smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C[NH2+][C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCC(N)=O ZINC000217573929 522481812 /nfs/dbraw/zinc/48/18/12/522481812.db2.gz XVNMMXMEXYVZCF-ZRCRJJIVSA-N 1 0 372.509 3.398 40 70 FGIBRO C[NH+]1CCC(Oc2ccc(CNC(=O)CCc3ccccc3)cc2)CC1 ZINC000216931191 523783347 /nfs/dbraw/zinc/78/33/47/523783347.db2.gz VOBROVVAZGWGRF-UHFFFAOYSA-N 1 0 352.478 3.409 40 70 FGIBRO Cc1ccc(CS(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216947886 524640176 /nfs/dbraw/zinc/64/01/76/524640176.db2.gz JKDNUHJFDRUHDB-UHFFFAOYSA-N 1 0 374.506 3.410 40 70 FGIBRO Cc1ccccc1CS(=O)(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216947719 525182092 /nfs/dbraw/zinc/18/20/92/525182092.db2.gz QSTHUMPYAXUROJ-UHFFFAOYSA-N 1 0 374.506 3.410 40 70 FGIBRO C[NH+]1CCC(CCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 ZINC000217029248 523760059 /nfs/dbraw/zinc/76/00/59/523760059.db2.gz QIGKBBRBMGUBMH-UHFFFAOYSA-N 1 0 374.506 3.489 40 70 FGIBRO Cc1cccc(CS(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000216947794 524455364 /nfs/dbraw/zinc/45/53/64/524455364.db2.gz IQQAVWFNYGJNDX-UHFFFAOYSA-N 1 0 374.506 3.410 40 70 FGIBRO C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccccc1 ZINC000216908253 525239225 /nfs/dbraw/zinc/23/92/25/525239225.db2.gz IGFLEPVWCPSTCO-WMZOPIPTSA-N 1 0 365.477 3.458 40 70 FGIBRO CN1C[C@]2(C)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@](C)(C1)[C@@H]2O ZINC000217355601 496997249 /nfs/dbraw/zinc/99/72/49/496997249.db2.gz UKYMTLSOXQIYEO-WBDAEOGXSA-N 1 0 350.506 3.411 40 70 FGIBRO CCOC(=O)c1c2c(sc1NC(=O)[C@H]1CCC[N@H+](C)C1)CCCC2 ZINC000216908796 496993580 /nfs/dbraw/zinc/99/35/80/496993580.db2.gz TZRGBRQEZZKXDA-LBPRGKRZSA-N 1 0 350.484 3.084 40 70 FGIBRO CCOC(=O)c1c2c(sc1NC(=O)[C@@H]1CCC[N@H+](C)C1)CCCC2 ZINC000216908769 496993224 /nfs/dbraw/zinc/99/32/24/496993224.db2.gz TZRGBRQEZZKXDA-GFCCVEGCSA-N 1 0 350.484 3.084 40 70 FGIBRO Cc1cc(I)ccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216895015 496993190 /nfs/dbraw/zinc/99/31/90/496993190.db2.gz HUAIKBMSFSDWPH-UHFFFAOYSA-N 1 0 372.250 3.270 40 70 FGIBRO COc1cccc(OC)c1C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216930198 526219058 /nfs/dbraw/zinc/21/90/58/526219058.db2.gz WDFIHJJWVVZUIJ-UHFFFAOYSA-N 1 0 370.449 3.429 40 70 FGIBRO O=C(NCc1nc(-c2cccs2)no1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000218611282 497004024 /nfs/dbraw/zinc/00/40/24/497004024.db2.gz IIAFXKUSSQBFCI-UHFFFAOYSA-N 1 0 368.462 3.324 40 70 FGIBRO COc1ccc(CC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000217020414 523910117 /nfs/dbraw/zinc/91/01/17/523910117.db2.gz ZDKOFTUUDTUQPT-UHFFFAOYSA-N 1 0 354.450 3.349 40 70 FGIBRO COc1ccc(/C=C(/C(=O)NC2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000216929737 523379521 /nfs/dbraw/zinc/37/95/21/523379521.db2.gz GMRPSTOKBZNWFW-LTGZKZEYSA-N 1 0 350.462 3.446 40 70 FGIBRO Cc1ccc(CC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000217020667 524265812 /nfs/dbraw/zinc/26/58/12/524265812.db2.gz UZWSNHXJWYPGJD-UHFFFAOYSA-N 1 0 352.478 3.327 40 70 FGIBRO COc1ccc(/C=C/C(=O)NCc2ccccc2-n2ccnc2)cc1OC