smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C/c1ccco1)c1cc(Cl)c(Cl)cc1O ZINC000008048296 170316262 /nfs/dbraw/zinc/31/62/62/170316262.db2.gz FQGCROLZDPMSSX-ONEGZZNKSA-N 0 2 283.110 4.188 50 30 CIEALN N#Cc1c(SCc2ccccc2)[nH]nc1-c1cccs1 ZINC000009156745 170365268 /nfs/dbraw/zinc/36/52/68/170365268.db2.gz CSXOFEOEURWJKT-UHFFFAOYSA-N 0 2 297.408 4.302 50 30 CIEALN N#Cc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000046259 567816980 /nfs/dbraw/zinc/81/69/80/567816980.db2.gz LUOVJHHSWSYMDD-QGMBQPNBSA-N 0 2 291.137 4.321 50 30 CIEALN Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)nc1 ZINC000013126364 567865382 /nfs/dbraw/zinc/86/53/82/567865382.db2.gz YUVOFHUAXDLFBA-REZTVBANSA-N 0 2 281.142 4.153 50 30 CIEALN Cc1c(Cl)cccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000000273937 567823587 /nfs/dbraw/zinc/82/35/87/567823587.db2.gz YPXQQBAIYPQZNZ-LZYBPNLTSA-N 0 2 290.706 4.013 50 30 CIEALN CN(N=CC1Sc2ccccc2C1=O)c1ccccc1 ZINC000004154943 567856002 /nfs/dbraw/zinc/85/60/02/567856002.db2.gz IJDRJSKUVBLQOG-GZTJUZNOSA-N 0 2 282.368 4.077 50 30 CIEALN CN(N=Cc1sc2ccccc2c1O)c1ccccc1 ZINC000004154943 567856004 /nfs/dbraw/zinc/85/60/04/567856004.db2.gz IJDRJSKUVBLQOG-GZTJUZNOSA-N 0 2 282.368 4.077 50 30 CIEALN O=C(C=Cc1c[nH]c2ccccc12)C=C(O)c1ccccc1 ZINC000100795811 567928937 /nfs/dbraw/zinc/92/89/37/567928937.db2.gz JHVGLDQLTODGLI-XXGYVPGJSA-N 0 2 289.334 4.349 50 30 CIEALN Cc1ccsc1/C=C/C(=O)c1cc(Cl)ccc1O ZINC000007141242 170268681 /nfs/dbraw/zinc/26/86/81/170268681.db2.gz ZNVODTZZGHSAGN-SNAWJCMRSA-N 0 2 278.760 4.312 50 30 CIEALN CCCCCCCCCCSc1nnc(C)c(=O)[nH]1 ZINC000097957240 528126368 /nfs/dbraw/zinc/12/63/68/528126368.db2.gz UXHWSFZAOFGFBB-UHFFFAOYSA-N 0 2 283.441 4.118 50 30 CIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ccccc32)c1 ZINC000000061583 567817463 /nfs/dbraw/zinc/81/74/63/567817463.db2.gz QDWCXYVLYFJRSK-WOJGMQOQSA-N 0 2 292.294 4.204 50 30 CIEALN Cc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1Cl ZINC000004252522 567856293 /nfs/dbraw/zinc/85/62/93/567856293.db2.gz LXIAAMCDAHDXEY-BQYQJAHWSA-N 0 2 272.731 4.250 50 30 CIEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3ccccc3c2)c1O ZINC000004689412 567859320 /nfs/dbraw/zinc/85/93/20/567859320.db2.gz MHATXZSFCIEHCR-WOJGMQOQSA-N 0 2 292.294 4.204 50 30 CIEALN Cc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1O ZINC000072333042 567894844 /nfs/dbraw/zinc/89/48/44/567894844.db2.gz PZVFIOMYGOGDRQ-SOFGYWHQSA-N 0 2 272.731 4.250 50 30 CIEALN ON=C1C[C@H](c2ccc(Cl)cc2)Oc2ccccc21 ZINC000254763940 570301072 /nfs/dbraw/zinc/30/10/72/570301072.db2.gz LNIUSMGRSBSFKY-OAHLLOKOSA-N 0 2 273.719 4.042 50 30 CIEALN Cc1csc([C@@H](C#N)C(=O)c2cc3ccccc3s2)n1 ZINC000041518931 570403982 /nfs/dbraw/zinc/40/39/82/570403982.db2.gz HONXSKSUMKLWPA-NSHDSACASA-N 0 2 298.392 4.156 50 30 CIEALN Cc1csc(C(C#N)C(=O)c2cc3ccccc3s2)n1 ZINC000041518931 570403984 /nfs/dbraw/zinc/40/39/84/570403984.db2.gz HONXSKSUMKLWPA-NSHDSACASA-N 0 2 298.392 4.156 50 30 CIEALN ON=C1C[C@@H](c2ccc(Cl)cc2)Oc2ccccc21 ZINC000254763938 567158904 /nfs/dbraw/zinc/15/89/04/567158904.db2.gz