smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(C(=O)C(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)[n+]2cccc([O-])c2)cc1 ZINC000022727930 1059539844 /nfs/dbraw/zinc/53/98/44/1059539844.db2.gz FYQCGZRMUOJDJH-UHFFFAOYSA-O 0 0 500.622 3.380 20 30 KGEDRN CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000094303282 553696339 /nfs/dbraw/zinc/69/63/39/553696339.db2.gz ZOLQDWANVNOXBK-JSBGVCCUSA-N 0 0 805.874 3.468 20 30 in-vitro KGEDRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514290761 1059253324 /nfs/dbraw/zinc/25/33/24/1059253324.db2.gz ANBPWUYGYKVEFX-UHFFFAOYSA-N 0 0 598.751 3.365 20 30 KGEDRN C=CCN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21)c1nc2c(s1)CCCC2 ZINC000514290941 1059250546 /nfs/dbraw/zinc/25/05/46/1059250546.db2.gz AHFZERDEDUQTKB-UHFFFAOYSA-N 0 0 514.629 3.129 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCCC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2sccc2c1=O ZINC000514290959 1059250659 /nfs/dbraw/zinc/25/06/59/1059250659.db2.gz BYYIMBQBTFSWGY-UHFFFAOYSA-N 0 0 518.665 3.070 20 30 KGEDRN COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C#N)c1=O ZINC000514291334 1059263580 /nfs/dbraw/zinc/26/35/80/1059263580.db2.gz FEXLDUDITPMWHV-UHFFFAOYSA-N 0 0 533.625 3.460 20 30 KGEDRN C=CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291816 1059259110 /nfs/dbraw/zinc/25/91/10/1059259110.db2.gz ITJHVXIVSMKYJQ-UHFFFAOYSA-N 0 0 557.702 3.194 20 30 KGEDRN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC)CC)nc2sccc2c1=O ZINC000514291920 1059256735 /nfs/dbraw/zinc/25/67/35/1059256735.db2.gz JBCQWSQPDDCVPV-UHFFFAOYSA-N 0 0 577.754 3.242 20 30 KGEDRN C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291952 1059257166 /nfs/dbraw/zinc/25/71/66/1059257166.db2.gz KSKUPYKTYDJULB-UHFFFAOYSA-N 0 0 519.693 3.083 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCCC)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514291972 1059257722 /nfs/dbraw/zinc/25/77/22/1059257722.db2.gz JUWHIBCXIAIPFJ-NRFANRHFSA-N 0 0 583.802 3.070 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCCC)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514291973 1059257811 /nfs/dbraw/zinc/25/78/11/1059257811.db2.gz JUWHIBCXIAIPFJ-OAQYLSRUSA-N 0 0 583.802 3.070 20 30 KGEDRN C=CCn1c(SCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3[nH]2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514292535 1059158783 /nfs/dbraw/zinc/15/87/83/1059158783.db2.gz NKISFMWUEFPKTD-UHFFFAOYSA-N 0 0 631.806 3.351 20 30 KGEDRN CCCn1c(CCC(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514292778 1059155342 /nfs/dbraw/zinc/15/53/42/1059155342.db2.gz MUCBTCVMOOCRID-UHFFFAOYSA-N 0 0 527.672 3.460 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccoc1C ZINC000514293025 1059148532 /nfs/dbraw/zinc/14/85/32/1059148532.db2.gz QZSDELFPYAEUIZ-GOSISDBHSA-N 0 0 531.660 3.481 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccoc1C ZINC000514293027 1059148461 /nfs/dbraw/zinc/14/84/61/1059148461.db2.gz QZSDELFPYAEUIZ-SFHVURJKSA-N 0 0 531.660 3.481 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)nnc1-c1ccc(F)cc1 ZINC000514293122 1059147673 /nfs/dbraw/zinc/14/76/73/1059147673.db2.gz SHBXNIVRRAUBPP-UHFFFAOYSA-N 0 0 515.615 3.450 20 30 KGEDRN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293449 1059170881 /nfs/dbraw/zinc/17/08/81/1059170881.db2.gz UWIHFHPLMYLWJA-UHFFFAOYSA-N 0 0 573.697 3.249 20 30 KGEDRN C=C(C)CN(CC)C(=O)CN(c1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1cccs1 ZINC000514293635 1059169239 /nfs/dbraw/zinc/16/92/39/1059169239.db2.gz WNIOVNPXERAGDG-UHFFFAOYSA-N 0 0 511.691 3.153 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514293747 1059163717 /nfs/dbraw/zinc/16/37/17/1059163717.db2.gz WPMKOAZGENIHDW-IBGZPJMESA-N 0 0 563.746 3.444 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514293748 1059163727 /nfs/dbraw/zinc/16/37/27/1059163727.db2.gz WPMKOAZGENIHDW-LJQANCHMSA-N 0 0 563.746 3.444 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514293752 1059163690 /nfs/dbraw/zinc/16/36/90/1059163690.db2.gz WVHUIPMQXKKEMW-FQEVSTJZSA-N 0 0 586.740 3.220 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514293753 1059163604 /nfs/dbraw/zinc/16/36/04/1059163604.db2.gz WVHUIPMQXKKEMW-HXUWFJFHSA-N 0 0 586.740 3.220 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCC)CC(=O)Nc2ccccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293946 1059179473 /nfs/dbraw/zinc/17/94/73/1059179473.db2.gz XVVYTVQKYUXPOP-UHFFFAOYSA-N 0 0 612.778 3.430 20 30 KGEDRN CCn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514293980 1059180708 /nfs/dbraw/zinc/18/07/08/1059180708.db2.gz VLYZKTZTLLRNMU-GAJHUEQPSA-N 0 0 504.682 3.285 20 30 KGEDRN CCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514293985 1059180723 /nfs/dbraw/zinc/18/07/23/1059180723.db2.gz VLYZKTZTLLRNMU-HXOBKFHXSA-N 0 0 504.682 3.285 20 30 KGEDRN CCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514293986 1059180787 /nfs/dbraw/zinc/18/07/87/1059180787.db2.gz VLYZKTZTLLRNMU-SBUREZEXSA-N 0 0 504.682 3.285 20 30 KGEDRN CCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514293987 1059180751 /nfs/dbraw/zinc/18/07/51/1059180751.db2.gz VLYZKTZTLLRNMU-UZUQRXQVSA-N 0 0 504.682 3.285 20 30 KGEDRN C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1)c1nc2c(s1)CCCC2 ZINC000514294128 1059177435 /nfs/dbraw/zinc/17/74/35/1059177435.db2.gz ZAFURYOAJFOSKT-UHFFFAOYSA-N 0 0 503.646 3.428 20 30 KGEDRN COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000514294884 1059191455 /nfs/dbraw/zinc/19/14/55/1059191455.db2.gz CYIZCRQMIZMYFB-NHCUHLMSSA-N 0 0 510.660 3.191 20 30 KGEDRN COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000514294888 1059192154 /nfs/dbraw/zinc/19/21/54/1059192154.db2.gz CYIZCRQMIZMYFB-OYRHEFFESA-N 0 0 510.660 3.191 20 30 KGEDRN COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000514294889 1059192098 /nfs/dbraw/zinc/19/20/98/1059192098.db2.gz CYIZCRQMIZMYFB-SFTDATJTSA-N 0 0 510.660 3.191 20 30 KGEDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514295066 1059186088 /nfs/dbraw/zinc/18/60/88/1059186088.db2.gz GDHGNTNEPKAONG-UHFFFAOYSA-N 0 0 568.700 3.058 20 30 KGEDRN COc1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CCN3CCOCC3)c2=O)ccc1OCc1ccc(F)cc1 ZINC000514295535 1059204317 /nfs/dbraw/zinc/20/43/17/1059204317.db2.gz CBADOEGQIVHTJG-UHFFFAOYSA-N 0 0 579.694 3.087 20 30 KGEDRN C=CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c(OC)c1 ZINC000514295668 1059203289 /nfs/dbraw/zinc/20/32/89/1059203289.db2.gz FYGRPLIVSKXEDH-UHFFFAOYSA-N 0 0 504.605 3.249 20 30 KGEDRN CCn1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514295915 1059202573 /nfs/dbraw/zinc/20/25/73/1059202573.db2.gz GOFCBYNLOGEPJE-FQEVSTJZSA-N 0 0 513.645 3.153 20 30 KGEDRN CCn1c(SC[C@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514295918 1059203225 /nfs/dbraw/zinc/20/32/25/1059203225.db2.gz GOFCBYNLOGEPJE-HXUWFJFHSA-N 0 0 513.645 3.153 20 30 KGEDRN C=CCN(C(=O)CCC(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)c1nc(-c2ccccc2)cs1 ZINC000514296095 1059198707 /nfs/dbraw/zinc/19/87/07/1059198707.db2.gz PBDGSFWIYUKYQL-UHFFFAOYSA-N 0 0 554.673 3.289 20 30 KGEDRN C=CCn1c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCC)nnc1C1CC1 ZINC000514296333 1059217443 /nfs/dbraw/zinc/21/74/43/1059217443.db2.gz HOJAQFFBKVKTET-UHFFFAOYSA-N 0 0 502.666 3.414 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc(OC)c(OCc3ccccc3)c2)sc1=C(C#N)C(=O)N1CCCC1 ZINC000514296575 1059214398 /nfs/dbraw/zinc/21/43/98/1059214398.db2.gz JEXJVFBRCSJHJN-UHFFFAOYSA-N 0 0 547.677 3.049 20 30 KGEDRN CCOC(=O)c1sc2nc(CSCCC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)[nH]c(=O)c2c1C ZINC000514296802 1059210352 /nfs/dbraw/zinc/21/03/52/1059210352.db2.gz QIFFONQLMAYVOV-UHFFFAOYSA-N 0 0 539.683 3.309 20 30 KGEDRN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000514296856 1059211182 /nfs/dbraw/zinc/21/11/82/1059211182.db2.gz LHNFMWPYNXTHNW-IBGZPJMESA-N 0 0 518.083 3.387 20 30 KGEDRN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000514296859 1059211369 /nfs/dbraw/zinc/21/13/69/1059211369.db2.gz LHNFMWPYNXTHNW-LJQANCHMSA-N 0 0 518.083 3.387 20 30 KGEDRN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1 ZINC000514296879 1059209669 /nfs/dbraw/zinc/20/96/69/1059209669.db2.gz PASXRZACRAPBHG-UHFFFAOYSA-N 0 0 506.028 3.129 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc(C(F)(F)F)cc2)sc1=C(C#N)c1nnc2n1CCCCC2 ZINC000514297174 1059206342 /nfs/dbraw/zinc/20/63/42/1059206342.db2.gz OECSGNMPIKBFFC-UHFFFAOYSA-N 0 0 517.577 3.224 20 30 KGEDRN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2cc(Cl)ccc2C#N)c1 ZINC000514297289 1059217327 /nfs/dbraw/zinc/21/73/27/1059217327.db2.gz RFYIJRUKXNPJJM-UHFFFAOYSA-N 0 0 506.028 3.129 20 30 KGEDRN CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1cc(Cl)ccc1C#N ZINC000514297401 1059226093 /nfs/dbraw/zinc/22/60/93/1059226093.db2.gz TYQUMIWFRMSDNZ-UHFFFAOYSA-N 0 0 506.028 3.129 20 30 KGEDRN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1C[C@H]1CCCO1 ZINC000514297841 1059223193 /nfs/dbraw/zinc/22/31/93/1059223193.db2.gz SSKOFASXOPXQPN-JOCHJYFZSA-N 0 0 644.722 3.007 20 30 KGEDRN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1C[C@@H]1CCCO1 ZINC000514297844 1059223254 /nfs/dbraw/zinc/22/32/54/1059223254.db2.gz SSKOFASXOPXQPN-QFIPXVFZSA-N 0 0 644.722 3.007 20 30 KGEDRN N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1Cl ZINC000514297891 1059223015 /nfs/dbraw/zinc/22/30/15/1059223015.db2.gz WLMHYNNIDTVHCX-UHFFFAOYSA-N 0 0 518.039 3.273 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)sc1=C(C#N)C(=O)N1CCCC1 ZINC000514298247 1059219085 /nfs/dbraw/zinc/21/90/85/1059219085.db2.gz XZLRLDDFNKQNQI-UHFFFAOYSA-N 0 0 565.667 3.189 20 30 KGEDRN Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000514299062 1059228704 /nfs/dbraw/zinc/22/87/04/1059228704.db2.gz CWEUSCJZDVNPPM-AWEZNQCLSA-N 0 0 514.551 3.421 20 30 KGEDRN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000514299066 1059228624 /nfs/dbraw/zinc/22/86/24/1059228624.db2.gz CWEUSCJZDVNPPM-CQSZACIVSA-N 0 0 514.551 3.421 20 30 KGEDRN CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccccc1SCC#N ZINC000514299093 1059229218 /nfs/dbraw/zinc/22/92/18/1059229218.db2.gz DHMHUMSYNFKMFU-UHFFFAOYSA-N 0 0 517.677 3.220 20 30 KGEDRN Cc1c2c(nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c1C#N)CCC2 ZINC000514299810 1059238885 /nfs/dbraw/zinc/23/88/85/1059238885.db2.gz IZEPTFRLBBCMTE-UHFFFAOYSA-N 0 0 507.037 3.156 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514299956 1059237180 /nfs/dbraw/zinc/23/71/80/1059237180.db2.gz MCXXHCDHNSCVKM-HFESIUDZSA-N 0 0 614.794 3.427 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514299957 1059237158 /nfs/dbraw/zinc/23/71/58/1059237158.db2.gz MCXXHCDHNSCVKM-HWWKNPRSSA-N 0 0 614.794 3.427 20 30 KGEDRN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000514300219 1059235408 /nfs/dbraw/zinc/23/54/08/1059235408.db2.gz LTXXXMBMRWYYSF-UHFFFAOYSA-N 0 0 531.078 3.102 20 30 KGEDRN C=CCN(Cc1cccs1)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514300273 1059234712 /nfs/dbraw/zinc/23/47/12/1059234712.db2.gz MZFSAJKKVQHZHK-UHFFFAOYSA-N 0 0 534.660 3.108 20 30 KGEDRN CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n1CCN1CCOCC1 ZINC000514300674 1059249003 /nfs/dbraw/zinc/24/90/03/1059249003.db2.gz PWVIJIDUOCTAAB-UHFFFAOYSA-N 0 0 571.055 3.182 20 30 KGEDRN CCOC(=O)c1c(CC(=O)OC)c(C(=O)OC)sc1NC(=O)CSc1nc(C)cc(C)c1C#N ZINC000514301150 1059245061 /nfs/dbraw/zinc/24/50/61/1059245061.db2.gz XIPRGAUZIOHTDT-UHFFFAOYSA-N 0 0 505.574 3.041 20 30 KGEDRN C[C@H]1CCc2c(C#N)c(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3C)sc2C1 ZINC000514303446 1059273135 /nfs/dbraw/zinc/27/31/35/1059273135.db2.gz NHOOOVNYUFXBIY-INIZCTEOSA-N 0 0 527.672 3.223 20 30 KGEDRN C[C@@H]1CCc2c(C#N)c(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3C)sc2C1 ZINC000514303447 1059273166 /nfs/dbraw/zinc/27/31/66/1059273166.db2.gz NHOOOVNYUFXBIY-MRXNPFEDSA-N 0 0 527.672 3.223 