smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)NC1(N)C(=O)NC(=O)NC1=O ZINC000001590963 181256903 /nfs/dbraw/zinc/25/69/03/181256903.db2.gz BMYPTJAIXVUJAY-UHFFFAOYSA-N 0 2 201.142 -3.324 40 0 BAABLN Cc1nn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000001596424 180393359 /nfs/dbraw/zinc/39/33/59/180393359.db2.gz LXHOFEUVCQUXRZ-LYFYHCNISA-N 0 2 243.219 -2.119 40 0 BAABLN CS(=O)(=O)CC[C@@H]([NH3+])[P@](=O)([O-])O ZINC000001643467 383914422 /nfs/dbraw/zinc/91/44/22/383914422.db2.gz OVQVMRUICUZELT-BYPYZUCNSA-N 0 2 217.183 -1.116 40 0 BAABLN CS(=O)(=O)CC[C@@H]([NH3+])[P@@](=O)([O-])O ZINC000001643467 383914405 /nfs/dbraw/zinc/91/44/05/383914405.db2.gz OVQVMRUICUZELT-BYPYZUCNSA-N 0 2 217.183 -1.116 40 0 BAABLN O=C1NC(=O)C(O)(Cc2ccccn2)C(=O)N1 ZINC000001706747 342710187 /nfs/dbraw/zinc/71/01/87/342710187.db2.gz AVCKKGDHUCWQCY-UHFFFAOYSA-N 0 2 235.199 -1.279 40 0 BAABLN O=c1[nH]c(=O)c2nc3nonc3nc2[nH]1 ZINC000003162998 344538053 /nfs/dbraw/zinc/53/80/53/344538053.db2.gz BRSJGTWCJIXXMY-UHFFFAOYSA-N 0 2 206.121 -1.457 40 0 BAABLN O=c1cnn([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000004160021 183007697 /nfs/dbraw/zinc/00/76/97/183007697.db2.gz JBPNKDXGFWRDOM-QMTIVRBISA-N 0 2 245.191 -3.457 40 0 BAABLN O=c1cnn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000004160022 183008045 /nfs/dbraw/zinc/00/80/45/183008045.db2.gz JBPNKDXGFWRDOM-SHUUEZRQSA-N 0 2 245.191 -3.457 40 0 BAABLN O=c1cnn([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004160023 183008291 /nfs/dbraw/zinc/00/82/91/183008291.db2.gz JBPNKDXGFWRDOM-UMWONPOSSA-N 0 2 245.191 -3.457 40 0 BAABLN O=c1cnn([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004160024 183008316 /nfs/dbraw/zinc/00/83/16/183008316.db2.gz JBPNKDXGFWRDOM-XYXSHXKPSA-N 0 2 245.191 -3.457 40 0 BAABLN O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004342824 183007495 /nfs/dbraw/zinc/00/74/95/183007495.db2.gz WYXSYVWAUAUWLD-CDGOZMSNSA-N 0 2 245.191 -3.457 40 0 in-vitro BAABLN O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004342826 183008338 /nfs/dbraw/zinc/00/83/38/183008338.db2.gz WYXSYVWAUAUWLD-HTPUFBNKSA-N 0 2 245.191 -3.457 40 0 in-vitro BAABLN Cc1nn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000004876920 180393219 /nfs/dbraw/zinc/39/32/19/180393219.db2.gz LXHOFEUVCQUXRZ-ACZMJKKPSA-N 0 2 243.219 -2.119 40 0 BAABLN Cc1nn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000004876921 