smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(Br)ccc1OC ZINC000001133491 194040703 /nfs/dbraw/zinc/04/07/03/194040703.db2.gz ISKRPBWKLRSBMJ-BOPFTXTBSA-N 0 0 488.334 4.352 50 10 JICARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Br)cc1 ZINC000001237764 194078253 /nfs/dbraw/zinc/07/82/53/194078253.db2.gz XMJXKHRGVOUMHN-YVLHZVERSA-N 0 0 491.388 4.408 50 10 JICARN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OC(C)C)c(OC)c3)SC2=S)cc1 ZINC000001417334 194117457 /nfs/dbraw/zinc/11/74/57/194117457.db2.gz BNJJVGPDAATDQX-XDHOZWIPSA-N 0 0 458.561 4.037 50 10 JICARN CC(=O)N1C(=O)/C(=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001736958 194132534 /nfs/dbraw/zinc/13/25/34/194132534.db2.gz CWUBJEJSHRSAMC-NXVVXOECSA-N 0 0 459.346 4.118 50 10 JICARN Cc1cc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003298810 194271625 /nfs/dbraw/zinc/27/16/25/194271625.db2.gz HUIITTLVFKTBAK-UHFFFAOYSA-N 0 0 491.512 4.285 50 10 JICARN Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C)n1-c1ccc(F)cc1 ZINC000003420369 194318474 /nfs/dbraw/zinc/31/84/74/194318474.db2.gz MDFHHSVGBVRLKK-UHFFFAOYSA-N 0 0 465.449 4.269 50 10 JICARN CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1 ZINC000003865612 194365211 /nfs/dbraw/zinc/36/52/11/194365211.db2.gz FPJFAUOGVPUIOB-FXBPSFAMSA-N 0 0 470.616 4.092 50 10 JICARN CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2 ZINC000003880297 194366490 /nfs/dbraw/zinc/36/64/90/194366490.db2.gz NZUQEPCQQATCGL-UHFFFAOYSA-N 0 0 451.591 4.366 50 10 JICARN C=CC(=O)N1c2c(C)cccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C ZINC000009056343 194513689 /nfs/dbraw/zinc/51/36/89/194513689.db2.gz ATUUBMOGTSIPLL-UHFFFAOYSA-N 0 0 475.613 4.382 50 10 JICARN COc1ccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4cccc(Cl)c4)o3)CC2)cc1 ZINC000009115414 194535127 /nfs/dbraw/zinc/53/51/27/194535127.db2.gz ODVNQAKCHINRND-WJOKGBTCSA-N 0 0 458.967 4.212 50 10 JICARN CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(c1cc(OC)c(OC)c(OC)c1)C3 ZINC000009422819 194765128 /nfs/dbraw/zinc/76/51/28/194765128.db2.gz AMVNGQUTLZFRBS-UHFFFAOYSA-N 0 0 497.544 4.288 50 10 JICARN COc1ccc(N2CCN(C(=O)CCc3c(C)nc4cc(-c5ccccc5)nn4c3C)CC2)cc1 ZINC000009609307 194811837 /nfs/dbraw/zinc/81/18/37/194811837.db2.gz BFDNJFFHVPCDRB-UHFFFAOYSA-N 0 0 469.589 4.303 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009672719 194877986 /nfs/dbraw/zinc/87/79/86/194877986.db2.gz HETBEAANIVCYHK-BSEYFRJRSA-N 0 0 459.493 4.379 50 10 JICARN Cc1cc(C(=O)CSc2ncc(-c3ccc(C)cc3)n2C)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000009715269 194912814 /nfs/dbraw/zinc/91/28/14/194912814.db2.gz SQDHTXIOTGKOMX-IBGZPJMESA-N 0 0 457.621 4.148 50 10 JICARN CC(C)Oc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000009955727 195036312 /nfs/dbraw/zinc/03/63/12/195036312.db2.gz TUGUWQJQSBLIEG-MRXNPFEDSA-N 0 0 457.482 4.433 50 10 JICARN Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)n2C)c1 ZINC000012609832 195053914 /nfs/dbraw/zinc/05/39/14/195053914.db2.gz XOQUUQHJRSSCFN-QHCPKHFHSA-N 0 0 479.650 4.156 50 10 JICARN C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2C1 ZINC000012682714 195084873 /nfs/dbraw/zinc/08/48/73/195084873.db2.gz FUNKTJXEQUVCFE-AWEZNQCLSA-N 0 0 459.523 4.444 50 10 JICARN Cc1cc(C)nc(Sc2ccc(C=C3C(=O)OC(C)(C(C)(C)C)OC3=O)cc2[N+](=O)[O-])n1 ZINC000012655214 195078032 /nfs/dbraw/zinc/07/80/32/195078032.db2.gz VNAQTLVZFRHQBM-UHFFFAOYSA-N 0 0 457.508 4.399 50 10 JICARN COc1ccc(N2CCN(c3ccc(-c4noc(-c5cccnc5)n4)cc3[N+](=O)[O-])CC2)cc1 ZINC000020894362 195238679 /nfs/dbraw/zinc/23/86/79/195238679.db2.gz JIVVAKXPYUAAIH-UHFFFAOYSA-N 0 0 458.478 4.042 50 10 JICARN Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(c1[C@H](c1cccc(O)c1O)N2)n(C)c(=O)n(C)c3=O ZINC000020898566 195240600 /nfs/dbraw/zinc/24/06/00/195240600.db2.gz SJSQSJWLBKJEJP-QHCPKHFHSA-N 0 0 494.551 4.238 50 10 JICARN CC1=NN(c2ccccc2)C(=O)C1=CNCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O ZINC000102918864 130388943 /nfs/dbraw/zinc/38/89/43/130388943.db2.gz SHQOBSHXLWPFNZ-AIWOHFTESA-N 0 0 466.950 4.273 50 10 JICARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccccc1 ZINC000006226587 520481597 /nfs/dbraw/zinc/48/15/97/520481597.db2.gz QZONATYFZYEZID-ASSGYOTOSA-N 0 0 497.620 4.206 50 10 JICARN CCCCN1c2ccc(Br)cc2/C(=C2/SC(=S)N(CCCOC)C2=O)C1=O ZINC000016731915 520598833 /nfs/dbraw/zinc/59/88/33/520598833.db2.gz PGNOHAULFADRCM-NXVVXOECSA-N 0 0 469.426 4.204 50 10 JICARN CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cccc1OC ZINC000016267414 520795332 /nfs/dbraw/zinc/79/53/32/520795332.db2.gz UUBSDTUNLIFVOR-PDGQHHTCSA-N 0 0 459.545 4.052 50 10 JICARN CCOc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1OCC ZINC000012412106 520850653 /nfs/dbraw/zinc/85/06/53/520850653.db2.gz YTFSTYNVWFBUTK-HAVVHWLPSA-N 0 0 451.592 4.272 50 10 JICARN CCOc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1OCC ZINC000016728856 520852918 /nfs/dbraw/zinc/85/29/18/520852918.db2.gz YTFSTYNVWFBUTK-QJOMJCCJSA-N 0 0 451.592 4.272 50 10 JICARN COC(=O)c1c(C)sc(C(C(=O)c2ccc(OC)cc2)c2sc(C)c(C(=O)OC)c2O)c1O ZINC000012372121 521757192 /nfs/dbraw/zinc/75/71/92/521757192.db2.gz GQQNVLLITQNGEP-UHFFFAOYSA-N 0 0 490.555 4.434 50 10 JICARN COc1cc(/C=C2\C(=O)N=C3SN=C(SC(C)C)N3C2=N)ccc1OC(=O)c1ccco1 ZINC000020154680 521960156 /nfs/dbraw/zinc/96/01/56/521960156.db2.gz DDZPLQZYUMTRGF-ANVLOLRKSA-N 0 0 470.532 4.226 50 10 JICARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S ZINC000016741234 522105586 /nfs/dbraw/zinc/10/55/86/522105586.db2.gz VUJOYTZSASFDPJ-AXLWCPOOSA-N 0 0 494.598 4.035 50 10 JICARN CC[C@@H](C)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OC)cc3)C2=O)SC1=S ZINC000016805362 522106247 /nfs/dbraw/zinc/10/62/47/522106247.db2.gz NGIMMHSTXGPSEJ-JTKIUVGSSA-N 0 0 481.599 4.050 50 10 JICARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000002409463 522158392 /nfs/dbraw/zinc/15/83/92/522158392.db2.gz FAEIQLUCJDXPLU-USXRGHEGSA-N 0 0 454.636 4.279 50 10 JICARN COCCCN1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000016732729 523272683 /nfs/dbraw/zinc/27/26/83/523272683.db2.gz PHSRTIKWDYPMME-MNTXUITRSA-N 0 0 494.642 4.414 50 10 JICARN CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)ncn2)cc1 ZINC000033312010 524008711 /nfs/dbraw/zinc/00/87/11/524008711.db2.gz XQOUOTGGPVNIAP-UHFFFAOYSA-N 0 0 459.594 4.430 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1 ZINC000008596153 524419594 /nfs/dbraw/zinc/41/95/94/524419594.db2.gz JBNZFJWFCMCTNX-UHFFFAOYSA-N 0 0 450.539 4.412 50 10 JICARN COc1ccc(N2CCN(S(=O)(=O)c3ccccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 ZINC000033307092 524432751 /nfs/dbraw/zinc/43/27/51/524432751.db2.gz ABEGMMLQASFCNB-UHFFFAOYSA-N 0 0 490.585 4.232 50 10 JICARN Cc1cccc(COc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCCC5)SC4=NC3=O)cc2)c1 ZINC000013752111 524444391 /nfs/dbraw/zinc/44/43/91/524444391.db2.gz ACKBLUUJZFFGEO-PAMLCIOASA-N 0 0 487.585 4.206 50 10 JICARN Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)C2=O)cc1 ZINC000016729792 524485286 /nfs/dbraw/zinc/48/52/86/524485286.db2.gz YILALMHIAAYXNG-UNEBPCJRSA-N 0 0 450.585 4.292 50 10 JICARN COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2OC)cc1 ZINC000027572601 524949580 /nfs/dbraw/zinc/94/95/80/524949580.db2.gz XNMAMNFKEDNZPI-ZQFCNSAKSA-N 0 0 465.531 4.329 50 10 JICARN [O-]c1ccc2c(Cc3ccccc3)noc2c1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000041585045 526353341 /nfs/dbraw/zinc/35/33/41/526353341.db2.gz OKMXWOVLETZJJP-UHFFFAOYSA-N 0 0 457.530 4.171 50 10 JICARN O=C(Oc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000027015610 526439159 /nfs/dbraw/zinc/43/91/59/526439159.db2.gz AKKVZQZFQOPPER-IZILLXMLSA-N 0 0 470.528 4.194 50 10 JICARN N=C1/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000008916129 526837083 /nfs/dbraw/zinc/83/70/83/526837083.db2.gz FCWJBDNAPCAOBX-IHWXVKRMSA-N 0 0 460.437 4.326 50 10 JICARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1N1CCOCC1 ZINC000012414307 526940271 /nfs/dbraw/zinc/94/02/71/526940271.db2.gz CJAVXQSEIQIORR-WJDWOHSUSA-N 0 0 451.367 4.158 50 10 JICARN NC(=O)c1c(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)sc2c1CCCC2 ZINC000002915747 527020351 /nfs/dbraw/zinc/02/03/51/527020351.db2.gz HEHWVWYDFNSLEB-LFIBNONCSA-N 0 0 489.619 4.095 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000013756098 527128501 /nfs/dbraw/zinc/12/85/01/527128501.db2.gz UAFOFIHWAOXWLN-ACRUOGEOSA-N 0 0 457.869 4.035 50 10 JICARN COc1ccc(NC(=O)[C@H]2Cc3ccc(OC)cc3N3CCN(c4ccc(OC)cc4)C[C@H]23)cc1 ZINC000096456922 536808742 /nfs/dbraw/zinc/80/87/42/536808742.db2.gz DPGYKIDKNIZLCU-AHKZPQOWSA-N 0 0 473.573 4.219 50 10 JICARN CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000000727030 553774558 /nfs/dbraw/zinc/77/45/58/553774558.db2.gz NHWJRVFECDXKMK-UHFFFAOYSA-N 0 0 478.401 4.333 50 10 JICARN O=C1NC(=S)N(Cc2ccccc2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1 ZINC000002207663 554093478 /nfs/dbraw/zinc/09/34/78/554093478.db2.gz IWFIPBSUPFIDSU-HKOYGPOVSA-N 0 0 455.583 4.126 50 10 JICARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1Cc1ccccc1 ZINC000002314727 554145019 /nfs/dbraw/zinc/14/50/19/554145019.db2.gz YRFUVNMGRPESGE-CYVLTUHYSA-N 0 0 462.600 4.086 50 10 JICARN COCCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)NC1=S ZINC000006288645 554527429 /nfs/dbraw/zinc/52/74/29/554527429.db2.gz HABIWRZTZHOUSE-GZTJUZNOSA-N 0 0 488.396 4.270 50 10 JICARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000008411417 554577631 /nfs/dbraw/zinc/57/76/31/554577631.db2.gz REDGWWOEJNDMMA-BVDVPRQSSA-N 0 0 462.531 4.461 50 10 JICARN COc1ccccc1OCCOc1ccccc1/C=C1/C(=N)N2N=C(C(C)C)SC2=NC1=O ZINC000008452959 554598587 /nfs/dbraw/zinc/59/85/87/554598587.db2.gz RMKXVXHXGMABNI-GSLRTKOCSA-N 0 0 464.547 4.428 50 10 JICARN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000008778109 554675280 /nfs/dbraw/zinc/67/52/80/554675280.db2.gz YDDLXGKRUHHMNI-UQQQWYQISA-N 0 0 491.613 4.022 50 10 JICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCc3ccccc3)C2=O)cc1OC ZINC000008819481 554704994 /nfs/dbraw/zinc/70/49/94/554704994.db2.gz VQXIIBMPKRPTJC-PGMHBOJBSA-N 0 0 470.616 4.044 50 10 JICARN Cc1cccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2ccc(N3CCOCC3)cc2)c1 ZINC000009208515 554976902 /nfs/dbraw/zinc/97/69/02/554976902.db2.gz MRNLTCWFONHLPB-UHFFFAOYSA-N 0 0 472.589 4.154 50 10 JICARN COc1ccc(N2CCN(C(=O)COC(=O)CCCSc3nc4ccccc4s3)CC2)cc1 ZINC000009224343 554996095 /nfs/dbraw/zinc/99/60/95/554996095.db2.gz SBIBPGDFANOAJD-UHFFFAOYSA-N 0 0 485.631 4.069 50 10 JICARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)C2=N)S1 ZINC000009293416 555069002 /nfs/dbraw/zinc/06/90/02/555069002.db2.gz GLUBPQMXGIZHPB-JGKMOTJLSA-N 0 0 452.496 4.040 50 10 JICARN Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1 ZINC000009424066 555188647 /nfs/dbraw/zinc/18/86/47/555188647.db2.gz ASYJPWKRDWEVKV-ULZOKRSMSA-N 0 0 495.008 4.379 50 10 JICARN CCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl ZINC000009425266 555189923 /nfs/dbraw/zinc/18/99/23/555189923.db2.gz MAAPHXGDSKTMML-SFHVURJKSA-N 0 0 485.433 4.288 50 10 JICARN Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl ZINC000009425312 555189968 /nfs/dbraw/zinc/18/99/68/555189968.db2.gz WSPCMAFQPCERTJ-NQIIRXRSSA-N 0 0 479.042 4.006 50 10 JICARN Cc1ccc(C)n1-c1ccc2c(c1)C[C@]1(C(=O)NC(=O)N(C(C)(C)C)C1=O)[C@H]1CCCCCN21 ZINC000009433985 555204260 /nfs/dbraw/zinc/20/42/60/555204260.db2.gz COLCZDMTKRNJNS-AJTFRIOCSA-N 0 0 462.594 4.263 50 10 JICARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)c2C)cc1 ZINC000009634812 555340665 /nfs/dbraw/zinc/34/06/65/555340665.db2.gz UDEWNGICNCZLPY-NDEPHWFRSA-N 0 0 487.556 4.007 50 10 JICARN COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c([N+](=O)[O-])cc1OC ZINC000009572919 555370044 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Cc1ccc(CN2C(=O)[C@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000017920150 556271653 /nfs/dbraw/zinc/27/16/53/556271653.db2.gz DBHABKRKOLNLSD-VJBWXMMDSA-N 0 0 485.923 4.339 50 10 JICARN COc1ccc(N2CCN(C(=O)COc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2)cc1 ZINC000032578758 556445857 /nfs/dbraw/zinc/44/58/57/556445857.db2.gz PGAXKVMGLMNVMO-UHFFFAOYSA-N 0 0 470.529 4.140 50 10 JICARN CCOc1cccc([C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000032801341 556496717 /nfs/dbraw/zinc/49/67/17/556496717.db2.gz JSMURXJBTIUWNM-DEOSSOPVSA-N 0 0 470.566 4.026 50 10 JICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000059822523 563209328 /nfs/dbraw/zinc/20/93/28/563209328.db2.gz AVJGFCHQWWGREE-BVZFJXPGSA-N 0 0 479.602 4.167 50 10 JICARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1 ZINC000008735644 569601983 /nfs/dbraw/zinc/60/19/83/569601983.db2.gz VCIQHJGVGIJNHP-ZHZULCJRSA-N 0 0 472.588 4.333 50 10 JICARN COc1ccc(Cl)cc1-n1cccc1/C=C1\C(=N)N2N=C(c3ccco3)SC2=NC1=O ZINC000032964276 569603177 /nfs/dbraw/zinc/60/31/77/569603177.db2.gz SRNGWJGLQIRJOO-QDAPBRAVSA-N 0 0 451.895 4.400 50 10 JICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000032992621 569610031 /nfs/dbraw/zinc/61/00/31/569610031.db2.gz FQVBZVYEIFQLAT-UHFFFAOYSA-N 0 0 491.535 4.260 50 10 JICARN CCNc1cc(N2CCN(CCOc3ccc(O)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000063490358 569615342 /nfs/dbraw/zinc/61/53/42/569615342.db2.gz DWSGTPPZGZLTND-UHFFFAOYSA-N 0 0 484.556 4.378 50 10 JICARN COc1ccc(N2CCN(C(=O)c3ccn4c(c3)nnc4-c3ccc(Br)cc3)CC2)cc1 ZINC000065296652 569670480 /nfs/dbraw/zinc/67/04/80/569670480.db2.gz XRBSOLXFHSAEFT-UHFFFAOYSA-N 0 0 492.377 4.130 50 10 JICARN COc1ccc(N2CCN(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)CC2)cc1 ZINC000035361585 569682170 /nfs/dbraw/zinc/68/21/70/569682170.db2.gz BMGFBXFFQNGJGJ-NRFANRHFSA-N 0 0 466.632 4.318 50 10 JICARN CN(c1ccc(CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)cc1)C1CCCCC1 ZINC000070007209 569694624 /nfs/dbraw/zinc/69/46/24/569694624.db2.gz AIKXACZRDIRSLY-UHFFFAOYSA-N 0 0 463.622 4.389 50 10 JICARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(C)C(=O)c1ccccc1Cl ZINC000035962438 569737644 /nfs/dbraw/zinc/73/76/44/569737644.db2.gz VKLQXZXXNBWGOX-JOCHJYFZSA-N 0 0 464.953 4.137 50 10 JICARN Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C)c(C)n1-c1ccc2c(c1)CCC2 ZINC000036758070 569780705 /nfs/dbraw/zinc/78/07/05/569780705.db2.gz SVEUYFSMYAACAJ-UHFFFAOYSA-N 0 0 483.568 4.188 50 10 JICARN CCCCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nnc1-c1ccc(OC)cc1 ZINC000036823323 569780819 /nfs/dbraw/zinc/78/08/19/569780819.db2.gz IAKKUHOJRZNKLC-UHFFFAOYSA-N 0 0 495.649 4.203 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]23)cc1 ZINC000101099787 569782549 /nfs/dbraw/zinc/78/25/49/569782549.db2.gz LTOAYRCQROIULD-VXNXHJTFSA-N 0 0 465.505 4.307 50 10 JICARN CCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000037402167 569788394 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Cc1cc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c(C)n1-c1ccccn1 ZINC000009336909 555104654 /nfs/dbraw/zinc/10/46/54/555104654.db2.gz YTDZUZNSWCXCPJ-GDLZYMKVSA-N 0 0 478.552 4.362 50 10 JICARN CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000009404184 555162449 /nfs/dbraw/zinc/16/24/49/555162449.db2.gz NSUHVCAAEHBQPB-HKWRFOASSA-N 0 0 484.599 4.492 50 10 JICARN COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCCOc1cccc(C)c1 ZINC000009425550 555190319 /nfs/dbraw/zinc/19/03/19/555190319.db2.gz QFINEBURWHPUPH-CAPQHAMJSA-N 0 0 480.546 4.109 50 10 JICARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009455753 555226030 /nfs/dbraw/zinc/22/60/30/555226030.db2.gz FAEIQLUCJDXPLU-RLMNYEENSA-N 0 0 454.636 4.279 50 10 JICARN CN(C)c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009456648 555226240 /nfs/dbraw/zinc/22/62/40/555226240.db2.gz SWMWEYGZEYUWOL-KRWDZBQOSA-N 0 0 463.024 4.450 50 10 JICARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000009553393 555349755 /nfs/dbraw/zinc/34/97/55/555349755.db2.gz WEOCWTHMIRNXAT-MFOYZWKCSA-N 0 0 476.308 4.043 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000009610131 555439618 /nfs/dbraw/zinc/43/96/18/555439618.db2.gz LADKJPCBXDUVBL-NDEPHWFRSA-N 0 0 487.556 4.214 50 10 JICARN Cc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009720141 555451722 /nfs/dbraw/zinc/45/17/22/555451722.db2.gz AMRROUSAPBENBV-UHFFFAOYSA-N 0 0 477.485 4.139 50 10 JICARN COc1cccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)C2=O)c1 ZINC000009765249 555490785 /nfs/dbraw/zinc/49/07/85/555490785.db2.gz CRYJFUMKYCQQSC-AREMUKBSSA-N 0 0 497.498 4.354 50 10 JICARN O=C(CCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1nccs1 ZINC000013576707 555515872 /nfs/dbraw/zinc/51/58/72/555515872.db2.gz BNKDTXYGOOEWJM-XFXZXTDPSA-N 0 0 454.396 4.136 50 10 JICARN O=C1/C(=C/c2ccc(-c3cccc(Br)c3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000013646217 555550571 /nfs/dbraw/zinc/55/05/71/555550571.db2.gz MOXDGCZPRIZGHF-LWLPBDFMSA-N 0 0 484.418 4.097 50 10 JICARN CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000020029044 555604527 /nfs/dbraw/zinc/60/45/27/555604527.db2.gz UOYMIZYGTZRLEC-RUZDIDTESA-N 0 0 465.594 4.108 50 10 JICARN COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000013774392 555615492 /nfs/dbraw/zinc/61/54/92/555615492.db2.gz JVTUADAEZJLDPG-NNIWKIFQSA-N 0 0 455.557 4.295 50 10 JICARN CCOc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1cccc(C)c1 ZINC000013894624 555642156 /nfs/dbraw/zinc/64/21/56/555642156.db2.gz PBLAGNONFWBAKZ-GNMKNICSSA-N 0 0 464.547 4.491 50 10 JICARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000013899149 555645405 /nfs/dbraw/zinc/64/54/05/555645405.db2.gz UCJMDYNKGHYDDP-JUORLOPYSA-N 0 0 471.882 4.085 50 10 JICARN CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21 ZINC000010214548 555648206 /nfs/dbraw/zinc/64/82/06/555648206.db2.gz QPZGUPOSIBKQFE-HXUWFJFHSA-N 0 0 455.942 4.326 50 10 JICARN CCOc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc(I)c1O ZINC000013943095 555654409 /nfs/dbraw/zinc/65/44/09/555654409.db2.gz IFURDGDUQFJPTC-NVNXTCNLSA-N 0 0 498.367 4.192 50 10 JICARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000010232959 555658253 /nfs/dbraw/zinc/65/82/53/555658253.db2.gz TWXXIUIVSMBGSK-MFOYZWKCSA-N 0 0 456.932 4.286 50 10 JICARN COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2OC)cc1 ZINC000020236464 555730012 /nfs/dbraw/zinc/73/00/12/555730012.db2.gz OIARRZCWRNVZMS-YUIYYNKLSA-N 0 0 463.490 4.002 50 10 JICARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)cc1 ZINC000020236824 555730521 /nfs/dbraw/zinc/73/05/21/555730521.db2.gz NBWFCDCMZVBHHX-GUOILJMFSA-N 0 0 453.882 4.257 50 10 JICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000010962836 555749187 /nfs/dbraw/zinc/74/91/87/555749187.db2.gz GIXWOYOWNNITDN-UHFFFAOYSA-N 0 0 491.604 4.014 50 10 JICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)Cc3cccs3)CC2)cc1 ZINC000020289529 555760883 /nfs/dbraw/zinc/76/08/83/555760883.db2.gz WPWQNBYEUQNJRZ-UUOWRZLLSA-N 0 0 455.649 4.429 50 10 JICARN Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)c(C)n1-c1ccc(C)c(F)c1 ZINC000011274520 555770478 /nfs/dbraw/zinc/77/04/78/555770478.db2.gz BHVGXSNEYWCZAL-UHFFFAOYSA-N 0 0 469.586 4.280 50 10 JICARN COc1cc2c(cc1NCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)oc1ccccc12 ZINC000011619213 555792849 /nfs/dbraw/zinc/79/28/49/555792849.db2.gz QAUCFTMEZZQQBT-UHFFFAOYSA-N 0 0 467.547 4.204 50 10 JICARN COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000015010620 555854108 /nfs/dbraw/zinc/85/41/08/555854108.db2.gz WHRZBHGUYRMBDK-NVNXTCNLSA-N 0 0 467.772 4.378 50 10 JICARN COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000015240762 555890449 /nfs/dbraw/zinc/89/04/49/555890449.db2.gz WZWAUMUEXHKTGB-GDJNFKMVSA-N 0 0 464.547 4.428 50 10 JICARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(F)cc2)C1=O ZINC000012112407 555908375 /nfs/dbraw/zinc/90/83/75/555908375.db2.gz OAHILRSADXOBLS-RGEXLXHISA-N 0 0 498.605 4.074 50 10 JICARN COc1ccc(N2CCN(C(=O)c3c(=O)cc(C)n(Cc4cccs4)c3C3CC3)CC2)cc1 ZINC000012161537 555930994 /nfs/dbraw/zinc/93/09/94/555930994.db2.gz PKKFJESBIQUCCJ-UHFFFAOYSA-N 0 0 463.603 4.115 50 10 JICARN COc1ccc(N2CCN(S(=O)(=O)c3cc4[nH]c5c(c4cc3C)C(=O)CC(C)(C)C5)CC2)cc1 ZINC000015733760 555979445 /nfs/dbraw/zinc/97/94/45/555979445.db2.gz NYJGCNSVKVAXES-UHFFFAOYSA-N 0 0 481.618 4.151 50 10 JICARN COc1ccc(Br)cc1/C=C1\C(=N)N2N=C(c3cccc(C)c3)SC2=NC1=O ZINC000015945514 556081912 /nfs/dbraw/zinc/08/19/12/556081912.db2.gz QEGIMWLJNLNPAK-JJJWLNEWSA-N 0 0 455.337 4.434 50 10 JICARN Cc1ccc(C)c(-n2cnnc2SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)c1 ZINC000012589781 556085956 /nfs/dbraw/zinc/08/59/56/556085956.db2.gz UTHBSNZNAWTSFW-HSZRJFAPSA-N 0 0 479.650 4.250 50 10 JICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)c3ccccc3OC)CC2)cc1 ZINC000016891171 556172512 /nfs/dbraw/zinc/17/25/12/556172512.db2.gz FVLPPZFQZGZKMS-CLOONOSVSA-N 0 0 465.619 4.447 50 10 JICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccccc3OC)CC2)cc1 ZINC000016891177 556172659 /nfs/dbraw/zinc/17/26/59/556172659.db2.gz FVLPPZFQZGZKMS-DFBJGRDBSA-N 0 0 465.619 4.447 50 10 JICARN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914406 556178203 /nfs/dbraw/zinc/17/82/03/556178203.db2.gz KLIBNWTVYKRREJ-HHHXNRCGSA-N 0 0 458.606 4.055 50 10 biogenic JICARN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914518 556178532 /nfs/dbraw/zinc/17/85/32/556178532.db2.gz ZONZNHXLWAFPGU-AREMUKBSSA-N 0 0 464.560 4.324 50 10 JICARN COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000016914546 556178633 /nfs/dbraw/zinc/17/86/33/556178633.db2.gz HSPUYELYGYRPIH-HHHXNRCGSA-N 0 0 458.606 4.055 50 10 JICARN COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000016914541 556178741 /nfs/dbraw/zinc/17/87/41/556178741.db2.gz MNXNTECENQQHDS-MHZLTWQESA-N 0 0 476.596 4.194 50 10 JICARN COc1ccc(N2CCN(C(=O)c3sc4nc(-c5cccc([N+](=O)[O-])c5)cn4c3C)CC2)cc1 ZINC000016992540 556196042 /nfs/dbraw/zinc/19/60/42/556196042.db2.gz OHWGZPGHSGNYQJ-UHFFFAOYSA-N 0 0 477.546 4.250 50 10 JICARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000017270165 556249080 /nfs/dbraw/zinc/24/90/80/556249080.db2.gz FYDOTPBQIJROHQ-UHFFFAOYSA-N 0 0 476.554 4.135 50 10 JICARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 ZINC000017823152 556267330 /nfs/dbraw/zinc/26/73/30/556267330.db2.gz SCPFZMLSOGXVIX-ZRBLBEILSA-N 0 0 492.919 4.365 50 10 JICARN COc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1F ZINC000027521364 556284530 /nfs/dbraw/zinc/28/45/30/556284530.db2.gz IUMRDDLVNIVOCY-HMAPJEAMSA-N 0 0 478.480 4.218 50 10 JICARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)o2)cc1 