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(OC2CCN(C)CC2)cc1 ZINC000216928409 570309406 /nfs/dbraw/zinc/30/94/06/570309406.db2.gz LCLFEKVPNRNCSK-UHFFFAOYSA-N 0 3 398.572 4.018 40 70 GIIBHN CN1CCC(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)CC1 ZINC000216893803 570309215 /nfs/dbraw/zinc/30/92/15/570309215.db2.gz BBBOMPAMGKLHFN-UHFFFAOYSA-N 0 3 375.365 4.075 40 70 GIIBHN CN1CCC(Oc2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 ZINC000216927615 570309588 /nfs/dbraw/zinc/30/95/88/570309588.db2.gz PIIMEZICEJGXHM-IZZDOVSWSA-N 0 3 384.907 4.143 40 70 GIIBHN Cc1cc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)ccc1Cl ZINC000217011382 570311028 /nfs/dbraw/zinc/31/10/28/570311028.db2.gz YIKXCEUQHWXHCF-UHFFFAOYSA-N 0 3 388.895 4.139 40 70 GIIBHN CN1CCC(Oc2ccc(NC(=O)CCSCc3ccccc3)cc2)CC1 ZINC000217013954 570311230 /nfs/dbraw/zinc/31/12/30/570311230.db2.gz NLBUZWPAIPLONC-UHFFFAOYSA-N 0 3 384.545 4.422 40 70 GIIBHN CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023642 570311595 /nfs/dbraw/zinc/31/15/95/570311595.db2.gz AARXJXCECXXLRJ-KRWDZBQOSA-N 0 3 382.504 4.128 40 70 GIIBHN CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034289 570312522 /nfs/dbraw/zinc/31/25/22/570312522.db2.gz RZHSHYSRINISGY-FQEVSTJZSA-N 0 3 386.467 4.095 40 70 GIIBHN CN1CCC(CC(=O)NCCSCc2ccc(Cl)cc2Cl)CC1 ZINC000216893697 570309013 /nfs/dbraw/zinc/30/90/13/570309013.db2.gz SVYWZIQLQOMTIS-UHFFFAOYSA-N 0 3 375.365 4.075 40 70 GIIBHN CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026754 570311800 /nfs/dbraw/zinc/31/18/00/570311800.db2.gz BDTNGSRVIOBFCD-NRFANRHFSA-N 0 3 386.467 4.095 40 70 GIIBHN Cc1ccc(CSCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216928535 570309558 /nfs/dbraw/zinc/30/95/58/570309558.db2.gz NYPJENZDEWRXPP-UHFFFAOYSA-N 0 3 398.572 4.018 40 70 GIIBHN Cc1ccc(CSCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216928509 570309614 /nfs/dbraw/zinc/30/96/14/570309614.db2.gz MNXVSWOJMAKDQH-UHFFFAOYSA-N 0 3 384.545 4.340 40 70 GIIBHN CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034736 570312327 /nfs/dbraw/zinc/31/23/27/570312327.db2.gz USUMMPMDIIJRNX-JOCHJYFZSA-N 0 3 382.504 4.264 40 70 GIIBHN Cc1ccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1C ZINC000217032552 570312076 /nfs/dbraw/zinc/31/20/76/570312076.db2.gz KPTYCFLNTFUQHG-GOSISDBHSA-N 0 3 382.504 4.182 40 70 GIIBHN CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccc(CN2CCCC2)cc1 ZINC000218611834 570337677 /nfs/dbraw/zinc/33/76/77/570337677.db2.gz LKNNPZNUBPVQQR-UHFFFAOYSA-N 0 3 396.516 4.056 40 70 GIIBHN C[C@@H](SCc1ccccc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216929353 570309430 /nfs/dbraw/zinc/30/94/30/570309430.db2.gz RQIUFLWTGBJUNC-GOSISDBHSA-N 0 3 398.572 4.098 40 70 GIIBHN CN1CCC(CC(=O)NCCSCc2c(Cl)cccc2Cl)CC1 ZINC000216894091 570308949 /nfs/dbraw/zinc/30/89/49/570308949.db2.gz LEWIFDSOOICPLY-UHFFFAOYSA-N 0 3 375.365 4.075 40 70 GIIBHN CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217025568 570311433 /nfs/dbraw/zinc/31/14/33/570311433.db2.gz NQVRGTRLHGVGBF-OAQYLSRUSA-N 0 3 382.504 4.264 40 70 GIIBHN C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217014730 570311102 /nfs/dbraw/zinc/31/11/02/570311102.db2.gz