LNIUSMGRSBSFKY-HNNXBMFYSA-N 0 2 273.719 4.042 50 30 CIEALN Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1 ZINC000004252520 567191399 /nfs/dbraw/zinc/19/13/99/567191399.db2.gz WJDZYSGZLCUOCA-SOFGYWHQSA-N 0 2 272.731 4.250 50 30 CIEALN Cc1cc([N+](=O)[O-])cc(/N=C/c2ccc(Cl)cc2)c1O ZINC000095482075 567909419 /nfs/dbraw/zinc/90/94/19/567909419.db2.gz WECWVGAFTYYPKN-LZYBPNLTSA-N 0 2 290.706 4.013 50 30 CIEALN N#Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000100003589 567911649 /nfs/dbraw/zinc/91/16/49/567911649.db2.gz MOFKJBNJSRNGLK-QGMBQPNBSA-N 0 2 291.137 4.321 50 30 CIEALN N#C[C@H](C(=O)C1CCCCC1)c1nc2ccccc2s1 ZINC000005578528 567932652 /nfs/dbraw/zinc/93/26/52/567932652.db2.gz HNVDIAUZUTUALC-GFCCVEGCSA-N 0 2 284.384 4.053 50 30 CIEALN N#CC(C(=O)C1CCCCC1)c1nc2ccccc2s1 ZINC000005578528 567932653 /nfs/dbraw/zinc/93/26/53/567932653.db2.gz HNVDIAUZUTUALC-GFCCVEGCSA-N 0 2 284.384 4.053 50 30 CIEALN CN(N=CC1Sc2ccccc2C1=O)c1ccccc1 ZINC000242522149 566967956 /nfs/dbraw/zinc/96/79/56/566967956.db2.gz IJDRJSKUVBLQOG-UHFFFAOYSA-N 0 2 282.368 4.077 50 30 CIEALN CN(N=Cc1sc2ccccc2c1O)c1ccccc1 ZINC000242522149 566967959 /nfs/dbraw/zinc/96/79/59/566967959.db2.gz IJDRJSKUVBLQOG-UHFFFAOYSA-N 0 2 282.368 4.077 50 30 CIEALN CCCCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000001882307 566970074 /nfs/dbraw/zinc/97/00/74/566970074.db2.gz QLWXQKBNSDUZNI-LDADJPATSA-N 0 2 298.342 4.394 50 30 CIEALN O=C(/C=C/c1ccc(F)cc1)c1cc(Cl)ccc1O ZINC000004865542 170032582 /nfs/dbraw/zinc/03/25/82/170032582.db2.gz LVBAJUXKSAGDDR-XVNBXDOJSA-N 0 2 276.694 4.081 50 30 CIEALN Oc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000000101076 567818218 /nfs/dbraw/zinc/81/82/18/567818218.db2.gz PQSMXZWBTGBSCT-FRKPEAEDSA-N 0 2 282.126 4.155 50 30 CIEALN Cc1ccc(O)c(N=Cc2cc(Cl)cc(Cl)c2O)c1 ZINC000252462804 567051207 /nfs/dbraw/zinc/05/12/07/567051207.db2.gz WLPBXPZHIKFYSO-UHFFFAOYSA-N 0 2 296.153 4.464 50 30 CIEALN Cc1ccc(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000000058440 567817274 /nfs/dbraw/zinc/81/72/74/567817274.db2.gz WLPBXPZHIKFYSO-REZTVBANSA-N 0 2 296.153 4.464 50 30 CIEALN Oc1c(C=Nc2ccccc2O)sc2ccccc12 ZINC000017822307 567937313 /nfs/dbraw/zinc/93/73/13/567937313.db2.gz QXNFDBJQJCPWBM-CXUHLZMHSA-N 0 2 269.325 4.063 50 30 CIEALN O=C1c2ccccc2SC1C=Nc1ccccc1O ZINC000017822307 567937314 /nfs/dbraw/zinc/93/73/14/567937314.db2.gz QXNFDBJQJCPWBM-CXUHLZMHSA-N 0 2 269.325 4.063 50 30 CIEALN Cc1c(Cl)cccc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000252463070 570270366 /nfs/dbraw/zinc/27/03/66/570270366.db2.gz YPXQQBAIYPQZNZ-UHFFFAOYSA-N 0 2 290.706 4.013 50 30 CIEALN O=C(/C=C/c1ccccc1F)c1cc(Cl)ccc1O ZINC000004279023 567191974 /nfs/dbraw/zinc/19/19/74/567191974.db2.gz WUJADWVYJCZWRM-FNORWQNLSA-N 0 2 276.694 4.081 50 30 CIEALN O/N=C1\C[C@@H](c2ccc(Cl)cc2)Oc2ccccc21 ZINC000000161809 567924052 /nfs/dbraw/zinc/92/40/52/567924052.db2.gz LNIUSMGRSBSFKY-XOAFGZPJSA-N 0 2 273.719 4.042 50 30 CIEALN O/N=C1\C[C@H](c2ccc(Cl)cc2)Oc2ccccc21 ZINC000000161814 567924134 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