Search is not available for this dataset
SMILES
stringlengths 42
229
| ROWNUM
int64 1
2.44M
| id
stringlengths 12
12
| inchikey
stringlengths 27
27
| smiles
stringlengths 42
229
| scaffold
stringlengths 16
157
| mwt
float64 322
1.49k
| clogp
float64 -1.47
17
| tpsa
float64 32.3
357
| is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C
| 7
|
SCB-35668107
|
VJWLXHGDAUUFLV-IFCRBQRSSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1
| 680.203094
| 5.30186
| 127.37
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)OCO5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 16
|
SCB-32909894
|
KNGFZDNBJKBTJM-ATHJZCLJSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1ccsc1
| 679.171459
| 5.31854
| 123.71
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnn(C(C)(C)C)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 24
|
SCB-16590412
|
SGENRQKNWAAVNP-KTOPPTEMSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccsc1
| 681.234728
| 5.54134
| 123.07
| false
| true
| false
|
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)[C@H](C)Oc1cccc(C#N)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 30
|
SCB-62389180
|
RZVLNVDIZKMLOH-ZVRVOMOASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](C)Oc2cccc(C#N)c2)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O
|
O=C(COc1ccccc1)NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1
| 681.275809
| 4.07718
| 160.39
| false
| true
| false
|
C[C@H](Oc1cccc(C#N)c1)C(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 37
|
SCB-62501607
|
NHGSXMJCIOZULG-KRQRAZMHSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](C)Oc2cccc(C#N)c2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O
|
O=C(COc1ccccc1)NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1
| 638.244843
| 3.07348
| 164.05
| false
| true
| false
|
C[C@H](Oc1cccc(C#N)c1)C(=O)N(C)C[C@@H]1Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 38
|
SCB-67890047
|
FPZKACXRXIAUMN-LATHJQSWSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](C)Oc2cccc(C#N)c2)Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S1(=O)=O
|
O=C(COc1ccccc1)NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1
| 714.252821
| 4.39788
| 154.4
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 41
|
SCB-10897574
|
CBBZHSKPIBXVNN-ZSXUVKRYSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(Br)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1coc(C2CC2)n1
| 614.133557
| 3.52742
| 131.28
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4ccccc4c3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 45
|
SCB-24469179
|
RODBAYBQFMAJOC-UCJOTKOBSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4ccccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1coc(C2CC2)n1
| 662.269995
| 5.58512
| 131.28
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 48
|
SCB-23603736
|
GOWKHZWDJZKCGQ-UTEYOOKCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1coc(C2CC2)n1
| 692.22533
| 4.75342
| 149.74
| false
| true
| false
|
C[C@@H]1Cc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3ccnc(-c5ncc[nH]5)c3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)ccc2O1
| 67
|
SCB-39880964
|
VHINFQAMUUNTHC-UYYWRMMMSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 690.276143
| 4.3666
| 156.05
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnc(N)nc4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 85
|
SCB-79149613
|
GAWLZDQSZYGZHH-XBRKBUGBSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccsc1
| 652.183027
| 3.96204
| 157.05
| false
| true
| false
|
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3c(Cl)sc(C)c3C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12
| 87
|
SCB-48238375
|
RYZLUWPESBLNGL-PPAYPMIZSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccsc1
| 705.187109
| 6.34464
| 127.62
| false
| true
| false
|
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 92
|
SCB-37583252
|
BHQNFTFJTMFCFU-MHBJRQOHSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc(OC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1
| 666.187443
| 4.99344
| 127.37
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5ccc(O)cc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 97
|
SCB-10618928
|
BDBANPOPEAJGIL-BWFVCJISSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1ccsc1
| 701.192194
| 6.44864
| 125.48
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 101
|
SCB-24122452
|
WIRLLMCFYOIJMB-RGUQKJACSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccsc1
| 667.182692
| 4.38844
| 140.26
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cc5ccccc5o4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 107
|
SCB-44094427
|
JUGRDUINQLIEKW-PPAYPMIZSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccsc1
| 675.176544
| 6.33604
| 118.39
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cn(C)nc4C(C)C)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 112