20 30 KGEDRN N#CCSc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000514303805 1059271440 /nfs/dbraw/zinc/27/14/40/1059271440.db2.gz ZQZWMXOGWMDYDZ-UHFFFAOYSA-N 0 0 529.688 3.364 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)nc2sc3c(c2c1=O)CCC3 ZINC000514303865 1059270402 /nfs/dbraw/zinc/27/04/02/1059270402.db2.gz PYJHAKFVZCMHBB-UHFFFAOYSA-N 0 0 544.703 3.313 20 30 KGEDRN C=CCN(CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccc(Cl)s1 ZINC000514304713 1059274288 /nfs/dbraw/zinc/27/42/88/1059274288.db2.gz XEBQQSGTIHFFCN-UHFFFAOYSA-N 0 0 500.042 3.058 20 30 KGEDRN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)nnc1-c1ccco1 ZINC000514304845 1059273606 /nfs/dbraw/zinc/27/36/06/1059273606.db2.gz ZVSQLBSRMPGINF-UHFFFAOYSA-N 0 0 547.659 3.263 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514374331 1059290676 /nfs/dbraw/zinc/29/06/76/1059290676.db2.gz ANMYQDSFXQMUCO-JOCHJYFZSA-N 0 0 660.844 3.446 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514374333 1059290723 /nfs/dbraw/zinc/29/07/23/1059290723.db2.gz ANMYQDSFXQMUCO-QFIPXVFZSA-N 0 0 660.844 3.446 20 30 KGEDRN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)nnc1-c1ccccc1OC ZINC000514374427 1059300857 /nfs/dbraw/zinc/30/08/57/1059300857.db2.gz CANVAXFNNBJQHW-UHFFFAOYSA-N 0 0 598.751 3.492 20 30 KGEDRN C=CCn1c(SCC(=O)N2CCC[C@H](C(=O)OCC)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514374653 1059299581 /nfs/dbraw/zinc/29/95/81/1059299581.db2.gz FMFGKNCEOPXSHU-FQEVSTJZSA-N 0 0 549.719 3.055 20 30 KGEDRN C=CCn1c(SCC(=O)N2CCC[C@@H](C(=O)OCC)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514374655 1059299534 /nfs/dbraw/zinc/29/95/34/1059299534.db2.gz FMFGKNCEOPXSHU-HXUWFJFHSA-N 0 0 549.719 3.055 20 30 KGEDRN C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514374932 1059296609 /nfs/dbraw/zinc/29/66/09/1059296609.db2.gz IIMQALSREVKMRZ-DEOSSOPVSA-N 0 0 553.710 3.438 20 30 KGEDRN C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514374933 1059296682 /nfs/dbraw/zinc/29/66/82/1059296682.db2.gz IIMQALSREVKMRZ-XMMPIXPASA-N 0 0 553.710 3.438 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514374942 1059297239 /nfs/dbraw/zinc/29/72/39/1059297239.db2.gz ILNWMVDTIYWABZ-NRFANRHFSA-N 0 0 598.751 3.004 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514374945 1059297218 /nfs/dbraw/zinc/29/72/18/1059297218.db2.gz ILNWMVDTIYWABZ-OAQYLSRUSA-N 0 0 598.751 3.004 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375036 1059296627 /nfs/dbraw/zinc/29/66/27/1059296627.db2.gz KHJDJMIDOUYXGD-NRFANRHFSA-N 0 0 612.778 3.292 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375037 1059296724 /nfs/dbraw/zinc/29/67/24/1059296724.db2.gz KHJDJMIDOUYXGD-OAQYLSRUSA-N 0 0 612.778 3.292 20 30 KGEDRN C[C@H](c1ccccc1)n1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375061 1059294936 /nfs/dbraw/zinc/29/49/36/1059294936.db2.gz KVQMFYKXYBQBIR-JOCHJYFZSA-N 0 0 593.735 3.323 20 30 KGEDRN C[C@@H](c1ccccc1)n1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375062 1059294878 /nfs/dbraw/zinc/29/48/78/1059294878.db2.gz KVQMFYKXYBQBIR-QFIPXVFZSA-N 0 0 593.735 3.323 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1 ZINC000514375224 1059292273 /nfs/dbraw/zinc/29/22/73/1059292273.db2.gz MVKZWDZPSATHPP-UHFFFAOYSA-N 0 0 548.069 3.057 20 30 KGEDRN C=CCn1c(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccccc1OC ZINC000514375349 1059291849 /nfs/dbraw/zinc/29/18/49/1059291849.db2.gz OVVHSZFJPIXUDY-UHFFFAOYSA-N 0 0 541.678 3.422 20 30 KGEDRN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375363 1059308534 /nfs/dbraw/zinc/30/85/34/1059308534.db2.gz PCBROCGWYQXQRG-UHFFFAOYSA-N 0 0 559.714 3.192 20 30 KGEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)CCC#N)n2CC(C)C)c1 ZINC000514375405 1059308465 /nfs/dbraw/zinc/30/84/65/1059308465.db2.gz OXBIPBHFZICRGN-UHFFFAOYSA-N 0 0 531.708 3.380 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccc(Br)cc1 ZINC000514375448 1059308117 /nfs/dbraw/zinc/30/81/17/1059308117.db2.gz QJYPUKTVGMLIMH-UHFFFAOYSA-N 0 0 592.520 3.166 20 30 KGEDRN C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514375622 1059307331 /nfs/dbraw/zinc/30/73/31/1059307331.db2.gz TUJMGDQTLIRMQW-HSZRJFAPSA-N 0 0 504.682 3.308 20 30 KGEDRN C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514375625 1059307179 /nfs/dbraw/zinc/30/71/79/1059307179.db2.gz TUJMGDQTLIRMQW-QHCPKHFHSA-N 0 0 504.682 3.308 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375709 1059306839 /nfs/dbraw/zinc/30/68/39/1059306839.db2.gz VJQMAWLKDHZLCJ-FQEVSTJZSA-N 0 0 553.710 3.218 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375710 1059306982 /nfs/dbraw/zinc/30/69/82/1059306982.db2.gz VJQMAWLKDHZLCJ-HXUWFJFHSA-N 0 0 553.710 3.218 20 30 KGEDRN C=CCn1c(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccoc1C ZINC000514375837 1059306095 /nfs/dbraw/zinc/30/60/95/1059306095.db2.gz XKSJVURXLBYKOR-UHFFFAOYSA-N 0 0 515.640 3.314 20 30 KGEDRN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)nnc1-c1ccccc1 ZINC000514375946 1059304663 /nfs/dbraw/zinc/30/46/63/1059304663.db2.gz XKGKMQJRTXQYAS-UHFFFAOYSA-N 0 0 568.725 3.483 20 30 KGEDRN C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 ZINC000514376289 1059302290 /nfs/dbraw/zinc/30/22/90/1059302290.db2.gz GMBYPLHZTZIMFV-UHFFFAOYSA-N 0 0 545.687 3.124 20 30 KGEDRN C=CCn1c(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000514376355 1059302870 /nfs/dbraw/zinc/30/28/70/1059302870.db2.gz JFXXPFLMGAGSFT-DENIHFKCSA-N 0 0 532.688 3.417 20 30 KGEDRN C=CCn1c(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000514376356 1059302680 /nfs/dbraw/zinc/30/26/80/1059302680.db2.gz JFXXPFLMGAGSFT-KNQAVFIVSA-N 0 0 532.688 3.417 20 30 KGEDRN C=CCn1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000514376357 1059302823 /nfs/dbraw/zinc/30/28/23/1059302823.db2.gz JFXXPFLMGAGSFT-SIKLNZKXSA-N 0 0 532.688 3.417 20 30 KGEDRN C=CCn1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000514376358 1059303318 /nfs/dbraw/zinc/30/33/18/1059303318.db2.gz