smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCO[C@H](c3nn[n-]n3)C2)cc1C ZINC000732088452 1075621794 /nfs/dbraw/zinc/62/17/94/1075621794.db2.gz BXZQTHAKRVTYDE-KRWDZBQOSA-N -1 1 406.450 1.807 20 30 HDEDMM Cn1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000731157015 1076738814 /nfs/dbraw/zinc/73/88/14/1076738814.db2.gz AQKMWQPJDRVUPR-UHFFFAOYSA-N -1 1 406.406 1.440 20 30 HDEDMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)OCC(=O)NCC#N)ccc2C)cc1 ZINC000731239038 1076763710 /nfs/dbraw/zinc/76/37/10/1076763710.db2.gz SWHBRVNKLKQOSE-UHFFFAOYSA-N -1 1 401.444 1.901 20 30 HDEDMM C#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)c1 ZINC000785472265 1074003809 /nfs/dbraw/zinc/00/38/09/1074003809.db2.gz VIHQXXAYFFDESQ-UHFFFAOYSA-N -1 1 416.455 1.792 20 30 HDEDMM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3[nH]c2=S)cc1[N+](=O)[O-] ZINC000731558882 1075382435 /nfs/dbraw/zinc/38/24/35/1075382435.db2.gz LSMMYAMXEKOERG-UHFFFAOYSA-N -1 1 400.372 1.939 20 30 HDEDMM N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CC1 ZINC000731852741 1075534686 /nfs/dbraw/zinc/53/46/86/1075534686.db2.gz FIUUBNPXBFRSSZ-OAHLLOKOSA-N -1 1 424.421 1.136 20 30 HDEDMM CCCCOc1ccc(C=NOCC(=O)N2CCO[C@@H](c3nn[n-]n3)C2)cc1OC ZINC000732091208 1075627591 /nfs/dbraw/zinc/62/75/91/1075627591.db2.gz VKAXFMWGGHCDIL-QGZVFWFLSA-N -1 1 418.454 1.338 20 30 HDEDMM CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1 ZINC000537153734 1075658764 /nfs/dbraw/zinc/65/87/64/1075658764.db2.gz XPRICRIYUUPRGN-UHFFFAOYSA-N -1 1 408.484 1.238 20 30 HDEDMM C#CCOc1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c1 ZINC000730995290 1076706545 /nfs/dbraw/zinc/70/65/45/1076706545.db2.gz DJJMVXLKYJIIAV-UHFFFAOYSA-N -1 1 406.485 1.940 20 30 HDEDMM CCOC(=O)CCc1c(C)c(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c2ccccn21 ZINC000731155034 1076738914 /nfs/dbraw/zinc/73/89/14/1076738914.db2.gz OSVCWAUBJWRGMP-UHFFFAOYSA-N -1 1 407.434 1.935 20 30 HDEDMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)NCC#N)c1 ZINC000731235749 1076762647 /nfs/dbraw/zinc/76/26/47/1076762647.db2.gz WDJMCWWAHJARLZ-UHFFFAOYSA-N -1 1 405.407 1.732 20 30 HDEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)C(N)=O)c2)cc1Br ZINC000509374327 1075300184 /nfs/dbraw/zinc/30/01/84/1075300184.db2.gz HBPFDJZIXMXCBU-UHFFFAOYSA-N -1 1 423.248 1.545 20 30 HDEDMM Cc1cc(C([O-])=C(C#N)c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cncn1 ZINC000442640370 1075735574 /nfs/dbraw/zinc/73/55/74/1075735574.db2.gz AOPVCKRLTBCSCS-MRXNPFEDSA-N -1 1 411.429 1.999 20 30 HDEDMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(CCC#N)CCOC)c(OC)c1 ZINC000611182699 1075868913 /nfs/dbraw/zinc/86/89/13/1075868913.db2.gz IUQRQFBDIDDBPF-UHFFFAOYSA-N -1 1 419.525 1.398 20 30 HDEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1ccc(OCC#N)cc1 ZINC000727677611 1076206570 /nfs/dbraw/zinc/20/65/70/1076206570.db2.gz KFBLQVPXMFIDKS-UHFFFAOYSA-N -1 1 