smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000016694384 204598749 /nfs/dbraw/zinc/59/87/49/204598749.db2.gz QCDSWJFNCYSVGK-YBEGLDIGSA-N 0 0 386.205 4.163 10 10 GICERN Cc1nc(NCCc2ccccc2)sc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000071326515 205282175 /nfs/dbraw/zinc/28/21/75/205282175.db2.gz FXDLIJLYNQILNU-UHFFFAOYSA-N 0 0 394.544 4.102 10 10 GICERN O=C(C(=O)c1ccc(Br)s1)c1ccc(Br)s1 ZINC000013671727 205890099 /nfs/dbraw/zinc/89/00/99/205890099.db2.gz LKRFGEDFCXTMMZ-UHFFFAOYSA-N 0 0 380.082 4.400 10 10 GICERN COc1ccc(CCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1OC ZINC000002699405 203956487 /nfs/dbraw/zinc/95/64/87/203956487.db2.gz UJKDKBHABYLPRW-AQTBWJFISA-N 0 0 385.510 4.148 10 10 GICERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc3ccccc31)N2 ZINC000004456012 204045821 /nfs/dbraw/zinc/04/58/21/204045821.db2.gz SIZWDJIHABLBSP-LQBOVUBWSA-N 0 0 376.481 4.314 10 10 GICERN Cc1cc(/C=C2/C(=N)N3C(C)=CSC3=NC2=O)c(C)n1-c1ccccc1F ZINC000103563344 205646439 /nfs/dbraw/zinc/64/64/39/205646439.db2.gz GOYFBRRFQZPJQE-PRZRADHTSA-N 0 0 380.448 4.400 10 10 GICERN CC1=CSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)cc3)C(=N)N12 ZINC000102469358 206220100 /nfs/dbraw/zinc/22/01/00/206220100.db2.gz DBLFWTYEYNBRLC-FZVWOUGZSA-N 0 0 395.465 4.134 10 10 GICERN Cc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000033663882 570393384 /nfs/dbraw/zinc/39/33/84/570393384.db2.gz SQZPWYVLIDVXRC-KUOUREISSA-N 0 0 391.500 4.467 10 10 GICERN CCOc1ccc(N2C(=O)/C(=C\c3nc4ccccc4[nH]3)SC2=S)cc1 ZINC000004470153 204045532 /nfs/dbraw/zinc/04/55/32/204045532.db2.gz YTEVDGLBPXBAMI-LFIBNONCSA-N 0 0 381.482 4.367 10 10 GICERN CN(C)c1ccc([C@@H](NC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005328705 204125935 /nfs/dbraw/zinc/12/59/35/204125935.db2.gz YIOYYTHWFWTDMM-OAQYLSRUSA-N 0 0 375.428 4.180 10 10 GICERN CCCN1c2ccccc2/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)C1=O ZINC000033778495 204967942 /nfs/dbraw/zinc/96/79/42/204967942.db2.gz LSPWWMCSLIMHMK-ISLYRVAYSA-N 0 0 394.521 4.215 10 10 GICERN CC1=CC2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Cl)c3)C(=N)N2O1 ZINC000041078324 206195896 /nfs/dbraw/zinc/19/58/96/206195896.db2.gz MWMVRLMNDJXHPO-RCOXNWNUSA-N 0 0 393.830 4.369 10 10 GICERN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)c2C)cc1 ZINC000103604764 570887631 /nfs/dbraw/zinc/88/76/31/570887631.db2.gz WPEDMKPDUDWRFP-KUOUREISSA-N 0 0 392.484 4.270 10 10 GICERN CN(C)c1ccc([C@H](NC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005328636 204125665 /nfs/dbraw/zinc/12/56/65/204125665.db2.gz YIOYYTHWFWTDMM-NRFANRHFSA-N 0 0 375.428 4.180 10 10 GICERN O=C1C(=Cc2ccc(F)cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000005377539 204129107 /nfs/dbraw/zinc/12/91/07/204129107.db2.gz WJPMMXQTUIRZQQ-UHFFFAOYSA-N 0 0 386.382 4.409 10 10 GICERN O=C1N=C(Nc2cccc(O)c2)SC1=Cc1cccc(Br)c1 