smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(C)c1 ZINC000004359055 181101788 /nfs/dbraw/zinc/10/17/88/181101788.db2.gz BJWJCDLVDFWWGK-UNOMPAQXSA-N -1 3 319.408 4.330 50 10 DICAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccccc1 ZINC000020074724 182185001 /nfs/dbraw/zinc/18/50/01/182185001.db2.gz PELYRGBYZSQILR-PDGQHHTCSA-N -1 3 305.381 4.022 50 10 DICAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000015134007 563407604 /nfs/dbraw/zinc/40/76/04/563407604.db2.gz YBTMJDLMKIJCCC-WJDWOHSUSA-N -1 3 311.772 4.059 50 10 DICAHM CC(C)C(=O)N[C@@H](c1ccco1)c1c([O-])ccc2ccccc21 ZINC000000245299 563447460 /nfs/dbraw/zinc/44/74/60/563447460.db2.gz DWZVHUCCCGSHSA-SFHVURJKSA-N -1 3 309.365 4.000 50 10 DICAHM O=[N+]([O-])c1ccc(Cl)c(NCc2cc(Cl)ccc2[O-])c1 ZINC000037060169 563458050 /nfs/dbraw/zinc/45/80/50/563458050.db2.gz OBWOAHGZZJWJCS-UHFFFAOYSA-N -1 3 313.140 4.219 50 10 DICAHM [O-]c1c([C@@H](Nc2nccs2)c2ccco2)ccc2cccnc21 ZINC000000090445 563528356 /nfs/dbraw/zinc/52/83/56/563528356.db2.gz LPJQAEKOHLINHT-OAHLLOKOSA-N -1 3 323.377 4.191 50 10 DICAHM CCC[C@@H]1N=C(c2ccc(OC)cc2)C[C@H](c2ccccc2[O-])N1 ZINC000004648108 181131372 /nfs/dbraw/zinc/13/13/72/181131372.db2.gz UUOZRNLRVQKZFI-UYAOXDASSA-N -1 3 324.424 4.051 50 10 DICAHM [O-]c1ccc(Cl)cc1CNc1cccc(Br)c1 ZINC000019941827 182168200 /nfs/dbraw/zinc/16/82/00/182168200.db2.gz NLRXOOKFAXPEAT-UHFFFAOYSA-N -1 3 312.594 4.420 50 10 DICAHM Cc1ccc(F)c(NCc2cc(Br)ccc2[O-])c1 ZINC000044836287 563462552 /nfs/dbraw/zinc/46/25/52/563462552.db2.gz QBIMRZGKPCPIRK-UHFFFAOYSA-N -1 3 310.166 4.214 50 10 DICAHM [O-]c1c(F)cccc1CN(Cc1ccsc1)Cc1ccco1 ZINC000055060836 563471170 /nfs/dbraw/zinc/47/11/70/563471170.db2.gz XINWACPKBJHBHG-UHFFFAOYSA-N -1 3 317.385 4.388 50 10 DICAHM CCc1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000000257163 563582418 /nfs/dbraw/zinc/58/24/18/563582418.db2.gz NCPIGKWVIZATAU-UHFFFAOYSA-N -1 3 306.203 4.329 50 10 DICAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2ccccc2Cl)C1 ZINC000000462804 563617587 /nfs/dbraw/zinc/61/75/87/563617587.db2.gz OZDAJKLNBBLWEG-CYBMUJFWSA-N -1 3 307.180 4.138 50 10 DICAHM Cn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1[O-] ZINC000000819064 563720298 /nfs/dbraw/zinc/72/02/98/563720298.db2.gz DDKNQLXCEDHYBP-UHFFFAOYSA-N -1 3 313.788 4.058 50 10 DICAHM [O-]c1ccc(Cl)cc1CNCc1ccc(F)cc1Cl ZINC000040477048 183074994 /nfs/dbraw/zinc/07/49/94/183074994.db2.gz ITXKCEZQJBWUGA-UHFFFAOYSA-N -1 3 300.160 4.128 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1ccccc1Cl ZINC000044836199 563462230 /nfs/dbraw/zinc/46/22/30/563462230.db2.gz SDPKEUARMWTJQS-UHFFFAOYSA-N -1 3 312.594 4.420 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1cc(F)ccc1F ZINC000044836193 563462235 /nfs/dbraw/zinc/46/22/35/563462235.db2.gz YYZIPXANRSPWCP-UHFFFAOYSA-N -1 3 314.129 4.045 50 10 DICAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(C)c1 