411.462 1.479 20 30 HDEDMM C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCN(CCOC)C3)cc2[n-]c1=S ZINC000729981043 1076406149 /nfs/dbraw/zinc/40/61/49/1076406149.db2.gz URHOZDYSIINSSN-OAHLLOKOSA-N -1 1 402.520 1.712 20 30 HDEDMM N#CCN1CCC([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CC1 ZINC000730573851 1076607509 /nfs/dbraw/zinc/60/75/09/1076607509.db2.gz RQGHNUCDBGQMCL-UHFFFAOYSA-N -1 1 403.258 1.624 20 30 HDEDMM O=c1nc(NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)nc2[nH][n-]cc1-2 ZINC000731154767 1076738948 /nfs/dbraw/zinc/73/89/48/1076738948.db2.gz BVVYMNOLHJHJKI-UHFFFAOYSA-N -1 1 422.474 1.838 20 30 HDEDMM C#CCNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000785473193 1074314235 /nfs/dbraw/zinc/31/42/35/1074314235.db2.gz KIYIXCCWKZKDCX-UHFFFAOYSA-N -1 1 416.455 1.711 20 30 HDEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNS(=O)(=O)N(C)[C@@H](C)CC#N)c2)n1 ZINC000509234634 1074523596 /nfs/dbraw/zinc/52/35/96/1074523596.db2.gz AANZZEYVJHZRSF-LBPRGKRZSA-N -1 1 406.468 1.217 20 30 HDEDMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)O[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000731446742 1075343574 /nfs/dbraw/zinc/34/35/74/1075343574.db2.gz DCCKGYVLTGKWQS-QGZVFWFLSA-N -1 1 405.414 1.815 20 30 HDEDMM O=S1(=O)[N-]C(=NN=C2CCS(=O)(=O)c3cc(F)c(F)cc32)c2ccccc21 ZINC000731926140 1075574209 /nfs/dbraw/zinc/57/42/09/1075574209.db2.gz NPTRMMJOUPEXDW-UHFFFAOYSA-N -1 1 411.411 1.585 20 30 HDEDMM COc1ccc(NC(=O)N(C)CCCc2[nH]nc(N)c2C#N)cc1[N-]S(C)(=O)=O ZINC000541880446 1075623524 /nfs/dbraw/zinc/62/35/24/1075623524.db2.gz HHJDJJTVXRDKNC-UHFFFAOYSA-N -1 1 421.483 1.340 20 30 HDEDMM COc1ccc(NC(=O)C(=O)NCc2ccc(C#N)cc2F)cc1[N-]S(C)(=O)=O ZINC000611360587 1075918499 /nfs/dbraw/zinc/91/84/99/1075918499.db2.gz DXTIJOPADTYJHT-UHFFFAOYSA-N -1 1 420.422 1.332 20 30 HDEDMM C#CCN1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)CC1 ZINC000733161258 1075995064 /nfs/dbraw/zinc/99/50/64/1075995064.db2.gz ODSUVAYUNKLOJP-UHFFFAOYSA-N -1 1 413.499 1.887 20 30 HDEDMM O=S1(=O)[N-]/C(=N/CCCCCc2nc(Cn3cccn3)no2)c2ccccc21 ZINC000733867460 1076223874 /nfs/dbraw/zinc/22/38/74/1076223874.db2.gz DUPRFJXBNKCRQV-UHFFFAOYSA-N -1 1 400.464 1.766 20 30 HDEDMM C#CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)cc1 ZINC000730996469 1076706682 /nfs/dbraw/zinc/70/66/82/1076706682.db2.gz RXBOAWVRNJQCKK-UHFFFAOYSA-N -1 1 400.456 1.972 20 30 HDEDMM COc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)ccc1OC(=O)c1ccncc1 ZINC000731157478 1076738741 /nfs/dbraw/zinc/73/87/41/1076738741.db2.gz LYQMKVAJKPFYEB-UHFFFAOYSA-N -1 1 405.374 1.501 20 30 HDEDMM CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000731158063 1076738833 /nfs/dbraw/zinc/73/88/33/1076738833.db2.gz ZBDWJOORWOITRD-UHFFFAOYSA-N -1 1 415.479 1.443 20 30 HDEDMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)NCC#N)c2)c1 ZINC000731234704 1076762062 /nfs/dbraw/zinc/76/20/62/1076762062.db2.gz