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=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000631710 193864017 /nfs/dbraw/zinc/86/40/17/193864017.db2.gz FKSSSKXNNNGWPQ-CNSVBDKNSA-N 0 0 450.516 2.425 50 0 JEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 ZINC000001063794 194013116 /nfs/dbraw/zinc/01/31/16/194013116.db2.gz NVOICTGGCVIWSJ-UHFFFAOYSA-N 0 0 472.878 2.457 50 0 JEAARN Cn1c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000001071624 194016290 /nfs/dbraw/zinc/01/62/90/194016290.db2.gz AHNSLQMJNUZTRE-UHFFFAOYSA-N 0 0 459.547 2.162 50 0 JEAARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2 ZINC000001125556 194035778 /nfs/dbraw/zinc/03/57/78/194035778.db2.gz BPUSBUBSWMOESR-ZDUSSCGKSA-N 0 0 453.520 2.380 50 0 JEAARN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NCCc2ccccc2)c(OC)c1 ZINC000001126802 194036740 /nfs/dbraw/zinc/03/67/40/194036740.db2.gz JDXWSGVFXNYZQD-JOCHJYFZSA-N 0 0 453.495 2.234 50 0 JEAARN Cc1c(NC(=O)CNS(=O)(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001113807 194028683 /nfs/dbraw/zinc/02/86/83/194028683.db2.gz SJIXCQLIUYHKCI-UHFFFAOYSA-N 0 0 479.356 2.164 50 0 JEAARN COc1cc(C(=O)N[C@@H](NC(=S)N2CCOCC2)C(Cl)(Cl)Cl)cc(OC)c1OC ZINC000001187865 194065191 /nfs/dbraw/zinc/06/51/91/194065191.db2.gz RQZMTKFNSXYMJZ-HNNXBMFYSA-N 0 0 486.805 2.345 50 0 JEAARN CCOC(=O)Cc1ccc(-n2c(-c3ccc(OC)cc3)cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 ZINC000001423538 194118529 /nfs/dbraw/zinc/11/85/29/194118529.db2.gz NNWSYFQJVCPYNX-UHFFFAOYSA-N 0 0 487.516 2.457 50 0 JEAARN COc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2C[C@@H](O)c2ccccc2)cc1OC ZINC000001444551 194122320 /nfs/dbraw/zinc/12/23/20/194122320.db2.gz PACZZEGCIQXKKV-GOSISDBHSA-N 0 0 475.505 2.104 50 0 JEAARN Cc1c(NC(=O)C(=O)NCCNc2ccccc2Br)c(=O)n(-c2ccccc2)n1C ZINC000001853955 194150089 /nfs/dbraw/zinc/15/00/89/194150089.db2.gz CEANHXJFGZUHQI-UHFFFAOYSA-N 0 0 472.343 2.414 50 0 JEAARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccccc3)sc2=C(C(=O)OC(C)C)[C@@H]1c1ccccc1 ZINC000001830923 194148028 /nfs/dbraw/zinc/14/80/28/194148028.db2.gz HZZZTNSAKLMXEQ-RMWKRFJVSA-N 0 0 490.581 2.329 50 0 JEAARN COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)C(=O)N3)cc1 ZINC000001887522 194152556 /nfs/dbraw/zinc/15/25/56/194152556.db2.gz SHYBMGAMYPXAGA-FQEVSTJZSA-N 0 0 494.813 2.328 50 0 JEAARN CCOC(=O)C1=c2s/c(=C\c3cccs3)c(=O)n2C(N)=C(C(=O)OCC)[C@H]1c1cccs1 ZINC000002234341 194158662 /nfs/dbraw/zinc/15/86/62/194158662.db2.gz BMBQXCMFLGSXOJ-QKXCFHHRSA-N 0 0 488.612 2.063 50 0 JEAARN CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S@@](=O)C2 ZINC000002456855 194161479 /nfs/dbraw/zinc/16/14/79/194161479.db2.gz PNQKENDTPBNCAU-LJAQVGFWSA-N 0 0 450.586 2.437 50 0 JEAARN COc1ccc(OC)c(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000002928702 194172586 /nfs/dbraw/zinc/17/25/86/194172586.db2.gz CVPGNJJIFVTSBG-HNNXBMFYSA-N 0 0 495.579 2.187 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1cccc(C(C)=O)c1 ZINC000002928715 194172658 /nfs/dbraw/zinc/17/26/58/194172658.db2.gz NUVSOOZXEMSSFC-KRWDZBQOSA-N 0 0 477.564 2.373 50 0 JEAARN COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1 ZINC000002975771 194191004 /nfs/dbraw/zinc/19/10/04/194191004.db2.gz TVEIJZHUOANSHM-UHFFFAOYSA-N 0 0 473.551 2.325 50 0 JEAARN CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 ZINC000003007302 194202709 /nfs/dbraw/zinc/20/27/09/194202709.db2.gz PVJQWWCQCRZVCE-UHFFFAOYSA-N 0 0 490.607 2.179 50 0 JEAARN CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)(=O)C2 ZINC000003008443 194202934 /nfs/dbraw/zinc/20/29/34/194202934.db2.gz XJAGIGZYBFPBJF-UHFFFAOYSA-N 0 0 480.612 2.493 50 0 JEAARN CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1 ZINC000003042872 194215664 /nfs/dbraw/zinc/21/56/64/194215664.db2.gz TYYQXXRKZOGXOI-UHFFFAOYSA-N 0 0 451.479 2.446 50 0 JEAARN Cc1ccc(N(C(=O)NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000003172863 194234302 /nfs/dbraw/zinc/23/43/02/194234302.db2.gz APDCSZWZWGYNPC-UHFFFAOYSA-N 0 0 480.568 2.487 50 0 JEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccco1 ZINC000003239940 194248122 /nfs/dbraw/zinc/24/81/22/194248122.db2.gz UPRJULRFEWRHNS-UHFFFAOYSA-N 0 0 454.504 2.500 50 0 JEAARN O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003267584 194257240 /nfs/dbraw/zinc/25/72/40/194257240.db2.gz AVOJEMWWWNAPER-UHFFFAOYSA-N 0 0 484.621 2.088 50 0 JEAARN C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2 ZINC000003302804 194273507 /nfs/dbraw/zinc/27/35/07/194273507.db2.gz GVHBLELUCWTPKL-UZLBHIALSA-N 0 0 487.500 2.478 50 0 JEAARN CCc1cccc(C)c1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O ZINC000003314646 194278092 /nfs/dbraw/zinc/27/80/92/194278092.db2.gz FFFXOELLFRXPEF-VBKZILBWSA-N 0 0 468.959 2.420 50 0 JEAARN CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 ZINC000003309946 194276405 /nfs/dbraw/zinc/27/64/05/194276405.db2.gz YIVQLMXGUHZSOG-GOSISDBHSA-N 0 0 455.536 2.375 50 0 JEAARN CCC(CC)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N ZINC000003319306 194280241 /nfs/dbraw/zinc/28/02/41/194280241.db2.gz ZOVQEYYSCDLIEP-UHFFFAOYSA-N 0 0 454.622 2.086 50 0 JEAARN O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC(=O)[C@@H]1COc2ccccc2O1 ZINC000003331615 194285888 /nfs/dbraw/zinc/28/58/88/194285888.db2.gz QRXQPBZPXIMWOT-HNNXBMFYSA-N 0 0 488.905 2.311 50 0 JEAARN O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000003348014 194294490 /nfs/dbraw/zinc/29/44/90/194294490.db2.gz SFQOGUPRUZKCHQ-DNVCBOLYSA-N 0 0 486.575 2.175 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000003348941 194295139 /nfs/dbraw/zinc/29/51/39/194295139.db2.gz WZVDKUDYNIHWBF-GFCCVEGCSA-N 0 0 453.904 2.147 50 0 JEAARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCCC1=O ZINC000003357782 194298590 /nfs/dbraw/zinc/29/85/90/194298590.db2.gz PXTNPLKSIQMQLZ-UHFFFAOYSA-N 0 0 450.900 2.124 50 0 JEAARN CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1 ZINC000003358088 194298835 /nfs/dbraw/zinc/29/88/35/194298835.db2.gz YLWIRZISSASRHP-UHFFFAOYSA-N 0 0 465.601 2.364 50 0 JEAARN CCN(C(=O)COC(=O)c1cc(Br)c(Br)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000003360400 194300121 /nfs/dbraw/zinc/30/01/21/194300121.db2.gz FTHUIVZNWHTFKM-MRVPVSSYSA-N 0 0 489.207 2.466 50 0 JEAARN COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2C2CCCCC2)cc1 ZINC000003360445 194300230 /nfs/dbraw/zinc/30/02/30/194300230.db2.gz GFGJWIJLVUQGJM-UHFFFAOYSA-N 0 0 484.582 2.414 50 0 JEAARN CN(C(=O)COC(=O)c1cc(Br)c(Br)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000003361917 194300902 /nfs/dbraw/zinc/30/09/02/194300902.db2.gz XUMCBQXCAPVANQ-SSDOTTSWSA-N 0 0 475.180 2.075 50 0 JEAARN CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O)[C@@H]1CCS(=O)(=O)C1 ZINC000003363523 194301852 /nfs/dbraw/zinc/30/18/52/194301852.db2.gz AYNZPEXHPKZPOG-GOSISDBHSA-N 0 0 498.557 2.296 50 0 JEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCc2ccccc21 ZINC000003365660 194303312 /nfs/dbraw/zinc/30/33/12/194303312.db2.gz FVJZOENMZGYYKM-MOEXGYKKSA-N 0 0 463.943 2.350 50 0 JEAARN COc1cc(/C=C/C(=O)OCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)ccc1OC(F)F ZINC000003367518 194303995 /nfs/dbraw/zinc/30/39/95/194303995.db2.gz FFMHCSIZXGFPKL-KOEDOTQGSA-N 0 0 463.389 2.336 50 0 JEAARN Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)c(C)c1 ZINC000003371017 194305524 /nfs/dbraw/zinc/30/55/24/194305524.db2.gz LAYGYCCREYTZMD-QGZVFWFLSA-N 0 0 457.581 2.342 50 0 JEAARN Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000003397728 194312148 /nfs/dbraw/zinc/31/21/48/194312148.db2.gz WXWKGPCUXWJWLF-UHFFFAOYSA-N 0 0 460.552 2.458 50 0 JEAARN O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(Cl)cn1 ZINC000003407735 194314344 /nfs/dbraw/zinc/31/43/44/194314344.db2.gz JNSUGBLQIHMMHQ-UHFFFAOYSA-N 0 0 495.941 2.089 50 0 JEAARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCc2ccccc21 ZINC000003427361 194320681 /nfs/dbraw/zinc/32/06/81/194320681.db2.gz JPUOSDJVPIFGNM-UHFFFAOYSA-N 0 0 464.927 2.107 50 0 JEAARN COc1ccc(-c2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)o2)cc1 ZINC000003443346 194326148 /nfs/dbraw/zinc/32/61/48/194326148.db2.gz JDXKYOXAIXDCNV-UHFFFAOYSA-N 0 0 479.518 2.211 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3-c3cc(C)ccc3C)CC2)cc1 ZINC000003445112 194326821 /nfs/dbraw/zinc/32/68/21/194326821.db2.gz QDMCJMRAAXSMKF-UHFFFAOYSA-N 0 0 486.623 2.213 50 0 JEAARN COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1 ZINC000003447088 194327577 /nfs/dbraw/zinc/32/75/77/194327577.db2.gz AKSFPXGBAAYXGQ-HZRUHFOJSA-N 0 0 497.957 2.417 50 0 JEAARN Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C ZINC000003455067 194329629 /nfs/dbraw/zinc/32/96/29/194329629.db2.gz WSQMHLFSDDAPAL-KRWDZBQOSA-N 0 0 458.536 2.426 50 0 JEAARN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O ZINC000003456780 194330116 /nfs/dbraw/zinc/33/01/16/194330116.db2.gz WNBYQRCOZUWTMM-NRFANRHFSA-N 0 0 458.858 2.227 50 0 JEAARN O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003421437 194318850 /nfs/dbraw/zinc/31/88/50/194318850.db2.gz XBYUDMNELQXFDJ-HSZRJFAPSA-N 0 0 453.520 2.047 50 0 JEAARN COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)n1 ZINC000003421609 194318911 /nfs/dbraw/zinc/31/89/11/194318911.db2.gz HBYJHQMBKIRYCD-UHFFFAOYSA-N 0 0 486.506 2.399 50 0 JEAARN Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1C ZINC000003626793 194343295 /nfs/dbraw/zinc/34/32/95/194343295.db2.gz ZRXJYFYVSTVGGD-NRFANRHFSA-N 0 0 476.386 2.421 50 0 JEAARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NC(=O)NCc1ccco1 ZINC000003480488 194331931 /nfs/dbraw/zinc/33/19/31/194331931.db2.gz FJDSKLLZOWFKRX-UHFFFAOYSA-N 0 0 465.557 2.195 50 0 JEAARN CCCn1nc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O ZINC000003485438 194332175 /nfs/dbraw/zinc/33/21/75/194332175.db2.gz UOWQUSJITMDOPY-UHFFFAOYSA-N 0 0 466.450 2.083 50 0 JEAARN COc1ccc(C)cc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000003491570 194332911 /nfs/dbraw/zinc/33/29/11/194332911.db2.gz IOENMVRNXBNDBZ-UHFFFAOYSA-N 0 0 456.484 2.191 50 0 JEAARN COCCn1c(=O)c2ccccc2nc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000003493548 194333184 /nfs/dbraw/zinc/33/31/84/194333184.db2.gz IBZZQDDZMCEWPN-UHFFFAOYSA-N 0 0 470.507 2.255 50 0 JEAARN CCCCn1c(N)c(N(CC)C(=O)c2cccc(I)c2)c(=O)[nH]c1=O ZINC000003528693 194335409 /nfs/dbraw/zinc/33/54/09/194335409.db2.gz TWJLYHFIXPBESV-UHFFFAOYSA-N 0 0 456.284 2.190 50 0 JEAARN O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000003531559 194335644 /nfs/dbraw/zinc/33/56/44/194335644.db2.gz CLPJSUMMNMDKEC-UHFFFAOYSA-N 0 0 467.279 2.470 50 0 JEAARN CCCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000003544726 194336539 /nfs/dbraw/zinc/33/65/39/194336539.db2.gz DTVNTKSHVMYWOJ-UHFFFAOYSA-N 0 0 457.560 2.035 50 0 JEAARN O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000003622571 194342584 /nfs/dbraw/zinc/34/25/84/194342584.db2.gz DOWVWAGVDWGDKC-QFIPXVFZSA-N 0 0 472.423 2.044 50 0 JEAARN CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 ZINC000003641304 194347293 /nfs/dbraw/zinc/34/72/93/194347293.db2.gz RDPUQEVCFXOINS-NRFANRHFSA-N 0 0 492.385 2.203 50 0 JEAARN CCn1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000003958769 194367518 /nfs/dbraw/zinc/36/75/18/194367518.db2.gz KANQEDGUMHPYJH-IRXDYDNUSA-N 0 0 461.584 2.160 50 0 JEAARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)N1CCC(C(=O)OCC)CC1 ZINC000004005204 194368908 /nfs/dbraw/zinc/36/89/08/194368908.db2.gz VISCYQMBQPIXRF-UHFFFAOYSA-N 0 0 482.628 2.378 50 0 JEAARN CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 ZINC000004166388 194382195 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CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(OC)c(Br)c(OC)c1 ZINC000012897112 195175818 /nfs/dbraw/zinc/17/58/18/195175818.db2.gz GTMHEKYOWWZAJR-UHFFFAOYSA-N 0 0 457.346 2.446 50 0 JEAARN C[C@@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000012864499 195161035 /nfs/dbraw/zinc/16/10/35/195161035.db2.gz URDVWQDUDWXOFG-GFCCVEGCSA-N 0 0 454.346 2.094 50 0 JEAARN COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)c(OC)c1 ZINC000020643657 195194273 /nfs/dbraw/zinc/19/42/73/195194273.db2.gz BVTAAGYWJSSJGN-UHFFFAOYSA-N 0 0 484.578 2.477 50 0 JEAARN COCCNC(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccco1)n(Cc1ccco1)c2=O ZINC000020644114 195194328 /nfs/dbraw/zinc/19/43/28/195194328.db2.gz IYYGKJFECBQRFI-UHFFFAOYSA-N 0 0 496.545 2.416 50 0 JEAARN O=C(CN1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000012902208 195178124 /nfs/dbraw/zinc/17/81/24/195178124.db2.gz LTWRMOLQPIAYAC-IBGZPJMESA-N 0 0 477.439 2.450 50 0 JEAARN O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000012907188 195180250 /nfs/dbraw/zinc/18/02/50/195180250.db2.gz CZQGDXUWUDOBMF-HSZRJFAPSA-N 0 0 499.589 2.128 50 0 JEAARN O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1I ZINC000020604454 195180632 /nfs/dbraw/zinc/18/06/32/195180632.db2.gz LHEGLQXCGJRPIY-UHFFFAOYSA-N 0 0 499.374 2.173 50 0 JEAARN C[C@]12C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N1CCc1c3ccccc3[nH]c12 ZINC000020609789 195182958 /nfs/dbraw/zinc/18/29/58/195182958.db2.gz UHJBDKHNIRCRPV-MHZLTWQESA-N 0 0 487.560 2.470 50 0 biogenic JEAARN COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21 ZINC000020610252 195183267 /nfs/dbraw/zinc/18/32/67/195183267.db2.gz OQXLDLKOYDBYRU-NVQXNPDNSA-N 0 0 474.561 2.194 50 0 biogenic JEAARN O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 ZINC000020614669 195186924 /nfs/dbraw/zinc/18/69/24/195186924.db2.gz LKYJJDYSGNODNO-RHSMWYFYSA-N 0 0 456.973 2.328 50 0 JEAARN O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 ZINC000020614665 195186969 /nfs/dbraw/zinc/18/69/69/195186969.db2.gz LKYJJDYSGNODNO-WMLDXEAASA-N 0 0 456.973 2.328 50 0 JEAARN O=C(CNC(=O)c1ccccc1)NCC1CCC(C(=O)N2CCN(CCc3ccccn3)CC2)CC1 ZINC000020622195 195190395 /nfs/dbraw/zinc/19/03/95/195190395.db2.gz KARHOAOLRHIAJM-UHFFFAOYSA-N 0 0 491.636 2.121 50 0 JEAARN COc1cc(C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)cc(OC)c1OC ZINC000020675147 195200100 /nfs/dbraw/zinc/20/01/00/195200100.db2.gz IBHPCZMSYWFDCF-UHFFFAOYSA-N 0 0 457.527 2.417 50 0 JEAARN COc1ccc(OCCN2CCN(CC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1 ZINC000020682105 195204151 /nfs/dbraw/zinc/20/41/51/195204151.db2.gz UOMCALHXMAITFM-UHFFFAOYSA-N 0 0 482.002 2.387 50 0 JEAARN O=C(CN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)NCc1ccc2c(c1)OCO2 ZINC000020808746 195228932 /nfs/dbraw/zinc/22/89/32/195228932.db2.gz MJZUSLZKPYCRID-UHFFFAOYSA-N 0 0 494.470 2.186 50 0 JEAARN Cc1ccc2c(c1)N(C(=O)CN1C(=O)N(c3cc(C)cc(C)c3)[C@H]3CS(=O)(=O)C[C@H]31)CCO2 ZINC000020848522 195230554 /nfs/dbraw/zinc/23/05/54/195230554.db2.gz BMOXLUCNHCYVPZ-RTWAWAEBSA-N 0 0 469.563 2.445 50 0 JEAARN Cc1ccc2c(c1)N(C(=O)CN1C(=O)N(c3cc(C)cc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]31)CCO2 ZINC000020848531 195230597 /nfs/dbraw/zinc/23/05/97/195230597.db2.gz BMOXLUCNHCYVPZ-LEWJYISDSA-N 0 0 469.563 2.445 50 0 JEAARN COc1ccccc1CNC(=O)c1cnccc1C(=O)N[C@H](C)C(=O)NCc1ccccc1OC ZINC000020736282 195213077 /nfs/dbraw/zinc/21/30/77/195213077.db2.gz PVZWRRMELYZLLS-QGZVFWFLSA-N 0 0 476.533 2.464 50 0 JEAARN CCOC(CNC(=O)c1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1C)OCC ZINC000020756314 195215957 /nfs/dbraw/zinc/21/59/57/195215957.db2.gz GLMVQQFTTLTDIW-UHFFFAOYSA-N 0 0 464.588 2.154 50 0 JEAARN CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4cccnc4)CC3)cc21 ZINC000020762197 195218594 /nfs/dbraw/zinc/21/85/94/195218594.db2.gz NHXBVPWRNZNOGZ-UHFFFAOYSA-N 0 0 486.594 2.228 50 0 JEAARN COc1cc2ncn(CC(=O)NCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)c2cc1OC ZINC000020762292 195218666 /nfs/dbraw/zinc/21/86/66/195218666.db2.gz QSECQCQTGVAWMG-UHFFFAOYSA-N 0 0 497.939 2.024 50 0 biogenic JEAARN Cc1cc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)ccc1F ZINC000020853185 195231503 /nfs/dbraw/zinc/23/15/03/195231503.db2.gz YSOOPGQBYBULGA-UHFFFAOYSA-N 0 0 460.531 2.476 50 0 JEAARN O=C(NCCCN1CCOCC1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000020765850 195220998 /nfs/dbraw/zinc/22/09/98/195220998.db2.gz NSKJKSMUFRCYBR-UHFFFAOYSA-N 0 0 458.024 2.263 50 0 JEAARN CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3OC)CC2)cc1 ZINC000020766868 195222191 /nfs/dbraw/zinc/22/21/91/195222191.db2.gz KDOOUEQJXLHUPL-UHFFFAOYSA-N 0 0 456.543 2.297 50 0 JEAARN CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N(C)Cc4nonc4C)CC3)cc2)CC1 ZINC000020784460 195225283 /nfs/dbraw/zinc/22/52/83/195225283.db2.gz DQTJRKQHZSNHKN-UHFFFAOYSA-N 0 0 470.574 2.393 50 0 JEAARN O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc21)N1CCN(Cc2ccccc2)CC1 ZINC000020856401 195232004 /nfs/dbraw/zinc/23/20/04/195232004.db2.gz NOJJYNHCBDXZRJ-IBGZPJMESA-N 0 0 471.608 2.189 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)cc1 ZINC000020858277 195232647 /nfs/dbraw/zinc/23/26/47/195232647.db2.gz FOTIUZWFZHIYKD-SFHVURJKSA-N 0 0 466.899 2.309 50 0 JEAARN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC[C@@H](C(=O)NCCN3CCOCC3)C1)nnc2C ZINC000020938716 195254349 /nfs/dbraw/zinc/25/43/49/195254349.db2.gz BQYPKGCRRBVXDT-OAQYLSRUSA-N 0 0 477.613 2.406 50 0 JEAARN Cc1noc2ncnc(N3CCC[C@H](C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)c12 ZINC000020945315 195256729 /nfs/dbraw/zinc/25/67/29/195256729.db2.gz HHBPQRUCTHQMMV-SFHVURJKSA-N 0 0 464.526 2.216 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccc(Cl)cc2)[C@@](C)(C(=O)NCc2ccccc2OC)C1 ZINC000020929857 195250931 /nfs/dbraw/zinc/25/09/31/195250931.db2.gz QVTHMXFFKMUWCH-JOCHJYFZSA-N 0 0 479.986 2.422 50 0 JEAARN Cc1cc2c(cc1S(=O)(=O)[C@@H](C)CC(=O)N1CCN(C3CCCCC3)CC1)OCC(=O)N2 ZINC000020930159 195251088 /nfs/dbraw/zinc/25/10/88/195251088.db2.gz NDCVIPGQWUIVPD-KRWDZBQOSA-N 0 0 463.600 2.355 50 0 JEAARN CCc1ccccc1N1C(=O)CN(S(=O)(=O)CC)C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000020929945 195251136 /nfs/dbraw/zinc/25/11/36/195251136.db2.gz CLQQJTVSHKIKBO-HSZRJFAPSA-N 0 0 461.559 2.462 50 0 JEAARN CCc1ccccc1N1C(=O)CN(S(=O)(=O)CC)C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000020929939 195251179 /nfs/dbraw/zinc/25/11/79/195251179.db2.gz CLQQJTVSHKIKBO-QHCPKHFHSA-N 0 0 461.559 2.462 50 0 JEAARN COc1ccc(CC(=O)N2CCN(Cc3noc(CCC(=O)N4CCCCCC4)n3)CC2)cc1OC ZINC000020936700 195253087 /nfs/dbraw/zinc/25/30/87/195253087.db2.gz FQMSSOAAJVTUFF-UHFFFAOYSA-N 0 0 499.612 2.309 50 0 JEAARN O=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)s2)n[nH]1 ZINC000020984929 195260445 /nfs/dbraw/zinc/26/04/45/195260445.db2.gz JNFHIQXXJPUKQI-UHFFFAOYSA-N 0 0 477.587 2.128 50 0 JEAARN CCOC(=O)c1cn(CC(=O)NCCc2ccc(OC)c(OC)c2)c2nc(C)ccc2c1=O ZINC000020986364 195260732 /nfs/dbraw/zinc/26/07/32/195260732.db2.gz JTNBQBSVGMTOAA-UHFFFAOYSA-N 0 0 453.495 2.258 50 0 JEAARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1OC ZINC000020994121 195263191 /nfs/dbraw/zinc/26/31/91/195263191.db2.gz JPXSIORCRAUAEA-UHFFFAOYSA-N 0 0 461.496 2.178 50 0 JEAARN O=C([C@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1)N1CCN(c2ccccn2)CC1 ZINC000021028059 195269176 /nfs/dbraw/zinc/26/91/76/195269176.db2.gz YHLVEBSQABNDJZ-KRWDZBQOSA-N 0 0 455.588 2.015 50 0 JEAARN COc1ccc(CNC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 ZINC000021031512 195269690 /nfs/dbraw/zinc/26/96/90/195269690.db2.gz DHRLVIHQBYUIPS-UHFFFAOYSA-N 0 0 471.579 2.465 50 0 JEAARN CCOC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCC(C)CC2)CC1 ZINC000021030262 195269790 /nfs/dbraw/zinc/26/97/90/195269790.db2.gz GBGPYQNATSECRF-UHFFFAOYSA-N 0 0 453.605 2.478 50 0 JEAARN CCN(C(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1 ZINC000021050334 195272773 /nfs/dbraw/zinc/27/27/73/195272773.db2.gz LSZXGAFMLWXUPI-UHFFFAOYSA-N 0 0 475.592 2.199 50 0 JEAARN O=C(C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCC2(CC1)OCCO2 ZINC000021109577 195277081 /nfs/dbraw/zinc/27/70/81/195277081.db2.gz HEDDULDKPGWWFE-JGCGQSQUSA-N 0 0 454.552 2.277 50 0 JEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCc2ccccc2C1 ZINC000021112021 195277589 /nfs/dbraw/zinc/27/75/89/195277589.db2.gz URRBGVFAZWXBDI-UHFFFAOYSA-N 0 0 453.564 2.239 50 0 JEAARN COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(OC)c1 ZINC000021111797 195277657 /nfs/dbraw/zinc/27/76/57/195277657.db2.gz CHGFEDSFMDPPPC-UHFFFAOYSA-N 0 0 473.551 2.310 50 0 JEAARN COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 ZINC000021112319 195277682 /nfs/dbraw/zinc/27/76/82/195277682.db2.gz CDUFYEINHUQFIS-UHFFFAOYSA-N 0 0 471.535 2.079 50 0 JEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1ccc2c(c1)OCCO2 ZINC000021112204 195277706 /nfs/dbraw/zinc/27/77/06/195277706.db2.gz AAJNOYJLAHSIPU-UHFFFAOYSA-N 0 0 471.535 2.064 50 0 JEAARN CCCCN(C(=O)CSc1nnc(Cc2ccccc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000021125316 195280636 /nfs/dbraw/zinc/28/06/36/195280636.db2.gz LVMBKVVLDCHRPC-UHFFFAOYSA-N 0 0 472.571 2.428 50 0 JEAARN CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000021280776 195293029 /nfs/dbraw/zinc/29/30/29/195293029.db2.gz APVAVWPWXFJPPR-UHFFFAOYSA-N 0 0 485.518 2.255 50 0 JEAARN CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2O)c1 ZINC000021329571 195294396 /nfs/dbraw/zinc/29/43/96/195294396.db2.gz AKLMWVHZJNJGGC-YOEHRIQHSA-N 0 0 462.572 2.427 50 0 JEAARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3cccs3)cc2)C1 ZINC000021339042 195294972 /nfs/dbraw/zinc/29/49/72/195294972.db2.gz MAVNDOYGXJUSOJ-HNNXBMFYSA-N 0 0 471.626 2.428 50 0 JEAARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3cccs3)cc2)C1 ZINC000021339041 195295075 /nfs/dbraw/zinc/29/50/75/195295075.db2.gz MAVNDOYGXJUSOJ-OAHLLOKOSA-N 0 0 471.626 2.428 50 0 JEAARN COc1cccc(NC(=O)[C@@H](OC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c2ccccc2)c1 ZINC000021443122 195301492 /nfs/dbraw/zinc/30/14/92/195301492.db2.gz ZYCOVGFSZLILBG-QHCPKHFHSA-N 0 0 486.484 2.427 50 0 JEAARN COc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccco3)[C@](C)(C(=O)NCc3ccccc3)C2)cc1 ZINC000021528573 195306952 /nfs/dbraw/zinc/30/69/52/195306952.db2.gz JLZRNEZHUILRFC-VWLOTQADSA-N 0 0 497.573 2.396 50 0 JEAARN CCCN1C(=O)CN(S(=O)(=O)c2ccc(OC)cc2)C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021528887 195307422 /nfs/dbraw/zinc/30/74/22/195307422.db2.gz CWIQKLFQSRCKAK-HSZRJFAPSA-N 0 0 477.558 2.152 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(Cc2cccc(C)c2)[C@](C)(C(=O)NCc2ccc(F)cc2)C1 ZINC000021528912 195307467 /nfs/dbraw/zinc/30/74/67/195307467.db2.gz OINQAAXOVQECOH-QHCPKHFHSA-N 0 0 461.559 2.203 50 0 JEAARN CCOc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(C)cc2)cc1 ZINC000021529088 195307855 /nfs/dbraw/zinc/30/78/55/195307855.db2.gz UYBNEODJXXKPTB-QHCPKHFHSA-N 0 0 459.568 2.077 50 0 JEAARN Cc1cccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)c1 ZINC000021529272 195308073 /nfs/dbraw/zinc/30/80/73/195308073.db2.gz JVGVLLXATVBLOR-JOCHJYFZSA-N 0 0 463.987 2.327 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3C(=O)CSc4ncccc43)cc2)cc1 ZINC000021530251 195308591 /nfs/dbraw/zinc/30/85/91/195308591.db2.gz 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COC(=O)c1ncn2c1C(=O)N(c1ccc3c(c1)OCO3)[C@@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926330 195334415 /nfs/dbraw/zinc/33/44/15/195334415.db2.gz APMBEBXEQXUIJB-XMMPIXPASA-N 0 0 462.462 2.134 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(Cc1ccc(OC)cc1)[C@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926216 195334434 /nfs/dbraw/zinc/33/44/34/195334434.db2.gz YINYESXVTDRETH-VWLOTQADSA-N 0 0 462.506 2.409 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(Cc1cc(OC)ccc1OC)[C@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926414 195334445 /nfs/dbraw/zinc/33/44/45/195334445.db2.gz XDURXOSPRHJUQV-SANMLTNESA-N 0 0 492.532 2.418 50 0 JEAARN CCOc1ccc(N2C(=O)c3c(C(=O)OC)ncn3C[C@]2(C)C(=O)NCCCOC(C)C)cc1 ZINC000021926610 195334703 /nfs/dbraw/zinc/33/47/03/195334703.db2.gz IGJOWNOSALOPJG-XMMPIXPASA-N 0 0 472.542 2.419 50 0 JEAARN O=C(CCc1nnc(-c2ccccc2)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000021931454 195335369 /nfs/dbraw/zinc/33/53/69/195335369.db2.gz OMOSSJBHKKGMAD-UHFFFAOYSA-N 0 0 456.524 2.007 50 0 JEAARN 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JWYPZDZFGVBOKP-ITICKHJUSA-N 0 0 470.572 2.495 50 0 JEAARN COc1ccc(CCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(C)C3=O)c(OC)c1 ZINC000021875074 523969185 /nfs/dbraw/zinc/96/91/85/523969185.db2.gz OQKAIXMJSLLUSD-AREMUKBSSA-N 0 0 497.596 2.166 50 0 JEAARN COc1ccc(CCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(C)C3=O)cc1OC ZINC000021874686 523969294 /nfs/dbraw/zinc/96/92/94/523969294.db2.gz ZQKINNVKXMFUTL-AREMUKBSSA-N 0 0 497.596 2.166 50 0 JEAARN COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1OC ZINC000016959886 523985152 /nfs/dbraw/zinc/98/51/52/523985152.db2.gz GKLLXONPFBDWSS-UHFFFAOYSA-N 0 0 460.490 2.457 50 0 JEAARN COc1ccc(CCn2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2[O-])cc1OC ZINC000020412265 523985318 /nfs/dbraw/zinc/98/53/18/523985318.db2.gz VGQGFSRKOZSTLS-QFIPXVFZSA-N 0 0 462.506 2.219 50 0 biogenic JEAARN CN1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020358205 523996051 /nfs/dbraw/zinc/99/60/51/523996051.db2.gz OFCMHQLKUNBLPL-UHFFFAOYSA-N 0 0 456.593 2.386 50 0 JEAARN CC[C@H](C)NC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000065152216 524001119 /nfs/dbraw/zinc/00/11/19/524001119.db2.gz WPDUUDAUMDWXMC-HNNXBMFYSA-N 0 0 453.996 2.421 50 0 JEAARN COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 ZINC000027259441 524021932 /nfs/dbraw/zinc/02/19/32/524021932.db2.gz KYDXVRUIVWODOE-UHFFFAOYSA-N 0 0 485.500 2.075 50 0 JEAARN COc1ccc(CN2CCN(C(=O)CCn3cnc4oc(C)c(C)c4c3=O)CC2)c(OC)c1OC ZINC000035378516 524030880 /nfs/dbraw/zinc/03/08/80/524030880.db2.gz XZYAMQHBQSYSDC-UHFFFAOYSA-N 0 0 484.553 2.367 50 0 JEAARN COc1ccc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1F ZINC000022799787 524032085 /nfs/dbraw/zinc/03/20/85/524032085.db2.gz SNCBITPZWLCQPW-UHFFFAOYSA-N 0 0 490.601 2.375 50 0 JEAARN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1C ZINC000012317934 524034118 /nfs/dbraw/zinc/03/41/18/524034118.db2.gz HEZCCIBDIAZNMU-QHCPKHFHSA-N 0 0 450.583 2.351 50 0 JEAARN COc1ccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)c(Cl)c1OC ZINC000014882915 524039866 /nfs/dbraw/zinc/03/98/66/524039866.db2.gz RPRRUIMYSFROGV-UHFFFAOYSA-N 0 0 456.934 2.332 50 0 JEAARN COc1ccc(CN2C[C@@H](C(=O)N3CCN(c4nc5cccnc5s4)CC3)CC2=O)cc1 ZINC000064955303 524040799 /nfs/dbraw/zinc/04/07/99/524040799.db2.gz VWOVEMOFQNJWEH-KRWDZBQOSA-N 0 0 451.552 2.397 50 0 JEAARN COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3cnsn3)CC2=O)cc1 ZINC000014744510 524041312 /nfs/dbraw/zinc/04/13/12/524041312.db2.gz LVQICTZQQJICAF-LJQANCHMSA-N 0 0 453.524 2.012 50 0 JEAARN COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3cnn4cccnc34)CC2=O)cc1 ZINC000014743904 524042780 /nfs/dbraw/zinc/04/27/80/524042780.db2.gz XSDJCCZSBLAYJB-QFIPXVFZSA-N 0 0 486.532 2.203 50 0 JEAARN COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3snnc3C)CC2=O)cc1 ZINC000014749144 524042865 /nfs/dbraw/zinc/04/28/65/524042865.db2.gz ZXNSUMRPONRNLO-FQEVSTJZSA-N 0 0 467.551 2.320 50 0 JEAARN CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1 ZINC000045899404 524075728 /nfs/dbraw/zinc/07/57/28/524075728.db2.gz XKXQLEHWLYOHEG-UHFFFAOYSA-N 0 0 470.529 2.066 50 0 JEAARN CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cc(C)cc4C)c(=O)c3s2)C1 ZINC000033141131 524082023 /nfs/dbraw/zinc/08/20/23/524082023.db2.gz LMIBAKNQYZXWFX-MRXNPFEDSA-N 0 0 468.583 2.379 50 0 JEAARN CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c3s2)C1 ZINC000033141133 524082178 /nfs/dbraw/zinc/08/21/78/524082178.db2.gz HZGFONMDYQAXLV-GFCCVEGCSA-N 0 0 494.499 2.473 50 0 JEAARN Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000016290938 524118336 /nfs/dbraw/zinc/11/83/36/524118336.db2.gz MEIFKUIJXFVZRD-UHFFFAOYSA-N 0 0 465.597 2.493 50 0 JEAARN Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(=O)N3CCOCC3)s2)c1 ZINC000009748152 524134687 /nfs/dbraw/zinc/13/46/87/524134687.db2.gz HOYGSVIBXOULED-UHFFFAOYSA-N 0 0 451.570 2.097 50 0 JEAARN COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N23)c1 ZINC000020411355 524136567 /nfs/dbraw/zinc/13/65/67/524136567.db2.gz HZTPKCHLLXYTCD-JYFHCDHNSA-N 0 0 474.561 2.194 50 0 biogenic JEAARN Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)NC(C)C)c(S(=O)(=O)NC(C)C)c2)c1 ZINC000008598228 524141562 /nfs/dbraw/zinc/14/15/62/524141562.db2.gz QOLAUCZKEWHXSX-UHFFFAOYSA-N 0 0 470.617 2.117 50 0 JEAARN Cc1cccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1 ZINC000036087072 524146750 /nfs/dbraw/zinc/14/67/50/524146750.db2.gz WXLKNKZEXMJIRE-UHFFFAOYSA-N 0 0 474.439 2.242 50 0 JEAARN Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 ZINC000014181464 524202112 /nfs/dbraw/zinc/20/21/12/524202112.db2.gz TYWJCUCOLCITNZ-UHFFFAOYSA-N 0 0 499.699 2.105 50 0 JEAARN Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1O ZINC000018241310 524224277 /nfs/dbraw/zinc/22/42/77/524224277.db2.gz AAPALEFRVAWKQY-UHFFFAOYSA-N 0 0 480.521 2.027 50 0 JEAARN Cc1cc(C)c(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)[nH]1 ZINC000014749864 524228010 /nfs/dbraw/zinc/22/80/10/524228010.db2.gz AMRNIZZBSZMORN-UHFFFAOYSA-N 0 0 488.592 2.231 50 0 JEAARN C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000022791518 524259058 /nfs/dbraw/zinc/25/90/58/524259058.db2.gz MXQOYECMWHMQGC-INIZCTEOSA-N 0 0 466.991 2.011 50 0 JEAARN C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000022786991 524259386 /nfs/dbraw/zinc/25/93/86/524259386.db2.gz HNWDMUKZQHMSAI-PABBZOGXSA-N 0 0 498.649 2.366 50 0 JEAARN COc1ccccc1-c1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000008900004 524281532 /nfs/dbraw/zinc/28/15/32/524281532.db2.gz HWDPTMOFMNCAAY-UHFFFAOYSA-N 0 0 469.567 2.053 50 0 JEAARN COc1ccc(F)c(CNc2cc(C(=O)N3CCC[C@H](C(N)=O)C3)cc(S(=O)(=O)N(C)C)c2)c1 ZINC000014541125 524283800 /nfs/dbraw/zinc/28/38/00/524283800.db2.gz BOEMMAWNBBCNIN-HNNXBMFYSA-N 0 0 492.573 2.034 50 0 JEAARN COc1ccccc1-n1ccn2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2c1=O ZINC000046047037 524305645 /nfs/dbraw/zinc/30/56/45/524305645.db2.gz HUKLHDZAZLWPAU-UHFFFAOYSA-N 0 0 451.464 2.348 50 0 JEAARN COc1ccccc1-n1ccn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2c1=O ZINC000046047054 524306156 /nfs/dbraw/zinc/30/61/56/524306156.db2.gz YLKGMIWRTNNROP-UHFFFAOYSA-N 0 0 465.491 2.391 50 0 JEAARN COc1ccccc1/C=C1\SC(=O)N(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O ZINC000013573581 524322797 /nfs/dbraw/zinc/32/27/97/524322797.db2.gz AXWCTZXJOHHXQX-ATVHPVEESA-N 0 0 461.521 2.408 50 0 JEAARN COc1ccccc1CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000012247200 524379815 /nfs/dbraw/zinc/37/98/15/524379815.db2.gz UPJDEABCBCRJKH-WXVAWEFUSA-N 0 0 492.576 2.498 50 0 JEAARN COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020516180 524474349 /nfs/dbraw/zinc/47/43/49/524474349.db2.gz REOQBMQUMWAMFJ-FQEVSTJZSA-N 0 0 471.579 2.419 50 0 JEAARN Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2)n1 ZINC000002618182 524478582 /nfs/dbraw/zinc/47/85/82/524478582.db2.gz OYSURBJIMLXMDW-UHFFFAOYSA-N 0 0 482.562 2.407 50 0 JEAARN Cc1cccc(Cn2c(=O)c(C(=O)NC[C@@H]3CCCO3)nn(-c3cccc(Cl)c3)c2=O)c1 ZINC000036087467 524491012 /nfs/dbraw/zinc/49/10/12/524491012.db2.gz FKRLAOKBJJEBHB-IBGZPJMESA-N 0 0 454.914 2.313 50 0 JEAARN COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1OC ZINC000020486934 524491507 /nfs/dbraw/zinc/49/15/07/524491507.db2.gz REBBTSNXPBIFHR-UHFFFAOYSA-N 0 0 461.540 2.217 50 0 JEAARN COc1ccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)cc1OC ZINC000035425817 524534349 /nfs/dbraw/zinc/53/43/49/524534349.db2.gz JSXGZQLCLPVWLO-UHFFFAOYSA-N 0 0 480.550 2.253 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3OC)CC2)CC1 ZINC000013153603 524543435 /nfs/dbraw/zinc/54/34/35/524543435.db2.gz WORPANJSHBWCPN-UHFFFAOYSA-N 0 0 466.582 2.481 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000002889360 524545240 /nfs/dbraw/zinc/54/52/40/524545240.db2.gz OXTHGCIXPZPICR-UHFFFAOYSA-N 0 0 457.474 2.341 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)CC1 ZINC000012517359 524545464 /nfs/dbraw/zinc/54/54/64/524545464.db2.gz XGXQKNOXJRSXHM-AREMUKBSSA-N 0 0 462.550 2.300 50 0 JEAARN Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C ZINC000033261929 524547105 /nfs/dbraw/zinc/54/71/05/524547105.db2.gz OFPVWOUEZZJFJA-QFIPXVFZSA-N 0 0 498.605 2.136 50 0 JEAARN COc1ccccc1N1CCN(C(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)CC1 ZINC000064960002 524549233 /nfs/dbraw/zinc/54/92/33/524549233.db2.gz JYBBOLSVJIOGRR-GOSISDBHSA-N 0 0 470.473 2.093 50 0 JEAARN Cc1cccc(N2CCN(C(=O)c3nn(-c4ccc(Cl)cc4)c(=O)n(C)c3=O)C[C@H]2C)c1 ZINC000064966855 524551499 /nfs/dbraw/zinc/55/14/99/524551499.db2.gz YPBSYDUFXRQNFE-MRXNPFEDSA-N 0 0 453.930 2.244 50 0 JEAARN Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NCc4ccc(F)cc4)cc3C(=O)N2C)cc1 ZINC000021877113 524554093 /nfs/dbraw/zinc/55/40/93/524554093.db2.gz YURIJWHJNHVITL-VWLOTQADSA-N 0 0 463.513 2.421 50 0 JEAARN COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)COc2ccc(C(C)C)cc2)CC1 ZINC000008611511 524556458 /nfs/dbraw/zinc/55/64/58/524556458.db2.gz HZDWDZNPAXHUDB-UHFFFAOYSA-N 0 0 475.611 2.466 50 0 JEAARN Cc1ccc(CNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)cc1 ZINC000021876558 524558352 /nfs/dbraw/zinc/55/83/52/524558352.db2.gz IKHQMDXAEBMQFD-RUZDIDTESA-N 0 0 463.513 2.421 50 0 JEAARN Cc1cccc(N2C[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1C ZINC000014122197 524567973 /nfs/dbraw/zinc/56/79/73/524567973.db2.gz RIIATHKTSHHRHZ-QGZVFWFLSA-N 0 0 475.542 2.455 50 0 JEAARN Cc1ccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@](C)(C(=O)NCc2ccccc2)C3)o1 ZINC000064953819 524568222 /nfs/dbraw/zinc/56/82/22/524568222.db2.gz HHTBWGCPFHMMCU-VWLOTQADSA-N 0 0 461.522 2.408 50 0 JEAARN Cc1cc(C)n2nc(SCC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)nc2n1 ZINC000008621692 524569869 /nfs/dbraw/zinc/56/98/69/524569869.db2.gz RZDDYIYENOFQIZ-DHDCSXOGSA-N 0 0 469.552 2.081 50 0 JEAARN Cc1cccc(NC(=O)CCc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)n1 ZINC000021702835 524586902 /nfs/dbraw/zinc/58/69/02/524586902.db2.gz PZGBQLASUXGHGN-UHFFFAOYSA-N 0 0 457.512 2.032 50 0 JEAARN COc1ccc(NC(=O)[C@@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2)cc1 ZINC000016563396 524588436 /nfs/dbraw/zinc/58/84/36/524588436.db2.gz SCQHPIVURKHZTR-NRFANRHFSA-N 0 0 467.503 2.416 50 0 JEAARN COc1ccccc1NC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@@H]2C1=O ZINC000064966422 524595404 /nfs/dbraw/zinc/59/54/04/524595404.db2.gz IJZUFZVRHOODEE-LJQANCHMSA-N 0 0 472.567 2.290 50 0 JEAARN COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000043943764 524608901 /nfs/dbraw/zinc/60/89/01/524608901.db2.gz WPABQHHADIMGJY-UHFFFAOYSA-N 0 0 468.510 2.100 50 0 JEAARN C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C[C@H](C)O1 ZINC000020512846 524648986 /nfs/dbraw/zinc/64/89/86/524648986.db2.gz JKKKLBRIFVZQPX-STQMWFEESA-N 0 0 466.369 2.398 50 0 JEAARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCCC2)c(=O)n3C)c1 ZINC000033281564 524694058 /nfs/dbraw/zinc/69/40/58/524694058.db2.gz SYZBBXUQWHJNGY-UHFFFAOYSA-N 0 0 484.578 2.212 50 0 JEAARN 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COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000006237858 554520362 /nfs/dbraw/zinc/52/03/62/554520362.db2.gz FKSSSKXNNNGWPQ-YMFQVDJJSA-N 0 0 450.516 2.425 50 0 JEAARN CCCc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000006529690 554548908 /nfs/dbraw/zinc/54/89/08/554548908.db2.gz CEBHAADMOOWJFV-UHFFFAOYSA-N 0 0 463.947 2.373 50 0 JEAARN COc1ccc(-n2nnc3c2ncn(CC(=O)N2CCC(Cc4ccccc4)CC2)c3=O)cc1 ZINC000006529810 554548935 /nfs/dbraw/zinc/54/89/35/554548935.db2.gz PRHWOSPTOHXSBT-UHFFFAOYSA-N 0 0 458.522 2.467 50 0 JEAARN O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)N1CCN(c2ccccc2)CC1 ZINC000006577382 554552750 /nfs/dbraw/zinc/55/27/50/554552750.db2.gz HMWRUTIRDGITNQ-QFIPXVFZSA-N 0 0 468.579 2.073 50 0 aggregator JEAARN CCCCCC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC ZINC000008383784 554567024 /nfs/dbraw/zinc/56/70/24/554567024.db2.gz SOTFOKJNYMYWFR-RTBURBONSA-N 0 0 482.599 2.223 50 0 JEAARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(Cc4ccccc4)o3)cc2)CC1 ZINC000008399996 554575029 /nfs/dbraw/zinc/57/50/29/554575029.db2.gz BTZVIYWEIWYFRZ-UHFFFAOYSA-N 0 0 487.607 2.473 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000008425062 554580265 /nfs/dbraw/zinc/58/02/65/554580265.db2.gz DSFYLPLIDWKKJU-PRWBYUBPSA-N 0 0 463.515 2.119 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000008425899 554580658 /nfs/dbraw/zinc/58/06/58/554580658.db2.gz FRBIHCBOMYBTCW-PRWBYUBPSA-N 0 0 466.490 2.473 50 0 JEAARN CCOC(=O)c1c(C)c(C)sc1NC(=S)NC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000008432859 554586474 /nfs/dbraw/zinc/58/64/74/554586474.db2.gz VSPVKBZENHXSEH-HMEQZMJYSA-N 0 0 461.565 2.162 50 0 JEAARN O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCCc1ccc(Cl)cc1 ZINC000008583153 554601050 /nfs/dbraw/zinc/60/10/50/554601050.db2.gz IELPIQYFTMVGRC-UHFFFAOYSA-N 0 0 477.970 2.209 50 0 JEAARN CCc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 ZINC000008583409 554601298 /nfs/dbraw/zinc/60/12/98/554601298.db2.gz TUPMAIISTLIQNN-UHFFFAOYSA-N 0 0 489.619 2.025 50 0 JEAARN CN(CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)S(=O)(=O)c1cccs1 ZINC000008744979 554648298 /nfs/dbraw/zinc/64/82/98/554648298.db2.gz QAVPAUIVFUVPNA-UHFFFAOYSA-N 0 0 469.566 2.079 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCCO3)c(=O)n2Cc1ccccc1 ZINC000008746247 554649281 /nfs/dbraw/zinc/64/92/81/554649281.db2.gz MSQIKGHIWNVPPP-UHFFFAOYSA-N 0 0 460.490 2.472 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc(N)nc(N(C)C)n1)n2CC ZINC000008746418 554649538 /nfs/dbraw/zinc/64/95/38/554649538.db2.gz IBGRJCXPCOXOOS-UHFFFAOYSA-N 0 0 464.621 2.212 50 0 JEAARN C[C@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000008748589 554651234 /nfs/dbraw/zinc/65/12/34/554651234.db2.gz BAHMXYDBKSUGDR-JTQLQIEISA-N 0 0 475.857 2.309 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2C)c1 ZINC000008755326 554657194 /nfs/dbraw/zinc/65/71/94/554657194.db2.gz AHYINBBRKDPQOY-CYBMUJFWSA-N 0 0 457.574 2.175 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 ZINC000008756972 554659216 /nfs/dbraw/zinc/65/92/16/554659216.db2.gz KZYJHXSOSDRDAL-QFIPXVFZSA-N 0 0 494.520 2.401 50 0 JEAARN COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2 ZINC000008765439 554666073 /nfs/dbraw/zinc/66/60/73/554666073.db2.gz KXFZKNNVQMOPGU-CQSZACIVSA-N 0 0 463.552 2.450 50 0 biogenic JEAARN CC[C@@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(C)on1 ZINC000008771752 554671857 /nfs/dbraw/zinc/67/18/57/554671857.db2.gz MXBRBCBOPQBMQT-OAHLLOKOSA-N 0 0 451.501 2.350 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)CC1 ZINC000008774333 554673217 /nfs/dbraw/zinc/67/32/17/554673217.db2.gz BQELNYOZUPTDHM-AWEZNQCLSA-N 0 0 458.544 2.150 50 0 JEAARN Cn1c2nc(N3CCN(c4cccc(Cl)c4)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000008775144 554673581 /nfs/dbraw/zinc/67/35/81/554673581.db2.gz NBDLTSSHWJSBMO-UHFFFAOYSA-N 0 0 464.957 2.462 50 0 JEAARN O=C([O-])CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000008789872 554682743 /nfs/dbraw/zinc/68/27/43/554682743.db2.gz LSUKOPCXLLUUAX-PBWVOLNLSA-N 0 0 484.306 2.239 50 0 biogenic JEAARN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790212 554683278 /nfs/dbraw/zinc/68/32/78/554683278.db2.gz PFCVEHICCXMSED-NRGSMNHXSA-N 0 0 481.936 2.476 50 0 biogenic JEAARN Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790879 554684060 /nfs/dbraw/zinc/68/40/60/554684060.db2.gz DQMBDTVVPLOFOQ-KKSJDHSTSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN Cc1cc(I)ccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000008815802 554697407 /nfs/dbraw/zinc/69/74/07/554697407.db2.gz WGVKLCKWNSVNAK-UHFFFAOYSA-N 0 0 456.261 2.383 50 0 JEAARN Cc1nn(C)c(C)c1C(=O)C(=O)OCc1ccc(COC(=O)C(=O)c2c(C)nn(C)c2C)cc1 ZINC000008824386 554711486 /nfs/dbraw/zinc/71/14/86/554711486.db2.gz CFXHVHJQXTUJFK-UHFFFAOYSA-N 0 0 466.494 2.239 50 0 JEAARN CC1(C)Cc2cccc(OCC(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c2O1 ZINC000008825004 554712733 /nfs/dbraw/zinc/71/27/33/554712733.db2.gz HQYVOQXUFOGZFE-UHFFFAOYSA-N 0 0 456.451 2.442 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)c1 ZINC000008825674 554714307 /nfs/dbraw/zinc/71/43/07/554714307.db2.gz QMWNNISTQMJUDB-UHFFFAOYSA-N 0 0 473.507 2.097 50 0 JEAARN C[C@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(-n2ccnc2)cc1 ZINC000008826016 554714987 /nfs/dbraw/zinc/71/49/87/554714987.db2.gz JKILFULARWTXMO-AWEZNQCLSA-N 0 0 471.564 2.072 50 0 JEAARN O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000008849216 554746638 /nfs/dbraw/zinc/74/66/38/554746638.db2.gz DGQYAAJFAKYZSR-UHFFFAOYSA-N 0 0 465.457 2.433 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)cc1 ZINC000008850742 554747935 /nfs/dbraw/zinc/74/79/35/554747935.db2.gz SOIHPYIPLYYRDW-UHFFFAOYSA-N 0 0 475.596 2.099 50 0 JEAARN O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000008855741 554751700 /nfs/dbraw/zinc/75/17/00/554751700.db2.gz OUMCAOVYYIPNPR-UHFFFAOYSA-N 0 0 481.590 2.101 50 0 JEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008861032 554757757 /nfs/dbraw/zinc/75/77/57/554757757.db2.gz SKOCVBPJGNYWMO-HSZRJFAPSA-N 0 0 470.551 2.059 50 0 JEAARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000008861470 554758746 /nfs/dbraw/zinc/75/87/46/554758746.db2.gz WVBNAODRKHVULM-XXBNENTESA-N 0 0 473.526 2.203 50 0 JEAARN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccco1 ZINC000008862187 554759745 /nfs/dbraw/zinc/75/97/45/554759745.db2.gz RVKOSWPNESVEFJ-FQEVSTJZSA-N 0 0 485.537 2.293 50 0 JEAARN CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCOC)CCCC3)n1 ZINC000008868083 554761721 /nfs/dbraw/zinc/76/17/21/554761721.db2.gz BFGYEECMFCVXDA-UHFFFAOYSA-N 0 0 487.003 2.492 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008868516 554762185 /nfs/dbraw/zinc/76/21/85/554762185.db2.gz FUZYGWFZUDOWBY-GFCCVEGCSA-N 0 0 478.017 2.205 50 0 JEAARN C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C ZINC000008876833 554772155 /nfs/dbraw/zinc/77/21/55/554772155.db2.gz IKPLKVAJHQNTSE-MTSNRIFQSA-N 0 0 467.591 2.260 50 0 biogenic JEAARN CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(N)=O)CC3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008877109 554772263 /nfs/dbraw/zinc/77/22/63/554772263.db2.gz AHVPNHVSYCOCCN-UHFFFAOYSA-N 0 0 454.523 2.488 50 0 biogenic JEAARN CCn1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=O)c2ccc(C)nc21 ZINC000008882778 554777546 /nfs/dbraw/zinc/77/75/46/554777546.db2.gz ZQPVQNDQBSMPKY-UHFFFAOYSA-N 0 0 454.552 2.013 50 0 JEAARN COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)c1 ZINC000008907403 554800131 /nfs/dbraw/zinc/80/01/31/554800131.db2.gz CXEWKKUKBSBZOQ-ZDUSSCGKSA-N 0 0 461.569 2.253 50 0 JEAARN CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008916670 554811253 /nfs/dbraw/zinc/81/12/53/554811253.db2.gz ZMYCUXBUYMWCOM-CQSZACIVSA-N 0 0 492.406 2.407 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1 ZINC000008917046 554811857 /nfs/dbraw/zinc/81/18/57/554811857.db2.gz QHYVRVVSNFNNIE-UHFFFAOYSA-N 0 0 484.918 2.143 50 0 JEAARN CCCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1 ZINC000008917223 554812097 /nfs/dbraw/zinc/81/20/97/554812097.db2.gz XHMTUXUAVQGRIQ-ODCWNRFASA-N 0 0 478.526 2.436 50 0 JEAARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008924188 554821411 /nfs/dbraw/zinc/82/14/11/554821411.db2.gz WRGPPFOMGYEMAG-HOYKHHGWSA-N 0 0 450.495 2.093 50 0 JEAARN COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)c1 ZINC000008927531 554824881 /nfs/dbraw/zinc/82/48/81/554824881.db2.gz 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CTPZTPUITICSPA-KRWDZBQOSA-N 0 0 493.607 2.411 50 0 JEAARN Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000008985662 554849095 /nfs/dbraw/zinc/84/90/95/554849095.db2.gz OINCIRLUVMBFPS-OAHLLOKOSA-N 0 0 459.572 2.438 50 0 JEAARN C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000008991135 554852485 /nfs/dbraw/zinc/85/24/85/554852485.db2.gz MYWGOFACEUSTLS-INIZCTEOSA-N 0 0 477.521 2.434 50 0 JEAARN COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC ZINC000009034124 554868560 /nfs/dbraw/zinc/86/85/60/554868560.db2.gz VVVBQRZDDPVAID-NPMXOYFQSA-N 0 0 470.478 2.197 50 0 biogenic JEAARN CC(C)(C)c1cc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)n(-c2ccccc2)n1 ZINC000009049349 554871465 /nfs/dbraw/zinc/87/14/65/554871465.db2.gz IWSCDMYTAMDAKZ-UHFFFAOYSA-N 0 0 475.505 2.355 50 0 JEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCCO2 ZINC000009056329 554874440 /nfs/dbraw/zinc/87/44/40/554874440.db2.gz DLVXBJYPKSOFNN-UHFFFAOYSA-N 0 0 464.565 2.405 50 0 JEAARN CNC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000009056350 554874480 /nfs/dbraw/zinc/87/44/80/554874480.db2.gz AIRRMNKZYSQZFW-QHCPKHFHSA-N 0 0 479.558 2.418 50 0 JEAARN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccccc1 ZINC000009057868 554876937 /nfs/dbraw/zinc/87/69/37/554876937.db2.gz MQMVVUDIIZHFJS-KRWDZBQOSA-N 0 0 481.596 2.099 50 0 JEAARN COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)c1 ZINC000009095597 554893542 /nfs/dbraw/zinc/89/35/42/554893542.db2.gz OYLOSOVSPHSIPS-UZLBHIALSA-N 0 0 473.551 2.144 50 0 JEAARN C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1 ZINC000009110524 554898178 /nfs/dbraw/zinc/89/81/78/554898178.db2.gz ZVJIEZKQZSJUGD-VXGBXAGGSA-N 0 0 452.342 2.402 50 0 JEAARN CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(Cl)cc1 ZINC000009112450 554899976 /nfs/dbraw/zinc/89/99/76/554899976.db2.gz ZQOLWWMKAMDGRN-GOSISDBHSA-N 0 0 493.434 2.434 50 0 JEAARN COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000009116822 554905221 /nfs/dbraw/zinc/90/52/21/554905221.db2.gz MONMULHLDYIZTI-UHFFFAOYSA-N 0 0 459.524 2.152 50 0 JEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000009119646 554911136 /nfs/dbraw/zinc/91/11/36/554911136.db2.gz RLWFTZZYRRWERH-UHFFFAOYSA-N 0 0 463.537 2.085 50 0 JEAARN CCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)C2=O)cc1OCC ZINC000009125148 554917168 /nfs/dbraw/zinc/91/71/68/554917168.db2.gz VISUMHUHTJOQMJ-UHFFFAOYSA-N 0 0 497.460 2.349 50 0 JEAARN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccco1 ZINC000009125903 554918842 /nfs/dbraw/zinc/91/88/42/554918842.db2.gz KTTBWZWNNJHPIS-UHFFFAOYSA-N 0 0 477.568 2.310 50 0 JEAARN CCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c(=O)[nH]c1=O ZINC000009126178 554919507 /nfs/dbraw/zinc/91/95/07/554919507.db2.gz UCQQMOVIRIVJHI-OAHLLOKOSA-N 0 0 488.545 2.080 50 0 JEAARN COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1NC(C)=O ZINC000009126184 554919561 /nfs/dbraw/zinc/91/95/61/554919561.db2.gz WUNMIRJUQSLYKX-UHFFFAOYSA-N 0 0 453.542 2.239 50 0 JEAARN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000009126359 554920026 /nfs/dbraw/zinc/92/00/26/554920026.db2.gz CKABAZOXEUTELD-NRFANRHFSA-N 0 0 460.552 2.002 50 0 JEAARN CC(C)CN(CC(C)C)C(=O)COC(=O)Cn1c2ccccc2nc(-c2nccn2C)c1=O ZINC000009126830 554921285 /nfs/dbraw/zinc/92/12/85/554921285.db2.gz DIJMBICEPYEIME-UHFFFAOYSA-N 0 0 453.543 2.481 50 0 JEAARN CC(C)CN(C(=O)COC(=O)Cn1c2ccccc2nc1C(F)(F)F)[C@@H]1CCS(=O)(=O)C1 ZINC000009127292 554922414 /nfs/dbraw/zinc/92/24/14/554922414.db2.gz WZSDFCUJEKZGCW-CQSZACIVSA-N 0 