ZINC000027830034 556308881 /nfs/dbraw/zinc/30/88/81/556308881.db2.gz GPYYVYINXNMVOX-ADKREUBMSA-N 0 0 486.509 4.431 50 10 JICARN Cc1cc(C(=O)Cn2cnc3sc4c(c3c2=O)CCSC4)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000032850521 556510380 /nfs/dbraw/zinc/51/03/80/556510380.db2.gz UKIDBHRMEXXKDC-UHFFFAOYSA-N 0 0 493.610 4.309 50 10 JICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000032856164 556512579 /nfs/dbraw/zinc/51/25/79/556512579.db2.gz MFBREUAXHYJSLT-FQEVSTJZSA-N 0 0 479.524 4.004 50 10 JICARN COc1ccc(N2CCN(CCNC(=O)c3c4ccccc4nnc3-c3ccc(C)cc3)CC2)cc1 ZINC000032952951 556568283 /nfs/dbraw/zinc/56/82/83/556568283.db2.gz HVYAAWFVQNDTNL-UHFFFAOYSA-N 0 0 481.600 4.166 50 10 JICARN COc1ccc(N2CCN([C@@H](CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1 ZINC000056896148 563206193 /nfs/dbraw/zinc/20/61/93/563206193.db2.gz ZPVWRXFBRZSFAZ-DEOSSOPVSA-N 0 0 450.970 4.037 50 10 JICARN COc1ccc(N2CCN([C@H](CNS(=O)(=O)c3c(C)cc(C)cc3C)c3ccco3)CC2)cc1 ZINC000056946366 563206396 /nfs/dbraw/zinc/20/63/96/563206396.db2.gz LVJPFWSEGMGTSB-XMMPIXPASA-N 0 0 483.634 4.055 50 10 JICARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCN(c2nsc3ccccc32)CC1 ZINC000054360711 569590182 /nfs/dbraw/zinc/59/01/82/569590182.db2.gz QIDYIHQKEGJORZ-SILNSSARSA-N 0 0 494.667 4.236 50 10 JICARN COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1Cl ZINC000032964481 569603220 /nfs/dbraw/zinc/60/32/20/569603220.db2.gz FBKMVUPQYIXDBC-OAWRKLJLSA-N 0 0 453.833 4.321 50 10 JICARN Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCc4ccc(N(C)C)cc4)cc3)c2cc1C ZINC000033006117 569614585 /nfs/dbraw/zinc/61/45/85/569614585.db2.gz RTHNXWSQMRWMAB-UHFFFAOYSA-N 0 0 454.574 4.366 50 10 JICARN Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000033330190 569624201 /nfs/dbraw/zinc/62/42/01/569624201.db2.gz CZPJWEJQMIUYQX-XSFVSMFZSA-N 0 0 476.627 4.395 50 10 JICARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000034255921 569639890 /nfs/dbraw/zinc/63/98/90/569639890.db2.gz ZGSHKWQLBLCJLV-LNVNRHOASA-N 0 0 494.642 4.148 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)n(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000064919425 569645140 /nfs/dbraw/zinc/64/51/40/569645140.db2.gz HFMHYZVWSUXJKP-UHFFFAOYSA-N 0 0 457.509 4.044 50 10 JICARN CCOC(=O)C1CCN(C(=O)c2ncoc2-c2ccccc2C(=O)N(CC)c2ccccc2)CC1 ZINC000065080265 569659410 /nfs/dbraw/zinc/65/94/10/569659410.db2.gz VBXPLZOIAUKYGL-UHFFFAOYSA-N 0 0 475.545 4.424 50 10 JICARN CN(C)c1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccccc2)cc1 ZINC000097105778 569744313 /nfs/dbraw/zinc/74/43/13/569744313.db2.gz RXLTXSARVKGTCS-XMMPIXPASA-N 0 0 462.575 4.116 50 10 JICARN Cc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2CSc2nnnn2-c2ccccc2)cc1 ZINC000100121290 569753312 /nfs/dbraw/zinc/75/33/12/569753312.db2.gz MUQWVZMKBMCDNX-JWGURIENSA-N 0 0 467.558 4.462 50 10 JICARN 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O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000033363790 526939772 /nfs/dbraw/zinc/93/97/72/526939772.db2.gz NQZKHTUEPCHBHG-LWLPBDFMSA-N 0 0 473.519 4.354 50 10 JICARN CCn1cc(Cl)c(C(=O)N2N=C(c3ccc4c(c3)OCCO4)C[C@@H]2c2ccccc2O)n1 ZINC000000654042 553734807 /nfs/dbraw/zinc/73/48/07/553734807.db2.gz KQXCQRZJIHOAHK-GOSISDBHSA-N 0 0 452.898 4.025 50 10 JICARN COc1cc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000000720964 553772808 /nfs/dbraw/zinc/77/28/08/553772808.db2.gz BQLGEMQCJXNYHZ-UHFFFAOYSA-N 0 0 460.360 4.331 50 10 JICARN COc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000002390560 554179367 /nfs/dbraw/zinc/17/93/67/554179367.db2.gz LQCZGZGCKMRSTC-ODLFYWEKSA-N 0 0 480.615 4.233 50 10 JICARN Cc1cc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)n1-c1ccc2c(c1)OCO2 ZINC000002634863 554255634 /nfs/dbraw/zinc/25/56/34/554255634.db2.gz GKNQTFLCZDCPBM-UHFFFAOYSA-N 0 0 456.838 4.424 50 10 JICARN CCn1cnc2sc(C(=O)N(Cc3ccco3)Cc3ccc(N(C)C)cc3)c(C)c2c1=O ZINC000002921651 554410885 /nfs/dbraw/zinc/41/08/85/554410885.db2.gz HSNLMXNAMXJLIR-UHFFFAOYSA-N 0 0 450.564 4.288 50 10 JICARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006198399 554519378 /nfs/dbraw/zinc/51/93/78/554519378.db2.gz FXZGXLIDYOHAJA-XQNSMLJCSA-N 0 0 452.580 4.197 50 10 JICARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc([N+](=O)[O-])ccc4C)c3C)C2=N)S1 ZINC000008739691 554641558 /nfs/dbraw/zinc/64/15/58/554641558.db2.gz NMLHFCMVYLOCMO-RRESGWQXSA-N 0 0 454.537 4.250 50 10 JICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000008747632 554650669 /nfs/dbraw/zinc/65/06/69/554650669.db2.gz CZOLOGKWTNYYNT-UHFFFAOYSA-N 0 0 491.535 4.260 50 10 JICARN C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000008779034 554676044 /nfs/dbraw/zinc/67/60/44/554676044.db2.gz LIDBKHGKUNZCOW-OQFWOPNRSA-N 0 0 492.626 4.248 50 10 JICARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccccc2Cl)SC1=S ZINC000008868726 554762371 /nfs/dbraw/zinc/76/23/71/554762371.db2.gz BABFRVITDLMPEW-LGMDPLHJSA-N 0 0 487.990 4.378 50 10 JICARN CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000008915438 554809146 /nfs/dbraw/zinc/80/91/46/554809146.db2.gz MLOBZDQVNFGMEL-HKWRFOASSA-N 0 0 476.627 4.332 50 10 JICARN COC(=O)[C@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000008964921 554838992 /nfs/dbraw/zinc/83/89/92/554838992.db2.gz MJBLKYUMNOJEHV-KKUQBAQOSA-N 0 0 495.531 4.310 50 10 biogenic JICARN CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000009260289 555034460 /nfs/dbraw/zinc/03/44/60/555034460.db2.gz HOSGZHMKMAMHMC-RIYZIHGNSA-N 0 0 495.782 4.380 50 10 JICARN CCCOc1ccc(/C=C2/SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1 ZINC000009290818 555065207 /nfs/dbraw/zinc/06/52/07/555065207.db2.gz WPJJPAPKNHWJOJ-LTGZKZEYSA-N 0 0 452.536 4.176 50 10 JICARN CCOC(=O)CCc1c(C)c2cc(CNc3ccc(C(=O)OC)cc3)c(O)c(C)c2oc1=O ZINC000009306396 555079246 /nfs/dbraw/zinc/07/92/46/555079246.db2.gz KABHAVPVACUIMH-UHFFFAOYSA-N 0 0 453.491 4.010 50 10 biogenic JICARN COc1ccc(N2CCN(C(=O)Cc3c(C)c4cc5c(C)c(C)oc5cc4oc3=O)CC2)cc1 ZINC000009344472 555109897 /nfs/dbraw/zinc/10/98/97/555109897.db2.gz YJSSGBDOFBIFDO-UHFFFAOYSA-N 0 0 460.530 4.364 50 10 JICARN O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009441025 555211617 /nfs/dbraw/zinc/21/16/17/555211617.db2.gz QUIZIMCPJXCWOX-UHFFFAOYSA-N 0 0 466.493 4.448 50 10 JICARN CCCCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S ZINC000009462003 555230653 /nfs/dbraw/zinc/23/06/53/555230653.db2.gz VCEFYXNPNPMOHI-SDXDJHTJSA-N 0 0 474.652 4.313 50 10 JICARN O=C(OCCOc1cccc(Cl)c1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000009464013 555235164 /nfs/dbraw/zinc/23/51/64/555235164.db2.gz SPJPRWLKIYYKPR-UHFFFAOYSA-N 0 0 451.818 4.259 50 10 JICARN Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c(C)n1-c1ccc(C)c(F)c1 ZINC000009468002 555246563 /nfs/dbraw/zinc/24/65/63/555246563.db2.gz QLIIMWXREAFTHR-UHFFFAOYSA-N 0 0 471.602 4.182 50 10 JICARN Cc1c(C(=O)Nc2cc(C)cc(C)c2)sc2nc3n(c(=O)c12)N=C(c1ccc(O)c(O)c1)CS3 ZINC000009475156 555257481 /nfs/dbraw/zinc/25/74/81/555257481.db2.gz BPOZEMJGQJXQRQ-UHFFFAOYSA-N 0 0 492.582 4.405 50 10 JICARN COc1ccc(N2CCN(C(=O)c3sc4ncnc(N5CCC(C)CC5)c4c3C)CC2)cc1 ZINC000009504689 555289543 /nfs/dbraw/zinc/28/95/43/555289543.db2.gz PSJKYWCMNNEPSF-UHFFFAOYSA-N 0 0 465.623 4.207 50 10 JICARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000013618318 555537195 /nfs/dbraw/zinc/53/71/95/555537195.db2.gz NDHGMDHSANDEMQ-ZPSPNHEUSA-N 0 0 470.664 4.485 50 10 JICARN C[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccco3)C2=O)C1 ZINC000013646993 555551359 /nfs/dbraw/zinc/55/13/59/555551359.db2.gz BQRYIMYOMVVOOV-DFUWJZLLSA-N 0 0 480.615 4.171 50 10 JICARN COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5C[C@@H](C)C[C@H](C)C5)c(C)c43)CC2)cc1 ZINC000010013174 555593946 /nfs/dbraw/zinc/59/39/46/555593946.db2.gz MYJHESODKHVROL-ROUUACIJSA-N 0 0 479.650 4.453 50 10 JICARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1Cc1ccccc1 ZINC000013739239 555606726 /nfs/dbraw/zinc/60/67/26/555606726.db2.gz YRFUVNMGRPESGE-XDJHFCHBSA-N 0 0 462.600 4.086 50 10 JICARN CCCCCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000013752256 555610176 /nfs/dbraw/zinc/61/01/76/555610176.db2.gz AEKFCIVIJQKSEQ-RVPSJEOCSA-N 0 0 494.642 4.231 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000013774715 555615506 /nfs/dbraw/zinc/61/55/06/555615506.db2.gz GDDPASFNBPRCSD-JWDQFBDLSA-N 0 0 498.674 4.150 50 10 JICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@@H](c3ccc(OC)cc3OC)CC4=O)CC2)cc1 ZINC000020101911 555634380 /nfs/dbraw/zinc/63/43/80/555634380.db2.gz PUNPPLYHQZUOMP-LJQANCHMSA-N 0 0 488.588 4.050 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cc4cccnc4n(Cc4ccc(Cl)cc4)c3=O)CC2)cc1 ZINC000010188178 555644724 /nfs/dbraw/zinc/64/47/24/555644724.db2.gz BIKGKMGWZFYOBL-UHFFFAOYSA-N 0 0 488.975 4.069 50 10 JICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(Cl)c3)C(=N)N12 ZINC000020205521 555696732 /nfs/dbraw/zinc/69/67/32/555696732.db2.gz GJDCOVKRYKZMHT-XCGHDDSDSA-N 0 0 492.991 4.047 50 10 JICARN N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SN=C(S(=O)(=O)Cc3ccccc3)N21 ZINC000020207474 555698915 /nfs/dbraw/zinc/69/89/15/555698915.db2.gz QWODTNOGLPMHKR-PCHQCWAOSA-N 0 0 476.539 4.138 50 10 JICARN O=C(NC1(NCc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1 ZINC000020223589 555717631 /nfs/dbraw/zinc/71/76/31/555717631.db2.gz PFEFFZNHORLLDY-UHFFFAOYSA-N 0 0 456.395 4.140 50 10 JICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCCOc1ccc(OC)cc1 ZINC000020236505 555729984 /nfs/dbraw/zinc/72/99/84/555729984.db2.gz DKBCFUIWZAECCL-ZKZSMLQKSA-N 0 0 477.517 4.392 50 10 JICARN COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2Br)c1 ZINC000020236801 555730482 /nfs/dbraw/zinc/73/04/82/555730482.db2.gz QNUOUAXJXKRWSL-LWCDXBROSA-N 0 0 498.333 4.366 50 10 JICARN CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000010878708 555744774 /nfs/dbraw/zinc/74/47/74/555744774.db2.gz ZJROSRKFTRLXGX-UHFFFAOYSA-N 0 0 465.864 4.070 50 10 JICARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000010876757 555744779 /nfs/dbraw/zinc/74/47/79/555744779.db2.gz SEKRALORQZUAQO-UHFFFAOYSA-N 0 0 491.521 4.113 50 10 JICARN CS(=O)(=O)NCCc1ccc(C(=O)N[C@@H](c2ccccc2)c2c(O)ccc3ccccc32)s1 ZINC000010913756 555747097 /nfs/dbraw/zinc/74/70/97/555747097.db2.gz LRFONMNCCQJXCC-DEOSSOPVSA-N 0 0 480.611 4.218 50 10 JICARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c1C ZINC000020356368 555786086 /nfs/dbraw/zinc/78/60/86/555786086.db2.gz VUPBCOMVYYFNDZ-BVDVPRQSSA-N 0 0 482.997 4.429 50 10 JICARN Cc1ccc(OCCCn2cccc2/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)c1 ZINC000020356391 555786133 /nfs/dbraw/zinc/78/61/33/555786133.db2.gz GPNYDDREEMRQQE-YKYBXDQRSA-N 0 0 476.606 4.247 50 10 JICARN COc1ccc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=C(N5CCCCC5)SC4=NC3=O)c2C)c1 ZINC000020356541 555786640 /nfs/dbraw/zinc/78/66/40/555786640.db2.gz BNVVVRSNJZZZCD-ADKREUBMSA-N 0 0 492.605 4.174 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011917149 555868341 /nfs/dbraw/zinc/86/83/41/555868341.db2.gz KUWCUWSHCYSFKO-QFIPXVFZSA-N 0 0 467.591 4.017 50 10 JICARN CN(C)c1ccc([C@@H](CNC(=O)c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665712 555941828 /nfs/dbraw/zinc/94/18/28/555941828.db2.gz GPGLJGWLMOIJSR-HSZRJFAPSA-N 0 0 452.599 4.247 50 10 JICARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)N2CCc3ccccc32)cc1 ZINC000015780709 555999365 /nfs/dbraw/zinc/99/93/65/555999365.db2.gz JYOWJPWLCCRWPO-XMMPIXPASA-N 0 0 456.011 4.488 50 10 JICARN Oc1cccc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1O ZINC000023326129 556041677 /nfs/dbraw/zinc/04/16/77/556041677.db2.gz XNUWPGOUCKWTNQ-SANMLTNESA-N 0 0 454.517 4.300 50 10 JICARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)ccc1Cl ZINC000012561128 556054057 /nfs/dbraw/zinc/05/40/57/556054057.db2.gz ZBVVFKWREMJDSO-UHFFFAOYSA-N 0 0 496.972 4.398 50 10 JICARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000012561380 556054433 /nfs/dbraw/zinc/05/44/33/556054433.db2.gz QWSPMMWXVPATJJ-UHFFFAOYSA-N 0 0 496.972 4.398 50 10 JICARN Cc1ccc(-c2nc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)n[nH]2)cc1 ZINC000012589749 556085934 /nfs/dbraw/zinc/08/59/34/556085934.db2.gz ALSJNDUPXMLEGV-QFIPXVFZSA-N 0 0 465.623 4.146 50 10 JICARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914958 556179779 /nfs/dbraw/zinc/17/97/79/556179779.db2.gz UMBDGCFXOZDPFY-RUZDIDTESA-N 0 0 499.080 4.248 50 10 JICARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C ZINC000027018618 556269978 /nfs/dbraw/zinc/26/99/78/556269978.db2.gz GHJHGGJAWVCPKS-UHFFFAOYSA-N 0 0 458.518 4.070 50 10 JICARN 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Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)n1-c1ccccc1 ZINC000013522934 524197120 /nfs/dbraw/zinc/19/71/20/524197120.db2.gz FOSLLGOHKNFCCA-UHFFFAOYSA-N 0 0 495.601 4.064 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cccc4c(Br)cccc34)CC2)c([N+](=O)[O-])c1 ZINC000016215636 524420434 /nfs/dbraw/zinc/42/04/34/524420434.db2.gz XYVUEWYASBGABJ-UHFFFAOYSA-N 0 0 470.323 4.482 50 10 JICARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccc(Cl)cc4F)ncn3)CC2)cc1 ZINC000049006835 524435949 /nfs/dbraw/zinc/43/59/49/524435949.db2.gz BFPOZEYCFVJFJF-UHFFFAOYSA-N 0 0 487.988 4.335 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2Cl)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000018116348 524926521 /nfs/dbraw/zinc/92/65/21/524926521.db2.gz UHVJJAGZCZAETN-FDFHNCONSA-N 0 0 471.896 4.344 50 10 JICARN Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000016805549 525236117 /nfs/dbraw/zinc/23/61/17/525236117.db2.gz ZHUNROCEGYWSAQ-DQRAZIAOSA-N 0 0 489.578 4.345 50 10 JICARN [O-]c1ccc2c(Cc3ccccc3F)noc2c1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000041585041 526353352 /nfs/dbraw/zinc/35/33/52/526353352.db2.gz DWPOFSSTFRLYLK-UHFFFAOYSA-N 0 0 475.520 4.310 50 10 JICARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)Nc1ccc(F)c(F)c1 ZINC000013149180 526914994 /nfs/dbraw/zinc/91/49/94/526914994.db2.gz LSIKZUFOMSPOOR-UHFFFAOYSA-N 0 0 455.800 4.189 50 10 JICARN O=C(CSc1nnc2c3ccccc3[nH]c2n1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000033941936 527089180 /nfs/dbraw/zinc/08/91/80/527089180.db2.gz IETOCVBUWSXOCT-UHFFFAOYSA-N 0 0 465.494 4.012 50 10 JICARN O=C1NC(=S)NC(=O)C1=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc21 ZINC000000656648 553736707 /nfs/dbraw/zinc/73/67/07/553736707.db2.gz PYFDAIPIBQKNTG-UHFFFAOYSA-N 0 0 467.344 4.096 50 10 JICARN COc1ccc([C@@H](C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1 ZINC000000838870 553792901 /nfs/dbraw/zinc/79/29/01/553792901.db2.gz XUKUGAAXOXZCIB-OAQYLSRUSA-N 0 0 461.470 4.090 50 10 JICARN COCC[NH+](CCOC)Cc1c([O-])ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002135916 554061999 /nfs/dbraw/zinc/06/19/99/554061999.db2.gz LUUFLDQMYSGUKD-UHFFFAOYSA-N 0 0 485.920 4.020 50 10 biogenic JICARN COCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002205474 554092814 /nfs/dbraw/zinc/09/28/14/554092814.db2.gz FIUMOGXTCIJDSS-LGMDPLHJSA-N 0 0 469.613 4.002 50 10 JICARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000002249608 554113757 /nfs/dbraw/zinc/11/37/57/554113757.db2.gz SXFCQGSABLNLGL-UWCCDQBKSA-N 0 0 474.652 4.230 50 10 JICARN COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2Oc2ccc(F)cc2)SC1=S ZINC000002419831 554197554 /nfs/dbraw/zinc/19/75/54/554197554.db2.gz GRSNYKWHIILHOB-AQTBWJFISA-N 0 0 485.562 4.172 50 10 JICARN COc1ccc(N2CC[NH+](CCCn3c(=O)c4sc5ccccc5c4[n-]c3=S)CC2)cc1 ZINC000002961713 554413352 /nfs/dbraw/zinc/41/33/52/554413352.db2.gz FIJHBQMWKNFXJZ-UHFFFAOYSA-N 0 0 466.632 4.495 50 10 JICARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1 ZINC000008819193 554704024 /nfs/dbraw/zinc/70/40/24/554704024.db2.gz HGNAZZKMRNSRGN-ODLFYWEKSA-N 0 0 456.545 4.044 50 10 JICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)cc1OC ZINC000008819444 554704798 /nfs/dbraw/zinc/70/47/98/554704798.db2.gz PTQYTOVFZHULNZ-UYRXBGFRSA-N 0 0 458.561 4.030 50 10 JICARN COC(=O)[C@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000008964920 554838995 /nfs/dbraw/zinc/83/89/95/554838995.db2.gz MJBLKYUMNOJEHV-UODIDJSMSA-N 0 0 495.531 4.310 50 10 biogenic JICARN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12 ZINC000009033410 554867678 /nfs/dbraw/zinc/86/76/78/554867678.db2.gz HFSUURRZUFQZRX-DSITVLBTSA-N 0 0 480.520 4.181 50 10 biogenic JICARN COC(=O)[C@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000009161410 554950506 /nfs/dbraw/zinc/95/05/06/554950506.db2.gz UNRWXJOPXCZARZ-KMDXXIMOSA-N 0 0 453.469 4.432 50 10 JICARN O=C(COc1ccc(C=C2SC(=S)NC2=O)cc1)Nc1ccc(Br)cc1F ZINC000009227218 555000034 /nfs/dbraw/zinc/00/00/34/555000034.db2.gz OWZWVAUIOLAGKW-VIZOYTHASA-N 0 0 467.341 4.095 50 10 JICARN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1 ZINC000009260983 555035887 /nfs/dbraw/zinc/03/58/87/555035887.db2.gz KWIBJJMNEAPOBZ-LYBHJNIJSA-N 0 0 490.629 4.062 50 10 JICARN COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O ZINC000009296577 555073367 /nfs/dbraw/zinc/07/33/67/555073367.db2.gz IOQGSTMJNFWAQC-RIYZIHGNSA-N 0 0 467.322 4.477 50 10 JICARN Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000009309479 555084543 /nfs/dbraw/zinc/08/45/43/555084543.db2.gz KXVCUFHOIXBKRH-VSNPKZGJSA-N 0 0 492.580 4.255 50 10 JICARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 ZINC000009311490 555088151 /nfs/dbraw/zinc/08/81/51/555088151.db2.gz XYLILEPCVLFCIO-UHFFFAOYSA-N 0 0 477.561 4.411 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c(C)n1-c1ccccn1 ZINC000009336910 555104645 /nfs/dbraw/zinc/10/46/45/555104645.db2.gz YTDZUZNSWCXCPJ-LJAQVGFWSA-N 0 0 478.552 4.362 50 10 JICARN CS(=O)(=O)N1N=C(c2ccccc2O)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009419059 555185913 /nfs/dbraw/zinc/18/59/13/555185913.db2.gz DHUCKLKDOICQEP-QHCPKHFHSA-N 0 0 458.543 4.356 50 10 JICARN CCn1c(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)nnc1-c1ccco1 ZINC000009509148 555296515 /nfs/dbraw/zinc/29/65/15/555296515.db2.gz KJIGBTCZQFNPPD-UHFFFAOYSA-N 0 0 458.499 4.064 50 10 JICARN O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000013147887 555347624 /nfs/dbraw/zinc/34/76/24/555347624.db2.gz JBYSJAVPDOVKAV-UHFFFAOYSA-N 0 0 453.372 4.276 50 10 JICARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009727292 555460998 /nfs/dbraw/zinc/46/09/98/555460998.db2.gz ZBAHDNMAHLORAA-UHFFFAOYSA-N 0 0 461.547 4.031 50 10 JICARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000019855484 555512822 /nfs/dbraw/zinc/51/28/22/555512822.db2.gz ZSSVRCJPIOLPEB-UHFFFAOYSA-N 0 0 488.544 4.343 50 10 JICARN CCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1 ZINC000013756877 555610928 /nfs/dbraw/zinc/61/09/28/555610928.db2.gz PLYVGHICJASGJY-HJOGWXRNSA-N 0 0 481.504 4.089 50 10 JICARN COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000013801457 555621847 /nfs/dbraw/zinc/62/18/47/555621847.db2.gz WYPYNFKOPQOFNF-HKWRFOASSA-N 0 0 466.584 4.044 50 10 JICARN COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071413 555627863 /nfs/dbraw/zinc/62/78/63/555627863.db2.gz UQCGEOSXXJDKNG-OFVILXPXSA-N 0 0 460.486 4.438 50 10 JICARN COc1cc2c(cc1NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)oc1ccccc12 ZINC000010185981 555639607 /nfs/dbraw/zinc/63/96/07/555639607.db2.gz ZEOHDHJISOIALX-SFHVURJKSA-N 0 0 464.543 4.227 50 10 JICARN CCOc1cc(/C=C2/C(=N)N3C(SCC)=NSC3=NC2=O)ccc1OC(=O)c1ccco1 ZINC000020114739 555652461 /nfs/dbraw/zinc/65/24/61/555652461.db2.gz YKRLEHJTQFDXBD-DJCMSSBQSA-N 0 0 470.532 4.227 50 10 JICARN COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc1OC ZINC000020154713 555674402 /nfs/dbraw/zinc/67/44/02/555674402.db2.gz NYBVIXPRHNPKJS-SNMDACFJSA-N 0 0 498.586 4.101 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCCOc1cccc(C)c1 ZINC000020154708 555674424 /nfs/dbraw/zinc/67/44/24/555674424.db2.gz AJPWBOQCTKUMJN-WPTKKBASSA-N 0 0 482.587 4.401 50 10 JICARN CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=N)N4C(SCC)=NSC4=NC3=O)o2)c1 ZINC000020154854 555674676 /nfs/dbraw/zinc/67/46/76/555674676.db2.gz SQPSGHMWVFCOTF-OTLVRQKTSA-N 0 0 454.533 4.453 50 10 JICARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=N)S1 ZINC000020208623 555701032 /nfs/dbraw/zinc/70/10/32/555701032.db2.gz KSCXZSMAQVGBDY-WKWHHHHXSA-N 0 0 476.967 4.247 50 10 JICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000020236261 555729406 /nfs/dbraw/zinc/72/94/06/555729406.db2.gz SSSURFPIZNABSO-YUIYYNKLSA-N 0 0 463.490 4.002 50 10 JICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Br)c1OC(=O)c1ccco1 ZINC000020236712 555730535 /nfs/dbraw/zinc/73/05/35/555730535.db2.gz TXMJLCMPXKGBTN-XACXAJBGSA-N 0 0 486.278 4.110 50 10 JICARN O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000011866665 555842226 /nfs/dbraw/zinc/84/22/26/555842226.db2.gz HVYWPSRBYLBVSG-OQLLNIDSSA-N 0 0 478.349 4.197 50 10 JICARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665871 555941952 /nfs/dbraw/zinc/94/19/52/555941952.db2.gz XFRCPWXTVTWFNM-HHHXNRCGSA-N 0 0 494.586 4.089 50 10 JICARN CN(C)c1ccc([C@H](CNC(=O)c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665717 555941969 /nfs/dbraw/zinc/94/19/69/555941969.db2.gz GPGLJGWLMOIJSR-QHCPKHFHSA-N 0 0 452.599 4.247 50 10 JICARN CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)s1 ZINC000022666301 555942196 /nfs/dbraw/zinc/94/21/96/555942196.db2.gz ZUROSIYCHLPGNI-VWLOTQADSA-N 0 0 498.718 4.218 50 10 JICARN CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)s1 ZINC000022666410 555942261 /nfs/dbraw/zinc/94/22/61/555942261.db2.gz FJXMUYFBKARRFH-DEOSSOPVSA-N 0 0 469.676 4.454 50 10 JICARN Cc1nc(N2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)nc2ccc(C(C)C)cc12 ZINC000012243269 555946727 /nfs/dbraw/zinc/94/67/27/555946727.db2.gz NBPKKZLYISINQH-UHFFFAOYSA-N 0 0 487.648 4.431 50 10 JICARN O=C1NC(=S)SC1=Cc1ccccc1OCOc1ccccc1C=C1SC(=S)NC1=O ZINC000012375282 555962240 /nfs/dbraw/zinc/96/22/40/555962240.db2.gz XSKOUVCDGQTWBO-ZAGBYUSBSA-N 0 0 486.621 4.080 50 10 JICARN COc1ccc(CC(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000023181646 556027974 /nfs/dbraw/zinc/02/79/74/556027974.db2.gz IRHQHBPEYDQURL-HRFSGMKKSA-N 0 0 479.646 4.376 50 10 JICARN Cc1cc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012555037 556040066 /nfs/dbraw/zinc/04/00/66/556040066.db2.gz ZXTJQVUKOULGCT-MRXNPFEDSA-N 0 0 472.592 4.240 50 10 JICARN COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4cc(C)n(-c5ccccn5)c4C)C3=O)ccc2c1 ZINC000012563274 556058241 /nfs/dbraw/zinc/05/82/41/556058241.db2.gz BDTNLBHSCZJTOG-MUUNZHRXSA-N 0 0 482.540 4.301 50 10 