smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)c3cc(=O)c(OCc4ccc(F)cc4)co3)CC2)cc1 ZINC000011856784 132340583 /nfs/dbraw/zinc/34/05/83/132340583.db2.gz YYGHDFWTNFTGEI-UHFFFAOYSA-N 0 0 438.455 3.329 50 10 IGCARN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)N2CCOCC2)cc1 ZINC000020603900 522243140 /nfs/dbraw/zinc/24/31/40/522243140.db2.gz GABAOKRJQHXJIM-HXUWFJFHSA-N 0 0 432.362 3.318 50 10 IGCARN CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000012554817 523266007 /nfs/dbraw/zinc/26/60/07/523266007.db2.gz NDUOIUSXVWVEPW-UHFFFAOYSA-N 0 0 430.448 3.243 50 10 IGCARN COc1ccc(CN2C(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)SC2=S)cc1 ZINC000012436674 524018610 /nfs/dbraw/zinc/01/86/10/524018610.db2.gz XPHHRBHKALUDKF-NXVVXOECSA-N 0 0 427.463 3.327 50 10 IGCARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 ZINC000012562973 524367708 /nfs/dbraw/zinc/36/77/08/524367708.db2.gz MPEXMEOBLOTWGM-UHFFFAOYSA-N 0 0 449.555 3.499 50 10 IGCARN COc1ccc(N2CCN(CN3c4ccccc4C4(O[C@H]5CCCC[C@@H]5O4)C3=O)CC2)cc1 ZINC000012420875 524425544 /nfs/dbraw/zinc/42/55/44/524425544.db2.gz VBBNJIKOMYXICX-ZEQRLZLVSA-N 0 0 449.551 3.332 50 10 IGCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)cc1 ZINC000012420895 524428743 /nfs/dbraw/zinc/42/87/43/524428743.db2.gz KLOBTYJWKQUCOZ-UHFFFAOYSA-N 0 0 430.448 3.234 50 10 IGCARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1C ZINC000022735506 525573309 /nfs/dbraw/zinc/57/33/09/525573309.db2.gz BFXJWECSNNUQOL-DEOSSOPVSA-N 0 0 443.613 3.038 50 10 IGCARN Cc1c2ccc([O-])c(C[NH+]3CCN(CCO)CC3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000020605087 525966671 /nfs/dbraw/zinc/96/66/71/525966671.db2.gz FCHWYWVABSFBEA-UHFFFAOYSA-N 0 0 428.916 3.237 50 10 IGCARN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCN(Cc2ccccc2)CC1 ZINC000020647338 526706689 /nfs/dbraw/zinc/70/66/89/526706689.db2.gz QBDZVOSUXMHGSJ-HMMYKYKNSA-N 0 0 437.590 3.232 50 10 IGCARN COc1ccc(N2CCN(C(=O)CCC(=O)N3CCSc4ccccc43)CC2)cc1 ZINC000009115913 536677034 /nfs/dbraw/zinc/67/70/34/536677034.db2.gz RMQZZLSGXAWFED-UHFFFAOYSA-N 0 0 425.554 3.263 50 10 IGCARN COc1ccc(N2CCN(C(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)CC2)cc1 ZINC000007907069 536681266 /nfs/dbraw/zinc/68/12/66/536681266.db2.gz RKVMANNVAKAKCV-NRFANRHFSA-N 0 0 429.586 3.087 50 10 IGCARN COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1 ZINC000010022416 536687292 /nfs/dbraw/zinc/68/72/92/536687292.db2.gz QGUOZDMDZBLKOT-VWLOTQADSA-N 0 0 443.547 3.385 50 10 IGCARN COC(=O)[C@@H](C)Oc1cc(O[C@@H](C)C(=O)OC)c2c(c1)oc(=O)cc2-c1ccccc1 ZINC000000634492 555516392 /nfs/dbraw/zinc/51/63/92/555516392.db2.gz CUFBSIXIFWUXGC-KGLIPLIRSA-N 0 0 426.421 3.341 50 10 IGCARN Cc1ccc(N(Cc2ccccc2O)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 ZINC000001462419 555700799 /nfs/dbraw/zinc/70/07/99/555700799.db2.gz UQGRLFFPWZBFIU-UHFFFAOYSA-N 0 0 436.489 3.079 50 10 IGCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001798274 555716587 /nfs/dbraw/zinc/71/65/87/555716587.db2.gz UNCANNSTANURBB-CPNJWEJPSA-N 0 0 425.466 3.476 50 10 IGCARN CN(C)c1ccc([C@@H]2[C@H](S(=O)(=O)NCc3cccc(C(F)(F)F)c3)CON2C)cc1 ZINC000034738680 555889321 /nfs/dbraw/zinc/88/93/21/555889321.db2.gz MNYHISJUWBAXLV-RTBURBONSA-N 0 0 443.491 3.178 50 10 IGCARN CCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000006481171 556091101 /nfs/dbraw/zinc/09/11/01/556091101.db2.gz IKTKGLKLMCNYQZ-MPMPPSQCSA-N 0 0 441.596 3.262 50 10 IGCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S ZINC000006821271 556105164 /nfs/dbraw/zinc/10/51/64/556105164.db2.gz ZEYGJCYCONWGSV-FRRXJZEGSA-N 0 0 432.571 3.143 50 10 IGCARN COc1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000008432703 556172187 /nfs/dbraw/zinc/17/21/87/556172187.db2.gz GGAYMMPUDMQRQN-IBGZPJMESA-N 0 0 433.430 3.168 50 10 IGCARN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(Cn2cncn2)cc1 ZINC000009189869 556252664 /nfs/dbraw/zinc/25/26/64/556252664.db2.gz JHDFRZWGNWXOMQ-JCMHNJIXSA-N 0 0 448.458 3.117 50 10 IGCARN CCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000013426872 556505920 /nfs/dbraw/zinc/50/59/20/556505920.db2.gz IKTKGLKLMCNYQZ-FMNVXAMXSA-N 0 0 441.596 3.262 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000013572310 556522938 /nfs/dbraw/zinc/52/29/38/556522938.db2.gz BKXBETLCHYVZNX-ZJYZBMPFSA-N 0 0 444.553 3.137 50 10 IGCARN COc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000016732962 556632223 /nfs/dbraw/zinc/63/22/23/556632223.db2.gz ANJHDUFDTIPIHK-WJDWOHSUSA-N 0 0 438.534 3.146 50 10 IGCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000016805138 556643411 /nfs/dbraw/zinc/64/34/11/556643411.db2.gz PZMASHSSYHBFRU-WREPLZKASA-N 0 0 444.582 3.285 50 10 IGCARN O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000010620483 556677907 /nfs/dbraw/zinc/67/79/07/556677907.db2.gz QGJKEYRHKFCEIA-UHFFFAOYSA-N 0 0 433.485 3.406 50 10 IGCARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncc(-c3ccccc3)n2C)C1=O ZINC000019355902 556745200 /nfs/dbraw/zinc/74/52/00/556745200.db2.gz BWGRIPIVEQSFHF-HSZRJFAPSA-N 0 0 449.536 3.068 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3cnc(N4CCOCC4)c4ccccc34)CC2)cc1 ZINC000033072991 556852555 /nfs/dbraw/zinc/85/25/55/556852555.db2.gz AAIINWFCEIFHHA-UHFFFAOYSA-N 0 0 432.524 3.042 50 10 IGCARN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCCN1CCOCC1 ZINC000020286916 557005456 /nfs/dbraw/zinc/00/54/56/557005456.db2.gz CFFUPPYCEMIPLI-CAPFRKAQSA-N 0 0 427.574 3.385 50 10 IGCARN O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3F)CC2)c1[O-])N1CCOCC1 ZINC000023935940 557126624 /nfs/dbraw/zinc/12/66/24/557126624.db2.gz JNIQRTRNQKWWLC-UHFFFAOYSA-N 0 0 449.526 3.479 50 10 IGCARN COc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000101064212 557219295 /nfs/dbraw/zinc/21/92/95/557219295.db2.gz CNCJVMCKYBVHRF-XJUOHMSHSA-N 0 0 430.460 3.448 50 10 IGCARN O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(Cc2c(O)ccc3ccccc32)CC1 ZINC000025719083 557223311 /nfs/dbraw/zinc/22/33/11/557223311.db2.gz BTYPWDMEKRSCJV-UHFFFAOYSA-N 0 0 436.455 3.469 50 10 IGCARN COCCCNC=C1C(=O)N(c2ccc(Br)cc2Br)N=C1C ZINC000100147461 557334993 /nfs/dbraw/zinc/33/49/93/557334993.db2.gz XYEGZOCCWBPGMG-XFXZXTDPSA-N 0 0 431.128 3.444 50 10 IGCARN COc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O ZINC000102732449 557371832 /nfs/dbraw/zinc/37/18/32/557371832.db2.gz CNCJVMCKYBVHRF-QZNHQXDQSA-N 0 0 430.460 3.448 50 10 IGCARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3cc4c(cc3OC)OCO4)C2=O)nc1C ZINC000009144716 560211047 /nfs/dbraw/zinc/21/10/47/560211047.db2.gz AGGSPYHTWXCJLF-AWNIVKPZSA-N 0 0 429.454 3.172 50 10 biogenic,in-vitro IGCARN C[C@@H]1Cc2cc(S(=O)(=O)NCc3ccc(N(C)C)cc3)ccc2N1C(=O)C1CCC1 ZINC000006899791 562948547 /nfs/dbraw/zinc/94/85/47/562948547.db2.gz CSMBKRZRHXRDOG-MRXNPFEDSA-N 0 0 427.570 3.309 50 10 IGCARN Cc1cc(C(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000008671416 562960864 /nfs/dbraw/zinc/96/08/64/562960864.db2.gz NJEHEIBYRBXDAQ-CYBMUJFWSA-N 0 0 433.411 3.076 50 10 IGCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946261 563142905 /nfs/dbraw/zinc/14/29/05/563142905.db2.gz OSLCDANVRRUXPZ-NRFANRHFSA-N 0 0 449.507 3.310 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1O ZINC000001237754 568774287 /nfs/dbraw/zinc/77/42/87/568774287.db2.gz XOIWPLXCYXPKLH-YVLHZVERSA-N 0 0 428.491 3.351 50 10 IGCARN Cc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C)C3=O)C2=O)c(C)c1 ZINC000016805253 568792953 /nfs/dbraw/zinc/79/29/53/568792953.db2.gz AMPAMBGAXACXLB-HNENSFHCSA-N 0 0 437.546 3.490 50 10 IGCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000001439581 568804605 /nfs/dbraw/zinc/80/46/05/568804605.db2.gz SPLMGCCSDHTFKI-UHFFFAOYSA-N 0 0 437.304 3.495 50 10 IGCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cc(Cl)ccc4C)n3)CC2)cc1 ZINC000054147212 568923418 /nfs/dbraw/zinc/92/34/18/568923418.db2.gz RXXRBMXBIVMXQC-UHFFFAOYSA-N 0 0 439.951 3.490 50 10 IGCARN COc1ccc(N2CCN(C(=O)COc3ccc(-c4nnc5n4CCCC5)cc3)CC2)cc1 ZINC000169755552 569093524 /nfs/dbraw/zinc/09/35/24/569093524.db2.gz UROYXNQJQRHZAM-UHFFFAOYSA-N 0 0 447.539 3.018 50 10 IGCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]23)cc1 ZINC000138695157 569105783 /nfs/dbraw/zinc/10/57/83/569105783.db2.gz BQFAYGIRZCZVDC-HBMCJLEFSA-N 0 0 429.472 3.428 50 10 IGCARN CCOc1ccc(NC(=O)c2cnc(N3CCN(c4ccc(OC)cc4)CC3)nc2N)cc1 ZINC000065154844 569112378 /nfs/dbraw/zinc/11/23/78/569112378.db2.gz HLZQGAUGZRGEHS-UHFFFAOYSA-N 0 0 448.527 3.045 50 10 IGCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccccc4OC)cs3)CC2)cc1 ZINC000065211507 569116425 /nfs/dbraw/zinc/11/64/25/569116425.db2.gz AITDJKZSHMIGNV-UHFFFAOYSA-N 0 0 438.553 3.417 50 10 IGCARN CCc1nc(-c2cccnc2N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)no1 ZINC000065227821 569117517 /nfs/dbraw/zinc/11/75/17/569117517.db2.gz SDLDVOBOZNWSOI-GOSISDBHSA-N 0 0 434.544 3.293 50 10 IGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nnc(C5CCC5)o4)co3)CC2)cc1 ZINC000065246667 569121893 /nfs/dbraw/zinc/12/18/93/569121893.db2.gz CFFNIZGDSHDURL-UHFFFAOYSA-N 0 0 444.513 3.117 50 10 IGCARN CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1ccc(N2CCC(CO)CC2)cc1)C(C)(C)C ZINC000089621402 569159988 /nfs/dbraw/zinc/15/99/88/569159988.db2.gz XVWHRYFZKUFJRM-FQEVSTJZSA-N 0 0 433.593 3.451 50 10 IGCARN COc1ccc(CCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000016838288 569162803 /nfs/dbraw/zinc/16/28/03/569162803.db2.gz FTOIVMJUPGVDFP-RUZDIDTESA-N 0 0 437.584 3.200 50 10 IGCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1cccc(C)c1 ZINC000020206338 569355868 /nfs/dbraw/zinc/35/58/68/569355868.db2.gz PKVCKDNYJWOOSG-QNMDCZIWSA-N 0 0 441.538 3.024 50 10 IGCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=N)N21 ZINC000020205707 569355951 /nfs/dbraw/zinc/35/59/51/569355951.db2.gz NVHCMYIDLUTEKG-KWJVRTRQSA-N 0 0 434.886 3.221 50 10 IGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1c(C)cccc1C ZINC000002978010 569433672 /nfs/dbraw/zinc/43/36/72/569433672.db2.gz WPBAGYLBROLRAO-UHFFFAOYSA-N 0 0 440.521 3.074 50 10 IGCARN CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000003252401 569442992 /nfs/dbraw/zinc/44/29/92/569442992.db2.gz IKMRJJCQUJQAOP-UHFFFAOYSA-N 0 0 446.532 3.488 50 10 IGCARN CCNc1nc2nnc(SCC(=O)c3cccc(C(F)(F)F)c3)n2c(NCC)n1 ZINC000003274823 569443713 /nfs/dbraw/zinc/44/37/13/569443713.db2.gz QTTDZSVHUQJHEG-UHFFFAOYSA-N 0 0 425.440 3.377 50 10 IGCARN CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)cc2)CC1 ZINC000058159220 569449116 /nfs/dbraw/zinc/44/91/16/569449116.db2.gz APCDOGBUSPZIGW-UHFFFAOYSA-N 0 0 441.597 3.420 50 10 IGCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000004088962 569458789 /nfs/dbraw/zinc/45/87/89/569458789.db2.gz AADFPGDAPCFCEB-DXIQSLLYSA-N 0 0 441.509 3.442 50 10 IGCARN COc1ccc(N2C(=O)/C(=C3\c4ccccc4N(C(C)=O)C3=O)SC2=S)c(OC)c1 ZINC000008821623 569477114 /nfs/dbraw/zinc/47/71/14/569477114.db2.gz SQSPCIRCONKBQN-ZCXUNETKSA-N 0 0 440.502 3.373 50 10 IGCARN CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009138920 569507184 /nfs/dbraw/zinc/50/71/84/569507184.db2.gz ZUVYEAVRRKFNIW-UHFFFAOYSA-N 0 0 432.457 3.374 50 10 IGCARN O=C(CN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S)NCCCn1ccnc1 ZINC000009187697 569510383 /nfs/dbraw/zinc/51/03/83/569510383.db2.gz LJODUCMYPMOMFO-LSQIQBGYSA-N 0 0 446.985 3.414 50 10 IGCARN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000009348346 569524435 /nfs/dbraw/zinc/52/44/35/569524435.db2.gz WLGMICKLCKTWOF-FDIDITGRSA-N 0 0 430.526 3.480 50 10 IGCARN Cc1cc(-c2csc(NC[C@@H]3CCCO3)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000010036335 569577434 /nfs/dbraw/zinc/57/74/34/569577434.db2.gz SSDNNRWKRRFHRD-INIZCTEOSA-N 0 0 432.571 3.456 50 10 IGCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2)N2CCc3ccccc32)cc1 ZINC000010188408 569578863 /nfs/dbraw/zinc/57/88/63/569578863.db2.gz JHBTXZRLUOSJBE-RUZDIDTESA-N 0 0 442.563 3.289 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=CSCCO3)CC2)cc1 ZINC000009738762 132328041 /nfs/dbraw/zinc/32/80/41/132328041.db2.gz CWHOQXSDRYBWBT-UHFFFAOYSA-N 0 0 439.537 3.201 50 10 IGCARN COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1 ZINC000013688586 132353578 /nfs/dbraw/zinc/35/35/78/132353578.db2.gz