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(=N\c1ccc(C)cc1)c1ccc([O-])cc1O ZINC000000360859 323026608 /nfs/dbraw/zinc/02/66/08/323026608.db2.gz ZDJHSUJWZSRHBN-LFIBNONCSA-N -1 3 241.290 3.547 40 30 BHEBHM C/C(=N\c1ccc(C)cc1)c1ccc(O)cc1[O-] ZINC000000360859 323026607 /nfs/dbraw/zinc/02/66/07/323026607.db2.gz ZDJHSUJWZSRHBN-LFIBNONCSA-N -1 3 241.290 3.547 40 30 BHEBHM [O-]c1ccccc1/N=C/c1ccc(Cl)s1 ZINC000001095156 183299893 /nfs/dbraw/zinc/29/98/93/183299893.db2.gz CHOCBINTQQIRDJ-NTUHNPAUSA-N -1 3 237.711 3.858 40 30 BHEBHM CCCCCCC(=O)/C=C/c1ccccc1[O-] ZINC000001563376 383905519 /nfs/dbraw/zinc/90/55/19/383905519.db2.gz RFGHUKFHHNQEIC-VAWYXSNFSA-N -1 3 232.323 3.945 40 30 BHEBHM [O-]/N=C1/C=C/C(=C/c2ccccc2)c2ccccc21 ZINC000001579751 383907669 /nfs/dbraw/zinc/90/76/69/383907669.db2.gz KNWPOIRDTSLMJS-XZXDJJJYSA-N -1 3 247.297 3.975 40 30 BHEBHM CC(C)Cc1cc(C#N)cc(C(C)(C)C)c1[O-] ZINC000001737581 357444300 /nfs/dbraw/zinc/44/43/00/357444300.db2.gz YZVFZMPIIHLMEX-UHFFFAOYSA-N -1 3 231.339 3.760 40 30 BHEBHM Cc1ccc(/N=C/c2ccc([O-])cc2)c(C)c1 ZINC000003100018 178360076 /nfs/dbraw/zinc/36/00/76/178360076.db2.gz ODCUYUWTJFISGI-MHWRWJLKSA-N -1 3 225.291 3.760 40 30 BHEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccncc1 ZINC000003145546 183284698 /nfs/dbraw/zinc/28/46/98/183284698.db2.gz KDENKZSIDMLZSZ-WOJGMQOQSA-N -1 3 248.285 3.691 40 30 BHEBHM [O-]c1c(/C=N/c2ccccn2)ccc2ccccc21 ZINC000005338608 183253004 /nfs/dbraw/zinc/25/30/04/183253004.db2.gz HNHCMIAPOXKFGT-WOJGMQOQSA-N -1 3 248.285 3.691 40 30 BHEBHM CCCC/N=C(\CC)c1ccc(C)cc1[O-] ZINC000005397616 342763370 /nfs/dbraw/zinc/76/33/70/342763370.db2.gz RXJZXPSFVKFYJR-FYWRMAATSA-N -1 3 219.328 3.700 40 30 BHEBHM CCCCCCc1ccc(O)c(/C(C)=N/[O-])c1 ZINC000005418494 342763647 /nfs/dbraw/zinc/76/36/47/342763647.db2.gz QMAIVOJOLNKKFS-RVDMUPIBSA-N -1 3 235.327 3.713 40 30 BHEBHM Cc1cccc(/N=C/c2ccc([O-])cc2)c1C ZINC000005419197 342763613 /nfs/dbraw/zinc/76/36/13/342763613.db2.gz OTARXAWRNDMASH-MHWRWJLKSA-N -1 3 225.291 3.760 40 30 BHEBHM [O-]/N=C1/C[C@@H]2CCCc3ccc4cccc1c4c32 ZINC000006513627 384156035 /nfs/dbraw/zinc/15/60/35/384156035.db2.gz DPFZBMDNGHKSCI-SEQUMDBASA-N -1 3 237.302 3.842 40 30 BHEBHM [O-]/N=C1/C[C@H]2CCCc3ccc4cccc1c4c32 ZINC000006513628 384155943 /nfs/dbraw/zinc/15/59/43/384155943.db2.gz DPFZBMDNGHKSCI-OFWFEXPASA-N -1 3 237.302 3.842 40 30 BHEBHM CCCCCCC(=N\[O-])/C(=N/O)c1ccccc1 ZINC000006756189 342782210 /nfs/dbraw/zinc/78/22/10/342782210.db2.gz NSQXLZJMODVUFA-WXUKJITCSA-N -1 3 248.326 3.666 40 30 BHEBHM [O-]/N=C\c1c2ccccc2cc2ccccc21 ZINC000008614848 384205760 /nfs/dbraw/zinc/20/57/60/384205760.db2.gz HLGMTCSSRBPNOQ-YBEGLDIGSA-N -1 3 221.259 3.801 40 30 BHEBHM [O-]/N=C1/C=C/C(=C\c2ccccc2)c2ccccc21 ZINC000008659433 384206449 /nfs/dbraw/zinc/20/64/49/384206449.db2.gz KNWPOIRDTSLMJS-MFPADABJSA-N -1 3 247.297 3.975 40 30 BHEBHM [O-]/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000011993641 384307283 /nfs/dbraw/zinc/30/72/83/384307283.db2.gz XLAAMNHYXQWXPI-OQLLNIDSSA-N -1 3 247.681 3.940 40 30 BHEBHM [O-]/N=C(\c1ccccc1)c1ccccc1Cl ZINC000016450759 384459409 /nfs/dbraw/zinc/45/94/09/384459409.db2.gz VZGCWPMHKLHOAG-FYWRMAATSA-N -1 3 231.682 3.567 40 30 BHEBHM CCOc1ccccc1/N=C\c1ccccc1[O-] ZINC000016951227 342917840 /nfs/dbraw/zinc/91/78/40/342917840.db2.gz VDAGZXHWTUAWMX-WJDWOHSUSA-N -1 3 241.290 3.542 40 30 BHEBHM CCOc1cccc(/N=C\c2ccccc2[O-])c1 ZINC000016951228 342917888 /nfs/dbraw/zinc/91/78/88/342917888.db2.gz PBYIZEBVMDQNOI-WJDWOHSUSA-N -1 3 241.290 3.542 40 30 BHEBHM [O-]c1ccccc1/N=C/C1CCCCC1 ZINC000016982790 183300074 /nfs/dbraw/zinc/30/00/74/183300074.db2.gz YHNKWWLCJIXPBF-GXDHUFHOSA-N -1 3 203.285 3.675 40 30 BHEBHM Cc1ccc(S/N=C\c2ccccc2[O-])cc1 ZINC000017021628 187252108 /nfs/dbraw/zinc/25/21/08/187252108.db2.gz KBLQWCDXMGHPQM-GDNBJRDFSA-N -1 3 243.331 3.827 40 30 BHEBHM C/C(=N/Sc1ccccc1)c1ccccc1[O-] ZINC000017021633 188107516 /nfs/dbraw/zinc/10/75/16/188107516.db2.gz FZQHKTWODYUMLV-PTNGSMBKSA-N -1 3 243.331 3.909 40 30 BHEBHM CSc1ccccc1/C=N/c1ccccc1[O-] ZINC000017043845 342919890 /nfs/dbraw/zinc/91/98/90/342919890.db2.gz IBMAISZHGKJYHR-XNTDXEJSSA-N -1 3 243.331 3.865 40 30 BHEBHM CCCCCCC(=O)/C=C\c1ccccc1[O-] ZINC000017064687 384479066 /nfs/dbraw/zinc/47/90/66/384479066.db2.gz RFGHUKFHHNQEIC-QXMHVHEDSA-N -1 3 232.323 3.945 40 30 BHEBHM [O-]c1ccc(/N=C\c2ccc3ccccc3n2)cc1 ZINC000017146748 183267113 /nfs/dbraw/zinc/26/71/13/183267113.db2.gz XQXAADBJDAERBP-BOPFTXTBSA-N -1 3 248.285 3.691 40 30 BHEBHM C/C(=N\[O-])c1ccc(Oc2ccccc2)cc1 ZINC000017301004 342923161 /nfs/dbraw/zinc/92/31/61/342923161.db2.gz JUAZJCZQQVIGSY-RVDMUPIBSA-N -1 3 227.263 3.677 40 30 BHEBHM [O-]/N=C1\c2ccccc2-c2ccc(Cl)cc21 ZINC000017421977 384489956 /nfs/dbraw/zinc/48/99/56/384489956.db2.gz FAPFNZRRDXUJKF-FYWRMAATSA-N -1 3 229.666 3.547 40 30 BHEBHM [O-]c1ccccc1/C=N/c1cnc2ccccc2c1 ZINC000017425515 