JICARN Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(C)n1-c1ccccc1F ZINC000023471306 556073783 /nfs/dbraw/zinc/07/37/83/556073783.db2.gz ONTBBEUOGJJPCI-UHFFFAOYSA-N 0 0 465.550 4.301 50 10 JICARN CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)c(OC)c3)ccc21 ZINC000015962480 556093199 /nfs/dbraw/zinc/09/31/99/556093199.db2.gz ZPMFNKUHYKHYME-UHFFFAOYSA-N 0 0 498.693 4.008 50 10 JICARN Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)o2)cc1 ZINC000024767651 556153088 /nfs/dbraw/zinc/15/30/88/556153088.db2.gz UXKUSTWJKJVFMZ-QFIPXVFZSA-N 0 0 466.607 4.411 50 10 JICARN CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914121 556177933 /nfs/dbraw/zinc/17/79/33/556177933.db2.gz NSDYFNCSYVLZGS-HHHXNRCGSA-N 0 0 460.597 4.114 50 10 JICARN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000016914239 556178325 /nfs/dbraw/zinc/17/83/25/556178325.db2.gz BXULFDZPQIZTMC-NDEPHWFRSA-N 0 0 488.632 4.063 50 10 JICARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCCc1ccc(Cl)cc1 ZINC000013014326 556205580 /nfs/dbraw/zinc/20/55/80/556205580.db2.gz PHTIJTIKNOAJJM-UHFFFAOYSA-N 0 0 482.319 4.285 50 10 JICARN Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000017040919 556207691 /nfs/dbraw/zinc/20/76/91/556207691.db2.gz FXWFAWYPYOKCNG-HHHXNRCGSA-N 0 0 460.597 4.493 50 10 JICARN Cc1ccc2nc(N3C[C@@H](C)C[C@H](C)C3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000017056760 556214453 /nfs/dbraw/zinc/21/44/53/556214453.db2.gz DVEYTLPDKSWGIG-YWEPWWAOSA-N 0 0 494.642 4.480 50 10 JICARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)o2)cc1 ZINC000026842159 556264521 /nfs/dbraw/zinc/26/45/21/556264521.db2.gz MRDAFPKOHPHDPA-XSFVSMFZSA-N 0 0 470.597 4.038 50 10 JICARN 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CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)c1 ZINC000013141840 555339876 /nfs/dbraw/zinc/33/98/76/555339876.db2.gz FCCFEHDERXLUDL-UHFFFAOYSA-N 0 0 482.602 4.473 50 10 JICARN O=C(COC(=O)c1cccc(Br)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000013143496 555340999 /nfs/dbraw/zinc/34/09/99/555340999.db2.gz PVTBGYDOKGSIPU-UHFFFAOYSA-N 0 0 464.271 4.020 50 10 JICARN COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000013424003 555397742 /nfs/dbraw/zinc/39/77/42/555397742.db2.gz JVTUADAEZJLDPG-VJOZSWGJSA-N 0 0 455.557 4.295 50 10 JICARN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000013470928 555402428 /nfs/dbraw/zinc/40/24/28/555402428.db2.gz YRHCGPPVGDJXAT-HAHDFKILSA-N 0 0 462.546 4.423 50 10 JICARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCN(c2ccccc2)CC1 ZINC000013482524 555403513 /nfs/dbraw/zinc/40/35/13/555403513.db2.gz IPGUESVFTCREPO-CAPFRKAQSA-N 0 0 472.035 4.280 50 10 JICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009731608 555468744 /nfs/dbraw/zinc/46/87/44/555468744.db2.gz XXUJLICVSXKBNG-NTEUORMPSA-N 0 0 482.584 4.422 50 10 JICARN O=C(CNc1ccc(Cl)cc1C(=O)c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1 ZINC000009797495 555514247 /nfs/dbraw/zinc/51/42/47/555514247.db2.gz AIHULZCWILFBDE-UHFFFAOYSA-N 0 0 486.355 4.214 50 10 JICARN COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(I)c1O ZINC000013603055 555530651 /nfs/dbraw/zinc/53/06/51/555530651.db2.gz ZHINACFRTYJZSA-NSIKDUERSA-N 0 0 468.678 4.465 50 10 JICARN CCCCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000013646275 555550898 /nfs/dbraw/zinc/55/08/98/555550898.db2.gz YQQDBQMOJDXVLT-HUCUOGIVSA-N 0 0 469.650 4.043 50 10 JICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@H](c3ccc(OC)c(OC)c3)CC4=O)CC2)cc1 ZINC000010156597 555637833 /nfs/dbraw/zinc/63/78/33/555637833.db2.gz RLUHTECAQRFZIN-FQEVSTJZSA-N 0 0 488.588 4.050 50 10 JICARN N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC(c3ccc(F)cc3)=NN21 ZINC000013881254 555639913 /nfs/dbraw/zinc/63/99/13/555639913.db2.gz ZGIQZGWLTSGRDZ-NHJURWSASA-N 0 0 460.446 4.305 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)cc(OC)c1OC ZINC000013940580 555651573 /nfs/dbraw/zinc/65/15/73/555651573.db2.gz RIALLDQDOLUYMG-POCCGPMPSA-N 0 0 468.560 4.222 50 10 JICARN O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000010232965 555658266 /nfs/dbraw/zinc/65/82/66/555658266.db2.gz YUNAOOIRAGJZLO-ODLFYWEKSA-N 0 0 455.992 4.381 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000020154809 555674712 /nfs/dbraw/zinc/67/47/12/555674712.db2.gz MTNPACHTBZQUJY-IQGAPNPZSA-N 0 0 466.544 4.162 50 10 JICARN CCOC(=O)C1=C(CN(C)c2ccc(OCC)cc2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214599 555710395 /nfs/dbraw/zinc/71/03/95/555710395.db2.gz SKFCXNFPLWTNPB-XMMPIXPASA-N 0 0 467.566 4.180 50 10 JICARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)cc1 ZINC000011582340 555788205 /nfs/dbraw/zinc/78/82/05/555788205.db2.gz QHUQGTOARAQSRO-XMHGGMMESA-N 0 0 470.572 4.102 50 10 JICARN COc1ccc(-c2c(C)c3ccc([O-])c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1 ZINC000011865354 555839945 /nfs/dbraw/zinc/83/99/45/555839945.db2.gz SEWGKYURSPFCRW-QUCCMNQESA-N 0 0 484.552 4.264 50 10 biogenic JICARN CCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011917060 555868300 /nfs/dbraw/zinc/86/83/00/555868300.db2.gz PVIQDWIYWPUVLZ-JOCHJYFZSA-N 0 0 499.608 4.465 50 10 JICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\c2ccc(OC)cc2OC)cc1 ZINC000022258166 555905571 /nfs/dbraw/zinc/90/55/71/555905571.db2.gz XOLOONODNQXEJC-HMAPJEAMSA-N 0 0 459.458 4.455 50 10 JICARN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022665160 555941524 /nfs/dbraw/zinc/94/15/24/555941524.db2.gz HVVXXHZVXLOCAS-RUZDIDTESA-N 0 0 488.632 4.063 50 10 JICARN COc1ccc(N2CCN([C@@H](CNC(=O)Nc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851354 555957202 /nfs/dbraw/zinc/95/72/02/555957202.db2.gz RAAJFRBASOHCSX-DEOSSOPVSA-N 0 0 474.561 4.109 50 10 JICARN CCOC(=O)c1c(C)oc2nc(CSc3ncc(-c4ccc5c(c4)OCCO5)n3CC)nc(N)c21 ZINC000023291327 556038014 /nfs/dbraw/zinc/03/80/14/556038014.db2.gz AXDQAJPNHOKIOA-UHFFFAOYSA-N 0 0 495.561 4.237 50 10 JICARN Cc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)n1-c1ccccc1C ZINC000012563921 556059373 /nfs/dbraw/zinc/05/93/73/556059373.db2.gz HQEFKCZQVBBUGU-HSZRJFAPSA-N 0 0 479.650 4.250 50 10 JICARN O=C(NCc1ccccc1)C(=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1 ZINC000015980348 556099200 /nfs/dbraw/zinc/09/92/00/556099200.db2.gz FKTSJWQIHVQSCT-UHFFFAOYSA-N 0 0 484.556 4.211 50 10 JICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)c3cccc(OC)c3)CC2)cc1 ZINC000016891168 556172613 /nfs/dbraw/zinc/17/26/13/556172613.db2.gz VHLNMSMXCYKFCV-UQBPGWFLSA-N 0 0 465.619 4.447 50 10 JICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)o2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914424 556178756 /nfs/dbraw/zinc/17/87/56/556178756.db2.gz ADHQJMITGHDVFV-JOCHJYFZSA-N 0 0 497.437 4.401 50 10 JICARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)N2CCc3ccccc3C2)cc1 ZINC000016914966 556179728 /nfs/dbraw/zinc/17/97/28/556179728.db2.gz CIVFEBXHYFSFIJ-XMMPIXPASA-N 0 0 470.038 4.484 50 10 JICARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2Cl)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914963 556179752 /nfs/dbraw/zinc/17/97/52/556179752.db2.gz UMBDGCFXOZDPFY-VWLOTQADSA-N 0 0 499.080 4.248 50 10 JICARN Cc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000017135848 556223226 /nfs/dbraw/zinc/22/32/26/556223226.db2.gz JSUAMAIPVNBXJZ-MHZLTWQESA-N 0 0 460.597 4.493 50 10 JICARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2Br)o1 ZINC000017146107 556225917 /nfs/dbraw/zinc/22/59/17/556225917.db2.gz GXGPMSPNVCTETO-PDGQHHTCSA-N 0 0 486.347 4.163 50 10 JICARN CCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000017315825 556257737 /nfs/dbraw/zinc/25/77/37/556257737.db2.gz AVFSQERKZFQWOQ-HHHXNRCGSA-N 0 0 472.633 4.445 50 10 JICARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc([N+](=O)[O-])cc4)cc3)C2=N)S1 ZINC000027533832 556293515 /nfs/dbraw/zinc/29/35/15/556293515.db2.gz FDWJWQGVXHOJQM-RYEIUNSYSA-N 0 0 479.518 4.328 50 10 JICARN COc1ccc(OCCOc2cccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)c2)cc1 ZINC000027549575 556296084 /nfs/dbraw/zinc/29/60/84/556296084.db2.gz CTGGLCIVIBYXHY-BJRGRWSZSA-N 0 0 464.547 4.428 50 10 JICARN O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(O)c(O)c1 ZINC000018320327 556319323 /nfs/dbraw/zinc/31/93/23/556319323.db2.gz JFGSPFUSRAJHGY-JOCHJYFZSA-N 0 0 461.499 4.166 50 10 JICARN COC(=O)c1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3nccs3)C2=O)cc1 ZINC000032701779 556472290 /nfs/dbraw/zinc/47/22/90/556472290.db2.gz KJCSKXGTWLXBTG-DTQAZKPQSA-N 0 0 475.617 4.330 50 10 JICARN Cc1cc(C(=O)CSc2nncn2Cc2ccco2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000032869311 556517257 /nfs/dbraw/zinc/51/72/57/556517257.db2.gz CQEWZDFGMVEAHQ-UHFFFAOYSA-N 0 0 450.520 4.073 50 10 JICARN COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000008608561 562947070 /nfs/dbraw/zinc/94/70/70/562947070.db2.gz QEZFYXHNZGPMBC-XMMPIXPASA-N 0 0 465.619 4.152 50 10 aggregator JICARN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000054360584 569590089 /nfs/dbraw/zinc/59/00/89/569590089.db2.gz NMWQOJPQUCWVJL-NDENLUEZSA-N 0 0 498.029 4.431 50 10 JICARN COc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000054360695 569590213 /nfs/dbraw/zinc/59/02/13/569590213.db2.gz HLEALHVANBIWGQ-PJMHOZITSA-N 0 0 465.600 4.125 50 10 JICARN COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000057296774 569596024 /nfs/dbraw/zinc/59/60/24/569596024.db2.gz BJVSINICJJTANR-UHFFFAOYSA-N 0 0 451.592 4.121 50 10 JICARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000008714019 569596255 /nfs/dbraw/zinc/59/62/55/569596255.db2.gz RLKBAZHQUVNVID-PYCFMQQDSA-N 0 0 465.644 4.325 50 10 JICARN CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000008719793 569597649 /nfs/dbraw/zinc/59/76/49/569597649.db2.gz MCOHTCUFTVQPIV-NHCUHLMSSA-N 0 0 479.602 4.120 50 10 JICARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=N)S1 ZINC000032964261 569603123 /nfs/dbraw/zinc/60/31/23/569603123.db2.gz VUVZWOOZLFMEIU-HRGNJQJKSA-N 0 0 456.487 4.361 50 10 JICARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4ccccc4Cl)n3)CC2)cc1 ZINC000033309934 569622876 /nfs/dbraw/zinc/62/28/76/569622876.db2.gz GYDCSPMLMOJKIK-UHFFFAOYSA-N 0 0 469.998 4.196 50 10 JICARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000033768342 569634097 /nfs/dbraw/zinc/63/40/97/569634097.db2.gz NWRLKCJZJCCPGR-DEDYPNTBSA-N 0 0 476.627 4.114 50 10 JICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065298041 569670642 /nfs/dbraw/zinc/67/06/42/569670642.db2.gz VYOBYLQTSCFVMZ-LJQANCHMSA-N 0 0 471.941 4.247 50 10 biogenic JICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298252 569670771 /nfs/dbraw/zinc/67/07/71/569670771.db2.gz GDONARAWVVIXRR-QFIPXVFZSA-N 0 0 467.566 4.272 50 10 biogenic JICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C[C@H](c1cccc(OCC)c1O)N2 ZINC000065298378 569670867 /nfs/dbraw/zinc/67/08/67/569670867.db2.gz XJSUCKRUHHJDJI-JOCHJYFZSA-N 0 0 467.566 4.272 50 10 biogenic JICARN C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)C1 ZINC000035227665 569678595 /nfs/dbraw/zinc/67/85/95/569678595.db2.gz OWBDUDKUOMANDS-TWQQJCIXSA-N 0 0 468.648 4.465 50 10 JICARN COc1ccc(N2CCN(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)CC2)cc1 ZINC000035361586 569682191 /nfs/dbraw/zinc/68/21/91/569682191.db2.gz BMGFBXFFQNGJGJ-OAQYLSRUSA-N 0 0 466.632 4.318 50 10 JICARN COC(=O)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035840460 569713813 /nfs/dbraw/zinc/71/38/13/569713813.db2.gz UNRWXJOPXCZARZ-SGNDLWITSA-N 0 0 453.469 4.432 50 10 JICARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCc4ccccc4F)[C@@H]3C2)cc1 ZINC000035872040 569719091 /nfs/dbraw/zinc/71/90/91/569719091.db2.gz BHOWXGMVVOAZTG-IGKIAQTJSA-N 0 0 475.564 4.027 50 10 JICARN CN(C)c1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccccc2)cc1 ZINC000097105775 569744255 /nfs/dbraw/zinc/74/42/55/569744255.db2.gz RXLTXSARVKGTCS-DEOSSOPVSA-N 0 0 462.575 4.116 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000100138914 569753715 /nfs/dbraw/zinc/75/37/15/569753715.db2.gz FEUIRKRPDBCGBB-RJGXRXQPSA-N 0 0 485.923 4.073 50 10 JICARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000100147820 569753897 /nfs/dbraw/zinc/75/38/97/569753897.db2.gz HTEHMKVROSVSIK-XDJHFCHBSA-N 0 0 463.471 4.169 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12 ZINC000100363864 569758068 /nfs/dbraw/zinc/75/80/68/569758068.db2.gz UNACIENFPFBHIE-NJYVYQBISA-N 0 0 475.859 4.174 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(F)cc2)OC32C(=O)c3ccccc3C2=O)cc1Cl ZINC000100414800 569759518 /nfs/dbraw/zinc/75/95/18/569759518.db2.gz BEFCVRBYNDHUKP-FKBYEOEOSA-N 0 0 489.886 4.483 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1Cl ZINC000100428716 569760509 /nfs/dbraw/zinc/76/05/09/569760509.db2.gz GCUYOEKSCGUNQG-FDFHNCONSA-N 0 0 471.896 4.344 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000100713575 569767531 /nfs/dbraw/zinc/76/75/31/569767531.db2.gz VHNYTVCNKBKVSK-YPAWHYETSA-N 0 0 479.330 4.201 50 10 JICARN COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000102653815 569815143 /nfs/dbraw/zinc/81/51/43/569815143.db2.gz IBLDWEXCXNOAAC-BHDDXSALSA-N 0 0 487.895 4.044 50 10 JICARN COc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1 ZINC000227111117 570039879 /nfs/dbraw/zinc/03/98/79/570039879.db2.gz AUTGLVLNFHIWBB-VSKRKVRLSA-N 0 0 487.895 4.044 50 10 JICARN Cc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239025620 570048602 /nfs/dbraw/zinc/04/86/02/570048602.db2.gz BWZMTHWUDFZJQE-ZRBLBEILSA-N 0 0 485.923 4.339 50 10 JICARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)ccc4O)[C@H]3C2=O)cc1 ZINC000239579106 570052576 /nfs/dbraw/zinc/05/25/76/570052576.db2.gz DEPWPUMCHQMHRH-YPAWHYETSA-N 0 0 495.329 4.214 50 10 JICARN CCN1C(=O)[C@@H]([C@H](c2ccc(Br)cc2)[C@@H]2SC(=S)N(CC)C2=O)SC1=S ZINC000249690137 570078568 /nfs/dbraw/zinc/07/85/68/570078568.db2.gz JZQBOACRMXDGIE-CLLJXQQHSA-N 0 0 489.507 4.030 50 10 JICARN Cc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4ccc5c(c4)CCCN5C)c3C3CC3)n2)o1 ZINC000299756532 570174260 /nfs/dbraw/zinc/17/42/60/570174260.db2.gz DLVSHTLXJAEKAB-UHFFFAOYSA-N 0 0 468.561 4.421 50 10 JICARN COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1 ZINC000000792523 193913987 /nfs/dbraw/zinc/91/39/87/193913987.db2.gz YWCPUEHRSKHKRU-UHFFFAOYSA-N 0 0 463.622 4.194 50 10 JICARN COc1ccc(C=C2C(=O)N(c3ccc(OC)cc3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000001108089 194026112 /nfs/dbraw/zinc/02/61/12/194026112.db2.gz SIAAKDYHDANQSD-UHFFFAOYSA-N 0 0 458.470 4.296 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N(C)C)nc12 ZINC000001148305 194049205 /nfs/dbraw/zinc/04/92/05/194049205.db2.gz ROCULJZWSQOZGC-QLENYVDCSA-N 0 0 450.589 4.031 50 10 JICARN Cc1ccc(-c2nnc(SCC(=O)NCc3cc(C(=O)c4ccccc4)ccc3O)n2C)cc1 ZINC000001141242 194044883 /nfs/dbraw/zinc/04/48/83/194044883.db2.gz RQKDZIAEFSEKDD-UHFFFAOYSA-N 0 0 472.570 4.136 50 10 JICARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N(C)C)nc12 ZINC000001148300 194049268 /nfs/dbraw/zinc/04/92/68/194049268.db2.gz ROCULJZWSQOZGC-VUODPORTSA-N 0 0 450.589 4.031 50 10 JICARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1OC ZINC000001237999 194078244 /nfs/dbraw/zinc/07/82/44/194078244.db2.gz XXYIZZQCEXQEAY-BOPFTXTBSA-N 0 0 493.404 4.403 50 10 JICARN Cc1c(N[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C ZINC000001314825 194083787 /nfs/dbraw/zinc/08/37/87/194083787.db2.gz SXMLOUSOJCDNQY-MHZLTWQESA-N 0 0 495.583 4.189 50 10 JICARN NC(=O)c1c(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)sc2c1CCCC2 ZINC000001776422 194138093 /nfs/dbraw/zinc/13/80/93/194138093.db2.gz QSQKTPDXUNXBEY-DHDCSXOGSA-N 0 0 492.047 4.219 50 10 JICARN CCCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OC)cc3)C2=O)SC1=S ZINC000001833619 194148544 /nfs/dbraw/zinc/14/85/44/194148544.db2.gz IJFKYRQFAXUNCC-DQRAZIAOSA-N 0 0 495.626 4.442 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cnn4c3nc(C)c(Cc3ccccc3C)c4C)CC2)cc1 ZINC000003045101 194216306 /nfs/dbraw/zinc/21/63/06/194216306.db2.gz VDSKCUYWFGRZQF-UHFFFAOYSA-N 0 0 469.589 4.216 50 10 JICARN CCN1C(=O)/C(=C/C=C2\N(CC)c3ccc(S(=O)(=O)C(F)(F)F)cc3N2CC)SC1=S ZINC000003154725 194232499 /nfs/dbraw/zinc/23/24/99/194232499.db2.gz DSAKOSBLPJIDNT-CKOAPEAFSA-N 0 0 491.582 4.252 50 10 JICARN CCN(CC)c1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)cc1 ZINC000004030398 194370801 /nfs/dbraw/zinc/37/08/01/194370801.db2.gz BBMMRDYKQOPKGC-NRFANRHFSA-N 0 0 483.041 4.466 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000009183559 194581097 /nfs/dbraw/zinc/58/10/97/194581097.db2.gz ZQFHYGFQOZKDMM-PCCBWWKXSA-N 0 0 491.421 4.401 50 10 JICARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 ZINC000009361376 194713198 /nfs/dbraw/zinc/71/31/98/194713198.db2.gz IGZRAKXJUFXRJB-KJJXXWTESA-N 0 0 494.642 4.480 50 10 JICARN CCOc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccc2c(c1)CCCN2CC ZINC000020729398 195209483 /nfs/dbraw/zinc/20/94/83/195209483.db2.gz AOPOAMOAQUWRJV-UHFFFAOYSA-N 0 0 482.694 4.389 50 10 JICARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2ccc(C)cc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000020898613 195240658 /nfs/dbraw/zinc/24/06/58/195240658.db2.gz YJODJWKLVXGHHU-DEOSSOPVSA-N 0 0 494.551 4.232 50 10 JICARN COc1ccc(-c2nn(CN3CCN(c4ccc(OC)cc4)CC3)c(=S)n2C(C)C)cc1 ZINC000058128661 195365016 /nfs/dbraw/zinc/36/50/16/195365016.db2.gz UQMXVPKHFDXFLQ-UHFFFAOYSA-N 0 0 453.612 4.459 50 10 JICARN CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)CC1 ZINC000002233768 519583242 /nfs/dbraw/zinc/58/32/42/519583242.db2.gz MTKPGAIYKPHNNO-WQRHYEAKSA-N 0 0 450.347 4.388 50 10 JICARN CCCN1c2ccc(Br)cc2/C(=C2/SC(=S)N(CCCOCC)C2=O)C1=O ZINC000016730292 519865214 /nfs/dbraw/zinc/86/52/14/519865214.db2.gz OLKUGDSVQKOFQO-NXVVXOECSA-N 0 0 469.426 4.204 50 10 JICARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000033621353 520556014 /nfs/dbraw/zinc/55/60/14/520556014.db2.gz AYMARLDOAMXFQQ-HMMYKYKNSA-N 0 0 476.627 4.259 50 10 JICARN CCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3C)C2=O)SC1=S ZINC000016805520 520556433 /nfs/dbraw/zinc/55/64/33/520556433.db2.gz KQCTZVXJSYNMET-MRCUWXFGSA-N 0 0 465.600 4.352 50 10 JICARN CCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3F)C2=O)SC1=S ZINC000016730476 520556902 /nfs/dbraw/zinc/55/69/02/520556902.db2.gz NNYLQOSICSEFEU-VXPUYCOJSA-N 0 0 469.563 4.183 50 10 JICARN CCOc1cc(/C=C2\C(=O)N=C3SN=C(SC)N3C2=N)ccc1OC(=O)c1ccccc1 ZINC000020114643 520628532 /nfs/dbraw/zinc/62/85/32/520628532.db2.gz VDILCCFHOZOEMP-PMOKRTJVSA-N 0 0 466.544 4.244 50 10 JICARN CCCCOC(=O)c1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)cc1 ZINC000049003769 520721031 /nfs/dbraw/zinc/72/10/31/520721031.db2.gz JFUSAGFAKSVMHI-UHFFFAOYSA-N 0 0 454.548 4.033 50 10 JICARN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OCC ZINC000033436675 520801426 /nfs/dbraw/zinc/80/14/26/520801426.db2.gz LFNVKVMSVLARIK-MOSHPQCFSA-N 0 0 457.573 4.429 50 10 JICARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)SC1=S ZINC000016805439 521698635 /nfs/dbraw/zinc/69/86/35/521698635.db2.gz FMPMESLLBFQOQW-MRCUWXFGSA-N 0 0 465.600 4.270 50 10 JICARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)c(OC)c1 ZINC000033386958 523312788 /nfs/dbraw/zinc/31/27/88/523312788.db2.gz HXRZFPWGURAPQZ-KOILMWJYSA-N 0 0 477.468 4.293 50 10 JICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\c2ccc(OC)c(OC)c2OC)cc1 ZINC000027550380 523877727 /nfs/dbraw/zinc/87/77/27/523877727.db2.gz SISIMRRMEWPJRO-QNGOZBTKSA-N 0 0 489.484 4.464 50 10 JICARN COc1ccc(N2CCN(C(=O)[C@H](C)Oc3cc(-c4ccccc4)c4c(C)nn(C)c4n3)CC2)cc1 ZINC000045992199 524416382 /nfs/dbraw/zinc/41/63/82/524416382.db2.gz IULBXGYNISRFQN-FQEVSTJZSA-N 0 0 485.588 4.068 50 10 JICARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)cc1 ZINC000033299288 524429086 /nfs/dbraw/zinc/42/90/86/524429086.db2.gz ZLAATELMSQSDOM-UHFFFAOYSA-N 0 0 487.525 4.250 50 10 JICARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nc(-c5ccccc5)no4)sc3C)CC2)cc1 ZINC000046141281 524429614 /nfs/dbraw/zinc/42/96/14/524429614.db2.gz XUHFQXPNMFUQED-UHFFFAOYSA-N 0 0 496.614 4.293 50 10 JICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)COc3ccccc3)CC2)cc1 ZINC000023181630 524432872 /nfs/dbraw/zinc/43/28/72/524432872.db2.gz ILGIJHUFEMMMNW-RXFWQSSRSA-N 0 0 465.619 4.204 50 10 JICARN COc1ccc(N2CCN([C@H](CNC(=O)c3cccc(Cl)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953873 524433576 /nfs/dbraw/zinc/43/35/76/524433576.db2.gz WBIUIULUBJQOFY-XMMPIXPASA-N 0 0 493.991 4.371 50 10 JICARN O=C(CN1c2ccccc2/C(=C2/SC(=S)N(C3CCCCC3)C2=O)C1=O)NCc1ccccc1 ZINC000016733037 526826125 /nfs/dbraw/zinc/82/61/25/526826125.db2.gz OPPZDGAVDUWJSR-FCQUAONHSA-N 0 0 491.638 4.254 50 10 JICARN N=C1/C(=C\c2ccc(OCc3ccccc3[N+](=O)[O-])c(Br)c2)C(=O)N=C2SC=NN21 ZINC000013881229 526838601 /nfs/dbraw/zinc/83/86/01/526838601.db2.gz XKFDGKSPNNZDLJ-IPJGKCBESA-N 0 0 486.307 4.185 50 10 JICARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC2CCCCC2)SC(=S)N1Cc1ccco1 ZINC000016731680 526939058 /nfs/dbraw/zinc/93/90/58/526939058.db2.gz SGDVVMYEUSECGP-AQTBWJFISA-N 0 0 466.588 4.434 50 10 JICARN Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000008725497 527017030 /nfs/dbraw/zinc/01/70/30/527017030.db2.gz XQESUSGFXAERJN-UHFFFAOYSA-N 0 0 486.597 4.424 50 10 JICARN O=c1c(Cl)c(N2CC=C(c3c[nH]c4ncccc34)CC2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000025151281 527451157 /nfs/dbraw/zinc/45/11/57/527451157.db2.gz IAMBNTTXPGQHFS-UHFFFAOYSA-N 0 0 472.858 4.470 50 10 JICARN O=c1oc2c(ccc([O-])c2C[NH+]2CCN(c3ccccn3)CC2)cc1-c1nc2ccccc2s1 ZINC000041585953 527498231 /nfs/dbraw/zinc/49/82/31/527498231.db2.gz RFRKPRNXFSTSCB-UHFFFAOYSA-N 0 0 470.554 4.493 50 10 JICARN O=C(c1ccc(Cl)cc1Cl)N1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 ZINC000000943760 553878072 /nfs/dbraw/zinc/87/80/72/553878072.db2.gz KXKOYBWJPGQWAQ-WJDWOHSUSA-N 0 0 452.388 4.483 50 10 JICARN CCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OCC)cc3)C2=O)SC1=S ZINC000002261966 554122367 /nfs/dbraw/zinc/12/23/67/554122367.db2.gz WNZDDVZRNRDIDD-DQRAZIAOSA-N 0 0 495.626 4.442 50 10 JICARN CCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000002376766 554173703 /nfs/dbraw/zinc/17/37/03/554173703.db2.gz YQQDBQMOJDXVLT-CXDFQFJYSA-N 0 0 469.650 4.043 50 10 JICARN O=C1/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(F)cc2)SC(=S)N1C[C@H]1CCCO1 ZINC000002410876 554191674 /nfs/dbraw/zinc/19/16/74/554191674.db2.gz IHCODCPUZZVGDB-UWCCDQBKSA-N 0 0 483.546 4.006 50 10 JICARN COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccccc3)c2C)cc1 