smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)[nH+]c(N2NC3=C(C(=O)CCC3)[C@H]2c2ccccc2)n1 ZINC000008558890 291876950 /nfs/dbraw/zinc/87/69/50/291876950.db2.gz BQMKCKCLYYILBN-GOSISDBHSA-N 1 2 320.396 3.166 40 30 DGEBLO N#Cc1ccccc1Nc1cc(C2CC2)[nH+]c(NC2CCCC2)n1 ZINC000329004812 434340317 /nfs/dbraw/zinc/34/03/17/434340317.db2.gz KUDUHZUJAKJVFB-UHFFFAOYSA-N 1 2 319.412 3.168 40 30 DGEBLO CC[C@@H](C)Nc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000329017436 529357580 /nfs/dbraw/zinc/35/75/80/529357580.db2.gz NMAMCMGNOINCKN-GFCCVEGCSA-N 1 2 307.401 3.023 40 30 DGEBLO O/N=C1/[C@H]([NH+]2CCN(c3ccccc3Cl)CC2)[C@@H]2CC[C@H]1C2 ZINC000005799723 431311928 /nfs/dbraw/zinc/31/19/28/431311928.db2.gz DVNIJBYEEQFPIB-KLKZIWFGSA-N 1 2 319.836 3.091 40 30 DGEBLO Cc1ccc(C)c(N2CC[NH+](Cc3ccccc3C#N)CC2)c1 ZINC000057711345 431992663 /nfs/dbraw/zinc/99/26/63/431992663.db2.gz QCTSBCRAIZMQKH-UHFFFAOYSA-N 1 2 305.425 3.497 40 30 DGEBLO C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=[NH+]/NC(N)=S)cc21 ZINC000208248701 432638417 /nfs/dbraw/zinc/63/84/17/432638417.db2.gz NISAFVYNDNTGOW-SEYNJHBTSA-N 1 2 324.881 3.229 40 30 DGEBLO CN(CCO)c1ccc(C=[NH+]Nc2ccc3ccccc3n2)cc1 ZINC000020986247 182257304 /nfs/dbraw/zinc/25/73/04/182257304.db2.gz XJLOUVRQVSMTOU-XSFVSMFZSA-N 1 2 320.396 3.109 40 30 DGEBLO CC[C@H](C)Nc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000329002185 434341716 /nfs/dbraw/zinc/34/17/16/434341716.db2.gz KGJDEZFNENXHAN-LBPRGKRZSA-N 1 2 307.401 3.023 40 30 DGEBLO Cc1cc(C)c2cc(C#N)c(NCCCn3cc[nH+]c3)nc2c1 ZINC000035316196 431831375 /nfs/dbraw/zinc/83/13/75/431831375.db2.gz DUAKLWLEVRBXHN-UHFFFAOYSA-N 1 2 305.385 3.422 40 30 DGEBLO C(#CC[NH+]1CCOCC1)C=C(c1ccccc1)c1ccccc1 ZINC000096194474 431941270 /nfs/dbraw/zinc/94/12/70/431941270.db2.gz CPJYRNYDGNTOPW-UHFFFAOYSA-N 1 2 303.405 3.454 40 30 DGEBLO Cc1ccc(NC2=N[C@H](C)[NH+]=C(Nc3ccc(C)cc3)N2)cc1 ZINC000030874456 431746107 /nfs/dbraw/zinc/74/61/07/431746107.db2.gz AMAIFCHSNBXUQW-UHFFFAOYSA-N 1 2 307.401 3.298 40 30 DGEBLO Cc1ccc(NC2=N[C@@H](C)[NH+]=C(Nc3ccc(C)cc3)N2)cc1 ZINC000030874456 431746113 /nfs/dbraw/zinc/74/61/13/431746113.db2.gz AMAIFCHSNBXUQW-UHFFFAOYSA-N 1 2 307.401 3.298 40 30 DGEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 ZINC000225864211 432701018 /nfs/dbraw/zinc/70/10/18/432701018.db2.gz FIUBBYPBMHHSQK-UHFFFAOYSA-N 1 2 302.809 3.490 40 30 DGEBLO C[C@H](OCC#CC[NH+]1CCOCC1)n1cccc1-c1ccccc1 ZINC000020477475 525899499 /nfs/dbraw/zinc/89/94/99/525899499.db2.gz GDLQSXUQBJDQFJ-SFHVURJKSA-N 1 2 324.424 3.026 40 30 DGEBLO Cc1ccc(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)cc1C ZINC000225885746 432701910 /nfs/dbraw/zinc/70/19/10/432701910.db2.gz UJAPVAFWWWHYPJ-UHFFFAOYSA-N 1 2 321.384 3.133 40 30 DGEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)cc2)nc1 ZINC000032192934 275035773 /nfs/dbraw/zinc/03/57/73/275035773.db2.gz BLXOUVMAPOOTRC-WQRHYEAKSA-N 1 2 311.345 3.036 40 30 DGEBLO C=CCOCc1ncn2c1C[N@H+](Cc1ccc(F)cc1)CCC2 ZINC000096058996 431936461 /nfs/dbraw/zinc/93/64/61/431936461.db2.gz CJQFUIMGHBEQEL-UHFFFAOYSA-N 1 2 315.392 3.131 40 30 DGEBLO C=CCOCc1ncn2c1C[N@@H+](Cc1ccc(F)cc1)CCC2 ZINC000096058996 431936463 /nfs/dbraw/zinc/93/64/63/431936463.db2.gz CJQFUIMGHBEQEL-UHFFFAOYSA-N 1 2 315.392 3.131 40 30 DGEBLO Cc1c(Cl)cccc1NC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225236746 432687939 /nfs/dbraw/zinc/68/79/39/432687939.db2.gz NPPQAJDGOZTOPO-UHFFFAOYSA-N 1 2 305.725 3.010 40 30 DGEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)o1 ZINC000408913422 434594918 /nfs/dbraw/zinc/59/49/18/434594918.db2.gz UIWNTBOBXUCMBJ-WJDWOHSUSA-N 1 2 302.334 3.480 40 30 DGEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1ccsc1)C2 ZINC000096189356 431941343 /nfs/dbraw/zinc/94/13/43/431941343.db2.gz PRWMGBIMFVAKGC-UHFFFAOYSA-N 1 2 300.427 3.404 40 30 DGEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccsc1)C2 ZINC000096189356 431941345 /nfs/dbraw/zinc/94/13/45/431941345.db2.gz PRWMGBIMFVAKGC-UHFFFAOYSA-N 1 2 300.427 3.404 40 30 DGEBLO Cc1[nH]n(-c2ccccc2)c(=O)c1C=[NH+]N(C)c1ccccc1 ZINC000096900805 185390616 /nfs/dbraw/zinc/39/06/16/185390616.db2.gz KLUSYUDNDRLVCA-CPNJWEJPSA-N 1 2 306.369 3.357 40 30 DGEBLO CC(C)(C)[NH+]=C(CCN1CCOCC1)Nc1ccccc1Cl ZINC000017123059 182076567 /nfs/dbraw/zinc/07/65/67/182076567.db2.gz JRHSBKMUVWBKFD-UHFFFAOYSA-N 1 2 323.868 3.480 40 30 DGEBLO N#Cc1ccc(/C=N/CCC/[NH+]=C/c2ccc(C#N)cc2)cc1 ZINC000017782041 431614772 /nfs/dbraw/zinc/61/47/72/431614772.db2.gz AESLCGLNVYNPFQ-HOFJZWJUSA-N 1 2 300.365 3.358 40 30 DGEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096059282 431936188 /nfs/dbraw/zinc/93/61/88/431936188.db2.gz MABGVRPHFIDBBS-UHFFFAOYSA-N 1 2 312.388 3.482 40 30 DGEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000096059282 431936190 /nfs/dbraw/zinc/93/61/90/431936190.db2.gz MABGVRPHFIDBBS-UHFFFAOYSA-N 1 2 312.388 3.482 40 30 DGEBLO COc1ccc2nc(NC(=[NH2+])Nc3ccc(C)cc3)nc(C)c2c1 