smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000408654358 556035472 /nfs/dbraw/zinc/03/54/72/556035472.db2.gz BKBLGLAGGGQEBN-BHIFYINESA-N 0 0 446.503 3.039 40 10 IGCBRN CN(C)c1ccc([C@H]2NC3=NCN(Cc4ccco4)CN3c3nc4ccccc4n32)cc1 ZINC000013638281 556541954 /nfs/dbraw/zinc/54/19/54/556541954.db2.gz FIRLPZSJMZVNJC-QFIPXVFZSA-N 0 0 427.512 3.439 40 10 IGCBRN Cn1ccnc1[C@@H](O)c1cccc(F)c1N1CCN(Cc2cc(Cl)ccc2O)CC1 ZINC000019291263 556731144 /nfs/dbraw/zinc/73/11/44/556731144.db2.gz AQUSHFIZKXQVED-NRFANRHFSA-N 0 0 430.911 3.322 40 10 IGCBRN O=C1NC(=S)NC(=O)C1=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc21 ZINC000408865944 556873386 /nfs/dbraw/zinc/87/33/86/556873386.db2.gz FJVYAFUACDJCHW-UHFFFAOYSA-N 0 0 433.445 3.241 40 10 IGCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000408880390 556876248 /nfs/dbraw/zinc/87/62/48/556876248.db2.gz JQSBIMAQOISONI-UHFFFAOYSA-N 0 0 434.876 3.371 40 10 IGCBRN CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)NC1=S ZINC000408911486 556888175 /nfs/dbraw/zinc/88/81/75/556888175.db2.gz NMVUSPMGOQQBKY-RIYZIHGNSA-N 0 0 449.301 3.424 40 10 IGCBRN CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)NC1=S ZINC000408917037 556888653 /nfs/dbraw/zinc/88/86/53/556888653.db2.gz LHAQYRNWDXGNGO-XNTDXEJSSA-N 0 0 431.311 3.285 40 10 IGCBRN Cc1nc([C@@H]2CCCCN2Cc2ccc(N3CCOCC3)c(F)c2)ncc1C(=O)N(C)C ZINC000019765688 556910663 /nfs/dbraw/zinc/91/06/63/556910663.db2.gz LPNGASYFMNPELM-QFIPXVFZSA-N 0 0 441.551 3.190 40 10 IGCBRN CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC ZINC000409131758 556963440 /nfs/dbraw/zinc/96/34/40/556963440.db2.gz WUFLUAHMEWCXKH-PDGQHHTCSA-N 0 0 440.477 3.037 40 10 IGCBRN CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000020150602 556991197 /nfs/dbraw/zinc/99/11/97/556991197.db2.gz ZPFBYZXLZPIINH-IMIIHFCZSA-N 0 0 449.551 3.305 40 10 IGCBRN O=C(CN1C(=O)N/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O)Nc1ccccc1F ZINC000409211529 557006173 /nfs/dbraw/zinc/00/61/73/557006173.db2.gz NRGGFWGOMGZXCA-CPNJWEJPSA-N 0 0 440.450 3.487 40 10 IGCBRN CN(CC(=O)NCc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000219695853 557262920 /nfs/dbraw/zinc/26/29/20/557262920.db2.gz BVRFCHRBJWFGEA-UHFFFAOYSA-N 0 0 435.977 3.267 40 10 IGCBRN O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)ccc21 ZINC000223069829 557425612 /nfs/dbraw/zinc/42/56/12/557425612.db2.gz UFKFRUGVWZFHJB-UHFFFAOYSA-N 0 0 425.554 3.064 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 ZINC000223648487 557496893 /nfs/dbraw/zinc/49/68/93/557496893.db2.gz FXHAGQOCUUHBKK-KRWDZBQOSA-N 0 0 433.574 3.012 40 10 IGCBRN C[C@H](NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(N2CCCCC2)cc1 ZINC000223654292 557497755 /nfs/dbraw/zinc/49/77/55/557497755.db2.gz PDWHLJKAMSKQPA-SFHVURJKSA-N 0 0 445.585 3.329 40 10 IGCBRN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1cccc(Br)c1 ZINC000059139627 557816954 /nfs/dbraw/zinc/81/69/54/557816954.db2.gz MNLZQDHSLNPBRU-UHFFFAOYSA-N 0 0 432.343 3.455 40 10 IGCBRN C[C@H]1CCCN(c2ccc(CNC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)cc2)C1 ZINC000260746433 557852287 /nfs/dbraw/zinc/85/22/87/557852287.db2.gz XKJREUHBUVUNMZ-PGRDOPGGSA-N 0 0 429.586 3.172 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(NC(C)=O)cc3)SC2=S)cc1 ZINC000033623225 569259510 /nfs/dbraw/zinc/25/95/10/569259510.db2.gz IWJIJBKHIZAXMF-BOPFTXTBSA-N 0 0 427.507 3.200 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 ZINC000223293870 193963756 /nfs/dbraw/zinc/96/37/56/193963756.db2.gz BBDQEEHKCQUHSH-UHFFFAOYSA-N 0 0 441.956 3.408 40 10 IGCBRN CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013504884 535722451 /nfs/dbraw/zinc/72/24/51/535722451.db2.gz CQJBLWYXTBRFLV-HSZRJFAPSA-N 0 0 436.560 3.402 40 10 IGCBRN O=C1C(=O)C(CCCO)(CCCO)CCCCCCCCC1(CCCO)CCCO ZINC000005566822 556059336 /nfs/dbraw/zinc/05/93/36/556059336.db2.gz XMCUDPYSSHXCGU-UHFFFAOYSA-N 0 0 428.610 3.322 40 10 IGCBRN CN1CCN(C(=O)CCN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1 ZINC000019618531 556831644 /nfs/dbraw/zinc/83/16/44/556831644.db2.gz BVQFVWILTMYLKY-PTNGSMBKSA-N 0 0 444.409 3.359 40 10 IGCBRN CCN1C(=O)/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C(C(=O)OC)=C1C ZINC000408773630 556848146 /nfs/dbraw/zinc/84/81/46/556848146.db2.gz WBMJNIKEESOFCX-STZFKDTASA-N 0 0 434.492 3.074 40 10 IGCBRN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)cc(OC)c1O ZINC000408817130 556863845 /nfs/dbraw/zinc/86/38/45/556863845.db2.gz KQYHTOQIDYMJRZ-QGZVFWFLSA-N 0 0 447.285 3.492 40 10 IGCBRN CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)NC1=S ZINC000408910942 556887971 /nfs/dbraw/zinc/88/79/71/556887971.db2.gz MCQLWXXDHBISCS-OQLLNIDSSA-N 0 0 449.301 3.424 40 10 IGCBRN CC(=O)NC1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)S1 ZINC000409080458 556947241 /nfs/dbraw/zinc/94/72/41/556947241.db2.gz DKHQXSZEYIRXHX-MHWRWJLKSA-N 0 0 436.898 3.214 40 10 IGCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(F)cc1 ZINC000409108188 556959580 /nfs/dbraw/zinc/95/95/80/556959580.db2.gz SFASHKCVUCSMJB-UYRXBGFRSA-N 0 0 441.484 3.337 40 10 IGCBRN CCN1C(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C(=O)OC)c2C)C(=O)NC1=S ZINC000409206933 556996437 /nfs/dbraw/zinc/99/64/37/556996437.db2.gz NKUCHYNWHNVLFU-OQLLNIDSSA-N 0 0 445.566 3.206 40 10 IGCBRN CCCCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)cc1 ZINC000005946226 557144853 /nfs/dbraw/zinc/14/48/53/557144853.db2.gz HMANYYUOEDOBGH-UHFFFAOYSA-N 0 0 437.496 3.485 40 10 IGCBRN CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@@H+]4Cc4ccc(C)cc4O)[n-]n3c(=O)c2C1 ZINC000100234002 557252092 /nfs/dbraw/zinc/25/20/92/557252092.db2.gz DBAAMNZUKXKXPK-NRFANRHFSA-N 0 0 449.555 3.471 40 10 IGCBRN CC[C@@H](C(=O)NCc1ccc(N(CC)CC)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000223356469 557461869 /nfs/dbraw/zinc/46/18/69/557461869.db2.gz FAXTZGGALSTRFB-QFIPXVFZSA-N 0 0 447.601 3.402 40 10 IGCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000017099249 557482311 /nfs/dbraw/zinc/48/23/11/557482311.db2.gz UJNBDYXIWWIXMD-UHFFFAOYSA-N 0 0 434.905 3.094 40 10 IGCBRN Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)cc1 ZINC000224755161 557647984 /nfs/dbraw/zinc/64/79/84/557647984.db2.gz GXWQVPUMADPWGG-LJQANCHMSA-N 0 0 429.586 3.168 40 10 IGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225190101 557697822 /nfs/dbraw/zinc/69/78/22/557697822.db2.gz GINSUMVVGYFOLC-UHFFFAOYSA-N 0 0 445.570 3.115 40 10 IGCBRN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000059139681 557816920 /nfs/dbraw/zinc/81/69/20/557816920.db2.gz UQBIFDBNFAAZDK-UHFFFAOYSA-N 0 0 432.889 3.254 40 10 IGCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000059535863 557827491 /nfs/dbraw/zinc/82/74/91/557827491.db2.gz IBMPODLKCVTSFG-UHFFFAOYSA-N 0 0 437.304 3.495 40 10 IGCBRN CCOC(=O)CN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001810123 568788518 /nfs/dbraw/zinc/78/85/18/568788518.db2.gz BHZQXLUUVLAHAP-HNENSFHCSA-N 0 0 438.530 3.368 40 10 IGCBRN Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000102939757 568890680 /nfs/dbraw/zinc/89/06/80/568890680.db2.gz VCMJPHSEACJZFA-GHVJWSGMSA-N 0 0 431.436 3.495 40 10 IGCBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OC(C)C)C2=O)o1 ZINC000033660654 569259584 /nfs/dbraw/zinc/25/95/84/569259584.db2.gz JLDBWCRPZGOTIY-YVLHZVERSA-N 0 0 427.457 3.012 40 10 IGCBRN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000033688068 569259591 /nfs/dbraw/zinc/25/95/91/569259591.db2.gz SMCYPZRELJSVEU-UYRXBGFRSA-N 0 0 437.448 3.368 40 10 IGCBRN COc1cccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000017996054 569283850 /nfs/dbraw/zinc/28/38/50/569283850.db2.gz CNCJVMCKYBVHRF-GIWBLDEGSA-N 0 0 430.460 3.448 40 10 IGCBRN COc1ccc(N2CCN([C@H](c3nnnn3C(C)(C)C)c3ccccc3OC)CC2)cc1 ZINC000013504006 132347690 /nfs/dbraw/zinc/34/76/90/132347690.db2.gz XCSVAHGEDNGRHE-QFIPXVFZSA-N 0 0 436.560 3.357 40 10 IGCBRN COc1cc(Br)c(Br)c(C=C2SC(=S)NC2=O)c1O ZINC000016194668 556589511 /nfs/dbraw/zinc/58/95/11/556589511.db2.gz KHYSZMKBBNJCCY-FARCUNLSSA-N 0 0 425.123 3.415 40 10 IGCBRN COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000408872595 556875259 /nfs/dbraw/zinc/87/52/59/556875259.db2.gz GYDDUZMSGXIDIT-UHFFFAOYSA-N 0 0 437.304 3.495 40 10 IGCBRN Cc1cccc(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Br)c1 ZINC000408876202 556876628 /nfs/dbraw/zinc/87/66/28/556876628.db2.gz NRNAWOAKNRKIHG-UHFFFAOYSA-N 0 0 431.311 3.251 40 10 IGCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1Cc1ccccc1F ZINC000408884630 556877686 /nfs/dbraw/zinc/87/76/86/556877686.db2.gz VCUYMJVXYZKJOG-UHFFFAOYSA-N 0 0 449.301 3.102 40 10 IGCBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OC(C)C