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CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 ZINC000137536542 569864973 /nfs/dbraw/zinc/86/49/73/569864973.db2.gz SCPFZMLSOGXVIX-YTFSRNRJSA-N 0 0 492.919 4.365 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000169617510 569868338 /nfs/dbraw/zinc/86/83/38/569868338.db2.gz FIXHWEQSHJQUDC-BDTNDASRSA-N 0 0 471.896 4.031 50 10 JICARN COc1ccc(NC(=O)[C@@H]2Cc3ccc(OC)cc3N3CCN(c4ccc(OC)cc4)C[C@@H]23)cc1 ZINC000169677434 569868638 /nfs/dbraw/zinc/86/86/38/569868638.db2.gz DPGYKIDKNIZLCU-VPUSJEBWSA-N 0 0 473.573 4.219 50 10 JICARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 ZINC000169688926 569871391 /nfs/dbraw/zinc/87/13/91/569871391.db2.gz SCPFZMLSOGXVIX-DNVJHFABSA-N 0 0 492.919 4.365 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239222070 570049541 /nfs/dbraw/zinc/04/95/41/570049541.db2.gz UHVJJAGZCZAETN-BDTNDASRSA-N 0 0 471.896 4.344 50 10 JICARN COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1O ZINC000299770772 570175845 /nfs/dbraw/zinc/17/58/45/570175845.db2.gz RBCLXNGWTCKFTF-OAQYLSRUSA-N 0 0 468.623 4.404 50 10 JICARN CCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(c1)oc(=O)cc2-c1ccccc1 ZINC000001013658 194003490 /nfs/dbraw/zinc/00/34/90/194003490.db2.gz YUFVRMIMSPFWJK-HZPDHXFCSA-N 0 0 454.475 4.121 50 10 biogenic JICARN COc1cccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c1 ZINC000001218750 194073467 /nfs/dbraw/zinc/07/34/67/194073467.db2.gz DBJUEYYTZAHFBT-SXGWCWSVSA-N 0 0 463.378 4.298 50 10 JICARN COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000001844274 194149718 /nfs/dbraw/zinc/14/97/18/194149718.db2.gz HMXYRCKAERNGHO-JQSQVVPISA-N 0 0 480.615 4.105 50 10 JICARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2N)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003352457 194296553 /nfs/dbraw/zinc/29/65/53/194296553.db2.gz FDRZZKVNPNXRAQ-UHFFFAOYSA-N 0 0 470.505 4.038 50 10 JICARN COc1ccc(N2CCN(C(=O)CSCc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000009251597 194634629 /nfs/dbraw/zinc/63/46/29/194634629.db2.gz TVCJUPCZOYUTSX-UHFFFAOYSA-N 0 0 487.629 4.254 50 10 JICARN CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(OC)cc2)cc1 ZINC000009288906 194664571 /nfs/dbraw/zinc/66/45/71/194664571.db2.gz JFJXXZVOZMHYKG-UHFFFAOYSA-N 0 0 456.550 4.496 50 10 JICARN CCOc1cc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OCC ZINC000009378861 194725715 /nfs/dbraw/zinc/72/57/15/194725715.db2.gz ASHRLYVHLDONQG-UHFFFAOYSA-N 0 0 485.562 4.056 50 10 JICARN Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc32)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000009666377 194865874 /nfs/dbraw/zinc/86/58/74/194865874.db2.gz DTKOXELCMFXYRA-UHFFFAOYSA-N 0 0 483.446 4.400 50 10 JICARN Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)o2)c1 ZINC000012632665 195064883 /nfs/dbraw/zinc/06/48/83/195064883.db2.gz FRJKRNRUYCXUDN-QFIPXVFZSA-N 0 0 466.607 4.411 50 10 JICARN CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2C)cc(I)c1O ZINC000016116163 520622523 /nfs/dbraw/zinc/62/25/23/520622523.db2.gz PXEHAZUFZSIFRF-OVCLIPMQSA-N 0 0 466.250 4.341 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)c2ccccc2Cl)C2CC2)c(OS(C)(=O)=O)c1 ZINC000037422391 520891340 /nfs/dbraw/zinc/89/13/40/520891340.db2.gz IFIWIBARXJEKRT-UHFFFAOYSA-N 0 0 450.988 4.329 50 10 JICARN CC1CCN(C2=NN3C(=NC(=O)/C(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)C3=N)S2)CC1 ZINC000020356707 520992635 /nfs/dbraw/zinc/99/26/35/520992635.db2.gz GXGPFJIPRZNRKG-OLOAGALHSA-N 0 0 464.507 4.163 50 10 JICARN COc1cc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)cc(OC)c1OC ZINC000013943654 521943651 /nfs/dbraw/zinc/94/36/51/521943651.db2.gz KOUZGEAZFLHCIS-POCCGPMPSA-N 0 0 468.560 4.222 50 10 JICARN COc1cc(C=C2SC(=S)NC2=O)ccc1OC(=O)c1cccc(Br)c1 ZINC000002916909 521956933 /nfs/dbraw/zinc/95/69/33/521956933.db2.gz UETYANIPUIFCRE-OVCLIPMQSA-N 0 0 450.335 4.166 50 10 JICARN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc(-c5ccc(F)cc5)cc34)C2)cc1 ZINC000064958754 522201736 /nfs/dbraw/zinc/20/17/36/522201736.db2.gz VYVONJOAWVNDEA-NRFANRHFSA-N 0 0 472.568 4.134 50 10 JICARN COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(O)cc4)c3)o2)cc1OC ZINC000064988052 523249574 /nfs/dbraw/zinc/24/95/74/523249574.db2.gz SFYSPDWDQPMQJL-UHFFFAOYSA-N 0 0 467.503 4.236 50 10 JICARN COCCCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016734244 523271481 /nfs/dbraw/zinc/27/14/81/523271481.db2.gz KTWNCDANKHOABQ-MOSHPQCFSA-N 0 0 494.642 4.161 50 10 JICARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000026531801 523945307 /nfs/dbraw/zinc/94/53/07/523945307.db2.gz IUANQIQBGWOFIL-RYAKIJTLSA-N 0 0 456.637 4.177 50 10 JICARN COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(N5CCC(C)CC5)cc4)no3)CC2)cc1 ZINC000033283491 524411106 /nfs/dbraw/zinc/41/11/06/524411106.db2.gz RHSUSAKUUSPVHP-UHFFFAOYSA-N 0 0 489.620 4.263 50 10 JICARN COc1ccc(N2CCN(c3cc(SCC(=O)N[C@H](C)CCc4ccccc4)ncn3)CC2)cc1 ZINC000049006871 524436117 /nfs/dbraw/zinc/43/61/17/524436117.db2.gz JIMHBYUNGMIDSJ-OAQYLSRUSA-N 0 0 491.661 4.041 50 10 JICARN COc1ccc(OCC(=O)Nc2cc(N3CCn4c(nc5ccccc54)C3)ccc2OC)cc1 ZINC000019855494 524935566 /nfs/dbraw/zinc/93/55/66/524935566.db2.gz LCJKKTFGVMXCTK-UHFFFAOYSA-N 0 0 458.518 4.091 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]23)cc1 ZINC000013304566 525861121 /nfs/dbraw/zinc/86/11/21/525861121.db2.gz LTOAYRCQROIULD-HJOGWXRNSA-N 0 0 465.505 4.307 50 10 JICARN Cc1ccc(-n2nc(S[C@@H](C)C(=O)NCc3ccc(N(C)C)cc3)ccc2=O)cc1Cl ZINC000033128247 525930798 /nfs/dbraw/zinc/93/07/98/525930798.db2.gz YRNUOEIVLGKRBY-INIZCTEOSA-N 0 0 456.999 4.057 50 10 JICARN Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022733290 526848136 /nfs/dbraw/zinc/84/81/36/526848136.db2.gz MHVSTNBRQKRPSG-QHCPKHFHSA-N 0 0 480.996 4.099 50 10 JICARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccccc1Br ZINC000033607355 526915845 /nfs/dbraw/zinc/91/58/45/526915845.db2.gz UXMCDUHBMJRGNF-UHFFFAOYSA-N 0 0 464.271 4.020 50 10 JICARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000016662262 526940308 /nfs/dbraw/zinc/94/03/08/526940308.db2.gz AZSOBCMLCXWUEG-LWLPBDFMSA-N 0 0 484.418 4.097 50 10 JICARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000016662260 526940332 /nfs/dbraw/zinc/94/03/32/526940332.db2.gz AZSOBCMLCXWUEG-WPBJZHHJSA-N 0 0 484.418 4.097 50 10 JICARN NC(=O)c1c(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)sc2c1CCCC2 ZINC000002915749 527020493 /nfs/dbraw/zinc/02/04/93/527020493.db2.gz HEHWVWYDFNSLEB-WJDWOHSUSA-N 0 0 489.619 4.095 50 10 JICARN O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc2c(c1)OCO2 ZINC000001185248 553930247 /nfs/dbraw/zinc/93/02/47/553930247.db2.gz PZOHZHCFBJAFHP-RQZCQDPDSA-N 0 0 491.388 4.408 50 10 JICARN Cc1csc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)n1 ZINC000001218324 553933931 /nfs/dbraw/zinc/93/39/31/553933931.db2.gz QFZLDUUXBGAFHF-SDQBBNPISA-N 0 0 454.396 4.054 50 10 JICARN COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2cccc(OC)c2)cc1 ZINC000001274629 553939470 /nfs/dbraw/zinc/93/94/70/553939470.db2.gz OYNKMUBALQJHFS-UHFFFAOYSA-N 0 0 463.515 4.338 50 10 JICARN COCCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002200151 554090763 /nfs/dbraw/zinc/09/07/63/554090763.db2.gz WNURNWMPBKNGHM-AQTBWJFISA-N 0 0 483.640 4.392 50 10 JICARN COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000002205349 554092623 /nfs/dbraw/zinc/09/26/23/554092623.db2.gz OMNUPQKYLKKSRU-PDGQHHTCSA-N 0 0 467.572 4.353 50 10 JICARN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(N(C)C)cc5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000002242413 554110297 /nfs/dbraw/zinc/11/02/97/554110297.db2.gz WDWWABVGDBDKGA-FHMSYZJOSA-N 0 0 493.632 4.393 50 10 JICARN CN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N(C)C1=O ZINC000002287304 554133777 /nfs/dbraw/zinc/13/37/77/554133777.db2.gz DIKUXDUXYYLBDF-UHFFFAOYSA-N 0 0 463.715 4.115 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 ZINC000002533311 554233550 /nfs/dbraw/zinc/23/35/50/554233550.db2.gz HRKTTYVRESJCHB-AXLWBGBUSA-N 0 0 456.637 4.095 50 10 JICARN COc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)c1 ZINC000008819440 554704787 /nfs/dbraw/zinc/70/47/87/554704787.db2.gz ZJWDALKHYPVMNO-MOSHPQCFSA-N 0 0 472.588 4.333 50 10 JICARN CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000008819615 554705402 /nfs/dbraw/zinc/70/54/02/554705402.db2.gz YUWKFRHCCFFCFV-MOSHPQCFSA-N 0 0 498.582 4.212 50 10 JICARN Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000008997535 554859230 /nfs/dbraw/zinc/85/92/30/554859230.db2.gz YIQNFIUTDVDBGB-FEGZGKEQSA-N 0 0 474.590 4.034 50 10 JICARN Cc1ccccc1[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000009125284 554917585 /nfs/dbraw/zinc/91/75/85/554917585.db2.gz RTWYYBRPEFEWPM-OAHLLOKOSA-N 0 0 461.901 4.458 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000009157653 554946962 /nfs/dbraw/zinc/94/69/62/554946962.db2.gz HPSVFEWJLVSXJL-XMMPIXPASA-N 0 0 454.530 4.230 50 10 JICARN COc1ccc(C)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c1C ZINC000009161029 554950051 /nfs/dbraw/zinc/95/00/51/554950051.db2.gz RVXCUGDWJSHDMI-VYIPLNHISA-N 0 0 470.558 4.474 50 10 JICARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)c(Br)c(Br)c1O ZINC000009310374 555086078 /nfs/dbraw/zinc/08/60/78/555086078.db2.gz AXJIJASKWCWEBF-VMPITWQZSA-N 0 0 453.177 4.147 50 10 JICARN CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOCC)C1=O ZINC000009345671 555111965 /nfs/dbraw/zinc/11/19/65/555111965.db2.gz LOMSZYMHXZRIEB-MNDPQUGUSA-N 0 0 488.679 4.257 50 10 JICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C ZINC000009350340 555117114 /nfs/dbraw/zinc/11/71/14/555117114.db2.gz ARDOBCMIBXYLHV-INIZCTEOSA-N 0 0 478.574 4.197 50 10 JICARN COc1ccc(N2CCN(C(=O)CCc3c(C)nc4c(c(C)nn4C(C)(C)C)c3C)CC2)cc1 ZINC000009408543 555171368 /nfs/dbraw/zinc/17/13/68/555171368.db2.gz FAARLJIOPRXBQZ-UHFFFAOYSA-N 0 0 463.626 4.402 50 10 JICARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000009412058 555179197 /nfs/dbraw/zinc/17/91/97/555179197.db2.gz IUANQIQBGWOFIL-QAMTXEQESA-N 0 0 456.637 4.177 50 10 JICARN CC(C)OCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000009461887 555230170 /nfs/dbraw/zinc/23/01/70/555230170.db2.gz OLJGKYITBHOVSZ-HKWRFOASSA-N 0 0 494.642 4.323 50 10 JICARN CS(=O)(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@H]1c1ccccc1O ZINC000009579644 555383677 /nfs/dbraw/zinc/38/36/77/555383677.db2.gz WCLKVEBYLWQPCN-QHCPKHFHSA-N 0 0 458.543 4.356 50 10 JICARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCCSCc1cccs1 ZINC000009588288 555400390 /nfs/dbraw/zinc/40/03/90/555400390.db2.gz OTPJLPCWRSETLS-UHFFFAOYSA-N 0 0 499.997 4.383 50 10 JICARN Cc1ccc(Cl)cc1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009778225 555496789 /nfs/dbraw/zinc/49/67/89/555496789.db2.gz TWTGJYUQHDJXPP-GOTSBHOMSA-N 0 0 459.933 4.467 50 10 JICARN 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O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000013799802 555620778 /nfs/dbraw/zinc/62/07/78/555620778.db2.gz AMEHDKXLSXZOBQ-MRCUWXFGSA-N 0 0 475.551 4.037 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000020060216 555623275 /nfs/dbraw/zinc/62/32/75/555623275.db2.gz MRJIAYAOKOGDKM-NJDAHSKKSA-N 0 0 465.303 4.206 50 10 JICARN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000010188447 555645001 /nfs/dbraw/zinc/64/50/01/555645001.db2.gz NYNKNTMMIDSUPK-RUZDIDTESA-N 0 0 472.589 4.010 50 10 JICARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)cc1 ZINC000013940335 555650633 /nfs/dbraw/zinc/65/06/33/555650633.db2.gz FIPXYBBLMJTNLE-OEMPCWLZSA-N 0 0 464.547 4.428 50 10 JICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc4oc(=O)ccc4c3)C2=O)cc1 ZINC000010232930 555657969 /nfs/dbraw/zinc/65/79/69/555657969.db2.gz GFBPVOQQJFGWQG-MOSHPQCFSA-N 0 0 480.567 4.422 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCCOc1ccc(C)cc1 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/nfs/dbraw/zinc/73/08/28/555730828.db2.gz MCJJHQNYRWDGAX-IOBVOHSESA-N 0 0 483.278 4.387 50 10 JICARN CSc1nc2nc(C)c(CCC(=O)N(C)Cc3ccc(N4CCCCC4)cc3)c(C)n2n1 ZINC000010962847 555749219 /nfs/dbraw/zinc/74/92/19/555749219.db2.gz SDTOPXUBSHPVPN-UHFFFAOYSA-N 0 0 452.628 4.045 50 10 JICARN COc1ccc(N2CCN(C(=O)C[C@H](c3cccs3)N3Cc4ccccc4C3=O)CC2)cc1 ZINC000020560960 555811621 /nfs/dbraw/zinc/81/16/21/555811621.db2.gz BZPITELHWUBVFK-HSZRJFAPSA-N 0 0 461.587 4.193 50 10 JICARN COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000015010692 555854006 /nfs/dbraw/zinc/85/40/06/555854006.db2.gz VHOZTIROHLHBKT-NVNXTCNLSA-N 0 0 467.772 4.378 50 10 JICARN CC(C)Cc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 ZINC000012032398 555887421 /nfs/dbraw/zinc/88/74/21/555887421.db2.gz CTYSCAXRKKXJRN-JLHYYAGUSA-N 0 0 452.652 4.418 50 10 JICARN Cc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C)Cc3ccc(N(C)C)cc3)c12 ZINC000022977189 555994798 /nfs/dbraw/zinc/99/47/98/555994798.db2.gz OLSCEWAMVZNTMU-UHFFFAOYSA-N 0 0 458.518 4.080 50 10 JICARN CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)n1 ZINC000012557789 556046070 /nfs/dbraw/zinc/04/60/70/556046070.db2.gz DTEVHCUJLKMFAG-HNNXBMFYSA-N 0 0 471.460 4.477 50 10 JICARN Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C2CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000012557880 556046452 /nfs/dbraw/zinc/04/64/52/556046452.db2.gz CJFIFLWLZQBGKW-UHFFFAOYSA-N 0 0 491.539 4.432 50 10 JICARN COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCc4ccc(N(C)C)cc4)CC3)[nH]c2c1 ZINC000015868700 556046458 /nfs/dbraw/zinc/04/64/58/556046458.db2.gz DXKGUONHZRQFNM-GOSISDBHSA-N 0 0 462.594 4.047 50 10 JICARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(Br)cc1 ZINC000012563360 556058245 /nfs/dbraw/zinc/05/82/45/556058245.db2.gz KMKKYJZMFIISFK-UHFFFAOYSA-N 0 0 464.271 4.020 50 10 JICARN CCCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)SC1=S ZINC000016713858 556155037 /nfs/dbraw/zinc/15/50/37/556155037.db2.gz GGMOHUFPRDXJMS-UYRXBGFRSA-N 0 0 480.615 4.235 50 10 JICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000024874631 556161827 /nfs/dbraw/zinc/16/18/27/556161827.db2.gz OEPLCQXDXLVIKH-UHFFFAOYSA-N 0 0 455.536 4.089 50 10 JICARN COc1ccc(N2CCN([C@@H](CNC(=O)c3cccc(Cl)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953871 556185160 /nfs/dbraw/zinc/18/51/60/556185160.db2.gz WBIUIULUBJQOFY-DEOSSOPVSA-N 0 0 493.991 4.371 50 10 JICARN CCC(=O)NCCc1c(C=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)[nH]c2ccccc21 ZINC000017181024 556235191 /nfs/dbraw/zinc/23/51/91/556235191.db2.gz DCJXRTVULAELHZ-JXAWBTAJSA-N 0 0 452.580 4.036 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000018068929 556283434 /nfs/dbraw/zinc/28/34/34/556283434.db2.gz HXJXFNLBXYUKAK-QHAWAJNXSA-N 0 0 465.849 4.005 50 10 JICARN COc1ccccc1N1C[C@H](C(=O)OCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)CC1=O ZINC000013096709 556291509 /nfs/dbraw/zinc/29/15/09/556291509.db2.gz RWLBSWLLDYLWAH-GOSISDBHSA-N 0 0 464.493 4.021 50 10 JICARN Cc1cc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c(C)n1-c1ccccc1C ZINC000018482195 556321734 /nfs/dbraw/zinc/32/17/34/556321734.db2.gz IWHBPVUGXGQGDK-UHFFFAOYSA-N 0 0 498.377 4.077 50 10 JICARN CNC(=O)c1c(C)nc2sc(C(=O)OCC(=O)Nc3ccc(C)c(C)c3)c(N)c2c1-c1ccco1 ZINC000032929429 556546084 /nfs/dbraw/zinc/54/60/84/556546084.db2.gz UGXUSJMDFWYVNL-UHFFFAOYSA-N 0 0 492.557 4.219 50 10 JICARN O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1 ZINC000008439348 562939295 /nfs/dbraw/zinc/93/92/95/562939295.db2.gz WXOOMOIYDWURQC-UHFFFAOYSA-N 0 0 475.555 4.473 50 10 JICARN CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000008670969 562949341 /nfs/dbraw/zinc/94/93/41/562949341.db2.gz MLCOUDSAHVZGSZ-UHFFFAOYSA-N 0 0 470.961 4.011 50 10 aggregator JICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000059822531 563209271 /nfs/dbraw/zinc/20/92/71/563209271.db2.gz AVJGFCHQWWGREE-AVRWGWEMSA-N 0 0 479.602 4.167 50 10 JICARN COc1ccc(N2CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)cc1 ZINC000054254224 569589556 /nfs/dbraw/zinc/58/95/56/569589556.db2.gz UATLPVKQYCUWDX-UHFFFAOYSA-N 0 0 463.965 4.340 50 10 JICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000057015910 569593885 /nfs/dbraw/zinc/59/38/85/569593885.db2.gz JHJHEYROHAVYHK-CPJSRVTESA-N 0 0 485.675 4.295 50 10 JICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000057015867 569593891 /nfs/dbraw/zinc/59/38/91/569593891.db2.gz CDBIFHALWAKBEW-SIBVEZHUSA-N 0 0 495.645 4.456 50 10 JICARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Br)cc1OCC(=O)OC ZINC000033737867 569632902 /nfs/dbraw/zinc/63/29/02/569632902.db2.gz CGTXICOIYCRNFW-LICLKQGHSA-N 0 0 473.323 4.206 50 10 JICARN CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298120 569670668 /nfs/dbraw/zinc/67/06/68/569670668.db2.gz PMYWDMCWKFLZCR-QFIPXVFZSA-N 0 0 486.410 4.416 50 10 biogenic JICARN COc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(Br)cc3Br)CC2)cc1 ZINC000071415964 569697194 /nfs/dbraw/zinc/69/71/94/569697194.db2.gz IQGLMAYLUIPBMB-AWEZNQCLSA-N 0 0 498.215 4.336 50 10 JICARN COc1ccc(N2CCN(C(=O)c3c(C)onc3-c3ccc(Br)cc3)CC2)cc1 ZINC000035536616 569702062 /nfs/dbraw/zinc/70/20/62/569702062.db2.gz CLLLROFFNNKDGE-UHFFFAOYSA-N 0 0 456.340 4.384 50 10 JICARN CN1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000035851744 569716606 /nfs/dbraw/zinc/71/66/06/569716606.db2.gz BWWMAGDHQYXYRU-NGXZDTIWSA-N 0 0 493.585 4.095 50 10 JICARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1F ZINC000035962109 569737493 /nfs/dbraw/zinc/73/74/93/569737493.db2.gz REWROKHUCGIICG-DEOSSOPVSA-N 0 0 496.970 4.284 50 10 JICARN CSc1nnc2c(n1)O[C@@H](c1cc(I)ccc1O)Nc1ccccc1-2 ZINC000096558569 569741044 /nfs/dbraw/zinc/74/10/44/569741044.db2.gz OCFJDBDDJHYJRJ-HNNXBMFYSA-N 0 0 464.288 4.074 50 10 JICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000100725704 569767907 /nfs/dbraw/zinc/76/79/07/569767907.db2.gz HHAJCZXADJCZIE-WOJGMQOQSA-N 0 0 476.286 4.399 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]23)cc1 ZINC000101111390 569783192 /nfs/dbraw/zinc/78/31/92/569783192.db2.gz AYCRGPQMKSJGAF-BDTNDASRSA-N 0 0 489.886 4.483 50 10 JICARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(OC)cc1)C(C)=O ZINC000037423060 569788871 /nfs/dbraw/zinc/78/88/71/569788871.db2.gz HFAWJUGXPDSBKJ-SFHVURJKSA-N 0 0 462.612 4.456 50 10 JICARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(Br)ccc4O)[C@H]3C2=O)cc1 ZINC000102861267 569824915 /nfs/dbraw/zinc/82/49/15/569824915.db2.gz DEPWPUMCHQMHRH-BHIFYINESA-N 0 0 495.329 4.214 50 10 JICARN COc1ccc(C(=O)c2coc3ccc([O-])c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c23)cc1 ZINC000225418290 569995880 /nfs/dbraw/zinc/99/58/80/569995880.db2.gz MRKJLCHNYSLWDS-MJGOQNOKSA-N 0 0 470.525 4.159 50 10 biogenic JICARN O=C(c1ccccc1)N1C(=O)/C(=C\c2ccc(I)cc2)SC1=S ZINC000408718261 570026033 /nfs/dbraw/zinc/02/60/33/570026033.db2.gz 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/nfs/dbraw/zinc/62/52/12/555625212.db2.gz OXFSQHFCHSMMJX-XJKKKVNGSA-N 0 0 498.586 4.272 50 10 JICARN CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214218 555647840 /nfs/dbraw/zinc/64/78/40/555647840.db2.gz DRUAWXLDXGXNPE-HXUWFJFHSA-N 0 0 456.340 4.037 50 10 JICARN CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010214493 555648126 /nfs/dbraw/zinc/64/81/26/555648126.db2.gz QOYKSTRBJPQFIK-HXUWFJFHSA-N 0 0 451.523 4.283 50 10 JICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOCCOc1ccccc1C ZINC000013940357 555650932 /nfs/dbraw/zinc/65/09/32/555650932.db2.gz DBNVANXKPFVYAR-RCCKNPSSSA-N 0 0 459.589 4.357 50 10 JICARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)c(C)n1-c1ccccc1C ZINC000020207114 555698362 /nfs/dbraw/zinc/69/83/62/555698362.db2.gz ZAVPRSJEZVHNDU-MHHBVAOCSA-N 0 0 483.619 4.050 50 10 JICARN Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000020208123 555700121 /nfs/dbraw/zinc/70/01/21/555700121.db2.gz 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BOIGPDFWYCGGET-FQEVSTJZSA-N 0 0 464.635 4.487 50 10 JICARN CCOC(=O)c1nc2sc3c(c2c(N2CCN(c4ccc(OC)cc4)CC2)n1)CCCC3 ZINC000010013098 555593560 /nfs/dbraw/zinc/59/35/60/555593560.db2.gz NVQMLXJOSNBNSI-UHFFFAOYSA-N 0 0 452.580 4.082 50 10 JICARN CC[C@H](C)c1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000013894266 555641881 /nfs/dbraw/zinc/64/18/81/555641881.db2.gz FRHUXRHJEZJJMY-AWEZNQCLSA-N 0 0 488.993 4.234 50 10 JICARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000013895973 555643204 /nfs/dbraw/zinc/64/32/04/555643204.db2.gz DNOWQJABYSQJIS-QNGOZBTKSA-N 0 0 459.589 4.309 50 10 JICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4)c(OC)c3)C2=N)S1 ZINC000013940016 555649930 /nfs/dbraw/zinc/64/99/30/555649930.db2.gz WSBHCPBYQASKEW-OQYABBNDSA-N 0 0 464.547 4.491 50 10 JICARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000010232960 555658262 /nfs/dbraw/zinc/65/82/62/555658262.db2.gz QTOVBWFKGOKASB-ODLFYWEKSA-N 0 0 455.992 4.381 50 10 JICARN CCOc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000020154691 555674462 /nfs/dbraw/zinc/67/44/62/555674462.db2.gz MYDASVFQTHWZBE-YHBINRDGSA-N 0 0 482.587 4.483 50 10 JICARN N=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(c3ccccc3F)=NN21 ZINC000020210742 555703366 /nfs/dbraw/zinc/70/33/66/555703366.db2.gz RGTKLKVZVSNWNR-HGPWHKJCSA-N 0 0 460.450 4.192 50 10 JICARN COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)c1 ZINC000020236798 555730500 /nfs/dbraw/zinc/73/05/00/555730500.db2.gz DNAJGLQFJNNEFC-LWCDXBROSA-N 0 0 453.882 4.257 50 10 JICARN C[C@@H](Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000011601568 555789608 /nfs/dbraw/zinc/78/96/08/555789608.db2.gz HWODJUREJODRIJ-CYBMUJFWSA-N 0 0 474.567 4.352 50 10 JICARN COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C)C2=O)cc(OC)c1OC ZINC000011612193 555789809 /nfs/dbraw/zinc/78/98/09/555789809.db2.gz JOHJPZQRSCHCKZ-CPNJWEJPSA-N 0 0 472.588 4.251 50 10 JICARN COc1ccc(-c2coc3c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([O-])cc(C)c3c2=O)cc1 ZINC000011865362 555839803 /nfs/dbraw/zinc/83/98/03/555839803.db2.gz YCCXSMJKAKHBLC-QUCCMNQESA-N 0 0 484.552 4.264 50 10 biogenic JICARN Cc1cccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000022665843 555941957 /nfs/dbraw/zinc/94/19/57/555941957.db2.gz KTLCGWFDTKPEFL-MUUNZHRXSA-N 0 0 490.623 4.259 50 10 JICARN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000012383807 555971857 /nfs/dbraw/zinc/97/18/57/555971857.db2.gz LIDBKHGKUNZCOW-JKEZHOIPSA-N 0 0 492.626 4.248 50 10 JICARN CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(c3ccc(OC)cc3)CC2)sc2c1CC[C@H](C)C2 