smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C(=O)C(=O)c2c3ccc(O)cc3[nH]c21 ZINC000073165676 187234154 /nfs/dbraw/zinc/23/41/54/187234154.db2.gz JGPRUCFGUSXLES-UHFFFAOYSA-N 0 0 229.235 1.917 1 10 in-vitro BDCFRN CCC(C)(C)NC1=C(O)C(=O)[C@@H]1c1cccnc1 ZINC000028474133 168302127 /nfs/dbraw/zinc/30/21/27/168302127.db2.gz CSMZSEGQHQLHGH-MNOVXSKESA-N 0 0 246.310 1.464 1 10 BDCFRN CCC(C)(C)NC1=C(O)C(=O)[C@H]1c1cccnc1 ZINC000028474137 168301700 /nfs/dbraw/zinc/30/17/00/168301700.db2.gz CSMZSEGQHQLHGH-QWRGUYRKSA-N 0 0 246.310 1.464 1 10 BDCFRN CC[C@@]1(Cc2ccc(N)cc2)CCC(=O)NC1=O ZINC000095570925 171212755 /nfs/dbraw/zinc/21/27/55/171212755.db2.gz SMYZVPCWCHZRDC-AWEZNQCLSA-N 0 0 246.310 1.644 1 10 BDCFRN CCCn1cnc2c1ncnc2NN=O ZINC000005807502 187248372 /nfs/dbraw/zinc/24/83/72/187248372.db2.gz XWMVIGIQWLWHSC-UHFFFAOYSA-N 0 0 206.209 1.709 1 10 BDCFRN CCOC(=O)[C@@H]1C[C@H]1c1ccc(O)c(O)c1 ZINC000005831285 187248879 /nfs/dbraw/zinc/24/88/79/187248879.db2.gz SWRWEMYWKUYJNN-DTWKUNHWSA-N 0 0 222.240 1.764 1 10 BDCFRN Cc1cc(=O)n2c(c1)-c1cc(O)c(O)cc1CC2 ZINC000096935343 187976220 /nfs/dbraw/zinc/97/62/20/187976220.db2.gz MWPWYALLGMEUHY-UHFFFAOYSA-N 0 0 243.262 1.791 1 10 BDCFRN CCC(C)(C)NC1=C(O)C(=O)[C@@H]1c1cccnc1 ZINC000028474127 168303106 /nfs/dbraw/zinc/30/31/06/168303106.db2.gz CSMZSEGQHQLHGH-GHMZBOCLSA-N 0 0 246.310 1.464 1 10 BDCFRN CC(C)OC(=O)CCc1ccc(O)c(O)c1 ZINC000169350296 167159743 /nfs/dbraw/zinc/15/97/43/167159743.db2.gz HDZYZILZFWKXGN-UHFFFAOYSA-N 0 0 224.256 1.982 1 10 BDCFRN CCN(CO)/N=N/c1ccc(C(=O)OC)cc1 ZINC000005850915 169877531 /nfs/dbraw/zinc/87/75/31/169877531.db2.gz KWHQXDKHEDLOSK-OUKQBFOZSA-N 0 0 237.259 1.744 1 10 BDCFRN Cc1cc2c(o1)C(=O)c1c[nH]c(=O)cc1C2=O ZINC000027995355 178292911 /nfs/dbraw/zinc/29/29/11/178292911.db2.gz DSIKOGNFKDWFRQ-UHFFFAOYSA-N 0 0 229.191 1.052 1 10 BDCFRN CCCN(CCC)N=Nc1nc[nH]c1C(N)=O ZINC000018188817 169140324 /nfs/dbraw/zinc/14/03/24/169140324.db2.gz JVXLFEGFUVRHFF-CCEZHUSRSA-N 0 0 238.295 1.629 1 10 BDCFRN CCOC(=O)c1ncoc1-c1ccc(O)c(O)c1 ZINC000040845061 170308919 /nfs/dbraw/zinc/30/89/19/170308919.db2.gz PTISBUQBEKYVSU-UHFFFAOYSA-N 0 0 