smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)Cc1ccc(C#N)cn1 261304310 757051299 /nfs/dbraw/zinc/05/12/99/757051299.db2.gz SQEXGANUVFNFPU-UHFFFAOYSA-N 0 1 161.208 1.015 40 30 ADEBMN CCCCCCCNc1nn[nH]n1 1577942 1423228128 /nfs/dbraw/zinc/22/81/28/1423228128.db2.gz VHXONGYTQILYGR-UHFFFAOYSA-N 0 1 183.259 1.582 40 30 ADEBMN CO/N=C/c1ccccc1N 39410859 1169086139 /nfs/dbraw/zinc/08/61/39/1169086139.db2.gz PCCFZEKGUORCII-UXBLZVDNSA-N 0 1 150.181 1.249 40 30 ADEBMN N#CC1CCC(N2CCOCC2)CC1 113215736 571716207 /nfs/dbraw/zinc/71/62/07/571716207.db2.gz YBUZPJVHMZIAIF-UHFFFAOYSA-N 0 1 194.278 1.401 40 30 ADEBMN Cc1ccc(C(=O)/C=N/O)cc1 331571 342933650 /nfs/dbraw/zinc/93/36/50/342933650.db2.gz OLFNMQURIWJIAS-UXBLZVDNSA-N 0 1 163.176 1.638 40 30 ADEBMN O=C1CC(=O)CC2(CCC2)C1 26894058 343090474 /nfs/dbraw/zinc/09/04/74/343090474.db2.gz GJFFTGKISXQZBU-UHFFFAOYSA-N 0 1 152.193 1.962 40 30 ADEBMN C#CCNCc1ccoc1C 85396696 166024499 /nfs/dbraw/zinc/02/44/99/166024499.db2.gz QTUCCQPHSVPFHM-UHFFFAOYSA-N 0 1 149.193 1.311 40 30 ADEBMN C#CCNCc1cc(C)oc1C 85396648 166024623 /nfs/dbraw/zinc/02/46/23/166024623.db2.gz WIJIGJHNKZIECH-UHFFFAOYSA-N 0 1 163.220 1.619 40 30 ADEBMN C#CCNc1[nH+]c(C)ccc1C(=O)[O-] 54528416 166028546 /nfs/dbraw/zinc/02/85/46/166028546.db2.gz ACHCRCBFIMDISU-UHFFFAOYSA-N 0 1 190.202 1.133 40 30 ADEBMN C#CC[n+]1c(C)ccc2cc([O-])ccc21 12173526 166033537 /nfs/dbraw/zinc/03/35/37/166033537.db2.gz OUTDXVDBXASIMH-UHFFFAOYSA-O 0 1 198.245 1.775 40 30 ADEBMN C#C[C@H](N)c1ccc([N+](=O)[O-])cc1 85399451 166039183 /nfs/dbraw/zinc/03/91/83/166039183.db2.gz LJQFOAYHSZKTPV-VIFPVBQESA-N 0 1 176.175 1.228 40 30 ADEBMN C#C[C@H](N)c1ccccc1OC 83944724 166039278 /nfs/dbraw/zinc/03/92/78/166039278.db2.gz HGQWEQOOGUKKOG-VIFPVBQESA-N 0 1 161.204 1.328 40 30 ADEBMN C#C[C@H](N)c1cccc([N+](=O)[O-])c1 85399466 166039291 /nfs/dbraw/zinc/03/92/91/166039291.db2.gz IZEGKRABDHJJBI-VIFPVBQESA-N 0 1 176.175 1.228 40 30 ADEBMN C#C[C@H](N)c1ccccc1F 83947012 166039738 /nfs/dbraw/zinc/03/97/38/166039738.db2.gz VNIQZHIEBSTXJT-VIFPVBQESA-N 0 1 149.168 1.459 40 30 ADEBMN C#C[C@H](N)c1cccc(O)c1 85399462 166040020 /nfs/dbraw/zinc/04/00/20/166040020.db2.gz CWYNKNHDGHWWOX-VIFPVBQESA-N 0 1 147.177 1.025 40 30 ADEBMN C#C[C@H](N)c1cccs1 83944996 166040117 /nfs/dbraw/zinc/04/01/17/166040117.db2.gz MDSYUPGTLROXAK-LURJTMIESA-N 0 1 137.207 1.381 40 30 ADEBMN C#Cc1ccc2nc[nH]c2c1 45238614 166042969 /nfs/dbraw/zinc/04/29/69/166042969.db2.gz WYWIKKGBVPHYFC-UHFFFAOYSA-N 0 1 142.161 1.544 40 30 ADEBMN C(=Nc1nnc[nH]1)c1ccco1 17042042 166045814 /nfs/dbraw/zinc/04/58/14/166045814.db2.gz VNRKMYIZSYYQSF-XBXARRHUSA-N 0 1 162.152 1.148 40 30 ADEBMN c1ccc(N=NCc2cccnc2)nc1 31623498 166047028 /nfs/dbraw/zinc/04/70/28/166047028.db2.gz