ZINC000161418006 206228425 /nfs/dbraw/zinc/22/84/25/206228425.db2.gz PVECUKCONMRTMS-CSKARUKUSA-N 1 0 363.417 3.219 40 70 FGIBRO C[C@@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](C)CC1)c1ccccc1 ZINC000216920401 525351207 /nfs/dbraw/zinc/35/12/07/525351207.db2.gz XQVYKCBBPSUMCS-MRXNPFEDSA-N 1 0 365.477 3.458 40 70 FGIBRO COC(=O)c1c2c(sc1NC(=O)CC1CC[NH+](C)CC1)CCCC2 ZINC000216895183 206360781 /nfs/dbraw/zinc/36/07/81/206360781.db2.gz ZFYNFTYOQNWIRO-UHFFFAOYSA-N 1 0 350.484 3.084 40 70 FGIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)CC1 ZINC000216896460 206361194 /nfs/dbraw/zinc/36/11/94/206361194.db2.gz IILVDQTWDSUPCM-UHFFFAOYSA-N 1 0 357.498 3.373 40 70 FGIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 ZINC000216894435 523755831 /nfs/dbraw/zinc/75/58/31/523755831.db2.gz BSYKOIOIACALHM-UHFFFAOYSA-N 1 0 365.477 3.287 40 70 FGIBRO COc1ccc(CC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000217020480 523902874 /nfs/dbraw/zinc/90/28/74/523902874.db2.gz SRGDSMZBCPXEFC-UHFFFAOYSA-N 1 0 368.477 3.027 40 70 FGIBRO C[NH+]1CCC(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)CC1 ZINC000216921647 523751477 /nfs/dbraw/zinc/75/14/77/523751477.db2.gz OJWJEALEDIVIPA-UHFFFAOYSA-N 1 0 356.441 3.363 40 70 FGIBRO C[NH+]1CCC(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000216897700 523754023 /nfs/dbraw/zinc/75/40/23/523754023.db2.gz OWXJCNKHAHJICE-UHFFFAOYSA-N 1 0 369.431 3.086 40 70 FGIBRO C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccccc1 ZINC000216908195 525238820 /nfs/dbraw/zinc/23/88/20/525238820.db2.gz IGFLEPVWCPSTCO-FUHWJXTLSA-N 1 0 365.477 3.458 40 70 FGIBRO COc1ccccc1C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216931146 524353182 /nfs/dbraw/zinc/35/31/82/524353182.db2.gz RZRJDJMJJOEELB-UHFFFAOYSA-N 1 0 354.450 3.098 40 70 FGIBRO C[C@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](C)CC1)c1ccccc1 ZINC000216920425 525239314 /nfs/dbraw/zinc/23/93/14/525239314.db2.gz XQVYKCBBPSUMCS-INIZCTEOSA-N 1 0 365.477 3.458 40 70 FGIBRO C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccccc1 ZINC000216908167 525351629 /nfs/dbraw/zinc/35/16/29/525351629.db2.gz IGFLEPVWCPSTCO-SJLPKXTDSA-N 1 0 365.477 3.458 40 70 FGIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)CC1 ZINC000216894333 523755095 /nfs/dbraw/zinc/75/50/95/523755095.db2.gz LYZXDINKRLFLLQ-UHFFFAOYSA-N 1 0 357.498 3.420 40 70 FGIBRO Cc1ccccc1OCC(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216925089 525278735 /nfs/dbraw/zinc/27/87/35/525278735.db2.gz FMBFUPUCXFEPGB-UHFFFAOYSA-N 1 0 368.477 3.163 40 70 FGIBRO CCOC(=O)c1c2c(sc1NC(=O)C1CC[NH+](C)CC1)CCCC2 ZINC000216920526 496993522 /nfs/dbraw/zinc/99/35/22/496993522.db2.gz MAXRXSFBNOJHEW-UHFFFAOYSA-N 1 0 350.484 3.084 40 70 FGIBRO CCOc1ccc(CCC(=O)NCCC2CC[NH+](C)CC2)cc1OCC ZINC000217021009 496993207 /nfs/dbraw/zinc/99/32/07/496993207.db2.gz OERCRJBXVBYCOE-UHFFFAOYSA-N 1 0 362.514 3.265 40 70 FGIBRO C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccccc1 ZINC000216908226 525351477 /nfs/dbraw/zinc/35/14/77/525351477.db2.gz IGFLEPVWCPSTCO-AEFFLSMTSA-N 1 0 365.477 3.458 40 70 FGIBRO