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(=[NH2+])NOC(=O)C(C)(C)C)cc(C(=[NH2+])NOC(=O)C(C)(C)C)c1 ZINC000004390230 204042819 /nfs/dbraw/zinc/04/28/19/204042819.db2.gz OBPRSMASZKCBNO-UHFFFAOYSA-N 2 2 376.457 2.414 50 30 GEEALP C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC[NH+](CC)CC)C2 ZINC000019795135 519286454 /nfs/dbraw/zinc/28/64/54/519286454.db2.gz YZAFQEKLNYMWSR-SFHVURJKSA-N 2 2 387.572 2.484 50 30 GEEALP C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019839339 518599306 /nfs/dbraw/zinc/59/93/06/518599306.db2.gz QCPHFZJUNQTENZ-HXUWFJFHSA-N 2 2 391.556 2.080 50 30 GEEALP C=C(C)C[N@H+](CC)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019839339 518599314 /nfs/dbraw/zinc/59/93/14/518599314.db2.gz QCPHFZJUNQTENZ-HXUWFJFHSA-N 2 2 391.556 2.080 50 30 GEEALP C=CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000020534156 570283638 /nfs/dbraw/zinc/28/36/38/570283638.db2.gz BFFVYVWFVGBXNE-QGZVFWFLSA-N 2 2 397.523 2.005 50 30 GEEALP N#CCSc1ccccc1NC(=O)C[N@@H+]1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000084506035 571020149 /nfs/dbraw/zinc/02/01/49/571020149.db2.gz VZULDOSHDFQTAB-QGZVFWFLSA-N 2 2 388.537 2.427 50 30 GEEALP N#CCSc1ccccc1NC(=O)C[N@H+]1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000084506035 571020151 /nfs/dbraw/zinc/02/01/51/571020151.db2.gz VZULDOSHDFQTAB-QGZVFWFLSA-N 2 2 388.537 2.427 50 30 GEEALP C[NH+](C)C1(CNC(=O)c2ccc(-c3ccc(C#N)nc3)cc2)CC[NH+](C)CC1 ZINC000426420451 231217725 /nfs/dbraw/zinc/21/77/25/231217725.db2.gz CWLDMWOSJXZJFY-UHFFFAOYSA-N 2 2 377.492 2.376 50 30 GEEALP C=CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H]([NH+]1CCC(C)CC1)C2 ZINC000019113511 206250999 /nfs/dbraw/zinc/25/09/99/206250999.db2.gz CBHKMMYRTDRWBJ-GOSISDBHSA-N 2 2 385.556 2.046 50 30 GEEALP N#CCSc1ccccc1NC(=O)C[N@@H+]1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000084506034 571020091 /nfs/dbraw/zinc/02/00/91/571020091.db2.gz VZULDOSHDFQTAB-KRWDZBQOSA-N 2 2 388.537 2.427 50 30 GEEALP N#CCSc1ccccc1NC(=O)C[N@H+]1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000084506034 571020093 /nfs/dbraw/zinc/02/00/93/571020093.db2.gz VZULDOSHDFQTAB-KRWDZBQOSA-N 2 2 388.537 2.427 50 30 GEEALP C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC[NH+](CC)CC)C2 ZINC000019795134 519286632 /nfs/dbraw/zinc/28/66/32/519286632.db2.gz YZAFQEKLNYMWSR-GOSISDBHSA-N 2 2 387.572 2.484 50 30 GEEALP C=CCn1cc(C[N@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCC4)n3C)C2)c(C)n1 ZINC000072429970 570972004 /nfs/dbraw/zinc/97/20/04/570972004.db2.gz JYBVCXUWPHIXIX-GOSISDBHSA-N 2 2 383.544 2.481 50 30 GEEALP C=CCn1cc(C[N@@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCC4)n3C)C2)c(C)n1 ZINC000072429970 570972006 /nfs/dbraw/zinc/97/20/06/570972006.db2.gz JYBVCXUWPHIXIX-GOSISDBHSA-N 