ZINC000012547060 556023704 /nfs/dbraw/zinc/02/37/04/556023704.db2.gz WZNZMWPDVFBKPQ-ROUUACIJSA-N 0 0 485.650 4.207 50 10 JICARN Cc1ccc2c(c1)-n1c(-c3ccccc3C)c3c(c1[C@H](c1cccc(O)c1O)O2)n(C)c(=O)n(C)c3=O ZINC000015858868 556026983 /nfs/dbraw/zinc/02/69/83/556026983.db2.gz IMTHENGNONMJKF-MHZLTWQESA-N 0 0 495.535 4.205 50 10 JICARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000023383385 556050552 /nfs/dbraw/zinc/05/05/52/556050552.db2.gz PSOMTAJUCWKBSJ-UHFFFAOYSA-N 0 0 480.508 4.079 50 10 JICARN COc1ccc(-c2noc(CCC(=O)N(C)Cc3ccc(N4CCCCC4)cc3)n2)cc1OC ZINC000012563524 556058511 /nfs/dbraw/zinc/05/85/11/556058511.db2.gz JGVHSULZECBJAU-UHFFFAOYSA-N 0 0 464.566 4.335 50 10 JICARN COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000016901433 556173259 /nfs/dbraw/zinc/17/32/59/556173259.db2.gz HJTFPAUOAXRFKW-YVLHZVERSA-N 0 0 478.979 4.206 50 10 JICARN COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1OC ZINC000016914559 556178624 /nfs/dbraw/zinc/17/86/24/556178624.db2.gz QKRQAIKWCKUMPW-SANMLTNESA-N 0 0 488.632 4.063 50 10 JICARN COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000016914536 556178640 /nfs/dbraw/zinc/17/86/40/556178640.db2.gz MNXNTECENQQHDS-HHHXNRCGSA-N 0 0 476.596 4.194 50 10 JICARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccc(Cl)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953861 556184676 /nfs/dbraw/zinc/18/46/76/556184676.db2.gz JSZJFZNFAGKIDX-XMMPIXPASA-N 0 0 493.991 4.371 50 10 JICARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)C1 ZINC000017245447 556245957 /nfs/dbraw/zinc/24/59/57/556245957.db2.gz XUZIVQRVTHEWII-QGZVFWFLSA-N 0 0 488.565 4.135 50 10 JICARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCc2ccccc2)SC(=S)N1Cc1ccco1 ZINC000026965232 556267236 /nfs/dbraw/zinc/26/72/36/556267236.db2.gz HPEOTXJTXWJPCK-UYRXBGFRSA-N 0 0 474.567 4.301 50 10 JICARN CC1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000027016318 556268515 /nfs/dbraw/zinc/26/85/15/556268515.db2.gz JOKRYEUUDUMLGN-XDJHFCHBSA-N 0 0 468.648 4.465 50 10 JICARN O=C1C(=CNCc2ccc3c(c2)OCO3)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000017862665 556269386 /nfs/dbraw/zinc/26/93/86/556269386.db2.gz ACEMJMQSPQUFLM-JXAWBTAJSA-N 0 0 454.511 4.450 50 10 JICARN Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl ZINC000018179759 556299087 /nfs/dbraw/zinc/29/90/87/556299087.db2.gz BEFCVRBYNDHUKP-FSSWDIPSSA-N 0 0 489.886 4.483 50 10 JICARN Cc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2CSc2nnnn2-c2ccccc2)cc1 ZINC000018266452 556317618 /nfs/dbraw/zinc/31/76/18/556317618.db2.gz MUQWVZMKBMCDNX-CJLVFECKSA-N 0 0 467.558 4.462 50 10 JICARN Cc1noc(C)c1CSc1ncccc1C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000028318429 556331959 /nfs/dbraw/zinc/33/19/59/556331959.db2.gz FPPTZEMNSIYLEH-UHFFFAOYSA-N 0 0 452.580 4.088 50 10 JICARN COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3cc(C)on3)C2=O)cc1OC ZINC000032701772 556472337 /nfs/dbraw/zinc/47/23/37/556472337.db2.gz NQCLMWSXGKFENU-QGOAFFKASA-N 0 0 475.592 4.401 50 10 JICARN CCOC(=O)CCc1c(C)c2ccc([O-])c(C[NH2+]C3CCN(Cc4ccccc4)CC3)c2oc1=O ZINC000057151390 569594595 /nfs/dbraw/zinc/59/45/95/569594595.db2.gz LVFLVYFQLLMHLS-UHFFFAOYSA-N 0 0 478.589 4.057 50 10 JICARN COc1ccc(Cl)cc1-n1cccc1/C=C1\C(=N)N2N=C(C(F)(F)F)SC2=NC1=O ZINC000032964486 569603294 /nfs/dbraw/zinc/60/32/94/569603294.db2.gz IKPGWSWMGQOFCP-AKDZLLARSA-N 0 0 453.833 4.321 50 10 JICARN COc1ccc(N2CCN(S(=O)(=O)c3c(C)sc(C)c3-c3onc(C)c3C)CC2)cc1 ZINC000064845867 569638506 /nfs/dbraw/zinc/63/85/06/569638506.db2.gz FIQMCDALFDTDAX-UHFFFAOYSA-N 0 0 461.609 4.156 50 10 JICARN COc1cccc(Oc2nc(N3CCCC3)nc3c2CN(Cc2cccc(OC)c2O)CC3)c1 ZINC000034755826 569656264 /nfs/dbraw/zinc/65/62/64/569656264.db2.gz OHQJPFLRERXURZ-UHFFFAOYSA-N 0 0 462.550 4.150 50 10 JICARN COc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C(C)C)cc5)cc4c3=O)CC2)cc1 ZINC000067262354 569683015 /nfs/dbraw/zinc/68/30/15/569683015.db2.gz QBBHCLHBPQXDQK-UHFFFAOYSA-N 0 0 499.615 4.034 50 10 JICARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)CC(C)(C)C ZINC000035962107 569737494 /nfs/dbraw/zinc/73/74/94/569737494.db2.gz AGNXYGFPLYIMAO-QFIPXVFZSA-N 0 0 473.017 4.267 50 10 JICARN COc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000096569862 569741451 /nfs/dbraw/zinc/74/14/51/569741451.db2.gz ABNIHINOWXEOIG-PUYZJMEQSA-N 0 0 498.586 4.046 50 10 JICARN Cc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000100517622 569763332 /nfs/dbraw/zinc/76/33/32/569763332.db2.gz DBHABKRKOLNLSD-XPWALMASSA-N 0 0 485.923 4.339 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]12 ZINC000100676718 569766643 /nfs/dbraw/zinc/76/66/43/569766643.db2.gz WAKYVJKBABUFKL-BDTNDASRSA-N 0 0 489.886 4.170 50 10 JICARN CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000036653801 569779755 /nfs/dbraw/zinc/77/97/55/569779755.db2.gz ODDUOGPLKSBGCA-MHZLTWQESA-N 0 0 479.646 4.229 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]12 ZINC000101099926 569782709 /nfs/dbraw/zinc/78/27/09/569782709.db2.gz JFKDROWXZASWRF-HBMCJLEFSA-N 0 0 491.421 4.401 50 10 JICARN CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1 ZINC000101223840 569787449 /nfs/dbraw/zinc/78/74/49/569787449.db2.gz QQUUWHSWDJLMMK-SGNDLWITSA-N 0 0 465.505 4.253 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C ZINC000101484861 569799390 /nfs/dbraw/zinc/79/93/90/569799390.db2.gz JHSKSUWZQQVEGD-YTFSRNRJSA-N 0 0 469.468 4.138 50 10 JICARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000101490086 569799663 /nfs/dbraw/zinc/79/96/63/569799663.db2.gz ALMSDZAMBRECID-RCCKNPSSSA-N 0 0 463.471 4.169 50 10 JICARN CCc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000102650405 569815070 /nfs/dbraw/zinc/81/50/70/569815070.db2.gz KLJUGHVACAWNIN-YTFSRNRJSA-N 0 0 469.468 4.083 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]12 ZINC000103005041 569831568 /nfs/dbraw/zinc/83/15/68/569831568.db2.gz FEUIRKRPDBCGBB-YTFSRNRJSA-N 0 0 485.923 4.073 50 10 JICARN 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COc1ccc(N2CCN(C(=O)C3CCN(c4nc5c(cc(C)cc5C)s4)CC3)CC2)cc1 ZINC000009848235 555550265 /nfs/dbraw/zinc/55/02/65/555550265.db2.gz RUUXZPLNHXLLBM-UHFFFAOYSA-N 0 0 464.635 4.487 50 10 JICARN CCCCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000013751726 555609946 /nfs/dbraw/zinc/60/99/46/555609946.db2.gz WZLZPIDZFGQGHK-QIYXJHPLSA-N 0 0 494.642 4.150 50 10 JICARN COc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000013751907 555610001 /nfs/dbraw/zinc/61/00/01/555610001.db2.gz MYCOSCDLPLGARE-ZKZDLDBDSA-N 0 0 469.526 4.337 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013805010 555622865 /nfs/dbraw/zinc/62/28/65/555622865.db2.gz JKOBNXOZGUFQCX-UBFVSLLYSA-N 0 0 452.466 4.302 50 10 JICARN COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071420 555627849 /nfs/dbraw/zinc/62/78/49/555627849.db2.gz UQCGEOSXXJDKNG-PXDATVDWSA-N 0 0 460.486 4.438 50 10 JICARN CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214515 555648188 /nfs/dbraw/zinc/64/81/88/555648188.db2.gz WZXAAMJIDQHJOK-HXUWFJFHSA-N 0 0 451.523 4.201 50 10 JICARN CCCCCCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1 ZINC000013940084 555650265 /nfs/dbraw/zinc/65/02/65/555650265.db2.gz VQEPJAJEWUVJRR-UHFFFAOYSA-N 0 0 452.576 4.182 50 10 JICARN COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1OC ZINC000013940362 555650892 /nfs/dbraw/zinc/65/08/92/555650892.db2.gz RUTXHGLOERCIIN-FVZCPFMISA-N 0 0 494.573 4.437 50 10 JICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Cl)c3)C(=N)N12 ZINC000020114742 555652494 /nfs/dbraw/zinc/65/24/94/555652494.db2.gz SJOHJWLFHVFSOE-MKBIQDCJSA-N 0 0 460.924 4.482 50 10 JICARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C2=N)S1 ZINC000020208567 555700679 /nfs/dbraw/zinc/70/06/79/555700679.db2.gz ABPCYJOMACOXPA-NWECJKKASA-N 0 0 490.010 4.067 50 10 JICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(Br)cc1 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/nfs/dbraw/zinc/76/05/28/555760528.db2.gz AXZPGDFBCOMVOG-UQBPGWFLSA-N 0 0 495.645 4.456 50 10 JICARN N=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356324 555785663 /nfs/dbraw/zinc/78/56/63/555785663.db2.gz MHEDZLZRHSHTLY-WQCWKDQBSA-N 0 0 470.352 4.382 50 10 JICARN COc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)ccc1OCc1ccccc1F ZINC000020356268 555785776 /nfs/dbraw/zinc/78/57/76/555785776.db2.gz VUCHSFACMSEBPF-JPXJQDSKSA-N 0 0 479.537 4.086 50 10 JICARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3OC)SC2=S)cc1 ZINC000011582341 555788223 /nfs/dbraw/zinc/78/82/23/555788223.db2.gz FJRYFEYJEOSABJ-RGEXLXHISA-N 0 0 470.572 4.102 50 10 JICARN O=C1c2ccccc2C(=O)c2c3nc(-c4ccccc4)cc(N4CCOCC4)c3cc([N+](=O)[O-])c21 ZINC000012376945 555964684 /nfs/dbraw/zinc/96/46/84/555964684.db2.gz FQTXLKQNBSYANG-UHFFFAOYSA-N 0 0 465.465 4.422 50 10 JICARN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccs4)n3CC(N)=O)c2C)cc1 ZINC000012558066 556047151 /nfs/dbraw/zinc/04/71/51/556047151.db2.gz NDEXKHGGVMALEG-UHFFFAOYSA-N 0 0 495.630 4.273 50 10 JICARN CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1 ZINC000012562819 556057328 /nfs/dbraw/zinc/05/73/28/556057328.db2.gz QQUUWHSWDJLMMK-HJOGWXRNSA-N 0 0 465.505 4.253 50 10 JICARN COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cc(C)n(-c5ccccn5)c4C)C3=O)ccc2c1 ZINC000012563276 556058296 /nfs/dbraw/zinc/05/82/96/556058296.db2.gz BDTNLBHSCZJTOG-NDEPHWFRSA-N 0 0 482.540 4.301 50 10 JICARN COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)cc(I)c1OC ZINC000015930351 556070092 /nfs/dbraw/zinc/07/00/92/556070092.db2.gz QTLFNFZKKVUNMX-CXUHLZMHSA-N 0 0 462.287 4.423 50 10 JICARN Cc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)n1-c1cccc(C)c1 ZINC000012589796 556086345 /nfs/dbraw/zinc/08/63/45/556086345.db2.gz YZJMDQDTXKDKDC-DEOSSOPVSA-N 0 0 479.650 4.250 50 10 JICARN C[C@@H](OC(=O)c1cccc(Nc2ncccn2)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000024776224 556155014 /nfs/dbraw/zinc/15/50/14/556155014.db2.gz ZQWBLTZCQOETBO-MRXNPFEDSA-N 0 0 492.491 4.180 50 10 JICARN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000016914216 556177804 /nfs/dbraw/zinc/17/78/04/556177804.db2.gz YDKDRCLRDFXRKM-XMMPIXPASA-N 0 0 459.590 4.299 50 10 JICARN CN(C)c1ccc([C@H](CNC(=O)CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914051 556177861 /nfs/dbraw/zinc/17/78/61/556177861.db2.gz KMNOASXFBFLFKV-NDEPHWFRSA-N 0 0 456.634 4.365 50 10 JICARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 ZINC000016914759 556178943 /nfs/dbraw/zinc/17/89/43/556178943.db2.gz FEVSJROCGOJWCR-RUZDIDTESA-N 0 0 470.038 4.484 50 10 JICARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCc3ccccc32)cc1 ZINC000016914692 556179118 /nfs/dbraw/zinc/17/91/18/556179118.db2.gz GLMJKNNYDHEHON-HSZRJFAPSA-N 0 0 457.546 4.113 50 10 JICARN Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000017026505 556206026 /nfs/dbraw/zinc/20/60/26/556206026.db2.gz QEZNAERVSPCFGX-MHZLTWQESA-N 0 0 492.689 4.211 50 10 JICARN Cc1cc(C(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(C)n1-c1ccc(C)cc1 ZINC000013059003 556254612 /nfs/dbraw/zinc/25/46/12/556254612.db2.gz OFWJFMVTHCWVSY-UHFFFAOYSA-N 0 0 475.570 4.468 50 10 JICARN C[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)C1 ZINC000026531780 556255746 /nfs/dbraw/zinc/25/57/46/556255746.db2.gz MCKWWAQNADCFEH-CDXGLEHBSA-N 0 0 468.648 4.321 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@H]12 ZINC000018202911 556309260 /nfs/dbraw/zinc/30/92/60/556309260.db2.gz UNACIENFPFBHIE-HKBOAZHASA-N 0 0 475.859 4.174 50 10 JICARN CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3F)c2C)c(=O)c2ccc(C)nc21 ZINC000008687571 562953511 /nfs/dbraw/zinc/95/35/11/562953511.db2.gz YJDSSFCFALDDOD-UHFFFAOYSA-N 0 0 461.493 4.311 50 10 JICARN COc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000054360694 569590198 /nfs/dbraw/zinc/59/01/98/569590198.db2.gz HLEALHVANBIWGQ-MNAFEPAFSA-N 0 0 465.600 4.125 50 10 JICARN COc1ccc(C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000057015862 569593982 /nfs/dbraw/zinc/59/39/82/569593982.db2.gz QGDJDJHPIKVYOH-CLOONOSVSA-N 0 0 465.619 4.447 50 10 JICARN CCN(CC)c1ccc([C@H]2S[C@@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000008715906 569596564 /nfs/dbraw/zinc/59/65/64/569596564.db2.gz NXYVPYBXICCTGJ-AVRWGWEMSA-N 0 0 450.608 4.498 50 10 JICARN CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000008719792 569597710 /nfs/dbraw/zinc/59/77/10/569597710.db2.gz MCOHTCUFTVQPIV-SFTDATJTSA-N 0 0 479.602 4.120 50 10 JICARN N=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000032964358 569603200 /nfs/dbraw/zinc/60/32/00/569603200.db2.gz PMSCNYCLLVNPSM-CDLNYGKDSA-N 0 0 462.516 4.309 50 10 JICARN Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000033330142 569624225 /nfs/dbraw/zinc/62/42/25/569624225.db2.gz HLGSLIIJRJRFQB-LTGZKZEYSA-N 0 0 490.654 4.437 50 10 JICARN CCc1cccc(NC(=O)CSc2cc(N3CCN(c4ccc(OC)cc4)CC3)ncn2)c1 ZINC000065133696 569667972 /nfs/dbraw/zinc/66/79/72/569667972.db2.gz YNFTZVWSOOURGZ-UHFFFAOYSA-N 0 0 463.607 4.105 50 10 JICARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)C2=N)S1 ZINC000034890265 569669276 /nfs/dbraw/zinc/66/92/76/569669276.db2.gz PXPYAKKCWOJDSS-KFGVSYDZSA-N 0 0 468.560 4.182 50 10 JICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065298038 569670742 /nfs/dbraw/zinc/67/07/42/569670742.db2.gz VYOBYLQTSCFVMZ-IBGZPJMESA-N 0 0 471.941 4.247 50 10 biogenic JICARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(C)cc1)C(=O)c1ccccc1Cl ZINC000035960315 569736240 /nfs/dbraw/zinc/73/62/40/569736240.db2.gz FZXVAEOHKNVENE-VWLOTQADSA-N 0 0 493.007 4.453 50 10 JICARN CCN(CC)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c(OS(=O)(=O)CC)c1 ZINC000036009031 569747958 /nfs/dbraw/zinc/74/79/58/569747958.db2.gz SMEBGALJEWAAAT-OAQYLSRUSA-N 0 0 492.613 4.222 50 10 JICARN 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/nfs/dbraw/zinc/04/64/36/556046436.db2.gz DXKGUONHZRQFNM-SFHVURJKSA-N 0 0 462.594 4.047 50 10 JICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(F)c(F)c2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914254 556178375 /nfs/dbraw/zinc/17/83/75/556178375.db2.gz MPQWGOGIOYQTOG-AREMUKBSSA-N 0 0 482.550 4.463 50 10 JICARN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914622 556179026 /nfs/dbraw/zinc/17/90/26/556179026.db2.gz OFENACYUBRMUIX-SANMLTNESA-N 0 0 464.560 4.324 50 10 JICARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(Cl)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953859 556184780 /nfs/dbraw/zinc/18/47/80/556184780.db2.gz JSZJFZNFAGKIDX-DEOSSOPVSA-N 0 0 493.991 4.371 50 10 JICARN Cc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)ccc1F ZINC000017011166 556200773 /nfs/dbraw/zinc/20/07/73/556200773.db2.gz ONHOSZURUOXCIW-AREMUKBSSA-N 0 0 467.610 4.278 50 10 JICARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000017050904 556211995 /nfs/dbraw/zinc/21/19/95/556211995.db2.gz 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Cc1cccc(Oc2cc(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)ncn2)c1C ZINC000033312042 569622869 /nfs/dbraw/zinc/62/28/69/569622869.db2.gz DBZNBLGENAFPJH-UHFFFAOYSA-N 0 0 459.594 4.485 50 10 JICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298255 569670657 /nfs/dbraw/zinc/67/06/57/569670657.db2.gz GDONARAWVVIXRR-JOCHJYFZSA-N 0 0 467.566 4.272 50 10 biogenic JICARN COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298105 569670696 /nfs/dbraw/zinc/67/06/96/569670696.db2.gz ZSCDJEDORYNZBM-NRFANRHFSA-N 0 0 472.383 4.026 50 10 biogenic JICARN CSc1ccc(Cl)c(C(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 ZINC000098002889 569749526 /nfs/dbraw/zinc/74/95/26/569749526.db2.gz ILHYANAOOMBRNK-NVMNQCDNSA-N 0 0 493.031 4.422 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]23)cc1 ZINC000100367039 569758244 /nfs/dbraw/zinc/75/82/44/569758244.db2.gz AYCRGPQMKSJGAF-FKBYEOEOSA-N 0 0 489.886 4.483 50 10 JICARN CCOc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 ZINC000100619199 569765650 /nfs/dbraw/zinc/76/56/50/569765650.db2.gz PLYVGHICJASGJY-TZRRMPRUSA-N 0 0 481.504 4.089 50 10 JICARN Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000100693260 569766969 /nfs/dbraw/zinc/76/69/69/569766969.db2.gz AZSHHBLCGCEXSC-FKBYEOEOSA-N 0 0 471.896 4.344 50 10 JICARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100723738 569767990 /nfs/dbraw/zinc/76/79/90/569767990.db2.gz IORQHUCVSKRCCL-CCDWMCETSA-N 0 0 457.530 4.121 50 10 JICARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101113820 569783300 /nfs/dbraw/zinc/78/33/00/569783300.db2.gz ASIWZTUQSVPCFO-RBZQAINGSA-N 0 0 481.504 4.089 50 10 JICARN Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000101156900 569784840 /nfs/dbraw/zinc/78/48/40/569784840.db2.gz LREQVFFFDSVOBC-BDTNDASRSA-N 0 0 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CCOC(=O)C(N=Nc1ccc(C)cc1)(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1 ZINC000254825933 570106246 /nfs/dbraw/zinc/10/62/46/570106246.db2.gz ADPHJKAUYHUFTI-UHFFFAOYSA-N 0 0 452.916 4.029 50 10 JICARN CCN(CC)P(=NN=NC1=NS(=O)(=O)c2ccccc21)(N(CC)CC)N(CC)CC ZINC000263621587 570173759 /nfs/dbraw/zinc/17/37/59/570173759.db2.gz LLWWKZOSAQTNJB-UHFFFAOYSA-N 0 0 455.569 4.474 50 10 JICARN COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000000977357 193995615 /nfs/dbraw/zinc/99/56/15/193995615.db2.gz NYDOHPUVDMRXQN-UHFFFAOYSA-N 0 0 460.438 4.185 50 10 JICARN O=C(CCN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)Nc1nccs1 ZINC000001011316 194002818 /nfs/dbraw/zinc/00/28/18/194002818.db2.gz BNKDTXYGOOEWJM-FMIVXFBMSA-N 0 0 454.396 4.136 50 10 JICARN COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)ccc1O ZINC000001196213 194067371 /nfs/dbraw/zinc/06/73/71/194067371.db2.gz JTNLDPOCXWILIV-CHHVJCJISA-N 0 0 455.344 4.254 50 10 JICARN CN(c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O)C1CCCCC1 ZINC000001467555 194124825 /nfs/dbraw/zinc/12/48/25/194124825.db2.gz UDDYGUILCDCYEE-RGEXLXHISA-N 0 0 480.615 4.458 50 10 JICARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1nc2ccccc2s1 ZINC000001767911 194135344 /nfs/dbraw/zinc/13/53/44/194135344.db2.gz FARPJYUVSMIAAQ-YVLHZVERSA-N 0 0 469.569 4.255 50 10 JICARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001812423 194144990 /nfs/dbraw/zinc/14/49/90/194144990.db2.gz PWGNUGANIAQTCB-HNENSFHCSA-N 0 0 471.991 4.307 50 10 JICARN CC[C@H](C)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3C)C2=O)SC1=S ZINC000002701122 194164043 /nfs/dbraw/zinc/16/40/43/194164043.db2.gz ZFLLTGOYIXJURR-ANNUQZOISA-N 0 0 465.600 4.350 50 10 JICARN CCNc1nc2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2c(NCC)n1 ZINC000003222824 194243255 /nfs/dbraw/zinc/24/32/55/194243255.db2.gz OQFKRJSZXCLMSF-LJQANCHMSA-N 0 0 476.610 4.472 50 10 JICARN CCNc1nc2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3OC)c3ccccc3)n2c(NCC)n1 ZINC000003277276 194260400 /nfs/dbraw/zinc/26/04/00/194260400.db2.gz 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468.465 4.106 50 10 JICARN Cc1cc(C(=O)COC(=O)c2ccc([S@](C)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009868402 195005083 /nfs/dbraw/zinc/00/50/83/195005083.db2.gz NCNKGTBBFRICQA-JGCGQSQUSA-N 0 0 461.486 4.473 50 10 JICARN Cc1cc(C(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)c(C)n1-c1ccccc1 ZINC000012733463 195099534 /nfs/dbraw/zinc/09/95/34/195099534.db2.gz BEHLKORPTYKUBX-UHFFFAOYSA-N 0 0 486.601 4.167 50 10 JICARN Cc1oc2c(ccc([O-])c2C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)c1-c1ccccc1 ZINC000020763690 195219485 /nfs/dbraw/zinc/21/94/85/195219485.db2.gz XODZJXAEIMMSOE-QUCCMNQESA-N 0 0 454.526 4.255 50 10 biogenic JICARN O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4O)CC3)c2C(=O)N1Cc1ccccc1F ZINC000059314293 195397482 /nfs/dbraw/zinc/39/74/82/195397482.db2.gz VALRPWALTUFKDO-UHFFFAOYSA-N 0 0 479.939 4.303 50 10 JICARN CCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O ZINC000016805813 520187837 /nfs/dbraw/zinc/18/78/37/520187837.db2.gz UTBPSPAIKHECJY-UNOMPAQXSA-N 0 0 480.615 4.235 50 10 JICARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026458715 520554603 /nfs/dbraw/zinc/55/46/03/520554603.db2.gz SHKUEBLCGJTJTK-COQDENBGSA-N 0 0 470.664 4.487 50 10 JICARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(=O)c1ccco1 ZINC000016247268 520635053 /nfs/dbraw/zinc/63/50/53/520635053.db2.gz BHQPVAJQBASKOA-JYRVWZFOSA-N 0 0 454.323 4.149 50 10 JICARN CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(OC)cc4)CC3)=NC2=O)cc1OCC ZINC000012412108 520850592 /nfs/dbraw/zinc/85/05/92/520850592.db2.gz YYZCUQMHCCHYRA-HAVVHWLPSA-N 0 0 467.591 4.285 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)Cc2coc3ccc(C)cc23)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008611978 520889480 /nfs/dbraw/zinc/88/94/80/520889480.db2.gz RITCDIHVWMXFCY-HSZRJFAPSA-N 0 0 468.619 4.346 50 10 JICARN CCOc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N([C@H](C)CC)C3=O)C2=O)cc1 ZINC000016730076 521060397 /nfs/dbraw/zinc/06/03/97/521060397.db2.gz MBTGWVFEIUQNLS-JUUUUTHISA-N 0 0 495.626 4.441 50 10 JICARN CCc1ccccc1NC(=O)CSc1nccc(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000033309911 521879056 /nfs/dbraw/zinc/87/90/56/521879056.db2.gz ZLJMHYUSEZZXGQ-UHFFFAOYSA-N 0 0 463.607 4.105 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc(OC)c1OCCOc1ccccc1 ZINC000020154797 521943196 /nfs/dbraw/zinc/94/31/96/521943196.db2.gz FJDWEUUGQIFMNX-RSRMSENYSA-N 0 0 498.586 4.101 50 10 JICARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000016736611 522102840 /nfs/dbraw/zinc/10/28/40/522102840.db2.gz SXJKDJHGTMPPLN-UWCCDQBKSA-N 0 0 456.637 4.239 50 10 JICARN CN(C)c1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c2ccccn2)cc1 ZINC000028289147 522163044 /nfs/dbraw/zinc/16/30/44/522163044.db2.gz XBNWAFBXSWCIGF-UHFFFAOYSA-N 0 0 456.502 4.421 50 10 JICARN CN(C)c1ccc(CN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021858318 522175817 /nfs/dbraw/zinc/17/58/17/522175817.db2.gz WZAALGCVVAXGHZ-LJAQVGFWSA-N 0 0 466.585 4.438 50 10 JICARN CN(C)c1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021858322 522177429 /nfs/dbraw/zinc/17/74/29/522177429.db2.gz WZAALGCVVAXGHZ-GDLZYMKVSA-N 0 0 466.585 4.438 50 10 JICARN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nccn4nc(-c5ccc(F)cc5)cc34)C2)cc1 ZINC000064958753 522200271 /nfs/dbraw/zinc/20/02/71/522200271.db2.gz VYVONJOAWVNDEA-OAQYLSRUSA-N 0 0 472.568 4.134 50 10 JICARN COc1cc(OC)c(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1Br ZINC000009295929 522786936 /nfs/dbraw/zinc/78/69/36/522786936.db2.gz FXGKQSSBAHMLFV-APSNUPSMSA-N 0 0 451.367 4.263 50 10 JICARN