ZINC000100040772 563537599 /nfs/dbraw/zinc/53/75/99/563537599.db2.gz BJWJCDLVDFWWGK-XDHOZWIPSA-N -1 3 319.408 4.330 50 10 DICAHM CCCN1C(=O)c2ccccc2N[C@H]1c1cc(Cl)ccc1[O-] ZINC000007886665 1053138951 /nfs/dbraw/zinc/13/89/51/1053138951.db2.gz VLVCUPKXEOQAJL-MRXNPFEDSA-N -1 3 316.788 4.022 50 10 DICAHM [O-]c1ccccc1CN(Cc1cscn1)C1CCCCC1 ZINC000095410474 185357248 /nfs/dbraw/zinc/35/72/48/185357248.db2.gz WKZJOTROYXYEHX-UHFFFAOYSA-N -1 3 302.443 4.184 50 10 DICAHM CCCc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])no1 ZINC000021720103 182285828 /nfs/dbraw/zinc/28/58/28/182285828.db2.gz QSOWIYOSXACDDF-INIZCTEOSA-N -1 3 320.820 4.323 50 10 DICAHM CCCc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])no1 ZINC000021720105 182285976 /nfs/dbraw/zinc/28/59/76/182285976.db2.gz QSOWIYOSXACDDF-MRXNPFEDSA-N -1 3 320.820 4.323 50 10 DICAHM [O-]c1ccc(Cl)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000022023313 182304781 /nfs/dbraw/zinc/30/47/81/182304781.db2.gz XZYIJNAXHLYJLR-INIZCTEOSA-N -1 3 302.805 4.168 50 10 DICAHM CCOc1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000000135845 563571794 /nfs/dbraw/zinc/57/17/94/563571794.db2.gz NUWRLAAZIDRJKU-UHFFFAOYSA-N -1 3 322.202 4.166 50 10 DICAHM CC(=O)N[C@H](c1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000000245367 563233460 /nfs/dbraw/zinc/23/34/60/563233460.db2.gz GIMPCZSTOHFERA-HXUWFJFHSA-N -1 3 305.377 4.079 50 10 DICAHM CCCC(=O)N[C@@H](c1ccco1)c1c([O-])ccc2ccccc21 ZINC000000446489 563255475 /nfs/dbraw/zinc/25/54/75/563255475.db2.gz ZURNWPBNMSUQPF-IBGZPJMESA-N -1 3 309.365 4.144 50 10 DICAHM Cc1ccc(F)cc1NCc1cc(Br)ccc1[O-] ZINC000000732353 563271776 /nfs/dbraw/zinc/27/17/76/563271776.db2.gz NHCAOLXIXWMDTM-UHFFFAOYSA-N -1 3 310.166 4.214 50 10 DICAHM [O-]c1ccc2ccccc2c1[C@@H]1NN=C(c2ccccc2)S1 ZINC000003151174 563323173 /nfs/dbraw/zinc/32/31/73/563323173.db2.gz QIHMPEZAXBQNBF-GOSISDBHSA-N -1 3 306.390 4.242 50 10 DICAHM Cc1c(F)cccc1NCc1cc(Br)ccc1[O-] ZINC000044836301 563462311 /nfs/dbraw/zinc/46/23/11/563462311.db2.gz KEBFOBQTGWNPOE-UHFFFAOYSA-N -1 3 310.166 4.214 50 10 DICAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000100040766 563545152 /nfs/dbraw/zinc/54/51/52/563545152.db2.gz YBTMJDLMKIJCCC-LFIBNONCSA-N -1 3 311.772 4.059 50 10 DICAHM Cc1ccc(C2=N[C@H](C(C)C)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000000224318 563579996 /nfs/dbraw/zinc/57/99/96/563579996.db2.gz DORWSYGQYULPMT-QUCCMNQESA-N -1 3 308.425 4.206 50 10 DICAHM CC[C@H](NCc1cc(C)no1)c1ccc(Cl)c(Cl)c1[O-] ZINC000186175760 568418014 /nfs/dbraw/zinc/41/80/14/568418014.db2.gz JHIDNDMRJWKVRJ-LBPRGKRZSA-N -1 3 315.200 4.236 50 10 DICAHM CCOC(=O)c1ccc(NCc2c([O-])ccc3ccccc32)cc1 ZINC000004820446 181156541 /nfs/dbraw/zinc/15/65/41/181156541.db2.gz QGEVRGJPYAICNS-UHFFFAOYSA-N -1 3 321.376 4.334 50 10 DICAHM Cc1cccc(NC2=NC(=O)C(=Cc3ccc([O-])cc3)S2)c1C