IYJXKSLKRQROQJ-UHFFFAOYSA-N -1 1 401.444 1.901 20 30 HDEDMM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)co1 ZINC000611114131 1075844459 /nfs/dbraw/zinc/84/44/59/1075844459.db2.gz PYJBYRSWLDDMCW-MRXNPFEDSA-N -1 1 406.439 1.349 20 30 HDEDMM N#Cc1ccc(N2CCC([N-]S(=O)(=O)c3cccc(F)c3[N+](=O)[O-])CC2)nc1 ZINC000727463051 1076136388 /nfs/dbraw/zinc/13/63/88/1076136388.db2.gz CMZJPNVFLVXSIY-UHFFFAOYSA-N -1 1 405.411 1.948 20 30 HDEDMM C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCCC1=NNc1nc(=O)c2cnn(C)c2[n-]1 ZINC000766024838 1073660942 /nfs/dbraw/zinc/66/09/42/1073660942.db2.gz KJZQULKHRVVPBD-JQWIXIFHSA-N -1 1 405.459 1.787 20 30 HDEDMM N#Cc1cnn(CCOC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1N ZINC000731773121 1075505871 /nfs/dbraw/zinc/50/58/71/1075505871.db2.gz IJDAOHBWPNKAIV-UHFFFAOYSA-N -1 1 411.443 1.995 20 30 HDEDMM N#Cc1ccc(CNC(=O)C(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)c(F)c1 ZINC000804161048 1075564640 /nfs/dbraw/zinc/56/46/40/1075564640.db2.gz KDCOCWLPTKXXGP-UHFFFAOYSA-N -1 1 414.359 1.231 20 30 HDEDMM N#CC(=C([O-])c1ccc2c(c1)SCC(=O)N2)c1nc(N)nc(Nc2ccccc2)n1 ZINC000572294559 1075745745 /nfs/dbraw/zinc/74/57/45/1075745745.db2.gz SUFBMGSBFRFOMR-CYBMUJFWSA-N -1 1 417.454 2.154 20 30 HDEDMM CCOC(=O)c1n[n-]c(C2CCN(S(=O)(=O)c3ccc(C#N)c(F)c3)CC2)n1 ZINC000489818389 1073593813 /nfs/dbraw/zinc/59/38/13/1073593813.db2.gz NUIZAURXQPUOAO-UHFFFAOYSA-N -1 1 407.427 1.560 20 30 HDEDMM C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCN(CCOC)C3)cc2[n-]c1=S ZINC000729981041 1076405968 /nfs/dbraw/zinc/40/59/68/1076405968.db2.gz URHOZDYSIINSSN-HNNXBMFYSA-N -1 1 402.520 1.712 20 30 HDEDMM CCOC(=O)c1n[n-]c(C2CCN(S(=O)(=O)c3cnc(C)c(C#N)c3)CC2)n1 ZINC000489808113 1073593153 /nfs/dbraw/zinc/59/31/53/1073593153.db2.gz ARDSWEODCVBBOI-UHFFFAOYSA-N -1 1 404.452 1.125 20 30 HDEDMM CCn1cc(S(=O)(=O)[N-]C2CCN(c3ccc(C#N)cn3)CC2)c([N+](=O)[O-])n1 ZINC000611105636 1075837681 /nfs/dbraw/zinc/83/76/81/1075837681.db2.gz VXUVQCMAEFINBC-UHFFFAOYSA-N -1 1 405.440 1.025 20 30 HDEDMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)NCC#N)cc2)cc1 ZINC000731238270 1076764301 /nfs/dbraw/zinc/76/43/01/1076764301.db2.gz CNIGXYDHYHMVMJ-UHFFFAOYSA-N -1 1 417.443 1.683 20 30 HDEDMM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)o1 ZINC000470226452 1075532923 /nfs/dbraw/zinc/53/29/23/1075532923.db2.gz OJYVWGWJCMDYKI-UHFFFAOYSA-N -1 1 408.867 1.675 20 30 HDEDMM Cc1cc(C([O-])=C(C#N)c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cncn1 ZINC000442640361 1075735432 /nfs/dbraw/zinc/73/54/32/1075735432.db2.gz AOPVCKRLTBCSCS-INIZCTEOSA-N -1 1 411.429 1.999 20 30 HDEDMM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)co1 ZINC000611114130 1075844571 /nfs/dbraw/zinc/84/45/71/1075844571.db2.gz PYJBYRSWLDDMCW-INIZCTEOSA-N -1 1 406.439 1.349 20 30 HDEDMM C#CCN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)CC1 ZINC000733160923 1075993555 /nfs/dbraw/zinc/99/35/55/1075993555.db2.gz