smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2noc(CNC(=O)c3ccc(C[NH+]4CCCC4)cc3)n2)cc1 ZINC000218610871 205949435 /nfs/dbraw/zinc/94/94/35/205949435.db2.gz QEVXROVNXNNJSK-UHFFFAOYSA-N 1 0 392.459 3.271 40 70 GGIBRO C[NH+]1CCC(NC(=O)C2CCN(Cc3cccc(Cl)c3Cl)CC2)CC1 ZINC000217030024 565896733 /nfs/dbraw/zinc/89/67/33/565896733.db2.gz YGKRKKPMOLYSOU-UHFFFAOYSA-N 1 0 384.351 3.416 40 70 GGIBRO Cc1cc(OCC(=O)NCCC2CC[NH+](C)CC2)cc(C)c1Br ZINC000216950469 565897327 /nfs/dbraw/zinc/89/73/27/565897327.db2.gz NEXLJKCDBFOISP-UHFFFAOYSA-N 1 0 383.330 3.293 40 70 GGIBRO Cc1ccccc1CS(=O)(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216947744 570310192 /nfs/dbraw/zinc/31/01/92/570310192.db2.gz FWNRRGPQNGFXCA-UHFFFAOYSA-N 1 0 388.533 3.088 40 70 GGIBRO O=C(NC1CCCCC1)[C@H]1CC[C@H](CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000217574887 570318604 /nfs/dbraw/zinc/31/86/04/570318604.db2.gz LBOJVXYZSLQQDI-SVMVAKDDSA-N 1 0 397.563 3.072 40 70 GGIBRO COc1ccccc1/C=C/C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216927704 570309597 /nfs/dbraw/zinc/30/95/97/570309597.db2.gz SFSSJKVKQJBETF-FMIVXFBMSA-N 1 0 380.488 3.498 40 70 GGIBRO C[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216946270 570309934 /nfs/dbraw/zinc/30/99/34/570309934.db2.gz QZLDZACKFPIDBL-INIZCTEOSA-N 1 0 386.467 3.382 40 70 GGIBRO COc1cccc(-c2noc(CNC(=O)c3ccc(C[NH+]4CCCC4)cc3)n2)c1 ZINC000218610768 570337937 /nfs/dbraw/zinc/33/79/37/570337937.db2.gz UGINDQLNZZGQPN-UHFFFAOYSA-N 1 0 392.459 3.271 40 70 GGIBRO COc1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@@H]45)[C@H]32)on1 ZINC000218076945 570942931 /nfs/dbraw/zinc/94/29/31/570942931.db2.gz PDYCKIIQSXGZGL-YZIUBNRHSA-N 1 0 385.508 3.037 40 70 GGIBRO Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000218065330 209184702 /nfs/dbraw/zinc/18/47/02/209184702.db2.gz PXGOLLVPXHZCGR-MBSDFSHPSA-N 1 0 387.568 3.477 40 70 GGIBRO C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)CC1 ZINC000216948336 211746830 /nfs/dbraw/zinc/74/68/30/211746830.db2.gz YKQGZDUXTGNJMY-UHFFFAOYSA-N 1 0 379.913 3.034 40 70 GGIBRO C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2)CC1 ZINC000216948059 565897501 /nfs/dbraw/zinc/89/75/01/565897501.db2.gz ZLCWZLOIUXEHCX-UHFFFAOYSA-N 1 0 379.913 3.034 40 70 GGIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1 ZINC000216894551 570308981 /nfs/dbraw/zinc/30/89/81/570308981.db2.gz VRNXKYGRKWZSKF-UHFFFAOYSA-N 1 0 379.504 3.330 40 70 GGIBRO COc1ccc(CC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC ZINC000216930491 570309631 /nfs/dbraw/zinc/30/96/31/570309631.db2.gz FRFCTSHMXMUBTA-UHFFFAOYSA-N 1 0 398.503 3.036 40 70 GGIBRO Cc1cc(C)cc(OCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000216946142 570309993 /nfs/dbraw/zinc/30/99/93/570309993.db2.gz