2.1130 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 1.8939 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 1.7353 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 1.9551 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 -0.3560 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -0.5757 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
1 5 1 0
2 3 1 0
2 8 1 0
4 3 1 0
4 9 1 0
6 1 1 0
7 2 1 0
10 4 1 0
M END
[\V2000] | [V3000]
gdb 48 12.06545 11.77731 6.71997 1.7978 34.56 -0.2424 0.0859 0.3283 236.9759 0.086675 -193.034094 -193.029968 -193.029024 -193.060777 12.915
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.034900 1.552600 -0.085100 0
M V30 2 C 1.493500 1.454600 0.101100 0
M V30 3 O 1.427300 0.023500 0.272500 0
M V30 4 C -0.006300 0.022400 0.109400 0
M V30 5 H -0.565800 2.113000 0.685900 0
M V30 6 H -0.366300 1.893900 -1.066900 0
M V30 7 H 2.100300 1.735300 -0.769000 0
M V30 8 H 1.900200 1.955100 0.989000 0
M V30 9 H -0.519900 -0.356000 1.002400 0
M V30 10 H -0.319700 -0.575700 -0.755600 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 4
M V30 3 1 1 5
M V30 4 1 2 3
M V30 5 1 2 8
M V30 6 1 4 3
M V30 7 1 4 9
M V30 8 1 6 1
M V30 9 1 7 2
M V30 10 1 10 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 48 12.06545 11.77731 6.71997 1.7978 34.56 -0.2424 0.0859 0.3283 236.9759 0.086675 -193.034094 -193.029968 -193.029024 -193.060777 12.915
C -0.034900 1.552600 -0.085100
C 1.493500 1.454600 0.101100
O 1.427300 0.023500 0.272500
C -0.006300 0.022400 0.109400
H -0.565800 2.113000 0.685900
H -0.366300 1.893900 -1.066900
H 2.100300 1.735300 -0.769000
H 1.900200 1.955100 0.989000
H -0.519900 -0.356000 1.002400
H -0.319700 -0.575700 -0.755600
[\XYZ] | false | [C][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][C] | InChI=1S/C6H8O2/c1-4-2-5(7)6(8)3-4/h4H,2-3H2,1H3 | oxetane | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.257 a. u. | 46 |
|
CC(C)=NO | 0.23719 | 0.262261 | 0.003288 | 0.006249 | 0.227674 | 0.259135 | 0.003118 | 0.207221 | 0.227674 | 0.259135 | 0.003118 | 0.207221 | 0.232043 | 0.256253 | 0.0026 | 0.0037 | [V2000]
gdb 49 8.63483 4.11977 2.88825 0.6875 45.37 -0.2392 0.0192 0.2584 452.5112 0.100501 -248.375248 -248.368823 -248.367879 -248.405354 21.616
ChemNLP 3D
12 11 0 0 0 0 0 0 0 0999 V2000
-0.1026 1.4991 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -0.0034 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 -0.7689 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 -0.6920 -1.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 0.1322 -2.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 1.9469 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 1.8361 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 1.8746 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 -0.5730 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 -1.8406 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -0.4555 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1398 -0.5125 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 1 1 0
2 3 1 0
3 9 1 0
3 11 1 0
4 2 2 0
5 4 1 0
6 1 1 0
7 1 1 0
10 3 1 0
12 5 1 0
M END
[\V2000] | [V3000]
gdb 49 8.63483 4.11977 2.88825 0.6875 45.37 -0.2392 0.0192 0.2584 452.5112 0.100501 -248.375248 -248.368823 -248.367879 -248.405354 21.616
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.102600 1.499100 -0.001300 0
M V30 2 C -0.005200 -0.003400 -0.027200 0
M V30 3 C -0.006900 -0.768900 1.264300 0
M V30 4 N 0.081900 -0.692000 -1.100900 0
M V30 5 O 0.074400 0.132200 -2.242000 0
M V30 6 H 0.783400 1.946900 -0.463500 0
M V30 7 H -0.961500 1.836100 -0.590200 0
M V30 8 H -0.198500 1.874600 1.019300 0
M V30 9 H -0.926200 -0.573000 1.829800 0
M V30 10 H 0.072600 -1.840600 1.075200 0
M V30 11 H 0.829400 -0.455500 1.901300 0
M V30 12 H 0.139800 -0.512500 -2.953900 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 8
M V30 2 1 2 1
M V30 3 1 2 3
M V30 4 1 3 9
M V30 5 1 3 11
M V30 6 2 4 2
M V30 7 1 5 4
M V30 8 1 6 1
M V30 9 1 7 1
M V30 10 1 10 3
M V30 11 1 12 5
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
12
gdb 49 8.63483 4.11977 2.88825 0.6875 45.37 -0.2392 0.0192 0.2584 452.5112 0.100501 -248.375248 -248.368823 -248.367879 -248.405354 21.616