HDSQPZASZXIBIE-UHFFFAOYSA-N -1 1 413.499 1.887 20 30 HDEDMM C[C@@H](NC(=O)OC(C)(C)C)[C@H]1COCCC1=NNc1nc(=O)c2cnn(C)c2[n-]1 ZINC000766024840 1073660871 /nfs/dbraw/zinc/66/08/71/1073660871.db2.gz KJZQULKHRVVPBD-ZYHUDNBSSA-N -1 1 405.459 1.787 20 30 HDEDMM CCCCOc1ccc(C=NOCC(=O)N2CCO[C@H](c3nn[n-]n3)C2)cc1OC ZINC000732091207 1075627483 /nfs/dbraw/zinc/62/74/83/1075627483.db2.gz VKAXFMWGGHCDIL-KRWDZBQOSA-N -1 1 418.454 1.338 20 30 HDEDMM COC(=O)CCn1nc(C)c(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1C ZINC000727062534 1076036143 /nfs/dbraw/zinc/03/61/43/1076036143.db2.gz ZDPGGRATYLVIKR-UHFFFAOYSA-N -1 1 423.451 1.425 20 30 HDEDMM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CN3CCN(C)CC3)cc2[n-]c1=S ZINC000730228625 1076485659 /nfs/dbraw/zinc/48/56/59/1076485659.db2.gz VBZYAIQCCAWUKH-AWEZNQCLSA-N -1 1 401.536 1.237 20 30 HDEDMM O=c1nc(NN=C2CCS(=O)(=O)c3ccc(Br)cc32)nc2[nH][n-]cc1-2 ZINC000731155028 1076738754 /nfs/dbraw/zinc/73/87/54/1076738754.db2.gz OKQSTPZEKCNNPQ-UHFFFAOYSA-N -1 1 423.252 1.188 20 30 HDEDMM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)OCC(=O)NCC#N)ccc2C)cc1 ZINC000785471882 1074162012 /nfs/dbraw/zinc/16/20/12/1074162012.db2.gz RLAKSBIUYGPKSX-UHFFFAOYSA-N -1 1 417.443 1.601 20 30 HDEDMM C[C@@H](C#N)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000731884300 1075554238 /nfs/dbraw/zinc/55/42/38/1075554238.db2.gz HTSSQVWKKODJTB-BBRMVZONSA-N -1 1 413.503 1.998 20 30 HDEDMM CCc1nn(CC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)c(=O)c(C#N)c1CC ZINC000731936586 1075575524 /nfs/dbraw/zinc/57/55/24/1075575524.db2.gz CTGUQIJAYRVVRM-UHFFFAOYSA-N -1 1 404.373 1.798 20 30 HDEDMM COc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)ccc1OC(=O)c1cccnc1 ZINC000731157856 1076738761 /nfs/dbraw/zinc/73/87/61/1076738761.db2.gz SJHHSFQZSLCOKA-UHFFFAOYSA-N -1 1 405.374 1.501 20 30 HDEDMM CCN(CC)S(=O)(=O)c1ccc(C(C)=NNc2nc3[nH][n-]cc-3c(=O)n2)cc1 ZINC000731155571 1076738775 /nfs/dbraw/zinc/73/87/75/1076738775.db2.gz LFCVMQITTZHCBV-UHFFFAOYSA-N -1 1 403.468 1.299 20 30 HDEDMM N#CCCn1ccc(NC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)n1 ZINC000589425059 1075773426 /nfs/dbraw/zinc/77/34/26/1075773426.db2.gz ZZEHWYJEERKZPJ-UHFFFAOYSA-N -1 1 402.263 2.021 20 30 HDEDMM C=CCn1c(=O)c2ccc(C(=O)NC[C@H](C)N3CCN(C)CC3)cc2[n-]c1=S ZINC000733976422 1076280765 /nfs/dbraw/zinc/28/07/65/1076280765.db2.gz CDRFFKGKEXSRJW-AWEZNQCLSA-N -1 1 401.536 1.237 20 30 HDEDMM O=c1nc(NN=Cc2cc(Br)c3c(c2)OCCCO3)nc2[nH][n-]cc1-2 ZINC000731154491 1076738698 /nfs/dbraw/zinc/73/86/98/1076738698.db2.gz OKAXDQJYBFSFCH-UHFFFAOYSA-N -1 1 405.212 1.802 20 30 HDEDMM N#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000731235589 1076762538 /nfs/dbraw/zinc/76/25/38/1076762538.db2.gz HDOPXCRIDQQMTK-UHFFFAOYSA-N -1 1 407.835 1.937 20 30 HDEDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)NCC#N)cc2)cc1C ZINC000731237480 1076763781 /nfs/dbraw/zinc/76/37/81/1076763781.db2.gz