YOSNBZWZDRAEPE-IBGZPJMESA-N 0 0 433.430 3.168 50 10 IGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1cc(C)ccc1C ZINC000022229105 520691938 /nfs/dbraw/zinc/69/19/38/520691938.db2.gz FFFUCOYTYVBDGR-UHFFFAOYSA-N 0 0 440.521 3.074 50 10 IGCARN CC1CCN(C(=O)[C@H]2c3ccccc3CCN2CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000033312905 520989223 /nfs/dbraw/zinc/98/92/23/520989223.db2.gz JVUDIKOGHINOKR-AREMUKBSSA-N 0 0 448.611 3.227 50 10 IGCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OC)c1OC ZINC000033402997 521958439 /nfs/dbraw/zinc/95/84/39/521958439.db2.gz MGUIVBIWTSQZMH-LFIBNONCSA-N 0 0 430.507 3.259 50 10 IGCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(C)cc1)C(=O)NC(C)C ZINC000035960624 523652581 /nfs/dbraw/zinc/65/25/81/523652581.db2.gz CSKYVHUXKYUAIK-JOCHJYFZSA-N 0 0 439.560 3.078 50 10 IGCARN COc1ccc(N2CCN(CN3c4ccccc4C4(O[C@@H]5CCCC[C@H]5O4)C3=O)CC2)cc1 ZINC000012420877 524426206 /nfs/dbraw/zinc/42/62/06/524426206.db2.gz VBBNJIKOMYXICX-DNQXCXABSA-N 0 0 449.551 3.332 50 10 IGCARN Cc1ccc(NC(=O)CNC(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1C ZINC000035673299 525060843 /nfs/dbraw/zinc/06/08/43/525060843.db2.gz AEENUCDMXXNCHM-WOJGMQOQSA-N 0 0 439.562 3.260 50 10 IGCARN Cc1c(C)n(-c2ccccc2)c2ncn(CC(=O)NCc3ccc(N(C)C)cc3)c(=O)c12 ZINC000020947150 525679206 /nfs/dbraw/zinc/67/92/06/525679206.db2.gz XSKQTDKTLSIENX-UHFFFAOYSA-N 0 0 429.524 3.186 50 10 IGCARN COc1cccc(-c2nn(Cc3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000012814612 525731460 /nfs/dbraw/zinc/73/14/60/525731460.db2.gz PYNZNKXIDASSPJ-UHFFFAOYSA-N 0 0 430.464 3.041 50 10 IGCARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCSCC2)SC1=S ZINC000002328178 535064962 /nfs/dbraw/zinc/06/49/62/535064962.db2.gz 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COc1ccc(N2CCN(C(=O)COC(=O)Cc3c(C)nc4ccccc4c3C)CC2)cc1 ZINC000009492682 132319436 /nfs/dbraw/zinc/31/94/36/132319436.db2.gz HLBZUWJEVYIJGG-UHFFFAOYSA-N 0 0 447.535 3.295 50 10 IGCARN CN(C)c1ccc(/C=C(\C(=O)N2CCN(c3ccccc3)CC2)n2ccccc2=O)cc1 ZINC000009553855 132321365 /nfs/dbraw/zinc/32/13/65/132321365.db2.gz IVWLQGAKVMOWHW-HIXSDJFHSA-N 0 0 428.536 3.261 50 10 IGCARN CCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1OCC ZINC000020603885 520909444 /nfs/dbraw/zinc/90/94/44/520909444.db2.gz WVOHYWDVFBPNDB-QFIPXVFZSA-N 0 0 441.572 3.353 50 10 IGCARN CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000012363931 521515386 /nfs/dbraw/zinc/51/53/86/521515386.db2.gz HASYRNLGGHLAGK-GHRIWEEISA-N 0 0 445.928 3.333 50 10 IGCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000020236889 521946642 /nfs/dbraw/zinc/94/66/42/521946642.db2.gz CDRYCJRFUCERJI-BACRUHDASA-N 0 0 433.420 3.453 50 10 IGCARN CN(C)c1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN32)cc1 ZINC000012592745 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COC(=O)c1ccc(C(=O)OC)c(NC=C2SC(=S)N(Cc3ccco3)C2=O)c1 ZINC000102480564 557330537 /nfs/dbraw/zinc/33/05/37/557330537.db2.gz YHLXFXNPWFMQPP-OQLLNIDSSA-N 0 0 432.479 3.167 50 10 IGCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 ZINC000001096998 568658899 /nfs/dbraw/zinc/65/88/99/568658899.db2.gz LRYKOCZQMFFIEX-WJDWOHSUSA-N 0 0 426.856 3.318 50 10 IGCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1F ZINC000001193335 568736762 /nfs/dbraw/zinc/73/67/62/568736762.db2.gz ANVPLHDOSIGYOV-UHFFFAOYSA-N 0 0 435.274 3.082 50 10 IGCARN COc1ccc(N2CCN([C@H](CNC(=O)C(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000015882021 568856314 /nfs/dbraw/zinc/85/63/14/568856314.db2.gz SULSYGXTXQZKQK-OAQYLSRUSA-N 0 0 439.556 3.450 50 10 IGCARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729521 568903835 /nfs/dbraw/zinc/90/38/35/568903835.db2.gz XCWVAJZSIFBNNM-HIFRSBDPSA-N 0 0 426.900 3.495 50 10 IGCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 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COCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000040221232 569496521 /nfs/dbraw/zinc/49/65/21/569496521.db2.gz PCDBDZOZKXLPLJ-SSZFMOIBSA-N 0 0 439.518 3.334 50 10 IGCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccccc1C ZINC000009144553 569507329 /nfs/dbraw/zinc/50/73/29/569507329.db2.gz VYSKDNKWOQATSN-UHFFFAOYSA-N 0 0 438.480 3.285 50 10 IGCARN COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(N(C)C)cc2)c(OC)c1 ZINC000009290931 569519801 /nfs/dbraw/zinc/51/98/01/569519801.db2.gz XZWKTUISCHJILV-OAQYLSRUSA-N 0 0 434.500 3.289 50 10 IGCARN COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000009290935 569519834 /nfs/dbraw/zinc/51/98/34/569519834.db2.gz LWUQITIZDJOJGJ-OAQYLSRUSA-N 0 0 434.500 3.289 50 10 IGCARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000009371053 569526930 /nfs/dbraw/zinc/52/69/30/569526930.db2.gz BPYSPHOCVLMALG-BQUCVHFLSA-N 0 0 439.585 3.131 50 10 IGCARN COc1ccc2c(/C=C3\SC(=S)N(NC(=O)c4ccccc4O)C3=O)c[nH]c2c1 ZINC000009419224 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Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000014692221 524217014 /nfs/dbraw/zinc/21/70/14/524217014.db2.gz BQUMYYYKBNXVHL-UHFFFAOYSA-N 0 0 441.528 3.380 50 10 IGCARN Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1C ZINC000022665923 524322899 /nfs/dbraw/zinc/32/28/99/524322899.db2.gz ANYJFJIDCVLAOD-JOCHJYFZSA-N 0 0 431.602 3.030 50 10 IGCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=N)S1 ZINC000020207576 525100640 /nfs/dbraw/zinc/10/06/40/525100640.db2.gz BZKAUGGKAQRZAM-KBVRANJKSA-N 0 0 434.886 3.221 50 10 IGCARN CCOC(=O)c1c2c(sc1NC(=O)[C@H]1CC(=O)NN1Cc1ccccc1)CCCC2 ZINC000001113668 555633128 /nfs/dbraw/zinc/63/31/28/555633128.db2.gz XQVUMBLBXGCAQB-MRXNPFEDSA-N 0 0 427.526 3.048 50 10 IGCARN COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc(C)cs3)C2=O)cc1 ZINC000001772044 555713703 /nfs/dbraw/zinc/71/37/03/555713703.db2.gz KQYIRRKEOSMXKI-ZROIWOOFSA-N 0 0 447.563 3.468 50 10 IGCARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000001782576 555714962 /nfs/dbraw/zinc/71/49/62/555714962.db2.gz RLXMTOKYZXTEAX-QINSGFPZSA-N 0 0 432.571 3.063 50 10 IGCARN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCSCC2)SC1=S ZINC000034704439 555821587 /nfs/dbraw/zinc/82/15/87/555821587.db2.gz QQEIRSTWWBNNFL-MLJWKTOOSA-N 0 0 446.623 3.247 50 10 IGCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1 ZINC000002811702 555827656 /nfs/dbraw/zinc/82/76/56/555827656.db2.gz YMHDVTOJDCLJMR-GZTJUZNOSA-N 0 0 426.454 3.022 50 10 IGCARN COc1ccc2[nH]cc(/C=C3\SC(=S)N(NC(=O)c4ccc(O)cc4)C3=O)c2c1 ZINC000013688005 556277755 /nfs/dbraw/zinc/27/77/55/556277755.db2.gz DBODITHHKCCKHV-IUXPMGMMSA-N 0 0 425.491 3.428 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3c(=O)cc(C)n(C)c3Cc3ccccc3F)CC2)cc1 ZINC000011910610 556374953 /nfs/dbraw/zinc/37/49/53/556374953.db2.gz KZZYIRXCSVIRPE-UHFFFAOYSA-N 0 0 449.526 3.395 50 10 IGCARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC[C@H]3CCO)C2=O)c1 ZINC000013574222 556524600 /nfs/dbraw/zinc/52/46/00/556524600.db2.gz 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COc1ccc(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2)cc1 ZINC000009738430 132328074 /nfs/dbraw/zinc/32/80/74/132328074.db2.gz FTWSXQYROLSDFP-UHFFFAOYSA-N 0 0 439.537 3.201 50 10 IGCARN CC(C)CN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000033914502 519718983 /nfs/dbraw/zinc/71/89/83/519718983.db2.gz SVVFDFDHZWWONH-KNGSKEOJSA-N 0 0 444.582 3.143 50 10 IGCARN CCOC(=O)C1=C(COC(=O)c2cc(C)n(-c3ccccc3)c2C)NC(=O)N[C@@H]1CC ZINC000012536381 520521775 /nfs/dbraw/zinc/52/17/75/520521775.db2.gz KFEKXTWWXDNLQL-GOSISDBHSA-N 0 0 425.485 3.160 50 10 IGCARN CCCCN1C(=O)/C(=C\c2c(NCCCOC)nc3ccccn3c2=O)SC1=S ZINC000033436450 520556707 /nfs/dbraw/zinc/55/67/07/520556707.db2.gz RSHXSUOUSMJXNW-FYWRMAATSA-N 0 0 432.571 3.144 50 10 IGCARN COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)NC(C)C)cc1 ZINC000012466824 522871534 /nfs/dbraw/zinc/87/15/34/522871534.db2.gz AETZCWSHWSKUJR-STZFKDTASA-N 0 0 434.492 3.467 50 10 IGCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4nc5cccnc5s4)C3)CC2)cc1 ZINC000035505094 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COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061943439 556762523 /nfs/dbraw/zinc/76/25/23/556762523.db2.gz NTQRMHAVZVAVFZ-MRXNPFEDSA-N 0 0 436.512 3.112 50 10 IGCARN Cc1ccn2cc(CNC(=O)NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc2c1 ZINC000058224747 556773564 /nfs/dbraw/zinc/77/35/64/556773564.db2.gz IFIKMKRDWYQKNI-UHFFFAOYSA-N 0 0 447.461 3.498 50 10 IGCARN CC(C)[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000043730536 556981025 /nfs/dbraw/zinc/98/10/25/556981025.db2.gz ROZSAQRUGNDIAV-NRRRNAOQSA-N 0 0 444.578 3.225 50 10 IGCARN CCOc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1OCC ZINC000023055776 557060873 /nfs/dbraw/zinc/06/08/73/557060873.db2.gz DQKNVEFCZYVYLZ-UHFFFAOYSA-N 0 0 448.950 3.310 50 10 IGCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000145644756 557182554 /nfs/dbraw/zinc/18/25/54/557182554.db2.gz AADFPGDAPCFCEB-WOIUINJBSA-N 0 0 441.509 3.442 50 10 IGCARN CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C(C)C)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101057369 557217246 /nfs/dbraw/zinc/21/72/46/557217246.db2.gz AGMQOTOFXQLJCG-PWRODBHTSA-N 0 0 446.503 3.027 50 10 IGCARN CCOC(=O)CCCNC(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000011641959 557219203 /nfs/dbraw/zinc/21/92/03/557219203.db2.gz NHASEEQTHFFQFM-GOSISDBHSA-N 0 0 431.558 3.281 50 10 IGCARN COc1ccc2c3c(n(NC(=O)c4ccc(O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404907 557248231 /nfs/dbraw/zinc/24/82/31/557248231.db2.gz LOZYBNHXVVDBCG-UHFFFAOYSA-N 0 0 442.427 3.320 50 10 IGCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3nc(C)cs3)C2=O)cc1OC ZINC000027530630 557264092 /nfs/dbraw/zinc/26/40/92/557264092.db2.gz OQNWUNVNMHAAEZ-VGOFMYFVSA-N 0 0 435.552 3.309 50 10 IGCARN COC(=O)/C=C1/SC(N2N=C(c3cccc4ccccc43)C[C@]2(O)C(F)(F)F)=NC1=O ZINC000033429050 557396763 /nfs/dbraw/zinc/39/67/63/557396763.db2.gz CBXWMEJWFMNIMI-POUQMFDLSA-N 0 0 449.410 3.187 50 10 IGCARN CN(C)c1ccc([C@H]2[C@@H](S(=O)(=O)NCc3cccc(C(F)(F)F)c3)CON2C)cc1 ZINC000105049667 557473830 /nfs/dbraw/zinc/47/38/30/557473830.db2.gz MNYHISJUWBAXLV-OALUTQOASA-N 0 0 443.491 3.178 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(CC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003462982 562936171 /nfs/dbraw/zinc/93/61/71/562936171.db2.gz SIDUQRGWAAKLHH-QHCPKHFHSA-N 0 0 425.485 3.362 50 10 aggregator IGCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)c(OC)c1 ZINC000001299828 568779023 /nfs/dbraw/zinc/77/90/23/568779023.db2.gz CECGMFKHGSQFKO-YVLHZVERSA-N 0 0 430.507 3.259 50 10 IGCARN CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)cc1 ZINC000016156247 568872105 /nfs/dbraw/zinc/87/21/05/568872105.db2.gz NRIWEOXJUNHZBU-GQECEEOXSA-N 0 0 432.527 3.224 50 10 IGCARN CSc1cccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000065096334 569104057 /nfs/dbraw/zinc/10/40/57/569104057.db2.gz PJPIJCIXAKBNEK-UHFFFAOYSA-N 0 0 434.514 3.173 50 10 IGCARN Cc1cc(-c2nnc(C3CC3)o2)c(C)n1CC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000065194753 569114789 /nfs/dbraw/zinc/11/47/89/569114789.db2.gz VXDUYRRXQIKVDG-UHFFFAOYSA-N 0 0 435.528 3.185 50 10 IGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+][C@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002105754 569181092 /nfs/dbraw/zinc/18/10/92/569181092.db2.gz GQCXRYVIADMJCP-MRXNPFEDSA-N 0 0 434.489 3.045 50 10 IGCARN COc1ccc2c3ccc(OCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)cc3oc(=O)c2c1 ZINC000002110645 569181962 /nfs/dbraw/zinc/18/19/62/569181962.db2.gz JBMCOTJEJYLIDL-PUAOIOHZSA-N 0 0 437.492 3.487 50 10 IGCARN CCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(OC)c(OC)cc1OC ZINC000027520542 569218139 /nfs/dbraw/zinc/21/81/39/569218139.db2.gz SWQMQCHRLPNCEO-YBEGLDIGSA-N 0 0 427.413 3.401 50 10 IGCARN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1 ZINC000002338260 569274892 /nfs/dbraw/zinc/27/48/92/569274892.db2.gz YTPIUKMYXMXLJE-PDGQHHTCSA-N 0 0 437.448 3.368 50 10 IGCARN COc1ccc(N2CCN(CC3=CC(C)(C)N4C(=O)C(=O)c5cc(OC)cc3c54)CC2)cc1 ZINC000253495989 569283206 /nfs/dbraw/zinc/28/32/06/569283206.db2.gz 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O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N(CCO)c1ccccc1 