180393108 /nfs/dbraw/zinc/39/31/08/180393108.db2.gz LXHOFEUVCQUXRZ-VQVTYTSYSA-N 0 2 243.219 -2.119 40 0 BAABLN Cc1nn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000004876923 180393115 /nfs/dbraw/zinc/39/31/15/180393115.db2.gz LXHOFEUVCQUXRZ-DSYKOEDSSA-N 0 2 243.219 -2.119 40 0 BAABLN NC(=S)NNC1(O)C(=O)NC(=O)NC1=O ZINC000005187431 188277927 /nfs/dbraw/zinc/27/79/27/188277927.db2.gz GOHDTOFXBVDEDM-UHFFFAOYSA-N 0 2 233.209 -3.621 40 0 BAABLN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)o1 ZINC000005502194 342764841 /nfs/dbraw/zinc/76/48/41/342764841.db2.gz XIRKXQIOPDWGMW-MGCNEYSASA-N 0 2 234.164 -3.259 40 0 BAABLN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)o1 ZINC000005502215 342764714 /nfs/dbraw/zinc/76/47/14/342764714.db2.gz XIRKXQIOPDWGMW-SQOUGZDYSA-N 0 2 234.164 -3.259 40 0 BAABLN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)o1 ZINC000005502307 342764941 /nfs/dbraw/zinc/76/49/41/342764941.db2.gz XIRKXQIOPDWGMW-NEEWWZBLSA-N 0 2 234.164 -3.259 40 0 BAABLN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)o1 ZINC000005502329 342764885 /nfs/dbraw/zinc/76/48/85/342764885.db2.gz XIRKXQIOPDWGMW-SKNVOMKLSA-N 0 2 234.164 -3.259 40 0 BAABLN CS(=O)(=O)CC[C@H]([NH3+])[P@](=O)([O-])O ZINC000006425006 385114510 /nfs/dbraw/zinc/11/45/10/385114510.db2.gz OVQVMRUICUZELT-SCSAIBSYSA-N 0 2 217.183 -1.116 40 0 BAABLN CS(=O)(=O)CC[C@H]([NH3+])[P@@](=O)([O-])O ZINC000006425006 385114502 /nfs/dbraw/zinc/11/45/02/385114502.db2.gz OVQVMRUICUZELT-SCSAIBSYSA-N 0 2 217.183 -1.116 40 0 BAABLN O=c1cnn([C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000011691714 183007995 /nfs/dbraw/zinc/00/79/95/183007995.db2.gz JBPNKDXGFWRDOM-CDGOZMSNSA-N 0 2 245.191 -3.457 40 0 BAABLN CS(=O)(=O)c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1 ZINC000017289232 384486277 /nfs/dbraw/zinc/48/62/77/384486277.db2.gz ICYVTTARDZBDNT-UHFFFAOYSA-N 0 2 230.205 -1.245 40 0 BAABLN O=S(=O)([O-])CN1CC[NH+](CCO)CC1 ZINC000019366017 342946906 /nfs/dbraw/zinc/94/69/06/342946906.db2.gz FIBMVGIMBWAZQO-UHFFFAOYSA-N 0 2 224.282 -1.558 40 0 BAABLN O=C([O-])C[C@@H]1C[NH+]=C(N2CCOCC2)NC1=O ZINC000022126945 384736716 /nfs/dbraw/zinc/73/67/16/384736716.db2.gz YLNLBFXWYCZNLP-SSDOTTSWSA-N 0 2 241.247 -1.105 40 0 BAABLN O=C([O-])C[C@H]1C[NH+]=C(N2CCOCC2)NC1=O ZINC000022126948 384736374 /nfs/dbraw/zinc/73/63/74/384736374.db2.gz YLNLBFXWYCZNLP-ZETCQYMHSA-N 