JFXXPFLMGAGSFT-UGKGYDQZSA-N 0 0 532.688 3.417 20 30 KGEDRN Cc1sc2nc(CS[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)[nH]c(=O)c2c1C ZINC000514376846 1059313240 /nfs/dbraw/zinc/31/32/40/1059313240.db2.gz IPRPRCUGTRLIRV-MRXNPFEDSA-N 0 0 531.685 3.040 20 30 KGEDRN Cn1c2nc(C(C)(C)C)nc(SCC(=O)N(CCC#N)c3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000514377168 1059310647 /nfs/dbraw/zinc/31/06/47/1059310647.db2.gz ZORCXAOTHFTTJR-UHFFFAOYSA-N 0 0 501.012 3.017 20 30 KGEDRN C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1nc2c(s1)CCCC2 ZINC000514377278 1059309588 /nfs/dbraw/zinc/30/95/88/1059309588.db2.gz PWUNHEBUCUVTCX-UHFFFAOYSA-N 0 0 503.646 3.413 20 30 KGEDRN C=CCN(C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)c1nc2c(s1)CCCC2 ZINC000514377287 1059310011 /nfs/dbraw/zinc/31/00/11/1059310011.db2.gz QDLAQEPVNDMJDI-UHFFFAOYSA-N 0 0 575.713 3.387 20 30 KGEDRN CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000514379616 1059339214 /nfs/dbraw/zinc/33/92/14/1059339214.db2.gz BEUTTWAHSIPGGE-JOCHJYFZSA-N 0 0 551.532 3.065 20 30 KGEDRN CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000514379617 1059339575 /nfs/dbraw/zinc/33/95/75/1059339575.db2.gz BEUTTWAHSIPGGE-QFIPXVFZSA-N 0 0 551.532 3.065 20 30 KGEDRN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)c1 ZINC000514380359 1059334855 /nfs/dbraw/zinc/33/48/55/1059334855.db2.gz IJCOTDJFZJAOLO-UHFFFAOYSA-N 0 0 520.677 3.034 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc3ncccc3c2)sc1=C(C#N)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000514380416 1059413839 /nfs/dbraw/zinc/41/38/39/1059413839.db2.gz KKYZSQGYELFSHE-AUSIDOKSSA-N 0 0 504.656 3.083 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc3ncccc3c2)sc1=C(C#N)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000514380417 1059413827 /nfs/dbraw/zinc/41/38/27/1059413827.db2.gz KKYZSQGYELFSHE-CVDCTZTESA-N 0 0 504.656 3.083 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc3ncccc3c2)sc1=C(C#N)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000514380418 1059413694 /nfs/dbraw/zinc/41/36/94/1059413694.db2.gz KKYZSQGYELFSHE-WMZHIEFXSA-N 0 0 504.656 3.083 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccc3ncccc3c2)sc1=C(C#N)C(=O)N[C@H]1CCCC[C@H]1C ZINC000514380419 1059413855 /nfs/dbraw/zinc/41/38/55/1059413855.db2.gz KKYZSQGYELFSHE-XXBNENTESA-N 0 0 504.656 3.083 20 30 KGEDRN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1C[C@H]1CCCO1 ZINC000514380723 1059289115 /nfs/dbraw/zinc/28/91/15/1059289115.db2.gz OEWCDONYDWXFNB-HSZRJFAPSA-N 0 0 644.722 3.007 20 30 KGEDRN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1C[C@@H]1CCCO1 ZINC000514380724 1059288920 /nfs/dbraw/zinc/28/89/20/1059288920.db2.gz OEWCDONYDWXFNB-QHCPKHFHSA-N 0 0 644.722 3.007 20 30 KGEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccccc3Cl)o2)c(=O)n1CCCOCC ZINC000514381564 1059427071 /nfs/dbraw/zinc/42/70/71/1059427071.db2.gz JHDKDEPEUCKUPF-UHFFFAOYSA-N 0 0 544.073 3.296 20 30 KGEDRN CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccc(SC)cc2)c(=O)n1CCN1CCOCC1 ZINC000514381588 1059427012 /nfs/dbraw/zinc/42/70/12/1059427012.db2.gz JZCJXQJNEMKFAP-UHFFFAOYSA-N 0 0 562.761 3.230 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)c(O)c(OC)c2)sc1=C(C#N)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000514381643 1059426256 /nfs/dbraw/zinc/42/62/56/1059426256.db2.gz MRUSENVVMAWIKN-JXFKEZNVSA-N 0 0 578.529 3.011 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)c(O)c(OC)c2)sc1=C(C#N)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000514381644 1059426118 /nfs/dbraw/zinc/42/61/18/1059426118.db2.gz MRUSENVVMAWIKN-OXJNMPFZSA-N 0 0 578.529 3.011 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)c(O)c(OC)c2)sc1=C(C#N)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000514381645 1059426267 /nfs/dbraw/zinc/42/62/67/1059426267.db2.gz MRUSENVVMAWIKN-OXQOHEQNSA-N 0 0 578.529 3.011 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)c(O)c(OC)c2)sc1=C(C#N)C(=O)N[C@H]1CCCC[C@H]1C ZINC000514381646 1059426191 /nfs/dbraw/zinc/42/61/91/1059426191.db2.gz MRUSENVVMAWIKN-UZLBHIALSA-N 0 0 578.529 3.011 20 30 KGEDRN COc1cc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(CC(C)C)c2=O)ccc1OC(F)F ZINC000514381761 1059425078 /nfs/dbraw/zinc/42/50/78/1059425078.db2.gz RAACYSWLYMMGLG-UHFFFAOYSA-N 0 0 515.586 3.045 20 30 KGEDRN COc1ccc(Br)cc1C=c1sc(=C(C#N)c2nnc3n2CCCCC3)n(CC(C)C)c1=O ZINC000514381822 1059424072 /nfs/dbraw/zinc/42/40/72/1059424072.db2.gz UTSHGELBGMGTHT-UHFFFAOYSA-N 0 0 528.476 3.206 20 30 KGEDRN COc1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C[C@H]3CCCO3)c2=O)ccc1OCc1ccc(Cl)cc1 ZINC000514381890 1059423078 /nfs/dbraw/zinc/42/30/78/1059423078.db2.gz WQDIBVHUVSEDHU-HSZRJFAPSA-N 0 0 580.106 3.455 20 30 KGEDRN COc1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C[C@@H]3CCCO3)c2=O)ccc1OCc1ccc(Cl)cc1 ZINC000514381894 1059424024 /nfs/dbraw/zinc/42/40/24/1059424024.db2.gz WQDIBVHUVSEDHU-QHCPKHFHSA-N 0 0 580.106 3.455 20 30 KGEDRN CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2cc(Br)ccc2OC)c(=O)n1CCN1CCOCC1 ZINC000514382033 1059420456 /nfs/dbraw/zinc/42/04/56/1059420456.db2.gz ZCJINMLQCKHGRM-UHFFFAOYSA-N 0 0 625.589 3.280 20 30 KGEDRN CCCCN1C(=O)CC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1c1ccc(OC)cc1 ZINC000514382097 1059418512 /nfs/dbraw/zinc/41/85/12/1059418512.db2.gz GGJIFDWVMVXKJM-IGKIAQTJSA-N 0 0 538.670 3.180 20 30 KGEDRN CCCCN1C(=O)CC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H]1c1ccc(OC)cc1 ZINC000514382098 1059418605 /nfs/dbraw/zinc/41/86/05/1059418605.db2.gz GGJIFDWVMVXKJM-RPLLCQBOSA-N 0 0 538.670 3.180 20 30 KGEDRN CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H]1c1ccc(OC)cc1 ZINC000514382099 1059418523 /nfs/dbraw/zinc/41/85/23/1059418523.db2.gz GGJIFDWVMVXKJM-SHQCIBLASA-N 0 0 538.670 3.180 20 30 KGEDRN CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1c1ccc(OC)cc1 ZINC000514382100 1059418479 /nfs/dbraw/zinc/41/84/79/1059418479.db2.gz