smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I ZINC000000537842 210250112 /nfs/dbraw/zinc/25/01/12/210250112.db2.gz WEVJJMPVVFNAHZ-VQVTYTSYSA-N 0 0 353.116 -0.929 50 0 FBAARN CN(Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(N)=O)Cc1ccccc1 ZINC000000622536 206817184 /nfs/dbraw/zinc/81/71/84/206817184.db2.gz SKYXCLGHTFJRSN-UHFFFAOYSA-N 0 0 370.413 -0.449 50 0 FBAARN Cc1ccccc1OC[C@H](O)Cn1c(NN)nc2c1c(=O)n(C)c(=O)n2C ZINC000000625676 210252163 /nfs/dbraw/zinc/25/21/63/210252163.db2.gz LQIAFKQVHWLQLO-LLVKDONJSA-N 0 0 374.401 -0.532 50 0 FBAARN Cc1ccccc1OC[C@@H](O)Cn1c(NN)nc2c1c(=O)n(C)c(=O)n2C ZINC000000625680 483395107 /nfs/dbraw/zinc/39/51/07/483395107.db2.gz LQIAFKQVHWLQLO-NSHDSACASA-N 0 0 374.401 -0.532 50 0 FBAARN COc1cccc(N2C[C@@H](O)Cn3c4c(nc32)n(C)c(=O)n(C)c4=O)c1 ZINC000000625920 526162659 /nfs/dbraw/zinc/16/26/59/526162659.db2.gz AQDVXEDKGJPMAA-LLVKDONJSA-N 0 0 357.370 -0.045 50 0 FBAARN COc1cccc(N2C[C@H](O)Cn3c4c(nc32)n(C)c(=O)n(C)c4=O)c1 ZINC000000625922 526165877 /nfs/dbraw/zinc/16/58/77/526165877.db2.gz AQDVXEDKGJPMAA-NSHDSACASA-N 0 0 357.370 -0.045 50 0 FBAARN Cn1c2nc(NC3CCCCC3)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000625962 210252312 /nfs/dbraw/zinc/25/23/12/210252312.db2.gz WHOFOFTXZYYRNQ-NSHDSACASA-N 0 0 351.407 -0.469 50 0 FBAARN Cn1c2nc(NC3CCCCC3)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000625966 210251557 /nfs/dbraw/zinc/25/15/57/210251557.db2.gz WHOFOFTXZYYRNQ-LLVKDONJSA-N 0 0 351.407 -0.469 50 0 FBAARN Cn1c2nc(NCCc3ccccc3)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000626027 210252200 /nfs/dbraw/zinc/25/22/00/210252200.db2.gz HOCYOYSKWWWITN-ZDUSSCGKSA-N 0 0 373.413 -0.559 50 0 FBAARN Cn1c2nc(NCCc3ccccc3)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000626028 210252204 /nfs/dbraw/zinc/25/22/04/210252204.db2.gz HOCYOYSKWWWITN-CYBMUJFWSA-N 0 0 373.413 -0.559 50 0 FBAARN CC(C)OC[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000626058 483395436 /nfs/dbraw/zinc/39/54/36/483395436.db2.gz PVXQPTFLLNMCFV-LLVKDONJSA-N 0 0 351.407 -0.191 50 0 FBAARN CC(C)OC[C@@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000626061 483395042 /nfs/dbraw/zinc/39/50/42/483395042.db2.gz PVXQPTFLLNMCFV-NSHDSACASA-N 0 0 351.407 -0.191 50 0 FBAARN Cn1c2nc(NCCc3ccccc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000000626068 483395036 /nfs/dbraw/zinc/39/50/36/483395036.db2.gz PQWIYMGDCMNOBE-LBPRGKRZSA-N 0 0 359.386 -0.569 50 0 FBAARN Cn1c2nc(NCCc3ccccc3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000000626070 210251904 /nfs/dbraw/zinc/25/19/04/210251904.db2.gz PQWIYMGDCMNOBE-GFCCVEGCSA-N 0 0 359.386 -0.569 50 0 FBAARN CC(=O)Nc1ccc(S(=O)(=O)NN2CCS(=O)(=O)[C@@H](C)C2)cc1 ZINC000000626151 206816713 /nfs/dbraw/zinc/81/67/13/206816713.db2.gz SIOGIQXLRRYFKO-JTQLQIEISA-N 0 0 361.445 -0.043 50 0 FBAARN