smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)[C@H](C#N)c2ccc(C(F)(F)F)cn2)sc1C ZINC000041555963 183202221 /nfs/dbraw/zinc/20/22/21/183202221.db2.gz YVTVGSWLCLQMDO-LLVKDONJSA-N 0 2 324.327 4.269 20 30 DIEDLN CCc1oc(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)cc1C ZINC000161257486 333372258 /nfs/dbraw/zinc/37/22/58/333372258.db2.gz AAFQLLRQKRVDNN-LLVKDONJSA-N 0 2 322.286 4.054 20 30 DIEDLN CC(C)c1csc([C@H](C#N)C(=O)c2ccc(C3CC3)cn2)n1 ZINC000532041909 334382472 /nfs/dbraw/zinc/38/24/72/334382472.db2.gz UVLSFZRIHVMHJO-CYBMUJFWSA-N 0 2 311.410 4.029 20 30 DIEDLN CC(C)c1csc(C(C#N)=C([O-])c2ccc(C3CC3)c[nH+]2)n1 ZINC000532041909 334382474 /nfs/dbraw/zinc/38/24/74/334382474.db2.gz UVLSFZRIHVMHJO-CYBMUJFWSA-N 0 2 311.410 4.029 20 30 DIEDLN Cc1csc(C(C#N)C(=O)c2ccc(-c3ccccc3)o2)n1 ZINC000344400365 335246168 /nfs/dbraw/zinc/24/61/68/335246168.db2.gz JABCISFJBFJMLL-ZDUSSCGKSA-N 0 2 308.362 4.202 20 30 DIEDLN Cc1csc([C@@H](C#N)C(=O)c2ccc(-c3ccccc3)o2)n1 ZINC000344400365 335246169 /nfs/dbraw/zinc/24/61/69/335246169.db2.gz JABCISFJBFJMLL-ZDUSSCGKSA-N 0 2 308.362 4.202 20 30 DIEDLN CSc1ccc(C(O)=C(C#N)c2nc(C(C)C)cs2)cc1 ZINC000177758938 337157210 /nfs/dbraw/zinc/15/72/10/337157210.db2.gz RTEOHCMJETXXNZ-ZDUSSCGKSA-N 0 2 316.451 4.478 20 30 DIEDLN CSc1ccccc1C(O)=C(C#N)c1nc(C(C)C)cs1 ZINC000177753480 337157291 /nfs/dbraw/zinc/15/72/91/337157291.db2.gz HIGBGBFHZIMRIQ-LBPRGKRZSA-N 0 2 316.451 4.478 20 30 DIEDLN Cc1ccc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)s1 ZINC000430607167 338109642 /nfs/dbraw/zinc/10/96/42/338109642.db2.gz BLPIDMVAPWHTHD-SNVBAGLBSA-N 0 2 304.440 4.301 20 30 DIEDLN CC(C)(C)c1cnc(C(C#N)C(=O)c2ccc(Cl)o2)s1 ZINC000430610191 338109935 /nfs/dbraw/zinc/10/99/35/338109935.db2.gz JYLXUHBYTNELHG-MRVPVSSYSA-N 0 2 308.790 4.177 20 30 DIEDLN CC(C)(C)c1cnc([C@H](C#N)C(=O)c2ccc(Cl)o2)s1 ZINC000430610191 338109936 /nfs/dbraw/zinc/10/99/36/338109936.db2.gz JYLXUHBYTNELHG-MRVPVSSYSA-N 0 2 308.790 4.177 20 30 DIEDLN Cc1cc(C#N)ccc1C(=O)[C@H](C#N)c1ncc(C(C)(C)C)s1 ZINC000430647461 338110434 /nfs/dbraw/zinc/11/04/34/338110434.db2.gz XYBOXCJBNWWFKQ-AWEZNQCLSA-N 0 2 323.421 4.111 20 30 DIEDLN Cc1cc(C#N)ccc1C(=O)C(C#N)c1ncc(C(C)(C)C)s1 ZINC000430647461 338110435 /nfs/dbraw/zinc/11/04/35/338110435.db2.gz XYBOXCJBNWWFKQ-AWEZNQCLSA-N 0 2 323.421 4.111 20 30 DIEDLN CC(C)(C)c1nc(=N[C@H](CCCC#N)c2ccccc2)s[nH]1 ZINC000431492968 338132335 /nfs/dbraw/zinc/13/23/35/338132335.db2.gz GPOUYLJLGOAJJQ-CQSZACIVSA-N 0 2 314.458 4.105 20 30 DIEDLN C=CCCN(C)C(=O)c1cc(-c2ccccc2)cc(Cl)c1O