smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C#Cc3ccccc3)[C@H]2SC1 ZINC001142864231 1069236502 /nfs/dbraw/zinc/23/65/02/1069236502.db2.gz ZXJGKTAZGBTFJW-AUUYWEPGSA-N -2 0 499.530 -0.649 20 30 JBEDRL C=CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001144029587 1068574397 /nfs/dbraw/zinc/57/43/97/1068574397.db2.gz YLAUBSYQMMNLBV-DOZZXWOPSA-N -2 0 467.529 -0.489 20 30 JBEDRL C=CC[C@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001144029588 1068574742 /nfs/dbraw/zinc/57/47/42/1068574742.db2.gz YLAUBSYQMMNLBV-GXEAXYKVSA-N -2 0 467.529 -0.489 20 30 JBEDRL C=CCC(C)(C)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001144077613 1068575239 /nfs/dbraw/zinc/57/52/39/1068575239.db2.gz FHCUHCWTNYJPPO-MEBBXXQBSA-N -2 0 481.556 -0.098 20 30 JBEDRL C=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)C(F)(F)F ZINC001144214997 1068576074 /nfs/dbraw/zinc/57/60/74/1068576074.db2.gz DXQHWBRWAYSAJE-FUXBKTLASA-N -2 0 493.445 -0.582 20 30 JBEDRL Cc1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)nc1C#N ZINC001163076709 1069447071 /nfs/dbraw/zinc/44/70/71/1069447071.db2.gz AYGZOUBCMITRLS-SJKOYZFVSA-N -2 0 487.523 -0.130 20 30 JBEDRL Cc1cc(C#N)cc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)n1 ZINC001163076743 1069447151 /nfs/dbraw/zinc/44/71/51/1069447151.db2.gz CFEYJIWIKQLPGJ-SJKOYZFVSA-N -2 0 487.523 -0.130 20 30 JBEDRL Cc1nc(C#N)cc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)n1 ZINC001163076788 1069447247 /nfs/dbraw/zinc/44/72/47/1069447247.db2.gz FECJEXMTKSCPHU-BDJLRTHQSA-N -2 0 488.511 -0.735 20 30 JBEDRL Cc1cnc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)c(C#N)n1 ZINC001163076818 1069447787 /nfs/dbraw/zinc/44/77/87/1069447787.db2.gz FRUYNWKLPSYEBY-QLJPJBMISA-N -2 0 488.511 -0.735 20 30 JBEDRL Cc1nc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)ccc1C#N ZINC001163076835 1069447663 /nfs/dbraw/zinc/44/76/63/1069447663.db2.gz GMDKBRWDGHOZNT-SJKOYZFVSA-N -2 0 487.523 -0.130 20 30 JBEDRL Cc1ccnc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)c1C#N ZINC001163076854 1069447818 /nfs/dbraw/zinc/44/78/18/1069447818.db2.gz HCJGWBBWIXOHKQ-PIGZYNQJSA-N -2 0 487.523 -0.130 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3nccc(F)c3C#N)[C@H]2SC1 ZINC001163076860 1069447695 /nfs/dbraw/zinc/44/76/95/1069447695.db2.gz HGLCUPVPARTXIV-QLJPJBMISA-N -2 0 491.486 -0.299 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ccc(C#N)cn3)[C@H]2SC1 ZINC001163076882 1069447828 /nfs/dbraw/zinc/44/78/28/1069447828.db2.gz HYQKDMISKRAQMR-BDJLRTHQSA-N -2 0 473.496 -0.438 20 30 JBEDRL Cc1cc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)ncc1C#N ZINC001163076889 1069447681 /nfs/dbraw/zinc/44/76/81/1069447681.db2.gz IIPGWXWCIPWQJW-SJKOYZFVSA-N -2 0 487.523 -0.130 20 30 JBEDRL Cc1cnc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)c(C#N)c1 ZINC001163076928 1069448304 /nfs/dbraw/zinc/44/83/04/1069448304.db2.gz KOTJOCKPKIFTPK-PIGZYNQJSA-N -2 0 487.523 -0.130 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncc(C#N)cc3C#N)[C@H]2SC1 