ID
stringlengths 3
6
| Name
stringlengths 3
893
| InChI
stringlengths 23
769
| InChIKey
stringlengths 27
27
| SMILES
stringlengths 1
319
| Y
float64 -13.17
2.14
| SD
float64 0
3.87
| Ocurrences
int64 1
16
| Group
stringclasses 5
values | MolWt
float64 32
2.56k
| MolLogP
float64 -24.34
68.5
| MolMR
float64 0
851
| HeavyAtomCount
float64 2
185
| NumHAcceptors
float64 0
48
| NumHDonors
float64 0
24
| NumHeteroatoms
float64 0
84
| NumRotatableBonds
float64 0
141
| NumValenceElectrons
float64 14
1.08k
| NumAromaticRings
float64 0
14
| NumSaturatedRings
float64 0
30
| NumAliphaticRings
float64 0
30
| RingCount
float64 0
30
| TPSA
float64 0
794
| LabuteASA
float64 12.5
1.17k
| BalabanJ
float64 -0
7.52
| BertzCT
float64 0
8.71k
| ClusterNo
int64 1
1
| MolCount
int64 7.74k
7.74k
| group
stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
A-3
|
N,N,N-trimethyloctadecan-1-aminium bromide
|
InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
|
SZEMGTQCPRNXEG-UHFFFAOYSA-M
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)C
| -3.616127
| 0
| 1
|
G1
| 392.51
| 3.9581
| 102.4454
| 23
| 0
| 0
| 2
| 17
| 142
| 0
| 0
| 0
| 0
| 0
| 158.520601
| 0
| 210.377334
| 1
| 7,742
|
training
|
A-4
|
Benzo[cd]indol-2(1H)-one
|
InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)
|
GPYLCFQEKPUWLD-UHFFFAOYSA-N
|
O=C1Nc2cccc3cccc1c23
| -3.254767
| 0
| 1
|
G1
| 169.183
| 2.4055
| 51.9012
| 13
| 1
| 1
| 2
| 0
| 62
| 2
| 0
| 1
| 3
| 29.1
| 75.183563
| 2.582996
| 511.229248
| 1
| 7,742
|
training
|
A-5
|
4-chlorobenzaldehyde
|
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
|
AVPYQKSLYISFPO-UHFFFAOYSA-N
|
O=Cc1ccc(Cl)cc1
| -2.177078
| 0
| 1
|
G1
| 140.569
| 2.1525
| 36.8395
| 9
| 1
| 0
| 2
| 1
| 46
| 1
| 0
| 0
| 1
| 17.07
| 58.261134
| 3.009782
| 202.661065
| 1
| 7,742
|
training
|
A-8
|
zinc bis[2-hydroxy-3,5-bis(1-phenylethyl)benzoate]
|
InChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2
|
XTUPUYCJWKHGSW-UHFFFAOYSA-L
|
CC(c1ccccc1)c1cc(C(=O)[O-])c(O)c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)[O-])c(O)c(C(C)c2ccccc2)c1
| -3.924409
| 0
| 1
|
G1
| 756.226
| 8.1161
| 200.7106
| 53
| 6
| 2
| 7
| 10
| 264
| 6
| 0
| 0
| 6
| 120.72
| 323.755434
| 0
| 1,964.648666
| 1
| 7,742
|
training
|
A-9
|
4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline
|
InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2
|
FAUAZXVRLVIARB-UHFFFAOYSA-N
|
c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1
| -4.662065
| 0
| 1
|
G1
| 422.525
| 2.4854
| 119.076
| 31
| 6
| 0
| 6
| 12
| 164
| 2
| 4
| 4
| 6
| 56.6
| 183.183268
| 1.084427
| 769.899934
| 1
| 7,742
|
training
|
A-10
|
vinyltoluene
|
InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
|
JZHGRUMIRATHIU-UHFFFAOYSA-N
|
C=Cc1cccc(C)c1
| -3.12315
| 0
| 1
|
G1
| 118.179
| 2.63802
| 41.27
| 9
| 0
| 0
| 0
| 1
| 46
| 1
| 0
| 0
| 1
| 0
| 55.836626
| 3.070761
| 211.033225
| 1
| 7,742
|
training
|
A-11
|
3-(3-ethylcyclopentyl)propanoic acid
|
InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
|
WVRFSLWCFASCIS-UHFFFAOYSA-N
|
CCC1CCC(CCC(=O)O)C1
| -3.286116
| 0
| 1
|
G1
| 170.252
| 2.6775
| 47.9918
| 12
| 1
| 1
| 2
| 4
| 70
| 0
| 1
| 1
| 1
| 37.3
| 73.973655
| 2.145839
| 153.917569
| 1
| 7,742
|
training
|
A-14
|
bis(4-fluorophenyl)methanone
|
InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
|
LSQARZALBDFYQZ-UHFFFAOYSA-N
|
O=C(c1ccc(F)cc1)c1ccc(F)cc1
| -4.396652
| 0.431513
| 2
|
G3
| 218.202
| 3.1958
| 56.2325
| 16
| 1
| 0
| 3
| 2
| 80
| 2
| 0
| 0
| 2
| 17.07
| 91.346032
| 2.315628
| 452.960733
| 1
| 7,742
|
training
|
A-15
|
1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate
|
InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
|
BYQDGAVOOHIJQS-UHFFFAOYSA-N
|
O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1
| -4.595503
| 0.118551
| 2
|
G3
| 342.391
| 3.4972
| 93.502
| 25
| 5
| 0
| 5
| 10
| 132
| 2
| 0
| 0
| 2
| 61.83
| 147.071714
| 1.44705
| 582.150793
| 1
| 7,742
|
training
|
A-17
|
4-(dimethylamino)benzaldehyde
|
InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
|
BGNGWHSBYQYVRX-UHFFFAOYSA-N
|
CN(C)c1ccc(C=O)cc1
| -2.282769
| 0
| 1
|
G1
| 149.193
| 1.5651
| 46.1565
| 11
| 2
| 0
| 2
| 2
| 58
| 1
| 0
| 0
| 1
| 20.31
| 66.447585
| 2.909823
| 238.244575
| 1
| 7,742
|
training
|
A-18
|
2-methyl-1-phenylpropan-2-yl acetate
|