|
SCB-96989473
|
WRHRBOQZGLSRRK-FLSZWWHYSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cn(C)nc3C(C)C)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccsc1
| 681.234728
| 5.44674
| 123.07
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2nc(C4CC4)oc2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1Cl
| 121
|
SCB-14481477
|
RREIHDNZFYLEQZ-OFRHROFRSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cnc(OC)c(Cl)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1
| 677.221186
| 4.48892
| 153.4
| false
| true
| false
|
COc1ncc(Cl)cc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1nc(C3CC3)oc1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 137
|
SCB-45269419
|
MEPBWVWYTMDIBF-OFRHROFRSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cc(Cl)cnc3OC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1
| 677.221186
| 4.48892
| 153.4
| false
| true
| false
|
CCN(CC)c1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccnc(-c4ncc[nH]4)c2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 145
|
SCB-10602878
|
QCTYBYSBBRDXBT-KAYAYVMVSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(N(CC)CC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 707.313925
| 3.6794
| 175.84
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccnc(-c4ncc[nH]4)c2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C
| 162
|
SCB-62275433
|
UGEQQRYZCJWGFU-PCUVQTBNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 679.271392
| 3.75522
| 168.94
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)CC(C)(C)O5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 173
|
SCB-49255479
|
CNBRQAZBTJYJAR-YISQGDGHSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1ccsc1
| 705.223495
| 6.30334
| 114.48
| false
| true
| false
|
COc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1c(Cl)sc(C)c1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 177
|
SCB-35068309
|
CYLGGYVEFYDXTH-MHBJRQOHSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cccnc3OC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1
| 666.187443
| 4.99344
| 127.37
| false
| true
| false
|
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1c(Cl)sc(C)c1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 182
|
SCB-16893623
|
QVUUHKKWEFTGBV-IFCRBQRSSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1
| 680.203094
| 5.38354
| 127.37
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cncnc4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 188
|
SCB-23946083
|
PPSGBBWEBLDLLP-RGUQKJACSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccsc1
| 637.172128
| 4.37984
| 131.03
| false
| true
| false
|
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnc(N(C)C)c(Cl)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C
| 189
|
SCB-20349417
|
VOUBHDKHOAAWRL-CDJSKCLZSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1
| 713.180106
| 5.70424
| 121.38
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6ccccc6c5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 195
|
SCB-11470973
|
PTWRHFDRCJFNNE-KHLFJZJQSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4ccccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cn2ccccc2n1
| 671.270329
| 5.36742
| 122.55
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)nc3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 207
|
SCB-78529376
|
NXXBUUAPYHFSCT-BHAUDNIFSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc(F)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1
| 631.240172
| 3.96602
| 144.17
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 213
|
SCB-10897574
|
CBBZHSKPIBXVNN-ZSXUVKRYSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(Br)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1coc(C2CC2)n1
| 614.133557
| 3.52742
| 131.28
| false
| true
| false
|
COc1ccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3nc(C5CC5)oc3C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)ccc2c1
| 217
|
SCB-14389374
|
HYOHBJGFZDYRMD-WSYGLWAPSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4cc(OC)ccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1coc(C2CC2)n1
| 692.28056
| 5.59372
| 140.51
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 228
|
SCB-89673146
|
XUYCZPJMIDRXCZ-QDKNSIIBSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 678.239757
| 3.7719
| 165.28
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnn(C(C)(C)C)c3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 236
|
SCB-69815958
|
ZUPFTUGZAWDJAU-PAFKHUKESA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 680.303026
| 3.9947
| 164.64
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnc(N)nc3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 241
|
SCB-85427375
|
GGGRJWBZBITJJJ-YXUSKMJXSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 651.251325
| 2.4154
| 198.62
| false
| true
| false
|