ZINC000008819278 569477078 /nfs/dbraw/zinc/47/70/78/569477078.db2.gz ZWXOJOMVATXTCD-NBVRZTHBSA-N 0 0 430.526 3.443 50 10 IGCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nc(C)cs3)C2=O)cc1OC ZINC000008819407 569477093 /nfs/dbraw/zinc/47/70/93/569477093.db2.gz OQNWUNVNMHAAEZ-AUWJEWJLSA-N 0 0 435.552 3.309 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccccn1 ZINC000009221435 569512620 /nfs/dbraw/zinc/51/26/20/569512620.db2.gz HYRKRYNQRYMCAT-RUZDIDTESA-N 0 0 428.492 3.455 50 10 IGCARN COc1ccccc1/C=C1\SC(=S)N(CCCC(=O)N2CCCC[C@@H]2CCO)C1=O ZINC000009429244 569533678 /nfs/dbraw/zinc/53/36/78/569533678.db2.gz RVBIOCKGUAHMDF-JFPYRBRCSA-N 0 0 448.610 3.440 50 10 IGCARN Cn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1C(F)(F)F ZINC000009544290 569545984 /nfs/dbraw/zinc/54/59/84/569545984.db2.gz GXQHBJXSMVLDCZ-UHFFFAOYSA-N 0 0 446.410 3.340 50 10 IGCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)CCn3c(C)csc3=O)c2C)cc1 ZINC000010022032 569577204 /nfs/dbraw/zinc/57/72/04/569577204.db2.gz JGZLWHHKSCBQGS-UHFFFAOYSA-N 0 0 428.510 3.451 50 10 IGCARN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]([NH2+]CCc1ccccc1)C(=O)[O-])CCCC2 ZINC000010434193 569582154 /nfs/dbraw/zinc/58/21/54/569582154.db2.gz JBFAWVSYBFPUFE-QGZVFWFLSA-N 0 0 444.553 3.418 50 10 IGCARN COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009646403 132324790 /nfs/dbraw/zinc/32/47/90/132324790.db2.gz LXPRYEWPDASNMC-UHFFFAOYSA-N 0 0 446.550 3.207 50 10 IGCARN O=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1C[C@H]1CCCO1 ZINC000010233265 132335131 /nfs/dbraw/zinc/33/51/31/132335131.db2.gz KCTLDGGGNQAOFL-MCRQTXEHSA-N 0 0 441.578 3.452 50 10 IGCARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000035962104 521089815 /nfs/dbraw/zinc/08/98/15/521089815.db2.gz FKKXBTPUWFTFIC-HXUWFJFHSA-N 0 0 430.936 3.241 50 10 IGCARN CN(C)c1ccc(CN2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)cc1 ZINC000034678031 522181818 /nfs/dbraw/zinc/18/18/18/522181818.db2.gz YHPWVBZHLNJSCG-UHFFFAOYSA-N 0 0 437.519 3.450 50 10 IGCARN CCc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000041252473 523855955 /nfs/dbraw/zinc/85/59/55/523855955.db2.gz QUOBBEUESZRDPE-UHFFFAOYSA-N 0 0 446.551 3.220 50 10 IGCARN COc1ccc(N2CCN(C(=O)CC3CCN(C(=O)c4[nH]c(C)cc4C)CC3)CC2)cc1 ZINC000033024339 524408960 /nfs/dbraw/zinc/40/89/60/524408960.db2.gz JRNMAUJKXHLJCM-UHFFFAOYSA-N 0 0 438.572 3.231 50 10 IGCARN CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000009427917 535426043 /nfs/dbraw/zinc/42/60/43/535426043.db2.gz DOFJGKPNXGYWPQ-RSCROXIHSA-N 0 0 428.583 3.398 50 10 IGCARN CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000009345304 536305708 /nfs/dbraw/zinc/30/57/08/536305708.db2.gz IVGUYQZHSKWOEX-ATVHPVEESA-N 0 0 434.546 3.088 50 10 IGCARN COc1ccc(N2CCN(C(=O)COCc3cc(-c4ccc(F)cc4)on3)CC2)cc1 ZINC000009436305 536682564 /nfs/dbraw/zinc/68/25/64/536682564.db2.gz JJRZPOUIPBUUEH-UHFFFAOYSA-N 0 0 425.460 3.355 50 10 IGCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc1OC ZINC000001230974 555686617 /nfs/dbraw/zinc/68/66/17/555686617.db2.gz SEQGNRUSDSRUOS-LICLKQGHSA-N 0 0 430.507 3.249 50 10 IGCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000004174655 555972988 /nfs/dbraw/zinc/97/29/88/555972988.db2.gz PJUHGQBHTGXSOL-BHIFYINESA-N 0 0 437.451 3.377 50 10 IGCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000008451344 556182257 /nfs/dbraw/zinc/18/22/57/556182257.db2.gz GYWLRINBUYILCT-QGMBQPNBSA-N 0 0 428.466 3.422 50 10 IGCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000013548221 556514686 /nfs/dbraw/zinc/51/46/86/556514686.db2.gz VNPVKNYCEZFQGL-OKSBFYSISA-N 0 0 446.619 3.449 50 10 IGCARN COc1cccc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)c1 ZINC000013574373 556524679 /nfs/dbraw/zinc/52/46/79/556524679.db2.gz XRWRTVQJGXKDIA-RGEXLXHISA-N 0 0 442.562 3.351 50 10 IGCARN O=C(CN1CCC(=O)Nc2cc(F)ccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000072308952 556568366 /nfs/dbraw/zinc/56/83/66/556568366.db2.gz CQVDVFYMDJDXTM-UHFFFAOYSA-N 0 0 443.434 3.388 50 10 IGCARN Cc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000036077571 556592602 /nfs/dbraw/zinc/59/26/02/556592602.db2.gz ZGSCRSIKUAOTKE-YADHBBJMSA-N 0 0 428.554 3.109 50 10 IGCARN Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)c(C)c1C ZINC000072312977 556688453 /nfs/dbraw/zinc/68/84/53/556688453.db2.gz JSFXNILSIZJMCI-UHFFFAOYSA-N 0 0 436.599 3.264 50 10 IGCARN CN(Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1ccccc1O ZINC000055100380 556734630 /nfs/dbraw/zinc/73/46/30/556734630.db2.gz RYYYAKFNVIBTBH-LJQANCHMSA-N 0 0 425.558 3.482 50 10 IGCARN CCOc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4ccc(OC)cc4)CN3C2=O)cc1 ZINC000072332988 556751407 /nfs/dbraw/zinc/75/14/07/556751407.db2.gz OYSZJDQKSQWPIA-IBGZPJMESA-N 0 0 440.525 3.158 50 10 IGCARN CCOC(=O)c1[nH]c(CN2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C ZINC000058126786 556759723 /nfs/dbraw/zinc/75/97/23/556759723.db2.gz 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COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCCOC(C)C ZINC000101834042 557295728 /nfs/dbraw/zinc/29/57/28/557295728.db2.gz JBSNQXBNMGQNSS-XMHGGMMESA-N 0 0 430.530 3.241 50 10 IGCARN COc1ccc(N2CCN(C(=O)CN3C(=O)COc4cc(C(C)(C)C)ccc43)CC2)cc1 ZINC000051316214 557463949 /nfs/dbraw/zinc/46/39/49/557463949.db2.gz XGBIGUWJFIMVDW-UHFFFAOYSA-N 0 0 437.540 3.067 50 10 IGCARN Cc1ccc(CN2CCCn3nc(C(=O)NCc4ccc(N(C)C)cc4)cc3C2=O)cc1 ZINC000008608927 562957531 /nfs/dbraw/zinc/95/75/31/562957531.db2.gz RWLMZHOGVZAPOR-UHFFFAOYSA-N 0 0 431.540 3.234 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1 ZINC000009187672 562967982 /nfs/dbraw/zinc/96/79/82/562967982.db2.gz FVRGPEVGUYERKB-VBKFSLOCSA-N 0 0 434.974 3.334 50 10 IGCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001062094 568655761 /nfs/dbraw/zinc/65/57/61/568655761.db2.gz IKRKEEULRHNOJB-UHFFFAOYSA-N 0 0 439.424 3.006 50 10 IGCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)C(C(=O)OC)=C2C)cc1 ZINC000001162556 568664578 /nfs/dbraw/zinc/66/45/78/568664578.db2.gz OZNYKTUKESRVDK-WQRHYEAKSA-N 0 0 435.432 3.469 50 10 IGCARN Cc1c(Cc2ccccc2Cl)c(=O)nc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n21 ZINC000026842620 568917982 /nfs/dbraw/zinc/91/79/82/568917982.db2.gz RQKBWDWNWBOZIF-NDENLUEZSA-N 0 0 437.952 3.283 50 10 IGCARN CN(C)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000001958831 568923828 /nfs/dbraw/zinc/92/38/28/568923828.db2.gz RNTYPIVFVMLSCU-LFIBNONCSA-N 0 0 428.495 3.207 50 10 IGCARN COc1cc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)cc(OC)c1OC ZINC000065096210 569104120 /nfs/dbraw/zinc/10/41/20/569104120.db2.gz UHIARJVLHSFLSO-UHFFFAOYSA-N 0 0 444.509 3.102 50 10 IGCARN CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000089919343 569167771 /nfs/dbraw/zinc/16/77/71/569167771.db2.gz UIFJSZIGMHLFPS-DEOSSOPVSA-N 0 0 431.577 3.301 50 10 IGCARN Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1ccc(C)c(I)c1 ZINC000002208483 569194017 /nfs/dbraw/zinc/19/40/17/569194017.db2.gz QAOXWRWUOBVWIV-VIZOYTHASA-N 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COc1ccc(N2CCN(CCNC(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000056997214 569428771 /nfs/dbraw/zinc/42/87/71/569428771.db2.gz XTRAYWCKPPFMIB-UHFFFAOYSA-N 0 0 438.355 3.319 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)CC2)cc1 ZINC000002957394 569432516 /nfs/dbraw/zinc/43/25/16/569432516.db2.gz QKDGKCZLYZEJQQ-UHFFFAOYSA-N 0 0 448.910 3.472 50 10 IGCARN CCOC(=O)CCc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O ZINC000008764498 569474624 /nfs/dbraw/zinc/47/46/24/569474624.db2.gz BRMJFPSKBOGHMO-UHFFFAOYSA-N 0 0 439.464 3.321 50 10 IGCARN CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3O)C2)c1 ZINC000009126921 569505097 /nfs/dbraw/zinc/50/50/97/569505097.db2.gz BCCIIFOEGMNFOM-GOSISDBHSA-N 0 0 425.466 3.348 50 10 IGCARN CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccccc3O)C2)c1 ZINC000009126920 569505130 /nfs/dbraw/zinc/50/51/30/569505130.db2.gz BCCIIFOEGMNFOM-SFHVURJKSA-N 0 0 425.466 3.348 50 10 IGCARN C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1)C(=O)NC1CCCCC1 ZINC000009191874 569510675 /nfs/dbraw/zinc/51/06/75/569510675.db2.gz BMJHISLTVIWGMO-HNNXBMFYSA-N 0 0 446.525 3.432 50 10 IGCARN CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(C)c3C)N(CC(=O)OC)C2=S)cc1 ZINC000009296100 569520399 /nfs/dbraw/zinc/52/03/99/569520399.db2.gz IQNFNTNKUCCXPH-UNOMPAQXSA-N 0 0 427.526 3.188 50 10 IGCARN CN(C)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000009372933 569526953 /nfs/dbraw/zinc/52/69/53/569526953.db2.gz HJDKAEGCZQRXFB-UHFFFAOYSA-N 0 0 428.444 3.324 50 10 IGCARN Cc1cc(C(=O)CN2CCC[C@@H]2c2cccn2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009847578 569571208 /nfs/dbraw/zinc/57/12/08/569571208.db2.gz ZHHSVNTVHZQTDJ-JOCHJYFZSA-N 0 0 440.569 3.100 50 10 IGCARN Cc1cc(-c2csc(NC[C@H]3CCCO3)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009872568 569572518 /nfs/dbraw/zinc/57/25/18/569572518.db2.gz SSDNNRWKRRFHRD-MRXNPFEDSA-N 0 0 432.571 3.456 50 10 IGCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCC2)N2CCc3ccccc32)cc1 ZINC000010188410 569578895 /nfs/dbraw/zinc/57/88/95/569578895.db2.gz SCZPKLGJKUKAEI-XMMPIXPASA-N 0 0 434.584 3.422 50 10 IGCARN COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C(C)(C)C)c1O ZINC000010233941 569579690 /nfs/dbraw/zinc/57/96/90/569579690.db2.gz GQLZAWCEGTWKGG-GOSISDBHSA-N 0 0 445.541 3.496 50 10 IGCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000009379522 132314672 /nfs/dbraw/zinc/31/46/72/132314672.db2.gz GITWWBCBFBVACU-FMIVXFBMSA-N 0 0 447.579 3.434 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3ccc4nc5cc(Cl)ccc5c(=O)n4c3)CC2)cc1 ZINC000009475132 132318978 /nfs/dbraw/zinc/31/89/78/132318978.db2.gz CZBCWPHPSQEHFH-UHFFFAOYSA-N 0 0 448.910 3.472 50 10 IGCARN Cc1ccc2nc(N3C[C@@H](C)C[C@H](C)C3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000013647145 132352376 /nfs/dbraw/zinc/35/23/76/132352376.db2.gz CJUDCXPXRABIST-CJHWLFRYSA-N 0 0 428.583 3.316 50 10 IGCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000012469602 521303337 /nfs/dbraw/zinc/30/33/37/521303337.db2.gz NKFNYMLSWOYBRB-FBAVSBLXSA-N 0 0 428.872 3.119 50 10 aggregator IGCARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1CN1CCCc2cc(OC)ccc21 ZINC000022015313 521372468 /nfs/dbraw/zinc/37/24/68/521372468.db2.gz ZRZJMLFGKGXIOW-UHFFFAOYSA-N 0 0 428.558 3.445 50 10 IGCARN CCCN1C(=O)N=NC1S[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000021119783 521633371 /nfs/dbraw/zinc/63/33/71/521633371.db2.gz VVHSWNVEIXJMOI-GFCCVEGCSA-N 0 0 436.493 3.288 50 10 IGCARN COC(=O)c1ccc2c(=O)[nH]c(C(Cl)=Cc3ccc(N4CCOCC4)cc3)nc2c1 ZINC000021191221 522178286 /nfs/dbraw/zinc/17/82/86/522178286.db2.gz RANKBYZUPHGZFA-PDGQHHTCSA-N 0 0 425.872 3.283 50 10 IGCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)N2CCOCC2)cc1 ZINC000022666009 522244699 /nfs/dbraw/zinc/24/46/99/522244699.db2.gz DCYUYUSLIBKNGH-XMMPIXPASA-N 0 0 439.581 3.258 50 10 IGCARN Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(C)c1 ZINC000020604051 524319819 /nfs/dbraw/zinc/31/98/19/524319819.db2.gz ZIQNKWPBMPPCPP-QFIPXVFZSA-N 0 0 431.602 3.030 50 10 IGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2)cc1 ZINC000020580300 524430533 /nfs/dbraw/zinc/43/05/33/524430533.db2.gz DXIMVTBQXYZMDA-UHFFFAOYSA-N 0 0 427.526 3.478 50 10 IGCARN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000012545478 524672260 /nfs/dbraw/zinc/67/22/60/524672260.db2.gz HYXNISIPUSAVKU-UHFFFAOYSA-N 0 0 431.558 3.465 50 10 IGCARN Cc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000012438515 526253347 /nfs/dbraw/zinc/25/33/47/526253347.db2.gz CJUDCXPXRABIST-HCWKHTBGSA-N 0 0 428.583 3.316 50 10 IGCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccn1 ZINC000001157723 526431506 /nfs/dbraw/zinc/43/15/06/526431506.db2.gz SPESDCJJEPVTJY-WJDWOHSUSA-N 0 0 427.507 3.430 50 10 IGCARN CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cccnc12 ZINC000002455843 535391657 /nfs/dbraw/zinc/39/16/57/535391657.db2.gz VHFPNBBCTOPTSY-UHFFFAOYSA-N 0 0 427.526 3.153 50 10 IGCARN COc1ccc(N2CCN(C(=O)Cn3nc(C)c4sc5ccccc5c4c3=O)CC2)cc1 ZINC000009251994 536684498 /nfs/dbraw/zinc/68/44/98/536684498.db2.gz HXKZALLDZAGLQF-UHFFFAOYSA-N 0 0 448.548 3.277 50 10 IGCARN CN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N(C)C1=S ZINC000001186516 555674613 /nfs/dbraw/zinc/67/46/13/555674613.db2.gz KZYUXHBVACJYTH-UHFFFAOYSA-N 0 0 434.477 3.197 50 10 IGCARN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000002070324 555734544 /nfs/dbraw/zinc/73/45/44/555734544.db2.gz KXMBOAIUGMIAIU-SXGWCWSVSA-N 0 0 445.478 3.245 50 10 IGCARN CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1 ZINC000006144506 556077894 /nfs/dbraw/zinc/07/78/94/556077894.db2.gz XCUBUHGHBHQVCH-ZWOKBUDYSA-N 0 0 436.434 3.032 50 10 IGCARN CN(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)cc1 ZINC000013750568 556298995 /nfs/dbraw/zinc/29/89/95/556298995.db2.gz HMTBATBOOPSTTI-INOOMSPWSA-N 0 0 438.556 3.432 50 10 IGCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCC(=O)OC ZINC000015009012 556482961 /nfs/dbraw/zinc/48/29/61/556482961.db2.gz 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O=C(COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)Nc1ccc2c(c1)OCO2 ZINC000003484909 556816633 /nfs/dbraw/zinc/81/66/33/556816633.db2.gz TZQBXFHJTNLCKG-UHFFFAOYSA-N 0 0 431.400 3.276 50 10 IGCARN O=C1C(=CNCCCn2ccnc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000020023849 556966117 /nfs/dbraw/zinc/96/61/17/556966117.db2.gz MSVKKUWMZDDTBO-UHFFFAOYSA-N 0 0 431.521 3.112 50 10 IGCARN CNC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)C1 ZINC000033264530 556973982 /nfs/dbraw/zinc/97/39/82/556973982.db2.gz IABMZVYDPHASAQ-NRFANRHFSA-N 0 0 436.556 3.176 50 10 IGCARN CN(C)c1ccc([C@H](CNC(=O)c2cccc(Br)c2)N2CC[NH+](C)CC2)cc1 ZINC000023080550 556997903 /nfs/dbraw/zinc/99/79/03/556997903.db2.gz WWGYGMRJPDVXDL-NRFANRHFSA-N 0 0 445.405 3.234 50 10 IGCARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2)N2CC[NH+](C)CC2)cc1 ZINC000023080553 556997942 /nfs/dbraw/zinc/99/79/42/556997942.db2.gz DGHYIMVFDAHAEG-NRFANRHFSA-N 0 0 445.405 3.234 50 10 IGCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000023721839 557110559 /nfs/dbraw/zinc/11/05/59/557110559.db2.gz QNCRTJIUHOKPDU-XMMPIXPASA-N 0 0 445.519 3.219 50 10 IGCARN CCOc1c(Cl)cc(/C=C2/SC(=S)N(CCN3CCOCC3)C2=O)cc1OC ZINC000098002418 557189173 /nfs/dbraw/zinc/18/91/73/557189173.db2.gz YNKFLEHNRPDQKW-FOWTUZBSSA-N 0 0 442.990 3.281 50 10 IGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12 ZINC000026458757 557241690 /nfs/dbraw/zinc/24/16/90/557241690.db2.gz SZOJRRCUUWFJAR-LINIDBDUSA-N 0 0 428.583 3.316 50 10 IGCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCCOC(C)C ZINC000018222339 557253290 /nfs/dbraw/zinc/25/32/90/557253290.db2.gz JBSNQXBNMGQNSS-RGEXLXHISA-N 0 0 430.530 3.241 50 10 IGCARN CN(C)c1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 ZINC000033162004 557327938 /nfs/dbraw/zinc/32/79/38/557327938.db2.gz NWGMKNSVWNOAEH-WJDWOHSUSA-N 0 0 427.327 3.194 50 10 IGCARN COC[C@@H](C)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023332691 557345611 /nfs/dbraw/zinc/34/56/11/557345611.db2.gz UTHKWXNYFJVLCT-GOSISDBHSA-N 0 0 434.540 3.335 50 10 IGCARN COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000102722334 557369191 /nfs/dbraw/zinc/36/91/91/557369191.db2.gz GNMSAOWUQQBDTJ-BHIFYINESA-N 0 0 444.443 3.230 50 10 IGCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCC4)C(=O)[C@H]23)cc1 ZINC000104148476 557451837 /nfs/dbraw/zinc/45/18/37/557451837.db2.gz BQFAYGIRZCZVDC-ACRUOGEOSA-N 0 0 429.472 3.428 50 10 IGCARN COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000229813457 557833288 /nfs/dbraw/zinc/83/32/88/557833288.db2.gz GNMSAOWUQQBDTJ-BHDDXSALSA-N 0 0 444.443 3.230 50 10 IGCARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1ccnc1 ZINC000009187763 562968040 /nfs/dbraw/zinc/96/80/40/562968040.db2.gz JOJJKKIUVOUXQZ-LGMDPLHJSA-N 0 0 432.546 3.210 50 10 IGCARN COc1ccc(N2CCN([C@H](CNC(=O)COc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946025 563142891 /nfs/dbraw/zinc/14/28/91/563142891.db2.gz IYNQNILZULYFGL-HSZRJFAPSA-N 0 0 435.524 3.347 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(O)c1 ZINC000001237756 568774380 /nfs/dbraw/zinc/77/43/80/568774380.db2.gz ZJABWDKVJPBCIH-MFOYZWKCSA-N 0 0 428.491 3.351 50 10 IGCARN Cc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C)C3=O)C2=O)cc1C ZINC000016730355 568792365 /nfs/dbraw/zinc/79/23/65/568792365.db2.gz NQNQMDDHEPFSGD-HNENSFHCSA-N 0 0 437.546 3.490 50 10 IGCARN COc1ccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 ZINC000002091750 569178688 /nfs/dbraw/zinc/17/86/88/569178688.db2.gz UNYJANFBGVUIQP-XJAVGTOASA-N 0 0 440.584 3.102 50 10 IGCARN CCN(CC)c1ccc(CN(CCOC)C(=O)NC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000037424148 569195594 /nfs/dbraw/zinc/19/55/94/569195594.db2.gz MMQFEMORIAGOIA-UHFFFAOYSA-N 0 0 443.610 3.218 50 10 IGCARN CCCCS(=O)(=O)N1CCC(C(=O)Nc2c(-c3ccccn3)nc3ccccn32)CC1 ZINC000079048917 569323191 /nfs/dbraw/zinc/32/31/91/569323191.db2.gz NXWCHUAZQJPAFY-UHFFFAOYSA-N 0 0 441.557 3.177 50 10 IGCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)o2)cc1 ZINC000020205665 569355888 /nfs/dbraw/zinc/35/58/88/569355888.db2.gz KCBIZCOZQUUWCA-CXHQGSNTSA-N 0 0 446.535 3.360 50 10 IGCARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4cccnc4)[C@@H]3C2)cc1 ZINC000096456770 569400804 /nfs/dbraw/zinc/40/08/04/569400804.db2.gz YFPIKUMSTOVQFT-ZCYQVOJMSA-N 0 0 428.536 3.274 50 10 IGCARN Cc1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)c(C)c1 ZINC000002977570 569433625 /nfs/dbraw/zinc/43/36/25/569433625.db2.gz KGORYTCPMGBDCB-UHFFFAOYSA-N 0 0 430.913 3.329 50 10 IGCARN Cc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000008747239 569473080 /nfs/dbraw/zinc/47/30/80/569473080.db2.gz QSVMMSFYLFYYNC-UHFFFAOYSA-N 0 0 431.452 3.103 50 10 IGCARN Cc1cc(C(=O)CSc2n[nH]c(=O)n2C[C@H]2CCCO2)c(C)n1-c1ccccc1F ZINC000009157637 569508399 /nfs/dbraw/zinc/50/83/99/569508399.db2.gz OLLWEOPRSHTACN-OAHLLOKOSA-N 0 0 430.505 3.272 50 10 IGCARN CCN(CC)c1ccc(CN(C(=O)c2cccc(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009281483 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COc1ccc(N2CCN(CCNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1 ZINC000020575456 524424618 /nfs/dbraw/zinc/42/46/18/524424618.db2.gz WWGKWURZEZHXOM-UHFFFAOYSA-N 0 0 429.524 3.277 50 10 IGCARN COc1ccc(N2CCN(CN3c4ccc(C)c(Br)c4C(=O)C3=O)CC2)cc1 ZINC000012462652 524426243 /nfs/dbraw/zinc/42/62/43/524426243.db2.gz SVEXAOPOPHWDJQ-UHFFFAOYSA-N 0 0 444.329 3.075 50 10 IGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4noc(C5CC5)n4)cs3)CC2)cc1 ZINC000021702327 524430166 /nfs/dbraw/zinc/43/01/66/524430166.db2.gz DWWRQDOPJLZWKL-UHFFFAOYSA-N 0 0 446.554 3.195 50 10 IGCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCC(C)C)[C@H]3C2)cc1 ZINC000035894553 524440329 /nfs/dbraw/zinc/44/03/29/524440329.db2.gz ARHTXNLPYUCVJF-JTHBVZDNSA-N 0 0 438.528 3.243 50 10 IGCARN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCCCCC1 ZINC000020568012 525086057 /nfs/dbraw/zinc/08/60/57/525086057.db2.gz HYTVYLXMVCFJSK-UHFFFAOYSA-N 0 0 432.498 3.241 50 10 IGCARN Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ccccn1 ZINC000022802127 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COc1ccc(N2CCN(C(=O)c3ccc4nc5ccc(Cl)cc5c(=O)n4c3)CC2)cc1 ZINC000009475124 132318958 /nfs/dbraw/zinc/31/89/58/132318958.db2.gz NMMLRJICYLBLTN-UHFFFAOYSA-N 0 0 448.910 3.472 50 10 IGCARN CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(C)cc1 ZINC000035960625 519883103 /nfs/dbraw/zinc/88/31/03/519883103.db2.gz IJKYTYOKSFZVCO-QFIPXVFZSA-N 0 0 439.560 3.079 50 10 IGCARN CCCCN1C(=O)/C(=C\c2c(N[C@@H](CC)CO)nc3c(C)cccn3c2=O)SC1=S ZINC000035132689 520555815 /nfs/dbraw/zinc/55/58/15/520555815.db2.gz QNQCBEJLKDQLDL-LUYJPIOASA-N 0 0 446.598 3.187 50 10 IGCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=N)N21 ZINC000032961226 521630776 /nfs/dbraw/zinc/63/07/76/521630776.db2.gz LFFIFDAONLDJNT-HJDDMPKESA-N 0 0 432.458 3.097 50 10 IGCARN COC(=O)C1=C(C)SC(c2c(-c3ccc(Cl)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000020897039 521758316 /nfs/dbraw/zinc/75/83/16/521758316.db2.gz AFNXDPWZKFUPAA-UHFFFAOYSA-N 0 0 431.857 3.394 50 10 IGCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nccn3C)c2C)c1 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555716033 /nfs/dbraw/zinc/71/60/33/555716033.db2.gz DGWIBYCJNJZAEP-UVTDQMKNSA-N 0 0 434.568 3.475 50 10 IGCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000002919885 556150282 /nfs/dbraw/zinc/15/02/82/556150282.db2.gz FBLFLAAMJGTZNW-UHFFFAOYSA-N 0 0 444.871 3.240 50 10 IGCARN CC(C)c1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008590106 556188652 /nfs/dbraw/zinc/18/86/52/556188652.db2.gz LNDPWIHENPHLMN-QFIPXVFZSA-N 0 0 444.597 3.471 50 10 IGCARN COc1ccc2c(/C=C3\SC(=S)N(NC(=O)c4ccc(O)cc4)C3=O)c[nH]c2c1 ZINC000013688273 556278076 /nfs/dbraw/zinc/27/80/76/556278076.db2.gz WWDSUHDQHFEXTM-IUXPMGMMSA-N 0 0 425.491 3.428 50 10 IGCARN CN(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(c2ccccc2)=NN=3)cc1 ZINC000013750566 556299085 /nfs/dbraw/zinc/29/90/85/556299085.db2.gz HMTBATBOOPSTTI-CAZPATRMSA-N 0 0 438.556 3.432 50 10 IGCARN COc1ccc(N2CCN(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000032843827 556428884 /nfs/dbraw/zinc/42/88/84/556428884.db2.gz 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NC(=O)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003958 557091973 /nfs/dbraw/zinc/09/19/73/557091973.db2.gz CWHRPUUELGIUIA-UHFFFAOYSA-N 0 0 445.928 3.218 50 10 IGCARN CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)cc(O)c3O)CC2)c1 ZINC000024601541 557152559 /nfs/dbraw/zinc/15/25/59/557152559.db2.gz YRRBXNMXKGACDB-UHFFFAOYSA-N 0 0 446.569 3.104 50 10 IGCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000024654363 557157547 /nfs/dbraw/zinc/15/75/47/557157547.db2.gz VBZKVZSMGROWTL-UHFFFAOYSA-N 0 0 427.570 3.489 50 10 IGCARN COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccccc3OC)C2=O)c1 ZINC000027229277 557258898 /nfs/dbraw/zinc/25/88/98/557258898.db2.gz CSZJZARRYKBVRJ-GZTJUZNOSA-N 0 0 430.507 3.259 50 10 IGCARN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1cccc2c1C(=O)[C@H]1C=CCC=C1C2=O ZINC000101125272 557261084 /nfs/dbraw/zinc/26/10/84/557261084.db2.gz CHYKUBGUDZTITC-HOIWHWPGSA-N 0 0 439.427 3.003 50 10 IGCARN CCCCN1C(=O)/C(=C\c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000102823620 557394024 /nfs/dbraw/zinc/39/40/24/557394024.db2.gz AUOISVQBVPKQPL-NTCAYCPXSA-N 0 0 432.571 3.063 50 10 IGCARN CCCc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000012068992 557526177 /nfs/dbraw/zinc/52/61/77/557526177.db2.gz BYLXEGLFTVPIDS-UHFFFAOYSA-N 0 0 431.602 3.138 50 10 IGCARN C[C@H]1CCCN(c2ccc(CNC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2Cl)C1 ZINC000241923273 557847086 /nfs/dbraw/zinc/84/70/86/557847086.db2.gz UEMDYZCVVMMSEQ-RYQLBKOJSA-N 0 0 429.948 3.144 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCc1ccc(O)cc1 ZINC000009429268 562970551 /nfs/dbraw/zinc/97/05/51/562970551.db2.gz YSXOWFKAEHVJTQ-AQTBWJFISA-N 0 0 430.526 3.482 50 10 IGCARN O=S(=O)(c1cccc2nsnc21)N1CCN(Cc2c(O)ccc3ccccc32)CC1 ZINC000019079029 568639015 /nfs/dbraw/zinc/63/90/15/568639015.db2.gz FOWYWSUJWQWEGS-UHFFFAOYSA-N 0 0 440.550 3.057 50 10 IGCARN COC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O ZINC000001018599 568651323 /nfs/dbraw/zinc/65/13/23/568651323.db2.gz GOTDWUGRPDJPEK-YVLHZVERSA-N 0 0 428.466 3.090 50 10 IGCARN COc1ccc(N2CCN(C(=O)CN3c4ccccc4Oc4ncccc4C3=O)CC2)cc1 ZINC000015679969 568805935 /nfs/dbraw/zinc/80/59/35/568805935.db2.gz PNVFHVKBSOJDBP-UHFFFAOYSA-N 0 0 444.491 3.192 50 10 IGCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCc4ccco4)[C@@H]3C2)cc1 ZINC000169679592 568991156 /nfs/dbraw/zinc/99/11/56/568991156.db2.gz DBTQFTDCARLUNO-NOZRDPDXSA-N 0 0 447.535 3.481 50 10 IGCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N2CCc3ccccc3C2)cc1 ZINC000036683761 569132681 /nfs/dbraw/zinc/13/26/81/569132681.db2.gz DYNCZOJCSJEIKF-XMMPIXPASA-N 0 0 434.584 3.027 50 10 IGCARN Cc1cc(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c(C)n1-c1ccccc1Br ZINC000170625947 569148535 /nfs/dbraw/zinc/14/85/35/569148535.db2.gz JZDDACKULIAKEB-CYBMUJFWSA-N 0 0 427.364 3.362 50 10 IGCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002370069 