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
|
FLUWAIIVLCVEKF-UHFFFAOYSA-N
|
CC(=O)OC(C)(C)Cc1ccccc1
| -2.39465
| 0
| 1
|
G1
| 192.258
| 2.5708
| 55.991
| 14
| 2
| 0
| 2
| 3
| 76
| 1
| 0
| 0
| 1
| 26.3
| 84.896123
| 2.63387
| 301.357585
| 1
| 7,742
|
training
|
A-19
|
2,3-dimethylphenol; 2,4-dimethylphenol; 2,5-dimethylphenol; 2,6-dimethylphenol; 3,4-dimethylphenol; 3,5-dimethylphenol
|
InChI=1S/6C8H10O/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5,9H,1-2H3
|
YJZHZFOWHRKQHS-UHFFFAOYSA-N
|
Cc1cc(C)cc(O)c1.Cc1ccc(C)c(O)c1.Cc1ccc(O)c(C)c1.Cc1ccc(O)cc1C.Cc1cccc(C)c1O.Cc1cccc(O)c1C
| -1.98031
| 0.155859
| 4
|
G5
| 733.002
| 12.05424
| 225.4848
| 54
| 6
| 6
| 6
| 0
| 288
| 6
| 0
| 0
| 6
| 121.38
| 322.890738
| 0
| 1,804.418547
| 1
| 7,742
|
training
|
A-21
|
2-(4-tert-butylphenoxymethyl)oxirane
|
InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
|
HHRACYLRBOUBKM-UHFFFAOYSA-N
|
CC(C)(C)c1ccc(OCC2CO2)cc1
| -3.430239
| 0
| 1
|
G1
| 206.285
| 2.7617
| 60.377
| 15
| 2
| 0
| 2
| 3
| 82
| 1
| 1
| 1
| 2
| 21.76
| 91.207257
| 1.961588
| 317.384344
| 1
| 7,742
|
training
|
A-23
|
(2E)-3,7-dimethylocta-2,6-dien-1-ol
|
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
|
GLZPCOQZEFWAFX-YFHOEESVSA-N
|
CC(C)=CCC/C(C)=C\CO
| -2.320601
| 0.071633
| 4
|
G5
| 154.253
| 2.6714
| 49.5078
| 11
| 1
| 1
| 1
| 4
| 64
| 0
| 0
| 0
| 0
| 20.23
| 69.438758
| 3.544387
| 150.255712
| 1
| 7,742
|
training
|
A-24
|
2-(4-chloro-2-methylphenoxy)propanoic acid
|
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
|
WNTGYJSOUMFZEP-UHFFFAOYSA-N
|
Cc1cc(Cl)ccc1OC(C)C(=O)O
| -2.466031
| 0.060621
| 4
|
G5
| 214.648
| 2.50032
| 53.9148
| 14
| 2
| 1
| 4
| 3
| 76
| 1
| 0
| 0
| 1
| 46.53
| 87.263739
| 2.817665
| 349.220389
| 1
| 7,742
|
training
|
A-25
|
zinc bis[O-(2-ethylhexyl) O-isobutyl dithiophosphate]
|
InChI=1S/2C12H27O2PS2.Zn/c2*1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4;/h2*11-12H,5-10H2,1-4H3,(H,16,17);/q;;+2/p-2
|
FHIAIHDDIOVFSY-UHFFFAOYSA-L
|
CCCCC(CC)COP(=S)([S-])OCC(C)C.CCCCC(CC)COP(=S)([S-])OCC(C)C
| -2.958195
| 0
| 1
|
G1
| 660.282
| 9.3243
| 163.396
| 35
| 8
| 0
| 11
| 20
| 208
| 0
| 0
| 0
| 0
| 36.92
| 251.870078
| -0.000001
| 523.642206
| 1
| 7,742
|
training
|
A-26
|
1-chloro-3-(trifluoromethyl)benzene
|
InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
|
YTCGOUNVIAWCMG-UHFFFAOYSA-N
|
FC(F)(F)c1cccc(Cl)c1
| -3.411514
| 0
| 1
|
G1
| 180.556
| 3.3588
| 36.454
| 11
| 0
| 0
| 4
| 0
| 60
| 1
| 0
| 0
| 1
| 0
| 66.596218
| 3.059902
| 254.107753
| 1
| 7,742
|
training
|
A-27
|
oxiran-2-ylmethyl 2,2-dimethyloctanoate
|
InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3
|
DHEHEJGXTUCSQF-UHFFFAOYSA-N
|
CCC(C)(CCC(C)C)C(=O)OCC1CO1
| -3.513469
| 0
| 1
|
G1
| 228.332
| 2.7809
| 63.169
| 16
| 3
| 0
| 3
| 7
| 94
| 0
| 1
| 1
| 1
| 38.83
| 98.501338
| 2.37496
| 233.332206
| 1
| 7,742
|
training
|
A-28
|
2-methylheptyl 3-sulfanylpropanoate
|
InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
|
ZHUWXKIPGGZNJW-UHFFFAOYSA-N
|
CC(C)CCCCCOC(=O)CCS
| -4.454382
| 0
| 1
|
G1
| 218.362
| 3.0659
| 62.735
| 14
| 3
| 1
| 3
| 8
| 84
| 0
| 0
| 0
| 0
| 26.3
| 92.818806
| 3.092076
| 146.222958
| 1
| 7,742
|
training
|
A-31
|
zinc(2+) ion bis(2-methylprop-2-enoate)
|
InChI=1S/C4H6O2.Zn/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+2/p-1
|
IQODPIFSDKREOZ-UHFFFAOYSA-M
|
C=C(C)C(=O)[O-]
| -2.363208
| 0
| 1
|
G1
| 150.472
| -0.6901
| 19.821
| 7
| 2
| 0
| 3
| 1
| 34
| 0
| 0
| 0
| 0
| 40.13
| 54.983558
| 0
| 75.690584
| 1
| 7,742
|
training
|
A-32
|
3-[2-(ethylamino)-1-hydroxyethyl]phenol
|
InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
|
SQVIAVUSQAWMKL-UHFFFAOYSA-N
|
CCNCC(O)c1cccc(O)c1
| -3.454103
| 0
| 1
|
G1
| 181.235
| 1.0351
| 51.6103
| 13
| 3
| 3
| 3
| 4
| 72
| 1
| 0
| 0
| 1
| 52.49
| 78.029501
| 2.597151
| 262.856588
| 1
| 7,742
|
training
|
A-33
|
Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts
|
InChI=1S/2C10H23O2PS2.Zn/c2*1-6-9(4)11-13(14,15)12-10(5)7-8(2)3;/h2*8-10H,6-7H2,1-5H3,(H,14,15);/q;;+2/p-2
|
PWMSQVOBEKFBRF-UHFFFAOYSA-L
|
CCC(C)OP(=S)([S-])OC(C)CC(C)C.CCC(C)OP(=S)([S-])OC(C)CC(C)C
| -2.990877
| 0
| 1
|
G1
| 604.174
| 8.0457
| 144.98
| 31
| 8
| 0
| 11
| 14
| 184
| 0
| 0
| 0
| 0
| 36.92
| 226.41031
| -0
| 495.309224
| 1
| 7,742
|
training
|
A-34
|
2,4-dichloro-1-(chloromethyl)benzene