2 2 383.544 2.481 50 30 GEEALP C=CCn1c2cc3c(cc2cc(C[NH2+]CCC[NH+]2CCOCC2)c1=O)CCC3 ZINC000011839460 570234272 /nfs/dbraw/zinc/23/42/72/570234272.db2.gz PLOVLMFUPKLPJQ-UHFFFAOYSA-N 2 2 381.520 2.488 50 30 GEEALP C[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1ccc(C#CCCO)cc1)[NH2+][C@]2(CO)c1ccccc1 ZINC000065492037 571001129 /nfs/dbraw/zinc/00/11/29/571001129.db2.gz ZXWMNGAJPCDWTQ-UEQSERJNSA-N 2 2 376.500 2.130 50 30 GEEALP C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H](c1ccc(C#CCCO)cc1)[NH2+][C@]2(CO)c1ccccc1 ZINC000065492037 571001132 /nfs/dbraw/zinc/00/11/32/571001132.db2.gz ZXWMNGAJPCDWTQ-UEQSERJNSA-N 2 2 376.500 2.130 50 30 GEEALP C=C(C)C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCN(CC)CC2)c(OC)c1 ZINC000020256232 518588955 /nfs/dbraw/zinc/58/89/55/518588955.db2.gz SSMWNEBWAWQRFL-FQEVSTJZSA-N 2 2 391.556 2.080 50 30 GEEALP C=C(C)C[N@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCN(CC)CC2)c(OC)c1 ZINC000020256232 518588958 /nfs/dbraw/zinc/58/89/58/518588958.db2.gz SSMWNEBWAWQRFL-FQEVSTJZSA-N 2 2 391.556 2.080 50 30 GEEALP C[NH+]1CCC([N@@H+]2CCC[C@@H](NC(=O)c3cccc(C#CC(C)(C)O)c3)C2)CC1 ZINC000011760219 523767628 /nfs/dbraw/zinc/76/76/28/523767628.db2.gz QPZIRZOYZIXOON-HXUWFJFHSA-N 2 2 383.536 2.097 50 30 GEEALP C[NH+]1CCC([N@H+]2CCC[C@@H](NC(=O)c3cccc(C#CC(C)(C)O)c3)C2)CC1 ZINC000011760219 523767639 /nfs/dbraw/zinc/76/76/39/523767639.db2.gz QPZIRZOYZIXOON-HXUWFJFHSA-N 2 2 383.536 2.097 50 30 GEEALP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3C#Cc3ccccc3)C[C@H]2O)CC1 ZINC000020601005 570283565 /nfs/dbraw/zinc/28/35/65/570283565.db2.gz UTXQBVRCEDYZMQ-JWQCQUIFSA-N 2 2 389.543 2.269 50 30 GEEALP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccccc3C#Cc3ccccc3)C[C@H]2O)CC1 ZINC000020601005 570283567 /nfs/dbraw/zinc/28/35/67/570283567.db2.gz UTXQBVRCEDYZMQ-JWQCQUIFSA-N 2 2 389.543 2.269 50 30 GEEALP CN(C)c1ccc(C=[NH+]NC(=N)C(=N)N[NH+]=Cc2ccc(N(C)C)cc2)cc1 ZINC000001678867 209337593 /nfs/dbraw/zinc/33/75/93/209337593.db2.gz HOSCYANUUWEQEX-RNIAWFEPSA-N 2 2 378.484 2.111 50 30 GEEALP N#Cc1cccc(C[NH+]2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)c1 ZINC000067847633 211024427 /nfs/dbraw/zinc/02/44/27/211024427.db2.gz CSZOKYZLBKLWJK-OAQYLSRUSA-N 2 2 396.535 2.093 50 30 GEEALP N#Cc1cccc(C[NH+]2CCC([N@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)c1 ZINC000067847633 211024431 /nfs/dbraw/zinc/02/44/31/211024431.db2.gz CSZOKYZLBKLWJK-OAQYLSRUSA-N 2 2 396.535 2.093 50 30 GEEALP N#Cc1ccc(C[NH+]2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cc1 ZINC000067587682 222149059 /nfs/dbraw/zinc/14/90/59/222149059.db2.gz WCKVBACVRABSMZ-NRFANRHFSA-N 2 2 396.535 2.093 50 30 GEEALP N#Cc1ccc(C[NH+]2CCC([N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cc1 ZINC000067587682 