ZINC000005590477 204141357 /nfs/dbraw/zinc/14/13/57/204141357.db2.gz AMCWMYPUPYFOHR-ZSOIEALJSA-N 0 0 375.247 4.237 10 10 GICERN COc1ccccc1NC[C@@H](O)COc1ccc(OCc2ccccc2)cc1 ZINC000028120560 206027774 /nfs/dbraw/zinc/02/77/74/206027774.db2.gz HGEUJCSOBFHKQD-LJQANCHMSA-N 0 0 379.456 4.126 10 10 GICERN CC1=CC2=NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C(=N)N2O1 ZINC000041078321 206195874 /nfs/dbraw/zinc/19/58/74/206195874.db2.gz IEYDYQUMIQYQPA-DJCXZETLSA-N 0 0 393.830 4.369 10 10 GICERN Cc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000033365784 570998130 /nfs/dbraw/zinc/99/81/30/570998130.db2.gz HOZBOKULBIBXQK-FNYLDBEHSA-N 0 0 399.479 4.496 10 10 GICERN CN1C(=O)/C(=C/c2ccc(C(=O)N3CCCc4ccccc43)cc2)SC1=S ZINC000008375313 204274638 /nfs/dbraw/zinc/27/46/38/204274638.db2.gz QEEXLEPVGZUDTL-AQTBWJFISA-N 0 0 394.521 4.111 10 10 GICERN CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C ZINC000040411999 205064912 /nfs/dbraw/zinc/06/49/12/205064912.db2.gz VOSCXHURCBXFON-UHFFFAOYSA-N 0 0 383.513 4.435 10 10 GICERN CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cccc(F)c3)SC2=S)c1 ZINC000040867660 205074525 /nfs/dbraw/zinc/07/45/25/205074525.db2.gz BMXARKCNJZSOSS-YBEGLDIGSA-N 0 0 387.457 4.408 10 10 GICERN N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC=C(c3ccccc3Cl)N21 ZINC000041083626 206195021 /nfs/dbraw/zinc/19/50/21/206195021.db2.gz KUYYWROJJYRWPA-PBGDOYKQSA-N 0 0 381.844 4.350 10 10 GICERN CN1C(=O)/C(=C/c2c(-c3ccccc3)nc3sc(C4CC4)nn23)SC1=S ZINC000041074256 206195708 /nfs/dbraw/zinc/19/57/08/206195708.db2.gz FFOSMBKTMLAGQE-LCYFTJDESA-N 0 0 398.538 4.166 10 10 GICERN CCCCNC(=O)CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000026779759 570437638 /nfs/dbraw/zinc/43/76/38/570437638.db2.gz JCTYXSHZJVIOFL-BMRADRMJSA-N 0 0 390.574 4.365 10 10 GICERN COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)c2C)c1 ZINC000103604799 570887722 /nfs/dbraw/zinc/88/77/22/570887722.db2.gz VNPAOKJSQCEZRS-COWRMMGYSA-N 0 0 392.484 4.270 10 10 GICERN Cc1cc(/C=C2/C(=N)N3C(C)=CSC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000103563384 203783736 /nfs/dbraw/zinc/78/37/36/203783736.db2.gz WGMTWAXGNPWAAP-KUOUREISSA-N 0 0 376.485 4.320 10 10 GICERN Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(F)c1 ZINC000059137335 205178839 /nfs/dbraw/zinc/17/88/39/205178839.db2.gz WFOIIIYLDMOAHZ-RGVLZGJSSA-N 0 0 389.455 4.004 10 10 GICERN O=S(=O)(Nc1ccc(O)c(Br)c1)c1cccc2ccccc21 ZINC000039987023 206192959 /nfs/dbraw/zinc/19/29/59/206192959.db2.gz RLGZAEZIEQOMAM-UHFFFAOYSA-N 0 0 378.247 4.109 10 10 GICERN N=C1/C(=C/c2ccc(Cl)cc2Cl)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000005649176 209124820 /nfs/dbraw/zinc/12/48/20/209124820.db2.gz ZZVCMOMWNNFLFK-KDYIHULFSA-N 0 0 393.177 4.175 10 10 GICERN COc1ccc(C2=C/C(=C\c3cccc(Br)c3)C(=O)O2)cc1OC ZINC000020258924 207185784 /nfs/dbraw/zinc/18/57/84/207185784.db2.gz DPEXOSZJKKSUSM-RIYZIHGNSA-N 0 0 387.229 4.448 10 10 GICERN COCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccco2)ccc1OC ZINC000035678224 207499315 /nfs/dbraw/zinc/49/93/15/207499315.db2.gz IBIFDRYOVAAJIB-RGEXLXHISA-N 0 0 388.423 4.269 10 10 GICERN COc1ccccc1C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1 ZINC000095932793 208239971 /nfs/dbraw/zinc/23/99/71/208239971.db2.gz ZCEIJVSIZUSJFI-UYRXBGFRSA-N 0 0 398.418 4.258 10 10 GICERN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1cccc(Br)c1 ZINC000102813032 208411075 /nfs/dbraw/zinc/41/10/75/208411075.db2.gz NMWBYOMOZKPTKX-MHWRWJLKSA-N 0 0 392.293 4.168 10 10 GICERN CC1=NN2C(=NC(=O)/C(=C\c3ccc(SCc4ccccc4)o3)C2=N)S1 ZINC000041108169 209096094 /nfs/dbraw/zinc/09/60/94/209096094.db2.gz YFZYUFLNTPSUHR-RBCZPYDQSA-N 0 0 382.470 4.211 10 10 GICERN Cc1ccccc1C(=O)NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000006217976 206644784 /nfs/dbraw/zinc/64/47/84/206644784.db2.gz OEHATKOQQGDVNA-DNZSEPECSA-N 0 0 380.494 4.097 10 10 GICERN CC1=CC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=N)N2O1 ZINC000041078288 209094643 /nfs/dbraw/zinc/09/46/43/209094643.db2.gz KFIUVBISBFLBCM-WJNHLLBISA-N 0 0 398.216 4.159 10 10 GICERN C[C@H]1C[NH+](Cc2c3onc(Cc4ccc(Cl)cc4)c3ccc2[O-])C[C@H](C)O1 ZINC000094993368 208151265 /nfs/dbraw/zinc/15/12/65/208151265.db2.gz VNEASBADCUCSPH-KBPBESRZSA-N 0 0 386.879 4.387 10 10 GICERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc3ccccc31)N2 ZINC000004456013 570375671 /nfs/dbraw/zinc/37/56/71/570375671.db2.gz SIZWDJIHABLBSP-JLMWRMLUSA-N 0 0 376.481 4.314 10 10 GICERN Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(N[C@H]2C=C[C@@H](CO)C2)n1 ZINC000034306882 207466687 /nfs/dbraw/zinc/46/66/87/207466687.db2.gz KZQMZONKDSNMSL-XYHPPXNGSA-N 0 0 379.251 4.130 10 10 in-vitro GICERN Cc1c2cc(C)cc(Cl)c2oc1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000012435536 206898870 /nfs/dbraw/zinc/89/88/70/206898870.db2.gz RBEJUSSMGKEFGB-UHFFFAOYSA-N 0 0 398.890 4.470 10 10 GICERN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=N)S1 ZINC000041083185 209094770 /nfs/dbraw/zinc/09/47/70/209094770.db2.gz VWBVPNMWLGBUNA-ACXWOISZSA-N 0 0 397.891 4.406 10 10 GICERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc3ccccc31)N2 ZINC000001085771 206350780 /nfs/dbraw/zinc/35/07/80/206350780.db2.gz SIZWDJIHABLBSP-KPLVRAHFSA-N 0 0 376.481 4.314 10 10 GICERN CCc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OC)C2=O)cc1 ZINC000028644995 207346447 /nfs/dbraw/zinc/34/64/47/207346447.db2.gz YGUGWXLWFQCVPF-SSZFMOIBSA-N 0 0 377.531 4.184 10 10 GICERN Cn1nc(C(=O)c2ccccc2NCc2ccc3c[nH]nc3c2)c2ccccc21 ZINC000040877835 207723838 /nfs/dbraw/zinc/72/38/38/207723838.db2.gz HYYGSSGOWQCUKF-UHFFFAOYSA-N 0 0 381.439 4.293 10 10 GICERN C[C@@H]1C[NH+](Cc2c3onc(Cc4ccc(Cl)cc4)c3ccc2[O-])C[C@@H](C)O1 ZINC000094993369 