ZINC000436836796 338289285 /nfs/dbraw/zinc/28/92/85/338289285.db2.gz FCDSAOYXXDBBSD-UHFFFAOYSA-N 0 2 315.800 4.361 20 30 DIEDLN C=C(C)[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1O)OCC ZINC000544814584 341094342 /nfs/dbraw/zinc/09/43/42/341094342.db2.gz BGVQKLIDZNOIRN-GFCCVEGCSA-N 0 2 318.200 4.009 20 30 DIEDLN O=C(/C=C/c1ccc([N+](=O)[O-])c(O)c1)c1cccc2ccccc21 ZINC000748148287 1036961036 /nfs/dbraw/zinc/96/10/36/1036961036.db2.gz MXTLMRMHDWIWBP-PKNBQFBNSA-N 0 2 319.316 4.350 20 30 DIEDLN N#C[C@H](C(=O)CCc1ccoc1)c1nc(-c2ccccc2)cs1 ZINC000175946639 1037136467 /nfs/dbraw/zinc/13/64/67/1037136467.db2.gz NQPPJWSKEHDPRZ-OAHLLOKOSA-N 0 2 322.389 4.212 20 30 DIEDLN Cc1csc([C@@H](C#N)C(=O)C=Cc2ccc(Cl)s2)n1 ZINC000048787777 1038721650 /nfs/dbraw/zinc/72/16/50/1038721650.db2.gz IAGUJHBGUJXTDQ-YWNRKNDBSA-N 0 2 308.815 4.056 20 30 DIEDLN Cc1cc(Cl)cc(C(=O)[C@H](C#N)c2nc(C3CC3)cs2)c1 ZINC000647378413 1040378555 /nfs/dbraw/zinc/37/85/55/1040378555.db2.gz XBPJZRGEHWCEOK-ZDUSSCGKSA-N 0 2 316.813 4.472 20 30 DIEDLN CC(C)c1ccc(C(=O)C(C#N)c2nc(C3CC3)cs2)cn1 ZINC000647378682 1040382388 /nfs/dbraw/zinc/38/23/88/1040382388.db2.gz QRGDBTLPVDAQHO-ZDUSSCGKSA-N 0 2 311.410 4.029 20 30 DIEDLN N#CC(C(=O)c1cc2occc2s1)c1nc(C2CC2)cs1 ZINC000647378024 1040388188 /nfs/dbraw/zinc/38/81/88/1040388188.db2.gz KCZUELYDGCPKSB-SECBINFHSA-N 0 2 314.391 4.318 20 30 DIEDLN COc1ccc(-c2csc([C@@H](C#N)C(=O)CC(C)C)n2)cc1 ZINC000066544183 1040894006 /nfs/dbraw/zinc/89/40/06/1040894006.db2.gz QVQAMOITJOEVOX-AWEZNQCLSA-N 0 2 314.410 4.041 20 30 DIEDLN CC(C)c1csc([C@@H](C#N)C(=O)c2cccnc2C(F)F)n1 ZINC000892803974 1041404677 /nfs/dbraw/zinc/40/46/77/1041404677.db2.gz XYXQYXAGXITGAT-JTQLQIEISA-N 0 2 321.352 4.089 20 30 DIEDLN CC(C)(C)C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(F)(F)F ZINC000182047933 1041562836 /nfs/dbraw/zinc/56/28/36/1041562836.db2.gz FMZNKZLHAGPSKA-MEBUONCMSA-N 0 2 318.295 4.086 20 30 DIEDLN N#CCCC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 ZINC000814184360 1041787493 /nfs/dbraw/zinc/78/74/93/1041787493.db2.gz ZZHIHYGWEWDTPD-NNIWKIFQSA-N 0 2 323.352 4.154 20 30 DIEDLN Cc1ccc(-c2csc(C(C#N)C(=O)[C@@H]3CC34CC4)n2)cc1 ZINC000817712814 1042123261 /nfs/dbraw/zinc/12/32/61/1042123261.db2.gz NITLWVISGIDQMU-KBPBESRZSA-N 0 2 308.406 4.095 20 30 DIEDLN Cc1ccc(-c2csc([C@@H](C#N)C(=O)[C@@H]3CC34CC4)n2)cc1 ZINC000817712814 1042123267 /nfs/dbraw/zinc/12/32/67/1042123267.db2.gz NITLWVISGIDQMU-KBPBESRZSA-N 0 2 308.406 4.095 20 30 DIEDLN CC(C)c1csc([C@@H](C#N)C(=O)[C@@H](C)CC(F)(F)F)n1 