VEKOJRGUOXBZPP-UHFFFAOYSA-N 1 0 382.504 3.472 40 70 GGIBRO C[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216946255 570309998 /nfs/dbraw/zinc/30/99/98/570309998.db2.gz QZLDZACKFPIDBL-MRXNPFEDSA-N 1 0 386.467 3.382 40 70 GGIBRO C[NH+]1CCC(Oc2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216941170 570310009 /nfs/dbraw/zinc/31/00/09/570310009.db2.gz QUYKLYHYEOYIFR-UHFFFAOYSA-N 1 0 394.924 3.292 40 70 GGIBRO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)CC1 ZINC000216948871 570310385 /nfs/dbraw/zinc/31/03/85/570310385.db2.gz IDSPRBVSSPNISS-UHFFFAOYSA-N 1 0 378.469 3.241 40 70 GGIBRO CCc1ccc(OCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000217011845 570311155 /nfs/dbraw/zinc/31/11/55/570311155.db2.gz HIIUBPLJHYYBHP-UHFFFAOYSA-N 1 0 382.504 3.417 40 70 GGIBRO COc1ccccc1O[C@H](C)C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217032154 570312019 /nfs/dbraw/zinc/31/20/19/570312019.db2.gz TYAHGCWRTREAGI-QGZVFWFLSA-N 1 0 398.503 3.252 40 70 GGIBRO COc1cccc(OC)c1C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216930224 570309357 /nfs/dbraw/zinc/30/93/57/570309357.db2.gz TXLWFFDWGKUMRA-UHFFFAOYSA-N 1 0 384.476 3.107 40 70 GGIBRO Cc1cccc(CS(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000216947822 570310220 /nfs/dbraw/zinc/31/02/20/570310220.db2.gz CSDBATYRBIUSJK-UHFFFAOYSA-N 1 0 388.533 3.088 40 70 GGIBRO COc1cccc(O[C@@H](C)C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217024953 570311500 /nfs/dbraw/zinc/31/15/00/570311500.db2.gz WTOOKKITRNERCI-KRWDZBQOSA-N 1 0 398.503 3.252 40 70 GGIBRO O=C(c1ccsc1)N1CCC([NH+]2CCC(Oc3nccs3)CC2)CC1 ZINC000217592145 565896835 /nfs/dbraw/zinc/89/68/35/565896835.db2.gz ONLACBGYMCTUHA-UHFFFAOYSA-N 1 0 377.535 3.353 40 70 GGIBRO C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2)CC1 ZINC000216948200 565897335 /nfs/dbraw/zinc/89/73/35/565897335.db2.gz RDAANLVPEIDQJB-UHFFFAOYSA-N 1 0 379.913 3.034 40 70 GGIBRO C[NH+]1CCC(NC(=O)COc2ccc(C(C)(C)C)cc2Br)CC1 ZINC000217010090 565897366 /nfs/dbraw/zinc/89/73/66/565897366.db2.gz ATGQOTANMVWQQQ-UHFFFAOYSA-N 1 0 383.330 3.336 40 70 GGIBRO COc1ccc(C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC ZINC000216926205 570309347 /nfs/dbraw/zinc/30/93/47/570309347.db2.gz LGSGVARZOZLVPN-UHFFFAOYSA-N 1 0 384.476 3.107 40 70 GGIBRO COc1ccc(O[C@@H](C)C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216947229 570310308 /nfs/dbraw/zinc/31/03/08/570310308.db2.gz NCOKPYSPZZOKNO-KRWDZBQOSA-N 1 0 398.503 3.252 40 70 GGIBRO Cc1[nH]c2cc(C)ccc2c1C(=O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217407509 570315949 /nfs/dbraw/zinc/31/59/49/570315949.db2.gz HRMQEOCUSMGTOV-DLBZAZTESA-N 1 0 375.472 3.248 40 70 GGIBRO COc1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@@H]45)[C@@H]32)on1 