ZINC000408904983 556883847 /nfs/dbraw/zinc/88/38/47/556883847.db2.gz RLIJGNRVFHHUFK-UHFFFAOYSA-N 0 0 441.347 3.234 40 10 IGCBRN CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O ZINC000409201998 557001162 /nfs/dbraw/zinc/00/11/62/557001162.db2.gz PYCHUZUXTQBIAP-CYVLTUHYSA-N 0 0 431.558 3.208 40 10 IGCBRN CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(N)=O ZINC000409203715 557002627 /nfs/dbraw/zinc/00/26/27/557002627.db2.gz YLBQOEYJNQMREW-WOJGMQOQSA-N 0 0 444.534 3.364 40 10 IGCBRN O=C(COc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1)N1CCOCC1 ZINC000409243115 557032908 /nfs/dbraw/zinc/03/29/08/557032908.db2.gz VPWGDMJEDLRYGG-RGEXLXHISA-N 0 0 440.546 3.330 40 10 IGCBRN O=C(Cn1cc(C=C2SC(=S)NC2=O)c2ccccc21)Nc1ccc2c(c1)OCO2 ZINC000409349199 557077203 /nfs/dbraw/zinc/07/72/03/557077203.db2.gz VJOVTBGSOZYEAO-CNHKJKLMSA-N 0 0 437.502 3.498 40 10 IGCBRN O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000409360476 557086604 /nfs/dbraw/zinc/08/66/04/557086604.db2.gz PUGDFUJWXJITCD-XRVIQIRUSA-N 0 0 430.419 3.458 40 10 IGCBRN CSc1cccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000220071595 557280251 /nfs/dbraw/zinc/28/02/51/557280251.db2.gz JVFJPIFVUNZFQT-UHFFFAOYSA-N 0 0 447.626 3.481 40 10 IGCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F ZINC000220092529 557280829 /nfs/dbraw/zinc/28/08/29/557280829.db2.gz GKQFUOIEKOLBFI-UHFFFAOYSA-N 0 0 437.512 3.038 40 10 IGCBRN COc1ccc2c(c1)c(/C=C1\SC(=S)N(CCCN3CCOCC3)C1=O)c(C)n2C ZINC000102736844 557306882 /nfs/dbraw/zinc/30/68/82/557306882.db2.gz IAMWEXQZWNBUQN-ZHZULCJRSA-N 0 0 445.610 3.419 40 10 IGCBRN C[C@@H]1CCCN(c2ccc(CNC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)cc2)C1 ZINC000223299690 557457022 /nfs/dbraw/zinc/45/70/22/557457022.db2.gz LYHNLZBIVYEGJX-GOSISDBHSA-N 0 0 447.576 3.140 40 10 IGCBRN CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccccn2)c1C ZINC000223643516 557495999 /nfs/dbraw/zinc/49/59/99/557495999.db2.gz UNSXHPYGDHXYHT-FGZHOGPDSA-N 0 0 435.553 3.420 40 10 IGCBRN CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)ccc21 ZINC000223867173 557522815 /nfs/dbraw/zinc/52/28/15/557522815.db2.gz BDRVHDVDBWYMSH-QGZVFWFLSA-N 0 0 427.570 3.310 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000225486655 557728707 /nfs/dbraw/zinc/72/87/07/557728707.db2.gz DQAVURKQERHMEG-UHFFFAOYSA-N 0 0 445.560 3.143 40 10 IGCBRN CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCOCC5)c4)OCC[C@]13C2 ZINC000257209070 568669482 /nfs/dbraw/zinc/66/94/82/568669482.db2.gz BOVLCVCNHULFQV-HPUHJGTRSA-N 0 0 428.573 3.243 40 10 IGCBRN COc1ccc(N2CCN([C@H](c3nnnn3C[C@@H]3CCCO3)c3ccc(C)cc3)CC2)cc1 ZINC000013504362 132348013 /nfs/dbraw/zinc/34/80/13/132348013.db2.gz KQEBZKZVBLMZFZ-ZEQRLZLVSA-N 0 0 448.571 3.081 40 10 IGCBRN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C ZINC000408531627 555734207 /nfs/dbraw/zinc/73/42/07/555734207.db2.gz KYMXSXLLUIJSKJ-JXAWBTAJSA-N 0 0 448.502 3.335 40 10 IGCBRN c1coc(-c2nc(N3CCN(c4ccc5c(c4)OCCO5)CC3)ncc2-c2cnccn2)c1 ZINC000012089373 556402082 /nfs/dbraw/zinc/40/20/82/556402082.db2.gz SYUBYHWDHAJYOD-UHFFFAOYSA-N 0 0 442.479 3.291 40 10 IGCBRN COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccccc3O)C2=O)cc1 ZINC000101025779 556644348 /nfs/dbraw/zinc/64/43/48/556644348.db2.gz GNMSAOWUQQBDTJ-VSKRKVRLSA-N 0 0 444.443 3.230 40 10 IGCBRN CCCN1C(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)N(c2ccccc2)C1=S ZINC000409018501 556919839 /nfs/dbraw/zinc/91/98/39/556919839.db2.gz WGMCGOVABNNMLM-LFIBNONCSA-N 0 0 426.494 3.363 40 10 IGCBRN O=C1NC(=S)NC(=O)C1=Cc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409079183 556948989 /nfs/dbraw/zinc/94/89/89/556948989.db2.gz KXROUNFPNYFLDC-UHFFFAOYSA-N 0 0 437.355 3.320 40 10 IGCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccccc1F ZINC000409108613 556959969 /nfs/dbraw/zinc/95/99/69/556959969.db2.gz XEERZEZNAXYXQT-UYRXBGFRSA-N 0 0 441.484 3.337 40 10 IGCBRN COCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)SC1=S ZINC000409128540 556966597 /nfs/dbraw/zinc/96/65/97/556966597.db2.gz PIRJQGVYJHPLJA-PDGQHHTCSA-N 0 0 429.567 3.111 40 10 IGCBRN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000409178317 556986961 /nfs/dbraw/zinc/98/69/61/556986961.db2.gz KORZWSYJCWDOHF-ATVHPVEESA-N 0 0 442.518 3.175 40 10 IGCBRN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000409216181 557010951 /nfs/dbraw/zinc/01/09/51/557010951.db2.gz FYQCJYSPHSDUIU-RGVLZGJSSA-N 0 0 447.470 3.468 40 10 IGCBRN CC[C@@H](C)Oc1c(Br)cc(C=C2C(=O)NC(=S)N(CC)C2=O)cc1OC ZINC000409391851 557096545 /nfs/dbraw/zinc/09/65/45/557096545.db2.gz LVLROAPSEPAAAP-CEXMDJMXSA-N 0 0 441.347 3.282 40 10 IGCBRN Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000106693075 557157626 /nfs/dbraw/zinc/15/76/26/557157626.db2.gz YWNUZIRHGBFOFO-MOSHPQCFSA-N 0 0 439.537 3.298 40 10 IGCBRN COc1ccc(N2CCN(C(=O)CN3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1 ZINC000057711545 557258755 /nfs/dbraw/zinc/25/87/55/557258755.db2.gz VGFZTOHDNMRCEQ-UHFFFAOYSA-N 0 0 442.991 3.128 40 10 IGCBRN COc1ccccc1/C=C1\SC(=S)N([C@@H](C)C(=O)N2CCCC[C@@H]2CCO)C1=O ZINC000033583989 557414763 /nfs/dbraw/zinc/41/47/63/557414763.db2.gz 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COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)c1 ZINC000008819201 556219006 /nfs/dbraw/zinc/21/90/06/556219006.db2.gz XGWQWNBVZDDFNF-UVTDQMKNSA-N 0 0 434.568 3.475 40 10 IGCBRN COc1cccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000101064213 556653223 /nfs/dbraw/zinc/65/32/23/556653223.db2.gz CNCJVMCKYBVHRF-FUDKSRODSA-N 0 0 430.460 3.448 40 10 IGCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1Cc1cccc(F)c1 ZINC000408873787 556875845 /nfs/dbraw/zinc/87/58/45/556875845.db2.gz VTPABRBKGVONML-UHFFFAOYSA-N 0 0 449.301 3.102 40 10 IGCBRN C[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000043730408 556980944 /nfs/dbraw/zinc/98/09/44/556980944.db2.gz QNYYPTPWVFQAFE-GWMPIMTBSA-N 0 0 432.592 3.058 40 10 IGCBRN CCCCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(CC)CC)cc3)N2N1 ZINC000588226688 557153490 /nfs/dbraw/zinc/15/34/90/557153490.db2.gz OTTVITXXIDWMJS-QFIPXVFZSA-N 0 0 435.597 3.209 40 10 IGCBRN COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1C(=O)N1CCCCCC1 ZINC000113939483 557379702 /nfs/dbraw/zinc/37/97/02/557379702.db2.gz YFQSPUSOHQPFNM-UHFFFAOYSA-N 0 0 445.585 3.256 40 10 IGCBRN O=C(CCN1C(=O)/C(=C/C=C\c2ccco2)SC1=S)NCCc1ccc(O)cc1 ZINC000033584090 557414758 /nfs/dbraw/zinc/41/47/58/557414758.db2.gz XKXDIAIBJSVNMB-FWJNDEMKSA-N 0 0 428.535 3.492 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 ZINC000224988273 557674683 /nfs/dbraw/zinc/67/46/83/557674683.db2.gz HPECXACLOGRLPA-UHFFFAOYSA-N 0 0 447.601 3.404 40 10 IGCBRN COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1I ZINC000059513097 557826881 /nfs/dbraw/zinc/82/68/81/557826881.db2.gz PDRNIVYTIUAYME-UHFFFAOYSA-N 0 0 428.222 3.444 40 10 IGCBRN C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000260845731 557861804 /nfs/dbraw/zinc/86/18/04/557861804.db2.gz XGSSUILPRWXDAF-MOPGFXCFSA-N 0 0 429.586 3.421 40 10 IGCBRN CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 ZINC000257280264 568702411 /nfs/dbraw/zinc/70/24/11/568702411.db2.gz OKEXUNFXBCVMPI-MRXNPFEDSA-N 0 0 442.516 3.394 40 10 IGCBRN O=C1CCCN1CCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100408684 568791417 /nfs/dbraw/zinc/79/14/17/568791417.db2.gz ILIZFKLSEWAJRA-VAWYXSNFSA-N 0 0 437.447 3.047 40 10 IGCBRN COc1ccccc1/C=C1\SC(=S)N([C@H](C)C(=O)N2CCCC[C@H]2CCO)C1=O ZINC000054360684 568940443 /nfs/dbraw/zinc/94/04/43/568940443.db2.gz KNTRSLZAJPENST-XBNPZXQFSA-N 0 0 434.583 3.048 40 10 IGCBRN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@@H]23)c1 ZINC000253574450 569208756 /nfs/dbraw/zinc/20/87/56/569208756.db2.gz SQCLNFQVIGTGKS-NJYVYQBISA-N 0 0 429.472 3.428 40 10 IGCBRN O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000004088954 569212090 /nfs/dbraw/zinc/21/20/90/569212090.db2.gz AADFPGDAPCFCEB-JQVVWYNYSA-N 0 0 441.509 3.442 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3OC)SC2=S)cc1 ZINC000108149380 569260836 /nfs/dbraw/zinc/26/08/36/569260836.db2.gz HQQFEAWCSHTWKK-MHWRWJLKSA-N 0 0 445.478 3.158 40 10 IGCBRN 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556251105 /nfs/dbraw/zinc/25/11/05/556251105.db2.gz ZSFHGLCBJOSNSC-WQRHYEAKSA-N 0 0 443.550 3.031 40 10 IGCBRN CCOc1ccc2nc(NC(=O)CN3CCN(c4ccc(OC)cc4)CC3)sc2c1 ZINC000037100465 556440339 /nfs/dbraw/zinc/44/03/39/556440339.db2.gz ILCWTGBCCZETEK-UHFFFAOYSA-N 0 0 426.542 3.464 40 10 IGCBRN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccccc4F)o3)CC2)cc1 ZINC000000928238 556754215 /nfs/dbraw/zinc/75/42/15/556754215.db2.gz IQTFJIPQNWCJRL-UHFFFAOYSA-N 0 0 