569288833 /nfs/dbraw/zinc/28/88/33/569288833.db2.gz ZIWCQNDDVSZQNH-QINSGFPZSA-N 0 0 432.571 3.143 50 10 IGCARN Cc1cc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1ccccc1 ZINC000003336952 569446693 /nfs/dbraw/zinc/44/66/93/569446693.db2.gz LDMLEHQHLXAYRS-IHPCNDPISA-N 0 0 434.492 3.160 50 10 IGCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(-n4cnnn4)c3)c2C)cc1 ZINC000003606457 569454942 /nfs/dbraw/zinc/45/49/42/569454942.db2.gz QMJRCZVQSJOCCY-UHFFFAOYSA-N 0 0 431.452 3.118 50 10 IGCARN CCOC(=O)Cc1csc(NC(=O)c2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)n1 ZINC000008870019 569480536 /nfs/dbraw/zinc/48/05/36/569480536.db2.gz RIISLEDDCVIQDK-RIYZIHGNSA-N 0 0 447.563 3.332 50 10 IGCARN Cc1c(N2C(=O)/C(=C/c3ccc(O)c(O)c3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000009058737 569499280 /nfs/dbraw/zinc/49/92/80/569499280.db2.gz NJMBBMHRLJAZDF-BOPFTXTBSA-N 0 0 439.518 3.301 50 10 IGCARN COC(=O)Cc1c(C)c2cc(CNc3ccc(OC)c(OC)c3)c(O)c(C)c2oc1=O ZINC000009061225 569499634 /nfs/dbraw/zinc/49/96/34/569499634.db2.gz SJBCQOCIQIGCME-UHFFFAOYSA-N 0 0 427.453 3.460 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccccn1 ZINC000009221434 569512631 /nfs/dbraw/zinc/51/26/31/569512631.db2.gz HYRKRYNQRYMCAT-VWLOTQADSA-N 0 0 428.492 3.455 50 10 IGCARN Cc1c2c(nn1-c1ccccc1)c(=O)n([C@@H](C)C(=O)NCc1ccc(N(C)C)cc1)nc2C ZINC000009276726 569518473 /nfs/dbraw/zinc/51/84/73/569518473.db2.gz ALIAIEAHNOJBCK-SFHVURJKSA-N 0 0 444.539 3.142 50 10 IGCARN COc1c(F)c(F)cc2c(=O)c(C(=O)NCCc3ccc(O)c(O)c3)cn(C3CC3)c21 ZINC000009531475 569545154 /nfs/dbraw/zinc/54/51/54/569545154.db2.gz ZABYICSDUDUTGY-UHFFFAOYSA-N 0 0 430.407 3.007 50 10 IGCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C[C@@H]3CCCO3)c2C)cc1 ZINC000009863242 569572051 /nfs/dbraw/zinc/57/20/51/569572051.db2.gz KJEKRJPVGSPGKO-SFHVURJKSA-N 0 0 427.530 3.243 50 10 IGCARN CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000009827948 132244676 /nfs/dbraw/zinc/24/46/76/132244676.db2.gz ITZNMQHSTZYZPO-UHFFFAOYSA-N 0 0 448.523 3.053 50 10 IGCARN CN1CCCc2cc(/C=C3\SC(=S)N(NC(=O)c4ccccc4O)C3=O)ccc21 ZINC000009422341 132316522 /nfs/dbraw/zinc/31/65/22/132316522.db2.gz MBAGJFXPJCVMCC-PDGQHHTCSA-N 0 0 425.535 3.321 50 10 IGCARN CCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)o1 ZINC000012411132 521476666 /nfs/dbraw/zinc/47/66/66/521476666.db2.gz GNRGLGOMAYTVGJ-UHFFFAOYSA-N 0 0 448.387 3.070 50 10 IGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CN2CCN(c3ccccc3)CC2)cc1 ZINC000012563480 522172820 /nfs/dbraw/zinc/17/28/20/522172820.db2.gz MLYGTTBMQVCVDB-RUZDIDTESA-N 0 0 436.600 3.082 50 10 IGCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(CCNS(C)(=O)=O)s1 ZINC000023042812 523261161 /nfs/dbraw/zinc/26/11/61/523261161.db2.gz DLZVTKWPHCFTBD-UHFFFAOYSA-N 0 0 435.615 3.102 50 10 IGCARN Cc1ccc(C)n1-c1ccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 ZINC000012543387 524217097 /nfs/dbraw/zinc/21/70/97/524217097.db2.gz GSDRDWDCZLEUSL-XMMPIXPASA-N 0 0 445.519 3.361 50 10 IGCARN COc1ccc(N2CCN(C(=O)[C@H]3CCc4nc(N5CCC(C)CC5)ncc4C3)CC2)cc1 ZINC000065289520 524416846 /nfs/dbraw/zinc/41/68/46/524416846.db2.gz LJLFJRVLFRGBDW-FQEVSTJZSA-N 0 0 449.599 3.175 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3cnc(NCc4cccc(OC)c4)nc3C)CC2)cc1 ZINC000021035575 524420402 /nfs/dbraw/zinc/42/04/02/524420402.db2.gz LKQQUAMXWDHZML-UHFFFAOYSA-N 0 0 447.539 3.377 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1 ZINC000012554679 524421179 /nfs/dbraw/zinc/42/11/79/524421179.db2.gz SQQSAQXUILUEQL-UHFFFAOYSA-N 0 0 439.581 3.372 50 10 IGCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(C)C(=O)NC(C)(C)C ZINC000035963355 524807754 /nfs/dbraw/zinc/80/77/54/524807754.db2.gz CEKIZZDNRAHPDU-LJQANCHMSA-N 0 0 425.533 3.151 50 10 IGCARN O=C(NC1=N[C@@H](c2ccc(Br)cc2)CC(=O)N1)c1ccc(OC(F)F)cc1 ZINC000020924550 527479857 /nfs/dbraw/zinc/47/98/57/527479857.db2.gz YUWZVAKLLHQVHR-CQSZACIVSA-N 0 0 438.228 3.398 50 10 IGCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000001293854 535425012 /nfs/dbraw/zinc/42/50/12/535425012.db2.gz ITLBZBPALLCXQT-WJDWOHSUSA-N 0 0 428.583 3.460 50 10 IGCARN COc1ccc(CCN2C(=O)/C(=C3\c4ccccc4N(C)C3=O)SC2=S)cc1OC ZINC000002280193 555765253 /nfs/dbraw/zinc/76/52/53/555765253.db2.gz WNQVNKOVHIREIA-HNENSFHCSA-N 0 0 440.546 3.494 50 10 IGCARN CN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S ZINC000002958239 556150880 /nfs/dbraw/zinc/15/08/80/556150880.db2.gz SDUUHELQNYAOKB-UVTDQMKNSA-N 0 0 436.492 3.194 50 10 IGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000008779039 556214304 /nfs/dbraw/zinc/21/43/04/556214304.db2.gz IGDDKZMNWISHJU-FBKCMUNRSA-N 0 0 444.582 3.203 50 10 IGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000013896190 556329188 /nfs/dbraw/zinc/32/91/88/556329188.db2.gz PPTOFUIKBILNLS-UHFFFAOYSA-N 0 0 440.521 3.074 50 10 IGCARN CCOC(=O)C1CCN(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000015024861 556488815 /nfs/dbraw/zinc/48/88/15/556488815.db2.gz FQPOMNHWJNAQCC-UHFFFAOYSA-N 0 0 426.513 3.323 50 10 IGCARN CCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S ZINC000015229576 556512727 /nfs/dbraw/zinc/51/27/27/556512727.db2.gz GQQOGNMSBNOBKK-OQLLNIDSSA-N 0 0 426.523 3.429 50 10 IGCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000013572661 556523333 /nfs/dbraw/zinc/52/33/33/556523333.db2.gz DXOYYULCQTVOQY-GCFJHJGGSA-N 0 0 440.590 3.388 50 10 IGCARN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000013572827 556523497 /nfs/dbraw/zinc/52/34/97/556523497.db2.gz LPARQZPFHNRBKK-FDIDITGRSA-N 0 0 430.526 3.480 50 10 IGCARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc1OC ZINC000015799910 556552794 /nfs/dbraw/zinc/55/27/94/556552794.db2.gz GDMVYVTWIBABNI-FOWTUZBSSA-N 0 0 429.523 3.329 50 10 IGCARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CCCC4)cc3)C2)s1 ZINC000032914676 556607782 /nfs/dbraw/zinc/60/77/82/556607782.db2.gz KBDJLYPTDXCZGM-LJQANCHMSA-N 0 0 447.626 3.374 50 10 IGCARN O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100799256 556675357 /nfs/dbraw/zinc/67/53/57/556675357.db2.gz PAEQYYMANPWVNR-XSFVSMFZSA-N 0 0 438.915 3.061 50 10 IGCARN Cc1cc(C(=O)COC(=O)CN2C(=O)CCC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000058210343 556772003 /nfs/dbraw/zinc/77/20/03/556772003.db2.gz UOTOIAPCZGXTCO-UHFFFAOYSA-N 0 0 437.279 3.276 50 10 IGCARN Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1C21C(=O)c2ccccc2C1=O ZINC000136505998 556813262 /nfs/dbraw/zinc/81/32/62/556813262.db2.gz ZMLUUFDKEQZESE-QRQLOZEOSA-N 0 0 434.879 3.050 50 10 IGCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000033162094 556879187 /nfs/dbraw/zinc/87/91/87/556879187.db2.gz WPSDHSICTCAONL-UYRXBGFRSA-N 0 0 425.466 3.476 50 10 IGCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000020356685 557010783 /nfs/dbraw/zinc/01/07/83/557010783.db2.gz ZEFUECQBWLAFNO-HRGNJQJKSA-N 0 0 448.552 3.062 50 10 IGCARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CN(C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673865 557105395 /nfs/dbraw/zinc/10/53/95/557105395.db2.gz GTUAAADDXRIXIT-UUOWRZLLSA-N 0 0 428.577 3.049 50 10 IGCARN CCCN1C(=O)/C(=C\c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S ZINC000033363936 557136127 /nfs/dbraw/zinc/13/61/27/557136127.db2.gz JSSWQDSHZANKTL-DTQAZKPQSA-N 0 0 446.598 3.453 50 10 IGCARN COc1ccc2c3c(n(CCNc4ncccn4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406288 557239961 /nfs/dbraw/zinc/23/99/61/557239961.db2.gz CWUWLYZFOVYBGD-UHFFFAOYSA-N 0 0 428.448 3.132 50 10 IGCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026503283 557242838 /nfs/dbraw/zinc/24/28/38/557242838.db2.gz DOFJGKPNXGYWPQ-PJMOXLGBSA-N 0 0 428.583 3.398 50 10 IGCARN Cc1cc(C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1-c1ccc(C)cc1 ZINC000102129103 557313080 /nfs/dbraw/zinc/31/30/80/557313080.db2.gz PWLHSHQZIWKQGL-NHCUHLMSSA-N 0 0 448.519 3.470 50 10 IGCARN COc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1OC ZINC000065096222 557438698 /nfs/dbraw/zinc/43/86/98/557438698.db2.gz VYKJPYHUPHCPTJ-UHFFFAOYSA-N 0 0 428.510 3.483 50 10 IGCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCC(C)C)[C@@H]3C2)cc1 ZINC000104920405 557465923 /nfs/dbraw/zinc/46/59/23/557465923.db2.gz ARHTXNLPYUCVJF-GGAORHGYSA-N 0 0 438.528 3.243 50 10 IGCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3n[nH]c(=O)c4ccccc34)c2C)cc1 ZINC000009715944 562975986 /nfs/dbraw/zinc/97/59/86/562975986.db2.gz SJOLKSKMRKOBFY-UHFFFAOYSA-N 0 0 445.475 3.308 50 10 aggregator IGCARN CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S ZINC000001103755 568660397 /nfs/dbraw/zinc/66/03/97/568660397.db2.gz GQQOGNMSBNOBKK-DHDCSXOGSA-N 0 0 426.523 3.429 50 10 IGCARN O=C(CN1C(=O)N/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1ccccc1F ZINC000003652533 568752980 /nfs/dbraw/zinc/75/29/80/568752980.db2.gz UIWJDWFTSJYVKF-PDGQHHTCSA-N 0 0 426.423 3.096 50 10 IGCARN CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000217544366 568883214 /nfs/dbraw/zinc/88/32/14/568883214.db2.gz VGNXSJKGRLRVPQ-YCFYUYSTSA-N 0 0 430.460 3.229 50 10 IGCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000016406167 568888059 /nfs/dbraw/zinc/88/80/59/568888059.db2.gz RKSLTSLPVHVVOU-UHFFFAOYSA-N 0 0 438.480 3.285 50 10 IGCARN COC(=O)c1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000065096270 569104099 /nfs/dbraw/zinc/10/40/99/569104099.db2.gz DJGUQVGEBMSHFK-UHFFFAOYSA-N 0 0 430.457 3.002 50 10 IGCARN Cc1nnc(-c2c(C)n(C)c(C)c2S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)o1 ZINC000065194157 569114754 /nfs/dbraw/zinc/11/47/54/569114754.db2.gz QNWASHUWMKTHQH-UHFFFAOYSA-N 0 0 443.573 3.469 50 10 IGCARN CCCn1c2ccccc2n2nc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2c1=O ZINC000065292325 569130783 /nfs/dbraw/zinc/13/07/83/569130783.db2.gz WGPKVKPCGWEEAV-UHFFFAOYSA-N 0 0 445.523 3.030 50 10 IGCARN CN1CCCc2cc([C@@H](CNC(=O)COc3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000016838271 569162717 /nfs/dbraw/zinc/16/27/17/569162717.db2.gz ZRDADFGDLBGMBC-HSZRJFAPSA-N 0 0 443.975 3.291 50 10 IGCARN CN1CCCc2cc([C@H](CNC(=O)COc3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000016838273 569162784 /nfs/dbraw/zinc/16/27/84/569162784.db2.gz ZRDADFGDLBGMBC-QHCPKHFHSA-N 0 0 443.975 3.291 50 10 IGCARN CCN(CC)c1ccc(C=c2sc3nc4cc(Br)cnc4n3c2=O)cc1 ZINC000252675984 569210407 /nfs/dbraw/zinc/21/04/07/569210407.db2.gz VQPGJBYPXUNUGD-UHFFFAOYSA-N 0 0 429.343 3.461 50 10 IGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccccc1Cl ZINC000002977237 569433598 /nfs/dbraw/zinc/43/35/98/569433598.db2.gz OQMLCFJEGZXLBQ-UHFFFAOYSA-N 0 0 446.912 3.111 50 10 IGCARN COc1ccc(N2CCN(C(=O)CCCOc3ccc(C(C)=O)cc3OC)CC2)cc1 ZINC000040128920 569489749 /nfs/dbraw/zinc/48/97/49/569489749.db2.gz OPVRGNONDIFOMW-UHFFFAOYSA-N 0 0 426.513 3.414 50 10 IGCARN O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009281082 569518573 /nfs/dbraw/zinc/51/85/73/569518573.db2.gz OABAWSNBZPCXBT-NRFANRHFSA-N 0 0 428.444 3.034 50 10 IGCARN C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000009347900 569524299 /nfs/dbraw/zinc/52/42/99/569524299.db2.gz ANYXSGLZRQIGMO-CCWMHJGJSA-N 0 0 444.553 3.135 50 10 IGCARN C[C@@H](C(=O)NCCc1ccc(O)c(O)c1)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000009348101 569524403 /nfs/dbraw/zinc/52/44/03/569524403.db2.gz GVYUNLRDVXDMNJ-HWQJWEFDSA-N 0 0 446.525 3.186 50 10 IGCARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000009371052 569526932 /nfs/dbraw/zinc/52/69/32/569526932.db2.gz BPYSPHOCVLMALG-UETJRYKRSA-N 0 0 439.585 3.131 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009468971 569538751 /nfs/dbraw/zinc/53/87/51/569538751.db2.gz KHQOAWOJURMBOD-QHCPKHFHSA-N 0 0 435.436 3.066 50 10 IGCARN Cc1cc(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009635535 569554698 /nfs/dbraw/zinc/55/46/98/569554698.db2.gz MRWBJPRQCFHPGY-HSZRJFAPSA-N 0 0 435.432 3.389 50 10 IGCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccccc1I ZINC000010906925 132225389 /nfs/dbraw/zinc/22/53/89/132225389.db2.gz FBZRXWQMNXDZIT-UHFFFAOYSA-N 0 0 436.293 3.400 50 10 IGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCSCC3)nc12 ZINC000002322275 132252040 /nfs/dbraw/zinc/25/20/40/132252040.db2.gz HLBBDUWOCRNFKO-PTNGSMBKSA-N 0 0 446.623 3.166 50 10 IGCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cc4ccccc4cc3OC)CC2)cc1 ZINC000009634529 132324129 /nfs/dbraw/zinc/32/41/29/132324129.db2.gz LURCMTYVXIJYFR-UHFFFAOYSA-N 0 0 434.492 3.363 50 10 IGCARN O=C1c2ccccc2-c2onc3c2c1c(N1CCOCC1)cc3N1CCC2(CC1)OCCO2 ZINC000009641537 132324339 /nfs/dbraw/zinc/32/43/39/132324339.db2.gz DJBCLFBBOZUBNA-UHFFFAOYSA-N 0 0 447.491 3.219 50 10 IGCARN COc1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1 ZINC000013136581 132345759 /nfs/dbraw/zinc/34/57/59/132345759.db2.gz BOWQGHWHTONNFW-NRFANRHFSA-N 0 0 431.483 3.077 50 10 IGCARN CCNc1nc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2c(NCC)n1 ZINC000022078468 520359362 /nfs/dbraw/zinc/35/93/62/520359362.db2.gz CCQCSDMSECDZFV-UHFFFAOYSA-N 0 0 441.348 3.421 50 10 IGCARN CCN1CC[NH+](Cc2c([O-])ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605039 521687130 /nfs/dbraw/zinc/68/71/30/521687130.db2.gz HQQDLZIYDGKGOC-UHFFFAOYSA-N 0 0 432.476 3.410 50 10 IGCARN CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N2CCOCC2)cc1 ZINC000022664870 522247377 /nfs/dbraw/zinc/24/73/77/522247377.db2.gz FVGZCURIXIVRKX-FQEVSTJZSA-N 0 0 432.908 3.118 50 10 IGCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3cccc(OC)c3)C4)CC2)cc1 ZINC000021039470 524438918 /nfs/dbraw/zinc/43/89/18/524438918.db2.gz GYCHLPKYALIQGY-UHFFFAOYSA-N 0 0 445.567 3.379 50 10 IGCARN Cn1c(-c2ccccc2)cnc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012549769 527017969 /nfs/dbraw/zinc/01/79/69/527017969.db2.gz ZCFZYUJNMVOESO-UHFFFAOYSA-N 0 0 429.567 3.400 50 10 IGCARN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OC(C)C ZINC000001146898 555654085 /nfs/dbraw/zinc/65/40/85/555654085.db2.gz WWMPOYMGBTXGHJ-UHFFFAOYSA-N 0 0 441.347 3.234 50 10 IGCARN COC(=O)C1=C(C(=O)OC)C2(O[C@@H]1c1ccc(C)c(Cl)c1)C(=O)c1ccccc1C2=O ZINC000004150555 555968662 /nfs/dbraw/zinc/96/86/62/555968662.db2.gz AXPAZRGPJOLPSJ-GOSISDBHSA-N 0 0 440.835 3.180 50 10 IGCARN CCN(CC)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1 ZINC000006144503 556077880 /nfs/dbraw/zinc/07/78/80/556077880.db2.gz 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O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100792483 556673215 /nfs/dbraw/zinc/67/32/15/556673215.db2.gz AUJDRCSKUAOYTQ-NBVRZTHBSA-N 0 0 438.915 3.061 50 10 IGCARN CN(C)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011916696 556673334 /nfs/dbraw/zinc/67/33/34/556673334.db2.gz DHXHELLBOAWUDC-FQEVSTJZSA-N 0 0 439.537 3.237 50 10 IGCARN O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000058149275 556761984 /nfs/dbraw/zinc/76/19/84/556761984.db2.gz YINJKXICCZQGFA-UHFFFAOYSA-N 0 0 425.488 3.223 50 10 IGCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000062225768 556813913 /nfs/dbraw/zinc/81/39/13/556813913.db2.gz GTSPVMMALQJCLF-UHFFFAOYSA-N 0 0 427.570 3.391 50 10 IGCARN CCOC(=O)C1CCN(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)CC1 ZINC000020028748 556967858 /nfs/dbraw/zinc/96/78/58/556967858.db2.gz IULCEPZGMPAXGC-QGOAFFKASA-N 0 0 433.599 3.186 50 10 IGCARN Cc1cc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)c(C)n1-c1ccc(Cl)cc1 ZINC000048325800 557066655 /nfs/dbraw/zinc/06/66/55/557066655.db2.gz QJMFLEHXWZFPGY-GOSISDBHSA-N 0 0 429.948 3.459 50 10 IGCARN CCOC(=O)c1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000048989066 557083014 /nfs/dbraw/zinc/08/30/14/557083014.db2.gz ZJGPHCBSNAARIL-UHFFFAOYSA-N 0 0 444.484 3.392 50 10 IGCARN COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000011437400 557147324 /nfs/dbraw/zinc/14/73/24/557147324.db2.gz HEKIXBRYXDKWEK-UHFFFAOYSA-N 0 0 449.507 3.323 50 10 IGCARN CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000016957370 557158731 /nfs/dbraw/zinc/15/87/31/557158731.db2.gz YNBFOPWTKBHKQC-MOSHPQCFSA-N 0 0 437.521 3.096 50 10 IGCARN CCN1c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2C(=O)N2CCCC[C@@H]12 ZINC000097944079 557229870 /nfs/dbraw/zinc/22/98/70/557229870.db2.gz MKKGSDHQGTVTJO-DEOSSOPVSA-N 0 0 448.567 3.450 50 10 IGCARN CCOC(=O)COc1c(Br)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000098087021 557233681 /nfs/dbraw/zinc/23/36/81/557233681.db2.gz GJOPKNWSTRDCJW-KPKJPENVSA-N 0 0 446.344 3.231 50 10 IGCARN COc1ccc2c3c(n(CC(=O)NCc4ccco4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406283 557239890 /nfs/dbraw/zinc/23/98/90/557239890.db2.gz BDAJFCYJERNBHF-UHFFFAOYSA-N 0 0 444.443 3.140 50 10 IGCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000026503280 557242868 /nfs/dbraw/zinc/24/28/68/557242868.db2.gz DOFJGKPNXGYWPQ-VWKMBWMVSA-N 0 0 428.583 3.398 50 10 IGCARN Cc1csc(NC(=O)CCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)n1 ZINC000033417671 557334694 /nfs/dbraw/zinc/33/46/94/557334694.db2.gz ISRWEWGMYORLAI-VGOFMYFVSA-N 0 0 433.536 3.410 50 10 IGCARN C[C@H](C(=O)NCCc1ccc(O)c(O)c1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000033582081 557413589 /nfs/dbraw/zinc/41/35/89/557413589.db2.gz GVYUNLRDVXDMNJ-OTWJJXBCSA-N 0 0 446.525 3.186 50 10 IGCARN Cc1cc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1ccccc1 ZINC000103060349 557416951 /nfs/dbraw/zinc/41/69/51/557416951.db2.gz LDMLEHQHLXAYRS-YSIASYRMSA-N 0 0 434.492 3.160 50 10 IGCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCc4ccco4)[C@H]3C2)cc1 ZINC000104916733 557464969 /nfs/dbraw/zinc/46/49/69/557464969.db2.gz DBTQFTDCARLUNO-ILBGXUMGSA-N 0 0 447.535 3.481 50 10 IGCARN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccccc1 ZINC000003355187 562934676 /nfs/dbraw/zinc/93/46/76/562934676.db2.gz GNTAKZPQQPGERR-UHFFFAOYSA-N 0 0 440.521 3.107 50 10 IGCARN Cc1c(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C ZINC000003419115 562935501 /nfs/dbraw/zinc/93/55/01/562935501.db2.gz KSSFYUBKFPEFLX-HKWRFOASSA-N 0 0 447.564 3.155 50 10 IGCARN Cc1c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C ZINC000008687995 562963142 /nfs/dbraw/zinc/96/31/42/562963142.db2.gz KSSFYUBKFPEFLX-HMMYKYKNSA-N 0 0 447.564 3.155 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000009302891 562969083 /nfs/dbraw/zinc/96/90/83/562969083.db2.gz SWEKESDMGRCHHM-MCRQTXEHSA-N 0 0 444.553 3.137 50 10 IGCARN CCOc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1O ZINC000001049986 568654267 /nfs/dbraw/zinc/65/42/67/568654267.db2.gz FQHOUANNQSPNPC-UHFFFAOYSA-N 0 0 444.221 3.149 50 10 IGCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000001193367 568736708 /nfs/dbraw/zinc/73/67/08/568736708.db2.gz NWLSBDXSNANCFI-UHFFFAOYSA-N 0 0 435.274 3.082 50 10 IGCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000245235778 568913106 /nfs/dbraw/zinc/91/31/06/568913106.db2.gz NKFNYMLSWOYBRB-AYMMHLMVSA-N 0 0 428.872 3.119 50 10 aggregator IGCARN COc1ccc(N2CCN(C(=O)COc3cccc(-c4nnc5n4CCCC5)c3)CC2)cc1 ZINC000169755573 569093460 /nfs/dbraw/zinc/09/34/60/569093460.db2.gz FJJPTSGAKXIZEM-UHFFFAOYSA-N 0 0 447.539 3.018 50 10 IGCARN CCOC(=O)c1cc(C)n(-c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)c1C ZINC000006899534 569103459 /nfs/dbraw/zinc/10/34/59/569103459.db2.gz MLVGTTQQJDOTTG-UHFFFAOYSA-N 0 0 427.501 3.185 50 10 IGCARN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000002252890 569215001 /nfs/dbraw/zinc/21/50/01/569215001.db2.gz KHOVAHCDTVWWRM-FBKCMUNRSA-N 0 0 444.582 3.143 50 10 IGCARN COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2)cc1OC ZINC000020236588 569357387 /nfs/dbraw/zinc/35/73/87/569357387.db2.gz SVLQIJVHUBUUKG-NUIIPWOLSA-N 0 0 433.420 3.373 50 10 IGCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(SCc4ccccc4)o3)C2=N)S1 ZINC000020324738 569360318 /nfs/dbraw/zinc/36/03/18/569360318.db2.gz WWKYDZBCZRPIDF-VOPKFQMRSA-N 0 0 446.535 3.193 50 10 IGCARN COC(=O)c1cc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1Cl ZINC000095471517 569372019 /nfs/dbraw/zinc/37/20/19/569372019.db2.gz GZRNJAMAQOQDRQ-ZROIWOOFSA-N 0 0 434.235 3.359 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000003400750 569449740 /nfs/dbraw/zinc/44/97/40/569449740.db2.gz VFHBBUCTUSNDPU-GOSISDBHSA-N 0 0 425.485 3.015 50 10 IGCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccn1 ZINC000008662713 569469977 /nfs/dbraw/zinc/46/99/77/569469977.db2.gz DTKJNGOXBQGRMZ-DEDYPNTBSA-N 0 0 429.480 3.329 50 10 IGCARN CCCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1cccc(OC)c1O ZINC000008778890 569475561 /nfs/dbraw/zinc/47/55/61/569475561.db2.gz OHLDWPZJAPRART-SFHVURJKSA-N 0 0 431.514 3.250 50 10 IGCARN O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000008824253 569477158 /nfs/dbraw/zinc/47/71/58/569477158.db2.gz AONYVZGROXYABH-UHFFFAOYSA-N 0 0 427.412 3.205 50 10 IGCARN Cc1cc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1-c1ccccc1 ZINC000245228242 569499748 /nfs/dbraw/zinc/49/97/48/569499748.db2.gz LDMLEHQHLXAYRS-DFQSSKMNSA-N 0 0 434.492 3.160 50 10 IGCARN Cc1ccccc1C(=O)NN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S ZINC000009088294 569500810 /nfs/dbraw/zinc/50/08/10/569500810.db2.gz GXEHGVXAAKFYJB-FRKPEAEDSA-N 0 0 443.462 3.178 50 10 IGCARN COc1ccc(OC)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1 ZINC000009096914 569501459 /nfs/dbraw/zinc/50/14/59/569501459.db2.gz NGBRMPNBQDIJNJ-UHFFFAOYSA-N 0 0 445.427 3.275 50 10 IGCARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCc4cccnc4)[C@H]3C2)cc1 ZINC000245281397 569502145 /nfs/dbraw/zinc/50/21/45/569502145.db2.gz YFPIKUMSTOVQFT-ILBGXUMGSA-N 0 0 428.536 3.274 50 10 IGCARN CCN(CC)c1ccc(CN(C(=O)c2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009159277 569508570 /nfs/dbraw/zinc/50/85/70/569508570.db2.gz MGFODPBCOFWLPS-OAQYLSRUSA-N 0 0 430.570 3.371 50 10 IGCARN CCN(CC)c1ccc(CN(C(=O)c2ccccc2OC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009159720 569508689 /nfs/dbraw/zinc/50/86/89/569508689.db2.gz OZPBZXLPAAGQIQ-HXUWFJFHSA-N 0 0 430.570 3.371 50 10 IGCARN O=C(CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000009216125 569512079 /nfs/dbraw/zinc/51/20/79/569512079.db2.gz IRWIRYGOAYNQRL-ZJYZBMPFSA-N 0 0 444.553 3.137 50 10 IGCARN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000009216172 569512144 /nfs/dbraw/zinc/51/21/44/569512144.db2.gz VSHAXDGQWXAVKD-ODLFYWEKSA-N 0 0 449.557 3.388 50 10 IGCARN CCC(=O)NCCc1c(C=C2C(=O)NC(=S)N([C@H](C)CC)C2=O)[nH]c2ccccc21 ZINC000009312733 569521946 /nfs/dbraw/zinc/52/19/46/569521946.db2.gz DMMSJBWVRYFOOI-OPCAMPFDSA-N 0 0 426.542 3.073 50 10 IGCARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000009347895 569524339 /nfs/dbraw/zinc/52/43/39/569524339.db2.gz OGGADJMKDNAVSK-CJMVGXJBSA-N 0 0 446.981 3.261 50 10 IGCARN COc1cc(/C=C2\SC(N3CCCC3)=NC2=O)cc(I)c1O ZINC000009426228 569533285 /nfs/dbraw/zinc/53/32/85/569533285.db2.gz BCOSMWRZZSCZOD-WQLSENKSSA-N 0 0 430.267 3.072 50 10 IGCARN CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S ZINC000009462021 569537131 /nfs/dbraw/zinc/53/71/31/569537131.db2.gz YQDHISDVHIZHFE-QINSGFPZSA-N 0 0 432.571 3.143 50 10 IGCARN CCOC(=O)Cc1csc(NC(=O)CSc2ncc(-c3ccc(OC)cc3)n2C)n1 ZINC000009572345 569547717 /nfs/dbraw/zinc/54/77/17/569547717.db2.gz WGWRDNKFTQAORS-UHFFFAOYSA-N 0 0 446.554 3.389 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009588707 569549899 /nfs/dbraw/zinc/54/98/99/569549899.db2.gz XUTQDZFTKYOQGB-VWLOTQADSA-N 0 0 445.475 3.473 50 10 IGCARN COc1cccc(CNC(=O)COC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)c1 ZINC000009988056 569576845 /nfs/dbraw/zinc/57/68/45/569576845.db2.gz IMOYVHMYGLRMCX-UHFFFAOYSA-N 0 0 431.444 3.234 50 10 IGCARN CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000009827968 132244674 /nfs/dbraw/zinc/24/46/74/132244674.db2.gz BUXKLTCEDMYJDU-UHFFFAOYSA-N 0 0 448.523 3.053 50 10 IGCARN COc1ccc(N2CCN([C@H]3CCCC[C@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000006804193 132279352 /nfs/dbraw/zinc/27/93/52/132279352.db2.gz QXAQVZLOUPQGPV-PKTZIBPZSA-N 0 0 429.586 3.107 50 10 IGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009348004 132314108 /nfs/dbraw/zinc/31/41/08/132314108.db2.gz WLDUUDJWBONUQD-UHFFFAOYSA-N 0 0 428.872 3.057 50 10 IGCARN CC(=O)N1CCN(c2ccc(OCC(=O)Nc3cccc(Br)c3)cc2)CC1 ZINC000032956453 519593190 /nfs/dbraw/zinc/59/31/90/519593190.db2.gz XHIQDOLEAQBVCD-UHFFFAOYSA-N 0 0 432.318 3.135 50 10 IGCARN CCCCCCN1C(=O)/C(=C\c2[nH]c3ccccc3c2CCNC(C)=O)C(=O)NC1=S ZINC000012661911 520074800 /nfs/dbraw/zinc/07/48/00/520074800.db2.gz PGSGBBIKGDXPAH-JXAWBTAJSA-N 0 0 440.569 3.054 50 10 IGCARN