smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2C3=O)CCOCC1 ZINC000026580300 561805711 /nfs/dbraw/zinc/80/57/11/561805711.db2.gz QLUOZHWNXGCLJM-UHFFFAOYSA-P 2 2 550.656 2.073 1 10 KECFLP COc1cc2c3c(n(CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+])c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000027649789 561876423 /nfs/dbraw/zinc/87/64/23/561876423.db2.gz QUJZLISDHBTLIW-UHFFFAOYSA-N 4 2 579.698 2.247 1 10 KECFLP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)NCCCCCCCC(=O)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000028713327 561953857 /nfs/dbraw/zinc/95/38/57/561953857.db2.gz PLTOKUBFWONQPI-QFIPXVFZSA-N 3 2 548.692 2.490 1 10 KECFLP NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)NCCCCCCCC(=O)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000028713328 561953875 /nfs/dbraw/zinc/95/38/75/561953875.db2.gz PLTOKUBFWONQPI-JOCHJYFZSA-N 3 2 548.692 2.490 1 10 KECFLP COc1nc2ccccc2nc1C(=O)Nc1cc(C[NH+]2CCN(C)CC2)c(O)c(N2CC[NH+](C)CC2)c1 ZINC000040564062 562077739 /nfs/dbraw/zinc/07/77/39/562077739.db2.gz ZEWUDSSWZMROHJ-UHFFFAOYSA-N 2 2 505.623 2.096 1 10 KECFLP COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CC[NH+](C)CC2)c(O)c(N2CC[NH+](C)CC2)c1 ZINC000040564062 562077738 /nfs/dbraw/zinc/07/77/38/562077738.db2.gz ZEWUDSSWZMROHJ-UHFFFAOYSA-N 2 2 505.623 2.096 1 10 KECFLP CCOc1nc2ccccc2nc1C(=O)Nc1cc(C[NH+]2CCN(C)CC2)c(O)c(N2CC[NH+](C)CC2)c1 ZINC000040564264 562077744 /nfs/dbraw/zinc/07/77/44/562077744.db2.gz DJGDNWAUKYDDPL-UHFFFAOYSA-N 2 2 519.650 2.486 1 10 KECFLP CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CC[NH+](C)CC2)c(O)c(N2CC[NH+](C)CC2)c1 ZINC000040564264 562077743 /nfs/dbraw/zinc/07/77/43/562077743.db2.gz DJGDNWAUKYDDPL-UHFFFAOYSA-N 2 2 519.650 2.486 1 10 KECFLP C[NH+](C)CCNc1c2cc(C(=O)NCCO)sc2c(NCC[NH+](C)C)c2c1C(=O)c1ccccc1C2=O ZINC000040865079 562081117 /nfs/dbraw/zinc/08/11/17/562081117.db2.gz ILTKGUWJLGPBJS-UHFFFAOYSA-N 2 2 523.659 2.346 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCC[C@H](CO)C3)ccc(NCC[NH+]3CCC[C@H](CO)C3)c21 ZINC000043532265 562649277 /nfs/dbraw/zinc/64/92/77/562649277.db2.gz PWVOJCFAURNPRY-PMACEKPBSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCC[C@H](CO)C3)ccc(NCC[NH+]3CCC[C@H](CO)C3)c21 ZINC000043532265 562649276 /nfs/dbraw/zinc/64/92/76/562649276.db2.gz PWVOJCFAURNPRY-PMACEKPBSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCC[C@@H](CO)C3)ccc(NCC[NH+]3CCC[C@H](CO)C3)c21 ZINC000043532268 562649267 /nfs/dbraw/zinc/64/92/67/562649267.db2.gz PWVOJCFAURNPRY-BGYRXZFFSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCC[C@@H](CO)C3)ccc(NCC[NH+]3CCC[C@H](CO)C3)c21 ZINC000043532268 562649266 /nfs/dbraw/zinc/64/92/66/562649266.db2.gz PWVOJCFAURNPRY-BGYRXZFFSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCC[C@H](CO)C3)ccc(NCC[NH+]3CCC[C@@H](CO)C3)c21 ZINC000043532268 562649265 /nfs/dbraw/zinc/64/92/65/562649265.db2.gz PWVOJCFAURNPRY-BGYRXZFFSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCC[C@H](CO)C3)ccc(NCC[NH+]3CCC[C@@H](CO)C3)c21 ZINC000043532268 562649264 /nfs/dbraw/zinc/64/92/64/562649264.db2.gz PWVOJCFAURNPRY-BGYRXZFFSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCCC[C@@H]3CO)ccc(NCC[NH+]3CCCC[C@@H]3CO)c21 ZINC000043641109 562650542 /nfs/dbraw/zinc/65/05/42/562650542.db2.gz KVXMZHZWICMYGI-WOJBJXKFSA-N 2 2 552.672 2.391 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCCC[C@@H]3CO)ccc(NCC[NH+]3CCCC[C@@H]3CO)c21 ZINC000043641109 562650541 /nfs/dbraw/zinc/65/05/41/562650541.db2.gz KVXMZHZWICMYGI-WOJBJXKFSA-N 2 2 552.672 2.391 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCCC[C@H]3CO)ccc(NCC[NH+]3CCCC[C@@H]3CO)c21 