HXRWXAZYPGIMOQ-HNNXBMFYSA-N 0 3 388.895 4.219 40 70 GIIBHN C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023281 570311614 /nfs/dbraw/zinc/31/16/14/570311614.db2.gz MIRCJDLTGXLYPE-HNNXBMFYSA-N 0 3 388.895 4.219 40 70 GIIBHN C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217014686 208826540 /nfs/dbraw/zinc/82/65/40/208826540.db2.gz HXRWXAZYPGIMOQ-OAHLLOKOSA-N 0 3 388.895 4.219 40 70 GIIBHN CN1CCC(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1 ZINC000216923143 570309623 /nfs/dbraw/zinc/30/96/23/570309623.db2.gz SWDSMNXLHSUJHR-UHFFFAOYSA-N 0 3 378.516 4.495 40 70 GIIBHN Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217024446 570311637 /nfs/dbraw/zinc/31/16/37/570311637.db2.gz NXVRBIFGTNCRQI-IBGZPJMESA-N 0 3 396.531 4.491 40 70 GIIBHN CCSc1ccccc1C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217036837 570312515 /nfs/dbraw/zinc/31/25/15/570312515.db2.gz QTOMLLBJZNZGKY-UHFFFAOYSA-N 0 3 384.545 4.202 40 70 GIIBHN O=C(NCCCN1CCCc2ccccc21)c1ccc(CN2CCCCC2)cc1 ZINC000218614080 136203837 /nfs/dbraw/zinc/20/38/37/136203837.db2.gz YVFUFOZWHHWUAG-UHFFFAOYSA-N 0 3 391.559 4.245 40 70 GIIBHN Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1 ZINC000217032986 570312037 /nfs/dbraw/zinc/31/20/37/570312037.db2.gz HRWHFMCCJXVVES-SFHVURJKSA-N 0 3 382.504 4.182 40 70 GIIBHN CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034247 570312273 /nfs/dbraw/zinc/31/22/73/570312273.db2.gz RZHSHYSRINISGY-HXUWFJFHSA-N 0 3 386.467 4.095 40 70 GIIBHN CN1CCC(Oc2ccc(CNC(=O)/C=C/c3ccccc3Cl)cc2)CC1 ZINC000216926578 570309638 /nfs/dbraw/zinc/30/96/38/570309638.db2.gz SCEVLJACWOIYHN-DHZHZOJOSA-N 0 3 384.907 4.143 40 70 GIIBHN Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217033517 211746409 /nfs/dbraw/zinc/74/64/09/211746409.db2.gz PDLBANNCEJSHMB-GOSISDBHSA-N 0 3 382.504 4.182 40 70 GIIBHN Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1C ZINC000217032509 570312030 /nfs/dbraw/zinc/31/20/30/570312030.db2.gz KPTYCFLNTFUQHG-SFHVURJKSA-N 0 3 382.504 4.182 40 70 GIIBHN CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034776 211747017 /nfs/dbraw/zinc/74/70/17/211747017.db2.gz USUMMPMDIIJRNX-QFIPXVFZSA-N 0 3 382.504 4.264 40 70 GIIBHN CN1CCC(Oc2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)CC1 ZINC000217019295 570311405 /nfs/dbraw/zinc/31/14/05/570311405.db2.gz VJGRTLSZSRURAZ-UHFFFAOYSA-N 0 3 388.508 4.171 40 70 GIIBHN CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217025608 570311565 /nfs/dbraw/zinc/31/15/65/570311565.db2.gz NQVRGTRLHGVGBF-NRFANRHFSA-N 0 3 382.504 4.264 40 70 GIIBHN C[C@H](SCc1ccccc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216929374 570309497 /nfs/dbraw/zinc/30/94/97/570309497.db2.gz RQIUFLWTGBJUNC-SFHVURJKSA-N 0 3 398.572 4.098 40 70 GIIBHN CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023682 570311399 /nfs/dbraw/zinc/31/13/99/570311399.db2.gz AARXJXCECXXLRJ-QGZVFWFLSA-N 0 3 382.504 4.128 40 70 GIIBHN Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217033478 211746750 /nfs/dbraw/zinc/74/67/50/211746750.db2.gz PDLBANNCEJSHMB-SFHVURJKSA-N 0 3 382.504 4.182 40 70 GIIBHN COc1cccc2cc(C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)oc21 