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3ccnc(-c5ncc[nH]5)c3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12
| 243
|
SCB-72288204
|
ZYUCMNMOHVDIRV-MMCYDQBESA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 704.255407
| 4.798
| 169.19
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4ccc(O)cc4c3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 252
|
SCB-44860374
|
PFPJPCFNBOEAJX-HOUXCKBDSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 700.260493
| 4.902
| 167.05
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6c(c5)OC(F)(F)O6)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 254
|
SCB-82854553
|
DGBZFGPUMAEQTJ-CWANXHSBSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1cn2ccccc2n1
| 701.225665
| 4.53572
| 141.01
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1Cl
| 272
|
SCB-47602101
|
UYDLELWWQUOYMD-GYOSZSIYSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(OC)c(Cl)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1
| 686.22152
| 4.27122
| 144.67
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 286
|
SCB-35770462
|
IDALIRZBAPXHOT-RUDXGTEFSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1coc(C2CC2)n1
| 668.28056
| 4.75532
| 140.51
| false
| true
| false
|
CCN(CC)c1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2nc(C4CC4)oc2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 308
|
SCB-47067367
|
LRGLKBORDMGTAW-XUWCWRIASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cnc(N(CC)CC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1coc(C2CC2)n1
| 685.318342
| 4.06812
| 160.3
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccnc(-c4ncc[nH]4)c2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 311
|
SCB-10620216
|
ZIPNOPTZFCMQEA-XPRIDBIQSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 666.250991
| 2.8418
| 181.83
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 318
|
SCB-62312990
|
DBINBDIGKVLOTQ-MMCYDQBESA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 674.244843
| 4.7894
| 159.96
| false
| true
| false
|
CC(C)c1nn(C)cc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccnc(-c3ncc[nH]3)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 324
|
SCB-75177816
|
WFMUVWXPCHOAJT-SLLNFBSNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cn(C)nc3C(C)C)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 680.303026
| 3.9001
| 164.64
| false
| true
| false
|
COc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccnc(-c3ncc[nH]3)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 333
|
SCB-92032372
|
TUKDCSINJJAXGG-NTAOGDFUSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cccnc3OC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 665.255742
| 3.4468
| 168.94
| false
| true
| false
|
COc1ncc(Cl)cc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cn3c(C)cccc3n1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 344
|
SCB-85765133
|
AWYSUMONHDFOCU-GYOSZSIYSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cc(Cl)cnc3OC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1
| 686.22152
| 4.27122
| 144.67
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc(F)nc5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 359
|
SCB-96992699
|
UIVKGBRKWZBYDP-HBFBRORUSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc(F)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1
| 640.240506
| 3.74832
| 135.44
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2nc(C4CC4)oc2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C
| 380
|
SCB-24722389
|
CEJCKLZDRKRVEO-LIASRPJNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1
| 657.275809
| 4.14394
| 153.4
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)OCO4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 389
|
SCB-38690619
|
MJTHXEXSURNVAP-UPHVSBDRSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1coc(C2CC2)n1
| 656.244174
| 4.16062
| 149.74
| false
| true
| false
|
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccnc(-c3ncc[nH]3)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 393
|
SCB-14921999
|
WPGVPDWWRJMXID-PCUVQTBNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 679.271392
| 3.8369
| 168.94
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 400
|
SCB-11380775
|
XBDPOBWSFWXHKA-XPRIDBIQSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 636.240426
| 2.8332
| 172.6
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnc(N(C)C)c(Cl)c3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1
| 401
|
SCB-30510988
|
IPQZJIUKDCVPHL-XEVIXLGFSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1
| 712.248404
| 4.1576
| 162.95
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 404
|
SCB-10650704
|
DOPAUSOVHNYVOP-SANKOKGCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(Br)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1cncnc1
| 638.14479
| 2.49712
| 143.06
