smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1CSCC(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216928409 570309404 /nfs/dbraw/zinc/30/94/04/570309404.db2.gz LCLFEKVPNRNCSK-UHFFFAOYSA-N 1 0 398.572 4.018 40 70 GIIBRO C[NH+]1CCC(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)CC1 ZINC000216893803 570309213 /nfs/dbraw/zinc/30/92/13/570309213.db2.gz BBBOMPAMGKLHFN-UHFFFAOYSA-N 1 0 375.365 4.075 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 ZINC000216927615 570309586 /nfs/dbraw/zinc/30/95/86/570309586.db2.gz PIIMEZICEJGXHM-IZZDOVSWSA-N 1 0 384.907 4.143 40 70 GIIBRO Cc1cc(OCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000217011382 570311025 /nfs/dbraw/zinc/31/10/25/570311025.db2.gz YIKXCEUQHWXHCF-UHFFFAOYSA-N 1 0 388.895 4.139 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(NC(=O)CCSCc3ccccc3)cc2)CC1 ZINC000217013954 570311227 /nfs/dbraw/zinc/31/12/27/570311227.db2.gz NLBUZWPAIPLONC-UHFFFAOYSA-N 1 0 384.545 4.422 40 70 GIIBRO CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217023642 570311593 /nfs/dbraw/zinc/31/15/93/570311593.db2.gz AARXJXCECXXLRJ-KRWDZBQOSA-N 1 0 382.504 4.128 40 70 GIIBRO CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217034289 570312520 /nfs/dbraw/zinc/31/25/20/570312520.db2.gz RZHSHYSRINISGY-FQEVSTJZSA-N 1 0 386.467 4.095 40 70 GIIBRO C[NH+]1CCC(CC(=O)NCCSCc2ccc(Cl)cc2Cl)CC1 ZINC000216893697 570309010 /nfs/dbraw/zinc/30/90/10/570309010.db2.gz SVYWZIQLQOMTIS-UHFFFAOYSA-N 1 0 375.365 4.075 40 70 GIIBRO CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217026754 570311798 /nfs/dbraw/zinc/31/17/98/570311798.db2.gz BDTNGSRVIOBFCD-NRFANRHFSA-N 1 0 386.467 4.095 40 70 GIIBRO Cc1ccc(CSCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216928535 570309552 /nfs/dbraw/zinc/30/95/52/570309552.db2.gz NYPJENZDEWRXPP-UHFFFAOYSA-N 1 0 398.572 4.018 40 70 GIIBRO Cc1ccc(CSCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216928509 570309610 /nfs/dbraw/zinc/30/96/10/570309610.db2.gz MNXVSWOJMAKDQH-UHFFFAOYSA-N 1 0 384.545 4.340 40 70 GIIBRO CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217034736 570312324 /nfs/dbraw/zinc/31/23/24/570312324.db2.gz USUMMPMDIIJRNX-JOCHJYFZSA-N 1 0 382.504 4.264 40 70 GIIBRO Cc1ccc(O[C@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1C ZINC000217032552 570312074 /nfs/dbraw/zinc/31/20/74/570312074.db2.gz KPTYCFLNTFUQHG-GOSISDBHSA-N 1 0 382.504 4.182 40 70 GIIBRO CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccc(C[NH+]2CCCC2)cc1 ZINC000218611834 570337672 /nfs/dbraw/zinc/33/76/72/570337672.db2.gz LKNNPZNUBPVQQR-UHFFFAOYSA-N 1 0 396.516 4.056 40 70 GIIBRO C[C@@H](SCc1ccccc1)C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216929353 570309427 /nfs/dbraw/zinc/30/94/27/570309427.db2.gz RQIUFLWTGBJUNC-GOSISDBHSA-N 1 0 398.572 4.098 40 70 GIIBRO C[NH+]1CCC(CC(=O)NCCSCc2c(Cl)cccc2Cl)CC1 ZINC000216894091 570308945 /nfs/dbraw/zinc/30/89/45/570308945.db2.gz LEWIFDSOOICPLY-UHFFFAOYSA-N 1 0 375.365 4.075 40 70 GIIBRO CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217025568 570311430 /nfs/dbraw/zinc/31/14/30/570311430.db2.gz NQVRGTRLHGVGBF-OAQYLSRUSA-N 1 0 382.504 4.264 40 70 GIIBRO C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217014730 570311095 /nfs/dbraw/zinc/31/10/95/570311095.db2.gz HXRWXAZYPGIMOQ-HNNXBMFYSA-N 1 0 388.895 4.219 40 70 GIIBRO C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217023281 570311612 /nfs/dbraw/zinc/31/16/12/570311612.db2.gz MIRCJDLTGXLYPE-HNNXBMFYSA-N 1 0 388.895 4.219 40 70 GIIBRO