428.489 3.325 40 10 IGCBRN CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(Cc1ccc(N3CCCC3)cc1)C2 ZINC000019707313 556866645 /nfs/dbraw/zinc/86/66/45/556866645.db2.gz YDSPOXRQXJVSGD-HSZRJFAPSA-N 0 0 434.588 3.360 40 10 IGCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408887484 556879370 /nfs/dbraw/zinc/87/93/70/556879370.db2.gz OUFSBHISAPUPGB-UHFFFAOYSA-N 0 0 435.274 3.082 40 10 IGCBRN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)c(OC)c1 ZINC000409062122 556939600 /nfs/dbraw/zinc/93/96/00/556939600.db2.gz OCPJVMYJVHFJHI-YBEGLDIGSA-N 0 0 425.437 3.295 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CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@@H+]4Cc4ccc(C)cc4O)[n-]n3c(=O)c2C1 ZINC000100234005 557251997 /nfs/dbraw/zinc/25/19/97/557251997.db2.gz DBAAMNZUKXKXPK-OAQYLSRUSA-N 0 0 449.555 3.471 40 10 IGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc2c(c1)OCO2 ZINC000223581729 557488676 /nfs/dbraw/zinc/48/86/76/557488676.db2.gz RJIQGYQIOXACRZ-YADHBBJMSA-N 0 0 436.537 3.183 40 10 IGCBRN CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)ccc1OC ZINC000260572673 557492559 /nfs/dbraw/zinc/49/25/59/557492559.db2.gz QAYSWADEDCTLRK-KRWDZBQOSA-N 0 0 445.585 3.160 40 10 IGCBRN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C(/C)NN2CCOCC2)cc1 ZINC000020288725 557519462 /nfs/dbraw/zinc/51/94/62/557519462.db2.gz IRJSDDXODUJNSG-HKWRFOASSA-N 0 0 449.536 3.167 40 10 IGCBRN CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)ccc1OC ZINC000223851382 557520953 /nfs/dbraw/zinc/52/09/53/557520953.db2.gz QAYSWADEDCTLRK-QGZVFWFLSA-N 0 0 445.585 3.160 40 10 IGCBRN C[C@@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccc(N2CCCCC2)cc1 ZINC000225856859 557785993 /nfs/dbraw/zinc/78/59/93/557785993.db2.gz YZEQZVFKMCUUJT-GOSISDBHSA-N 0 0 447.576 3.455 40 10 IGCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000059535811 557827407 /nfs/dbraw/zinc/82/74/07/557827407.db2.gz ILIWBINUBNMTMG-UHFFFAOYSA-N 0 0 434.876 3.371 40 10 IGCBRN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000024985008 557828691 /nfs/dbraw/zinc/82/86/91/557828691.db2.gz VNPVKNYCEZFQGL-CQUHBBLWSA-N 0 0 446.619 3.449 40 10 IGCBRN CC(NCc1ccc(S(N)(=O)=O)cc1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000013990360 568905272 /nfs/dbraw/zinc/90/52/72/568905272.db2.gz LJULUAQUTMBJIC-XLNRJJMWSA-N 0 0 446.532 3.149 40 10 IGCBRN COC(=O)[C@@H](C)N1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001810203 568912938 /nfs/dbraw/zinc/91/29/38/568912938.db2.gz IUXSTKGDFRXZJZ-XAGMJWQQSA-N 0 0 438.530 3.366 40 10 IGCBRN CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245230819 569205498 /nfs/dbraw/zinc/20/54/98/569205498.db2.gz ZPFBYZXLZPIINH-IFOBJOEFSA-N 0 0 449.551 3.305 40 10 IGCBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)o1 ZINC000108099992 569252371 /nfs/dbraw/zinc/25/23/71/569252371.db2.gz FGMTWCVJNLKJDQ-ODLFYWEKSA-N 0 0 435.436 3.272 40 10 IGCBRN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)o1 ZINC000033624279 569259532 /nfs/dbraw/zinc/25/95/32/569259532.db2.gz MYYAFHGJGKDLOX-LDADJPATSA-N 0 0 428.466 3.139 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OC)cc3OC)SC2=S)cc1 ZINC000035211642 569260217 /nfs/dbraw/zinc/26/02/17/569260217.db2.gz PJFVRYBQRYSSRO-LICLKQGHSA-N 0 0 430.507 3.259 40 10 IGCBRN CN(C)c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(S(C)(=O)=O)cc3)c[nH]2)cc1 ZINC000072321990 291355821 /nfs/dbraw/zinc/35/58/21/291355821.db2.gz RKIYHXPMSFPTFR-QFIPXVFZSA-N 0 0 440.569 3.120 40 10 biogenic,in-vitro IGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C(C)(C)C)c3ccccc3OC)CC2)cc1 ZINC000013504007 132347636 /nfs/dbraw/zinc/34/76/36/132347636.db2.gz XCSVAHGEDNGRHE-JOCHJYFZSA-N 0 0 436.560 3.357 40 10 IGCBRN O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000022523516 526682591 /nfs/dbraw/zinc/68/25/91/526682591.db2.gz DUDMFCOUDVIZIL-IBGZPJMESA-N 0 0 447.626 3.456 40 10 IGCBRN Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000408654357 556035452 /nfs/dbraw/zinc/03/54/52/556035452.db2.gz BKBLGLAGGGQEBN-BDTNDASRSA-N 0 0 446.503 3.039 40 10 IGCBRN CCN(CC)c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)c(O)c1 ZINC000408721055 556148043 /nfs/dbraw/zinc/14/80/43/556148043.db2.gz JGIINWALGWLXLG-APSNUPSMSA-N 0 0 445.342 3.166 40 10 IGCBRN CCOc1cc(C=C2SC(=S)NC2=O)cc(I)c1OC(C)=O ZINC000013914677 556662110 /nfs/dbraw/zinc/66/21/10/556662110.db2.gz LHLTXCVYYGDFDO-WDZFZDKYSA-N 0 0 449.291 3.104 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000044885972 556675532 /nfs/dbraw/zinc/67/55/32/556675532.db2.gz ZIIQAJBFRDFQHB-UHFFFAOYSA-N 0 0 433.599 3.065 40 10 IGCBRN CCOC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C ZINC000408993454 556912640 /nfs/dbraw/zinc/91/26/40/556912640.db2.gz DBZAXYHIONPGAQ-UHFFFAOYSA-N 0 0 443.525 3.383 40 10 IGCBRN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(OC)c3O)C(C(=O)OC)=C2C)cc1 ZINC000409019630 556924061 /nfs/dbraw/zinc/92/40/61/556924061.db2.gz VEPHQWWBZAMVBK-AQTBWJFISA-N 0 0 437.448 3.455 40 10 IGCBRN COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N([C@@H](C)C(=O)OC)C3=O)c2C)cc1 ZINC000409088255 556951095 /nfs/dbraw/zinc/95/10/95/556951095.db2.gz KPSWINQPGMHRJC-BGARDKSCSA-N 0 0 442.493 3.479 40 10 IGCBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000096850550 556981015 /nfs/dbraw/zinc/98/10/15/556981015.db2.gz LVHHDVYHEGHVMY-AQNXPRMDSA-N 0 0 433.435 3.259 40 10 IGCBRN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000409201023 557000336 /nfs/dbraw/zinc/00/03/36/557000336.db2.gz LINFQOAGIPKMAD-UDWIEESQSA-N 0 0 447.470 3.468 40 10 IGCBRN COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccccc2Cl)C1=O ZINC000409244632 557026716 /nfs/dbraw/zinc/02/67/16/557026716.db2.gz GOLGAQQBFXUMPP-UNOMPAQXSA-N 0 0 427.888 3.278 40 10 IGCBRN CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)NC1=S ZINC000409393557 557097835 /nfs/dbraw/zinc/09/78/35/557097835.db2.gz YMICAMIAULKGHR-XDHOZWIPSA-N 0 0 446.532 3.235 40 10 IGCBRN Cc1ccc(C)c(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000010113142 557205546 /nfs/dbraw/zinc/20/55/46/557205546.db2.gz IQKOLOCMEADTNX-UHFFFAOYSA-N 0 0 429.586 3.376 40 10 IGCBRN CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N2CCc3ccccc32)S1(=O)=O ZINC000219196029 557231122 /nfs/dbraw/zinc/23/11/22/557231122.db2.gz PXGNQISUHHXMDK-UHFFFAOYSA-N 0 0 428.510 3.194 40 10 IGCBRN CCC(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCCC[N@@H+]4Cc4ccccc4O)cc3nc2C1 ZINC000100234121 557252463 /nfs/dbraw/zinc/25/24/63/557252463.db2.gz NOZUBCKSGUDUNZ-HXUWFJFHSA-N 0 0 435.528 3.162 40 10 IGCBRN COc1cccc(N([C@@H](C)C(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000220178892 557283585 /nfs/dbraw/zinc/28/35/85/557283585.db2.gz KGQUSPSWCMQMOP-SFHVURJKSA-N 0 0 445.585 3.156 40 10 IGCBRN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033543335 557410239 /nfs/dbraw/zinc/41/02/39/557410239.db2.gz SWEKESDMGRCHHM-NFBGKYEXSA-N 0 0 444.553 3.137 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000223124891 557435263 /nfs/dbraw/zinc/43/52/63/557435263.db2.gz NPABZODXQOGADY-UHFFFAOYSA-N 0 0 443.613 3.391 40 10 IGCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1NC(C)=O ZINC000260572771 557492873 /nfs/dbraw/zinc/49/28/73/557492873.db2.gz VDFADJXUEMSBNF-INIZCTEOSA-N 0 0 431.558 3.368 40 10 IGCBRN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)cc1 ZINC000224084608 557558443 /nfs/dbraw/zinc/55/84/43/557558443.db2.gz DYSMRFXAWGZWPI-UHFFFAOYSA-N 0 0 439.537 3.492 40 10 IGCBRN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000225567680 557743587 /nfs/dbraw/zinc/74/35/87/557743587.db2.gz BTJMVSSYFORVON-UHFFFAOYSA-N 0 0 427.570 3.391 40 10 IGCBRN C[C@H]1CCCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)C1 ZINC000225682105 557762578 /nfs/dbraw/zinc/76/25/78/557762578.db2.gz OYYLJJHOEDTAPP-HNNXBMFYSA-N 0 0 431.583 3.315 40 10 IGCBRN C[C@H]1CCCN(c2ccc(CNC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)cc2)C1 ZINC000260793238 557856130 /nfs/dbraw/zinc/85/61/30/557856130.db2.gz LYHNLZBIVYEGJX-SFHVURJKSA-N 0 0 447.576 3.140 40 10 IGCBRN CCOc1ccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000010113148 132334857 /nfs/dbraw/zinc/33/48/57/132334857.db2.gz QZHMQQVNWBMLKJ-UHFFFAOYSA-N 0 0 445.585 3.158 40 10 IGCBRN CCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013504885 132348423 /nfs/dbraw/zinc/34/84/23/132348423.db2.gz CQJBLWYXTBRFLV-QHCPKHFHSA-N 0 0 436.560 3.402 40 10 IGCBRN COc1cc(OC)c(OC)cc1/C=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O ZINC000033916905 522816611 /nfs/dbraw/zinc/81/66/11/522816611.db2.gz IGTWUSOWMRINPS-LICLKQGHSA-N 0 0 430.507 3.259 40 10 IGCBRN C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C1 