208150686 /nfs/dbraw/zinc/15/06/86/208150686.db2.gz VNEASBADCUCSPH-ZIAGYGMSSA-N 0 0 386.879 4.387 10 10 GICERN CCN1C(=O)/C(=C\c2ccc(OCc3cccc(OC)c3)cc2)SC1=S ZINC000096438150 208315763 /nfs/dbraw/zinc/31/57/63/208315763.db2.gz VWFFNNRPTZWOIR-LDADJPATSA-N 0 0 385.510 4.495 10 10 GICERN COC(=O)c1cccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2O)c1 ZINC000027644782 570542575 /nfs/dbraw/zinc/54/25/75/570542575.db2.gz TYOWEIPLPUPQIN-FQEVSTJZSA-N 0 0 385.423 4.324 10 10 GICERN Cc1ccccc1Cn1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)c2ccccc21 ZINC000033458010 206256839 /nfs/dbraw/zinc/25/68/39/206256839.db2.gz XSIXUFYZBKUGOC-ONBPWHQPSA-N 0 0 399.479 4.247 10 10 GICERN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCc1ccccc1F ZINC000001061934 206347126 /nfs/dbraw/zinc/34/71/26/206347126.db2.gz NOOGINDOZXJFSG-YVLHZVERSA-N 0 0 389.473 4.244 10 10 GICERN CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1[N+](=O)[O-] ZINC000096193266 208283734 /nfs/dbraw/zinc/28/37/34/208283734.db2.gz WLPOQFPMPUMDGB-AQTBWJFISA-N 0 0 378.432 4.247 10 10 GICERN O=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1O ZINC000006889568 206690964 /nfs/dbraw/zinc/69/09/64/206690964.db2.gz GSZXMHJJIRCGOK-IBGZPJMESA-N 0 0 377.831 4.432 10 10 GICERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000015008628 207039754 /nfs/dbraw/zinc/03/97/54/207039754.db2.gz WISYTIMGRJFFAQ-RGEXLXHISA-N 0 0 390.443 4.391 10 10 GICERN CCN(CC)c1ccc(CN(C)C(=O)Cc2coc(-c3ccccc3)n2)cc1 ZINC000032841788 207413450 /nfs/dbraw/zinc/41/34/50/207413450.db2.gz SFWRLHQTZDGCTF-UHFFFAOYSA-N 0 0 377.488 4.389 10 10 GICERN O=c1cc(OCc2ccccc2)cc2oc(-c3ccc(O)c(O)c3)cc(O)c1-2 ZINC000077272836 208037576 /nfs/dbraw/zinc/03/75/76/208037576.db2.gz NGOIESQGCUSOSC-UHFFFAOYSA-N 0 0 376.364 4.156 10 10 in-vitro GICERN N=C1/C(=C/c2ccc(Cl)cc2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000041108427 212042674 /nfs/dbraw/zinc/04/26/74/212042674.db2.gz ZHYJBMRHTFQFQL-SBPWCSLQSA-N 0 0 386.889 4.263 10 10 GICERN CCN1C(=O)/C(=C\c2cccc(OCc3cccc(OC)c3)c2)SC1=S ZINC000096438152 211341531 /nfs/dbraw/zinc/34/15/31/211341531.db2.gz IRDHTSCUOAWFCY-LDADJPATSA-N 0 0 385.510 4.495 10 10 GICERN O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1ccccc1Cl ZINC000020289423 210326627 /nfs/dbraw/zinc/32/66/27/210326627.db2.gz PRNIXOBNBVXNBO-XMHGGMMESA-N 0 0 397.931 4.128 10 10 GICERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc31)N2 ZINC000004456011 570375696 /nfs/dbraw/zinc/37/56/96/570375696.db2.gz SIZWDJIHABLBSP-LRXVAGHRSA-N 0 0 376.481 4.314 10 10 GICERN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000005019956 209559061 /nfs/dbraw/zinc/55/90/61/209559061.db2.gz PKHXALRETZTVSR-QURGRASLSA-N 0 0 394.343 4.399 10 10 GICERN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(F)cc1 ZINC000028464696 211891894 /nfs/dbraw/zinc/89/18/94/211891894.db2.gz