smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)CC/C(=C\c1cccn1C)C2=O ZINC000000214475 368317608 /nfs/dbraw/zinc/31/76/08/368317608.db2.gz ZVYLTCLZRYEDIS-JLHYYAGUSA-N 0 2 267.328 3.246 50 30 CGEALN O=C1/C(=N\O)c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000043058884 369240429 /nfs/dbraw/zinc/24/04/29/369240429.db2.gz SEQDBCBVBUBJTF-VKAVYKQESA-N 0 2 286.718 3.065 50 30 CGEALN Cc1ccc(NN=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000057586417 369541950 /nfs/dbraw/zinc/54/19/50/369541950.db2.gz YEPUBBOSLRQFAG-OQLLNIDSSA-N 0 2 271.276 3.055 50 30 CGEALN Cc1cc(O)c(C(=O)/C=C\c2ccc(Cl)cc2)c(=O)o1 ZINC000102810038 397647309 /nfs/dbraw/zinc/64/73/09/397647309.db2.gz KZPVHMSQVYMQIX-DAXSKMNVSA-N 0 2 290.702 3.203 50 30 CGEALN COc1ccc(C=CC(=O)C=C(O)c2ccccc2O)cc1 ZINC000096903489 185128654 /nfs/dbraw/zinc/12/86/54/185128654.db2.gz FNQALRMDEOOQIV-RMKNXTFCSA-N 0 2 296.322 3.256 50 30 biogenic CGEALN Cc1csc([C@H](C#N)C(=O)c2ccccc2F)n1 ZINC000001238780 368404233 /nfs/dbraw/zinc/40/42/33/368404233.db2.gz CLJVURZTUAAWOB-SNVBAGLBSA-N 0 2 260.293 3.081 50 30 CGEALN COc1cc2c(c3ccccc13)CCC(C=O)=C2O ZINC000105944509 295031745 /nfs/dbraw/zinc/03/17/45/295031745.db2.gz NMWSZWJRVMRYFE-MDZDMXLPSA-N 0 2 254.285 3.419 50 30 CGEALN O=C1Oc2ccccc2C(=O)C1=CNc1ccc(Cl)cc1 ZINC000100296552 370275792 /nfs/dbraw/zinc/27/57/92/370275792.db2.gz YQTYZPRMIDBYIN-LCYFTJDESA-N 0 2 299.713 3.438 50 30 CGEALN N#CC(C(=O)CCc1cscn1)c1nc2ccccc2o1 ZINC000071905018 392192710 /nfs/dbraw/zinc/19/27/10/392192710.db2.gz WYDSEWAIBSEOFZ-NSHDSACASA-N 0 2 297.339 3.093 50 30 CGEALN N#C[C@@H](C(=O)CCc1cscn1)c1nc2ccccc2o1 ZINC000071905018 392192719 /nfs/dbraw/zinc/19/27/19/392192719.db2.gz WYDSEWAIBSEOFZ-NSHDSACASA-N 0 2 297.339 3.093 50 30 CGEALN C=CCn1c(=O)c2c(C3CC3)csc2[nH]c1=S ZINC000005848016 170146945 /nfs/dbraw/zinc/14/69/45/170146945.db2.gz OFOSCDGBOIVOJD-UHFFFAOYSA-N 0 2 264.375 3.184 50 30 CGEALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1cccc(C)n1 ZINC000013126361 368643383 /nfs/dbraw/zinc/64/33/83/368643383.db2.gz SYSVSLRSHXFSAX-WOJGMQOQSA-N 0 2 292.342 3.340 50 30 CGEALN C#Cc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000041636847 369194702 /nfs/dbraw/zinc/19/47/02/369194702.db2.gz QHNVZHVGRURBHT-UHFFFAOYSA-N 0 2 297.788 3.184 50 30 CGEALN O=C1C(=NO)c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000252458562 377623730 /nfs/dbraw/zinc/62/37/30/377623730.db2.gz SEQDBCBVBUBJTF-UHFFFAOYSA-N 0 2 286.718 