0 475.489 2.270 50 0 JEAARN CC(C)CCNC(=O)NC(=O)COC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1 ZINC000009127493 554922602 /nfs/dbraw/zinc/92/26/02/554922602.db2.gz SDOZUJZRUUMYFV-UHFFFAOYSA-N 0 0 460.384 2.141 50 0 JEAARN CC(C)CN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000009128193 554924551 /nfs/dbraw/zinc/92/45/51/554924551.db2.gz HWTYSEQWVHICSB-IBGZPJMESA-N 0 0 497.573 2.214 50 0 JEAARN COc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2OC)cc1 ZINC000009130890 554931142 /nfs/dbraw/zinc/93/11/42/554931142.db2.gz DKHRRUHARAVHLT-HNNXBMFYSA-N 0 0 488.591 2.347 50 0 JEAARN Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1 ZINC000009152450 554940526 /nfs/dbraw/zinc/94/05/26/554940526.db2.gz UBKYBQPVDVPOCY-UHFFFAOYSA-N 0 0 450.524 2.120 50 0 JEAARN C[C@@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCOCC4)CC3)ccc2N1C(=O)C1CCC1 ZINC000009152584 554940949 /nfs/dbraw/zinc/94/09/49/554940949.db2.gz SGMWQSVJNOFEHN-QGZVFWFLSA-N 0 0 475.611 2.024 50 0 JEAARN COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000009189939 554961853 /nfs/dbraw/zinc/96/18/53/554961853.db2.gz KAJHTYACYGZRIT-AREMUKBSSA-N 0 0 457.486 2.262 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000009190995 554962683 /nfs/dbraw/zinc/96/26/83/554962683.db2.gz WGWNRCFDBZQWOH-SFHVURJKSA-N 0 0 461.540 2.228 50 0 JEAARN Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C ZINC000009191197 554963190 /nfs/dbraw/zinc/96/31/90/554963190.db2.gz GRSDLFRQSCUQEU-SFHVURJKSA-N 0 0 457.552 2.316 50 0 JEAARN Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 ZINC000009192488 554965591 /nfs/dbraw/zinc/96/55/91/554965591.db2.gz BZOLMQSFDQXCNI-UHFFFAOYSA-N 0 0 459.506 2.490 50 0 JEAARN COC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O ZINC000009197054 554969096 /nfs/dbraw/zinc/96/90/96/554969096.db2.gz MJOBLOXWQQFJDG-HKUYNNGSSA-N 0 0 459.568 2.030 50 0 JEAARN Cc1ccc(CN(CCc2ccccc2)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1 ZINC000009200193 554971796 /nfs/dbraw/zinc/97/17/96/554971796.db2.gz GKWYTLFKPRVEBO-UHFFFAOYSA-N 0 0 451.552 2.075 50 0 JEAARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)C1 ZINC000009223209 554993394 /nfs/dbraw/zinc/99/33/94/554993394.db2.gz FVAXNZROGKAVRH-LBPRGKRZSA-N 0 0 472.976 2.206 50 0 JEAARN Cc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)n1 ZINC000009224135 554995323 /nfs/dbraw/zinc/99/53/23/554995323.db2.gz HRCKSTXKQBLFCF-UHFFFAOYSA-N 0 0 468.539 2.290 50 0 JEAARN COc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1OC ZINC000009224604 554996856 /nfs/dbraw/zinc/99/68/56/554996856.db2.gz GZSJYPLPNTZAFN-UHFFFAOYSA-N 0 0 485.965 2.218 50 0 JEAARN O=C(c1ccc2c(c1)NC(=O)CS2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009244411 555019294 /nfs/dbraw/zinc/01/92/94/555019294.db2.gz NTISTLNYZPDDDR-UHFFFAOYSA-N 0 0 489.575 2.039 50 0 JEAARN O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1cccnc1Cl ZINC000009244927 555020441 /nfs/dbraw/zinc/02/04/41/555020441.db2.gz PGPQTGLUTZTNRE-QFIPXVFZSA-N 0 0 454.870 2.358 50 0 JEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1 ZINC000009245277 555021132 /nfs/dbraw/zinc/02/11/32/555021132.db2.gz YZUMJUAWJIMLRI-UHFFFAOYSA-N 0 0 495.501 2.038 50 0 JEAARN O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000009245423 555021396 /nfs/dbraw/zinc/02/13/96/555021396.db2.gz OHSYRTBYMPSGLI-LBPRGKRZSA-N 0 0 456.977 2.241 50 0 JEAARN O=C(CCc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1 ZINC000009255413 555031740 /nfs/dbraw/zinc/03/17/40/555031740.db2.gz AWMJATRDBUSZCK-UHFFFAOYSA-N 0 0 498.543 2.245 50 0 JEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccncc3)n1C1CC1)C2=O ZINC000009256217 555032562 /nfs/dbraw/zinc/03/25/62/555032562.db2.gz UNQVMALPEYQAQX-UHFFFAOYSA-N 0 0 455.544 2.299 50 0 JEAARN CCN(CC)S(=O)(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)CC1 ZINC000009256961 555033002 /nfs/dbraw/zinc/03/30/02/555033002.db2.gz HRDLGWQSAMVEMK-SFHVURJKSA-N 0 0 493.457 2.479 50 0 JEAARN O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000009257811 555033870 /nfs/dbraw/zinc/03/38/70/555033870.db2.gz RXVRLLPCJMLOIG-QGZVFWFLSA-N 0 0 480.616 2.148 50 0 JEAARN O=C(CSc1nnnn1Cc1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000009257815 555033937 /nfs/dbraw/zinc/03/39/37/555033937.db2.gz 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COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)COc2ccccc2)CC3)c1 ZINC000011787847 555821869 /nfs/dbraw/zinc/82/18/69/555821869.db2.gz AXJDNLZCMRKQPA-UHFFFAOYSA-N 0 0 491.544 2.259 50 0 JEAARN COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N1CCC[C@H](C)C1)c(=O)n2-c1ccccc1 ZINC000020569950 555823152 /nfs/dbraw/zinc/82/31/52/555823152.db2.gz PPDGQOFOMOPAGE-INIZCTEOSA-N 0 0 476.533 2.470 50 0 JEAARN COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@@H]1Cc3ccccc3O1)CC2 ZINC000011790587 555826595 /nfs/dbraw/zinc/82/65/95/555826595.db2.gz IYRQOCYOHHRKLN-QHCPKHFHSA-N 0 0 489.528 2.040 50 0 JEAARN O=C(Cc1cccc(F)c1F)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 ZINC000014537504 555827057 /nfs/dbraw/zinc/82/70/57/555827057.db2.gz BLOLHMPVSMXLHL-UHFFFAOYSA-N 0 0 481.503 2.204 50 0 JEAARN CCN(CC)C(=O)CO[C@H]1CN(Cc2ccccn2)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014538354 555828009 /nfs/dbraw/zinc/82/80/09/555828009.db2.gz VBEISRBVJWSYLP-QHCPKHFHSA-N 0 0 454.571 2.188 50 0 JEAARN Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)CCCc1ccc(Cl)cc1)C2 ZINC000014539742 555829651 /nfs/dbraw/zinc/82/96/51/555829651.db2.gz SEUJYFUWFCIQFE-UHFFFAOYSA-N 0 0 488.032 2.433 50 0 JEAARN COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(Cl)c3)c2N)c(OC)c1 ZINC000020575001 555829754 /nfs/dbraw/zinc/82/97/54/555829754.db2.gz LWKJKJUQSTYOTO-UHFFFAOYSA-N 0 0 460.878 2.431 50 0 JEAARN Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]2CN(S(=O)(=O)N(C)C)CC[C@@H]21 ZINC000011814569 555829889 /nfs/dbraw/zinc/82/98/89/555829889.db2.gz AXTGEXYDPQZNTM-KNQAVFIVSA-N 0 0 459.616 2.151 50 0 JEAARN COc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCCCN2CCCC2=O)C3)c1 ZINC000011839741 555832580 /nfs/dbraw/zinc/83/25/80/555832580.db2.gz SWJZBUDCMDEMRH-OAHLLOKOSA-N 0 0 470.551 2.278 50 0 JEAARN O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 ZINC000014541906 555832670 /nfs/dbraw/zinc/83/26/70/555832670.db2.gz DFBZCOVSQFQAGM-JQHSSLGASA-N 0 0 462.428 2.243 50 0 JEAARN CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)CC1 ZINC000020578762 555833612 /nfs/dbraw/zinc/83/36/12/555833612.db2.gz DYFCFBMRMRVGIL-UHFFFAOYSA-N 0 0 491.610 2.164 50 0 JEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020582529 555835700 /nfs/dbraw/zinc/83/57/00/555835700.db2.gz AKQPCDZDGBWDJT-UHFFFAOYSA-N 0 0 463.556 2.054 50 0 JEAARN CCN(CCc1ccncc1)S(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011859314 555838509 /nfs/dbraw/zinc/83/85/09/555838509.db2.gz UQJJPDNCUBLTSO-UHFFFAOYSA-N 0 0 451.570 2.018 50 0 JEAARN O=S(=O)(c1cccc2cccnc21)N1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000011859874 555839204 /nfs/dbraw/zinc/83/92/04/555839204.db2.gz YVQLFSWAFRDEGO-UHFFFAOYSA-N 0 0 468.560 2.478 50 0 JEAARN CCOC(=O)N1CCC(N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)CC1 ZINC000014747635 555839372 /nfs/dbraw/zinc/83/93/72/555839372.db2.gz TUDPBYOXPJMXDM-HSZRJFAPSA-N 0 0 474.602 2.159 50 0 JEAARN CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)CC1 ZINC000014810830 555840268 /nfs/dbraw/zinc/84/02/68/555840268.db2.gz OCKNNFNVIBYUIQ-UHFFFAOYSA-N 0 0 477.514 2.231 50 0 JEAARN COCC(=O)Nc1cc2ncn(CCc3ccccc3)c2c(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 ZINC000014998745 555842890 /nfs/dbraw/zinc/84/28/90/555842890.db2.gz BBDOSBDVVORZGZ-GOSISDBHSA-N 0 0 463.538 2.201 50 0 JEAARN O=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000020602330 555843155 /nfs/dbraw/zinc/84/31/55/555843155.db2.gz CFODMCAQFMITHG-UHFFFAOYSA-N 0 0 450.414 2.418 50 0 JEAARN Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3 ZINC000011867052 555843612 /nfs/dbraw/zinc/84/36/12/555843612.db2.gz GWHVGLSDQZQRLF-QLXKLKPCSA-N 0 0 468.550 2.239 50 0 biogenic JEAARN C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000011867050 555843712 /nfs/dbraw/zinc/84/37/12/555843712.db2.gz HINFUJPNDZKJGP-ZDXGUKGBSA-N 0 0 468.550 2.319 50 0 biogenic JEAARN COCCN1C(=O)C[C@](CC(=O)N(C)C[C@@H]2Cc3ccccc3O2)(c2ccccc2F)C1=O ZINC000014999698 555844315 /nfs/dbraw/zinc/84/43/15/555844315.db2.gz PJUDWBUQOCRVHQ-AVRWGWEMSA-N 0 0 454.498 2.321 50 0 JEAARN CCN(CC)C(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCOC)C2=O)C1 ZINC000011880833 555849025 /nfs/dbraw/zinc/84/90/25/555849025.db2.gz MUJHBSBGLMZMAV-CJAUYULYSA-N 0 0 492.016 2.480 50 0 JEAARN COc1ccc([C@H](CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)NC(C)=O)cc1 ZINC000021131727 555849819 /nfs/dbraw/zinc/84/98/19/555849819.db2.gz RPAQYANKMQNVAS-QHCPKHFHSA-N 0 0 452.555 2.482 50 0 JEAARN COc1ccc(C2(C(=O)NCCc3nnc(SCCN4CCOCC4)n3C)CCCC2)cc1 ZINC000015005934 555850569 /nfs/dbraw/zinc/85/05/69/555850569.db2.gz LBRZXELHWRDOSW-UHFFFAOYSA-N 0 0 473.643 2.419 50 0 JEAARN COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 ZINC000011905039 555853436 /nfs/dbraw/zinc/85/34/36/555853436.db2.gz JIPYNNDKXDYISW-LLVKDONJSA-N 0 0 472.928 2.240 50 0 JEAARN O=C(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011907147 555855207 /nfs/dbraw/zinc/85/52/07/555855207.db2.gz SBXSJSUENLNDFX-OAQYLSRUSA-N 0 0 499.570 2.093 50 0 JEAARN CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCCOC(C)C ZINC000021636218 555855592 /nfs/dbraw/zinc/85/55/92/555855592.db2.gz FPUCXAPGWRNPEP-NRFANRHFSA-N 0 0 465.616 2.460 50 0 JEAARN COc1ccc(CNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(C)C3=O)cc1 ZINC000021779557 555855900 /nfs/dbraw/zinc/85/59/00/555855900.db2.gz GNXWEEBNHPDTBJ-XMMPIXPASA-N 0 0 453.543 2.115 50 0 JEAARN O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Oc2ccccc2C(=O)N2CCOCC2)cc1 ZINC000021975223 555858613 /nfs/dbraw/zinc/85/86/13/555858613.db2.gz VQMCKUQVSSUWRE-UHFFFAOYSA-N 0 0 472.441 2.219 50 0 JEAARN CC[C@H](C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 ZINC000021976350 555858829 /nfs/dbraw/zinc/85/88/29/555858829.db2.gz BKKLNSNNTIMNDY-IBGZPJMESA-N 0 0 464.522 2.257 50 0 JEAARN CCCc1nn(C)c2c1nc(-c1cc(C(=O)CN3CCN(CC)CC3)ccc1OCC)[nH]c2=O ZINC000021981372 555859289 /nfs/dbraw/zinc/85/92/89/555859289.db2.gz RRBRQNALHKQCAI-UHFFFAOYSA-N 0 0 466.586 2.495 50 0 in-vitro JEAARN NC(=O)N[C@@H](CC(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccc(Cl)cc1 ZINC000022029658 555864501 /nfs/dbraw/zinc/86/45/01/555864501.db2.gz KVEYXWGMOSICJB-INIZCTEOSA-N 0 0 478.958 2.029 50 0 JEAARN O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000022069651 555869929 /nfs/dbraw/zinc/86/99/29/555869929.db2.gz VBNQIWYDAXOOMI-FQEVSTJZSA-N 0 0 463.625 2.297 50 0 JEAARN COc1cc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cc(OC)c1 ZINC000015075547 555871860 /nfs/dbraw/zinc/87/18/60/555871860.db2.gz PSRFLNWWQABMKK-UHFFFAOYSA-N 0 0 488.566 2.183 50 0 JEAARN COc1ccc(CCN2C[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1OC ZINC000022089181 555872855 /nfs/dbraw/zinc/87/28/55/555872855.db2.gz WPMGVUBWFNEEMH-OAQYLSRUSA-N 0 0 473.614 2.246 50 0 JEAARN Cn1c(Cn2nnc(-c3ccc(F)cc3)n2)nnc1SCC(=O)NCc1ccc(F)cc1 ZINC000015081703 555873024 /nfs/dbraw/zinc/87/30/24/555873024.db2.gz VQRZQERBIIHGNX-UHFFFAOYSA-N 0 0 456.482 2.204 50 0 JEAARN COC(=O)c1c2c(sc1S(=O)(=O)NCCc1ccccc1)CN(C(=O)c1csnn1)CC2 ZINC000011981424 555876879 /nfs/dbraw/zinc/87/68/79/555876879.db2.gz WPAZBJUVXOBUTH-UHFFFAOYSA-N 0 0 492.604 2.106 50 0 JEAARN O=CN1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)CC1 ZINC000011981380 555876922 /nfs/dbraw/zinc/87/69/22/555876922.db2.gz CAHUEYUSYPTTPB-IBGZPJMESA-N 0 0 478.524 2.139 50 0 JEAARN CCc1ccc([C@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1 ZINC000011997801 555880012 /nfs/dbraw/zinc/88/00/12/555880012.db2.gz OHFLNPIYVRGKSM-FQEVSTJZSA-N 0 0 479.624 2.205 50 0 JEAARN COc1ccc(CCNC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)cc1OC ZINC000012003308 555882737 /nfs/dbraw/zinc/88/27/37/555882737.db2.gz RBQJFFWMGVVVAN-UHFFFAOYSA-N 0 0 452.916 2.396 50 0 JEAARN CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(c4ccccn4)CC3)c2)C1=O ZINC000012003639 555883131 /nfs/dbraw/zinc/88/31/31/555883131.db2.gz PNWZQRCOQJZHAA-UHFFFAOYSA-N 0 0 462.959 2.400 50 0 JEAARN CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccco2)nc2ccccc21 ZINC000022188909 555883207 /nfs/dbraw/zinc/88/32/07/555883207.db2.gz PFPUBNABUCUYCH-OAHLLOKOSA-N 0 0 488.591 2.134 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)C1 ZINC000012004404 555883459 /nfs/dbraw/zinc/88/34/59/555883459.db2.gz DFAAQJXUUWCZMX-QGZVFWFLSA-N 0 0 458.602 2.197 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cccs3)CC2)CC1 ZINC000022227459 555886256 /nfs/dbraw/zinc/88/62/56/555886256.db2.gz PCRCFCKDDIPNPS-UHFFFAOYSA-N 0 0 452.602 2.098 50 0 JEAARN COC(=O)c1ccc(C(=O)N2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 ZINC000012032032 555887155 /nfs/dbraw/zinc/88/71/55/555887155.db2.gz JNKURXUDFDQKGX-FQEVSTJZSA-N 0 0 465.510 2.483 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1 ZINC000015266003 555891048 /nfs/dbraw/zinc/89/10/48/555891048.db2.gz IHHNZOCIAMESQP-HXUWFJFHSA-N 0 0 469.003 2.411 50 0 JEAARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000015271642 555891288 /nfs/dbraw/zinc/89/12/88/555891288.db2.gz GCBHPPARHKEKSD-OAHLLOKOSA-N 0 0 452.916 2.456 50 0 JEAARN COc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 ZINC000015280658 555893438 /nfs/dbraw/zinc/89/34/38/555893438.db2.gz PTYGAPURJUOTEN-UHFFFAOYSA-N 0 0 473.555 2.073 50 0 JEAARN O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000022239309 555895146 /nfs/dbraw/zinc/89/51/46/555895146.db2.gz LXGYPUCTDUSZAJ-UHFFFAOYSA-N 0 0 486.638 2.496 50 0 JEAARN Cc1sc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)[nH]c(=O)c2c1C ZINC000022245290 555896174 /nfs/dbraw/zinc/89/61/74/555896174.db2.gz KRQJFRXKWJSZOK-UHFFFAOYSA-N 0 0 490.607 2.269 50 0 JEAARN CC[C@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(CCOC)C2=O)CC1 ZINC000012054557 555897894 /nfs/dbraw/zinc/89/78/94/555897894.db2.gz JNVUMEUUKVTSFL-WMZHIEFXSA-N 0 0 450.963 2.383 50 0 JEAARN CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CC1CCCC1 ZINC000015387906 555901940 /nfs/dbraw/zinc/90/19/40/555901940.db2.gz ZRQWIVYPXBYSKH-UHFFFAOYSA-N 0 0 457.980 2.338 50 0 JEAARN COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000015409775 555904473 /nfs/dbraw/zinc/90/44/73/555904473.db2.gz JPGUSYOWAJQXPN-GOSISDBHSA-N 0 0 461.584 2.196 50 0 JEAARN C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000015407940 555904496 /nfs/dbraw/zinc/90/44/96/555904496.db2.gz KZVXKGHPIGIWAB-OAHLLOKOSA-N 0 0 496.511 2.386 50 0 JEAARN CC(=O)[C@@H]1CCCN(C(=O)c2cc(NS(=O)(=O)N(C)C)cc3nc(CC(C)C)n(C)c32)C1 ZINC000012098093 555905040 /nfs/dbraw/zinc/90/50/40/555905040.db2.gz DQYKLYHYGNZFOA-MRXNPFEDSA-N 0 0 463.604 2.431 50 0 JEAARN O=C(CSc1nn2c(nc3c(c2=O)CN(C[C@@H]2CCCO2)CC3)s1)N1CCCCCC1 ZINC000015414346 555906037 /nfs/dbraw/zinc/90/60/37/555906037.db2.gz JSCNRMNLNDMGBP-HNNXBMFYSA-N 0 0 463.629 2.183 50 0 JEAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccco4)cc1)N(C)CC3)OCO2 ZINC000015414704 555906145 /nfs/dbraw/zinc/90/61/45/555906145.db2.gz GFJWGLUHOHEBJN-NRFANRHFSA-N 0 0 488.504 2.500 50 0 biogenic JEAARN CCOCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1 ZINC000015414785 555906216 /nfs/dbraw/zinc/90/62/16/555906216.db2.gz WGZSNETUIAGYCN-OAQYLSRUSA-N 0 0 494.552 2.133 50 0 biogenic JEAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C(F)(F)F)c1)N(C)CC3)OCO2 ZINC000015415529 555907737 /nfs/dbraw/zinc/90/77/37/555907737.db2.gz QVNNCHGLXPRYBN-INIZCTEOSA-N 0 0 476.415 2.478 50 0 biogenic JEAARN Cc1nc(-n2nc(C3CC3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c(=O)c1C ZINC000012127258 555910589 /nfs/dbraw/zinc/91/05/89/555910589.db2.gz XCNFGCQUFQLWPZ-UHFFFAOYSA-N 0 0 482.566 2.487 50 0 JEAARN O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)NC12CC3CC(CC(C3)C1)C2 ZINC000015486757 555911143 /nfs/dbraw/zinc/91/11/43/555911143.db2.gz ARDMADAYOJPPRI-UHFFFAOYSA-N 0 0 453.555 2.356 50 0 JEAARN CCCCCc1nnc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)s1 ZINC000015606223 555918368 /nfs/dbraw/zinc/91/83/68/555918368.db2.gz YGDUUXYCUIMRPN-OAHLLOKOSA-N 0 0 464.569 2.309 50 0 JEAARN O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NCc1ccco1 ZINC000022305673 555919335 /nfs/dbraw/zinc/91/93/35/555919335.db2.gz HODMYLCUKQCBEA-UHFFFAOYSA-N 0 0 460.552 2.419 50 0 JEAARN COc1ccc(-c2nnc(SCC(=O)N3CCN(CCO)CC3)n2-c2ccccc2)cc1 ZINC000015671152 555927794 /nfs/dbraw/zinc/92/77/94/555927794.db2.gz LIAUVTQBZCOCBP-UHFFFAOYSA-N 0 0 453.568 2.172 50 0 JEAARN COc1cccc(OC[C@H](O)CNC(=O)[C@H]2Cc3nc(NC(=O)c4ccoc4)sc3C(=O)C2)c1 ZINC000012156101 555928339 /nfs/dbraw/zinc/92/83/39/555928339.db2.gz LRRFDRSAVXPLKF-LSDHHAIUSA-N 0 0 485.518 2.298 50 0 JEAARN Cc1c(C)n(-c2cccc(Cl)c2C)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n12 ZINC000022386120 555928483 /nfs/dbraw/zinc/92/84/83/555928483.db2.gz AYDZZODMZFLLBS-UHFFFAOYSA-N 0 0 470.961 2.049 50 0 JEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)ncn3n2)cc1 ZINC000015672091 555928978 /nfs/dbraw/zinc/92/89/78/555928978.db2.gz MMMIBAHFMOSJQR-UHFFFAOYSA-N 0 0 462.485 2.055 50 0 JEAARN O=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccccc2F)CC1 ZINC000015672149 555929418 /nfs/dbraw/zinc/92/94/18/555929418.db2.gz OCCXRVWEXXHOGA-INIZCTEOSA-N 0 0 458.563 2.369 50 0 JEAARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O ZINC000022524125 555931241 /nfs/dbraw/zinc/93/12/41/555931241.db2.gz WESOSUOPPDHOEM-UHFFFAOYSA-N 0 0 465.539 2.350 50 0 JEAARN CC(C)c1ccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000012163203 555931653 /nfs/dbraw/zinc/93/16/53/555931653.db2.gz ACNPWQNGZGIYFN-UHFFFAOYSA-N 0 0 460.600 2.242 50 0 JEAARN COc1cccc(COc2cn(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2=O)c1 ZINC000012167197 555933393 /nfs/dbraw/zinc/93/33/93/555933393.db2.gz WSHXZUHKIXUAKE-UHFFFAOYSA-N 0 0 451.479 2.164 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)Cc1cccs1)CC2 ZINC000012212281 555943351 /nfs/dbraw/zinc/94/33/51/555943351.db2.gz JBMOSQVFXCZGQY-UHFFFAOYSA-N 0 0 495.557 2.205 50 0 JEAARN Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1C ZINC000015678665 555944548 /nfs/dbraw/zinc/94/45/48/555944548.db2.gz KWMVZZNGNYAHPY-UHFFFAOYSA-N 0 0 468.579 2.162 50 0 JEAARN COc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1 ZINC000012236899 555944645 /nfs/dbraw/zinc/94/46/45/555944645.db2.gz WACMDSZMDYRXEE-UHFFFAOYSA-N 0 0 452.536 2.492 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccc(NC(C)=O)cc2)[C@@](C)(C(=O)NC2CCCCCC2)C1 ZINC000015680194 555947432 /nfs/dbraw/zinc/94/74/32/555947432.db2.gz STDOLYAJQHRWCU-HSZRJFAPSA-N 0 0 478.615 2.241 50 0 JEAARN COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccco3)n[nH]2)CC1 ZINC000015680588 555948585 /nfs/dbraw/zinc/94/85/85/555948585.db2.gz IBFFHAFITMXWLL-UHFFFAOYSA-N 0 0 450.904 2.478 50 0 JEAARN COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCCCC3)C2)c(OC)c1 ZINC000015680893 555949591 /nfs/dbraw/zinc/94/95/91/555949591.db2.gz VEFONKZQZQUAAW-IBGZPJMESA-N 0 0 453.605 2.195 50 0 JEAARN COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1 ZINC000012342411 555955169 /nfs/dbraw/zinc/95/51/69/555955169.db2.gz KKGBDFRGQIEHFE-UHFFFAOYSA-N 0 0 484.571 2.345 50 0 JEAARN Cc1nc(COc2ccccc2C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)no1 ZINC000022838730 555956318 /nfs/dbraw/zinc/95/63/18/555956318.db2.gz ALBVSCNFKNHWSG-UHFFFAOYSA-N 0 0 475.527 2.099 50 0 JEAARN C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3OC(F)(F)F)CC2)C1 ZINC000022848474 555956848 /nfs/dbraw/zinc/95/68/48/555956848.db2.gz UNTFPNCDQJGZDN-ROUUACIJSA-N 0 0 470.536 2.324 50 0 JEAARN CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1 ZINC000022849457 555956871 /nfs/dbraw/zinc/95/68/71/555956871.db2.gz AASQJKKJIVBMNF-QFIPXVFZSA-N 0 0 485.673 2.499 50 0 JEAARN CC(=O)NCCOc1cccc2c1N(S(=O)(=O)c1ccc(N3CCCC3=O)cc1)CCC2 ZINC000012364290 555959204 /nfs/dbraw/zinc/95/92/04/555959204.db2.gz MQDRTMPMKZGGJR-UHFFFAOYSA-N 0 0 457.552 2.470 50 0 JEAARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012368285 555960761 /nfs/dbraw/zinc/96/07/61/555960761.db2.gz VBWBRAIDMPRMHW-GNADVCDUSA-N 0 0 474.462 2.302 50 0 in-vitro JEAARN O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F ZINC000022909153 555966777 /nfs/dbraw/zinc/96/67/77/555966777.db2.gz HHPRLOVYUGMQKC-UHFFFAOYSA-N 0 0 464.538 2.463 50 0 JEAARN CC(C)(C)NC(=O)CN1CCN(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1 ZINC000022916178 555970242 /nfs/dbraw/zinc/97/02/42/555970242.db2.gz OQBXHFFTAIJAKX-UHFFFAOYSA-N 0 0 489.020 2.413 50 0 JEAARN Cc1ccnc(SCC(=O)N2CCN(c3ccc(=O)n(-c4ccc(Cl)cc4)n3)CC2)n1 ZINC000015730197 555971855 /nfs/dbraw/zinc/97/18/55/555971855.db2.gz RBMHFXOGXYXBDS-UHFFFAOYSA-N 0 0 456.959 2.425 50 0 JEAARN CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1 ZINC000012390772 555973869 /nfs/dbraw/zinc/97/38/69/555973869.db2.gz ZJTXOBBUYVCCKG-OAHLLOKOSA-N 0 0 473.917 2.267 50 0 JEAARN Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)c2)on1 ZINC000015732082 555975978 /nfs/dbraw/zinc/97/59/78/555975978.db2.gz GSOVUZRVCIRELU-UHFFFAOYSA-N 0 0 484.582 2.096 50 0 JEAARN Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)N1CCN(c2ncccn2)CC1 ZINC000015734435 555980086 /nfs/dbraw/zinc/98/00/86/555980086.db2.gz XSPPWAYOGRVABL-UHFFFAOYSA-N 0 0 475.601 2.341 50 0 JEAARN COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)CCc1ccc3c(c1)OCO3)CC2 ZINC000012451106 555980807 /nfs/dbraw/zinc/98/08/07/555980807.db2.gz RWKHLBMCFLEZPS-UHFFFAOYSA-N 0 0 456.495 2.168 50 0 JEAARN COc1ccc(-n2ccn3c(CCC(=O)N4CCN(Cc5ccccc5)CC4)nnc3c2=O)cc1 ZINC000015736447 555983438 /nfs/dbraw/zinc/98/34/38/555983438.db2.gz LGRJZEXYDWLKET-UHFFFAOYSA-N 0 0 472.549 2.166 50 0 JEAARN CN(C)C(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1 ZINC000022930573 555983804 /nfs/dbraw/zinc/98/38/04/555983804.db2.gz GMTREKNEFHYNDA-FQEVSTJZSA-N 0 0 463.538 2.409 50 0 JEAARN C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1 ZINC000022932839 555985702 /nfs/dbraw/zinc/98/57/02/555985702.db2.gz WNWNLPCXJFVYDI-IAGOWNOFSA-N 0 0 498.409 2.352 50 0 JEAARN Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 ZINC000015766581 555985844 /nfs/dbraw/zinc/98/58/44/555985844.db2.gz DXNJJKLTMLMTEX-UHFFFAOYSA-N 0 0 478.958 2.052 50 0 JEAARN COc1ccc(OC)c([C@@H]2CCN(C(=O)Cn3cnc(S(=O)(=O)N4CCCCC4)c3)C2)c1 ZINC000015766836 555985902 /nfs/dbraw/zinc/98/59/02/555985902.db2.gz FJQAXQQSYLBWCV-QGZVFWFLSA-N 0 0 462.572 2.091 50 0 JEAARN COc1ccc(-c2noc(CN3CCN(Cn4ncc(Cl)c(Cl)c4=O)CC3)n2)cc1 ZINC000022934872 555987395 /nfs/dbraw/zinc/98/73/95/555987395.db2.gz ROPDVWUNIIRESO-UHFFFAOYSA-N 0 0 451.314 2.384 50 0 JEAARN CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ncn3n2)cc1 ZINC000015772639 555992024 /nfs/dbraw/zinc/99/20/24/555992024.db2.gz HJNNVGCKSGHOEI-UHFFFAOYSA-N 0 0 461.522 2.497 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)[C@H]1CCCCN21 ZINC000015774374 555992710 /nfs/dbraw/zinc/99/27/10/555992710.db2.gz BXOAAIPEYPHTEY-HXUWFJFHSA-N 0 0 462.616 2.481 50 0 JEAARN COc1ccc(CNC(=O)CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000015775222 555993360 /nfs/dbraw/zinc/99/33/60/555993360.db2.gz SHVCRJMDQHAZOR-UHFFFAOYSA-N 0 0 479.986 2.182 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 ZINC000022960334 555993803 /nfs/dbraw/zinc/99/38/03/555993803.db2.gz PGMKQWBMDJKLBR-NRFANRHFSA-N 0 0 473.551 2.386 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NC1CCCCCCC1 ZINC000015775767 555994596 /nfs/dbraw/zinc/99/45/96/555994596.db2.gz QTHZSHHBNSGUNF-QFIPXVFZSA-N 0 0 463.600 2.214 50 0 JEAARN CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)CC)c2)cc1S(=O)(=O)N(C)C ZINC000022992222 555995899 /nfs/dbraw/zinc/99/58/99/555995899.db2.gz JSEBEQXNYUDHGP-UHFFFAOYSA-N 0 0 455.558 2.350 50 0 JEAARN O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 ZINC000015779807 555998523 /nfs/dbraw/zinc/99/85/23/555998523.db2.gz OAKXNXGLIKXXNA-UHFFFAOYSA-N 0 0 475.517 2.337 50 0 JEAARN CCCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1ccccc1 ZINC000012529973 555999673 /nfs/dbraw/zinc/99/96/73/555999673.db2.gz HNZXARBUXMNTFN-UHFFFAOYSA-N 0 0 453.586 2.285 50 0 JEAARN CC(=O)NCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)s1 ZINC000023025301 556000519 /nfs/dbraw/zinc/00/05/19/556000519.db2.gz 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COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1=O ZINC000049595380 569849399 /nfs/dbraw/zinc/84/93/99/569849399.db2.gz RDDGAYGELPJUTO-AOMKIAJQSA-N 0 0 499.951 2.212 50 0 JEAARN CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@]21O ZINC000049604890 569849615 /nfs/dbraw/zinc/84/96/15/569849615.db2.gz CBIBKNBSAQKIMT-BDTSBYMVSA-N 0 0 460.571 2.315 50 0 biogenic JEAARN C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000049605874 569849806 /nfs/dbraw/zinc/84/98/06/569849806.db2.gz WACHGQWSVSBYKU-AWEZNQCLSA-N 0 0 460.508 2.194 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cc2C[C@H]1C ZINC000105534637 569853134 /nfs/dbraw/zinc/85/31/34/569853134.db2.gz ZWWNGLIHXIYZTG-MWTRTKDXSA-N 0 0 461.559 2.475 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCCC3)cc2)C[C@@H](C)O1 ZINC000106174957 569853872 /nfs/dbraw/zinc/85/38/72/569853872.db2.gz CIDXFEZVBRRXRR-YOSAUDMPSA-N 0 0 499.633 2.448 50 0 JEAARN C[C@@H]1CN(C(=O)C2CCN(CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@H](C)O1 ZINC000106184936 569853921 /nfs/dbraw/zinc/85/39/21/569853921.db2.gz QUELFUTYDNFQMT-ZMPRRUGASA-N 0 0 482.503 2.301 50 0 JEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)c1 ZINC000106304071 569853956 /nfs/dbraw/zinc/85/39/56/569853956.db2.gz FOUXRWZVWTXESB-FUHWJXTLSA-N 0 0 487.578 2.440 50 0 JEAARN CC(=O)N[C@@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000106384344 569854160 /nfs/dbraw/zinc/85/41/60/569854160.db2.gz ATDNOJRGVAVGOC-MBWGTIHESA-N 0 0 487.505 2.013 50 0 biogenic JEAARN C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000108848450 569859678 /nfs/dbraw/zinc/85/96/78/569859678.db2.gz PPJOZKCSELEFGR-CAVMOMJPSA-N 0 0 494.610 2.484 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)COC)cc2S(=O)(=O)N[C@@H](C)CC)C1 ZINC000169678482 569869201 /nfs/dbraw/zinc/86/92/01/569869201.db2.gz QPJRDJJXZWXGDU-JKSUJKDBSA-N 0 0 455.577 2.128 50 0 JEAARN COc1ccccc1CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(CC(=O)NC(C)C)C[C@@H]12 ZINC000169678967 569869464 /nfs/dbraw/zinc/86/94/64/569869464.db2.gz VGSNDZNCNVBUSG-VWNXMTODSA-N 0 0 464.610 2.242 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2CC)C[C@@H]1C ZINC000169682016 569871017 /nfs/dbraw/zinc/87/10/17/569871017.db2.gz GUOYLSAHCSQSBS-HTAPYJJXSA-N 0 0 487.601 2.334 50 0 JEAARN CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C2=C1C(=O)OC2 ZINC000169758119 569871858 /nfs/dbraw/zinc/87/18/58/569871858.db2.gz IFXURAONDLVXDZ-DEOSSOPVSA-N 0 0 476.533 2.311 50 0 JEAARN CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C2=C1C(=O)OC2 ZINC000169758120 569871867 /nfs/dbraw/zinc/87/18/67/569871867.db2.gz IFXURAONDLVXDZ-XMMPIXPASA-N 0 0 476.533 2.311 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1 ZINC000169759689 569872324 /nfs/dbraw/zinc/87/23/24/569872324.db2.gz ITFACTVVLKINCB-HXUWFJFHSA-N 0 0 460.943 2.428 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1 ZINC000169759688 569872328 /nfs/dbraw/zinc/87/23/28/569872328.db2.gz ITFACTVVLKINCB-FQEVSTJZSA-N 0 0 460.943 2.428 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1 ZINC000169793352 569872546 /nfs/dbraw/zinc/87/25/46/569872546.db2.gz BZEQKYVABXXQGE-AQNXPRMDSA-N 0 0 476.570 2.084 50 0 JEAARN Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)cc1 ZINC000169795055 569872662 /nfs/dbraw/zinc/87/26/62/569872662.db2.gz SHPOFQVNRDRWLX-APWZRJJASA-N 0 0 457.552 2.492 50 0 JEAARN O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000206230317 569874557 /nfs/dbraw/zinc/87/45/57/569874557.db2.gz SZWHTSORGGBFDZ-OAQYLSRUSA-N 0 0 473.533 2.420 50 0 JEAARN CSCC[C@H]1NC(=O)c2cc(NC(=O)CCn3cnc4ccccc4c3=O)ccc2NC1=O ZINC000206241047 569874593 /nfs/dbraw/zinc/87/45/93/569874593.db2.gz TUYPHVQFPAAMLX-LJQANCHMSA-N 0 0 465.535 2.229 50 0 JEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(N2CCCS2(=O)=O)c(OC)c1 ZINC000218122872 569882858 /nfs/dbraw/zinc/88/28/58/569882858.db2.gz KSDCQGVDFFBAFN-QGZVFWFLSA-N 0 0 476.507 2.493 50 0 JEAARN C[C@H](NC(=O)CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn21 ZINC000223232958 569904328 /nfs/dbraw/zinc/90/43/28/569904328.db2.gz IESGBPWHJRGNBW-HNAYVOBHSA-N 0 0 459.510 2.331 50 0 JEAARN COc1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000230081595 570044600 /nfs/dbraw/zinc/04/46/00/570044600.db2.gz CBALRDQHCBLURK-MOPGFXCFSA-N 0 0 464.971 2.414 50 0 JEAARN COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000230096840 570044801 /nfs/dbraw/zinc/04/48/01/570044801.db2.gz AWFHZSZTUZPPQI-WOJBJXKFSA-N 0 0 464.971 2.414 50 0 JEAARN COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@H]1[C@@H](C(=O)NCCN1CCOCC1)C2 ZINC000230137684 570045551 /nfs/dbraw/zinc/04/55/51/570045551.db2.gz VPHXXWRLENFMPY-DHLKQENFSA-N 0 0 480.609 2.020 50 0 JEAARN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCN1CCOCC1)C2 ZINC000230137814 570045711 /nfs/dbraw/zinc/04/57/11/570045711.db2.gz HOWNXBCTQMAEKK-NOZRDPDXSA-N 0 0 468.573 2.150 50 0 JEAARN O=C1[C@H]2[C@@H](C(=O)N1c1cccc(O)c1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3cccc(O)c3)C(=O)[C@@H]12 ZINC000239174561 570049402 /nfs/dbraw/zinc/04/94/02/570049402.db2.gz QFYHQOVFUCVDIL-MMPLWAHZSA-N 0 0 456.454 2.071 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](Sc2nc3ccccc3s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000239184826 570049424 /nfs/dbraw/zinc/04/94/24/570049424.db2.gz RBALNWWQAAOZFJ-ABHMUUKNSA-N 0 0 497.547 2.472 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](SCCOc2ccccc2C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000239338921 570050956 /nfs/dbraw/zinc/05/09/56/570050956.db2.gz LKOCTMAGJHLDOO-LHGONGGSSA-N 0 0 498.550 2.190 50 0 biogenic JEAARN O=C1[C@H]2[C@H]3[C@@H]([C@@H]2C(=O)N1c1ccc(O)cc1)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(c3ccc(O)cc3)C(=O)[C@H]21 ZINC000239377523 570051361 /nfs/dbraw/zinc/05/13/61/570051361.db2.gz OBHDAQCTNRIIMV-UROPGOJKSA-N 0 0 456.454 2.071 50 0 JEAARN Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccccn3)CC2)cc1 ZINC000245245254 570058876 /nfs/dbraw/zinc/05/88/76/570058876.db2.gz CUVBVHLLNBIEFM-VAMGGRTRSA-N 0 0 472.611 2.296 50 0 JEAARN C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H](O)c1ccccc1 ZINC000245254555 570059734 /nfs/dbraw/zinc/05/97/34/570059734.db2.gz ABKDNNBJNALDJS-YDWJEQILSA-N 0 0 487.622 2.126 50 0 JEAARN O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccco1 ZINC000245257276 570060595 /nfs/dbraw/zinc/06/05/95/570060595.db2.gz YLLMACQRRCEVSO-WKILWMFISA-N 0 0 467.975 2.450 50 0 JEAARN CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccccc21 ZINC000245279473 570061481 /nfs/dbraw/zinc/06/14/81/570061481.db2.gz FZJVKXYSQNGPJI-IERDGZPVSA-N 0 0 473.551 2.151 50 0 JEAARN C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245284005 570062296 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/nfs/dbraw/zinc/16/86/13/195168613.db2.gz XGHLLJAPHKKWJR-UHFFFAOYSA-N 0 0 451.520 2.102 50 0 JEAARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012882751 195169427 /nfs/dbraw/zinc/16/94/27/195169427.db2.gz WDOSHAZEVLFMIE-KKSJDHSTSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O ZINC000012884595 195169961 /nfs/dbraw/zinc/16/99/61/195169961.db2.gz RTOSPIDHNQUOBD-UHFFFAOYSA-N 0 0 492.598 2.453 50 0 JEAARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000012888788 195171553 /nfs/dbraw/zinc/17/15/53/195171553.db2.gz FNRXVDIFIROTOI-MRXNPFEDSA-N 0 0 462.506 2.285 50 0 JEAARN COC(=O)c1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)s1 ZINC000012890321 195172581 /nfs/dbraw/zinc/17/25/81/195172581.db2.gz DWPHKCNRSDZXCY-UHFFFAOYSA-N 0 0 451.526 2.172 50 0 JEAARN CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000012890599 195172602 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O=C([O-])[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020725445 195207259 /nfs/dbraw/zinc/20/72/59/195207259.db2.gz IIOBHXFTIMCBLW-RUZDIDTESA-N 0 0 462.550 2.437 50 0 JEAARN Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)nc2n1 ZINC000020818512 195229328 /nfs/dbraw/zinc/22/93/28/195229328.db2.gz RFMFWKJSSWPMAV-UHFFFAOYSA-N 0 0 486.554 2.020 50 0 JEAARN O=C([C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21)N1CCN(Cc2ccccc2)CC1 ZINC000020856406 195231889 /nfs/dbraw/zinc/23/18/89/195231889.db2.gz NOJJYNHCBDXZRJ-LJQANCHMSA-N 0 0 471.608 2.189 50 0 JEAARN O=C(CCN1CCOCC1)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2 ZINC000020840938 195229986 /nfs/dbraw/zinc/22/99/86/195229986.db2.gz ODJLZTDZFXQOIH-UHFFFAOYSA-N 0 0 478.593 2.443 50 0 JEAARN CCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000020849023 195230549 /nfs/dbraw/zinc/23/05/49/195230549.db2.gz UYQJDLKEMFKTQY-HXUWFJFHSA-N 0 0 460.508 2.349 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Cl)cc1F)C(=O)OC ZINC000020744422 195214800 /nfs/dbraw/zinc/21/48/00/195214800.db2.gz JHTSGPSOJNLFAS-MAUKXSAKSA-N 0 0 452.870 2.354 50 0 JEAARN O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000020745154 195214807 /nfs/dbraw/zinc/21/48/07/195214807.db2.gz CYFVNOKQVCQTKW-SFHVURJKSA-N 0 0 470.913 2.228 50 0 JEAARN O=S(=O)(c1cccc2cccnc21)N1CCN(CCOc2cccc(CN3CCOCC3)c2)CC1 ZINC000020782561 195224876 /nfs/dbraw/zinc/22/48/76/195224876.db2.gz ACPKARLCOIVUHJ-UHFFFAOYSA-N 0 0 496.633 2.452 50 0 JEAARN Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000020893834 195238631 /nfs/dbraw/zinc/23/86/31/195238631.db2.gz SYTROSSPBSFKHX-UHFFFAOYSA-N 0 0 474.564 2.072 50 0 JEAARN COC[C@H](C)NC(=O)c1c(=O)cc(C)n(CCCN2CCOCC2)c1Cc1cccc(F)c1 ZINC000020906557 195245439 /nfs/dbraw/zinc/24/54/39/195245439.db2.gz NNFVHAPCZFMBBS-SFHVURJKSA-N 0 0 459.562 2.374 50 0 JEAARN COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 ZINC000020906587 195245620 /nfs/dbraw/zinc/24/56/20/195245620.db2.gz RBVDTEWIHWNHKU-FQEVSTJZSA-N 0 0 471.529 2.222 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)(c2ccccc2F)C1=O ZINC000020914849 195246170 /nfs/dbraw/zinc/24/61/70/195246170.db2.gz QHHVZDBIKWFDDJ-DEOSSOPVSA-N 0 0 488.947 2.256 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020858150 195232380 /nfs/dbraw/zinc/23/23/80/195232380.db2.gz GKMOHIZPBSPMDK-HXUWFJFHSA-N 0 0 460.508 2.267 50 0 JEAARN CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(C(=O)c5ccco5)CC4)nc(CC)n23)s1 ZINC000020862650 195233998 /nfs/dbraw/zinc/23/39/98/195233998.db2.gz DEFIRCKJFPMXKR-UHFFFAOYSA-N 0 0 467.551 2.413 50 0 JEAARN C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@@H](C)C(=O)NC1CCCC1 ZINC000020883318 195236367 /nfs/dbraw/zinc/23/63/67/195236367.db2.gz OQNGQALXXNDNHL-GDLVEWKHSA-N 0 0 467.371 2.012 50 0 JEAARN CCOc1cc(S(=O)(=O)N2CCC[C@@H](n3nc4ccccc4n3)C2)c(OCC)cc1-n1cnnn1 ZINC000020890642 195236909 /nfs/dbraw/zinc/23/69/09/195236909.db2.gz KCQKDHSMUUWOMQ-MRXNPFEDSA-N 0 0 498.569 2.230 50 0 JEAARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1C ZINC000020980879 195258743 /nfs/dbraw/zinc/25/87/43/195258743.db2.gz LQMBNUQCNDHYAU-XQFWAAQXSA-N 0 0 486.590 2.338 50 0 JEAARN Cc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 ZINC000020923310 195248612 /nfs/dbraw/zinc/24/86/12/195248612.db2.gz ZWDHBZZTTLCCHF-UHFFFAOYSA-N 0 0 461.565 2.093 50 0 JEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1 ZINC000020923536 195248913 /nfs/dbraw/zinc/24/89/13/195248913.db2.gz RMWSJJZOTTXMRX-GOSISDBHSA-N 0 0 455.536 2.254 50 0 JEAARN C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccccc1Br ZINC000020929851 195250880 /nfs/dbraw/zinc/25/08/80/195250880.db2.gz WGLNTPKJPGWRBN-OAQYLSRUSA-N 0 0 494.411 2.128 50 0 JEAARN CCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@@]2(C)C(=O)NCc2ccc(F)cc2)c1 ZINC000020930056 195251198 /nfs/dbraw/zinc/25/11/98/195251198.db2.gz JQXCWFVIXAFDLM-QHCPKHFHSA-N 0 0 461.559 2.462 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccc(F)cc2)[C@](C)(C(=O)NCc2ccc(F)cc2)C1 ZINC000020929955 195251235 /nfs/dbraw/zinc/25/12/35/195251235.db2.gz WJSYTALXVJMYJC-NRFANRHFSA-N 0 0 451.495 2.038 50 0 JEAARN COC(=O)c1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1 ZINC000020933305 195252226 /nfs/dbraw/zinc/25/22/26/195252226.db2.gz IWWWEJJDTCBRFX-UHFFFAOYSA-N 0 0 451.460 2.465 50 0 JEAARN O=c1ccc(-c2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)s2)n[nH]1 ZINC000020984854 195260324 /nfs/dbraw/zinc/26/03/24/195260324.db2.gz BMBYJIDVTLGZOS-UHFFFAOYSA-N 0 0 464.569 2.005 50 0 JEAARN O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020991788 195262209 /nfs/dbraw/zinc/26/22/09/195262209.db2.gz KSCLJKDRGMJBDX-UHFFFAOYSA-N 0 0 471.505 2.035 50 0 JEAARN 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ZINC000014200147 555731689 /nfs/dbraw/zinc/73/16/89/555731689.db2.gz QAVRNHNITALBFT-QFIPXVFZSA-N 0 0 452.492 2.254 50 0 JEAARN Cc1sc2nc(COC(=O)[C@@]34CCC(=O)N3c3ccccc3C(=O)N4C)[nH]c(=O)c2c1C ZINC000014200146 555731694 /nfs/dbraw/zinc/73/16/94/555731694.db2.gz QAVRNHNITALBFT-JOCHJYFZSA-N 0 0 452.492 2.254 50 0 JEAARN CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014200713 555732246 /nfs/dbraw/zinc/73/22/46/555732246.db2.gz PGIVJSNEKQRMAZ-GOSISDBHSA-N 0 0 468.501 2.136 50 0 JEAARN CC(C)CN(C(=O)CN(C)C(=O)c1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000010708199 555735324 /nfs/dbraw/zinc/73/53/24/555735324.db2.gz VOSZWDCAKLOMQB-UHFFFAOYSA-N 0 0 463.966 2.189 50 0 JEAARN Cn1c(-c2ccccc2F)nn(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1=S ZINC000014231946 555737565 /nfs/dbraw/zinc/73/75/65/555737565.db2.gz WTKMWJKJUPIZJI-UHFFFAOYSA-N 0 0 468.624 2.453 50 0 JEAARN CCn1c2ccccc2n(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1=O ZINC000010750286 555737930 /nfs/dbraw/zinc/73/79/30/555737930.db2.gz ZPNCRXHYKBMSMK-UHFFFAOYSA-N 0 0 496.511 2.375 50 0 JEAARN CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(CC)C(=O)c2ccccc2S3(=O)=O)CC1 ZINC000020242935 555739530 /nfs/dbraw/zinc/73/95/30/555739530.db2.gz JQCPRVPIIIKFDM-UHFFFAOYSA-N 0 0 471.535 2.414 50 0 JEAARN CCN1c2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000020242949 555739576 /nfs/dbraw/zinc/73/95/76/555739576.db2.gz HNWBRHUNHYOREN-UHFFFAOYSA-N 0 0 456.520 2.479 50 0 biogenic JEAARN Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1 ZINC000010806350 555741242 /nfs/dbraw/zinc/74/12/42/555741242.db2.gz LYNOXDGGCBZEEB-CQSZACIVSA-N 0 0 467.931 2.248 50 0 JEAARN CC(C)OC(=O)C[C@H](NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1Cl ZINC000010815579 555742138 /nfs/dbraw/zinc/74/21/38/555742138.db2.gz QQQIJMLERUPVMU-KRWDZBQOSA-N 0 0 451.932 2.337 50 0 JEAARN O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CCS(=O)(=O)c1ccc(Br)cc1 ZINC000010864470 555744218 /nfs/dbraw/zinc/74/42/18/555744218.db2.gz CHCGAEMDVMCCGT-IBGZPJMESA-N 0 0 465.325 2.453 50 0 JEAARN COc1ccc(CNc2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)s2)cc1 ZINC000014242702 555744854 /nfs/dbraw/zinc/74/48/54/555744854.db2.gz KJJLWQLPUGAGNB-UHFFFAOYSA-N 0 0 457.585 2.390 50 0 JEAARN COc1cc(C(=O)O[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1 ZINC000014244554 555746453 /nfs/dbraw/zinc/74/64/53/555746453.db2.gz IUNAYLSSMVOOBS-LPHOPBHVSA-N 0 0 461.536 2.465 50 0 JEAARN O=C(CSc1ncnc2sccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000014244617 555746477 /nfs/dbraw/zinc/74/64/77/555746477.db2.gz XYVUZSHNIBZPLC-KRWDZBQOSA-N 0 0 456.549 2.294 50 0 JEAARN C[C@@H](OC(=O)[C@H]1Cc2ccccc2S1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000010908104 555746649 /nfs/dbraw/zinc/74/66/49/555746649.db2.gz ICUWBRCZJBMQOM-FOIQADDNSA-N 0 0 476.576 2.295 50 0 JEAARN O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000014245664 555748276 /nfs/dbraw/zinc/74/82/76/555748276.db2.gz VIBGFZCLQYOXFR-SANMLTNESA-N 0 0 494.617 2.223 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1OCC ZINC000010958771 555748922 /nfs/dbraw/zinc/74/89/22/555748922.db2.gz CUJSSFPTZVZYEX-UHFFFAOYSA-N 0 0 496.607 2.382 50 0 JEAARN COC(=O)c1cc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)ccc1O ZINC000020272580 555749307 /nfs/dbraw/zinc/74/93/07/555749307.db2.gz UZZCTBOBYKRMPW-JTQLQIEISA-N 0 0 452.872 2.397 50 0 JEAARN COC(=O)c1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1OC ZINC000014248197 555751449 /nfs/dbraw/zinc/75/14/49/555751449.db2.gz PYUSIGGQYOJXAU-UHFFFAOYSA-N 0 0 474.457 2.485 50 0 JEAARN CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)n1 ZINC000020281318 555751879 /nfs/dbraw/zinc/75/18/79/555751879.db2.gz SMQWNKXUTUICKX-ZDUSSCGKSA-N 0 0 481.581 2.045 50 0 JEAARN C[C@H]1Oc2ccccc2N(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O ZINC000011005278 555752444 /nfs/dbraw/zinc/75/24/44/555752444.db2.gz VIGIRRXGLSHYLF-QGZVFWFLSA-N 0 0 475.542 2.253 50 0 JEAARN CCOC(=O)C[C@@H](NC(=O)CCc1c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C)c1ccc(C)cc1 ZINC000020283904 555753465 /nfs/dbraw/zinc/75/34/65/555753465.db2.gz HNPALHOOPXUIQI-HXUWFJFHSA-N 0 0 480.565 2.301 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)NC1CCCC1 ZINC000011021554 555753828 /nfs/dbraw/zinc/75/38/28/555753828.db2.gz ZKYUFCZGCSNFHM-UHFFFAOYSA-N 0 0 452.602 2.228 50 0 JEAARN COc1ccc(OC)c(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1 ZINC000020284946 555754158 /nfs/dbraw/zinc/75/41/58/555754158.db2.gz KGQSXXBWAQECIO-LJQANCHMSA-N 0 0 463.512 2.090 50 0 JEAARN COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCOCC2)cc1OC ZINC000020287346 555755742 /nfs/dbraw/zinc/75/57/42/555755742.db2.gz STUDWISCMBDVRZ-IERDGZPVSA-N 0 0 461.584 2.002 50 0 JEAARN C[C@H](NC(=O)C(=O)NCCc1c[nH]c2ccccc12)[C@H](c1cccs1)N1CCN(C)CC1 ZINC000020287734 555756088 /nfs/dbraw/zinc/75/60/88/555756088.db2.gz LWIUZPRWJPWDJC-HTAPYJJXSA-N 0 0 453.612 2.382 50 0 JEAARN C[C@@H](NC(=O)C(=O)NCCc1c[nH]c2ccccc12)[C@H](c1cccs1)N1CCN(C)CC1 ZINC000020287730 555756189 /nfs/dbraw/zinc/75/61/89/555756189.db2.gz LWIUZPRWJPWDJC-VGOFRKELSA-N 0 0 453.612 2.382 50 0 JEAARN C[C@@H](NC(=O)C(=O)N1CCOCC1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020289012 555759276 /nfs/dbraw/zinc/75/92/76/555759276.db2.gz LSMUTCNZKMCKTG-UTKZUKDTSA-N 0 0 460.575 2.114 50 0 JEAARN CCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)[C@@H]1CCS(=O)(=O)C1 ZINC000011126319 555761830 /nfs/dbraw/zinc/76/18/30/555761830.db2.gz PYRQPAFPGAGKNI-GFCCVEGCSA-N 0 0 455.627 2.002 50 0 JEAARN NC(=O)N[C@@H](CC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000011156359 555764000 /nfs/dbraw/zinc/76/40/00/555764000.db2.gz YYOUQBZFTKJALJ-IBGZPJMESA-N 0 0 464.975 2.409 50 0 JEAARN COC(=O)c1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020308452 555764788 /nfs/dbraw/zinc/76/47/88/555764788.db2.gz QCYWIALGCUQCTO-JOCHJYFZSA-N 0 0 478.501 2.466 50 0 JEAARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccc(I)c1 ZINC000011226524 555767950 /nfs/dbraw/zinc/76/79/50/555767950.db2.gz JBNUSCVJOYGJKK-UHFFFAOYSA-N 0 0 486.331 2.242 50 0 JEAARN C[C@@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1 ZINC000020312049 555769977 /nfs/dbraw/zinc/76/99/77/555769977.db2.gz KDGLDSJULGWSNZ-LLVKDONJSA-N 0 0 497.737 2.044 50 0 JEAARN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCCc4ccccc4)C3)cc2oc1=O ZINC000020326778 555773198 /nfs/dbraw/zinc/77/31/98/555773198.db2.gz FRCRYKWUXSFBEA-GOSISDBHSA-N 0 0 457.552 2.281 50 0 JEAARN CCOC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C(=O)OCC)c1C ZINC000011342691 555774331 /nfs/dbraw/zinc/77/43/31/555774331.db2.gz NNJSTIRRXYNAIW-UHFFFAOYSA-N 0 0 480.520 2.193 50 0 JEAARN Cc1cccn2cc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)nc12 ZINC000011394706 555777095 /nfs/dbraw/zinc/77/70/95/555777095.db2.gz SJQSIMXUJBLRFR-UHFFFAOYSA-N 0 0 458.540 2.087 50 0 JEAARN Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 ZINC000011402170 555777549 /nfs/dbraw/zinc/77/75/49/555777549.db2.gz NRNICVVJQOBACL-KVSKMBFKSA-N 0 0 452.573 2.256 50 0 JEAARN CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000011411848 555778625 /nfs/dbraw/zinc/77/86/25/555778625.db2.gz GRGVKELMGFTCLT-MRXNPFEDSA-N 0 0 498.573 2.347 50 0 JEAARN Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCCN1CCOCC1 ZINC000020355512 555783516 /nfs/dbraw/zinc/78/35/16/555783516.db2.gz BWCKMDLVQYLRTJ-UHFFFAOYSA-N 0 0 455.964 2.057 50 0 JEAARN CCn1c(CSc2ncnc3c2cnn3C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000011494736 555784085 /nfs/dbraw/zinc/78/40/85/555784085.db2.gz HHTXSTPIBSHVJV-UHFFFAOYSA-N 0 0 473.584 2.046 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C ZINC000020529443 555794576 /nfs/dbraw/zinc/79/45/76/555794576.db2.gz JOLQMFZIODJUMW-SFHVURJKSA-N 0 0 470.595 2.001 50 0 JEAARN COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c(OC)c1 ZINC000011665793 555794984 /nfs/dbraw/zinc/79/49/84/555794984.db2.gz QXIIAQKIEHBANW-UHFFFAOYSA-N 0 0 459.510 2.499 50 0 JEAARN Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)[nH]n2)cc1 ZINC000014344399 555795293 /nfs/dbraw/zinc/79/52/93/555795293.db2.gz FSEVSFXEWVUDBV-UHFFFAOYSA-N 0 0 468.535 2.303 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccc(F)cc1 ZINC000020530168 555796606 /nfs/dbraw/zinc/79/66/06/555796606.db2.gz DPRAYPZRXLAXLJ-UHFFFAOYSA-N 0 0 463.556 2.365 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC[C@@H]4CCCO4)CC3)cc2C[C@H]1C ZINC000020530214 555796958 /nfs/dbraw/zinc/79/69/58/555796958.db2.gz INLKXXLVKJYWGJ-ZECJPWPQSA-N 0 0 477.627 2.364 50 0 JEAARN O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccc(F)cc1 ZINC000011666304 555797290 /nfs/dbraw/zinc/79/72/90/555797290.db2.gz SHIMHNXMHWCWIZ-UHFFFAOYSA-N 0 0 469.498 2.405 50 0 JEAARN COc1ccc(CNc2nc(N3CCC[C@@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl ZINC000011677851 555798685 /nfs/dbraw/zinc/79/86/85/555798685.db2.gz WEAJZXNPAWBCOA-MRXNPFEDSA-N 0 0 483.960 2.432 50 0 JEAARN Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC(=O)CCSc1ccccc1 ZINC000014360884 555799259 /nfs/dbraw/zinc/79/92/59/555799259.db2.gz GVSUKSKUWTVSII-RGEXLXHISA-N 0 0 451.508 2.348 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21 ZINC000014374769 555801057 /nfs/dbraw/zinc/80/10/57/555801057.db2.gz ONUAFSUHFJFVML-UHFFFAOYSA-N 0 0 456.524 2.218 50 0 JEAARN CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1 ZINC000020532648 555803217 /nfs/dbraw/zinc/80/32/17/555803217.db2.gz HGPXQQLMTTUWAV-UHFFFAOYSA-N 0 0 461.584 2.469 50 0 JEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC(C(N)=O)CC3)c12 ZINC000011696147 555803563 /nfs/dbraw/zinc/80/35/63/555803563.db2.gz RVEAXBCURSMCCF-GOSISDBHSA-N 0 0 481.578 2.104 50 0 JEAARN O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000020556319 555808076 /nfs/dbraw/zinc/80/80/76/555808076.db2.gz NTDIRVCNTSWJSB-UHFFFAOYSA-N 0 0 466.401 2.462 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 ZINC000011751162 555808575 /nfs/dbraw/zinc/80/85/75/555808575.db2.gz XHEMCHWNBUSQRB-NSHDSACASA-N 0 0 476.536 2.331 50 0 JEAARN CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 ZINC000011752161 555808624 /nfs/dbraw/zinc/80/86/24/555808624.db2.gz CBTUHTBLMLBAIM-CQSZACIVSA-N 0 0 475.548 2.239 50 0 JEAARN COc1cccc(NC(=O)CSc2nc(CC(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000011758099 555809483 /nfs/dbraw/zinc/80/94/83/555809483.db2.gz DBMHEBKTAAIRQG-UHFFFAOYSA-N 