ZINC000012117815 524107139 /nfs/dbraw/zinc/10/71/39/524107139.db2.gz AIEXUTVDTPHYBF-KRWDZBQOSA-N 0 0 425.552 3.304 40 10 IGCBRN Cn1c2cc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408534454 555751494 /nfs/dbraw/zinc/75/14/94/555751494.db2.gz SKYAQMOBIMZWRY-SXGWCWSVSA-N 0 0 426.479 3.191 40 10 IGCBRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCCCO)ccc(NCCCCCO)c21 ZINC000005386704 556049488 /nfs/dbraw/zinc/04/94/88/556049488.db2.gz AEPWTLRIDJMRJS-UHFFFAOYSA-N 0 0 442.512 3.022 40 10 IGCBRN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N(CCO)c2ccccc2)C1=O ZINC000008819354 556219322 /nfs/dbraw/zinc/21/93/22/556219322.db2.gz HCUGMCYFKLLZDG-CYVLTUHYSA-N 0 0 442.562 3.312 40 10 IGCBRN COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000013647304 556544158 /nfs/dbraw/zinc/54/41/58/556544158.db2.gz ZGDFOZGJOFWNEK-UHFFFAOYSA-N 0 0 443.569 3.010 40 10 IGCBRN CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(Cc1ccc3c(c1)CCCN3C)C2 ZINC000019707314 556866570 /nfs/dbraw/zinc/86/65/70/556866570.db2.gz QADPABLFFFBVDD-QHCPKHFHSA-N 0 0 434.588 3.142 40 10 IGCBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000409090456 556951606 /nfs/dbraw/zinc/95/16/06/556951606.db2.gz POBIPCUWWDGRGP-FHXOWUIVSA-N 0 0 434.514 3.292 40 10 IGCBRN CCc1cccc2c(/C=C3\SC(=S)N(CC)C3=O)cn(CC(=O)NCCOC)c21 ZINC000409126238 556965442 /nfs/dbraw/zinc/96/54/42/556965442.db2.gz HBFQPJLYRNTXEK-BOPFTXTBSA-N 0 0 431.583 3.187 40 10 IGCBRN CCOc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC(N)=O ZINC000409217320 557012266 /nfs/dbraw/zinc/01/22/66/557012266.db2.gz PALHSZTYJMHUDF-WQRHYEAKSA-N 0 0 444.534 3.364 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc4ccccc4oc3=O)SC2=S)cc1 ZINC000409349883 557077845 /nfs/dbraw/zinc/07/78/45/557077845.db2.gz WLILGYNEFPVJOX-GZTJUZNOSA-N 0 0 438.486 3.348 40 10 IGCBRN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCc1ccc(S(N)(=O)=O)cc1 ZINC000103918136 557140756 /nfs/dbraw/zinc/14/07/56/557140756.db2.gz PJHHPCYMJJVMBB-ZHZULCJRSA-N 0 0 430.505 3.040 40 10 IGCBRN COc1ccc(C)cc1N(CC(=O)NCc1ccc(N2CCCCC2)cc1)S(C)(=O)=O ZINC000010113150 557205498 /nfs/dbraw/zinc/20/54/98/557205498.db2.gz XUKJLGCKJZTAJD-UHFFFAOYSA-N 0 0 445.585 3.076 40 10 IGCBRN CC(C)c1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000010113554 557205817 /nfs/dbraw/zinc/20/58/17/557205817.db2.gz SFSWZPKWHIWQFV-UHFFFAOYSA-N 0 0 429.586 3.493 40 10 IGCBRN C[C@@H](C(=O)NCc1ccc(N2CCCCC2)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000220315164 557291155 /nfs/dbraw/zinc/29/11/55/557291155.db2.gz LMCSRWJCCQYNPM-KRWDZBQOSA-N 0 0 433.549 3.287 40 10 IGCBRN C[C@@H](C(=O)NCc1ccc(N2CCCCC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000220484124 557297379 /nfs/dbraw/zinc/29/73/79/557297379.db2.gz VZHFIMWBGIMWOZ-KRWDZBQOSA-N 0 0 433.549 3.287 40 10 IGCBRN O=C1[C@@H]2[C@H](c3cc([N+](=O)[O-])ccc3[O-])N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102731411 557306488 /nfs/dbraw/zinc/30/64/88/557306488.db2.gz CXIGYYIIAPOMCB-HKBOAZHASA-N 0 0 449.394 3.491 40 10 IGCBRN Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)n1-c1ccccc1 ZINC000223163775 557440566 /nfs/dbraw/zinc/44/05/66/557440566.db2.gz OQMWSQPZCPTSEE-BJKOFHAPSA-N 0 0 447.608 3.485 40 10 IGCBRN CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)ccc21 ZINC000223867390 557522813 /nfs/dbraw/zinc/52/28/13/557522813.db2.gz ABUWGMUNGIFCLZ-UHFFFAOYSA-N 0 0 427.570 3.455 40 10 IGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1 ZINC000224086142 557558560 /nfs/dbraw/zinc/55/85/60/557558560.db2.gz ZYZGPJSENMVDIQ-UHFFFAOYSA-N 0 0 433.574 3.158 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000224598716 557629277 /nfs/dbraw/zinc/62/92/77/557629277.db2.gz BPZHKYCJNLIRGA-GOSISDBHSA-N 0 0 435.615 3.311 40 10 IGCBRN C[C@@H]1CCCN(c2ccc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1 ZINC000225016500 557678290 /nfs/dbraw/zinc/67/82/90/557678290.db2.gz RHFRFGUSGVGKJG-GOSISDBHSA-N 0 0 445.585 3.014 40 10 IGCBRN C[C@@H]1CCCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)C1 ZINC000225682076 557762569 /nfs/dbraw/zinc/76/25/69/557762569.db2.gz OYYLJJHOEDTAPP-OAHLLOKOSA-N 0 0 431.583 3.315 40 10 IGCBRN O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1Sc1cccc2cccnc21 ZINC000059488617 557825711 /nfs/dbraw/zinc/82/57/11/557825711.db2.gz AECSRRQUUQCBHL-UHFFFAOYSA-N 0 0 436.474 3.209 40 10 IGCBRN C[C@H]1CCCN(c2ccc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1 ZINC000260770243 557854406 /nfs/dbraw/zinc/85/44/06/557854406.db2.gz RHFRFGUSGVGKJG-SFHVURJKSA-N 0 0 445.585 3.014 40 10 IGCBRN COCc1nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c(=O)c1CCc1ccccc1 ZINC000022448795 523214942 /nfs/dbraw/zinc/21/49/42/523214942.db2.gz XLWKZKYZUZHRAD-UHFFFAOYSA-N 0 0 434.540 3.037 40 10 IGCBRN Cn1c2cc(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408527044 555716608 /nfs/dbraw/zinc/71/66/08/555716608.db2.gz DENXTNRPSUMADP-CXUHLZMHSA-N 0 0 432.527 3.319 40 10 IGCBRN CC1=NN(c2cccc(C)c2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1 ZINC000408537049 555767859 /nfs/dbraw/zinc/76/78/59/555767859.db2.gz 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CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)NC(C)C)cc1 ZINC000408785260 556855849 /nfs/dbraw/zinc/85/58/49/556855849.db2.gz VKCRGGZTUFBEFW-NDENLUEZSA-N 0 0 428.529 3.309 40 10 IGCBRN CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(Cc1ccc(N3CCCC3)cc1)C2 ZINC000019708878 556870688 /nfs/dbraw/zinc/87/06/88/556870688.db2.gz LZKTVYDKDDYVQD-OAQYLSRUSA-N 0 0 448.615 3.403 40 10 IGCBRN C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C[C@H](C)O1 ZINC000072347302 556918800 /nfs/dbraw/zinc/91/88/00/556918800.db2.gz XRQMQFAPGNXVQI-IRXDYDNUSA-N 0 0 441.551 3.093 40 10 IGCBRN CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CN(Cc1ccc3c(c1)CCCN3C)CC2 ZINC000072372392 556942581 /nfs/dbraw/zinc/94/25/81/556942581.db2.gz VEJZZYDMSKNRLX-HSZRJFAPSA-N 0 0 434.588 3.142 40 10 IGCBRN CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)S1 ZINC000409089182 556951324 /nfs/dbraw/zinc/95/13/24/556951324.db2.gz HTGYKZQEBNOUON-MHWRWJLKSA-N 0 0 436.898 3.214 40 10 IGCBRN COC(=O)CN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)SC1=S ZINC000409211310 557005815 /nfs/dbraw/zinc/00/58/15/557005815.db2.gz IOTGXIVJHFLWIZ-SXGWCWSVSA-N 0 0 431.495 3.377 40 10 IGCBRN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(Cn2cnnc2)cc1 ZINC000105300938 557143559 /nfs/dbraw/zinc/14/35/59/557143559.db2.gz JVKZIPKAZMPWDT-JCMHNJIXSA-N 0 0 448.458 3.117 40 10 IGCBRN O=C1c2ccccc2C(=O)C12[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000247748650 557153391 /nfs/dbraw/zinc/15/33/91/557153391.db2.gz RGCAOYBSJNTRJU-YPAWHYETSA-N 0 0 436.467 3.241 40 10 IGCBRN COc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000010113153 557205495 /nfs/dbraw/zinc/20/54/95/557205495.db2.gz GJWCEPXBKNJITJ-GOSISDBHSA-N 0 0 445.585 3.156 40 10 IGCBRN CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000020139440 557515768 /nfs/dbraw/zinc/51/57/68/557515768.db2.gz DZDPKRNGUBXXKE-QHCPKHFHSA-N 0 0 433.604 3.401 40 10 IGCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)cc1NC(C)=O ZINC000223852567 557520973 /nfs/dbraw/zinc/52/09/73/557520973.db2.gz VDFADJXUEMSBNF-MRXNPFEDSA-N 0 0 431.558 3.368 40 10 IGCBRN C[C@@H](C(=O)NCc1ccc(N2CCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224938255 557669070 /nfs/dbraw/zinc/66/90/70/557669070.db2.gz JJSZYTHVJVBRDJ-HNNXBMFYSA-N 0 0 437.512 3.036 40 10 IGCBRN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N(CC)CC)cc1 ZINC000225675832 557761194 /nfs/dbraw/zinc/76/11/94/557761194.db2.gz HYLRDNSDHUWDAV-QFIPXVFZSA-N 0 0 447.601 3.402 40 10 IGCBRN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(O)c3)C2=O)cc1OC ZINC000016769969 569217358 /nfs/dbraw/zinc/21/73/58/569217358.db2.gz BMVJCRXOQQZNIN-MFOYZWKCSA-N 0 0 430.507 3.249 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3cccc(OC)c3OC)SC2=S)cc1 ZINC000033758400 569259724 /nfs/dbraw/zinc/25/97/24/569259724.db2.gz OWHUKYYOOVPDAP-LFIBNONCSA-N 0 0 430.507 3.259 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc(OC)cc(OC)c3)SC2=S)cc1 ZINC000033748429 569259775 /nfs/dbraw/zinc/25/97/75/569259775.db2.gz BONNCSWPUOIIDY-LICLKQGHSA-N 0 0 430.507 3.259 40 10 IGCBRN O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000008856637 569291286 /nfs/dbraw/zinc/29/12/86/569291286.db2.gz RGCAOYBSJNTRJU-VSKRKVRLSA-N 0 0 436.467 3.241 40 10 IGCBRN Cc1cccc(C)c1N(CC(=O)NCc1ccc(N2CCCCC2)cc1)S(C)(=O)=O ZINC000013613796 132351963 /nfs/dbraw/zinc/35/19/63/132351963.db2.gz MNSLQVHNILTYCL-UHFFFAOYSA-N 0 0 429.586 3.376 40 10 IGCBRN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C1 ZINC000012117814 