ZINC000005090782 181202217 /nfs/dbraw/zinc/20/22/17/181202217.db2.gz NZEWLFQGLAFYJR-MHWRWJLKSA-N -1 3 324.405 4.091 50 10 DICAHM CCN(CC)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)coc21 ZINC000019770800 182144979 /nfs/dbraw/zinc/14/49/79/182144979.db2.gz RNASOVWSZYOPDG-UHFFFAOYSA-N -1 3 323.392 4.007 50 10 biogenic DICAHM [O-]c1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12 ZINC000019790442 182149014 /nfs/dbraw/zinc/14/90/14/182149014.db2.gz GINDUKKWVPOXHU-UHFFFAOYSA-N -1 3 324.811 4.152 50 10 aggregator DICAHM [O-]c1ccc2ncccc2c1[C@@H](Nc1ccccn1)c1ccco1 ZINC000019849933 182157239 /nfs/dbraw/zinc/15/72/39/182157239.db2.gz GCXWELVNGRZMSL-IBGZPJMESA-N -1 3 317.348 4.130 50 10 DICAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=NN1 ZINC000020390548 182213598 /nfs/dbraw/zinc/21/35/98/182213598.db2.gz NIUGSOFGISBGCP-CQSZACIVSA-N -1 3 307.180 4.138 50 10 DICAHM CC(C)c1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])no1 ZINC000021720099 182286234 /nfs/dbraw/zinc/28/62/34/182286234.db2.gz VMXDCAKSONCKEN-HNNXBMFYSA-N -1 3 320.820 4.494 50 10 DICAHM [O-]c1c2cccnc2sc1-c1nc2ccccc2n1C(F)F ZINC000024926869 182395202 /nfs/dbraw/zinc/39/52/02/182395202.db2.gz CIMHTHCLJVXQLD-UHFFFAOYSA-N -1 3 317.320 4.414 50 10 DICAHM CCC(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000048248 563211896 /nfs/dbraw/zinc/21/18/96/563211896.db2.gz NWFAMJZEMZOAKW-HXUWFJFHSA-N -1 3 305.377 4.161 50 10 DICAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccccc1 ZINC000013282658 563380171 /nfs/dbraw/zinc/38/01/71/563380171.db2.gz YXANXHLFZHOLJU-WJDWOHSUSA-N -1 3 311.772 4.059 50 10 DICAHM CCc1cccc(NCc2cc(Br)ccc2[O-])c1 ZINC000044836131 563462175 /nfs/dbraw/zinc/46/21/75/563462175.db2.gz QMDFXBPWDWIVKQ-UHFFFAOYSA-N -1 3 306.203 4.329 50 10 DICAHM CCOc1ccccc1NCc1cc(Br)ccc1[O-] ZINC000044836151 563462345 /nfs/dbraw/zinc/46/23/45/563462345.db2.gz LVRXIAZFYUXWPZ-UHFFFAOYSA-N -1 3 322.202 4.166 50 10 DICAHM Cc1ccc(C2=N[C@H](C(C)C)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000000224319 563579987 /nfs/dbraw/zinc/57/99/87/563579987.db2.gz DORWSYGQYULPMT-ICSRJNTNSA-N -1 3 308.425 4.206 50 10 DICAHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1cccc(C)c1 ZINC000000345047 180763038 /nfs/dbraw/zinc/76/30/38/180763038.db2.gz TZJGAPIKPDJBTB-LDADJPATSA-N -1 3 319.408 4.330 50 10 DICAHM CCc1onc(C)c1[C@H]1CCCN1Cc1cc(Cl)ccc1[O-] ZINC000021720828 182285999 /nfs/dbraw/zinc/28/59/99/182285999.db2.gz GHXKTOQDWIXLIG-CQSZACIVSA-N -1 3 320.820 4.242 50 10 DICAHM Cc1cccc(C)c1NCc1cc(Br)ccc1[O-] ZINC000044836147 183441027 /nfs/dbraw/zinc/44/10/27/183441027.db2.gz GKXLEMOVWCHZQS-UHFFFAOYSA-N -1 3 306.203 4.384 50 10 DICAHM CCC(=O)N[C@H](c1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000000446471 563255551 /nfs/dbraw/zinc/25/55/51/563255551.db2.gz ATMABQGDBVSPLY-OAQYLSRUSA-N -1 3 319.404 4.469 50 