ZINC000218077027 570324961 /nfs/dbraw/zinc/32/49/61/570324961.db2.gz PDYCKIIQSXGZGL-WCIYBSDLSA-N 1 0 385.508 3.037 40 70 GGIBRO Cc1cnc(C(=O)N2CCC([N@@H+]3CCC[C@@H]3COCc3ccccc3)CC2)cn1 ZINC000217600072 208828886 /nfs/dbraw/zinc/82/88/86/208828886.db2.gz MOGPRNNDVBMCBB-OAQYLSRUSA-N 1 0 394.519 3.071 40 70 GGIBRO C[NH+]1CCC(CCNC(=O)COc2ccc(Cl)cc2Br)CC1 ZINC000216950628 565897553 /nfs/dbraw/zinc/89/75/53/565897553.db2.gz ZQYXHQUQRGGQIF-UHFFFAOYSA-N 1 0 389.721 3.329 40 70 GGIBRO Cc1ccc(OCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1C ZINC000216946506 570310233 /nfs/dbraw/zinc/31/02/33/570310233.db2.gz RIJZJJBCJFTTHL-UHFFFAOYSA-N 1 0 382.504 3.472 40 70 GGIBRO COc1ccc(O[C@H](C)C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216947252 570310293 /nfs/dbraw/zinc/31/02/93/570310293.db2.gz NCOKPYSPZZOKNO-QGZVFWFLSA-N 1 0 398.503 3.252 40 70 GGIBRO Cc1ccc(C)c(OCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217011693 570311222 /nfs/dbraw/zinc/31/12/22/570311222.db2.gz VBJCPDJPIXKROC-UHFFFAOYSA-N 1 0 382.504 3.472 40 70 GGIBRO COc1ccccc1O[C@@H](C)C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217032121 570311811 /nfs/dbraw/zinc/31/18/11/570311811.db2.gz TYAHGCWRTREAGI-KRWDZBQOSA-N 1 0 398.503 3.252 40 70 GGIBRO CCc1ccc(OCC(=O)NCCC2CC[NH+](C)CC2)c(Br)c1 ZINC000217009622 565896928 /nfs/dbraw/zinc/89/69/28/565896928.db2.gz JGVUJASBBATUOF-UHFFFAOYSA-N 1 0 383.330 3.238 40 70 GGIBRO COc1ccc(/C=C/C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216926977 570309388 /nfs/dbraw/zinc/30/93/88/570309388.db2.gz LRIPYFMWQMFWRS-KPKJPENVSA-N 1 0 380.488 3.498 40 70 GGIBRO Cc1ccc(CS(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216947915 570310198 /nfs/dbraw/zinc/31/01/98/570310198.db2.gz QJTKFDPBNZDVFY-UHFFFAOYSA-N 1 0 388.533 3.088 40 70 GGIBRO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)Cc3ccccc3F)cc2)CC1 ZINC000216948774 570310319 /nfs/dbraw/zinc/31/03/19/570310319.db2.gz NQJWVSWYBRLFRF-UHFFFAOYSA-N 1 0 378.469 3.241 40 70 GGIBRO COc1cccc(O[C@H](C)C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217024997 570311615 /nfs/dbraw/zinc/31/16/15/570311615.db2.gz WTOOKKITRNERCI-QGZVFWFLSA-N 1 0 398.503 3.252 40 70 GGIBRO COc1ccc(S(=O)(=O)NCCC2CC[NH+](C)CC2)c(Cl)c1Cl ZINC000216938397 565897626 /nfs/dbraw/zinc/89/76/26/565897626.db2.gz XBNQFZVOKBGMNH-UHFFFAOYSA-N 1 0 381.325 3.012 40 70 GGIBRO COc1ccc(CC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC ZINC000216930460 570309639 /nfs/dbraw/zinc/30/96/39/570309639.db2.gz JNMRORKBGOGVGP-UHFFFAOYSA-N 1 0 384.476 3.358 40 70 GGIBRO C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1 ZINC000216948697 570310402 /nfs/dbraw/zinc/31/04/02/570310402.db2.gz YWHKRGDWIOQXEL-UHFFFAOYSA-N 1 0 397.903 3.173 40 70 GGIBRO