524247884 /nfs/dbraw/zinc/24/78/84/524247884.db2.gz AIEXUTVDTPHYBF-QGZVFWFLSA-N 0 0 425.552 3.304 40 10 IGCBRN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000408527595 555718123 /nfs/dbraw/zinc/71/81/23/555718123.db2.gz AZHCWGXVOMXBSU-UNOMPAQXSA-N 0 0 439.493 3.209 40 10 IGCBRN Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000408655993 556032874 /nfs/dbraw/zinc/03/28/74/556032874.db2.gz FADFJUHZTNFAFU-SJBKTWHCSA-N 0 0 446.503 3.039 40 10 IGCBRN COc1ccc(CN2C(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)SC2=S)cc1 ZINC000009310514 556278824 /nfs/dbraw/zinc/27/88/24/556278824.db2.gz MABCNGLNMVWWEY-WOJGMQOQSA-N 0 0 425.535 3.287 40 10 IGCBRN CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)NC1=S ZINC000032193962 556537104 /nfs/dbraw/zinc/53/71/04/556537104.db2.gz ILRCSVKOAVZISC-XNTDXEJSSA-N 0 0 431.311 3.285 40 10 IGCBRN Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000013670455 556551335 /nfs/dbraw/zinc/55/13/35/556551335.db2.gz SWBPXPYCLWBHRP-UHFFFAOYSA-N 0 0 427.570 3.310 40 10 IGCBRN O=C1NC(=S)NC(=O)C1=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc21 ZINC000408866104 556873643 /nfs/dbraw/zinc/87/36/43/556873643.db2.gz DMKNRTMYZSJBIR-UHFFFAOYSA-N 0 0 433.445 3.241 40 10 IGCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Cc1ccccc1Br ZINC000408873539 556875606 /nfs/dbraw/zinc/87/56/06/556875606.db2.gz VRPVPAZPLCOBRG-UHFFFAOYSA-N 0 0 445.338 3.353 40 10 IGCBRN COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408892494 556881386 /nfs/dbraw/zinc/88/13/86/556881386.db2.gz ZYAZKMOCOPSIPW-UHFFFAOYSA-N 0 0 437.304 3.495 40 10 IGCBRN CCC(NCc1ccccn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC ZINC000019894244 556940439 /nfs/dbraw/zinc/94/04/39/556940439.db2.gz HUMYFARXTCWJJL-HMMYKYKNSA-N 0 0 435.509 3.411 40 10 IGCBRN CCc1cccc2c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)cn(CC(N)=O)c21 ZINC000409148732 556973865 /nfs/dbraw/zinc/97/38/65/556973865.db2.gz QZKPIAQKFMZTLH-GESOSKEOSA-N 0 0 429.567 3.069 40 10 IGCBRN CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)ccc1OCC(=O)OC ZINC000409149213 556974446 /nfs/dbraw/zinc/97/44/46/556974446.db2.gz ZDVMMJUKONTBPH-PDGQHHTCSA-N 0 0 440.477 3.037 40 10 IGCBRN C[C@H](C(=O)N[C@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000043730510 556981061 /nfs/dbraw/zinc/98/10/61/556981061.db2.gz GVDRFWICJLERNF-FTJFQBKMSA-N 0 0 444.553 3.135 40 10 IGCBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000409227882 557014662 /nfs/dbraw/zinc/01/46/62/557014662.db2.gz SKEKNRZFWUHKBH-UDWIEESQSA-N 0 0 445.479 3.029 40 10 IGCBRN CCc1ccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000010113166 557205635 /nfs/dbraw/zinc/20/56/35/557205635.db2.gz NZCHCGZZTVUSNQ-UHFFFAOYSA-N 0 0 429.586 3.322 40 10 IGCBRN O=C(/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NC(=S)Nc1cccnc1Cl ZINC000057313770 557244880 /nfs/dbraw/zinc/24/48/80/557244880.db2.gz IJTVTSXNPSEIFJ-GQCTYLIASA-N 0 0 447.904 3.006 40 10 IGCBRN Cc1cc(=O)n2c(n1)NC(N1CCC(Cc3ccccc3)CC1)=N[C@@H]2c1ccc(O)c(O)c1 ZINC000104280049 557324052 /nfs/dbraw/zinc/32/40/52/557324052.db2.gz LFDVAWHFPIZHNQ-QHCPKHFHSA-N 0 0 445.523 3.246 40 10 IGCBRN Cc1cc(C(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1ccccc1 ZINC000025395630 557371616 /nfs/dbraw/zinc/37/16/16/557371616.db2.gz LDMLEHQHLXAYRS-HOJAQTOUSA-N 0 0 434.492 3.160 40 10 IGCBRN C/C(NN1CCN(C)CC1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000017098080 557480570 /nfs/dbraw/zinc/48/05/70/557480570.db2.gz ZMDKUTOERTYXSH-SILNSSARSA-N 0 0 432.553 3.073 40 10 IGCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017099245 557482330 /nfs/dbraw/zinc/48/23/30/557482330.db2.gz GWVGUZWLYJOCRL-UHFFFAOYSA-N 0 0 434.905 3.094 40 10 IGCBRN Cc1ccccc1N(CCCC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000224664257 557637874 /nfs/dbraw/zinc/63/78/74/557637874.db2.gz ITQDWYZOBROZTL-UHFFFAOYSA-N 0 0 429.586 3.458 40 10 IGCBRN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCC4)C(=O)[C@@H]23)c1 ZINC000059471505 557821949 /nfs/dbraw/zinc/82/19/49/557821949.db2.gz SQCLNFQVIGTGKS-HKBOAZHASA-N 0 0 429.472 3.428 40 10 IGCBRN C[C@@H](NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc(N2CCCCC2)cc1 ZINC000260746397 557852245 /nfs/dbraw/zinc/85/22/45/557852245.db2.gz WRWOFBMCJYQZTJ-GCJKJVERSA-N 0 0 429.586 3.487 40 10 IGCBRN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000043730529 568760067 /nfs/dbraw/zinc/76/00/67/568760067.db2.gz IDXQTEBDYSHRRQ-KWPSNMDISA-N 0 0 438.574 3.164 40 10 IGCBRN CCOC(=O)C1CCN(CN2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)CC1 ZINC000033329902 568866437 /nfs/dbraw/zinc/86/64/37/568866437.db2.gz IULCEPZGMPAXGC-AQTBWJFISA-N 0 0 433.599 3.186 40 10 IGCBRN Cc1cc(C)cc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000013649220 132352367 /nfs/dbraw/zinc/35/23/67/132352367.db2.gz CPUBXUNJKDFWRN-UHFFFAOYSA-N 0 0 429.586 3.376 40 10 IGCBRN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCc1ccc(O)c(O)c1 ZINC000033585023 526431910 /nfs/dbraw/zinc/43/19/10/526431910.db2.gz OFEYRWHMZBEORA-ATVHPVEESA-N 0 0 448.591 3.500 40 10 IGCBRN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1OC ZINC000001902374 555723582 /nfs/dbraw/zinc/72/35/82/555723582.db2.gz KAHMFBSQELUCKI-XNTDXEJSSA-N 0 0 445.478 3.158 40 10 IGCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)S1 ZINC000408532364 555741732 /nfs/dbraw/zinc/74/17/32/555741732.db2.gz UMCMRPVKGUQDKG-YVLHZVERSA-N 0 0 429.885 3.464 40 10 IGCBRN NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3ccc(OC(F)F)cc3)SC2=S)cc1 ZINC000003246128 555908193 /nfs/dbraw/zinc/90/81/93/555908193.db2.gz SOQCPGXLYZNGCB-NTEUORMPSA-N 0 0 442.490 3.341 40 10 IGCBRN CCN(CC)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1 ZINC000011859302 556368136 /nfs/dbraw/zinc/36/81/36/556368136.db2.gz XCUBUHGHBHQVCH-SQGPQFPESA-N 0 0 436.434 3.032 40 10 IGCBRN CN(C)c1ccc([C@@H]2NC3=NCN(Cc4ccco4)CN3c3nc4ccccc4n32)cc1 ZINC000013638277 556541996 /nfs/dbraw/zinc/54/19/96/556541996.db2.gz FIRLPZSJMZVNJC-JOCHJYFZSA-N 0 0 427.512 3.439 40 10 IGCBRN COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 ZINC000000928205 556754225 /nfs/dbraw/zinc/75/42/25/556754225.db2.gz KGAKDVOZFJWPOT-UHFFFAOYSA-N 0 0 440.525 3.195 40 10 IGCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc(C)c(C)c1 ZINC000408881147 556878268 /nfs/dbraw/zinc/87/82/68/556878268.db2.gz JVGXJTYEYKBMRY-UHFFFAOYSA-N 0 0 430.913 3.459 40 10 IGCBRN COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCCCC4)cc3)C2=O)cc1 ZINC000408959876 556899926 /nfs/dbraw/zinc/89/99/26/556899926.db2.gz HGYXBUKQFXGFRE-QNGOZBTKSA-N 0 0 434.496 3.217 40 10 IGCBRN CCOc1cc(C[C@@H]2SC(=S)N(CCOC)C2=O)c(Br)cc1OC ZINC000409149344 556974340 /nfs/dbraw/zinc/97/43/40/556974340.db2.gz CCUPJZQQBOBILK-AWEZNQCLSA-N 0 0 434.377 3.274 40 10 IGCBRN O=C(CN1C(=O)N/C(=C/c2ccc(N3CCCCC3)cc2F)C1=O)Nc1ccccc1F ZINC000409199885 556998991 /nfs/dbraw/zinc/99/89/91/556998991.db2.gz FFZRGSUOGWVNMR-UDWIEESQSA-N 0 0 440.450 3.487 40 10 IGCBRN CN1C(=O)/C(=C\c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)SC1=S ZINC000020265280 557004324 /nfs/dbraw/zinc/00/43/24/557004324.db2.gz ZISBMKSPNHFMFQ-HMMYKYKNSA-N 0 0 437.590 3.476 40 10 IGCBRN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000409213845 557008423 /nfs/dbraw/zinc/00/84/23/557008423.db2.gz UXFIPGCIFPQXBA-CIAFOILYSA-N 0 0 448.454 3.470 40 10 IGCBRN COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(C)n(-c4ccccn4)c3C)C2=O)cc1 ZINC000409241876 557032011 /nfs/dbraw/zinc/03/20/11/557032011.db2.gz SNPUOPHMOBHRQC-MOSHPQCFSA-N 0 0 445.479 3.029 40 10 IGCBRN CCN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)NC1=S ZINC000409391229 557095777 /nfs/dbraw/zinc/09/57/77/557095777.db2.gz ICMILUINRBXTRB-WOJGMQOQSA-N 0 0 434.477 3.244 40 10 IGCBRN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NC[C@@H]2CCCO2)cc1 ZINC000112293514 557239192 /nfs/dbraw/zinc/23/91/92/557239192.db2.gz SFCVAWJIURQGMV-RLKVQFJASA-N 0 0 436.468 3.397 40 10 IGCBRN COc1ccc2nc(/C=C3\SC(=S)N(CCCN4CCOCC4)C3=O)ccc2c1 ZINC000102732251 557306847 /nfs/dbraw/zinc/30/68/47/557306847.db2.gz PLHFTSCRPKYVAV-RGEXLXHISA-N 0 0 429.567 3.167 40 10 IGCBRN C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S1 ZINC000222597649 557359010 /nfs/dbraw/zinc/35/90/10/557359010.db2.gz LTZLPBNQENAGII-GKCIPKSASA-N 0 0 425.514 3.416 40 10 IGCBRN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)NCCCn1ccnc1 ZINC000033585850 557415368 /nfs/dbraw/zinc/41/53/68/557415368.db2.gz DQMFDZCJCCYJNO-LGMDPLHJSA-N 0 0 432.546 3.210 40 10 IGCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)c(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000014269013 557427992 /nfs/dbraw/zinc/42/79/92/557427992.db2.gz