3.065 50 30 CGEALN O=C1Oc2ccccc2C(=O)C1=CNc1cccc(Cl)c1 ZINC000100404394 284971817 /nfs/dbraw/zinc/97/18/17/284971817.db2.gz JUDRRCXCMOMMFY-UKTHLTGXSA-N 0 2 299.713 3.438 50 30 CGEALN CCCC=CC(=O)NS(=O)(=O)c1ccc(C)s1 ZINC000096409050 392249969 /nfs/dbraw/zinc/24/99/69/392249969.db2.gz RLKWUBQNTGWYCJ-AATRIKPKSA-N 0 2 273.379 3.058 50 30 CGEALN C#Cc1cccc(NS(=O)(=O)c2ccc(CC)s2)c1 ZINC000048440917 256870521 /nfs/dbraw/zinc/87/05/21/256870521.db2.gz JNHWYGRUIPSSQA-UHFFFAOYSA-N 0 2 291.397 3.093 50 30 CGEALN Cc1csc(C(C#N)C(=O)c2oc(C3CC3)nc2C)n1 ZINC000329510302 392685100 /nfs/dbraw/zinc/68/51/00/392685100.db2.gz JZSNQMMWLGXWTR-JTQLQIEISA-N 0 2 287.344 3.115 50 30 CGEALN C=C(C)Cn1c(=O)c2c([nH]c1=S)sc1c2CCC1 ZINC000000495783 391910374 /nfs/dbraw/zinc/91/03/74/391910374.db2.gz UTGFZUUKOKXBDT-UHFFFAOYSA-N 0 2 278.402 3.185 50 30 CGEALN CCCC(=O)C(C#N)=C(O)c1c(C)[nH]c2ccccc21 ZINC000103764047 397648942 /nfs/dbraw/zinc/64/89/42/397648942.db2.gz OGVZAMUKLVYTLQ-LBPRGKRZSA-N 0 2 268.316 3.168 50 30 CGEALN C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC[C@@H](C)C1 ZINC000003220808 277892680 /nfs/dbraw/zinc/89/26/80/277892680.db2.gz BQGPJUIDDGGYJB-MRVPVSSYSA-N 0 2 292.429 3.431 50 30 CGEALN N#Cc1c(=O)[nH]c(-c2ccco2)cc1-c1ccccc1 ZINC000000521062 303174097 /nfs/dbraw/zinc/17/40/97/303174097.db2.gz ZHLBUFWXBMYJKT-UHFFFAOYSA-N 0 2 262.268 3.174 50 30 CGEALN COc1cc(C(O)=C(C#N)C(=O)CC(C)(C)C)ccc1C ZINC000103590861 397649171 /nfs/dbraw/zinc/64/91/71/397649171.db2.gz RHBBVYVPKUCMJN-ZDUSSCGKSA-N 0 2 287.359 3.331 50 30 CGEALN N#C[C@H](C(=O)C[C@@H]1CCCO1)c1nc2ccccc2s1 ZINC000048520577 416453525 /nfs/dbraw/zinc/45/35/25/416453525.db2.gz ROPORSCUYGQOOZ-WDEREUQCSA-N 0 2 286.356 3.042 50 30 CGEALN N#CC(C(=O)C[C@@H]1CCCO1)c1nc2ccccc2s1 ZINC000048520577 416453536 /nfs/dbraw/zinc/45/35/36/416453536.db2.gz ROPORSCUYGQOOZ-WDEREUQCSA-N 0 2 286.356 3.042 50 30 CGEALN O/N=C1\CCCc2nn(-c3ccc(Cl)cc3Cl)nc21 ZINC000000477563 368376726 /nfs/dbraw/zinc/37/67/26/368376726.db2.gz RSCPKYRKFMXPEV-LICLKQGHSA-N 0 2 297.145 3.089 50 30 CGEALN CC(=O)Nc1cccc(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000252599764 377641815 /nfs/dbraw/zinc/64/18/15/377641815.db2.gz DLJBTFHLRSGOQH-UHFFFAOYSA-N 0 2 299.286 3.009 50 30 CGEALN CC(=O)Nc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)cc1 ZINC000252624089 393125891 /nfs/dbraw/zinc/12/58/91/393125891.db2.gz PGCIBXPDZXVJLK-UHFFFAOYSA-N 0 2 299.286 3.009 50 30 CGEALN C=C(C)Cn1c(=O)c2cc(CC)sc2[nH]c1=S