0 0 457.556 2.355 50 0 JEAARN O=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000020558063 555809578 /nfs/dbraw/zinc/80/95/78/555809578.db2.gz BYDCWMPOHFSGGG-UHFFFAOYSA-N 0 0 490.585 2.427 50 0 JEAARN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000020558097 555809880 /nfs/dbraw/zinc/80/98/80/555809880.db2.gz AJBFUWKSNIHSIZ-UHFFFAOYSA-N 0 0 476.558 2.384 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(-c3ccco3)nc2n(C)c1=O ZINC000011758255 555810010 /nfs/dbraw/zinc/81/00/10/555810010.db2.gz MVFVYYUIMPNQCS-UHFFFAOYSA-N 0 0 463.519 2.359 50 0 JEAARN Cc1cccc(CN2CCN(C(=O)Cn3cc(NC(=O)CCOc4ccccc4)cn3)CC2=O)c1 ZINC000011782278 555812752 /nfs/dbraw/zinc/81/27/52/555812752.db2.gz LJRXFEUPRWFYRG-UHFFFAOYSA-N 0 0 475.549 2.470 50 0 JEAARN CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2ccc(-n4ccnc4)cc2)CC3)CC1 ZINC000011782495 555813028 /nfs/dbraw/zinc/81/30/28/555813028.db2.gz IQIVYPJCCGKVQY-NRFANRHFSA-N 0 0 465.554 2.415 50 0 JEAARN CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3noc(CCC(=O)N4CCCC4)n3)CC2)cc1 ZINC000020562318 555813636 /nfs/dbraw/zinc/81/36/36/555813636.db2.gz MCRHSCPRFHBMQK-UHFFFAOYSA-N 0 0 489.642 2.429 50 0 JEAARN COc1ccc(CN2C[C@@H](OC)CN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2=O)cc1 ZINC000014530314 555817020 /nfs/dbraw/zinc/81/70/20/555817020.db2.gz JWZVZCXXPHXYAL-HXUWFJFHSA-N 0 0 472.538 2.150 50 0 JEAARN CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3CCN(C=O)CC3)c21 ZINC000011785292 555817635 /nfs/dbraw/zinc/81/76/35/555817635.db2.gz LUMPVHSZGTXBAL-UHFFFAOYSA-N 0 0 455.540 2.080 50 0 JEAARN CCOC(=O)N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)CC1 ZINC000011786198 555819283 /nfs/dbraw/zinc/81/92/83/555819283.db2.gz PZVKJPDDTBBAFA-AREMUKBSSA-N 0 0 478.549 2.012 50 0 JEAARN CN1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1 ZINC000020568053 555821373 /nfs/dbraw/zinc/82/13/73/555821373.db2.gz QGNVICBXRSJNJQ-UHFFFAOYSA-N 0 0 450.358 2.399 50 0 JEAARN COc1ccc(F)c(C[C@]2(CCC(=O)NCCc3nc4ccccc4c(=O)[nH]3)CCC(=O)N2)c1 ZINC000011788969 555823613 /nfs/dbraw/zinc/82/36/13/555823613.db2.gz QVCNRWHAQYQVQY-VWLOTQADSA-N 0 0 466.513 2.401 50 0 JEAARN CC[C@H]1CCCCN1C(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(-c2ccccc2OC)c1=O ZINC000020573271 555824976 /nfs/dbraw/zinc/82/49/76/555824976.db2.gz AMTCVVALXGIHNH-KRWDZBQOSA-N 0 0 494.548 2.442 50 0 JEAARN CC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)C2CCN(C(=O)N(C)C)CC2)CC1=O ZINC000014535843 555825027 /nfs/dbraw/zinc/82/50/27/555825027.db2.gz XXFQQHNGYBICDR-JOCHJYFZSA-N 0 0 476.593 2.431 50 0 JEAARN 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IGSVSUPIUJVISJ-CHWSQXEVSA-N 0 0 451.376 2.497 50 0 JEAARN COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC(F)(F)F)C(=O)OC ZINC000031811911 556406505 /nfs/dbraw/zinc/40/65/05/556406505.db2.gz QIMBSVKKIORREB-SUMWQHHRSA-N 0 0 470.404 2.070 50 0 JEAARN CCn1nc(C(C)C)cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000031812555 556406864 /nfs/dbraw/zinc/40/68/64/556406864.db2.gz RMPMBDNPPHCPRA-UHFFFAOYSA-N 0 0 462.572 2.334 50 0 JEAARN O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)[NH+]1CCN(CCOCCO)CC1 ZINC000032104279 556417586 /nfs/dbraw/zinc/41/75/86/556417586.db2.gz CXVIKDYTAQTFAT-XMMPIXPASA-N 0 0 453.539 2.499 50 0 JEAARN CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1ccc(O)cc1 ZINC000032124100 556426655 /nfs/dbraw/zinc/42/66/55/556426655.db2.gz CZZLTSPCACQYHR-FPTDNZKUSA-N 0 0 468.510 2.289 50 0 biogenic JEAARN CCn1c(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032667855 556467190 /nfs/dbraw/zinc/46/71/90/556467190.db2.gz HFHMJWNWVXNVQL-HSZRJFAPSA-N 0 0 499.549 2.002 50 0 JEAARN CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccccc2S(=O)(=O)N2CCOCC2)c1 ZINC000032702329 556472325 /nfs/dbraw/zinc/47/23/25/556472325.db2.gz XKZVZJGLZVBHHY-UHFFFAOYSA-N 0 0 481.596 2.037 50 0 JEAARN NC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c2ccccc2O1 ZINC000032719591 556474233 /nfs/dbraw/zinc/47/42/33/556474233.db2.gz UDBWHAUETLLTQG-OAHLLOKOSA-N 0 0 452.517 2.466 50 0 JEAARN C[C@@H]1C[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(=O)O1 ZINC000032736369 556477640 /nfs/dbraw/zinc/47/76/40/556477640.db2.gz HHPLHILYXKSQCW-QRWLVFNGSA-N 0 0 462.499 2.197 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1OC ZINC000032738644 556478930 /nfs/dbraw/zinc/47/89/30/556478930.db2.gz KMCGPMUEXCOCNZ-QFIPXVFZSA-N 0 0 470.551 2.368 50 0 JEAARN C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1 ZINC000032747306 556484011 /nfs/dbraw/zinc/48/40/11/556484011.db2.gz YNEMUFFPDGVAPG-VHSXEESVSA-N 0 0 456.870 2.484 50 0 JEAARN CS(=O)(=O)CC[C@@H](C(=O)NCCCn1ccc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000032747954 556484684 /nfs/dbraw/zinc/48/46/84/556484684.db2.gz GBSUVQJPCQHLNW-NRFANRHFSA-N 0 0 467.547 2.247 50 0 JEAARN CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000032747923 556484768 /nfs/dbraw/zinc/48/47/68/556484768.db2.gz RKHDFNLCQDQVRF-VBKZILBWSA-N 0 0 467.551 2.035 50 0 JEAARN Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2[nH]c(Cc3ccccc3)nc(=O)c12 ZINC000032768097 556488835 /nfs/dbraw/zinc/48/88/35/556488835.db2.gz HZGKTPBZBRRUDJ-UHFFFAOYSA-N 0 0 468.560 2.461 50 0 JEAARN Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032777877 556492684 /nfs/dbraw/zinc/49/26/84/556492684.db2.gz UAMIWIMEKRPMSW-ZFWWWQNUSA-N 0 0 475.552 2.373 50 0 JEAARN O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000032788107 556494531 /nfs/dbraw/zinc/49/45/31/556494531.db2.gz JKDSTTMTYSAERI-QHCPKHFHSA-N 0 0 488.544 2.390 50 0 JEAARN CNC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 ZINC000032803329 556497659 /nfs/dbraw/zinc/49/76/59/556497659.db2.gz DEZBRPQYUODHLS-UHFFFAOYSA-N 0 0 495.399 2.025 50 0 JEAARN CCn1c2ccccc2n(CC(=O)NCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=O ZINC000032810034 556500127 /nfs/dbraw/zinc/50/01/27/556500127.db2.gz HWMZPRWEKPYISK-UHFFFAOYSA-N 0 0 476.503 2.175 50 0 JEAARN COc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=O)oc21 ZINC000032810657 556501615 /nfs/dbraw/zinc/50/16/15/556501615.db2.gz HNFVQAVMKDYSJA-UHFFFAOYSA-N 0 0 460.483 2.478 50 0 JEAARN CC(=O)N1CCc2cc(S(=O)(=O)N3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)ccc21 ZINC000032811062 556501897 /nfs/dbraw/zinc/50/18/97/556501897.db2.gz WYIGKLUPYFWWFU-DEOSSOPVSA-N 0 0 493.589 2.260 50 0 JEAARN CCc1c(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnc2ncnn21 ZINC000032824396 556505111 /nfs/dbraw/zinc/50/51/11/556505111.db2.gz VYTQCFLUQRHBOW-UHFFFAOYSA-N 0 0 462.432 2.211 50 0 JEAARN CCc1ccccc1NC(=O)CNC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 ZINC000032836142 556507194 /nfs/dbraw/zinc/50/71/94/556507194.db2.gz HDUHRWVGGZIWGI-IBGZPJMESA-N 0 0 477.565 2.221 50 0 JEAARN CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccc(S(N)(=O)=O)cc3C[C@@H]1C)CCCC2 ZINC000032837569 556507538 /nfs/dbraw/zinc/50/75/38/556507538.db2.gz ZCMVOJIZOYHMEG-LBPRGKRZSA-N 0 0 491.591 2.367 50 0 JEAARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)N[C@H]2CCS(=O)(=O)c3ccccc32)C(C)C)c1 ZINC000032841213 556507769 /nfs/dbraw/zinc/50/77/69/556507769.db2.gz CLECCAWYCOGHAV-FPOVZHCZSA-N 0 0 460.552 2.493 50 0 JEAARN CCOC(=O)C1=C(COC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@H]1CC ZINC000032837716 556507780 /nfs/dbraw/zinc/50/77/80/556507780.db2.gz XCUGBQYPQLRIGO-AWEZNQCLSA-N 0 0 452.891 2.496 50 0 JEAARN C[C@@H](Sc1nc2sccc2c(N)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000032841098 556507863 /nfs/dbraw/zinc/50/78/63/556507863.db2.gz YKPKULWTXZQLPX-GFCCVEGCSA-N 0 0 479.609 2.414 50 0 JEAARN COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCn1cnc2c(C)cccc2c1=O ZINC000032847869 556509825 /nfs/dbraw/zinc/50/98/25/556509825.db2.gz BEPYBMNIKJAUTQ-UHFFFAOYSA-N 0 0 461.522 2.397 50 0 JEAARN O=c1cc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2sc3c(n21)CCCC3 ZINC000032850449 556510389 /nfs/dbraw/zinc/51/03/89/556510389.db2.gz RLUSDVNQUOFXMG-UHFFFAOYSA-N 0 0 461.565 2.235 50 0 JEAARN O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000032869157 556517218 /nfs/dbraw/zinc/51/72/18/556517218.db2.gz TZOJQKIJLSREAI-QHCPKHFHSA-N 0 0 458.518 2.485 50 0 JEAARN O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000032869223 556517286 /nfs/dbraw/zinc/51/72/86/556517286.db2.gz SENAWEVYNDGYRQ-UHFFFAOYSA-N 0 0 499.994 2.411 50 0 JEAARN Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C2CC2)cc1 ZINC000032882745 556521724 /nfs/dbraw/zinc/52/17/24/556521724.db2.gz PCQKYDDKIYFHAS-CTNGQTDRSA-N 0 0 462.593 2.342 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882530 556521744 /nfs/dbraw/zinc/52/17/44/556521744.db2.gz FOVNTEROTBSKDJ-MSOLQXFVSA-N 0 0 468.622 2.122 50 0 JEAARN O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000032893752 556524655 /nfs/dbraw/zinc/52/46/55/556524655.db2.gz WNQDNNQRNFYRIP-UHFFFAOYSA-N 0 0 481.521 2.380 50 0 JEAARN Cn1ncc2c1ncnc2N1CCN(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1 ZINC000032899571 556527381 /nfs/dbraw/zinc/52/73/81/556527381.db2.gz XCHJTDPNTOBYJM-UHFFFAOYSA-N 0 0 498.591 2.097 50 0 JEAARN COc1ccc(-c2noc(CN3CCN(C[C@H](O)COCc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000032900893 556528398 /nfs/dbraw/zinc/52/83/98/556528398.db2.gz GPHDAUKTSQGMQZ-FQEVSTJZSA-N 0 0 482.537 2.169 50 0 JEAARN O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1sccc1S(=O)(=O)N1CCCC1 ZINC000032901249 556528800 /nfs/dbraw/zinc/52/88/00/556528800.db2.gz SWAMJUXRQBLGBZ-GOSISDBHSA-N 0 0 464.565 2.290 50 0 JEAARN O=C(CN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000032909556 556532911 /nfs/dbraw/zinc/53/29/11/556532911.db2.gz PRLNDSKWQGXHBU-UHFFFAOYSA-N 0 0 460.481 2.493 50 0 JEAARN Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000032910243 556533676 /nfs/dbraw/zinc/53/36/76/556533676.db2.gz PFQKCXCYRPMXGS-UHFFFAOYSA-N 0 0 476.551 2.275 50 0 JEAARN COCCn1c2ccccc2nc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000032911125 556535886 /nfs/dbraw/zinc/53/58/86/556535886.db2.gz JWWHNUCLBBFLCQ-JOCHJYFZSA-N 0 0 496.589 2.286 50 0 JEAARN CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)C1 ZINC000032913050 556537399 /nfs/dbraw/zinc/53/73/99/556537399.db2.gz QLJBESUACQYSAG-KRWDZBQOSA-N 0 0 487.644 2.260 50 0 JEAARN COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)cc1 ZINC000032927766 556544941 /nfs/dbraw/zinc/54/49/41/556544941.db2.gz LFTXMCYJFITTPX-PGRDOPGGSA-N 0 0 459.524 2.284 50 0 JEAARN CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC2CCN(CC(=O)N3CCCC3)CC2)cc1 ZINC000032934770 556550236 /nfs/dbraw/zinc/55/02/36/556550236.db2.gz IAFRBWJDQSAZAP-UHFFFAOYSA-N 0 0 490.670 2.456 50 0 JEAARN COCCNC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccccc1)n(CCOC)c2=O ZINC000032944328 556557504 /nfs/dbraw/zinc/55/75/04/556557504.db2.gz MNPLDEXEBMTCCS-UHFFFAOYSA-N 0 0 455.536 2.394 50 0 JEAARN Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)CC2)o1 ZINC000032959021 556575036 /nfs/dbraw/zinc/57/50/36/556575036.db2.gz RVHINYQXPSXTMS-OAHLLOKOSA-N 0 0 461.540 2.333 50 0 JEAARN CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl ZINC000008690336 562953815 /nfs/dbraw/zinc/95/38/15/562953815.db2.gz DGIPZTBRLQWHLY-SNVBAGLBSA-N 0 0 461.824 2.479 50 0 JEAARN Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1 ZINC000008589632 562942231 /nfs/dbraw/zinc/94/22/31/562942231.db2.gz YYZCXTDBYGXVIS-UHFFFAOYSA-N 0 0 471.579 2.254 50 0 JEAARN COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1 ZINC000008589659 562942314 /nfs/dbraw/zinc/94/23/14/562942314.db2.gz UVSQDCPEYYLOAR-UHFFFAOYSA-N 0 0 487.578 2.302 50 0 JEAARN COC(=O)[C@H](C)NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc32)CC1 ZINC000008604146 562946268 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O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O ZINC000097674619 569745741 /nfs/dbraw/zinc/74/57/41/569745741.db2.gz FQCYGTQNHFTZPP-FOWTUZBSSA-N 0 0 474.514 2.233 50 0 JEAARN CCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(OC)c2)c1C ZINC000036000948 569745773 /nfs/dbraw/zinc/74/57/73/569745773.db2.gz DHFGDOYATGHRJJ-UHFFFAOYSA-N 0 0 471.554 2.474 50 0 JEAARN COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1 ZINC000097943561 569746235 /nfs/dbraw/zinc/74/62/35/569746235.db2.gz NIKKPNCVVFMWHO-QFIPXVFZSA-N 0 0 479.512 2.224 50 0 JEAARN COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5c(F)cccc5F)CC4)c3CO2)cc1 ZINC000097943558 569746314 /nfs/dbraw/zinc/74/63/14/569746314.db2.gz FBGDDRDYVQYWMK-HXUWFJFHSA-N 0 0 483.475 2.435 50 0 JEAARN CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000036003943 569746770 /nfs/dbraw/zinc/74/67/70/569746770.db2.gz XOBJWLPZDZEBKT-JOCHJYFZSA-N 0 0 487.601 2.334 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3C)NC(=O)N2C)CC1 ZINC000036005510 569747188 /nfs/dbraw/zinc/74/71/88/569747188.db2.gz OLALNGWQZIXVAZ-OAQYLSRUSA-N 0 0 457.575 2.164 50 0 JEAARN COc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000036007296 569747649 /nfs/dbraw/zinc/74/76/49/569747649.db2.gz PTXDBMUICABFEO-CABCVRRESA-N 0 0 469.560 2.038 50 0 JEAARN COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)COC ZINC000036013165 569748393 /nfs/dbraw/zinc/74/83/93/569748393.db2.gz CKYGPQHANYCNIS-UHFFFAOYSA-N 0 0 482.581 2.017 50 0 JEAARN Cc1ccc(C=C2SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1 ZINC000097986019 569748419 /nfs/dbraw/zinc/74/84/19/569748419.db2.gz ZPPFPCRQSPGRNN-FOWTUZBSSA-N 0 0 456.524 2.012 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccsc3)NC(=O)N2CC)CC1 ZINC000036016869 569749375 /nfs/dbraw/zinc/74/93/75/569749375.db2.gz LZWHFYSKDWYCOR-IBGZPJMESA-N 0 0 463.604 2.389 50 0 JEAARN 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2.264 50 0 JEAARN CCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000036387059 569774229 /nfs/dbraw/zinc/77/42/29/569774229.db2.gz WGPOKKUKETWTQF-OAQYLSRUSA-N 0 0 473.595 2.422 50 0 JEAARN O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCc2sccc2[C@H]1c1cccs1 ZINC000036394315 569774737 /nfs/dbraw/zinc/77/47/37/569774737.db2.gz YYQAWNWWGYOPCN-YJYMSZOUSA-N 0 0 463.606 2.449 50 0 JEAARN C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O ZINC000036396531 569774988 /nfs/dbraw/zinc/77/49/88/569774988.db2.gz QXLJUDGCEZCSJT-JOCHJYFZSA-N 0 0 487.354 2.120 50 0 JEAARN COC(=O)c1nn(-c2ccc(OC)cc2)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000100909516 569775079 /nfs/dbraw/zinc/77/50/79/569775079.db2.gz VBQBDXBPQRJXRL-RDJZCZTQSA-N 0 0 458.268 2.365 50 0 JEAARN C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000036435462 569775665 /nfs/dbraw/zinc/77/56/65/569775665.db2.gz OUDQYAYIRAUNLO-PDKZGUECSA-N 0 0 468.437 2.245 50 0 JEAARN 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/nfs/dbraw/zinc/06/65/35/570066535.db2.gz WWMQXOBQGDRPFY-KKSFZXQISA-N 0 0 475.565 2.463 50 0 JEAARN C[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000247517539 570068577 /nfs/dbraw/zinc/06/85/77/570068577.db2.gz KIRQYKCLZNJADX-VUEDXXQZSA-N 0 0 492.619 2.184 50 0 JEAARN CNC(=O)[C@H](c1ccc(Cl)cc1)N(C)CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000247948526 570071558 /nfs/dbraw/zinc/07/15/58/570071558.db2.gz KUALDYGSQYSJNE-FPOVZHCZSA-N 0 0 463.987 2.279 50 0 JEAARN CC(=O)N[C@@H]1[C@H](O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252177647 570079825 /nfs/dbraw/zinc/07/98/25/570079825.db2.gz SHMLRWVBTJRTCU-ZLYONVGSSA-N 0 0 485.574 2.120 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444018 570080584 /nfs/dbraw/zinc/08/05/84/570080584.db2.gz QVMOZOVNDKPIEB-UQBPGWFLSA-N 0 0 464.522 2.483 50 0 JEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H](CCSC)c3nnc4ccccn43)C2=O)cc1 ZINC000252523119 570083136 /nfs/dbraw/zinc/08/31/36/570083136.db2.gz BXHRLKZONJYVSU-MSOLQXFVSA-N 0 0 482.566 2.363 50 0 JEAARN O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000252569112 570083460 /nfs/dbraw/zinc/08/34/60/570083460.db2.gz WBAYUAIFVAMWOA-HXUWFJFHSA-N 0 0 474.521 2.160 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000252625220 570088162 /nfs/dbraw/zinc/08/81/62/570088162.db2.gz QFLVXPHQHTYGDW-JOCHJYFZSA-N 0 0 497.573 2.475 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000252669233 570091647 /nfs/dbraw/zinc/09/16/47/570091647.db2.gz GYCDNPNQITUCBI-HXUWFJFHSA-N 0 0 459.527 2.429 50 0 JEAARN CCOC(=O)C1=C(N)n2c(=O)c(=Cc3ccccc3)sc2=C(C(=O)OC(C)C)[C@@H]1c1ccccc1 ZINC000252669593 570091759 /nfs/dbraw/zinc/09/17/59/570091759.db2.gz HZZZTNSAKLMXEQ-HXUWFJFHSA-N 0 0 490.581 2.329 50 0 JEAARN CCN1c2ccccc2C(=c2sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000252670523 570092051 /nfs/dbraw/zinc/09/20/51/570092051.db2.gz KWNFBCCABJHMAW-SFHVURJKSA-N 0 0 465.556 2.206 50 0 JEAARN CCN1c2ccccc2C(=c2sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000252670522 570092101 /nfs/dbraw/zinc/09/21/01/570092101.db2.gz KWNFBCCABJHMAW-GOSISDBHSA-N 0 0 465.556 2.206 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252676355 570093724 /nfs/dbraw/zinc/09/37/24/570093724.db2.gz WVYBTRYKMHNSTH-QFIPXVFZSA-N 0 0 478.526 2.342 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cnn(CC)c3C)c(=O)n2[C@H]1c1ccc(O)cc1 ZINC000252677562 570093938 /nfs/dbraw/zinc/09/39/38/570093938.db2.gz ZDFARUDKZVNYFP-FQEVSTJZSA-N 0 0 452.536 2.029 50 0 JEAARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCN(C)CC3)[C@H]21 ZINC000253397664 570096061 /nfs/dbraw/zinc/09/60/61/570096061.db2.gz BORTYVWDUWLHLP-DEOSSOPVSA-N 0 0 478.549 2.373 50 0 biogenic JEAARN CC(C)S(=O)(=O)N1CCN(C(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)CC1 ZINC000253413611 570098319 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/nfs/dbraw/zinc/17/53/46/570175346.db2.gz FBPAZCNUJZZHKS-XMMPIXPASA-N 0 0 461.990 2.460 50 0 JEAARN CN(CCn1cccn1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1 ZINC000299786600 570176780 /nfs/dbraw/zinc/17/67/80/570176780.db2.gz WLVFIBUVLSBQTM-IBGZPJMESA-N 0 0 465.554 2.033 50 0 JEAARN CC[C@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)NC(C)(C)c3ccccc3)cc2)CC1 ZINC000408520989 570185699 /nfs/dbraw/zinc/18/56/99/570185699.db2.gz DTGCFLJWFZEUNY-OAQYLSRUSA-N 0 0 459.612 2.429 50 0 JEAARN COc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N2CCCC2)N3C(=O)c2ccco2)cc1OC ZINC000096210129 536714287 /nfs/dbraw/zinc/71/42/87/536714287.db2.gz MZKNFAMZNFHDPJ-IBGZPJMESA-N 0 0 497.548 2.393 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000631349 193863427 /nfs/dbraw/zinc/86/34/27/193863427.db2.gz XZVJJXIXNBATLA-ZRELAVNMSA-N 0 0 480.542 2.434 50 0 JEAARN CC(=O)c1ccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2ccc(C(C)=O)cc2)c4=O)cc1 ZINC000000820916 193917402 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465.959 2.268 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1cccs1 ZINC000001135124 194041508 /nfs/dbraw/zinc/04/15/08/194041508.db2.gz DURQSFQYQOPYNX-GROYHEBESA-N 0 0 451.529 2.182 50 0 JEAARN COc1ccccc1CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O ZINC000001137592 194042757 /nfs/dbraw/zinc/04/27/57/194042757.db2.gz WTDULGYOUOROKX-UHFFFAOYSA-N 0 0 474.320 2.382 50 0 JEAARN CN(c1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1)S(C)(=O)=O ZINC000001141441 194044879 /nfs/dbraw/zinc/04/48/79/194044879.db2.gz ZHUHCJNCERPQLK-UHFFFAOYSA-N 0 0 490.401 2.250 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000001196217 194067399 /nfs/dbraw/zinc/06/73/99/194067399.db2.gz HBIQSBNJUURWMM-OFHGOEMBSA-N 0 0 494.525 2.241 50 0 JEAARN COc1cc(C(=O)N[C@H](NC(=S)N2CCOCC2)C(Cl)(Cl)Cl)cc(OC)c1OC ZINC000001187863 194065216 /nfs/dbraw/zinc/06/52/16/194065216.db2.gz RQZMTKFNSXYMJZ-OAHLLOKOSA-N 0 0 486.805 2.345 50 0 JEAARN 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COc1cc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc(OC)c1OC ZINC000002924738 194170941 /nfs/dbraw/zinc/17/09/41/194170941.db2.gz UHCDETJXTZYGGF-UHFFFAOYSA-N 0 0 486.550 2.118 50 0 JEAARN COc1ccc(S(=O)(=O)N[C@H](CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1 ZINC000002938497 194174551 /nfs/dbraw/zinc/17/45/51/194174551.db2.gz SUQCWFMVCHJDGM-GOSISDBHSA-N 0 0 450.513 2.063 50 0 JEAARN CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2 ZINC000003006918 194202380 /nfs/dbraw/zinc/20/23/80/194202380.db2.gz LBAULEARMSNHGS-UHFFFAOYSA-N 0 0 493.607 2.186 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1 ZINC000003008441 194202855 /nfs/dbraw/zinc/20/28/55/194202855.db2.gz HFTFXKGNMCMREW-UHFFFAOYSA-N 0 0 468.601 2.349 50 0 JEAARN CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1 ZINC000003044346 194216044 /nfs/dbraw/zinc/21/60/44/194216044.db2.gz PNJRXPPRFIYWBX-UHFFFAOYSA-N 0 0 451.479 2.446 50 0 JEAARN Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 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CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000003311892 194277188 /nfs/dbraw/zinc/27/71/88/194277188.db2.gz GAOHGJDEXMTJGH-UHFFFAOYSA-N 0 0 473.551 2.215 50 0 JEAARN CCCn1c(=O)c2ccccc2nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000003313376 194277564 /nfs/dbraw/zinc/27/75/64/194277564.db2.gz DTVIEVGHYAFYLC-UHFFFAOYSA-N 0 0 486.619 2.432 50 0 JEAARN Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003326660 194283470 /nfs/dbraw/zinc/28/34/70/194283470.db2.gz KUBNBBIFRFBCOI-UHFFFAOYSA-N 0 0 498.561 2.306 50 0 JEAARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N ZINC000003335635 194287696 /nfs/dbraw/zinc/28/76/96/194287696.db2.gz JHWURURLLPVABK-UHFFFAOYSA-N 0 0 488.595 2.183 50 0 JEAARN Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000003349247 194295054 /nfs/dbraw/zinc/29/50/54/194295054.db2.gz GSPUQDSRVNABMZ-UHFFFAOYSA-N 0 0 496.589 2.466 50 0 JEAARN Cc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1 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CCS(=O)(=O)N1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)CC1 ZINC000012788363 195129657 /nfs/dbraw/zinc/12/96/57/195129657.db2.gz IKRZBTXNGVHMEC-QGZVFWFLSA-N 0 0 462.037 2.122 50 0 JEAARN COCCN(C(=O)CNc1ccc(C)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012790542 195131395 /nfs/dbraw/zinc/13/13/95/195131395.db2.gz DXOCKJGNCKAGJE-UHFFFAOYSA-N 0 0 471.945 2.220 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@@H]1Cc2cc(Cl)ccc2O1 ZINC000012793028 195133582 /nfs/dbraw/zinc/13/35/82/195133582.db2.gz LRELFZKZFAEMRE-NRFANRHFSA-N 0 0 479.986 2.283 50 0 JEAARN COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)NCC(=O)Nc3cccc(C)c3C)C2=O)cc1 ZINC000012796539 195136200 /nfs/dbraw/zinc/13/62/00/195136200.db2.gz PNESAVMHVKWWNM-RUZDIDTESA-N 0 0 466.538 2.310 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COC(=O)c1cnn2cccnc12 ZINC000012796638 195136490 /nfs/dbraw/zinc/13/64/90/195136490.db2.gz HVXUEGGLXLXKSW-UHFFFAOYSA-N 0 0 487.538 2.098 50 0 JEAARN C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O ZINC000012802239 195139825 /nfs/dbraw/zinc/13/98/25/195139825.db2.gz RORZHUWDSXVEIJ-HXUWFJFHSA-N 0 0 450.846 2.333 50 0 JEAARN O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012804737 195141054 /nfs/dbraw/zinc/14/10/54/195141054.db2.gz YBCDHYPWFYFIGR-OAHLLOKOSA-N 0 0 484.625 2.125 50 0 JEAARN Cc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cc1I ZINC000012806777 195141987 /nfs/dbraw/zinc/14/19/87/195141987.db2.gz PROFXHJWPKGBQQ-UHFFFAOYSA-N 0 0 482.322 2.399 50 0 JEAARN C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccccc1Cl ZINC000012808773 195143260 /nfs/dbraw/zinc/14/32/60/195143260.db2.gz JLCKEPRLUUOIIV-ZDUSSCGKSA-N 0 0 452.964 2.056 50 0 JEAARN O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N1CCC(c2nc3ccccc3s2)CC1 ZINC000012809146 195143296 /nfs/dbraw/zinc/14/32/96/195143296.db2.gz NLJRIBXRUHXSGQ-YVWKXTFCSA-N 0 0 476.624 2.410 50 0 JEAARN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O ZINC000012810038 195143788 /nfs/dbraw/zinc/14/37/88/195143788.db2.gz XZPQPKSFYPBICL-NRFANRHFSA-N 0 0 467.463 2.056 50 0 JEAARN C[C@@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012810746 195144342 /nfs/dbraw/zinc/14/43/42/195144342.db2.gz PTTAUAMBDIQBCB-CYBMUJFWSA-N 0 0 495.941 2.459 50 0 JEAARN CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000012814228 195146060 /nfs/dbraw/zinc/14/60/60/195146060.db2.gz CHRMYNZWLYJFQY-UHFFFAOYSA-N 0 0 461.506 2.233 50 0 JEAARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000012820220 195149093 /nfs/dbraw/zinc/14/90/93/195149093.db2.gz GWKNEFHEXBGBEQ-UHFFFAOYSA-N 0 0 491.573 2.431 50 0 JEAARN Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)CC2)no1 ZINC000012820777 195149149 /nfs/dbraw/zinc/14/91/49/195149149.db2.gz HEMUEFCDNDDKTI-UHFFFAOYSA-N 0 0 483.550 2.180 50 0 JEAARN Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)N2CCOCC2)o1 ZINC000012850846 195154660 /nfs/dbraw/zinc/15/46/60/195154660.db2.gz GTLAIIAOWIEMOZ-JQVVWYNYSA-N 0 0 491.610 2.189 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C1=O ZINC000012850870 195154663 /nfs/dbraw/zinc/15/46/63/195154663.db2.gz IIOLJTSTKRMCJW-JOCHJYFZSA-N 0 0 462.428 2.358 50 0 JEAARN CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O ZINC000012852431 195155249 /nfs/dbraw/zinc/15/52/49/195155249.db2.gz SUEDJAUNWADBRV-KRWDZBQOSA-N 0 0 455.559 2.269 50 0 JEAARN COc1ccccc1CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000012854080 195156372 /nfs/dbraw/zinc/15/63/72/195156372.db2.gz YAMBLOBBZXDKTI-HXUWFJFHSA-N 0 0 455.536 2.077 50 0 JEAARN CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(S(N)(=O)=O)s1 ZINC000012854759 195156827 /nfs/dbraw/zinc/15/68/27/195156827.db2.gz JRQWRFHSNBLQIB-TYUXRXASSA-N 0 0 453.630 2.369 50 0 JEAARN CCN(C(=O)[C@H](C)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000012865860 195161415 /nfs/dbraw/zinc/16/14/15/195161415.db2.gz IDQZCTQURWKDAS-AAEUAGOBSA-N 0 0 479.506 2.077 50 0 JEAARN CC(C)CN(C(=O)COC(=O)C=Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012867695 195162215 /nfs/dbraw/zinc/16/22/15/195162215.db2.gz PPMBNYKTOFCKID-ZHACJKMWSA-N 0 0 466.494 2.006 50 0 JEAARN CCOc1ccc(NC(=O)COc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2OC)cc1 ZINC000012871830 195163888 /nfs/dbraw/zinc/16/38/88/195163888.db2.gz SFDTWGVCMSXEEF-UHFFFAOYSA-N 0 0 455.511 2.449 50 0 JEAARN O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1CN1CCOCC1 ZINC000012872219 195164214 /nfs/dbraw/zinc/16/42/14/195164214.db2.gz INIUYAMZQXBVPN-UHFFFAOYSA-N 0 0 482.606 2.020 50 0 JEAARN CCOc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OCC ZINC000012876290 195166322 /nfs/dbraw/zinc/16/63/22/195166322.db2.gz JEHLESJZBNKZMN-UHFFFAOYSA-N 0 0 486.521 2.120 50 0 JEAARN O=C(CSCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)cc1 ZINC000012877421 195166871 /nfs/dbraw/zinc/16/68/71/195166871.db2.gz FKHVIQCLWGHBSB-UHFFFAOYSA-N 0 0 479.942 2.133 50 0 JEAARN Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1 ZINC000012877415 195166902 /nfs/dbraw/zinc/16/69/02/195166902.db2.gz XXGNEJPRWOJXKD-UHFFFAOYSA-N 0 0 473.551 2.096 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1 ZINC000012877703 195167071 /nfs/dbraw/zinc/16/70/71/195167071.db2.gz HTNPPMMTGJTMNE-KRWDZBQOSA-N 0 0 452.573 2.430 50 0 JEAARN O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000012880237 195167917 /nfs/dbraw/zinc/16/79/17/195167917.db2.gz NLLJHOWYCCTZAJ-LJQANCHMSA-N 0 0 484.578 2.264 50 0 JEAARN Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012881022 195168389 /nfs/dbraw/zinc/16/83/89/195168389.db2.gz CYUKBVOPAXCBNU-WKVINZIJSA-N 0 0 481.936 2.476 50 0 biogenic JEAARN CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)[nH]c1=O ZINC000012881886 195169014 /nfs/dbraw/zinc/16/90/14/195169014.db2.gz DNIPGGQRWMVINR-ZWKOTPCHSA-N 0 0 499.612 2.465 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3cc(S(=O)(=O)N(C)C)ccc3=S)CC2)c(C)c1 ZINC000012882114 195169030 /nfs/dbraw/zinc/16/90/30/195169030.db2.gz MIYSESXBWOMDGK-UHFFFAOYSA-N 0 0 498.696 2.357 50 0 JEAARN O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000012883315 195169733 /nfs/dbraw/zinc/16/97/33/195169733.db2.gz MTMZOFQXBGMBMM-HXUWFJFHSA-N 0 0 480.546 2.263 50 0 JEAARN Cn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nnc1-c1ccccc1 ZINC000012885198 195170286 /nfs/dbraw/zinc/17/02/86/195170286.db2.gz BGINVBCZVQLEBX-FQEVSTJZSA-N 0 0 479.562 2.085 50 0 JEAARN CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)[C@H]1CCS(=O)(=O)C1 ZINC000012890543 195172643 /nfs/dbraw/zinc/17/26/43/195172643.db2.gz PSFDGYCBYWAOLV-KRWDZBQOSA-N 0 0 472.629 2.299 50 0 JEAARN CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012891956 195173284 /nfs/dbraw/zinc/17/32/84/195173284.db2.gz KDVYUBWYWBGDQE-FQEVSTJZSA-N 0 0 453.580 2.380 50 0 JEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O)occ3-c1ccccc1 ZINC000012892062 195173546 /nfs/dbraw/zinc/17/35/46/195173546.db2.gz SXPCDPOSDZZPEX-PMACEKPBSA-N 0 0 467.499 2.331 50 0 biogenic JEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O)occ3-c1ccccc1 ZINC000012892067 195173686 /nfs/dbraw/zinc/17/36/86/195173686.db2.gz SXPCDPOSDZZPEX-WOJBJXKFSA-N 0 0 467.499 2.331 50 0 biogenic JEAARN O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012893815 195174348 /nfs/dbraw/zinc/17/43/48/195174348.db2.gz PFXBFDVKAUYKIN-QFIPXVFZSA-N 0 0 482.606 2.037 50 0 JEAARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)c1C ZINC000012895147 195174918 /nfs/dbraw/zinc/17/49/18/195174918.db2.gz SMNVBFQENONQGW-PGRDOPGGSA-N 0 0 465.641 2.207 50 0 JEAARN COC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C ZINC000012864340 195160741 /nfs/dbraw/zinc/16/07/41/195160741.db2.gz YNPXTODYFBHLPE-IRXDYDNUSA-N 0 0 473.636 2.185 50 0 biogenic JEAARN O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)NC12CC3CC(CC(C3)C1)C2 ZINC000012902688 195178121 /nfs/dbraw/zinc/17/81/21/195178121.db2.gz PJOIWRVDVVKISE-UHFFFAOYSA-N 0 0 453.555 2.356 50 0 JEAARN CCc1cc2c(ncn(NC(=O)CCCN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)c2=O)s1 ZINC000012905087 195179037 /nfs/dbraw/zinc/17/90/37/195179037.db2.gz WBKPLAOWJIKDOM-UHFFFAOYSA-N 0 0 476.580 2.394 50 0 JEAARN O=C(NCCc1c[nH]c2ccccc12)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000012906371 195179767 /nfs/dbraw/zinc/17/97/67/195179767.db2.gz JLFLCLOGLAJQRM-UHFFFAOYSA-N 0 0 480.546 2.003 50 0 JEAARN O=C(COc1ccc2ccccc2c1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000020604457 195180663 /nfs/dbraw/zinc/18/06/63/195180663.db2.gz SRBIBRHFBNVYPZ-UHFFFAOYSA-N 0 0 453.564 2.487 50 0 JEAARN C[C@@H]1CN(C(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)C[C@@H](C)O1 ZINC000020605003 195180875 /nfs/dbraw/zinc/18/08/75/195180875.db2.gz SZIGJXBCZVWRIA-CHWSQXEVSA-N 0 0 489.985 2.076 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)N3CCCCCC3)nc(-c3cccc(F)c3)nc2n(C)c1=O ZINC000020605015 195180903 /nfs/dbraw/zinc/18/09/03/195180903.db2.gz PVRHXLXCVNZGKV-UHFFFAOYSA-N 0 0 457.531 2.328 50 0 JEAARN CCOC(=O)[C@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1cccnc1)C(F)(F)F ZINC000020609064 195182331 /nfs/dbraw/zinc/18/23/31/195182331.db2.gz XTBRFNYNSZUPFX-FQEVSTJZSA-N 0 0 455.433 2.483 50 0 JEAARN COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N12 ZINC000020610254 195183303 /nfs/dbraw/zinc/18/33/03/195183303.db2.gz OQXLDLKOYDBYRU-BKMJKUGQSA-N 0 0 474.561 2.194 50 0 biogenic JEAARN Cn1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020616661 195188440 /nfs/dbraw/zinc/18/84/40/195188440.db2.gz WMACPYHWRXYVLJ-UHFFFAOYSA-N 0 0 486.620 2.336 50 0 JEAARN Cc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)cc1C ZINC000020677445 195202352 /nfs/dbraw/zinc/20/23/52/195202352.db2.gz UCCLXMBCKVPQFC-UHFFFAOYSA-N 0 0 498.605 2.032 50 0 JEAARN O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020713692 195205573 /nfs/dbraw/zinc/20/55/73/195205573.db2.gz OVDADDJUJFUDBM-SANMLTNESA-N 0 0 492.576 2.349 50 0 JEAARN COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c(OC)c1 ZINC000020687909 195205644 /nfs/dbraw/zinc/20/56/44/195205644.db2.gz RQJRTIIWGJJGQH-CALCHBBNSA-N 0 0 453.605 2.255 50 0 JEAARN COC(CN(C)C(=O)c1cnc2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1O)OC ZINC000020726906 195208295 /nfs/dbraw/zinc/20/82/95/195208295.db2.gz GFBCEJSBBOJCIY-UHFFFAOYSA-N 0 0 463.487 2.159 50 0 JEAARN CCOC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000020849045 195230535 /nfs/dbraw/zinc/23/05/35/195230535.db2.gz UUAGNQRWTDXWDX-OAQYLSRUSA-N 0 0 490.534 2.357 50 0 JEAARN Cc1ccc2c(c1)N(C(=O)CN1C(=O)N(c3cc(C)cc(C)c3)[C@H]3CS(=O)(=O)C[C@@H]31)CCO2 ZINC000020848525 195230639 /nfs/dbraw/zinc/23/06/39/195230639.db2.gz BMOXLUCNHCYVPZ-SFTDATJTSA-N 0 0 469.563 2.445 50 0 JEAARN O=C(NCCNS(=O)(=O)c1ccccc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000020746003 195215154 /nfs/dbraw/zinc/21/51/54/195215154.db2.gz HDMMSCVLQCFBQV-AWEZNQCLSA-N 0 0 455.458 2.153 50 0 JEAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)N(C)CC3)OCO2 ZINC000020758634 195216926 /nfs/dbraw/zinc/21/69/26/195216926.db2.gz LQEKCVPFFAGVJZ-LJQANCHMSA-N 0 0 450.499 2.115 50 0 biogenic JEAARN COc1ccc([C@H](CC(=O)NCCN2CCOCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000020766063 195221423 /nfs/dbraw/zinc/22/14/23/195221423.db2.gz SXIHJZHVIAJNLS-NRFANRHFSA-N 0 0 482.002 2.207 50 0 JEAARN Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]CC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020921699 195248057 /nfs/dbraw/zinc/24/80/57/195248057.db2.gz CBPGBZDPQBCKTH-UHFFFAOYSA-N 0 0 450.561 2.394 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)cc1 ZINC000020858250 195232347 /nfs/dbraw/zinc/23/23/47/195232347.db2.gz XUEVPDYXSBFXEH-KRWDZBQOSA-N 0 0 454.863 2.440 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2C)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 ZINC000020858298 195232748 /nfs/dbraw/zinc/23/27/48/195232748.db2.gz LXRDEOOKFIAEKQ-HXUWFJFHSA-N 0 0 460.508 2.273 50 0 JEAARN CC(C)NC(=O)CN1CCN(c2nc(Cc3ccc(Cl)cc3Cl)nc3c2nnn3C)CC1 ZINC000020867864 195234782 /nfs/dbraw/zinc/23/47/82/195234782.db2.gz IQFYEZCMQATDLE-UHFFFAOYSA-N 0 0 477.400 2.303 50 0 JEAARN Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(C)cccc3C)n2)cc1S(=O)(=O)N1CCOCC1 ZINC000020893720 195238271 /nfs/dbraw/zinc/23/82/71/195238271.db2.gz GOCWGWQILLGHGY-UHFFFAOYSA-N 0 0 496.589 2.495 50 0 JEAARN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC[C@H](C(=O)NCCN3CCOCC3)C1)nnc2C ZINC000020938720 195254277 /nfs/dbraw/zinc/25/42/77/195254277.db2.gz BQYPKGCRRBVXDT-NRFANRHFSA-N 0 0 477.613 2.406 50 0 JEAARN COc1cccc(CNC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)c2cccs2)CC3)c1 ZINC000020981095 195258862 /nfs/dbraw/zinc/25/88/62/195258862.db2.gz XNLDFTNZURQWSX-UHFFFAOYSA-N 0 0 476.576 2.470 50 0 biogenic JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCCc2ccccc21 ZINC000020923278 195248563 /nfs/dbraw/zinc/24/85/63/195248563.db2.gz OCALHKOULMNWHR-UHFFFAOYSA-N 0 0 487.603 2.126 50 0 JEAARN O=C([C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000020923517 195248625 /nfs/dbraw/zinc/24/86/25/195248625.db2.gz QOVNAHBUBKWDFQ-QFIPXVFZSA-N 0 0 494.617 2.273 50 0 JEAARN Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1C ZINC000020923290 195248683 /nfs/dbraw/zinc/24/86/83/195248683.db2.gz DZWPKDNSTYTKPK-UHFFFAOYSA-N 0 0 475.592 2.402 50 0 JEAARN CC(C)NS(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(Cl)cc1)C(=O)CO2 ZINC000020933391 195252120 /nfs/dbraw/zinc/25/21/20/195252120.db2.gz BVHOXEGYBUWYHU-UHFFFAOYSA-N 0 0 451.932 2.069 50 0 JEAARN CCOC(=O)N1CCN(S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCCC2)CC1 ZINC000020989906 195261820 /nfs/dbraw/zinc/26/18/20/195261820.db2.gz JHDWPTUEOMZMPH-UHFFFAOYSA-N 0 0 454.593 2.121 50 0 JEAARN COc1cc(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc2c1OCO2 ZINC000020994026 195263065 /nfs/dbraw/zinc/26/30/65/195263065.db2.gz KPJCALRQAJMMRW-UHFFFAOYSA-N 0 0 467.501 2.185 50 0 JEAARN CCSc1nnc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)s1 ZINC000020994744 195263470 /nfs/dbraw/zinc/26/34/70/195263470.db2.gz XEBUXUQULGCVRP-UHFFFAOYSA-N 0 0 450.571 2.237 50 0 JEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(Cc5ccccc5)CC4)nc(C)n3n2)cc1 ZINC000021017959 195266947 /nfs/dbraw/zinc/26/69/47/195266947.db2.gz NNLVZPTUAJQNPI-UHFFFAOYSA-N 0 0 472.549 2.219 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1 ZINC000021022320 195267894 /nfs/dbraw/zinc/26/78/94/195267894.db2.gz SUPJCRFWHJCDEM-JOCHJYFZSA-N 0 0 470.551 2.346 50 0 JEAARN COc1ccccc1N1CCN(C(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)CC1 ZINC000021023758 195268732 /nfs/dbraw/zinc/26/87/32/195268732.db2.gz GLBDEDFKUWHIKL-UHFFFAOYSA-N 0 0 462.485 2.055 50 0 JEAARN Cc1nn(CCC(=O)Nc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000021030079 195269799 /nfs/dbraw/zinc/26/97/99/195269799.db2.gz USRULSNABQUXTK-UHFFFAOYSA-N 0 0 471.377 2.312 50 0 JEAARN O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1 ZINC000021096044 195275280 /nfs/dbraw/zinc/27/52/80/195275280.db2.gz GSKJQWDPVCVIBI-UHFFFAOYSA-N 0 0 470.364 2.470 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccn3)CC1)CCS2 ZINC000021094221 195275349 /nfs/dbraw/zinc/27/53/49/195275349.db2.gz XUNIYARGTGWSMD-UHFFFAOYSA-N 0 0 489.667 2.373 50 0 JEAARN O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCN(Cc2ccccc2)CC1 ZINC000021096951 195275737 /nfs/dbraw/zinc/27/57/37/195275737.db2.gz XAQFCIMWSXIVAU-UHFFFAOYSA-N 0 0 454.552 2.321 50 0 JEAARN CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21 ZINC000021113770 195278102 /nfs/dbraw/zinc/27/81/02/195278102.db2.gz HKSLZICYMYHSRK-HXUWFJFHSA-N 0 0 499.589 2.432 50 0 JEAARN COc1cn(CC(=O)Nc2cc(C)on2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000021114502 195278354 /nfs/dbraw/zinc/27/83/54/195278354.db2.gz LSVKGPFLDXGONZ-UHFFFAOYSA-N 0 0 455.490 2.253 50 0 JEAARN C[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000021128598 195280668 /nfs/dbraw/zinc/28/06/68/195280668.db2.gz KBIQWKBTCTVZLQ-OLZOCXBDSA-N 0 0 499.467 2.276 50 0 JEAARN CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCc4ccccc43)cc21 ZINC000021152582 195283483 /nfs/dbraw/zinc/28/34/83/195283483.db2.gz PJVULOXPXXYCCP-HXUWFJFHSA-N 0 0 455.536 2.174 50 0 JEAARN Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)n1C ZINC000021155850 195284651 /nfs/dbraw/zinc/28/46/51/195284651.db2.gz FNLKIMQGXUMJBV-UHFFFAOYSA-N 0 0 459.616 2.420 50 0 JEAARN CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2O)c1 ZINC000021329575 195294355 /nfs/dbraw/zinc/29/43/55/195294355.db2.gz AKLMWVHZJNJGGC-RHSMWYFYSA-N 0 0 462.572 2.427 50 0 JEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1cc(Cl)ccc1N1CCOCC1 ZINC000021377334 195300681 /nfs/dbraw/zinc/30/06/81/195300681.db2.gz PGMSJZCDLQHVDQ-UHFFFAOYSA-N 0 0 466.991 2.155 50 0 JEAARN COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(OC)c1OC ZINC000021409295 195300994 /nfs/dbraw/zinc/30/09/94/195300994.db2.gz YMTGFQFOKYVYIZ-UHFFFAOYSA-N 0 0 477.508 2.455 50 0 JEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3cc(=O)n4ccsc4n3)c12 ZINC000021441485 195301198 /nfs/dbraw/zinc/30/11/98/195301198.db2.gz NDBUAXHXDGQWSQ-HNNXBMFYSA-N 0 0 499.574 2.403 50 0 JEAARN Cc1cc(NC(=O)COC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)no1 ZINC000021441411 195301219 /nfs/dbraw/zinc/30/12/19/195301219.db2.gz KSWOHRXRCOIRJY-AWEZNQCLSA-N 0 0 473.511 2.069 50 0 JEAARN CCOc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000021528409 195306467 /nfs/dbraw/zinc/30/64/67/195306467.db2.gz FCKVAUZAIRFVPB-JOCHJYFZSA-N 0 0 451.589 2.291 50 0 JEAARN CCOc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000021528407 195306488 /nfs/dbraw/zinc/30/64/88/195306488.db2.gz FCKVAUZAIRFVPB-QFIPXVFZSA-N 0 0 451.589 2.291 50 0 JEAARN CCOCCCN1C(=O)CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021528585 195306972 /nfs/dbraw/zinc/30/69/72/195306972.db2.gz RJSVPNKNLYLBNV-VWLOTQADSA-N 0 0 487.622 2.330 50 0 JEAARN CCc1ccc(CN2C(=O)CN(S(=O)(=O)CC)C[C@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021528718 195307155 /nfs/dbraw/zinc/30/71/55/195307155.db2.gz ZLSXVBVQJRWRJF-XMMPIXPASA-N 0 0 457.596 2.318 50 0 JEAARN CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021528856 195307399 /nfs/dbraw/zinc/30/73/99/195307399.db2.gz BKZKZICOPVUNGF-QFIPXVFZSA-N 0 0 461.609 2.087 50 0 JEAARN CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021528858 195307405 /nfs/dbraw/zinc/30/74/05/195307405.db2.gz BKZKZICOPVUNGF-JOCHJYFZSA-N 0 0 461.609 2.087 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)[C@@](C)(C(=O)NCc2ccccc2OC)C1 ZINC000021528873 195307429 /nfs/dbraw/zinc/30/74/29/195307429.db2.gz MNONYWMUWJHWSD-HSZRJFAPSA-N 0 0 494.013 2.418 50 0 JEAARN COc1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(Cl)cc2)c1 ZINC000021529215 195307841 /nfs/dbraw/zinc/30/78/41/195307841.db2.gz WKBGLLHRLCMSQA-NRFANRHFSA-N 0 0 465.959 2.032 50 0 JEAARN C[C@@]1(C(=O)NCc2ccc(Cl)cc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1 ZINC000021529289 195308163 /nfs/dbraw/zinc/30/81/63/195308163.db2.gz GGEPFZOOQXMHCM-NRFANRHFSA-N 0 0 467.950 2.158 50 0 JEAARN COc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(Cl)cc1 ZINC000021529310 195308321 /nfs/dbraw/zinc/30/83/21/195308321.db2.gz XAYJFJMYPOMQGD-NRFANRHFSA-N 0 0 465.959 2.032 50 0 JEAARN Cc1cccc(N2CCN(S(=O)(=O)CC(=O)Nc3cccc(NC(=O)C4CC4)c3)CC2)c1 ZINC000058333014 195377985 /nfs/dbraw/zinc/37/79/85/195377985.db2.gz LUBXVTSLXMPGRE-UHFFFAOYSA-N 0 0 456.568 2.434 50 0 JEAARN CCOc1ccc(OCC)c(NC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)c1 ZINC000021887746 195325575 /nfs/dbraw/zinc/32/55/75/195325575.db2.gz YYNLYNWQSUMRIS-UHFFFAOYSA-N 0 0 466.556 2.480 50 0 biogenic JEAARN CCn1c(CCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000021924650 195334196 /nfs/dbraw/zinc/33/41/96/195334196.db2.gz RFLQTZXRBOSACR-UHFFFAOYSA-N 0 0 496.593 2.134 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(c1ccc(OC)c(OC)c1)[C@@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926129 195334441 /nfs/dbraw/zinc/33/44/41/195334441.db2.gz ANQXHRLNEFBVOW-RUZDIDTESA-N 0 0 478.505 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CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)ccc1Cl ZINC000008801789 554687246 /nfs/dbraw/zinc/68/72/46/554687246.db2.gz MZEQXVHBSVQKGA-QFIPXVFZSA-N 0 0 490.969 2.312 50 0 JEAARN O=C(CN1N=C(c2ccccc2)CCC1=O)NCCCN1CCN(c2ccccc2F)CC1 ZINC000008812382 554693538 /nfs/dbraw/zinc/69/35/38/554693538.db2.gz GRQRCZVYHMWYNC-UHFFFAOYSA-N 0 0 451.546 2.481 50 0 JEAARN COCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc21 ZINC000008812595 554694185 /nfs/dbraw/zinc/69/41/85/554694185.db2.gz AEVWTHGXUSARAT-UHFFFAOYSA-N 0 0 469.629 2.231 50 0 JEAARN NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000008815729 554697203 /nfs/dbraw/zinc/69/72/03/554697203.db2.gz LRJBQHOSJOMJIN-MOSHPQCFSA-N 0 0 496.545 2.062 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000008824347 554711198 /nfs/dbraw/zinc/71/11/98/554711198.db2.gz VHSYTAWIBUJEOL-MRXNPFEDSA-N 0 0 466.512 2.023 50 0 JEAARN O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000008825000 554712777 /nfs/dbraw/zinc/71/27/77/554712777.db2.gz DUWZTVDSEWSDKR-MRXNPFEDSA-N 0 0 457.478 2.317 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 ZINC000008825736 554714325 /nfs/dbraw/zinc/71/43/25/554714325.db2.gz VCNVNAOAKAUMOB-UHFFFAOYSA-N 0 0 451.298 2.175 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C ZINC000008828480 554718815 /nfs/dbraw/zinc/71/88/15/554718815.db2.gz SVOUSZJNSWPERO-UHFFFAOYSA-N 0 0 471.535 2.228 50 0 JEAARN COc1ccccc1OCCN1c2ccccc2[C@@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O ZINC000008843689 554740976 /nfs/dbraw/zinc/74/09/76/554740976.db2.gz UWBZQXUAZDNWMJ-JOCHJYFZSA-N 0 0 454.508 2.276 50 0 JEAARN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1 ZINC000008854804 554750252 /nfs/dbraw/zinc/75/02/52/554750252.db2.gz ZMEMFUCAJVFYLP-SFHVURJKSA-N 0 0 485.562 2.301 50 0 JEAARN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1=O ZINC000008861222 554758114 /nfs/dbraw/zinc/75/81/14/554758114.db2.gz UFLAMFCNRSFXRN-QFIPXVFZSA-N 0 0 490.969 2.369 50 0 JEAARN CN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008862282 554759917 /nfs/dbraw/zinc/75/99/17/554759917.db2.gz WPSDGDLLARUNSA-UHFFFAOYSA-N 0 0 484.512 2.440 50 0 JEAARN CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc21 ZINC000008870514 554765652 /nfs/dbraw/zinc/76/56/52/554765652.db2.gz KTMLBSZTILEAGY-UHFFFAOYSA-N 0 0 468.509 2.134 50 0 JEAARN COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3cccs3)S(C)(=O)=O)cc21 ZINC000008870498 554765703 /nfs/dbraw/zinc/76/57/03/554765703.db2.gz BXNLRPWLHIWVPL-UHFFFAOYSA-N 0 0 470.550 2.212 50 0 JEAARN C[C@H]1S[C@H](c2ccc(Cl)cc2)N(N=c2nc(N3CCOCC3)nc(N3CCOCC3)[nH]2)C1=O ZINC000008872546 554769033 /nfs/dbraw/zinc/76/90/33/554769033.db2.gz KXICOXGFKLFTAA-RDTXWAMCSA-N 0 0 492.005 2.188 50 0 JEAARN O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC(=O)NCc1ccccc1 ZINC000008877087 554772241 /nfs/dbraw/zinc/77/22/41/554772241.db2.gz PPMYXOALFTUQTD-UHFFFAOYSA-N 0 0 478.482 2.247 50 0 JEAARN C[C@@H]1CCC[C@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)[C@@H]1C ZINC000008877701 554773078 /nfs/dbraw/zinc/77/30/78/554773078.db2.gz RHTLEDBBCUBDDR-QINHECLXSA-N 0 0 461.584 2.114 50 0 JEAARN CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O ZINC000008882203 554777151 /nfs/dbraw/zinc/77/71/51/554777151.db2.gz HTOPFRAYILICLH-GOSISDBHSA-N 0 0 466.462 2.107 50 0 JEAARN Cc1ccc(NC(=O)CN2CCN(C(=O)CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000008883411 554778247 /nfs/dbraw/zinc/77/82/47/554778247.db2.gz UZRVOPMNFIOYRI-UHFFFAOYSA-N 0 0 460.582 2.395 50 0 JEAARN O=C(CSc1nc2ccccc2nc1SCC(=O)NC[C@H]1CCCO1)NC[C@H]1CCCO1 ZINC000008892121 554780068 /nfs/dbraw/zinc/78/00/68/554780068.db2.gz MBXBWQZBXRIZPD-HZPDHXFCSA-N 0 0 476.624 2.404 50 0 JEAARN COC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC(C)C ZINC000008893306 554781852 /nfs/dbraw/zinc/78/18/52/554781852.db2.gz DBFZXPUXVSXDJL-OAHLLOKOSA-N 0 0 468.601 2.276 50 0 JEAARN CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(C)c1=O ZINC000008894030 554782757 /nfs/dbraw/zinc/78/27/57/554782757.db2.gz IZDKTLIXUFMALA-UHFFFAOYSA-N 0 0 460.585 2.093 50 0 JEAARN CCCCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000008894242 554783233 /nfs/dbraw/zinc/78/32/33/554783233.db2.gz KLXGWZNFBWHSLC-UHFFFAOYSA-N 0 0 473.555 2.118 50 0 JEAARN O=C(Cn1cnc2sccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000008898006 554788364 /nfs/dbraw/zinc/78/83/64/554788364.db2.gz BRDBGLOGIILNMR-UHFFFAOYSA-N 0 0 482.953 2.006 50 0 JEAARN Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008900493 554792972 /nfs/dbraw/zinc/79/29/72/554792972.db2.gz OXMYIDADFLWRFI-LJQANCHMSA-N 0 0 457.581 2.279 50 0 JEAARN COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1 ZINC000008934078 554828443 /nfs/dbraw/zinc/82/84/43/554828443.db2.gz SRMFGUAXRNKMFE-UHFFFAOYSA-N 0 0 452.554 2.138 50 0 JEAARN CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000008937561 554830703 /nfs/dbraw/zinc/83/07/03/554830703.db2.gz NUMDMNKXEMYVRD-QFIPXVFZSA-N 0 0 460.437 2.396 50 0 JEAARN CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O ZINC000008943627 554832586 /nfs/dbraw/zinc/83/25/86/554832586.db2.gz OASSFOFKODIHBK-QHCPKHFHSA-N 0 0 488.566 2.131 50 0 JEAARN CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O ZINC000008943634 554832786 /nfs/dbraw/zinc/83/27/86/554832786.db2.gz OASSFOFKODIHBK-HSZRJFAPSA-N 0 0 488.566 2.131 50 0 JEAARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 ZINC000008948125 554833486 /nfs/dbraw/zinc/83/34/86/554833486.db2.gz USNCICLXWOFORT-RUZDIDTESA-N 0 0 466.538 2.329 50 0 JEAARN O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000008949677 554833727 /nfs/dbraw/zinc/83/37/27/554833727.db2.gz