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5ccccc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 408
|
SCB-31480878
|
FOCPNYMONVKYJB-SGTLKJFTSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4ccccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cncnc1
| 686.281228
| 4.55482
| 143.06
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)OC(F)(F)O5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 411
|
SCB-37873141
|
MCCJNIJMCDLULG-SINVQFLNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1cncnc1
| 716.236564
| 3.72312
| 161.52
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(Br)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 421
|
SCB-51893469
|
GIGDGORJQDGJRJ-BXVXLYCQSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(Br)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1cn2ccccc2n1
| 623.133891
| 3.30972
| 122.55
| false
| true
| false
|
COc1ccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3cn5c(C)cccc5n3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)ccc2c1
| 425
|
SCB-15254464
|
HWOYMKVFVQHHRN-FPYCOYKWSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4cc(OC)ccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cn2ccccc2n1
| 701.280894
| 5.37602
| 131.78
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6c(c5)C[C@@H](C)O6)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 438
|
SCB-32779047
|
LJNYNXGXCJCFSC-TVVAYFBDSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1cn2ccccc2n1
| 677.280894
| 4.53762
| 131.78
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)[C@@H]2CCC(=O)c4cccn42)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C
| 458
|
SCB-23530325
|
CRYCVFKLPNQJEM-ZPRHOWMZSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cccnc4)cc3O2)n2cccc21
| 669.275809
| 3.67562
| 149.37
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21
| 468
|
SCB-70074566
|
YEXCDTQWBSZOHX-WPNXIBTGSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4ccc5c(c4)OCO5)cc3O2)n2cccc21
| 668.244174
| 3.6923
| 145.71
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnn(C(C)(C)C)c3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21
| 476
|
SCB-75098751
|
SVBFFDNCMDALIV-WPTVMFMASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cn[nH]c4)cc3O2)n2cccc21
| 670.307443
| 3.9151
| 145.07
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnc(OC)c(Cl)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 484
|
SCB-95305029
|
DTMZHHRWJYRFEJ-SFNUPWCISA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cnc(OC)c(Cl)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cncnc1
| 701.232419
| 3.45862
| 165.18
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)CCC5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 490
|
SCB-16674440
|
LKAXYHPLDZUTCP-RKXDKZPCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)CCC4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCC4)cc2O1)c1cncnc1
| 676.296878
| 3.89032
| 143.06
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc5ccoc45)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 494
|
SCB-37444551
|
ISONVJRBHPASLO-RBAHPIJKSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc4ccoc34)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc4ccoc34)cc2O1)c1cncnc1
| 676.260493
| 4.14782
| 156.2
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5nc(C)oc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 497
|
SCB-93531735
|
ONXJADBSWPAVTL-CNKAIQRXSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4nc(C)oc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ncoc4c3)cc2O1)c1cncnc1
| 691.271392
| 3.85124
| 169.09
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5[nH]c(C)cc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 498
|
SCB-10086794
|
UKXGGWOAXUNGEX-KSGGBINOSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4[nH]c(C)cc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4[nH]ccc4c3)cc2O1)c1cncnc1
| 689.292127
| 4.19134
| 158.85
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cc(Cl)cnc4OC)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 500
|
SCB-19928527
|
ZHJGOSULIWABBT-SFNUPWCISA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cc(Cl)cnc3OC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cncnc1
| 701.232419
| 3.45862
| 165.18
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)CCCO5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 501
|
SCB-93950846
|
SICZKIXOHWZUKK-RKXDKZPCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)CCCO4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCCO4)cc2O1)c1cncnc1
| 692.291793
| 3.72662
| 152.29
| false
| true
| false
|
CCN(CC)c1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 515
|
SCB-45892329
|
NFXZQQZYVJKTDQ-ZIQXMJCOSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(N(CC)CC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1cn2ccccc2n1
| 694.318676
| 3.85042
| 151.57
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C