GGJIFDWVMVXKJM-SQHAQQRYSA-N 0 0 538.670 3.180 20 30 KGEDRN CC(C)[C@](C)(C#N)NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 ZINC000514382319 1059416329 /nfs/dbraw/zinc/41/63/29/1059416329.db2.gz JGBSURLZHQXTCB-DEOSSOPVSA-N 0 0 504.584 3.105 20 30 KGEDRN CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 ZINC000514382320 1059416273 /nfs/dbraw/zinc/41/62/73/1059416273.db2.gz JGBSURLZHQXTCB-XMMPIXPASA-N 0 0 504.584 3.105 20 30 KGEDRN C=CCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3 ZINC000514382734 1059347359 /nfs/dbraw/zinc/34/73/59/1059347359.db2.gz CBHMNUBKUQMZEZ-INIZCTEOSA-N 0 0 507.703 3.183 20 30 KGEDRN C=CCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3 ZINC000514382735 1059347299 /nfs/dbraw/zinc/34/72/99/1059347299.db2.gz CBHMNUBKUQMZEZ-MRXNPFEDSA-N 0 0 507.703 3.183 20 30 KGEDRN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cc(OC)c1OC ZINC000514382874 1059346117 /nfs/dbraw/zinc/34/61/17/1059346117.db2.gz XFZCKEOAKFDURX-UHFFFAOYSA-N 0 0 501.026 3.268 20 30 KGEDRN C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514383229 1059344859 /nfs/dbraw/zinc/34/48/59/1059344859.db2.gz FEGCRHGEROWARJ-KDURUIRLSA-N 0 0 501.630 3.298 20 30 KGEDRN C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514383230 1059344923 /nfs/dbraw/zinc/34/49/23/1059344923.db2.gz FEGCRHGEROWARJ-OALUTQOASA-N 0 0 501.630 3.298 20 30 KGEDRN C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000514383231 1059344816 /nfs/dbraw/zinc/34/48/16/1059344816.db2.gz FEGCRHGEROWARJ-RTBURBONSA-N 0 0 501.630 3.298 20 30 KGEDRN C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000514383376 1059349552 /nfs/dbraw/zinc/34/95/52/1059349552.db2.gz HEGVXEIRXOMFFD-BZSNNMDCSA-N 0 0 551.756 3.056 20 30 KGEDRN C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000514383378 1059349508 /nfs/dbraw/zinc/34/95/08/1059349508.db2.gz HEGVXEIRXOMFFD-KSZLIROESA-N 0 0 551.756 3.056 20 30 KGEDRN C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000514383379 1059352847 /nfs/dbraw/zinc/35/28/47/1059352847.db2.gz HEGVXEIRXOMFFD-KURKYZTESA-N 0 0 551.756 3.056 20 30 KGEDRN N#Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000514383458 1059352577 /nfs/dbraw/zinc/35/25/77/1059352577.db2.gz DULAYMZQBFTBNJ-UHFFFAOYSA-N 0 0 528.700 3.233 20 30 KGEDRN C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000514383586 1059352442 /nfs/dbraw/zinc/35/24/42/1059352442.db2.gz HEGVXEIRXOMFFD-SQNIBIBYSA-N 0 0 551.756 3.056 20 30 KGEDRN CCOc1c(Br)cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@@H]3CCCO3)c2=O)cc1OC ZINC000514383777 1059352177 /nfs/dbraw/zinc/35/21/77/1059352177.db2.gz KCBWBWWFDLKGAT-INIZCTEOSA-N 0 0 549.487 3.377 20 30 KGEDRN CCOc1c(Br)cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@H]3CCCO3)c2=O)cc1OC ZINC000514383778 1059352217 /nfs/dbraw/zinc/35/22/17/1059352217.db2.gz KCBWBWWFDLKGAT-MRXNPFEDSA-N 0 0 549.487 3.377 20 30 KGEDRN N#Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514384573 1059359456 /nfs/dbraw/zinc/35/94/56/1059359456.db2.gz QJXXFUIQESKIKZ-UHFFFAOYSA-N 0 0 528.700 3.233 20 30 KGEDRN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514384584 1059359524 /nfs/dbraw/zinc/35/95/24/1059359524.db2.gz QYFHUUPSVPWKOJ-UHFFFAOYSA-N 0 0 504.591 3.180 20 30 KGEDRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1 ZINC000514384805 1059357963 /nfs/dbraw/zinc/35/79/63/1059357963.db2.gz XRFLDOAMOZIABH-UHFFFAOYSA-N 0 0 550.603 3.123 20 30 KGEDRN COc1ccc(-c2ccc(C=c3sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@H]4CCCO4)c3=O)o2)c([N+](=O)[O-])c1 ZINC000514385050 1059355789 /nfs/dbraw/zinc/35/57/89/1059355789.db2.gz YGAPZZQRCDXVTM-GOSISDBHSA-N 0 0 537.594 3.384 20 30 KGEDRN COc1ccc(-c2ccc(C=c3sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@@H]4CCCO4)c3=O)o2)c([N+](=O)[O-])c1 ZINC000514385051 1059355670 /nfs/dbraw/zinc/35/56/70/1059355670.db2.gz YGAPZZQRCDXVTM-SFHVURJKSA-N 0 0 537.594 3.384 20 30 KGEDRN C=CCn1c(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)nnc1-c1ccc(Cl)cc1Cl ZINC000514385072 1059354908 /nfs/dbraw/zinc/35/49/08/1059354908.db2.gz ZEAYTBQJKUUNIE-UHFFFAOYSA-N 0 0 523.490 3.297 20 30 KGEDRN C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nnc1-c1cccnc1 ZINC000514385542 1059367396 /nfs/dbraw/zinc/36/73/96/1059367396.db2.gz LLSUACKOJAUYOS-UHFFFAOYSA-N 0 0 538.699 3.030 20 30 KGEDRN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(CC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514385812 1059364200 /nfs/dbraw/zinc/36/42/00/1059364200.db2.gz VQNYDIFLMRZDFX-UHFFFAOYSA-N 0 0 548.069 3.486 20 30 KGEDRN C=CCn1c(SCC(=O)N(c2c(N)n(CCCC)c(=O)[nH]c2=O)C2CCCC2)nnc1-c1ccncc1 ZINC000514385871 1059363485 /nfs/dbraw/zinc/36/34/85/1059363485.db2.gz XNXZLMQKSUFCBQ-UHFFFAOYSA-N 0 0 524.651 3.239 20 30 KGEDRN Cc1c2c(nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c1C#N)CCC2 ZINC000514386390 1059374018 /nfs/dbraw/zinc/37/40/18/1059374018.db2.gz NFGAPJWAYWNDAA-UHFFFAOYSA-N 0 0 518.643 3.425 20 30 KGEDRN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)cc1 ZINC000514386838 1059370599 /nfs/dbraw/zinc/37/05/99/1059370599.db2.gz FCOPPIPBKLHEHJ-UHFFFAOYSA-N 0 0 522.549 3.453 20 30 KGEDRN CCCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SC[C@@H](O)COc1ccc(CC#N)cc1 ZINC000514386844 1059370708 /nfs/dbraw/zinc/37/07/08/1059370708.db2.gz FKPBCFHYDOKIJR-NRFANRHFSA-N 0 0 544.699 3.455 20 30 KGEDRN CCCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SC[C@H](O)COc1ccc(CC#N)cc1 ZINC000514386845 1059370551 /nfs/dbraw/zinc/37/05/51/1059370551.db2.gz FKPBCFHYDOKIJR-OAQYLSRUSA-N 0 0 544.699 3.455 20 30 KGEDRN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1 ZINC000514387116 1059368550 /nfs/dbraw/zinc/36/85/50/1059368550.db2.gz BXGHBMHZHFXULX-UHFFFAOYSA-N 0 0 505.015 3.096 20 30 KGEDRN CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000514388042 1059377648 /nfs/dbraw/zinc/37/76/48/1059377648.db2.gz TXGMNVUZMPHFKC-UHFFFAOYSA-N 0 0 575.757 3.474 20 30 KGEDRN CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000514388061 