KHSFQIFGHMDSBC-UHFFFAOYSA-N 0 0 489.509 2.446 50 0 JEAARN CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1cnn(-c2ccccc2)c1 ZINC000008981682 554847054 /nfs/dbraw/zinc/84/70/54/554847054.db2.gz JKEVTJQOXDRBIQ-UHFFFAOYSA-N 0 0 493.633 2.326 50 0 JEAARN Cc1cc(C)nc(SCCn2c(N3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000009001545 554859395 /nfs/dbraw/zinc/85/93/95/554859395.db2.gz ORGSKXYKTSCBKW-ZIAGYGMSSA-N 0 0 457.604 2.115 50 0 JEAARN Cn1c2nc3n(cc(-c4ccc(NC[C@@H]5CCCO5)cc4)n3C[C@H]3CCCO3)c2c(=O)n(C)c1=O ZINC000009015371 554865756 /nfs/dbraw/zinc/86/57/56/554865756.db2.gz CDZBQMCNFIHXDK-RBUKOAKNSA-N 0 0 478.553 2.123 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC ZINC000009033970 554868349 /nfs/dbraw/zinc/86/83/49/554868349.db2.gz YAOAQWBKBNLBRG-UPCLLVRISA-N 0 0 484.505 2.240 50 0 biogenic JEAARN O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(N2CCOCC2)cc1 ZINC000009056697 554875439 /nfs/dbraw/zinc/87/54/39/554875439.db2.gz CHRWZJUOWJYSIB-UHFFFAOYSA-N 0 0 462.597 2.434 50 0 JEAARN COc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@@H](c3ccco3)C2)cc1 ZINC000009056761 554875680 /nfs/dbraw/zinc/87/56/80/554875680.db2.gz JMKYETIPESFFKR-MRXNPFEDSA-N 0 0 496.911 2.067 50 0 JEAARN Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 ZINC000009057871 554876954 /nfs/dbraw/zinc/87/69/54/554876954.db2.gz VUIMJEWWNNPEKR-GOSISDBHSA-N 0 0 495.623 2.408 50 0 JEAARN COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009063852 554881967 /nfs/dbraw/zinc/88/19/67/554881967.db2.gz LAGHOSJRSXEPDT-UHFFFAOYSA-N 0 0 473.595 2.295 50 0 JEAARN CC(C)OCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 ZINC000009095671 554893749 /nfs/dbraw/zinc/89/37/49/554893749.db2.gz CKUQPSDVSYRBBR-LJQANCHMSA-N 0 0 465.616 2.391 50 0 JEAARN COc1ccc(C(=O)N[C@@H](CO)c2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 ZINC000009095913 554894177 /nfs/dbraw/zinc/89/41/77/554894177.db2.gz MCTLBVIDMDORQZ-BBRMVZONSA-N 0 0 490.611 2.480 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CN2c3ccc(Br)cc3C(=O)C2=O)CC1 ZINC000009096341 554894972 /nfs/dbraw/zinc/89/49/72/554894972.db2.gz XQHZYWDQURATTN-UHFFFAOYSA-N 0 0 458.312 2.336 50 0 JEAARN CCCCN1C(=O)NC(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009109920 554898076 /nfs/dbraw/zinc/89/80/76/554898076.db2.gz FKQGQKFCWZBUIC-FQRUVTKNSA-N 0 0 471.517 2.219 50 0 JEAARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 ZINC000009114011 554901159 /nfs/dbraw/zinc/90/11/59/554901159.db2.gz WSYINNFPRUUXAX-UHFFFAOYSA-N 0 0 472.523 2.299 50 0 JEAARN Cn1c2nnc(CCCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2c2ccsc2c1=O ZINC000009118922 554909028 /nfs/dbraw/zinc/90/90/28/554909028.db2.gz LLCAEASAIJTVCW-UHFFFAOYSA-N 0 0 454.531 2.453 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2nnco2)cc1 ZINC000009119361 554910143 /nfs/dbraw/zinc/91/01/43/554910143.db2.gz FVMYFRGDEBTLTP-UHFFFAOYSA-N 0 0 458.496 2.083 50 0 JEAARN COc1cc2c(cc1OC)CN(C(=O)CCc1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 ZINC000009119658 554911154 /nfs/dbraw/zinc/91/11/54/554911154.db2.gz HWWAVBJHMCBXBM-UHFFFAOYSA-N 0 0 474.579 2.242 50 0 JEAARN 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/nfs/dbraw/zinc/61/60/36/555616036.db2.gz OEVMISIJWHTREL-INIZCTEOSA-N 0 0 481.596 2.081 50 0 JEAARN COc1ccc(-c2noc(CCCCCNC(=O)Cc3c(C)nc4nc(N)nn4c3C)n2)cc1 ZINC000010102255 555618201 /nfs/dbraw/zinc/61/82/01/555618201.db2.gz NAHGKXMAIKKDFA-UHFFFAOYSA-N 0 0 464.530 2.454 50 0 JEAARN C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N1CCCc2ccccc21 ZINC000010150433 555637343 /nfs/dbraw/zinc/63/73/43/555637343.db2.gz ZWQFXZZHFOVUSQ-INIZCTEOSA-N 0 0 476.526 2.371 50 0 JEAARN COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000010166082 555638899 /nfs/dbraw/zinc/63/88/99/555638899.db2.gz JNOQLXWXVVPHRQ-KXBFYZLASA-N 0 0 456.495 2.221 50 0 JEAARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1 ZINC000010188025 555644135 /nfs/dbraw/zinc/64/41/35/555644135.db2.gz ZJLNIRCFQGXANT-IBGZPJMESA-N 0 0 478.534 2.033 50 0 JEAARN CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000013930218 555648064 /nfs/dbraw/zinc/64/80/64/555648064.db2.gz 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COc1cc2c(cc1OC)CN(C(=O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)CC2 ZINC000020566852 555820499 /nfs/dbraw/zinc/82/04/99/555820499.db2.gz SSAUVAYJHIVPOA-UHFFFAOYSA-N 0 0 453.539 2.135 50 0 JEAARN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)N(Cc3cccc(F)c3)C2)nn1 ZINC000011787197 555820946 /nfs/dbraw/zinc/82/09/46/555820946.db2.gz WSRRRMHHLAVITB-VWNXMTODSA-N 0 0 492.555 2.368 50 0 JEAARN COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1ccc(OC)cc1)CC2 ZINC000011787202 555821055 /nfs/dbraw/zinc/82/10/55/555821055.db2.gz HJVSCYONRPTCDC-UHFFFAOYSA-N 0 0 463.490 2.316 50 0 JEAARN Cc1nc(N2CCC(C(=O)NCC3(O)CCCCC3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000011787301 555821367 /nfs/dbraw/zinc/82/13/67/555821367.db2.gz GJARRAIZMXLQJK-UHFFFAOYSA-N 0 0 460.600 2.370 50 0 JEAARN COCCCN1C(=O)C[C@](CC(=O)NC[C@H](C)Oc2cccnc2)(c2ccccc2C)C1=O ZINC000011787943 555822195 /nfs/dbraw/zinc/82/21/95/555822195.db2.gz GPAKBDAEIYJOEJ-UQBPGWFLSA-N 0 0 453.539 2.397 50 0 JEAARN COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1sccc1Cl)CC2 ZINC000014533963 555822244 /nfs/dbraw/zinc/82/22/44/555822244.db2.gz ZUXUCNWACSYMDY-UHFFFAOYSA-N 0 0 450.948 2.499 50 0 JEAARN Cc1nc2ccc(C(=O)N3CC(=O)N(CCCN4CCCC4=O)C[C@@H](OCC4CC4)C3)cc2nc1C ZINC000014534437 555823139 /nfs/dbraw/zinc/82/31/39/555823139.db2.gz FEFUJVIZVINLKV-JOCHJYFZSA-N 0 0 493.608 2.339 50 0 JEAARN O=C(c1coc2c1C(=O)CCC2)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2cccnc2)C1 ZINC000014535093 555824011 /nfs/dbraw/zinc/82/40/11/555824011.db2.gz AEBKTLYPEOYYNE-FQEVSTJZSA-N 0 0 481.549 2.490 50 0 JEAARN COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1 ZINC000020577087 555831663 /nfs/dbraw/zinc/83/16/63/555831663.db2.gz OICXLYWPAYAGTO-UHFFFAOYSA-N 0 0 475.592 2.457 50 0 JEAARN O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000011839265 555832529 /nfs/dbraw/zinc/83/25/29/555832529.db2.gz AAEDSPHKVSEGPI-MHZLTWQESA-N 0 0 492.551 2.421 50 0 JEAARN COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)Cc2cccc(OC)c2)CC1=O ZINC000014543142 555834336 /nfs/dbraw/zinc/83/43/36/555834336.db2.gz JGBFMOODXJAGAH-QHCPKHFHSA-N 0 0 484.549 2.066 50 0 JEAARN O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000011867055 555843653 /nfs/dbraw/zinc/84/36/53/555843653.db2.gz GAEKFQZLPDRKLJ-MRDQGFSESA-N 0 0 468.550 2.320 50 0 biogenic JEAARN COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)CCc1cc(C)cc(C)c1)CC2 ZINC000011869984 555846381 /nfs/dbraw/zinc/84/63/81/555846381.db2.gz XVMAICRUCRQRKX-UHFFFAOYSA-N 0 0 493.564 2.113 50 0 JEAARN COc1ccc([C@@H](CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)NC(C)=O)cc1 ZINC000021131724 555849870 /nfs/dbraw/zinc/84/98/70/555849870.db2.gz RPAQYANKMQNVAS-HSZRJFAPSA-N 0 0 452.555 2.482 50 0 JEAARN COC(=O)C[C@H](NC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1)C(=O)OC ZINC000015005735 555850165 /nfs/dbraw/zinc/85/01/65/555850165.db2.gz RBMBFTNAGKIKMG-QFIPXVFZSA-N 0 0 471.529 2.419 50 0 JEAARN C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(N2CCOCC2)nc1 ZINC000021521343 555850947 /nfs/dbraw/zinc/85/09/47/555850947.db2.gz PSJVLTFRPHOWBW-ZDUSSCGKSA-N 0 0 473.382 2.208 50 0 JEAARN CCOC(=O)N1CCN(C(=O)C[C@@]2(c3ccccc3OC)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000011882387 555851079 /nfs/dbraw/zinc/85/10/79/555851079.db2.gz HXZRHRVOBGUBGC-VWLOTQADSA-N 0 0 471.554 2.325 50 0 JEAARN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)N(Cc3ccccc3F)C2)nn1 ZINC000011882496 555851282 /nfs/dbraw/zinc/85/12/82/555851282.db2.gz BSSKLCZVCXRTGR-QPPBQGQZSA-N 0 0 492.555 2.368 50 0 JEAARN COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 ZINC000011906059 555853789 /nfs/dbraw/zinc/85/37/89/555853789.db2.gz PUFJFRLAOSRPHW-UHFFFAOYSA-N 0 0 472.928 2.302 50 0 JEAARN COCCNS(=O)(=O)c1ccc(C)c(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1 ZINC000021964665 555858234 /nfs/dbraw/zinc/85/82/34/555858234.db2.gz IOCQQDHGVQYLEO-UHFFFAOYSA-N 0 0 456.568 2.437 50 0 JEAARN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3cccc(C)n3)C2)nn1 ZINC000011911122 555858649 /nfs/dbraw/zinc/85/86/49/555858649.db2.gz FHLKMXZJBWHHPQ-IRLDBZIGSA-N 0 0 466.517 2.082 50 0 JEAARN Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1 ZINC000021982275 555859478 /nfs/dbraw/zinc/85/94/78/555859478.db2.gz ZPUUYUUQQGBHBU-HGHGUNKESA-N 0 0 471.416 2.441 50 0 in-vitro JEAARN CCCn1c(COC(=O)CNC(=O)C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000021985302 555859576 /nfs/dbraw/zinc/85/95/76/555859576.db2.gz CKJREUIIQZIGHG-UHFFFAOYSA-N 0 0 464.588 2.436 50 0 JEAARN CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N(Cc2cccnc2)C[C@@H]2CCC(=O)N2)nn1 ZINC000011912894 555862240 /nfs/dbraw/zinc/86/22/40/555862240.db2.gz DKPMKRCDAIPVPZ-NRFANRHFSA-N 0 0 478.528 2.333 50 0 JEAARN CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc4c(c3)CCN4C(C)=O)c(=O)c2c1C ZINC000022034879 555864881 /nfs/dbraw/zinc/86/48/81/555864881.db2.gz CLWNHGNOLAKJAB-UHFFFAOYSA-N 0 0 454.508 2.491 50 0 JEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)C(C)C)cc1 ZINC000022061364 555867995 /nfs/dbraw/zinc/86/79/95/555867995.db2.gz MBKPUELTXLFRKT-QFIPXVFZSA-N 0 0 487.578 2.372 50 0 JEAARN NC(=O)CSc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)s1 ZINC000022068559 555869683 /nfs/dbraw/zinc/86/96/83/555869683.db2.gz YJFIHUKWBGSNBD-UHFFFAOYSA-N 0 0 451.599 2.085 50 0 JEAARN O=CN1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)CC2)CC1 ZINC000011963664 555870280 /nfs/dbraw/zinc/87/02/80/555870280.db2.gz SXKXSBLLQVQEBO-UHFFFAOYSA-N 0 0 466.563 2.061 50 0 JEAARN Cc1cccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)c1 ZINC000011964206 555871061 /nfs/dbraw/zinc/87/10/61/555871061.db2.gz WBPPMYNVPUMQPS-UHFFFAOYSA-N 0 0 451.552 2.477 50 0 JEAARN CCN(C(=O)COC(=O)CSc1ccc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000022080335 555872209 /nfs/dbraw/zinc/87/22/09/555872209.db2.gz HWGFVQWGFHBNPL-UHFFFAOYSA-N 0 0 496.589 2.472 50 0 JEAARN CCn1c(COC(=O)c2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000022080962 555872261 /nfs/dbraw/zinc/87/22/61/555872261.db2.gz SLJBRWKLVUNJQE-UHFFFAOYSA-N 0 0 465.553 2.067 50 0 JEAARN COC(=O)c1cccc(C(=O)N2CCc3nnc(CCNC(=O)c4ccc(C)cc4)n3CC2)c1 ZINC000011968120 555872683 /nfs/dbraw/zinc/87/26/83/555872683.db2.gz YUWYGZMGMREVCB-UHFFFAOYSA-N 0 0 461.522 2.044 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)c1 ZINC000022088660 555872894 /nfs/dbraw/zinc/87/28/94/555872894.db2.gz RRBZNLXPDMNJMJ-UHFFFAOYSA-N 0 0 469.567 2.192 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3cccc(C)n3)CC2)(c2ccccc2Cl)C1=O ZINC000011970973 555873674 /nfs/dbraw/zinc/87/36/74/555873674.db2.gz NDJPHZLAOQFURR-VWLOTQADSA-N 0 0 484.984 2.425 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NC(N)=O)n2CC(C)C)c1 ZINC000015089260 555875761 /nfs/dbraw/zinc/87/57/61/555875761.db2.gz GGVQMFXWWBQTFO-AWEZNQCLSA-N 0 0 482.632 2.307 50 0 JEAARN COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)c(OC)c2c1OCO2 ZINC000015106988 555877398 /nfs/dbraw/zinc/87/73/98/555877398.db2.gz IVRGQBJKLZLESM-AWEZNQCLSA-N 0 0 494.508 2.027 50 0 JEAARN Cc1nn(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 ZINC000022134662 555880479 /nfs/dbraw/zinc/88/04/79/555880479.db2.gz JNRXSPJSWMVNFZ-UHFFFAOYSA-N 0 0 485.566 2.445 50 0 JEAARN O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCCCCC2)cc1 ZINC000011998428 555881001 /nfs/dbraw/zinc/88/10/01/555881001.db2.gz SCTMUXIGKZXJHY-LJQANCHMSA-N 0 0 481.596 2.242 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)CC1 ZINC000012003621 555883140 /nfs/dbraw/zinc/88/31/40/555883140.db2.gz OMLOHKWKJKODOQ-UHFFFAOYSA-N 0 0 471.963 2.393 50 0 JEAARN O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1C(=O)NC1CC1 ZINC000015195331 555883488 /nfs/dbraw/zinc/88/34/88/555883488.db2.gz XIRFVTHDQMGZMQ-UHFFFAOYSA-N 0 0 498.561 2.300 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000012029932 555886541 /nfs/dbraw/zinc/88/65/41/555886541.db2.gz NEUVRXIPAKUDMC-SFHVURJKSA-N 0 0 451.522 2.076 50 0 JEAARN COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c1 ZINC000012031390 555886903 /nfs/dbraw/zinc/88/69/03/555886903.db2.gz 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JEAARN COc1cc2ncn(CCCC(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)c(=O)c2cc1OC ZINC000032848023 556509721 /nfs/dbraw/zinc/50/97/21/556509721.db2.gz IKXDKJMAQHCFMA-JOCHJYFZSA-N 0 0 480.521 2.076 50 0 JEAARN COc1cc2ncn(CCCC(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)c(=O)c2cc1OC ZINC000032848021 556509821 /nfs/dbraw/zinc/50/98/21/556509821.db2.gz IKXDKJMAQHCFMA-QFIPXVFZSA-N 0 0 480.521 2.076 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000032854766 556512194 /nfs/dbraw/zinc/51/21/94/556512194.db2.gz SZBFPQRJOSGHRR-UHFFFAOYSA-N 0 0 483.974 2.476 50 0 JEAARN CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl ZINC000032857721 556512870 /nfs/dbraw/zinc/51/28/70/556512870.db2.gz XJCOTFJPZPHCPA-MNOVXSKESA-N 0 0 457.401 2.377 50 0 JEAARN CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl ZINC000032857717 556512918 /nfs/dbraw/zinc/51/29/18/556512918.db2.gz XJCOTFJPZPHCPA-GHMZBOCLSA-N 0 0 457.401 2.377 50 0 JEAARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000032859607 556514065 /nfs/dbraw/zinc/51/40/65/556514065.db2.gz XQWBMIGJLAHWSO-YTEVENLXSA-N 0 0 478.571 2.374 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000032863083 556514841 /nfs/dbraw/zinc/51/48/41/556514841.db2.gz BUMQBCPNKXQSHA-INIZCTEOSA-N 0 0 461.540 2.244 50 0 JEAARN O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000032868942 556516972 /nfs/dbraw/zinc/51/69/72/556516972.db2.gz LVOBCYSJINGGHF-FQEVSTJZSA-N 0 0 459.959 2.449 50 0 JEAARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N[C@@H](c2nccn2C)c2ccccc2)c1 ZINC000032871706 556518461 /nfs/dbraw/zinc/51/84/61/556518461.db2.gz NTHACCSQUZIFKM-JOCHJYFZSA-N 0 0 463.494 2.400 50 0 JEAARN Cc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2n1 ZINC000032871494 556518468 /nfs/dbraw/zinc/51/84/68/556518468.db2.gz SDSDLVCNFLZUEF-UHFFFAOYSA-N 0 0 498.590 2.338 50 0 JEAARN CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 ZINC000032873600 556518834 /nfs/dbraw/zinc/51/88/34/556518834.db2.gz YRUGCNXWFTYZFL-FQEVSTJZSA-N 0 0 495.985 2.390 50 0 JEAARN CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1nnc2n1CCC2 ZINC000032889078 556523221 /nfs/dbraw/zinc/52/32/21/556523221.db2.gz YFJLBMIGOXTIJD-AWEZNQCLSA-N 0 0 452.378 2.155 50 0 JEAARN CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000032894215 556524619 /nfs/dbraw/zinc/52/46/19/556524619.db2.gz AYZKPNRNVIKPTR-HSZRJFAPSA-N 0 0 469.607 2.404 50 0 JEAARN Cn1c(=O)c2cc(C(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)cnc2n(C)c1=O ZINC000032902535 556529440 /nfs/dbraw/zinc/52/94/40/556529440.db2.gz KWWKCQGWGUHADL-UHFFFAOYSA-N 0 0 480.528 2.474 50 0 JEAARN CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)N[C@H](C)c1ccccc1 ZINC000032905916 556531167 /nfs/dbraw/zinc/53/11/67/556531167.db2.gz PNXBFRRCEMLYCB-KUHUBIRLSA-N 0 0 476.580 2.415 50 0 JEAARN Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 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/nfs/dbraw/zinc/54/45/91/556544591.db2.gz QUWFWBKZYXCNGP-HNNXBMFYSA-N 0 0 469.523 2.135 50 0 JEAARN COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H]2COc3ccccc3C2)c1 ZINC000032928092 556545168 /nfs/dbraw/zinc/54/51/68/556545168.db2.gz WXMWLQFSYYYIPT-CQSZACIVSA-N 0 0 469.357 2.107 50 0 JEAARN C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CN2CCN(CC(=O)N3CCCCC3)CC2)C1=O ZINC000032935499 556550935 /nfs/dbraw/zinc/55/09/35/556550935.db2.gz NOUFUKDVDOXMQQ-JOCHJYFZSA-N 0 0 481.519 2.060 50 0 JEAARN O=C(N[C@H](COc1ccccc1F)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000032936659 556551863 /nfs/dbraw/zinc/55/18/63/556551863.db2.gz AUUFHVXUGGTIMK-YLJYHZDGSA-N 0 0 473.526 2.228 50 0 JEAARN CCCCNS(=O)(=O)c1cccc(NC(=O)C(=O)NCc2ccc(N(CC)CC)nc2)c1 ZINC000032937375 556552408 /nfs/dbraw/zinc/55/24/08/556552408.db2.gz JUQRLWIBJKMASO-UHFFFAOYSA-N 0 0 461.588 2.261 50 0 JEAARN Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCc3ccccc3)CC1)OCC(=O)N2 ZINC000032958599 556573032 /nfs/dbraw/zinc/57/30/32/556573032.db2.gz QGEJAQGASFHORH-UHFFFAOYSA-N 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Cc1c(N2CCC(C(=O)N3CCOCC3)CC2)c(=O)n(CC(C)C)c(=O)n1-c1ccccc1 ZINC000032999363 569613687 /nfs/dbraw/zinc/61/36/87/569613687.db2.gz UEUUZFCYRDFNKW-UHFFFAOYSA-N 0 0 454.571 2.039 50 0 JEAARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000062734725 569614598 /nfs/dbraw/zinc/61/45/98/569614598.db2.gz ALJOQGXIJBNYAO-JOCHJYFZSA-N 0 0 493.995 2.324 50 0 JEAARN CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCN(C5CCCCC5)CC4)cc32)no1 ZINC000064450662 569617203 /nfs/dbraw/zinc/61/72/03/569617203.db2.gz KMPHZYOJVNCOHG-UHFFFAOYSA-N 0 0 489.598 2.197 50 0 JEAARN COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)c1 ZINC000033021182 569618824 /nfs/dbraw/zinc/61/88/24/569618824.db2.gz ZMSWGFWOVNSVCH-CQSZACIVSA-N 0 0 475.523 2.074 50 0 JEAARN COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)C2)cc(OC)c1 ZINC000033021476 569618950 /nfs/dbraw/zinc/61/89/50/569618950.db2.gz QGFKLAHZBHSNEP-LSDHHAIUSA-N 0 0 489.550 2.463 50 0 JEAARN 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COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)cc1 ZINC000064874398 569641569 /nfs/dbraw/zinc/64/15/69/569641569.db2.gz KAUKYPKIAYUUMD-UHFFFAOYSA-N 0 0 479.880 2.080 50 0 JEAARN COc1cccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)c1 ZINC000064887646 569641687 /nfs/dbraw/zinc/64/16/87/569641687.db2.gz JOCVZAJBGRQCQT-UHFFFAOYSA-N 0 0 481.896 2.311 50 0 JEAARN COc1cccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)c1 ZINC000064887647 569641694 /nfs/dbraw/zinc/64/16/94/569641694.db2.gz HTOGGTNDQFGHCC-UHFFFAOYSA-N 0 0 451.870 2.302 50 0 JEAARN CN1CCN(c2nc(N3CCCCC3)nc3c2CN(C(=O)COc2ccccc2)CC3)CC1 ZINC000034677012 569641742 /nfs/dbraw/zinc/64/17/42/569641742.db2.gz MNANXJQBYQZXHY-UHFFFAOYSA-N 0 0 450.587 2.182 50 0 JEAARN CCOC(=O)c1ccccc1NC(=O)Cn1c2nccnc2c(=O)n(CCc2ccccc2)c1=O ZINC000064887691 569641833 /nfs/dbraw/zinc/64/18/33/569641833.db2.gz HXGFSJFXLHLVFF-UHFFFAOYSA-N 0 0 473.489 2.011 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 ZINC000064889218 569642558 /nfs/dbraw/zinc/64/25/58/569642558.db2.gz YMQHMNORAOTSPX-UHFFFAOYSA-N 0 0 456.528 2.203 50 0 JEAARN O=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCN(Cc2ccccc2)CC1 ZINC000064889270 569642591 /nfs/dbraw/zinc/64/25/91/569642591.db2.gz SOFBLAUSVQVSBU-UHFFFAOYSA-N 0 0 496.637 2.340 50 0 JEAARN CC(C)[C@@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C(=O)NCc1cccnc1 ZINC000034678940 569642672 /nfs/dbraw/zinc/64/26/72/569642672.db2.gz BGAAOHUYWNWIMX-HSZRJFAPSA-N 0 0 474.565 2.395 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000064889406 569642693 /nfs/dbraw/zinc/64/26/93/569642693.db2.gz LLNQPFHPORNCHY-UHFFFAOYSA-N 0 0 484.626 2.196 50 0 JEAARN COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)[C@H](C)O3)CC1 ZINC000064889842 569643154 /nfs/dbraw/zinc/64/31/54/569643154.db2.gz FXTQZAYLMNMPNK-ZDUSSCGKSA-N 0 0 479.942 2.215 50 0 JEAARN CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)CCc4ccc(OC)cc4)CC3)cc2NC1=O ZINC000064890144 569643516 /nfs/dbraw/zinc/64/35/16/569643516.db2.gz YBKGHECLZIOSBQ-OAQYLSRUSA-N 0 0 487.578 2.270 50 0 JEAARN CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2NC1=O ZINC000064890135 569643595 /nfs/dbraw/zinc/64/35/95/569643595.db2.gz OMRQTTGVNFXESH-IBGZPJMESA-N 0 0 461.515 2.011 50 0 JEAARN Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2c1CCN(S(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000064893300 569644864 /nfs/dbraw/zinc/64/48/64/569644864.db2.gz SIFJSOANTGWTHC-UHFFFAOYSA-N 0 0 488.953 2.479 50 0 JEAARN COc1ccccc1N1CCN(C[C@@H]2CN(S(=O)(=O)c3ccc(C)c(F)c3)CCO2)CC1 ZINC000034685833 569645160 /nfs/dbraw/zinc/64/51/60/569645160.db2.gz GHGYFPPVMGXQMN-LJQANCHMSA-N 0 0 463.575 2.354 50 0 JEAARN Cc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000064921277 569645445 /nfs/dbraw/zinc/64/54/45/569645445.db2.gz KXAVVZRDSUYXQY-KRWDZBQOSA-N 0 0 463.943 2.449 50 0 JEAARN COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1 ZINC000064921568 569645559 /nfs/dbraw/zinc/64/55/59/569645559.db2.gz IBDPQQJFJALQJP-OAHLLOKOSA-N 0 0 473.551 2.132 50 0 JEAARN C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1)c1ccccc1 ZINC000064921378 569645566 /nfs/dbraw/zinc/64/55/66/569645566.db2.gz ZUOFMGRWLWNPIV-MRXNPFEDSA-N 0 0 457.552 2.338 50 0 JEAARN Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)cc1 ZINC000064921577 569645583 /nfs/dbraw/zinc/64/55/83/569645583.db2.gz OPYDSPSJSQCIHR-INIZCTEOSA-N 0 0 457.552 2.432 50 0 JEAARN COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)c1 ZINC000064921643 569645680 /nfs/dbraw/zinc/64/56/80/569645680.db2.gz GYADSLJCPOVQKR-AWEZNQCLSA-N 0 0 489.550 2.463 50 0 JEAARN CC(C)CN(C[C@@H]1CN(C[C@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000034691343 569645873 /nfs/dbraw/zinc/64/58/73/569645873.db2.gz LLFXRJVWMJXGTP-URXFXBBRSA-N 0 0 460.571 2.422 50 0 JEAARN O=C(Nc1ccccc1)N1CCO[C@H](CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1 ZINC000034692149 569646228 /nfs/dbraw/zinc/64/62/28/569646228.db2.gz KHKXSPNDTDAAPT-OAQYLSRUSA-N 0 0 466.538 2.496 50 0 JEAARN COc1cccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)NCc4ccccc4)CCO3)CC2)c1 ZINC000034692145 569646300 /nfs/dbraw/zinc/64/63/00/569646300.db2.gz XHRFWRWSJMKBLB-XMMPIXPASA-N 0 0 466.582 2.454 50 0 JEAARN Cc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 ZINC000064924980 569646417 /nfs/dbraw/zinc/64/64/17/569646417.db2.gz JBAJCFODYVDHHV-UHFFFAOYSA-N 0 0 464.526 2.093 50 0 JEAARN COc1cccc(C(=O)N(CCN2CCOCC2)C[C@@H]2CN(C(=O)Nc3ccccc3)CCO2)c1 ZINC000034692263 569646482 /nfs/dbraw/zinc/64/64/82/569646482.db2.gz IORSTFWJFHBVQX-XMMPIXPASA-N 0 0 482.581 2.403 50 0 JEAARN COc1ccc(NC(=O)c2cc(=O)n(C(C)C)c3c2c(=O)n(C(C)C)c(=O)n3C)c(OC)c1 ZINC000064925995 569646555 /nfs/dbraw/zinc/64/65/55/569646555.db2.gz GRSHPJRBSHUSGZ-UHFFFAOYSA-N 0 0 456.499 2.293 50 0 JEAARN COC(=O)c1ccc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccccc2C)o1 ZINC000034694328 569647229 /nfs/dbraw/zinc/64/72/29/569647229.db2.gz NETFLVIAXCJBFN-INIZCTEOSA-N 0 0 464.478 2.264 50 0 JEAARN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)N3CCN(CC)CC3)c1)NC(=O)CCC2=O ZINC000065020743 569648219 /nfs/dbraw/zinc/64/82/19/569648219.db2.gz BLTKPFWHFLKXDU-UHFFFAOYSA-N 0 0 489.598 2.210 50 0 JEAARN Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)n1 ZINC000065021987 569648581 /nfs/dbraw/zinc/64/85/81/569648581.db2.gz IFDDXYZJUVOSNS-UHFFFAOYSA-N 0 0 452.583 2.404 50 0 JEAARN C[C@@H](Cc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 ZINC000065022087 569648650 /nfs/dbraw/zinc/64/86/50/569648650.db2.gz UORUPFAZOZKGFB-AWEZNQCLSA-N 0 0 463.581 2.341 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1 ZINC000034710076 569650673 /nfs/dbraw/zinc/65/06/73/569650673.db2.gz BZEQKYVABXXQGE-AABGKKOBSA-N 0 0 476.570 2.084 50 0 JEAARN CCCCN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc(OC)c2)cnc1N1CC[NH2+]CC1 ZINC000065025322 569650727 /nfs/dbraw/zinc/65/07/27/569650727.db2.gz BGELCQBMGNDEQE-UHFFFAOYSA-N 0 0 461.588 2.173 50 0 JEAARN O=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)N1CCN(C(=O)c2ccco2)CC1 ZINC000065030757 569652104 /nfs/dbraw/zinc/65/21/04/569652104.db2.gz GRTIOKVIGQVEBE-UHFFFAOYSA-N 0 0 496.593 2.088 50 0 JEAARN COc1ccc(C2(C(=O)N3CCN(S(=O)(=O)c4ccc5[nH]c(=O)sc5c4)CC3)CC2)cc1 ZINC000065032524 569652261 /nfs/dbraw/zinc/65/22/61/569652261.db2.gz VUGSTXHPJJDNGE-UHFFFAOYSA-N 0 0 473.576 2.163 50 0 JEAARN O=C(Cc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1 ZINC000065032494 569652283 /nfs/dbraw/zinc/65/22/83/569652283.db2.gz OFDXPUVYPNIUBE-UHFFFAOYSA-N 0 0 451.957 2.319 50 0 JEAARN O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1 ZINC000065032498 569652305 /nfs/dbraw/zinc/65/23/05/569652305.db2.gz UIMVTINCQIDXPP-UHFFFAOYSA-N 0 0 467.956 2.155 50 0 JEAARN COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 ZINC000065032684 569652354 /nfs/dbraw/zinc/65/23/54/569652354.db2.gz DWIFMNMKAGEOJA-JXMROGBWSA-N 0 0 473.576 2.155 50 0 JEAARN COc1cc(NC(=O)Cn2c(=O)c3cnc(-c4ccc(Cl)cc4)nc3n(C)c2=O)cc(OC)c1 ZINC000065057117 569654385 /nfs/dbraw/zinc/65/43/85/569654385.db2.gz SXCOCERSPNOFOD-UHFFFAOYSA-N 0 0 481.896 2.467 50 0 JEAARN CCn1c(=O)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2cnc(-c3ccccc3)nc21 ZINC000065057250 569654469 /nfs/dbraw/zinc/65/44/69/569654469.db2.gz MIXMPAMDUBRJAJ-UHFFFAOYSA-N 0 0 488.523 2.128 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)N2CCN(C(=O)c3ccccc3C)CC2)CC1 ZINC000065061602 569655446 /nfs/dbraw/zinc/65/54/46/569655446.db2.gz WAHOSVHQISUYEZ-UHFFFAOYSA-N 0 0 488.610 2.375 50 0 JEAARN CN1CCN(c2nc3c(c(N4CCCC4)n2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1 ZINC000034756663 569656637 /nfs/dbraw/zinc/65/66/37/569656637.db2.gz AUNRJDXLZLXLLG-UHFFFAOYSA-N 0 0 477.034 2.229 50 0 JEAARN O=C(NCCCN1CCOCC1)c1cccc(CN2C(=O)C[C@@H](c3ccccc3)NC2=O)c1 ZINC000034761217 569657853 /nfs/dbraw/zinc/65/78/53/569657853.db2.gz RBRWBLHXLSECDJ-QFIPXVFZSA-N 0 0 450.539 2.322 50 0 JEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)cc1 ZINC000065075905 569658179 /nfs/dbraw/zinc/65/81/79/569658179.db2.gz LDKXJMWYFXSOMG-UHFFFAOYSA-N 0 0 459.524 2.331 50 0 JEAARN O=C(CN1c2ccc(S(=O)(=O)N3CCOCC3)cc2CCCC1=O)Nc1cccc(F)c1 ZINC000065078875 569659105 /nfs/dbraw/zinc/65/91/05/569659105.db2.gz NBTJIMWTXYZNPH-UHFFFAOYSA-N 0 0 461.515 2.155 50 0 JEAARN Cc1ccc(Cn2cccc2C(=O)C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1C ZINC000065084838 569660279 /nfs/dbraw/zinc/66/02/79/569660279.db2.gz FOHIXELCZJKOSE-UHFFFAOYSA-N 0 0 488.592 2.311 50 0 JEAARN CC(C)n1c2ccc(S(=O)(=O)N3CCC(CC(=O)NC[C@@H]4CCCO4)CC3)cc2oc1=O ZINC000065086094 569660633 /nfs/dbraw/zinc/66/06/33/569660633.db2.gz AUBDHZVOLCFFSM-KRWDZBQOSA-N 0 0 465.572 2.261 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1 ZINC000034798103 569660988 /nfs/dbraw/zinc/66/09/88/569660988.db2.gz DNQVIOJNCNLERP-QFIPXVFZSA-N 0 0 468.579 2.453 50 0 JEAARN CCOC(=O)N1CCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)CC1 ZINC000034811301 569661826 /nfs/dbraw/zinc/66/18/26/569661826.db2.gz IHMBTTWRSVYCCW-UHFFFAOYSA-N 0 0 463.897 2.246 50 0 JEAARN Cc1ccc(CNC(=O)c2ccc3nn(CC(=O)N4CCc5ccccc5C4)c(=O)n3c2)cc1 ZINC000065100377 569662804 /nfs/dbraw/zinc/66/28/04/569662804.db2.gz FPSFPOPIHPKOKN-UHFFFAOYSA-N 0 0 455.518 2.319 50 0 JEAARN CCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(OCC)cc4)c(=O)c3s2)CC1 ZINC000065101093 569663609 /nfs/dbraw/zinc/66/36/09/569663609.db2.gz QRTZTZBRLPHWSF-UHFFFAOYSA-N 0 0 484.582 2.243 50 0 JEAARN CNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(C)c(C)c4)c(=O)c3s2)CC1 ZINC000065101015 569663618 /nfs/dbraw/zinc/66/36/18/569663618.db2.gz HKYUGZDEYALEJD-UHFFFAOYSA-N 0 0 454.556 2.071 50 0 JEAARN CCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(C)cc4F)c(=O)c3s2)CC1 ZINC000065101147 569663724 /nfs/dbraw/zinc/66/37/24/569663724.db2.gz CTENYJRDBLUSTR-UHFFFAOYSA-N 0 0 472.546 2.292 50 0 JEAARN CCNC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4ccccc4Cl)c(=O)c3s2)CC1 ZINC000065101124 569663766 /nfs/dbraw/zinc/66/37/66/569663766.db2.gz ZKVVFAZDLOCJEC-UHFFFAOYSA-N 0 0 489.001 2.175 50 0 JEAARN CCCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)=O)c4)c(=O)c3s2)CC1 ZINC000065101169 569663768 /nfs/dbraw/zinc/66/37/68/569663768.db2.gz SAFCXJXPJQDQKQ-UHFFFAOYSA-N 0 0 496.593 2.437 50 0 JEAARN CC(=O)c1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC(C)C)CC4)sc3c2=O)c1 ZINC000065101249 569663858 /nfs/dbraw/zinc/66/38/58/569663858.db2.gz TXACPYJZJQVCPK-UHFFFAOYSA-N 0 0 496.593 2.435 50 0 JEAARN CCOc1ccccc1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O ZINC000065101367 569664039 /nfs/dbraw/zinc/66/40/39/569664039.db2.gz BGHPGBBFZLELLL-UHFFFAOYSA-N 0 0 496.593 2.385 50 0 JEAARN O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cccc(F)c1 ZINC000065101316 569664047 /nfs/dbraw/zinc/66/40/47/569664047.db2.gz OWNQFJDSNFUQHV-UHFFFAOYSA-N 0 0 470.530 2.126 50 0 JEAARN Cc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1F ZINC000065101334 569664057 /nfs/dbraw/zinc/66/40/57/569664057.db2.gz KYGSQWALSMDCOS-UHFFFAOYSA-N 0 0 484.557 2.434 50 0 JEAARN COc1cccc(CNC(=O)Cn2c3ccccc3nc(CCC(=O)NCC(C)C)c2=O)c1OC ZINC000065101686 569664084 /nfs/dbraw/zinc/66/40/84/569664084.db2.gz HIOXHUDKGNHGFJ-UHFFFAOYSA-N 0 0 480.565 2.435 50 0 JEAARN CNC(=O)CCc1nc2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O ZINC000065101619 569664158 /nfs/dbraw/zinc/66/41/58/569664158.db2.gz MMFZRTHQQZMJSU-UHFFFAOYSA-N 0 0 457.328 2.154 50 0 JEAARN O=C(c1noc2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc21)N1CCOCC1 ZINC000065115396 569665630 /nfs/dbraw/zinc/66/56/30/569665630.db2.gz AVKVUNUXWOCLMI-UHFFFAOYSA-N 0 0 490.969 2.465 50 0 JEAARN COc1ccc(-c2c(C(=O)N3CCOCC3)nn3c2nc(C)cc3C)cc1S(=O)(=O)N1CCCC1 ZINC000065119037 569667133 /nfs/dbraw/zinc/66/71/33/569667133.db2.gz JGARHSDOWCPWGY-UHFFFAOYSA-N 0 0 499.593 2.279 50 0 JEAARN COc1ccc(Cn2nc3c(S(=O)(=O)N4CCc5ccccc5C4)cccn3c2=O)cc1F ZINC000065129313 569667305 /nfs/dbraw/zinc/66/73/05/569667305.db2.gz HPKOGGZZYJHEJV-UHFFFAOYSA-N 0 0 468.510 2.439 50 0 JEAARN O=C(c1ccc(F)cc1)N1CCCC[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O ZINC000034872229 569668394 /nfs/dbraw/zinc/66/83/94/569668394.db2.gz 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COc1ccc(C)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O ZINC000000656665 193880377 /nfs/dbraw/zinc/88/03/77/193880377.db2.gz DMXOZFWSSWGSKB-UHFFFAOYSA-N 0 0 458.540 2.206 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000000724090 193906999 /nfs/dbraw/zinc/90/69/99/193906999.db2.gz YYAUPYBGVGHSGW-OLROSQPISA-N 0 0 454.504 2.327 50 0 JEAARN O=C(COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1)N1CCOCC1 ZINC000001005901 194002032 /nfs/dbraw/zinc/00/20/32/194002032.db2.gz OTIQZQAJXLXNIR-UHFFFAOYSA-N 0 0 479.356 2.209 50 0 JEAARN O=C(OC[C@@H]1COc2ccccc2O1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 ZINC000001067193 194014896 /nfs/dbraw/zinc/01/48/96/194014896.db2.gz BWXIMNLJDPMCGX-HNNXBMFYSA-N 0 0 498.351 2.467 50 0 JEAARN Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl ZINC000001093704 194022702 /nfs/dbraw/zinc/02/27/02/194022702.db2.gz XYVUWYIEPVXINL-UHFFFAOYSA-N 0 0 452.327 2.069 50 0 biogenic JEAARN CN(C)c1ccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2ccc(N(C)C)cc2)c4=O)cc1 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0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000002867232 194166871 /nfs/dbraw/zinc/16/68/71/194166871.db2.gz ALAYZNSWTDYGMN-GOSISDBHSA-N 0 0 470.429 2.138 50 0 JEAARN COc1ccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000002924727 194170914 /nfs/dbraw/zinc/17/09/14/194170914.db2.gz AIEBXLIDWZHLGQ-UHFFFAOYSA-N 0 0 456.524 2.109 50 0 JEAARN COc1ccc(OC)c(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000002928704 194172610 /nfs/dbraw/zinc/17/26/10/194172610.db2.gz CVPGNJJIFVTSBG-OAHLLOKOSA-N 0 0 495.579 2.187 50 0 JEAARN COc1ccc(S(=O)(=O)N[C@@H](CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1 ZINC000002938496 194174458 /nfs/dbraw/zinc/17/44/58/194174458.db2.gz SUQCWFMVCHJDGM-SFHVURJKSA-N 0 0 450.513 2.063 50 0 JEAARN COc1cc(OC)c(NC(=O)CNC(=O)Cn2cnc3sc(C)cc3c2=O)cc1Cl ZINC000002940767 194174963 /nfs/dbraw/zinc/17/49/63/194174963.db2.gz ACAONWPPZUJZJR-UHFFFAOYSA-N 0 0 450.904 2.192 50 0 JEAARN O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000002964812 194183943 /nfs/dbraw/zinc/18/39/43/194183943.db2.gz UHWQCEPDAVOTFM-UHFFFAOYSA-N 0 0 491.654 2.263 50 0 JEAARN COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(C)=O)C2 ZINC000003007246 194202650 /nfs/dbraw/zinc/20/26/50/194202650.db2.gz MCPKYYBPYUNTQJ-UHFFFAOYSA-N 0 0 491.591 2.476 50 0 JEAARN O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCO ZINC000003004999 194200542 /nfs/dbraw/zinc/20/05/42/194200542.db2.gz MAPFZGSKCKPGMD-UHFFFAOYSA-N 0 0 461.765 2.402 50 0 JEAARN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1cccc2ccccc21)N[C@@H]1CCCCNC1=O ZINC000003019140 194208577 /nfs/dbraw/zinc/20/85/77/194208577.db2.gz VFAQWCZLHJEGHD-QGZVFWFLSA-N 0 0 462.535 2.139 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc[n+]([O-])cc3)cc2)cc1)c1cc[n+]([O-])cc1 ZINC000003178335 194235009 /nfs/dbraw/zinc/23/50/09/194235009.db2.gz HGOOIXUUTGGNLT-UHFFFAOYSA-N 0 0 490.497 2.291 50 0 JEAARN C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1 ZINC000003189862 194236653 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POXPBCOHMPQXMF-OAHLLOKOSA-N 0 0 497.939 2.228 50 0 JEAARN CCn1c(=O)c(C(=O)CSc2nnc(NC3CC3)s2)c(N)n(Cc2ccccc2)c1=O ZINC000009671658 194875145 /nfs/dbraw/zinc/87/51/45/194875145.db2.gz YAQHHYOWAHCUSU-UHFFFAOYSA-N 0 0 458.569 2.061 50 0 JEAARN NC(=O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000009712588 194906920 /nfs/dbraw/zinc/90/69/20/194906920.db2.gz FAHPVJVORHCOIS-QHCPKHFHSA-N 0 0 480.590 2.101 50 0 JEAARN C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-n2ccnc2)cc1 ZINC000009714794 194911646 /nfs/dbraw/zinc/91/16/46/194911646.db2.gz ZHMTXDBFULPIQZ-MRXNPFEDSA-N 0 0 460.581 2.375 50 0 JEAARN COCCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009722942 194918794 /nfs/dbraw/zinc/91/87/94/194918794.db2.gz BHAOYPGADAXYIJ-LNVKXUELSA-N 0 0 479.555 2.250 50 0 JEAARN CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn32)cc1 ZINC000009745269 194938441 /nfs/dbraw/zinc/93/84/41/194938441.db2.gz IUYVRHVEZDNURM-UHFFFAOYSA-N 0 0 450.499 2.242 50 0 JEAARN CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009761683 194946674 /nfs/dbraw/zinc/94/66/74/194946674.db2.gz WYLYNMHMBJWHDJ-UHFFFAOYSA-N 0 0 471.491 2.444 50 0 JEAARN Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1C ZINC000009775727 194952671 /nfs/dbraw/zinc/95/26/71/194952671.db2.gz CLLQFISGIJSWSE-UHFFFAOYSA-N 0 0 485.585 2.459 50 0 JEAARN Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1 ZINC000009780521 194958855 /nfs/dbraw/zinc/95/88/55/194958855.db2.gz ISEYHVBJWFDCHQ-OAHLLOKOSA-N 0 0 487.538 2.023 50 0 JEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c1 ZINC000009781139 194959709 /nfs/dbraw/zinc/95/97/09/194959709.db2.gz SREQUWGGTBLVPD-QHCPKHFHSA-N 0 0 470.551 2.049 50 0 JEAARN CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009783677 194963346 /nfs/dbraw/zinc/96/33/46/194963346.db2.gz BKLXVRMLOCNASY-JOCHJYFZSA-N 0 0 497.573 2.255 50 0 JEAARN CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000009789217 194964740 /nfs/dbraw/zinc/96/47/40/194964740.db2.gz FQRWSCJJUMDVMW-ZHRRBRCNSA-N 0 0 485.537 2.201 50 0 JEAARN Cn1c2nc(Cl)n(CC(=O)N(CCc3ccccc3)Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000009795394 194968235 /nfs/dbraw/zinc/96/82/35/194968235.db2.gz WNKMRDUOGNZCLL-UHFFFAOYSA-N 0 0 465.941 2.359 50 0 JEAARN COC(=O)Cn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000009809206 194972793 /nfs/dbraw/zinc/97/27/93/194972793.db2.gz RMBGYQYHWOKXSB-BZZOAKBMSA-N 0 0 480.502 2.229 50 0 JEAARN C[C@@H](NC(=O)Cc1cccc2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000009817795 194974725 /nfs/dbraw/zinc/97/47/25/194974725.db2.gz CRYGYOWHMQNXKA-QGZVFWFLSA-N 0 0 471.604 2.482 50 0 JEAARN CCOC(=O)c1sc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n32)c(C(=O)OCC)c1C ZINC000009829342 194978015 /nfs/dbraw/zinc/97/80/15/194978015.db2.gz OWACTSZZTXTKKA-UHFFFAOYSA-N 0 0 479.540 2.180 50 0 JEAARN Cn1c2nc(Cl)n(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)c2c(=O)n(C)c1=O ZINC000009865539 195003609 /nfs/dbraw/zinc/00/36/09/195003609.db2.gz CFXAYUNCEKUPCI-LBPRGKRZSA-N 0 0 472.958 2.103 50 0 JEAARN Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCOCC2)c1 ZINC000009866544 195003995 /nfs/dbraw/zinc/00/39/95/195003995.db2.gz MPVCYGVGWSVOPH-UHFFFAOYSA-N 0 0 479.610 2.248 50 0 JEAARN O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccc2)CC1 ZINC000009860371 195000610 /nfs/dbraw/zinc/00/06/10/195000610.db2.gz KNKXGBGCMCHKLE-UXHICEINSA-N 0 0 456.593 2.329 50 0 JEAARN O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccc2F)CC1 ZINC000009860413 195000874 /nfs/dbraw/zinc/00/08/74/195000874.db2.gz KCHVVJMOHYOZSJ-UYAOXDASSA-N 0 0 474.583 2.468 50 0 JEAARN CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009863102 195002598 /nfs/dbraw/zinc/00/25/98/195002598.db2.gz NRTXIOKNVZMMCG-UHFFFAOYSA-N 0 0 483.594 2.023 50 0 JEAARN CN(c1ccc(OCC(=O)NCc2nnc3ccccn32)cc1)S(=O)(=O)c1cccs1 ZINC000009875411 195008249 /nfs/dbraw/zinc/00/82/49/195008249.db2.gz PMNAMKIOIDBQRV-UHFFFAOYSA-N 0 0 457.537 2.311 50 0 JEAARN Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009875816 195008358 /nfs/dbraw/zinc/00/83/58/195008358.db2.gz LOELGVJPJOMKMZ-INIZCTEOSA-N 0 0 463.610 2.340 50 0 JEAARN CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(=O)n(C)c1=O ZINC000009883986 195012579 /nfs/dbraw/zinc/01/25/79/195012579.db2.gz YNHLQPBRTJTCCI-UHFFFAOYSA-N 0 0 452.511 2.185 50 0 JEAARN COC(=O)c1sc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C(=O)OC)c1C ZINC000009884097 195012757 /nfs/dbraw/zinc/01/27/57/195012757.db2.gz QPRQFKTWGJITEC-UHFFFAOYSA-N 0 0 478.504 2.469 50 0 JEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O ZINC000009884500 195013148 /nfs/dbraw/zinc/01/31/48/195013148.db2.gz PCLMQYQMSOSFSR-FQEVSTJZSA-N 0 0 450.846 2.333 50 0 JEAARN CCOc1ccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009940390 195029210 /nfs/dbraw/zinc/02/92/10/195029210.db2.gz JTZRXEZYMLMVCT-PMACEKPBSA-N 0 0 474.535 2.488 50 0 JEAARN O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 ZINC000009948847 195031493 /nfs/dbraw/zinc/03/14/93/195031493.db2.gz JPJLNUITCRPVLH-HNNXBMFYSA-N 0 0 467.573 2.171 50 0 JEAARN CC(C)C[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000009951726 195034162 /nfs/dbraw/zinc/03/41/62/195034162.db2.gz LLBPSRCKBCZBTQ-CQSZACIVSA-N 0 0 484.928 2.275 50 0 JEAARN O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009952915 195035055 /nfs/dbraw/zinc/03/50/55/195035055.db2.gz LPIYXWLVRQLVDO-UHFFFAOYSA-N 0 0 483.590 2.382 50 0 JEAARN CCCn1c2nc(CSc3nnc4sc5ccccc5n34)n(CCOC)c2c(=O)[nH]c1=O ZINC000009956308 195036522 /nfs/dbraw/zinc/03/65/22/195036522.db2.gz QSAKYRHHHKDRMC-UHFFFAOYSA-N 0 0 471.568 2.492 50 0 JEAARN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000009958829 195037624 /nfs/dbraw/zinc/03/76/24/195037624.db2.gz AGSOPBSDHQRDMK-UHFFFAOYSA-N 0 0 454.936 2.024 50 0 JEAARN COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1 ZINC000009962918 195039797 /nfs/dbraw/zinc/03/97/97/195039797.db2.gz YAOWCPCDXASOTD-UHFFFAOYSA-N 0 0 475.354 2.372 50 0 JEAARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCc2ccccc2)C(=O)CO3)C1 ZINC000009963415 195040039 /nfs/dbraw/zinc/04/00/39/195040039.db2.gz CAQZULHJAJNDOO-KDURUIRLSA-N 0 0 485.606 2.438 50 0 JEAARN CCCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC ZINC000009963481 195040246 /nfs/dbraw/zinc/04/02/46/195040246.db2.gz QIFNPNYTTKNXGZ-UHFFFAOYSA-N 0 0 455.606 2.415 50 0 JEAARN COc1ccc(Cn2nnnc2SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)cc1 ZINC000012600952 195046239 /nfs/dbraw/zinc/04/62/39/195046239.db2.gz WHNBGBKJBVWIGF-QGZVFWFLSA-N 0 0 475.596 2.483 50 0 JEAARN O=C(CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1)NC1CC1 ZINC000012616125 195054947 /nfs/dbraw/zinc/05/49/47/195054947.db2.gz XMXAAIKNJOVMJU-UHFFFAOYSA-N 0 0 451.184 2.310 50 0 JEAARN O=C(NCc1ccc(Cn2cccn2)cc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000012626477 195059693 /nfs/dbraw/zinc/05/96/93/195059693.db2.gz DJYQFVVKNZVARX-HXUWFJFHSA-N 0 0 463.563 2.409 50 0 JEAARN COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000012617131 195055479 /nfs/dbraw/zinc/05/54/79/195055479.db2.gz SEXZSAQUAGZVQW-UHFFFAOYSA-N 0 0 474.535 2.121 50 0 JEAARN COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000012618934 195055978 /nfs/dbraw/zinc/05/59/78/195055978.db2.gz WBTZOGYXNLZKJA-UHFFFAOYSA-N 0 0 460.552 2.386 50 0 JEAARN CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009969163 195042154 /nfs/dbraw/zinc/04/21/54/195042154.db2.gz JLZUSXRLPPQADC-HXUWFJFHSA-N 0 0 490.534 2.357 50 0 JEAARN CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012595093 195043275 /nfs/dbraw/zinc/04/32/75/195043275.db2.gz UIMXPCWCZCNBKD-NRFANRHFSA-N 0 0 451.523 2.382 50 0 JEAARN COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000012648601 195074917 /nfs/dbraw/zinc/07/49/17/195074917.db2.gz DJTLJZGKLXGHNU-UHFFFAOYSA-N 0 0 496.969 2.484 50 0 JEAARN C[C@@H]1CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C[C@H](C)O1 ZINC000012649946 195075549 /nfs/dbraw/zinc/07/55/49/195075549.db2.gz KDOXRQNAQLZKSA-BGYRXZFFSA-N 0 0 487.560 2.092 50 0 JEAARN COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl ZINC000012650489 195075702 /nfs/dbraw/zinc/07/57/02/195075702.db2.gz SPGUYBAOPZVCLX-UHFFFAOYSA-N 0 0 451.976 2.314 50 0 JEAARN C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000012634743 195066393 /nfs/dbraw/zinc/06/63/93/195066393.db2.gz IRRZXBBPYKVVFY-QGZVFWFLSA-N 0 0 472.542 2.038 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCc4ccccc43)c2)C[C@H](C)O1 ZINC000012660592 195080299 /nfs/dbraw/zinc/08/02/99/195080299.db2.gz LMQMWRFAGYWRIS-CALCHBBNSA-N 0 0 458.536 2.231 50 0 JEAARN CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 ZINC000012668064 195081845 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195172564 /nfs/dbraw/zinc/17/25/64/195172564.db2.gz UZXXJBLDVJGIQA-BTYIYWSLSA-N 0 0 454.435 2.289 50 0 biogenic JEAARN COc1cc(OC)c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1 ZINC000012890644 195172902 /nfs/dbraw/zinc/17/29/02/195172902.db2.gz BATXDKWSIHEAPU-CVEARBPZSA-N 0 0 450.491 2.469 50 0 biogenic JEAARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O ZINC000012891186 195173020 /nfs/dbraw/zinc/17/30/20/195173020.db2.gz TZXRJUAXSVUAFU-XMMPIXPASA-N 0 0 484.578 2.292 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)cc1 ZINC000012892064 195173668 /nfs/dbraw/zinc/17/36/68/195173668.db2.gz QKWWFOHSOVSGSZ-GOSISDBHSA-N 0 0 459.568 2.395 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1OC ZINC000012893623 195174161 /nfs/dbraw/zinc/17/41/61/195174161.db2.gz UNZPDNBUXAHTGB-INIZCTEOSA-N 0 0 491.566 2.252 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1OC ZINC000012893632 195174187 /nfs/dbraw/zinc/17/41/87/195174187.db2.gz UNZPDNBUXAHTGB-MRXNPFEDSA-N 0 0 491.566 2.252 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000012896399 195175321 /nfs/dbraw/zinc/17/53/21/195175321.db2.gz MLKWBGZGHULFHT-QFIPXVFZSA-N 0 0 484.578 2.355 50 0 JEAARN CCCCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(N)n(Cc3ccccc3)c2=O)cc1 ZINC000012865632 195161294 /nfs/dbraw/zinc/16/12/94/195161294.db2.gz BBXASCWNBMZQCX-UHFFFAOYSA-N 0 0 450.495 2.236 50 0 JEAARN C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000012902418 195178087 /nfs/dbraw/zinc/17/80/87/195178087.db2.gz WJSIEMOCZZINCO-CRAIPNDOSA-N 0 0 458.422 2.450 50 0 JEAARN C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000012904309 195178815 /nfs/dbraw/zinc/17/88/15/195178815.db2.gz BSDLNJHBGCUKEL-ZDUSSCGKSA-N 0 0 458.521 2.178 50 0 JEAARN CCCc1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000020604922 195180584 /nfs/dbraw/zinc/18/05/84/195180584.db2.gz FWMQHBLFBOPWIF-UHFFFAOYSA-N 0 0 456.553 2.320 50 0 JEAARN COc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1OC ZINC000020614810 195187035 /nfs/dbraw/zinc/18/70/35/195187035.db2.gz SDQQIUFDIBYRIL-UHFFFAOYSA-N 0 0 452.554 2.419 50 0 JEAARN O=C(NCCNS(=O)(=O)c1ccc2ccccc2c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000020716378 195206444 /nfs/dbraw/zinc/20/64/44/195206444.db2.gz HBZJZCIHZPMYTE-OAQYLSRUSA-N 0 0 451.548 2.283 50 0 JEAARN COCCNC(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020733161 195211404 /nfs/dbraw/zinc/21/14/04/195211404.db2.gz UXTTXRVFUSUJPU-RUZDIDTESA-N 0 0 480.565 2.253 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCN2CCOCC2)cc1 ZINC000020849985 195230760 /nfs/dbraw/zinc/23/07/60/195230760.db2.gz HRUVXDGWESYVTR-QHCPKHFHSA-N 0 0 457.596 2.122 50 0 JEAARN CCOC(CNC(=O)c1sc2ncn(CC(=O)N3CCC[C@@H](C)C3)c(=O)c2c1C)OCC ZINC000020755669 195215540 /nfs/dbraw/zinc/21/55/40/195215540.db2.gz GVISAFSKZRATGT-CQSZACIVSA-N 0 0 464.588 2.154 50 0 JEAARN CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1 ZINC000020761841 195218251 /nfs/dbraw/zinc/21/82/51/195218251.db2.gz VNNOGJNSNCGPEC-UHFFFAOYSA-N 0 0 451.888 2.133 50 0 JEAARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000020853172 195231545 /nfs/dbraw/zinc/23/15/45/195231545.db2.gz RTDACYSMODEFJV-UHFFFAOYSA-N 0 0 487.534 2.428 50 0 JEAARN O=C(COC(=O)CNC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000020790772 195225559 /nfs/dbraw/zinc/22/55/59/195225559.db2.gz WAGHCCVWQRKOEE-UHFFFAOYSA-N 0 0 497.957 2.409 50 0 JEAARN CC(C)CCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1 ZINC000020791416 195225895 /nfs/dbraw/zinc/22/58/95/195225895.db2.gz KNCJPWUQIYTCDU-RUZDIDTESA-N 0 0 474.602 2.170 50 0 JEAARN COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(C(=O)OC)c1 ZINC000020898482 195240361 /nfs/dbraw/zinc/24/03/61/195240361.db2.gz UMJFKNUAMDUZDZ-UHFFFAOYSA-N 0 0 474.535 2.440 50 0 JEAARN COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 ZINC000020906589 195245507 /nfs/dbraw/zinc/24/55/07/195245507.db2.gz RBVDTEWIHWNHKU-HXUWFJFHSA-N 0 0 471.529 2.222 50 0 JEAARN Cc1ccc2nc(C)cc(C(=O)N3CCC([C@@]4(C)NC(=O)N(CCN5CCOCC5)C4=O)CC3)c2c1 ZINC000020910662 195246037 /nfs/dbraw/zinc/24/60/37/195246037.db2.gz BXOBSYWRWCGRKQ-HHHXNRCGSA-N 0 0 493.608 2.347 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3cccs3)CC2)(c2cccc(OC)c2)C1=O ZINC000020912339 195246204 /nfs/dbraw/zinc/24/62/04/195246204.db2.gz JDYHFUHPXJCEEU-VWLOTQADSA-N 0 0 485.606 2.134 50 0 JEAARN COCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)(c2ccccc2F)C1=O ZINC000020914855 195246280 /nfs/dbraw/zinc/24/62/80/195246280.db2.gz QHHVZDBIKWFDDJ-XMMPIXPASA-N 0 0 488.947 2.256 50 0 JEAARN CCOc1cc(S(=O)(=O)N2CCC(Sc3ncccn3)CC2)c(OCC)cc1-n1cnnn1 ZINC000020890631 195236988 /nfs/dbraw/zinc/23/69/88/195236988.db2.gz XMAPGAWXDAAXMT-UHFFFAOYSA-N 0 0 491.599 2.195 50 0 JEAARN COc1ccc(CN2CCN(C(=O)CCC(=O)N3CCCn4nc(C)cc43)CC2)c(OC)c1OC ZINC000020944472 195256311 /nfs/dbraw/zinc/25/63/11/195256311.db2.gz PBZBXIFFEHMVJY-UHFFFAOYSA-N 0 0 485.585 2.079 50 0 JEAARN C[C@]1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1 ZINC000020928149 195249650 /nfs/dbraw/zinc/24/96/50/195249650.db2.gz QAWYLDMBVWEERH-JOCHJYFZSA-N 0 0 453.580 2.417 50 0 JEAARN COc1cccc(CNS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1 ZINC000020933055 195252168 /nfs/dbraw/zinc/25/21/68/195252168.db2.gz BQDKUTZPENGGHV-UHFFFAOYSA-N 0 0 451.504 2.407 50 0 JEAARN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2coc4c2C(=O)CCC4)CCO3)CC1 ZINC000020992525 195262459 /nfs/dbraw/zinc/26/24/59/195262459.db2.gz UNRSRFWIDLXNLF-UHFFFAOYSA-N 0 0 451.523 2.498 50 0 JEAARN CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1 ZINC000020994210 195262983 /nfs/dbraw/zinc/26/29/83/195262983.db2.gz KAAVADVGUSPCCC-OAHLLOKOSA-N 0 0 473.507 2.337 50 0 JEAARN O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021004299 195265784 /nfs/dbraw/zinc/26/57/84/195265784.db2.gz UBYXYOWMWQDNKU-UHFFFAOYSA-N 