| 531
|
SCB-54223614
|
LSVUYRWYPUBBQC-BTMFEAAPSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1
| 666.276143
| 3.92624
| 144.67
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3cc4ccccc4o3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 534
|
SCB-38356155
|
BQNCFSLCLPWGOB-FKSPUDHCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1coc(C2CC2)n1
| 652.249259
| 5.17812
| 144.42
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3cn(C)nc3C(C)C)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 540
|
SCB-53025003
|
DOZIWWSYHSSPAD-VYATWXNGSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cn(C)nc3C(C)C)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1coc(C2CC2)n1
| 658.307443
| 4.28882
| 149.1
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 546
|
SCB-35848845
|
YDPORFTYGPWDLD-IDDKESBASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1coc(C2CC2)n1
| 682.29621
| 5.14542
| 140.51
| false
| true
| false
|
COc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1nc(C3CC3)oc1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 550
|
SCB-10568892
|
XZZBFYGKNWZXHS-NBOFGVAXSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cccnc3OC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1
| 643.260158
| 3.83552
| 153.4
| false
| true
| false
|
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1nc(C3CC3)oc1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O
| 554
|
SCB-78135626
|
FDCCEIZBRLFYQC-LIASRPJNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1
| 657.275809
| 4.22562
| 153.4
| false
| true
| false
|
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C
| 560
|
SCB-14274564
|
PPWSNQAPQGHZBP-BHAUDNIFSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1coc(C2CC2)n1
| 614.244843
| 3.22192
| 157.06
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5ccc(=O)[nH]c5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 563
|
SCB-83747102
|
AGYCBTRMTAJOAX-POUHAQFSSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4ccc(=O)[nH]c4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccc(=O)[nH]c4c3)cc2O1)c1cncnc1
| 703.271392
| 3.24312
| 175.92
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccnc(N(C)C)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 567
|
SCB-88915880
|
HBBZHLCJPXCQQC-SLLNFBSNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccnc(N(C)C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccncc3)cc2O1)c1cncnc1
| 680.303026
| 2.86262
| 159.19
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 576
|
SCB-10650704
|
DOPAUSOVHNYVOP-SANKOKGCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(Br)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1cncnc1
| 638.14479
| 2.49712
| 143.06
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5cc(OC)ccc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 580
|
SCB-10222922
|
QVKHRQVEAWOUER-KBDXCLGLSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4cc(OC)ccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cncnc1
| 716.291793
| 4.56342
| 152.29
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccn(CC)n4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 586
|
SCB-97696288
|
HQCINLJWXBGBLS-XUWCWRIASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccn(CC)n3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc[nH]n3)cc2O1)c1cncnc1
| 654.287376
| 2.61802
| 160.88
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc(Oc5ccccc5)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 587
|
SCB-10833734
|
WSFYQENRDAMSJE-JMFCAKSKSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc(Oc4ccccc4)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc(Oc4ccccc4)c3)cc2O1)c1cncnc1
| 728.291793
| 5.19392
| 152.29
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc5c4OCC5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 588
|
SCB-55417852
|
CGWDPMWVEJVMNT-RBAHPIJKSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc4c3OCC4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc4c3OCC4)cc2O1)c1cncnc1
| 678.276143
| 3.33652
| 152.29
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6c(c5)OCO6)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 596
|
SCB-39335941
|
QACFIMJSBGPNNM-AVIFCUTLSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1cn2ccccc2n1
| 665.244508
| 3.94292
| 141.01
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5cnn(C(C)(C)C)c5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 604
|
SCB-78031606
|
ANGGLWZGULDTPF-VBMHZFROSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1cn2ccccc2n1
| 667.307777
| 4.16572
| 140.37
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5cnc(N)nc5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 609
|
SCB-10464807
|
MPCGDRULENJQGO-MKWSUJGLSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1cn2ccccc2n1
| 638.256076
| 2.58642
| 174.35
| false
| true
| false
|
