smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCN(C)C(=O)CNC(=O)c1ncccc1[O-])C(=O)CNC(=O)c1ncccc1[O-] ZINC000480549494 1067842553 /nfs/dbraw/zinc/84/25/53/1067842553.db2.gz CUADIABSNDLUBW-UHFFFAOYSA-N -2 3 444.448 -1.036 20 0 IAADHL CC(C)[C@@H](CNC(=O)CCn1cc[n-]c(=O)c1=O)NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000733957261 1068000918 /nfs/dbraw/zinc/00/09/18/1068000918.db2.gz CBYISSOFHYZBCR-CYBMUJFWSA-N -2 3 434.453 -1.876 20 0 IAADHL CC(C)[C@H](CNC(=O)CCn1cc[n-]c(=O)c1=O)NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000733957264 1068001189 /nfs/dbraw/zinc/00/11/89/1068001189.db2.gz CBYISSOFHYZBCR-ZDUSSCGKSA-N -2 3 434.453 -1.876 20 0 IAADHL CC(C)[C@](C)(CNC(=O)CCn1cc[n-]c(=O)c1=O)NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000733989841 1068001499 /nfs/dbraw/zinc/00/14/99/1068001499.db2.gz RBINEYRLBHNCTI-FQEVSTJZSA-N -2 3 448.480 -1.486 20 0 IAADHL CC(C)[C@@](C)(CNC(=O)CCn1cc[n-]c(=O)c1=O)NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000733989844 1068001592 /nfs/dbraw/zinc/00/15/92/1068001592.db2.gz RBINEYRLBHNCTI-HXUWFJFHSA-N -2 3 448.480 -1.486 20 0 IAADHL O=C(CCn1cc[n-]c(=O)c1=O)NC[C@@H]1CCC[C@@H]1NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000748718932 1068276375 /nfs/dbraw/zinc/27/63/75/1068276375.db2.gz LZJWBGRYRAEHSU-KBPBESRZSA-N -2 3 446.464 -1.732 20 0 IAADHL O=C(CCn1cc[n-]c(=O)c1=O)NC[C@H]1CCC[C@@H]1NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000748718942 1068276416 /nfs/dbraw/zinc/27/64/16/1068276416.db2.gz LZJWBGRYRAEHSU-KGLIPLIRSA-N -2 3 446.464 -1.732 20 0 IAADHL O=C(CCn1cc[n-]c(=O)c1=O)NC[C@@H]1CCC[C@H]1NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000748718945 1068276359 /nfs/dbraw/zinc/27/63/59/1068276359.db2.gz LZJWBGRYRAEHSU-UONOGXRCSA-N -2 3 446.464 -1.732 20 0 IAADHL O=C(CCn1cc[n-]c(=O)c1=O)NC[C@H]1CCC[C@H]1NC(=O)CCn1cc[n-]c(=O)c1=O ZINC000748718947 1068276475 /nfs/dbraw/zinc/27/64/75/1068276475.db2.gz LZJWBGRYRAEHSU-ZIAGYGMSSA-N -2 3 446.464 -1.732 20 0 IAADHL O=C(C[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-]CC(=O)N1CCOCC1)N1CCOCC1 ZINC000776498286 1068141426 /nfs/dbraw/zinc/14/14/26/1068141426.db2.gz RUFJWQNYRYMOSG-UHFFFAOYSA-N -2 3 442.366 -1.793 20 0 IAADHL Cn1cc(C(=O)[N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)c(=O)n(C)c1=O ZINC000784899301 1067618020 /nfs/dbraw/zinc/61/80/20/1067618020.db2.gz WFPPXJSSLZEQEA-UHFFFAOYSA-N -2 3 434.427 -1.287 20 0 IAADHL C[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C[C@H](C)N1C(=O)CCn1cc[n-]c(=O)c1=O ZINC000790027738 1068021432 /nfs/dbraw/zinc/02/14/32/1068021432.db2.gz VABVXHOBBSFWNC-OKILXGFUSA-N -2 3 446.464 -1.685 20 0 IAADHL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)C(F)F)[C@H]2SC1 ZINC001142792153 1068320600 /nfs/dbraw/zinc/32/06/00/1068320600.db2.gz KYQOSOHBKHVFFW-DAZVOFDJSA-N -3 3 449.417 -1.436 20 0 IAADHL C[S@](=O)c1nc(Cl)c(Br)c(NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO)n1 ZINC001144894350 1068054629 /nfs/dbraw/zinc/05/46/29/1068054629.db2.gz GFHBZMCBLXIGBJ-LGRBYHFRSA-N -2 3 446.663 -1.788 20 0 IAADHL C[S@](=O)c1nc(Cl)c(Br)c(NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO)n1 ZINC001144894355 1068054733 /nfs/dbraw/zinc/05/47/33/1068054733.db2.gz GFHBZMCBLXIGBJ-NHBKXAAXSA-N -2 3 446.663 -1.788 20 0 IAADHL