ZINC000838812207 1042812269 /nfs/dbraw/zinc/81/22/69/1042812269.db2.gz UESSWZCSTKIEJP-IUCAKERBSA-N 0 2 304.337 4.031 20 30 DIEDLN CC(C)c1csc(C(C#N)C(=O)C(C)(C)[C@@H]2CCCCO2)n1 ZINC000870224974 1043340078 /nfs/dbraw/zinc/34/00/78/1043340078.db2.gz MOHDDBRKYDVJRK-JSGCOSHPSA-N 0 2 320.458 4.038 20 30 DIEDLN CCCc1cc(C(=O)C(C#N)c2nc(C(C)C)cs2)ccn1 ZINC000355178585 1043750840 /nfs/dbraw/zinc/75/08/40/1043750840.db2.gz YABWADXEQOWPNH-CQSZACIVSA-N 0 2 313.426 4.104 20 30 DIEDLN CCCc1cc(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)ccn1 ZINC000355178585 1043750846 /nfs/dbraw/zinc/75/08/46/1043750846.db2.gz YABWADXEQOWPNH-CQSZACIVSA-N 0 2 313.426 4.104 20 30 DIEDLN Cc1csc(C(C#N)C(=O)C(C)(C)c2cccc(Cl)c2)n1 ZINC000130937315 1044220148 /nfs/dbraw/zinc/22/01/48/1044220148.db2.gz JSNTUAAMDYMTSO-CYBMUJFWSA-N 0 2 318.829 4.259 20 30 DIEDLN COc1cc(C)sc1C(=O)C(C#N)c1nccc2ccccc21 ZINC000361540583 1044416395 /nfs/dbraw/zinc/41/63/95/1044416395.db2.gz 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1045366036 /nfs/dbraw/zinc/36/60/36/1045366036.db2.gz RVVUUSAHCVIVEK-JQWIXIFHSA-N 0 2 316.813 4.482 20 30 DIEDLN Cc1csc([C@@H](C#N)C(=O)[C@H](C)CCc2cccc(F)c2)n1 ZINC000076763658 1045371030 /nfs/dbraw/zinc/37/10/30/1045371030.db2.gz JCXUKBKBCMXAOL-ABAIWWIYSA-N 0 2 316.401 4.036 20 30 DIEDLN CC(C)c1csc([C@H](C#N)C(=O)C[C@@H](C)c2ccco2)n1 ZINC000528966622 1045434539 /nfs/dbraw/zinc/43/45/39/1045434539.db2.gz LQOSRAPDIFSVDC-VXGBXAGGSA-N 0 2 302.399 4.230 20 30 DIEDLN CC(C)(C)c1cnc([C@H](C#N)C(=O)[C@H]2CCCC23CC3)s1 ZINC000529009995 1045439776 /nfs/dbraw/zinc/43/97/76/1045439776.db2.gz RAERJICLVGNEMX-VXGBXAGGSA-N 0 2 302.443 4.197 20 30 DIEDLN Cc1cc2occ(C(=O)C(C#N)c3cccc(F)n3)c2cc1C ZINC001122640976 1045568624 /nfs/dbraw/zinc/56/86/24/1045568624.db2.gz SIUHKHWBHGVDGO-ZDUSSCGKSA-N 0 2 308.312 4.074 20 30 DIEDLN Cc1cc2occ(C(=O)[C@@H](C#N)c3cccc(F)n3)c2cc1C ZINC001122640976 1045568634 /nfs/dbraw/zinc/56/86/34/1045568634.db2.gz SIUHKHWBHGVDGO-ZDUSSCGKSA-N 0 2 308.312 4.074 20 30 DIEDLN CC(C)c1csc([C@@H](C#N)C(=O)[C@@H]2CC[C@@H]3C[C@@H]3CC2)n1 ZINC001122686805 1045569597 /nfs/dbraw/zinc/56/95/97/1045569597.db2.gz WZTHTJWDJQOKCE-FQUUOJAGSA-N 0 2 302.443 4.269 20 30 DIEDLN C[C@@H]1C/C(=C\c2ccc([N+](=O)[O-])c(O)c2)C(=O)c2ccccc21 ZINC000751535461 1045611829 /nfs/dbraw/zinc/61/18/29/1045611829.db2.gz LHKULDAPFVPOEI-VSXLWIIGSA-N 0 2 309.321 4.074 20 30 DIEDLN CC(C)c1csc(C(C#N)C(=O)[C@H](C)c2cccc(F)c2)n1 ZINC000080460454 1046054648 /nfs/dbraw/zinc/05/46/48/1046054648.db2.gz VLSDFINWSLNZHA-BXUZGUMPSA-N 0 2 