ZINC000009137013 170364505 /nfs/dbraw/zinc/36/45/05/170364505.db2.gz IFIQNMFBXCHAID-UHFFFAOYSA-N 0 2 266.391 3.259 50 30 CGEALN N#C[C@H](C(=O)COc1ccccc1)c1cccs1 ZINC000005604061 260018859 /nfs/dbraw/zinc/01/88/59/260018859.db2.gz VVKCJLVOFGBSHT-GFCCVEGCSA-N 0 2 257.314 3.003 50 30 CGEALN N#CC(C(=O)COc1ccccc1)c1cccs1 ZINC000005604061 260018861 /nfs/dbraw/zinc/01/88/61/260018861.db2.gz VVKCJLVOFGBSHT-GFCCVEGCSA-N 0 2 257.314 3.003 50 30 CGEALN C=CCn1c(=O)c2c([nH]c1=S)sc1c2C[C@H](C)CC1 ZINC000000495245 277892699 /nfs/dbraw/zinc/89/26/99/277892699.db2.gz NJDKIFJSIRYQTE-MRVPVSSYSA-N 0 2 292.429 3.431 50 30 CGEALN C=CC[C@@H](C(=O)c1ccccc1)C(=O)C(C)(C)OC ZINC000105437773 345928459 /nfs/dbraw/zinc/92/84/59/345928459.db2.gz ZGKZVWTWQCGSGP-ZDUSSCGKSA-N 0 2 260.333 3.056 50 30 CGEALN C=CCC(C(=O)C(C)(C)OC)=C(O)c1ccccc1 ZINC000105437773 345928465 /nfs/dbraw/zinc/92/84/65/345928465.db2.gz ZGKZVWTWQCGSGP-ZDUSSCGKSA-N 0 2 260.333 3.056 50 30 CGEALN Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1F ZINC000000297176 368336192 /nfs/dbraw/zinc/33/61/92/368336192.db2.gz YGRKLXQUJBWPDO-LZYBPNLTSA-N 0 2 274.251 3.499 50 30 CGEALN O=C1c2ccccc2C(=O)C1=CNc1ccccc1F ZINC000100947754 370285473 /nfs/dbraw/zinc/28/54/73/370285473.db2.gz UGIHRADPDNYNIB-NVMNQCDNSA-N 0 2 267.259 3.223 50 30 CGEALN N#CC(C(=O)Cc1cccs1)c1nc2ccccc2o1 ZINC000049005401 526490954 /nfs/dbraw/zinc/49/09/54/526490954.db2.gz LBQUCIIPUWRZCN-NSHDSACASA-N 0 2 282.324 3.308 50 30 CGEALN N#Cc1c(=O)[nH]c(-c2cccs2)cc1-c1ccco1 ZINC000000157412 368304990 /nfs/dbraw/zinc/30/49/90/368304990.db2.gz QIJGSXWHQIOUEW-UHFFFAOYSA-N 0 2 268.297 3.235 50 30 CGEALN C#C[C@@](C)(CC)OC(=O)NC(=O)c1ccccc1Cl ZINC000002161453 368448059 /nfs/dbraw/zinc/44/80/59/368448059.db2.gz ALHGPESJTIVKJV-AWEZNQCLSA-N 0 2 279.723 3.008 50 30 CGEALN O=C1Nc2ccc3sc4ccccc4c3c2/C1=N/O ZINC000006000123 304689537 /nfs/dbraw/zinc/68/95/37/304689537.db2.gz LMKJEZSZAVZNQK-UHFFFAOYSA-N 0 2 268.297 3.185 50 30 CGEALN Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000012403630 368612257 /nfs/dbraw/zinc/61/22/57/368612257.db2.gz XPWPPCZIJFIZOU-OQLLNIDSSA-N 0 2 256.261 3.359 50 30 CGEALN CC1(C)CC(=O)C(=C(S)Nc2ccccc2)C(=O)C1 ZINC000018244340 368743065 /nfs/dbraw/zinc/74/30/65/368743065.db2.gz HPGBMXCKMLZQNO-UHFFFAOYSA-N 0 2 275.373 3.198 50 30 CGEALN CC(=O)c1cccc(N=Cc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000252644125 377645238 /nfs/dbraw/zinc/64/52/38/377645238.db2.gz