0 2 241.247 -1.105 40 0 BAABLN CCOC(=O)Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000026898885 170235399 /nfs/dbraw/zinc/23/53/99/170235399.db2.gz UVINUVSNJBJBTL-UHFFFAOYSA-N 0 2 214.177 -1.126 40 0 BAABLN O=c1[nH]c(=O)n(CN2CCOCC2)c(=O)[nH]1 ZINC000033773194 343260877 /nfs/dbraw/zinc/26/08/77/343260877.db2.gz FSYHBSYLCFINEU-UHFFFAOYSA-N 0 2 228.208 -2.485 40 0 BAABLN COc1cc2[nH]c(C(=O)O)c(N)c2cc1OC ZINC000039214982 347185688 /nfs/dbraw/zinc/18/56/88/347185688.db2.gz ICBLEQAEEDQKFF-JTQLQIEISA-N 0 2 236.227 -1.143 40 0 BAABLN O=c1[nH]c2c([nH]c1=O)=C[C@H]1N=CN=C1C=2 ZINC000039599905 347191685 /nfs/dbraw/zinc/19/16/85/347191685.db2.gz AVYPYRKZNIYOSX-SCSAIBSYSA-N 0 2 202.173 -2.511 40 0 BAABLN O=c1[nH]c2c([nH]c1=O)=C[C@@H]1N=CN=C1C=2 ZINC000039599908 347191812 /nfs/dbraw/zinc/19/18/12/347191812.db2.gz AVYPYRKZNIYOSX-BYPYZUCNSA-N 0 2 202.173 -2.511 40 0 BAABLN Cn1nc(S(=O)(=O)NN)c(=O)n(C)c1=O ZINC000040537717 387579799 /nfs/dbraw/zinc/57/97/99/387579799.db2.gz KCUNZBLXFOMFBV-UHFFFAOYSA-N 0 2 235.225 -3.369 40 0 BAABLN c1cnc(-c2nn[nH]n2)c(-c2nn[nH]n2)n1 ZINC000095251679 349868364 /nfs/dbraw/zinc/86/83/64/349868364.db2.gz CBJAEVFEWZSWOH-UHFFFAOYSA-N 0 2 216.168 -1.163 40 0 BAABLN Cn1[nH]c([C@@H]2CN(CC(N)=O)CCO2)cc1=O ZINC000100683556 384651763 /nfs/dbraw/zinc/65/17/63/384651763.db2.gz IRLVRQLDKZAEKF-QMMMGPOBSA-N 0 2 240.263 -1.016 40 0 BAABLN Cn1[nH]c([C@H]2CN(CC(N)=O)CCO2)cc1=O ZINC000100683559 384651929 /nfs/dbraw/zinc/65/19/29/384651929.db2.gz IRLVRQLDKZAEKF-MRVPVSSYSA-N 0 2 240.263 -1.016 40 0 BAABLN C[C@H](O)[C@H](O)[C@@H]1C=Nc2c([nH]c(N)nc2=O)N1 ZINC000136658286 345817826 /nfs/dbraw/zinc/81/78/26/345817826.db2.gz RGCXAAJZQIYZBG-FKZODXBYSA-N 0 2 239.235 -1.410 40 0 BAABLN C[C@H](O)[C@@H](O)[C@@H]1C=Nc2c([nH]c(N)nc2=O)N1 ZINC000136658374 345817748 /nfs/dbraw/zinc/81/77/48/345817748.db2.gz RGCXAAJZQIYZBG-RVJQKOHUSA-N 0 2 239.235 -1.410 40 0 BAABLN COCC(=O)N[C@@H]1C[N@@H+](CC(=O)[O-])C[C@H]1O ZINC000257292331 174053986 /nfs/dbraw/zinc/05/39/86/174053986.db2.gz QLABMLFKZJKSHD-RNFRBKRXSA-N 0 2 232.236 -2.121 40 0 BAABLN COCC(=O)N[C@@H]1C[N@H+](CC(=O)[O-])C[C@H]1O ZINC000257292331 174053983 /nfs/dbraw/zinc/05/39/83/174053983.db2.gz QLABMLFKZJKSHD-RNFRBKRXSA-N 0 2 232.236 -2.121 40 0 BAABLN COc1cc2[nH]c(C(=O)O)c(N)c2cc1OC ZINC000409418944 175023608 /nfs/dbraw/zinc/02/36/08/175023608.db2.gz ICBLEQAEEDQKFF-SNVBAGLBSA-N 0 2 236.227 -1.143 40 0 BAABLN