|
InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
|
IRSVDHPYXFLLDS-UHFFFAOYSA-N
|
ClCc1ccc(Cl)cc1Cl
| -3.512942
| 0
| 1
|
G1
| 195.476
| 3.7322
| 46.019
| 10
| 0
| 0
| 3
| 1
| 54
| 1
| 0
| 0
| 1
| 0
| 74.706144
| 3.069983
| 232.29287
| 1
| 7,742
|
training
|
A-38
|
9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol
|
InChI=1S/C18H34O2.C4H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-2-6-3-4-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-7H,1-5H2/b10-9-;
|
YGJDXOJIYODGEO-KVVVOXFISA-N
|
CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCO
| -4.809134
| 0.286266
| 3
|
G5
| 386.621
| 4.6355
| 116.0977
| 27
| 4
| 4
| 5
| 19
| 162
| 0
| 0
| 0
| 0
| 95.58
| 167.359006
| 0
| 305.933015
| 1
| 7,742
|
training
|
A-39
|
dodecyl 2-hydroxypropanoate
|
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3
|
QQQMUBLXDAFBRH-UHFFFAOYSA-N
|
CCCCCCCCCCCCOC(=O)C(C)O
| -4.634145
| 0.106537
| 2
|
G3
| 258.402
| 3.8313
| 74.4838
| 18
| 3
| 1
| 3
| 12
| 108
| 0
| 0
| 0
| 0
| 46.53
| 111.917742
| 3.05312
| 190.177735
| 1
| 7,742
|
training
|
A-45
|
hydroxylamine
|
InChI=1S/H3NO/c1-2/h2H,1H2
|
AVXURJPOCDRRFD-UHFFFAOYSA-N
|
NO
| -0.763034
| 0.861298
| 7
|
G4
| 33.03
| -0.6657
| 5.9739
| 2
| 2
| 2
| 2
| 0
| 14
| 0
| 0
| 0
| 0
| 46.25
| 12.462472
| 1
| 2
| 1
| 7,742
|
training
|
A-47
|
2-phenoxyethyl prop-2-enoate
|
InChI=1S/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2
|
RZVINYQDSSQUKO-UHFFFAOYSA-N
|
C=CC(=O)OCCOc1ccccc1
| -2.563626
| 0.227966
| 2
|
G3
| 192.214
| 1.7946
| 53.093
| 14
| 3
| 0
| 3
| 5
| 74
| 1
| 0
| 0
| 1
| 35.53
| 82.955123
| 2.162143
| 292.660771
| 1
| 7,742
|
training
|
A-49
|
undec-10-enoic acid
|
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
|
FRPZMMHWLSIFAZ-UHFFFAOYSA-N
|
C=CCCCCCCCCC(=O)O
| -3.552826
| 0.115494
| 3
|
G5
| 184.279
| 3.3778
| 54.7688
| 13
| 1
| 1
| 2
| 9
| 76
| 0
| 0
| 0
| 0
| 37.3
| 80.654825
| 2.909287
| 141.025705
| 1
| 7,742
|
training
|
A-53
|
4-(4,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptyl)phenol; 4-(7-methyloctyl)phenol
|
InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3
|
JSFITYFUKSFPBZ-UHFFFAOYSA-N
|
CC(C)CCCCCCc1ccc(O)cc1
| -4.58725
| 0
| 1
|
G1
| 220.356
| 4.5412
| 69.7338
| 16
| 1
| 1
| 1
| 7
| 90
| 1
| 0
| 0
| 1
| 20.23
| 99.510116
| 2.048583
| 273.991355
| 1
| 7,742
|
training
|
A-54
|
1,3-bis(prop-1-en-2-yl)benzene
|
InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3
|
IBVPVTPPYGGAEL-UHFFFAOYSA-N
|
C=C(C)c1cccc(C(=C)C)c1
| -4.451139
| 0
| 1
|
G1
| 158.244
| 3.7528
| 55.858
| 12
| 0
| 0
| 0
| 2
| 62
| 1
| 0
| 0
| 1
| 0
| 74.24185
| 3.121806
| 289.315125
| 1
| 7,742
|
training
|
A-56
|
ethenyl 2,2-dimethyloctanoate
|
InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3
|
TVFJAZCVMOXQRK-UHFFFAOYSA-N
|
C=COC(=O)CCCCCC(C)(C)C
| -4.581333
| 0
| 1
|
G1
| 198.306
| 3.6697
| 58.829
| 14
| 2
| 0
| 2
| 6
| 82
| 0
| 0
| 0
| 0
| 26.3
| 87.339079
| 3.297215
| 177.250976
| 1
| 7,742
|
training
|
A-58
|
1-tert-butyl-4-methylbenzene
|
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
|
QCWXDVFBZVHKLV-UHFFFAOYSA-N
|
Cc1ccc(C(C)(C)C)cc1
| -4.472022
| 0.048455
| 2
|
G3
| 148.249
| 3.29252
| 49.879
| 11
| 0
| 0
| 0
| 0
| 60
| 1
| 0
| 0
| 1
| 0
| 69.256114
| 2.993755
| 223.210377
| 1
| 7,742
|
training
|
A-61
|
cyclohexanecarboxylic acid
|
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
|
NZNMSOFKMUBTKW-UHFFFAOYSA-N
|
O=C(O)C1CCCCC1
| -1.445032
| 0.182484
| 2
|
G3
| 128.171
| 1.6513
| 34.2108
| 9
| 1
| 1
| 2
| 1
| 52
| 0
| 1
| 1
| 1
| 37.3
| 54.878828
| 2.312192
| 103.483778
| 1
| 7,742
|
training
|
A-62
|
pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
|
InChI=1S/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48;;;;;/h1-8,11-14,38H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5/b39-26+;;;;;
|
NVNQRAOQGCJYDU-QUSWNXLDSA-I
|
O=C1/C(=N/Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c4)n3)c21
| -0.410898
| 0
| 1
|
G1
| 1,136.328
| -14.3013
| 212.8884
| 69
| 26
| 3
| 38
| 15
| 340
| 5
| 0
| 1
| 6
| 433.56
| 507.575472
| 0.000005
| 3,615.453397
| 1
| 7,742
|
training
|
A-63
|
N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine
|
InChI=1S/C24H28N2/c1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24/h3-8,11-18,21-22H,1-2,9-10,19-20H2/b17-11+,18-12+,25-21?,26-22?
