smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCC#N)CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020470007 522672956 /nfs/dbraw/zinc/67/29/56/522672956.db2.gz ZJHBMSXGCALDAF-UHFFFAOYSA-N 0 2 379.467 1.728 40 30 GDEBLN CCNC(=O)C[C@H]1S/C(=N\N=C(/C)c2cccc(NC(C)=O)c2)NC1=O ZINC000006349230 521738963 /nfs/dbraw/zinc/73/89/63/521738963.db2.gz NVMXZVIXCWKQFV-YVJZOELXSA-N 0 2 375.454 1.483 40 30 GDEBLN CCNC(=O)CC1S/C(=N\N=C(/C)c2cccc(NC(C)=O)c2)NC1=O ZINC000006349230 521738964 /nfs/dbraw/zinc/73/89/64/521738964.db2.gz NVMXZVIXCWKQFV-YVJZOELXSA-N 0 2 375.454 1.483 40 30 GDEBLN Cn1c2nc(NN=Cc3ccc(Br)cc3)[nH]c2c(=O)n(C)c1=O ZINC000008616107 204282297 /nfs/dbraw/zinc/28/22/97/204282297.db2.gz SEUBGVBXLVAUHR-FRKPEAEDSA-N 0 2 377.202 1.169 40 30 GDEBLN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1/C(=N/O)c1nonc1N ZINC000016609559 570928829 /nfs/dbraw/zinc/92/88/29/570928829.db2.gz KJPHPUPBMFDWJM-CGKMWGNMSA-N 0 2 381.780 1.560 40 30 GDEBLN NN1C(=S)N=NC1NN=Cc1ccc(I)cc1O ZINC000006925801 206219989 /nfs/dbraw/zinc/21/99/89/206219989.db2.gz PYKXCDRVAPQLJV-UUILKARUSA-N 0 2 376.183 1.037 40 30 GDEBLN C#CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1 ZINC000020503935 291103316 /nfs/dbraw/zinc/10/33/16/291103316.db2.gz FVWVBVQZMDZFPB-OKZBNKHCSA-N 0 2 391.537 1.249 40 30 biogenic,in-vitro GDEBLN CCOc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000019961453 521274760 /nfs/dbraw/zinc/27/47/60/521274760.db2.gz XITANVSIYBFAPH-LSDHHAIUSA-N 0 2 395.419 1.229 40 30 GDEBLN CCOc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961453 521274768 /nfs/dbraw/zinc/27/47/68/521274768.db2.gz XITANVSIYBFAPH-LSDHHAIUSA-N 0 2 395.419 1.229 40 30 GDEBLN CC1(C)c2cccc(O)c2C(=O)[C@H]2C(=O)C3=C(O)C(C(N)=O)C(O)=C[C@H]3[C@@H](O)[C@@H]21 ZINC000001708558 570267196 /nfs/dbraw/zinc/26/71/96/570267196.db2.gz XYBRULPNLJBOJI-LVEYKLOQSA-N 0 2 399.399 1.172 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303082 526442349 /nfs/dbraw/zinc/44/23/49/526442349.db2.gz UBTMIXLDSJMPLK-INGRWJPNSA-N 0 2 383.882 1.851 40 30 GDEBLN Cc1ccc(C(=O)C[C@H]2SC(=NN=C3NC(=O)CS3)NC2=O)c(C)c1 ZINC000015057038 530561310 /nfs/dbraw/zinc/56/13/10/530561310.db2.gz ASVIGPMIRCIUFQ-GFCCVEGCSA-N 0 2 376.463 1.598 40 30 GDEBLN Cc1ccc(C(=O)CC2SC(=NN=C3NC(=O)CS3)NC2=O)c(C)c1 ZINC000015057038 530561312 /nfs/dbraw/zinc/56/13/12/530561312.db2.gz ASVIGPMIRCIUFQ-GFCCVEGCSA-N 0 2 376.463 1.598 40 30 GDEBLN C[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N ZINC000100927264 136189265 /nfs/dbraw/zinc/18/92/65/136189265.db2.gz NNRKAJUUXFMTHC-GERUYDHFSA-N 0 2 381.780 1.560 40 30 GDEBLN CCOc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000019961445 521276433 /nfs/dbraw/zinc/27/64/33/521276433.db2.gz XITANVSIYBFAPH-HUUCEWRRSA-N 0 2 395.419 1.229 40 30 GDEBLN CCOc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961445 521276446 /nfs/dbraw/zinc/27/64/46/521276446.db2.gz XITANVSIYBFAPH-HUUCEWRRSA-N 0 2 395.419 1.229 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304138 526441811 /nfs/dbraw/zinc/44/18/11/526441811.db2.gz FSSCBOFIXVJFHW-WBWGMUNBSA-N 0 2 383.882 1.851 40 30 GDEBLN C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)CC)s2)s1 ZINC000224276320 519090828 /nfs/dbraw/zinc/09/08/28/519090828.db2.gz ZJECOZKPXMDTBJ-UHFFFAOYSA-N 0 2 392.513 1.817 40 30 GDEBLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000021010380 207225105 /nfs/dbraw/zinc/22/51/05/207225105.db2.gz YGVNBMDMGMSKPC-OAHLLOKOSA-N 0 2 394.478 1.532 40 30 GDEBLN CCNC(=O)C[C@@H]1S/C(=N\N=C(/C)c2cccc(NC(C)=O)c2)NC1=O ZINC000004980153 521738955 /nfs/dbraw/zinc/73/89/55/521738955.db2.gz NVMXZVIXCWKQFV-MNUWJXFPSA-N 0 2 375.454 1.483 40 30 GDEBLN CCNC(=O)CC1S/C(=N\N=C(/C)c2cccc(NC(C)=O)c2)NC1=O ZINC000004980153 521738956 /nfs/dbraw/zinc/73/89/56/521738956.db2.gz NVMXZVIXCWKQFV-MNUWJXFPSA-N 0 2 375.454 1.483 40 30 GDEBLN C[C@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N ZINC000100927265 136189387 /nfs/dbraw/zinc/18/93/87/136189387.db2.gz NNRKAJUUXFMTHC-CGKMWGNMSA-N 0 2 381.780 1.560 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303075 526441450 /nfs/dbraw/zinc/44/14/50/526441450.db2.gz UBTMIXLDSJMPLK-WBWGMUNBSA-N 0 2 383.882 1.851 40 30 GDEBLN CCOc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000019961449 521248463 /nfs/dbraw/zinc/24/84/63/521248463.db2.gz XITANVSIYBFAPH-CABCVRRESA-N 0 2 395.419 1.229 40 30 GDEBLN CCOc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961449 521248477 /nfs/dbraw/zinc/24/84/77/521248477.db2.gz XITANVSIYBFAPH-CABCVRRESA-N 0 2 395.419 1.229 40 30 GDEBLN Cc1cc(C)c(C#N)c(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1 ZINC000001422599 206380736 /nfs/dbraw/zinc/38/07/36/206380736.db2.gz UAEXOTUMXRTFIH-UHFFFAOYSA-N 0 2 398.444 1.527 40 30 GDEBLN O=c1nncc(NN=Cc2cc(Br)c(O)c(Br)c2)[nH]1 ZINC000003946756 530534989 /nfs/dbraw/zinc/53/49/89/530534989.db2.gz SKNYGFFFTMNAMF-QLKAYGNNSA-N 0 2 389.007 1.842 40 30 GDEBLN N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)Nn3cnnc3)cs2)n1 ZINC000585295049 570275289 /nfs/dbraw/zinc/27/52/89/570275289.db2.gz YJBLFUMPKQJOLS-ZDUSSCGKSA-N 0 2 396.440 1.313 40 30 GDEBLN N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)Nn3cnnc3)cs2)n1 ZINC000585295048 570275295 /nfs/dbraw/zinc/27/52/95/570275295.db2.gz YJBLFUMPKQJOLS-CYBMUJFWSA-N 0 2 396.440 1.313 40 30 GDEBLN CC1(C)c2cccc(O)c2C(=O)[C@@H]2C(=O)C3=C(O)C(C(N)=O)C(O)=C[C@H]3[C@@H](O)[C@H]21 ZINC000004879655 570414910 /nfs/dbraw/zinc/41/49/10/570414910.db2.gz XYBRULPNLJBOJI-GSXINXAQSA-N 0 2 399.399 1.172 40 30 GDEBLN CC1(C)c2cccc(O)c2C(=O)[C@H]2C(=O)C3=C(O)C(C(N)=O)C(O)=C[C@H]3[C@@H](O)[C@H]21 ZINC000004879652 570414712 /nfs/dbraw/zinc/41/47/12/570414712.db2.gz XYBRULPNLJBOJI-SFNQMWQSSA-N 0 2 399.399 1.172 40 30 GDEBLN COC[C@@H](C)/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S1 ZINC000003539460 570961193 /nfs/dbraw/zinc/96/11/93/570961193.db2.gz ZZVBWULYCUQSLP-NOZJJQNGSA-N 0 2 396.425 1.555 40 30 GDEBLN COC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S1 ZINC000003539460 570961200 /nfs/dbraw/zinc/96/12/00/570961200.db2.gz ZZVBWULYCUQSLP-NOZJJQNGSA-N 0 2 396.425 1.555 40 30 GDEBLN Cc1ccc(C(=O)C[C@@H]2SC(=NN=C3NC(=O)CS3)NC2=O)c(C)c1 ZINC000015057035 530561054 /nfs/dbraw/zinc/56/10/54/530561054.db2.gz ASVIGPMIRCIUFQ-LBPRGKRZSA-N 0 2 376.463 1.598 40 30 GDEBLN Cc1ccc(C(=O)CC2SC(=NN=C3NC(=O)CS3)NC2=O)c(C)c1 ZINC000015057035 530561056 /nfs/dbraw/zinc/56/10/56/530561056.db2.gz ASVIGPMIRCIUFQ-LBPRGKRZSA-N 0 2 376.463 1.598 40 30 GDEBLN N=C(NN=Cc1cc([N+](=O)[O-])ccc1O)NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000016385636 570923868 /nfs/dbraw/zinc/92/38/68/570923868.db2.gz