183300528 /nfs/dbraw/zinc/30/05/28/183300528.db2.gz ORSPJBCSWFMOPT-LICLKQGHSA-N -1 3 248.285 3.691 40 30 BHEBHM CCOc1ccc(/N=C/c2ccccc2)c([O-])c1 ZINC000017781809 342928348 /nfs/dbraw/zinc/92/83/48/342928348.db2.gz HSFQWXMPAASDSC-LFIBNONCSA-N -1 3 241.290 3.542 40 30 BHEBHM [O-]c1ccccc1/N=C/c1ccc(Cl)cc1 ZINC000018045479 183300768 /nfs/dbraw/zinc/30/07/68/183300768.db2.gz APRQRRDWZCCWRO-OQLLNIDSSA-N -1 3 231.682 3.796 40 30 BHEBHM [O-]/N=C1/c2ccccc2-c2cccc(Cl)c21 ZINC000022241209 181827283 /nfs/dbraw/zinc/82/72/83/181827283.db2.gz VSDHAFYFFCGKMK-SQFISAMPSA-N -1 3 229.666 3.547 40 30 BHEBHM C/C(=N\Sc1ccccc1)c1ccccc1[O-] ZINC000033849276 385270199 /nfs/dbraw/zinc/27/01/99/385270199.db2.gz FZQHKTWODYUMLV-RVDMUPIBSA-N -1 3 243.331 3.909 40 30 BHEBHM [O-]c1ccccc1/C=N\c1ccc(Cl)cc1 ZINC000098044824 183300399 /nfs/dbraw/zinc/30/03/99/183300399.db2.gz OZLVEHYXNFJUFS-DHDCSXOGSA-N -1 3 231.682 3.796 40 30 BHEBHM O=C1CCCC([O-])=C1c1ccc2ccccc2c1 ZINC000100040586 385681170 /nfs/dbraw/zinc/68/11/70/385681170.db2.gz PPESQWNRCBVZHX-UHFFFAOYSA-N -1 3 238.286 3.862 40 30 BHEBHM C/C(=N\C1CCCCC1)c1ccccc1[O-] ZINC000100136615 191116998 /nfs/dbraw/zinc/11/69/98/191116998.db2.gz ZCCKPCBSASQBNL-RVDMUPIBSA-N -1 3 217.312 3.534 40 30 in-vitro BHEBHM O=C1C(C2CCCCC2)=C([O-])[C@@H]2CCCC[C@H]12 ZINC000100238338 384626352 /nfs/dbraw/zinc/62/63/52/384626352.db2.gz DFYBCZSXRSGTBE-NEPJUHHUSA-N -1 3 234.339 3.768 40 30 BHEBHM CCOc1ccc(/N=C\c2ccccc2)c([O-])c1 ZINC000100344943 384635769 /nfs/dbraw/zinc/63/57/69/384635769.db2.gz HSFQWXMPAASDSC-WJDWOHSUSA-N -1 3 241.290 3.542 40 30 BHEBHM [O-]c1ccccc1/N=C\c1ccc(Cl)cc1 ZINC000100357443 183300124 /nfs/dbraw/zinc/30/01/24/183300124.db2.gz APRQRRDWZCCWRO-DHDCSXOGSA-N -1 3 231.682 3.796 40 30 BHEBHM [O-]c1ccccc1/N=C\c1ccccc1Cl ZINC000100372789 183300022 /nfs/dbraw/zinc/30/00/22/183300022.db2.gz FXGMXVFSQYHGIU-DHDCSXOGSA-N -1 3 231.682 3.796 40 30 BHEBHM [O-]c1ccc(/N=C\c2ccccc2Cl)cc1 ZINC000100518891 183267806 /nfs/dbraw/zinc/26/78/06/183267806.db2.gz UXMPGVPZJQOWAF-DHDCSXOGSA-N -1 3 231.682 3.796 40 30 BHEBHM [O-]c1ccc(/N=C/c2ccc3ccccc3n2)cc1 ZINC000100676813 183267798 /nfs/dbraw/zinc/26/77/98/183267798.db2.gz XQXAADBJDAERBP-GZTJUZNOSA-N -1 3 248.285 3.691 40 30 BHEBHM Cc1ccc(C)c(/N=C\c2ccccc2[O-])c1 ZINC000101439892 384408726 /nfs/dbraw/zinc/40/87/26/384408726.db2.gz QPXQTGFTSHXDAJ-YBEGLDIGSA-N -1 3 225.291 3.760 40 30 BHEBHM Cc1ccc(/N=C\c2ccccc2[O-])cc1C