10 DICAHM Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2[O-])cc1 ZINC000010633681 563415513 /nfs/dbraw/zinc/41/55/13/563415513.db2.gz ZEUADVZLFLUMGD-UHFFFAOYSA-N -1 3 306.365 4.052 50 10 DICAHM Cc1ccc(NCc2cc(Br)ccc2[O-])c(F)c1 ZINC000044836234 563462411 /nfs/dbraw/zinc/46/24/11/563462411.db2.gz VKRQYCREDWGKSX-UHFFFAOYSA-N -1 3 310.166 4.214 50 10 DICAHM O=c1cc(-c2ccc([O-])c(O)c2)oc2ccc3ccccc3c12 ZINC000000038936 563912704 /nfs/dbraw/zinc/91/27/04/563912704.db2.gz CHJYKPALQWHBFY-UHFFFAOYSA-N -1 3 304.301 4.024 50 10 DICAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1OC21CCCC1 ZINC000006721827 181376489 /nfs/dbraw/zinc/37/64/89/181376489.db2.gz JSDXSVUFKUDBSG-KRWDZBQOSA-N -1 3 320.392 4.206 50 10 DICAHM CC(C)C[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721577 181376927 /nfs/dbraw/zinc/37/69/27/181376927.db2.gz LOWDPXRSLOYASX-FXAWDEMLSA-N -1 3 322.408 4.308 50 10 DICAHM CC(C)c1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])no1 ZINC000021720101 182286721 /nfs/dbraw/zinc/28/67/21/182286721.db2.gz VMXDCAKSONCKEN-OAHLLOKOSA-N -1 3 320.820 4.494 50 10 DICAHM CSc1cccc(NCc2cc(Br)ccc2[O-])c1 ZINC000044836160 183440930 /nfs/dbraw/zinc/44/09/30/183440930.db2.gz MYQSODUELVWOGE-UHFFFAOYSA-N -1 3 324.243 4.489 50 10 DICAHM Cc1cc(C)cc(NCc2cc(Br)ccc2[O-])c1 ZINC000044836127 183441038 /nfs/dbraw/zinc/44/10/38/183441038.db2.gz QPDQRJRZRWSLMK-UHFFFAOYSA-N -1 3 306.203 4.384 50 10 DICAHM CCCC(=O)N[C@H](c1ccco1)c1c([O-])ccc2ccccc21 ZINC000000446490 563255428 /nfs/dbraw/zinc/25/54/28/563255428.db2.gz ZURNWPBNMSUQPF-LJQANCHMSA-N -1 3 309.365 4.144 50 10 DICAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000013590630 563383464 /nfs/dbraw/zinc/38/34/64/563383464.db2.gz PWNCKHSSTFYPTC-WJDWOHSUSA-N -1 3 311.772 4.059 50 10 DICAHM Cc1ccc(C2=N[C@@H](C(C)C)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000000224317 563580066 /nfs/dbraw/zinc/58/00/66/563580066.db2.gz DORWSYGQYULPMT-AZUAARDMSA-N -1 3 308.425 4.206 50 10 DICAHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cccc(C)c1 ZINC000101123091 563654000 /nfs/dbraw/zinc/65/40/00/563654000.db2.gz MNRVTYDLZKNKGM-LDADJPATSA-N -1 3 305.381 4.022 50 10 DICAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1 ZINC000020390544 182213455 /nfs/dbraw/zinc/21/34/55/182213455.db2.gz NIUGSOFGISBGCP-AWEZNQCLSA-N -1 3 307.180 4.138 50 10 DICAHM CN(Cc1ccc2ccccc2n1)Cc1cc(Cl)ccc1[O-] ZINC000065380871 184332050 /nfs/dbraw/zinc/33/20/50/184332050.db2.gz IBZSYKMVCKVSKM-UHFFFAOYSA-N -1 3 312.800 4.226 50 10 DICAHM CC(C)c1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000035511283 563452727 /nfs/dbraw/zinc/45/27/27/563452727.db2.gz JDFKSLLVVPLXOK-HNNXBMFYSA-N -1 3 320.820 4.494 50 10 DICAHM Cc1cc(NCc2cc(Br)ccc2[O-])ccc1F ZINC000044836248 563462195 /nfs/dbraw/zinc/46/21/95/563462195.db2.gz SVVWEVYLKKRXFN-UHFFFAOYSA-N -1 3 310.166 4.214 