ZINC000043641110 562650511 /nfs/dbraw/zinc/65/05/11/562650511.db2.gz KVXMZHZWICMYGI-BGYRXZFFSA-N 2 2 552.672 2.391 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCCC[C@H]3CO)ccc(NCC[NH+]3CCCC[C@@H]3CO)c21 ZINC000043641110 562650510 /nfs/dbraw/zinc/65/05/10/562650510.db2.gz KVXMZHZWICMYGI-BGYRXZFFSA-N 2 2 552.672 2.391 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCCC[C@@H]3CO)ccc(NCC[NH+]3CCCC[C@H]3CO)c21 ZINC000043641110 562650509 /nfs/dbraw/zinc/65/05/09/562650509.db2.gz KVXMZHZWICMYGI-BGYRXZFFSA-N 2 2 552.672 2.391 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCCC[C@@H]3CO)ccc(NCC[NH+]3CCCC[C@H]3CO)c21 ZINC000043641110 562650508 /nfs/dbraw/zinc/65/05/08/562650508.db2.gz KVXMZHZWICMYGI-BGYRXZFFSA-N 2 2 552.672 2.391 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCC[C@@H](CO)C3)ccc(NCC[NH+]3CCC[C@@H](CO)C3)c21 ZINC000058563018 562699342 /nfs/dbraw/zinc/69/93/42/562699342.db2.gz PWVOJCFAURNPRY-WOJBJXKFSA-N 2 2 552.672 2.106 1 10 KECFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCC[C@@H](CO)C3)ccc(NCC[NH+]3CCC[C@@H](CO)C3)c21 ZINC000058563018 562699341 /nfs/dbraw/zinc/69/93/41/562699341.db2.gz PWVOJCFAURNPRY-WOJBJXKFSA-N 2 2 552.672 2.106 1 10 KECFLP CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(C[NH+]2CCOCC2)c(O)c(C[NH+]2CCOCC2)c1 ZINC000064245797 562704605 /nfs/dbraw/zinc/70/46/05/562704605.db2.gz YOOGMFCKZDGRNU-UHFFFAOYSA-N 2 2 543.661 2.418 1 10 KECFLP C[NH+](C)CCC[NH2+]CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CC[NH2+]CCC[NH+](C)C)cccc1C2=O ZINC000073274325 562737209 /nfs/dbraw/zinc/73/72/09/562737209.db2.gz KVTFXEWARFIWOI-UHFFFAOYSA-N 4 2 550.704 2.202 1 10 KECFLP CC(=O)NCCC[NH2+]CCC[NH2+]CCCNC(=O)c1cccc2c(NCCCCNc3nc(N)nc(N)[nH+]3)c3ccccc3[nH+]c12 ZINC000103225171 562817645 /nfs/dbraw/zinc/81/76/45/562817645.db2.gz FEMYXBPUBNBDBZ-UHFFFAOYSA-N 4 2 630.802 2.257 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCC[NH+]1CCOCC1)C1CCCCC1 ZINC000103246044 562819796 /nfs/dbraw/zinc/81/97/96/562819796.db2.gz RJHBYHWGKNTPBI-IZZNHLLZSA-N 2 2 529.682 2.348 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCC[NH+]1CCOCC1)C1CCCCC1 ZINC000103246047 562819799 /nfs/dbraw/zinc/81/97/99/562819799.db2.gz RJHBYHWGKNTPBI-UIOOFZCWSA-N 2 2 529.682 2.348 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCC[NH+]1CCOCC1)C1CCCCC1 ZINC000103246049 562819771 /nfs/dbraw/zinc/81/97/71/562819771.db2.gz RJHBYHWGKNTPBI-CLJLJLNGSA-N 2 2 529.682 2.348 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1 ZINC000103246062 562819786 /nfs/dbraw/zinc/81/97/86/562819786.db2.gz JGABVDLWUCYWEP-SXOMAYOGSA-N 2 2 537.661 2.215 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1 ZINC000103246065 562819821 /nfs/dbraw/zinc/81/98/21/562819821.db2.gz JGABVDLWUCYWEP-SVBPBHIXSA-N 2 2 537.661 2.215 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1 ZINC000103246069 562819829 /nfs/dbraw/zinc/81/98/29/562819829.db2.gz JGABVDLWUCYWEP-KAYWLYCHSA-N 2 2 537.661 2.215 1 10 KECFLP O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1 ZINC000103246070 562819792 /nfs/dbraw/zinc/81/97/92/562819792.db2.gz JGABVDLWUCYWEP-RRPNLBNLSA-N 2 2 537.661 2.215 1 10 KECFLP COc1cc2c(cc1OCCC[NH3+])c1c(n(CCC[NH+]3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000169332532 562859155 /nfs/dbraw/zinc/85/91/55/562859155.db2.gz UJSGRWBELQZRGD-UHFFFAOYSA-N 2 2 521.570 2.400 1 10 KECFLP CN(C)C1N2Cc3cc(OCC[NH+]4CCOCC4)ccc3N1Cc1cc(OCC[NH+]3CCOCC3)ccc12 ZINC000299832267 562885804 /nfs/dbraw/zinc/88/58/04/562885804.db2.gz UDRDKGHCYYTLCU-UHFFFAOYSA-N 2 2 523.678 2.294 1 10 KECFLP