0 0 462.575 2.418 50 0 JEAARN Cc1cc(=O)c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)nn1-c1ccccc1 ZINC000021006461 195266387 /nfs/dbraw/zinc/26/63/87/195266387.db2.gz JPWRYRXUSGHZTI-UHFFFAOYSA-N 0 0 454.508 2.283 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCSCc1ccco1 ZINC000021022567 195267766 /nfs/dbraw/zinc/26/77/66/195267766.db2.gz DPYAQCYCCJUGEJ-NRFANRHFSA-N 0 0 477.608 2.391 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1 ZINC000021022313 195267977 /nfs/dbraw/zinc/26/79/77/195267977.db2.gz SUPJCRFWHJCDEM-QFIPXVFZSA-N 0 0 470.551 2.346 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCc1c(C)nn(CC)c1C)N2C(C)=O ZINC000021023691 195268687 /nfs/dbraw/zinc/26/86/87/195268687.db2.gz WAUPGUZHKNSDJH-HSZRJFAPSA-N 0 0 489.642 2.187 50 0 JEAARN COc1ccc(CNC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 ZINC000021031359 195269633 /nfs/dbraw/zinc/26/96/33/195269633.db2.gz WDHAFNBOGWLJJI-UHFFFAOYSA-N 0 0 457.552 2.075 50 0 JEAARN Cc1nn(CCC(=O)Nc2cccc(-c3ccno3)c2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000021030086 195269809 /nfs/dbraw/zinc/26/98/09/195269809.db2.gz JRJPYQSSCOJOGU-UHFFFAOYSA-N 0 0 459.528 2.205 50 0 JEAARN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 ZINC000021047375 195271504 /nfs/dbraw/zinc/27/15/04/195271504.db2.gz GGQRNUGZQMOKAX-UHFFFAOYSA-N 0 0 473.551 2.460 50 0 JEAARN COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2c(F)cccc2Cl)CC1 ZINC000021096049 195275266 /nfs/dbraw/zinc/27/52/66/195275266.db2.gz VYQYKACESDRMCK-UHFFFAOYSA-N 0 0 455.939 2.370 50 0 JEAARN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3)CC1)CCS2 ZINC000021094120 195275369 /nfs/dbraw/zinc/27/53/69/195275369.db2.gz YUDVLWBKBRNTFJ-UHFFFAOYSA-N 0 0 460.625 2.198 50 0 JEAARN COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OC ZINC000021111791 195277553 /nfs/dbraw/zinc/27/75/53/195277553.db2.gz XBXXHFTXYZBDQN-UHFFFAOYSA-N 0 0 473.551 2.310 50 0 JEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC(=O)Nc1nc2ccc(OC)cc2s1 ZINC000021116602 195278876 /nfs/dbraw/zinc/27/88/76/195278876.db2.gz IDPRFTJIDPKJPA-UHFFFAOYSA-N 0 0 480.568 2.354 50 0 JEAARN O=C(OCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000021183779 195291020 /nfs/dbraw/zinc/29/10/20/195291020.db2.gz GSHGKUUYSILHMK-UHFFFAOYSA-N 0 0 453.900 2.375 50 0 JEAARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N(C)c1ccccc1 ZINC000021185254 195291115 /nfs/dbraw/zinc/29/11/15/195291115.db2.gz BSLGRDGWKISRDR-QGZVFWFLSA-N 0 0 488.562 2.453 50 0 JEAARN C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1cccs1 ZINC000021242253 195292152 /nfs/dbraw/zinc/29/21/52/195292152.db2.gz FPOGBLOHULMPQX-APPDUMDISA-N 0 0 495.406 2.284 50 0 JEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3cc(=O)n4ccsc4n3)c12 ZINC000021441483 195301215 /nfs/dbraw/zinc/30/12/15/195301215.db2.gz NDBUAXHXDGQWSQ-OAHLLOKOSA-N 0 0 499.574 2.403 50 0 JEAARN NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 ZINC000021455601 195301681 /nfs/dbraw/zinc/30/16/81/195301681.db2.gz RWTYYVOOPLZVCT-UHFFFAOYSA-N 0 0 487.607 2.010 50 0 JEAARN CCN(C(=O)COC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 ZINC000021474985 195302478 /nfs/dbraw/zinc/30/24/78/195302478.db2.gz IYGSAYKNEMDLLJ-HNNXBMFYSA-N 0 0 492.575 2.196 50 0 JEAARN COc1ccc(CCNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)cc1OC ZINC000021526972 195305471 /nfs/dbraw/zinc/30/54/71/195305471.db2.gz KTQCCOWXLLWTKC-HXUWFJFHSA-N 0 0 451.523 2.010 50 0 biogenic JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccccc2OC)[C@@](C)(C(=O)NC2CCCCCC2)C1 ZINC000021528460 195306777 /nfs/dbraw/zinc/30/67/77/195306777.db2.gz ZWFOBKFJTVHHFV-JOCHJYFZSA-N 0 0 451.589 2.291 50 0 JEAARN CC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccco1 ZINC000021528552 195307024 /nfs/dbraw/zinc/30/70/24/195307024.db2.gz JYHFSTXFBSFTBJ-QHCPKHFHSA-N 0 0 461.584 2.276 50 0 JEAARN C[C@]1(C(=O)NCc2ccccc2)CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccco1 ZINC000021528673 195307249 /nfs/dbraw/zinc/30/72/49/195307249.db2.gz GYLPBRHJVSTDFM-RUZDIDTESA-N 0 0 481.574 2.430 50 0 JEAARN CCc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(F)cc2)cc1 ZINC000021529025 195307679 /nfs/dbraw/zinc/30/76/79/195307679.db2.gz HBFZXLWGUTWDGH-HSZRJFAPSA-N 0 0 461.559 2.067 50 0 JEAARN CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(C)cc2)cc1 ZINC000021529180 195307941 /nfs/dbraw/zinc/30/79/41/195307941.db2.gz FSAXLFMNZBGDKU-HSZRJFAPSA-N 0 0 475.636 2.396 50 0 JEAARN C[C@]1(C(=O)NCc2ccc(Cl)cc2)CN(S(C)(=O)=O)CC(=O)N1CCCc1ccccc1 ZINC000021529256 195308097 /nfs/dbraw/zinc/30/80/97/195308097.db2.gz XAJBVYQBALTOGF-HSZRJFAPSA-N 0 0 478.014 2.452 50 0 JEAARN COc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccc(Cl)cc1 ZINC000021529284 195308131 /nfs/dbraw/zinc/30/81/31/195308131.db2.gz DPHOFMNAVOWADV-JOCHJYFZSA-N 0 0 479.986 2.028 50 0 JEAARN C[C@@]1(C(=O)NCc2ccc(Cl)cc2)CN(S(C)(=O)=O)CC(=O)N1CCCc1ccccc1 ZINC000021529254 195308143 /nfs/dbraw/zinc/30/81/43/195308143.db2.gz XAJBVYQBALTOGF-QHCPKHFHSA-N 0 0 478.014 2.452 50 0 JEAARN 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554357491 /nfs/dbraw/zinc/35/74/91/554357491.db2.gz LCVSHDIFZWWLLB-OAHLLOKOSA-N 0 0 480.953 2.497 50 0 JEAARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc21 ZINC000003316967 554449965 /nfs/dbraw/zinc/44/99/65/554449965.db2.gz TUPASXNPOLNTSL-UHFFFAOYSA-N 0 0 464.927 2.107 50 0 JEAARN COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1 ZINC000006143061 554508742 /nfs/dbraw/zinc/50/87/42/554508742.db2.gz PDKINHKRRZJYHT-UHFFFAOYSA-N 0 0 460.537 2.487 50 0 JEAARN O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC1CCCC1 ZINC000006577237 554552528 /nfs/dbraw/zinc/55/25/28/554552528.db2.gz HYIJFSYTCANJGP-UHFFFAOYSA-N 0 0 460.947 2.039 50 0 aggregator JEAARN Cn1c(Cn2c3ccccc3sc2=O)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000006577593 554553177 /nfs/dbraw/zinc/55/31/77/554553177.db2.gz KPXVITIBQIIUBJ-UHFFFAOYSA-N 0 0 469.548 2.377 50 0 JEAARN COCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000006904905 554560878 /nfs/dbraw/zinc/56/08/78/554560878.db2.gz 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JEAARN Cn1c2[nH]c(N3CCN(C(=S)Nc4ccc(Oc5ccccc5)cc4)CC3)nc2c(=O)n(C)c1=O ZINC000008775183 554673872 /nfs/dbraw/zinc/67/38/72/554673872.db2.gz JVEAGOKEXWAEDG-UHFFFAOYSA-N 0 0 491.577 2.272 50 0 JEAARN Cc1nn(CC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000008776164 554674287 /nfs/dbraw/zinc/67/42/87/554674287.db2.gz ZVHIUPKTKWMULE-UHFFFAOYSA-N 0 0 468.579 2.427 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(CN3CCCCC3)cs2)cc1 ZINC000008778343 554675314 /nfs/dbraw/zinc/67/53/14/554675314.db2.gz TYEPUHJLGKEFLO-AWEZNQCLSA-N 0 0 465.601 2.393 50 0 JEAARN O=C(CSc1ccc(Cl)nn1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000008780339 554677514 /nfs/dbraw/zinc/67/75/14/554677514.db2.gz AQRWNCPVIYJKKR-UHFFFAOYSA-N 0 0 498.030 2.482 50 0 JEAARN O=C([O-])CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000008789865 554682750 /nfs/dbraw/zinc/68/27/50/554682750.db2.gz WAOXBBSUUZMITJ-QYUDBREXSA-N 0 0 453.882 2.125 50 0 biogenic JEAARN CCc1ccc2c(c1)[C@]1([NH2+][C@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000008790604 554683997 /nfs/dbraw/zinc/68/39/97/554683997.db2.gz FVWWFMQCZSVIQM-VABHDBBGSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN CCc1ccc2c(c1)[C@@]1([NH2+][C@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000008790605 554684036 /nfs/dbraw/zinc/68/40/36/554684036.db2.gz FVWWFMQCZSVIQM-QSAXNBNMSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN CCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)cc1OC ZINC000008811646 554692782 /nfs/dbraw/zinc/69/27/82/554692782.db2.gz PIFKWTBQCDIVMT-LJQANCHMSA-N 0 0 453.605 2.399 50 0 JEAARN COc1ccccc1OCCN1c2ccccc2[C@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O ZINC000008843690 554740986 /nfs/dbraw/zinc/74/09/86/554740986.db2.gz UWBZQXUAZDNWMJ-QFIPXVFZSA-N 0 0 454.508 2.276 50 0 JEAARN Cc1csc(CC(=O)N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1 ZINC000008855716 554751683 /nfs/dbraw/zinc/75/16/83/554751683.db2.gz HITIJLVRGYAATQ-UHFFFAOYSA-N 0 0 490.651 2.082 50 0 JEAARN Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)n1 ZINC000008855711 554751705 /nfs/dbraw/zinc/75/17/05/554751705.db2.gz GNVCACPKOISZOF-UHFFFAOYSA-N 0 0 488.591 2.050 50 0 JEAARN C[C@@]1(c2cccc3ccccc32)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000008860748 554757031 /nfs/dbraw/zinc/75/70/31/554757031.db2.gz OHQYPVGLFVTTND-VWLOTQADSA-N 0 0 460.490 2.184 50 0 JEAARN O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008867332 554761098 /nfs/dbraw/zinc/76/10/98/554761098.db2.gz BRYNEXTUQROTPQ-UHFFFAOYSA-N 0 0 454.614 2.202 50 0 JEAARN COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1 ZINC000008879234 554774798 /nfs/dbraw/zinc/77/47/98/554774798.db2.gz OPCSZSCYGOCTPL-PFMZIPKWSA-N 0 0 462.502 2.065 50 0 biogenic JEAARN CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O ZINC000008879727 554775148 /nfs/dbraw/zinc/77/51/48/554775148.db2.gz GSMYEXSKHSDPSI-FQEVSTJZSA-N 0 0 473.946 2.193 50 0 JEAARN COc1ccc(Cc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)o2)cc1 ZINC000008902009 554795871 /nfs/dbraw/zinc/79/58/71/554795871.db2.gz KFLAICPZRSYXNH-UHFFFAOYSA-N 0 0 459.528 2.293 50 0 JEAARN COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1 ZINC000008907386 554799997 /nfs/dbraw/zinc/79/99/97/554799997.db2.gz RHAQUHTUOPOBSS-GFCCVEGCSA-N 0 0 450.542 2.393 50 0 JEAARN COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1 ZINC000008908052 554800129 /nfs/dbraw/zinc/80/01/29/554800129.db2.gz GRXMEMMQIKJISI-ZDUSSCGKSA-N 0 0 461.569 2.253 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3-c3ccccc3)CS(=O)(=O)C4)CC2=O)cc1 ZINC000008910116 554800331 /nfs/dbraw/zinc/80/03/31/554800331.db2.gz KEDQLYHAXLIBGR-OAHLLOKOSA-N 0 0 466.519 2.301 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1 ZINC000008917469 554812426 /nfs/dbraw/zinc/81/24/26/554812426.db2.gz VFWGZSKEBLWDAK-UHFFFAOYSA-N 0 0 466.928 2.004 50 0 JEAARN C[C@]12C(=O)N(c3cccc(C(=O)NN4CCOCC4)c3)C(=O)N1CCc1c3ccccc3[nH]c12 ZINC000008918294 554814594 /nfs/dbraw/zinc/81/45/94/554814594.db2.gz WQSSDVMIAIVONT-VWLOTQADSA-N 0 0 459.506 2.385 50 0 biogenic JEAARN O=C(Nc1ccc(-n2cnnn2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F ZINC000008936147 554830220 /nfs/dbraw/zinc/83/02/20/554830220.db2.gz VETNZXZBHWUWBW-FQEVSTJZSA-N 0 0 466.498 2.330 50 0 JEAARN C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000008945414 554833275 /nfs/dbraw/zinc/83/32/75/554833275.db2.gz DRLGGVUJQZXXLO-HXUWFJFHSA-N 0 0 497.621 2.411 50 0 JEAARN COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000008965605 554840450 /nfs/dbraw/zinc/84/04/50/554840450.db2.gz VZRPHEVSSUPCIS-UHFFFAOYSA-N 0 0 465.959 2.002 50 0 JEAARN Cn1c2ncn(CC(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)c2c(=O)n(C)c1=O ZINC000008965682 554840557 /nfs/dbraw/zinc/84/05/57/554840557.db2.gz IUSMEKGLJLBNCT-UHFFFAOYSA-N 0 0 464.551 2.002 50 0 JEAARN Cc1cccc2c(=O)n(CCCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cnc12 ZINC000008980982 554846724 /nfs/dbraw/zinc/84/67/24/554846724.db2.gz ATBRSRWMAPQFSV-UHFFFAOYSA-N 0 0 472.542 2.157 50 0 JEAARN COc1cccc(-c2nnn(CC(=O)NCC(=O)Nc3ccc(Br)cc3C)n2)c1 ZINC000008988461 554850952 /nfs/dbraw/zinc/85/09/52/554850952.db2.gz UKDFZTFFTSWBDW-UHFFFAOYSA-N 0 0 459.304 2.175 50 0 JEAARN CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000008994001 554854114 /nfs/dbraw/zinc/85/41/14/554854114.db2.gz REVVCJCXWZLHOD-UHFFFAOYSA-N 0 0 485.585 2.035 50 0 JEAARN CCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3 ZINC000009003910 554859679 /nfs/dbraw/zinc/85/96/79/554859679.db2.gz JXCNEIXLRMOWFA-CYBMUJFWSA-N 0 0 469.654 2.484 50 0 JEAARN CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)[C@H]1CCS(=O)(=O)C1 ZINC000009003969 554859971 /nfs/dbraw/zinc/85/99/71/554859971.db2.gz SISXZMKEQBSYIZ-LBPRGKRZSA-N 0 0 455.627 2.002 50 0 JEAARN CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000009056575 554875228 /nfs/dbraw/zinc/87/52/28/554875228.db2.gz ZHQCFLUDDFFPOY-MCMMXHMISA-N 0 0 459.934 2.426 50 0 JEAARN CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1 ZINC000009060885 554878763 /nfs/dbraw/zinc/87/87/63/554878763.db2.gz MXGDCVLDWZHFJE-UTKZUKDTSA-N 0 0 476.574 2.079 50 0 JEAARN COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)c1 ZINC000009095600 554893506 /nfs/dbraw/zinc/89/35/06/554893506.db2.gz OYLOSOVSPHSIPS-OXJNMPFZSA-N 0 0 473.551 2.144 50 0 JEAARN Cn1c(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nnc1-c1ccccc1 ZINC000009095732 554893754 /nfs/dbraw/zinc/89/37/54/554893754.db2.gz WLMROTUSVLNPQC-UHFFFAOYSA-N 0 0 486.623 2.295 50 0 JEAARN CC1CCN(S(=O)(=O)c2ccc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)CC1 ZINC000009114556 554901423 /nfs/dbraw/zinc/90/14/23/554901423.db2.gz HQCOSBPJTNDWDN-UHFFFAOYSA-N 0 0 462.572 2.253 50 0 JEAARN Cc1nc2ncnn2c(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009116164 554903492 /nfs/dbraw/zinc/90/34/92/554903492.db2.gz AAQHFMDVWSNEBK-UHFFFAOYSA-N 0 0 494.533 2.494 50 0 JEAARN COc1ccccc1NC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1 ZINC000009116667 554904885 /nfs/dbraw/zinc/90/48/85/554904885.db2.gz SLXOVEJWGXPGOP-UHFFFAOYSA-N 0 0 498.590 2.385 50 0 JEAARN CN(C)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000009117668 554907318 /nfs/dbraw/zinc/90/73/18/554907318.db2.gz ADTSEOUXBGTVBL-UHFFFAOYSA-N 0 0 473.595 2.380 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@H]1C ZINC000009118169 554908017 /nfs/dbraw/zinc/90/80/17/554908017.db2.gz OXUOCNTWHZXREM-KBMIEXCESA-N 0 0 496.633 2.486 50 0 JEAARN Cn1c2nnc(CCCC(=O)N3CCN(c4ccccc4F)CC3)n2c2ccsc2c1=O ZINC000009118927 554909091 /nfs/dbraw/zinc/90/90/91/554909091.db2.gz PBGHJUSDWOXVKV-UHFFFAOYSA-N 0 0 454.531 2.453 50 0 JEAARN COCCn1cnc2c1c(=O)n(CC(=O)NCCC1=CCCCC1)c(=O)n2Cc1ccccc1 ZINC000009119460 554910454 /nfs/dbraw/zinc/91/04/54/554910454.db2.gz MBSQEGVHRXDQOU-UHFFFAOYSA-N 0 0 465.554 2.061 50 0 JEAARN COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O ZINC000009119591 554910934 /nfs/dbraw/zinc/91/09/34/554910934.db2.gz BJHDRZOXOIJDQF-KBPBESRZSA-N 0 0 476.580 2.371 50 0 JEAARN CCOC(=O)c1c(C)oc2nc(COC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c(=O)c21 ZINC000009120230 554912814 /nfs/dbraw/zinc/91/28/14/554912814.db2.gz SQVKYTOVXOPNNX-UHFFFAOYSA-N 0 0 489.506 2.143 50 0 JEAARN COCCn1cnc2c1c(=O)n(Cc1cc(C(C)=O)ccc1OC)c(=O)n2Cc1ccccc1 ZINC000009120489 554913524 /nfs/dbraw/zinc/91/35/24/554913524.db2.gz HCRUETQXFBIEKY-UHFFFAOYSA-N 0 0 462.506 2.314 50 0 JEAARN O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009120458 554913540 /nfs/dbraw/zinc/91/35/40/554913540.db2.gz WACRRSQSCGNYJI-UHFFFAOYSA-N 0 0 481.958 2.027 50 0 JEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N ZINC000009127474 554922374 /nfs/dbraw/zinc/92/23/74/554922374.db2.gz ZMWXKQHRSACJGD-UHFFFAOYSA-N 0 0 497.002 2.302 50 0 JEAARN COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000009127971 554923848 /nfs/dbraw/zinc/92/38/48/554923848.db2.gz XWBPHVWHZXSDEM-UHFFFAOYSA-N 0 0 460.464 2.023 50 0 JEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009128317 554925056 /nfs/dbraw/zinc/92/50/56/554925056.db2.gz CXPDQIBGBWYHQR-UHFFFAOYSA-N 0 0 495.623 2.301 50 0 JEAARN CC(C)CN1C(=O)NC(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009129360 554927290 /nfs/dbraw/zinc/92/72/90/554927290.db2.gz FIEFXDQBBCDLOV-FQRUVTKNSA-N 0 0 471.517 2.075 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2Cc1ccccc1 ZINC000009129642 554928093 /nfs/dbraw/zinc/92/80/93/554928093.db2.gz BUXUBKLVTMXRML-UHFFFAOYSA-N 0 0 451.914 2.398 50 0 JEAARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2 ZINC000009141452 554935093 /nfs/dbraw/zinc/93/50/93/554935093.db2.gz PJLSVBHNWMUXFK-UHFFFAOYSA-N 0 0 488.562 2.382 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1S(=O)(=O)N1CCCCC1 ZINC000009154262 554944673 /nfs/dbraw/zinc/94/46/73/554944673.db2.gz XVHNDHYIKYJTJN-MRXNPFEDSA-N 0 0 461.540 2.450 50 0 JEAARN COc1ccc(OCCOC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000009154454 554945010 /nfs/dbraw/zinc/94/50/10/554945010.db2.gz TZOQTNYWRJLTDQ-UHFFFAOYSA-N 0 0 455.294 2.470 50 0 JEAARN C[C@@H]1Cn2c(nc3c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n3C)N(c2ccccc2)C1 ZINC000009160951 554950085 /nfs/dbraw/zinc/95/00/85/554950085.db2.gz MHMKNQLGMYDYGQ-KRWDZBQOSA-N 0 0 459.506 2.428 50 0 JEAARN COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)c(Cl)c1 ZINC000009192573 554965622 /nfs/dbraw/zinc/96/56/22/554965622.db2.gz YAKOVWCAPKDCBC-UHFFFAOYSA-N 0 0 498.001 2.001 50 0 JEAARN COC[C@@H](C)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O ZINC000009197048 554969086 /nfs/dbraw/zinc/96/90/86/554969086.db2.gz MJOBLOXWQQFJDG-IEBWSBKVSA-N 0 0 459.568 2.030 50 0 JEAARN Cn1c2ncn(CC(=O)Nc3sc4c(c3C(=O)c3ccccc3)CCCC4)c2c(=O)n(C)c1=O ZINC000009199273 554970968 /nfs/dbraw/zinc/97/09/68/554970968.db2.gz ZFCHNCTUQXJYEB-UHFFFAOYSA-N 0 0 477.546 2.244 50 0 JEAARN C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009207654 554976566 /nfs/dbraw/zinc/97/65/66/554976566.db2.gz ORYQLROTSHGHKQ-FQEVSTJZSA-N 0 0 474.602 2.259 50 0 JEAARN COCCn1c2ccccc2nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009219797 554988762 /nfs/dbraw/zinc/98/87/62/554988762.db2.gz DZVVKSGAGPRIMX-UHFFFAOYSA-N 0 0 474.608 2.308 50 0 JEAARN CCN(CCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000009220568 554989555 /nfs/dbraw/zinc/98/95/55/554989555.db2.gz VXFPUYULGDMVQP-UHFFFAOYSA-N 0 0 461.584 2.363 50 0 JEAARN Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000009222609 554991817 /nfs/dbraw/zinc/99/18/17/554991817.db2.gz FWTSNROSQLJESO-SFHVURJKSA-N 0 0 485.562 2.240 50 0 JEAARN COc1ccc(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)cc1S(=O)(=O)N1CCCCC1 ZINC000009222629 554992082 /nfs/dbraw/zinc/99/20/82/554992082.db2.gz ZQXAENSFSSYBJL-UHFFFAOYSA-N 0 0 474.518 2.301 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1 ZINC000009223393 554993758 /nfs/dbraw/zinc/99/37/58/554993758.db2.gz 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O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2 ZINC000020601733 555842217 /nfs/dbraw/zinc/84/22/17/555842217.db2.gz VEEDZRCLQSKIQD-QFIPXVFZSA-N 0 0 454.615 2.404 50 0 JEAARN CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 ZINC000011866972 555843036 /nfs/dbraw/zinc/84/30/36/555843036.db2.gz TUQRAKNQXONODX-LAVPKYONSA-N 0 0 456.539 2.393 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1cnn(C)c1C ZINC000020602376 555843416 /nfs/dbraw/zinc/84/34/16/555843416.db2.gz KANIKCYIWNPLMC-WBNHJWIASA-N 0 0 487.379 2.213 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1cnn(C)c1C ZINC000020602375 555843430 /nfs/dbraw/zinc/84/34/30/555843430.db2.gz KANIKCYIWNPLMC-QJKHOBJASA-N 0 0 487.379 2.213 50 0 JEAARN O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000011867054 555843602 /nfs/dbraw/zinc/84/36/02/555843602.db2.gz GAEKFQZLPDRKLJ-QUGAMOGWSA-N 0 0 468.550 2.320 50 0 biogenic JEAARN COc1ccc(CC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000020603630 555844253 /nfs/dbraw/zinc/84/42/53/555844253.db2.gz RBMNXMAOCPVBEA-UHFFFAOYSA-N 0 0 478.542 2.425 50 0 JEAARN COCCCN1C(=O)C[C@@](CC(=O)NCc2cccc(OC)c2OC)(c2ccccc2)C1=O ZINC000011880272 555848244 /nfs/dbraw/zinc/84/82/44/555848244.db2.gz XECJSTJJVIAUSC-VWLOTQADSA-N 0 0 454.523 2.444 50 0 JEAARN C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O ZINC000011904062 555852429 /nfs/dbraw/zinc/85/24/29/555852429.db2.gz HNRDXZZHIMVROL-HNNXBMFYSA-N 0 0 483.999 2.163 50 0 JEAARN COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 ZINC000011905037 555853303 /nfs/dbraw/zinc/85/33/03/555853303.db2.gz JIPYNNDKXDYISW-NSHDSACASA-N 0 0 472.928 2.240 50 0 JEAARN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C ZINC000011906153 555853764 /nfs/dbraw/zinc/85/37/64/555853764.db2.gz JFOVUXUGOTVPCX-UHFFFAOYSA-N 0 0 452.554 2.361 50 0 JEAARN COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2[nH]nc3c2CCCC3)(c2ccccc2OC)C1=O ZINC000011909057 555856360 /nfs/dbraw/zinc/85/63/60/555856360.db2.gz RZUSUKRMFGRWBA-SANMLTNESA-N 0 0 482.581 2.379 50 0 JEAARN O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N[C@@H](Cn1ccnc1)c1ccccc1 ZINC000011912010 555860176 /nfs/dbraw/zinc/86/01/76/555860176.db2.gz PPHKJGDBQKKUNW-QFIPXVFZSA-N 0 0 484.564 2.331 50 0 JEAARN Cc1oc(NC(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c2c1c(C)n[nH]c2=O ZINC000022016966 555861928 /nfs/dbraw/zinc/86/19/28/555861928.db2.gz WJKCKQWGGYCFOH-UHFFFAOYSA-N 0 0 487.582 2.003 50 0 JEAARN Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000015019697 555862178 /nfs/dbraw/zinc/86/21/78/555862178.db2.gz ZGNNDAOOGAUWDS-UHFFFAOYSA-N 0 0 475.552 2.241 50 0 JEAARN CCN(C(=O)COC(=O)c1oc2ccccc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000022038012 555865283 /nfs/dbraw/zinc/86/52/83/555865283.db2.gz BUJNTCIMEQLENF-UHFFFAOYSA-N 0 0 476.489 2.432 50 0 JEAARN 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O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000018345216 556319926 /nfs/dbraw/zinc/31/99/26/556319926.db2.gz HEZNIHIXQORBRU-UHFFFAOYSA-N 0 0 469.563 2.318 50 0 JEAARN C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000013114825 556321090 /nfs/dbraw/zinc/32/10/90/556321090.db2.gz KQXSOWYVWXKXHV-OFVILXPXSA-N 0 0 481.574 2.163 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCCCC3=O)CC2)c(C)c1 ZINC000013115213 556322018 /nfs/dbraw/zinc/32/20/18/556322018.db2.gz OEPFNVFSKZAAQQ-UHFFFAOYSA-N 0 0 464.632 2.420 50 0 JEAARN CCCN(C(=O)COC(=O)COc1c(C)cccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000019011151 556326460 /nfs/dbraw/zinc/32/64/60/556326460.db2.gz PDYLCADAHCVPHR-UHFFFAOYSA-N 0 0 494.548 2.149 50 0 JEAARN CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2ccccc2)CC1 ZINC000019077407 556328607 /nfs/dbraw/zinc/32/86/07/556328607.db2.gz XEOQGWGQRJVPEU-LJQANCHMSA-N 0 0 459.597 2.343 50 0 JEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CCc1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O ZINC000013117706 556328830 /nfs/dbraw/zinc/32/88/30/556328830.db2.gz IWPJFXZWMHPJHX-UHFFFAOYSA-N 0 0 476.599 2.326 50 0 JEAARN CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)cc1 ZINC000019110994 556331028 /nfs/dbraw/zinc/33/10/28/556331028.db2.gz ZCXUPBMXCZELSK-AWEZNQCLSA-N 0 0 473.580 2.227 50 0 JEAARN Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000013119754 556331942 /nfs/dbraw/zinc/33/19/42/556331942.db2.gz BGFRXFQKZVZIFJ-UHFFFAOYSA-N 0 0 455.540 2.403 50 0 JEAARN O=C(CN1CCN(C(=O)c2ccc(I)cc2)CC1)N1CCCCCC1 ZINC000028324779 556331950 /nfs/dbraw/zinc/33/19/50/556331950.db2.gz QGRUQUSTVOCRNT-UHFFFAOYSA-N 0 0 455.340 2.452 50 0 JEAARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1 ZINC000013120976 556335212 /nfs/dbraw/zinc/33/52/12/556335212.db2.gz ATLWYHLCSGMSLZ-QFIPXVFZSA-N 0 0 456.524 2.171 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1ccc(NC(C)=O)cc1)CC2 ZINC000019228524 556335866 /nfs/dbraw/zinc/33/58/66/556335866.db2.gz YJRFMCDSFXRYCQ-UHFFFAOYSA-N 0 0 464.522 2.397 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)CC2)cc1 ZINC000013127151 556342649 /nfs/dbraw/zinc/34/26/49/556342649.db2.gz KJOZGSWWSHFTCL-MRXNPFEDSA-N 0 0 497.668 2.063 50 0 JEAARN O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000019355553 556344361 /nfs/dbraw/zinc/34/43/61/556344361.db2.gz RXFRXWPSDQOROH-KRWDZBQOSA-N 0 0 483.637 2.297 50 0 JEAARN COc1ccc([C@H](NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c2nccn2C)cc1 ZINC000029132993 556347638 /nfs/dbraw/zinc/34/76/38/556347638.db2.gz FUXXAYYRLFDTGZ-QHCPKHFHSA-N 0 0 461.522 2.191 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(NC(N)=O)c3)c2c1 ZINC000029150681 556348062 /nfs/dbraw/zinc/34/80/62/556348062.db2.gz KOSMZJQTXRJHLQ-UHFFFAOYSA-N 0 0 457.512 2.302 50 0 JEAARN COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)CC3 ZINC000029159851 556348427 /nfs/dbraw/zinc/34/84/27/556348427.db2.gz HSXVBHKDEGVIFP-UHFFFAOYSA-N 0 0 461.565 2.306 50 0 JEAARN O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000013128850 556349264 /nfs/dbraw/zinc/34/92/64/556349264.db2.gz FVSKLRLFSAUGSL-SFHVURJKSA-N 0 0 488.562 2.205 50 0 JEAARN COc1cccc2cc(C(=O)OCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=O)oc21 ZINC000019618820 556357604 /nfs/dbraw/zinc/35/76/04/556357604.db2.gz QVRHMGFKXJOOHC-UHFFFAOYSA-N 0 0 486.546 2.273 50 0 JEAARN NC(=O)c1nn(CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c(=O)c2ccccc21 ZINC000019621910 556357934 /nfs/dbraw/zinc/35/79/34/556357934.db2.gz ZLGJPODEWCLWAG-UHFFFAOYSA-N 0 0 463.475 2.029 50 0 JEAARN C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1 ZINC000013132020 556358498 /nfs/dbraw/zinc/35/84/98/556358498.db2.gz BBVRSFPVBILYAA-CBGDNZLLSA-N 0 0 472.563 2.209 50 0 JEAARN COc1ccc(CNC(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1 ZINC000013133780 556360260 /nfs/dbraw/zinc/36/02/60/556360260.db2.gz JJVACVYWSZFGHW-LJQANCHMSA-N 0 0 456.520 2.273 50 0 JEAARN O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000029980857 556361237 /nfs/dbraw/zinc/36/12/37/556361237.db2.gz YLOJUISWMSOHLT-FCHUYYIVSA-N 0 0 457.571 2.117 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@H]1C ZINC000013134131 556361656 /nfs/dbraw/zinc/36/16/56/556361656.db2.gz VZRQFRXJRPZYAO-LBPRGKRZSA-N 0 0 481.436 2.302 50 0 JEAARN COc1cc(OC)cc([C@@H](NC(=O)CN(C)S(=O)(=O)c2cccs2)c2nccn2C)c1 ZINC000029987296 556361778 /nfs/dbraw/zinc/36/17/78/556361778.db2.gz IOBKTJAYWQICOL-LJQANCHMSA-N 0 0 464.569 2.025 50 0 JEAARN O=C(Nc1ccc(I)cc1C(=O)NCCN1CCOCC1)c1cccnc1 ZINC000019720188 556361928 /nfs/dbraw/zinc/36/19/28/556361928.db2.gz CBNRPCRYSLJRDM-UHFFFAOYSA-N 0 0 480.306 2.001 50 0 JEAARN O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 ZINC000030015591 556362494 /nfs/dbraw/zinc/36/24/94/556362494.db2.gz XCWKYHYTNHTCJG-VXKWHMMOSA-N 0 0 457.571 2.117 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 ZINC000013134593 556364003 /nfs/dbraw/zinc/36/40/03/556364003.db2.gz OLEDSYLXIKKDSR-UHFFFAOYSA-N 0 0 456.495 2.442 50 0 JEAARN COc1cccc([C@@]2(CC(=O)N(C)CCCN3CCOCC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000019742195 556364617 /nfs/dbraw/zinc/36/46/17/556364617.db2.gz UZRVKAAZMHLWAE-AREMUKBSSA-N 0 0 471.598 2.205 50 0 JEAARN O=C(CN1CCN(C(=O)C2CCN(c3ccc(Cl)nn3)CC2)CC1)Nc1ccc(F)cc1 ZINC000030519742 556366115 /nfs/dbraw/zinc/36/61/15/556366115.db2.gz IYYHYIFDSCHRPN-UHFFFAOYSA-N 0 0 460.941 2.268 50 0 JEAARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cnc(Cl)c(Cl)c2)c(=O)[nH]c1=O ZINC000013137209 556367689 /nfs/dbraw/zinc/36/76/89/556367689.db2.gz WPJYRXFUVKMBER-UHFFFAOYSA-N 0 0 464.309 2.314 50 0 JEAARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCN3C(=O)SC(=Cc4cccnc4)C3=O)C2=O)cc1 ZINC000030766847 556374512 /nfs/dbraw/zinc/37/45/12/556374512.db2.gz QDSHKHPCLPFMMS-RKMMBKDRSA-N 0 0 493.545 2.010 50 0 JEAARN CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCCC3 ZINC000019796957 556374799 /nfs/dbraw/zinc/37/47/99/556374799.db2.gz PIXQBQBFFWNLNF-GFCCVEGCSA-N 0 0 450.586 2.454 50 0 JEAARN O=S(=O)(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000019797256 556374804 /nfs/dbraw/zinc/37/48/04/556374804.db2.gz VCEYSTNLPDGVHL-PMACEKPBSA-N 0 0 455.001 2.102 50 0 JEAARN COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCN3CCOCC3)C2=S)cc1 ZINC000019809763 556380570 /nfs/dbraw/zinc/38/05/70/556380570.db2.gz XFNSJLLMEBBBBJ-OAQYLSRUSA-N 0 0 486.569 2.497 50 0 JEAARN O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019817485 556383912 /nfs/dbraw/zinc/38/39/12/556383912.db2.gz AZFWZEXPVLFQCK-HXUWFJFHSA-N 0 0 477.521 2.056 50 0 JEAARN O=C(Cc1csc(NC(=O)c2ccco2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000030958500 556389954 /nfs/dbraw/zinc/38/99/54/556389954.db2.gz PAYDSLAMOIWDEC-UHFFFAOYSA-N 0 0 478.527 2.203 50 0 JEAARN O=C(CNC(=O)NCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000031004764 556390948 /nfs/dbraw/zinc/39/09/48/556390948.db2.gz BEQQZZZDBDNDJC-UHFFFAOYSA-N 0 0 484.500 2.038 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1CN1C(=O)C(=O)N(C2CCCC2)C1=O ZINC000031645667 556400948 /nfs/dbraw/zinc/40/09/48/556400948.db2.gz GJVYKUCUXAWBRD-UHFFFAOYSA-N 0 0 487.582 2.464 50 0 JEAARN CCOC(=O)C1=C(Cn2nc(-c3cccs3)oc2=O)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000031760917 556402596 /nfs/dbraw/zinc/40/25/96/556402596.db2.gz XIPIAPSGVQRYAO-KRWDZBQOSA-N 0 0 456.480 2.445 50 0 JEAARN CC(C)Oc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031772988 556403404 /nfs/dbraw/zinc/40/34/04/556403404.db2.gz XFAXWHJTLVKMQS-IBGZPJMESA-N 0 0 473.594 2.235 50 0 JEAARN COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1Cl ZINC000031772954 556403434 /nfs/dbraw/zinc/40/34/34/556403434.db2.gz IHRILGXLKIAQFT-HNNXBMFYSA-N 0 0 479.985 2.110 50 0 JEAARN O=S(=O)(c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000031772891 556403452 /nfs/dbraw/zinc/40/34/52/556403452.db2.gz DVYOQNREAZXGIR-JOCHJYFZSA-N 0 0 497.660 2.291 50 0 JEAARN Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)C(=O)Cc2ccc(Cl)cc2)cc1 ZINC000031773304 556403753 /nfs/dbraw/zinc/40/37/53/556403753.db2.gz WQUFCHSDSUJCDF-OALUTQOASA-N 0 0 455.985 2.289 50 0 JEAARN COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)OC ZINC000031808488 556405562 /nfs/dbraw/zinc/40/55/62/556405562.db2.gz HTZWRPJBXAZPOU-YOEHRIQHSA-N 0 0 455.298 2.478 50 0 JEAARN O=C(CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000031812000 556406451 /nfs/dbraw/zinc/40/64/51/556406451.db2.gz YDKYGSYCKGZNGK-FQEVSTJZSA-N 0 0 452.530 2.029 50 0 JEAARN O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000031812006 556406497 /nfs/dbraw/zinc/40/64/97/556406497.db2.gz YDKYGSYCKGZNGK-HXUWFJFHSA-N 0 0 452.530 2.029 50 0 JEAARN NC(=O)Cc1ccc(OCc2noc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000032089874 556414482 /nfs/dbraw/zinc/41/44/82/556414482.db2.gz WKILGJNNYFFBRZ-UHFFFAOYSA-N 0 0 455.902 2.292 50 0 JEAARN O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(CCOCCO)CC1 ZINC000032094714 556415333 /nfs/dbraw/zinc/41/53/33/556415333.db2.gz WGWGOQPNBARKQT-XMMPIXPASA-N 0 0 453.539 2.499 50 0 JEAARN CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nccs1 ZINC000032124426 556426812 /nfs/dbraw/zinc/42/68/12/556426812.db2.gz XPTGVMXJBQLPMN-SGTLLEGYSA-N 0 0 459.528 2.040 50 0 biogenic JEAARN COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)Nc3nc(C)cs3)c(=O)c2cc1OC ZINC000032124429 556426941 /nfs/dbraw/zinc/42/69/41/556426941.db2.gz FYPJCOQIEIALFW-AWEZNQCLSA-N 0 0 491.595 2.055 50 0 biogenic JEAARN C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N2CCOCC2)n1C ZINC000032579286 556446397 /nfs/dbraw/zinc/44/63/97/556446397.db2.gz NLRHVWBMPHJGCL-LBPRGKRZSA-N 0 0 468.377 2.020 50 0 JEAARN CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000032579360 556446459 /nfs/dbraw/zinc/44/64/59/556446459.db2.gz XIEOANBJQQTBDU-UHFFFAOYSA-N 0 0 477.568 2.264 50 0 JEAARN 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O=C(CCn1c(=O)sc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC[C@@H]1CCCO1 ZINC000085653578 569714321 /nfs/dbraw/zinc/71/43/21/569714321.db2.gz UJZFYNDHLVRNOA-INIZCTEOSA-N 0 0 467.613 2.313 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(=O)n(-c4ccc(Cl)cc4)n3)CC2)cc1 ZINC000085654367 569714564 /nfs/dbraw/zinc/71/45/64/569714564.db2.gz XPJAXOVVWGREFI-UHFFFAOYSA-N 0 0 487.969 2.355 50 0 JEAARN COc1ccc(-n2nc(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)ccc2=O)cc1 ZINC000085654478 569714646 /nfs/dbraw/zinc/71/46/46/569714646.db2.gz ANWRODWLCHPAIQ-UHFFFAOYSA-N 0 0 450.495 2.221 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(=O)n(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000085654424 569714706 /nfs/dbraw/zinc/71/47/06/569714706.db2.gz QJRPFGWUWSHZRD-UHFFFAOYSA-N 0 0 467.551 2.010 50 0 JEAARN O=C(c1nnc(-c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c[nH]2)o1)N1CCCC1 ZINC000085808574 569715530 /nfs/dbraw/zinc/71/55/30/569715530.db2.gz GOKKHVXKMCDJIT-UHFFFAOYSA-N 0 0 490.973 2.465 50 0 JEAARN O=C(CCn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)NCCN1CCOCC1 ZINC000085875308 569715707 /nfs/dbraw/zinc/71/57/07/569715707.db2.gz DFTHETDFYFQQEZ-UHFFFAOYSA-N 0 0 471.561 2.413 50 0 biogenic JEAARN O=C(CCn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)N1CCN(CCO)CC1 ZINC000085875081 569715741 /nfs/dbraw/zinc/71/57/41/569715741.db2.gz QUGNQLRNALLWQF-UHFFFAOYSA-N 0 0 471.561 2.101 50 0 biogenic JEAARN COCCNC(=O)CN1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1 ZINC000089414615 569718391 /nfs/dbraw/zinc/71/83/91/569718391.db2.gz RYCUPNDXXYKCMA-UHFFFAOYSA-N 0 0 457.025 2.409 50 0 JEAARN O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000089787975 569719749 /nfs/dbraw/zinc/71/97/49/569719749.db2.gz RCFONPXMXBJHPP-UHFFFAOYSA-N 0 0 452.529 2.222 50 0 JEAARN O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000089788117 569719848 /nfs/dbraw/zinc/71/98/48/569719848.db2.gz OSGLSFRFRDIZSP-UHFFFAOYSA-N 0 0 452.529 2.222 50 0 JEAARN O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000089814062 569720010 /nfs/dbraw/zinc/72/00/10/569720010.db2.gz 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JEAARN O=C(CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3F)ccc21)N1CCOCC1 ZINC000095544444 569726783 /nfs/dbraw/zinc/72/67/83/569726783.db2.gz RPYWNNXLPFNFPH-UHFFFAOYSA-N 0 0 465.528 2.252 50 0 JEAARN O=C(CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)ccc21)N1CCOCC1 ZINC000095544322 569726791 /nfs/dbraw/zinc/72/67/91/569726791.db2.gz CHNBSEQQRKKTSF-UHFFFAOYSA-N 0 0 483.518 2.391 50 0 JEAARN CCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926278 569729495 /nfs/dbraw/zinc/72/94/95/569729495.db2.gz FVZKCMYQJNPTFF-UHFFFAOYSA-N 0 0 470.593 2.460 50 0 JEAARN COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1OC ZINC000095920394 569729705 /nfs/dbraw/zinc/72/97/05/569729705.db2.gz RLVGKPWJAOOCSB-UHFFFAOYSA-N 0 0 464.588 2.174 50 0 JEAARN CCCN1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)CC1 ZINC000095924682 569729791 /nfs/dbraw/zinc/72/97/91/569729791.db2.gz TWJSAVMFXIMZRO-UHFFFAOYSA-N 0 0 480.656 2.182 50 0 JEAARN Cc1cccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)C(C)(C)C)CC4)n3)CC2)c1C ZINC000035926553 569729824 /nfs/dbraw/zinc/72/98/24/569729824.db2.gz QZKOFEWXMVAYBZ-UHFFFAOYSA-N 0 0 466.630 2.404 50 0 JEAARN COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1 ZINC000095920473 569729841 /nfs/dbraw/zinc/72/98/41/569729841.db2.gz ZESBEWWRPNEMEN-UHFFFAOYSA-N 0 0 450.561 2.001 50 0 JEAARN Cn1ccnc1[C@](O)(CCNC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(F)(F)F ZINC000095945826 569730992 /nfs/dbraw/zinc/73/09/92/569730992.db2.gz CIVIWGWOIIQUSK-OAQYLSRUSA-N 0 0 474.443 2.232 50 0 JEAARN C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1 ZINC000095954525 569731609 /nfs/dbraw/zinc/73/16/09/569731609.db2.gz BKOOGQHJISWZPD-CYBMUJFWSA-N 0 0 493.542 2.009 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)CC2=O)c(OC)c1 ZINC000096115766 569734707 /nfs/dbraw/zinc/73/47/07/569734707.db2.gz YYGFMGFRBPAVNP-VLIAUNLRSA-N 0 0 478.505 2.252 50 0 biogenic JEAARN COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)N2CCCC2)N3C(=O)c2ccco2)cc1OC ZINC000096210130 569738003 /nfs/dbraw/zinc/73/80/03/569738003.db2.gz MZKNFAMZNFHDPJ-LJQANCHMSA-N 0 0 497.548 2.393 50 0 JEAARN O=C(NC[C@@H]1CCCO1)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccco1 ZINC000096210121 569738004 /nfs/dbraw/zinc/73/80/04/569738004.db2.gz AILDVPOFIRWDRF-PXNSSMCTSA-N 0 0 485.512 2.187 50 0 JEAARN COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O ZINC000096222940 569739790 /nfs/dbraw/zinc/73/97/90/569739790.db2.gz QIDZODHNJOOJLM-IBGZPJMESA-N 0 0 467.522 2.150 50 0 biogenic JEAARN Cn1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c2ccccc2c1=O ZINC000096600692 569742390 /nfs/dbraw/zinc/74/23/90/569742390.db2.gz KOWJHFWXWFGPDI-WOJGMQOQSA-N 0 0 478.486 2.129 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc(OC)c3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035981947 569742787 /nfs/dbraw/zinc/74/27/87/569742787.db2.gz XNCCXPNHSXFPFL-JOCHJYFZSA-N 0 0 499.539 2.070 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1ccccc1C ZINC000035987317 569743329 /nfs/dbraw/zinc/74/33/29/569743329.db2.gz MTAMEZLXCGBEII-QFIPXVFZSA-N 0 0 483.540 2.370 50 0 JEAARN CCc1ccccc1NC(=O)CN1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000096905152 569743623 /nfs/dbraw/zinc/74/36/23/569743623.db2.gz BLRMODGISHWYNW-RUZDIDTESA-N 0 0 450.583 2.405 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1cccc(F)c1 ZINC000035989886 569743931 /nfs/dbraw/zinc/74/39/31/569743931.db2.gz KMPBXPMEGVFCLF-OAQYLSRUSA-N 0 0 487.503 2.201 50 0 JEAARN C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 ZINC000097112839 569744243 /nfs/dbraw/zinc/74/42/43/569744243.db2.gz QCOHLLLLEYPSOR-GCJKJVERSA-N 0 0 461.522 2.302 50 0 JEAARN C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 ZINC000097112838 569744268 /nfs/dbraw/zinc/74/42/68/569744268.db2.gz QCOHLLLLEYPSOR-AVRDEDQJSA-N 0 0 461.522 2.302 50 0 JEAARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1 ZINC000035991361 569744284 /nfs/dbraw/zinc/74/42/84/569744284.db2.gz JOGFLLVRDXMWLW-OAQYLSRUSA-N 0 0 459.543 2.484 50 0 JEAARN O=C(NCc1ccccn1)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000097133696 569744411 /nfs/dbraw/zinc/74/44/11/569744411.db2.gz PERJIIOENYAHSF-UXPWSPDFSA-N 0 0 457.552 2.491 50 0 JEAARN O=C(c1nnn2c1CO[C@@H](c1ccccc1)C2)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 ZINC000097136721 569744412 /nfs/dbraw/zinc/74/44/12/569744412.db2.gz YWOXEKYBZAXTQE-HXUWFJFHSA-N 0 0 453.449 2.426 50 0 JEAARN COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCC5)CC4)c3CO2)cc1 ZINC000097151726 569744617 /nfs/dbraw/zinc/74/46/17/569744617.db2.gz MMLKYSKMXAHPAX-OAQYLSRUSA-N 0 0 453.543 2.469 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1F ZINC000097161369 569744709 /nfs/dbraw/zinc/74/47/09/569744709.db2.gz JKHCKILXIFOOGL-NRFANRHFSA-N 0 0 483.475 2.435 50 0 JEAARN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC[C@@H]5CCCO5)CC4)c3CO2)cc1 ZINC000097161427 569744741 /nfs/dbraw/zinc/74/47/41/569744741.db2.gz XBYJZMZWNSVBLS-PZJWPPBQSA-N 0 0 453.543 2.005 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2CC)C[C@H]1C ZINC000035992282 569744887 /nfs/dbraw/zinc/74/48/87/569744887.db2.gz OFHRHAYIICFWPY-IERDGZPVSA-N 0 0 475.565 2.465 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cccc(C)c1 ZINC000035992290 569744914 /nfs/dbraw/zinc/74/49/14/569744914.db2.gz RMWKICFKOWUSMN-NRFANRHFSA-N 0 0 457.575 2.244 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)COC)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000035992768 569745050 /nfs/dbraw/zinc/74/50/50/569745050.db2.gz OOBSBWFXABHJQQ-QVKFZJNVSA-N 0 0 478.977 2.032 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993383 569745290 /nfs/dbraw/zinc/74/52/90/569745290.db2.gz DZSCAVWGXIYDCO-VGOFRKELSA-N 0 0 454.571 2.451 50 0 JEAARN CC(C)(C)NC(=O)CNC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 ZINC000097514879 569745398 /nfs/dbraw/zinc/74/53/98/569745398.db2.gz NTWQJTBHLHKTBB-UHFFFAOYSA-N 0 0 488.639 2.455 50 0 JEAARN COc1cccc(CCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 ZINC000097943479 569746097 /nfs/dbraw/zinc/74/60/97/569746097.db2.gz KJQXFGCLLPXZGE-HSZRJFAPSA-N 0 0 475.549 2.475 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1F ZINC000097943470 569746108 /nfs/dbraw/zinc/74/61/08/569746108.db2.gz JFQNXFAMUOSATP-NRFANRHFSA-N 0 0 465.485 2.296 50 0 JEAARN COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccccc5C)CC4)c3CO2)cc1 ZINC000097943574 569746232 /nfs/dbraw/zinc/74/62/32/569746232.db2.gz VVELZEHGLOGGDM-QHCPKHFHSA-N 0 0 475.549 2.394 50 0 JEAARN COc1ccccc1CC(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(C)cc2)C3)CC1 ZINC000097943598 569746234 /nfs/dbraw/zinc/74/62/34/569746234.db2.gz LOPLAUMLIFHYLE-HSZRJFAPSA-N 0 0 475.549 2.394 50 0 JEAARN COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccccc5C)CC4)c3CO2)cc1 ZINC000097943573 569746308 /nfs/dbraw/zinc/74/63/08/569746308.db2.gz VVELZEHGLOGGDM-HSZRJFAPSA-N 0 0 475.549 2.394 50 0 JEAARN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccs5)CC4)c3CO2)cc1 ZINC000097943632 569746337 /nfs/dbraw/zinc/74/63/37/569746337.db2.gz VKTLMDDUHCZMOR-HXUWFJFHSA-N 0 0 451.552 2.447 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1 ZINC000036003217 569746542 /nfs/dbraw/zinc/74/65/42/569746542.db2.gz LQLTXYLFLMUTAW-QFIPXVFZSA-N 0 0 454.571 2.453 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3)NC(=O)N2C)CC1 ZINC000036003283 569746557 /nfs/dbraw/zinc/74/65/57/569746557.db2.gz HOXXBXIUCPMKCA-OAQYLSRUSA-N 0 0 457.575 2.246 50 0 JEAARN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccnc5)CC4)c3CO2)cc1 ZINC000097943764 569746580 /nfs/dbraw/zinc/74/65/80/569746580.db2.gz RJRRKITWLMUWAZ-JOCHJYFZSA-N 0 0 460.538 2.422 50 0 JEAARN COCCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000036003873 569746695 /nfs/dbraw/zinc/74/66/95/569746695.db2.gz AEWSEINNTJNIBV-OAHLLOKOSA-N 0 0 452.529 2.335 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3cc(C)ccc3C)NC(=O)N2C)CC1 ZINC000036005442 569747118 /nfs/dbraw/zinc/74/71/18/569747118.db2.gz XTBQXRAULKPMTN-OAQYLSRUSA-N 0 0 457.575 2.164 50 0 JEAARN COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000097962387 569747937 /nfs/dbraw/zinc/74/79/37/569747937.db2.gz OLLUCAONWRRCBA-UETMDFGDSA-N 0 0 481.593 2.488 50 0 biogenic JEAARN CCNC(=O)N(CCOC)CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000036013597 569748613 /nfs/dbraw/zinc/74/86/13/569748613.db2.gz FJCDMTPRLBCENY-UHFFFAOYSA-N 0 0 485.560 2.405 50 0 JEAARN COCCNC(=O)CCN(C[C@H]1CCCO1)C(=O)c1cc(-c2cc(OC)ccc2OC)on1 ZINC000036015268 569749009 /nfs/dbraw/zinc/74/90/09/569749009.db2.gz GPTPDHYPHPVXJK-QGZVFWFLSA-N 0 0 461.515 2.133 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2CC)CC1 ZINC000036017186 569749354 /nfs/dbraw/zinc/74/93/54/569749354.db2.gz VSKLZSJKMUWRTR-JOCHJYFZSA-N 0 0 487.601 2.336 50 0 JEAARN 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ZINC000012804647 195141069 /nfs/dbraw/zinc/14/10/69/195141069.db2.gz GXXULZQFZKDHMC-IBGZPJMESA-N 0 0 453.520 2.245 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)c(C)c1 ZINC000012805472 195141329 /nfs/dbraw/zinc/14/13/29/195141329.db2.gz INLJLNVPMSQKHL-UHFFFAOYSA-N 0 0 484.553 2.444 50 0 JEAARN O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ncccn2)CC1 ZINC000012809413 195143564 /nfs/dbraw/zinc/14/35/64/195143564.db2.gz ZHWGGDGMSDZJQB-UHFFFAOYSA-N 0 0 483.516 2.245 50 0 JEAARN O=C(CN1CCN(S(=O)(=O)N2CCc3ccccc3C2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000012810473 195144011 /nfs/dbraw/zinc/14/40/11/195144011.db2.gz GVJGZFCUSXDJFE-UHFFFAOYSA-N 0 0 498.527 2.444 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2c(C)cc(=O)oc2C)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012810918 195144273 /nfs/dbraw/zinc/14/42/73/195144273.db2.gz JCEKRHUZVLGGEM-HXUWFJFHSA-N 0 0 456.451 2.293 50 0 JEAARN CCOC(=O)N1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 ZINC000012813127 195145489 /nfs/dbraw/zinc/14/54/89/195145489.db2.gz LBMZHTPMFFDTPX-UHFFFAOYSA-N 0 0 450.539 2.494 50 0 JEAARN CCc1nn2c(nc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc2=O)s1 ZINC000012816001 195146780 /nfs/dbraw/zinc/14/67/80/195146780.db2.gz WLYUVXAIRGESNG-UHFFFAOYSA-N 0 0 469.596 2.482 50 0 JEAARN C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000012817690 195147841 /nfs/dbraw/zinc/14/78/41/195147841.db2.gz YMBVVXDATFNMGU-NSHDSACASA-N 0 0 465.915 2.297 50 0 JEAARN O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000012818631 195148264 /nfs/dbraw/zinc/14/82/64/195148264.db2.gz IKJJRKGBDNOEHL-UHFFFAOYSA-N 0 0 488.522 2.304 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c1 ZINC000012821345 195149642 /nfs/dbraw/zinc/14/96/42/195149642.db2.gz VUWAWUFZXMKCIM-UHFFFAOYSA-N 0 0 460.325 2.419 50 0 JEAARN Cc1ccccc1-c1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1C ZINC000012823894 195150391 /nfs/dbraw/zinc/15/03/91/195150391.db2.gz HFEDMHXHJBCLDF-UHFFFAOYSA-N 0 0 491.577 2.026 50 0 JEAARN CCCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012823915 195150512 /nfs/dbraw/zinc/15/05/12/195150512.db2.gz DVNQADSMRIADRC-QGZVFWFLSA-N 0 0 479.512 2.102 50 0 JEAARN O=C(NCCN1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000012850626 195154523 /nfs/dbraw/zinc/15/45/23/195154523.db2.gz VIISGNRUMCAZIO-KBXCAEBGSA-N 0 0 467.448 2.334 50 0 JEAARN COc1ccccc1CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000012854087 195156353 /nfs/dbraw/zinc/15/63/53/195156353.db2.gz YAMBLOBBZXDKTI-FQEVSTJZSA-N 0 0 455.536 2.077 50 0 JEAARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N(C)CCOc2ccccc2)CC1 ZINC000012853754 195156007 /nfs/dbraw/zinc/15/60/07/195156007.db2.gz SYLNPINKNNQGPL-UHFFFAOYSA-N 0 0 460.552 2.411 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(NC(C)=O)cc1 ZINC000012854361 195156554 /nfs/dbraw/zinc/15/65/54/195156554.db2.gz ZKMDKYDGZPEWLF-IBGZPJMESA-N 0 0 493.607 2.133 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1OC ZINC000012868905 195162787 /nfs/dbraw/zinc/16/27/87/195162787.db2.gz HVCQAKLRYOWRKI-UHFFFAOYSA-N 0 0 487.578 2.367 50 0 JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])[NH2+][C@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000012874593 195165491 /nfs/dbraw/zinc/16/54/91/195165491.db2.gz SLTZBMBLVKSUKF-BKJGLDIHSA-N 0 0 483.908 2.134 50 0 biogenic JEAARN COCCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc3c(c2c1=O)CCC3 ZINC000012883763 195169666 /nfs/dbraw/zinc/16/96/66/195169666.db2.gz MQFUPCVUSPVERO-UHFFFAOYSA-N 0 0 478.640 2.204 50 0 JEAARN COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2cc(NC(C)=O)ccc2OC)C1=O ZINC000012886413 195170673 /nfs/dbraw/zinc/17/06/73/195170673.db2.gz XQKCRCIFGMBFLH-QHCPKHFHSA-N 0 0 454.483 2.154 50 0 JEAARN CC(C)CN(C(=O)c1cc(=O)[nH]c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012892737 195173999 /nfs/dbraw/zinc/17/39/99/195173999.db2.gz GLQNVKLRVLAOEV-UHFFFAOYSA-N 0 0 459.506 2.311 50 0 JEAARN CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O)C[C@@H]1COc2ccccc2O1 ZINC000012901013 195177216 /nfs/dbraw/zinc/17/72/16/195177216.db2.gz UELLSUBSOJPORN-LJQANCHMSA-N 0 0 478.549 2.005 50 0 JEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)CCC(=O)c1cccs1 ZINC000012897575 195176162 /nfs/dbraw/zinc/17/61/62/195176162.db2.gz QPJYNBALKBVCKA-UHFFFAOYSA-N 0 0 451.570 2.415 50 0 JEAARN O=C(COC(=O)[C@H]1CC(=O)N(C2CC2)C1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000012898634 195176608 /nfs/dbraw/zinc/17/66/08/195176608.db2.gz NOGWFWWCIQWWES-HNNXBMFYSA-N 0 0 498.001 2.397 50 0 JEAARN Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c(C)n1Cc1ccco1 ZINC000012903020 195178203 /nfs/dbraw/zinc/17/82/03/195178203.db2.gz QKVMXBINBRUQNL-UHFFFAOYSA-N 0 0 484.578 2.034 50 0 JEAARN CC(C)CN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012903902 195178573 /nfs/dbraw/zinc/17/85/73/195178573.db2.gz IVKFCKJCHGZOGX-UHFFFAOYSA-N 0 0 496.589 2.492 50 0 JEAARN CCc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000020604901 195180574 /nfs/dbraw/zinc/18/05/74/195180574.db2.gz VZMCMCLSAWMINU-UHFFFAOYSA-N 0 0 453.446 2.339 50 0 JEAARN O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020713696 195205525 /nfs/dbraw/zinc/20/55/25/195205525.db2.gz OVDADDJUJFUDBM-AREMUKBSSA-N 0 0 492.576 2.349 50 0 JEAARN Cc1cnc(NC(=O)CCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 