|
ATPFMBHTMKBVLS-NCDJPSHJSA-N
|
C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1
| -3.893739
| 0
| 1
|
G1
| 344.502
| 6.1152
| 116.138
| 26
| 2
| 0
| 2
| 11
| 134
| 2
| 0
| 0
| 2
| 24.72
| 157.279242
| 1.442325
| 634.005207
| 1
| 7,742
|
training
|
A-65
|
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
|
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
|
FQUNFJULCYSSOP-UHFFFAOYSA-N
|
CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
| -7.973716
| 1.855924
| 3
|
G4
| 658.891
| 9.584
| 198.0616
| 49
| 8
| 2
| 8
| 8
| 256
| 6
| 0
| 0
| 6
| 101.88
| 289.349168
| 1.552691
| 1,937.716888
| 1
| 7,742
|
training
|
A-68
|
[2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride
|
InChI=1S/C19H25ClN5O2.ClH/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;/h6-11,14H,5,12-13H2,1-4H3;1H/q+1;/p-1
|
ZFRUNHQZTYGGDY-UHFFFAOYSA-M
|
CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1
| -3.0387
| 0
| 1
|
G1
| 426.348
| 2.2001
| 109.5108
| 28
| 5
| 0
| 9
| 8
| 152
| 2
| 0
| 0
| 2
| 71.1
| 176.328844
| 0.000004
| 820.063965
| 1
| 7,742
|
training
|
A-69
|
2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole
|
InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
|
MHKLKWCYGIBEQF-UHFFFAOYSA-N
|
c1ccc2sc(SN3CCOCC3)nc2c1
| -3.810963
| 0
| 1
|
G1
| 252.364
| 2.6356
| 67.869
| 16
| 5
| 0
| 5
| 2
| 84
| 2
| 1
| 1
| 3
| 25.36
| 102.558883
| 1.777897
| 446.544228
| 1
| 7,742
|
training
|
A-71
|
tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate
|
InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4
|
UIEBGVDTKLYGTN-UHFFFAOYSA-J
|
NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1N=Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]
| -0.426136
| 0
| 1
|
G1
| 1,026.263
| -9.9498
| 197.2081
| 63
| 23
| 4
| 35
| 15
| 314
| 5
| 0
| 0
| 5
| 414.74
| 451.055254
| 0.000005
| 3,157.93203
| 1
| 7,742
|
training
|
A-72
|
disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
|
InChI=1S/C37H42ClN9O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-22-39-36-41-35(38)42-37(43-36)40-29-18-21-31-25(23-29)24-32(56(52,53)54)33(34(31)48)47-46-27-14-12-26(13-15-27)44-45-28-16-19-30(20-17-28)55(49,50)51;;/h12-21,23-24,48H,2-11,22H2,1H3,(H,49,50,51)(H,52,53,54)(H2,39,40,41,42,43);;/q;2*+1/p-2
|
VDKPMRJPMMEELL-UHFFFAOYSA-L
|
CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)[O-])cc5)cc4)c(S(=O)(=O)[O-])cc3c2)n1
| -3.358911
| 0
| 1
|
G1
| 868.35
| 4.1072
| 211.2286
| 58
| 16
| 3
| 21
| 20
| 296
| 5
| 0
| 0
| 5
| 246.8
| 386.497451
| 0.000004
| 2,411.468973
| 1
| 7,742
|
training
|
A-73
|
S-ethyl dipropylthiocarbamate
|
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
|
GUVLYNGULCJVDO-UHFFFAOYSA-N
|
CCCN(CCC)C(=O)SCC
| -2.703174
| 0.018736
| 2
|
G3
| 189.324
| 2.9815
| 55.683
| 12
| 2
| 0
| 3
| 5
| 72
| 0
| 0
| 0
| 0
| 20.31
| 79.703254
| 3.810795
| 121.696943
| 1
| 7,742
|
training
|
A-74
|
2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane
|
InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2
|
VQMQXWYQIIUJIT-UHFFFAOYSA-N
|
C1CC(COCC2CO2)CCC1COCC1CO1
| -1.835797
| 0
| 1
|
G1
| 256.342
| 1.6236
| 66.566
| 18
| 4
| 0
| 4
| 8
| 104
| 0
| 3
| 3
| 3
| 43.52
| 108.920186
| 1.206722
| 216.178546
| 1
| 7,742
|
training
|
A-76
|
pentacalcium hydroxide triphosphate
|
InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10
|
XYJRXVWERLGGKC-UHFFFAOYSA-D
|
O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]
| -4.141901
| 1.043888
| 2
|
G2
| 502.307
| -10.5546
| 53.5253
| 21
| 13
| 0
| 21
| 0
| 104
| 0
| 0
| 0
| 0
| 288.75
| 268.2425
| -0
| 213.838995
| 1
| 7,742
|
training
|
A-77
|
6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide
|
InChI=1S/C12H8O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8H/q+1
|
DWSWCPPGLRSPIT-UHFFFAOYSA-N
|
O=[p+]1oc2ccccc2c2ccccc21
| -1.779623
| 0
| 1
|
G1
| 215.168
| 4.3284
| 61.3265
| 15
| 2
| 0
| 3
| 0
| 72
| 3
| 0
| 0
| 3
| 30.21
| 86.97797
| 2.702246
| 700.376007
| 1
| 7,742
|
training
|
A-79
|
ethenyl benzoate
|
InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2
|
KOZCZZVUFDCZGG-UHFFFAOYSA-N
|
C=COC(=O)c1ccccc1
| -2.622959
| 0
| 1
|
G1
| 148.161
| 1.9869
| 42.0545
| 11
| 2
| 0
| 2
| 2
| 56
| 1
| 0
| 0
| 1
| 26.3
| 65.111694
| 2.766605
| 251.52506
| 1
| 7,742
|
training
|
A-80
|
methyl 4-tert-butylbenzoate
|
InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
|
UPIJOAFHOIWPLT-UHFFFAOYSA-N
|
COC(=O)c1ccc(C(C)(C)C)cc1
| -3.739816
| 0
| 1
|
G1
| 192.258
| 2.7707
| 56.4815
| 14
| 2
| 0
| 2
| 1
| 76
| 1
| 0
| 0
| 1
| 26.3
| 84.896123
| 2.949984
| 317.17012
| 1
| 7,742
|
training
|
A-81
|
2,2-dimethyl-3-(3-methylphenyl)propan-1-ol
|
InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3
|
FYMOBFDUZIDKMI-UHFFFAOYSA-N
|
Cc1cccc(CC(C)(C)CO)c1
| -2.826535
| 0
| 1
|
G1
| 178.275
| 2.55602
| 55.7498
| 13
| 1
| 1
| 1
| 3
| 72
| 1
| 0
| 0
| 1
| 20.23
| 80.41529
| 2.743152
| 276.207895
| 1
| 7,742
|
training
|
A-83
|
(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
|
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
|
HIGQPQRQIQDZMP-FLIBITNWSA-N
|
CC(=O)OC/C=C(/C)CCC=C(C)C
| -3.754953
| 0
| 1
|
G1
| 196.29
| 3.2422
| 59.055
| 14
| 2
| 0
| 2
| 5
| 80