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1cc(F)cc(F)c1 ZINC000044836196 563462468 /nfs/dbraw/zinc/46/24/68/563462468.db2.gz FRUYGPIZIWHCIJ-UHFFFAOYSA-N -1 3 314.129 4.045 50 10 DICAHM [O-]c1ccc(Cl)cc1CN[C@@H](c1ccccc1)c1ccccn1 ZINC000069813493 563954791 /nfs/dbraw/zinc/95/47/91/563954791.db2.gz JZEFIAYGOODQCD-IBGZPJMESA-N -1 3 324.811 4.320 50 10 DICAHM CC[C@@H](NCc1cc(C)no1)c1ccc(Cl)c(Cl)c1[O-] ZINC000186175780 568418033 /nfs/dbraw/zinc/41/80/33/568418033.db2.gz JHIDNDMRJWKVRJ-GFCCVEGCSA-N -1 3 315.200 4.236 50 10 DICAHM CCC[C@@H]1N=C(c2ccc(OC)cc2)C[C@@H](c2ccccc2[O-])N1 ZINC000004729347 181143939 /nfs/dbraw/zinc/14/39/39/181143939.db2.gz UUOZRNLRVQKZFI-AZUAARDMSA-N -1 3 324.424 4.051 50 10 DICAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccccc1 ZINC000016672061 182057446 /nfs/dbraw/zinc/05/74/46/182057446.db2.gz JSUIZGUMJYDHAP-WJDWOHSUSA-N -1 3 311.772 4.059 50 10 DICAHM [O-]c1ccc2ncccc2c1[C@H](Nc1ccccn1)c1ccco1 ZINC000019849936 182157197 /nfs/dbraw/zinc/15/71/97/182157197.db2.gz GCXWELVNGRZMSL-LJQANCHMSA-N -1 3 317.348 4.130 50 10 DICAHM [O-]c1ccc2ccncc2c1CN(Cc1ccccc1F)C1CC1 ZINC000014200375 563397920 /nfs/dbraw/zinc/39/79/20/563397920.db2.gz LRULBJGCZIDYDW-UHFFFAOYSA-N -1 3 322.383 4.244 50 10 DICAHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1cccc(C)c1 ZINC000101350305 563655356 /nfs/dbraw/zinc/65/53/56/563655356.db2.gz TZJGAPIKPDJBTB-PDGQHHTCSA-N -1 3 319.408 4.330 50 10 DICAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2ccc(Cl)cc2)C1 ZINC000013121748 563929394 /nfs/dbraw/zinc/92/93/94/563929394.db2.gz DPDIWXKPTXOXMN-CYBMUJFWSA-N -1 3 307.180 4.138 50 10 aggregator DICAHM CCCN1C(=O)c2ccccc2N[C@@H]1c1cc(Cl)ccc1[O-] ZINC000007886666 1053138375 /nfs/dbraw/zinc/13/83/75/1053138375.db2.gz VLVCUPKXEOQAJL-INIZCTEOSA-N -1 3 316.788 4.022 50 10 DICAHM CCC(=O)N[C@@H](c1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000000446470 180793657 /nfs/dbraw/zinc/79/36/57/180793657.db2.gz ATMABQGDBVSPLY-NRFANRHFSA-N -1 3 319.404 4.469 50 10 DICAHM CCC[C@H]1N=C(c2ccc(OC)cc2)C[C@@H](c2ccccc2[O-])N1 ZINC000004729346 181143582 /nfs/dbraw/zinc/14/35/82/181143582.db2.gz UUOZRNLRVQKZFI-ICSRJNTNSA-N -1 3 324.424 4.051 50 10 DICAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCC[C@H](C)C1 ZINC000005067483 181199496 /nfs/dbraw/zinc/19/94/96/181199496.db2.gz MTAPFBHZELYDAZ-IVGVGDLQSA-N -1 3 314.389 4.075 50 10 DICAHM CCC(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000048247 563211819 /nfs/dbraw/zinc/21/18/19/563211819.db2.gz NWFAMJZEMZOAKW-FQEVSTJZSA-N -1 3 305.377 4.161 50 10 DICAHM [O-]c1ccc(Br)cc1[C@@H]1Nc2ccccc2S1 ZINC000000137234 563222732 /nfs/dbraw/zinc/22/27/32/563222732.db2.gz IIDFDMWMVQNIJV-CYBMUJFWSA-N -1 3 308.200 4.371 50 10 DICAHM CCCn1c2ccccc2nc1NCc1cc(Cl)ccc1[O-] ZINC000000285496 563235857 /nfs/dbraw/zinc/23/58/57/563235857.db2.gz ATUONQYWVNUKGG-UHFFFAOYSA-N -1 3 315.804 4.417 