ZINC001163076962 1069448475 /nfs/dbraw/zinc/44/84/75/1069448475.db2.gz MCTOKDCDXWVHIJ-PIGZYNQJSA-N -2 0 498.506 -0.566 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncc(C#N)cc3F)[C@H]2SC1 ZINC001163077088 1069448516 /nfs/dbraw/zinc/44/85/16/1069448516.db2.gz OSRWPALKQMFIPB-QLJPJBMISA-N -2 0 491.486 -0.299 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncc(F)cc3C#N)[C@H]2SC1 ZINC001163077158 1069448957 /nfs/dbraw/zinc/44/89/57/1069448957.db2.gz PTGZYXVGFBVXQL-QLJPJBMISA-N -2 0 491.486 -0.299 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3nccc(C#N)c3F)[C@H]2SC1 ZINC001163077236 1069449107 /nfs/dbraw/zinc/44/91/07/1069449107.db2.gz ROPIRGGVEBRFQQ-QLJPJBMISA-N -2 0 491.486 -0.299 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc(CC#N)ccn3)[C@H]2SC1 ZINC001163077379 1069449117 /nfs/dbraw/zinc/44/91/17/1069449117.db2.gz TVNVGAOMXXBPSY-SJKOYZFVSA-N -2 0 487.523 -0.244 20 30 JBEDRL Cc1nc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)cnc1C#N ZINC001163077385 1069448841 /nfs/dbraw/zinc/44/88/41/1069448841.db2.gz TZGJMQYQMVNDJA-BDJLRTHQSA-N -2 0 488.511 -0.735 20 30 JBEDRL Cc1nc(C#N)cnc1N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001163077518 1069449711 /nfs/dbraw/zinc/44/97/11/1069449711.db2.gz WAWHLHZQEKDPSK-QLJPJBMISA-N -2 0 488.511 -0.735 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cncc(CC#N)n3)[C@H]2SC1 ZINC001163077671 1069449594 /nfs/dbraw/zinc/44/95/94/1069449594.db2.gz XYSWTXBJUYQWBE-BDJLRTHQSA-N -2 0 488.511 -0.849 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncccc3C#N)[C@H]2SC1 ZINC001163077709 1069449468 /nfs/dbraw/zinc/44/94/68/1069449468.db2.gz YPLNXXYCZMLAKS-QLJPJBMISA-N -2 0 473.496 -0.438 20 30 JBEDRL Cc1cc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)nc(C#N)n1 ZINC001163077798 1069450238 /nfs/dbraw/zinc/45/02/38/1069450238.db2.gz ZZNCTZISZMTYQT-BDJLRTHQSA-N -2 0 488.511 -0.735 20 30 JBEDRL C=CCSCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001180562237 1068717893 /nfs/dbraw/zinc/71/78/93/1068717893.db2.gz NEBBYIWJVAHZMQ-MEBBXXQBSA-N -2 0 485.569 -0.782 20 30 JBEDRL CCCC#CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001184274369 1068783718 /nfs/dbraw/zinc/78/37/18/1068783718.db2.gz NYWGGJNGNGAOII-BDJLRTHQSA-N -2 0 465.513 -0.897 20 30 JBEDRL C=C1CC(C)(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)C1 ZINC001184794782 1068790927 /nfs/dbraw/zinc/79/09/27/1068790927.db2.gz NMQCDUWCPZMWKO-MEBBXXQBSA-N -2 0 479.540 -0.344 20 30 JBEDRL C#Cc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)cc1 ZINC001188742730 1068875915 /nfs/dbraw/zinc/87/59/15/1068875915.db2.gz LOLLXZMXVJBRAM-BFUOFWGJSA-N -2 0 499.530 -0.406 20 30 JBEDRL C=CCC1(S(=O)(=O)[N-]c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)CC1 ZINC001190772702 1068895020 /nfs/dbraw/zinc/89/50/20/1068895020.db2.gz ITNPIEGAZCRJIJ-SDBHATRESA-N -3 0 491.419 -0.595 20 30 JBEDRL C=CCC1(S(=O)(=O)[N-]c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)CC1 ZINC001190773618 1068895042 /nfs/dbraw/zinc/89/50/42/1068895042.db2.gz ITNPIEGAZCRJIJ-ADGXKJENSA-N -3 0 491.419 -0.595 20 30 JBEDRL C#Cc1ccccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001191128746 1068896973 /nfs/dbraw/zinc/89/69/73/1068896973.db2.gz PJCJIMBJKRTZOG-BFUOFWGJSA-N -2 0 499.530 -0.406 20 30 JBEDRL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(C#N)o3)[C@H]2SC1 ZINC001192691422 1068908332 /nfs/dbraw/zinc/90/83/32/1068908332.db2.gz PBSSMIQILQXWHG-QLJPJBMISA-N -2 0 490.479 -0.922 20 30 JBEDRL N#CCS(=O)(=O)[N-]c1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC001192978829 1068909872 /nfs/dbraw/zinc/90/98/72/1068909872.db2.gz IPBXJPCIXRMOCU-UHFFFAOYSA-N -4 0 486.483 -0.155 20 30 JBEDRL C=CCOC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001194349393 1068921235 /nfs/dbraw/zinc/92/12/35/1068921235.db2.gz MREXNZYRGKMVLF-AMIZOPFISA-N -2 0 455.474 -0.905 20 30 JBEDRL CCCCCCCCCCS(=O)(=O)[N-][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001201836706 1068969710 /nfs/dbraw/zinc/96/97/10/1068969710.db2.gz FDWZEYYPNDKIGA-OXGONZEZSA-N -2 0 463.571 -0.327 20 30 JBEDRL CCCCCCCCCCS(=O)(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001201836710 1068969492 /nfs/dbraw/zinc/96/94/92/1068969492.db2.gz FDWZEYYPNDKIGA-QCODTGAPSA-N -2 0 463.571 -0.327 20 30 JBEDRL C[C@@H]1CC(=O)C=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C1 ZINC001210765056 1069496384 /nfs/dbraw/zinc/49/63/84/1069496384.db2.gz BVYXBOGHHVJXGV-AIGITPBPSA-N -2 0 455.364 -0.150 20 30 JBEDRL C[C@H]1CC(=O)C=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C1 ZINC001210765058 1069496422 /nfs/dbraw/zinc/49/64/22/1069496422.db2.gz BVYXBOGHHVJXGV-JPDTYCKISA-N -2 0 455.364 -0.150 20 30 JBEDRL C[C@@H]1CC(=O)C=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)C1 ZINC001210770398 1069496644 /nfs/dbraw/zinc/49/66/44/1069496644.db2.gz BVYXBOGHHVJXGV-OPIANRCSSA-N -2 0 455.364 -0.150 20 30 JBEDRL C[C@H]1CC(=O)C=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)C1 ZINC001210770399 1069496402 /nfs/dbraw/zinc/49/64/02/1069496402.db2.gz BVYXBOGHHVJXGV-QCYMDLCPSA-N -2 0 455.364 -0.150 20 30 JBEDRL C#CC[C@H]([NH3+])C(=O)Nc1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC001218925656 1069529857 /nfs/dbraw/zinc/52/98/57/1069529857.db2.gz CSMXGWZXYMJUFG-NSHDSACASA-N -2 0 478.482 -0.131 20 30 JBEDRL C#C[C@](C)(N)C(=O)Nc1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC001218926909 1069530751 /nfs/dbraw/zinc/53/07/51/1069530751.db2.gz RXFMQZAMNMFARZ-HNNXBMFYSA-N -3 0 478.482 -0.131 20 30 JBEDRL N#CC[C@H](N)C(=O)Nc1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC001218927227 1069530702 /nfs/dbraw/zinc/53/07/02/1069530702.db2.gz YVHMIZVNNNBOCM-JTQLQIEISA-N -3 0 479.470 -0.241 20 30 JBEDRL O=C([O-])C[C@@H](C(=O)Oc1ccc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1)[C@H](O)C(=O)[O-] ZINC001227392189 1069604492 /nfs/dbraw/zinc/60/44/92/1069604492.db2.gz DMQCGAQAANARHY-HWPZZCPQSA-N -2 0 477.334 -0.544 20 30 JBEDRL O=C([O-])C[C@H](C(=O)Oc1ccc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1)[C@@H](O)C(=O)[O-] ZINC001227392195 