| 0
| 0
| 0
| 0
| 26.3
| 86.649476
| 3.670449
| 232.706284
| 1
| 7,742
|
training
|
A-91
|
2-(2-phenylphenoxy)ethyl prop-2-enoate
|
InChI=1S/C17H16O3/c1-2-17(18)20-13-12-19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h2-11H,1,12-13H2
|
VAZQKPWSBFZARZ-UHFFFAOYSA-N
|
C=CC(=O)OCCOc1ccccc1-c1ccccc1
| -3.951519
| 0
| 1
|
G1
| 268.312
| 3.4616
| 78.529
| 20
| 3
| 0
| 3
| 6
| 102
| 2
| 0
| 0
| 2
| 35.53
| 118.012217
| 2.018277
| 575.798805
| 1
| 7,742
|
training
|
A-94
|
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
|
InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
|
JOBBTVPTPXRUBP-UHFFFAOYSA-N
|
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
| -5.123169
| 0.018245
| 3
|
G5
| 488.671
| 1.4252
| 120.149
| 29
| 12
| 4
| 12
| 16
| 168
| 0
| 0
| 0
| 0
| 105.2
| 192.298861
| 5.354118
| 436.052506
| 1
| 7,742
|
training
|
A-100
|
4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
|
InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3
|
ODJUOZPKKHIEOZ-UHFFFAOYSA-N
|
Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O
| -4.952869
| 0
| 1
|
G1
| 284.399
| 4.65738
| 87.2896
| 21
| 2
| 2
| 2
| 2
| 112
| 2
| 0
| 0
| 2
| 40.46
| 126.63156
| 2.614907
| 591.197921
| 1
| 7,742
|
training
|
A-101
|
1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate
|
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
|
DCXXMTOCNZCJGO-UHFFFAOYSA-N
|
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
| -5.473001
| 0
| 1
|
G1
| 891.501
| 18.7691
| 270.436
| 63
| 6
| 0
| 6
| 53
| 374
| 0
| 0
| 0
| 0
| 78.9
| 393.001211
| 4.29617
| 885.583227
| 1
| 7,742
|
training
|
A-106
|
ethyl 3,5,5-trimethylhexanoate
|
InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3
|
NMZMQQBBZRGLPJ-UHFFFAOYSA-N
|
CCOC(=O)CC(C)CC(C)(C)C
| -3.823043
| 0.025393
| 3
|
G5
| 186.295
| 3.0119
| 54.486
| 13
| 2
| 0
| 2
| 4
| 78
| 0
| 0
| 0
| 0
| 26.3
| 81.66374
| 3.740275
| 155.963439
| 1
| 7,742
|
training
|
A-111
|
5-Ethyl-2-methylpyridine
|
InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
|
NTSLROIKFLNUIJ-UHFFFAOYSA-N
|
CCc1ccc(C)nc1
| -1.00426
| 0
| 1
|
G1
| 121.183
| 1.95242
| 38.352
| 9
| 1
| 0
| 1
| 1
| 48
| 1
| 0
| 0
| 1
| 12.89
| 55.745877
| 2.881556
| 176.264053
| 1
| 7,742
|
training
|
A-113
|
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate
|
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1
|
UJNOLBSYLSYIBM-NOOOWODRSA-N
|
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O
| -2.979987
| 0
| 1
|
G1
| 228.332
| 2.3712
| 62.9038
| 16
| 3
| 1
| 3
| 3
| 94
| 0
| 1
| 1
| 1
| 46.53
| 98.182026
| 2.607346
| 235.332206
| 1
| 7,742
|
training
|
A-115
|
disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate
|
InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
|
FPAYXBWMYIMERV-UHFFFAOYSA-L
|
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1
| -1.427031
| 0
| 1
|
G1
| 622.588
| -1.61776
| 144.5988
| 42
| 10
| 2
| 14
| 6
| 204
| 4
| 0
| 1
| 5
| 172.6
| 286.563463
| 0.000002
| 1,836.595334
| 1
| 7,742
|
training
|
A-117
|
2-phenoxyethyl 2-methylprop-2-enoate
|
InChI=1S/C12H14O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
|
CEXQWAAGPPNOQF-UHFFFAOYSA-N
|
C=C(C)C(=O)OCCOc1ccccc1
| -2.952647
| 0
| 1
|
G1
| 206.241
| 2.1847
| 57.71
| 15
| 3
| 0
| 3
| 5
| 80
| 1
| 0
| 0
| 1
| 35.53
| 89.320065
| 2.17725
| 329.980285
| 1
| 7,742
|
training
|
A-122
|
(2-phenoxyethoxy)benzene
|
InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2
|
XCSGHNKDXGYELG-UHFFFAOYSA-N
|
c1ccc(OCCOc2ccccc2)cc1
| -3.988527
| 0
| 1
|
G1
| 214.264
| 3.1444
| 63.874
| 16
| 2
| 0
| 2
| 5
| 82
| 2
| 0
| 0
| 2
| 18.46
| 95.445472
| 1.698217
| 356.095223
| 1
| 7,742
|
training
|
A-123
|
4-[(4-amino-2-chloro-3,5-diethylphenyl)methyl]-3-chloro-2,6-diethylaniline
|
InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3
|
VIOMIGLBMQVNLY-UHFFFAOYSA-N
|
CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N
| -7.278039
| 0
| 1
|
G1
| 379.375
| 5.9982
| 112.0468
| 25
| 2
| 2
| 4
| 6
| 136
| 2
| 0
| 0
| 2
| 52.04
| 161.05929
| 2.605266
| 716.941121
| 1
| 7,742
|
training
|
A-124
|
sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate
|
InChI=1S/C31H27N3O6S.Na/c1-16-13-17(2)28(18(3)22(16)15-33-31(37)19-9-5-4-6-10-19)34-23-14-24(41(38,39)40)27(32)26-25(23)29(35)20-11-7-8-12-21(20)30(26)36;/h4-14,34H,15,32H2,1-3H3,(H,33,37)(H,38,39,40);/q;+1/p-1
|
OFHDOLUPOLKDSG-UHFFFAOYSA-M
|
Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1
| -1.439605
| 0
| 1
|
G1
| 591.621
| 1.55116
| 153.6725
| 42
| 8
| 3
| 11
| 6
| 208
| 4
| 0
| 1
| 5
| 158.49
| 265.117666
| 0.000004
| 1,889.081184
| 1
| 7,742
|
training
|
A-125
|
2-propylpentanoic acid
|
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
|
NIJJYAXOARWZEE-UHFFFAOYSA-N
|
CCCC(CCC)C(=O)O
| -1.857977
| 0
| 1
|
G1
| 144.214
| 2.2874
| 40.9418
| 10
| 1
| 1
| 2
| 5
| 60
| 0
| 0
| 0
| 0
| 37.3
| 62.249602
| 3.609578
| 93.430714
| 1
| 7,742
|
training
|
A-127
|
zinc di(benzothiazol-2-yl) disulphide
|
InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2
|
PGNWIWKMXVDXHP-UHFFFAOYSA-L
|
[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1
| -4.285896
| 0
| 1
|
G1
| 397.89
| 4.4017
| 90.502
| 21
| 6
| 0