ZZQHOMVRWVHUDH-UHFFFAOYSA-N 0 2 284.271 3.254 50 30 CGEALN Cc1ccc2c(c1C)N(Cc1ccccc1)C(=O)C2=NO ZINC000254797027 377712963 /nfs/dbraw/zinc/71/29/63/377712963.db2.gz CYVHCRIUSOKGDW-UHFFFAOYSA-N 0 2 280.327 3.029 50 30 CGEALN COc1ccc(/C=N/c2ccc(OC)cc2OC)cc1 ZINC000044125215 175143927 /nfs/dbraw/zinc/14/39/27/175143927.db2.gz XMDNKLJSLJDPHI-GZTJUZNOSA-N 0 2 271.316 3.463 50 30 CGEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(F)c2)c1 ZINC000000100584 169536097 /nfs/dbraw/zinc/53/60/97/169536097.db2.gz PYSYPRHAWSGTPJ-OVCLIPMQSA-N 0 2 260.224 3.190 50 30 CGEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)cn2)c1 ZINC000004837336 170026806 /nfs/dbraw/zinc/02/68/06/170026806.db2.gz TXSOKRWHYVPNSM-MKMNVTDBSA-N 0 2 277.667 3.099 50 30 CGEALN C=CCCS(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000095939256 185035479 /nfs/dbraw/zinc/03/54/79/185035479.db2.gz OZPOUZNTQFXPHS-UHFFFAOYSA-N 0 2 296.175 3.017 50 30 CGEALN Cn1c(Cl)cnc1/C=C\C(=O)c1cc(Cl)ccc1O ZINC000033247410 368961539 /nfs/dbraw/zinc/96/15/39/368961539.db2.gz HOFXWHWZEHOWPR-PLNGDYQASA-N 0 2 297.141 3.329 50 30 CGEALN Cc1cc(C=Nc2cccc(C)n2)c(O)c([N+](=O)[O-])c1 ZINC000252679924 329529217 /nfs/dbraw/zinc/52/92/17/329529217.db2.gz TUZWUZVRMUUNPQ-UHFFFAOYSA-N 0 2 271.276 3.063 50 30 CGEALN O=[N+]([O-])c1cc(/C=N/c2ccccc2F)ccc1O ZINC000000351142 368345412 /nfs/dbraw/zinc/34/54/12/368345412.db2.gz WUKOLGVKWJFPAW-OVCLIPMQSA-N 0 2 260.224 3.190 50 30 CGEALN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(C)cc1 ZINC000018142718 368739488 /nfs/dbraw/zinc/73/94/88/368739488.db2.gz BLUQANQXLGWIGM-MNDPQUGUSA-N 0 2 292.342 3.186 50 30 CGEALN Cc1csc(C(C#N)C(=O)c2c(F)cccc2F)n1 ZINC000057993204 369551448 /nfs/dbraw/zinc/55/14/48/369551448.db2.gz WAQIFKXFFFZKJC-MRVPVSSYSA-N 0 2 278.283 3.220 50 30 CGEALN Cc1csc([C@H](C#N)C(=O)c2c(F)cccc2F)n1 ZINC000057993204 369551456 /nfs/dbraw/zinc/55/14/56/369551456.db2.gz WAQIFKXFFFZKJC-MRVPVSSYSA-N 0 2 278.283 3.220 50 30 CGEALN CC(=O)Nc1cccc(N=Cc2cccc([N+](=O)[O-])c2O)c1 ZINC000252640972 377644431 /nfs/dbraw/zinc/64/44/31/377644431.db2.gz YYPAZJHIZBKNRK-UHFFFAOYSA-N 0 2 299.286 3.009 50 30 CGEALN Cc1[nH]c2ccccc2c1C(O)=C(C#N)C(=O)C1CCC1 ZINC000103763991 397649239 /nfs/dbraw/zinc/64/92/39/397649239.db2.gz LWTYJYHQVKUZBK-CYBMUJFWSA-N 0 2 280.327 3.168 50 30 CGEALN N#CCC(=O)c1cc2cc(Br)ccc2o1 ZINC000032911370 303148256 /nfs/dbraw/zinc/14/82/56/303148256.db2.gz NQWCBYYXSVRBQC-UHFFFAOYSA-N 0 2 264.078 3.292 50 30 CGEALN