50 10 DICAHM CCOc1ccc(NCc2cc(Cl)ccc2[O-])c(OCC)c1 ZINC000098212994 563544707 /nfs/dbraw/zinc/54/47/07/563544707.db2.gz ROCAZOIEHPYBRD-UHFFFAOYSA-N -1 3 321.804 4.455 50 10 DICAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000100497312 563551495 /nfs/dbraw/zinc/55/14/95/563551495.db2.gz PWNCKHSSTFYPTC-LFIBNONCSA-N -1 3 311.772 4.059 50 10 DICAHM Cc1oc2ccc([O-])c(CN(C)C)c2c1C(=O)c1ccc(C)cc1 ZINC000005600145 563625009 /nfs/dbraw/zinc/62/50/09/563625009.db2.gz PAYSQLDYVWMTHU-UHFFFAOYSA-N -1 3 323.392 4.048 50 10 DICAHM [O-]c1ccc(Cl)cc1CN[C@H](c1ccccc1)c1ccccn1 ZINC000069813495 563954705 /nfs/dbraw/zinc/95/47/05/563954705.db2.gz JZEFIAYGOODQCD-LJQANCHMSA-N -1 3 324.811 4.320 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1ccc2c(c1)CCC2 ZINC000044836141 563462151 /nfs/dbraw/zinc/46/21/51/563462151.db2.gz GUKAMTNPNSVSFR-UHFFFAOYSA-N -1 3 318.214 4.256 50 10 DICAHM CC(C)C(=O)N[C@H](c1ccco1)c1c([O-])ccc2ccccc21 ZINC000000245304 563447638 /nfs/dbraw/zinc/44/76/38/563447638.db2.gz DWZVHUCCCGSHSA-GOSISDBHSA-N -1 3 309.365 4.000 50 10 DICAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2ccccc2Cl)C1 ZINC000000462805 563617831 /nfs/dbraw/zinc/61/78/31/563617831.db2.gz OZDAJKLNBBLWEG-ZDUSSCGKSA-N -1 3 307.180 4.138 50 10 DICAHM O=c1cc(-c2ccc([O-])c(O)c2)oc2c1ccc1ccccc12 ZINC000000039294 180675609 /nfs/dbraw/zinc/67/56/09/180675609.db2.gz AHSWGZBFVRIGHJ-UHFFFAOYSA-N -1 3 304.301 4.024 50 10 DICAHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccccc1 ZINC000006556662 181354287 /nfs/dbraw/zinc/35/42/87/181354287.db2.gz XHKACDOQQYYBCH-SFQUDFHCSA-N -1 3 305.381 4.022 50 10 DICAHM CC(C)C[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000020070553 182185542 /nfs/dbraw/zinc/18/55/42/182185542.db2.gz LOWDPXRSLOYASX-XLIONFOSSA-N -1 3 322.408 4.308 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1ccc(F)c(F)c1 ZINC000000732339 563271952 /nfs/dbraw/zinc/27/19/52/563271952.db2.gz VCMUWBJPUKMXJN-UHFFFAOYSA-N -1 3 314.129 4.045 50 10 DICAHM CC(C)C(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000011565499 563358279 /nfs/dbraw/zinc/35/82/79/563358279.db2.gz CIIRQRPAVKXIJB-HXUWFJFHSA-N -1 3 319.404 4.407 50 10 DICAHM CSc1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000044836285 563462589 /nfs/dbraw/zinc/46/25/89/563462589.db2.gz CAQZFYPFUQHEDV-UHFFFAOYSA-N -1 3 324.243 4.489 50 10 DICAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2ccc(Cl)cc2)C1 ZINC000013121747 563929287 /nfs/dbraw/zinc/92/92/87/563929287.db2.gz DPDIWXKPTXOXMN-ZDUSSCGKSA-N -1 3 307.180 4.138 50 10 aggregator DICAHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cccc(C)c1 ZINC000004661517 181133478 /nfs/dbraw/zinc/13/34/78/181133478.db2.gz MNRVTYDLZKNKGM-PDGQHHTCSA-N -1 3 305.381 4.022 50 10 DICAHM CCC[C@H]1N=C(c2ccc(OC)cc2)C[C@H](c2ccccc2[O-])N1 ZINC000004729349 181143719 /nfs/dbraw/zinc/14/37/19/181143719.db2.gz