smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CC/N=C/c1ccccc1[O-] 840704726 582534691 /nfs/dbraw/zinc/53/46/91/582534691.db2.gz AMBNIDYHDCJMJO-UKTHLTGXSA-N -1 3 189.258 2.777 20 30 AFEDHM C=C(CC)C/N=C\c1ccccc1[O-] 840710040 582537330 /nfs/dbraw/zinc/53/73/30/582537330.db2.gz NTRDDJDVNOWKPQ-LCYFTJDESA-N -1 3 189.258 2.777 20 30 AFEDHM C=C(CC)C/N=C/c1ccccc1[O-] 840710042 582537855 /nfs/dbraw/zinc/53/78/55/582537855.db2.gz NTRDDJDVNOWKPQ-UKTHLTGXSA-N -1 3 189.258 2.777 20 30 AFEDHM CC1(C)C[C@@H]1/N=C\c1ccccc1[O-] 840712116 582538447 /nfs/dbraw/zinc/53/84/47/582538447.db2.gz WBFLNNIIHCZKPM-LFTLCWSBSA-N -1 3 189.258 2.610 20 30 AFEDHM CC1(C)C[C@@H]1/N=C/c1ccccc1[O-] 840712117 582538475 /nfs/dbraw/zinc/53/84/75/582538475.db2.gz WBFLNNIIHCZKPM-ZWSXMNCCSA-N -1 3 189.258 2.610 20 30 AFEDHM CC1CC(/N=C\c2ccccc2[O-])C1 751891197 582542694 /nfs/dbraw/zinc/54/26/94/582542694.db2.gz WGJNTVPLCQMVKJ-JYRVWZFOSA-N -1 3 189.258 2.610 20 30 AFEDHM CC1CC(/N=C/c2ccccc2[O-])C1 751891200 582542784 /nfs/dbraw/zinc/54/27/84/582542784.db2.gz WGJNTVPLCQMVKJ-MDWZMJQESA-N -1 3 189.258 2.610 20 30 AFEDHM CCCCN([O-])C(=O)CCC1(C)CC1 900683113 582575836 /nfs/dbraw/zinc/57/58/36/582575836.db2.gz VHQYBFXLUZENHQ-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM C=C[C@H](CC)CC(=O)N([O-])CCCC 900682699 582576077 /nfs/dbraw/zinc/57/60/77/582576077.db2.gz OUEUGNUVTXYGSQ-SNVBAGLBSA-N -1 3 199.294 2.607 20 30 AFEDHM C=C[C@@H](CC)CC(=O)N([O-])CCCC 900682698 582576192 /nfs/dbraw/zinc/57/61/92/582576192.db2.gz OUEUGNUVTXYGSQ-JTQLQIEISA-N -1 3 199.294 2.607 20 30 AFEDHM CCCCCC(=O)N([O-])CCCC 904209212 582632435 /nfs/dbraw/zinc/63/24/35/582632435.db2.gz WONMCNFALPIAFN-UHFFFAOYSA-N -1 3 187.283 2.585 20 30 AFEDHM CCCCN([O-])C(=O)C1(CC)CCC1 904210148 582632926 /nfs/dbraw/zinc/63/29/26/582632926.db2.gz HLCRNISNNZKUAN-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM CCCCN([O-])C(=O)CCC1CCC1 904210097 582633203 /nfs/dbraw/zinc/63/32/03/582633203.db2.gz FXHJWHBYTYCYJU-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM CCCCN([O-])C(=O)C1CCCCC1 904208440 582633216 /nfs/dbraw/zinc/63/32/16/582633216.db2.gz ZQVNAMLLWKTDJM-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM CCCCN([O-])C(=O)CC1CCCC1 904207900 582633294 /nfs/dbraw/zinc/63/32/94/582633294.db2.gz HMDBTNSMMPNYCZ-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM CCCCN([O-])C(=O)CCCC1CC1 904212322 582633466 /nfs/dbraw/zinc/63/34/66/582633466.db2.gz DEQQCTCJWYHGHI-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM C=C(C)C(C)(C)C(=O)N([O-])CCCC 904214577 582633471 /nfs/dbraw/zinc/63/34/71/582633471.db2.gz