COC(=O)C1=CN(c2ccc(OC)c(Cl)c2)c2cc(Br)ccc2S1(=O)=O ZINC000064979282 522900003 /nfs/dbraw/zinc/90/00/03/522900003.db2.gz MUVXVVKLYOGHTD-UHFFFAOYSA-N 0 0 458.717 4.051 50 10 JICARN COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C(C(=O)OC)=C1C ZINC000008660960 523788072 /nfs/dbraw/zinc/78/80/72/523788072.db2.gz OMIKFRVBDWAANC-MOSHPQCFSA-N 0 0 473.367 4.176 50 10 JICARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026503332 523944201 /nfs/dbraw/zinc/94/42/01/523944201.db2.gz ZKWVRPLNDMPCOC-MRXYOOKOSA-N 0 0 470.664 4.485 50 10 JICARN COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298221 524175807 /nfs/dbraw/zinc/17/58/07/524175807.db2.gz WQYYOTPAIBYHBP-HXUWFJFHSA-N 0 0 472.383 4.026 50 10 biogenic JICARN COc1cccc([C@H]2Nc3ccccc3-n3c(-c4cccc(C)c4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000021659053 524187474 /nfs/dbraw/zinc/18/74/74/524187474.db2.gz FRZOICPWIMOTMD-HSZRJFAPSA-N 0 0 494.551 4.232 50 10 JICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000046145276 524216455 /nfs/dbraw/zinc/21/64/55/524216455.db2.gz ZWXQXFFGIOAFLT-UHFFFAOYSA-N 0 0 472.010 4.331 50 10 JICARN COc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1OC ZINC000049003908 524401842 /nfs/dbraw/zinc/40/18/42/524401842.db2.gz POSHOPGIPXKXOC-UHFFFAOYSA-N 0 0 462.955 4.137 50 10 JICARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4c(C)cc(C)cc4C)ncn3)CC2)cc1 ZINC000049006787 524436725 /nfs/dbraw/zinc/43/67/25/524436725.db2.gz CQHHKORRSZJCGF-UHFFFAOYSA-N 0 0 477.634 4.468 50 10 JICARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4c(C)cccc4C)n3)CC2)cc1 ZINC000033309916 524436934 /nfs/dbraw/zinc/43/69/34/524436934.db2.gz CICUEJRVWJKSMW-UHFFFAOYSA-N 0 0 463.607 4.159 50 10 JICARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)C1 ZINC000026531775 525214453 /nfs/dbraw/zinc/21/44/53/525214453.db2.gz MCKWWAQNADCFEH-OJTJRJJXSA-N 0 0 468.648 4.321 50 10 JICARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCCCC3)nc12 ZINC000033381654 525454614 /nfs/dbraw/zinc/45/46/14/525454614.db2.gz CSZUZWAOFUBTNU-HEHNFIMWSA-N 0 0 490.654 4.437 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NCCCOC(C)C)nc12 ZINC000002247334 525455189 /nfs/dbraw/zinc/45/51/89/525455189.db2.gz ZQQYUJCIRNAMOJ-RGEXLXHISA-N 0 0 486.663 4.374 50 10 JICARN Cc1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000033457972 526086866 /nfs/dbraw/zinc/08/68/66/526086866.db2.gz SETHMFTWFRAPAW-HZHRSRAPSA-N 0 0 490.585 4.191 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000008646988 526204191 /nfs/dbraw/zinc/20/41/91/526204191.db2.gz PSTKRLLIDUODCF-RUZDIDTESA-N 0 0 478.480 4.100 50 10 JICARN O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000033352806 526939578 /nfs/dbraw/zinc/93/95/78/526939578.db2.gz NQZKHTUEPCHBHG-WPBJZHHJSA-N 0 0 473.519 4.354 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000004119540 527128480 /nfs/dbraw/zinc/12/84/80/527128480.db2.gz CCISHBRGIHSAAJ-HKBOAZHASA-N 0 0 475.859 4.174 50 10 JICARN O=C(/C=C\c1cccc(Br)c1)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000033470512 527656724 /nfs/dbraw/zinc/65/67/24/527656724.db2.gz DZNKWHAMVSLLDI-FLIBITNWSA-N 0 0 490.309 4.420 50 10 JICARN COCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002204196 554092177 /nfs/dbraw/zinc/09/21/77/554092177.db2.gz FEXVZAQTCKSFSD-ATVHPVEESA-N 0 0 469.613 4.002 50 10 JICARN COc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000002390562 554179346 /nfs/dbraw/zinc/17/93/46/554179346.db2.gz WDSTURRFGCDLQT-JAIQZWGSSA-N 0 0 494.642 4.481 50 10 JICARN Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000002399556 554185026 /nfs/dbraw/zinc/18/50/26/554185026.db2.gz WRNCUOJQBPOYML-NFBKMPQASA-N 0 0 472.651 4.168 50 10 JICARN Cc1cc(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(F)cc1 ZINC000002647584 554264772 /nfs/dbraw/zinc/26/47/72/554264772.db2.gz ZRUCNPRKEWTYBA-DEOSSOPVSA-N 0 0 498.576 4.121 50 10 JICARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)CCC(=O)c3ccc4c(c3)OCCO4)c2C)cc1 ZINC000002661121 554274487 /nfs/dbraw/zinc/27/44/87/554274487.db2.gz BHBZSQHSDJYUOY-UHFFFAOYSA-N 0 0 477.513 4.263 50 10 JICARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(c2ccccc2)CC1 ZINC000006457374 554541750 /nfs/dbraw/zinc/54/17/50/554541750.db2.gz ATEOONBJGLDOOF-KNTRCKAVSA-N 0 0 457.646 4.078 50 10 JICARN CCC(=O)N1c2cc(OC)ccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C ZINC000006461868 554542689 /nfs/dbraw/zinc/54/26/89/554542689.db2.gz WFCZHHVTNKFDFN-UHFFFAOYSA-N 0 0 493.628 4.307 50 10 JICARN CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000008411424 554577505 /nfs/dbraw/zinc/57/75/05/554577505.db2.gz LFGFDJQUGSNCMM-OLKKAHHKSA-N 0 0 454.895 4.207 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000008779724 554677078 /nfs/dbraw/zinc/67/70/78/554677078.db2.gz REMJGFAWXSIXPU-XMMPIXPASA-N 0 0 472.520 4.369 50 10 JICARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2NCCCn2ccnc2)SC1=S ZINC000008858060 554754806 /nfs/dbraw/zinc/75/48/06/554754806.db2.gz ZJNWUYBXRDZEPZ-CYVLTUHYSA-N 0 0 496.662 4.093 50 10 JICARN COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NCCSCc2[nH]cnc2C)cc1 ZINC000008992836 554853317 /nfs/dbraw/zinc/85/33/17/554853317.db2.gz YWODDDAXXAHJAM-MOHJPFBDSA-N 0 0 491.617 4.283 50 10 JICARN 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10 JICARN CC(NCCc1ccccn1)=C1C(=O)N(c2ccc(Br)cc2Br)N=C1C ZINC000100043250 569751825 /nfs/dbraw/zinc/75/18/25/569751825.db2.gz JNZZVSLTDZYWAY-PDGQHHTCSA-N 0 0 478.188 4.435 50 10 JICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 ZINC000100148131 569753849 /nfs/dbraw/zinc/75/38/49/569753849.db2.gz WMKRZUHPBYVTIQ-XDHOZWIPSA-N 0 0 486.347 4.163 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000100517578 569763379 /nfs/dbraw/zinc/76/33/79/569763379.db2.gz FIXHWEQSHJQUDC-BHIFYINESA-N 0 0 471.896 4.031 50 10 JICARN Cc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101080384 569781789 /nfs/dbraw/zinc/78/17/89/569781789.db2.gz BWZMTHWUDFZJQE-YTFSRNRJSA-N 0 0 485.923 4.339 50 10 JICARN CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)CC(C)(C)C)c(OS(C)(=O)=O)c1 ZINC000037421886 569788613 /nfs/dbraw/zinc/78/86/13/569788613.db2.gz BBPSUTCDDXVSGI-UHFFFAOYSA-N 0 0 450.601 4.429 50 10 JICARN CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3O)[C@H]2C1=O ZINC000101688516 569802857 /nfs/dbraw/zinc/80/28/57/569802857.db2.gz XAOGRWMRVCSFFX-FGTMMUONSA-N 0 0 465.731 4.063 50 10 JICARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000039729170 569811136 /nfs/dbraw/zinc/81/11/36/569811136.db2.gz ZQGVGGRIHXDETR-PBEQFFAXSA-N 0 0 494.642 4.495 50 10 JICARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCC4CC4)[C@@H]3C2)cc1 ZINC000104915797 569846952 /nfs/dbraw/zinc/84/69/52/569846952.db2.gz PBYCTIGDVTWNFS-GGAORHGYSA-N 0 0 459.512 4.108 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccccc1Br ZINC000136602404 569864687 /nfs/dbraw/zinc/86/46/87/569864687.db2.gz MSXMJNKCPKGJFQ-PWRODBHTSA-N 0 0 465.303 4.206 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000137800161 569865306 /nfs/dbraw/zinc/86/53/06/569865306.db2.gz HXJXFNLBXYUKAK-PWRODBHTSA-N 0 0 465.849 4.005 50 10 JICARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c1O ZINC000143588434 569867621 /nfs/dbraw/zinc/86/76/21/569867621.db2.gz ABBJGWSFAACZDO-QZNHQXDQSA-N 0 0 464.905 4.414 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000169617446 569868300 /nfs/dbraw/zinc/86/83/00/569868300.db2.gz DWVIMUKLUCBMSU-HBMCJLEFSA-N 0 0 457.869 4.035 50 10 JICARN COC(=O)c1ccc(NC(=O)Cn2c3ccccc3c3c2[C@H]2N(C)c4ccccc4C(=O)N2CC3)cc1 ZINC000253405426 570097049 /nfs/dbraw/zinc/09/70/49/570097049.db2.gz IGYKZTZTIODONW-MHZLTWQESA-N 0 0 494.551 4.214 50 10 JICARN COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253409591 570097603 /nfs/dbraw/zinc/09/76/03/570097603.db2.gz MBSXESRBIAHAPG-FQEVSTJZSA-N 0 0 489.524 4.471 50 10 JICARN CCOc1cc(Br)c(Br)c(/C=C2/SC(=S)N(C)C2=O)c1O ZINC000000975340 193994659 /nfs/dbraw/zinc/99/46/59/193994659.db2.gz DQKURDHGRSLBEU-RUDMXATFSA-N 0 0 453.177 4.147 50 10 JICARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N([C@H](C)C(=O)OCC)C3=O)c2C)cc1 ZINC000000980983 193996618 /nfs/dbraw/zinc/99/66/18/193996618.db2.gz DXGNJLWBARGBEA-FPXKJXHESA-N 0 0 470.547 4.259 50 10 JICARN COC(=O)c1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000001128733 194037867 /nfs/dbraw/zinc/03/78/67/194037867.db2.gz PBWCTVDYCHNUCJ-GUYCJALGSA-N 0 0 455.580 4.447 50 10 JICARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000001191504 194065924 /nfs/dbraw/zinc/06/59/24/194065924.db2.gz OFQDKTYPOLAGTH-UHFFFAOYSA-N 0 0 486.174 4.249 50 10 JICARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 ZINC000001237683 194078104 /nfs/dbraw/zinc/07/81/04/194078104.db2.gz XOSOQFHPLKPAPZ-AQTBWJFISA-N 0 0 458.536 4.232 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000001243027 194078956 /nfs/dbraw/zinc/07/89/56/194078956.db2.gz MVAUEOTUEDXOHI-NFBGKYEXSA-N 0 0 484.647 4.128 50 10 JICARN COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000001217209 194073230 /nfs/dbraw/zinc/07/32/30/194073230.db2.gz MAQFWQGXKOTNMZ-CAOOACKPSA-N 0 0 496.969 4.345 50 10 JICARN CCOC(=O)Cc1csc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)n1 ZINC000003425257 194319849 /nfs/dbraw/zinc/31/98/49/194319849.db2.gz CGYQQKKMYPDRRG-UHFFFAOYSA-N 0 0 472.588 4.402 50 10 JICARN COc1ccc(-n2c(C)cc(C(=O)CSc3nn4c(nnc(C(C)(C)C)c4=O)s3)c2C)cc1 ZINC000003448567 194328165 /nfs/dbraw/zinc/32/81/65/194328165.db2.gz JOOXXDORGNBPPM-UHFFFAOYSA-N 0 0 483.619 4.235 50 10 JICARN COC(=O)[C@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009161408 194576727 /nfs/dbraw/zinc/57/67/27/194576727.db2.gz UNRWXJOPXCZARZ-TZRRMPRUSA-N 0 0 453.469 4.432 50 10 JICARN O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000009593343 194791336 /nfs/dbraw/zinc/79/13/36/194791336.db2.gz IHJFJMUQCKWFII-UHFFFAOYSA-N 0 0 477.297 4.423 50 10 JICARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)CC2)cc1 ZINC000009950744 195033212 /nfs/dbraw/zinc/03/32/12/195033212.db2.gz WCZPPAJQMFCEFO-UHFFFAOYSA-N 0 0 489.601 4.036 50 10 JICARN Cc1ccccc1-c1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)n1C ZINC000012633583 195065666 /nfs/dbraw/zinc/06/56/66/195065666.db2.gz BHUBQOMQSYGPOD-JOCHJYFZSA-N 0 0 479.650 4.156 50 10 JICARN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2=O)cc1 ZINC000020763263 195219187 /nfs/dbraw/zinc/21/91/87/195219187.db2.gz NRCKMRJQPMCRBH-QUCCMNQESA-N 0 0 484.552 4.264 50 10 biogenic JICARN COc1ccc(N2CCN(c3ccc(-c4noc(-c5ccccn5)n4)cc3[N+](=O)[O-])CC2)cc1 ZINC000020894457 195238658 /nfs/dbraw/zinc/23/86/58/195238658.db2.gz WRSKMVGGXRRBSF-UHFFFAOYSA-N 0 0 458.478 4.042 50 10 JICARN CCOCCCNc1cc(N2CCN(C(=O)OCC)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857859 195232285 /nfs/dbraw/zinc/23/22/85/195232285.db2.gz DYGZKEAHXWXIIS-UHFFFAOYSA-N 0 0 478.549 4.156 50 10 JICARN CC(=O)Nc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000016808035 519720678 /nfs/dbraw/zinc/72/06/78/519720678.db2.gz KZOLEDPZTYBDOI-NXVVXOECSA-N 0 0 474.361 4.136 50 10 JICARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C2=N)S1 ZINC000033417081 519849665 /nfs/dbraw/zinc/84/96/65/519849665.db2.gz MDEWYMJWQAAVEL-JKGLIZDUSA-N 0 0 480.546 4.191 50 10 JICARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C2=N)S1 ZINC000033332253 519894812 /nfs/dbraw/zinc/89/48/12/519894812.db2.gz MTUNPKOWXXLYIP-PDBBVDDMSA-N 0 0 478.530 4.422 50 10 JICARN CCCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2cc(Br)ccc21 ZINC000016731375 520556150 /nfs/dbraw/zinc/55/61/50/520556150.db2.gz DVXNOHDNNSIFOT-WPCFGXOUSA-N 0 0 481.437 4.346 50 10 JICARN CCOc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(N5CCCCC5)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020356598 520809258 /nfs/dbraw/zinc/80/92/58/520809258.db2.gz IKFDBHPIZQCJIE-CYPXAJCBSA-N 0 0 494.533 4.316 50 10 JICARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4C(SCC)=NSC4=NC3=O)o2)cc1 ZINC000020114679 521459656 /nfs/dbraw/zinc/45/96/56/521459656.db2.gz PIVJPFKQSODQCL-OTLVRQKTSA-N 0 0 454.533 4.453 50 10 JICARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000027570076 521488802 /nfs/dbraw/zinc/48/88/02/521488802.db2.gz KRSFVVKKNMQOKR-HKWRFOASSA-N 0 0 473.451 4.048 50 10 JICARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1 ZINC000008714579 521493425 /nfs/dbraw/zinc/49/34/25/521493425.db2.gz XOSOQFHPLKPAPZ-QGOAFFKASA-N 0 0 458.536 4.232 50 10 JICARN CCN1C(=O)C(=Cc2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)NC1=S ZINC000009295983 521511632 /nfs/dbraw/zinc/51/16/32/521511632.db2.gz SUIZDMHNXHAKPD-SXGWCWSVSA-N 0 0 492.351 4.022 50 10 JICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4OC)cc3)C(=N)N12 ZINC000020154842 521695301 /nfs/dbraw/zinc/69/53/01/521695301.db2.gz UDGSBROQZDPONF-GETDDEKSSA-N 0 0 482.587 4.483 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc(Cl)c1OC(=O)c1ccco1 ZINC000020114649 521942596 /nfs/dbraw/zinc/94/25/96/521942596.db2.gz FYCPMSHPWOEFOB-QNBSHATCSA-N 0 0 476.923 4.100 50 10 JICARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000008453040 521944126 /nfs/dbraw/zinc/94/41/26/521944126.db2.gz PVUDYSUQKRFLLA-LCQIMXFNSA-N 0 0 464.547 4.428 50 10 JICARN COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 ZINC000012402622 522871266 /nfs/dbraw/zinc/87/12/66/522871266.db2.gz NGNQOFFUNFOWPO-MFOYZWKCSA-N 0 0 488.334 4.352 50 10 JICARN CCc1cc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(C)nn2-c1ccc(C)cc1 ZINC000046017003 523840618 /nfs/dbraw/zinc/84/06/18/523840618.db2.gz WIHANDZZIHFNGR-UHFFFAOYSA-N 0 0 499.615 4.336 50 10 JICARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nccnc4Oc4ccc(C)cc4)C3)CC2)cc1 ZINC000033168982 524416737 /nfs/dbraw/zinc/41/67/37/524416737.db2.gz XYVSEJDOFMBIOM-QFIPXVFZSA-N 0 0 487.604 4.151 50 10 JICARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4nccnc4Oc4ccc(C)cc4)C3)CC2)cc1 ZINC000033168981 524417683 /nfs/dbraw/zinc/41/76/83/524417683.db2.gz XYVSEJDOFMBIOM-JOCHJYFZSA-N 0 0 487.604 4.151 50 10 JICARN COc1ccc(N2CCN(c3c4c(nc5nc(Cc6ccc(Cl)cc6)nn53)CCC4)CC2)cc1 ZINC000046022902 524434351 /nfs/dbraw/zinc/43/43/51/524434351.db2.gz UQYVUHDJIXSPDQ-UHFFFAOYSA-N 0 0 474.996 4.192 50 10 JICARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4cc(C)ccc4C)ncn3)CC2)cc1 ZINC000049006795 524435819 /nfs/dbraw/zinc/43/58/19/524435819.db2.gz QDJPCXBEEOJWFD-UHFFFAOYSA-N 0 0 463.607 4.159 50 10 JICARN COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(C)=NN(c5ccccc5)C4=O)[C@H]3C2)cc1 ZINC000036056315 524441518 /nfs/dbraw/zinc/44/15/18/524441518.db2.gz ZAOVBBKSHQSSEA-IXCJQBJRSA-N 0 0 452.558 4.356 50 10 JICARN COc1ccc(O)c([C@H]2Nc3ccccc3-n3c(-c4ccccc4C)c4c(c32)n(C)c(=O)n(C)c4=O)c1 ZINC000021659086 524776745 /nfs/dbraw/zinc/77/67/45/524776745.db2.gz CHZGGCLWVYVGFQ-XMMPIXPASA-N 0 0 494.551 4.232 50 10 JICARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCOCC4)cc3C)C2=O)c(C)c1 ZINC000033286879 525050624 /nfs/dbraw/zinc/05/06/24/525050624.db2.gz ADFYRXFGCFOGQY-HYARGMPZSA-N 0 0 465.575 4.123 50 10 JICARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000033351635 525452983 /nfs/dbraw/zinc/45/29/83/525452983.db2.gz UULWILGBCVQMEN-LTGZKZEYSA-N 0 0 490.654 4.293 50 10 JICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000020356531 526089093 /nfs/dbraw/zinc/08/90/93/526089093.db2.gz MYXQRQUWMBVAHV-ZCIRBWHOSA-N 0 0 450.543 4.296 50 10 JICARN O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1 ZINC000008649131 526431771 /nfs/dbraw/zinc/43/17/71/526431771.db2.gz ZKFWXUMLUJQELU-QINSGFPZSA-N 0 0 462.394 4.464 50 10 JICARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1nc(-c2cccs2)ns1 ZINC000027987572 526477030 /nfs/dbraw/zinc/47/70/30/526477030.db2.gz ISHUIXPSIYBZGF-SDNWHVSQSA-N 0 0 458.615 4.497 50 10 JICARN O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]12 ZINC000020410562 526677838 /nfs/dbraw/zinc/67/78/38/526677838.db2.gz YBVJGPLYZAYZHT-SNUWEPMUSA-N 0 0 496.950 4.325 50 10 biogenic JICARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2OC)cc1 ZINC000001160894 553919629 /nfs/dbraw/zinc/91/96/29/553919629.db2.gz LRTNYWMAFQEKAF-STZFKDTASA-N 0 0 478.545 4.041 50 10 JICARN COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000001217459 553933642 /nfs/dbraw/zinc/93/36/42/553933642.db2.gz HJTFPAUOAXRFKW-LICLKQGHSA-N 0 0 478.979 4.206 50 10 JICARN Cc1cc(Cl)ccc1OCCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002221405 554101054 /nfs/dbraw/zinc/10/10/54/554101054.db2.gz YXAGCZAUORCIPL-UHFFFAOYSA-N 0 0 451.910 4.116 50 10 JICARN CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c1 ZINC000002382999 554176117 /nfs/dbraw/zinc/17/61/17/554176117.db2.gz ZRFAFULLKAYIEL-JWGURIENSA-N 0 0 460.559 4.241 50 10 JICARN COC(=O)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002423810 554199879 /nfs/dbraw/zinc/19/98/79/554199879.db2.gz UNRWXJOPXCZARZ-SMIHKQSGSA-N 0 0 453.469 4.432 50 10 JICARN 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/nfs/dbraw/zinc/79/76/32/555797632.db2.gz DKBWHMMSTFDUKY-UHFFFAOYSA-N 0 0 450.523 4.121 50 10 JICARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000011917810 555868566 /nfs/dbraw/zinc/86/85/66/555868566.db2.gz IORQHUCVSKRCCL-DSNGMDLFSA-N 0 0 457.530 4.121 50 10 JICARN COc1ccc(N2CC(=O)N(c3ccc(C)cc3)[C@H](c3ccc(N(C)C)cc3)C2=O)c(OC)c1 ZINC000015413141 555905378 /nfs/dbraw/zinc/90/53/78/555905378.db2.gz SDCFGTGPHLJQAF-AREMUKBSSA-N 0 0 459.546 4.199 50 10 JICARN COc1ccc(N2CCN(C(=O)CCc3cc4c(C)cc(=O)oc4cc3OC(C)C)CC2)cc1 ZINC000012321394 555951679 /nfs/dbraw/zinc/95/16/79/555951679.db2.gz DWGWPCDSPISNIB-UHFFFAOYSA-N 0 0 464.562 4.179 50 10 JICARN COc1ccc(N2CCN(C(=O)C[C@H](c3ccc(C)cc3)N3Cc4ccccc4C3=O)CC2)cc1 ZINC000015721605 555955987 /nfs/dbraw/zinc/95/59/87/555955987.db2.gz QGGVDWPTJSGWNH-HHHXNRCGSA-N 0 0 469.585 4.440 50 10 JICARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1 ZINC000015835781 556020659 /nfs/dbraw/zinc/02/06/59/556020659.db2.gz PNZQPEAAFGAUMV-GXSHOAHSSA-N 0 0 462.409 4.305 50 10 JICARN Cc1cc(C(=O)COC(=O)C[C@](O)(c2ccco2)C(F)(F)F)c(C)n1-c1cccc(F)c1 ZINC000012555799 556041615 /nfs/dbraw/zinc/04/16/15/556041615.db2.gz XTKOCQIDZZZEKL-NRFANRHFSA-N 0 0 453.388 4.392 50 10 JICARN COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015989155 556101968 /nfs/dbraw/zinc/10/19/68/556101968.db2.gz VKOVTCRQBXSMNW-VXNXHJTFSA-N 0 0 453.469 4.432 50 10 JICARN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCCC3)SC2=S)cc1 ZINC000016805627 556161403 /nfs/dbraw/zinc/16/14/03/556161403.db2.gz HOCAMFKSGRGSJE-RGEXLXHISA-N 0 0 462.600 4.005 50 10 JICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3ccccc3OC)CC2)cc1 ZINC000016891174 556172575 /nfs/dbraw/zinc/17/25/75/556172575.db2.gz FVLPPZFQZGZKMS-KBMIEXCESA-N 0 0 465.619 4.447 50 10 JICARN COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000016914551 556178763 /nfs/dbraw/zinc/17/87/63/556178763.db2.gz HSPUYELYGYRPIH-MHZLTWQESA-N 0 0 458.606 4.055 50 10 JICARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 ZINC000016914764 556178968 /nfs/dbraw/zinc/17/89/68/556178968.db2.gz FEVSJROCGOJWCR-VWLOTQADSA-N 0 0 470.038 4.484 50 10 JICARN Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)ccc1F ZINC000017011163 556200789 /nfs/dbraw/zinc/20/07/89/556200789.db2.gz UAFVRKYRQVGQSI-VWLOTQADSA-N 0 0 453.583 4.282 50 10 JICARN Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000017011418 556201008 /nfs/dbraw/zinc/20/10/08/556201008.db2.gz KZKQRZLIUYFBKH-VWLOTQADSA-N 0 0 467.610 4.278 50 10 JICARN Cc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000017042925 556209811 /nfs/dbraw/zinc/20/98/11/556209811.db2.gz TYHSADFXTJQPQG-MUUNZHRXSA-N 0 0 490.623 4.259 50 10 JICARN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)C1 ZINC000017245451 556245941 /nfs/dbraw/zinc/24/59/41/556245941.db2.gz XUZIVQRVTHEWII-KRWDZBQOSA-N 0 0 488.565 4.135 50 10 JICARN Cc1cc(-c2csc(CC(=O)Nc3ccccc3C)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013072074 556270770 /nfs/dbraw/zinc/27/07/70/556270770.db2.gz VIQGYXBOYGIGBY-UHFFFAOYSA-N 0 0 480.615 4.355 50 10 JICARN CC[C@@H](C)[C@@H](C(=O)OCC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C)c1ccccc1 ZINC000013072801 556271903 /nfs/dbraw/zinc/27/19/03/556271903.db2.gz SNXNPHBRVQJFAN-CRICUBBOSA-N 0 0 482.602 4.297 50 10 JICARN COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)OC21C(=O)c2ccccc2C1=O ZINC000018115668 556289705 /nfs/dbraw/zinc/28/97/05/556289705.db2.gz UDYXJWBQSYHAGM-FKBYEOEOSA-N 0 0 487.895 4.044 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1Cl)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000018136477 556292547 /nfs/dbraw/zinc/29/25/47/556292547.db2.gz GHYDESYCDKDWSC-PCCBWWKXSA-N 0 0 463.917 4.163 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000018137639 556292916 /nfs/dbraw/zinc/29/29/16/556292916.db2.gz NZFFQDAIUUXBRK-ACRUOGEOSA-N 0 0 475.859 4.174 50 10 JICARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000018181573 556299782 /nfs/dbraw/zinc/29/97/82/556299782.db2.gz GCBOBWNDNLRAHM-HJOGWXRNSA-N 0 0 481.504 4.089 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)Cc2cccc3ccccc32)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000027755594 556306351 /nfs/dbraw/zinc/30/63/51/556306351.db2.gz KZRFWRLRWPZGGW-VWLOTQADSA-N 0 0 464.631 4.444 50 10 JICARN O=C(c1ccccc1)c1ccc(O)c(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1[O-] ZINC000032932628 556547935 /nfs/dbraw/zinc/54/79/35/556547935.db2.gz KKLCXADSUGFMAI-UHFFFAOYSA-N 0 0 471.479 4.455 50 10 JICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000057015913 569593975 /nfs/dbraw/zinc/59/39/75/569593975.db2.gz JHJHEYROHAVYHK-NBGIEHNGSA-N 0 0 485.675 4.295 50 10 JICARN CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000008719794 569597705 /nfs/dbraw/zinc/59/77/05/569597705.db2.gz MCOHTCUFTVQPIV-RTWAWAEBSA-N 0 0 479.602 4.120 50 10 JICARN CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Br)ccc1O)N2 ZINC000065298094 569670689 /nfs/dbraw/zinc/67/06/89/569670689.db2.gz KUPHKSSOJDCANN-OAQYLSRUSA-N 0 0 456.384 4.325 50 10 biogenic JICARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCc3ccccc3C2)cc1 ZINC000035243951 569678794 /nfs/dbraw/zinc/67/87/94/569678794.db2.gz OPZTWTMSNZSJBD-DEOSSOPVSA-N 0 0 471.573 4.109 50 10 JICARN COc1ccc(N2CCN(C(=O)COc3ccc(-c4cnc5ccccc5n4)cc3)CC2)cc1 ZINC000035536852 569702192 /nfs/dbraw/zinc/70/21/92/569702192.db2.gz KERILSXQMLKHIF-UHFFFAOYSA-N 0 0 454.530 4.033 50 10 JICARN COc1ccc(-c2coc3c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c([O-])cc(C)c3c2=O)cc1 ZINC000085387556 569709793 /nfs/dbraw/zinc/70/97/93/569709793.db2.gz YCCXSMJKAKHBLC-AZUAARDMSA-N 0 0 484.552 4.264 