smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(c2nnc(-n3cccc3C[NH+]3CCN(c4ccccn4)CC3)s2)CC1 ZINC000021880885 521701683 /nfs/dbraw/zinc/70/16/83/521701683.db2.gz ZVWWLVQOYRZBHF-UHFFFAOYSA-N 2 2 438.605 2.188 10 0 IEAELP COc1cc(C[N@H+](Cc2nccn2C)C(C)C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012444508 522361536 /nfs/dbraw/zinc/36/15/36/522361536.db2.gz FDGAWMKFFNYFNC-OAQYLSRUSA-N 2 2 446.592 2.036 10 0 IEAELP COc1cc(C[N@@H+](Cc2nccn2C)C(C)C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012444508 522361552 /nfs/dbraw/zinc/36/15/52/522361552.db2.gz FDGAWMKFFNYFNC-OAQYLSRUSA-N 2 2 446.592 2.036 10 0 IEAELP COc1ccc(C[N@H+](C)Cc2ccc(F)cc2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022919989 557047008 /nfs/dbraw/zinc/04/70/08/557047008.db2.gz CFRSGMLFOVFGBR-JOCHJYFZSA-N 2 2 431.552 2.453 10 0 IEAELP COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022919989 557047009 /nfs/dbraw/zinc/04/70/09/557047009.db2.gz CFRSGMLFOVFGBR-JOCHJYFZSA-N 2 2 431.552 2.453 10 0 IEAELP COc1cc(C[N@H+](Cc2nccn2C)C(C)C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012444505 522362520 /nfs/dbraw/zinc/36/25/20/522362520.db2.gz FDGAWMKFFNYFNC-NRFANRHFSA-N 2 2 446.592 2.036 10 0 IEAELP COc1cc(C[N@@H+](Cc2nccn2C)C(C)C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012444505 522362526 /nfs/dbraw/zinc/36/25/26/522362526.db2.gz FDGAWMKFFNYFNC-NRFANRHFSA-N 2 2 446.592 2.036 10 0 IEAELP CN(CC[N@@H+]1CCc2ccccc2C1)C(=O)C[C@H]1C(=O)NCC[NH+]1C/C=C/c1ccccc1 ZINC000012430752 522839164 /nfs/dbraw/zinc/83/91/64/522839164.db2.gz GXSCVWDRIRELCN-HJKZNEBBSA-N 2 2 446.595 2.407 10 0 IEAELP CN(CC[N@H+]1CCc2ccccc2C1)C(=O)C[C@H]1C(=O)NCC[NH+]1C/C=C/c1ccccc1 ZINC000012430752 522839173 /nfs/dbraw/zinc/83/91/73/522839173.db2.gz GXSCVWDRIRELCN-HJKZNEBBSA-N 2 2 446.595 2.407 10 0 IEAELP CN(CC[NH+]1CCc2ccccc2C1)C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000012430752 522839177 /nfs/dbraw/zinc/83/91/77/522839177.db2.gz GXSCVWDRIRELCN-HJKZNEBBSA-N 2 2 446.595 2.407 10 0 IEAELP CN(CC[NH+]1CCc2ccccc2C1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000012430752 522839183 /nfs/dbraw/zinc/83/91/83/522839183.db2.gz GXSCVWDRIRELCN-HJKZNEBBSA-N 2 2 446.595 2.407 10 0 IEAELP O=C(OCc1ccccc1)N1CC[NH2+]CCN(C(=O)OCc2ccccc2)CC[NH2+]CC1 ZINC000005923313 562945408 /nfs/dbraw/zinc/94/54/08/562945408.db2.gz XLXMYMNBHSMTEB-UHFFFAOYSA-N 2 2 440.544 2.457 10 0 IEAELP CN(CC[N@@H+]1CCc2ccccc2C1)C(=O)C[C@@H]1C(=O)NCC[NH+]1C/C=C/c1ccccc1 ZINC000012430753 522839366 /nfs/dbraw/zinc/83/93/66/522839366.db2.gz GXSCVWDRIRELCN-CZNRWDAFSA-N 2 2 446.595 2.407 10 0 IEAELP CN(CC[N@H+]1CCc2ccccc2C1)C(=O)C[C@@H]1C(=O)NCC[NH+]1C/C=C/c1ccccc1 