C -0.102600 1.499100 -0.001300
C -0.005200 -0.003400 -0.027200
C -0.006900 -0.768900 1.264300
N 0.081900 -0.692000 -1.100900
O 0.074400 0.132200 -2.242000
H 0.783400 1.946900 -0.463500
H -0.961500 1.836100 -0.590200
H -0.198500 1.874600 1.019300
H -0.926200 -0.573000 1.829800
H 0.072600 -1.840600 1.075200
H 0.829400 -0.455500 1.901300
H 0.139800 -0.512500 -2.953900
[\XYZ] | false | [C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O] | InChI=1S/C4H4N4/c1-3-4(2-5-1)7-8-6-3/h1-2,5H,(H,6,7) | N-propan-2-ylidenehydroxylamine | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the molecule with the {type_1} {entity_1} is 0.237 a. u. | 47 |
|
c1cc[nH]c1 | 0.234198 | 0.251092 | 0 | 0.168173 | 0.237113 | 0.250411 | 0 | 0.159553 | 0.237113 | 0.250411 | 0 | 0.159553 | 0.225667 | 0.238485 | 0 | 0.1584 | [V2000]
gdb 50 9.17136 9.04195 4.5531 1.8689 43.14 -0.2029 0.0499 0.2528 303.9808 0.082433 -210.101789 -210.097816 -210.096872 -210.12818 14.821
ChemNLP 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.0083 1.3536 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 1.8246 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 0.7370 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.4311 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -0.0184 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 1.9277 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 2.8831 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 0.7734 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 -1.4554 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 -0.5770 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 7 1 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 10 1 0
5 1 1 0
8 3 1 0
9 4 1 0
M END
[\V2000] | [V3000]
gdb 50 9.17136 9.04195 4.5531 1.8689 43.14 -0.2029 0.0499 0.2528 303.9808 0.082433 -210.101789 -210.097816 -210.096872 -210.12818 14.821
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.008300 1.353600 0.010000 0
M V30 2 C 1.280300 1.824600 -0.000200 0
M V30 3 C 2.122200 0.737000 -0.014500 0
M V30 4 C 1.308500 -0.431100 -0.012800 0
M V30 5 C -0.003400 -0.018400 0.002400 0
M V30 6 H -0.832400 1.927700 0.021200 0
M V30 7 H 1.484700 2.883100 0.003500 0
M V30 8 H 3.200700 0.773400 -0.024900 0
M V30 9 H 1.648100 -1.455400 -0.021800 0
M V30 10 H -0.925500 -0.577000 0.008400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 7
M V30 3 1 2 1
M V30 4 1 3 4
M V30 5 2 3 2
M V30 6 2 4 5
M V30 7 1 5 10
M V30 8 1 5 1
M V30 9 1 8 3
M V30 10 1 9 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
10
gdb 50 9.17136 9.04195 4.5531 1.8689 43.14 -0.2029 0.0499 0.2528 303.9808 0.082433 -210.101789 -210.097816 -210.096872 -210.12818 14.821
N -0.008300 1.353600 0.010000
C 1.280300 1.824600 -0.000200
C 2.122200 0.737000 -0.014500
C 1.308500 -0.431100 -0.012800
C -0.003400 -0.018400 0.002400
H -0.832400 1.927700 0.021200
H 1.484700 2.883100 0.003500
H 3.200700 0.773400 -0.024900
H 1.648100 -1.455400 -0.021800
H -0.925500 -0.577000 0.008400
[\XYZ] | false | [C][C][=C][NH1][C][Branch1][C][O][=C][Ring1][=Branch1] | InChI=1S/C4H4N2O2/c1-3-4(2-7)8-6-5-3/h2H,1H3 | 1H-pyrrole | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the chemical with the {type_1} {entity_1} is 0.234 a. u. | 48 |
|
c1c[nH]cn1 | 0.247706 | 0.249144 | 0.097485 | 0.000009 | 0.242938 | 0.252443 | 0.003012 | 0.141741 | 0.242938 | 0.252443 | 0.003012 | 0.141741 | 0.240183 | 0.243839 | 0 | 0.1595 | [V2000]
gdb 51 9.77329 9.41192 4.7946 3.6193 39.13 -0.2253 0.0332 0.2585 283.6817 0.071145 -226.160842 -226.157088 -226.156144 -226.187104 13.371
ChemNLP 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.0100 1.3564 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 1.7958 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 0.6564 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -0.4628 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 -0.0071 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 1.9362 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 2.8434 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 0.5757 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 -0.6041 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 7 1 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 9 1 0