HKEPUGBSLZZNOM-UHFFFAOYSA-N 0 0 448.932 3.402 40 10 IGCBRN Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)n1-c1ccccc1 ZINC000223163673 557440523 /nfs/dbraw/zinc/44/05/23/557440523.db2.gz OQMWSQPZCPTSEE-DNQXCXABSA-N 0 0 447.608 3.485 40 10 IGCBRN COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1cccs1 ZINC000017095792 557486875 /nfs/dbraw/zinc/48/68/75/557486875.db2.gz IQPKCSBAFILCGR-UYRXBGFRSA-N 0 0 428.470 3.028 40 10 IGCBRN COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccccn2)c1C ZINC000223680729 557501303 /nfs/dbraw/zinc/50/13/03/557501303.db2.gz VXFWCWLBYAFHFG-FCHUYYIVSA-N 0 0 435.553 3.420 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc(OC)ccc3OC)SC2=S)cc1 ZINC000033364296 557807467 /nfs/dbraw/zinc/80/74/67/557807467.db2.gz CXXPVGYDJMXBHP-GZTJUZNOSA-N 0 0 430.507 3.259 40 10 IGCBRN CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cc(N3CCCCC3)ccc2OC)C1 ZINC000257304585 568713301 /nfs/dbraw/zinc/71/33/01/568713301.db2.gz SMHZPQDXEKCMDR-RUZDIDTESA-N 0 0 436.556 3.001 40 10 IGCBRN COc1ccccc1NC(=O)COc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000211963792 569261452 /nfs/dbraw/zinc/26/14/52/569261452.db2.gz UNQMZMCNFZITBN-LICLKQGHSA-N 0 0 430.507 3.210 40 10 IGCBRN C[C@@H](C(=O)NCc1ccc(N2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000010113214 132334861 /nfs/dbraw/zinc/33/48/61/132334861.db2.gz IIYSLOMBDOMIKM-KRWDZBQOSA-N 0 0 433.549 3.287 40 10 IGCBRN Cc1ccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1C ZINC000013649568 132352405 /nfs/dbraw/zinc/35/24/05/132352405.db2.gz VAYSYCSULBTTCN-UHFFFAOYSA-N 0 0 429.586 3.376 40 10 IGCBRN COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(OC)cc3O)n2)c1 ZINC000035425136 521749756 /nfs/dbraw/zinc/74/97/56/521749756.db2.gz ZMUVLHOKKPKJSV-IBGZPJMESA-N 0 0 426.473 3.208 40 10 biogenic,in-vitro IGCBRN Cc1nnsc1C(=O)N(Cc1ccco1)C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000072342411 526440842 /nfs/dbraw/zinc/44/08/42/526440842.db2.gz RMNBEFKOPBTGIS-UHFFFAOYSA-N 0 0 426.498 3.480 40 10 IGCBRN O=C(NN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])SC1=S)c1cccc(O)c1 ZINC000012275265 526841698 /nfs/dbraw/zinc/84/16/98/526841698.db2.gz WVLHJGZBJWAOIQ-FEHKTJPBSA-N 0 0 427.463 3.403 40 10 IGCBRN O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCOCC1 ZINC000008820017 556219839 /nfs/dbraw/zinc/21/98/39/556219839.db2.gz SWOTVMHMLKQNNT-AQTBWJFISA-N 0 0 448.566 3.036 40 10 IGCBRN O=C(NC(=S)Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCO2 ZINC000032127298 556536384 /nfs/dbraw/zinc/53/63/84/556536384.db2.gz RJOTYUIKTGHMEK-UHFFFAOYSA-N 0 0 430.441 3.318 40 10 IGCBRN CS(=O)(=O)N(CCCC(=O)NCc1ccc(N2CCCC2)cc1)c1ccc(F)cc1 ZINC000013632203 556539517 /nfs/dbraw/zinc/53/95/17/556539517.db2.gz DQMIHCNVFUFRLH-UHFFFAOYSA-N 0 0 433.549 3.289 40 10 IGCBRN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(Br)ccc1OC ZINC000408796395 556857141 /nfs/dbraw/zinc/85/71/41/556857141.db2.gz YBKDMDANHDFSBX-CCAPLTMGSA-N 0 0 436.302 3.309 40 10 IGCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1cccc2ccccc21 ZINC000408882931 556878510 /nfs/dbraw/zinc/87/85/10/556878510.db2.gz PPYYFMJWXRDJEV-UHFFFAOYSA-N 0 0 446.484 3.372 40 10 IGCBRN O=C1NC(=S)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000408994475 556912982 /nfs/dbraw/zinc/91/29/82/556912982.db2.gz ZKNGDBOBIGLLHE-ZROIWOOFSA-N 0 0 442.507 3.211 40 10 IGCBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N([C@@H](C)C(=O)OC)C3=O)c2C)c1 ZINC000409070836 556945050 /nfs/dbraw/zinc/94/50/50/556945050.db2.gz HAELVZABGDCVHV-BGARDKSCSA-N 0 0 442.493 3.479 40 10 IGCBRN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccccn1 ZINC000409209964 557004307 /nfs/dbraw/zinc/00/43/07/557004307.db2.gz JZJVIDYYYFCVOU-XDHOZWIPSA-N 0 0 433.443 3.160 40 10 IGCBRN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)ccc1OCC(N)=O ZINC000409214923 557009440 /nfs/dbraw/zinc/00/94/40/557009440.db2.gz VGZFZDRHPQQDTI-LICLKQGHSA-N 0 0 432.498 3.494 40 10 IGCBRN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Cl ZINC000409399701 557101694 /nfs/dbraw/zinc/10/16/94/557101694.db2.gz LXMRYNPQXRTXSA-ZSOIEALJSA-N 0 0 435.263 3.397 40 10 IGCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000113838240 557307870 /nfs/dbraw/zinc/30/78/70/557307870.db2.gz GOVOUAQDQUFGKZ-UHFFFAOYSA-N 0 0 437.355 3.320 40 10 IGCBRN O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033536740 557408436 /nfs/dbraw/zinc/40/84/36/557408436.db2.gz GMJPBMAKHSTTNO-PBXDPIQXSA-N 0 0 446.981 3.261 40 10 IGCBRN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033539197 557408868 /nfs/dbraw/zinc/40/88/68/557408868.db2.gz DXOYYULCQTVOQY-RVPSJEOCSA-N 0 0 440.590 3.388 40 10 IGCBRN CSc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1C(=O)N1CCCC1 ZINC000223890150 557525559 /nfs/dbraw/zinc/52/55/59/557525559.db2.gz DYLUUAJRNBZCJG-UHFFFAOYSA-N 0 0 433.599 3.189 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 ZINC000224671000 557639115 /nfs/dbraw/zinc/63/91/15/557639115.db2.gz UUTIHCWMIUHNAR-KRWDZBQOSA-N 0 0 433.574 3.012 40 10 IGCBRN CN(c1cccc(NC(=S)NCCCN2CCCc3ccccc32)c1)S(C)(=O)=O ZINC000225745905 557772229 /nfs/dbraw/zinc/77/22/29/557772229.db2.gz VPFVKPWMYFWZSY-UHFFFAOYSA-N 0 0 432.615 3.212 40 10 IGCBRN Cc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000013671259 132352991 /nfs/dbraw/zinc/35/29/91/132352991.db2.gz WONVKUJSHZZJLV-LJQANCHMSA-N 0 0 429.586 3.456 40 10 IGCBRN COc1ccc(CCN2C(=O)/C(=C3\c4ccccc4N(C(C)=O)C3=O)SC2=S)cc1 ZINC000008821619 556223339 /nfs/dbraw/zinc/22/33/39/556223339.db2.gz BJSLZCDDSIXYJT-HNENSFHCSA-N 0 0 438.530 3.402 40 10 IGCBRN CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(NC(C)=O)=NC3=O)cc2)cc1 ZINC000408756199 556239486 /nfs/dbraw/zinc/23/94/86/556239486.db2.gz YBJBLNHDAJBITI-UNOMPAQXSA-N 0 0 439.493 3.209 40 10 IGCBRN Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000013631789 556539204 /nfs/dbraw/zinc/53/92/04/556539204.db2.gz DSYUKHMPKAMFJE-UHFFFAOYSA-N 0 0 435.977 3.331 40 10 IGCBRN CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169293559 556688735 /nfs/dbraw/zinc/68/87/35/556688735.db2.gz ZPFBYZXLZPIINH-BILGYAHESA-N 0 0 449.551 3.305 40 10 IGCBRN COC(=O)COc1ccc(/C=C2\C(=O)N(c3ccccc3F)C(C)=C2C(=O)OC)cc1 ZINC000408877084 556876808 /nfs/dbraw/zinc/87/68/08/556876808.db2.gz PQBJEKUDWGOLKB-ATVHPVEESA-N 0 0 425.412 3.255 40 10 IGCBRN CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3O)C2=O)cc1 ZINC000408885854 556877931 /nfs/dbraw/zinc/87/79/31/556877931.db2.gz FZDKXHNUJVIYIM-XNTDXEJSSA-N 0 0 431.242 3.220 40 10 IGCBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409106544 556958926 /nfs/dbraw/zinc/95/89/26/556958926.db2.gz NXMWPDOUCIOXOY-VCHYOVAHSA-N 0 0 441.509 3.181 40 10 IGCBRN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1-c1ccccn1 ZINC000409228889 557015591 /nfs/dbraw/zinc/01/55/91/557015591.db2.gz GRGPJDVXOBUIFS-UNOMPAQXSA-N 0 0 433.443 3.160 40 10 IGCBRN COc1cc(N2CCCCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2)C1=O ZINC000409222826 557017331 /nfs/dbraw/zinc/01/73/31/557017331.db2.gz DETBAXOQZDQMJY-ZHZULCJRSA-N 0 0 434.496 3.217 40 10 IGCBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCCCC3)cc2)C1=O ZINC000409241812 557032006 /nfs/dbraw/zinc/03/20/06/557032006.db2.gz YSYQFETVVQKFQH-HMMYKYKNSA-N 0 0 434.496 3.217 40 10 IGCBRN CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)CN2Cc3ccccc3C2)C1)c1ccccc1 ZINC000585165369 557126771 /nfs/dbraw/zinc/12/67/71/557126771.db2.gz KDHSJFUUFISUCO-OAQYLSRUSA-N 0 0 443.551 3.408 40 10 IGCBRN COc1cccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O ZINC000102732451 557131903 /nfs/dbraw/zinc/13/19/03/557131903.db2.gz CNCJVMCKYBVHRF-QNWVGRARSA-N 0 0 430.460 3.448 40 10 IGCBRN CC(C)C(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCC[N@@H+]4Cc4ccccc4O)cc3nc2C1 ZINC000100234369 557252812 /nfs/dbraw/zinc/25/28/12/557252812.db2.gz YSOQBTBONGZXIY-FQEVSTJZSA-N 0 0 435.528 3.018 40 10 IGCBRN Cc1cccc(N([C@H](C)C(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000220142531 557282416 /nfs/dbraw/zinc/28/24/16/557282416.db2.gz XWBVCIDPIXMEJP-LJQANCHMSA-N 0 0 429.586 3.456 40 10 IGCBRN C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S1 ZINC000222597780 557358867 /nfs/dbraw/zinc/35/88/67/557358867.db2.gz LTZLPBNQENAGII-KPOBHBOGSA-N 0 0 425.514 3.416 40 10 IGCBRN C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S1 ZINC000222597708 557358895 /nfs/dbraw/zinc/35/88/95/557358895.db2.gz LTZLPBNQENAGII-XMCHAPAWSA-N 0 0 425.514 3.416 40 10 IGCBRN CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000222779477 557386289 /nfs/dbraw/zinc/38/62/89/557386289.db2.gz PHRFMVVCXDRISN-JOCHJYFZSA-N 0 0 445.585 3.156 40 10 IGCBRN CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)ccc21 