smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(NC(=S)C(C(=O)c2ccc(Br)cc2)[n+]2cccc([O-])c2)cc1 ZINC000011250581 1067137683 /nfs/dbraw/zinc/13/76/83/1067137683.db2.gz OOFZQPKFRSEXTG-UHFFFAOYSA-O 0 0 500.394 4.670 20 30 KJEDRN CCOC(=O)c1ccc(NC(=S)C(C(=O)c2cccc(Br)c2)[n+]2cccc([O-])c2)cc1 ZINC000011251049 1067137746 /nfs/dbraw/zinc/13/77/46/1067137746.db2.gz YDBOUBDIJHOQFN-UHFFFAOYSA-O 0 0 500.394 4.670 20 30 KJEDRN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000021707931 1066495897 /nfs/dbraw/zinc/49/58/97/1066495897.db2.gz QSEBOEYHAZPBNW-UHFFFAOYSA-N 0 0 500.002 4.961 20 30 KJEDRN CCOC(=O)c1ccc(NC(=S)C(C(=O)c2ccccc2Br)[n+]2cccc([O-])c2)cc1 ZINC000022727362 1066470129 /nfs/dbraw/zinc/47/01/29/1066470129.db2.gz XFGAXUUARLFLGO-UHFFFAOYSA-O 0 0 500.394 4.670 20 30 KJEDRN C=CCn1c(SCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)nc2cc(Cl)ccc2c1=O ZINC000029279946 1066475784 /nfs/dbraw/zinc/47/57/84/1066475784.db2.gz OAQGIAJMMURQRP-UHFFFAOYSA-N 0 0 500.005 4.641 20 30 KJEDRN Cc1ccc(-n2ncc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)c2C2CC2)cc1Cl ZINC000033024160 1066483901 /nfs/dbraw/zinc/48/39/01/1066483901.db2.gz SKUIRLOFZREWPG-UHFFFAOYSA-N 0 0 500.006 4.714 20 30 KJEDRN CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CSc3ccc(C#N)cc3)cc2Cl)c1 ZINC000482462636 1066473733 /nfs/dbraw/zinc/47/37/33/1066473733.db2.gz HSEYSDMTRUEYEY-UHFFFAOYSA-N 0 0 500.001 4.598 20 30 KJEDRN C=CCn1c(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1Cl ZINC000514290751 1066419295 /nfs/dbraw/zinc/41/92/95/1066419295.db2.gz AEHMCQBTCIKTEE-UHFFFAOYSA-N 0 0 580.542 4.720 20 30 KJEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)n2CC(C)C)c1 ZINC000514290973 1066408669 /nfs/dbraw/zinc/40/86/69/1066408669.db2.gz BOUJYNKFNUMXQK-IBGZPJMESA-N 0 0 540.715 4.623 20 30 KJEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2CC(C)C)c1 ZINC000514290976 1066408639 /nfs/dbraw/zinc/40/86/39/1066408639.db2.gz BOUJYNKFNUMXQK-LJQANCHMSA-N 0 0 540.715 4.623 20 30 KJEDRN CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C ZINC000514291027 1066408560 /nfs/dbraw/zinc/40/85/60/1066408560.db2.gz CGSMQPCQBPGTLL-NFBKMPQASA-N 0 0 587.860 4.828 20 30 KJEDRN CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C ZINC000514291033 1066408585 /nfs/dbraw/zinc/40/85/85/1066408585.db2.gz CGSMQPCQBPGTLL-NZQKXSOJSA-N 0 0 587.860 4.828 20 30 KJEDRN CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C ZINC000514291035 1066407914 /nfs/dbraw/zinc/40/79/14/1066407914.db2.gz CGSMQPCQBPGTLL-OFNKIYASSA-N 0 0 587.860 4.828 20 30 KJEDRN CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C ZINC000514291036 1066407884 /nfs/dbraw/zinc/40/78/84/1066407884.db2.gz CGSMQPCQBPGTLL-REWPJTCUSA-N 0 0 587.860 4.828 20 30 KJEDRN N#CCCN(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)c1cccc(Cl)c1 ZINC000514291083 1066407880 /nfs/dbraw/zinc/40/78/80/1066407880.db2.gz DDBGNTLQJBPRJQ-UHFFFAOYSA-N 0 0 615.181 4.773 20 30 KJEDRN N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc2c1CCCCC2 ZINC000514291265 1066407799 /nfs/dbraw/zinc/40/77/99/1066407799.db2.gz COVKSBFNPRUYNK-UHFFFAOYSA-N 0 0 511.591 4.947 20 30 KJEDRN C=CCn1c(S[C@@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000514291784 1066420753 /nfs/dbraw/zinc/42/07/53/1066420753.db2.gz ILQHMGCKFUKKDQ-KRWDZBQOSA-N 0 0 511.669 4.593 20 30 KJEDRN C=CCn1c(S[C@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000514291785 1066420859 /nfs/dbraw/zinc/42/08/59/1066420859.db2.gz ILQHMGCKFUKKDQ-QGZVFWFLSA-N 0 0 511.669 4.593 20 30 KJEDRN CCOc1ccc(N(CCC#N)C(=O)CSc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)cc1 ZINC000514291916 1066420133 /nfs/dbraw/zinc/42/01/33/1066420133.db2.gz KBPHFKBIKAYKRP-UHFFFAOYSA-N 0 0 518.643 4.528 20 30 KJEDRN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1SCC(=O)Nc1ccccc1SCC#N ZINC000514291985 1066420141 /nfs/dbraw/zinc/42/01/41/1066420141.db2.gz KWDGAQGTKIQCPT-UHFFFAOYSA-N 0 0 529.713 4.577 20 30 KJEDRN N#CCN(C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000514292012 1066420149 /nfs/dbraw/zinc/42/01/49/1066420149.db2.gz KYFREABCUYGYIF-UHFFFAOYSA-N 0 0 512.586 4.503 20 30 KJEDRN C=CCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292038 1066420016 /nfs/dbraw/zinc/42/00/16/1066420016.db2.gz KGGSRYZQCRKOQX-UHFFFAOYSA-N 0 0 582.752 4.599 20 30 KJEDRN C=CCn1c(SCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)nnc1-c1ccccc1OC ZINC000514293312 1066412710 /nfs/dbraw/zinc/41/27/10/1066412710.db2.gz UBIAYXYSVZMWRF-UHFFFAOYSA-N 0 0 553.685 4.505 20 30 KJEDRN C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000514293433 1066412071 /nfs/dbraw/zinc/41/20/71/1066412071.db2.gz UTEPKYPSGMEUJB-GOSISDBHSA-N 0 0 518.634 4.678 20 30 KJEDRN C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000514293437 1066412104 /nfs/dbraw/zinc/41/21/04/1066412104.db2.gz UTEPKYPSGMEUJB-SFHVURJKSA-N 0 0 518.634 4.678 20 30 KJEDRN CCOc1ccc(N(CCC#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)cc1 ZINC000514293812 1066411650 /nfs/dbraw/zinc/41/16/50/1066411650.db2.gz WFMRDDXCTBZIAA-UHFFFAOYSA-N 0 0 515.035 4.524 20 30 KJEDRN N#CCCCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1 ZINC000514294068 1066412698 /nfs/dbraw/zinc/41/26/98/1066412698.db2.gz YXDQUBVGFGFUKY-UHFFFAOYSA-N 0 0 551.616 4.760 20 30 KJEDRN N#Cc1c2c(sc1NC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)CCC2 ZINC000514294252 1066412816 /nfs/dbraw/zinc/41/28/16/1066412816.db2.gz YMVMFUQGTKXTSD-UHFFFAOYSA-N 0 0 517.982 4.820 20 30 KJEDRN COc1cc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2-c2ccccc2F)cc(OC)c1OC ZINC000514294299 1066413322 /nfs/dbraw/zinc/41/33/22/1066413322.db2.gz WAIAXXRVMVHBJO-UHFFFAOYSA-N 0 0 525.606 4.534 20 30 KJEDRN CCOc1ccc(CCn2c(SCC(=O)N(CCC#N)CCC#N)nnc2-c2ccc(OC)cc2)cc1OCC ZINC000514294398 1066414002 /nfs/dbraw/zinc/41/40/02/1066414002.db2.gz YSFKMZQHBAOSOW-UHFFFAOYSA-N 0 0 562.696 4.742 20 30 KJEDRN COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2C[C@H]2CCCO2)cc1 ZINC000514299104 1066415824 /nfs/dbraw/zinc/41/58/24/1066415824.db2.gz ABHSKKHSZOQKDZ-HSZRJFAPSA-N 0 0 546.653 4.795 20 30 KJEDRN COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2C[C@@H]2CCCO2)cc1 ZINC000514299107 1066415789 /nfs/dbraw/zinc/41/57/89/1066415789.db2.gz ABHSKKHSZOQKDZ-QHCPKHFHSA-N 0 0 546.653 4.795 20 30 KJEDRN CC[C@H](C)n1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514299187 1066415054 /nfs/dbraw/zinc/41/50/54/1066415054.db2.gz CARKCLSHXLMIML-IBGZPJMESA-N 0 0 540.715 4.743 20 30 KJEDRN CC[C@@H](C)n1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514299188 1066415160 /nfs/dbraw/zinc/41/51/60/1066415160.db2.gz CARKCLSHXLMIML-LJQANCHMSA-N 0 0 540.715 4.743 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514299923 1066416326 /nfs/dbraw/zinc/41/63/26/1066416326.db2.gz KZTMQNUSKZEGLE-AUSIDOKSSA-N 0 0 603.788 4.912 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514299924 