5 1 1 0
8 3 1 0
M END
[\V2000] | [V3000]
gdb 51 9.77329 9.41192 4.7946 3.6193 39.13 -0.2253 0.0332 0.2585 283.6817 0.071145 -226.160842 -226.157088 -226.156144 -226.187104 13.371
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.010000 1.356400 0.010000 0
M V30 2 C 1.295400 1.795800 -0.000500 0
M V30 3 C 2.055500 0.656400 -0.014200 0
M V30 4 N 1.253900 -0.462800 -0.012600 0
M V30 5 C 0.023000 -0.007100 0.002000 0
M V30 6 H -0.832000 1.936200 0.021300 0
M V30 7 H 1.545500 2.843400 0.002900 0
M V30 8 H 3.131800 0.575700 -0.025200 0
M V30 9 H -0.876700 -0.604100 0.007500 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 2 7
M V30 3 1 2 1
M V30 4 1 3 4
M V30 5 2 3 2
M V30 6 2 4 5
M V30 7 1 5 9
M V30 8 1 5 1
M V30 9 1 8 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 51 9.77329 9.41192 4.7946 3.6193 39.13 -0.2253 0.0332 0.2585 283.6817 0.071145 -226.160842 -226.157088 -226.156144 -226.187104 13.371
N -0.010000 1.356400 0.010000
C 1.295400 1.795800 -0.000500
C 2.055500 0.656400 -0.014200
N 1.253900 -0.462800 -0.012600
C 0.023000 -0.007100 0.002000
H -0.832000 1.936200 0.021300
H 1.545500 2.843400 0.002900
H 3.131800 0.575700 -0.025200
H -0.876700 -0.604100 0.007500
[\XYZ] | false | [C][C][C][=C][NH1][C][=C][Ring1][Branch1][N] | InChI=1S/C5H9NO2/c1-2-6(5-8)3-4-7/h4-5H,2-3H2,1H3 | 1H-imidazole | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the molecule with the {type_1} {entity_1} is 0.248 a. u. | 49 |
|
c1ccoc1 | 0.247014 | 0.289635 | 0.167303 | 0 | 0.241949 | 0.259836 | 0.158886 | 0.000115 | 0.241949 | 0.259836 | 0.158886 | 0.000115 | 0.23123 | 0.258844 | 0.1517 | 0.0001 | [V2000]
gdb 52 9.50228 9.29497 4.69874 0.5571 39.2 -0.2246 0.0199 0.2445 289.005 0.069883 -229.969129 -229.965414 -229.96447 -229.995393 13.358
ChemNLP 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.0326 1.3507 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 1.7917 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 0.7438 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -0.4385 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -0.0078 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 2.8616 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 0.7987 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 -1.4638 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 -0.5090 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 9 1 0
5 1 1 0
7 3 1 0
8 4 1 0
M END
[\V2000] | [V3000]
gdb 52 9.50228 9.29497 4.69874 0.5571 39.2 -0.2246 0.0199 0.2445 289.005 0.069883 -229.969129 -229.965414 -229.96447 -229.995393 13.358
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.032600 1.350700 0.009700 0
M V30 2 C 1.253200 1.791700 -0.000300 0
M V30 3 C 2.116600 0.743800 -0.014400 0
M V30 4 C 1.304000 -0.438500 -0.012800 0
M V30 5 C 0.016300 -0.007800 0.001900 0
M V30 6 H 1.379500 2.861600 0.004300 0
M V30 7 H 3.193800 0.798700 -0.024600 0
M V30 8 H 1.638600 -1.463800 -0.021600 0
M V30 9 H -0.937400 -0.509000 0.008400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 6
M V30 2 1 2 1
M V30 3 1 3 4
M V30 4 2 3 2
M V30 5 2 4 5
M V30 6 1 5 9
M V30 7 1 5 1
M V30 8 1 7 3
M V30 9 1 8 4
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 52 9.50228 9.29497 4.69874 0.5571 39.2 -0.2246 0.0199 0.2445 289.005 0.069883 -229.969129 -229.965414 -229.96447 -229.995393 13.358
O -0.032600 1.350700 0.009700
C 1.253200 1.791700 -0.000300
C 2.116600 0.743800 -0.014400
C 1.304000 -0.438500 -0.012800
C 0.016300 -0.007800 0.001900
H 1.379500 2.861600 0.004300
H 3.193800 0.798700 -0.024600
H 1.638600 -1.463800 -0.021600
H -0.937400 -0.509000 0.008400
[\XYZ] | false | [C][#C][C][Branch1][Ring1][C][#C][C][O][Ring1][Branch1] | InChI=1S/C7H6O/c1-3-7-5-8-4-6(7)2/h1,4-5H,2H3 | furan | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the compound with the {type_1} {entity_1} is 0.247 a. u. | 50 |
|
c1cocn1 | 0.24658 | 0.248356 | 0.002921 | 0.129314 | 0.237199 | 0.24585 | 0.002725 | 0.142718 | 0.237199 | 0.24585 | 0.002725 | 0.142718 | 0.238073 | 0.242641 | 0.1472 | 0.0031 | [V2000]