50 10 JICARN CN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1F ZINC000035962135 569737478 /nfs/dbraw/zinc/73/74/78/569737478.db2.gz XUPHPTLJKPCSKV-JOCHJYFZSA-N 0 0 452.917 4.268 50 10 JICARN O=C1C=C2OC(=O)C[C@H](c3ccnc4ccccc43)C2=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000096221040 569738648 /nfs/dbraw/zinc/73/86/48/569738648.db2.gz XKOUEEZJJANDEW-OAHLLOKOSA-N 0 0 483.432 4.272 50 10 biogenic JICARN COc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1O ZINC000096593633 569742157 /nfs/dbraw/zinc/74/21/57/569742157.db2.gz VDLVSCYSOXYKDL-KPKJPENVSA-N 0 0 468.678 4.465 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000100414066 569759519 /nfs/dbraw/zinc/75/95/19/569759519.db2.gz CCISHBRGIHSAAJ-HBMCJLEFSA-N 0 0 475.859 4.174 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000100707605 569767352 /nfs/dbraw/zinc/76/73/52/569767352.db2.gz ODNPTVIUVCTLMU-QHAWAJNXSA-N 0 0 457.869 4.035 50 10 JICARN CCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000036653803 569779736 /nfs/dbraw/zinc/77/97/36/569779736.db2.gz ODDUOGPLKSBGCA-HHHXNRCGSA-N 0 0 479.646 4.229 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl ZINC000101117268 569783500 /nfs/dbraw/zinc/78/35/00/569783500.db2.gz GCUYOEKSCGUNQG-BDTNDASRSA-N 0 0 471.896 4.344 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1 ZINC000169617432 569868303 /nfs/dbraw/zinc/86/83/03/569868303.db2.gz LTOAYRCQROIULD-SMIHKQSGSA-N 0 0 465.505 4.307 50 10 JICARN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1CNc1ccc(I)cc1 ZINC000198903635 569873959 /nfs/dbraw/zinc/87/39/59/569873959.db2.gz OJYAWQPDGMGKHG-OQLLNIDSSA-N 0 0 468.341 4.268 50 10 JICARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NCc4ccco4)c3[C@@H]12 ZINC000217678696 569880953 /nfs/dbraw/zinc/88/09/53/569880953.db2.gz ABZHBZAQTACQCJ-SANMLTNESA-N 0 0 454.530 4.088 50 10 biogenic JICARN O=C(c1ccco1)c1coc2ccc(O)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c12 ZINC000218084318 569882649 /nfs/dbraw/zinc/88/26/49/569882649.db2.gz ARLYJAQTFQCVQV-UHFFFAOYSA-N 0 0 460.486 4.009 50 10 biogenic JICARN CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc31)C2 ZINC000299772103 570176019 /nfs/dbraw/zinc/17/60/19/570176019.db2.gz ZGSSRBTWYYGTPR-OAHLLOKOSA-N 0 0 488.631 4.029 50 10 JICARN CN1C(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N(C)C1=O ZINC000001106433 194025605 /nfs/dbraw/zinc/02/56/05/194025605.db2.gz XDDDYNTVVVWABD-UHFFFAOYSA-N 0 0 483.786 4.493 50 10 JICARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCc2ccco2)SC(=S)N1Cc1ccc(F)cc1 ZINC000001119981 194032927 /nfs/dbraw/zinc/03/29/27/194032927.db2.gz BQQOYBRQBXEMSM-XDHOZWIPSA-N 0 0 492.557 4.440 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CCCC3)nc12 ZINC000001164769 194056689 /nfs/dbraw/zinc/05/66/89/194056689.db2.gz LTTDLTQYEAXGJD-JXAWBTAJSA-N 0 0 454.621 4.137 50 10 JICARN Cc1c(NC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001188112 194065193 /nfs/dbraw/zinc/06/51/93/194065193.db2.gz ASCMFPVCWVZFOS-HKWRFOASSA-N 0 0 492.626 4.023 50 10 JICARN Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000001247481 194079667 /nfs/dbraw/zinc/07/96/67/194079667.db2.gz HLGSLIIJRJRFQB-PGMHBOJBSA-N 0 0 490.654 4.437 50 10 JICARN Cc1ccc([C@H](CCNC=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)c2ccco2)cc1 ZINC000001772876 194137296 /nfs/dbraw/zinc/13/72/96/194137296.db2.gz MMAQPGHSTRHRQU-PVKQIQIRSA-N 0 0 451.592 4.160 50 10 JICARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000001774317 194137583 /nfs/dbraw/zinc/13/75/83/194137583.db2.gz KLGINBZVZOJRKK-CYVLTUHYSA-N 0 0 464.616 4.269 50 10 JICARN Cc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(CC(C)C)C3=O)C2=O)cc1 ZINC000001763015 194135034 /nfs/dbraw/zinc/13/50/34/194135034.db2.gz DXCAPVIOSGHGFL-MRCUWXFGSA-N 0 0 465.600 4.208 50 10 JICARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(CC(C)C)s3)C2=O)c1 ZINC000001801930 194142864 /nfs/dbraw/zinc/14/28/64/194142864.db2.gz QHJRZLKUTVTDBS-VBKFSLOCSA-N 0 0 476.649 4.365 50 10 JICARN COC(=O)[C@H](C)N1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001810206 194144730 /nfs/dbraw/zinc/14/47/30/194144730.db2.gz GRECDUDMDXANTA-GHXQLAGASA-N 0 0 472.975 4.020 50 10 JICARN NC(=O)c1c(NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)sc2c1CCCC2 ZINC000001902663 194154158 /nfs/dbraw/zinc/15/41/58/194154158.db2.gz HHEHNNXWYYJUBB-UVTDQMKNSA-N 0 0 477.658 4.017 50 10 JICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000009873787 195007486 /nfs/dbraw/zinc/00/74/86/195007486.db2.gz ACMKSLOOHDEQOS-UHFFFAOYSA-N 0 0 477.630 4.361 50 10 JICARN CC1=CC(C)(C)N2C(=O)C(=C3SC(=S)NC3=O)c3cc(OC(=O)c4cccs4)cc1c32 ZINC000012631197 195063460 /nfs/dbraw/zinc/06/34/60/195063460.db2.gz PNLPIIROUAMZCB-ICFOKQHNSA-N 0 0 468.581 4.368 50 10 JICARN COc1ccc2oc(C(=O)OCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c(C)c2c1 ZINC000012683474 195084980 /nfs/dbraw/zinc/08/49/80/195084980.db2.gz YQAFYOFLGCMITM-UHFFFAOYSA-N 0 0 469.449 4.321 50 10 JICARN O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000057434711 195342047 /nfs/dbraw/zinc/34/20/47/195342047.db2.gz HCIGIXFATMZWKD-LICLKQGHSA-N 0 0 456.932 4.286 50 10 JICARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc4oc(=O)ccc4c3)C2=O)cc1 ZINC000057434715 195342138 /nfs/dbraw/zinc/34/21/38/195342138.db2.gz ZDTGYHDIDJSAHZ-XDHOZWIPSA-N 0 0 466.540 4.032 50 10 JICARN COC(=O)/C=C/c1ccc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c([N+](=O)[O-])c1 ZINC000058159256 195368073 /nfs/dbraw/zinc/36/80/73/195368073.db2.gz QJXZUEMKORVLHN-RIWGIVCCSA-N 0 0 452.442 4.354 50 10 JICARN Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000058160802 195368872 /nfs/dbraw/zinc/36/88/72/195368872.db2.gz POFZSZQKFIYJTF-UHFFFAOYSA-N 0 0 459.546 4.356 50 10 JICARN O=C1C=C2OC(=O)C[C@@H](c3ccnc4ccccc43)C2=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000096221038 129994184 /nfs/dbraw/zinc/99/41/84/129994184.db2.gz XKOUEEZJJANDEW-HNNXBMFYSA-N 0 0 483.432 4.272 50 10 biogenic JICARN CCNC(=O)c1cccc(CSc2nc(C)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)c1 ZINC000036053863 519899752 /nfs/dbraw/zinc/89/97/52/519899752.db2.gz PQTQJEXXEGYWOW-UHFFFAOYSA-N 0 0 477.634 4.162 50 10 JICARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026458712 520554480 /nfs/dbraw/zinc/55/44/80/520554480.db2.gz SHKUEBLCGJTJTK-OJTJRJJXSA-N 0 0 470.664 4.487 50 10 JICARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000013898085 520626359 /nfs/dbraw/zinc/62/63/59/520626359.db2.gz KFERDTOMBGDWJB-CPNJWEJPSA-N 0 0 463.602 4.383 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)c2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000027663974 520890186 /nfs/dbraw/zinc/89/01/86/520890186.db2.gz RJHRDYVIRNJZHY-OAQYLSRUSA-N 0 0 479.440 4.125 50 10 JICARN CC1CCN(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000049004006 520973371 /nfs/dbraw/zinc/97/33/71/520973371.db2.gz FENYUKWLYOJKEV-UHFFFAOYSA-N 0 0 459.999 4.431 50 10 JICARN CCOc1cccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000021658985 521417327 /nfs/dbraw/zinc/41/73/27/521417327.db2.gz DFBQYBCXPWZXDK-QHCPKHFHSA-N 0 0 494.551 4.314 50 10 JICARN CCOC(=O)c1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003921 521534277 /nfs/dbraw/zinc/53/42/77/521534277.db2.gz NHZSPVXIFAXMPN-UHFFFAOYSA-N 0 0 474.966 4.296 50 10 JICARN COc1cc(/C=C2\C(=O)N=C3SC(C(C)C)=NN3C2=N)ccc1OC(=O)c1ccc(F)cc1 ZINC000004662417 521958898 /nfs/dbraw/zinc/95/88/98/521958898.db2.gz YXSYLEYWDOQPDA-IXNLWNGPSA-N 0 0 466.494 4.329 50 10 JICARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000089579844 523314569 /nfs/dbraw/zinc/31/45/69/523314569.db2.gz ZWNJNDCESYGGCW-RUZDIDTESA-N 0 0 465.937 4.406 50 10 JICARN CC[S@@](=O)c1ccccc1C(=O)OCC(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C ZINC000022723274 523638386 /nfs/dbraw/zinc/63/83/86/523638386.db2.gz APARJAJKQAGFBG-XIFFEERXSA-N 0 0 467.543 4.033 50 10 JICARN 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CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)N1CCCc2ccccc21 ZINC000096191241 569737156 /nfs/dbraw/zinc/73/71/56/569737156.db2.gz WZOYDJZXVCTORL-KGENOOAVSA-N 0 0 468.600 4.275 50 10 JICARN CCN(CC)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccs2)c(OS(=O)(=O)CC)c1 ZINC000036009404 569747973 /nfs/dbraw/zinc/74/79/73/569747973.db2.gz GRMWAMBBGTWKOY-FQEVSTJZSA-N 0 0 480.652 4.144 50 10 JICARN CCN(CC)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c(OS(=O)(=O)CC)c1 ZINC000036009029 569747994 /nfs/dbraw/zinc/74/79/94/569747994.db2.gz SMEBGALJEWAAAT-NRFANRHFSA-N 0 0 492.613 4.222 50 10 JICARN Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000100149026 569753958 /nfs/dbraw/zinc/75/39/58/569753958.db2.gz CKRJMSROAZTNRA-MDWZMJQESA-N 0 0 454.097 4.464 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@H]12 ZINC000100363857 569758066 /nfs/dbraw/zinc/75/80/66/569758066.db2.gz UNACIENFPFBHIE-ACRUOGEOSA-N 0 0 475.859 4.174 50 10 JICARN 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JICARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000101268017 569788554 /nfs/dbraw/zinc/78/85/54/569788554.db2.gz JZDDPAXVSIKVSU-TZRRMPRUSA-N 0 0 477.948 4.466 50 10 JICARN COc1ccc(N2CCN(C(=O)CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)CC2)cc1 ZINC000217593502 569880420 /nfs/dbraw/zinc/88/04/20/569880420.db2.gz LRXYEHWAOUJZLP-BLLMUTORSA-N 0 0 494.588 4.006 50 10 biogenic JICARN CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cc(Br)ccc3O)[C@@H]2C1=O ZINC000229968634 570042886 /nfs/dbraw/zinc/04/28/86/570042886.db2.gz XAOGRWMRVCSFFX-RCCFBDPRSA-N 0 0 465.731 4.063 50 10 JICARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(OC)c4O)[C@@H]3C2=O)cc1 ZINC000229998376 570043205 /nfs/dbraw/zinc/04/32/05/570043205.db2.gz GJVVOBSDBLTNQQ-JBRSBNLGSA-N 0 0 474.513 4.241 50 10 JICARN COc1ccc(CCNC(=O)Cn2c3ccccc3c3c2[C@H]2N(C)c4ccccc4C(=O)N2CC3)cc1 ZINC000253414946 570098655 /nfs/dbraw/zinc/09/86/55/570098655.db2.gz ZDLJKWMTBKPWBH-LJAQVGFWSA-N 0 0 494.595 4.156 50 10 JICARN CCOC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OCC)c2c(c1)oc(=O)cc2-c1ccccc1 ZINC000001013657 194003457 /nfs/dbraw/zinc/00/34/57/194003457.db2.gz YUFVRMIMSPFWJK-HOTGVXAUSA-N 0 0 454.475 4.121 50 10 biogenic JICARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(Br)c1 ZINC000001237762 194078165 /nfs/dbraw/zinc/07/81/65/194078165.db2.gz WSQCNGRKYBMSJA-MFOYZWKCSA-N 0 0 491.388 4.408 50 10 JICARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000001297146 194082107 /nfs/dbraw/zinc/08/21/07/194082107.db2.gz KVUQLNKZTRTFEY-SXGWCWSVSA-N 0 0 479.377 4.013 50 10 JICARN Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1CCOc1ccc(Cl)c(C)c1 ZINC000001439676 194120779 /nfs/dbraw/zinc/12/07/79/194120779.db2.gz RJFQNQNBZGUGOC-UHFFFAOYSA-N 0 0 465.937 4.424 50 10 JICARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S ZINC000001781117 194138883 /nfs/dbraw/zinc/13/88/83/194138883.db2.gz TVWMMGZSMLJUSS-ZCXUNETKSA-N 0 0 491.516 4.282 50 10 JICARN COC(=O)CCCCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)SC1=S ZINC000001768408 194135688 /nfs/dbraw/zinc/13/56/88/194135688.db2.gz FOEPYNIGMYSDSL-GXDHUFHOSA-N 0 0 474.398 4.098 50 10 JICARN CCCOC(=O)CN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(C)cc3)C2=O)SC1=S ZINC000001809472 194144358 /nfs/dbraw/zinc/14/43/58/194144358.db2.gz CDNUGXNUFBZLNU-MRCUWXFGSA-N 0 0 466.584 4.066 50 10 JICARN Cc1c(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001908736 194155025 /nfs/dbraw/zinc/15/50/25/194155025.db2.gz PPRJFMPLFPSCRH-SILNSSARSA-N 0 0 492.626 4.105 50 10 JICARN Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003360340 194300248 /nfs/dbraw/zinc/30/02/48/194300248.db2.gz MXASFKXCJZARGT-UHFFFAOYSA-N 0 0 495.482 4.291 50 10 JICARN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1 ZINC000003641527 194347247 /nfs/dbraw/zinc/34/72/47/194347247.db2.gz FSLUTHYWKMZTDG-NRFANRHFSA-N 0 0 465.351 4.427 50 10 JICARN Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000009281959 194655414 /nfs/dbraw/zinc/65/54/14/194655414.db2.gz SGLYQJFPTLEXLV-XDXPSGJKSA-N 0 0 492.580 4.255 50 10 JICARN Cc1cc(NC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c([N+](=O)[O-])cc1C ZINC000009425409 194767036 /nfs/dbraw/zinc/76/70/36/194767036.db2.gz PBVZUCVIWOTFOE-UHFFFAOYSA-N 0 0 492.871 4.436 50 10 JICARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 ZINC000009428091 194769799 /nfs/dbraw/zinc/76/97/99/194769799.db2.gz HRKTTYVRESJCHB-CXJPLEHTSA-N 0 0 456.637 4.095 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000009796391 194968767 /nfs/dbraw/zinc/96/87/67/194968767.db2.gz ALXOWGIEPOKREJ-MHZLTWQESA-N 0 0 473.529 4.090 50 10 JICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000009864870 195003129 /nfs/dbraw/zinc/00/31/29/195003129.db2.gz YIYOFJCNVAJXDG-UHFFFAOYSA-N 0 0 467.573 4.102 50 10 JICARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)cc3C)N=C2C)c(C)c1 ZINC000009934468 195027029 /nfs/dbraw/zinc/02/70/29/195027029.db2.gz SRIYWHLREFTYLO-QNGOZBTKSA-N 0 0 454.596 4.361 50 10 JICARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccccc3OCc3ccccc3Cl)CC2)cc1 ZINC000012645796 195074217 /nfs/dbraw/zinc/07/42/17/195074217.db2.gz KGBKSLDDCKAHRS-UHFFFAOYSA-N 0 0 494.975 4.433 50 10 JICARN CCN1C(=O)[C@@H](C(c2ccc(Br)cc2)[C@H]2SC(=S)N(CC)C2=O)SC1=S ZINC000020607912 195181694 /nfs/dbraw/zinc/18/16/94/195181694.db2.gz JZQBOACRMXDGIE-CHWSQXEVSA-N 0 0 489.507 4.030 50 10 JICARN CCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 ZINC000021119707 195279350 /nfs/dbraw/zinc/27/93/50/195279350.db2.gz CQVGIYSLKOPUNS-CYBMUJFWSA-N 0 0 480.567 4.143 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000096178887 129982157 /nfs/dbraw/zinc/98/21/57/129982157.db2.gz RLSFFXJMFDLCEZ-HKBOAZHASA-N 0 0 463.917 4.163 50 10 JICARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000008927492 519718956 /nfs/dbraw/zinc/71/89/56/519718956.db2.gz UOFNITKUDZEPCR-AWJYWUTJSA-N 0 0 456.637 4.034 50 10 JICARN CC(C)CN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000033330610 519719118 /nfs/dbraw/zinc/71/91/18/519719118.db2.gz STTUNCQCZXGXKW-XMHGGMMESA-N 0 0 464.616 4.206 50 10 JICARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)C2=N)S1 ZINC000020208619 519766560 /nfs/dbraw/zinc/76/65/60/519766560.db2.gz OQZATHIFGCDKBV-BQLOJNAPSA-N 0 0 476.967 4.247 50 10 JICARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000033855372 519899162 /nfs/dbraw/zinc/89/91/62/519899162.db2.gz KYTDSSSMAPOSCU-HMMYKYKNSA-N 0 0 494.642 4.243 50 10 JICARN CCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000034257505 520189762 /nfs/dbraw/zinc/18/97/62/520189762.db2.gz UQPZIGZCGYEMGX-LWFDYCOSSA-N 0 0 450.589 4.479 50 10 JICARN CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026533753 520554085 /nfs/dbraw/zinc/55/40/85/520554085.db2.gz YWOSSKMTUSOWCT-WJSVYJGMSA-N 0 0 470.664 4.487 50 10 JICARN CCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000033345034 520556562 /nfs/dbraw/zinc/55/65/62/520556562.db2.gz XZXSDANOLUIRCQ-SFQUDFHCSA-N 0 0 454.577 4.209 50 10 JICARN CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000033334334 520798289 /nfs/dbraw/zinc/79/82/89/520798289.db2.gz CWVUHWYWYWSUDI-LICLKQGHSA-N 0 0 473.323 4.206 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)Cc2coc3ccc(C)cc23)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008611979 520889488 /nfs/dbraw/zinc/88/94/88/520889488.db2.gz RITCDIHVWMXFCY-QHCPKHFHSA-N 0 0 468.619 4.346 50 10 JICARN CCN(CC)c1ccc([C@@H]2N(C(=O)C(F)(F)F)[C@@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000036059949 520921740 /nfs/dbraw/zinc/92/17/40/520921740.db2.gz YBAJZEIEQTUPJF-UWJYYQICSA-N 0 0 483.556 4.324 50 10 JICARN CCOc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N([C@@H](C)CC)C3=O)C2=O)cc1 ZINC000016730073 521060276 /nfs/dbraw/zinc/06/02/76/521060276.db2.gz MBTGWVFEIUQNLS-WNIYRAMRSA-N 0 0 495.626 4.441 50 10 JICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C(=N)N12 ZINC000020238930 521695625 /nfs/dbraw/zinc/69/56/25/521695625.db2.gz BSCLUAMSZOCTMC-TUQWILOLSA-N 0 0 457.493 4.193 50 10 JICARN COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OS(C)(=O)=O ZINC000033399121 521977218 /nfs/dbraw/zinc/97/72/18/521977218.db2.gz JCSPEBZACUEIMG-SXGWCWSVSA-N 0 0 455.966 4.093 50 10 JICARN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000039716374 522107266 /nfs/dbraw/zinc/10/72/66/522107266.db2.gz MUSKAODZTZXALV-APVMCDBPSA-N 0 0 456.637 4.239 50 10 JICARN CN(C)c1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000008614977 522214567 /nfs/dbraw/zinc/21/45/67/522214567.db2.gz WNWIBNLNHXXNIB-UHFFFAOYSA-N 0 0 457.943 4.107 50 10 JICARN COC(=O)c1cccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003980 522219375 /nfs/dbraw/zinc/21/93/75/522219375.db2.gz KKGREIIILKDZJG-UHFFFAOYSA-N 0 0 474.966 4.152 50 10 JICARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c2C)cc1 ZINC000002646753 523314694 /nfs/dbraw/zinc/31/46/94/523314694.db2.gz BIRZYOUTLIXLRS-MHZLTWQESA-N 0 0 457.530 4.069 50 10 JICARN COC(=O)Cn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCc2ccccc21 ZINC000044085980 523386642 /nfs/dbraw/zinc/38/66/42/523386642.db2.gz CLSGWUCPNLPPCY-UHFFFAOYSA-N 0 0 486.391 4.167 50 10 JICARN COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298107 523873081 /nfs/dbraw/zinc/87/30/81/523873081.db2.gz ZSCDJEDORYNZBM-OAQYLSRUSA-N 0 0 472.383 4.026 50 10 biogenic JICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3ccc(=O)n(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000035503759 524216132 /nfs/dbraw/zinc/21/61/32/524216132.db2.gz RZCGGDOCNZVCRS-UHFFFAOYSA-N 0 0 481.600 4.301 50 10 JICARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C1 ZINC000027570114 524242509 /nfs/dbraw/zinc/24/25/09/524242509.db2.gz CJBTXEACVZYOPN-QGZVFWFLSA-N 0 0 488.565 4.135 50 10 JICARN 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4.295 50 10 JICARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000008719750 569597680 /nfs/dbraw/zinc/59/76/80/569597680.db2.gz OYZRMTUKZDCJIK-UHFFFAOYSA-N 0 0 459.369 4.162 50 10 JICARN Cc1ccc(OCCn2cccc2/C=C2\C(=N)N3N=C(N4CCC(C)CC4)SC3=NC2=O)cc1C ZINC000032980985 569606573 /nfs/dbraw/zinc/60/65/73/569606573.db2.gz AKCGOODPMWBDDH-JRNAOYQWSA-N 0 0 490.633 4.493 50 10 JICARN COc1ccc(N2CCN(S(=O)(=O)c3cccc(-c4nc(-c5ccc(C)cc5)no4)c3)CC2)cc1 ZINC000064610926 569622902 /nfs/dbraw/zinc/62/29/02/569622902.db2.gz YHJCRSKKWQIBJY-UHFFFAOYSA-N 0 0 490.585 4.232 50 10 JICARN Cc1ccc2nc(N3CCSCC3)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000034687949 569645644 /nfs/dbraw/zinc/64/56/44/569645644.db2.gz HKJQLNOKQDFHKU-QGOAFFKASA-N 0 0 486.688 4.090 50 10 JICARN COc1ccc(N2CCN(C(=O)C3CCN(c4nccnc4Sc4ccccc4)CC3)CC2)cc1 ZINC000065102659 569664373 /nfs/dbraw/zinc/66/43/73/569664373.db2.gz XTMCONGONKTROI-UHFFFAOYSA-N 0 0 489.645 4.202 50 10 JICARN CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298121 569670752 /nfs/dbraw/zinc/67/07/52/569670752.db2.gz PMYWDMCWKFLZCR-JOCHJYFZSA-N 0 0 486.410 4.416 50 10 biogenic JICARN COc1ccc(N2CN=C3S[C@H](CC(=O)Nc4ccc(C)c(C)c4)C(=O)N3C2)cc1Cl ZINC000072333635 569703290 /nfs/dbraw/zinc/70/32/90/569703290.db2.gz OYVHRVWUWQRPGZ-LJQANCHMSA-N 0 0 458.971 4.029 50 10 JICARN CS(=O)(=O)Oc1ccc(/C=C2\C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)cc1 ZINC000080348261 569707869 /nfs/dbraw/zinc/70/78/69/569707869.db2.gz TYUFQWUMTHBIFQ-DTRPCSQLSA-N 0 0 460.581 4.005 50 10 JICARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc4ccccc4c3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000086076740 569717756 /nfs/dbraw/zinc/71/77/56/569717756.db2.gz UXMHZTRQGMOAMS-UHFFFAOYSA-N 0 0 475.526 4.294 50 10 JICARN O=C1C[C@@H](c2c[nH]nc2-c2ccccc2)c2c(cc(O)c3c2OC(c2ccc(O)c(O)c2)C(=O)C3=O)O1 ZINC000096220954 569738542 /nfs/dbraw/zinc/73/85/42/569738542.db2.gz PGSNZTYVBQXFGD-AWEZNQCLSA-N 0 0 498.447 4.114 50 10 biogenic JICARN CCN(CC)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccs2)c(OS(=O)(=O)CC)c1 ZINC000036009405 569747982 /nfs/dbraw/zinc/74/79/82/569747982.db2.gz GRMWAMBBGTWKOY-HXUWFJFHSA-N 0 0 480.652 4.144 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1Cl ZINC000100428704 569760493 /nfs/dbraw/zinc/76/04/93/569760493.db2.gz GCUYOEKSCGUNQG-FKBYEOEOSA-N 0 0 471.896 4.344 50 10 JICARN CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccco2)c(OS(C)(=O)=O)c1 ZINC000037422397 569788784 /nfs/dbraw/zinc/78/87/84/569788784.db2.gz CMWCIXQNJMEAPY-UHFFFAOYSA-N 0 0 474.554 4.446 50 10 JICARN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3nc(=O)c4scc(-c5ccccc5)c4[nH]3)C2)cc1 ZINC000049421205 569846948 /nfs/dbraw/zinc/84/69/48/569846948.db2.gz KDKZYBLCVIJTRF-FQEVSTJZSA-N 0 0 487.629 4.250 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 ZINC000169616943 569868301 /nfs/dbraw/zinc/86/83/01/569868301.db2.gz LQMRHMABPPMFNT-ZLNRFVROSA-N 0 0 485.923 4.339 50 10 JICARN COc1ccc(NC(=O)[C@H]2Cc3ccc(OC)cc3N3CCN(c4ccc(OC)cc4)C[C@@H]23)cc1 ZINC000169677435 569868667 /nfs/dbraw/zinc/86/86/67/569868667.db2.gz DPGYKIDKNIZLCU-BDYUSTAISA-N 0 0 473.573 4.219 50 10 JICARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000238900788 570047612 /nfs/dbraw/zinc/04/76/12/570047612.db2.gz JZDDPAXVSIKVSU-WXFUMESZSA-N 0 0 477.948 4.466 50 10 JICARN COC(=O)C[C@@H](c1cccc2ccccc21)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253412224 570097872 /nfs/dbraw/zinc/09/78/72/570097872.db2.gz QGNIPSSLEYDTDS-QFIPXVFZSA-N 0 0 473.525 4.364 50 10 JICARN O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000001172022 194060350 /nfs/dbraw/zinc/06/03/50/194060350.db2.gz TVUHCGKTUZXUJY-MRCUWXFGSA-N 0 0 493.541 4.176 50 10 JICARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000001477090 194125747 /nfs/dbraw/zinc/12/57/47/194125747.db2.gz MUSKAODZTZXALV-CQUHBBLWSA-N 0 0 456.637 4.239 50 10 JICARN CCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)C1=O ZINC000001891770 194152734 /nfs/dbraw/zinc/15/27/34/194152734.db2.gz FNOISRIOYUNBHL-VXPUYCOJSA-N 0 0 465.600 4.448 50 10 JICARN CCOC(=O)c1c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)sc2c1CCCCCCCCCC2 ZINC000003315204 194278341 /nfs/dbraw/zinc/27/83/41/194278341.db2.gz VZKMMHNHXFDXHS-UHFFFAOYSA-N 0 0 475.611 4.490 50 10 JICARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)c2C)cc1 ZINC000003329985 194285018 /nfs/dbraw/zinc/28/50/18/194285018.db2.gz BOOAAVBIPNGXKJ-VWLOTQADSA-N 0 0 463.559 4.131 50 10 aggregator JICARN Cc1cc(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003362036 194301090 /nfs/dbraw/zinc/30/10/90/194301090.db2.gz YXGCUBWJCQFYKS-HSZRJFAPSA-N 0 0 478.526 4.052 50 10 JICARN NS(=O)(=O)c1cccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)c1 