ZINC000101929616 178360220 /nfs/dbraw/zinc/36/02/20/178360220.db2.gz UMZBCFICQFILIB-YBEGLDIGSA-N -1 3 225.291 3.760 40 30 BHEBHM Cc1cccc(C)c1/N=C/c1ccccc1[O-] ZINC000103011084 179029005 /nfs/dbraw/zinc/02/90/05/179029005.db2.gz GZIINMPSUAXFFL-MHWRWJLKSA-N -1 3 225.291 3.760 40 30 BHEBHM Cc1ccc(S/N=C/c2ccccc2[O-])cc1 ZINC000103835987 187291776 /nfs/dbraw/zinc/29/17/76/187291776.db2.gz KBLQWCDXMGHPQM-XNTDXEJSSA-N -1 3 243.331 3.827 40 30 BHEBHM [O-]/N=C1\c2ccccc2-c2cccc(Cl)c21 ZINC000104083386 384797198 /nfs/dbraw/zinc/79/71/98/384797198.db2.gz VSDHAFYFFCGKMK-FYWRMAATSA-N -1 3 229.666 3.547 40 30 BHEBHM [O-]/N=C1/c2ccccc2-c2ccc(Cl)cc21 ZINC000104083389 384796992 /nfs/dbraw/zinc/79/69/92/384796992.db2.gz FAPFNZRRDXUJKF-SQFISAMPSA-N -1 3 229.666 3.547 40 30 BHEBHM [O-]c1ccccc1/C=N\c1cnc2ccccc2c1 ZINC000104088855 183299310 /nfs/dbraw/zinc/29/93/10/183299310.db2.gz ORSPJBCSWFMOPT-YVLHZVERSA-N -1 3 248.285 3.691 40 30 BHEBHM CCOc1ccccc1/N=C/c1ccccc1[O-] ZINC000104121156 384801946 /nfs/dbraw/zinc/80/19/46/384801946.db2.gz VDAGZXHWTUAWMX-LFIBNONCSA-N -1 3 241.290 3.542 40 30 BHEBHM CCOc1cccc(/N=C/c2ccccc2[O-])c1 ZINC000104121163 384802399 /nfs/dbraw/zinc/80/23/99/384802399.db2.gz PBYIZEBVMDQNOI-LFIBNONCSA-N -1 3 241.290 3.542 40 30 BHEBHM [O-]c1ccccc1/N=C\C1CCCCC1 ZINC000104142782 183299514 /nfs/dbraw/zinc/29/95/14/183299514.db2.gz YHNKWWLCJIXPBF-UVTDQMKNSA-N -1 3 203.285 3.675 40 30 BHEBHM CSc1ccccc1/C=N\c1ccccc1[O-] ZINC000104182398 384807805 /nfs/dbraw/zinc/80/78/05/384807805.db2.gz IBMAISZHGKJYHR-GDNBJRDFSA-N -1 3 243.331 3.865 40 30 BHEBHM [O-]/N=C1\C=C/C(=C/c2ccccc2)c2ccccc21 ZINC000104223747 384814016 /nfs/dbraw/zinc/81/40/16/384814016.db2.gz KNWPOIRDTSLMJS-QBTFKDRQSA-N -1 3 247.297 3.975 40 30 BHEBHM [O-]/N=C1\C=C/C(=C\c2ccccc2)c2ccccc21 ZINC000104223753 384814632 /nfs/dbraw/zinc/81/46/32/384814632.db2.gz KNWPOIRDTSLMJS-OIEXXJIVSA-N -1 3 247.297 3.975 40 30 BHEBHM [O-]/N=C1\C[C@@H]2CCCc3ccc4cccc1c4c32 ZINC000104259197 398324286 /nfs/dbraw/zinc/32/42/86/398324286.db2.gz DPFZBMDNGHKSCI-KNEMVRMJSA-N -1 3 237.302 3.842 40 30 BHEBHM [O-]/N=C1\C[C@H]2CCCc3ccc4cccc1c4c32 ZINC000104259202 398324182 /nfs/dbraw/zinc/32/41/82/398324182.db2.gz DPFZBMDNGHKSCI-YVYFARNLSA-N -1 3 237.302 3.842 40 30 BHEBHM C[C@H](/C(=N\[O-])c1ccccc1)c1ccccc1 ZINC000104354258 384824776 /nfs/dbraw/zinc/82/47/76/384824776.db2.gz YTKPYWFDRHHTTK-VVLLMFOMSA-N -1 3 225.291 3.669 40 30 BHEBHM