CCNc1nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2c(NCC)n1 ZINC000010165940 520360174 /nfs/dbraw/zinc/36/01/74/520360174.db2.gz UDIZYDLGKSVOSS-UHFFFAOYSA-N 0 0 440.455 3.133 50 10 IGCARN CCCCOC(=O)c1c(C)c(C(=O)OCC)sc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000035592629 520720281 /nfs/dbraw/zinc/72/02/81/520720281.db2.gz XGSWARVMMGKFHK-UHFFFAOYSA-N 0 0 439.486 3.322 50 10 IGCARN CCCCc1ccc(NC(=O)CSc2nnc3nc(NCC)nc(NCC)n32)cc1 ZINC000016689841 521279340 /nfs/dbraw/zinc/27/93/40/521279340.db2.gz IJGSOJQYDVAEMX-UHFFFAOYSA-N 0 0 428.566 3.456 50 10 IGCARN CCc1ccc(-c2[nH]c3[nH]c(=O)[nH]c(=O)c3c2C2SC(C)=C(C(=O)OC)C2=O)cc1 ZINC000020897060 523853291 /nfs/dbraw/zinc/85/32/91/523853291.db2.gz VCJGPYHBCFVYTI-UHFFFAOYSA-N 0 0 425.466 3.303 50 10 IGCARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1C ZINC000022735503 525576393 /nfs/dbraw/zinc/57/63/93/525576393.db2.gz BFXJWECSNNUQOL-XMMPIXPASA-N 0 0 443.613 3.038 50 10 IGCARN C[C@@H](OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(Cl)cn1 ZINC000022018044 525894735 /nfs/dbraw/zinc/89/47/35/525894735.db2.gz QJHOGRNBXLVSDX-LLVKDONJSA-N 0 0 449.850 3.277 50 10 IGCARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c(C)n1-c1ccccc1 ZINC000012532544 526212148 /nfs/dbraw/zinc/21/21/48/526212148.db2.gz UOTZDGINQJGGLI-UHFFFAOYSA-N 0 0 437.452 3.446 50 10 IGCARN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020622914 527048441 /nfs/dbraw/zinc/04/84/41/527048441.db2.gz XZRZRLRQIVPOIR-XLNRJJMWSA-N 0 0 432.524 3.045 50 10 IGCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000002422558 535425398 /nfs/dbraw/zinc/42/53/98/535425398.db2.gz AGPIQJKPRSREAK-AQTBWJFISA-N 0 0 448.573 3.478 50 10 IGCARN COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1 ZINC000001462362 536677798 /nfs/dbraw/zinc/67/77/98/536677798.db2.gz XCQVPHFQZXFCTD-UHFFFAOYSA-N 0 0 425.504 3.035 50 10 IGCARN COc1ccc(N2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1 ZINC000003333963 536688143 /nfs/dbraw/zinc/68/81/43/536688143.db2.gz KHGXZECUMGWXGW-QHCPKHFHSA-N 0 0 445.519 3.204 50 10 IGCARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@@H](c3ccccc3O)CC4=O)CC2)cc1 ZINC000009060708 536702580 /nfs/dbraw/zinc/70/25/80/536702580.db2.gz VLFILELVRMQYDQ-QGZVFWFLSA-N 0 0 430.508 3.430 50 10 IGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000000657696 555525771 /nfs/dbraw/zinc/52/57/71/555525771.db2.gz GEJONMPILTYULH-UHFFFAOYSA-N 0 0 434.876 3.371 50 10 IGCARN COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(N(C)C)cc2)c1 ZINC000000909893 555582569 /nfs/dbraw/zinc/58/25/69/555582569.db2.gz YSBZMRDTRVQZIJ-FQEVSTJZSA-N 0 0 426.542 3.201 50 10 IGCARN CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21 ZINC000001087686 555626947 /nfs/dbraw/zinc/62/69/47/555626947.db2.gz HRGHSWQCPLUSCV-YAWLZAOSSA-N 0 0 439.356 3.176 50 10 IGCARN CCCC[C@H](CC)CN1C(=O)/C(=C2\c3ccccc3N(CC(N)=O)C2=O)SC1=S ZINC000001784192 555714925 /nfs/dbraw/zinc/71/49/25/555714925.db2.gz OOORDJPTGHAKOE-FKEVTRRJSA-N 0 0 431.583 3.306 50 10 IGCARN COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C1=O ZINC000002184056 555754563 /nfs/dbraw/zinc/75/45/63/555754563.db2.gz QIRURQBBAAWFTL-VCHYOVAHSA-N 0 0 442.493 3.398 50 10 IGCARN COc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1 ZINC000002315652 556079310 /nfs/dbraw/zinc/07/93/10/556079310.db2.gz BQQPUTWKHVZEPR-UHFFFAOYSA-N 0 0 433.464 3.163 50 10 IGCARN CC(C)Oc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008590081 556188642 /nfs/dbraw/zinc/18/86/42/556188642.db2.gz WDJHNOKQVUDBIL-OAQYLSRUSA-N 0 0 430.570 3.369 50 10 IGCARN CC[C@H](C)Oc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000009259380 556267795 /nfs/dbraw/zinc/26/77/95/556267795.db2.gz OSKVLBFGRDRNKB-JTQLQIEISA-N 0 0 441.347 3.234 50 10 IGCARN COc1ccc2[nH]cc(/C=C3\SC(=S)N(NC(=O)c4cccc(O)c4)C3=O)c2c1 ZINC000013734670 556297151 /nfs/dbraw/zinc/29/71/51/556297151.db2.gz MLOMRJVUTKYCRA-IUXPMGMMSA-N 0 0 425.491 3.428 50 10 IGCARN COc1ccc(-n2ncc(C(=O)NCc3ccc(N4CCCC4)cc3)c2C(F)(F)F)nn1 ZINC000028333676 556452797 /nfs/dbraw/zinc/45/27/97/556452797.db2.gz LPUOMLJESPGRGL-UHFFFAOYSA-N 0 0 446.433 3.220 50 10 IGCARN COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccc(OC)cc43)CC2)cc1 ZINC000013073217 556454328 /nfs/dbraw/zinc/45/43/28/556454328.db2.gz YOWVWUKQRCIJFD-UHFFFAOYSA-N 0 0 442.537 3.069 50 10 IGCARN CC(=O)N(C(C)=O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000015015758 556484852 /nfs/dbraw/zinc/48/48/52/556484852.db2.gz RUDZXDWMSCRQJJ-SXGWCWSVSA-N 0 0 431.451 3.366 50 10 IGCARN COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCCN3CCOCC3)C2=O)cc1 ZINC000013165696 556498286 /nfs/dbraw/zinc/49/82/86/556498286.db2.gz RLQUONAVPJXTPM-NMWGTECJSA-N 0 0 434.540 3.032 50 10 IGCARN O=C1/C(=C/N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)SC(=S)N1CCc1ccccc1 ZINC000030819332 556506442 /nfs/dbraw/zinc/50/64/42/556506442.db2.gz PQAARVOAKNUHBB-VOVPWFJUSA-N 0 0 437.590 3.212 50 10 IGCARN 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CCOc1cc(/C=C2/SC(=S)N(CCN3CCOCC3)C2=O)cc(Cl)c1OC ZINC000098002417 557189196 /nfs/dbraw/zinc/18/91/96/557189196.db2.gz IESKMWJDVRXFJS-FOWTUZBSSA-N 0 0 442.990 3.281 50 10 IGCARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(c5cnccn5)CC4)c23)cc1 ZINC000218557860 557207354 /nfs/dbraw/zinc/20/73/54/557207354.db2.gz XIPOXZRQEJBBFU-UHFFFAOYSA-N 0 0 444.491 3.490 50 10 IGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@H](C)C[C@H](C)C3)nc12 ZINC000026458762 557241558 /nfs/dbraw/zinc/24/15/58/557241558.db2.gz SZOJRRCUUWFJAR-QYAPNPRASA-N 0 0 428.583 3.316 50 10 IGCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026503287 557242818 /nfs/dbraw/zinc/24/28/18/557242818.db2.gz DOFJGKPNXGYWPQ-XNHXUMAHSA-N 0 0 428.583 3.398 50 10 IGCARN O=C(NN1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000027533898 557264428 /nfs/dbraw/zinc/26/44/28/557264428.db2.gz JKDVLTYPSLZXMQ-NTEUORMPSA-N 0 0 425.451 3.017 50 10 IGCARN 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CCNc1nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2c(NCC)n1 ZINC000016689847 556627386 /nfs/dbraw/zinc/62/73/86/556627386.db2.gz FFNSLTJHEOOYBR-UHFFFAOYSA-N 0 0 440.455 3.133 50 10 IGCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000016805141 556643402 /nfs/dbraw/zinc/64/34/02/556643402.db2.gz PZMASHSSYHBFRU-FWEMMINBSA-N 0 0 444.582 3.285 50 10 IGCARN CN(Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1ccccc1O ZINC000055100378 556734605 /nfs/dbraw/zinc/73/46/05/556734605.db2.gz RYYYAKFNVIBTBH-IBGZPJMESA-N 0 0 425.558 3.482 50 10 IGCARN COc1ccc(C=C2SC(=S)N(CC(=O)OCC(=O)c3ccccc3)C2=O)cc1 ZINC000096401960 556760489 /nfs/dbraw/zinc/76/04/89/556760489.db2.gz VWPXPZWLZPPXGN-WOJGMQOQSA-N 0 0 427.503 3.323 50 10 IGCARN CC1=NN(c2cccc3ccccc32)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1O ZINC000136546462 556818543 /nfs/dbraw/zinc/81/85/43/556818543.db2.gz MOKXBYFWIDHUMK-XMHGGMMESA-N 0 0 438.443 3.191 50 10 IGCARN N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356699 557010807 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COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1c(Cl)cccc1Cl ZINC000000979666 568648605 /nfs/dbraw/zinc/64/86/05/568648605.db2.gz TUMXSZLYWJPLGR-UHFFFAOYSA-N 0 0 437.304 3.495 50 10 IGCARN Cc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003445580 568749542 /nfs/dbraw/zinc/74/95/42/568749542.db2.gz ZKEFGBQPQBUQIF-UHFFFAOYSA-N 0 0 446.419 3.324 50 10 IGCARN CCN1c2ccc(Br)cc2/C(=C2/SC(=S)N(CCCOC)C2=O)C1=O ZINC000016730315 568792308 /nfs/dbraw/zinc/79/23/08/568792308.db2.gz RELNVLGZFYSTPC-YPKPFQOOSA-N 0 0 441.372 3.424 50 10 IGCARN CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1 ZINC000015779484 568824949 /nfs/dbraw/zinc/82/49/49/568824949.db2.gz XLWDURPTWNLQNG-UHFFFAOYSA-N 0 0 428.584 3.428 50 10 IGCARN COCCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S ZINC000006288653 568882094 /nfs/dbraw/zinc/88/20/94/568882094.db2.gz XTTXKWNCTPKHBC-XDHOZWIPSA-N 0 0 437.496 3.102 50 10 IGCARN O=C(C1=CN(c2cccc(Br)c2)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000065096253 569104137 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Cc1cc(C(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)c(C)n1-c1ccccc1F ZINC000009157636 569508438 /nfs/dbraw/zinc/50/84/38/569508438.db2.gz OLLWEOPRSHTACN-HNNXBMFYSA-N 0 0 430.505 3.272 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009285563 569519168 /nfs/dbraw/zinc/51/91/68/569519168.db2.gz UMZYMJDMMGSPJI-UHFFFAOYSA-N 0 0 447.403 3.210 50 10 IGCARN COc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)N3CCCC[C@H]3CCO)C2=O)cc1 ZINC000009348133 569524393 /nfs/dbraw/zinc/52/43/93/569524393.db2.gz AXNPEGHUKSQKDW-BKJUIBSQSA-N 0 0 434.583 3.048 50 10 IGCARN CN(C)c1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009458571 569536762 /nfs/dbraw/zinc/53/67/62/569536762.db2.gz OCWJKVPUJHHZDD-IBGZPJMESA-N 0 0 436.961 3.001 50 10 IGCARN COc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c3ccccc32)cc1 ZINC000006287818 193896266 /nfs/dbraw/zinc/89/62/66/193896266.db2.gz DUBTXOQIYUTPJD-UHFFFAOYSA-N 0 0 449.532 3.328 50 10 IGCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(Cl)cc4)n3)CC2)cc1 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0 0 427.526 3.048 50 10 IGCARN CCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC ZINC000001799479 555716639 /nfs/dbraw/zinc/71/66/39/555716639.db2.gz BBKYMOUXVNUBGB-ATVHPVEESA-N 0 0 429.523 3.425 50 10 IGCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1OC ZINC000001801854 555717218 /nfs/dbraw/zinc/71/72/18/555717218.db2.gz MFKWBNVUSKHJDA-GDNBJRDFSA-N 0 0 433.511 3.230 50 10 IGCARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000002830504 555831615 /nfs/dbraw/zinc/83/16/15/555831615.db2.gz KIACREKGGZHOGR-NACCWKTGSA-N 0 0 428.466 3.421 50 10 IGCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O ZINC000006378717 556085862 /nfs/dbraw/zinc/08/58/62/556085862.db2.gz HJPZKXGVGBGHLR-WOJGMQOQSA-N 0 0 442.493 3.480 50 10 IGCARN CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000008589994 556188608 /nfs/dbraw/zinc/18/86/08/556188608.db2.gz ROLNREIMXREQHU-MRXNPFEDSA-N 0 0 438.347 3.457 50 10 IGCARN O=C(NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCO2 ZINC000008738213 556205160 /nfs/dbraw/zinc/20/51/60/556205160.db2.gz DJMSAOYGEAMZOU-UHFFFAOYSA-N 0 0 430.441 3.318 50 10 IGCARN CCCCC1(CC(=O)N2CCOCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000008780975 556214606 /nfs/dbraw/zinc/21/46/06/556214606.db2.gz BNDDPCPBEWWWNG-UHFFFAOYSA-N 0 0 435.524 3.407 50 10 IGCARN CCN1C(=O)C(=Cc2cc(Br)c(Br)o2)C(=O)N(CC)C1=S ZINC000009323246 556281349 /nfs/dbraw/zinc/28/13/49/556281349.db2.gz DIEAPKAOABYOKS-UHFFFAOYSA-N 0 0 436.125 3.184 50 10 IGCARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O ZINC000013711789 556284508 /nfs/dbraw/zinc/28/45/08/556284508.db2.gz IGTWUSOWMRINPS-YVLHZVERSA-N 0 0 430.507 3.259 50 10 IGCARN CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)C1=O ZINC000013013943 556436570 /nfs/dbraw/zinc/43/65/70/556436570.db2.gz XAPZPQYBDZNICQ-UHFFFAOYSA-N 0 0 443.475 3.070 50 10 IGCARN CCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000033315786 556560576 /nfs/dbraw/zinc/56/05/76/556560576.db2.gz VZNXFPDFDJYMKS-XNTDXEJSSA-N 0 0 426.523 3.429 50 10 IGCARN CCOc1c(Cl)cc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000015944752 556566607 /nfs/dbraw/zinc/56/66/07/556566607.db2.gz YLFMMLNQWUVRHK-CXUHLZMHSA-N 0 0 449.916 3.201 50 10 IGCARN Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000100781525 556669740 /nfs/dbraw/zinc/66/97/40/556669740.db2.gz ANDUNTDNOOWLFB-PXLXIMEGSA-N 0 0 446.551 3.333 50 10 IGCARN COc1ccc(N2CCN([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000018249982 556688136 /nfs/dbraw/zinc/68/81/36/556688136.db2.gz GGAYMMPUDMQRQN-LJQANCHMSA-N 0 0 433.430 3.168 50 10 IGCARN CN(C)c1ccc(/C=C(\C(=O)N2CCN(Cc3ccccc3)CC2)n2ccccc2=O)cc1 ZINC000020123537 556987537 /nfs/dbraw/zinc/98/75/37/556987537.db2.gz CPNCURIBADXHJA-LKUDQCMESA-N 0 0 442.563 3.257 50 10 IGCARN COc1ccc(N2CCN(C(=O)CSc3cc(C)nc(-c4cccnc4)n3)CC2)cc1 ZINC000049007085 557085754 /nfs/dbraw/zinc/08/57/54/557085754.db2.gz 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CC1=NN(c2ccccc2)C(=O)C1=CC1SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000334158972 