gdb 53 10.10926 9.69372 4.94857 1.5081 35.17 -0.2509 0.001 0.2519 269.2444 0.058593 -246.02915 -246.025614 -246.024669 -246.055309 12.04
ChemNLP 3D
8 8 0 0 0 0 0 0 0 0999 V2000
-0.0381 1.3564 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 1.7686 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 0.6663 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -0.4673 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 0.0056 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 2.8310 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1253 0.5978 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -0.5334 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 8 1 0
5 1 1 0
7 3 1 0
M END
[\V2000] | [V3000]
gdb 53 10.10926 9.69372 4.94857 1.5081 35.17 -0.2509 0.001 0.2519 269.2444 0.058593 -246.02915 -246.025614 -246.024669 -246.055309 12.04
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.038100 1.356400 0.009800 0
M V30 2 C 1.265000 1.768600 -0.000600 0
M V30 3 C 2.049600 0.666300 -0.014100 0
M V30 4 N 1.242300 -0.467300 -0.012400 0
M V30 5 C 0.040200 0.005600 0.001800 0
M V30 6 H 1.435100 2.831000 0.003400 0
M V30 7 H 3.125300 0.597800 -0.024800 0
M V30 8 H -0.893900 -0.533400 0.008000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 6
M V30 2 1 2 1
M V30 3 1 3 4
M V30 4 2 3 2
M V30 5 2 4 5
M V30 6 1 5 8
M V30 7 1 5 1
M V30 8 1 7 3
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 53 10.10926 9.69372 4.94857 1.5081 35.17 -0.2509 0.001 0.2519 269.2444 0.058593 -246.02915 -246.025614 -246.024669 -246.055309 12.04
O -0.038100 1.356400 0.009800
C 1.265000 1.768600 -0.000600
C 2.049600 0.666300 -0.014100
N 1.242300 -0.467300 -0.012400
C 0.040200 0.005600 0.001800
H 1.435100 2.831000 0.003400
H 3.125300 0.597800 -0.024800
H -0.893900 -0.533400 0.008000
[\XYZ] | false | [O][N][=C][C][C][C][C][Ring1][Branch1] | InChI=1S/C4H5N3O/c1-2-3(1)4-5-7-8-6-4/h3H,1-2H2 | 1,3-oxazole | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.247 a. u. | 51 |
|
CC(C)(C)C | 0.339096 | 0.339105 | 0.113311 | 0.113314 | 0.341071 | 0.341088 | 0.072268 | 0.072777 | 0.341071 | 0.341088 | 0.072268 | 0.072777 | 0.333015 | 0.33303 | 0.0858 | 0.0858 | [V2000]
gdb 54 4.4178 4.41753 4.41717 0.0003 56.01 -0.3145 0.0737 0.3882 486.2719 0.158836 -197.632222 -197.625241 -197.624297 -197.661411 26.084
ChemNLP 3D
17 16 0 0 0 0 0 0 0 0999 V2000
-0.0186 1.5349 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -0.5139 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 -0.5367 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 -0.5005 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 1.9442 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 1.9284 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 1.9189 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 -0.1760 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -1.6089 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -0.1498 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -0.1889 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 -1.6323 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 -0.1998 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -0.1355 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 -1.5952 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 -0.1534 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 1 1 0
2 4 1 0
2 3 1 0
3 11 1 0
3 10 1 0
3 9 1 0
4 14 1 0
5 2 1 0
6 1 1 0
7 1 1 0
12 4 1 0
13 4 1 0
15 5 1 0
16 5 1 0
17 5 1 0
M END
[\V2000] | [V3000]
gdb 54 4.4178 4.41753 4.41717 0.0003 56.01 -0.3145 0.0737 0.3882 486.2719 0.158836 -197.632222 -197.625241 -197.624297 -197.661411 26.084
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.018600 1.534900 0.010400 0
M V30 2 C 0.002100 -0.004100 0.002000 0
M V30 3 C 0.746400 -0.513900 1.248900 0
M V30 4 C -1.441900 -0.536700 0.013100 0
M V30 5 C 0.722300 -0.500500 -1.264500 0
M V30 6 H 0.997800 1.944200 0.004400 0
M V30 7 H -0.541800 1.928400 -0.868200 0
M V30 8 H -0.527600 1.918900 0.901500 0
M V30 9 H 0.255500 -0.176000 2.168300 0
M V30 10 H 0.778200 -1.608900 1.270900 0
M V30 11 H 1.779600 -0.149800 1.269400 0
M V30 12 H -1.998700 -0.188900 -0.864100 0