249.222 1.930 1 10 BDCFRN CCn1nnc2c1C(=O)c1ccccc1C2=O ZINC000066259103 172287512 /nfs/dbraw/zinc/28/75/12/172287512.db2.gz ZVLAOOKTOHWZBG-UHFFFAOYSA-N 0 0 227.223 1.073 1 10 BDCFRN Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-] ZINC000014949079 181773746 /nfs/dbraw/zinc/77/37/46/181773746.db2.gz IXYLIAXCCAHPJQ-OUKQBFOZSA-N 0 0 247.218 1.898 1 10 BDCFRN O=C1c2ccccc2C(=O)c2ncc(CO)cc21 ZINC000028017306 182845640 /nfs/dbraw/zinc/84/56/40/182845640.db2.gz RNIAKKYOBFPDRQ-UHFFFAOYSA-N 0 0 239.230 1.349 1 10 BDCFRN CCCc1nc(N=NN(C)C)c(C(N)=O)[nH]1 ZINC000017885200 169583182 /nfs/dbraw/zinc/58/31/82/169583182.db2.gz ZJLZBDRITOQGBW-BUHFOSPRSA-N 0 0 224.268 1.021 1 10 BDCFRN O=c1cc2[nH]c3ccccc3c(O)c-2c(O)c1O ZINC000014774871 560226084 /nfs/dbraw/zinc/22/60/84/560226084.db2.gz HTCPQSUPNINIOJ-UHFFFAOYSA-N 0 0 243.218 1.798 1 10 biogenic,in-vitro BDCFRN Cc1ccc2c(c1)[n+]([O-])c1ccc(N)cc1[n+]2[O-] ZINC000101002763 178958282 /nfs/dbraw/zinc/95/82/82/178958282.db2.gz WWNBNHSGYPTREZ-UHFFFAOYSA-N 0 0 241.250 1.150 1 10 BDCFRN CCOC(=O)c1c[nH]nc1N=NN(C)C ZINC000018252463 170300479 /nfs/dbraw/zinc/30/04/79/170300479.db2.gz NSPHOSJPVHHXCL-VAWYXSNFSA-N 0 0 211.225 1.147 1 10 BDCFRN CC[NH2+]Cc1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000095597469 170125503 /nfs/dbraw/zinc/12/55/03/170125503.db2.gz GAQFQXHAYUYRRH-UHFFFAOYSA-N 0 0 247.254 1.958 1 10 BDCFRN C[C@@H]1CC[C@@H]2O[C@@]23C(=O)C(=O)[C@@H]2[C@@H](C2(C)C)[C@@]13C ZINC000015152766 560229026 /nfs/dbraw/zinc/22/90/26/560229026.db2.gz NGUGLLPTHUYIGI-CKRUZVNXSA-N 0 0 248.322 1.984 1 10 biogenic,in-vitro BDCFRN Cc1cc2c(o1)C(=O)c1cc(=O)[nH]cc1C2=O ZINC000000025758 178292885 /nfs/dbraw/zinc/29/28/85/178292885.db2.gz GEWXHQNMJVXBTQ-UHFFFAOYSA-N 0 0 229.191 1.052 1 10 BDCFRN Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1 ZINC000014949084 181773898 /nfs/dbraw/zinc/77/38/98/181773898.db2.gz KNSDLOIIFWEGLS-OUKQBFOZSA-N 0 0 247.218 1.898 1 10 BDCFRN O=NN(O)N1CCN(c2ccccc2)CC1 ZINC000040867030 132349015 /nfs/dbraw/zinc/34/90/15/132349015.db2.gz RFKIBMHVRAWQCO-KAMYIIQDSA-N 0 0 222.248 1.075 1 10 BDCFRN CNC1=NC(=O)C(=Cc2ccc(O)cc2)S1 ZINC000095558543 