ZINC000059383099 431999288 /nfs/dbraw/zinc/99/92/88/431999288.db2.gz MIXINERJPWJXCC-UHFFFAOYSA-N 1 2 321.384 3.314 40 30 DGEBLO Cc1ccc(Sc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)cc1 ZINC000225888382 432702695 /nfs/dbraw/zinc/70/26/95/432702695.db2.gz GHXJZFDUSQHMOV-UHFFFAOYSA-N 1 2 323.425 3.183 40 30 DGEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000005139425 181208432 /nfs/dbraw/zinc/20/84/32/181208432.db2.gz LCYPBPWKIODAKD-WOJGMQOQSA-N 1 2 313.361 3.282 40 30 DGEBLO O/N=C1\CCC=CCC[C@@H]1[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022871591 182338761 /nfs/dbraw/zinc/33/87/61/182338761.db2.gz DYVQGZRGSKMNHV-DLAVLIAZSA-N 1 2 313.445 3.133 40 30 DGEBLO Cc1ccc(/[NH+]=C(\N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1 ZINC000101638537 431987322 /nfs/dbraw/zinc/98/73/22/431987322.db2.gz MIEQYRLSWSKJEB-FOCLMDBBSA-N 1 2 310.382 3.169 40 30 DGEBLO O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000005799725 431312554 /nfs/dbraw/zinc/31/25/54/431312554.db2.gz DVNIJBYEEQFPIB-HGJHFYAPSA-N 1 2 319.836 3.091 40 30 DGEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccccc1Cl ZINC000225864186 432700412 /nfs/dbraw/zinc/70/04/12/432700412.db2.gz ZQBWIHPFCSSCAW-UHFFFAOYSA-N 1 2 302.809 3.490 40 30 DGEBLO CC[C@H](C)Nc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000329017438 434343389 /nfs/dbraw/zinc/34/33/89/434343389.db2.gz NMAMCMGNOINCKN-LBPRGKRZSA-N 1 2 307.401 3.023 40 30 DGEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2)n1 ZINC000008558895 301263572 /nfs/dbraw/zinc/26/35/72/301263572.db2.gz BQMKCKCLYYILBN-SFHVURJKSA-N 1 2 320.396 3.166 40 30 DGEBLO CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=[NH+]/NC(N)=S)cc21 ZINC000208466525 546258860 /nfs/dbraw/zinc/25/88/60/546258860.db2.gz DSMQPVDMXAAMTN-QGMBQPNBSA-N 1 2 322.865 3.139 40 30 DGEBLO CC(C)(C)NC1=NC(=O)N(Cc2ccccc2)[C@H]1[NH2+]C(C)(C)C ZINC000022608773 182327888 /nfs/dbraw/zinc/32/78/88/182327888.db2.gz ZDSPMDOJRXEZKJ-OAHLLOKOSA-N 1 2 316.449 3.123 40 30 DGEBLO CCC1N=NC(=S)N1[NH+]=Cc1ccc(N2CCCCC2)cc1 ZINC000006407000 134474939 /nfs/dbraw/zinc/47/49/39/134474939.db2.gz AKGRRCAUHMBZRP-SFQUDFHCSA-N 1 2 315.446 3.002 40 30 DGEBLO Cc1ccc(/[NH+]=C(/N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1 ZINC000013136672 431547623 /nfs/dbraw/zinc/54/76/23/431547623.db2.gz MIEQYRLSWSKJEB-NXVVXOECSA-N 1 2 310.382 3.169 40 30 DGEBLO C=CCNc1ncc(-c2[nH]cc[nH+]2)c(-c2ccc(OC)cc2)n1 