M V30 13 H -1.459600 -1.632300 0.006500 0
M V30 14 H -1.980900 -0.199800 0.905600 0
M V30 15 H 1.754800 -0.135500 -1.301200 0
M V30 16 H 0.754000 -1.595200 -1.298200 0
M V30 17 H 0.213600 -0.153400 -2.170700 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 8
M V30 2 1 2 1
M V30 3 1 2 4
M V30 4 1 2 3
M V30 5 1 3 11
M V30 6 1 3 10
M V30 7 1 3 9
M V30 8 1 4 14
M V30 9 1 5 2
M V30 10 1 6 1
M V30 11 1 7 1
M V30 12 1 12 4
M V30 13 1 13 4
M V30 14 1 15 5
M V30 15 1 16 5
M V30 16 1 17 5
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
17
gdb 54 4.4178 4.41753 4.41717 0.0003 56.01 -0.3145 0.0737 0.3882 486.2719 0.158836 -197.632222 -197.625241 -197.624297 -197.661411 26.084
C -0.018600 1.534900 0.010400
C 0.002100 -0.004100 0.002000
C 0.746400 -0.513900 1.248900
C -1.441900 -0.536700 0.013100
C 0.722300 -0.500500 -1.264500
H 0.997800 1.944200 0.004400
H -0.541800 1.928400 -0.868200
H -0.527600 1.918900 0.901500
H 0.255500 -0.176000 2.168300
H 0.778200 -1.608900 1.270900
H 1.779600 -0.149800 1.269400
H -1.998700 -0.188900 -0.864100
H -1.459600 -1.632300 0.006500
H -1.980900 -0.199800 0.905600
H 1.754800 -0.135500 -1.301200
H 0.754000 -1.595200 -1.298200
H 0.213600 -0.153400 -2.170700
[\XYZ] | false | [C][C][N][C][=C][O][C][Ring1][Branch1][=O] | InChI=1S/C6H8O2/c1-3-4-6(7)5-8-2/h1H,4-5H2,2H3 | 2,2-dimethylpropane | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the compound with the {type_1} {entity_1} is 0.339 a. u. | 52 |
|
CC(C)(C)O | 0.264905 | 0.328133 | 0.018322 | 0.076298 | 0.274224 | 0.324348 | 0.010263 | 0.020522 | 0.274224 | 0.324348 | 0.010263 | 0.020522 | 0.266513 | 0.321285 | 0.0129 | 0.025 | [V2000]
gdb 55 4.69474 4.66938 4.47909 1.384 49.04 -0.2601 0.0664 0.3265 449.0573 0.134977 -233.560626 -233.553779 -233.552834 -233.589759 25.128
ChemNLP 3D
15 14 0 0 0 0 0 0 0 0999 V2000
-0.0086 1.5427 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.0070 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -0.5184 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -0.5493 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 -0.4836 -1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 1.9402 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 1.9070 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 1.9488 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 -0.2017 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -1.6113 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -0.1407 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 -0.1991 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -1.6426 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 -0.2306 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -0.1549 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
1 8 1 0
2 3 1 0
3 11 1 0
3 9 1 0
4 2 1 0
4 14 1 0
5 2 1 0
7 1 1 0
10 3 1 0
12 4 1 0
13 4 1 0
15 5 1 0
M END
[\V2000] | [V3000]
gdb 55 4.69474 4.66938 4.47909 1.384 49.04 -0.2601 0.0664 0.3265 449.0573 0.134977 -233.560626 -233.553779 -233.552834 -233.589759 25.128
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.008600 1.542700 0.001500 0
M V30 2 C 0.005100 0.007000 0.018600 0
M V30 3 C 0.761400 -0.518400 1.247700 0
M V30 4 C -1.420100 -0.549300 -0.021200 0
M V30 5 O 0.625900 -0.483600 -1.176600 0
M V30 6 H 1.013600 1.940200 0.002800 0
M V30 7 H -0.514600 1.907000 -0.897100 0
M V30 8 H -0.522100 1.948800 0.879200 0
M V30 9 H 0.281300 -0.201700 2.179400 0
M V30 10 H 0.799700 -1.611300 1.230200 0
M V30 11 H 1.791000 -0.140700 1.260800 0
M V30 12 H -1.938500 -0.199100 -0.918300 0
M V30 13 H -1.399400 -1.642600 -0.045600 0
M V30 14 H -1.988500 -0.230600 0.857300 0
M V30 15 H 1.531100 -0.154900 -1.192100 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 6
M V30 2 1 1 2
M V30 3 1 1 8
M V30 4 1 2 3
M V30 5 1 3 11
M V30 6 1 3 9
M V30 7 1 4 2
M V30 8 1 4 14
M V30 9 1 5 2
M V30 10 1 7 1
M V30 11 1 10 3
M V30 12 1 12 4
M V30 13 1 13 4
M V30 14 1 15 5
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
15
gdb 55 4.69474 4.66938 4.47909 1.384 49.04 -0.2601 0.0664 0.3265 449.0573 0.134977 -233.560626 -233.553779 -233.552834 -233.589759 25.128
C -0.008600 1.542700 0.001500