IPRQLBKHPQRFQW-UHFFFAOYSA-N -1 1 401.444 1.901 20 30 HDEDMM COc1ccc(S(=O)(=O)[N-]c2ccccc2CC#N)cc1[C@@]1(C)NC(=O)NC1=O ZINC000509383507 1075385943 /nfs/dbraw/zinc/38/59/43/1075385943.db2.gz IJCVKFOQYNLIKV-LJQANCHMSA-N -1 1 414.443 1.617 20 30 HDEDMM CC(=NNC(=S)NCC(N)=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000731929704 1075574789 /nfs/dbraw/zinc/57/47/89/1075574789.db2.gz JJMKGFNOUXLHAJ-UHFFFAOYSA-N -1 1 419.532 1.469 20 30 HDEDMM Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNc1nc2[nH][n-]cc-2c(=O)n1 ZINC000731154738 1076738423 /nfs/dbraw/zinc/73/84/23/1076738423.db2.gz ALRLULGLSZQOTK-UHFFFAOYSA-N -1 1 403.450 1.972 20 30 HDEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNS(=O)(=O)N(C)[C@H](C)CC#N)c2)n1 ZINC000509234625 1074523346 /nfs/dbraw/zinc/52/33/46/1074523346.db2.gz AANZZEYVJHZRSF-GFCCVEGCSA-N -1 1 406.468 1.217 20 30 HDEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNC(=O)CNc3ccc(C#N)cn3)c2)n1 ZINC000447678196 1075335466 /nfs/dbraw/zinc/33/54/66/1075335466.db2.gz YJUQRDSYDDNKMJ-UHFFFAOYSA-N -1 1 405.418 1.643 20 30 HDEDMM Cc1cc(NC(=O)C(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)n(CCC#N)n1 ZINC000676546571 1075593695 /nfs/dbraw/zinc/59/36/95/1075593695.db2.gz IQKWXZKPKUCRJZ-UHFFFAOYSA-N -1 1 409.446 1.871 20 30 HDEDMM O=C([N-][C@@H]1CCN(CC(F)(F)F)C1=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000732593133 1075791062 /nfs/dbraw/zinc/79/10/62/1075791062.db2.gz FLYSETYVZGNAOB-SCSAIBSYSA-N -1 1 419.228 1.600 20 30 HDEDMM O=C([N-][C@H]1CCN(CC(F)(F)F)C1=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000732593132 1075791090 /nfs/dbraw/zinc/79/10/90/1075791090.db2.gz FLYSETYVZGNAOB-BYPYZUCNSA-N -1 1 419.228 1.600 20 30 HDEDMM N#C[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)c1ccc(OCc2ccccc2)cc1 ZINC000733146900 1075982300 /nfs/dbraw/zinc/98/23/00/1075982300.db2.gz QNWIWTMWODBDAW-LJQANCHMSA-N -1 1 404.426 1.887 20 30 HDEDMM C#CCOc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 ZINC000730995906 1076706637 /nfs/dbraw/zinc/70/66/37/1076706637.db2.gz CAPVOBJDBSWIGP-UHFFFAOYSA-N -1 1 406.485 1.940 20 30 HDEDMM CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000731154354 1076738785 /nfs/dbraw/zinc/73/87/85/1076738785.db2.gz ILLIAUCLSDNWHE-UHFFFAOYSA-N -1 1 400.464 1.984 20 30 HDEDMM Cc1c(C([O-])=C(C#N)C(=O)Nc2ccccn2)nnn1-c1ccc2c(c1)OCCO2 ZINC000731546791 1075386363 /nfs/dbraw/zinc/38/63/63/1075386363.db2.gz SMJHNRSQBMTGTO-CQSZACIVSA-N -1 1 404.386 1.703 20 30 HDEDMM N#CCCn1cc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000732089933 1075622508 /nfs/dbraw/zinc/62/25/08/1075622508.db2.gz SNAXTUJZOGDRHW-OAHLLOKOSA-N -1 1 423.393 1.099 20 30 HDEDMM CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(OCC(=O)N2CCCCC2)cc1 ZINC000731157886 1076738990 /nfs/dbraw/zinc/73/89/90/1076738990.db2.gz TZIUFGLASGAVSZ-UHFFFAOYSA-N -1 1 409.450 1.659 20 30 HDEDMM N#CCCn1cc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000732089931 