ZINC000020730825 195209871 /nfs/dbraw/zinc/20/98/71/195209871.db2.gz QPOWAVHDXNHVHT-UHFFFAOYSA-N 0 0 454.549 2.233 50 0 JEAARN O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000020664934 195198194 /nfs/dbraw/zinc/19/81/94/195198194.db2.gz WUGFUBUKFVAKOZ-UHFFFAOYSA-N 0 0 496.427 2.380 50 0 JEAARN CCOC(=O)c1sc(NC(=O)CSc2nnc(C3CC3)n2N)c(C(=O)OCC)c1C ZINC000020817622 195229428 /nfs/dbraw/zinc/22/94/28/195229428.db2.gz HOJBKTCAMDINJU-UHFFFAOYSA-N 0 0 453.546 2.323 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC ZINC000020739345 195214192 /nfs/dbraw/zinc/21/41/92/195214192.db2.gz PTOCJSGJTNVROR-YJBOKZPZSA-N 0 0 497.321 2.463 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1F)C(=O)OC ZINC000020739348 195214204 /nfs/dbraw/zinc/21/42/04/195214204.db2.gz PTOCJSGJTNVROR-MAUKXSAKSA-N 0 0 497.321 2.463 50 0 JEAARN COc1cc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc(OC)c1OC ZINC000020757851 195216346 /nfs/dbraw/zinc/21/63/46/195216346.db2.gz OCEBEZGKCFQQED-UHFFFAOYSA-N 0 0 454.527 2.422 50 0 JEAARN COc1cc2c(c3oc(=O)c(CCC(=O)N(C)CC(=O)N4CCN(C)CC4)c(C)c13)CCC(C)(C)O2 ZINC000020760141 195217661 /nfs/dbraw/zinc/21/76/61/195217661.db2.gz SDMCFRSOBUEFPZ-UHFFFAOYSA-N 0 0 499.608 2.379 50 0 biogenic JEAARN C[C@]1(C2CCN(C(=O)c3ccc(-c4ccco4)cc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020781767 195225002 /nfs/dbraw/zinc/22/50/02/195225002.db2.gz SFYQZKHQBBGNHA-AREMUKBSSA-N 0 0 480.565 2.442 50 0 JEAARN O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)N1CCN(Cc2ccccc2)CC1 ZINC000020904573 195244926 /nfs/dbraw/zinc/24/49/26/195244926.db2.gz ZSAFTEHNVFVDNR-UHFFFAOYSA-N 0 0 459.593 2.239 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccccc2Cl)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 ZINC000020858281 195232629 /nfs/dbraw/zinc/23/26/29/195232629.db2.gz SMZPLMXOYAEJSQ-GOSISDBHSA-N 0 0 466.899 2.309 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccccc2Cl)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 ZINC000020858285 195232694 /nfs/dbraw/zinc/23/26/94/195232694.db2.gz SMZPLMXOYAEJSQ-SFHVURJKSA-N 0 0 466.899 2.309 50 0 JEAARN NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)c1 ZINC000020864324 195234333 /nfs/dbraw/zinc/23/43/33/195234333.db2.gz BHJFVVJDJIPSOY-UHFFFAOYSA-N 0 0 496.497 2.132 50 0 JEAARN CCc1cccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2=O)c1 ZINC000020893726 195238246 /nfs/dbraw/zinc/23/82/46/195238246.db2.gz SMKLTGVHNAJRKS-UHFFFAOYSA-N 0 0 496.589 2.441 50 0 JEAARN Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)NCCCN1CCCC1=O)nc2C ZINC000020938086 195254000 /nfs/dbraw/zinc/25/40/00/195254000.db2.gz RYUNSKRNNKZATP-UHFFFAOYSA-N 0 0 464.570 2.416 50 0 JEAARN COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CN3C(=O)NC(C)(C)C3=O)c2C)cc1 ZINC000020976545 195258099 /nfs/dbraw/zinc/25/80/99/195258099.db2.gz IMNSJOFYWGIJLA-UHFFFAOYSA-N 0 0 455.511 2.413 50 0 JEAARN CCc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 ZINC000020923296 195248574 /nfs/dbraw/zinc/24/85/74/195248574.db2.gz XHJFLTBMCUHXBZ-UHFFFAOYSA-N 0 0 475.592 2.347 50 0 JEAARN COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1OC ZINC000020994154 195263116 /nfs/dbraw/zinc/26/31/16/195263116.db2.gz QNWIZGRXWGXUAM-ZDUSSCGKSA-N 0 0 461.496 2.178 50 0 JEAARN COc1cc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc(OC)c1OC ZINC000020999142 195265460 /nfs/dbraw/zinc/26/54/60/195265460.db2.gz FXZCKBDCVSXDRN-UHFFFAOYSA-N 0 0 497.571 2.403 50 0 JEAARN CCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)s1 ZINC000021010908 195266639 /nfs/dbraw/zinc/26/66/39/195266639.db2.gz ILGBAFOCBMGEBN-UHFFFAOYSA-N 0 0 469.596 2.404 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c(OC)c1 ZINC000021022082 195267789 /nfs/dbraw/zinc/26/77/89/195267789.db2.gz BZWOZIPYLCKNQT-NRFANRHFSA-N 0 0 473.551 2.405 50 0 JEAARN COc1ccc(OC)c(CNC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c1 ZINC000021022541 195267902 /nfs/dbraw/zinc/26/79/02/195267902.db2.gz UNEUPNIGAQDIJK-QFIPXVFZSA-N 0 0 487.578 2.082 50 0 JEAARN COc1cc(OC)c(OC)cc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1 ZINC000021040038 195270760 /nfs/dbraw/zinc/27/07/60/195270760.db2.gz DKHVXJQDLFVEON-UHFFFAOYSA-N 0 0 477.569 2.177 50 0 JEAARN Cn1c(CCNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)nc2ccccc21 ZINC000021026694 195268994 /nfs/dbraw/zinc/26/89/94/195268994.db2.gz OJZNBZAQEPMEIX-OAHLLOKOSA-N 0 0 453.572 2.127 50 0 JEAARN O=C(NCCN1CCCc2ccccc21)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000021026933 195269170 /nfs/dbraw/zinc/26/91/70/195269170.db2.gz MURLMOYHMHHRGU-SFHVURJKSA-N 0 0 454.600 2.450 50 0 JEAARN COCCCN(C(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 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COC(=O)c1cccc2c1CCCN2C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 ZINC000025190946 522253259 /nfs/dbraw/zinc/25/32/59/522253259.db2.gz PXTPAALSSBVGFK-UHFFFAOYSA-N 0 0 488.562 2.025 50 0 JEAARN COC[C@@H](C)OC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 ZINC000002321970 522258689 /nfs/dbraw/zinc/25/86/89/522258689.db2.gz UILDLLBRYYNBRS-CQSZACIVSA-N 0 0 483.550 2.249 50 0 JEAARN CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl ZINC000014240612 522270320 /nfs/dbraw/zinc/27/03/20/522270320.db2.gz DWTRDDZCBXYGGT-LLVKDONJSA-N 0 0 454.888 2.203 50 0 JEAARN CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCc4ccccc4OC)c(C)cc32)no1 ZINC000065022691 522295233 /nfs/dbraw/zinc/29/52/33/522295233.db2.gz PRDBBXYHHZLAKS-UHFFFAOYSA-N 0 0 472.523 2.353 50 0 JEAARN COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(OC)c1OC ZINC000016046201 522315940 /nfs/dbraw/zinc/31/59/40/522315940.db2.gz JPTHCMNGAKCKDV-UHFFFAOYSA-N 0 0 462.568 2.405 50 0 JEAARN CN(C)c1nc(N(C)C)nc(N(C#N)[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1 ZINC000002257070 522325763 /nfs/dbraw/zinc/32/57/63/522325763.db2.gz QNIVBMUGUWCVTK-CYBMUJFWSA-N 0 0 457.753 2.417 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(Cc1ccc3c(c1)OCO3)[C@](C)(C(=O)NC1CCCCC1)C2 ZINC000021872987 522392027 /nfs/dbraw/zinc/39/20/27/522392027.db2.gz QTDJMDMSPFPXEZ-DEOSSOPVSA-N 0 0 468.510 2.262 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(c1ccc3c(c1)OCCO3)[C@@](C)(C(=O)NC1CCCCC1)C2 ZINC000033249860 522396305 /nfs/dbraw/zinc/39/63/05/522396305.db2.gz MZHFMQQVUWCUJO-XMMPIXPASA-N 0 0 468.510 2.309 50 0 JEAARN CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 ZINC000035336556 522411896 /nfs/dbraw/zinc/41/18/96/522411896.db2.gz IJHRJIXEGXWVHV-UHFFFAOYSA-N 0 0 476.643 2.020 50 0 JEAARN CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1csc(-c2cccs2)n1 ZINC000009587067 522425885 /nfs/dbraw/zinc/42/58/85/522425885.db2.gz OKKNIYJCCPYYKG-UHFFFAOYSA-N 0 0 496.618 2.447 50 0 JEAARN COc1cc(CNC(=O)c2nc(Cn3nc(-c4ccc(F)cc4)ccc3=O)no2)cc(OC)c1OC ZINC000033292499 522439544 /nfs/dbraw/zinc/43/95/44/522439544.db2.gz LWRWQHQBYRJGJL-UHFFFAOYSA-N 0 0 495.467 2.437 50 0 JEAARN CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021881089 522442632 /nfs/dbraw/zinc/44/26/32/522442632.db2.gz HDLUOJPUJJVIIW-UHFFFAOYSA-N 0 0 474.558 2.070 50 0 JEAARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O ZINC000008634964 522505345 /nfs/dbraw/zinc/50/53/45/522505345.db2.gz KEDFIAAUBLSFKY-NRFANRHFSA-N 0 0 491.317 2.452 50 0 JEAARN CN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000085650840 522510707 /nfs/dbraw/zinc/51/07/07/522510707.db2.gz OMDXOBMANRMQRE-UHFFFAOYSA-N 0 0 469.361 2.272 50 0 JEAARN COc1cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc(OC)c1 ZINC000022909052 522666808 /nfs/dbraw/zinc/66/68/08/522666808.db2.gz USBXQEPRFOBJEQ-UHFFFAOYSA-N 0 0 488.610 2.202 50 0 JEAARN CCc1nn(CCCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)c2cc3occc3n21 ZINC000008965026 522703842 /nfs/dbraw/zinc/70/38/42/522703842.db2.gz BDBGFABRGNHTDY-UHFFFAOYSA-N 0 0 451.483 2.162 50 0 JEAARN CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c1)NC(=O)CCC2=O ZINC000033276677 522705247 /nfs/dbraw/zinc/70/52/47/522705247.db2.gz CWDDETKMFVILKS-UHFFFAOYSA-N 0 0 488.566 2.321 50 0 biogenic JEAARN COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc(OC)c1 ZINC000035482395 522710131 /nfs/dbraw/zinc/71/01/31/522710131.db2.gz RTKZIJMZOVDHEM-KRWDZBQOSA-N 0 0 495.941 2.480 50 0 JEAARN COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)C2)cc(OC)c1 ZINC000033021478 522715757 /nfs/dbraw/zinc/71/57/57/522715757.db2.gz QGFKLAHZBHSNEP-GJZGRUSLSA-N 0 0 489.550 2.463 50 0 JEAARN COc1cc(OC)cc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)c1 ZINC000004793144 522840724 /nfs/dbraw/zinc/84/07/24/522840724.db2.gz HVYKKSRISMFCSJ-UHFFFAOYSA-N 0 0 475.457 2.355 50 0 JEAARN CC[C@@H]([NH2+]C[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000016839603 522850191 /nfs/dbraw/zinc/85/01/91/522850191.db2.gz YGAXWDVMVNJVFG-VQIMIIECSA-N 0 0 456.948 2.358 50 0 JEAARN COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)c1 ZINC000008927532 522854952 /nfs/dbraw/zinc/85/49/52/522854952.db2.gz UHJBQCMJWZCAHL-HNNXBMFYSA-N 0 0 460.870 2.277 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000006237786 522874047 /nfs/dbraw/zinc/87/40/47/522874047.db2.gz CIXLUPYDMDOVFM-IMEWXKHHSA-N 0 0 478.526 2.342 50 0 JEAARN CCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)NC4CCCC4)c3c2=O)n1 ZINC000033281292 522899152 /nfs/dbraw/zinc/89/91/52/522899152.db2.gz CVXPROXGRLVLEH-UHFFFAOYSA-N 0 0 450.499 2.412 50 0 JEAARN COCc1c(C(=O)NCCN2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000014962272 522899235 /nfs/dbraw/zinc/89/92/35/522899235.db2.gz IYTNFEYVCIFMJH-UHFFFAOYSA-N 0 0 462.554 2.026 50 0 JEAARN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1 ZINC000065116204 522902494 /nfs/dbraw/zinc/90/24/94/522902494.db2.gz MQWYXDMMHGUZNV-UHFFFAOYSA-N 0 0 465.528 2.399 50 0 JEAARN COC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc2OC)CC1 ZINC000022623195 522955602 /nfs/dbraw/zinc/95/56/02/522955602.db2.gz JVPOZYUEEAOLEN-SFHVURJKSA-N 0 0 481.615 2.108 50 0 JEAARN COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)CC2 ZINC000019062856 523025693 /nfs/dbraw/zinc/02/56/93/523025693.db2.gz IQWIWHIDNLHRCA-UHFFFAOYSA-N 0 0 488.562 2.230 50 0 JEAARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)CC2 ZINC000024788020 523051066 /nfs/dbraw/zinc/05/10/66/523051066.db2.gz KUUVHLYNGFCRHW-YADHBBJMSA-N 0 0 464.609 2.406 50 0 JEAARN COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)[C@H](C)Oc2ccccc2)CC1=O ZINC000014749569 523085557 /nfs/dbraw/zinc/08/55/57/523085557.db2.gz PORFLKHVNQJMDW-WMZHIEFXSA-N 0 0 484.549 2.282 50 0 JEAARN COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)CCC(=O)c2ccccc2)CC1=O ZINC000014540698 523085813 /nfs/dbraw/zinc/08/58/13/523085813.db2.gz KXWUPDYJTCEPTI-HSZRJFAPSA-N 0 0 496.560 2.477 50 0 JEAARN CCn1c(=O)c(-c2noc(C(=O)NCCC3=CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045945880 523096077 /nfs/dbraw/zinc/09/60/77/523096077.db2.gz QXRWYQNTCWKOQQ-UHFFFAOYSA-N 0 0 454.462 2.224 50 0 JEAARN COc1ccc(-c2cc(C(=O)N3CCSCC3)[nH]n2)cc1S(=O)(=O)N1CCCCC1 ZINC000021806468 523096305 /nfs/dbraw/zinc/09/63/05/523096305.db2.gz GKPXUIKPANGZBF-UHFFFAOYSA-N 0 0 450.586 2.449 50 0 JEAARN CCn1c(=O)c(-c2noc(C(=O)NCCc3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O ZINC000045945613 523098049 /nfs/dbraw/zinc/09/80/49/523098049.db2.gz NBLGRBPLFADBKR-UHFFFAOYSA-N 0 0 466.885 2.090 50 0 JEAARN COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(Cl)ccc1F)C(=O)OC ZINC000036569489 523111492 /nfs/dbraw/zinc/11/14/92/523111492.db2.gz QRHWXXIQOKSSMM-CRAIPNDOSA-N 0 0 452.870 2.354 50 0 JEAARN COCCCN(C(=O)c1ccc(Cn2cccn2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014020087 523193120 /nfs/dbraw/zinc/19/31/20/523193120.db2.gz XUCMIWPAIIIXAB-UHFFFAOYSA-N 0 0 488.548 2.095 50 0 JEAARN COc1ccc(-c2nc3cc(=O)[nH]n3c(SCC(=O)NCc3nc4ccccc4[nH]3)n2)cc1 ZINC000021537444 523227240 /nfs/dbraw/zinc/22/72/40/523227240.db2.gz JAEPCLHJJSCNPW-UHFFFAOYSA-N 0 0 461.507 2.378 50 0 JEAARN COCCCN(CC(=O)Nc1cccc2ncccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000028273741 523240002 /nfs/dbraw/zinc/24/00/02/523240002.db2.gz YKNKWXNYSGISNC-UHFFFAOYSA-N 0 0 488.548 2.197 50 0 JEAARN COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)CNC(C)=O)C2)n1 ZINC000014886779 523248673 /nfs/dbraw/zinc/24/86/73/523248673.db2.gz BXZLYXFUPGPVHQ-INIZCTEOSA-N 0 0 460.531 2.390 50 0 JEAARN COc1ccc(-c2nnc(-c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)o2)cc1OC ZINC000064987892 523251473 /nfs/dbraw/zinc/25/14/73/523251473.db2.gz QTGHREWBBHMHSQ-UHFFFAOYSA-N 0 0 461.496 2.450 50 0 JEAARN COc1ccc([C@H](CNC(=O)CN2C(=S)N=NC2c2ccc(OC)cc2)N2CCOCC2)cc1 ZINC000022686639 523257218 /nfs/dbraw/zinc/25/72/18/523257218.db2.gz JNNIRNAVYMTGMK-NRFANRHFSA-N 0 0 483.594 2.441 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1S[C@H](C)C(=O)NCc1ccco1 ZINC000008965565 523269457 /nfs/dbraw/zinc/26/94/57/523269457.db2.gz UTGSKFOIFPXOSJ-OAHLLOKOSA-N 0 0 478.596 2.467 50 0 JEAARN COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 ZINC000014994815 523278573 /nfs/dbraw/zinc/27/85/73/523278573.db2.gz XHRXUBJHFKMXTH-AJTFRIOCSA-N 0 0 477.561 2.215 50 0 JEAARN COc1ccc(-c2noc(CN3CCN(C(=O)c4cccc(S(=O)(=O)NC5CC5)c4)CC3)n2)cc1 ZINC000040037673 523288846 /nfs/dbraw/zinc/28/88/46/523288846.db2.gz QYDWDVDZEOLTHG-UHFFFAOYSA-N 0 0 497.577 2.144 50 0 JEAARN COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1OC ZINC000038486757 523298794 /nfs/dbraw/zinc/29/87/94/523298794.db2.gz DHBWDHXDJXWOCM-UHFFFAOYSA-N 0 0 463.429 2.291 50 0 JEAARN COCCCNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1cc(OC)ccc1OC ZINC000040400271 523351773 /nfs/dbraw/zinc/35/17/73/523351773.db2.gz FLMPWAAGDAAEDZ-WOJBJXKFSA-N 0 0 470.522 2.441 50 0 JEAARN COCCCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036088133 523371436 /nfs/dbraw/zinc/37/14/36/523371436.db2.gz ZISBQAXWZBSRRV-UHFFFAOYSA-N 0 0 480.418 2.367 50 0 JEAARN COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000033534531 523379401 /nfs/dbraw/zinc/37/94/01/523379401.db2.gz XEBFXFGEIPATGS-AUUUKSDWSA-N 0 0 478.954 2.431 50 0 JEAARN COC(=O)Cn1c(S[C@H](C)C(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O ZINC000018592702 523390825 /nfs/dbraw/zinc/39/08/25/523390825.db2.gz JBHBMAQZZVLQOU-CQSZACIVSA-N 0 0 454.508 2.076 50 0 JEAARN COC(=O)NCCc1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000012418178 523453584 /nfs/dbraw/zinc/45/35/84/523453584.db2.gz UFPOEMRMFCXVFH-UHFFFAOYSA-N 0 0 463.512 2.288 50 0 JEAARN CN(Cc1cnn(C)c1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000014975533 523510913 /nfs/dbraw/zinc/51/09/13/523510913.db2.gz FMYOJMNKJYHENT-SANMLTNESA-N 0 0 474.517 2.394 50 0 JEAARN COCCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccccc3C)ccc21 ZINC000033262991 523528385 /nfs/dbraw/zinc/52/83/85/523528385.db2.gz MRXRXFCXMPYZQT-QFIPXVFZSA-N 0 0 471.583 2.246 50 0 JEAARN COCCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccccc3F)ccc21 ZINC000033262989 523529437 /nfs/dbraw/zinc/52/94/37/523529437.db2.gz QLIPYUANNSZQQD-NRFANRHFSA-N 0 0 475.546 2.076 50 0 JEAARN COCCN(C(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)[C@@H](C)COC ZINC000040157006 523532362 /nfs/dbraw/zinc/53/23/62/523532362.db2.gz RHLROQQFOHUFID-HNNXBMFYSA-N 0 0 482.521 2.496 50 0 JEAARN COc1ccc(C(=O)/N=c2\sn(-c3ccc(C(N)=O)cc3)nc2C(=O)N2CCCCC2)cc1 ZINC000008770636 523549775 /nfs/dbraw/zinc/54/97/75/523549775.db2.gz RWQMTUGNEUQQSD-LVWGJNHUSA-N 0 0 465.535 2.409 50 0 JEAARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 ZINC000014230535 523563459 /nfs/dbraw/zinc/56/34/59/523563459.db2.gz NIOLQTZWCJGKMY-UHFFFAOYSA-N 0 0 463.523 2.055 50 0 JEAARN CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)c1 ZINC000064957562 523564157 /nfs/dbraw/zinc/56/41/57/523564157.db2.gz WTAAKZLHEZPMRB-UHFFFAOYSA-N 0 0 455.378 2.383 50 0 JEAARN CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)c1 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ZCIINTIEPZYKOH-QHCPKHFHSA-N 0 0 489.620 2.500 50 0 JEAARN Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(=O)Nc1ccccc1 ZINC000022743035 527689156 /nfs/dbraw/zinc/68/91/56/527689156.db2.gz LJEIJQGNUQHADF-PMPPXWJCSA-N 0 0 485.569 2.367 50 0 JEAARN Cc1nn(CC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC(C)C)C1 ZINC000033086226 527701596 /nfs/dbraw/zinc/70/15/96/527701596.db2.gz DQKCHELPVHCOQY-HXUWFJFHSA-N 0 0 487.626 2.015 50 0 JEAARN CNS(=O)(=O)c1cc(/C=C\C(=O)OCC(=O)Nc2ccccc2OC(F)F)ccc1OC ZINC000096499389 536311686 /nfs/dbraw/zinc/31/16/86/536311686.db2.gz ADSYIGMFZNHKOV-NTMALXAHSA-N 0 0 470.450 2.400 50 0 JEAARN COc1ccc(/C=C\C(=O)N[C@@H](C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C(C)C)cc1 ZINC000096504038 536605864 /nfs/dbraw/zinc/60/58/64/536605864.db2.gz JZVQKYSISKWYMU-LZCXRCMXSA-N 0 0 468.506 2.438 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000631352 553718074 /nfs/dbraw/zinc/71/80/74/553718074.db2.gz XZVJJXIXNBATLA-AFHVAHMMSA-N 0 0 480.542 2.434 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000631580 553718273 /nfs/dbraw/zinc/71/82/73/553718273.db2.gz SHMSBGCBKVEKBH-VLOXRPPESA-N 0 0 478.526 2.342 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000635600 553720692 /nfs/dbraw/zinc/72/06/92/553720692.db2.gz APAXQXRITYGBNS-VLOXRPPESA-N 0 0 480.542 2.434 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000635739 553720962 /nfs/dbraw/zinc/72/09/62/553720962.db2.gz ONHQTFXDBNSKIM-WLJFKGHSSA-N 0 0 478.526 2.342 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000650131 553731344 /nfs/dbraw/zinc/73/13/44/553731344.db2.gz IHRKQIQWLGOLBH-SRKIZSPNSA-N 0 0 466.563 2.332 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000000654876 553735337 /nfs/dbraw/zinc/73/53/37/553735337.db2.gz GYCDNPNQITUCBI-NHFXJNLRSA-N 0 0 459.527 2.429 50 0 JEAARN Cc1cc2nc(-c3cccc(NC(=O)Cn4cnc5c4n(C)c(=O)n(C)c5=O)c3)oc2cc1C ZINC000000679452 553752503 /nfs/dbraw/zinc/75/25/03/553752503.db2.gz UZCBBQQZHCKQCO-UHFFFAOYSA-N 0 0 458.478 2.497 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000000714472 553767697 /nfs/dbraw/zinc/76/76/97/553767697.db2.gz ZETMNFXFRLVPGZ-RZXXJPOTSA-N 0 0 464.499 2.233 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000000831320 553790499 /nfs/dbraw/zinc/79/04/99/553790499.db2.gz SZVRJVMWXNYGDJ-FNGUVFISSA-N 0 0 450.516 2.425 50 0 JEAARN O=C1c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(CCO)C5=O)c3)cc2C(=O)N1CCO ZINC000000865538 553804338 /nfs/dbraw/zinc/80/43/38/553804338.db2.gz YOCFCLLRCGSJIU-UHFFFAOYSA-N 0 0 488.452 2.448 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C ZINC000000911374 553841587 /nfs/dbraw/zinc/84/15/87/553841587.db2.gz IHTIAVMXLQAPNF-UHFFFAOYSA-N 0 0 468.597 2.406 50 0 JEAARN CCOC(=O)N1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 ZINC000000912600 553841887 /nfs/dbraw/zinc/84/18/87/553841887.db2.gz GHAQKAGQRQNHDK-UHFFFAOYSA-N 0 0 471.885 2.426 50 0 JEAARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2N1 ZINC000000959876 553886105 /nfs/dbraw/zinc/88/61/05/553886105.db2.gz JDCHHJCGFKXOBN-FQEVSTJZSA-N 0 0 461.474 2.388 50 0 JEAARN C[C@@H]1OC(C)(C)O[C@H]1[C@H]1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1 ZINC000001008982 553899524 /nfs/dbraw/zinc/89/95/24/553899524.db2.gz FJTPXNZVTDBLEX-JGGQBBKZSA-N 0 0 470.530 2.130 50 0 JEAARN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(N)=O ZINC000002110979 554049745 /nfs/dbraw/zinc/04/97/45/554049745.db2.gz PRVSJADGLVWAGU-RQZCQDPDSA-N 0 0 459.455 2.373 50 0 JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])[NH2+][C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000002130891 554060278 /nfs/dbraw/zinc/06/02/78/554060278.db2.gz WJKVOLAHPVLOCG-VLMJQKPGSA-N 0 0 477.517 2.097 50 0 biogenic JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])[NH2+][C@@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132248 554060570 /nfs/dbraw/zinc/06/05/70/554060570.db2.gz XCSBOTNCFSCJRX-NRGSMNHXSA-N 0 0 497.935 2.442 50 0 biogenic JEAARN CCOCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000002140361 554063785 /nfs/dbraw/zinc/06/37/85/554063785.db2.gz SHCGJMAVERTZEP-UHFFFAOYSA-N 0 0 452.504 2.335 50 0 JEAARN COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12c1cc(Br)ccc1NC2=O ZINC000002237022 554108147 /nfs/dbraw/zinc/10/81/47/554108147.db2.gz SLRSPWLKYRNGSB-OAQYLSRUSA-N 0 0 495.326 2.255 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1cccs1 ZINC000002286094 554132892 /nfs/dbraw/zinc/13/28/92/554132892.db2.gz NTWZTKDGACZJBF-LYHOESIGSA-N 0 0 465.556 2.206 50 0 JEAARN CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc21 ZINC000002315050 554145027 /nfs/dbraw/zinc/14/50/27/554145027.db2.gz KREYQEYDWMIWQD-HOCLYGCPSA-N 0 0 498.561 2.060 50 0 JEAARN Cc1cc2c(c(C)c1)NC(=O)/C2=c1\sc2n(c1=O)CN(c1cccc(Br)c1)CN=2 ZINC000002348067 554159974 /nfs/dbraw/zinc/15/99/74/554159974.db2.gz RVOAWJXKUMBGJR-VLGSPTGOSA-N 0 0 469.364 2.495 50 0 JEAARN CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O ZINC000002368859 554169110 /nfs/dbraw/zinc/16/91/10/554169110.db2.gz ACCIQHQGNKTRHF-UHFFFAOYSA-N 0 0 452.583 2.473 50 0 JEAARN Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 ZINC000002391326 554179620 /nfs/dbraw/zinc/17/96/20/554179620.db2.gz SQSVLPRIDHRKMM-QFIPXVFZSA-N 0 0 472.423 2.227 50 0 JEAARN CCOc1ccc(N2C[C@H](O)Cn3c4c(nc32)n(C)c(=O)n(CCCc2ccccc2)c4=O)cc1 ZINC000002393372 554180463 /nfs/dbraw/zinc/18/04/63/554180463.db2.gz ULFBZDZLOQWAJK-FQEVSTJZSA-N 0 0 475.549 2.441 50 0 JEAARN COc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O ZINC000002394178 554181104 /nfs/dbraw/zinc/18/11/04/554181104.db2.gz MBTAITSBSGZWIL-OCKHKDLRSA-N 0 0 483.502 2.325 50 0 JEAARN Cc1sc2ncn(CC(=O)N3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCCCC1 ZINC000002457579 554222519 /nfs/dbraw/zinc/22/25/19/554222519.db2.gz DIZKJKGCURVYSB-UHFFFAOYSA-N 0 0 452.602 2.344 50 0 JEAARN O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccc2c(c1)OCO2 ZINC000002461732 554223259 /nfs/dbraw/zinc/22/32/59/554223259.db2.gz YQLLFGXOLVJOLD-UHFFFAOYSA-N 0 0 460.284 2.278 50 0 JEAARN COc1cc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2N)cc(OC)c1OC ZINC000002522423 554232290 /nfs/dbraw/zinc/23/22/90/554232290.db2.gz ZYGNEEWAYQASEP-UHFFFAOYSA-N 0 0 472.527 2.374 50 0 JEAARN O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000002593735 554239366 /nfs/dbraw/zinc/23/93/66/554239366.db2.gz OXHFXOHUMNCPEZ-UHFFFAOYSA-N 0 0 456.454 2.492 50 0 JEAARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000002625224 554249084 /nfs/dbraw/zinc/24/90/84/554249084.db2.gz UNCLEWOAFZSPIQ-JOCHJYFZSA-N 0 0 458.540 2.037 50 0 JEAARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)CCC2 ZINC000002643351 554261837 /nfs/dbraw/zinc/26/18/37/554261837.db2.gz WZYKCNLDWHIWJS-UHFFFAOYSA-N 0 0 462.499 2.131 50 0 JEAARN O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000002659112 554273139 /nfs/dbraw/zinc/27/31/39/554273139.db2.gz SADGJOGIQCAYPA-SFHVURJKSA-N 0 0 451.907 2.118 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccccc1OC ZINC000002677438 554280533 /nfs/dbraw/zinc/28/05/33/554280533.db2.gz NSWSOOHDPSSCSR-SADKCHQCSA-N 0 0 489.553 2.154 50 0 JEAARN COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 ZINC000002723448 554309248 /nfs/dbraw/zinc/30/92/48/554309248.db2.gz YIMXQAKODKGQAM-UHFFFAOYSA-N 0 0 478.502 2.412 50 0 JEAARN Cn1ncc(Br)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000002803119 554354638 /nfs/dbraw/zinc/35/46/38/554354638.db2.gz GUFKTYUIJOIOGY-GFCCVEGCSA-N 0 0 459.341 2.039 50 0 JEAARN CS(=O)(=O)N1CCC(C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)CC1 ZINC000002804547 554355180 /nfs/dbraw/zinc/35/51/80/554355180.db2.gz SABLHDCWCRTNAH-UHFFFAOYSA-N 0 0 457.350 2.292 50 0 JEAARN COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1 ZINC000002851137 554379313 /nfs/dbraw/zinc/37/93/13/554379313.db2.gz YGKIJKOGSNHVNA-UHFFFAOYSA-N 0 0 457.487 2.402 50 0 JEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnnn1-c1ccccc1OC ZINC000002861360 554387963 /nfs/dbraw/zinc/38/79/63/554387963.db2.gz XAXLVDNRBJYRDH-UHFFFAOYSA-N 0 0 459.484 2.206 50 0 JEAARN COc1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC ZINC000002863455 554389826 /nfs/dbraw/zinc/38/98/26/554389826.db2.gz CEPYVSZVLDSRRK-HXUWFJFHSA-N 0 0 451.401 2.487 50 0 biogenic JEAARN O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccc(Cl)cc1 ZINC000002863685 554390324 /nfs/dbraw/zinc/39/03/24/554390324.db2.gz UVYGBEMHXMDIOW-HXUWFJFHSA-N 0 0 478.814 2.378 50 0 JEAARN O=C(c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O)N1CCN(c2ccccn2)CC1 ZINC000004791618 554479785 /nfs/dbraw/zinc/47/97/85/554479785.db2.gz IMJQIIJKKNMUTG-UHFFFAOYSA-N 0 0 455.518 2.290 50 0 JEAARN COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)CCC4)c(OC)c1 ZINC000004793155 554480040 /nfs/dbraw/zinc/48/00/40/554480040.db2.gz GYPNYRQHOJHCKQ-UHFFFAOYSA-N 0 0 481.534 2.390 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000006237872 554520407 /nfs/dbraw/zinc/52/04/07/554520407.db2.gz NJFBJDOKTWCYOL-OXRZLYTFSA-N 0 0 454.529 2.395 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000006237818 554520419 /nfs/dbraw/zinc/52/04/19/554520419.db2.gz XZVJJXIXNBATLA-PZDOZLBDSA-N 0 0 480.542 2.434 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006545337 554549434 /nfs/dbraw/zinc/54/94/34/554549434.db2.gz ULSQRRHCMBDWQT-JAORQVBISA-N 0 0 465.531 2.211 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCC(C)CC1 ZINC000006577816 554553412 /nfs/dbraw/zinc/55/34/12/554553412.db2.gz DLJVHIZTRQZMQR-ZBCRRDGASA-N 0 0 455.602 2.226 50 0 JEAARN O=C(NCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000008440390 554591184 /nfs/dbraw/zinc/59/11/84/554591184.db2.gz FICJUOZQQSTECC-HSZRJFAPSA-N 0 0 499.614 2.067 50 0 JEAARN COCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 ZINC000008583214 554601095 /nfs/dbraw/zinc/60/10/95/554601095.db2.gz RAGUPVYDYSGHRQ-SFHVURJKSA-N 0 0 469.922 2.203 50 0 JEAARN C[C@@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000008748592 554651238 /nfs/dbraw/zinc/65/12/38/554651238.db2.gz BAHMXYDBKSUGDR-SNVBAGLBSA-N 0 0 475.857 2.309 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)[C@H]2C=C([O-])NC(N3CCN(c4ccc(F)cc4)CC3)=[NH+]2)cc1 ZINC000008758283 554659971 /nfs/dbraw/zinc/65/99/71/554659971.db2.gz YASFJSIUPIGKRJ-HXUWFJFHSA-N 0 0 467.501 2.008 50 0 JEAARN COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1 ZINC000008764761 554665318 /nfs/dbraw/zinc/66/53/18/554665318.db2.gz GLGDSYXVVNBOGI-LOCCHRAXSA-N 0 0 450.447 2.358 50 0 biogenic JEAARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790211 554683294 /nfs/dbraw/zinc/68/32/94/554683294.db2.gz PFCVEHICCXMSED-WKVINZIJSA-N 0 0 481.936 2.476 50 0 biogenic JEAARN O=C([O-])CC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000008790782 554684011 /nfs/dbraw/zinc/68/40/11/554684011.db2.gz XBLIIVRKXYZZPP-SYSFZUQMSA-N 0 0 467.909 2.168 50 0 biogenic JEAARN CCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2c1=O ZINC000008806378 554687512 /nfs/dbraw/zinc/68/75/12/554687512.db2.gz IKTYDSUWKIJTJW-UHFFFAOYSA-N 0 0 452.858 2.446 50 0 JEAARN CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 ZINC000008824584 554711699 /nfs/dbraw/zinc/71/16/99/554711699.db2.gz PORFJJSNBWRJCD-UHFFFAOYSA-N 0 0 488.562 2.124 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1 ZINC000008824899 554712353 /nfs/dbraw/zinc/71/23/53/554712353.db2.gz JRKUGZFOPRGBPA-UHFFFAOYSA-N 0 0 486.550 2.068 50 0 JEAARN CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC ZINC000008825637 554714060 /nfs/dbraw/zinc/71/40/60/554714060.db2.gz FYFOWPJGSFELMR-UHFFFAOYSA-N 0 0 484.958 2.301 50 0 JEAARN CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C1=O ZINC000008849079 554746623 /nfs/dbraw/zinc/74/66/23/554746623.db2.gz SJQHIDDLWAVWJZ-NRFANRHFSA-N 0 0 454.512 2.430 50 0 JEAARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC(=O)NC1CCCC1 ZINC000008850881 554747946 /nfs/dbraw/zinc/74/79/46/554747946.db2.gz DSNUFCGCIYJDHS-UHFFFAOYSA-N 0 0 457.936 2.050 50 0 JEAARN C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008861491 554758682 /nfs/dbraw/zinc/75/86/82/554758682.db2.gz YRMXPOBSUZEOCO-VWLOTQADSA-N 0 0 496.589 2.366 50 0 JEAARN C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 ZINC000008868126 554761789 /nfs/dbraw/zinc/76/17/89/554761789.db2.gz YVNKXHXFILVMOT-LBPRGKRZSA-N 0 0 472.976 2.349 50 0 JEAARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 ZINC000008868123 554761799 /nfs/dbraw/zinc/76/17/99/554761799.db2.gz YVNKXHXFILVMOT-GFCCVEGCSA-N 0 0 472.976 2.349 50 0 JEAARN CCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O ZINC000008881421 554776481 /nfs/dbraw/zinc/77/64/81/554776481.db2.gz MBPMLSIJMVFYHS-UHFFFAOYSA-N 0 0 454.552 2.343 50 0 JEAARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008891770 554780135 /nfs/dbraw/zinc/78/01/35/554780135.db2.gz QFXPKFAORWIVDZ-QHCPKHFHSA-N 0 0 488.541 2.406 50 0 JEAARN CC(=O)NCCCC(=O)NN1C(=S)N(Cc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C)c1 ZINC000008892132 554780370 /nfs/dbraw/zinc/78/03/70/554780370.db2.gz FXYBTPZVADDLGO-NRFANRHFSA-N 0 0 495.605 2.269 50 0 JEAARN Nc1c(C(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c(=O)[nH]c(=O)n1C1CC1 ZINC000008893416 554782238 /nfs/dbraw/zinc/78/22/38/554782238.db2.gz VDVOMTOHKMCNIA-UHFFFAOYSA-N 0 0 487.973 2.263 50 0 JEAARN CCc1nnc(NC(=O)CSc2nc(-c3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)s1 ZINC000008896024 554785404 /nfs/dbraw/zinc/78/54/04/554785404.db2.gz DKAAZKAMEDCNPK-UHFFFAOYSA-N 0 0 483.579 2.147 50 0 JEAARN O=C(CSc1ncnc2c1cnn2-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008898363 554788897 /nfs/dbraw/zinc/78/88/97/554788897.db2.gz VUURYRXENYJWQM-UHFFFAOYSA-N 0 0 451.512 2.194 50 0 JEAARN O=C(Nc1ccc2c(c1)CCC2)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008898686 554789436 /nfs/dbraw/zinc/78/94/36/554789436.db2.gz CCQMDUCTRNJNOE-UHFFFAOYSA-N 0 0 453.520 2.290 50 0 JEAARN CC1CCN(C(=O)CSc2nc(-c3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000008902019 554795840 /nfs/dbraw/zinc/79/58/40/554795840.db2.gz OEJXXGDYAAKHAA-UHFFFAOYSA-N 0 0 457.531 2.184 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1 ZINC000008917111 554811912 /nfs/dbraw/zinc/81/19/12/554811912.db2.gz WAAFBNQDABPMAU-UHFFFAOYSA-N 0 0 484.918 2.143 50 0 JEAARN C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C2=O ZINC000008938467 554831007 /nfs/dbraw/zinc/83/10/07/554831007.db2.gz LNECQIZBOTWIBU-BLVKFPJESA-N 0 0 456.952 2.030 50 0 JEAARN COc1ccc(CCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC ZINC000008938875 554831263 /nfs/dbraw/zinc/83/12/63/554831263.db2.gz APVJQQXLQXSOBZ-UHFFFAOYSA-N 0 0 452.504 2.435 50 0 JEAARN CN(CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)Cc1cnn(-c2ccccc2)c1 ZINC000008939220 554831486 /nfs/dbraw/zinc/83/14/86/554831486.db2.gz ZGJGYCLLSSNCIQ-RUZDIDTESA-N 0 0 460.538 2.279 50 0 JEAARN Cn1c(NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C ZINC000008951334 554834266 /nfs/dbraw/zinc/83/42/66/554834266.db2.gz LPKUHPKAOJRUQI-UHFFFAOYSA-N 0 0 453.886 2.476 50 0 biogenic JEAARN CCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc(OC)c3)c3sc(C)nc3c2=O)CC1 ZINC000008955862 554837052 /nfs/dbraw/zinc/83/70/52/554837052.db2.gz AAEXFQKNQJOCCC-UHFFFAOYSA-N 0 0 471.539 2.138 50 0 JEAARN COc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc(CC(=O)N2CCOCC2)s1 ZINC000008965702 554840623 /nfs/dbraw/zinc/84/06/23/554840623.db2.gz VIJRWNUZDAVWBI-UHFFFAOYSA-N 0 0 473.580 2.417 50 0 JEAARN CCN(C(=O)CSc1nnc(-c2ccoc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008966125 554841904 /nfs/dbraw/zinc/84/19/04/554841904.db2.gz FVUYUTFMOBLCFW-UHFFFAOYSA-N 0 0 495.565 2.009 50 0 JEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1cc(=O)n2cc(C)ccc2n1 ZINC000009003966 554859962 /nfs/dbraw/zinc/85/99/62/554859962.db2.gz ZHTNWNSFLIODRD-MQDFFIGUSA-N 0 0 476.942 2.277 50 0 JEAARN O=C(Cn1c(=O)oc2cc(Br)ccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009042026 554869200 /nfs/dbraw/zinc/86/92/00/554869200.db2.gz SXRQJGPREQABGH-UHFFFAOYSA-N 0 0 496.339 2.017 50 0 JEAARN CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000009095579 554893233 /nfs/dbraw/zinc/89/32/33/554893233.db2.gz AVVLHVBKYXTXOD-UHFFFAOYSA-N 0 0 463.556 2.475 50 0 JEAARN Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009095821 554893973 /nfs/dbraw/zinc/89/39/73/554893973.db2.gz UWYQGGBRMYQXBQ-UHFFFAOYSA-N 0 0 467.960 2.426 50 0 JEAARN C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000009112545 554899899 /nfs/dbraw/zinc/89/98/99/554899899.db2.gz QFSXSRXJMYGXCQ-KSFYIVLOSA-N 0 0 493.557 2.026 50 0 JEAARN O=S(=O)(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009114394 554901264 /nfs/dbraw/zinc/90/12/64/554901264.db2.gz GKAGYKTVQJDZDW-UHFFFAOYSA-N 0 0 488.971 2.323 50 0 JEAARN O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)Nc1ccccc1 ZINC000009116654 554904812 /nfs/dbraw/zinc/90/48/12/554904812.db2.gz DTZHHKMEDDZQKU-UHFFFAOYSA-N 0 0 468.564 2.376 50 0 JEAARN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)c1 ZINC000009116840 554905223 /nfs/dbraw/zinc/90/52/23/554905223.db2.gz PXHBWBILFZITPU-UHFFFAOYSA-N 0 0 473.551 2.480 50 0 JEAARN COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5nccs5)n4n3)CC2)c1 ZINC000009118798 554908886 /nfs/dbraw/zinc/90/88/86/554908886.db2.gz MZAKUFFFFKKHHR-UHFFFAOYSA-N 0 0 464.555 2.487 50 0 JEAARN COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCc5cccnc5)n4n3)CC2)c1 ZINC000009118742 554908892 /nfs/dbraw/zinc/90/88/92/554908892.db2.gz NPOZCFMSSYODCW-UHFFFAOYSA-N 0 0 472.553 2.104 50 0 JEAARN COC(=O)c1cn(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc12 ZINC000009119525 554910633 /nfs/dbraw/zinc/91/06/33/554910633.db2.gz HRQNUSQDKNWQEE-UHFFFAOYSA-N 0 0 471.535 2.396 50 0 JEAARN COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000009120731 554914188 /nfs/dbraw/zinc/91/41/88/554914188.db2.gz PHWPGWZTMKFDIO-UHFFFAOYSA-N 0 0 497.986 2.372 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)NC(=O)N[C@H]1C ZINC000009125736 554918421 /nfs/dbraw/zinc/91/84/21/554918421.db2.gz RHLZLKYXJZTJHU-HNNXBMFYSA-N 0 0 499.545 2.113 50 0 JEAARN CC(=O)c1ccc(N2CCN(CC(=O)N([C@H]3CCS(=O)(=O)C3)C3CCCCC3)CC2)cc1 ZINC000009125989 554919122 /nfs/dbraw/zinc/91/91/22/554919122.db2.gz WGQSDNLAQVSKLW-QHCPKHFHSA-N 0 0 461.628 2.360 50 0 JEAARN CC(C)CN(C(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000009125996 554919126 /nfs/dbraw/zinc/91/91/26/554919126.db2.gz JUXUCZBJXNXSSB-KRWDZBQOSA-N 0 0 490.004 2.466 50 0 JEAARN O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009126038 554919307 /nfs/dbraw/zinc/91/93/07/554919307.db2.gz SYIDVCUPTGWRMX-UHFFFAOYSA-N 0 0 494.602 2.441 50 0 JEAARN CC(=O)c1ccc(N2CCN(CC(=O)N([C@@H]3CCS(=O)(=O)C3)C3CCCCC3)CC2)cc1 ZINC000009126967 554921680 /nfs/dbraw/zinc/92/16/80/554921680.db2.gz WGQSDNLAQVSKLW-HSZRJFAPSA-N 0 0 461.628 2.360 50 0 JEAARN CC(C)CN1C(=O)NC(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009129361 554927367 /nfs/dbraw/zinc/92/73/67/554927367.db2.gz FIEFXDQBBCDLOV-IBVKSMDESA-N 0 0 471.517 2.075 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 ZINC000009129427 554927563 /nfs/dbraw/zinc/92/75/63/554927563.db2.gz ULUVSYWQSYEVNZ-UHFFFAOYSA-N 0 0 477.539 2.246 50 0 JEAARN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000009153550 554943238 /nfs/dbraw/zinc/94/32/38/554943238.db2.gz 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CLEKGCPROGUJSL-INIZCTEOSA-N 0 0 460.556 2.165 50 0 JEAARN CC[C@@H](C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 ZINC000021976347 555858847 /nfs/dbraw/zinc/85/88/47/555858847.db2.gz BKKLNSNNTIMNDY-LJQANCHMSA-N 0 0 464.522 2.257 50 0 JEAARN C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1C)N1C(=O)COc2ccccc21 ZINC000015019118 555860173 /nfs/dbraw/zinc/86/01/73/555860173.db2.gz GXDSGUIRDBXNMK-GFCCVEGCSA-N 0 0 479.522 2.202 50 0 JEAARN COC(=O)CNC(=O)c1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 ZINC000022020541 555862772 /nfs/dbraw/zinc/86/27/72/555862772.db2.gz GLAGPKSQVLYZBR-UHFFFAOYSA-N 0 0 456.476 2.409 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1C(N)=O ZINC000022023688 555863437 /nfs/dbraw/zinc/86/34/37/555863437.db2.gz IFEUMDUWEBSULF-UHFFFAOYSA-N 0 0 493.998 2.048 50 0 JEAARN O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022024160 555863451 /nfs/dbraw/zinc/86/34/51/555863451.db2.gz PXSBYFNOBXWKBJ-UHFFFAOYSA-N 0 0 498.586 2.281 50 0 JEAARN Cc1ccc(NC(=O)[C@H](C)N(C)CCOc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000015046940 555866052 /nfs/dbraw/zinc/86/60/52/555866052.db2.gz SYYCCQCEXVSLLX-SFHVURJKSA-N 0 0 479.574 2.493 50 0 JEAARN CCn1c2ccc(C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)cc2[nH]c(=O)c1=O ZINC000022064536 555868679 /nfs/dbraw/zinc/86/86/79/555868679.db2.gz WTIXIVANMYMGCE-UHFFFAOYSA-N 0 0 485.547 2.457 50 0 JEAARN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3cccc(C)n3)C2)nn1 ZINC000015068895 555868794 /nfs/dbraw/zinc/86/87/94/555868794.db2.gz FHLKMXZJBWHHPQ-UNMCSNQZSA-N 0 0 466.517 2.082 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022069614 555869662 /nfs/dbraw/zinc/86/96/62/555869662.db2.gz BKPUOEWBPXZFPP-QHCPKHFHSA-N 0 0 486.594 2.362 50 0 JEAARN C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000011964130 555870948 /nfs/dbraw/zinc/87/09/48/555870948.db2.gz KVMAPWNZJBUBQR-SFHVURJKSA-N 0 0 467.551 2.394 50 0 JEAARN COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)cc1 ZINC000011964148 555871089 /nfs/dbraw/zinc/87/10/89/555871089.db2.gz UXIUIXMVHHJZKS-UHFFFAOYSA-N 0 0 483.550 2.014 50 0 JEAARN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1=O ZINC000022087279 555872576 /nfs/dbraw/zinc/87/25/76/555872576.db2.gz NHABPEDLUFKJCG-QFIPXVFZSA-N 0 0 484.559 2.339 50 0 JEAARN Cc1nn(CC(=O)NCCNC(=O)c2nc(-c3cccc(C)c3)no2)c(C)c1Br ZINC000015082005 555872924 /nfs/dbraw/zinc/87/29/24/555872924.db2.gz ZEOKOMASFOIUFE-UHFFFAOYSA-N 0 0 461.320 2.167 50 0 JEAARN CCCNC(=O)CSc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1 ZINC000022094148 555873722 /nfs/dbraw/zinc/87/37/22/555873722.db2.gz VZZSKMNGHDXRSR-GFCCVEGCSA-N 0 0 454.599 2.205 50 0 JEAARN Cc1cc(C)n(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNS(C)(=O)=O)C3)cc2)n1 ZINC000011972025 555874258 /nfs/dbraw/zinc/87/42/58/555874258.db2.gz IROKAVQJMCFHHS-UHFFFAOYSA-N 0 0 453.568 2.440 50 0 JEAARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1C ZINC000015144204 555880665 /nfs/dbraw/zinc/88/06/65/555880665.db2.gz VSOUJYBHWQWVDI-SFHVURJKSA-N 0 0 485.610 2.423 50 0 JEAARN Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000011998035 555880688 /nfs/dbraw/zinc/88/06/88/555880688.db2.gz GPXPVPAZVZTABA-FUHWJXTLSA-N 0 0 481.596 2.016 50 0 JEAARN CC1CCN([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c2ccco2)CC1 ZINC000011998436 555881016 /nfs/dbraw/zinc/88/10/16/555881016.db2.gz CLRDCSBKDYRLNJ-IBGZPJMESA-N 0 0 481.596 2.098 50 0 JEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)N1CCC(C)CC1 ZINC000011998464 555881027 /nfs/dbraw/zinc/88/10/27/555881027.db2.gz XEQLDHJNJOPXOD-LJQANCHMSA-N 0 0 495.623 2.406 50 0 JEAARN O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000011999147 555881751 /nfs/dbraw/zinc/88/17/51/555881751.db2.gz WKBQEPPOMHMYAM-UHFFFAOYSA-N 0 0 455.536 2.259 50 0 JEAARN CCOC(=O)CN(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012000185 555882192 /nfs/dbraw/zinc/88/21/92/555882192.db2.gz BEDZGJBRVBZNNJ-RUZDIDTESA-N 0 0 466.490 2.024 50 0 JEAARN COc1ccc(OC)c(CCNC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)c1 ZINC000012003352 555882723 /nfs/dbraw/zinc/88/27/23/555882723.db2.gz DVYOJTFDCSWPNX-UHFFFAOYSA-N 0 0 452.916 2.396 50 0 JEAARN COc1ccc(CCNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1OC ZINC000012004726 555883507 /nfs/dbraw/zinc/88/35/07/555883507.db2.gz HYMOBVYGHCQASQ-UHFFFAOYSA-N 0 0 484.596 2.163 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncn3Cc3ccco3)CC2)cc1C ZINC000022193890 555883771 /nfs/dbraw/zinc/88/37/71/555883771.db2.gz OUNCFYCYVJBBCX-UHFFFAOYSA-N 0 0 475.596 2.161 50 0 JEAARN COc1ccc(OC)c(CCNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c1 ZINC000012016150 555884618 /nfs/dbraw/zinc/88/46/18/555884618.db2.gz HIGXWCUBKJNCFC-UHFFFAOYSA-N 0 0 484.596 2.163 50 0 JEAARN CCn1c(=O)c(C(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c(N)n(Cc2ccccc2)c1=O ZINC000022220541 555885646 /nfs/dbraw/zinc/88/56/46/555885646.db2.gz GHDYEKPLZFOHQK-UHFFFAOYSA-N 0 0 491.577 2.228 50 0 JEAARN C[C@@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000015222994 555885803 /nfs/dbraw/zinc/88/58/03/555885803.db2.gz PKEBLZDGOOMBJF-CYBMUJFWSA-N 0 0 457.464 2.363 50 0 JEAARN O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2n[nH]cc2C1 ZINC000012026852 555886012 /nfs/dbraw/zinc/88/60/12/555886012.db2.gz PRYQPLYGGVFLJZ-SANMLTNESA-N 0 0 472.501 2.310 50 0 JEAARN CCOC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012029984 555886538 /nfs/dbraw/zinc/88/65/38/555886538.db2.gz HJXYKMOOKYUCAA-MRXNPFEDSA-N 0 0 451.522 2.076 50 0 JEAARN O=C(Nc1ccc(F)c(F)c1F)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F ZINC000012031530 555887114 /nfs/dbraw/zinc/88/71/14/555887114.db2.gz JBHZPRZETBUHKE-JTQLQIEISA-N 0 0 451.419 2.456 50 0 JEAARN CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O ZINC000012037507 555890745 /nfs/dbraw/zinc/89/07/45/555890745.db2.gz OHPKZAMYCZKEQW-UHFFFAOYSA-N 0 0 472.545 2.330 50 0 JEAARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C1 ZINC000015270503 555891323 /nfs/dbraw/zinc/89/13/23/555891323.db2.gz QYYSIVXJLRSUIB-GASCZTMLSA-N 0 0 451.570 2.253 50 0 JEAARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)Cc1ccccc1C ZINC000022239895 555895169 /nfs/dbraw/zinc/89/51/69/555895169.db2.gz PFLJBYYYPQZFMK-UHFFFAOYSA-N 0 0 472.538 2.390 50 0 JEAARN COc1ccc(F)cc1COC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C ZINC000012046333 555895315 /nfs/dbraw/zinc/89/53/15/555895315.db2.gz LWGPXEBAISZTHI-UHFFFAOYSA-N 0 0 491.541 2.418 50 0 JEAARN Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C ZINC000022247111 555897241 /nfs/dbraw/zinc/89/72/41/555897241.db2.gz ABWKCGCMBHFJMV-UHFFFAOYSA-N 0 0 469.567 2.129 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)Cc1cccc(F)c1)CC2 ZINC000012053606 555897309 /nfs/dbraw/zinc/89/73/09/555897309.db2.gz ICLPLHXLEJHBAC-UHFFFAOYSA-N 0 0 484.553 2.352 50 0 JEAARN COc1cc2c(cc1OC)CN(C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)CC2 ZINC000015336472 555899349 /nfs/dbraw/zinc/89/93/49/555899349.db2.gz GPQOJFJQGHCNKG-QHCPKHFHSA-N 0 0 490.578 2.135 50 0 JEAARN O=C(NCCn1ncc2c1ncn(Cc1cccc(Cl)c1)c2=O)c1ccc2c(c1)OCO2 ZINC000012071405 555901365 /nfs/dbraw/zinc/90/13/65/555901365.db2.gz SZBXGLSDXCOWGL-UHFFFAOYSA-N 0 0 451.870 2.453 50 0 JEAARN O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc(Cl)cc1 ZINC000012080711 555903810 /nfs/dbraw/zinc/90/38/10/555903810.db2.gz CVFOFJPSGJESOU-FQEVSTJZSA-N 0 0 454.914 2.095 50 0 JEAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccccn4)cc1)N(C)CC3)OCO2 ZINC000015414754 555906078 /nfs/dbraw/zinc/90/60/78/555906078.db2.gz AOJOWFUPVUDBIW-QFIPXVFZSA-N 0 0 499.531 2.302 50 0 biogenic JEAARN COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)CC(C)(C)C)CC2 ZINC000012098926 555906095 /nfs/dbraw/zinc/90/60/95/555906095.db2.gz XYVJAYZRJBOHJB-UHFFFAOYSA-N 0 0 469.538 2.337 50 0 JEAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccccn4)cc1)N(C)CC3)OCO2 ZINC000015414751 555906181 /nfs/dbraw/zinc/90/61/81/555906181.db2.gz AOJOWFUPVUDBIW-JOCHJYFZSA-N 0 0 499.531 2.302 50 0 biogenic JEAARN CCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1 ZINC000015414940 555906554 /nfs/dbraw/zinc/90/65/54/555906554.db2.gz ZACOVXWMTDCVMI-LJQANCHMSA-N 0 0 450.499 2.117 50 0 biogenic JEAARN CCN(CC)C(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000015415080 555906883 /nfs/dbraw/zinc/90/68/83/555906883.db2.gz VEVHUSBNABIZQP-HXUWFJFHSA-N 0 0 464.526 2.459 50 0 biogenic JEAARN CC(C)CN(C(=O)CN1CCn2cccc2[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000015416971 555907764 /nfs/dbraw/zinc/90/77/64/555907764.db2.gz IMBMYXATPXLPFH-GOSISDBHSA-N 0 0 464.570 2.034 50 0 JEAARN COc1cccc([C@]2(C)NC(=O)N(NC(=O)CNC(=O)Cc3cccc4ccccc43)C2=O)c1 ZINC000015514553 555912311 /nfs/dbraw/zinc/91/23/11/555912311.db2.gz ITRIRPOBXJECHS-VWLOTQADSA-N 0 0 460.490 2.006 50 0 JEAARN 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555920416 /nfs/dbraw/zinc/92/04/16/555920416.db2.gz NMTUWHKVKNMJLM-SFHVURJKSA-N 0 0 470.913 2.348 50 0 JEAARN O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(Cc2ccncc2)CC1 ZINC000022312670 555920572 /nfs/dbraw/zinc/92/05/72/555920572.db2.gz ZXFQXLDZAYMGPZ-QHCPKHFHSA-N 0 0 482.581 2.455 50 0 JEAARN COCCC(=O)Nc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc2nc(-c3ccccc3)n(C)c21 ZINC000012148857 555920688 /nfs/dbraw/zinc/92/06/88/555920688.db2.gz GXVYYMWAWBQUBJ-QGZVFWFLSA-N 0 0 470.551 2.132 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000015659637 555922765 /nfs/dbraw/zinc/92/27/65/555922765.db2.gz DYODPRLLAPABDP-RZXXJPOTSA-N 0 0 465.531 2.211 50 0 JEAARN O=C(NC[C@@H](c1cccs1)N1CCOCC1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000022358417 555925487 /nfs/dbraw/zinc/92/54/87/555925487.db2.gz DFHNBFDTAWVPMD-HKUYNNGSSA-N 0 0 488.635 2.099 50 0 JEAARN COc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(OCC(N)=O)cc3)n2)c1 ZINC000015670504 555926533 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569714550 /nfs/dbraw/zinc/71/45/50/569714550.db2.gz ITVYCEDHGCCFSA-UHFFFAOYSA-N 0 0 460.943 2.405 50 0 JEAARN O=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2[nH]1 ZINC000085713018 569715507 /nfs/dbraw/zinc/71/55/07/569715507.db2.gz MYCXNHISVNECSY-UHFFFAOYSA-N 0 0 455.309 2.269 50 0 JEAARN COc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC ZINC000085942203 569716706 /nfs/dbraw/zinc/71/67/06/569716706.db2.gz DSZZBUXQSALZKL-UHFFFAOYSA-N 0 0 471.510 2.211 50 0 biogenic JEAARN COCCN(CCOC)C(=O)C(C(=O)N(CCOC)CCOC)C12CC3CC(CC(C3)C1)C2 ZINC000089410487 569718385 /nfs/dbraw/zinc/71/83/85/569718385.db2.gz UGJUAYCHKRFPPD-UHFFFAOYSA-N 0 0 468.635 2.062 50 0 JEAARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000089978317 569720719 /nfs/dbraw/zinc/72/07/19/569720719.db2.gz BKUBTSKLIVPQOO-HXUWFJFHSA-N 0 0 475.523 2.159 50 0 JEAARN CCOC(=O)Cc1csc(NC(=O)CN2CC(c3nc(-c4ccccc4OC)no3)C2)n1 ZINC000090567253 569720923 /nfs/dbraw/zinc/72/09/23/569720923.db2.gz 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CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12 ZINC000035908126 569723753 /nfs/dbraw/zinc/72/37/53/569723753.db2.gz NTEWPKZEVIJGTC-IFMALSPDSA-N 0 0 496.574 2.389 50 0 JEAARN COCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000095538687 569726260 /nfs/dbraw/zinc/72/62/60/569726260.db2.gz QPBMOKOSNJITBS-UHFFFAOYSA-N 0 0 462.428 2.146 50 0 JEAARN CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000095811772 569728888 /nfs/dbraw/zinc/72/88/88/569728888.db2.gz PEIBPSGVFWUZMH-UHFFFAOYSA-N 0 0 475.592 2.133 50 0 JEAARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095841932 569728934 /nfs/dbraw/zinc/72/89/34/569728934.db2.gz OYOPGKVQFLCJDN-UHFFFAOYSA-N 0 0 461.565 2.421 50 0 JEAARN Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095841813 569728984 /nfs/dbraw/zinc/72/89/84/569728984.db2.gz ZNSWTOLWMOTAHH-UHFFFAOYSA-N 0 0 475.592 2.099 50 0 JEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c(OC)c1 ZINC000095920429 569729684 /nfs/dbraw/zinc/72/96/84/569729684.db2.gz BYZHKIQRXGPVPH-UHFFFAOYSA-N 0 0 450.561 2.245 50 0 JEAARN CCCC(=O)N1CCN(c2nc(CN3CCN(c4cc(C)ccc4C)CC3)cc(=O)[nH]2)CC1 ZINC000035926707 569729717 /nfs/dbraw/zinc/72/97/17/569729717.db2.gz HNANRRIAVRLFEK-UHFFFAOYSA-N 0 0 452.603 2.158 50 0 JEAARN Cn1ccnc1[C@@](O)(CCNC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(F)(F)F ZINC000095945825 569730991 /nfs/dbraw/zinc/73/09/91/569730991.db2.gz CIVIWGWOIIQUSK-NRFANRHFSA-N 0 0 474.443 2.232 50 0 JEAARN C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000095948066 569731198 /nfs/dbraw/zinc/73/11/98/569731198.db2.gz ZRJKVZWDTUYKGH-IYBDPMFKSA-N 0 0 479.537 2.393 50 0 JEAARN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000096018690 569731861 /nfs/dbraw/zinc/73/18/61/569731861.db2.gz FPQKWWVJTZULJM-CQSZACIVSA-N 0 0 473.574 2.058 50 0 JEAARN Cc1nc2n(c(=O)c1C)[C@H](CC(=O)NCCn1nc(-c3cccs3)n(C3CC3)c1=O)CS2 ZINC000096096659 569732511 /nfs/dbraw/zinc/73/25/11/569732511.db2.gz RSJMQFUKMXMJBR-OAHLLOKOSA-N 0 0 472.596 2.135 50 0 JEAARN COCC(=O)N(C)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000035947858 569734972 /nfs/dbraw/zinc/73/49/72/569734972.db2.gz MVZIXFWWUBVFTQ-LJQANCHMSA-N 0 0 469.494 2.215 50 0 JEAARN O=C(NC[C@@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccco1 ZINC000096210122 569737991 /nfs/dbraw/zinc/73/79/91/569737991.db2.gz AILDVPOFIRWDRF-FXAWDEMLSA-N 0 0 485.512 2.187 50 0 JEAARN CCOC(=O)C1CCN(C(=O)CCN2CC3=C(C2=O)[C@H](c2ccccc2Cl)NC(=O)N3C)CC1 ZINC000035965200 569738294 /nfs/dbraw/zinc/73/82/94/569738294.db2.gz NUOQQBXADZKPPQ-NRFANRHFSA-N 0 0 488.972 2.324 50 0 JEAARN CCN1C2=C(C(=O)N(CCC(=O)N3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967604 569738936 /nfs/dbraw/zinc/73/89/36/569738936.db2.gz SXEPDHXWVXWDJT-IBGZPJMESA-N 0 0 466.460 2.137 50 0 JEAARN CN1C2=C(C(=O)N(CC(=O)NCc3cccnc3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967628 569738944 /nfs/dbraw/zinc/73/89/44/569738944.db2.gz BZVJHMXISWGVJW-IBGZPJMESA-N 0 0 459.428 2.209 50 0 JEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000096221530 569739115 /nfs/dbraw/zinc/73/91/15/569739115.db2.gz ONMGUOYYFZMAIX-IBGZPJMESA-N 0 0 453.495 2.108 50 0 biogenic JEAARN Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](CC(C)C)C(=O)N2CCOCC2)C3)c(C)c1 ZINC000035971288 569739376 /nfs/dbraw/zinc/73/93/76/569739376.db2.gz YWNLEDQBVFZFHK-UGKGYDQZSA-N 0 0 454.571 2.369 50 0 JEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000096222144 569739402 /nfs/dbraw/zinc/73/94/02/569739402.db2.gz UGJPKECSBBDNQH-AYBZRNKSSA-N 0 0 468.941 2.348 50 0 biogenic JEAARN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@H]2CCCO2)CC1 ZINC000096357219 569740260 /nfs/dbraw/zinc/74/02/60/569740260.db2.gz PRNHOSKPOGETMF-HXUWFJFHSA-N 0 0 464.563 2.324 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1cccc(C)c1 ZINC000035987021 569743242 /nfs/dbraw/zinc/74/32/42/569743242.db2.gz SCYFZNOMAKYJFW-QFIPXVFZSA-N 0 0 483.540 2.370 50 0 JEAARN Cc1cccc(C(=O)N2[C@@H](C(=O)NC[C@H]3CCCO3)COC23CCN(C(=O)C(C)(C)C)CC3)c1 ZINC000035987124 569743396 /nfs/dbraw/zinc/74/33/96/569743396.db2.gz NMFJQHSGKPDAIM-NHCUHLMSSA-N 0 0 471.598 2.496 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(OC)cc3)CC2)N1C(=O)c1ccc(C)cc1 ZINC000035987688 569743575 /nfs/dbraw/zinc/74/35/75/569743575.db2.gz SWMRAZMSKLQOOD-QHCPKHFHSA-N 0 0 495.576 2.240 50 0 JEAARN CS(=O)(=O)CC[C@@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)NCc1nc2ccccc2s1 ZINC000096936641 569743859 /nfs/dbraw/zinc/74/38/59/569743859.db2.gz BSBLRMGNMJNGAP-DEQJRXDXSA-N 0 0 493.632 2.306 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccccc3C)CC2)N1C(=O)c1cccc(F)c1 ZINC000035989951 569743933 /nfs/dbraw/zinc/74/39/33/569743933.db2.gz DLLAVFYUSSROSW-JOCHJYFZSA-N 0 0 483.540 2.370 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)CC2)N(C)C(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000035991844 569744690 /nfs/dbraw/zinc/74/46/90/569744690.db2.gz KZHGPLJQDSDGCE-HXUWFJFHSA-N 0 0 460.962 2.408 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(F)cc3)NC(=O)N2CC)CC1 ZINC000035992901 569745197 /nfs/dbraw/zinc/74/51/97/569745197.db2.gz DBTMRQBZAFOJAO-OAQYLSRUSA-N 0 0 475.565 2.466 50 0 JEAARN CCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992927 569745222 /nfs/dbraw/zinc/74/52/22/569745222.db2.gz SKVNVMOLPLASEB-OAQYLSRUSA-N 0 0 457.575 2.327 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)[C@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1 ZINC000036000119 569745492 /nfs/dbraw/zinc/74/54/92/569745492.db2.gz MZUWKXGSLCBCMR-VFNWGFHPSA-N 0 0 458.534 2.282 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2C)C[C@H]1C ZINC000036000186 569745563 /nfs/dbraw/zinc/74/55/63/569745563.db2.gz PDHXIOUPOWAQJQ-QRWLVFNGSA-N 0 0 461.538 2.075 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccsc1 ZINC000036001566 569745985 /nfs/dbraw/zinc/74/59/85/569745985.db2.gz JFOUNOHKDFVIKQ-DNVCBOLYSA-N 0 0 463.604 2.386 50 0 JEAARN COc1ccccc1CCC(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 ZINC000097943475 569746126 /nfs/dbraw/zinc/74/61/26/569746126.db2.gz BVJQUJUZIXNSGD-HSZRJFAPSA-N 0 0 475.549 2.475 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 ZINC000097943509 569746147 /nfs/dbraw/zinc/74/61/47/569746147.db2.gz BKTXSGPZMNVNLJ-OAQYLSRUSA-N 0 0 465.485 2.296 50 0 JEAARN COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5c(F)cccc5F)CC4)c3CO2)cc1 ZINC000097943557 569746237 /nfs/dbraw/zinc/74/62/37/569746237.db2.gz FBGDDRDYVQYWMK-FQEVSTJZSA-N 0 0 483.475 2.435 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2C)CC1 ZINC000036003282 569746642 /nfs/dbraw/zinc/74/66/42/569746642.db2.gz HOXXBXIUCPMKCA-NRFANRHFSA-N 0 0 457.575 2.246 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(C)c3)NC(=O)N2C)C[C@@H]1C ZINC000036003302 569746656 /nfs/dbraw/zinc/74/66/56/569746656.db2.gz HNNNHQJGFWYOOG-UWJYYQICSA-N 0 0 457.575 2.244 50 0 JEAARN COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N1CCOCC1 ZINC000097987557 569748584 /nfs/dbraw/zinc/74/85/84/569748584.db2.gz GTNHMMJPLZYBHM-LICLKQGHSA-N 0 0 466.446 2.006 50 0 JEAARN Cc1ccccc1N1CCN(CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)CC1 ZINC000097993270 569748796 /nfs/dbraw/zinc/74/87/96/569748796.db2.gz LWWOBBASXQLJRZ-RCCKNPSSSA-N 0 0 465.579 2.365 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2CC)C[C@@H]1C ZINC000036017172 569749310 /nfs/dbraw/zinc/74/93/10/569749310.db2.gz GUOYLSAHCSQSBS-JTSKRJEESA-N 0 0 487.601 2.334 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(OC)c3)NC(=O)N2CC)CC1 ZINC000036017394 569749506 /nfs/dbraw/zinc/74/95/06/569749506.db2.gz IAJRKKTYSMZUKJ-QFIPXVFZSA-N 0 0 487.601 2.336 50 0 JEAARN COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C4CC4)cc3C(=O)N3CCOCC3)CC2)cc1 ZINC000036019279 569749773 /nfs/dbraw/zinc/74/97/73/569749773.db2.gz BERLNYIQQXEIGW-UHFFFAOYSA-N 0 0 492.576 2.479 50 0 JEAARN COCC(=O)Nc1ccc(N2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2ccc(F)cc2)c1 ZINC000036019214 569749774 /nfs/dbraw/zinc/74/97/74/569749774.db2.gz CGPVVNNBZYSIRA-UHFFFAOYSA-N 0 0 468.529 2.399 50 0 JEAARN O=C(C1CC1)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1 ZINC000036030502 569751630 /nfs/dbraw/zinc/75/16/30/569751630.db2.gz KQIUVJCUELYJDB-UHFFFAOYSA-N 0 0 472.611 2.263 50 0 JEAARN O=C1CCCN1c1ccc(CN2C(=O)C[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100143490 569753757 /nfs/dbraw/zinc/75/37/57/569753757.db2.gz DEXPSLKLBGYAIY-JOCHJYFZSA-N 0 0 450.514 2.402 50 0 JEAARN CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000100177369 569754823 /nfs/dbraw/zinc/75/48/23/569754823.db2.gz HMDPXIIZPZEVNL-QFIPXVFZSA-N 0 0 488.422 2.123 50 0 JEAARN CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C[C@H]1CCCO1 ZINC000036070399 569756692 /nfs/dbraw/zinc/75/66/92/569756692.db2.gz FQWYOKDXISHEAT-OAQYLSRUSA-N 0 0 466.586 2.311 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1 ZINC000036227488 569757534 /nfs/dbraw/zinc/75/75/34/569757534.db2.gz ASCWBMUGKMUVCS-UHFFFAOYSA-N 0 0 453.948 2.302 50 0 JEAARN COc1ccc2nc(Nc3nc(-c4cnc(N5CCOCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 ZINC000036235559 569757626 /nfs/dbraw/zinc/75/76/26/569757626.db2.gz IPZWYGCTZTURFN-UHFFFAOYSA-N 0 0 460.498 2.376 50 0 JEAARN CCc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCN(C(C)=O)CC3)C3CCCC3)CC2)cc1 ZINC000036250406 569758282 /nfs/dbraw/zinc/75/82/82/569758282.db2.gz OTFIVBUFMJWWRH-DEOSSOPVSA-N 0 0 454.615 2.256 50 0 JEAARN CC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341777 569764839 /nfs/dbraw/zinc/76/48/39/569764839.db2.gz OHOITAXVYVGUCP-NRFANRHFSA-N 0 0 452.486 2.396 50 0 JEAARN COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2 ZINC000100793609 569770234 /nfs/dbraw/zinc/77/02/34/569770234.db2.gz ZWXBPUOMKREOHB-KRWDZBQOSA-N 0 0 456.495 2.420 50 0 biogenic JEAARN COCCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100872798 569773195 /nfs/dbraw/zinc/77/31/95/569773195.db2.gz HFWAKJHEUIZZFT-FCQUAONHSA-N 0 0 487.559 2.147 50 0 JEAARN COC(=O)Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100876539 569773639 /nfs/dbraw/zinc/77/36/39/569773639.db2.gz YNAUAPAPVYSDRP-MRCUWXFGSA-N 0 0 464.521 2.038 50 0 JEAARN COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OC(C)C)cc1 ZINC000100876815 569773743 /nfs/dbraw/zinc/77/37/43/569773743.db2.gz VXWBRLWVKABYRT-XDOYNYLZSA-N 0 0 463.537 2.052 50 0 JEAARN CCCCOc1cccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)c1 ZINC000100876744 569773805 /nfs/dbraw/zinc/77/38/05/569773805.db2.gz GAWSOPKFYKTZEW-LNVKXUELSA-N 0 0 477.564 2.443 50 0 JEAARN COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc2ccccc2cc1OC ZINC000100876862 569773809 /nfs/dbraw/zinc/77/38/09/569773809.db2.gz WXVZFYFIGUGWLM-GYHWCHFESA-N 0 0 485.543 2.426 50 0 JEAARN O=C(CCNC(=O)c1ccc(Br)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000036384047 569773819 /nfs/dbraw/zinc/77/38/19/569773819.db2.gz CLQVDZKOQYBTSG-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/16/24/67/195162467.db2.gz WOCHBIBIVJVEGC-UHFFFAOYSA-N 0 0 486.569 2.050 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012868271 195162496 /nfs/dbraw/zinc/16/24/96/195162496.db2.gz JGFPEYKPVYVYFK-HXUWFJFHSA-N 0 0 473.551 2.400 50 0 JEAARN O=C(CN1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)CC1 ZINC000012868667 195162749 /nfs/dbraw/zinc/16/27/49/195162749.db2.gz QLBKUHASZLTIBQ-UHFFFAOYSA-N 0 0 482.610 2.156 50 0 JEAARN CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC1=NCCS1 ZINC000012869488 195162917 /nfs/dbraw/zinc/16/29/17/195162917.db2.gz SXDFXQLHOGTOTA-UHFFFAOYSA-N 0 0 459.615 2.269 50 0 JEAARN CC(C)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 ZINC000012870338 195163121 /nfs/dbraw/zinc/16/31/21/195163121.db2.gz VLBOWGIZBOXCCY-UHFFFAOYSA-N 0 0 460.600 2.307 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000012870626 195163387 /nfs/dbraw/zinc/16/33/87/195163387.db2.gz 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CCCn1c(N)c(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)c(=O)[nH]c1=O ZINC000012882145 195169239 /nfs/dbraw/zinc/16/92/39/195169239.db2.gz FTQZVLGPLVCBSC-UHFFFAOYSA-N 0 0 466.317 2.316 50 0 JEAARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000012888794 195171822 /nfs/dbraw/zinc/17/18/22/195171822.db2.gz FNRXVDIFIROTOI-INIZCTEOSA-N 0 0 462.506 2.285 50 0 JEAARN COC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC ZINC000012890280 195172646 /nfs/dbraw/zinc/17/26/46/195172646.db2.gz UZXXJBLDVJGIQA-YCRPNKLZSA-N 0 0 454.435 2.289 50 0 biogenic JEAARN C[C@@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000012891137 195172988 /nfs/dbraw/zinc/17/29/88/195172988.db2.gz VUQOZNKUHJDTQB-OAGGEKHMSA-N 0 0 455.511 2.247 50 0 JEAARN O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012894546 195174658 /nfs/dbraw/zinc/17/46/58/195174658.db2.gz MFQIYMPMDKPFDT-UHFFFAOYSA-N 0 0 450.517 2.403 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5OC)C(=O)[C@@H]24)O3)cc1OC ZINC000012896164 195175295 /nfs/dbraw/zinc/17/52/95/195175295.db2.gz KQPMGRQWGVRVLH-IOUIBGKWSA-N 0 0 464.518 2.358 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000012896392 195175425 /nfs/dbraw/zinc/17/54/25/195175425.db2.gz MLKWBGZGHULFHT-JOCHJYFZSA-N 0 0 484.578 2.355 50 0 JEAARN CCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012863274 195160303 /nfs/dbraw/zinc/16/03/03/195160303.db2.gz ASNADNQOSVRGIF-UHFFFAOYSA-N 0 0 456.543 2.424 50 0 JEAARN COc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1 ZINC000012864414 195161069 /nfs/dbraw/zinc/16/10/69/195161069.db2.gz BFVZFZXSRLQZRE-IBGZPJMESA-N 0 0 471.579 2.198 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3ccccc3)nc2n(C)c1=O ZINC000020604939 195180543 /nfs/dbraw/zinc/18/05/43/195180543.db2.gz RFBVBWNSNLLNPR-UHFFFAOYSA-N 0 0 491.529 2.196 50 0 JEAARN CCOC(=O)[C@@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1cccnc1)C(F)(F)F ZINC000020609063 195182292 /nfs/dbraw/zinc/18/22/92/195182292.db2.gz XTBRFNYNSZUPFX-HXUWFJFHSA-N 0 0 455.433 2.483 50 0 JEAARN Cc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1 ZINC000020677450 195202274 /nfs/dbraw/zinc/20/22/74/195202274.db2.gz YCTYKBSLMQPYGT-UHFFFAOYSA-N 0 0 498.605 2.114 50 0 JEAARN COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)cc1OC ZINC000020724737 195207027 /nfs/dbraw/zinc/20/70/27/195207027.db2.gz RDJAYFVQHOQVCZ-HSZRJFAPSA-N 0 0 457.552 2.379 50 0 JEAARN COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1)C2 ZINC000020728080 195208503 /nfs/dbraw/zinc/20/85/03/195208503.db2.gz JKTGKDFSHVZRKJ-OAHLLOKOSA-N 0 0 453.520 2.378 50 0 JEAARN COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccccc1)C2 ZINC000020728083 195208520 /nfs/dbraw/zinc/20/85/20/195208520.db2.gz JKTGKDFSHVZRKJ-HNNXBMFYSA-N 0 0 453.520 2.378 50 0 JEAARN COc1cc2ncn(CC(=O)NCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000020729950 195209673 /nfs/dbraw/zinc/20/96/73/195209673.db2.gz KBGVVILWXMITKU-UHFFFAOYSA-N 0 0 478.549 2.011 50 0 JEAARN C[C@@H]1CCC[C@@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)[C@@H]1C ZINC000020732312 195210831 /nfs/dbraw/zinc/21/08/31/195210831.db2.gz RHTLEDBBCUBDDR-JXXFODFXSA-N 0 0 461.584 2.114 50 0 JEAARN COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CCN(CCO)CC4)ccc3c2=O)cc1 ZINC000020650839 195196089 /nfs/dbraw/zinc/19/60/89/195196089.db2.gz KFWVWMKGXAYKFL-UHFFFAOYSA-N 0 0 452.507 2.292 50 0 biogenic JEAARN CCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000020849042 195230580 /nfs/dbraw/zinc/23/05/80/195230580.db2.gz UXVVSSXDAMFFSX-NRFANRHFSA-N 0 0 490.534 2.357 50 0 JEAARN Cc1ccc2c(c1)N(C(=O)CN1C(=O)N(c3cc(C)cc(C)c3)[C@@H]3CS(=O)(=O)C[C@H]31)CCO2 ZINC000020848528 195230632 /nfs/dbraw/zinc/23/06/32/195230632.db2.gz BMOXLUCNHCYVPZ-NHCUHLMSSA-N 0 0 469.563 2.445 50 0 JEAARN CCOC(=O)C[C@H](C(=O)OCC)[C@H]1SCC(=O)N1NC(=O)c1ccc2[nH]c(C)c(C)c2c1 ZINC000020741113 195214555 /nfs/dbraw/zinc/21/45/55/195214555.db2.gz VEQUMPMDPSDCOO-HRAATJIYSA-N 0 0 461.540 2.464 50 0 JEAARN COc1cc2ncn(CC(=O)N[C@H](C(=O)N3CCc4ccccc4C3)C(C)C)c(=O)c2cc1OC ZINC000020760968 195218016 /nfs/dbraw/zinc/21/80/16/195218016.db2.gz KVJDXTBGNMZFMX-DEOSSOPVSA-N 0 0 478.549 2.139 50 0 biogenic JEAARN COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000020766058 195221347 /nfs/dbraw/zinc/22/13/47/195221347.db2.gz SXIHJZHVIAJNLS-OAQYLSRUSA-N 0 0 482.002 2.207 50 0 JEAARN CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1 ZINC000020766909 195222448 /nfs/dbraw/zinc/22/24/48/195222448.db2.gz KAVJVQFMBYPSBT-UHFFFAOYSA-N 0 0 454.527 2.067 50 0 JEAARN Cc1cc(C)n(Cc2cccc(C(=O)NCCc3nnc(SCCN4CCOCC4)n3C)c2)n1 ZINC000020780798 195224436 /nfs/dbraw/zinc/22/44/36/195224436.db2.gz PCZJRSDOWBORGW-UHFFFAOYSA-N 0 0 483.642 2.074 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2F)C1=O ZINC000020785270 195225544 /nfs/dbraw/zinc/22/55/44/195225544.db2.gz BKKRENWNYVOTPG-SANMLTNESA-N 0 0 467.541 2.203 50 0 JEAARN Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000020893866 195238580 /nfs/dbraw/zinc/23/85/80/195238580.db2.gz FWQVMTVUWLAAFT-UHFFFAOYSA-N 0 0 482.562 2.364 50 0 JEAARN COc1ccc(Br)c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 ZINC000020897455 195240201 /nfs/dbraw/zinc/24/02/01/195240201.db2.gz QDAAOGOJVOOWRI-UHFFFAOYSA-N 0 0 497.367 2.148 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cccc(F)c1)CC2 ZINC000020915770 195246221 /nfs/dbraw/zinc/24/62/21/195246221.db2.gz UWKSQPWSXKPNRA-UHFFFAOYSA-N 0 0 453.518 2.071 50 0 JEAARN CCOc1ccccc1CN1CCc2c(C(=O)N3CCCC[C@H]3C(=O)OC)c(OC)cc(=O)n2CC1 ZINC000020913809 195246234 /nfs/dbraw/zinc/24/62/34/195246234.db2.gz JOZQSKSRYDMQAU-NRFANRHFSA-N 0 0 497.592 2.482 50 0 JEAARN COc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)c2cccs2)CC3)cc1 ZINC000020981064 195258723 /nfs/dbraw/zinc/25/87/23/195258723.db2.gz APZLJWZGVYNIBL-UHFFFAOYSA-N 0 0 476.576 2.470 50 0 biogenic JEAARN Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1C ZINC000020923437 195248668 /nfs/dbraw/zinc/24/86/68/195248668.db2.gz UICMSLHGBCEKFA-UHFFFAOYSA-N 0 0 468.579 2.114 50 0 JEAARN COc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1 ZINC000020923542 195249006 /nfs/dbraw/zinc/24/90/06/195249006.db2.gz RMWSJJZOTTXMRX-SFHVURJKSA-N 0 0 455.536 2.254 50 0 JEAARN COc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC1CCCCCCC1 ZINC000020928182 195249681 /nfs/dbraw/zinc/24/96/81/195249681.db2.gz QAXXCBBZTQFUPP-JOCHJYFZSA-N 0 0 451.589 2.291 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccc(F)cc2)[C@@](C)(C(=O)NCc2ccc(F)cc2)C1 ZINC000020929950 195251163 /nfs/dbraw/zinc/25/11/63/195251163.db2.gz WJSYTALXVJMYJC-OAQYLSRUSA-N 0 0 451.495 2.038 50 0 JEAARN O=C(c1cnc2sc(N3CCCCCC3)nn2c1=O)N1CCN(Cc2ccccc2)CC1 ZINC000020987529 195261210 /nfs/dbraw/zinc/26/12/10/195261210.db2.gz MRALMZCYKJFBHD-UHFFFAOYSA-N 0 0 452.584 2.489 50 0 JEAARN COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1 ZINC000020994135 195263061 /nfs/dbraw/zinc/26/30/61/195263061.db2.gz RTJWLRLAIWXDLK-UHFFFAOYSA-N 0 0 461.496 2.178 50 0 JEAARN C[C@]1(C2CCN(C(=O)C=Cc3ccccc3Cl)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020999448 195265414 /nfs/dbraw/zinc/26/54/14/195265414.db2.gz SWLFSMNXQPOEFN-DGQXCUQSSA-N 0 0 474.989 2.235 50 0 JEAARN COCc1ccc(CN2CCc3c(C(=O)OC)c(OCCCc4cnn(C)c4)cc(=O)n3CC2)o1 ZINC000020999883 195265667 /nfs/dbraw/zinc/26/56/67/195265667.db2.gz ANENPHUVFNKKGR-UHFFFAOYSA-N 0 0 484.553 2.178 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1OC ZINC000021022025 195267898 /nfs/dbraw/zinc/26/78/98/195267898.db2.gz LDJDXSNHZJNBJR-FQEVSTJZSA-N 0 0 473.551 2.405 50 0 JEAARN COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)CC2)c1 ZINC000021026309 195269172 /nfs/dbraw/zinc/26/91/72/195269172.db2.gz ZOJMHPLSEGWSKO-QGZVFWFLSA-N 0 0 470.599 2.239 50 0 JEAARN O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)OCCO2 ZINC000021031414 195269643 /nfs/dbraw/zinc/26/96/43/195269643.db2.gz HKPWMPDLUKVAAC-UHFFFAOYSA-N 0 0 471.535 2.160 50 0 JEAARN CCCCn1c(=O)[nH]nc1SCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CCC ZINC000021099785 195276302 /nfs/dbraw/zinc/27/63/02/195276302.db2.gz LPQCIGZTPCYEFE-UHFFFAOYSA-N 0 0 494.643 2.444 50 0 JEAARN CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1 ZINC000021109124 195277233 /nfs/dbraw/zinc/27/72/33/195277233.db2.gz SDBIIOGOLYFGBE-UHFFFAOYSA-N 0 0 473.551 2.377 50 0 JEAARN COc1cc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc(OC)c1OC ZINC000021114309 195278346 /nfs/dbraw/zinc/27/83/46/195278346.db2.gz WCIHOHBTYQZQBF-UHFFFAOYSA-N 0 0 482.580 2.427 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N3CCN(CC)CC3)o2)c1 ZINC000021128198 195280701 /nfs/dbraw/zinc/28/07/01/195280701.db2.gz HWZYAVZSZUWUMB-MRXNPFEDSA-N 0 0 481.644 2.412 50 0 JEAARN O=C(c1ccc2c(c1)OCCO2)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1 ZINC000021171127 195289435 /nfs/dbraw/zinc/28/94/35/195289435.db2.gz KLABVYKQLTXEMI-UHFFFAOYSA-N 0 0 490.495 2.493 50 0 JEAARN C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N(C)c1ccccc1 ZINC000021185259 195291156 /nfs/dbraw/zinc/29/11/56/195291156.db2.gz BSLGRDGWKISRDR-KRWDZBQOSA-N 0 0 488.562 2.453 50 0 JEAARN O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1F ZINC000021264365 195292349 /nfs/dbraw/zinc/29/23/49/195292349.db2.gz HYCHFTCSTSIZQS-UHFFFAOYSA-N 0 0 450.511 2.073 50 0 JEAARN CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccccc2S(C)(=O)=O)c(=O)[nH]c1=O ZINC000021355533 195297535 /nfs/dbraw/zinc/29/75/35/195297535.db2.gz GDZDMDDQGKBNRR-UHFFFAOYSA-N 0 0 470.551 2.169 50 0 JEAARN COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c1C ZINC000021373942 195300447 /nfs/dbraw/zinc/30/04/47/195300447.db2.gz AZRCBJNCIIAJHA-OAHLLOKOSA-N 0 0 450.513 2.236 50 0 JEAARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000021448391 195301474 /nfs/dbraw/zinc/30/14/74/195301474.db2.gz IJKBRUJICWCPRX-UHFFFAOYSA-N 0 0 469.523 2.338 50 0 JEAARN COc1ccc(CCNC(=O)c2ccc(CN3CC(=O)N4CCC[C@H]4C3=O)cc2)cc1OC ZINC000021526976 195305446 /nfs/dbraw/zinc/30/54/46/195305446.db2.gz KTQCCOWXLLWTKC-FQEVSTJZSA-N 0 0 451.523 2.010 50 0 biogenic JEAARN C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(Br)c1 ZINC000021528840 195307487 /nfs/dbraw/zinc/30/74/87/195307487.db2.gz NOWOKXJNSOEORA-OAQYLSRUSA-N 0 0 494.411 2.128 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(Cc2ccccc2Cl)[C@](C)(C(=O)NCc2ccccc2OC)C1 ZINC000021528871 195307495 /nfs/dbraw/zinc/30/74/95/195307495.db2.gz QJQDQMNCUGVRJI-QHCPKHFHSA-N 0 0 494.013 2.418 50 0 JEAARN Cc1c(Cl)cccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021528981 195307589 /nfs/dbraw/zinc/30/75/89/195307589.db2.gz AIIASSNUVKJTAP-NRFANRHFSA-N 0 0 467.950 2.471 50 0 JEAARN Cc1cc(Cl)ccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021528942 195307636 /nfs/dbraw/zinc/30/76/36/195307636.db2.gz FZGLSZLJCPBKPW-OAQYLSRUSA-N 0 0 467.950 2.471 50 0 JEAARN Cc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000021529248 195308085 /nfs/dbraw/zinc/30/80/85/195308085.db2.gz CBZIDJHDHCMLCE-QFIPXVFZSA-N 0 0 463.987 2.327 50 0 JEAARN C[C@@]1(C(=O)NCc2ccc(Cl)cc2)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1 ZINC000021529273 195308102 /nfs/dbraw/zinc/30/81/02/195308102.db2.gz XXPSJFPYURIFFV-QFIPXVFZSA-N 0 0 463.987 2.061 50 0 JEAARN Cc1cc(F)ccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(Cl)cc1 ZINC000021529301 195308166 /nfs/dbraw/zinc/30/81/66/195308166.db2.gz KPYPBTRNJXSJHB-NRFANRHFSA-N 0 0 467.950 2.471 50 0 JEAARN COc1cccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)c1 ZINC000021529287 195308181 /nfs/dbraw/zinc/30/81/81/195308181.db2.gz ALQGWQSKLUAZNC-JOCHJYFZSA-N 0 0 479.986 2.028 50 0 JEAARN CC1CCN(C(=O)c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4nccs4)C3)c[nH]2)CC1 ZINC000021886866 195324818 /nfs/dbraw/zinc/32/48/18/195324818.db2.gz MGGAFLMFWQYUPZ-OAHLLOKOSA-N 0 0 465.601 2.383 50 0 JEAARN Cc1ccc(-n2nc(N3CCN(C(=O)CN4c5ccccc5O[C@@H](C)C4=O)CC3)ccc2=O)cc1C ZINC000021887355 195325170 /nfs/dbraw/zinc/32/51/70/195325170.db2.gz JYGPVGPGIAWUNC-FQEVSTJZSA-N 0 0 487.560 2.312 50 0 JEAARN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccccc1Br ZINC000021887636 195325282 /nfs/dbraw/zinc/32/52/82/195325282.db2.gz BUBHAOACKTWSMR-UHFFFAOYSA-N 0 0 457.346 2.445 50 0 biogenic JEAARN O=C([C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)N1CCN(c2ccccc2)CC1 ZINC000021887848 195325392 /nfs/dbraw/zinc/32/53/92/195325392.db2.gz JHNCLFWIJYIHBF-HSZRJFAPSA-N 0 0 482.606 2.463 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CCCC(=O)N1CCCC1)C(=O)[C@H]1CCCN21 ZINC000021894384 195328595 /nfs/dbraw/zinc/32/85/95/195328595.db2.gz NEDNZJQXSMZGJC-HXUWFJFHSA-N 0 0 462.616 2.435 50 0 JEAARN CCn1c(CN2CCN(C(=O)c3cccs3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000021904860 195329275 /nfs/dbraw/zinc/32/92/75/195329275.db2.gz CFZGQCUSSVAPFJ-UHFFFAOYSA-N 0 0 461.613 2.326 50 0 JEAARN CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)N2CCN(c3ccccn3)CC2)C1=O ZINC000021913068 195330950 /nfs/dbraw/zinc/33/09/50/195330950.db2.gz IJNCKBKPGQYOSS-UHFFFAOYSA-N 0 0 468.579 2.457 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(c2nc3ccccc3o2)CC1 ZINC000021915793 195331976 /nfs/dbraw/zinc/33/19/76/195331976.db2.gz KCZMCPXLQYVSJC-UHFFFAOYSA-N 0 0 458.540 2.207 50 0 JEAARN CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N[C@H](C)CC)c2=O)CC1 ZINC000021921512 195333632 /nfs/dbraw/zinc/33/36/32/195333632.db2.gz UFSPHMPOHBQIQP-KLAILNCOSA-N 0 0 462.616 2.472 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(c1cccc(OC)c1)[C@](C)(C(=O)NCc1ccccc1OC)C2 ZINC000021926481 195334394 /nfs/dbraw/zinc/33/43/94/195334394.db2.gz OPMFXHYXRBCBEM-VWLOTQADSA-N 0 0 478.505 2.422 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(Cc1ccc(OC)cc1)[C@](C)(C(=O)NCCCOC(C)C)C2 ZINC000021926580 195334711 /nfs/dbraw/zinc/33/47/11/195334711.db2.gz JHCHDHVPTFCGJU-DEOSSOPVSA-N 0 0 472.542 2.024 50 0 JEAARN COc1cc(CNC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc(OC)c1OC ZINC000021936416 195336654 /nfs/dbraw/zinc/33/66/54/195336654.db2.gz GFNNKENHNRTVQE-UHFFFAOYSA-N 0 0 462.446 2.483 50 0 JEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(Cc3ccccc3)CC1)C(=O)[C@H]1CCCCN21 ZINC000021941948 195339431 /nfs/dbraw/zinc/33/94/31/195339431.db2.gz SVTOTEWOQIBCGG-XMMPIXPASA-N 0 0 489.620 2.438 50 0 JEAARN Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CCN(c2ccccc2O)CC1 ZINC000057452086 195342350 /nfs/dbraw/zinc/34/23/50/195342350.db2.gz DYZHSDFPZLRHTA-UHFFFAOYSA-N 0 0 461.360 2.340 50 0 JEAARN CCOC(=O)C1C(CN2CCN(C(=O)c3ccco3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478477 195343829 /nfs/dbraw/zinc/34/38/29/195343829.db2.gz VUXNARLDYRIESU-QFIPXVFZSA-N 0 0 466.538 2.471 50 0 JEAARN COC(=O)c1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1 ZINC000057505967 195349311 /nfs/dbraw/zinc/34/93/11/195349311.db2.gz LOOWGTLTIGNDIW-UHFFFAOYSA-N 0 0 472.505 2.187 50 0 JEAARN Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(Br)cc2)c1=O ZINC000057520567 195349961 /nfs/dbraw/zinc/34/99/61/195349961.db2.gz KNLPVWHAACTPJX-UHFFFAOYSA-N 0 0 464.345 2.158 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1 ZINC000057520357 195350032 /nfs/dbraw/zinc/35/00/32/195350032.db2.gz ZCUOVWHNAQMLAE-UHFFFAOYSA-N 0 0 451.512 2.244 50 0 JEAARN COCCNS(=O)(=O)c1cccc(C(=O)NCC[C@@](O)(c2ccc(C)o2)C(F)(F)F)c1 ZINC000058412418 195379284 /nfs/dbraw/zinc/37/92/84/195379284.db2.gz HGWGLONTHIUUQU-GOSISDBHSA-N 0 0 464.462 2.083 50 0 JEAARN COc1cccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C)CC4)s3)CC2)c1 ZINC000058000086 195361690 /nfs/dbraw/zinc/36/16/90/195361690.db2.gz PPFHJSPJZMQQGL-UHFFFAOYSA-N 0 0 453.616 2.411 50 0 JEAARN Cc1csc(-c2cc(C)nn(CC(=O)N([C@@H]3CCS(=O)(=O)C3)C3CCCCC3)c2=O)n1 ZINC000058079619 195363916 /nfs/dbraw/zinc/36/39/16/195363916.db2.gz APGLNXDODMCQDO-QGZVFWFLSA-N 0 0 464.613 2.332 50 0 JEAARN Cc1cc(C(=O)Nc2c(-c3ccccc3)ncn2CC(N)=O)cc(S(=O)(=O)N(C)C)c1C ZINC000058145238 195366925 /nfs/dbraw/zinc/36/69/25/195366925.db2.gz UQQZBVKGFOOCBG-UHFFFAOYSA-N 0 0 455.540 2.155 50 0 JEAARN 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O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000011964175 555871029 /nfs/dbraw/zinc/87/10/29/555871029.db2.gz XLDWWIJXSDJLAR-UHFFFAOYSA-N 0 0 471.514 2.144 50 0 JEAARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 ZINC000022091645 555873369 /nfs/dbraw/zinc/87/33/69/555873369.db2.gz PHWFZQCOOTURNS-NRFANRHFSA-N 0 0 495.609 2.053 50 0 JEAARN COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2nn(C)c(=O)c4ccccc42)C3)nn1 ZINC000011972260 555874307 /nfs/dbraw/zinc/87/43/07/555874307.db2.gz XIKACMYWIRRHOF-MRXNPFEDSA-N 0 0 457.490 2.441 50 0 JEAARN CCOC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c1 ZINC000015092068 555876110 /nfs/dbraw/zinc/87/61/10/555876110.db2.gz WBLXYVXULOZFOD-UHFFFAOYSA-N 0 0 477.539 2.419 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1 ZINC000015098231 555876370 /nfs/dbraw/zinc/87/63/70/555876370.db2.gz VKOIQVSSYACRHZ-UHFFFAOYSA-N 0 0 465.597 2.088 50 0 JEAARN 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CCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000012030844 555886881 /nfs/dbraw/zinc/88/68/81/555886881.db2.gz GDKNDJNUYQYPBG-MRXNPFEDSA-N 0 0 451.522 2.076 50 0 JEAARN CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CSc1ccccc1)CC2 ZINC000012036930 555890125 /nfs/dbraw/zinc/89/01/25/555890125.db2.gz YHDJZCQRBCEUJP-LAUBAEHRSA-N 0 0 457.600 2.305 50 0 JEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)s3)c2)CC1 ZINC000015280502 555893415 /nfs/dbraw/zinc/89/34/15/555893415.db2.gz KZQWUXROOJQRKE-UHFFFAOYSA-N 0 0 470.956 2.294 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)c1cccnc1C)CC2 ZINC000012056990 555899064 /nfs/dbraw/zinc/89/90/64/555899064.db2.gz FVIOAZYVUVCERI-UHFFFAOYSA-N 0 0 452.536 2.250 50 0 JEAARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000015336387 555899395 /nfs/dbraw/zinc/89/93/95/555899395.db2.gz MEWPQJQBYJIRBK-LEWJYISDSA-N 0 0 460.552 2.133 50 0 JEAARN 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CCNC(=O)COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000023136607 556020652 /nfs/dbraw/zinc/02/06/52/556020652.db2.gz UPZHBMPCXDRSNL-UHFFFAOYSA-N 0 0 463.556 2.250 50 0 JEAARN COCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 ZINC000023148878 556023549 /nfs/dbraw/zinc/02/35/49/556023549.db2.gz GLQUMDNWGGIGTO-MRXNPFEDSA-N 0 0 461.540 2.096 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000023150840 556023725 /nfs/dbraw/zinc/02/37/25/556023725.db2.gz WWENJNRWYAWVDO-UHFFFAOYSA-N 0 0 490.504 2.203 50 0 JEAARN COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2nccn2C)cc1 ZINC000012547417 556024056 /nfs/dbraw/zinc/02/40/56/556024056.db2.gz VGAIASGYGFYPPT-FQEVSTJZSA-N 0 0 457.556 2.071 50 0 JEAARN COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1 ZINC000023154611 556025243 /nfs/dbraw/zinc/02/52/43/556025243.db2.gz RTMFVFGGPFQUMG-JCWFFFCVSA-N 0 0 486.613 2.322 50 0 JEAARN COc1ccc(OC)c(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)c1 ZINC000015858246 556025402 /nfs/dbraw/zinc/02/54/02/556025402.db2.gz GVAUJGLKUWRQRW-UHFFFAOYSA-N 0 0 452.916 2.396 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)CC1 ZINC000015858360 556025438 /nfs/dbraw/zinc/02/54/38/556025438.db2.gz JTDVUJRQOZGXBB-GFCCVEGCSA-N 0 0 457.936 2.003 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)CC1 ZINC000015858359 556025460 /nfs/dbraw/zinc/02/54/60/556025460.db2.gz JTDVUJRQOZGXBB-LBPRGKRZSA-N 0 0 457.936 2.003 50 0 JEAARN COc1ccc(OCCNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1 ZINC000015858375 556025747 /nfs/dbraw/zinc/02/57/47/556025747.db2.gz MRJCVLXIIGDLRV-ZDUSSCGKSA-N 0 0 452.916 2.470 50 0 JEAARN Cn1ccnc1[C@@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000012548220 556025854 /nfs/dbraw/zinc/02/58/54/556025854.db2.gz OMMIIVMDHGHCNG-QFIPXVFZSA-N 0 0 463.925 2.351 50 0 JEAARN COc1cc([C@@H](c2sc3nc(C)nn3c2[O-])[NH+]2CCC(C(N)=O)CC2)cc(OC)c1OC ZINC000023157982 556026253 /nfs/dbraw/zinc/02/62/53/556026253.db2.gz RNEZXCDHLBTRBU-INIZCTEOSA-N 0 0 461.544 2.117 50 0 JEAARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(CN2CCCC2=O)c1 ZINC000012549322 556028833 /nfs/dbraw/zinc/02/88/33/556028833.db2.gz BKVMKFIQLRHHPP-UHFFFAOYSA-N 0 0 450.539 2.356 50 0 JEAARN COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000012549680 556029942 /nfs/dbraw/zinc/02/99/42/556029942.db2.gz HIACMXSHBLKLGJ-NRFANRHFSA-N 0 0 493.557 2.248 50 0 JEAARN Cc1nn(-c2ccccc2)c2c1C[C@]1(C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C1C)[C@H]1CCCCN21 ZINC000012549830 556030231 /nfs/dbraw/zinc/03/02/31/556030231.db2.gz CONBTXORHUVIBS-ZILOHOTNSA-N 0 0 467.595 2.487 50 0 JEAARN Cc1nn(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c(=O)c2ccccc12 ZINC000012550318 556031473 /nfs/dbraw/zinc/03/14/73/556031473.db2.gz BPERXCXCXWEIHS-UHFFFAOYSA-N 0 0 456.506 2.074 50 0 JEAARN Cc1cccc(-n2c(SCC(=O)c3ccc(CC(N)=O)s3)nnc2N2CCOCC2)c1 ZINC000012550961 556032456 /nfs/dbraw/zinc/03/24/56/556032456.db2.gz 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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F ZINC000023297058 556038927 /nfs/dbraw/zinc/03/89/27/556038927.db2.gz SRFDREXUDWNDKT-UHFFFAOYSA-N 0 0 498.454 2.234 50 0 JEAARN C[C@H](CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015868927 556047526 /nfs/dbraw/zinc/04/75/26/556047526.db2.gz HXVBGOGKXNQMCP-GOSISDBHSA-N 0 0 486.059 2.369 50 0 JEAARN COc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@H](c2cccnc2)N2CCOCC2)O3)nn1 ZINC000023340599 556048110 /nfs/dbraw/zinc/04/81/10/556048110.db2.gz XASRJMAGBASKLV-RDPSFJRHSA-N 0 0 461.522 2.040 50 0 JEAARN O=C(CN1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1 ZINC000012558645 556048649 /nfs/dbraw/zinc/04/86/49/556048649.db2.gz NDCUZXNQIKNSCZ-UHFFFAOYSA-N 0 0 468.583 2.097 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cn3cc(Cl)ccc3n2)cc1 ZINC000012559637 556050413 /nfs/dbraw/zinc/05/04/13/556050413.db2.gz PIJIMEGDIGIXIL-UHFFFAOYSA-N 0 0 450.904 2.358 50 0 JEAARN COc1ccc([C@@H](NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c2nccn2C)cc1 ZINC000012560339 556052299 /nfs/dbraw/zinc/05/22/99/556052299.db2.gz ULBZCJFWWBVOBZ-HXUWFJFHSA-N 0 0 458.540 2.207 50 0 JEAARN O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccsc2)CC1 ZINC000023417521 556052525 /nfs/dbraw/zinc/05/25/25/556052525.db2.gz LOPIYOKJEZGSCN-UHFFFAOYSA-N 0 0 458.609 2.253 50 0 JEAARN COc1ccc(/C=C\C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC ZINC000015881644 556053438 /nfs/dbraw/zinc/05/34/38/556053438.db2.gz LJBHOLQLQBYLIC-XFFZJAGNSA-N 0 0 473.595 2.148 50 0 biogenic JEAARN COc1cc(/C=C/C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc(OC)c1OC ZINC000015881866 556054562 /nfs/dbraw/zinc/05/45/62/556054562.db2.gz RZYWUUGKNFIARI-IEXSPKMKSA-N 0 0 454.479 2.419 50 0 JEAARN CC(C)c1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000015883457 556058217 /nfs/dbraw/zinc/05/82/17/556058217.db2.gz UAXUTOAUGZWDNH-UHFFFAOYSA-N 0 0 467.595 2.197 50 0 JEAARN CCCCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000015883547 556058275 /nfs/dbraw/zinc/05/82/75/556058275.db2.gz BVISBYXXYGLZKB-UHFFFAOYSA-N 0 0 481.622 2.416 50 0 JEAARN COCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000015883777 556058763 /nfs/dbraw/zinc/05/87/63/556058763.db2.gz JJQYZNYTRAQVJR-UHFFFAOYSA-N 0 0 484.456 2.408 50 0 JEAARN O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 ZINC000015884004 556059324 /nfs/dbraw/zinc/05/93/24/556059324.db2.gz KBLDGRUMJJMEFC-QGZVFWFLSA-N 0 0 486.511 2.051 50 0 JEAARN CS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 ZINC000015884032 556059327 /nfs/dbraw/zinc/05/93/27/556059327.db2.gz YDYSTXFAAHJWEK-UHFFFAOYSA-N 0 0 497.968 2.230 50 0 JEAARN O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 ZINC000015883968 556059330 /nfs/dbraw/zinc/05/93/30/556059330.db2.gz HAFBOLONYXDDGD-QGZVFWFLSA-N 0 0 486.511 2.051 50 0 JEAARN Cc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 ZINC000015883990 556059339 /nfs/dbraw/zinc/05/93/39/556059339.db2.gz UXPLOPZDJMXSSI-IBGZPJMESA-N 0 0 482.548 2.221 50 0 JEAARN COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1 ZINC000015884058 556059714 /nfs/dbraw/zinc/05/97/14/556059714.db2.gz AKBSTSZCNZBVHD-UHFFFAOYSA-N 0 0 459.510 2.119 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1C ZINC000015884162 556060340 /nfs/dbraw/zinc/06/03/40/556060340.db2.gz KSCWNVDJUVINOR-UHFFFAOYSA-N 0 0 483.529 2.178 50 0 JEAARN COc1ccc(-n2nnc3c2ncnc3N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000015884186 556060577 /nfs/dbraw/zinc/06/05/77/556060577.db2.gz YIHUZBIVCUERIJ-UHFFFAOYSA-N 0 0 485.957 2.383 50 0 JEAARN O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccccc2F)CC1 ZINC000023441895 556060619 /nfs/dbraw/zinc/06/06/19/556060619.db2.gz LVIWHFHSFJTSQG-UHFFFAOYSA-N 0 0 470.570 2.331 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1OC ZINC000015894219 556061410 /nfs/dbraw/zinc/06/14/10/556061410.db2.gz PAAFOUOBLJGIRE-VDEVERMRSA-N 0 0 450.447 2.358 50 0 biogenic JEAARN COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccccc5OC)C(=O)[C@@H]24)O3)cc1OC ZINC000015894277 556061670 /nfs/dbraw/zinc/06/16/70/556061670.db2.gz KQPMGRQWGVRVLH-HUBRGWSESA-N 0 0 464.518 2.358 50 0 biogenic JEAARN Cn1cc(S(=O)(=O)N2CCN(C(=O)[C@@H](Sc3ccccc3)c3ccccc3)CC2)cc1C(N)=O ZINC000012568534 556069267 /nfs/dbraw/zinc/06/92/67/556069267.db2.gz GPLVHSLJKGNKNX-QFIPXVFZSA-N 0 0 498.630 2.491 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl ZINC000012568777 556069770 /nfs/dbraw/zinc/06/97/70/556069770.db2.gz SJPLVFBUQHWNJC-UHFFFAOYSA-N 0 0 481.958 2.128 50 0 JEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1 ZINC000015927871 556069775 /nfs/dbraw/zinc/06/97/75/556069775.db2.gz BBFPMSVIONSKSL-UHFFFAOYSA-N 0 0 454.552 2.006 50 0 JEAARN COc1ccc(-n2c3ccccc3nc(CCC(=O)N3CCN(c4ncccn4)CC3)c2=O)cc1 ZINC000012568893 556070228 /nfs/dbraw/zinc/07/02/28/556070228.db2.gz CMTKNHADUXHSSW-UHFFFAOYSA-N 0 0 470.533 2.466 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2N)c1 ZINC000012569086 556070789 /nfs/dbraw/zinc/07/07/89/556070789.db2.gz LPZVASRTYXFELE-CQSZACIVSA-N 0 0 478.600 2.079 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 ZINC000015934623 556071761 /nfs/dbraw/zinc/07/17/61/556071761.db2.gz PJLDLVXDPXKJRK-JXFKEZNVSA-N 0 0 453.586 2.262 50 0 JEAARN CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)ccc21 ZINC000015935525 556073109 /nfs/dbraw/zinc/07/31/09/556073109.db2.gz VEQROOZSGMYQJW-UHFFFAOYSA-N 0 0 470.595 2.003 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)C[C@H](C)O1 ZINC000012570072 556073081 /nfs/dbraw/zinc/07/30/81/556073081.db2.gz DJEOHWGOCOPHOS-HDICACEKSA-N 0 0 460.552 2.300 50 0 JEAARN Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)ccc1Br ZINC000015936488 556074082 /nfs/dbraw/zinc/07/40/82/556074082.db2.gz NHWHBIHKWBFYTF-UHFFFAOYSA-N 0 0 454.302 2.499 50 0 JEAARN Cc1nnc(COC(=O)CNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)o1 ZINC000023486432 556075354 /nfs/dbraw/zinc/07/53/54/556075354.db2.gz GYGRGURGUSWIDP-UHFFFAOYSA-N 0 0 459.105 2.469 50 0 JEAARN CCCCn1c(N)c(N(CCOC)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(=O)[nH]c1=O ZINC000012577695 556076610 /nfs/dbraw/zinc/07/66/10/556076610.db2.gz UGHXEZJOQPNGPJ-UHFFFAOYSA-N 0 0 498.559 2.416 50 0 JEAARN CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000023605989 556079920 /nfs/dbraw/zinc/07/99/20/556079920.db2.gz RKHDFNLCQDQVRF-XOBRGWDASA-N 0 0 467.551 2.035 50 0 JEAARN Cc1ccc(C)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 ZINC000015944069 556080174 /nfs/dbraw/zinc/08/01/74/556080174.db2.gz MBNPZEMOAJUZKZ-UHFFFAOYSA-N 0 0 470.551 2.439 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CN(C)CC4)CC2=O)cc1 ZINC000023608314 556080269 /nfs/dbraw/zinc/08/02/69/556080269.db2.gz MDUUVONPPSZTIA-OAHLLOKOSA-N 0 0 491.639 2.153 50 0 JEAARN CCNS(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 ZINC000023641354 556081434 /nfs/dbraw/zinc/08/14/34/556081434.db2.gz RGEWRPFNIVKOBC-UHFFFAOYSA-N 0 0 477.930 2.323 50 0 JEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NCc3ccco3)s1)C2=O ZINC000012584109 556081701 /nfs/dbraw/zinc/08/17/01/556081701.db2.gz IGMCMODFELZWKL-UHFFFAOYSA-N 0 0 450.546 2.367 50 0 JEAARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCc1ccccc1CN1CCOCC1)C2=O ZINC000023701272 556083909 /nfs/dbraw/zinc/08/39/09/556083909.db2.gz HCNRQAHNOZHUHS-BVZFJXPGSA-N 0 0 456.587 2.272 50 0 JEAARN C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O ZINC000023701828 556084154 /nfs/dbraw/zinc/08/41/54/556084154.db2.gz CAMAEWFDIXQAAJ-JLTOFOAXSA-N 0 0 453.465 2.250 50 0 JEAARN C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O ZINC000023717433 556084920 /nfs/dbraw/zinc/08/49/20/556084920.db2.gz DHYNXDMDLVIUNA-MZNJEOGPSA-N 0 0 484.988 2.466 50 0 JEAARN Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3O)cc2)c(=O)[nH]1 ZINC000023718216 556085324 /nfs/dbraw/zinc/08/53/24/556085324.db2.gz 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COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1 ZINC000023819525 556090156 /nfs/dbraw/zinc/09/01/56/556090156.db2.gz KYLHECCTYVHDQJ-PSLXWICFSA-N 0 0 455.467 2.041 50 0 JEAARN COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)[C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 ZINC000023844515 556090779 /nfs/dbraw/zinc/09/07/79/556090779.db2.gz BWJOTWIBRHAPIS-HXUWFJFHSA-N 0 0 471.579 2.026 50 0 JEAARN Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000023845397 556091376 /nfs/dbraw/zinc/09/13/76/556091376.db2.gz CPCADGBRWQTAGB-QHCPKHFHSA-N 0 0 474.464 2.461 50 0 JEAARN COc1cc(/C=C/C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1OCc1c(C)noc1C ZINC000023846148 556091718 /nfs/dbraw/zinc/09/17/18/556091718.db2.gz YOBQAVPBIJYCSJ-ZEZYUPADSA-N 0 0 489.594 2.224 50 0 JEAARN Cc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1 ZINC000023845764 556091793 /nfs/dbraw/zinc/09/17/93/556091793.db2.gz YIQFYIYKBGKORC-JOCHJYFZSA-N 0 0 457.596 2.410 50 0 JEAARN 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O=C(Cn1nnc2ccccc2c1=O)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000016275425 556132155 /nfs/dbraw/zinc/13/21/55/556132155.db2.gz BMUQXOBLJWHGHX-UHFFFAOYSA-N 0 0 492.513 2.401 50 0 JEAARN Cc1sc2ncn(NC(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)c(=O)c2c1C ZINC000024506985 556133047 /nfs/dbraw/zinc/13/30/47/556133047.db2.gz LRSITCLKKHWPDW-NSHDSACASA-N 0 0 452.587 2.380 50 0 JEAARN O=C(Cn1cnc2ccccc2c1=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000024534508 556135167 /nfs/dbraw/zinc/13/51/67/556135167.db2.gz ROZOXLDGUWPDNL-UHFFFAOYSA-N 0 0 452.536 2.160 50 0 JEAARN O=C(c1ccc(S(=O)(=O)NCCc2cccs2)cc1)N1CCN(c2ncccn2)CC1 ZINC000024545410 556135498 /nfs/dbraw/zinc/13/54/98/556135498.db2.gz RHJOBYVWMNABQY-UHFFFAOYSA-N 0 0 457.581 2.022 50 0 JEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000024606168 556138586 /nfs/dbraw/zinc/13/85/86/556138586.db2.gz QQFOFCROHHLNCS-UHFFFAOYSA-N 0 0 471.579 2.340 50 0 JEAARN CCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000012923384 556141959 /nfs/dbraw/zinc/14/19/59/556141959.db2.gz PNTGDRKZBWWQES-UHFFFAOYSA-N 0 0 486.598 2.392 50 0 JEAARN CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000012925207 556143474 /nfs/dbraw/zinc/14/34/74/556143474.db2.gz IPVVYRCFSXCNSH-HOTGVXAUSA-N 0 0 473.555 2.195 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H]1c1nnc2ccccn21 ZINC000012925852 556144361 /nfs/dbraw/zinc/14/43/61/556144361.db2.gz ZVTXSLLWONYUHE-IBGZPJMESA-N 0 0 455.540 2.036 50 0 JEAARN CCNc1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000012926652 556144850 /nfs/dbraw/zinc/14/48/50/556144850.db2.gz PBXJJRIGJUFZNB-GFCCVEGCSA-N 0 0 457.603 2.110 50 0 JEAARN Cc1cccc2c(=O)n(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cnc12 ZINC000024689486 556145747 /nfs/dbraw/zinc/14/57/47/556145747.db2.gz OLQMDZSOSVMYEY-UHFFFAOYSA-N 0 0 470.551 2.145 50 0 JEAARN Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(Br)c1 ZINC000024709905 556146266 /nfs/dbraw/zinc/14/62/66/556146266.db2.gz MRNVUHJZHWGARV-UHFFFAOYSA-N 0 0 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CCC(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl ZINC000026841525 556264125 /nfs/dbraw/zinc/26/41/25/556264125.db2.gz UKWLZBCJIHPMCC-RWSFTLGLSA-N 0 0 451.807 2.364 50 0 biogenic JEAARN CC[C@@H](CNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1)c1ccccc1 ZINC000027014455 556268149 /nfs/dbraw/zinc/26/81/49/556268149.db2.gz NGKPKWFRPBYEAP-QFBILLFUSA-N 0 0 450.582 2.076 50 0 JEAARN CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC ZINC000027021381 556271025 /nfs/dbraw/zinc/27/10/25/556271025.db2.gz RGNDNSKNNLZXEK-KGENOOAVSA-N 0 0 465.531 2.456 50 0 JEAARN CCCS(=O)(=O)NC1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000027057541 556273095 /nfs/dbraw/zinc/27/30/95/556273095.db2.gz LJEHHVKVVIYYJX-UHFFFAOYSA-N 0 0 471.645 2.104 50 0 JEAARN COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000013074228 556274866 /nfs/dbraw/zinc/27/48/66/556274866.db2.gz QGZCAVZGBVLDRS-UHFFFAOYSA-N 0 0 450.542 2.337 50 0 JEAARN COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000013074161 556274876 /nfs/dbraw/zinc/27/48/76/556274876.db2.gz LGWJDZXPTGHPRB-UHFFFAOYSA-N 0 0 459.568 2.246 50 0 JEAARN CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1 ZINC000013075584 556277076 /nfs/dbraw/zinc/27/70/76/556277076.db2.gz IVCRMBNIQLWFEC-ZWKOTPCHSA-N 0 0 489.594 2.250 50 0 JEAARN CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)n1 ZINC000018036885 556278301 /nfs/dbraw/zinc/27/83/01/556278301.db2.gz ABXUUFOHMYMGHE-OKILXGFUSA-N 0 0 467.569 2.299 50 0 JEAARN COc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4ccc(OC(C)=O)cc4)N4N=CC=C[C@@H]34)C2O)c(OC)c1 ZINC000018090941 556286290 /nfs/dbraw/zinc/28/62/90/556286290.db2.gz ITSGWSJUTRUJNM-XXTHSBEZSA-N 0 0 489.484 2.226 50 0 JEAARN C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 ZINC000013095375 556287410 /nfs/dbraw/zinc/28/74/10/556287410.db2.gz HFGOCWGTJKJBLM-RTBURBONSA-N 0 0 473.595 2.420 50 0 JEAARN COCc1c2ccccc2oc1C(=O)OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000013096094 556289704 /nfs/dbraw/zinc/28/97/04/556289704.db2.gz KYOBCSVBOZQTOG-QFIPXVFZSA-N 0 0 494.500 2.247 50 0 JEAARN CCN(CC)c1nc(O)c(CC(=O)Nc2cccc(C(=O)NCc3nnc4ccccn43)c2)s1 ZINC000018124030 556291116 /nfs/dbraw/zinc/29/11/16/556291116.db2.gz UCZDAHLDTMGAHX-QGZVFWFLSA-N 0 0 479.566 2.328 50 0 JEAARN COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000018137536 556292870 /nfs/dbraw/zinc/29/28/70/556292870.db2.gz QANWBKGCGYSKST-ROUUACIJSA-N 0 0 460.490 2.317 50 0 JEAARN COc1ccc(C(C)=O)cc1CSCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000018151872 556294689 /nfs/dbraw/zinc/29/46/89/556294689.db2.gz MYGZOETVMGHXPJ-UHFFFAOYSA-N 0 0 492.619 2.468 50 0 JEAARN O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000018151729 556294705 /nfs/dbraw/zinc/29/47/05/556294705.db2.gz NTTYUDOOESSDPZ-UHFFFAOYSA-N 0 0 474.514 2.146 50 0 JEAARN Cc1ccc(N2C(=O)N(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)C(=O)[C@H]2C)cc1 ZINC000013098365 556297099 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/nfs/dbraw/zinc/72/30/93/569723093.db2.gz KLZQEFQFKIMNLY-OAHLLOKOSA-N 0 0 467.573 2.269 50 0 JEAARN CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1nccs1 ZINC000095471256 569723431 /nfs/dbraw/zinc/72/34/31/569723431.db2.gz NVJFOZBSABNUMK-DOTOQJQBSA-N 0 0 482.653 2.420 50 0 JEAARN C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000095471272 569723471 /nfs/dbraw/zinc/72/34/71/569723471.db2.gz PCKVEZDZMLRZPC-CABCVRRESA-N 0 0 477.514 2.099 50 0 JEAARN O=C(Cn1cnc2ccccc2c1=O)OCC[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000095481984 569724900 /nfs/dbraw/zinc/72/49/00/569724900.db2.gz PQLNUROJEZHDGS-KRWDZBQOSA-N 0 0 480.546 2.333 50 0 JEAARN CN1CCN(c2nc(N3CCOCC3)nc3c2CN(C(=O)c2cccc(C(F)(F)F)c2)CC3)CC1 ZINC000095538615 569726122 /nfs/dbraw/zinc/72/61/22/569726122.db2.gz DAWOOOIBGQBQCJ-UHFFFAOYSA-N 0 0 490.530 2.282 50 0 JEAARN COC(=O)c1ccccc1NC(=O)Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O ZINC000095546840 569727282 /nfs/dbraw/zinc/72/72/82/569727282.db2.gz QKBRPVXFRQGHEH-UHFFFAOYSA-N 0 0 460.425 2.375 50 0 JEAARN COc1ccc(CCNC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1OC ZINC000095546827 569727302 /nfs/dbraw/zinc/72/73/02/569727302.db2.gz UPYWEUPPRMTCOX-UHFFFAOYSA-N 0 0 490.495 2.326 50 0 JEAARN COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OC)cn1CC(=O)NC1CCCC1)CC2 ZINC000095549298 569727453 /nfs/dbraw/zinc/72/74/53/569727453.db2.gz YZZAUYLRVWPNAM-UHFFFAOYSA-N 0 0 455.555 2.491 50 0 biogenic JEAARN COc1ccc(CCNC(=O)Cn2nc3c4cc(-c5ccccc5)nn4ccn3c2=O)cc1OC ZINC000095609149 569728085 /nfs/dbraw/zinc/72/80/85/569728085.db2.gz PMUUKNVHYGLARZ-UHFFFAOYSA-N 