222149064 /nfs/dbraw/zinc/14/90/64/222149064.db2.gz WCKVBACVRABSMZ-NRFANRHFSA-N 2 2 396.535 2.093 50 30 GEEALP C=CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2 ZINC000019113513 209172002 /nfs/dbraw/zinc/17/20/02/209172002.db2.gz CBHKMMYRTDRWBJ-SFHVURJKSA-N 2 2 385.556 2.046 50 30 GEEALP C=CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000020534157 570283332 /nfs/dbraw/zinc/28/33/32/570283332.db2.gz BFFVYVWFVGBXNE-KRWDZBQOSA-N 2 2 397.523 2.005 50 30 GEEALP C=CCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2)CC1 ZINC000036340434 120306175 /nfs/dbraw/zinc/30/61/75/120306175.db2.gz GGFQKJLUBJEFOC-NRFANRHFSA-N 2 2 396.535 2.370 50 30 GEEALP OC1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3C#Cc3ccccc3)C[C@H]2O)CC1 ZINC000015071341 570246091 /nfs/dbraw/zinc/24/60/91/570246091.db2.gz HYQLYRNUPFKESE-JWQCQUIFSA-N 2 2 390.527 2.478 50 30 GEEALP OC1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3C#Cc3ccccc3)C[C@H]2O)CC1 ZINC000015071341 570246093 /nfs/dbraw/zinc/24/60/93/570246093.db2.gz HYQLYRNUPFKESE-JWQCQUIFSA-N 2 2 390.527 2.478 50 30 GEEALP Cc1ccc(C[NH+]2CC[C@H](C[N@@H+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593529 533949324 /nfs/dbraw/zinc/94/93/24/533949324.db2.gz FFSRLRQSRLAAAN-GOSISDBHSA-N 2 2 387.553 2.466 50 30 GEEALP Cc1ccc(C[NH+]2CC[C@H](C[N@H+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593529 533949329 /nfs/dbraw/zinc/94/93/29/533949329.db2.gz FFSRLRQSRLAAAN-GOSISDBHSA-N 2 2 387.553 2.466 50 30 GEEALP Cc1ccc(C[N@H+]2CC[C@H](C[NH+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593529 533949336 /nfs/dbraw/zinc/94/93/36/533949336.db2.gz FFSRLRQSRLAAAN-GOSISDBHSA-N 2 2 387.553 2.466 50 30 GEEALP Cc1ccc(C[N@@H+]2CC[C@H](C[NH+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593529 533949347 /nfs/dbraw/zinc/94/93/47/533949347.db2.gz FFSRLRQSRLAAAN-GOSISDBHSA-N 2 2 387.553 2.466 50 30 GEEALP C=C(C)C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c(OC)c1 ZINC000020256229 518592578 /nfs/dbraw/zinc/59/25/78/518592578.db2.gz SSMWNEBWAWQRFL-HXUWFJFHSA-N 2 2 391.556 2.080 50 30 GEEALP C=C(C)C[N@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c(OC)c1 ZINC000020256229 518592583 /nfs/dbraw/zinc/59/25/83/518592583.db2.gz SSMWNEBWAWQRFL-HXUWFJFHSA-N 2 2 391.556 2.080 50 30 GEEALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC#N ZINC000016577820 570928459 /nfs/dbraw/zinc/92/84/59/570928459.db2.gz OSRLDWLCLWCMIS-UHFFFAOYSA-N 2 2 398.301 2.172 50 30 GEEALP C[NH+](C)CCNc1c(C#N)c2c(c3nncn31)C[N@H+](Cc1ccccc1)CC2 ZINC000012321575 221181128 /nfs/dbraw/zinc/18/11/28/221181128.db2.gz IGUYCXZWRXFIQT-UHFFFAOYSA-N 2 2 375.480 2.133 50 30 GEEALP C[NH+](C)CCNc1c(C#N)c2c(c3nncn31)C[N@@H+](Cc1ccccc1)CC2 ZINC000012321575 221181131 /nfs/dbraw/zinc/18/11/31/221181131.db2.gz