1075622685 /nfs/dbraw/zinc/62/26/85/1075622685.db2.gz SNAXTUJZOGDRHW-HNNXBMFYSA-N -1 1 423.393 1.099 20 30 HDEDMM N#C[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)c1ccc(OCc2ccccc2)cc1 ZINC000733146898 1075982400 /nfs/dbraw/zinc/98/24/00/1075982400.db2.gz QNWIWTMWODBDAW-IBGZPJMESA-N -1 1 404.426 1.887 20 30 HDEDMM C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCCC1=NNc1nc(=O)c2cnn(C)c2[n-]1 ZINC000766024837 1073660891 /nfs/dbraw/zinc/66/08/91/1073660891.db2.gz KJZQULKHRVVPBD-CMPLNLGQSA-N -1 1 405.459 1.787 20 30 HDEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)C(N)=O)c2)cc1C(F)(F)F ZINC000509387023 1075415346 /nfs/dbraw/zinc/41/53/46/1075415346.db2.gz SYKIWNRVMJHGDG-UHFFFAOYSA-N -1 1 412.349 1.802 20 30 HDEDMM O=C(NCC[N-]S(=O)(=O)c1sccc1Br)C1N=CC=CC1=O ZINC000731851265 1075533411 /nfs/dbraw/zinc/53/34/11/1075533411.db2.gz OKOJGOWMJISFDR-KHPPLWFESA-N -1 1 406.283 1.315 20 30 HDEDMM O=C(NCCNC(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1)C1N=CC=CC1=O ZINC000732466552 1075755047 /nfs/dbraw/zinc/75/50/47/1075755047.db2.gz OZXSBNZFTULMHE-CZIZESTLSA-N -1 1 412.446 1.523 20 30 HDEDMM C#CCOc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1 ZINC000730996380 1076706585 /nfs/dbraw/zinc/70/65/85/1076706585.db2.gz MRIDRRHMQHPMAT-UHFFFAOYSA-N -1 1 406.485 1.940 20 30 HDEDMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)NCC#N)c2)cc1 ZINC000731235303 1076762894 /nfs/dbraw/zinc/76/28/94/1076762894.db2.gz CUEFOHLFJKWCQD-UHFFFAOYSA-N -1 1 403.416 1.293 20 30 HDEDMM O=C(NCCNC(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1)C1N=CC=CC1=O ZINC000732466554 1075755001 /nfs/dbraw/zinc/75/50/01/1075755001.db2.gz OZXSBNZFTULMHE-ZZEZOPTASA-N -1 1 412.446 1.523 20 30 HDEDMM N#Cc1ccc(CSc2nnc(NC(=O)CCn3cc[n-]c(=O)c3=O)s2)cc1 ZINC000727848171 1076270441 /nfs/dbraw/zinc/27/04/41/1076270441.db2.gz GQJNNCQYGVFSAW-UHFFFAOYSA-N -1 1 414.472 1.581 20 30 HDEDMM CCOc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)ccc1O[C@H](C)C(=O)N(C)C ZINC000731155265 1076738964 /nfs/dbraw/zinc/73/89/64/1076738964.db2.gz VYHFSOFOMQGWQZ-LLVKDONJSA-N -1 1 413.438 1.132 20 30 HDEDMM Cc1cc(NC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)nn1CCC#N ZINC000577312655 1075121355 /nfs/dbraw/zinc/12/13/55/1075121355.db2.gz RUQUVXQNDCDQHS-UHFFFAOYSA-N -1 1 416.290 2.329 20 30 HDEDMM C[C@@H](C#N)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000731884303 1075554214 /nfs/dbraw/zinc/55/42/14/1075554214.db2.gz HTSSQVWKKODJTB-XJKSGUPXSA-N -1 1 413.503 1.998 20 30 HDEDMM CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)[N-]c1ncc(C#N)s1 ZINC000611183325 1075869166 /nfs/dbraw/zinc/86/91/66/1075869166.db2.gz JEEVRMOWPRBZEL-UHFFFAOYSA-N -1 1 402.479 1.586 20 30 HDEDMM N#CCNC(=O)COC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000731238587 1076764176 /nfs/dbraw/zinc/76/41/76/1076764176.db2.gz CAXFFHPDBUCYEO-UHFFFAOYSA-N -1 1 405.407 1.352 20 30 HDEDMM CC[C@H](C#N)Oc1cc(CNC(=O)c2ccc(S(=O)(=O)[N-]C)o2)ccc1OC