| 7
| 0
| 100
| 4
| 0
| 0
| 4
| 25.78
| 153.771141
| 0
| 718.067291
| 1
| 7,742
|
training
|
A-128
|
2-(2-{[2-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(2-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(4-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane
|
InChI=1S/C6H6O.C3H5ClO.CH2O/c7-6-4-2-1-3-5-6;4-1-3-2-5-3;1-2/h1-5,7H;3H,1-2H2;1H2
|
IRJIVOLJTYKLEH-UHFFFAOYSA-N
|
C=O.ClCC1CO1.Oc1ccccc1
| -4.034757
| 0
| 1
|
G1
| 216.664
| 1.8313
| 55.6878
| 14
| 3
| 1
| 4
| 1
| 78
| 1
| 1
| 1
| 2
| 49.83
| 88.26957
| 0
| 224.068537
| 1
| 7,742
|
training
|
A-134
|
2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid
|
InChI=1S/C15H16O2.C4H6O2.C3H5ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-3(2)4(5)6;4-1-3-2-5-3/h3-10,16-17H,1-2H3;1H2,2H3,(H,5,6);3H,1-2H2
|
HXMNCTCIJUKTBN-UHFFFAOYSA-N
|
C=C(C)C(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1
| -5.229283
| 0
| 1
|
G1
| 406.906
| 4.6948
| 111.2514
| 28
| 4
| 3
| 6
| 4
| 152
| 2
| 1
| 1
| 3
| 90.29
| 170.415181
| 0
| 703.019051
| 1
| 7,742
|
training
|
A-141
|
2H-chromen-2-one
|
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
|
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
|
O=c1ccc2ccccc2o1
| -1.88603
| 0.640507
| 3
|
G4
| 146.145
| 1.793
| 42.484
| 11
| 2
| 0
| 2
| 0
| 54
| 2
| 0
| 0
| 2
| 30.21
| 63.079407
| 2.935351
| 428.510821
| 1
| 7,742
|
training
|
A-143
|
hydrogen [4-[[4-(diethylamino)-o-tolyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt
|
InChI=1S/C42H47N3O6S2.Na/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51;/h10-28H,6-9,29-30H2,1-5H3,(H-,46,47,48,49,50,51);/q;+1/p-1
|
IXNUVCLIRYUKFB-UHFFFAOYSA-M
|
CCN(CC)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c(C)c1
| -0.622978
| 0
| 1
|
G1
| 775.969
| 4.72561
| 210.4314
| 54
| 9
| 0
| 12
| 16
| 278
| 5
| 0
| 0
| 5
| 124.12
| 342.989258
| 0.000006
| 2,098.802645
| 1
| 7,742
|
training
|
A-145
|
disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate
|
InChI=1S/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
|
ZRYQXQUPWQNYSX-UHFFFAOYSA-L
|
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
| -1.642781
| 0
| 1
|
G1
| 758.706
| -1.0802
| 178.4864
| 52
| 14
| 0
| 20
| 9
| 254
| 4
| 0
| 2
| 6
| 229.18
| 342.061816
| 0.000003
| 2,210.600386
| 1
| 7,742
|
training
|
A-146
|
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
|
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1
|
KGEKLUUHTZCSIP-JFGNBEQYSA-N
|
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
| -3.088778
| 0
| 1
|
G1
| 196.29
| 2.7643
| 54.783
| 14
| 2
| 0
| 2
| 1
| 80
| 0
| 2
| 2
| 2
| 26.3
| 86.017019
| 2.22554
| 269.495295
| 1
| 7,742
|
training
|
A-148
|
2-methyl-1-phenylpropan-2-yl butanoate
|
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
|
SHSGYHAHMQLYRB-UHFFFAOYSA-N
|
CCCC(=O)OC(C)(C)Cc1ccccc1
| -4.135943
| 0
| 1
|
G1
| 220.312
| 3.351
| 65.225
| 16
| 2
| 0
| 2
| 5
| 88
| 1
| 0
| 0
| 1
| 26.3
| 97.626007
| 2.54492
| 327.848395
| 1
| 7,742
|
training
|
A-150
|
disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate
|
InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,27-28H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b29-21+,30-25+;;
|
UTIACSXEVKXHPT-XALLQCHJSA-L
|
O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)[O-])c2ccccc12
| -2.603841
| 0
| 1
|
G1
| 622.548
| -4.7392
| 143.5478
| 42
| 12
| 2
| 16
| 6
| 202
| 5
| 0
| 0
| 5
| 197.32
| 282.146677
| 0.000002
| 2,288.251258
| 1
| 7,742
|
training
|
A-153
|
1-[(1-propoxypropan-2-yl)oxy]propan-2-ol
|
InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3
|
WEZPLQKRXDBPEP-UHFFFAOYSA-N
|
CCCOCC(C)OCC(C)O
| -0.070053
| 0
| 1
|
G1
| 176.256
| 1.1989
| 48.2048
| 12
| 3
| 1
| 3
| 7
| 74
| 0
| 0
| 0
| 0
| 38.69
| 74.680112
| 3.153178
| 93.774438
| 1
| 7,742
|
training
|
A-158
|
octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1)
|
InChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-;
|
PYBPYUAKCDQFCS-KVVVOXFISA-N
|
CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN
| -4.410087
| 0.39867
| 4
|
G5
| 385.637
| 4.6019
| 118.0663
| 27
| 4
| 4
| 5
| 19
| 162
| 0
| 0
| 0
| 0
| 101.37
| 167.904663
| 0
| 305.933015
| 1
| 7,742
|
training
|
A-162
|
1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate
|
InChI=1S/C21H21ClN5O2.C2H4O2/c1-2-26(15-14-25-12-4-3-5-13-25)18-8-6-17(7-9-18)23-24-21-11-10-19(27(28)29)16-20(21)22;1-2(3)4/h3-13,16H,2,14-15H2,1H3;1H3,(H,3,4)/q+1;/p-1
|
WQIDMVKHMHGZPN-UHFFFAOYSA-M
|
CCN(CC[n+]1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1
| -1.52189
| 0
| 1
|
G1
| 469.929
| 4.2338
| 123.9294
| 33
| 7
| 0
| 10
| 8
| 172
| 3
| 0
| 0
| 3
| 115.11
| 196.289304
| 0.000001
| 1,087.765708
| 1
| 7,742
|
training
|
A-167
|
diphenyl carbonate
|
InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H
|
ROORDVPLFPIABK-UHFFFAOYSA-N
|
O=C(Oc1ccccc1)Oc1ccccc1
| -4.216917
| 0
| 1
|
G1
| 214.22
| 3.2644
| 59.536
| 16
| 3
| 0
| 3
| 2
| 80
| 2
| 0
| 0
| 2
| 35.53
| 93.242052
| 1.952194
| 407.618627
| 1
| 7,742
|
training
|
A-168
|
vinyl 2-ethylhexanoate
|
InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3
|
IGBZOHMCHDADGY-UHFFFAOYSA-N
|
C=COC(=O)C(CC)CCCC
| -4.151911
| 0