ZINC000009634374 194835972 /nfs/dbraw/zinc/83/59/72/194835972.db2.gz FCGAWYCXQOBBEL-UHFFFAOYSA-N 0 0 496.589 4.116 50 10 JICARN COc1cc(NC(C)=O)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1OC ZINC000009923122 195023342 /nfs/dbraw/zinc/02/33/42/195023342.db2.gz ZCLFGHIYXZLBDC-UHFFFAOYSA-N 0 0 464.518 4.418 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1Cl)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000012604285 195049215 /nfs/dbraw/zinc/04/92/15/195049215.db2.gz YGRJJJNHFZCUEP-SLFFLAALSA-N 0 0 484.335 4.427 50 10 JICARN Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)n2C)cc1 ZINC000012634676 195066422 /nfs/dbraw/zinc/06/64/22/195066422.db2.gz MZONDUXCSKGGMY-QHCPKHFHSA-N 0 0 479.650 4.156 50 10 JICARN C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2C1 ZINC000012682708 195084890 /nfs/dbraw/zinc/08/48/90/195084890.db2.gz FUNKTJXEQUVCFE-CQSZACIVSA-N 0 0 459.523 4.444 50 10 JICARN CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2c(C(=O)NCc2ccc3c(c2)CCN3C)c1 ZINC000020780090 195224695 /nfs/dbraw/zinc/22/46/95/195224695.db2.gz UMLKIDJHHHWEMA-UHFFFAOYSA-N 0 0 467.573 4.274 50 10 JICARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5cccnc5)no4)cc3[N+](=O)[O-])CC2)cc1 ZINC000020897888 195240349 /nfs/dbraw/zinc/24/03/49/195240349.db2.gz XYHLSYDVBOTOBP-UHFFFAOYSA-N 0 0 458.478 4.042 50 10 JICARN Cc1ccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c(O)c1 ZINC000020898532 195240370 /nfs/dbraw/zinc/24/03/70/195240370.db2.gz ZCYNFQPAOGBJPH-HSZRJFAPSA-N 0 0 464.525 4.224 50 10 JICARN COc1ccc(N2CCN(c3ccc(-c4noc(-c5ccncc5)n4)cc3[N+](=O)[O-])CC2)cc1 ZINC000020894398 195238544 /nfs/dbraw/zinc/23/85/44/195238544.db2.gz LXDBPCFTJJLXDQ-UHFFFAOYSA-N 0 0 458.478 4.042 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)(F)F)CC2)cc1 ZINC000021922942 195333904 /nfs/dbraw/zinc/33/39/04/195333904.db2.gz OVLIQZKUSZRZCN-UHFFFAOYSA-N 0 0 481.478 4.386 50 10 JICARN Cc1cc(C(=O)NCc2ccc(Cn3cncn3)cc2)c(C)n1-c1cccc(Br)c1 ZINC000058175005 195371653 /nfs/dbraw/zinc/37/16/53/195371653.db2.gz VZFQBVZJYXMLKY-UHFFFAOYSA-N 0 0 464.367 4.426 50 10 JICARN COc1c(Br)cc(Br)cc1C=C1C(=O)OC(C)(C(C)(C)C)OC1=O ZINC000059336957 195397891 /nfs/dbraw/zinc/39/78/91/195397891.db2.gz VHYNWMXHDZMGOU-UHFFFAOYSA-N 0 0 462.134 4.466 50 10 JICARN CC(C)CN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3F)C2=O)SC1=S ZINC000016730369 519719014 /nfs/dbraw/zinc/71/90/14/519719014.db2.gz YBLADPKQZOZZRI-VXPUYCOJSA-N 0 0 469.563 4.038 50 10 JICARN CCN(CC)c1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000016742124 520889075 /nfs/dbraw/zinc/88/90/75/520889075.db2.gz CUYOKQYBCUCBCQ-HSZRJFAPSA-N 0 0 458.624 4.150 50 10 JICARN CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000012524952 521370232 /nfs/dbraw/zinc/37/02/32/521370232.db2.gz JZUSPCZFISHCPF-UHFFFAOYSA-N 0 0 483.590 4.263 50 10 JICARN CCOC(=O)c1c(COc2ccc(OC)cc2)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000012413717 521406621 /nfs/dbraw/zinc/40/66/21/521406621.db2.gz VUGJXVVUMMNJST-UHFFFAOYSA-N 0 0 491.382 4.472 50 10 JICARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026458732 521697944 /nfs/dbraw/zinc/69/79/44/521697944.db2.gz AUSRMEGOSQLIGK-YDAJUHKJSA-N 0 0 456.637 4.096 50 10 JICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCc1ccccc1F ZINC000020154753 521943004 /nfs/dbraw/zinc/94/30/04/521943004.db2.gz ZKLUEUHCWVRRAB-GQFJHEMJSA-N 0 0 456.524 4.353 50 10 JICARN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 ZINC000013893883 522038188 /nfs/dbraw/zinc/03/81/88/522038188.db2.gz SCDMDZSHYPGRNT-AWEZNQCLSA-N 0 0 488.993 4.234 50 10 JICARN COCCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nc(C)cs1 ZINC000044085925 522053137 /nfs/dbraw/zinc/05/31/37/522053137.db2.gz DZABXADNKMEHHN-UHFFFAOYSA-N 0 0 467.414 4.455 50 10 JICARN COCCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S ZINC000024992244 523272158 /nfs/dbraw/zinc/27/21/58/523272158.db2.gz HLZVSHVKECQSAI-MHWRWJLKSA-N 0 0 451.570 4.205 50 10 JICARN COCCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S ZINC000013801383 523788082 /nfs/dbraw/zinc/78/80/82/523788082.db2.gz CZOXFUOYXSLYCI-NIYSLLANSA-N 0 0 455.557 4.162 50 10 JICARN COc1cccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4F)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000021659263 524186134 /nfs/dbraw/zinc/18/61/34/524186134.db2.gz JUWDHQCQFLTOHW-JOCHJYFZSA-N 0 0 498.514 4.063 50 10 JICARN COc1ccc(N2CCN(C(=O)[C@@H](C)Oc3cc(C)c4c(C)nn(-c5ccccc5)c4n3)CC2)cc1 ZINC000045991863 524415935 /nfs/dbraw/zinc/41/59/35/524415935.db2.gz TXQNKFVFUDFZOZ-OAQYLSRUSA-N 0 0 485.588 4.162 50 10 JICARN COc1ccc(N2CCN(C(=O)c3ccc(-n4nc(C)c5c4CC(C)(C)CC5=O)cc3)CC2)cc1 ZINC000021717304 524418726 /nfs/dbraw/zinc/41/87/26/524418726.db2.gz SPTVOVYJGHVQKB-UHFFFAOYSA-N 0 0 472.589 4.307 50 10 JICARN COc1ccc(N2CCN(C(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)CC2)c([N+](=O)[O-])c1 ZINC000016215633 524420383 /nfs/dbraw/zinc/42/03/83/524420383.db2.gz PCANUTNZJHFOOW-UHFFFAOYSA-N 0 0 485.496 4.339 50 10 JICARN COc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002377257 524699125 /nfs/dbraw/zinc/69/91/25/524699125.db2.gz VCNAHPJPHSEBJG-ATVHPVEESA-N 0 0 453.545 4.105 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3C[C@H](C)C[C@H](C)C3)nc12 ZINC000002367568 525454496 /nfs/dbraw/zinc/45/44/96/525454496.db2.gz NQMYOHCHWKMSMT-GFILPNOVSA-N 0 0 470.664 4.342 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(Oc3ccccc3)nc12 ZINC000016266779 525455677 /nfs/dbraw/zinc/45/56/77/525455677.db2.gz SZJMYQJXEQHLFC-NFBGKYEXSA-N 0 0 479.583 4.175 50 10 JICARN Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)o2)cc1 ZINC000024767663 525854874 /nfs/dbraw/zinc/85/48/74/525854874.db2.gz UXKUSTWJKJVFMZ-JOCHJYFZSA-N 0 0 466.607 4.411 50 10 JICARN Cc1cc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c(C)n1-c1ccc(C)cc1 ZINC000027106510 526253464 /nfs/dbraw/zinc/25/34/64/526253464.db2.gz MSKUMFQXFKHISU-UHFFFAOYSA-N 0 0 458.606 4.416 50 10 JICARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N(CCO)c1ccccc1 ZINC000002318778 526431537 /nfs/dbraw/zinc/43/15/37/526431537.db2.gz WBPACDUKDQPTIY-CYVLTUHYSA-N 0 0 461.008 4.347 50 10 JICARN O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000033417685 526475175 /nfs/dbraw/zinc/47/51/75/526475175.db2.gz METWJYDQGIFTNJ-AWQFTUOYSA-N 0 0 470.616 4.092 50 10 JICARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc(Br)c1 ZINC000012498363 526915748 /nfs/dbraw/zinc/91/57/48/526915748.db2.gz PDKLBHSCQUCZNT-UHFFFAOYSA-N 0 0 464.271 4.020 50 10 JICARN COc1ccc(CN2C(=O)/C(=C/c3c(NCC(C)C)nc4ccc(C)cn4c3=O)SC2=S)cc1 ZINC000002250048 554114495 /nfs/dbraw/zinc/11/44/95/554114495.db2.gz GIAUKMWEONTFID-JAIQZWGSSA-N 0 0 494.642 4.481 50 10 JICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000002252177 554116071 /nfs/dbraw/zinc/11/60/71/554116071.db2.gz UULWILGBCVQMEN-PGMHBOJBSA-N 0 0 490.654 4.293 50 10 JICARN Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002288769 554134075 /nfs/dbraw/zinc/13/40/75/554134075.db2.gz PJZZGHPYUVVZRS-DQRAZIAOSA-N 0 0 489.578 4.345 50 10 JICARN Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl ZINC000002384026 554176824 /nfs/dbraw/zinc/17/68/24/554176824.db2.gz WSPCMAFQPCERTJ-WIYYLYMNSA-N 0 0 479.042 4.006 50 10 JICARN COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1OC ZINC000006133924 554505593 /nfs/dbraw/zinc/50/55/93/554505593.db2.gz RUTXHGLOERCIIN-DAEVNMARSA-N 0 0 494.573 4.437 50 10 JICARN COc1cc(OC)c(OC)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000008384473 554567571 /nfs/dbraw/zinc/56/75/71/554567571.db2.gz DYZXRYSWOWPPOT-UHFFFAOYSA-N 0 0 458.470 4.296 50 10 JICARN Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000008400418 554575477 /nfs/dbraw/zinc/57/54/77/554575477.db2.gz MNEZOIUTPUNDIC-XDHOZWIPSA-N 0 0 481.375 4.083 50 10 JICARN COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc21 ZINC000008439260 554590664 /nfs/dbraw/zinc/59/06/64/554590664.db2.gz FMWMKCFIOAVLMP-UHFFFAOYSA-N 0 0 475.478 4.104 50 10 JICARN C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008825291 554713519 /nfs/dbraw/zinc/71/35/19/554713519.db2.gz PWNFDVSQSDNIDB-AWEZNQCLSA-N 0 0 488.594 4.362 50 10 JICARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOCCOc4ccccc4)cc3)C2=N)S1 ZINC000008861623 554758892 /nfs/dbraw/zinc/75/88/92/554758892.db2.gz SKXNHCMDHFNQGC-CSQJVAFZSA-N 0 0 478.574 4.436 50 10 JICARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000008872609 554769265 /nfs/dbraw/zinc/76/92/65/554769265.db2.gz YWABXMCUCBVHOQ-BOPFTXTBSA-N 0 0 458.308 4.344 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000008898318 554788646 /nfs/dbraw/zinc/78/86/46/554788646.db2.gz QTTZPVCNDJQOJH-MHZLTWQESA-N 0 0 457.530 4.123 50 10 JICARN COC(=O)[C@H]1[C@H](c2cccc(OC)c2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000008918573 554815346 /nfs/dbraw/zinc/81/53/46/554815346.db2.gz ORNWOBUOFMEOMA-DSNGMDLFSA-N 0 0 465.505 4.302 50 10 biogenic JICARN N=C1/C(=C\c2cccc(OCCOc3ccccc3)c2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000008921624 554818654 /nfs/dbraw/zinc/81/86/54/554818654.db2.gz VKRCBJQCEKEAAC-YUGVOMFCSA-N 0 0 460.437 4.326 50 10 JICARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccccc4C)c(OC)c3)C2=N)S1 ZINC000009057140 554876338 /nfs/dbraw/zinc/87/63/38/554876338.db2.gz KRJBDAVRCQBWAO-NGMMDHHISA-N 0 0 464.547 4.491 50 10 JICARN O=C1N=C(c2ccccc2)C(c2nc3ccccc3[nH]2)[C@@H](c2ccc(N3CCOCC3)cc2)N1 ZINC000009090755 554891682 /nfs/dbraw/zinc/89/16/82/554891682.db2.gz WZNYWRTXYQQCEL-RUZDIDTESA-N 0 0 451.530 4.322 50 10 JICARN COc1ccc(N2CCN(C(=O)c3ccc(C[S@@](=O)Cc4ccccc4Cl)o3)CC2)cc1 ZINC000009117920 554907490 /nfs/dbraw/zinc/90/74/90/554907490.db2.gz IHEXMZLSDQICOY-JGCGQSQUSA-N 0 0 472.994 4.353 50 10 JICARN COc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000009190512 554962686 /nfs/dbraw/zinc/96/26/86/554962686.db2.gz BHALOHGXDQSXLQ-HIHWOFHQSA-N 0 0 487.516 4.476 50 10 JICARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5cccnc5)SC4=NC3=O)c2C)cc1 ZINC000009233184 555005948 /nfs/dbraw/zinc/00/59/48/555005948.db2.gz UFUTWZUBRWYGQG-JXOFPYFMSA-N 0 0 456.531 4.165 50 10 JICARN Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000009264990 555040332 /nfs/dbraw/zinc/04/03/32/555040332.db2.gz RGKOOMATFPFUFD-LDADJPATSA-N 0 0 450.951 4.282 50 10 JICARN CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(C)c3)N(CC(=O)OC)C2=S)cc1 ZINC000009296103 555072721 /nfs/dbraw/zinc/07/27/21/555072721.db2.gz IOGWBLKRWNEBKJ-KQWNVCNZSA-N 0 0 479.602 4.142 50 10 JICARN CN(C)c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009456646 555226226 /nfs/dbraw/zinc/22/62/26/555226226.db2.gz SWMWEYGZEYUWOL-QGZVFWFLSA-N 0 0 463.024 4.450 50 10 JICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009469865 555253121 /nfs/dbraw/zinc/25/31/21/555253121.db2.gz JRTHGJGNOOKQMI-DEOSSOPVSA-N 0 0 451.523 4.261 50 10 JICARN CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1 ZINC000013141752 555339349 /nfs/dbraw/zinc/33/93/49/555339349.db2.gz ONOUYQJJEUSQQH-UHFFFAOYSA-N 0 0 486.565 4.303 50 10 JICARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)c2C)cc1 ZINC000009634811 555340648 /nfs/dbraw/zinc/34/06/48/555340648.db2.gz UDEWNGICNCZLPY-MUUNZHRXSA-N 0 0 487.556 4.007 50 10 JICARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)CC2)cc1 ZINC000009635149 555341694 /nfs/dbraw/zinc/34/16/94/555341694.db2.gz XGZXBLLYAOMYQH-UHFFFAOYSA-N 0 0 491.642 4.445 50 10 JICARN COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000009664618 555374167 /nfs/dbraw/zinc/37/41/67/555374167.db2.gz QPAUNFRZKYTINY-UHFFFAOYSA-N 0 0 494.297 4.029 50 10 JICARN O=c1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2cc(O)c(O)cc2o1 ZINC000009670279 555386941 /nfs/dbraw/zinc/38/69/41/555386941.db2.gz LDTCDNAGOQJAAG-UHFFFAOYSA-N 0 0 476.485 4.394 50 10 JICARN CCNc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)cc1[N+](=O)[O-] ZINC000013522441 555486246 /nfs/dbraw/zinc/48/62/46/555486246.db2.gz IXAOGLIUFUTIPX-UHFFFAOYSA-N 0 0 479.489 4.245 50 10 JICARN COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000009846946 555547059 /nfs/dbraw/zinc/54/70/59/555547059.db2.gz PQALTSVOMXKWNR-WQRHYEAKSA-N 0 0 456.292 4.113 50 10 JICARN COc1ccc(N2CCN(C(=O)c3sc4ncnc(N5CCCC[C@H]5C)c4c3C)CC2)cc1 ZINC000010013278 555594285 /nfs/dbraw/zinc/59/42/85/555594285.db2.gz IAMRHDBWKFBCEM-QGZVFWFLSA-N 0 0 465.623 4.350 50 10 JICARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000013752043 555610240 /nfs/dbraw/zinc/61/02/40/555610240.db2.gz DOQJOKJBVJSOPQ-ZHTGWBIJSA-N 0 0 476.627 4.257 50 10 JICARN COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 ZINC000020037509 555611620 /nfs/dbraw/zinc/61/16/20/555611620.db2.gz UBBNPPHUVHTEBH-RAHCNZHMSA-N 0 0 479.514 4.178 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000020060218 555623149 /nfs/dbraw/zinc/62/31/49/555623149.db2.gz MRJIAYAOKOGDKM-QHAWAJNXSA-N 0 0 465.303 4.206 50 10 JICARN COc1cccc(OCCOc2ccc(Br)cc2C=C2SC(=S)NC2=O)c1 ZINC000013899371 555645765 /nfs/dbraw/zinc/64/57/65/555645765.db2.gz DSTDFYKGRNKXKR-YVLHZVERSA-N 0 0 466.378 4.404 50 10 JICARN CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=N)N21 ZINC000020206971 555698107 /nfs/dbraw/zinc/69/81/07/555698107.db2.gz RIKZVXOKVITWCU-OSIMKLFKSA-N 0 0 476.967 4.247 50 10 JICARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=N)S1 ZINC000020208596 555701054 /nfs/dbraw/zinc/70/10/54/555701054.db2.gz ZDVADGNODJQEDN-HTYYESGYSA-N 0 0 490.010 4.067 50 10 JICARN Cc1cc(Br)cc(Cl)c1OCC(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000010906596 555746392 /nfs/dbraw/zinc/74/63/92/555746392.db2.gz KKWZBIKKIYKJFY-UHFFFAOYSA-N 0 0 467.791 4.285 50 10 JICARN Cc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1 ZINC000020356218 555785718 /nfs/dbraw/zinc/78/57/18/555785718.db2.gz GAUZPGXSYGWOSY-YKYBXDQRSA-N 0 0 475.574 4.125 50 10 JICARN O=C(CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)N1CCN(c2ccccc2)CC1 ZINC000011646349 555793726 /nfs/dbraw/zinc/79/37/26/555793726.db2.gz NHXBDEFXOSTWKB-HSZRJFAPSA-N 0 0 462.619 4.170 50 10 JICARN Cc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccc(F)cc1 ZINC000014357658 555797003 /nfs/dbraw/zinc/79/70/03/555797003.db2.gz DIYCYMJCOFFNLT-UHFFFAOYSA-N 0 0 466.553 4.292 50 10 JICARN Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2SC(=S)NC2=O)cc1 ZINC000015746025 555984395 /nfs/dbraw/zinc/98/43/95/555984395.db2.gz WEGBEAAWLTYRAE-DHDCSXOGSA-N 0 0 470.391 4.014 50 10 JICARN COc1ccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCC3CCCCC3)CC2)cc1 ZINC000012543503 556019394 /nfs/dbraw/zinc/01/93/94/556019394.db2.gz SJQCVZGMRASPDA-UHFFFAOYSA-N 0 0 481.662 4.446 50 10 JICARN Cc1cc(C(=O)COC(=O)c2cccnc2-n2cncn2)c(C)n1-c1ccc(OC(F)(F)F)cc1 ZINC000012564349 556060115 /nfs/dbraw/zinc/06/01/15/556060115.db2.gz ZBHBTGPHIGPJBH-UHFFFAOYSA-N 0 0 485.422 4.008 50 10 JICARN CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3C)ccc21 ZINC000015962026 556093190 /nfs/dbraw/zinc/09/31/90/556093190.db2.gz WTAXWHKRKCFMDY-UHFFFAOYSA-N 0 0 452.668 4.299 50 10 JICARN CCOCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3F)C2=O)SC1=S ZINC000016805615 556161320 /nfs/dbraw/zinc/16/13/20/556161320.db2.gz XKFHZNXYXAXJLP-VXPUYCOJSA-N 0 0 456.564 4.371 50 10 JICARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(F)c(F)c2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914259 556178261 /nfs/dbraw/zinc/17/82/61/556178261.db2.gz MPQWGOGIOYQTOG-SANMLTNESA-N 0 0 482.550 4.463 50 10 JICARN COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1OC ZINC000016914556 556178685 /nfs/dbraw/zinc/17/86/85/556178685.db2.gz QKRQAIKWCKUMPW-AREMUKBSSA-N 0 0 488.632 4.063 50 10 JICARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1C ZINC000017053084 556213621 /nfs/dbraw/zinc/21/36/21/556213621.db2.gz ZYWWFKDLFVTDEL-HHHXNRCGSA-N 0 0 463.647 4.447 50 10 JICARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000017245254 556245992 /nfs/dbraw/zinc/24/59/92/556245992.db2.gz BFFMTTKIBKHFGG-QGZVFWFLSA-N 0 0 488.565 4.277 50 10 JICARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1 ZINC000027019364 556270237 /nfs/dbraw/zinc/27/02/37/556270237.db2.gz CRCBQJZOOCQDKC-JCMHNJIXSA-N 0 0 471.586 4.015 50 10 JICARN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1I ZINC000027439917 556278466 /nfs/dbraw/zinc/27/84/66/556278466.db2.gz BGGJTSCMJBDASQ-UHFFFAOYSA-N 0 0 453.235 4.319 50 10 JICARN CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)CC1 ZINC000027515432 556282140 /nfs/dbraw/zinc/28/21/40/556282140.db2.gz RAJXKMYYSHZUBG-WOJGMQOQSA-N 0 0 450.347 4.388 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2Cl)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000018116350 556289584 /nfs/dbraw/zinc/28/95/84/556289584.db2.gz UHVJJAGZCZAETN-FKBYEOEOSA-N 0 0 471.896 4.344 50 10 JICARN COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2OC)c1 ZINC000027572610 556298845 /nfs/dbraw/zinc/29/88/45/556298845.db2.gz DOTFJUWQFHPSJG-HRXHUYTNSA-N 0 0 465.531 4.329 50 10 JICARN CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]23)cc1 ZINC000018182605 556300073 /nfs/dbraw/zinc/30/00/73/556300073.db2.gz PQCDRZGHTNVNDA-VABKMULXSA-N 0 0 469.468 4.083 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1Cl)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000018322404 556319356 /nfs/dbraw/zinc/31/93/56/556319356.db2.gz YGRJJJNHFZCUEP-UFYCRDLUSA-N 0 0 484.335 4.427 50 10 JICARN C[C@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)C1 ZINC000028467516 556334024 /nfs/dbraw/zinc/33/40/24/556334024.db2.gz BQRYIMYOMVVOOV-BDLQZBCKSA-N 0 0 480.615 4.171 50 10 JICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N[C@H]1CCOc2ccccc21 ZINC000019352913 556343652 /nfs/dbraw/zinc/34/36/52/556343652.db2.gz FKWKLLLWNOSOGP-SFHVURJKSA-N 0 0 451.548 4.073 50 10 JICARN Cc1cc(C(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)c(C)n1-c1ccc2c(c1)CCC2 ZINC000019356293 556344662 /nfs/dbraw/zinc/34/46/62/556344662.db2.gz ZKRMBSARPOKWAI-UHFFFAOYSA-N 0 0 477.586 4.135 50 10 JICARN COc1ccccc1/C=C1\SC(=S)N([C@@H](C)C(=O)NCCc2c[nH]c3ccccc23)C1=O ZINC000054360696 569590150 /nfs/dbraw/zinc/59/01/50/569590150.db2.gz TYCFIBNBTKJLQL-MNAFEPAFSA-N 0 0 465.600 4.125 50 10 JICARN COc1ccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000057015860 569593941 /nfs/dbraw/zinc/59/39/41/569593941.db2.gz QGDJDJHPIKVYOH-DFBJGRDBSA-N 0 0 465.619 4.447 50 10 JICARN COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cc(Cl)ccc5O)CC4)c3C2=O)cc1 ZINC000064103391 569616432 /nfs/dbraw/zinc/61/64/32/569616432.db2.gz HAYXZNNLFKXJPF-UHFFFAOYSA-N 0 0 491.975 4.173 50 10 JICARN COc1cc(/C=C2/C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000034889745 569669156 /nfs/dbraw/zinc/66/91/56/569669156.db2.gz XXGCRKNTAJHSOX-NTCRLEKGSA-N 0 0 490.607 4.013 50 10 JICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298312 569670717 /nfs/dbraw/zinc/67/07/17/569670717.db2.gz RJMUHHCYXBVSQI-JOCHJYFZSA-N 0 0 451.567 4.490 50 10 biogenic JICARN COc1ccc(N2CN=C3S[C@@H](CC(=O)Nc4ccc(C)c(C)c4)C(=O)N3C2)cc1Cl ZINC000072333636 569703338 /nfs/dbraw/zinc/70/33/38/569703338.db2.gz OYVHRVWUWQRPGZ-IBGZPJMESA-N 0 0 458.971 4.029 50 10 JICARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc4ccccc4c3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000086076738 569717749 /nfs/dbraw/zinc/71/77/49/569717749.db2.gz HEMQWFQQLNJDHE-UHFFFAOYSA-N 0 0 461.499 4.284 50 10 JICARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000095471033 569723298 /nfs/dbraw/zinc/72/32/98/569723298.db2.gz HVARKFFXFLPRFD-CJLVFECKSA-N 0 0 452.580 4.197 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 ZINC000100163014 569754342 /nfs/dbraw/zinc/75/43/42/569754342.db2.gz MMJCBVOEAPJDIO-HBMCJLEFSA-N 0 0 475.859 4.174 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000100415434 569759652 /nfs/dbraw/zinc/75/96/52/569759652.db2.gz GMUFFHJPSWKJKY-HBMCJLEFSA-N 0 0 493.849 4.313 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1F)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000100647695 569766015 /nfs/dbraw/zinc/76/60/15/569766015.db2.gz OQEPCWVNTPCEDO-HBMCJLEFSA-N 0 0 493.849 4.313 50 10 JICARN COc1ccc(CCNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC ZINC000100650567 569766029 /nfs/dbraw/zinc/76/60/29/569766029.db2.gz MQPUWPOUCSHLPN-WYMLVPIESA-N 0 0 476.480 4.295 50 10 JICARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000100676720 569766606 /nfs/dbraw/zinc/76/66/06/569766606.db2.gz WAKYVJKBABUFKL-FKBYEOEOSA-N 0 0 489.886 4.170 50 10 JICARN CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000100725721 569767988 /nfs/dbraw/zinc/76/79/88/569767988.db2.gz KMTNZQVQXLDSLR-MHWRWJLKSA-N 0 0 476.274 4.072 50 10 JICARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101117346 569783461 /nfs/dbraw/zinc/78/34/61/569783461.db2.gz RZYWYUIXWDWFIH-BHDDXSALSA-N 0 0 471.896 4.344 50 10 JICARN CCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCSCC2)SC1=S ZINC000102437540 569813080 /nfs/dbraw/zinc/81/30/80/569813080.db2.gz OABTYMSOEZRSRE-BMRADRMJSA-N 0 0 474.677 4.029 50 10 JICARN Cc1cc(C(=O)COC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)c(C)n1-c1ccccc1 ZINC000040059664 569815168 /nfs/dbraw/zinc/81/51/68/569815168.db2.gz STSQYSWXOFCLBB-IBGZPJMESA-N 0 0 450.560 4.434 50 10 JICARN CN(C)c1ccc(CN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)C2CC2)cc1 ZINC000040153719 569820579 /nfs/dbraw/zinc/82/05/79/569820579.db2.gz WVCPBTFWMWKIDI-NRFANRHFSA-N 0 0 460.500 4.023 50 10 JICARN COc1cc(/C=C2\C(=O)N=C3SC=C(C)N3C2=N)ccc1OCCOc1ccc(NC(C)=O)cc1 ZINC000049669452 569849985 /nfs/dbraw/zinc/84/99/85/569849985.db2.gz ZMLLKEMGBSLEKQ-JRRXTTBFSA-N 0 0 492.557 4.278 50 10 JICARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000136318818 569864610 /nfs/dbraw/zinc/86/46/10/569864610.db2.gz CTSDDQDYGXRWQH-PCCBWWKXSA-N 0 0 465.303 4.206 50 10 JICARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@@H]23)cc1 ZINC000169683218 569871070 /nfs/dbraw/zinc/87/10/70/569871070.db2.gz GUHDCRVUMJEXGI-SMIHKQSGSA-N 0 0 465.505 4.307 50 10 JICARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C(=O)OC(C)(C)C)CC4)c23)cc1OC ZINC000218457163 569883323 /nfs/dbraw/zinc/88/33/23/569883323.db2.gz DGYGZSINDQCHMX-UHFFFAOYSA-N 0 0 496.560 4.439 50 10 JICARN Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000248083661 570073744 /nfs/dbraw/zinc/07/37/44/570073744.db2.gz VXWVITFSEODFPM-CPJSRVTESA-N 0 0 463.603 4.295 50 10 JICARN COC(=O)C[C@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21 ZINC000263586173 570171655 /nfs/dbraw/zinc/17/16/55/570171655.db2.gz QVYPVPROGDCBDQ-SFHVURJKSA-N 0 0 472.497 4.160 50 10 JICARN