ZINC000012221394 431497739 /nfs/dbraw/zinc/49/77/39/431497739.db2.gz RZHVIHKDQHIKSI-UHFFFAOYSA-N 1 2 307.357 3.140 40 30 DGEBLO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)Nc1cccc2ccccc21 ZINC000225236854 432687755 /nfs/dbraw/zinc/68/77/55/432687755.db2.gz NCHCKBQYRALHBL-UHFFFAOYSA-N 1 2 307.313 3.201 40 30 DGEBLO C[C@@H](OCC#CC[NH+]1CCOCC1)n1cccc1-c1ccccc1 ZINC000020477472 525900602 /nfs/dbraw/zinc/90/06/02/525900602.db2.gz GDLQSXUQBJDQFJ-GOSISDBHSA-N 1 2 324.424 3.026 40 30 DGEBLO O/N=C1\CCC=CCC[C@H]1[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023468968 527589427 /nfs/dbraw/zinc/58/94/27/527589427.db2.gz DYVQGZRGSKMNHV-ABHNZLJDSA-N 1 2 313.445 3.133 40 30 DGEBLO CCNc1nc(Nc2ccccc2C#N)cc(-c2ccccc2)[nH+]1 ZINC000328982473 434336792 /nfs/dbraw/zinc/33/67/92/434336792.db2.gz HAPASGMAANQXPY-UHFFFAOYSA-N 1 2 315.380 3.034 40 30 DGEBLO C[C@@H]1CN=C(Nc2ccccc2NC2=[NH+]C[C@@H](C)S2)S1 ZINC000005530259 181253780 /nfs/dbraw/zinc/25/37/80/181253780.db2.gz UHGYHTYYXRURLK-NXEZZACHSA-N 1 2 306.460 3.111 40 30 DGEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000031342694 431758390 /nfs/dbraw/zinc/75/83/90/431758390.db2.gz LCYPBPWKIODAKD-WQRHYEAKSA-N 1 2 313.361 3.282 40 30 DGEBLO Clc1ccccc1C[NH+]1CCN(/N=C\c2ccccc2)CC1 ZINC000031841310 526986698 /nfs/dbraw/zinc/98/66/98/526986698.db2.gz PEVBCLNZSODYJG-ZHZULCJRSA-N 1 2 313.832 3.492 40 30 DGEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1cccc(C#N)c1)C2 ZINC000253374412 186301585 /nfs/dbraw/zinc/30/15/85/186301585.db2.gz MGJXEUKNNIJDMB-UHFFFAOYSA-N 1 2 319.408 3.214 40 30 DGEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000253374412 186301586 /nfs/dbraw/zinc/30/15/86/186301586.db2.gz MGJXEUKNNIJDMB-UHFFFAOYSA-N 1 2 319.408 3.214 40 30 DGEBLO C[C@H]1CN=C(Nc2ccccc2NC2=[NH+]C[C@H](C)S2)S1 ZINC000005534148 181254696 /nfs/dbraw/zinc/25/46/96/181254696.db2.gz UHGYHTYYXRURLK-UWVGGRQHSA-N 1 2 306.460 3.111 40 30 DGEBLO CC[C@@H](C)Nc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000329002179 257231292 /nfs/dbraw/zinc/23/12/92/257231292.db2.gz KGJDEZFNENXHAN-GFCCVEGCSA-N 1 2 307.401 3.023 40 30 DGEBLO Cc1ccc(C)c(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)c1 ZINC000225885135 432701676 /nfs/dbraw/zinc/70/16/76/432701676.db2.gz CRIIPRWJUIPAHS-UHFFFAOYSA-N 1 2 321.384 3.133 40 30 DGEBLO CC(C)(C)NC1=NC(=O)N(Cc2ccccc2)[C@@H]1[NH2+]C(C)(C)C ZINC000022608777 182327823 /nfs/dbraw/zinc/32/78/23/182327823.db2.gz