IDRRFKUWHXYION-ZEELXFFVSA-N 0 2 387.312 1.396 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304155 526441728 /nfs/dbraw/zinc/44/17/28/526441728.db2.gz FSSCBOFIXVJFHW-INGRWJPNSA-N 0 2 383.882 1.851 40 30 GDEBLN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000021010382 210374737 /nfs/dbraw/zinc/37/47/37/210374737.db2.gz YGVNBMDMGMSKPC-HNNXBMFYSA-N 0 2 394.478 1.532 40 30 GDEBLN N#CCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000006224390 530541358 /nfs/dbraw/zinc/54/13/58/530541358.db2.gz ZKYNMHNFHOXSDN-HNQUOIGGSA-N 0 2 393.153 1.807 40 30 GDEBLN C#CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1 ZINC000020503932 560093588 /nfs/dbraw/zinc/09/35/88/560093588.db2.gz XQWDWIPEVYKADX-GBESFXJTSA-N 0 2 375.538 1.549 40 30 biogenic,in-vitro GDEBLN C=CCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccccc3)N2N1 ZINC000588226844 570745286 /nfs/dbraw/zinc/74/52/86/570745286.db2.gz CQTGBXGWPWMXMW-GOSISDBHSA-N 0 2 376.441 1.259 40 30 GDEBLN Nn1cnnc1N=NCc1cc(Br)c(O)c(Br)c1O ZINC000006828392 530543234 /nfs/dbraw/zinc/54/32/34/530543234.db2.gz ODKTYXPPBOMMHC-XNJYKOPJSA-N 0 2 392.011 1.374 40 30 GDEBLN Cn1c2nc(NN=Cc3ccc(Br)cc3)[nH]c2c(=O)n(C)c1=O ZINC000031647444 530603048 /nfs/dbraw/zinc/60/30/48/530603048.db2.gz SEUBGVBXLVAUHR-APSNUPSMSA-N 0 2 377.202 1.169 40 30 GDEBLN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1/C(=N/O)c1nonc1N ZINC000016609557 570928968 /nfs/dbraw/zinc/92/89/68/570928968.db2.gz KJPHPUPBMFDWJM-GERUYDHFSA-N 0 2 381.780 1.560 40 30 GDEBLN CCOc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000019961458 521248185 /nfs/dbraw/zinc/24/81/85/521248185.db2.gz XITANVSIYBFAPH-GJZGRUSLSA-N 0 2 395.419 1.229 40 30 GDEBLN CCOc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961458 521248202 /nfs/dbraw/zinc/24/82/02/521248202.db2.gz XITANVSIYBFAPH-GJZGRUSLSA-N 0 2 395.419 1.229 40 30 GDEBLN CC1(C)c2cccc(O)c2C(=O)[C@@H]2C(=O)C3=C(O)C(C(N)=O)C(O)=C[C@H]3[C@@H](O)[C@@H]21 ZINC000004879650 570414788 /nfs/dbraw/zinc/41/47/88/570414788.db2.gz XYBRULPNLJBOJI-VJRWJWAOSA-N 0 2 399.399 1.172 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304143 526441650 /nfs/dbraw/zinc/44/16/50/526441650.db2.gz FSSCBOFIXVJFHW-PTTFWAKNSA-N 0 2 383.882 1.851 40 30 GDEBLN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000035185453 570550127 /nfs/dbraw/zinc/55/01/27/570550127.db2.gz MHPBZJXNUTXXMS-CXUHLZMHSA-N 0 2 378.366 1.571 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303079 526441849 /nfs/dbraw/zinc/44/18/49/526441849.db2.gz UBTMIXLDSJMPLK-BHQQRDBZSA-N 0 2 383.882 1.851 40 30 GDEBLN C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(C)=O)s2)s1 ZINC000224316038 531029274 /nfs/dbraw/zinc/02/92/74/531029274.db2.gz ODGMOMHEZPJWCI-UHFFFAOYSA-N 0 2 378.486 1.427 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303076 526441578 /nfs/dbraw/zinc/44/15/78/526441578.db2.gz UBTMIXLDSJMPLK-PTTFWAKNSA-N 0 2 383.882 1.851 40 30 GDEBLN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304150 526441682 /nfs/dbraw/zinc/44/16/82/526441682.db2.gz FSSCBOFIXVJFHW-BHQQRDBZSA-N 0 2 383.882 1.851 40 30 GDEBLN C=CCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccccc3)N2N1 ZINC000588226845 570745341 /nfs/dbraw/zinc/74/53/41/570745341.db2.gz CQTGBXGWPWMXMW-SFHVURJKSA-N 0 2 376.441 1.259 40 30 GDEBLN