ZINC000222906919 557401196 /nfs/dbraw/zinc/40/11/96/557401196.db2.gz BXHKXNDVIBXQJQ-UHFFFAOYSA-N 0 0 427.570 3.455 40 10 IGCBRN 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ZINC000260805435 557858060 /nfs/dbraw/zinc/85/80/60/557858060.db2.gz CYNDPCXMNUWGRE-LJQANCHMSA-N 0 0 429.586 3.483 40 10 IGCBRN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CCCC4)cc3)C2)cc1 ZINC000064877857 569250022 /nfs/dbraw/zinc/25/00/22/569250022.db2.gz VINFJTCMMQEHKC-NRFANRHFSA-N 0 0 441.597 3.312 40 10 IGCBRN CC[C@H](C)Oc1cc(N(C)C)ccc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O ZINC000033685227 569259659 /nfs/dbraw/zinc/25/96/59/569259659.db2.gz YBQKSCVVNGZEIV-DZBQEORWSA-N 0 0 441.484 3.402 40 10 IGCBRN CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)C(C)=C2C(=O)OC)ccc1O ZINC000038206614 569260379 /nfs/dbraw/zinc/26/03/79/569260379.db2.gz UZGLQAXCGNVWAY-PDGQHHTCSA-N 0 0 437.448 3.455 40 10 IGCBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OC(C)(C)C)C2=O)o1 ZINC000107920287 569260702 /nfs/dbraw/zinc/26/07/02/569260702.db2.gz DWCIMMIHZVTOJF-BOPFTXTBSA-N 0 0 441.484 3.402 40 10 IGCBRN Cc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCO)Cc3ccccc3)C2=O)cc1 ZINC000002454598 569311249 /nfs/dbraw/zinc/31/12/49/569311249.db2.gz IJQBROJOFHANNN-UYRXBGFRSA-N 0 0 426.563 3.217 40 10 IGCBRN COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000008743060 569473055 /nfs/dbraw/zinc/47/30/55/569473055.db2.gz GNMSAOWUQQBDTJ-BDTNDASRSA-N 0 0 444.443 3.230 40 10 IGCBRN COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013503989 132347698 /nfs/dbraw/zinc/34/76/98/132347698.db2.gz SFQBZLVJRFZCJE-QFIPXVFZSA-N 0 0 436.560 3.357 40 10 IGCBRN O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000022523512 526682431 /nfs/dbraw/zinc/68/24/31/526682431.db2.gz DUDMFCOUDVIZIL-LJQANCHMSA-N 0 0 447.626 3.456 40 10 IGCBRN Cc1ccccc1N1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)SC1=S ZINC000408536118 555758888 /nfs/dbraw/zinc/75/88/88/555758888.db2.gz YELVVXSABSKPLY-MFOYZWKCSA-N 0 0 440.506 3.499 40 10 IGCBRN CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000004092586 555961696 /nfs/dbraw/zinc/96/16/96/555961696.db2.gz ZPFBYZXLZPIINH-OYSWMMLKSA-N 0 0 449.551 3.305 40 10 IGCBRN Cc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000408655992 556032914 /nfs/dbraw/zinc/03/29/14/556032914.db2.gz FADFJUHZTNFAFU-RZUBCFFCSA-N 0 0 446.503 3.039 40 10 IGCBRN Cc1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000010113563 556326472 /nfs/dbraw/zinc/32/64/72/556326472.db2.gz MXMBSLHOUHXZNF-UHFFFAOYSA-N 0 0 435.977 3.331 40 10 IGCBRN CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CCN(Cc1ccc(N3CCCC3)cc1)C2 ZINC000019708879 556870699 /nfs/dbraw/zinc/87/06/99/556870699.db2.gz LZKTVYDKDDYVQD-NRFANRHFSA-N 0 0 448.615 3.403 40 10 IGCBRN CC[C@@H](C)Oc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000408904048 556883594 /nfs/dbraw/zinc/88/35/94/556883594.db2.gz CWAMSRVSVPZIMY-SNVBAGLBSA-N 0 0 441.347 3.234 40 10 IGCBRN COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCCC4)cc3C)C2=O)cc1 ZINC000408961384 556900886 /nfs/dbraw/zinc/90/08/86/556900886.db2.gz SIXDQCZZVZRZOT-STZFKDTASA-N 0 0 434.496 3.135 40 10 IGCBRN CCc1cccc2c(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)cn(CC(N)=O)c21 ZINC000409133521 556968453 /nfs/dbraw/zinc/96/84/53/556968453.db2.gz UJSDWDNVBZRKPC-NVMNQCDNSA-N 0 0 436.562 3.485 40 10 IGCBRN O=C(Cn1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)NC1CC1 ZINC000409146100 556976984 /nfs/dbraw/zinc/97/69/84/556976984.db2.gz JHBKFYWAMZTIRW-DZGUVLCISA-N 0 0 441.578 3.300 40 10 IGCBRN CCN(CC)c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(OC)c1 ZINC000409201087 557000464 /nfs/dbraw/zinc/00/04/64/557000464.db2.gz LTWVSIHEHGVFFL-XDHOZWIPSA-N 0 0 440.475 3.212 40 10 IGCBRN Cn1c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2n(C)c1=O ZINC000409349801 557077818 /nfs/dbraw/zinc/07/78/18/557077818.db2.gz WEKCUOVOFPXSPU-YBEGLDIGSA-N 0 0 426.479 3.191 40 10 IGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)cc1 ZINC000409375554 557087181 /nfs/dbraw/zinc/08/71/81/557087181.db2.gz MKVMDKDKZWVCBD-YVLHZVERSA-N 0 0 438.486 3.348 40 10 IGCBRN CCCN(CCC)c1ccc([C@@H]2N=c3ccccc3=C3C(=O)N=C(SCC)NN32)cc1 ZINC000588224900 557151536 /nfs/dbraw/zinc/15/15/36/557151536.db2.gz JCZDYICVSAFIFZ-JOCHJYFZSA-N 0 0 435.597 3.209 40 10 IGCBRN CN(CCCC(=O)NCc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000219722350 557265811 /nfs/dbraw/zinc/26/58/11/557265811.db2.gz KAFIAYRHXMXAOQ-UHFFFAOYSA-N 0 0 429.586 3.394 40 10 IGCBRN CS(=O)(=O)N(CCCC(=O)NCc1ccc(N2CCCC2)cc1)c1ccccc1F ZINC000222608406 557360919 /nfs/dbraw/zinc/36/09/19/557360919.db2.gz XBYHUMNEAYIMJU-UHFFFAOYSA-N 0 0 433.549 3.289 40 10 IGCBRN CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCC[C@H](C)C4)cc3)ccc21 ZINC000260572551 557492553 /nfs/dbraw/zinc/49/25/53/557492553.db2.gz BDRVHDVDBWYMSH-KRWDZBQOSA-N 0 0 427.570 3.310 40 10 IGCBRN CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000020139437 557515747 /nfs/dbraw/zinc/51/57/47/557515747.db2.gz DZDPKRNGUBXXKE-HSZRJFAPSA-N 0 0 433.604 3.401 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 ZINC000225543434 557739395 /nfs/dbraw/zinc/73/93/95/557739395.db2.gz WAFWXNCNISNAIN-IBGZPJMESA-N 0 0 447.576 3.389 40 10 IGCBRN Cc1cc(N2CCCC2)c(F)cc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2F)C1=O ZINC000033575480 569259379 /nfs/dbraw/zinc/25/93/79/569259379.db2.gz BBFKUGRONQBHJJ-UNOMPAQXSA-N 0 0 440.450 3.405 40 10 IGCBRN CNc1nc(N2CCN(c3ccc(OC)cc3)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2 ZINC000009937767 132332210 /nfs/dbraw/zinc/33/22/10/132332210.db2.gz CJYRERDBXGHRLP-MRXNPFEDSA-N 0 0 433.512 3.359 40 10 IGCBRN COC(=O)c1ccccc1NCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000016194309 522284824 /nfs/dbraw/zinc/28/48/24/522284824.db2.gz ZVFRZVYIXBIXHY-RQZCQDPDSA-N 0 0 428.491 3.473 40 10 IGCBRN COc1ccc(Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013504897 536594446 /nfs/dbraw/zinc/59/44/46/536594446.db2.gz IXVWGLCUAOUDGD-QHCPKHFHSA-N 0 0 436.560 3.258 40 10 IGCBRN COc1ccccc1N1CCN([C@H](c2nnnn2C(C)(C)C)c2ccc(N(C)C)cc2)CC1 ZINC000013503978 537070002 /nfs/dbraw/zinc/07/00/02/537070002.db2.gz CDYMTLOKDSMJJN-QHCPKHFHSA-N 0 0 449.603 3.414 40 10 IGCBRN CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)NNC(=O)c3cc(N(C)C)ccc32)cc1 ZINC000005486314 556056111 /nfs/dbraw/zinc/05/61/11/556056111.db2.gz CKEUPSPJMSPTRI-UHFFFAOYSA-N 0 0 429.568 3.425 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000028335562 556452755 /nfs/dbraw/zinc/45/27/55/556452755.db2.gz KEDIGBYAVBYXSB-HXUWFJFHSA-N 0 0 427.570 3.004 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000028330198 556452789 /nfs/dbraw/zinc/45/27/89/556452789.db2.gz KHZGGULMJCWLCE-IBGZPJMESA-N 0 0 445.560 3.143 40 10 IGCBRN CCN(CC)c1ccc(/C=C2\SC(=N)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000015053814 556490135 /nfs/dbraw/zinc/49/01/35/556490135.db2.gz XUXNJVKVZBOEFM-JEFZPDFESA-N 0 0 430.555 3.236 40 10 IGCBRN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2c(c1)C(=O)NC2=O ZINC000016160801 556586125 /nfs/dbraw/zinc/58/61/25/556586125.db2.gz GGQWQJQCGZUIEW-SXGWCWSVSA-N 0 0 425.242 3.051 40 10 IGCBRN O=C(NCc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000062225383 556813937 /nfs/dbraw/zinc/81/39/37/556813937.db2.gz GGCMHXALIFLQCH-UHFFFAOYSA-N 0 0 441.597 3.394 40 10 IGCBRN CCN1C(=O)C(=Cc2cc(OC)c(O)c(Br)c2Br)NC1=S ZINC000409005912 556915776 /nfs/dbraw/zinc/91/57/76/556915776.db2.gz HBHJNUZOANKGJX-DAXSKMNVSA-N 0 0 436.125 3.003 40 10 IGCBRN C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1 ZINC000072347289 556918532 /nfs/dbraw/zinc/91/85/32/556918532.db2.gz HUHBLGCBPSQADE-KDURUIRLSA-N 0 0 437.588 3.344 40 10 IGCBRN Cc1cc(/C=C2\NC(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000409124019 556964067 /nfs/dbraw/zinc/96/40/67/556964067.db2.gz IQUSBQUWXWVEQS-BOPFTXTBSA-N 0 0 425.514 3.290 40 10 IGCBRN CCOc1cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)c(Br)cc1OC ZINC000409216998 557011833 /nfs/dbraw/zinc/01/18/33/557011833.db2.gz MZLWFQWWQWYOGK-MLPAPPSSSA-N 0 0 446.344 3.231 40 10 IGCBRN Cn1c2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2n(C)c1=O ZINC000409338260 557073446 /nfs/dbraw/zinc/07/34/46/557073446.db2.gz GULZCKPXLGPMSM-SXGWCWSVSA-N 0 0 426.479 3.191 40 10 IGCBRN COc1cc(N2CCCC2)ccc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O ZINC000409379701 557094545 /nfs/dbraw/zinc/09/45/45/557094545.db2.gz ZOIICABLHLJHDH-UYRXBGFRSA-N 0 0 429.542 3.344 40 10 IGCBRN CC[C@H](C)Oc1c(Br)cc(C=C2C(=O)NC(=S)N(CC)C2=O)cc1OC ZINC000409391852 557096429 /nfs/dbraw/zinc/09/64/29/557096429.db2.gz