C 0.005100 0.007000 0.018600
C 0.761400 -0.518400 1.247700
C -1.420100 -0.549300 -0.021200
O 0.625900 -0.483600 -1.176600
H 1.013600 1.940200 0.002800
H -0.514600 1.907000 -0.897100
H -0.522100 1.948800 0.879200
H 0.281300 -0.201700 2.179400
H 0.799700 -1.611300 1.230200
H 1.791000 -0.140700 1.260800
H -1.938500 -0.199100 -0.918300
H -1.399400 -1.642600 -0.045600
H -1.988500 -0.230600 0.857300
H 1.531100 -0.154900 -1.192100
[\XYZ] | false | [N][C][C][Branch1][C][O][=C][NH1][C][=Ring1][=Branch1][O] | InChI=1S/CHN/c1-2/h1H | 2-methylpropan-2-ol | The S0 -> S1 transition energy computed using RI-CC2/def2TZVP of the chemical with the {type_1} {entity_1} is 0.265 a. u. | 53 |
|
C#CC(C)=O | 0.153594 | 0.22049 | 0.000107 | 0.000003 | 0.144227 | 0.190125 | 0.000055 | 0.000026 | 0.144227 | 0.190125 | 0.000055 | 0.000026 | 0.149254 | 0.190703 | 0.0001 | 0 | [V2000]
gdb 56 10.21876 4.04324 2.94978 2.8579 42.02 -0.2654 -0.0575 0.2079 416.7799 0.065175 -229.927277 -229.921622 -229.920677 -229.955843 18.723
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
-0.0069 1.4956 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 -0.0159 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -0.6322 1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 -0.7026 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -1.2606 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 1.8328 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 1.8556 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 1.9110 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -1.7704 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 1 0
2 3 2 0
4 2 1 0
5 4 3 0
6 1 1 0
7 1 1 0
9 5 1 0
M END
[\V2000] | [V3000]
gdb 56 10.21876 4.04324 2.94978 2.8579 42.02 -0.2654 -0.0575 0.2079 416.7799 0.065175 -229.927277 -229.921622 -229.920677 -229.955843 18.723
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.006900 1.495600 -0.010600 0
M V30 2 C -0.029900 -0.015900 0.062500 0
M V30 3 O -0.088200 -0.632200 1.103300 0
M V30 4 C 0.023400 -0.702600 -1.220600 0
M V30 5 C 0.067400 -1.260600 -2.286200 0
M V30 6 H 0.904300 1.832800 -0.516600 0
M V30 7 H -0.853400 1.855600 -0.605500 0
M V30 8 H -0.052400 1.911000 0.997000 0
M V30 9 H 0.104700 -1.770400 -3.218300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 8
M V30 3 2 2 3
M V30 4 1 4 2
M V30 5 3 5 4
M V30 6 1 6 1
M V30 7 1 7 1
M V30 8 1 9 5
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 56 10.21876 4.04324 2.94978 2.8579 42.02 -0.2654 -0.0575 0.2079 416.7799 0.065175 -229.927277 -229.921622 -229.920677 -229.955843 18.723
C -0.006900 1.495600 -0.010600
C -0.029900 -0.015900 0.062500
O -0.088200 -0.632200 1.103300
C 0.023400 -0.702600 -1.220600
C 0.067400 -1.260600 -2.286200
H 0.904300 1.832800 -0.516600
H -0.853400 1.855600 -0.605500
H -0.052400 1.911000 0.997000
H 0.104700 -1.770400 -3.218300
[\XYZ] | false | [O][=C][C][=C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][Ring1][#Branch1] | InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) | but-3-yn-2-one | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the compound with the {type_1} {entity_1} is 0.154 a. u. | 54 |
|
CC(=O)C#N | 0.156171 | 0.258851 | 0.000406 | 0.000094 | 0.147018 | 0.221962 | 0.00025 | 0.00005 | 0.147018 | 0.221962 | 0.00025 | 0.00005 | 0.150397 | 0.224252 | 0.0003 | 0 | [V2000]
gdb 57 10.16063 4.15847 3.0056 3.3351 37.08 -0.3007 -0.0889 0.2118 397.7757 0.05451 -246.027383 -246.022024 -246.02108 -246.055769 16.963
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.0117 1.4997 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -0.0034 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.6459 1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -0.6969 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -1.2298 -2.2623 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.8337 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 1.8486 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 1.9213 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 1 0
2 3 2 0
4 2 1 0
5 4 3 0
6 1 1 0
7 1 1 0
M END
[\V2000] | [V3000]
gdb 57 10.16063 4.15847 3.0056 3.3351 37.08 -0.3007 -0.0889 0.2118 397.7757 0.05451 -246.027383 -246.022024 -246.02108 -246.055769 16.963