1069604598 /nfs/dbraw/zinc/60/45/98/1069604598.db2.gz DMQCGAQAANARHY-MGPLVRAMSA-N -2 0 477.334 -0.544 20 30 JBEDRL O=C([O-])C[C@H](C(=O)Oc1ccc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1)[C@H](O)C(=O)[O-] ZINC001227392197 1069604395 /nfs/dbraw/zinc/60/43/95/1069604395.db2.gz DMQCGAQAANARHY-QFYYESIMSA-N -2 0 477.334 -0.544 20 30 JBEDRL O=C([O-])C[C@@H](C(=O)Oc1ccc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1)[C@@H](O)C(=O)[O-] ZINC001227392200 1069604461 /nfs/dbraw/zinc/60/44/61/1069604461.db2.gz DMQCGAQAANARHY-QLJPJBMISA-N -2 0 477.334 -0.544 20 30 JBEDRL O=C(ON1C(=O)CCC1=O)c1cc2ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])cc2oc1=O ZINC001227393587 1069604581 /nfs/dbraw/zinc/60/45/81/1069604581.db2.gz RKJITAUUOSWSRL-LLVKDONJSA-N -2 0 471.267 -0.611 20 30 JBEDRL C=C(C)C(=O)OC[C@@H](C)O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227664332 1069607133 /nfs/dbraw/zinc/60/71/33/1069607133.db2.gz OKXPGFWBLJYBCM-HSEKGRGVSA-N -2 0 474.363 -0.208 20 30 JBEDRL C=C(C)C(=O)OC[C@H](C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227664333 1069607232 /nfs/dbraw/zinc/60/72/32/1069607232.db2.gz OKXPGFWBLJYBCM-UOYPZJKHSA-N -2 0 474.363 -0.208 20 30 JBEDRL C=C(C)C(=O)OC[C@H](C)O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227664334 1069607226 /nfs/dbraw/zinc/60/72/26/1069607226.db2.gz OKXPGFWBLJYBCM-VHCUGGNSSA-N -2 0 474.363 -0.208 20 30 JBEDRL C=C(C)C(=O)OC[C@@H](C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227664335 1069607159 /nfs/dbraw/zinc/60/71/59/1069607159.db2.gz OKXPGFWBLJYBCM-ZGOQAQPGSA-N -2 0 474.363 -0.208 20 30 JBEDRL CC[C@H](C#CC(=O)OC)O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227666599 1069608894 /nfs/dbraw/zinc/60/88/94/1069608894.db2.gz DUTRRUPMGJMUTO-DOLJIOPLSA-N -2 0 472.347 -0.760 20 30 JBEDRL CC[C@H](C#CC(=O)OC)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227666602 1069608937 /nfs/dbraw/zinc/60/89/37/1069608937.db2.gz DUTRRUPMGJMUTO-GDHWZLSQSA-N -2 0 472.347 -0.760 20 30 JBEDRL CC[C@@H](C#CC(=O)OC)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227666608 1069608942 /nfs/dbraw/zinc/60/89/42/1069608942.db2.gz DUTRRUPMGJMUTO-VENUWKOOSA-N -2 0 472.347 -0.760 20 30 JBEDRL CC[C@@H](C#CC(=O)OC)O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227666612 1069608911 /nfs/dbraw/zinc/60/89/11/1069608911.db2.gz DUTRRUPMGJMUTO-ZWRJYGLPSA-N -2 0 472.347 -0.760 20 30 JBEDRL Cc1c2ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])cc2oc(=O)c1CC(=O)ON1C(=O)CCC1=O ZINC001233789254 1069617682 /nfs/dbraw/zinc/61/76/82/1069617682.db2.gz SWFRJXPIHACWES-CYBMUJFWSA-N -2 0 499.321 -0.373 20 30 JBEDRL C#C[C@H](CC)Oc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC001234339575 1069619179 /nfs/dbraw/zinc/61/91/79/1069619179.db2.gz PVBXSPDSKVLWQT-NENBDWHOSA-N -3 0 494.290 -0.538 20 30 JBEDRL C#C[C@@H](CC)Oc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC001234339576 1069619316 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