OLWZPHZONPZLNG-GUSDSWBTSA-N 0 0 398.484 4.222 10 10 GICERN COc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)cc(OC)c1OC ZINC000103365828 211429303 /nfs/dbraw/zinc/42/93/03/211429303.db2.gz BUIXLMUPYOKTDC-LZYBPNLTSA-N 0 0 386.835 4.172 10 10 GICERN C[C@@H]1C[N@@H+](Cc2c3onc(Cc4ccc(Cl)cc4)c3ccc2[O-])C[C@H](C)O1 ZINC000094993367 211216899 /nfs/dbraw/zinc/21/68/99/211216899.db2.gz VNEASBADCUCSPH-OKILXGFUSA-N 0 0 386.879 4.387 10 10 GICERN Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1C ZINC000005746947 212067360 /nfs/dbraw/zinc/06/73/60/212067360.db2.gz QJTRXEYOFIYJDQ-GZTJUZNOSA-N 0 0 382.510 4.143 10 10 GICERN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)OC1CCCCC1 ZINC000001228453 209316814 /nfs/dbraw/zinc/31/68/14/209316814.db2.gz LBNCZOSUYNPDQG-DTQAZKPQSA-N 0 0 375.515 4.154 10 10 GICERN CCCCC1=NN2C(=NC(=O)/C(=C\c3cccn3-c3cccc(F)c3)C2=N)S1 ZINC000013280958 570894664 /nfs/dbraw/zinc/89/46/64/570894664.db2.gz VJUDQOCHTKUYHQ-DXGGMCDASA-N 0 0 395.463 4.426 10 10 GICERN O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1Cc1ccco1 ZINC000028964072 209181326 /nfs/dbraw/zinc/18/13/26/209181326.db2.gz QNMPVQAFNHWEQE-QPEQYQDCSA-N 0 0 396.287 4.149 10 10 GICERN CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)C(C(=O)OC)=C1C ZINC000059283443 210925094 /nfs/dbraw/zinc/92/50/94/210925094.db2.gz IOAATRBNGTWDJB-DEDYPNTBSA-N 0 0 378.472 4.095 10 10 GICERN N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000041076732 212041231 /nfs/dbraw/zinc/04/12/31/212041231.db2.gz DVFMBVOEMJBIIZ-YMGOLSLPSA-N 0 0 388.408 4.207 10 10 GICERN N=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N=C2SC=CN21 ZINC000041074308 212040749 /nfs/dbraw/zinc/04/07/49/212040749.db2.gz OYFHXWQVWRANJA-YEZNUIPASA-N 0 0 397.463 4.316 10 10 GICERN COC(=O)c1ccc([C@H]2Nc3c(OC)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000005738345 570454176 /nfs/dbraw/zinc/45/41/76/570454176.db2.gz WTGRLGCHWTUYKT-JTDSTZFVSA-N 0 0 380.400 4.217 10 10 GICERN COC(=O)c1ccccc1N[C@H](c1ccccn1)c1ccc2cccnc2c1O ZINC000002041795 209230097 /nfs/dbraw/zinc/23/00/97/209230097.db2.gz IQOLIHFRRWCPED-NRFANRHFSA-N 0 0 385.423 4.324 10 10 GICERN COC(=O)/C=C/c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000057140014 212060649 /nfs/dbraw/zinc/06/06/49/212060649.db2.gz KFBUYUQEZZWDGV-YCRREMRBSA-N 0 0 399.422 4.001 10 10 GICERN CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N(C)C ZINC000033442713 210648114 /nfs/dbraw/zinc/64/81/14/210648114.db2.gz YQSDVQWHPZSBOP-LICLKQGHSA-N 0 0 398.850 4.429 10 10 GICERN COc1ccc([C@H]2Nc3c(OC)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000005738795 570454049 /nfs/dbraw/zinc/45/40/49/570454049.db2.gz BKVJDXRLWJAQRT-BIENJYKASA-N 0 0 397.387 4.347 10 10 GICERN CCOc1cccc(CN(Cc2cccnc2)Cc2ccccc2OC)c1O ZINC000055569038 570697110 /nfs/dbraw/zinc/69/71/10/570697110.db2.gz OGBUPTXXEIGBQI-UHFFFAOYSA-N 0 0 