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.011700 1.499700 -0.012100 0
M V30 2 C -0.029200 -0.003400 0.071500 0
M V30 3 O -0.091600 -0.645900 1.087300 0
M V30 4 C 0.038300 -0.696900 -1.237500 0
M V30 5 N 0.091400 -1.229800 -2.262300 0
M V30 6 H 0.900900 1.833700 -0.518100 0
M V30 7 H -0.856600 1.848600 -0.616200 0
M V30 8 H -0.064200 1.921300 0.992000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 8
M V30 3 2 2 3
M V30 4 1 4 2
M V30 5 3 5 4
M V30 6 1 6 1
M V30 7 1 7 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 57 10.16063 4.15847 3.0056 3.3351 37.08 -0.3007 -0.0889 0.2118 397.7757 0.05451 -246.027383 -246.022024 -246.02108 -246.055769 16.963
C -0.011700 1.499700 -0.012100
C -0.029200 -0.003400 0.071500
O -0.091600 -0.645900 1.087300
C 0.038300 -0.696900 -1.237500
N 0.091400 -1.229800 -2.262300
H 0.900900 1.833700 -0.518100
H -0.856600 1.848600 -0.616200
H -0.064200 1.921300 0.992000
[\XYZ] | false | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O] | InChI=1S/C3H5N3O2/c4-3-5-2(1-7)6-8-3/h7H,1H2,(H2,4,5,6) | acetyl cyanide | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the chemical with the {type_1} {entity_1} is 0.156 a. u. | 55 |
|
C#CC(N)=O | 0.190062 | 0.24699 | 0.000031 | 0.000026 | 0.179154 | 0.220308 | 0.000247 | 0.000098 | 0.179154 | 0.220308 | 0.000247 | 0.000098 | 0.184147 | 0.217832 | 0 | 0 | [V2000]
gdb 59 11.40916 4.14704 3.0415 3.7167 38.29 -0.2629 -0.0277 0.2352 390.4619 0.054731 -245.997884 -245.992256 -245.991312 -246.026404 18.527
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.0413 1.3365 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.0225 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 -0.6178 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2228 -0.7087 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 -1.3110 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 1.8831 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 1.7972 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -1.8570 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 4 1 0
3 2 2 0
4 5 3 0
5 8 1 0
6 1 1 0
M END
[\V2000] | [V3000]
gdb 59 11.40916 4.14704 3.0415 3.7167 38.29 -0.2629 -0.0277 0.2352 390.4619 0.054731 -245.997884 -245.992256 -245.991312 -246.026404 18.527
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.041300 1.336500 0.008800 0
M V30 2 C 0.065700 -0.022500 0.001100 0
M V30 3 O 1.124200 -0.617800 -0.011600 0
M V30 4 C -1.222800 -0.708700 0.009700 0
M V30 5 C -2.263200 -1.311000 0.016400 0
M V30 6 H 0.804100 1.883100 0.003700 0
M V30 7 H -0.934200 1.797200 0.019500 0
M V30 8 H -3.175000 -1.857000 0.022300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 1
M V30 3 1 2 4
M V30 4 2 3 2
M V30 5 3 4 5
M V30 6 1 5 8
M V30 7 1 6 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 59 11.40916 4.14704 3.0415 3.7167 38.29 -0.2629 -0.0277 0.2352 390.4619 0.054731 -245.997884 -245.992256 -245.991312 -246.026404 18.527
N -0.041300 1.336500 0.008800
C 0.065700 -0.022500 0.001100
O 1.124200 -0.617800 -0.011600
C -1.222800 -0.708700 0.009700
C -2.263200 -1.311000 0.016400
H 0.804100 1.883100 0.003700
H -0.934200 1.797200 0.019500
H -3.175000 -1.857000 0.022300
[\XYZ] | false | [C][C][N][C][=C][C][=C][Ring1][Branch1][C] | InChI=1S/C5H9NO2/c1-4(7)6-5-2-8-3-5/h5H,2-3H2,1H3,(H,6,7) | prop-2-ynamide | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the chemical with the {type_1} {entity_1} is 0.190 a. u. | 56 |
|
CC(=O)C=O | 0.109535 | 0.171854 | 0.000163 | 0.00002 | 0.098112 | 0.160806 | 0.000036 | 0.000025 | 0.098112 | 0.160806 | 0.000036 | 0.000025 | 0.104401 | 0.165306 | 0.0001 | 0 | [V2000]
gdb 60 9.08854 4.42607 3.03169 0.9461 36.51 -0.2538 -0.0964 0.1574 399.222 0.064992 -267.10335 -267.097658 -267.096714 -267.132534 17.806
ChemNLP 3D
9 8 0 0 0 0 0 0 0 0999 V2000
-0.4313 1.3059 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -0.0103 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -0.3689 1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -0.9677 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 -0.7156 -2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 1.8532 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 1.1307 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 1.8955 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -1.9156 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 1 0