568751090 /nfs/dbraw/zinc/75/10/90/568751090.db2.gz NIIDHAAIESSRKR-GFAPJHNFSA-N 0 0 435.552 3.150 50 10 IGCARN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000001958827 568923856 /nfs/dbraw/zinc/92/38/56/568923856.db2.gz UMCBIVLATDGWJP-MHWRWJLKSA-N 0 0 445.478 3.158 50 10 IGCARN Cc1c2c(nn1-c1ccccc1)c(C)nn([C@H](C)C(=O)NCc1ccc(N(C)C)cc1)c2=O ZINC000064971316 569076147 /nfs/dbraw/zinc/07/61/47/569076147.db2.gz SHSBJOHHEVIZET-GOSISDBHSA-N 0 0 444.539 3.142 50 10 IGCARN CCCCOc1ccc(C(=O)NC2=N[C@H](c3cc(OC)ccc3OC)CC(=O)N2)cc1 ZINC000006871071 569094780 /nfs/dbraw/zinc/09/47/80/569094780.db2.gz QRUXMUKFUQVHRX-IBGZPJMESA-N 0 0 425.485 3.230 50 10 IGCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCC2)N2CCc3ccccc3C2)cc1 ZINC000036683771 569132668 /nfs/dbraw/zinc/13/26/68/569132668.db2.gz SRDUURAADMQSIA-VWLOTQADSA-N 0 0 448.611 3.417 50 10 IGCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCC2)N2CCc3ccccc3C2)cc1 ZINC000036683763 569132714 /nfs/dbraw/zinc/13/27/14/569132714.db2.gz DYNCZOJCSJEIKF-DEOSSOPVSA-N 0 0 434.584 3.027 50 10 IGCARN CN(C)c1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 ZINC000002533585 569180956 /nfs/dbraw/zinc/18/09/56/569180956.db2.gz NWGMKNSVWNOAEH-LFIBNONCSA-N 0 0 427.327 3.194 50 10 IGCARN COCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000002255341 569216770 /nfs/dbraw/zinc/21/67/70/569216770.db2.gz KHCGJWAADJOVRI-WJDWOHSUSA-N 0 0 446.598 3.309 50 10 IGCARN CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C ZINC000013125714 569311125 /nfs/dbraw/zinc/31/11/25/569311125.db2.gz DLBPCGWZWUCPHV-UNOMPAQXSA-N 0 0 432.480 3.248 50 10 IGCARN Cc1[nH]c2ccc(C)cc2c1/C=C1\C(=N)N2N=C(S(=O)(=O)CC(C)C)SC2=NC1=O ZINC000020208706 569356063 /nfs/dbraw/zinc/35/60/63/569356063.db2.gz LNEFSZSSGFHZID-RRESGWQXSA-N 0 0 443.554 3.432 50 10 IGCARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3cccc4ccccc34)C2=N)S1 ZINC000020208646 569356069 /nfs/dbraw/zinc/35/60/69/569356069.db2.gz 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Cc1cc(-c2csc(NC(=O)CN3C(=O)NC(C)(C)C3=O)n2)c(C)n1-c1ccccc1 ZINC000009349253 569524672 /nfs/dbraw/zinc/52/46/72/569524672.db2.gz LRTMKGBVIZMMJE-UHFFFAOYSA-N 0 0 437.525 3.487 50 10 IGCARN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cc[nH+]cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009424329 569533047 /nfs/dbraw/zinc/53/30/47/569533047.db2.gz LIYBQSRRAHJTGC-MOSHPQCFSA-N 0 0 432.505 3.329 50 10 IGCARN COc1ccccc1/C=C1\SC(=S)N([C@H](C)C(=O)NCCc2ccc(O)cc2)C1=O ZINC000009429897 569533835 /nfs/dbraw/zinc/53/38/35/569533835.db2.gz XCAMVXYQFUMYFM-RMENWYJGSA-N 0 0 442.562 3.349 50 10 IGCARN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-])CCCC2 ZINC000010186429 569578344 /nfs/dbraw/zinc/57/83/44/569578344.db2.gz BFQYYWUHSKXABQ-MRXNPFEDSA-N 0 0 430.526 3.375 50 10 IGCARN CCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nnc1-c1cccs1 ZINC000003445116 132265640 /nfs/dbraw/zinc/26/56/40/132265640.db2.gz HISIGQQKBOQPJY-UHFFFAOYSA-N 0 0 443.598 3.476 50 10 IGCARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035962103 521089394 /nfs/dbraw/zinc/08/93/94/521089394.db2.gz FKKXBTPUWFTFIC-FQEVSTJZSA-N 0 0 430.936 3.241 50 10 IGCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2CCN(c3ccccc3)CC2)cc1 ZINC000012563477 522173697 /nfs/dbraw/zinc/17/36/97/522173697.db2.gz MLYGTTBMQVCVDB-VWLOTQADSA-N 0 0 436.600 3.082 50 10 IGCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Br)N2CCOCC2)cc1 ZINC000020603959 522241056 /nfs/dbraw/zinc/24/10/56/522241056.db2.gz CSBUWOHCAUCFHY-HXUWFJFHSA-N 0 0 432.362 3.318 50 10 IGCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1)C(=O)NC(C)(C)C ZINC000035960699 523653259 /nfs/dbraw/zinc/65/32/59/523653259.db2.gz LZKZPDRQCRXEQH-NRFANRHFSA-N 0 0 439.560 3.159 50 10 IGCARN CN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCOCC3)ccc21 ZINC000022733402 523998430 /nfs/dbraw/zinc/99/84/30/523998430.db2.gz LXVJCUHTBKQSNJ-OAQYLSRUSA-N 0 0 444.373 3.245 50 10 IGCARN Cc1cc(S(=O)(=O)N(C)Cc2ccc(N3CCOCC3)cc2)ccc1Br ZINC000012555646 525390314 /nfs/dbraw/zinc/39/03/14/525390314.db2.gz IQTTTZSQDFYYBX-UHFFFAOYSA-N 0 0 439.375 3.415 50 10 IGCARN Cc1ccsc1CN(C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000035361602 525838425 /nfs/dbraw/zinc/83/84/25/525838425.db2.gz ILOVSLDWPYUNHE-UHFFFAOYSA-N 0 0 431.583 3.426 50 10 IGCARN COc1ccc(N2CCC(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009851548 536670487 /nfs/dbraw/zinc/67/04/87/536670487.db2.gz XFJLWHACBNJTTQ-UHFFFAOYSA-N 0 0 433.486 3.005 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34)CC2)cc1 ZINC000002957286 536688958 /nfs/dbraw/zinc/68/89/58/536688958.db2.gz GMRPFUWWOOSSER-UHFFFAOYSA-N 0 0 448.910 3.472 50 10 IGCARN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)N(c2ccccc2)C1=O ZINC000009805941 536852997 /nfs/dbraw/zinc/85/29/97/536852997.db2.gz MABFNOMQAYRLOW-PGMHBOJBSA-N 0 0 431.448 3.208 50 10 IGCARN COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(N(C)C)cc2)c(OC)c1 ZINC000001162289 555662314 /nfs/dbraw/zinc/66/23/14/555662314.db2.gz MHYCVYBHOZEESS-HXUWFJFHSA-N 0 0 426.542 3.201 50 10 IGCARN COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000001213666 555683083 /nfs/dbraw/zinc/68/30/83/555683083.db2.gz GTIPSFWDUFHOOK-UHFFFAOYSA-N 0 0 448.522 3.305 50 10 IGCARN Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1 ZINC000002960715 555867643 /nfs/dbraw/zinc/86/76/43/555867643.db2.gz FIQVVMOQOUUORY-ZSOIEALJSA-N 0 0 448.551 3.195 50 10 IGCARN CCCOc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008972186 556237514 /nfs/dbraw/zinc/23/75/14/556237514.db2.gz JFXGHQCIXGRHKW-FQEVSTJZSA-N 0 0 430.570 3.371 50 10 IGCARN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1cc(OC)c(OC)c(OC)c1 ZINC000009189868 556252631 /nfs/dbraw/zinc/25/26/31/556252631.db2.gz QMEGFVVTCPSKCH-STZFKDTASA-N 0 0 439.468 3.364 50 10 IGCARN Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1-c1ccccc1 ZINC000030958214 556518235 /nfs/dbraw/zinc/51/82/35/556518235.db2.gz JZUKEOLWJMAZNF-UHFFFAOYSA-N 0 0 429.567 3.302 50 10 IGCARN C[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000013575141 556525273 /nfs/dbraw/zinc/52/52/73/556525273.db2.gz GVDRFWICJLERNF-QCIGAMRASA-N 0 0 444.553 3.135 50 10 IGCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000016713650 556630681 /nfs/dbraw/zinc/63/06/81/556630681.db2.gz LAJNRDOXYSLOJI-LKKYZFDUSA-N 0 0 432.571 3.061 50 10 IGCARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137920503 556699045 /nfs/dbraw/zinc/69/90/45/556699045.db2.gz VDEZKUQXZXNLAT-PCCBWWKXSA-N 0 0 447.403 3.057 50 10 IGCARN COc1ccc(N2CN=C3S[C@@H](CC(=O)Nc4ccccc4)C(=O)N3C2)cc1Cl ZINC000072332989 556751509 /nfs/dbraw/zinc/75/15/09/556751509.db2.gz SPXBESHEQUUKOX-KRWDZBQOSA-N 0 0 430.917 3.412 50 10 IGCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000096850548 556847538 /nfs/dbraw/zinc/84/75/38/556847538.db2.gz LVHHDVYHEGHVMY-UFYCRDLUSA-N 0 0 433.435 3.259 50 10 IGCARN C[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000043730169 556873313 /nfs/dbraw/zinc/87/33/13/556873313.db2.gz ANYXSGLZRQIGMO-FJLNVPPCSA-N 0 0 444.553 3.135 50 10 IGCARN O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000019791361 556915153 /nfs/dbraw/zinc/91/51/53/556915153.db2.gz XDTBLTBYLVNGAU-UHFFFAOYSA-N 0 0 445.766 3.315 50 10 IGCARN COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCCN2CCOCC2)cc1 ZINC000020059850 556975714 /nfs/dbraw/zinc/97/57/14/556975714.db2.gz ZQDMOVIMLMDEKN-NMWGTECJSA-N 0 0 434.540 3.032 50 10 IGCARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)N2CC[NH+](C)CC2)cc1 ZINC000023080571 556997860 /nfs/dbraw/zinc/99/78/60/556997860.db2.gz LJCTVIWQCAMLMO-NRFANRHFSA-N 0 0 434.506 3.490 50 10 IGCARN CN1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)CC1 ZINC000023109668 557004181 /nfs/dbraw/zinc/00/41/81/557004181.db2.gz UDIGZAXCMGKMGJ-XSFVSMFZSA-N 0 0 438.509 3.392 50 10 IGCARN CCOC(=O)c1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000048988632 557083138 /nfs/dbraw/zinc/08/31/38/557083138.db2.gz VXGIRAABQGZUKC-UHFFFAOYSA-N 0 0 444.484 3.392 50 10 IGCARN COc1ccc(N2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)cc1 ZINC000023473949 557093659 /nfs/dbraw/zinc/09/36/59/557093659.db2.gz SVZPZFGCKBLPIE-UHFFFAOYSA-N 0 0 437.569 3.084 50 10 IGCARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CN(C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673857 557105342 /nfs/dbraw/zinc/10/53/42/557105342.db2.gz GTUAAADDXRIXIT-MHECFPHRSA-N 0 0 428.577 3.049 50 10 IGCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000023721837 557110471 /nfs/dbraw/zinc/11/04/71/557110471.db2.gz QNCRTJIUHOKPDU-DEOSSOPVSA-N 0 0 445.519 3.219 50 10 IGCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)[C@@H]3CCCCN3C4=O)CC2)cc1 ZINC000097138974 557212415 /nfs/dbraw/zinc/21/24/15/557212415.db2.gz BINVCNQZFUTJSS-QHCPKHFHSA-N 0 0 434.540 3.060 50 10 IGCARN NS(=O)(=O)c1ccc(CCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000604404870 557248026 /nfs/dbraw/zinc/24/80/26/557248026.db2.gz HLFUORZFJZTDKJ-UHFFFAOYSA-N 0 0 430.485 3.103 50 10 IGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)CN2CCOCC2)c2ccccc12 ZINC000101267599 557268679 /nfs/dbraw/zinc/26/86/79/557268679.db2.gz FGZRYFQVUKZIRU-NMWDDECMSA-N 0 0 444.535 3.141 50 10 IGCARN COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+](C)Cc4ccccc4)c3[O-])CC2)cc1 ZINC000101373528 557276911 /nfs/dbraw/zinc/27/69/11/557276911.db2.gz WWMPQTZVLMBQMY-UHFFFAOYSA-N 0 0 449.551 3.308 50 10 IGCARN COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCCN3CCOCC3)C2=O)cc1 ZINC000101842571 557295952 /nfs/dbraw/zinc/29/59/52/557295952.db2.gz RLQUONAVPJXTPM-FCDQGJHFSA-N 0 0 434.540 3.032 50 10 IGCARN CCOC(=O)/C=C(\NC(=O)Nc1ccc(C)cc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000100218127 557370563 /nfs/dbraw/zinc/37/05/63/557370563.db2.gz ZTNDROMEOLJBQD-OQKWZONESA-N 0 0 438.528 3.352 50 10 IGCARN COc1ccc(N2CCN([C@H](CNC(=O)C(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000090485764 563180589 /nfs/dbraw/zinc/18/05/89/563180589.db2.gz OCFSMXFBBOMCBJ-OAQYLSRUSA-N 0 0 425.529 3.059 50 10 IGCARN COc1ccc(N2CCN(C(=O)C3CCN(Cc4nc5ccccc5n4C)CC3)CC2)cc1 ZINC000248090011 568633849 /nfs/dbraw/zinc/63/38/49/568633849.db2.gz UZSCVWWDSBTVSG-UHFFFAOYSA-N 0 0 447.583 3.143 50 10 IGCARN Cc1ccc(C)c(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C)C3=O)C2=O)c1 ZINC000016729583 568792284 /nfs/dbraw/zinc/79/22/84/568792284.db2.gz APHLZUBUMBLUAH-HNENSFHCSA-N 0 0 437.546 3.490 50 10 IGCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000169299799 568931434 /nfs/dbraw/zinc/93/14/34/568931434.db2.gz NKFNYMLSWOYBRB-IDVKNYFZSA-N 0 0 428.872 3.119 50 10 aggregator IGCARN CC(=O)N1CCN(c2ccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)cc2)CC1 ZINC000170604536 569143489 /nfs/dbraw/zinc/14/34/89/569143489.db2.gz FYGHDJBHAGARKY-UHFFFAOYSA-N 0 0 445.502 3.211 50 10 IGCARN C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCC(C(N)=O)CC1 ZINC000002739451 569419794 /nfs/dbraw/zinc/41/97/94/569419794.db2.gz PXWRWXPNJXNOGT-UVTDQMKNSA-N 0 0 437.447 3.033 50 10 IGCARN COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)cc1OC ZINC000008721142 569471696 /nfs/dbraw/zinc/47/16/96/569471696.db2.gz XQMFRFFYNYXPPQ-UHFFFAOYSA-N 0 0 443.363 3.353 50 10 IGCARN CN1C(=O)C(=Cc2c(-c3ccc(Br)cc3)nc3sccn23)C(=O)N(C)C1=O ZINC000008782173 569475756 /nfs/dbraw/zinc/47/57/56/569475756.db2.gz MTXRWMOSHVRPDQ-UHFFFAOYSA-N 0 0 445.298 3.259 50 10 IGCARN COc1ccc(-c2ccc(/C=C3/SC(=S)N(N4CCOCC4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000008819007 569477010 /nfs/dbraw/zinc/47/70/10/569477010.db2.gz OFDUXCBMHLVBIG-GZTJUZNOSA-N 0 0 447.494 3.312 50 10 IGCARN O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1CCCO ZINC000009122125 569504115 /nfs/dbraw/zinc/50/41/15/569504115.db2.gz XUGVRSLJPXIMHI-PTNGSMBKSA-N 0 0 426.270 3.034 50 10 IGCARN Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1-c1ccccn1 ZINC000009221436 569512613 /nfs/dbraw/zinc/51/26/13/569512613.db2.gz CGYJJBFIJWWKKP-NRFANRHFSA-N 0 0 441.491 3.316 50 10 IGCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000009796774 569568522 /nfs/dbraw/zinc/56/85/22/569568522.db2.gz QNUICDIQIJEQBD-GOSISDBHSA-N 0 0 433.599 3.138 50 10 IGCARN