378.472 4.397 10 10 GICERN CC(C)c1ccc(/C=C2/C(=N)N3N=C(N4CCC(C)CC4)SC3=NC2=O)cc1 ZINC000041084660 212043610 /nfs/dbraw/zinc/04/36/10/212043610.db2.gz FGHFSARICHERHV-SABKFZPKSA-N 0 0 395.532 4.119 10 10 GICERN COC(=O)/C=C/c1ccc(N2CCC(c3ccccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000005393965 209592133 /nfs/dbraw/zinc/59/21/33/209592133.db2.gz CPHPNKHJYVHEDA-CSKARUKUSA-N 0 0 396.443 4.174 10 10 GICERN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccc(C)cc1 ZINC000002797425 209386912 /nfs/dbraw/zinc/38/69/12/209386912.db2.gz RRCZREPQDQDYFO-WOJGMQOQSA-N 0 0 385.510 4.462 10 10 GICERN CCOc1ccc(-n2cccc2/C=C2/C(=N)N3C(C)=CSC3=NC2=O)cc1 ZINC000102446408 212071817 /nfs/dbraw/zinc/07/18/17/212071817.db2.gz PKHWVSSUSXTLSZ-WAHGPNOUSA-N 0 0 378.457 4.043 10 10 GICERN Cc1cccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(Cl)cc4)C3=N)S2)c1 ZINC000041076691 212041273 /nfs/dbraw/zinc/04/12/73/212041273.db2.gz AVTFUNBXGYZTSF-ACXWOISZSA-N 0 0 380.860 4.316 10 10 GICERN CC(=O)c1cccc(NC(=S)NCc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000098181332 211379971 /nfs/dbraw/zinc/37/99/71/211379971.db2.gz IQIWTHUHWWFKLS-UHFFFAOYSA-N 0 0 387.814 4.443 10 10 GICERN COc1cc(/C=C2/SC(=S)N(CCCc3ccccc3)C2=O)ccc1O ZINC000033740792 221794964 /nfs/dbraw/zinc/79/49/64/221794964.db2.gz PZQYGJMSAJFZDR-QGOAFFKASA-N 0 0 385.510 4.235 10 10 GICERN CCOC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S ZINC000040885002 221933836 /nfs/dbraw/zinc/93/38/36/221933836.db2.gz BISXRUJDTJRRAX-WQLSENKSSA-N 0 0 390.313 4.148 10 10 GICERN CC(NCC(C)C)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100085133 222456102 /nfs/dbraw/zinc/45/61/02/222456102.db2.gz HEUVFZNZPAUBBA-RAXLEYEMSA-N 0 0 382.411 4.081 10 10 GICERN COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1O ZINC000001071249 212214343 /nfs/dbraw/zinc/21/43/43/212214343.db2.gz WRHBZNKYFURQEE-NTUHNPAUSA-N 0 0 381.862 4.049 10 10 GICERN CSC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C2=N)S1 ZINC000033738656 212111794 /nfs/dbraw/zinc/11/17/94/212111794.db2.gz KSSBYUIITDONKU-YERBQUFUSA-N 0 0 395.513 4.034 10 10 GICERN Cc1ccc(-n2cccc2/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 ZINC000013281049 221263686 /nfs/dbraw/zinc/26/36/86/221263686.db2.gz LFLAWWCWAWCTAM-XGMUFTHNSA-N 0 0 377.473 4.061 10 10 GICERN CCCC(=O)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000096193347 222396605 /nfs/dbraw/zinc/39/66/05/222396605.db2.gz RAZRPGAZLWJYSB-AQTBWJFISA-N 0 0 378.428 4.207 10 10 GICERN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(I)c1 ZINC000104968877 222505055 /nfs/dbraw/zinc/50/50/55/222505055.db2.gz SGHHUOCCJOKABT-LFIBNONCSA-N 0 0 388.208 4.097 10 10 GICERN O=C1C(=CNC2CCCCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000103629636 570296210 /nfs/dbraw/zinc/29/62/10/570296210.db2.gz PKOMKYSBEHNEGW-ZRDIBKRKSA-N 0 0 394.422 4.367 