DUDHAEIXPLBGNG-UHFFFAOYSA-N -1 3 199.294 2.607 20 30 AFEDHM C=CCC(C)(C)C(=O)N([O-])CCCC 904213642 582633556 /nfs/dbraw/zinc/63/35/56/582633556.db2.gz VPEMFJRFLKLSEE-UHFFFAOYSA-N -1 3 199.294 2.607 20 30 AFEDHM CCCCN([O-])C(=O)C1(CCC)CC1 904212866 582633687 /nfs/dbraw/zinc/63/36/87/582633687.db2.gz VRMJBQUVRXZDSK-UHFFFAOYSA-N -1 3 199.294 2.585 20 30 AFEDHM C=C[C@](C)(CC)C(=O)N([O-])CCCC 904212258 582633696 /nfs/dbraw/zinc/63/36/96/582633696.db2.gz CEJGQFAPRNYOQE-LLVKDONJSA-N -1 3 199.294 2.607 20 30 AFEDHM C=CC(C)(C)CC(=O)N([O-])CCCC 904216112 582633839 /nfs/dbraw/zinc/63/38/39/582633839.db2.gz XZAUAUUDYFXYJN-UHFFFAOYSA-N -1 3 199.294 2.607 20 30 AFEDHM CCCCN([O-])C(=O)C1=CCCCC1 904212272 582633978 /nfs/dbraw/zinc/63/39/78/582633978.db2.gz CIOMNOHBXSMWAG-UHFFFAOYSA-N -1 3 197.278 2.505 20 30 AFEDHM C=C[C@@](C)(CC)C(=O)N([O-])CCCC 904212259 582634035 /nfs/dbraw/zinc/63/40/35/582634035.db2.gz CEJGQFAPRNYOQE-NSHDSACASA-N -1 3 199.294 2.607 20 30 AFEDHM CC(=NOC(C)C)c1sccc1[O-] 835003068 582670378 /nfs/dbraw/zinc/67/03/78/582670378.db2.gz QYQJDCNWMWORTF-UHFFFAOYSA-N -1 3 199.275 2.603 20 30 AFEDHM CC(=NOC(C)C)c1ccc([O-])cc1 835004459 582670733 /nfs/dbraw/zinc/67/07/33/582670733.db2.gz UWPRJGMKCWJZEM-UHFFFAOYSA-N -1 3 193.246 2.541 20 30 AFEDHM CC(=NOC(C)C)c1ccccc1[O-] 835004236 582670852 /nfs/dbraw/zinc/67/08/52/582670852.db2.gz PBKZEIGHWFXZTN-UHFFFAOYSA-N -1 3 193.246 2.541 20 30 AFEDHM CCCON=C(C)c1sccc1[O-] 842551559 582682208 /nfs/dbraw/zinc/68/22/08/582682208.db2.gz AWNQCKKLBYQWPM-UHFFFAOYSA-N -1 3 199.275 2.604 20 30 AFEDHM [O-]c1ccccc1/C=N\CCC1CC1 743045013 582737413 /nfs/dbraw/zinc/73/74/13/582737413.db2.gz WJVHJLRODRSESN-LCYFTJDESA-N -1 3 189.258 2.611 20 30 AFEDHM [O-]c1ccccc1/C=N/CCC1CC1 743045014 582737430 /nfs/dbraw/zinc/73/74/30/582737430.db2.gz WJVHJLRODRSESN-UKTHLTGXSA-N -1 3 189.258 2.611 20 30 AFEDHM [O-]c1ccccc1/C=N\C1CC=CC1 759643565 582804492 /nfs/dbraw/zinc/80/44/92/582804492.db2.gz NLIBSEKVBZXEDM-LCYFTJDESA-N -1 3 187.242 2.530 20 30 AFEDHM [O-]c1ccccc1/C=N/C1CC=CC1 759643576 582804522 /nfs/dbraw/zinc/80/45/22/582804522.db2.gz NLIBSEKVBZXEDM-UKTHLTGXSA-N -1 3 187.242 2.530 20 30 AFEDHM CC(C)=CC/N=C\c1ccccc1[O-] 790100308 582907999 /nfs/dbraw/zinc/90/79/99/582907999.db2.gz IDIQGTWWBFCJNK-LCYFTJDESA-N -1 3 189.258 2.777 20 30 AFEDHM CC(C)=CC/N=C/c1ccccc1[O-] 790100309 582908200 /nfs/dbraw/zinc/90/82/00/582908200.db2.gz IDIQGTWWBFCJNK-UKTHLTGXSA-N -1 3 189.258 2.777 20 30 AFEDHM CC[C@@H]1C[C@H]1/N=C/c1ccccc1[O-] 797784875 582929164 /nfs/dbraw/zinc/92/91/64/582929164.db2.gz