ZDSPMDOJRXEZKJ-HNNXBMFYSA-N 1 2 316.449 3.123 40 30 DGEBLO CN(CCC#N)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005586517 257231587 /nfs/dbraw/zinc/23/15/87/257231587.db2.gz SUGAFTFTHYNPMS-CPNJWEJPSA-N 1 2 323.356 3.391 40 30 DGEBLO Cc1nc(NC(C)C)nc2c1C[N@H+](Cc1cccc(C#N)c1)CC2 ZINC000096253907 431943402 /nfs/dbraw/zinc/94/34/02/431943402.db2.gz KHQDNSFZOSVLHW-UHFFFAOYSA-N 1 2 321.428 3.035 40 30 DGEBLO Cc1nc(NC(C)C)nc2c1C[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000096253907 431943405 /nfs/dbraw/zinc/94/34/05/431943405.db2.gz KHQDNSFZOSVLHW-UHFFFAOYSA-N 1 2 321.428 3.035 40 30 DGEBLO CN(C)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(F)cc2)cc1 ZINC000038204259 545674960 /nfs/dbraw/zinc/67/49/60/545674960.db2.gz XNSVKXZUVDXPAA-WQRHYEAKSA-N 1 2 316.405 3.212 40 30 DGEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)o2)cc1 ZINC000059138174 431997642 /nfs/dbraw/zinc/99/76/42/431997642.db2.gz UFHVHIMIGSOFSL-LFIBNONCSA-N 1 2 300.318 3.234 40 30 DGEBLO N#Cc1ccc(/C=N\CCC/[NH+]=C\c2ccc(C#N)cc2)cc1 ZINC000104055114 432013790 /nfs/dbraw/zinc/01/37/90/432013790.db2.gz AESLCGLNVYNPFQ-VMTNTFKOSA-N 1 2 300.365 3.358 40 30 DGEBLO CN(CC[N@H+](C)C1(C#N)CCCCC1)C1(C#N)CCCCC1 ZINC000255187809 432408921 /nfs/dbraw/zinc/40/89/21/432408921.db2.gz GWRLBPNGBGMTSZ-UHFFFAOYSA-N 1 2 302.466 3.303 40 30 DGEBLO CN(CC[N@@H+](C)C1(C#N)CCCCC1)C1(C#N)CCCCC1 ZINC000255187809 432408923 /nfs/dbraw/zinc/40/89/23/432408923.db2.gz GWRLBPNGBGMTSZ-UHFFFAOYSA-N 1 2 302.466 3.303 40 30 DGEBLO Cc1cc(Cl)ccc1NC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225236794 432688513 /nfs/dbraw/zinc/68/85/13/432688513.db2.gz WYFKIVWCSQXCJM-UHFFFAOYSA-N 1 2 305.725 3.010 40 30 DGEBLO CCN1C(=O)CS/C1=[NH+]/c1ccc(N2CCCCC2)cc1 ZINC000096447796 285172309 /nfs/dbraw/zinc/17/23/09/285172309.db2.gz NNCNLIOTGDOHPA-WUKNDPDISA-N 1 2 303.431 3.260 40 30 DGEBLO C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=[NH+]/NC(N)=S)cc21 ZINC000208248735 432637885 /nfs/dbraw/zinc/63/78/85/432637885.db2.gz NISAFVYNDNTGOW-ZBPACCJBSA-N 1 2 324.881 3.229 40 30 DGEBLO CCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)[nH+]1 ZINC000329058946 434349136 /nfs/dbraw/zinc/34/91/36/434349136.db2.gz WDUSIKZUAXZXHU-UHFFFAOYSA-N 1 2 315.380 3.034 40 30 DGEBLO N#Cc1cccc(Nc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)c1 ZINC000329070045 434353489 /nfs/dbraw/zinc/35/34/89/434353489.db2.gz ZDPKCCGOKHFDGW-UHFFFAOYSA-N 1 2 319.412 3.168 40 30 DGEBLO