173321795 /nfs/dbraw/zinc/32/17/95/173321795.db2.gz YSVYKZPZIBNQCQ-TWGQIWQCSA-N 0 0 234.280 1.582 1 10 BDCFRN C[N+]1([O-])CCc2c[nH]c3ccc(O)c(c23)C1 ZINC000015212895 717111213 /nfs/dbraw/zinc/11/12/13/717111213.db2.gz WVMOSIYLIYRNPY-UHFFFAOYSA-N 0 0 218.256 1.874 1 10 BDCFRN CCC(C)(C)NC1=C(O)C(=O)[C@H]1c1cccnc1 ZINC000028474135 168303520 /nfs/dbraw/zinc/30/35/20/168303520.db2.gz CSMZSEGQHQLHGH-WDEREUQCSA-N 0 0 246.310 1.464 1 10 BDCFRN CCOC(=O)[C@@H]1C[C@@H]1c1ccc(O)c(O)c1 ZINC000005831256 188277990 /nfs/dbraw/zinc/27/79/90/188277990.db2.gz SWRWEMYWKUYJNN-RKDXNWHRSA-N 0 0 222.240 1.764 1 10 BDCFRN O=C1N=CNC(=O)C1=NNc1ccccc1 ZINC000096901538 182978943 /nfs/dbraw/zinc/97/89/43/182978943.db2.gz IAEMONUXDVJCEA-YPKPFQOOSA-N 0 0 216.200 1.891 1 10 BDCFRN O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc[n+]([O-])c2c1 ZINC000031544431 182941011 /nfs/dbraw/zinc/94/10/11/182941011.db2.gz FKWGRIVWGOFXRM-UHFFFAOYSA-N 0 0 235.155 1.290 1 10 BDCFRN CCCOC(=O)CCc1ccc(O)c(O)c1 ZINC000103253919 169297431 /nfs/dbraw/zinc/29/74/31/169297431.db2.gz KSVFKVOUIYWQBG-UHFFFAOYSA-N 0 0 224.256 1.984 1 10 BDCFRN CC(C)Cc1nc(N=NN(C)C)c(C(N)=O)[nH]1 ZINC000018125820 187761803 /nfs/dbraw/zinc/76/18/03/187761803.db2.gz ZSUQBZBQPMMILQ-CCEZHUSRSA-N 0 0 238.295 1.267 1 10 BDCFRN CN1CCN(/N=N/c2ccccc2)CC1 ZINC000045284090 173065780 /nfs/dbraw/zinc/06/57/80/173065780.db2.gz NJEOTNMQMBWALJ-OUKQBFOZSA-N 0 0 204.277 1.933 1 10 BDCFRN CN(C)/N=N/c1ccc2[nH]c(=O)[nH]c2c1 ZINC000001649666 172353031 /nfs/dbraw/zinc/35/30/31/172353031.db2.gz NRRTWQIEQWKPCR-OUKQBFOZSA-N 0 0 205.221 1.417 1 10 BDCFRN COc1cccc2c1C(=O)c1cnccc1C2=O ZINC000028128294 175301012 /nfs/dbraw/zinc/30/10/12/175301012.db2.gz YGNXLFRYNTXWCD-UHFFFAOYSA-N 0 0 239.230 1.866 1 10 BDCFRN COC(=O)c1ccc([N+]([O-])=NC#N)cc1 ZINC000070454295 560048480 /nfs/dbraw/zinc/04/84/80/560048480.db2.gz QDHKYOBUPUKGPM-QXMHVHEDSA-N 0 0 205.173 1.548 1 10 biogenic,in-vitro BDCFRN Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000014490611 560221949 /nfs/dbraw/zinc/22/19/49/560221949.db2.gz JYJNQZBODMZAMR-UHFFFAOYSA-N 0 0 244.202 1.775 1 10 biogenic,in-vitro BDCFRN