CC(=O)Nc1ccc(S(=O)(=O)NN2CCS(=O)(=O)[C@H](C)C2)cc1 ZINC000000626154 483394840 /nfs/dbraw/zinc/39/48/40/483394840.db2.gz SIOGIQXLRRYFKO-SNVBAGLBSA-N 0 0 361.445 -0.043 50 0 FBAARN Cn1c2nc(NCc3ccccc3)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000626178 210252380 /nfs/dbraw/zinc/25/23/80/210252380.db2.gz QKNAVASCRUCJEC-LBPRGKRZSA-N 0 0 359.386 -0.601 50 0 FBAARN Cn1c2nc(NCc3ccccc3)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000626180 483395006 /nfs/dbraw/zinc/39/50/06/483395006.db2.gz QKNAVASCRUCJEC-GFCCVEGCSA-N 0 0 359.386 -0.601 50 0 FBAARN COc1ccc(N2C[C@@H](O)Cn3c4c(nc32)n(C)c(=O)n(C)c4=O)cc1 ZINC000000626228 524445231 /nfs/dbraw/zinc/44/52/31/524445231.db2.gz HCPMPXDDKWHLTN-LLVKDONJSA-N 0 0 357.370 -0.045 50 0 FBAARN COc1ccc(N2C[C@H](O)Cn3c4c(nc32)n(C)c(=O)n(C)c4=O)cc1 ZINC000000626230 524448575 /nfs/dbraw/zinc/44/85/75/524448575.db2.gz HCPMPXDDKWHLTN-NSHDSACASA-N 0 0 357.370 -0.045 50 0 FBAARN Cn1c2nc(N(CCO)CCO)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000000633219 203935267 /nfs/dbraw/zinc/93/52/67/203935267.db2.gz WDCOTWRPVWQZBQ-UHFFFAOYSA-N 0 0 373.413 -0.543 50 0 FBAARN CC(C)OC[C@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000633294 206818039 /nfs/dbraw/zinc/81/80/39/206818039.db2.gz OQXUHVPENAGNPY-LLVKDONJSA-N 0 0 367.406 -0.954 50 0 FBAARN CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)CO ZINC000000637619 219307638 /nfs/dbraw/zinc/30/76/38/219307638.db2.gz DECCTQFROIBJJH-ZDUSSCGKSA-N 0 0 373.413 -0.577 50 0 FBAARN CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)CO ZINC000000637622 483395185 /nfs/dbraw/zinc/39/51/85/483395185.db2.gz DECCTQFROIBJJH-CYBMUJFWSA-N 0 0 373.413 -0.577 50 0 FBAARN Cn1c2nc(SC[C@H](O)CO)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000000637673 219307920 /nfs/dbraw/zinc/30/79/20/219307920.db2.gz YNPUAGSXGQHUGK-LLVKDONJSA-N 0 0 362.411 -0.083 50 0 FBAARN Cn1c2nc(SC[C@@H](O)CO)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000000637678 483394922 /nfs/dbraw/zinc/39/49/22/483394922.db2.gz YNPUAGSXGQHUGK-NSHDSACASA-N 0 0 362.411 -0.083 50 0 FBAARN Cn1c2nc(N3CCCCCC3)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000637917 219307525 /nfs/dbraw/zinc/30/75/25/219307525.db2.gz ABNHNORNRHMTOH-NSHDSACASA-N 0 0 351.407 -0.833 50 0 FBAARN Cn1c2nc(N3CCCCCC3)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000637920 219307898 /nfs/dbraw/zinc/30/78/98/219307898.db2.gz ABNHNORNRHMTOH-LLVKDONJSA-N 0 0 351.407 -0.833 50 0 FBAARN Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000000638150 209371785 /nfs/dbraw/zinc/37/17/85/209371785.db2.gz MBXHULDEJNNQLN-RGCMKSIDSA-N 0 0 362.338 -0.679 50 0 FBAARN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1OC(C)=O ZINC000000639889 483837915 /nfs/dbraw/zinc/83/79/15/483837915.db2.gz RMUZLVNNQAJVHA-JSRQGNBESA-N 0 0 353.371 -0.282 50 