ZINC000218620481 570338371 /nfs/dbraw/zinc/33/83/71/570338371.db2.gz VSZNKKNTZQZLGJ-UHFFFAOYSA-N 0 3 380.444 4.167 40 70 GIIBHN Cc1ccc(S[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216930700 570309344 /nfs/dbraw/zinc/30/93/44/570309344.db2.gz SXNISZTYVPFSPI-SFHVURJKSA-N 0 3 398.572 4.265 40 70 GIIBHN Cc1ccc(S[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216930724 570309439 /nfs/dbraw/zinc/30/94/39/570309439.db2.gz SXNISZTYVPFSPI-GOSISDBHSA-N 0 3 398.572 4.265 40 70 GIIBHN Cc1ccccc1CSCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216928378 570309629 /nfs/dbraw/zinc/30/96/29/570309629.db2.gz IILILEFVBTXWFC-UHFFFAOYSA-N 0 3 384.545 4.340 40 70 GIIBHN CN1CCC(Oc2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000217011172 570311118 /nfs/dbraw/zinc/31/11/18/570311118.db2.gz JPEOHDQPDMCYBV-UHFFFAOYSA-N 0 3 396.531 4.475 40 70 GIIBHN Cc1cccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1C ZINC000217025306 570311576 /nfs/dbraw/zinc/31/15/76/570311576.db2.gz ZPFVOHZYZCNYNI-GOSISDBHSA-N 0 3 382.504 4.182 40 70 GIIBHN C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216945848 570310039 /nfs/dbraw/zinc/31/00/39/570310039.db2.gz HGZRIKIBPXNGKX-OAHLLOKOSA-N 0 3 388.895 4.219 40 70 GIIBHN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1C ZINC000217025265 570311391 /nfs/dbraw/zinc/31/13/91/570311391.db2.gz ZPFVOHZYZCNYNI-SFHVURJKSA-N 0 3 382.504 4.182 40 70 GIIBHN C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023241 570311581 /nfs/dbraw/zinc/31/15/81/570311581.db2.gz MIRCJDLTGXLYPE-OAHLLOKOSA-N 0 3 388.895 4.219 40 70 GIIBHN CN1CCC(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216925837 570309485 /nfs/dbraw/zinc/30/94/85/570309485.db2.gz RBTZJHQGVMZQOQ-UHFFFAOYSA-N 0 3 389.293 4.174 40 70 GIIBHN Cc1ccc(OCCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216946624 570310360 /nfs/dbraw/zinc/31/03/60/570310360.db2.gz VBBTUGKBVXLJEX-UHFFFAOYSA-N 0 3 382.504 4.266 40 70 GIIBHN C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216945867 570309909 /nfs/dbraw/zinc/30/99/09/570309909.db2.gz HGZRIKIBPXNGKX-HNNXBMFYSA-N 0 3 388.895 4.219 40 70 GIIBHN Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217012314 570311110 /nfs/dbraw/zinc/31/11/10/570311110.db2.gz WTYQJWBNBKGIRC-UHFFFAOYSA-N 0 3 382.504 4.102 40 70 GIIBHN Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217024483 570311642 /nfs/dbraw/zinc/31/16/42/570311642.db2.gz NXVRBIFGTNCRQI-LJQANCHMSA-N 0 3 396.531 4.491 40 70 GIIBHN CN1CCC(Oc2ccc(CNC(=O)CCSCc3ccccc3)cc2)CC1 ZINC000217014007 570311211 /nfs/dbraw/zinc/31/12/11/570311211.db2.gz CKKRFFILOQKYTH-UHFFFAOYSA-N 0 3 398.572 4.099 40 70 GIIBHN Cc1ccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1 ZINC000217033028 570311839 /nfs/dbraw/zinc/31/18/39/570311839.db2.gz HRWHFMCCJXVVES-GOSISDBHSA-N 0 3 382.504 4.182 40 70 GIIBHN CC(C)c1ccc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217011986 570311254 /nfs/dbraw/zinc/31/12/54/570311254.db2.gz OXUIFUDRFYIPSP-UHFFFAOYSA-N 0 3 382.504 4.301 40 70 GIIBHN CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026709 570311847 /nfs/dbraw/zinc/31/18/47/570311847.db2.gz BDTNGSRVIOBFCD-OAQYLSRUSA-N 0 3 386.467 4.095 40 70 GIIBHN