316.401 4.386 20 30 DIEDLN CC(C)c1csc([C@H](C#N)C(=O)[C@H](C)c2cccc(F)c2)n1 ZINC000080460454 1046054658 /nfs/dbraw/zinc/05/46/58/1046054658.db2.gz VLSDFINWSLNZHA-BXUZGUMPSA-N 0 2 316.401 4.386 20 30 DIEDLN Cc1csc(C(C#N)C(=O)[C@H](c2ccc(F)cc2)C(C)C)n1 ZINC000756503394 1046091264 /nfs/dbraw/zinc/09/12/64/1046091264.db2.gz GPAXXNGHYGTANW-CABCVRRESA-N 0 2 316.401 4.207 20 30 DIEDLN N#Cc1ccc(NC(=O)N2CC[C@H]2c2ccc(Cl)cc2)cc1 ZINC000075503951 1046195057 /nfs/dbraw/zinc/19/50/57/1046195057.db2.gz FZZNWSOAOUQMJP-INIZCTEOSA-N 0 2 311.772 4.191 20 30 DIEDLN N#CC(C(=O)C(C1CC1)C1CC1)c1nc2cc(F)ccc2s1 ZINC000753549595 1046298006 /nfs/dbraw/zinc/29/80/06/1046298006.db2.gz JLHRWPCBLRYAOI-LBPRGKRZSA-N 0 2 314.385 4.048 20 30 DIEDLN N#C[C@@H](C(=O)C(C1CC1)C1CC1)c1nc2cc(F)ccc2s1 ZINC000753549595 1046298018 /nfs/dbraw/zinc/29/80/18/1046298018.db2.gz JLHRWPCBLRYAOI-LBPRGKRZSA-N 0 2 314.385 4.048 20 30 DIEDLN Cc1csc([C@@H](C#N)C(=O)c2cc3c(s2)CC[C@H](C)C3)n1 ZINC000041521059 1046450463 /nfs/dbraw/zinc/45/04/63/1046450463.db2.gz OXMQNAKWZXTNBJ-CABZTGNLSA-N 0 2 316.451 4.128 20 30 DIEDLN N#C[C@H](C(=O)C[C@@H]1CC[C@H]2C[C@H]21)c1nc(-c2ccccc2)cs1 ZINC000835068764 1046753413 /nfs/dbraw/zinc/75/34/13/1046753413.db2.gz AVIQZJATQXVRBI-CAOSSQGBSA-N 0 2 322.433 4.423 20 30 DIEDLN CC(C)(C)c1cnc(C(C#N)C(=O)C2(c3ccccc3)CC2)s1 ZINC000797567414 1046850483 /nfs/dbraw/zinc/85/04/83/1046850483.db2.gz HTZFXOVNHQULSW-AWEZNQCLSA-N 0 2 324.449 4.349 20 30 DIEDLN 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/nfs/dbraw/zinc/05/12/42/1047051242.db2.gz PVJJIISESGPYID-ZDUSSCGKSA-N 0 2 321.405 4.305 20 30 DIEDLN CC(C)(C)c1[nH]n(Cc2cc3ccccc3o2)c(=O)c1CCC#N ZINC000533911419 1047278990 /nfs/dbraw/zinc/27/89/90/1047278990.db2.gz BOJWXVIBTUKIIY-UHFFFAOYSA-N 0 2 323.396 4.137 20 30 DIEDLN COc1ccc(C(F)(F)F)cc1NC1=C(C#N)C(=O)CS1 ZINC001174776495 1047969374 /nfs/dbraw/zinc/96/93/74/1047969374.db2.gz RYENOKAZBYLUFY-UHFFFAOYSA-N 0 2 314.288 4.096 20 30 DIEDLN Cc1csc([C@H](C#N)C(=O)[C@H]2CCC[C@H]2Cc2ccccc2)n1 ZINC000850736940 1048703118 /nfs/dbraw/zinc/70/31/18/1048703118.db2.gz OPRVNDTUDJODMB-YESZJQIVSA-N 0 2 324.449 4.287 20 30 DIEDLN N#CC(C(=O)C1CC2(CC2)C1)c1nc2cc(Cl)ccc2s1 ZINC000850771538 1048711262 /nfs/dbraw/zinc/71/12/62/1048711262.db2.gz RJAVRZDTQMACGZ-NSHDSACASA-N 0 2 316.813 4.316 20 30 DIEDLN N#C[C@@H](C(=O)C1CC2(CC2)C1)c1nc2cc(Cl)ccc2s1 ZINC000850771538 1048711274 /nfs/dbraw/zinc/71/12/74/1048711274.db2.gz RJAVRZDTQMACGZ-NSHDSACASA-N 0 2 316.813 4.316 20 30 DIEDLN 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