2 3 2 0
4 9 1 0
4 2 1 0
5 4 2 0
6 1 1 0
7 1 1 0
M END
[\V2000] | [V3000]
gdb 60 9.08854 4.42607 3.03169 0.9461 36.51 -0.2538 -0.0964 0.1574 399.222 0.064992 -267.10335 -267.097658 -267.096714 -267.132534 17.806
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.431300 1.305900 -0.127600 0
M V30 2 C 0.252900 -0.010300 0.131400 0
M V30 3 O 0.698700 -0.368900 1.196000 0
M V30 4 C 0.389800 -0.967700 -1.062300 0
M V30 5 O -0.016100 -0.715600 -2.165800 0
M V30 6 H 0.100100 1.853200 -0.913300 0
M V30 7 H -1.442700 1.130700 -0.509200 0
M V30 8 H -0.467600 1.895500 0.788400 0
M V30 9 H 0.903300 -1.915600 -0.795300 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 8
M V30 3 2 2 3
M V30 4 1 4 9
M V30 5 1 4 2
M V30 6 2 5 4
M V30 7 1 6 1
M V30 8 1 7 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
9
gdb 60 9.08854 4.42607 3.03169 0.9461 36.51 -0.2538 -0.0964 0.1574 399.222 0.064992 -267.10335 -267.097658 -267.096714 -267.132534 17.806
C -0.431300 1.305900 -0.127600
C 0.252900 -0.010300 0.131400
O 0.698700 -0.368900 1.196000
C 0.389800 -0.967700 -1.062300
O -0.016100 -0.715600 -2.165800
H 0.100100 1.853200 -0.913300
H -1.442700 1.130700 -0.509200
H -0.467600 1.895500 0.788400
H 0.903300 -1.915600 -0.795300
[\XYZ] | false | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][O][C] | InChI=1S/C6H7NO/c1-3-7-5-2-4-8-6(1)5/h1,3,7H,2,4H2 | 2-oxopropanal | The RI-CC2/def2TZVP-computed S0 -> S1 transition energy of the compound with the {type_1} {entity_1} is 0.110 a. u. | 57 |
|
NC(=O)C=O | 0.129842 | 0.18151 | 0.000068 | 0.000211 | 0.11947 | 0.17109 | 0.000001 | 0.000365 | 0.11947 | 0.17109 | 0.000001 | 0.000365 | 0.123783 | 0.176239 | 0.0001 | 0.0002 | [V2000]
gdb 62 10.84211 4.27948 3.06837 5.1668 33.39 -0.2533 -0.0763 0.177 381.9882 0.054577 -283.16874 -283.163262 -283.162318 -283.197298 17.525
ChemNLP 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.0553 1.3255 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -0.0293 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -0.6156 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 -0.7662 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 -1.9599 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 1.9039 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 1.7724 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -0.1140 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 4 1 0
3 2 2 0
4 8 1 0
5 4 2 0
6 1 1 0
M END
[\V2000] | [V3000]
gdb 62 10.84211 4.27948 3.06837 5.1668 33.39 -0.2533 -0.0763 0.177 381.9882 0.054577 -283.16874 -283.163262 -283.162318 -283.197298 17.525
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 N -0.055300 1.325500 0.009000 0
M V30 2 C 0.089100 -0.029300 0.000700 0
M V30 3 O 1.146300 -0.615600 -0.011800 0
M V30 4 C -1.265700 -0.766200 0.009700 0
M V30 5 O -1.346300 -1.959900 0.004600 0
M V30 6 H 0.769200 1.903900 0.004500 0
M V30 7 H -0.955400 1.772400 0.019800 0
M V30 8 H -2.171800 -0.114000 0.021400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 7
M V30 2 1 2 1
M V30 3 1 2 4
M V30 4 2 3 2
M V30 5 1 4 8
M V30 6 2 5 4
M V30 7 1 6 1
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | [XYZ]
8
gdb 62 10.84211 4.27948 3.06837 5.1668 33.39 -0.2533 -0.0763 0.177 381.9882 0.054577 -283.16874 -283.163262 -283.162318 -283.197298 17.525
N -0.055300 1.325500 0.009000
C 0.089100 -0.029300 0.000700
O 1.146300 -0.615600 -0.011800
C -1.265700 -0.766200 0.009700
O -1.346300 -1.959900 0.004600
H 0.769200 1.903900 0.004500
H -0.955400 1.772400 0.019800
H -2.171800 -0.114000 0.021400
[\XYZ] | false | [C][=C][C][C][=C][O][C][=Ring1][Branch1][O][Ring1][Branch2] | InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 | 2-oxoacetamide | The S0 -> S1 transition energy computed using second-order approximate coupled-cluster theory (CC2) of the molecule with the {type_1} {entity_1} is 0.130 a. u. | 58 |
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