IGUYCXZWRXFIQT-UHFFFAOYSA-N 2 2 375.480 2.133 50 30 GEEALP Cc1ccc(C[NH+]2CC[C@@H](C[N@@H+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593530 533940931 /nfs/dbraw/zinc/94/09/31/533940931.db2.gz FFSRLRQSRLAAAN-SFHVURJKSA-N 2 2 387.553 2.466 50 30 GEEALP Cc1ccc(C[NH+]2CC[C@@H](C[N@H+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593530 533940939 /nfs/dbraw/zinc/94/09/39/533940939.db2.gz FFSRLRQSRLAAAN-SFHVURJKSA-N 2 2 387.553 2.466 50 30 GEEALP Cc1ccc(C[N@H+]2CC[C@@H](C[NH+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593530 533940942 /nfs/dbraw/zinc/94/09/42/533940942.db2.gz FFSRLRQSRLAAAN-SFHVURJKSA-N 2 2 387.553 2.466 50 30 GEEALP Cc1ccc(C[N@@H+]2CC[C@@H](C[NH+](C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593530 533940946 /nfs/dbraw/zinc/94/09/46/533940946.db2.gz FFSRLRQSRLAAAN-SFHVURJKSA-N 2 2 387.553 2.466 50 30 GEEALP C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019839337 518599744 /nfs/dbraw/zinc/59/97/44/518599744.db2.gz QCPHFZJUNQTENZ-FQEVSTJZSA-N 2 2 391.556 2.080 50 30 GEEALP C=C(C)C[N@H+](CC)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019839337 518599750 /nfs/dbraw/zinc/59/97/50/518599750.db2.gz QCPHFZJUNQTENZ-FQEVSTJZSA-N 2 2 391.556 2.080 50 30 GEEALP N#Cc1cccc(C[NH+]2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)c1 ZINC000067847632 222163493 /nfs/dbraw/zinc/16/34/93/222163493.db2.gz CSZOKYZLBKLWJK-NRFANRHFSA-N 2 2 396.535 2.093 50 30 GEEALP N#Cc1cccc(C[NH+]2CCC([N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)c1 ZINC000067847632 222163497 /nfs/dbraw/zinc/16/34/97/222163497.db2.gz CSZOKYZLBKLWJK-NRFANRHFSA-N 2 2 396.535 2.093 50 30 GEEALP C=CCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2)CC1 ZINC000036340435 518995978 /nfs/dbraw/zinc/99/59/78/518995978.db2.gz GGFQKJLUBJEFOC-OAQYLSRUSA-N 2 2 396.535 2.370 50 30 GEEALP C[NH+]1CCC([N@@H+]2CCC[C@H](NC(=O)c3cccc(C#CC(C)(C)O)c3)C2)CC1 ZINC000011760226 523770210 /nfs/dbraw/zinc/77/02/10/523770210.db2.gz QPZIRZOYZIXOON-FQEVSTJZSA-N 2 2 383.536 2.097 50 30 GEEALP C[NH+]1CCC([N@H+]2CCC[C@H](NC(=O)c3cccc(C#CC(C)(C)O)c3)C2)CC1 ZINC000011760226 523770215 /nfs/dbraw/zinc/77/02/15/523770215.db2.gz QPZIRZOYZIXOON-FQEVSTJZSA-N 2 2 383.536 2.097 50 30 GEEALP C#CC[NH+]1CCN(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CC1 ZINC000072309044 570529772 /nfs/dbraw/zinc/52/97/72/570529772.db2.gz OAQHTWYFFZLHKU-UHFFFAOYSA-N 2 2 382.533 2.253 50 30 GEEALP C=CCn1cc(C[N@H+]2CCC[C@H](c3nnc(C[NH+]4CCCC4)n3C)C2)c(C)n1 ZINC000072429968 570972019 /nfs/dbraw/zinc/97/20/19/570972019.db2.gz JYBVCXUWPHIXIX-SFHVURJKSA-N 2 2 383.544 2.481 50 30 GEEALP C=CCn1cc(C[N@@H+]2CCC[C@H](c3nnc(C[NH+]4CCCC4)n3C)C2)c(C)n1 ZINC000072429968 570972020 /nfs/dbraw/zinc/97/20/20/570972020.db2.gz JYBVCXUWPHIXIX-SFHVURJKSA-N 2 2 383.544 2.481 50 30 GEEALP