| 1
|
G1
| 170.252
| 2.8895
| 49.595
| 12
| 2
| 0
| 2
| 6
| 70
| 0
| 0
| 0
| 0
| 26.3
| 74.609194
| 3.780192
| 140.774006
| 1
| 7,742
|
training
|
A-169
|
2-methyl-N-[(2-methylprop-2-enamido)methyl]prop-2-enamide
|
InChI=1S/C9H14N2O2/c1-6(2)8(12)10-5-11-9(13)7(3)4/h1,3,5H2,2,4H3,(H,10,12)(H,11,13)
|
TURITJIWSQEMDB-UHFFFAOYSA-N
|
C=C(C)C(=O)NCNC(=O)C(=C)C
| -1.189237
| 0
| 1
|
G1
| 182.223
| 0.3285
| 50.7804
| 13
| 2
| 2
| 4
| 4
| 72
| 0
| 0
| 0
| 0
| 58.2
| 77.70235
| 3.689373
| 230.340316
| 1
| 7,742
|
training
|
A-170
|
(1Z,5Z)-cycloocta-1,5-diene
|
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-
|
VYXHVRARDIDEHS-QGTKBVGQSA-N
|
C1=C\CC/C=C\CC/1
| -2.965977
| 0
| 1
|
G1
| 108.184
| 2.6728
| 36.748
| 8
| 0
| 0
| 0
| 0
| 44
| 0
| 0
| 1
| 1
| 0
| 50.908809
| 2.285714
| 72.605938
| 1
| 7,742
|
training
|
A-171
|
(3-isocyanatopropyl)trimethoxysilane
|
InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3
|
FMGBDYLOANULLW-UHFFFAOYSA-N
|
CO[Si](CCCN=C=O)(OC)OC
| -3.256981
| 0
| 1
|
G1
| 205.286
| 0.5904
| 49.1935
| 13
| 5
| 0
| 6
| 7
| 76
| 0
| 0
| 0
| 0
| 57.12
| 79.077357
| 3.873429
| 169.066693
| 1
| 7,742
|
training
|
A-172
|
(3-chloropropyl)triethoxysilane
|
InChI=1S/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3
|
KSCAZPYHLGGNPZ-UHFFFAOYSA-N
|
CCO[Si](CCCCl)(OCC)OCC
| -3.328583
| 0
| 1
|
G1
| 240.803
| 2.6637
| 60.776
| 14
| 3
| 0
| 5
| 9
| 86
| 0
| 0
| 0
| 0
| 27.69
| 93.053663
| 4.21067
| 118.205924
| 1
| 7,742
|
training
|
A-176
|
1,2-dibutyl benzene-1,2-dicarboxylate
|
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
|
DOIRQSBPFJWKBE-UHFFFAOYSA-N
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
| -4.387683
| 0.057297
| 5
|
G5
| 278.348
| 3.6004
| 76.823
| 20
| 4
| 0
| 4
| 8
| 110
| 1
| 0
| 0
| 1
| 52.6
| 119.630959
| 2.712391
| 398.857942
| 1
| 7,742
|
training
|
A-177
|
sodium 3-{[9,10-dioxo-4-({2,4,6-trimethyl-3-[(sodiooxy)sulfonyl]phenyl}amino)-9,10-dihydroanthracen-1-yl]amino}-2,4,6-trimethylbenzene-1-sulfonate
|
InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
|
UHXQPQCJDDSMCB-UHFFFAOYSA-L
|
Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O
| -1.792261
| 0
| 1
|
G1
| 678.696
| -0.38408
| 163.5468
| 46
| 10
| 2
| 14
| 6
| 228
| 4
| 0
| 1
| 5
| 172.6
| 312.023231
| 0.000003
| 2,027.663603
| 1
| 7,742
|
training
|
A-178
|
4-benzoylbenzene-1,2,3-triol
|
InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
|
HTQNYBBTZSBWKL-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccc(O)c(O)c1O
| -3.345108
| 0
| 1
|
G1
| 230.219
| 2.0344
| 61.3109
| 17
| 4
| 3
| 4
| 2
| 86
| 2
| 0
| 0
| 2
| 77.76
| 97.397663
| 2.492154
| 561.132188
| 1
| 7,742
|
training
|
A-184
|
{2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy}boronic acid 2-hydroxy-3-{[hydroxy({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}propyl (9Z)-octadec-9-enoate 3-{[bis({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate
|
InChI=1S/C63H117BO12.C42H79BO9.C21H41BO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(68)71-52-58(65)55-74-64(75-56-59(66)53-72-62(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)76-57-60(67)54-73-63(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(46)49-35-39(44)37-51-43(48)52-38-40(45)36-50-42(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)27-18-20(23)19-28-22(25)26/h25-30,58-60,65-67H,4-24,31-57H2,1-3H3;17-20,39-40,44-45,48H,3-16,21-38H2,1-2H3;9-10,20,23,25-26H,2-8,11-19H2,1H3/b28-25-,29-26-,30-27-;19-17-,20-18-;10-9-
|
VBCPUMZLCRUHTJ-VVUJETCRSA-N
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
| -5.345705
| 0
| 1
|
G1
| 2,216.691
| 29.64
| 638.1372
| 156
| 27
| 9
| 30
| 120
| 912
| 0
| 0
| 0
| 0
| 395.25
| 952.49336
| -0.000003
| 2,927.060118
| 1
| 7,742
|
training
|
A-188
|
4-(decanoyloxy)benzoic acid
|
InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
|
QTMHHQFADWIZCP-UHFFFAOYSA-N
|
CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
| -5.424548
| 0
| 1
|
G1
| 292.375
| 4.4309
| 81.6463
| 21
| 3
| 1
| 4
| 10
| 116
| 1
| 0
| 0
| 1
| 63.6
| 125.67659
| 2.168623
| 436.608259
| 1
| 7,742
|
training
|
A-189
|
4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane
|
InChI=1S/C18H42O6S2Si2/c1-7-19-27(20-8-2,21-9-3)17-13-15-25-26-16-14-18-28(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3
|
FBBATURSCRIBHN-UHFFFAOYSA-N
|
CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC
| -5.676542
| 0
| 1
|
G1
| 474.834
| 5.2448
| 125.028
| 28
| 8
| 0
| 10
| 21
| 170
| 0
| 0
| 0
| 0
| 55.38
| 182.772666
| 4.137941
| 289.998413
| 1
| 7,742
|
training
|
A-191
|
3-methylbutyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
|
InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+
|
UBNYRXMKIIGMKK-RMKNXTFCSA-N
|
COc1ccc(/C=C/C(=O)OCCC(C)C)cc1
| -5.491925
| 0
| 1
|
G1
| 248.322
| 3.2977
| 72.442
| 18
| 3
| 0
| 3
| 6
| 98
| 1
| 0
| 0
| 1
| 35.53
| 108.414892
| 2.398341
| 390.70467
| 1
| 7,742
|
training
|
A-192
|
2-(hexadecanoylamino)acetic acid
|
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
|
KVTFEOAKFFQCCX-UHFFFAOYSA-N
|
CCCCCCCCCCCCCCCC(=O)NCC(=O)O
| -5.593123
| 0.044587
| 3
|
G5
| 313.482
| 4.6685
| 90.9575
| 22
| 2
| 2
| 4
| 16
| 130
| 0