MFXLRVOXBUJVGO-QMJOALNRSA-N -1 3 189.258 2.610 20 30 AFEDHM CC[C@@H]1C[C@H]1/N=C\c1ccccc1[O-] 797784874 582929352 /nfs/dbraw/zinc/92/93/52/582929352.db2.gz MFXLRVOXBUJVGO-ANYQKZHNSA-N -1 3 189.258 2.610 20 30 AFEDHM CCCON=C(C)c1ccccc1[O-] 842565708 582960083 /nfs/dbraw/zinc/96/00/83/582960083.db2.gz LXCSDTZYGVRAFD-UHFFFAOYSA-N -1 3 193.246 2.543 20 30 AFEDHM C=CCO[N-]C(=O)CCCCCCC 837043046 583104434 /nfs/dbraw/zinc/10/44/34/583104434.db2.gz JYSQWHGLVJLTMB-UHFFFAOYSA-N -1 3 199.294 2.581 20 30 AFEDHM CC/C=C/C/N=C\c1ccccc1[O-] 840707611 583110466 /nfs/dbraw/zinc/11/04/66/583110466.db2.gz QBCZTBZRVIUNST-CKCMKAJTSA-N -1 3 189.258 2.777 20 30 AFEDHM CC/C=C\C/N=C\c1ccccc1[O-] 840707614 583110547 /nfs/dbraw/zinc/11/05/47/583110547.db2.gz QBCZTBZRVIUNST-YEVLXCOJSA-N -1 3 189.258 2.777 20 30 AFEDHM CC/C=C\C/N=C/c1ccccc1[O-] 840707612 583110568 /nfs/dbraw/zinc/11/05/68/583110568.db2.gz QBCZTBZRVIUNST-HGUQHVECSA-N -1 3 189.258 2.777 20 30 AFEDHM CC/C=C/C/N=C/c1ccccc1[O-] 840707613 583110606 /nfs/dbraw/zinc/11/06/06/583110606.db2.gz QBCZTBZRVIUNST-WKYGXXPFSA-N -1 3 189.258 2.777 20 30 AFEDHM CCCON=C(C)c1ccc([O-])cc1 842565685 583127901 /nfs/dbraw/zinc/12/79/01/583127901.db2.gz KXOPOYMQFHDECP-UHFFFAOYSA-N -1 3 193.246 2.543 20 30 AFEDHM C=C[C@H](C)O[N-]C(=O)CCCCCC 846545802 583156498 /nfs/dbraw/zinc/15/64/98/583156498.db2.gz ZDYKYNCJJICILH-JTQLQIEISA-N -1 3 199.294 2.579 20 30 AFEDHM C=C(C)CO[N-]C(=O)CCCCCC 846537155 583155324 /nfs/dbraw/zinc/15/53/24/583155324.db2.gz FSPACQXZRREYNT-UHFFFAOYSA-N -1 3 199.294 2.581 20 30 AFEDHM C=C[C@@H](C)O[N-]C(=O)CCCCCC 846545803 583156149 /nfs/dbraw/zinc/15/61/49/583156149.db2.gz ZDYKYNCJJICILH-SNVBAGLBSA-N -1 3 199.294 2.579 20 30 AFEDHM C=CCCO[N-]C(=O)CCCCCC 856029755 583254139 /nfs/dbraw/zinc/25/41/39/583254139.db2.gz BPTOYXIYDNWXFD-UHFFFAOYSA-N -1 3 199.294 2.581 20 30 AFEDHM [O-]c1ccc(Cl)cc1/C=N\C1CC1 308213436 697761113 /nfs/dbraw/zinc/76/11/13/697761113.db2.gz HQNUBQXBUIJTHA-SDQBBNPISA-N -1 3 195.649 2.627 20 30 AFEDHM Cc1cc(C)c(/C(Cl)=N/[O-])c(C)c1 91301984 343677540 /nfs/dbraw/zinc/67/75/40/343677540.db2.gz RSBLFMOUHJTMKH-BENRWUELSA-N -1 3 197.665 2.986 20 30 AFEDHM C[C@@H](S)c1ccc([O-])cc1F 235303276 344742172 /nfs/dbraw/zinc/74/21/72/344742172.db2.gz DBYMXDLTRSEWNL-RXMQYKEDSA-N -1 3 172.224 2.522 20 30 AFEDHM C[C@H](S)c1ccc([O-])cc1F 235566159 344756006 /nfs/dbraw/zinc/75/60/06/344756006.db2.gz DBYMXDLTRSEWNL-YFKPBYRVSA-N -1 3 172.224 2.522 20 30 AFEDHM [O-]c1ccc(Cl)cc1/C=N/C1CC1 306396320 345258191 /nfs/dbraw/zinc/25/81/91/345258191.db2.gz HQNUBQXBUIJTHA-WUXMJOGZSA-N -1 3 195.649 2.627 20 30 AFEDHM