1059376758 /nfs/dbraw/zinc/37/67/58/1059376758.db2.gz OIZLIZLFLGATHH-AREMUKBSSA-N 0 0 530.647 3.365 20 30 KGEDRN CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000514388063 1059376946 /nfs/dbraw/zinc/37/69/46/1059376946.db2.gz OIZLIZLFLGATHH-SANMLTNESA-N 0 0 530.647 3.365 20 30 KGEDRN CCCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)c(OCc3ccccc3)c(OC)c2)c(=O)n1CCCOCC ZINC000514388153 1059375975 /nfs/dbraw/zinc/37/59/75/1059375975.db2.gz POGHSIOTIKIMAB-UHFFFAOYSA-N 0 0 579.719 3.352 20 30 KGEDRN CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)ccc1Cl ZINC000514388246 1059375701 /nfs/dbraw/zinc/37/57/01/1059375701.db2.gz MIXDSPXFWROEDI-UHFFFAOYSA-N 0 0 539.079 3.282 20 30 KGEDRN CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C ZINC000514388253 1059375663 /nfs/dbraw/zinc/37/56/63/1059375663.db2.gz MOJAWMHGXXVEJL-JXFKEZNVSA-N 0 0 506.076 3.267 20 30 KGEDRN CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C ZINC000514388254 1059375449 /nfs/dbraw/zinc/37/54/49/1059375449.db2.gz MOJAWMHGXXVEJL-OXJNMPFZSA-N 0 0 506.076 3.267 20 30 KGEDRN CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C ZINC000514388255 1059375592 /nfs/dbraw/zinc/37/55/92/1059375592.db2.gz MOJAWMHGXXVEJL-OXQOHEQNSA-N 0 0 506.076 3.267 20 30 KGEDRN CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C ZINC000514388256 1059376044 /nfs/dbraw/zinc/37/60/44/1059376044.db2.gz MOJAWMHGXXVEJL-UZLBHIALSA-N 0 0 506.076 3.267 20 30 KGEDRN C=CCOc1ccccc1CN(C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1ccc2c(c1)OCCO2 ZINC000514388295 1059375165 /nfs/dbraw/zinc/37/51/65/1059375165.db2.gz NGIPTOPGSUVJPW-FQEVSTJZSA-N 0 0 584.720 3.454 20 30 KGEDRN C=CCOc1ccccc1CN(C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)c1ccc2c(c1)OCCO2 ZINC000514388296 1059375204 /nfs/dbraw/zinc/37/52/04/1059375204.db2.gz NGIPTOPGSUVJPW-HXUWFJFHSA-N 0 0 584.720 3.454 20 30 KGEDRN C=CCn1c(SC[C@@H](O)COc2ccc(CCC(C)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514388357 1059381596 /nfs/dbraw/zinc/38/15/96/1059381596.db2.gz XMZUSDBMKCHQSV-DEOSSOPVSA-N 0 0 586.736 3.206 20 30 KGEDRN C=CCn1c(SC[C@H](O)COc2ccc(CCC(C)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514388359 1059381621 /nfs/dbraw/zinc/38/16/21/1059381621.db2.gz XMZUSDBMKCHQSV-XMMPIXPASA-N 0 0 586.736 3.206 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000514388832 1059385446 /nfs/dbraw/zinc/38/54/46/1059385446.db2.gz SOKHDGGWMGVBAP-CVEARBPZSA-N 0 0 546.740 3.256 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000514388833 1059385384 /nfs/dbraw/zinc/38/53/84/1059385384.db2.gz SOKHDGGWMGVBAP-HOTGVXAUSA-N 0 0 546.740 3.256 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000514388834 1059385307 /nfs/dbraw/zinc/38/53/07/1059385307.db2.gz SOKHDGGWMGVBAP-HZPDHXFCSA-N 0 0 546.740 3.256 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000514388835 1059385284 /nfs/dbraw/zinc/38/52/84/1059385284.db2.gz SOKHDGGWMGVBAP-JKSUJKDBSA-N 0 0 546.740 3.256 20 30 KGEDRN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2)cc1 ZINC000514388838 1059385427 /nfs/dbraw/zinc/38/54/27/1059385427.db2.gz SSHNPEQRGLWZKQ-UHFFFAOYSA-N 0 0 511.629 3.044 20 30 KGEDRN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000514388882 1059384481 /nfs/dbraw/zinc/38/44/81/1059384481.db2.gz UPAZDBWYLSFKHW-UHFFFAOYSA-N 0 0 560.698 3.171 20 30 KGEDRN CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000514388891 1059384551 /nfs/dbraw/zinc/38/45/51/1059384551.db2.gz UWGJWZGAPFNHSY-UHFFFAOYSA-N 0 0 548.687 3.027 20 30 KGEDRN CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000514388930 1059383743 /nfs/dbraw/zinc/38/37/43/1059383743.db2.gz VMYODRKPDUGMCS-UHFFFAOYSA-N 0 0 562.714 3.415 20 30 KGEDRN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1 ZINC000514389019 1059383299 /nfs/dbraw/zinc/38/32/99/1059383299.db2.gz XLQRVUTWAKLFDE-UHFFFAOYSA-N 0 0 551.090 3.426 20 30 KGEDRN C[C@@H](Sc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)C(=O)N(C)CCC#N ZINC000514389118 1059382568 /nfs/dbraw/zinc/38/25/68/1059382568.db2.gz ZLBYBZQJSDUTGB-GOSISDBHSA-N 0 0 511.673 3.310 20 30 KGEDRN C[C@H](Sc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)C(=O)N(C)CCC#N ZINC000514389119 1059382957 /nfs/dbraw/zinc/38/29/57/1059382957.db2.gz ZLBYBZQJSDUTGB-SFHVURJKSA-N 0 0 511.673 3.310 20 30 KGEDRN CCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC ZINC000514389399 1059387676 /nfs/dbraw/zinc/38/76/76/1059387676.db2.gz FVEGUIDBODSLRU-UHFFFAOYSA-N 0 0 518.665 3.151 20 30 KGEDRN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 ZINC000514389425 1059388018 /nfs/dbraw/zinc/38/80/18/1059388018.db2.gz GODPJWNVAJATJO-UHFFFAOYSA-N 0 0 505.622 3.135 20 30 KGEDRN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 ZINC000514389561 1059394175 /nfs/dbraw/zinc/39/41/75/1059394175.db2.gz JOYXGGZZVHXVLF-UHFFFAOYSA-N 0 0 527.626 3.300 20 30 KGEDRN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O ZINC000514389571 1059394133 /nfs/dbraw/zinc/39/41/33/1059394133.db2.gz KASJZPKNIFOGQF-UHFFFAOYSA-N 0 0 538.674 3.500 20 30 KGEDRN C=CCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nc2sc3c(c2c1=O)CCC3 ZINC000514389769 1059393318 /nfs/dbraw/zinc/39/33/18/1059393318.db2.gz MDMOGRYPWKZIPY-UHFFFAOYSA-N 0 0 509.700 3.261 20 30 KGEDRN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC ZINC000514389849 1059392531 /nfs/dbraw/zinc/39/25/31/1059392531.db2.gz OYQGKLKLPNZUNS-UHFFFAOYSA-N 0 0 574.729 3.134 20 30 KGEDRN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C ZINC000514389987 1059391705 /nfs/dbraw/zinc/39/17/05/1059391705.db2.gz UMSQPCZZMULHJO-UHFFFAOYSA-N 0 0 523.663 3.470 20 30 KGEDRN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1 ZINC000514390074 1059391330 /nfs/dbraw/zinc/39/13/30/1059391330.db2.gz XBDWSHUECIGKQF-IBGZPJMESA-N 0 0 555.495 3.459 20 30 KGEDRN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1 ZINC000514390075 1059391525 /nfs/dbraw/zinc/39/15/25/1059391525.db2.gz XBDWSHUECIGKQF-LJQANCHMSA-N 0 0 555.495 3.459 