10 10 GICERN Cc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)c1 ZINC000001236251 212232534 /nfs/dbraw/zinc/23/25/34/212232534.db2.gz XHZCKABQIPCHIE-LGMDPLHJSA-N 0 0 382.510 4.225 10 10 GICERN CC(=O)Nc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 ZINC000005197146 212145719 /nfs/dbraw/zinc/14/57/19/212145719.db2.gz IMANUGYLVPZIIU-JWGURIENSA-N 0 0 396.450 4.392 10 10 GICERN COc1ccc(N(C)CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1 ZINC000003067920 570327647 /nfs/dbraw/zinc/32/76/47/570327647.db2.gz WBGAQAQUGSJFTH-BOPFTXTBSA-N 0 0 388.876 4.479 10 10 GICERN COC(=O)/C=C\c1ccc(N2CCC(c3ccccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000033378681 221791530 /nfs/dbraw/zinc/79/15/30/221791530.db2.gz CPHPNKHJYVHEDA-NTMALXAHSA-N 0 0 396.443 4.174 10 10 GICERN COC(=O)c1cccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2O)c1 ZINC000027644791 570542681 /nfs/dbraw/zinc/54/26/81/570542681.db2.gz TYOWEIPLPUPQIN-HXUWFJFHSA-N 0 0 385.423 4.324 10 10 GICERN N=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC=NN21 ZINC000033458352 212111856 /nfs/dbraw/zinc/11/18/56/212111856.db2.gz MKKBXRHHMNSWTJ-UZIRPGAUSA-N 0 0 388.861 4.333 10 10 GICERN O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)OC1CCCCC1 ZINC000040884738 221932770 /nfs/dbraw/zinc/93/27/70/221932770.db2.gz UVBDCVJQAMHGDJ-GDNBJRDFSA-N 0 0 395.933 4.417 10 10 GICERN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccc(Br)o3)C2=N)S1 ZINC000033729055 212111259 /nfs/dbraw/zinc/11/12/59/212111259.db2.gz OSSTYHDTBQVMRT-OIFSZIAVSA-N 0 0 395.282 4.097 10 10 GICERN CC(/C=C1/SC(=S)N(NC(=O)c2ccccc2C)C1=O)=C/c1ccccc1 ZINC000033634043 221795983 /nfs/dbraw/zinc/79/59/83/221795983.db2.gz VCNPRSNVRDYLPB-FGFUYGETSA-N 0 0 394.521 4.488 10 10 GICERN O=C1N=C(N2CCCC2)S/C1=C/c1ccc(OCc2ccccc2F)cc1 ZINC000001071331 212213439 /nfs/dbraw/zinc/21/34/39/212213439.db2.gz XXSHYKRZKBSVCB-CPNJWEJPSA-N 0 0 382.460 4.471 10 10 GICERN C/C(=C(/C)c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000034784465 212161155 /nfs/dbraw/zinc/16/11/55/212161155.db2.gz GNUNBSKLMAOIKU-FMQUCBEESA-N 0 0 378.516 4.310 10 10 GICERN CCOC(=O)Cn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000027836086 212107975 /nfs/dbraw/zinc/10/79/75/212107975.db2.gz SJVKKBZDWMLBRX-MOSHPQCFSA-N 0 0 387.439 4.011 10 10 GICERN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cccn3-c3ccccc3Cl)C2=N)S1 ZINC000013281054 221264260 /nfs/dbraw/zinc/26/42/60/221264260.db2.gz ZSOUKUCCWSFREU-NCLMWPBWSA-N 0 0 397.891 4.406 10 10 GICERN CC1=NN2C(=NC(=O)/C(=C\c3cccn3-c3ccc4ccccc4c3)C2=N)S1 ZINC000013280878 221264304 /nfs/dbraw/zinc/26/43/04/221264304.db2.gz KRHSRLFIZVPPKM-BVJANGARSA-N 0 0 385.452 4.270 10 10 GICERN O=C(Oc1cccc(/C=C2/SC(=S)NC2=O)c1)c1ccc(Cl)cc1 ZINC000059245191 222055418 /nfs/dbraw/zinc/05/54/18/222055418.db2.gz SIBSORUJMQOYGQ-NTEUORMPSA-N 0 0 375.858 4.048 10 10 GICERN