LVLROAPSEPAAAP-QVIVLVACSA-N 0 0 441.347 3.282 40 10 IGCBRN O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCCC1 ZINC000001813570 557126282 /nfs/dbraw/zinc/12/62/82/557126282.db2.gz SRFUYNNMPPRRPP-XDHOZWIPSA-N 0 0 446.463 3.359 40 10 IGCBRN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000106693490 557156102 /nfs/dbraw/zinc/15/61/02/557156102.db2.gz LUBAZAQGFFCJSF-ZDLGFXPLSA-N 0 0 428.470 3.163 40 10 IGCBRN Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000010113640 557206119 /nfs/dbraw/zinc/20/61/19/557206119.db2.gz 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IGCBRN OCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328955360 527553683 /nfs/dbraw/zinc/55/36/83/527553683.db2.gz ACKZUMNKMMHYSB-UHFFFAOYSA-N 0 0 440.809 3.393 40 10 IGCBRN COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000001777822 555714276 /nfs/dbraw/zinc/71/42/76/555714276.db2.gz QBYWGGUWSPKNEJ-MHWRWJLKSA-N 0 0 445.478 3.158 40 10 IGCBRN Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)cc3)CC2)cc1 ZINC000028047077 556442433 /nfs/dbraw/zinc/44/24/33/556442433.db2.gz POWQUVJNTWYFFK-UHFFFAOYSA-N 0 0 441.597 3.312 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000028330435 556452721 /nfs/dbraw/zinc/45/27/21/556452721.db2.gz ZJCCGOPBBBZCMH-GOSISDBHSA-N 0 0 433.599 3.065 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000028330192 556452776 /nfs/dbraw/zinc/45/27/76/556452776.db2.gz KHZGGULMJCWLCE-LJQANCHMSA-N 0 0 445.560 3.143 40 10 IGCBRN Cc1c(C=C2C(=O)NC(=S)N(C)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000408913122 556889091 /nfs/dbraw/zinc/88/90/91/556889091.db2.gz SQXYHBHFFHCIOP-WOJGMQOQSA-N 0 0 434.477 3.163 40 10 IGCBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000408960945 556900688 /nfs/dbraw/zinc/90/06/88/556900688.db2.gz JZHXQXJQNDLBAC-PXLXIMEGSA-N 0 0 428.492 3.306 40 10 IGCBRN CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(=O)OC ZINC000409087429 556950892 /nfs/dbraw/zinc/95/08/92/556950892.db2.gz CLXPTRDHRMAYSK-XGHPXPSOSA-N 0 0 437.539 3.017 40 10 IGCBRN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC1=S ZINC000409204894 557003307 /nfs/dbraw/zinc/00/33/07/557003307.db2.gz DCYOMOMUYFUSGZ-PDGQHHTCSA-N 0 0 444.538 3.387 40 10 IGCBRN CCOc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCC(N)=O ZINC000409215521 557010409 /nfs/dbraw/zinc/01/04/09/557010409.db2.gz AJOTVZMCVNVAPY-RQZCQDPDSA-N 0 0 432.498 3.494 40 10 IGCBRN CCN1C(=O)/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)NC1=S ZINC000409393253 557097456 /nfs/dbraw/zinc/09/74/56/557097456.db2.gz WNAIWQCEIPUYEV-WOJGMQOQSA-N 0 0 434.477 3.244 40 10 IGCBRN CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)CN2Cc3ccccc3C2)C1)c1ccccc1 ZINC000585165367 557126835 /nfs/dbraw/zinc/12/68/35/557126835.db2.gz KDHSJFUUFISUCO-NRFANRHFSA-N 0 0 443.551 3.408 40 10 IGCBRN CCCCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(N(CC)CC)cc3)N2N1 ZINC000588226687 557153461 /nfs/dbraw/zinc/15/34/61/557153461.db2.gz OTTVITXXIDWMJS-JOCHJYFZSA-N 0 0 435.597 3.209 40 10 IGCBRN COc1ccc(N2CCN(C3=N[C@H]([C@@H]4CC=CCC4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265081 557182707 /nfs/dbraw/zinc/18/27/07/557182707.db2.gz WDTRXVMVCRYSRY-GCJKJVERSA-N 0 0 434.544 3.019 40 10 IGCBRN CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@@H+]4Cc4ccccc4O)[n-]n3c(=O)c2C1 ZINC000100233976 557251979 /nfs/dbraw/zinc/25/19/79/557251979.db2.gz ZMXHIQSVNRIFIB-FQEVSTJZSA-N 0 0 435.528 3.162 40 10 IGCBRN O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000106158118 557333279 /nfs/dbraw/zinc/33/32/79/557333279.db2.gz FCQPUDAGADJSEA-UHFFFAOYSA-N 0 0 427.570 3.004 40 10 IGCBRN COc1ccccc1/C=C1\SC(=S)N(CC(=O)Nc2cccc3nonc32)C1=O ZINC000033544462 557410246 /nfs/dbraw/zinc/41/02/46/557410246.db2.gz FEAYYPUEQIJKPA-DHDCSXOGSA-N 0 0 426.479 3.071 40 10 IGCBRN Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(I)c1 ZINC000225026517 557679364 /nfs/dbraw/zinc/67/93/64/557679364.db2.gz KCASRPRIERAEDY-UHFFFAOYSA-N 0 0 436.293 3.366 40 10 IGCBRN CCN(CC)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000225476015 557727251 /nfs/dbraw/zinc/72/72/51/557727251.db2.gz VRLXMVCEGADMES-UHFFFAOYSA-N 0 0 429.586 3.250 40 10 IGCBRN COc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1Br ZINC000096610591 557838478 /nfs/dbraw/zinc/83/84/78/557838478.db2.gz FQDZCLKZQZLGPM-YHYXMXQVSA-N 0 0 434.109 3.327 40 10 IGCBRN C[C@H]1CCCN(c2ccc(CNC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)C1 ZINC000260812972 557857020 /nfs/dbraw/zinc/85/70/20/557857020.db2.gz NKTZIMNBYURNIW-IBGZPJMESA-N 0 0 429.586 3.001 40 10 IGCBRN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000108031933 569260751 /nfs/dbraw/zinc/26/07/51/569260751.db2.gz UPAZINSENCAZDC-ODLFYWEKSA-N 0 0 439.493 3.128 40 10 IGCBRN Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000013674644 524887340 /nfs/dbraw/zinc/88/73/40/524887340.db2.gz CBKLCBBGEQGWJR-UHFFFAOYSA-N 0 0 435.977 3.331 40 10 IGCBRN Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000013674443 525756703 /nfs/dbraw/zinc/75/67/03/525756703.db2.gz SPKHWTWBHVOAGT-UHFFFAOYSA-N 0 0 435.977 3.331 40 10 IGCBRN COc1ccc(Cn2nnnc2[C@@H](C(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013504896 536593167 /nfs/dbraw/zinc/59/31/67/536593167.db2.gz IXVWGLCUAOUDGD-HSZRJFAPSA-N 0 0 436.560 3.258 40 10 IGCBRN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2c(c1)n(C)c(=O)n2C ZINC000408529797 555724118 /nfs/dbraw/zinc/72/41/18/555724118.db2.gz IAGGFEPEJQXCIJ-WJDWOHSUSA-N 0 0 440.301 3.358 40 10 IGCBRN Cc1ccc(N2C(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)SC2=S)cc1 ZINC000408529727 555724207 /nfs/dbraw/zinc/72/42/07/555724207.db2.gz JDAFBEQJVFJEKJ-RQZCQDPDSA-N 0 0 440.506 3.499 40 10 IGCBRN Cc1cccc(N2C(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)SC2=S)c1 ZINC000408530480 555727145 /nfs/dbraw/zinc/72/71/45/555727145.db2.gz LFYNTSUFXRIPBM-RQZCQDPDSA-N 0 0 440.506 3.499 40 10 IGCBRN CCN(CC)c1cc2c(cc1NC=C1C(=O)N(c3ccccc3)N=C1C)n(C)c(=O)n2C ZINC000408536731 555765538 /nfs/dbraw/zinc/76/55/38/555765538.db2.gz XQGOYKOBBWGTAY-SDXDJHTJSA-N 0 0 432.528 3.442 40 10 IGCBRN CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000408594424 555960806 /nfs/dbraw/zinc/96/08/06/555960806.db2.gz RQQJBBMXQQMVHA-UHFFFAOYSA-N 0 0 446.573 3.080 40 10 IGCBRN CN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S ZINC000016158163 556586075 /nfs/dbraw/zinc/58/60/75/556586075.db2.gz RSURAZSOXXIGCI-GXDHUFHOSA-N 0 0 436.492 3.194 40 10 IGCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(OCC(=O)NCc2ccccc2)cc1 ZINC000408772464 556848040 /nfs/dbraw/zinc/84/80/40/556848040.db2.gz PMFVZTGBYMSDGC-HMAPJEAMSA-N 0 0 448.519 3.463 40 10 IGCBRN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 ZINC000408893290 556881797 /nfs/dbraw/zinc/88/17/97/556881797.db2.gz LWRWRLCPRUEBJJ-WQRHYEAKSA-N 0 0 438.436 3.485 40 10 IGCBRN NC(=O)COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 ZINC000408904946 556883878 /nfs/dbraw/zinc/88/38/78/556883878.db2.gz QVNNXNABDIQOPE-UHFFFAOYSA-N 0 0 441.443 3.134 40 10 IGCBRN CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)NC1=S ZINC000408915817 556890521 /nfs/dbraw/zinc/89/05/21/556890521.db2.gz ZMURHNSLIRYZFP-NTEUORMPSA-N 0 0 449.301 3.424 40 10 IGCBRN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1 ZINC000408998387 556913544 /nfs/dbraw/zinc/91/35/44/556913544.db2.gz BDOFJLJULBSISG-WQRHYEAKSA-N 0 0 426.856 3.081 40 10 IGCBRN Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409014662 556920465 /nfs/dbraw/zinc/92/04/65/556920465.db2.gz XXEGTXNHCBJQQQ-CIAFOILYSA-N 0 0 432.455 3.425 40 10 IGCBRN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc(OC)c1O ZINC000409059496 556936448 /nfs/dbraw/zinc/93/64/48/556936448.db2.gz RPTBLQMABMOOJR-WJDWOHSUSA-N 0 0 425.437 3.295 40 10 IGCBRN CC(C)CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S ZINC000409127311 556965794 /nfs/dbraw/zinc/96/57/94/556965794.db2.gz HEVQQGOYERSJOC-ODLFYWEKSA-N 0 0 443.594 3.357 40 10 IGCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1N1CCCC1=O ZINC000020110625 556985298 /nfs/dbraw/zinc/98/52/98/556985298.db2.gz AGTYVJWBTBQWHQ-UHFFFAOYSA-N 0 0 443.569 3.291 40 10 IGCBRN CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC ZINC000409200087 556999555 /nfs/dbraw/zinc/99/95/55/556999555.db2.gz GRPBYQLXMBZOGH-GHXNOFRVSA-N 0 0 446.344 3.231 40 10 IGCBRN CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000008036084 557168885 /nfs/dbraw/zinc/16/88/85/557168885.db2.gz ZPFBYZXLZPIINH-SRCYTUNASA-N 0 0 449.551 3.305 40 10 IGCBRN CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@@H+]4Cc4ccccc4O)[n-]n3c(=O)c2C1 ZINC000100233978 557251828 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