ZINC000733277348 1076029125 /nfs/dbraw/zinc/02/91/25/1076029125.db2.gz LCECQZQAEXFFGX-CYBMUJFWSA-N -1 1 407.448 1.807 20 30 HDEDMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)OCC(=O)NCC#N)c2)cc1 ZINC000785484160 1075471698 /nfs/dbraw/zinc/47/16/98/1075471698.db2.gz HPJJQDKQYBAZEN-UHFFFAOYSA-N -1 1 417.443 1.683 20 30 HDEDMM COC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C#N)nc3)cc2)CC1 ZINC000731783810 1075524505 /nfs/dbraw/zinc/52/45/05/1075524505.db2.gz FMIVCIBBZJYCGA-UHFFFAOYSA-N -1 1 415.475 1.049 20 30 HDEDMM O=C(NCC[N-]S(=O)(=O)c1sccc1Br)C1N=CC=CC1=O ZINC000731851266 1075533458 /nfs/dbraw/zinc/53/34/58/1075533458.db2.gz OKOJGOWMJISFDR-ZHACJKMWSA-N -1 1 406.283 1.315 20 30 HDEDMM Cc1nc(=NC(=O)c2cnc3sc(C)c(C)n3c2=O)n(-c2ccc(C#N)cc2)[n-]1 ZINC000611440503 1075934545 /nfs/dbraw/zinc/93/45/45/1075934545.db2.gz MFODSTKEFOXUBV-UHFFFAOYSA-N -1 1 405.443 1.808 20 30 HDEDMM CCOc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)ccc1O[C@@H](C)C(=O)N(C)C ZINC000731155266 1076738890 /nfs/dbraw/zinc/73/88/90/1076738890.db2.gz VYHFSOFOMQGWQZ-NSHDSACASA-N -1 1 413.438 1.132 20 30 HDEDMM CSc1nc(Cl)c(C=N[O-])c(N2CCn3c(CN4CCOCC4)nnc3C2)n1 ZINC001164676350 719573961 /nfs/dbraw/zinc/57/39/61/719573961.db2.gz BYNMDNHKTIFMRN-UHFFFAOYSA-N -1 1 424.918 1.104 20 30 HDEDMM N#Cc1cc(S(=O)(=O)[N-]c2cccc(NC(=O)C(N)=O)c2)ccc1C(F)(F)F ZINC000509377875 1075332402 /nfs/dbraw/zinc/33/24/02/1075332402.db2.gz ZJRHTBCQDUTGFR-UHFFFAOYSA-N -1 1 412.349 1.802 20 30 HDEDMM CNS(=O)(=O)c1ccc(-c2ccc(C=NNc3nc4[nH][n-]cc-4c(=O)n3)o2)cc1 ZINC000731157014 1076738716 /nfs/dbraw/zinc/73/87/16/1076738716.db2.gz APBGCXCAHZOFEI-UHFFFAOYSA-N -1 1 413.419 1.046 20 30 HDEDMM C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1COCCC1=NNc1nc(=O)c2cnn(C)c2[n-]1 ZINC000766024839 1073660852 /nfs/dbraw/zinc/66/08/52/1073660852.db2.gz KJZQULKHRVVPBD-PWSUYJOCSA-N -1 1 405.459 1.787 20 30 HDEDMM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](C)N3CCN(C)CC3)cc2[n-]c1=S ZINC000733976426 1076280785 /nfs/dbraw/zinc/28/07/85/1076280785.db2.gz CDRFFKGKEXSRJW-CQSZACIVSA-N -1 1 401.536 1.237 20 30 HDEDMM CCOCC[N-]C(=S)C(=C(O)C1=CCC(=NC(N)=O)C=C1)[n+]1cccc([O-])c1 ZINC000732179362 1075662118 /nfs/dbraw/zinc/66/21/18/1075662118.db2.gz IPJSQAPCILVWLG-UHFFFAOYSA-O -1 1 403.484 1.820 20 30 HDEDMM COc1ccc(NC(=O)C(=O)N[C@@H](C)c2cccc(C#N)c2)cc1[N-]S(C)(=O)=O ZINC000611361867 1075919251 /nfs/dbraw/zinc/91/92/51/1075919251.db2.gz FTPJKECKJRJAHS-LBPRGKRZSA-N -1 1 416.459 1.754 20 30 HDEDMM CC[C@@H](C#N)Oc1cc(CNC(=O)c2ccc(S(=O)(=O)[N-]C)o2)ccc1OC ZINC000733277385 1076029086 /nfs/dbraw/zinc/02/90/86/1076029086.db2.gz LCECQZQAEXFFGX-ZDUSSCGKSA-N -1 1 407.448 1.807 20 30 HDEDMM Cc1c(C([O-])=C(C#N)C(=O)Nc2ccccn2)nnn1-c1ccc2c(c1)OCCO2 ZINC000731546790 1075386307 /nfs/dbraw/zinc/38/63/07/1075386307.db2.gz SMJHNRSQBMTGTO-AWEZNQCLSA-N -1 1 404.386 1.703 20 30 HDEDMM Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)cc1C