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3cn5c(C)cccc5n3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12
| 611
|
SCB-82949145
|
LKRGIQBQPRLTIG-WYFYVQNASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1cn2ccccc2n1
| 691.260158
| 4.96902
| 144.92
| false
| true
| false
|
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 615
|
SCB-23193021
|
JUJMDSVCUGZKDE-MOUFJVBNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc(OC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1
| 652.260493
| 3.61782
| 144.67
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnc(N)nc3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21
| 621
|
SCB-31832351
|
LJHICVBIJCNFAC-SRQCYXHUSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cncnc4)cc3O2)n2cccc21
| 641.255742
| 2.3358
| 179.05
| false
| true
| false
|
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)[C@@H]3CCC(=O)c5cccn53)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12
| 623
|
SCB-48069141
|
FUFFYOVBSYSCDW-GJXWGHQISA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cc5ccccc5o4)cc3O2)n2cccc21
| 694.259824
| 4.7184
| 149.62
| false
| true
| false
|
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)[C@@H]2CCC(=O)c4cccn42)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 628
|
SCB-11335142
|
BIDUNEIZAOGESJ-PYKQVZHLSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3ccc(OC)nc3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cccnc4)cc3O2)n2cccc21
| 655.260158
| 3.3672
| 149.37
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4ccc(O)cc4c3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21
| 633
|
SCB-58160477
|
KTVSLOLSZKGOPJ-OIZSQYQNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4ccc5ccccc5c4)cc3O2)n2cccc21
| 690.264909
| 4.8224
| 147.48
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)[C@@H]2CCC(=O)c4cccn42)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 636
|
SCB-12984964
|
CWAMQFNXHIJOMI-JGYQTFDCSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cncnc4)cc3O2)n2cccc21
| 656.255407
| 2.7622
| 162.26
| false
| true
| false
|
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21
| 642
|
SCB-22250306
|
GZYFRTNGRGBZGB-GJXWGHQISA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O
|
O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cc5ccccc5o4)cc3O2)n2cccc21
| 664.249259
| 4.7098
| 140.39
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)C[C@@H](C)O5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 649
|
SCB-10147618
|
CWOWDGCWBBNIKQ-XQXVRGNKSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1cncnc1
| 692.291793
| 3.72502
| 152.29
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5[nH]c(=O)n(C)c5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 650
|
SCB-90216652
|
GLCLQWIQOWRNPG-FXKXNEJVSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4[nH]c(=O)n(C)c4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc2O1)c1cncnc1
| 706.282291
| 2.58162
| 180.85
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc5c4CNC5=O)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 655
|
SCB-38954718
|
SIRQTOXHRTZGGV-FXKXNEJVSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc4c3CNC4=O)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc4c3CNC4=O)cc2O1)c1cncnc1
| 691.271392
| 2.64502
| 172.16
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(C4=CC[C@H](C(C)(C)C)CC4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 664
|
SCB-11114103
|
TXNKGDKWGLDUMV-SRLOBFIZSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(C3=CC[C@H](C(C)(C)C)CC3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(C3=CCCCC3)cc2O1)c1cncnc1
| 696.359479
| 4.96422
| 143.06
| false
| true
| false
|
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5nc(C)ccc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1
| 665
|
SCB-11263150
|
PZBPMZZFFCWYDQ-GXHDKUBNSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4nc(C)ccc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ncccc4c3)cc2O1)c1cncnc1
| 701.292127
| 4.25824
| 155.95
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6ccc(O)cc6c5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 676
|
SCB-97508781
|
VCORJORYKHVWBX-JWZZHCJBSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cn2ccccc2n1
| 687.265244
| 5.07302
| 142.78
| false
| true
| false
|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1
| 680
|
SCB-38164688
|
QJKHDXJBOSASIG-HBFBRORUSA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1cn2ccccc2n1
| 653.255742
| 3.01282
| 157.56
| false
| true
| false
|
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5cc6ccccc6o5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12
| 687
|
SCB-81776572
|
PMFBVNRTTCCHQO-WYFYVQNASA-N
|
[3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1cn2ccccc2n1
| 661.249594
| 4.96042
| 135.69
| false
| true
| false
|
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