ZINC000012430753 522839373 /nfs/dbraw/zinc/83/93/73/522839373.db2.gz GXSCVWDRIRELCN-CZNRWDAFSA-N 2 2 446.595 2.407 10 0 IEAELP CN(CC[NH+]1CCc2ccccc2C1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000012430753 522839377 /nfs/dbraw/zinc/83/93/77/522839377.db2.gz GXSCVWDRIRELCN-CZNRWDAFSA-N 2 2 446.595 2.407 10 0 IEAELP CN(CC[NH+]1CCc2ccccc2C1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000012430753 522839385 /nfs/dbraw/zinc/83/93/85/522839385.db2.gz GXSCVWDRIRELCN-CZNRWDAFSA-N 2 2 446.595 2.407 10 0 IEAELP OC[C@H]1CC[C@@H]([NH2+]C2(Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)COC2)CC1 ZINC000252506129 560041032 /nfs/dbraw/zinc/04/10/32/560041032.db2.gz QJPDJZLYYUVIMK-OYRHEFFESA-N 2 2 440.588 2.449 10 0 biogenic IEAELP CN(C[C@H]1COCCO1)C(=O)c1cccc(OC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1 ZINC000019791271 569329262 /nfs/dbraw/zinc/32/92/62/569329262.db2.gz WCNAILMBDUFBEM-QHCPKHFHSA-N 2 2 431.577 2.111 10 0 IEAELP Cc1c[nH]c(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)[nH+]1 ZINC000012446298 526000166 /nfs/dbraw/zinc/00/01/66/526000166.db2.gz NFBMBDHBEYVPMQ-HSZRJFAPSA-N 2 2 445.567 2.399 10 0 IEAELP Cc1c[nH]c(CCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)[nH+]1 ZINC000012446298 526000178 /nfs/dbraw/zinc/00/01/78/526000178.db2.gz NFBMBDHBEYVPMQ-HSZRJFAPSA-N 2 2 445.567 2.399 10 0 IEAELP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)NCC[NH+]1CCOCC1 ZINC000015673279 560230635 /nfs/dbraw/zinc/23/06/35/560230635.db2.gz RPKGHFSLSTXNNC-OALUTQOASA-N 2 2 430.524 2.087 10 0 biogenic IEAELP CCc1ccc(C[N@H+](C)Cc2ccc(OC)cc2OC[C@@H](O)CN2CC[NH+](C)CC2)nc1 ZINC000019953309 569332334 /nfs/dbraw/zinc/33/23/34/569332334.db2.gz KAQFDVAMLIXYJD-QHCPKHFHSA-N 2 2 442.604 2.272 10 0 IEAELP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)cc2OC[C@@H](O)CN2CC[NH+](C)CC2)nc1 ZINC000019953309 569332335 /nfs/dbraw/zinc/33/23/35/569332335.db2.gz KAQFDVAMLIXYJD-QHCPKHFHSA-N 2 2 442.604 2.272 10 0 IEAELP CCc1ccc(C[N@H+](C)Cc2ccc(OC)cc2OC[C@@H](O)C[NH+]2CCN(C)CC2)nc1 ZINC000019953309 569332336 /nfs/dbraw/zinc/33/23/36/569332336.db2.gz KAQFDVAMLIXYJD-QHCPKHFHSA-N 2 2 442.604 2.272 10 0 IEAELP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)cc2OC[C@@H](O)C[NH+]2CCN(C)CC2)nc1 ZINC000019953309 569332337 /nfs/dbraw/zinc/33/23/37/569332337.db2.gz KAQFDVAMLIXYJD-QHCPKHFHSA-N 2 2 442.604 2.272 10 0 IEAELP Cc1c[nH]c(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)[nH+]1 ZINC000012446295 525999981 /nfs/dbraw/zinc/99/99/81/525999981.db2.gz NFBMBDHBEYVPMQ-QHCPKHFHSA-N 2 2 445.567 2.399 10 0 IEAELP Cc1c[nH]c(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)[nH+]1 