O=C1c2ccccc2C(O)=C(NC2CCCCC2)C1=S ZINC000106578526 619249877 /nfs/dbraw/zinc/24/98/77/619249877.db2.gz NPJRDHQMUXBOSX-UHFFFAOYSA-N 0 2 287.384 3.129 50 30 CGEALN COC(=O)[C@H](/N=C/c1ccccc1)c1ccccc1 ZINC000100911931 370285421 /nfs/dbraw/zinc/28/54/21/370285421.db2.gz CQQDENKZGHVZPX-YHZJOHHESA-N 0 2 253.301 3.020 50 30 CGEALN COc1ccc(-c2csc([C@H](C#N)C(=O)C3CC3)n2)cc1 ZINC000058405432 392114107 /nfs/dbraw/zinc/11/41/07/392114107.db2.gz HROLQAABEUZJJG-CYBMUJFWSA-N 0 2 298.367 3.405 50 30 CGEALN CCCC(=O)C(C#N)=C(O)c1c(C)[nH]c2ccccc21 ZINC000103764043 397649217 /nfs/dbraw/zinc/64/92/17/397649217.db2.gz OGVZAMUKLVYTLQ-GFCCVEGCSA-N 0 2 268.316 3.168 50 30 CGEALN C=CCOc1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000006701858 519058251 /nfs/dbraw/zinc/05/82/51/519058251.db2.gz RUXRLSOUNQHBQC-UHFFFAOYSA-N 0 2 295.385 3.114 50 30 CGEALN CC(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000000236379 368321403 /nfs/dbraw/zinc/32/14/03/368321403.db2.gz UWTZIROPBKLYDF-CXUHLZMHSA-N 0 2 284.271 3.254 50 30 CGEALN CC(C)OC(=S)Nc1ccc(C#N)c(Cl)c1 ZINC000057218412 369531971 /nfs/dbraw/zinc/53/19/71/369531971.db2.gz KQONCFCZEYDGPM-UHFFFAOYSA-N 0 2 254.742 3.333 50 30 CGEALN CC1=NN(c2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000100944413 370285287 /nfs/dbraw/zinc/28/52/87/370285287.db2.gz JDYAAQSQAGAQOZ-HNMKQIAWSA-N 0 2 291.354 3.296 50 30 CGEALN O=C1c2ccccc2C(=O)C1=CNc1ccccc1F ZINC000100947756 370285428 /nfs/dbraw/zinc/28/54/28/370285428.db2.gz UGIHRADPDNYNIB-GIJQJNRQSA-N 0 2 267.259 3.223 50 30 CGEALN CCc1ccc(C(O)=C(C#N)C(=O)NC2CCCCC2)cc1 ZINC000103503875 397648870 /nfs/dbraw/zinc/64/88/70/397648870.db2.gz DOPWSLWSDZDUNW-MRXNPFEDSA-N 0 2 298.386 3.020 50 30 CGEALN Cc1[nH]c2ccccc2c1C(O)=C(C#N)C(=O)[C@@H]1C[C@H]1C ZINC000230142885 376486495 /nfs/dbraw/zinc/48/64/95/376486495.db2.gz OCKRPZFYVMYEKE-OASPWFOLSA-N 0 2 280.327 3.024 50 30 CGEALN COc1ccc(-c2c(C#N)c(=O)oc3cc(O)ccc32)cc1 ZINC000253470584 377695438 /nfs/dbraw/zinc/69/54/38/377695438.db2.gz LGKJTHKAYCZEHV-UHFFFAOYSA-N 0 2 293.278 3.046 50 30 CGEALN COc1cc(C(O)=C(C#N)C(=O)CC(C)(C)C)ccc1C ZINC000103590864 397649033 /nfs/dbraw/zinc/64/90/33/397649033.db2.gz RHBBVYVPKUCMJN-CYBMUJFWSA-N 0 2 287.359 3.331 50 30 CGEALN Cc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1 ZINC000006493767 170206698 /nfs/dbraw/zinc/20/66/98/170206698.db2.gz ZHCVDOMFBJLVSX-UHFFFAOYSA-N 0 2 264.280 3.343 50 30 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