UUOZRNLRVQKZFI-QUCCMNQESA-N -1 3 324.424 4.051 50 10 DICAHM Cc1ccc(NC2=NC(=O)C(=Cc3ccc([O-])cc3)S2)cc1C ZINC000004806725 181153626 /nfs/dbraw/zinc/15/36/26/181153626.db2.gz XLYIYJMPCQSSOW-MHWRWJLKSA-N -1 3 324.405 4.091 50 10 DICAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCC(C)CC1 ZINC000005065358 181199691 /nfs/dbraw/zinc/19/96/91/181199691.db2.gz BAOSFPPUPWVOMC-FMQUCBEESA-N -1 3 314.389 4.075 50 10 DICAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(C)c1 ZINC000005333825 181230803 /nfs/dbraw/zinc/23/08/03/181230803.db2.gz IBPBGQXTLXGLTP-PDGQHHTCSA-N -1 3 305.381 4.022 50 10 DICAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(F)cc1 ZINC000006556867 181354051 /nfs/dbraw/zinc/35/40/51/181354051.db2.gz VPDXKAKSNFZHIJ-WOJGMQOQSA-N -1 3 323.371 4.161 50 10 DICAHM [O-]c1ccc(Cl)cc1CNc1ccc(Br)cc1 ZINC000019923185 182165137 /nfs/dbraw/zinc/16/51/37/182165137.db2.gz SIMKQPGMSSJVEX-UHFFFAOYSA-N -1 3 312.594 4.420 50 10 DICAHM [O-]c1c([C@@H](Nc2ccccn2)c2ccco2)ccc2cccnc21 ZINC000019898698 182161440 /nfs/dbraw/zinc/16/14/40/182161440.db2.gz HVKVOEPTDGRNGU-GOSISDBHSA-N -1 3 317.348 4.130 50 10 DICAHM C[C@@H](Nc1nc2ccccc2n1C)c1cc(Cl)ccc1[O-] ZINC000000111446 563218720 /nfs/dbraw/zinc/21/87/20/563218720.db2.gz HAUIOALYYGJBOI-SNVBAGLBSA-N -1 3 301.777 4.105 50 10 DICAHM [O-]c1ccc(Br)cc1[C@H]1Nc2ccccc2S1 ZINC000000137237 563222591 /nfs/dbraw/zinc/22/25/91/563222591.db2.gz IIDFDMWMVQNIJV-ZDUSSCGKSA-N -1 3 308.200 4.371 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1cccc(Cl)c1 ZINC000044836203 563462240 /nfs/dbraw/zinc/46/22/40/563462240.db2.gz NVDGCWSRFPMCIQ-UHFFFAOYSA-N -1 3 312.594 4.420 50 10 DICAHM [O-]c1c([C@H](Nc2nccs2)c2ccco2)ccc2cccnc21 ZINC000000090435 563528331 /nfs/dbraw/zinc/52/83/31/563528331.db2.gz LPJQAEKOHLINHT-HNNXBMFYSA-N -1 3 323.377 4.191 50 10 DICAHM CC(C)C[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000020070556 182185233 /nfs/dbraw/zinc/18/52/33/182185233.db2.gz LOWDPXRSLOYASX-YLJYHZDGSA-N -1 3 322.408 4.308 50 10 DICAHM [O-]c1ccc(Cl)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000022023312 182304763 /nfs/dbraw/zinc/30/47/63/182304763.db2.gz XZYIJNAXHLYJLR-MRXNPFEDSA-N -1 3 302.805 4.168 50 10 DICAHM CCn1c2ccccc2nc1NCc1cc(Cl)ccc1[O-] ZINC000000111424 563218800 /nfs/dbraw/zinc/21/88/00/563218800.db2.gz UOPZITBUCPJPRS-UHFFFAOYSA-N -1 3 301.777 4.027 50 10 DICAHM Cc1cc(F)ccc1NCc1cc(Br)ccc1[O-] ZINC000000732344 563271779 /nfs/dbraw/zinc/27/17/79/563271779.db2.gz DTQKZPMSGTZJSR-UHFFFAOYSA-N -1 3 310.166 4.214 50 10 DICAHM [O-]c1ccc(Br)cc1CNc1ccc(Cl)cc1 ZINC000001107072 563277965 /nfs/dbraw/zinc/27/79/65/563277965.db2.gz TVVDYVJXKKDEPK-UHFFFAOYSA-N -1 3 312.594 4.420 50 10 DICAHM [O-]c1ccc2ccccc2c1[C@H]1NN=C(c2ccccc2)S1 ZINC000003151175 563323244 /nfs/dbraw/zinc/32/32/44/563323244.db2.gz QIHMPEZAXBQNBF-SFHVURJKSA-N -1 3 306.390 4.242 50 10 DICAHM