0 FBAARN Cn1c2ncn(CC(=O)Nc3ccc(C(N)=O)cc3)c2c(=O)n(C)c1=O ZINC000000671043 210224784 /nfs/dbraw/zinc/22/47/84/210224784.db2.gz HSRZBASZZKIRGI-UHFFFAOYSA-N 0 0 356.342 -0.829 50 0 FBAARN COc1ccc(NC[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000704297 210263315 /nfs/dbraw/zinc/26/33/15/210263315.db2.gz HJBJUUQROIWMFZ-GFCCVEGCSA-N 0 0 359.386 -0.085 50 0 FBAARN COc1ccc(NC[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000704298 483395223 /nfs/dbraw/zinc/39/52/23/483395223.db2.gz HJBJUUQROIWMFZ-LBPRGKRZSA-N 0 0 359.386 -0.085 50 0 FBAARN CCOC(=O)CNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000000712150 483853715 /nfs/dbraw/zinc/85/37/15/483853715.db2.gz IDQKGOWDTIIVJQ-UHFFFAOYSA-N 0 0 352.395 -0.480 50 0 FBAARN Cn1c2cn(C(CO)(CO)CO)c(-c3ccccc3)c2c(=O)n(C)c1=O ZINC000000801308 483863816 /nfs/dbraw/zinc/86/38/16/483863816.db2.gz BYEDCPAONWEOCV-UHFFFAOYSA-N 0 0 359.382 -0.622 50 0 FBAARN Cc1ccc(-c2c3c(cn2C(CO)(CO)CO)n(C)c(=O)n(C)c3=O)cc1 ZINC000000801317 483395471 /nfs/dbraw/zinc/39/54/71/483395471.db2.gz RRSMUSKGFRRHDO-UHFFFAOYSA-N 0 0 373.409 -0.314 50 0 FBAARN Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)c1 ZINC000000801702 203951866 /nfs/dbraw/zinc/95/18/66/203951866.db2.gz IIZXXXHROOXRIO-LBPRGKRZSA-N 0 0 359.386 -0.161 50 0 FBAARN Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)c1 ZINC000000801703 219323662 /nfs/dbraw/zinc/32/36/62/219323662.db2.gz IIZXXXHROOXRIO-GFCCVEGCSA-N 0 0 359.386 -0.161 50 0 FBAARN CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000000816524 483395256 /nfs/dbraw/zinc/39/52/56/483395256.db2.gz LUGHTUZAYAKWEN-UHFFFAOYSA-N 0 0 351.425 -0.062 50 0 FBAARN CCc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000000822933 210276411 /nfs/dbraw/zinc/27/64/11/210276411.db2.gz IMBPIUQYWIXNBR-LLVKDONJSA-N 0 0 374.401 -0.289 50 0 FBAARN CCc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000000822934 210275382 /nfs/dbraw/zinc/27/53/82/210275382.db2.gz IMBPIUQYWIXNBR-NSHDSACASA-N 0 0 374.401 -0.289 50 0 FBAARN Cn1c2nc3n(c2c(=O)n(CC(N)=O)c1=O)CCCN3c1ccccc1 ZINC000000828245 132251974 /nfs/dbraw/zinc/25/19/74/132251974.db2.gz SDEKIZWUMZYMFO-UHFFFAOYSA-N 0 0 354.370 -0.076 50 0 FBAARN CC(C)OC[C@H](O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850870 483900987 /nfs/dbraw/zinc/90/09/87/483900987.db2.gz JHDFFNYDJADEAH-SSDOTTSWSA-N 0 0 361.196 -0.028 50 0 FBAARN CC(C)OC[C@@H](O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850871 483900924 /nfs/dbraw/zinc/90/09/24/483900924.db2.gz JHDFFNYDJADEAH-ZETCQYMHSA-N 0 0 361.196 -0.028 50 0 FBAARN CC(C)OC[C@@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850904 219330889 /nfs/dbraw/zinc/33/08/89/219330889.db2.gz OQXUHVPENAGNPY-NSHDSACASA-N 0 0 367.406 -0.954 50 0 FBAARN COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000851773 210280696 /nfs/dbraw/zinc/28/06/96/210280696.db2.gz XSYUZOHPYNSSFD-UHFFFAOYSA-N 0 0 357.370 -0.241 50 0 FBAARN COc1ccccc1CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000851774 483395382 /nfs/dbraw/zinc/39/53/82/483395382.db2.gz GQQGQMZEIMXPAX-UHFFFAOYSA-N 0 0 357.370 -0.241 50 0 FBAARN COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000851776 219330628 /nfs/dbraw/zinc/33/06/28/219330628.db2.gz ZBECPCXJSKEXDH-UHFFFAOYSA-N 0 0 371.353 -0.141 50 0 FBAARN COC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000851803 210281121 /nfs/dbraw/zinc/28/11/21/210281121.db2.gz APFOMGKYUZJNSR-UHFFFAOYSA-N 0 0 371.353 -0.141 50 0 FBAARN CCOC(=O)c1c(N)onc1P(=O)(N1CCOCC1)N1CCOCC1 ZINC000000855941 206136781 /nfs/dbraw/zinc/13/67/81/206136781.db2.gz KKWJPHQYEVDYTO-UHFFFAOYSA-N 0 0 374.334 -0.084 50 0 FBAARN CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO ZINC000000863240 210283097 /nfs/dbraw/zinc/28/30/97/210283097.db2.gz HORXAFZJAGPQLK-LBPRGKRZSA-N 0 0 359.386 -0.587 50 0 FBAARN CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO ZINC000000863241 203959265 /nfs/dbraw/zinc/95/92/65/203959265.db2.gz HORXAFZJAGPQLK-GFCCVEGCSA-N 0 0 359.386 -0.587 50 0 FBAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(=O)N3c1ccc2c(c1)OCO2 ZINC000000870604 483998350 /nfs/dbraw/zinc/99/83/50/483998350.db2.gz NATZEHVWVASTBG-UHFFFAOYSA-N 0 0 355.310 -0.159 50 0 FBAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(=O)N3c1ccc2c(c1)OCCO2 ZINC000000870605 210285448 /nfs/dbraw/zinc/28/54/48/210285448.db2.gz PDZAJRNKWOCRQV-UHFFFAOYSA-N 0 0 369.337 -0.117 50 0 FBAARN Cn1c2nc(N(CCO)CCO)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000000891967 210286652 /nfs/dbraw/zinc/28/66/52/210286652.db2.gz PJYFGXZPMCOCPU-UHFFFAOYSA-N 0 0 373.413 -0.727 50 0 FBAARN Cn1c2ncn(CC(=O)NCc3ccc4c(c3)OCO4)c2c(=O)n(C)c1=O ZINC000000892819 203916861 /nfs/dbraw/zinc/91/68/61/203916861.db2.gz JPTMRBCYBDCYBQ-UHFFFAOYSA-N 0 0 371.353 -0.521 50 0 FBAARN Cn1c2ncn(CC(=O)Nc3ccccc3C(N)=O)c2c(=O)n(C)c1=O ZINC000000898099 210225718 /nfs/dbraw/zinc/22/57/18/210225718.db2.gz IHVIJIISYLULBR-UHFFFAOYSA-N 0 0 356.342 -0.829 50 0 FBAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000000899598 219337854 /nfs/dbraw/zinc/33/78/54/219337854.db2.gz FCWZBIQRIASUHT-UHFFFAOYSA-N 0 0 361.445 -0.089 50 0 FBAARN Cn1c2nc(N(CCO)CCO)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000000902714 210288059 /nfs/dbraw/zinc/28/80/59/210288059.db2.gz GQYJDLMNTYWIBS-UHFFFAOYSA-N 0 0 359.386 -0.737 50 0 FBAARN Cc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)cc1 ZINC000000917039 219340204 /nfs/dbraw/zinc/34/02/04/219340204.db2.gz WJXNCFXHWWYLMG-UHFFFAOYSA-N 0 0 356.386 -0.160 50 0 FBAARN Cc1ccccc1OC[C@H](O)Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000000917048 484225024 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