C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217014686 208826536 /nfs/dbraw/zinc/82/65/36/208826536.db2.gz HXRWXAZYPGIMOQ-OAHLLOKOSA-N 1 0 388.895 4.219 40 70 GIIBRO C[NH+]1CCC(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1 ZINC000216923143 570309620 /nfs/dbraw/zinc/30/96/20/570309620.db2.gz SWDSMNXLHSUJHR-UHFFFAOYSA-N 1 0 378.516 4.495 40 70 GIIBRO Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217024446 570311635 /nfs/dbraw/zinc/31/16/35/570311635.db2.gz NXVRBIFGTNCRQI-IBGZPJMESA-N 1 0 396.531 4.491 40 70 GIIBRO CCSc1ccccc1C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217036837 570312513 /nfs/dbraw/zinc/31/25/13/570312513.db2.gz QTOMLLBJZNZGKY-UHFFFAOYSA-N 1 0 384.545 4.202 40 70 GIIBRO O=C(NCCCN1CCCc2ccccc21)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000218614080 136203836 /nfs/dbraw/zinc/20/38/36/136203836.db2.gz YVFUFOZWHHWUAG-UHFFFAOYSA-N 1 0 391.559 4.245 40 70 GIIBRO Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000217032986 570312035 /nfs/dbraw/zinc/31/20/35/570312035.db2.gz HRWHFMCCJXVVES-SFHVURJKSA-N 1 0 382.504 4.182 40 70 GIIBRO CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217034247 570312270 /nfs/dbraw/zinc/31/22/70/570312270.db2.gz RZHSHYSRINISGY-HXUWFJFHSA-N 1 0 386.467 4.095 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(CNC(=O)/C=C/c3ccccc3Cl)cc2)CC1 ZINC000216926578 570309636 /nfs/dbraw/zinc/30/96/36/570309636.db2.gz SCEVLJACWOIYHN-DHZHZOJOSA-N 1 0 384.907 4.143 40 70 GIIBRO C[NH+]1CCC(CCNC(=O)c2ccc(OCCSc3ccccc3)cc2)CC1 ZINC000217019468 570311601 /nfs/dbraw/zinc/31/16/01/570311601.db2.gz ZRSXLCMUXBJAKJ-UHFFFAOYSA-N 1 0 398.572 4.319 40 70 GIIBRO Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217033517 211746403 /nfs/dbraw/zinc/74/64/03/211746403.db2.gz PDLBANNCEJSHMB-GOSISDBHSA-N 1 0 382.504 4.182 40 70 GIIBRO C[NH+]1CCC(CCNC(=O)CSCc2c(Cl)cccc2Cl)CC1 ZINC000216930913 211746726 /nfs/dbraw/zinc/74/67/26/211746726.db2.gz ALOWMFNLCCBZTK-UHFFFAOYSA-N 1 0 375.365 4.075 40 70 GIIBRO Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1C ZINC000217032509 570312027 /nfs/dbraw/zinc/31/20/27/570312027.db2.gz KPTYCFLNTFUQHG-SFHVURJKSA-N 1 0 382.504 4.182 40 70 GIIBRO CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217034776 211747012 /nfs/dbraw/zinc/74/70/12/211747012.db2.gz USUMMPMDIIJRNX-QFIPXVFZSA-N 1 0 382.504 4.264 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)CC1 ZINC000217019295 570311403 /nfs/dbraw/zinc/31/14/03/570311403.db2.gz VJGRTLSZSRURAZ-UHFFFAOYSA-N 1 0 388.508 4.171 40 70 GIIBRO CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217025608 570311564 /nfs/dbraw/zinc/31/15/64/570311564.db2.gz NQVRGTRLHGVGBF-NRFANRHFSA-N 1 0 382.504 4.264 40 70 GIIBRO C[C@H](SCc1ccccc1)C(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216929374 570309493 /nfs/dbraw/zinc/30/94/93/570309493.db2.gz RQIUFLWTGBJUNC-SFHVURJKSA-N 1 0 398.572 4.098 40 70 GIIBRO COc1ccc(/C=C(/C(=O)NCCC2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000216929765 570309548 /nfs/dbraw/zinc/30/95/48/570309548.db2.gz FLBOJNNASHMCSK-PTGBLXJZSA-N 1 0 378.516 4.084 40 70 GIIBRO CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217023682 570311396 /nfs/dbraw/zinc/31/13/96/570311396.db2.gz AARXJXCECXXLRJ-QGZVFWFLSA-N 1 0 382.504 4.128 40 70 GIIBRO Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217033478 211746746 /nfs/dbraw/zinc/74/67/46/211746746.db2.gz PDLBANNCEJSHMB-SFHVURJKSA-N 1 0 382.504 4.182 40 70 GIIBRO COc1cccc2cc(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)oc21 ZINC000218620481 570338366 /nfs/dbraw/zinc/33/83/66/570338366.db2.gz VSZNKKNTZQZLGJ-UHFFFAOYSA-N 1 0 380.444 4.167 40 70 GIIBRO Cc1ccc(S[C@@H](C)C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216930700 570309338 /nfs/dbraw/zinc/30/93/38/570309338.db2.gz SXNISZTYVPFSPI-SFHVURJKSA-N 1 0 398.572 4.265 40 70 GIIBRO Cc1ccc(S[C@H](C)C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216930724 570309435 /nfs/dbraw/zinc/30/94/35/570309435.db2.gz SXNISZTYVPFSPI-GOSISDBHSA-N 1 0 398.572 4.265 40 70 GIIBRO Cc1ccccc1CSCC(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216928378 570309628 /nfs/dbraw/zinc/30/96/28/570309628.db2.gz IILILEFVBTXWFC-UHFFFAOYSA-N 1 0 384.545 4.340 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000217011172 570311113 /nfs/dbraw/zinc/31/11/13/570311113.db2.gz JPEOHDQPDMCYBV-UHFFFAOYSA-N 1 0 396.531 4.475 40 70 GIIBRO C[NH+]1CCN(c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)CC1 ZINC000218108980 536422631 /nfs/dbraw/zinc/42/26/31/536422631.db2.gz BFOCMYFTPUVINR-PTGBLXJZSA-N 1 0 387.483 4.211 40 70 GIIBRO C[NH+]1CCC(CCNC(=O)c2ccc(OCc3ccccc3Cl)cc2)CC1 ZINC000217013698 570311001 /nfs/dbraw/zinc/31/10/01/570311001.db2.gz WLNFCJZDWZNEAJ-UHFFFAOYSA-N 1 0 386.923 4.381 40 70 GIIBRO Cc1cccc(O[C@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1C ZINC000217025306 570311573 /nfs/dbraw/zinc/31/15/73/570311573.db2.gz ZPFVOHZYZCNYNI-GOSISDBHSA-N 1 0 382.504 4.182 40 70 GIIBRO C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216945848 570310037 /nfs/dbraw/zinc/31/00/37/570310037.db2.gz HGZRIKIBPXNGKX-OAHLLOKOSA-N 1 0 388.895 4.219 40 70 GIIBRO Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1C ZINC000217025265 570311389 /nfs/dbraw/zinc/31/13/89/570311389.db2.gz ZPFVOHZYZCNYNI-SFHVURJKSA-N 1 0 382.504 4.182 40 70 GIIBRO C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217023241 570311579 /nfs/dbraw/zinc/31/15/79/570311579.db2.gz MIRCJDLTGXLYPE-OAHLLOKOSA-N 1 0 388.895 4.219 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216925837 570309480 /nfs/dbraw/zinc/30/94/80/570309480.db2.gz RBTZJHQGVMZQOQ-UHFFFAOYSA-N 1 0 389.293 4.174 40 70 GIIBRO Cc1ccc(OCCCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000216946624 570310356 /nfs/dbraw/zinc/31/03/56/570310356.db2.gz VBBTUGKBVXLJEX-UHFFFAOYSA-N 1 0 382.504 4.266 40 70 GIIBRO C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000216945867 570309905 /nfs/dbraw/zinc/30/99/05/570309905.db2.gz HGZRIKIBPXNGKX-HNNXBMFYSA-N 1 0 388.895 4.219 40 70 GIIBRO Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217012314 570311106 /nfs/dbraw/zinc/31/11/06/570311106.db2.gz WTYQJWBNBKGIRC-UHFFFAOYSA-N 1 0 382.504 4.102 40 70 GIIBRO Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000217024483 570311640 /nfs/dbraw/zinc/31/16/40/570311640.db2.gz NXVRBIFGTNCRQI-LJQANCHMSA-N 1 0 396.531 4.491 40 70 GIIBRO C[NH+]1CCC(Oc2ccc(CNC(=O)CCSCc3ccccc3)cc2)CC1 ZINC000217014007 570311206 /nfs/dbraw/zinc/31/12/06/570311206.db2.gz CKKRFFILOQKYTH-UHFFFAOYSA-N 1 0 398.572 4.099 40 70 GIIBRO Cc1ccc(O[C@H](C)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000217033028 570311835 /nfs/dbraw/zinc/31/18/35/570311835.db2.gz HRWHFMCCJXVVES-GOSISDBHSA-N 1 0 382.504 4.182 40 70 GIIBRO CC(C)c1ccc(OCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000217011986 570311252 /nfs/dbraw/zinc/31/12/52/570311252.db2.gz OXUIFUDRFYIPSP-UHFFFAOYSA-N 1 0 382.504 4.301 40 70 GIIBRO CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000217026709 570311843 /nfs/dbraw/zinc/31/18/43/570311843.db2.gz BDTNGSRVIOBFCD-OAQYLSRUSA-N 1 0 386.467 4.095 40 70 GIIBRO