ZINC000732088453 1075621742 /nfs/dbraw/zinc/62/17/42/1075621742.db2.gz BXZQTHAKRVTYDE-QGZVFWFLSA-N -1 1 406.450 1.807 20 30 HDEDMM C=CCNc1ncc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])s1 ZINC000474047903 1075702023 /nfs/dbraw/zinc/70/20/23/1075702023.db2.gz YESPYBSZBMCJGI-UHFFFAOYSA-N -1 1 424.504 1.720 20 30 HDEDMM COc1ccc(NC(=O)C(=O)N[C@H](C)c2cccc(C#N)c2)cc1[N-]S(C)(=O)=O ZINC000611361866 1075918906 /nfs/dbraw/zinc/91/89/06/1075918906.db2.gz FTPJKECKJRJAHS-GFCCVEGCSA-N -1 1 416.459 1.754 20 30 HDEDMM C#CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)c1 ZINC000730995583 1076706612 /nfs/dbraw/zinc/70/66/12/1076706612.db2.gz GXXZUYRSZHGAQO-UHFFFAOYSA-N -1 1 400.456 1.972 20 30 HDEDMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)O[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000731446739 1075343678 /nfs/dbraw/zinc/34/36/78/1075343678.db2.gz DCCKGYVLTGKWQS-KRWDZBQOSA-N -1 1 405.414 1.815 20 30 HDEDMM COc1ccc(S(=O)(=O)[N-]c2ccccc2CC#N)cc1[C@]1(C)NC(=O)NC1=O ZINC000509383500 1075385950 /nfs/dbraw/zinc/38/59/50/1075385950.db2.gz IJCVKFOQYNLIKV-IBGZPJMESA-N -1 1 414.443 1.617 20 30 HDEDMM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2cccc(NC(=O)C(N)=O)c2)c1 ZINC000509387963 1075417748 /nfs/dbraw/zinc/41/77/48/1075417748.db2.gz WWMOTIPXMFIQKV-UHFFFAOYSA-N -1 1 423.248 1.545 20 30 HDEDMM N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)CC1 ZINC000731852740 1075534818 /nfs/dbraw/zinc/53/48/18/1075534818.db2.gz FIUUBNPXBFRSSZ-HNNXBMFYSA-N -1 1 424.421 1.136 20 30 HDEDMM C[C@H](C#N)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000731884301 1075554157 /nfs/dbraw/zinc/55/41/57/1075554157.db2.gz HTSSQVWKKODJTB-CJNGLKHVSA-N -1 1 413.503 1.998 20 30 HDEDMM C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CN3CCN(C)CC3)cc2[n-]c1=S ZINC000730228627 1076485634 /nfs/dbraw/zinc/48/56/34/1076485634.db2.gz VBZYAIQCCAWUKH-CQSZACIVSA-N -1 1 401.536 1.237 20 30 HDEDMM COc1cc(C(C)=NNc2nc3[nH][n-]cc-3c(=O)n2)ccc1S(=O)(=O)C(F)F ZINC000731157947 1076738873 /nfs/dbraw/zinc/73/88/73/1076738873.db2.gz VDECHFWIGVMHNK-UHFFFAOYSA-N -1 1 412.378 1.273 20 30 HDEDMM C[C@H](O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)NCC#N)cc2)cc1 ZINC000731233863 1076761647 /nfs/dbraw/zinc/76/16/47/1076761647.db2.gz RRIFJHQSDPHWOX-ZDUSSCGKSA-N -1 1 417.443 1.337 20 30 HDEDMM CCS(=O)(=O)[N-]c1ccccc1C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C ZINC000461743081 1075396085 /nfs/dbraw/zinc/39/60/85/1075396085.db2.gz QIRHHWNNTJBPOJ-UHFFFAOYSA-N -1 1 410.459 2.461 20 30 HDEDMM C[C@H](C#N)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000731884302 1075554130 /nfs/dbraw/zinc/55/41/30/1075554130.db2.gz HTSSQVWKKODJTB-CZUORRHYSA-N -1 1 413.503 1.998 20 30 HDEDMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OCC(=O)NCC#N)cc2)cc1 ZINC000731234915 1076762030 /nfs/dbraw/zinc/76/20/30/1076762030.db2.gz SWCJJCZNBKCJDI-UHFFFAOYSA-N -1 1 417.443 1.683 20 30 HDEDMM