| 0
| 0
| 0
| 66.4
| 135.610407
| 3.107594
| 279.505834
| 1
| 7,742
|
training
|
A-193
|
(1E,5E,9E)-cyclododeca-1,5,9-triene
|
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8+
|
ZOLLIQAKMYWTBR-UDIJVJLMSA-N
|
C1=C\CC/C=C/CC/C=C\CC/1
| -5.365156
| 0.19897
| 2
|
G3
| 162.276
| 4.0092
| 55.122
| 12
| 0
| 0
| 0
| 0
| 66
| 0
| 0
| 1
| 1
| 0
| 75.678974
| 2.304111
| 121.193119
| 1
| 7,742
|
training
|
A-195
|
bis({[bis(3,5,5-trimethylhexyl)carbamothioyl]sulfanyl})zinc
|
InChI=1S/2C19H39NS2.Zn/c2*1-15(13-18(3,4)5)9-11-20(17(21)22)12-10-16(2)14-19(6,7)8;/h2*15-16H,9-14H2,1-8H3,(H,21,22);/q;;+2/p-2
|
YRZWCIIGZCKHBM-UHFFFAOYSA-L
|
CC(CCN(CCC(C)CC(C)(C)C)C(=S)[S-])CC(C)(C)C.CC(CCN(CCC(C)CC(C)(C)C)C(=S)[S-])CC(C)(C)C
| -6.102527
| 0
| 1
|
G1
| 754.698
| 13.3887
| 214.936
| 45
| 4
| 0
| 7
| 18
| 264
| 0
| 0
| 0
| 0
| 6.48
| 308.141728
| 5.345455
| 714.649419
| 1
| 7,742
|
training
|
A-196
|
2-[4-(bromomethyl)phenyl]benzonitrile
|
InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
|
LFFIEVAMVPCZNA-UHFFFAOYSA-N
|
N#Cc1ccccc1-c1ccc(CBr)cc1
| -6.656649
| 0
| 1
|
G1
| 272.145
| 4.12018
| 69.224
| 16
| 1
| 0
| 2
| 2
| 78
| 2
| 0
| 0
| 2
| 23.79
| 103.478509
| 2.468747
| 523.17676
| 1
| 7,742
|
training
|
A-197
|
2,2,6,6-tetramethylpiperidin-4-yl hexadecanoate 2,2,6,6-tetramethylpiperidin-4-yl octadecanoate
|
InChI=1S/C27H53NO2.C25H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24-22-26(2,3)28-27(4,5)23-24;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-20-24(2,3)26-25(4,5)21-22/h24,28H,6-23H2,1-5H3;22,26H,6-21H2,1-5H3
|
KABHMUPUYPTLHI-UHFFFAOYSA-N
|
CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1
| -6.214525
| 1
| 2
|
G2
| 819.398
| 15.4204
| 250.6734
| 58
| 6
| 2
| 6
| 32
| 344
| 0
| 2
| 2
| 2
| 76.66
| 361.995327
| 0.000001
| 988.848528
| 1
| 7,742
|
training
|
A-198
|
N-(2-ethylhexyl)-7-methyloctanamide
|
InChI=1S/C17H35NO/c1-5-7-12-16(6-2)14-18-17(19)13-10-8-9-11-15(3)4/h15-16H,5-14H2,1-4H3,(H,18,19)
|
CYJLFSMDQYFKRD-UHFFFAOYSA-N
|
CCCCC(CC)CNC(=O)CCCCCC(C)C
| -5.731545
| 0
| 1
|
G1
| 269.473
| 4.9255
| 84.2387
| 19
| 1
| 1
| 2
| 12
| 114
| 0
| 0
| 0
| 0
| 29.1
| 120.289709
| 3.512544
| 213.307604
| 1
| 7,742
|
training
|
A-201
|
1,1':4',1''-terphenyl
|
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H
|
XJKSTNDFUHDPQJ-UHFFFAOYSA-N
|
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
| -6.183336
| 0.461832
| 2
|
G3
| 230.31
| 5.0206
| 77.314
| 18
| 0
| 0
| 0
| 2
| 86
| 3
| 0
| 0
| 3
| 0
| 107.545592
| 1.951466
| 548.716066
| 1
| 7,742
|
training
|
A-203
|
pyrene
|
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
|
BBEAQIROQSPTKN-UHFFFAOYSA-N
|
c1cc2ccc3cccc4ccc(c1)c2c34
| -6.178797
| 0.05882
| 3
|
G5
| 202.256
| 4.584
| 70.146
| 16
| 0
| 0
| 0
| 0
| 74
| 4
| 0
| 0
| 4
| 0
| 93.455422
| 2.505956
| 666.619806
| 1
| 7,742
|
training
|
A-204
|
1,4-dibutyl benzene-1,4-dicarboxylate
|
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
|
LQLQDKBJAIILIQ-UHFFFAOYSA-N
|
CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1
| -6.403195
| 0.688111
| 6
|
G4
| 278.348
| 3.6004
| 76.823
| 20
| 4
| 0
| 4
| 8
| 110
| 1
| 0
| 0
| 1
| 52.6
| 119.630959
| 2.503712
| 381.607942
| 1
| 7,742
|
training
|
A-209
|
1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
|
InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
|
AVCKOFMRPAJEPN-UHFFFAOYSA-N
|
COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
| -6.929013
| 0
| 1
|
G1
| 313.357
| 2.93
| 90.5164
| 23
| 5
| 0
| 6
| 4
| 120
| 2
| 1
| 1
| 3
| 58.85
| 134.593565
| 1.617703
| 662.487877
| 1
| 7,742
|
training
|
A-212
|
bis(8-methylnonyl) sebacate
|
InChI=1S/C30H58O4/c1-27(2)21-15-9-7-13-19-25-33-29(31)23-17-11-5-6-12-18-24-30(32)34-26-20-14-8-10-16-22-28(3)4/h27-28H,5-26H2,1-4H3
|
OAXZVLMNNOOMGN-UHFFFAOYSA-N
|
CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C
| -7.252395
| 0.275454
| 2
|
G3
| 482.79
| 9.1868
| 143.934
| 34
| 4
| 0
| 4
| 25
| 202
| 0
| 0
| 0
| 0
| 52.6
| 211.872707
| 3.280659
| 416.721682
| 1
| 7,742
|
training
|
A-213
|
6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
|
InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
|
XAAILNNJDMIMON-UHFFFAOYSA-N
|
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
| -7.40425
| 0.324619
| 3
|
G5
| 532.684
| 8.71322
| 161.1882
| 40
| 5
| 1
| 5
| 9
| 204
| 4
| 0
| 2
| 6
| 50.8
| 236.303695
| 1.512692
| 1,540.023187
| 1
| 7,742
|
training
|
A-215
|
2,2-difluoro-1,3-benzodioxole-4-carbaldehyde
|
InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H
|
NIBFJPXGNVPNHK-UHFFFAOYSA-N
|
O=Cc1cccc2c1OC(F)(F)O2
| -2.155833
| 0
| 1
|
G1
| 186.113
| 1.8206
| 38.0325
| 13
| 3
| 0
| 5
| 1
| 68
| 1
| 0
| 1
| 2
| 35.53
| 71.87514
| 2.506531
| 362.406814
| 1
| 7,742
|
training
|
A-216
|
1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile
|
InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3
|
ATXPWKWYLDEURI-UHFFFAOYSA-N
|
CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O
| -7.638281
| 0
| 1
|
G1
| 291.31
| 2.34768
| 83.0401
| 22
| 5
| 2
| 5
| 2
| 108
| 2
| 0
| 1
| 3
| 95.98
| 126.912754
| 2.38681
| 862.938264
| 1
| 7,742
|
training
|
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