ZINC000012446295 525999990 /nfs/dbraw/zinc/99/99/90/525999990.db2.gz NFBMBDHBEYVPMQ-QHCPKHFHSA-N 2 2 445.567 2.399 10 0 IEAELP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccnc2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014744881 556440315 /nfs/dbraw/zinc/44/03/15/556440315.db2.gz WWJJFBXYQFCIOL-VQTJNVASSA-N 2 2 435.528 2.386 10 0 IEAELP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccnc2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014744881 556440318 /nfs/dbraw/zinc/44/03/18/556440318.db2.gz WWJJFBXYQFCIOL-VQTJNVASSA-N 2 2 435.528 2.386 10 0 IEAELP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccnc2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014744881 556440321 /nfs/dbraw/zinc/44/03/21/556440321.db2.gz WWJJFBXYQFCIOL-VQTJNVASSA-N 2 2 435.528 2.386 10 0 IEAELP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccnc2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014744881 556440325 /nfs/dbraw/zinc/44/03/25/556440325.db2.gz WWJJFBXYQFCIOL-VQTJNVASSA-N 2 2 435.528 2.386 10 0 IEAELP COc1ccc(C[N@H+](C)Cc2ccc(F)cc2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022919981 557046907 /nfs/dbraw/zinc/04/69/07/557046907.db2.gz CFRSGMLFOVFGBR-QFIPXVFZSA-N 2 2 431.552 2.453 10 0 IEAELP COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022919981 557046912 /nfs/dbraw/zinc/04/69/12/557046912.db2.gz CFRSGMLFOVFGBR-QFIPXVFZSA-N 2 2 431.552 2.453 10 0 IEAELP CN(C[C@@H]1COCCO1)C(=O)c1cccc(OC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1 ZINC000019791270 569329226 /nfs/dbraw/zinc/32/92/26/569329226.db2.gz WCNAILMBDUFBEM-HSZRJFAPSA-N 2 2 431.577 2.111 10 0 IEAELP CCc1ccc(C[N@H+](C)Cc2ccc(OC)cc2OC[C@H](O)CN2CC[NH+](C)CC2)nc1 ZINC000019953314 569332358 /nfs/dbraw/zinc/33/23/58/569332358.db2.gz KAQFDVAMLIXYJD-HSZRJFAPSA-N 2 2 442.604 2.272 10 0 IEAELP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)cc2OC[C@H](O)CN2CC[NH+](C)CC2)nc1 ZINC000019953314 569332359 /nfs/dbraw/zinc/33/23/59/569332359.db2.gz KAQFDVAMLIXYJD-HSZRJFAPSA-N 2 2 442.604 2.272 10 0 IEAELP CCc1ccc(C[N@H+](C)Cc2ccc(OC)cc2OC[C@H](O)C[NH+]2CCN(C)CC2)nc1 ZINC000019953314 569332360 /nfs/dbraw/zinc/33/23/60/569332360.db2.gz KAQFDVAMLIXYJD-HSZRJFAPSA-N 2 2 442.604 2.272 10 0 IEAELP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)cc2OC[C@H](O)C[NH+]2CCN(C)CC2)nc1 ZINC000019953314 569332361 /nfs/dbraw/zinc/33/23/61/569332361.db2.gz KAQFDVAMLIXYJD-HSZRJFAPSA-N 2 2 442.604 2.272 10 0 IEAELP COc1c(C)c[nH+]c(CN2CC(=O)N(CC[NH+]3CCCC3)c3c(Cl)nc(N)nc32)c1C ZINC000043009657 563116342 /nfs/dbraw/zinc/11/63/42/563116342.db2.gz WEMJPGUSIFGFEO-UHFFFAOYSA-N 2 2 445.955 2.182 10 0 IEAELP