20 30 KGEDRN CCOCCCn1c(=O)c(=Cc2ccccc2OC(F)(F)F)sc1=C(C#N)c1nnc2n1CCCCC2 ZINC000514390276 1059389391 /nfs/dbraw/zinc/38/93/91/1059389391.db2.gz DTQIURVTTXAZPF-UHFFFAOYSA-N 0 0 533.576 3.104 20 30 KGEDRN C=CCOc1ccccc1CN(C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc2c(c1)OCO2 ZINC000514390357 1059388895 /nfs/dbraw/zinc/38/88/95/1059388895.db2.gz HDWJGHXMZPBXCI-UHFFFAOYSA-N 0 0 534.657 3.143 20 30 KGEDRN CCCCn1c(CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514390572 1059398887 /nfs/dbraw/zinc/39/88/87/1059398887.db2.gz PAKDWBUWLAGHCD-UHFFFAOYSA-N 0 0 536.702 3.235 20 30 KGEDRN CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000514390671 1059398379 /nfs/dbraw/zinc/39/83/79/1059398379.db2.gz AHXUFFHUYQKYRM-FQEVSTJZSA-N 0 0 510.641 3.165 20 30 KGEDRN CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000514390673 1059398329 /nfs/dbraw/zinc/39/83/29/1059398329.db2.gz AHXUFFHUYQKYRM-HXUWFJFHSA-N 0 0 510.641 3.165 20 30 KGEDRN CCCc1ccc(C(=O)C(C#N)=c2sc(=Cc3cc(C(=O)OC)c(C)o3)c(=O)n2C[C@@H]2CCCO2)cc1 ZINC000514390696 1059397430 /nfs/dbraw/zinc/39/74/30/1059397430.db2.gz SXDGQDSCVCUADJ-FQEVSTJZSA-N 0 0 520.607 3.115 20 30 KGEDRN CCCc1ccc(C(=O)C(C#N)=c2sc(=Cc3cc(C(=O)OC)c(C)o3)c(=O)n2C[C@H]2CCCO2)cc1 ZINC000514390698 1059397622 /nfs/dbraw/zinc/39/76/22/1059397622.db2.gz SXDGQDSCVCUADJ-HXUWFJFHSA-N 0 0 520.607 3.115 20 30 KGEDRN N#Cc1ccc(CN2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1 ZINC000514390717 1059397453 /nfs/dbraw/zinc/39/74/53/1059397453.db2.gz UAMDDFDXYVZXIG-UHFFFAOYSA-N 0 0 501.052 3.347 20 30 KGEDRN CC(=O)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 ZINC000514392325 1059408794 /nfs/dbraw/zinc/40/87/94/1059408794.db2.gz VBYQVTLTUGPWPK-KRWDZBQOSA-N 0 0 514.673 3.282 20 30 KGEDRN CC(=O)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 ZINC000514392326 1059408846 /nfs/dbraw/zinc/40/88/46/1059408846.db2.gz VBYQVTLTUGPWPK-QGZVFWFLSA-N 0 0 514.673 3.282 20 30 KGEDRN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1C#N ZINC000514393238 1059481851 /nfs/dbraw/zinc/48/18/51/1059481851.db2.gz UBSXQKHVBIGIQT-UHFFFAOYSA-N 0 0 503.650 3.238 20 30 KGEDRN Cc1c(C)n(-c2ccccc2)c(NC(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c1C#N ZINC000514393825 1059501622 /nfs/dbraw/zinc/50/16/22/1059501622.db2.gz LZTMDFDLPGITEH-NRFANRHFSA-N 0 0 521.647 3.304 20 30 KGEDRN Cc1c(C)n(-c2ccccc2)c(NC(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)c1C#N ZINC000514393826 1059501566 /nfs/dbraw/zinc/50/15/66/1059501566.db2.gz LZTMDFDLPGITEH-OAQYLSRUSA-N 0 0 521.647 3.304 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000514393890 1059502124 /nfs/dbraw/zinc/50/21/24/1059502124.db2.gz AQVWPBIJTKBFMA-INIZCTEOSA-N 0 0 502.618 3.424 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000514393893 1059500460 /nfs/dbraw/zinc/50/04/60/1059500460.db2.gz AQVWPBIJTKBFMA-MRXNPFEDSA-N 0 0 502.618 3.424 20 30 KGEDRN N#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 ZINC000514393924 1059500382 /nfs/dbraw/zinc/50/03/82/1059500382.db2.gz BHEPZUYCDBKAOL-NRFANRHFSA-N 0 0 501.509 3.379 20 30 KGEDRN N#CCc1ccc(OC[C@H](O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 ZINC000514393925 1059500415 /nfs/dbraw/zinc/50/04/15/1059500415.db2.gz BHEPZUYCDBKAOL-OAQYLSRUSA-N 0 0 501.509 3.379 20 30 KGEDRN C[C@H]1CCc2c(C#N)c(NC(=O)CCN3CCN(S(=O)(=O)c4cc5c(cc4Cl)NC(=O)CO5)CC3)sc2C1 ZINC000514394174 1059498060 /nfs/dbraw/zinc/49/80/60/1059498060.db2.gz HPPBCWMXABYGCC-HNNXBMFYSA-N 0 0 578.116 3.064 20 30 KGEDRN C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3CCN(S(=O)(=O)c4cc5c(cc4Cl)NC(=O)CO5)CC3)sc2C1 ZINC000514394175 1059498031 /nfs/dbraw/zinc/49/80/31/1059498031.db2.gz HPPBCWMXABYGCC-OAHLLOKOSA-N 0 0 578.116 3.064 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 ZINC000514394243 1059495057 /nfs/dbraw/zinc/49/50/57/1059495057.db2.gz KMCKVZUHSWTYRX-UHFFFAOYSA-N 0 0 502.618 3.425 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)n1 ZINC000514394631 1059513308 /nfs/dbraw/zinc/51/33/08/1059513308.db2.gz PXBNFFHXSUQSQL-UHFFFAOYSA-N 0 0 520.633 3.290 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)n1 ZINC000514394837 1059512676 /nfs/dbraw/zinc/51/26/76/1059512676.db2.gz UKFBZNYMYIRFSX-UHFFFAOYSA-N 0 0 518.617 3.044 20 30 KGEDRN O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514394922 1059510372 /nfs/dbraw/zinc/51/03/72/1059510372.db2.gz WJOOAMHHVGTQFA-UHFFFAOYSA-N 0 0 522.545 3.435 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395205 1059506605 /nfs/dbraw/zinc/50/66/05/1059506605.db2.gz FNISZXGLMFVNIN-KRWDZBQOSA-N 0 0 548.716 3.345 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395206 1059506255 /nfs/dbraw/zinc/50/62/55/1059506255.db2.gz FNISZXGLMFVNIN-QGZVFWFLSA-N 0 0 548.716 3.345 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395260 1059507172 /nfs/dbraw/zinc/50/71/72/1059507172.db2.gz GMTBLZZOJXVLFJ-FQEVSTJZSA-N 0 0 596.735 3.398 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395261 1059507724 /nfs/dbraw/zinc/50/77/24/1059507724.db2.gz GMTBLZZOJXVLFJ-HXUWFJFHSA-N 0 0 596.735 3.398 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N(CC)CC(=C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395273 1059507545 /nfs/dbraw/zinc/50/75/45/1059507545.db2.gz GTHJLXGMLPYATI-IBGZPJMESA-N 0 0 519.693 3.057 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N(CC)CC(=C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395274 1059507639 /nfs/dbraw/zinc/50/76/39/1059507639.db2.gz GTHJLXGMLPYATI-LJQANCHMSA-N 0 0 519.693 3.057 20 30 KGEDRN CCCCn1c(N)c(N(CCOC)C(=O)[C@@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)c(=O)[nH]c1=O ZINC000514395591 1059520705 /nfs/dbraw/zinc/52/07/05/1059520705.db2.gz OEAPRPZQABNBQI-CYBMUJFWSA-N 0 0 528.557 3.085 20 30 KGEDRN CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)c(=O)[nH]c1=O ZINC000514395592 1059520786 /nfs/dbraw/zinc/52/07/86/1059520786.db2.gz OEAPRPZQABNBQI-ZDUSSCGKSA-N 0 0 528.557 3.085 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395637 