ZMTRKIYGCKYPTF-ZROIWOOFSA-N 0 1 198.229 1.923 40 30 in-vitro ADEBMN C(=Nc1nnc[nH]1)c1cccs1 100381923 166047331 /nfs/dbraw/zinc/04/73/31/166047331.db2.gz XQEXRKRDUJNHCM-XBXARRHUSA-N 0 1 178.220 1.617 40 30 ADEBMN C/C(=N/O)C(=O)c1ccccc1 100030568 166050635 /nfs/dbraw/zinc/05/06/35/166050635.db2.gz YPINLRNGSGGJJT-YFHOEESVSA-N 0 1 163.176 1.719 40 30 ADEBMN C/C(=N\O)c1cc(O)ccc1O 100067344 166053173 /nfs/dbraw/zinc/05/31/73/166053173.db2.gz QIXQBIKGARTNDN-WEVVVXLNSA-N 0 1 167.164 1.296 40 30 ADEBMN C/C(=N\O)c1ccc([N+](=O)[O-])s1 4789985 166054957 /nfs/dbraw/zinc/05/49/57/166054957.db2.gz XXGKXJQSNNFWRU-QPJJXVBHSA-N 0 1 186.192 1.855 40 30 ADEBMN C/C(=N\O)c1nc2ccccc2[nH]1 101003604 166056511 /nfs/dbraw/zinc/05/65/11/166056511.db2.gz QHHXVPXFIHXECO-WUXMJOGZSA-N 0 1 175.191 1.761 40 30 ADEBMN CC(N)=NOCc1ccccc1 5520795 166058278 /nfs/dbraw/zinc/05/82/78/166058278.db2.gz VDHDMDWRERYUAV-UHFFFAOYSA-N 0 1 164.208 1.495 40 30 ADEBMN C=C1OC(=CC=CC)C(=O)C1C(C)=O 1568232 166060982 /nfs/dbraw/zinc/06/09/82/166060982.db2.gz IEASNDUVZHQRBP-HSKKLARCSA-N 0 1 192.214 1.909 40 30 ADEBMN CC=CC=C1OC(C)=C(C(C)=O)C1=O 1568232 166060984 /nfs/dbraw/zinc/06/09/84/166060984.db2.gz IEASNDUVZHQRBP-HSKKLARCSA-N 0 1 192.214 1.909 40 30 ADEBMN C=C1OC(=CC=CC)C(=O)C1C(C)=O 1568235 166061850 /nfs/dbraw/zinc/06/18/50/166061850.db2.gz IEASNDUVZHQRBP-WEHQGULRSA-N 0 1 192.214 1.909 40 30 ADEBMN CC=CC=C1OC(C)=C(C(C)=O)C1=O 1568235 166061851 /nfs/dbraw/zinc/06/18/51/166061851.db2.gz IEASNDUVZHQRBP-WEHQGULRSA-N 0 1 192.214 1.909 40 30 ADEBMN C=C1OC(=CC=CC)C(=O)C1C(C)=O 104205488 166068563 /nfs/dbraw/zinc/06/85/63/166068563.db2.gz IEASNDUVZHQRBP-KMOPYBJPSA-N 0 1 192.214 1.909 40 30 ADEBMN CC=CC=C1OC(C)=C(C(C)=O)C1=O 104205488 166068565 /nfs/dbraw/zinc/06/85/65/166068565.db2.gz IEASNDUVZHQRBP-KMOPYBJPSA-N 0 1 192.214 1.909 40 30 ADEBMN C=C1OC(=CC=CC)C(=O)C1C(C)=O 104205485 166068603 /nfs/dbraw/zinc/06/86/03/166068603.db2.gz IEASNDUVZHQRBP-WXOLFVLTSA-N 0 1 192.214 1.909 40 30 ADEBMN CC=CC=C1OC(C)=C(C(C)=O)C1=O 104205485 166068605 /nfs/dbraw/zinc/06/86/05/166068605.db2.gz IEASNDUVZHQRBP-WXOLFVLTSA-N 0 1 192.214 1.909 40 30 ADEBMN C[N+]([O-])=C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4137178 166071292 /nfs/dbraw/zinc/07/12/92/166071292.db2.gz VCMGIVPDDMGHGE-MJBZXSOHSA-N 0 1 195.262 1.593 40 30 ADEBMN C[N+]([O-])=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C 4137179 166072304 /nfs/dbraw/zinc/07/23/04/166072304.db2.gz VCMGIVPDDMGHGE-GEQGLWRUSA-N 0 1 195.262 1.593 40 30 ADEBMN C/N=C\c1cccc(OC)c1 2167417 166072822 /nfs/dbraw/zinc/07/28/22/166072822.db2.gz GMYWIOGIHDHYMK-YFHOEESVSA-N 0 1 149.193 1.744 40 30 ADEBMN C=C(C)CNCc1ccco1 41582016 166122794 /nfs/dbraw/zinc/12/27/94/166122794.db2.gz UVIPHSXPZCOHGF-UHFFFAOYSA-N 0 1 151.209 1.945 40 30 ADEBMN C=C1CNC(=S)S1 967387 166146735 /nfs/dbraw/zinc/14/67/35/166146735.db2.gz YQRRLOOOZNMRIP-UHFFFAOYSA-N 0 1 131.225 1.121 40 30 ADEBMN C=CCN(CC=C)C[C@H]1CO1 45919708 166175820 /nfs/dbraw/zinc/17/58/20/166175820.db2.gz ZDFQOUXHSGUXQZ-VIFPVBQESA-N 0 1 153.225 1.059 40 30 ADEBMN C=CCN(CC=C)C[C@@H]1CO1 45919706 166177745 /nfs/dbraw/zinc/17/77/45/166177745.db2.gz ZDFQOUXHSGUXQZ-SECBINFHSA-N 0 1 153.225 1.059 40 30 ADEBMN C=CCNCc1ccc(C)o1 19875762 166188663 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/nfs/dbraw/zinc/28/63/82/166286382.db2.gz NIQBTDWZXCGVRD-ALCCZGGFSA-N 0 1 156.181 1.432 40 30 ADEBMN C=C(OC(C)=O)C(C)C(C)=O 16889992 166286742 /nfs/dbraw/zinc/28/67/42/166286742.db2.gz NIQBTDWZXCGVRD-FNORWQNLSA-N 0 1 156.181 1.432 40 30 ADEBMN CC(=O)ONC(=N)Cc1ccccc1 226102543 166287560 /nfs/dbraw/zinc/28/75/60/166287560.db2.gz YIWPZURAJXJRJY-UHFFFAOYSA-N 0 1 192.218 1.064 40 30 ADEBMN CC(=O)Oc1c(C)cccc1/C=N/O 216770552 166292842 /nfs/dbraw/zinc/29/28/42/166292842.db2.gz RXJMNQZHSODJLD-IZZDOVSWSA-N 0 1 193.202 1.728 40 30 ADEBMN CC(C)(C#N)c1cc(N)ccn1 261507939 166341439 /nfs/dbraw/zinc/34/14/39/166341439.db2.gz OAJWZRKXQJKDNX-UHFFFAOYSA-N 0 1 161.208 1.465 40 30 ADEBMN CC(C)(C)C(C=O)C=O 2535667 166347796 /nfs/dbraw/zinc/34/77/96/166347796.db2.gz AKQAIASNJCTKGQ-UHFFFAOYSA-N 0 1 128.171 1.047 40 30 ADEBMN CCCc1[nH]nc2c1/C(=N\O)CCC2 18246709 167095761 /nfs/dbraw/zinc/09/57/61/167095761.db2.gz FWIRYZNNRIVXIU-LCYFTJDESA-N 0 1 193.250 1.877 40 30 ADEBMN CCOC(=O)C=C(C)O 100177521 167316414 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30 ADEBMN N#C[C@H]1CC(c2cccc(N)c2)=NO1 165880883 169112634 /nfs/dbraw/zinc/11/26/34/169112634.db2.gz DRKDBWDZHKRLKS-SECBINFHSA-N 0 1 187.202 1.285 40 30 ADEBMN N#Cc1c(CN)ccnc1Cl 95097562 169114364 /nfs/dbraw/zinc/11/43/64/169114364.db2.gz UXFZCWRTWICBNK-UHFFFAOYSA-N 0 1 167.599 1.065 40 30 ADEBMN N#Cc1cc(C=O)cn1-c1ccncc1 225299448 169114912 /nfs/dbraw/zinc/11/49/12/169114912.db2.gz GPTVUPRMOSVUDU-UHFFFAOYSA-N 0 1 197.197 1.556 40 30 ADEBMN N#Cc1cc(/C=N/O)ccc1F 95917769 169115575 /nfs/dbraw/zinc/11/55/75/169115575.db2.gz XURKAMDMPSCECA-VZUCSPMQSA-N 0 1 164.139 1.505 40 30 ADEBMN N#Cc1cc(-c2ccncc2)c[nH]c1=O 155538 169116021 /nfs/dbraw/zinc/11/60/21/169116021.db2.gz SEQOYYYZFNJQSV-UHFFFAOYSA-N 0 1 197.197 1.309 40 30 ADEBMN N#Cc1cc2[nH]cnc2c(Cl)n1 89203098 169117851 /nfs/dbraw/zinc/11/78/51/169117851.db2.gz HORIAUJDZNLOKP-UHFFFAOYSA-N 0 1 178.582 1.483 40 30 ADEBMN N#Cc1cc2ccc(O)cc2oc1=N 4954891 169118287 /nfs/dbraw/zinc/11/82/87/169118287.db2.gz QHGCZECNYVOXKA-UHFFFAOYSA-N 0 1 186.170 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