C[S@](=O)c1nc(Cl)c(Br)c(NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO)n1 ZINC001144894356 1068054779 /nfs/dbraw/zinc/05/47/79/1068054779.db2.gz GFHBZMCBLXIGBJ-PFIGXDRTSA-N -2 3 446.663 -1.788 20 0 IAADHL C[S@](=O)c1nc(Cl)c(Br)c(NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO)n1 ZINC001144894357 1068054657 /nfs/dbraw/zinc/05/46/57/1068054657.db2.gz GFHBZMCBLXIGBJ-XCNMMFFYSA-N -2 3 446.663 -1.788 20 0 IAADHL Cc1nc(NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO)c(Br)nc1Br ZINC001144895084 1068044174 /nfs/dbraw/zinc/04/41/74/1068044174.db2.gz SFTCKRRJLNAOQB-HCWXCVPCSA-N -2 3 443.048 -1.107 20 0 IAADHL Cc1nc(NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO)c(Br)nc1Br ZINC001144895089 1068044245 /nfs/dbraw/zinc/04/42/45/1068044245.db2.gz SFTCKRRJLNAOQB-HSUXUTPPSA-N -2 3 443.048 -1.107 20 0 IAADHL Cc1nc(NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO)c(Br)nc1Br ZINC001144895090 1068044215 /nfs/dbraw/zinc/04/42/15/1068044215.db2.gz SFTCKRRJLNAOQB-KVQBGUIXSA-N -2 3 443.048 -1.107 20 0 IAADHL Cc1nc(NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO)c(Br)nc1Br ZINC001144895092 1068044319 /nfs/dbraw/zinc/04/43/19/1068044319.db2.gz SFTCKRRJLNAOQB-NGJCXOISSA-N -2 3 443.048 -1.107 20 0 IAADHL O=C(Nc1nccc(Cl)c1I)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO ZINC001144896116 1068045754 /nfs/dbraw/zinc/04/57/54/1068045754.db2.gz YUZUPJKIVRDMPA-APQOSEDMSA-N -2 3 430.582 -1.078 20 0 IAADHL O=C(Nc1nccc(Cl)c1I)C([O-])=C([O-])[C@H](O)[C@H](O)CO ZINC001144896117 1068045857 /nfs/dbraw/zinc/04/58/57/1068045857.db2.gz YUZUPJKIVRDMPA-LPBLVHEISA-N -2 3 430.582 -1.078 20 0 IAADHL O=C(Nc1nccc(Cl)c1I)C([O-])=C([O-])[C@@H](O)[C@H](O)CO ZINC001144896118 1068045803 /nfs/dbraw/zinc/04/58/03/1068045803.db2.gz YUZUPJKIVRDMPA-MHSYXAOVSA-N -2 3 430.582 -1.078 20 0 IAADHL O=C(Nc1nccc(Cl)c1I)C([O-])=C([O-])[C@H](O)[C@@H](O)CO ZINC001144896119 1068045963 /nfs/dbraw/zinc/04/59/63/1068045963.db2.gz YUZUPJKIVRDMPA-UIISKDMLSA-N -2 3 430.582 -1.078 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2cccnc2Cl)[C@@H](O)[C@@H]1O ZINC001184906642 1068089088 /nfs/dbraw/zinc/08/90/88/1068089088.db2.gz DYAOYCZAFIZPHH-DCEZOGAWSA-N -2 3 434.832 -2.360 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2cccnc2Cl)[C@@H](O)[C@@H]1O ZINC001184906643 1068089267 /nfs/dbraw/zinc/08/92/67/1068089267.db2.gz DYAOYCZAFIZPHH-NAHXDTDZSA-N -2 3 434.832 -2.360 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2cnc(Cl)nc2)[C@@H](O)[C@@H]1O ZINC001185076819 1068089433 /nfs/dbraw/zinc/08/94/33/1068089433.db2.gz VLKYWPKCBOLVQD-JGKVKWKGSA-N -2 3 435.820 -2.965 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2cnc(Cl)nc2)[C@@H](O)[C@@H]1O ZINC001185076831 1068089646 /nfs/dbraw/zinc/08/96/46/1068089646.db2.gz VLKYWPKCBOLVQD-OKNNCHMLSA-N -2 3 435.820 -2.965 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@@H]1O ZINC001192924424 1068117852 /nfs/dbraw/zinc/11/78/52/1068117852.db2.gz CMMLREKDLFQLHF-NENRSDFPSA-N -2 3 434.832 -2.360 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@@H]1O ZINC001192924425 1068117897 /nfs/dbraw/zinc/11/78/97/1068117897.db2.gz CMMLREKDLFQLHF-QVDPWDGTSA-N -2 3 434.832 -2.360 20 0 IAADHL CS(=O)(=O)[N-]c1ccc(C(=O)n2c(N)c(N)c(OS(=O)(=O)[O-])nc2=N)cc1F ZINC001194960562 1068122523 /nfs/dbraw/zinc/12/25/23/1068122523.db2.gz PDVONVFXOCITOS-UHFFFAOYSA-N -2 3 436.403 -1.092 20 0 IAADHL CCOC(=O)CNC(=O)CNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC001195259224 1068124000 /nfs/dbraw/zinc/12/40/00/1068124000.db2.gz ZZKYZDUMFJFHBM-UHFFFAOYSA-N -2 3 437.377 -1.263 20 0 IAADHL NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC001195267405 1068123805 /nfs/dbraw/zinc/12/38/05/1068123805.db2.gz AUQJDVWIBMFFNC-NSHDSACASA-N -2 3 448.404 -1.466 20 0 IAADHL C[C@@H]1O[C@@H](OCC[N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O ZINC001195268995 1068123945 /nfs/dbraw/zinc/12/39/45/1068123945.db2.gz RYUBLAQINCEKEE-HSKWICLISA-N -2 3 427.378 -1.215 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2ccc(Cl)cn2)[C@@H](O)[C@@H]1O ZINC001196266582 1068127183 /nfs/dbraw/zinc/12/71/83/1068127183.db2.gz ROUKAZDPGPIWKX-NENRSDFPSA-N -2 3 434.832 -2.360 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2ccc(Cl)cn2)[C@@H](O)[C@@H]1O ZINC001196266584 1068126984 /nfs/dbraw/zinc/12/69/84/1068126984.db2.gz ROUKAZDPGPIWKX-QVDPWDGTSA-N -2 3 434.832 -2.360 20 0 IAADHL COc1ccc(F)c(S(=O)(=O)[N-][C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1 ZINC001196793412 1068128525 /nfs/dbraw/zinc/12/85/25/1068128525.db2.gz CBESQXGJDMBSIO-JOLIMNQDSA-N -2 3 447.415 -2.260 20 0 IAADHL COc1ccc(F)c(S(=O)(=O)[N-][C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1 ZINC001196793418 1068128540 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CN1CC[C@H](O[C@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2cnc3c2nc[nH]c3=O)C1 ZINC001227663881 1068434912 /nfs/dbraw/zinc/43/49/12/1068434912.db2.gz KXCAIYYNZKNEOF-FKXITIHXSA-N -2 3 431.342 -1.011 20 0 IAADHL CN1CC[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2cnc3c2nc[nH]c3=O)C1 ZINC001227663882 1068434884 /nfs/dbraw/zinc/43/48/84/1068434884.db2.gz KXCAIYYNZKNEOF-NENBDWHOSA-N -2 3 431.342 -1.011 20 0 IAADHL CN1CC[C@H](O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2cnc3c2nc[nH]c3=O)C1 ZINC001227663883 1068434967 /nfs/dbraw/zinc/43/49/67/1068434967.db2.gz KXCAIYYNZKNEOF-OPYVMVOTSA-N -2 3 431.342 -1.011 20 0 IAADHL CN1CC[C@@H](O[C@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2cnc3c2nc[nH]c3=O)C1 ZINC001227663884 1068434958 /nfs/dbraw/zinc/43/49/58/1068434958.db2.gz KXCAIYYNZKNEOF-VZTQMQIXSA-N -2 3 431.342 -1.011 20 0 IAADHL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]S(C)(=O)=O)[C@H]2SC1 ZINC001252791618 1068454826 /nfs/dbraw/zinc/45/48/26/1068454826.db2.gz SQGPSVFYXIKYFN-KSBSHMNSSA-N -3 3 449.492 -2.268 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2ccc(F)cc2F)[C@@H](O)[C@@H]1O ZINC001256119498 1068463796 /nfs/dbraw/zinc/46/37/96/1068463796.db2.gz XKAQSQNJSYDINB-RGHQJQCBSA-N -2 3 435.379 -2.130 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2ccc(F)cc2F)[C@@H](O)[C@@H]1O ZINC001256119513 1068463700 /nfs/dbraw/zinc/46/37/00/1068463700.db2.gz XKAQSQNJSYDINB-YNVCDSSISA-N -2 3 435.379 -2.130 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2ccc(Cl)s2)[C@@H](O)[C@@H]1O ZINC001256555450 1068465255 /nfs/dbraw/zinc/46/52/55/1068465255.db2.gz LOUACGXFNUOJJR-GKKUVZKPSA-N -2 3 439.873 -1.693 20 0 IAADHL O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2ccc(Cl)s2)[C@@H](O)[C@@H]1O ZINC001256555451 1068465389 /nfs/dbraw/zinc/46/53/89/1068465389.db2.gz LOUACGXFNUOJJR-JKKQVKPRSA-N -2 3 439.873 -1.693 20 0 IAADHL