1059521427 /nfs/dbraw/zinc/52/14/27/1059521427.db2.gz PHMXEDNCQTYWND-AUSIDOKSSA-N 0 0 569.709 3.273 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395638 1059521337 /nfs/dbraw/zinc/52/13/37/1059521337.db2.gz PHMXEDNCQTYWND-CVDCTZTESA-N 0 0 569.709 3.273 20 30 KGEDRN C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395639 1059521381 /nfs/dbraw/zinc/52/13/81/1059521381.db2.gz PHMXEDNCQTYWND-WMZHIEFXSA-N 0 0 569.709 3.273 20 30 KGEDRN C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514395640 1059521368 /nfs/dbraw/zinc/52/13/68/1059521368.db2.gz PHMXEDNCQTYWND-XXBNENTESA-N 0 0 569.709 3.273 20 30 KGEDRN C=CCn1c(SC[C@H](O)COc2ccc(C)cc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514401290 1059429076 /nfs/dbraw/zinc/42/90/76/1059429076.db2.gz SAKCMKYHKTUXNO-JOCHJYFZSA-N 0 0 544.699 3.301 20 30 KGEDRN C=CCn1c(SC[C@@H](O)COc2ccc(C)cc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514401291 1059429047 /nfs/dbraw/zinc/42/90/47/1059429047.db2.gz SAKCMKYHKTUXNO-QFIPXVFZSA-N 0 0 544.699 3.301 20 30 KGEDRN N#Cc1ccnc(N2CCN(c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cn3)CC2)c1 ZINC000514401761 1059446440 /nfs/dbraw/zinc/44/64/40/1059446440.db2.gz DCWFKDYSBDTGTQ-UHFFFAOYSA-N 0 0 502.644 3.318 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)n1 ZINC000514401919 1059442905 /nfs/dbraw/zinc/44/29/05/1059442905.db2.gz BRKIPIKOTSHPPO-UHFFFAOYSA-N 0 0 532.644 3.434 20 30 KGEDRN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514402465 1059463312 /nfs/dbraw/zinc/46/33/12/1059463312.db2.gz JNNWQCSTLGJZKZ-UHFFFAOYSA-N 0 0 660.844 3.366 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nc2sc3c(c2c1=O)CCCCC3 ZINC000514402632 1059461827 /nfs/dbraw/zinc/46/18/27/1059461827.db2.gz DDQHTDVGGKQFFO-UHFFFAOYSA-N 0 0 588.756 3.329 20 30 KGEDRN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c1C#N ZINC000514402781 1059459281 /nfs/dbraw/zinc/45/92/81/1059459281.db2.gz NFEBYDJQZPFSGL-GOSISDBHSA-N 0 0 530.651 3.001 20 30 KGEDRN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c1C#N ZINC000514402782 1059459355 /nfs/dbraw/zinc/45/93/55/1059459355.db2.gz NFEBYDJQZPFSGL-SFHVURJKSA-N 0 0 530.651 3.001 20 30 KGEDRN Cc1c(C)n(Cc2ccco2)c(NC(=O)CCN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C#N ZINC000514403079 1059454768 /nfs/dbraw/zinc/45/47/68/1059454768.db2.gz RDTBEICQUUAEGD-UHFFFAOYSA-N 0 0 527.622 3.482 20 30 KGEDRN C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514403095 1059452093 /nfs/dbraw/zinc/45/20/93/1059452093.db2.gz HZDJLXHGSRSAEX-KDURUIRLSA-N 0 0 519.693 3.034 20 30 KGEDRN C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514403096 1059452162 /nfs/dbraw/zinc/45/21/62/1059452162.db2.gz HZDJLXHGSRSAEX-OALUTQOASA-N 0 0 519.693 3.034 20 30 KGEDRN C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514403097 1059452217 /nfs/dbraw/zinc/45/22/17/1059452217.db2.gz HZDJLXHGSRSAEX-RTBURBONSA-N 0 0 519.693 3.034 20 30 KGEDRN C=CCN(C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)c1ccccc1 ZINC000514403305 1059449479 /nfs/dbraw/zinc/44/94/79/1059449479.db2.gz YBFSEVVWUDTCSV-UHFFFAOYSA-N 0 0 514.604 3.051 20 30 KGEDRN C=CCn1c2nnc(SCC(=O)N(CCCCC)c3c(N)n(CCCC)c(=O)[nH]c3=O)n2c2ccccc2c1=O ZINC000514403536 1059475731 /nfs/dbraw/zinc/47/57/31/1059475731.db2.gz MGAUWUAIDBFDQJ-UHFFFAOYSA-N 0 0 566.688 3.190 20 30 KGEDRN O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514403551 1059477012 /nfs/dbraw/zinc/47/70/12/1059477012.db2.gz MSDZMGBZAIIUHC-UHFFFAOYSA-N 0 0 508.518 3.045 20 30 KGEDRN CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)n1 ZINC000514404019 1059468913 /nfs/dbraw/zinc/46/89/13/1059468913.db2.gz WDHPGBOTLIKOFU-UHFFFAOYSA-N 0 0 518.617 3.044 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCOC)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000514404055 1059470154 /nfs/dbraw/zinc/47/01/54/1059470154.db2.gz XBTZQHNCUSVIRW-IBGZPJMESA-N 0 0 547.724 3.374 20 30 KGEDRN C=CCn1c(SCC(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000514404056 1059470122 /nfs/dbraw/zinc/47/01/22/1059470122.db2.gz XBTZQHNCUSVIRW-LJQANCHMSA-N 0 0 547.724 3.374 20 30 KGEDRN C=CCn1c(SC[C@@H](O)COc2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514404144 1059468115 /nfs/dbraw/zinc/46/81/15/1059468115.db2.gz ZZXCYGHXVYZXKD-NRFANRHFSA-N 0 0 560.698 3.083 20 30 KGEDRN C=CCn1c(SC[C@H](O)COc2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514404145 1059468196 /nfs/dbraw/zinc/46/81/96/1059468196.db2.gz ZZXCYGHXVYZXKD-OAQYLSRUSA-N 0 0 560.698 3.083 20 30 KGEDRN C[C@H]1CCc2c(C#N)c(NC(=O)CCN3CCN(c4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])CC3)sc2C1 ZINC000514404511 1059529756 /nfs/dbraw/zinc/52/97/56/1059529756.db2.gz GFVBZGISERHEGU-INIZCTEOSA-N 0 0 531.660 3.207 20 30 KGEDRN C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3CCN(c4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])CC3)sc2C1 ZINC000514404512 1059529713 /nfs/dbraw/zinc/52/97/13/1059529713.db2.gz GFVBZGISERHEGU-MRXNPFEDSA-N 0 0 531.660 3.207 20 30 KGEDRN C=CCn1c(SCC(=O)N(CC)CC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CCC3 ZINC000514405386 1059477880 /nfs/dbraw/zinc/47/78/80/1059477880.db2.gz VCJIKMJTGQMARX-UHFFFAOYSA-N 0 0 502.687 3.451 20 30 KGEDRN CCOc1ccc(NC(=S)C(C([O-])=C2C=CC(=NS(C)(=O)=O)C=C2)[n+]2cccc(CO)c2)cc1 ZINC000728556752 1059018186 /nfs/dbraw/zinc/01/81/86/1059018186.db2.gz XRQVYKYFRLMVOQ-UHFFFAOYSA-O 0 0 500.622 3.372 20 30 KGEDRN CC(C)(C)OC(=O)N1CCC2(CC1)c1nnnn1C[C@H]2C(=O)N(CCC#N)Cc1ccc(Cl)cc1 ZINC001176416903 1059653282 /nfs/dbraw/zinc/65/32/82/1059653282.db2.gz XCTHSPDAUSNKJF-IBGZPJMESA-N 0 0 500.003 3.167 20 30 KGEDRN CC(C)(C)OC(=O)N1CCC2(CC1)c1nnnn1C[C@@H]2C(=O)N(CCC#N)Cc1ccc(Cl)cc1 ZINC001176416904 1059653190 /nfs/dbraw/zinc/65/31/90/1059653190.db2.gz XCTHSPDAUSNKJF-LJQANCHMSA-N 0 0 500.003 3.167 20 30 KGEDRN CCOC(=O)C[C@H](Oc1c(/C=N/CC/N=C/c2cccc(OC)c2O)cccc1OC)C(=O)OCC ZINC001229818479 1060032770 /nfs/dbraw/zinc/03/27/70/1060032770.db2.gz QECNMNFGJNQXHT-UHEPNMSLSA-N 0 0 500.548 3.211 20 30 KGEDRN