CCC(=O)N[C@@H](c1cccs1)c1ccc2ccccc2c1[O-] ZINC000000236478 563447489 /nfs/dbraw/zinc/44/74/89/563447489.db2.gz LQPIYVZPQAGNKI-QGZVFWFLSA-N -1 3 311.406 4.223 50 10 DICAHM [O-]c1c([C@H](Nc2ccccn2)c2ccco2)ccc2cccnc21 ZINC000097939587 563543266 /nfs/dbraw/zinc/54/32/66/563543266.db2.gz HVKVOEPTDGRNGU-SFHVURJKSA-N -1 3 317.348 4.130 50 10 DICAHM Cc1ccc(C2=N[C@@H](C(C)C)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000000224315 180731924 /nfs/dbraw/zinc/73/19/24/180731924.db2.gz DORWSYGQYULPMT-UYAOXDASSA-N -1 3 308.425 4.206 50 10 DICAHM CC(C)C[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721578 181376563 /nfs/dbraw/zinc/37/65/63/181376563.db2.gz LOWDPXRSLOYASX-PXNSSMCTSA-N -1 3 322.408 4.308 50 10 DICAHM CCc1onc(C)c1[C@@H]1CCCN1Cc1cc(Cl)ccc1[O-] ZINC000021720826 182285880 /nfs/dbraw/zinc/28/58/80/182285880.db2.gz GHXKTOQDWIXLIG-AWEZNQCLSA-N -1 3 320.820 4.242 50 10 DICAHM CC(=O)N[C@@H](c1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000000245363 563233407 /nfs/dbraw/zinc/23/34/07/563233407.db2.gz GIMPCZSTOHFERA-FQEVSTJZSA-N -1 3 305.377 4.079 50 10 DICAHM CC(C)C(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000011565498 563357973 /nfs/dbraw/zinc/35/79/73/563357973.db2.gz CIIRQRPAVKXIJB-FQEVSTJZSA-N -1 3 319.404 4.407 50 10 DICAHM CC(C)c1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000035511284 563452541 /nfs/dbraw/zinc/45/25/41/563452541.db2.gz JDFKSLLVVPLXOK-OAHLLOKOSA-N -1 3 320.820 4.494 50 10 DICAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCC[C@@H](C)C1 ZINC000000521610 563664116 /nfs/dbraw/zinc/66/41/16/563664116.db2.gz MTAPFBHZELYDAZ-WMSNYHIESA-N -1 3 314.389 4.075 50 10 DICAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1OC21CCCC1 ZINC000006721828 181376375 /nfs/dbraw/zinc/37/63/75/181376375.db2.gz JSDXSVUFKUDBSG-QGZVFWFLSA-N -1 3 320.392 4.206 50 10 DICAHM Cc1nc([C@@H](C)N(C)Cc2cc(Cl)ccc2[O-])c(C)s1 ZINC000065409831 184339879 /nfs/dbraw/zinc/33/98/79/184339879.db2.gz RXGITICTQBRYCA-SECBINFHSA-N -1 3 310.850 4.312 50 10 DICAHM Cc1nc([C@H](C)N(C)Cc2cc(Cl)ccc2[O-])c(C)s1 ZINC000065409833 184340366 /nfs/dbraw/zinc/34/03/66/184340366.db2.gz RXGITICTQBRYCA-VIFPVBQESA-N -1 3 310.850 4.312 50 10 DICAHM C[C@H](Nc1nc2ccccc2n1C)c1cc(Cl)ccc1[O-] ZINC000000111439 563218485 /nfs/dbraw/zinc/21/84/85/563218485.db2.gz HAUIOALYYGJBOI-JTQLQIEISA-N -1 3 301.777 4.105 50 10 DICAHM Cc1ccc(NCc2cc(Br)ccc2[O-])cc1C ZINC000000339224 563241961 /nfs/dbraw/zinc/24/19/61/563241961.db2.gz YTRXTWUSKNADKA-UHFFFAOYSA-N -1 3 306.203 4.384 50 10 DICAHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1 ZINC000012410901 563369258 /nfs/dbraw/zinc/36/92/58/563369258.db2.gz GCAXRXVOYJISBF-LGMDPLHJSA-N -1 3 323.371 4.324 50 10 DICAHM CCC(=O)N[C@H](c1cccs1)c1ccc2ccccc2c1[O-] ZINC000000236476 563447680 /nfs/dbraw/zinc/44/76/80/563447680.db2.gz LQPIYVZPQAGNKI-KRWDZBQOSA-N -1 3 311.406 4.223 50 10 DICAHM