1066416312 /nfs/dbraw/zinc/41/63/12/1066416312.db2.gz KZTMQNUSKZEGLE-CVDCTZTESA-N 0 0 603.788 4.912 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514299925 1066416414 /nfs/dbraw/zinc/41/64/14/1066416414.db2.gz KZTMQNUSKZEGLE-WMZHIEFXSA-N 0 0 603.788 4.912 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCC[C@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514299926 1066416378 /nfs/dbraw/zinc/41/63/78/1066416378.db2.gz KZTMQNUSKZEGLE-XXBNENTESA-N 0 0 603.788 4.912 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514300313 1066423512 /nfs/dbraw/zinc/42/35/12/1066423512.db2.gz OKPFEFMRZAOYMZ-BGYRXZFFSA-N 0 0 603.788 4.722 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514300314 1066423484 /nfs/dbraw/zinc/42/34/84/1066423484.db2.gz OKPFEFMRZAOYMZ-PMACEKPBSA-N 0 0 603.788 4.722 20 30 KJEDRN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514300315 1066423354 /nfs/dbraw/zinc/42/33/54/1066423354.db2.gz OKPFEFMRZAOYMZ-WOJBJXKFSA-N 0 0 603.788 4.722 20 30 KJEDRN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1 ZINC000514300900 1066417989 /nfs/dbraw/zinc/41/79/89/1066417989.db2.gz SGUMAJLAHUNUKO-DEOSSOPVSA-N 0 0 537.711 4.617 20 30 KJEDRN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1 ZINC000514300901 1066417794 /nfs/dbraw/zinc/41/77/94/1066417794.db2.gz SGUMAJLAHUNUKO-XMMPIXPASA-N 0 0 537.711 4.617 20 30 KJEDRN CC[C@@H](c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1-c1ccc(OC)cc1)N(C)C ZINC000514301390 1066424956 /nfs/dbraw/zinc/42/49/56/1066424956.db2.gz ZFWDXWYADQWOFX-DEOSSOPVSA-N 0 0 547.685 4.951 20 30 KJEDRN CC[C@H](c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1-c1ccc(OC)cc1)N(C)C ZINC000514301391 1066424867 /nfs/dbraw/zinc/42/48/67/1066424867.db2.gz ZFWDXWYADQWOFX-XMMPIXPASA-N 0 0 547.685 4.951 20 30 KJEDRN O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000514301972 1066424190 /nfs/dbraw/zinc/42/41/90/1066424190.db2.gz KAPIEBFGNFZLDC-UHFFFAOYSA-N 0 0 527.616 4.591 20 30 KJEDRN N#Cc1c2c(sc1NC(=O)CCSc1nnc(CN3CCCCC3)n1Cc1ccccc1)CCC2 ZINC000514303074 1066422260 /nfs/dbraw/zinc/42/22/60/1066422260.db2.gz SQDLKHFMUTXKRQ-UHFFFAOYSA-N 0 0 506.701 4.855 20 30 KJEDRN C[C@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000514303441 1066422754 /nfs/dbraw/zinc/42/27/54/1066422754.db2.gz NGEMPEMCSMPPRX-BBWFWOEESA-N 0 0 510.689 4.943 20 30 KJEDRN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000514303442 1066422714 /nfs/dbraw/zinc/42/27/14/1066422714.db2.gz NGEMPEMCSMPPRX-BRWVUGGUSA-N 0 0 510.689 4.943 20 30 KJEDRN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000514303443 1066422828 /nfs/dbraw/zinc/42/28/28/1066422828.db2.gz NGEMPEMCSMPPRX-IXDOHACOSA-N 0 0 510.689 4.943 20 30 KJEDRN C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000514303444 1066422835 /nfs/dbraw/zinc/42/28/35/1066422835.db2.gz NGEMPEMCSMPPRX-ZACQAIPSSA-N 0 0 510.689 4.943 20 30 KJEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)n2[C@H](C)COC)c1 ZINC000514303857 1066422152 /nfs/dbraw/zinc/42/21/52/1066422152.db2.gz PTGCSLZGPQDVAP-HSZRJFAPSA-N 0 0 598.795 4.839 20 30 KJEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)n2[C@@H](C)COC)c1 ZINC000514303858 1066422896 /nfs/dbraw/zinc/42/28/96/1066422896.db2.gz PTGCSLZGPQDVAP-QHCPKHFHSA-N 0 0 598.795 4.839 20 30 KJEDRN C=CCn1c(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nnc1-c1ccoc1C ZINC000514374817 1066427182 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