C[C@@H](/C(=N\[O-])c1ccccc1)c1ccccc1 ZINC000104354262 384824837 /nfs/dbraw/zinc/82/48/37/384824837.db2.gz YTKPYWFDRHHTTK-IUDBQGPFSA-N -1 3 225.291 3.669 40 30 BHEBHM C/C(=N/[O-])c1ccc(Oc2ccccc2)cc1 ZINC000104357619 384825276 /nfs/dbraw/zinc/82/52/76/384825276.db2.gz JUAZJCZQQVIGSY-PTNGSMBKSA-N -1 3 227.263 3.677 40 30 BHEBHM [O-]c1ccccc1/N=C\c1ccc(Cl)s1 ZINC000107342189 368410940 /nfs/dbraw/zinc/41/09/40/368410940.db2.gz CHOCBINTQQIRDJ-QPEQYQDCSA-N -1 3 237.711 3.858 40 30 BHEBHM [O-]N=Cc1c2ccccc2cc2ccccc21 ZINC000254571834 527643289 /nfs/dbraw/zinc/64/32/89/527643289.db2.gz HLGMTCSSRBPNOQ-UHFFFAOYSA-N -1 3 221.259 3.801 40 30 BHEBHM [O-]c1ccc(/N=C/c2ccc(Cl)s2)cc1 ZINC000408965146 385412800 /nfs/dbraw/zinc/41/28/00/385412800.db2.gz HBCWEZPYTULSIF-NTUHNPAUSA-N -1 3 237.711 3.858 40 30 BHEBHM CCCOc1c(Cl)cc(/C=N/[O-])cc1Cl ZINC000409047136 385461696 /nfs/dbraw/zinc/46/16/96/385461696.db2.gz MWRWJSAEZHSZPT-AWNIVKPZSA-N -1 3 248.109 3.590 40 30 BHEBHM CCn1c(C)cc(/C=N/c2ccc([O-])cc2)c1C ZINC000409066813 385467184 /nfs/dbraw/zinc/46/71/84/385467184.db2.gz CQGRMRAGLAXNSL-MHWRWJLKSA-N -1 3 242.322 3.581 40 30 BHEBHM CCn1c(C)cc(/C=N\c2ccccc2[O-])c1C ZINC000409093944 397760076 /nfs/dbraw/zinc/76/00/76/397760076.db2.gz BWPSIJGRPXMJTP-YBEGLDIGSA-N -1 3 242.322 3.581 40 30 BHEBHM Cc1ccc(C)c(/N=C\c2cccc([O-])c2)c1 ZINC000409199806 385509770 /nfs/dbraw/zinc/50/97/70/385509770.db2.gz DYSGNZKNVBIZBR-YBEGLDIGSA-N -1 3 225.291 3.760 40 30 BHEBHM CCc1ccc(/N=C\c2cccc([O-])c2)cc1 ZINC000409200792 385510301 /nfs/dbraw/zinc/51/03/01/385510301.db2.gz JAGGNWJSJJZPHG-WJDWOHSUSA-N -1 3 225.291 3.705 40 30 BHEBHM Cc1cccc(/N=C\c2cccc([O-])c2)c1C ZINC000409203147 385509394 /nfs/dbraw/zinc/50/93/94/385509394.db2.gz UUIKTBBOZYZUBN-YBEGLDIGSA-N -1 3 225.291 3.760 40 30 BHEBHM Cc1ccc(/N=C\c2cccc([O-])c2)c(C)c1 ZINC000409208511 385508147 /nfs/dbraw/zinc/50/81/47/385508147.db2.gz CQBMUYFGLAXREL-YBEGLDIGSA-N -1 3 225.291 3.760 40 30 BHEBHM CCOc1ccc(/N=C\c2cccc([O-])c2)cc1 ZINC000409209340 385507321 /nfs/dbraw/zinc/50/73/21/385507321.db2.gz DQBRTGCLHQCMFK-WJDWOHSUSA-N -1 3 241.290 3.542 40 30 BHEBHM Cc1ccc(/N=C\c2cccc([O-])c2)cc1C ZINC000409215365 385511736 /nfs/dbraw/zinc/51/17/36/385511736.db2.gz ZRPFPCXBWBBORU-YBEGLDIGSA-N -1 3 225.291 3.760 40 30 BHEBHM Cc1ccc(Sc2ccc(C=N[O-])cc2)cc1 ZINC000409244736 385522767 /nfs/dbraw/zinc/52/27/67/385522767.db2.gz IAMRYFPTOJPOCX-UHFFFAOYSA-N -1 3 243.331 3.954 40 30 BHEBHM