0 0 472.505 2.187 50 0 JEAARN Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095811789 569728833 /nfs/dbraw/zinc/72/88/33/569728833.db2.gz BMQGRFIOKIUACZ-UHFFFAOYSA-N 0 0 475.592 2.445 50 0 JEAARN COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)cc1 ZINC000095851211 569729127 /nfs/dbraw/zinc/72/91/27/569729127.db2.gz GTXLWBFIFCMGDN-UHFFFAOYSA-N 0 0 477.564 2.121 50 0 JEAARN CC(C)(C)CC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926279 569729537 /nfs/dbraw/zinc/72/95/37/569729537.db2.gz HHAKGNZXORSWBF-UHFFFAOYSA-N 0 0 470.593 2.316 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(c3ccc(=O)n(-c4ccc(C)c(C)c4)n3)CC2)cc1 ZINC000095924817 569729941 /nfs/dbraw/zinc/72/99/41/569729941.db2.gz ZUDIOTBJKLRXPF-UHFFFAOYSA-N 0 0 454.552 2.369 50 0 JEAARN CCCCNC(=O)N1CCN(c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)cc(=O)[nH]2)CC1 ZINC000035926771 569730111 /nfs/dbraw/zinc/73/01/11/569730111.db2.gz ADNUXFFVEZCOES-UHFFFAOYSA-N 0 0 481.645 2.341 50 0 JEAARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000096114790 569733853 /nfs/dbraw/zinc/73/38/53/569733853.db2.gz SZWHTSORGGBFDZ-NRFANRHFSA-N 0 0 473.533 2.420 50 0 biogenic JEAARN COCC(=O)N(C)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc(OC)ccc1OC ZINC000035947795 569734773 /nfs/dbraw/zinc/73/47/73/569734773.db2.gz WBIIYUWRGALSGC-NRFANRHFSA-N 0 0 455.511 2.495 50 0 JEAARN COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc2c(c1)OCO2)C(=O)COC ZINC000035947838 569734962 /nfs/dbraw/zinc/73/49/62/569734962.db2.gz HDEAKEOOVGVCJG-OAQYLSRUSA-N 0 0 483.521 2.223 50 0 JEAARN COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1cccs1 ZINC000035961682 569737241 /nfs/dbraw/zinc/73/72/41/569737241.db2.gz ZXMSSXNNMBTXOR-OAQYLSRUSA-N 0 0 488.585 2.372 50 0 JEAARN CN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NC3CC3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035965112 569738296 /nfs/dbraw/zinc/73/82/96/569738296.db2.gz ZHDOFDSZHMVZCK-DENIHFKCSA-N 0 0 475.505 2.277 50 0 JEAARN CC(C)C[C@H](C(=O)N1CCOCC1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000035964861 569738312 /nfs/dbraw/zinc/73/83/12/569738312.db2.gz DUXCVIYYTUMPAW-YLJYHZDGSA-N 0 0 460.962 2.406 50 0 JEAARN CCN1C2=C(C(=O)N(CCC(=O)NCCOC)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967570 569738743 /nfs/dbraw/zinc/73/87/43/569738743.db2.gz RXVWEXPRRREPPJ-GOSISDBHSA-N 0 0 454.449 2.041 50 0 JEAARN C=CCN1C2=C(C(=O)N([C@H](C)C(=O)N3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035971519 569739496 /nfs/dbraw/zinc/73/94/96/569739496.db2.gz GPLKLZISTVODOA-KUHUBIRLSA-N 0 0 478.471 2.301 50 0 JEAARN Cc1cn([C@@H]2C[C@H](n3nnc(-c4ccc(F)cc4)n3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O ZINC000096576735 569741540 /nfs/dbraw/zinc/74/15/40/569741540.db2.gz BASQKBAMCFZAPR-UFYCRDLUSA-N 0 0 492.467 2.023 50 0 JEAARN O=C(NCc1ccc2c(c1)OCO2)[C@H]1COC2(CCN(C(=O)C3CC3)CC2)N1C(=O)c1ccccc1 ZINC000035986708 569742957 /nfs/dbraw/zinc/74/29/57/569742957.db2.gz XHBNYUGUJMCHQB-OAQYLSRUSA-N 0 0 491.544 2.301 50 0 JEAARN CCOc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OCC ZINC000096791712 569743065 /nfs/dbraw/zinc/74/30/65/569743065.db2.gz PTMVBQIODGVBAI-UHFFFAOYSA-N 0 0 461.584 2.220 50 0 JEAARN Cc1cccc(C(=O)N2[C@H](C(=O)N3CCOCC3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1 ZINC000035987055 569743226 /nfs/dbraw/zinc/74/32/26/569743226.db2.gz CPOYUTUYDOHLLH-QHCPKHFHSA-N 0 0 495.551 2.466 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1cccc(C)c1 ZINC000035986936 569743260 /nfs/dbraw/zinc/74/32/60/569743260.db2.gz FZEAXONMSQNXAJ-JOCHJYFZSA-N 0 0 483.540 2.370 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1ccccc1C ZINC000035987318 569743398 /nfs/dbraw/zinc/74/33/98/569743398.db2.gz MTAMEZLXCGBEII-JOCHJYFZSA-N 0 0 483.540 2.370 50 0 JEAARN COc1cc(-c2ncc(C(=O)NCCN3CCOCC3)c(N(C)C(C)C)n2)cc(OC)c1OC ZINC000035987930 569743547 /nfs/dbraw/zinc/74/35/47/569743547.db2.gz KLXMILIQURQABG-UHFFFAOYSA-N 0 0 473.574 2.076 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc(F)c3)CC2)N1C(=O)c1cccc(OC)c1 ZINC000035990074 569743965 /nfs/dbraw/zinc/74/39/65/569743965.db2.gz OHLNLTXWHDVIMY-JOCHJYFZSA-N 0 0 499.539 2.070 50 0 JEAARN O=C(c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2)N1CCN(C(=O)c2cccnc2)CC1 ZINC000097122941 569744303 /nfs/dbraw/zinc/74/43/03/569744303.db2.gz ZXLSURILRDGGDW-LJQANCHMSA-N 0 0 452.902 2.196 50 0 JEAARN CN(C)c1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)c1 ZINC000097137292 569744428 /nfs/dbraw/zinc/74/44/28/569744428.db2.gz MAKQCAXXTVKBRB-QFIPXVFZSA-N 0 0 460.538 2.214 50 0 JEAARN O=C(c1nnn2c1CO[C@H](c1ccc(Cl)cc1)C2)N1CCN(C(=O)c2ccccn2)CC1 ZINC000097151813 569744700 /nfs/dbraw/zinc/74/47/00/569744700.db2.gz SNGZEJJOZWHTHV-IBGZPJMESA-N 0 0 452.902 2.196 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)CC2)N(CC)C(=O)N[C@H]1c1cccc(F)c1 ZINC000035992175 569744864 /nfs/dbraw/zinc/74/48/64/569744864.db2.gz RUFKWBSLAOIRIP-NRFANRHFSA-N 0 0 458.534 2.283 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000035992886 569745127 /nfs/dbraw/zinc/74/51/27/569745127.db2.gz NPFLYUVWKHQUGF-NRFANRHFSA-N 0 0 475.565 2.465 50 0 JEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(CCc2ccc(F)cc2)c1[O-] ZINC000097514680 569745342 /nfs/dbraw/zinc/74/53/42/569745342.db2.gz UDZNVZBWGOCOKO-OAQYLSRUSA-N 0 0 450.470 2.349 50 0 biogenic JEAARN COc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(C)cc2)C3)CC1 ZINC000097943646 569746384 /nfs/dbraw/zinc/74/63/84/569746384.db2.gz WLGJDTAZBMYNMT-JOCHJYFZSA-N 0 0 461.522 2.465 50 0 JEAARN COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)c1 ZINC000097943600 569746407 /nfs/dbraw/zinc/74/64/07/569746407.db2.gz TYMXUZFKSYFSLP-HSZRJFAPSA-N 0 0 475.549 2.394 50 0 JEAARN COC(=O)c1c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c(C)n1C ZINC000036006297 569747493 /nfs/dbraw/zinc/74/74/93/569747493.db2.gz UTJQEISLXLNWKF-UHFFFAOYSA-N 0 0 459.518 2.225 50 0 JEAARN COCC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(C)C ZINC000036013061 569748382 /nfs/dbraw/zinc/74/83/82/569748382.db2.gz QGPVBHHKZIHJFM-UHFFFAOYSA-N 0 0 482.581 2.480 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000036013789 569748724 /nfs/dbraw/zinc/74/87/24/569748724.db2.gz WFFFKVDHMLAGKD-OAQYLSRUSA-N 0 0 488.585 2.017 50 0 JEAARN COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCN(C)CC3)no2)c1 ZINC000036014806 569748851 /nfs/dbraw/zinc/74/88/51/569748851.db2.gz XRNVJBJBSKPEKE-QFIPXVFZSA-N 0 0 478.549 2.474 50 0 JEAARN CCN1CCN(C(=O)CCN(CCOC)C(=O)c2cc(-c3cc(OC)ccc3OC)on2)CC1 ZINC000036015192 569748981 /nfs/dbraw/zinc/74/89/81/569748981.db2.gz OUPCDSZEMHVQQK-UHFFFAOYSA-N 0 0 474.558 2.002 50 0 JEAARN COc1ccc(C(=O)N2[C@@H](C(=O)N3CCCC3)COC23CCN(C(=O)C2CCC2)CC3)cc1 ZINC000036017606 569749457 /nfs/dbraw/zinc/74/94/57/569749457.db2.gz SRXNWGOJDCNVRZ-OAQYLSRUSA-N 0 0 455.555 2.277 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1 ZINC000036017389 569749508 /nfs/dbraw/zinc/74/95/08/569749508.db2.gz MSHQTDCVHNKPKB-QFIPXVFZSA-N 0 0 487.601 2.334 50 0 JEAARN CCN1c2ccc(Br)cc2[C@@H](NC(=O)C(=O)NCCc2ccccc2OC)C1=O ZINC000098170486 569750770 /nfs/dbraw/zinc/75/07/70/569750770.db2.gz ZZKGUNKJOVXZCO-GOSISDBHSA-N 0 0 460.328 2.340 50 0 JEAARN CC(=O)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000036030051 569751445 /nfs/dbraw/zinc/75/14/45/569751445.db2.gz ZUTXZQTYDGCRJR-UHFFFAOYSA-N 0 0 462.616 2.194 50 0 JEAARN COCCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccccc2OC)CC1 ZINC000036212478 569757128 /nfs/dbraw/zinc/75/71/28/569757128.db2.gz HIHYRSIHULKBSN-JOCHJYFZSA-N 0 0 453.539 2.109 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000036227611 569757636 /nfs/dbraw/zinc/75/76/36/569757636.db2.gz FWJYJGBTUVIENA-UHFFFAOYSA-N 0 0 450.948 2.243 50 0 JEAARN O=C(/C=C/c1ccccc1)N1CCN([C@H](C(=O)NCCCN2CCOCC2)C2CCCC2)CC1 ZINC000036256040 569758848 /nfs/dbraw/zinc/75/88/48/569758848.db2.gz DWDONWSGMNHJTD-GIPLCNRYSA-N 0 0 468.642 2.241 50 0 JEAARN CCOC(=O)C1CCN(C(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)[nH]c2=O)CC1 ZINC000036314096 569761818 /nfs/dbraw/zinc/76/18/18/569761818.db2.gz KFPFTSKQXYGLCM-UHFFFAOYSA-N 0 0 473.961 2.165 50 0 JEAARN CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100577921 569765180 /nfs/dbraw/zinc/76/51/80/569765180.db2.gz 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CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@H](C)CCc4ccccc4)c(=O)c3s2)C1 ZINC000106613724 569854405 /nfs/dbraw/zinc/85/44/05/569854405.db2.gz QOALHJYSXNYQNB-MJGOQNOKSA-N 0 0 496.637 2.343 50 0 JEAARN O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000138095006 569865630 /nfs/dbraw/zinc/86/56/30/569865630.db2.gz CZOXMINWMNICNI-LEWJJULVSA-N 0 0 451.866 2.500 50 0 JEAARN COCCN(C[C@@H]1CN(C[C@@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678064 569869080 /nfs/dbraw/zinc/86/90/80/569869080.db2.gz AUXJZVHWTDSDFD-RPWUZVMVSA-N 0 0 460.546 2.193 50 0 JEAARN COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@@H]1[C@@H](C(=O)NCCN1CCOCC1)C2 ZINC000169679405 569869685 /nfs/dbraw/zinc/86/96/85/569869685.db2.gz OCCGTHSSZLNUSS-AZGAKELHSA-N 0 0 464.610 2.320 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2CC)C[C@@H]1C ZINC000169679510 569869892 /nfs/dbraw/zinc/86/98/92/569869892.db2.gz ZEMBOYWOZNTTDG-HTAPYJJXSA-N 0 0 487.601 2.334 50 0 JEAARN COCCN(C[C@@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169679946 569870017 /nfs/dbraw/zinc/87/00/17/569870017.db2.gz UURJHZWROTWNDG-GGAORHGYSA-N 0 0 464.509 2.194 50 0 JEAARN COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC ZINC000169680260 569870369 /nfs/dbraw/zinc/87/03/69/569870369.db2.gz SURQRPDWGSTJIV-XMSQKQJNSA-N 0 0 478.611 2.217 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3F)NC(=O)N2CC)C[C@@H]1C ZINC000169681948 569870955 /nfs/dbraw/zinc/87/09/55/569870955.db2.gz MVBPTPYBOOIDLC-HRAATJIYSA-N 0 0 475.565 2.465 50 0 JEAARN CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4cccnc4)C3)c(C)cc2NC1=O ZINC000169683871 569871185 /nfs/dbraw/zinc/87/11/85/569871185.db2.gz XJFSKQJBPCTDOM-IEBWSBKVSA-N 0 0 472.567 2.217 50 0 JEAARN CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccco4)C3)c(C)cc2NC1=O ZINC000169683911 569871199 /nfs/dbraw/zinc/87/11/99/569871199.db2.gz JLACSNMNXLKHKQ-QAPCUYQASA-N 0 0 461.540 2.415 50 0 JEAARN CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C2=C1C(=O)OC2 ZINC000169758169 569871891 /nfs/dbraw/zinc/87/18/91/569871891.db2.gz IJMRDBCCCLZBIU-QFIPXVFZSA-N 0 0 451.479 2.288 50 0 JEAARN COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC[C@@H]5CCCO5)CC4)c3CO2)cc1 ZINC000169759041 569872267 /nfs/dbraw/zinc/87/22/67/569872267.db2.gz AECKUTQLHUPBCZ-UNMCSNQZSA-N 0 0 468.554 2.311 50 0 JEAARN CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)NCc2cccc(OC)c2)C2=C1C(=O)OC2 ZINC000169759025 569872295 /nfs/dbraw/zinc/87/22/95/569872295.db2.gz GVLBGSLJNRHYMU-QFIPXVFZSA-N 0 0 451.479 2.288 50 0 JEAARN Cc1ccc([C@@H]2NC(=O)N(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C3=C2C(=O)OC3)cc1 ZINC000169764795 569872384 /nfs/dbraw/zinc/87/23/84/569872384.db2.gz CKBAIWNNLKVBRZ-QHCPKHFHSA-N 0 0 464.497 2.360 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1 ZINC000169793351 569872555 /nfs/dbraw/zinc/87/25/55/569872555.db2.gz BZEQKYVABXXQGE-VAMGGRTRSA-N 0 0 476.570 2.084 50 0 JEAARN Cc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@@H](C)O2 ZINC000169794946 569872688 /nfs/dbraw/zinc/87/26/88/569872688.db2.gz ASRHGQUMQGERDB-VQIMIIECSA-N 0 0 457.552 2.492 50 0 JEAARN CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1 ZINC000170624455 569873260 /nfs/dbraw/zinc/87/32/60/569873260.db2.gz GLJQKVQCCNDBOJ-ZWKOTPCHSA-N 0 0 455.559 2.249 50 0 JEAARN COc1ccc(OC[C@H](O)Cn2c(SCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000170624514 569873365 /nfs/dbraw/zinc/87/33/65/569873365.db2.gz RTXQURVAEQVUAF-QGZVFWFLSA-N 0 0 482.562 2.175 50 0 JEAARN COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)NCCn2ccc3ccc(F)cc32)C1=O ZINC000170625280 569873418 /nfs/dbraw/zinc/87/34/18/569873418.db2.gz DYXFERUZQAHXRG-IBGZPJMESA-N 0 0 452.486 2.458 50 0 JEAARN Cc1nc2ncc3c(=O)n(CC(=O)NCCn4ccc5ccc(Br)cc54)ccc3n2n1 ZINC000170624905 569873422 /nfs/dbraw/zinc/87/34/22/569873422.db2.gz XVKMPCDJBFAKJN-UHFFFAOYSA-N 0 0 480.326 2.281 50 0 JEAARN COc1ccc(CNC(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1OC ZINC000170625208 569873436 /nfs/dbraw/zinc/87/34/36/569873436.db2.gz PDHTZQVCDQHXTF-IBGZPJMESA-N 0 0 450.495 2.355 50 0 biogenic JEAARN CSCC[C@H]1NC(=O)c2cc(NC(=O)CCCn3c(C)cc(O)cc3=O)ccc2NC1=O ZINC000206242381 569874604 /nfs/dbraw/zinc/87/46/04/569874604.db2.gz LQXJEROVNDKZCG-GOSISDBHSA-N 0 0 458.540 2.085 50 0 JEAARN CSCC[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn21 ZINC000206253240 569874660 /nfs/dbraw/zinc/87/46/60/569874660.db2.gz MBRVZXKATXUSBT-DLBZAZTESA-N 0 0 452.540 2.171 50 0 JEAARN CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000225392649 569994723 /nfs/dbraw/zinc/99/47/23/569994723.db2.gz WUWCOQLLQAOJHM-HOTGVXAUSA-N 0 0 461.950 2.286 50 0 JEAARN CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000225392604 569994732 /nfs/dbraw/zinc/99/47/32/569994732.db2.gz WUWCOQLLQAOJHM-CVEARBPZSA-N 0 0 461.950 2.286 50 0 JEAARN O=C(CC[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000225413664 569995591 /nfs/dbraw/zinc/99/55/91/569995591.db2.gz HSPSTJBJNZYXRG-AOIWGVFYSA-N 0 0 468.941 2.348 50 0 biogenic JEAARN C[C@@H]1CN(C[C@H]2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)C[C@@H](C)O1 ZINC000229656535 570040922 /nfs/dbraw/zinc/04/09/22/570040922.db2.gz XXZXAYPPVORBRQ-RBSFLKMASA-N 0 0 495.461 2.115 50 0 JEAARN COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@H]1[C@H](C(=O)NCCCN1CCOCC1)C2 ZINC000230137981 570045701 /nfs/dbraw/zinc/04/57/01/570045701.db2.gz NTYSCHYGOKXVTA-RSXGOPAZSA-N 0 0 464.610 2.401 50 0 JEAARN COC(=O)c1cnc2c(Cl)c(Cl)ccc2c1Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)cc1 ZINC000238882113 570047129 /nfs/dbraw/zinc/04/71/29/570047129.db2.gz CJIALWJKWYIUOU-XIRKIXBGSA-N 0 0 566.394 2.394 50 0 JEAARN CC(=O)N[C@@H]1[C@H](OCc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000239046914 570048824 /nfs/dbraw/zinc/04/88/24/570048824.db2.gz FZEZXFVPNMODOH-FDKIHUSFSA-N 0 0 506.335 2.166 50 0 JEAARN CCOC(=O)C1=C(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)NC(=O)N[C@H]1CC ZINC000240551645 570053071 /nfs/dbraw/zinc/05/30/71/570053071.db2.gz GVCRKEFIDNXTOT-JXFKEZNVSA-N 0 0 456.543 2.175 50 0 JEAARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1 ZINC000245237727 570057375 /nfs/dbraw/zinc/05/73/75/570057375.db2.gz SWEILBMTDATQKT-SOLBZPMBSA-N 0 0 494.643 2.250 50 0 JEAARN CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)C1 ZINC000245245646 570059030 /nfs/dbraw/zinc/05/90/30/570059030.db2.gz FNIAUSLCKQCOJO-AEFFLSMTSA-N 0 0 480.594 2.009 50 0 JEAARN CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000245309018 570062863 /nfs/dbraw/zinc/06/28/63/570062863.db2.gz AAVYRFFKXARFRU-VMBXEPDQSA-N 0 0 479.643 2.207 50 0 JEAARN C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000245325952 570064473 /nfs/dbraw/zinc/06/44/73/570064473.db2.gz IELZRDWZZNFRMY-MPHVSXRFSA-N 0 0 460.317 2.295 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3F)NC(=O)N2CC)C[C@H]1C ZINC000245328305 570065783 /nfs/dbraw/zinc/06/57/83/570065783.db2.gz MVBPTPYBOOIDLC-IIBYNOLFSA-N 0 0 475.565 2.465 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(F)c3)NC(=O)N2C)C[C@H]1C ZINC000245328735 570065959 /nfs/dbraw/zinc/06/59/59/570065959.db2.gz PDHXIOUPOWAQJQ-FOIQADDNSA-N 0 0 461.538 2.075 50 0 JEAARN O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)N[C@H]1CCSc2ccc(Cl)cc21 ZINC000247765985 570069415 /nfs/dbraw/zinc/06/94/15/570069415.db2.gz KPZCILVYMAKUFD-KJGCVMFHSA-N 0 0 458.005 2.401 50 0 JEAARN CC(=O)N[C@@H]1[C@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000247957544 570071737 /nfs/dbraw/zinc/07/17/37/570071737.db2.gz UBTBEMLSCQKAMX-RSJGLCBASA-N 0 0 450.315 2.131 50 0 biogenic JEAARN CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nc(N)cc(N)n2)c2ccccc2)cc1 ZINC000252494773 570082144 /nfs/dbraw/zinc/08/21/44/570082144.db2.gz OEIFCHRNHSKCBR-GOSISDBHSA-N 0 0 458.569 2.411 50 0 JEAARN O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NC1Cc2ccccc2C1 ZINC000252505786 570082384 /nfs/dbraw/zinc/08/23/84/570082384.db2.gz VTTBKWWOMUABQL-UHFFFAOYSA-N 0 0 482.584 2.337 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000252666029 570090769 /nfs/dbraw/zinc/09/07/69/570090769.db2.gz AGKYLFXZUPCZAQ-HXUWFJFHSA-N 0 0 484.555 2.404 50 0 JEAARN COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252670778 570092206 /nfs/dbraw/zinc/09/22/06/570092206.db2.gz LRHWXQGOQPQMOR-HSZRJFAPSA-N 0 0 494.569 2.442 50 0 JEAARN CCN1c2ccccc2C(=c2sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000252672279 570092783 /nfs/dbraw/zinc/09/27/83/570092783.db2.gz PUPZGHGMGAWOBN-FQEVSTJZSA-N 0 0 459.527 2.145 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000252677767 570094074 /nfs/dbraw/zinc/09/40/74/570094074.db2.gz ZTFWHGJFDYRARV-OAQYLSRUSA-N 0 0 482.514 2.325 50 0 JEAARN O=C(NCc1ccncc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000253370680 570095290 /nfs/dbraw/zinc/09/52/90/570095290.db2.gz UTCUZZKRJGMZQO-SXLOBPIMSA-N 0 0 457.552 2.491 50 0 JEAARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCN(C)CC3)[C@@H]21 ZINC000253397666 570095998 /nfs/dbraw/zinc/09/59/98/570095998.db2.gz BORTYVWDUWLHLP-XMMPIXPASA-N 0 0 478.549 2.373 50 0 biogenic JEAARN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253498248 570100666 /nfs/dbraw/zinc/10/06/66/570100666.db2.gz KCBQIKCDXRJHOS-UHZRXMQZSA-N 0 0 493.292 2.455 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000254783853 570106180 /nfs/dbraw/zinc/10/61/80/570106180.db2.gz YYAUPYBGVGHSGW-HXUWFJFHSA-N 0 0 454.504 2.327 50 0 JEAARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C(=O)N3CCOCC3)[C@H]2CO)cc1OC ZINC000257357446 570153620 /nfs/dbraw/zinc/15/36/20/570153620.db2.gz ODPYRBGZSYCQIV-UMEGOILYSA-N 0 0 471.550 2.493 50 0 JEAARN COc1c2c(c(S(=O)(=O)NCCSc3ccccc3)c3c1C(=O)N(C)CC3)OCO2 ZINC000263585912 570171464 /nfs/dbraw/zinc/17/14/64/570171464.db2.gz NUBULWKZRUWRHT-UHFFFAOYSA-N 0 0 450.538 2.123 50 0 biogenic JEAARN Cc1ccc(-c2nn3ccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3c2CO)cc1 ZINC000263615087 570172632 /nfs/dbraw/zinc/17/26/32/570172632.db2.gz AMPHCIMFQPFHFE-UHFFFAOYSA-N 0 0 475.524 2.452 50 0 JEAARN O=C(NC[C@@H]1CCCO1)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616366 570173023 /nfs/dbraw/zinc/17/30/23/570173023.db2.gz IHSSDXBUWXSUTR-SIKLNZKXSA-N 0 0 458.538 2.131 50 0 JEAARN O=S(=O)(c1ccccc1)N1CCN(Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 ZINC000263616769 570173050 /nfs/dbraw/zinc/17/30/50/570173050.db2.gz KKZABJRXKGGQIJ-JOCHJYFZSA-N 0 0 457.531 2.195 50 0 JEAARN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2nc(NC(=O)c3ccoc3C)sc2C(=O)C1 ZINC000299756587 570174133 /nfs/dbraw/zinc/17/41/33/570174133.db2.gz FFWJBQLCGLFJAE-YPMHNXCESA-N 0 0 465.553 2.453 50 0 JEAARN COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1n[nH]c3ccc(C)cc31)CC2 ZINC000299756295 570174160 /nfs/dbraw/zinc/17/41/60/570174160.db2.gz FZUAANGGQOBGCM-QGZVFWFLSA-N 0 0 494.548 2.466 50 0 JEAARN CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NC[C@@H]2COc3ccccc3O2)c1=O ZINC000299758505 570174390 /nfs/dbraw/zinc/17/43/90/570174390.db2.gz LVDPBLQDYSGAHP-LJQANCHMSA-N 0 0 461.518 2.411 50 0 JEAARN COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2ccoc2)CC3)c1 ZINC000299761282 570174681 /nfs/dbraw/zinc/17/46/81/570174681.db2.gz UMSXKHKZTBUHDD-UHFFFAOYSA-N 0 0 451.479 2.087 50 0 JEAARN CCCN(CC1CC1)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)[C@H]1CCCO1)C2 ZINC000299763861 570174925 /nfs/dbraw/zinc/17/49/25/570174925.db2.gz FUNZOFVMSFDIRA-MRXNPFEDSA-N 0 0 470.613 2.409 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cc(F)ccc1F)CC2 ZINC000299765320 570175216 /nfs/dbraw/zinc/17/52/16/570175216.db2.gz FMKLQGUDAJGXFK-UHFFFAOYSA-N 0 0 471.508 2.210 50 0 JEAARN O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCC[C@@H](CO)C1 ZINC000299774528 570176147 /nfs/dbraw/zinc/17/61/47/570176147.db2.gz DSPXWRGWGQNBKF-IBVKSMDESA-N 0 0 465.550 2.168 50 0 JEAARN O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NC[C@H]1COc3ccccc3O1)C2)c1ccncc1 ZINC000299782103 570176494 /nfs/dbraw/zinc/17/64/94/570176494.db2.gz GRNWWTDBKWSGRY-CABCVRRESA-N 0 0 464.503 2.492 50 0 JEAARN COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000005339606 574412506 /nfs/dbraw/zinc/41/25/06/574412506.db2.gz SEBFKMXJBCUCAI-GATIMQMVSA-N 0 0 482.441 2.363 50 0 aggregator,endogenous,in-man JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000000648960 193874322 /nfs/dbraw/zinc/87/43/22/193874322.db2.gz QKUFRJHTOWEMHR-ZMUHTPIZSA-N 0 0 454.527 2.462 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000000648963 193874515 /nfs/dbraw/zinc/87/45/15/193874515.db2.gz QKUFRJHTOWEMHR-OLROSQPISA-N 0 0 454.527 2.462 50 0 JEAARN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c(C)c1 ZINC000000667298 193886010 /nfs/dbraw/zinc/88/60/10/193886010.db2.gz ZQQSDAFZRFIHLW-UHFFFAOYSA-N 0 0 465.597 2.493 50 0 JEAARN COc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1 ZINC000000667004 193886233 /nfs/dbraw/zinc/88/62/33/193886233.db2.gz JCUYUFMHOGBQDV-UHFFFAOYSA-N 0 0 483.525 2.361 50 0 JEAARN Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 ZINC000000677506 193892881 /nfs/dbraw/zinc/89/28/81/193892881.db2.gz VVNNQZMQMRRSMX-UHFFFAOYSA-N 0 0 452.327 2.069 50 0 biogenic JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000724087 193907048 /nfs/dbraw/zinc/90/70/48/193907048.db2.gz YYAUPYBGVGHSGW-ZMUHTPIZSA-N 0 0 454.504 2.327 50 0 JEAARN COc1ccc(N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000864128 193931612 /nfs/dbraw/zinc/93/16/12/193931612.db2.gz AJHRUKQFPLHGCQ-KRWDZBQOSA-N 0 0 461.540 2.095 50 0 JEAARN O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NN1CC(=O)N(c2ccccc2)CC1=O ZINC000001036547 194007047 /nfs/dbraw/zinc/00/70/47/194007047.db2.gz PBZHZJAXFAPWMI-UHFFFAOYSA-N 0 0 457.899 2.389 50 0 JEAARN O=C(CSc1nnc(-c2ccccc2)o1)NN1CC(=O)N(c2cccc(Cl)c2)CC1=O ZINC000001036548 194007080 /nfs/dbraw/zinc/00/70/80/194007080.db2.gz IKMXLEZUEKWCCC-UHFFFAOYSA-N 0 0 457.899 2.389 50 0 JEAARN COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000001018566 194004185 /nfs/dbraw/zinc/00/41/85/194004185.db2.gz CUNIUPZICDUDBL-WLRTZDKTSA-N 0 0 474.285 2.219 50 0 JEAARN COc1ccc(C(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1 ZINC000001066487 194014384 /nfs/dbraw/zinc/01/43/84/194014384.db2.gz ZZQXFQFTAOZVEL-SFHVURJKSA-N 0 0 456.524 2.271 50 0 JEAARN COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1 ZINC000001066319 194014526 /nfs/dbraw/zinc/01/45/26/194014526.db2.gz LSSRDRNYPARIGS-QGZVFWFLSA-N 0 0 459.503 2.157 50 0 JEAARN COc1ccc(S(=O)(=O)n2c3ccccc3n(S(=O)(=O)c3ccc(OC)cc3)c2=O)cc1 ZINC000001089649 194021683 /nfs/dbraw/zinc/02/16/83/194021683.db2.gz WPLKQUJNEKRTMS-UHFFFAOYSA-N 0 0 474.516 2.294 50 0 JEAARN Cn1c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)cc2n(C)c1=O ZINC000001102743 194024595 /nfs/dbraw/zinc/02/45/95/194024595.db2.gz JSGRVVVZJVIMJS-VXLYETTFSA-N 0 0 480.502 2.323 50 0 JEAARN CNC(=O)C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1 ZINC000001078085 194019024 /nfs/dbraw/zinc/01/90/24/194019024.db2.gz YAVJRIJMJYMBIE-HNNXBMFYSA-N 0 0 479.331 2.371 50 0 JEAARN CCn1c(=O)c2cc(I)ccc2nc1S[C@@H](C)C(=O)N1CCOCC1 ZINC000001114757 194029062 /nfs/dbraw/zinc/02/90/62/194029062.db2.gz QEJUOXFUXNJRNU-NSHDSACASA-N 0 0 473.336 2.360 50 0 JEAARN CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC ZINC000001134833 194041227 /nfs/dbraw/zinc/04/12/27/194041227.db2.gz DUQSIDSSIZGNDW-GHXNOFRVSA-N 0 0 490.319 2.271 50 0 JEAARN O=C(c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000001134521 194041266 /nfs/dbraw/zinc/04/12/66/194041266.db2.gz SUQDZNFHOMXHFC-ROUUACIJSA-N 0 0 488.496 2.468 50 0 JEAARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000001135035 194041574 /nfs/dbraw/zinc/04/15/74/194041574.db2.gz LGXZUNFXQFANRH-UHFFFAOYSA-N 0 0 463.515 2.442 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000001202319 194068826 /nfs/dbraw/zinc/06/88/26/194068826.db2.gz UWSNWSDNONTTKQ-USUABIMMSA-N 0 0 467.547 2.466 50 0 JEAARN COc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2C[C@H](O)c2ccccc2)cc1OC ZINC000001444550 194122209 /nfs/dbraw/zinc/12/22/09/194122209.db2.gz PACZZEGCIQXKKV-SFHVURJKSA-N 0 0 475.505 2.104 50 0 JEAARN COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000001746789 194133584 /nfs/dbraw/zinc/13/35/84/194133584.db2.gz VYKBYTQQSGZZKC-SFQUDFHCSA-N 0 0 461.521 2.408 50 0 JEAARN COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000001757652 194134756 /nfs/dbraw/zinc/13/47/56/194134756.db2.gz SEBFKMXJBCUCAI-KMRPREKFSA-N 0 0 482.441 2.363 50 0 in-man JEAARN Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1C ZINC000001859533 194150595 /nfs/dbraw/zinc/15/05/95/194150595.db2.gz GQAZQRRHFHLMQU-NRFANRHFSA-N 0 0 458.396 2.282 50 0 JEAARN O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1F ZINC000001899656 194153666 /nfs/dbraw/zinc/15/36/66/194153666.db2.gz XWHLZLNFXFXPLA-LJQANCHMSA-N 0 0 482.777 2.458 50 0 JEAARN C[C@@H]1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C[C@@H](C)O1 ZINC000002265176 194158879 /nfs/dbraw/zinc/15/88/79/194158879.db2.gz KJEFGOOESDWVPD-VXGBXAGGSA-N 0 0 452.342 2.402 50 0 JEAARN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002492175 194161880 /nfs/dbraw/zinc/16/18/80/194161880.db2.gz XJZNNQWYURQFTL-XHDPSFHLSA-N 0 0 492.550 2.282 50 0 JEAARN Cc1cc(C)n2c(nnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000002628190 194162767 /nfs/dbraw/zinc/16/27/67/194162767.db2.gz PDDXDBGCCXRJGU-UHFFFAOYSA-N 0 0 481.003 2.020 50 0 JEAARN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1 ZINC000002642801 194162908 /nfs/dbraw/zinc/16/29/08/194162908.db2.gz LKWGBICQEAONDD-HOTGVXAUSA-N 0 0 471.004 2.173 50 0 JEAARN COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000002918866 194169169 /nfs/dbraw/zinc/16/91/69/194169169.db2.gz BRRVYUJUMXRSLS-VWLOTQADSA-N 0 0 464.474 2.284 50 0 biogenic JEAARN COC(=O)CNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C ZINC000002925728 194171466 /nfs/dbraw/zinc/17/14/66/194171466.db2.gz XLSUIZFNMDLLGF-UHFFFAOYSA-N 0 0 482.440 2.327 50 0 JEAARN CCN(CCCNC(=O)CNC(=O)Cn1cnc2sc(C)cc2c1=O)c1cccc(C)c1 ZINC000002943262 194175468 /nfs/dbraw/zinc/17/54/68/194175468.db2.gz VLXXFBRWIVGTTM-UHFFFAOYSA-N 0 0 455.584 2.224 50 0 JEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCc1ccc(OC)cc1)c2=O ZINC000002952076 194177874 /nfs/dbraw/zinc/17/78/74/194177874.db2.gz HIPRLZAWRGXMHR-UHFFFAOYSA-N 0 0 453.495 2.362 50 0 JEAARN COCCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1 ZINC000003013439 194206926 /nfs/dbraw/zinc/20/69/26/194206926.db2.gz WYDFWLJYPNPMSX-NQIIRXRSSA-N 0 0 487.560 2.496 50 0 JEAARN CCOC(=O)[C@](NNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000003103156 194225787 /nfs/dbraw/zinc/22/57/87/194225787.db2.gz QJYWBLNSHWHECQ-GOSISDBHSA-N 0 0 459.446 2.030 50 0 JEAARN Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 ZINC000003050232 194218878 /nfs/dbraw/zinc/21/88/78/194218878.db2.gz IDBJPOVZMKNRGB-UHFFFAOYSA-N 0 0 451.552 2.226 50 0 JEAARN O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N[C@H]1CCCc2ccccc21 ZINC000003221313 194242389 /nfs/dbraw/zinc/24/23/89/194242389.db2.gz RZDCFVZJXLAZJN-IBGZPJMESA-N 0 0 478.592 2.049 50 0 JEAARN Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12 ZINC000003234404 194246531 /nfs/dbraw/zinc/24/65/31/194246531.db2.gz SBKOGXUIQUZMHO-UHFFFAOYSA-N 0 0 458.492 2.140 50 0 JEAARN CC(C)C[C@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O ZINC000003256329 194253407 /nfs/dbraw/zinc/25/34/07/194253407.db2.gz TVQXAZNKKDPOIL-GOSISDBHSA-N 0 0 450.447 2.454 50 0 JEAARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 ZINC000003257631 194253797 /nfs/dbraw/zinc/25/37/97/194253797.db2.gz YNFKFTQWCBXILI-UHFFFAOYSA-N 0 0 481.578 2.338 50 0 JEAARN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccco1 ZINC000003289557 194266354 /nfs/dbraw/zinc/26/63/54/194266354.db2.gz CKOGPMIECZQBAZ-UHFFFAOYSA-N 0 0 472.475 2.325 50 0 JEAARN CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O ZINC000003314649 194278033 /nfs/dbraw/zinc/27/80/33/194278033.db2.gz FFFXOELLFRXPEF-XOBRGWDASA-N 0 0 468.959 2.420 50 0 JEAARN CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000003302956 194273510 /nfs/dbraw/zinc/27/35/10/194273510.db2.gz PXSTVZJAXLFGGT-QGZVFWFLSA-N 0 0 472.441 2.453 50 0 JEAARN CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000003302954 194273564 /nfs/dbraw/zinc/27/35/64/194273564.db2.gz PXSTVZJAXLFGGT-KRWDZBQOSA-N 0 0 472.441 2.453 50 0 JEAARN COC(=O)[C@H]1Cc2ccccc2CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003314319 194277778 /nfs/dbraw/zinc/27/77/78/194277778.db2.gz ULYNWBNYZVJQME-HXUWFJFHSA-N 0 0 475.592 2.004 50 0 JEAARN COC(=O)[C@@H]1Cc2ccccc2CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003314320 194277865 /nfs/dbraw/zinc/27/78/65/194277865.db2.gz ULYNWBNYZVJQME-FQEVSTJZSA-N 0 0 475.592 2.004 50 0 JEAARN CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl ZINC000003318708 194279985 /nfs/dbraw/zinc/27/99/85/194279985.db2.gz VJQRSFDWJMXGPZ-UHFFFAOYSA-N 0 0 452.916 2.181 50 0 JEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1 ZINC000003323829 194282069 /nfs/dbraw/zinc/28/20/69/194282069.db2.gz ZSGHIUVYLVNFEU-KRWDZBQOSA-N 0 0 472.475 2.245 50 0 JEAARN O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003325264 194282599 /nfs/dbraw/zinc/28/25/99/194282599.db2.gz VPNFENMNZSSBQW-FQEVSTJZSA-N 0 0 473.551 2.086 50 0 JEAARN O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1 ZINC000003332692 194286407 /nfs/dbraw/zinc/28/64/07/194286407.db2.gz VCXQRFYSSQSWFP-UHFFFAOYSA-N 0 0 459.362 2.277 50 0 JEAARN Cc1c(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc2nc3n(c(=O)c12)CCC3 ZINC000003337039 194288678 /nfs/dbraw/zinc/28/86/78/194288678.db2.gz ZXRHGCQPWCNKGN-UHFFFAOYSA-N 0 0 486.598 2.104 50 0 JEAARN COc1cccc(-n2c(S[C@@H](C)C(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000003341362 194290707 /nfs/dbraw/zinc/29/07/07/194290707.db2.gz UOVANXPNBNKYHS-ZDUSSCGKSA-N 0 0 461.569 2.159 50 0 JEAARN O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000003346044 194293124 /nfs/dbraw/zinc/29/31/24/194293124.db2.gz TZYQLWZAARKFJE-QGZVFWFLSA-N 0 0 485.459 2.483 50 0 JEAARN COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1 ZINC000003363182 194301555 /nfs/dbraw/zinc/30/15/55/194301555.db2.gz IFVLBZRXVWFNKU-UHFFFAOYSA-N 0 0 473.584 2.405 50 0 JEAARN C[C@@H]1CCCC[C@H]1n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1 ZINC000003359087 194299453 /nfs/dbraw/zinc/29/94/53/194299453.db2.gz DOLXLUJRDMTXBB-UKRRQHHQSA-N 0 0 469.571 2.046 50 0 JEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CCCc2ccccc21 ZINC000003376817 194308066 /nfs/dbraw/zinc/30/80/66/194308066.db2.gz WVNBIOWVQKSDNF-QFIPXVFZSA-N 0 0 455.580 2.494 50 0 JEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCCc2ccccc21 ZINC000003376820 194308108 /nfs/dbraw/zinc/30/81/08/194308108.db2.gz WVNBIOWVQKSDNF-JOCHJYFZSA-N 0 0 455.580 2.494 50 0 JEAARN CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nnc1-c1ccco1 ZINC000003405652 194313695 /nfs/dbraw/zinc/31/36/95/194313695.db2.gz YBVQXQSLWPCFAR-UHFFFAOYSA-N 0 0 475.596 2.492 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc43)CC2)cc1 ZINC000003409399 194315041 /nfs/dbraw/zinc/31/50/41/194315041.db2.gz JUQUBNXAZWHSQB-UHFFFAOYSA-N 0 0 454.552 2.433 50 0 JEAARN CCCN(C(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003410245 194315244 /nfs/dbraw/zinc/31/52/44/194315244.db2.gz VVWPFGNHNQUXLS-UHFFFAOYSA-N 0 0 488.548 2.262 50 0 JEAARN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)N[C@H](C)c1ccccc1 ZINC000003415956 194316983 /nfs/dbraw/zinc/31/69/83/194316983.db2.gz ADORDXNLXKCCNF-ZHRRBRCNSA-N 0 0 476.551 2.181 50 0 JEAARN CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCc4ccccc4C3)nc(C3CC3)nc21 ZINC000003386352 194310701 /nfs/dbraw/zinc/31/07/01/194310701.db2.gz MSJPUVVCWIZZJO-UHFFFAOYSA-N 0 0 465.579 2.455 50 0 JEAARN COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O ZINC000003423242 194319464 /nfs/dbraw/zinc/31/94/64/194319464.db2.gz DVSUGTZISUPTEY-HSZRJFAPSA-N 0 0 470.551 2.226 50 0 JEAARN CN(C(=O)Cn1c2ccccc2nc1C(C)(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003429060 194321425 /nfs/dbraw/zinc/32/14/25/194321425.db2.gz YITCXCVMGYLCTR-UHFFFAOYSA-N 0 0 460.538 2.477 50 0 JEAARN CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2c1C ZINC000003431431 194322335 /nfs/dbraw/zinc/32/23/35/194322335.db2.gz ZNPREABGZKYWOR-GFCCVEGCSA-N 0 0 457.599 2.222 50 0 JEAARN NC(=O)c1cc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)cc(C(N)=O)c1 ZINC000003444583 194326721 /nfs/dbraw/zinc/32/67/21/194326721.db2.gz YUCHBOVJQIUNSV-UHFFFAOYSA-N 0 0 454.664 2.096 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2N)c1 ZINC000003449748 194328565 /nfs/dbraw/zinc/32/85/65/194328565.db2.gz AAVKPWBJLLZQAY-UHFFFAOYSA-N 0 0 486.623 2.371 50 0 JEAARN COc1cc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc(OC)c1OC ZINC000003453051 194329519 /nfs/dbraw/zinc/32/95/19/194329519.db2.gz FXYMEVCCPFYELM-SNVBAGLBSA-N 0 0 470.400 2.430 50 0 JEAARN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O ZINC000003462643 194330776 /nfs/dbraw/zinc/33/07/76/194330776.db2.gz FUVNFWWOKCKCPC-OAQYLSRUSA-N 0 0 458.858 2.227 50 0 JEAARN C[C@H](OC(=O)c1cccc(I)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003520928 194334842 /nfs/dbraw/zinc/33/48/42/194334842.db2.gz BYECLXMGUSYKLK-JTQLQIEISA-N 0 0 474.276 2.123 50 0 JEAARN CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(CC(C)C)nc21 ZINC000003543524 194336416 /nfs/dbraw/zinc/33/64/16/194336416.db2.gz NHTQRRQRJIAVMT-UHFFFAOYSA-N 0 0 499.593 2.236 50 0 JEAARN CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccccc1 ZINC000003558583 194337650 /nfs/dbraw/zinc/33/76/50/194337650.db2.gz OMSGUDKKIOMEDB-IBGZPJMESA-N 0 0 461.430 2.430 50 0 JEAARN Nn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC(F)F)cc1 ZINC000003565357 194337806 /nfs/dbraw/zinc/33/78/06/194337806.db2.gz SSKAIXMIPHPVNF-UHFFFAOYSA-N 0 0 492.464 2.472 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1 ZINC000003571145 194338178 /nfs/dbraw/zinc/33/81/78/194338178.db2.gz VSGZWWJRNBZIGL-UHFFFAOYSA-N 0 0 475.748 2.266 50 0 JEAARN Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000003620303 194341667 /nfs/dbraw/zinc/34/16/67/194341667.db2.gz TXLPUBSTTXHQRR-UHFFFAOYSA-N 0 0 452.942 2.428 50 0 JEAARN Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O ZINC000003956773 194367333 /nfs/dbraw/zinc/36/73/33/194367333.db2.gz SNKWLBSAKXIYKF-XUVXKRRUSA-N 0 0 450.447 2.215 50 0 JEAARN COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2cc1OC ZINC000004003890 194368763 /nfs/dbraw/zinc/36/87/63/194368763.db2.gz JNFKVZRHCFFHIM-UHFFFAOYSA-N 0 0 486.956 2.408 50 0 JEAARN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1 ZINC000004004175 194368966 /nfs/dbraw/zinc/36/89/66/194368966.db2.gz NFGXUNCSLCQCGJ-UHFFFAOYSA-N 0 0 459.458 2.405 50 0 aggregator JEAARN CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC ZINC000004004658 194369049 /nfs/dbraw/zinc/36/90/49/194369049.db2.gz RBFTYQHWZXXCHR-UHFFFAOYSA-N 0 0 485.537 2.253 50 0 JEAARN COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O ZINC000004035768 194371514 /nfs/dbraw/zinc/37/15/14/194371514.db2.gz LBXTYUXNHZVUJL-UHFFFAOYSA-N 0 0 480.565 2.352 50 0 JEAARN COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC ZINC000004035431 194371599 /nfs/dbraw/zinc/37/15/99/194371599.db2.gz RQMKVOUAUHXPME-UHFFFAOYSA-N 0 0 460.552 2.136 50 0 JEAARN COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1 ZINC000004056331 194372690 /nfs/dbraw/zinc/37/26/90/194372690.db2.gz ZNRLYGWSTRSOLN-UHFFFAOYSA-N 0 0 482.606 2.331 50 0 JEAARN Cc1ccc(-n2c(=O)/c(=C3/Sc4ccccc4N3C)s/c2=C2/C(=O)N(C)C(=S)N2C)cc1 ZINC000004063587 194373710 /nfs/dbraw/zinc/37/37/10/194373710.db2.gz VSWQCBXJGDXNED-SVJWQLCWSA-N 0 0 480.640 2.312 50 0 JEAARN Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000004058296 194373817 /nfs/dbraw/zinc/37/38/17/194373817.db2.gz VKSJZRFESIUMIJ-UHFFFAOYSA-N 0 0 470.624 2.290 50 0 JEAARN CCOC(=O)N1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1 ZINC000004076642 194374927 /nfs/dbraw/zinc/37/49/27/194374927.db2.gz WAXMIGLWGCOYGN-SFHVURJKSA-N 0 0 489.579 2.012 50 0 JEAARN CCn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000004103972 194378091 /nfs/dbraw/zinc/37/80/91/194378091.db2.gz BROFOIXAOHLDRH-UHFFFAOYSA-N 0 0 461.565 2.034 50 0 JEAARN C[C@H]1C[C@H](C)CN(C(=O)Cn2c3ccsc3c(=O)n(CCC(=O)NCc3ccco3)c2=O)C1 ZINC000004148707 194381589 /nfs/dbraw/zinc/38/15/89/194381589.db2.gz FMORKBQDGGQFAZ-HOTGVXAUSA-N 0 0 472.567 2.029 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1 ZINC000004197276 194383757 /nfs/dbraw/zinc/38/37/57/194383757.db2.gz OKJGXHAIWZFTCZ-IAGOWNOFSA-N 0 0 485.562 2.499 50 0 JEAARN Cc1ccc(S(=O)(=O)N(C)CCOCCOCCN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004257912 194386158 /nfs/dbraw/zinc/38/61/58/194386158.db2.gz UYCDNFGZGYTADP-UHFFFAOYSA-N 0 0 484.640 2.278 50 0 JEAARN CN1C(=O)N(C)C(=O)C2(Cc3c(=O)n4ccccc4nc3N3CC[C@@H](Cc4ccccc4)C[C@@H]32)C1=O ZINC000004282766 194387057 /nfs/dbraw/zinc/38/70/57/194387057.db2.gz OJURCAKFEDVFOL-AZUAARDMSA-N 0 0 485.544 2.115 50 0 JEAARN Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C ZINC000004195585 194383447 /nfs/dbraw/zinc/38/34/47/194383447.db2.gz SHTWVMAEAUODLW-GOSISDBHSA-N 0 0 495.623 2.118 50 0 JEAARN CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1 ZINC000004195644 194383509 /nfs/dbraw/zinc/38/35/09/194383509.db2.gz RSPNJAFQVFNHKS-UHFFFAOYSA-N 0 0 467.588 2.286 50 0 JEAARN O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000008451857 194451334 /nfs/dbraw/zinc/45/13/34/194451334.db2.gz HJUQDFFXJYJXLH-AWEZNQCLSA-N 0 0 461.927 2.365 50 0 JEAARN COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000008601433 194466921 /nfs/dbraw/zinc/46/69/21/194466921.db2.gz VSKKGLJVAIUBPT-GOSISDBHSA-N 0 0 462.549 2.340 50 0 JEAARN COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000008601432 194467041 /nfs/dbraw/zinc/46/70/41/194467041.db2.gz VSKKGLJVAIUBPT-SFHVURJKSA-N 0 0 462.549 2.340 50 0 JEAARN CNC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000009056352 194513623 /nfs/dbraw/zinc/51/36/23/194513623.db2.gz AIRRMNKZYSQZFW-HSZRJFAPSA-N 0 0 479.558 2.418 50 0 JEAARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000009056595 194514223 /nfs/dbraw/zinc/51/42/23/194514223.db2.gz XTPMWSCPHHIOTA-UHFFFAOYSA-N 0 0 456.524 2.315 50 0 JEAARN Cc1cccn2c(=O)cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc12 ZINC000009056449 194513863 /nfs/dbraw/zinc/51/38/63/194513863.db2.gz PQPGQKSAAVVLLN-UHFFFAOYSA-N 0 0 499.574 2.366 50 0 JEAARN COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)c1 ZINC000009095599 194526990 /nfs/dbraw/zinc/52/69/90/194526990.db2.gz OYLOSOVSPHSIPS-OXQOHEQNSA-N 0 0 473.551 2.144 50 0 JEAARN COc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 ZINC000009184002 194581352 /nfs/dbraw/zinc/58/13/52/194581352.db2.gz SCTPXDNILHHZCJ-DLBZAZTESA-N 0 0 475.567 2.248 50 0 JEAARN CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)ccc21 ZINC000009222443 194607381 /nfs/dbraw/zinc/60/73/81/194607381.db2.gz MVGBHXCVYGFQAA-UHFFFAOYSA-N 0 0 473.551 2.263 50 0 JEAARN 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50 0 JEAARN Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CCCC3)nc2n(C)c1=O ZINC000020604970 195180913 /nfs/dbraw/zinc/18/09/13/195180913.db2.gz VQCRXJHBKMKJEG-UHFFFAOYSA-N 0 0 494.621 2.126 50 0 JEAARN Cc1c(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)oc2cc(O)cc(O)c12 ZINC000020647323 195195257 /nfs/dbraw/zinc/19/52/57/195195257.db2.gz NJVHGQSBWIANHJ-UHFFFAOYSA-N 0 0 452.463 2.128 50 0 JEAARN CCCCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(N)=O)N[C@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000020611644 195185679 /nfs/dbraw/zinc/18/56/79/195185679.db2.gz NLCRWQGQENCJHE-BINBFKAUSA-N 0 0 480.952 2.483 50 0 biogenic JEAARN Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000020613958 195186317 /nfs/dbraw/zinc/18/63/17/195186317.db2.gz MWZWLLOLOSDRIJ-SFHVURJKSA-N 0 0 499.559 2.184 50 0 JEAARN CCn1cc(C(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020621976 195190187 /nfs/dbraw/zinc/19/01/87/195190187.db2.gz XVAMRQDZDIOEGQ-UHFFFAOYSA-N 0 0 490.560 2.214 50 0 JEAARN O=C(C1CCN(c2nc(Cl)nc3nc[nH]c32)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020623607 195190710 /nfs/dbraw/zinc/19/07/10/195190710.db2.gz WOSDNKKTUOQEJW-UHFFFAOYSA-N 0 0 483.960 2.296 50 0 JEAARN COc1ccc(-c2c3c(cn2-c2ccc4c(c2)nc(CO)n4C)n(C)c(=O)n(C)c3=O)cc1OC ZINC000020716848 195206456 /nfs/dbraw/zinc/20/64/56/195206456.db2.gz OQCFDXBLFUVLMA-UHFFFAOYSA-N 0 0 475.505 2.091 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(Cl)ccc1F)C(=O)OC ZINC000020722276 195206702 /nfs/dbraw/zinc/20/67/02/195206702.db2.gz QRHWXXIQOKSSMM-MAUKXSAKSA-N 0 0 452.870 2.354 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1OC ZINC000020809812 195228947 /nfs/dbraw/zinc/22/89/47/195228947.db2.gz HNIZYHIULOHQID-IRXDYDNUSA-N 0 0 479.574 2.415 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1OC ZINC000020809817 195228993 /nfs/dbraw/zinc/22/89/93/195228993.db2.gz HNIZYHIULOHQID-IAGOWNOFSA-N 0 0 479.574 2.415 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCN2CCOCC2)cc1 ZINC000020849988 195230923 /nfs/dbraw/zinc/23/09/23/195230923.db2.gz HRUVXDGWESYVTR-HSZRJFAPSA-N 0 0 457.596 2.122 50 0 JEAARN COc1ccc(CN2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c(OC)c1OC ZINC000020754167 195215536 /nfs/dbraw/zinc/21/55/36/195215536.db2.gz XJGZZRQCPNFVIF-UHFFFAOYSA-N 0 0 464.569 2.224 50 0 JEAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)N(C)CC3)OCO2 ZINC000020758638 195216792 /nfs/dbraw/zinc/21/67/92/195216792.db2.gz LQEKCVPFFAGVJZ-IBGZPJMESA-N 0 0 450.499 2.115 50 0 biogenic JEAARN CN(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000020761977 195218272 /nfs/dbraw/zinc/21/82/72/195218272.db2.gz NANHZQFABXUMPR-UHFFFAOYSA-N 0 0 451.932 2.040 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(N4CCOCC4)nn3)s2)C1 ZINC000020762419 195218510 /nfs/dbraw/zinc/21/85/10/195218510.db2.gz BRERTQXJNAFFGL-OAHLLOKOSA-N 0 0 466.585 2.006 50 0 JEAARN COc1cccc([C@H](CC(=O)NCC(OC)OC)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766160 195221433 /nfs/dbraw/zinc/22/14/33/195221433.db2.gz JCVWKJGXDQSCEF-SFHVURJKSA-N 0 0 466.556 2.157 50 0 JEAARN CC(C)[C@@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000020897669 195240101 /nfs/dbraw/zinc/24/01/01/195240101.db2.gz DFFPUZJTZDAWBA-GOSISDBHSA-N 0 0 481.615 2.015 50 0 JEAARN O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020898401 195240419 /nfs/dbraw/zinc/24/04/19/195240419.db2.gz FVJVTVPOAYFCDK-UHFFFAOYSA-N 0 0 485.606 2.302 50 0 JEAARN O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)N1CCN(C2CCCCC2)CC1 ZINC000020904572 195244908 /nfs/dbraw/zinc/24/49/08/195244908.db2.gz NHGUVJDBVVLSFR-UHFFFAOYSA-N 0 0 451.614 2.372 50 0 JEAARN COC[C@@H](C)NC(=O)c1c(=O)cc(C)n(CCCN2CCOCC2)c1Cc1cccc(F)c1 ZINC000020906555 195245434 /nfs/dbraw/zinc/24/54/34/195245434.db2.gz NNFVHAPCZFMBBS-GOSISDBHSA-N 0 0 459.562 2.374 50 0 JEAARN Cc1ccc2nc(C)cc(C(=O)N3CCC([C@]4(C)NC(=O)N(CCN5CCOCC5)C4=O)CC3)c2c1 ZINC000020910666 195246040 /nfs/dbraw/zinc/24/60/40/195246040.db2.gz BXOBSYWRWCGRKQ-MHZLTWQESA-N 0 0 493.608 2.347 50 0 JEAARN Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000020861459 195233526 /nfs/dbraw/zinc/23/35/26/195233526.db2.gz CFPUTEAWTYFZPU-UHFFFAOYSA-N 0 0 495.604 2.243 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2cccnc2Cl)c1 ZINC000020864098 195233945 /nfs/dbraw/zinc/23/39/45/195233945.db2.gz ZHRISUIKQKDNJO-UHFFFAOYSA-N 0 0 466.947 2.381 50 0 JEAARN CCCCn1c2ccc(S(=O)(=O)N(CC)CC)cc2nc1SCC(=O)NC(=O)NC ZINC000020883763 195236460 /nfs/dbraw/zinc/23/64/60/195236460.db2.gz CKZULQOEXXLCGR-UHFFFAOYSA-N 0 0 455.606 2.415 50 0 JEAARN CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1 ZINC000020892600 195237545 /nfs/dbraw/zinc/23/75/45/195237545.db2.gz BNNYXFPNJTWFKD-QGZVFWFLSA-N 0 0 453.358 2.299 50 0 JEAARN Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2=O)cc1C ZINC000020893700 195238259 /nfs/dbraw/zinc/23/82/59/195238259.db2.gz IWFXNDMGKIRZOS-UHFFFAOYSA-N 0 0 496.589 2.495 50 0 JEAARN CCc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2=O)cc1 ZINC000020893706 195238329 /nfs/dbraw/zinc/23/83/29/195238329.db2.gz ZDQSUBMCQHBGOU-UHFFFAOYSA-N 0 0 496.589 2.441 50 0 JEAARN O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000020938211 195253917 /nfs/dbraw/zinc/25/39/17/195253917.db2.gz FCXQFONCNCXEPL-LJQANCHMSA-N 0 0 467.607 2.378 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)cc1 ZINC000020970738 195258153 /nfs/dbraw/zinc/25/81/53/195258153.db2.gz MTFOPPXEZVXFFH-UHFFFAOYSA-N 0 0 498.561 2.169 50 0 JEAARN Cc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(C)c1 ZINC000020923446 195248569 /nfs/dbraw/zinc/24/85/69/195248569.db2.gz JVAXWGLJNVOTQX-UHFFFAOYSA-N 0 0 468.579 2.114 50 0 JEAARN COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1 ZINC000020923498 195248579 /nfs/dbraw/zinc/24/85/79/195248579.db2.gz ZCLUVIMKKFJVFG-SFHVURJKSA-N 0 0 455.536 2.254 50 0 JEAARN COc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000020992221 195262451 /nfs/dbraw/zinc/26/24/51/195262451.db2.gz XVQOBPKHHUMVJV-GFCCVEGCSA-N 0 0 452.451 2.094 50 0 JEAARN COc1ccc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)c(Cl)c1OC ZINC000020993975 195263002 /nfs/dbraw/zinc/26/30/02/195263002.db2.gz IRKQNFKVXOBVAY-UHFFFAOYSA-N 0 0 470.961 2.375 50 0 JEAARN CCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1OC ZINC000020994373 195263129 /nfs/dbraw/zinc/26/31/29/195263129.db2.gz CTDMAIZEMLMFOC-MRXNPFEDSA-N 0 0 489.550 2.246 50 0 JEAARN O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020994538 195263432 /nfs/dbraw/zinc/26/34/32/195263432.db2.gz MAZJSIFHNKHKAZ-UHFFFAOYSA-N 0 0 485.532 2.425 50 0 JEAARN CCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)s1 ZINC000021010896 195266612 /nfs/dbraw/zinc/26/66/12/195266612.db2.gz STBIMLWHSFRPIM-UHFFFAOYSA-N 0 0 455.569 2.345 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCc1ccccc1C ZINC000021022591 195267939 /nfs/dbraw/zinc/26/79/39/195267939.db2.gz RHSMSXUAXPZYNO-HSZRJFAPSA-N 0 0 455.580 2.416 50 0 JEAARN CSc1ccc(CNC(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCOCC4)ccc3N2C(C)=O)cc1 ZINC000021023383 195268396 /nfs/dbraw/zinc/26/83/96/195268396.db2.gz VJVQBCHVCVYAAA-JOCHJYFZSA-N 0 0 489.619 2.023 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCc1c(C)nn(CC)c1C)N2C(C)=O ZINC000021023698 195268662 /nfs/dbraw/zinc/26/86/62/195268662.db2.gz WAUPGUZHKNSDJH-QHCPKHFHSA-N 0 0 489.642 2.187 50 0 JEAARN O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2ccccc2F)CC1 ZINC000021024054 195268813 /nfs/dbraw/zinc/26/88/13/195268813.db2.gz VWARWSFAWPBSQF-UHFFFAOYSA-N 0 0 450.449 2.185 50 0 JEAARN Cn1c(CCNC(=O)[C@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)nc2ccccc21 ZINC000021026703 195268987 /nfs/dbraw/zinc/26/89/87/195268987.db2.gz OJZNBZAQEPMEIX-HNNXBMFYSA-N 0 0 453.572 2.127 50 0 JEAARN CC(=O)c1ccc(N2CCN(C(=O)CCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)CC2)cc1 ZINC000021028910 195269297 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COc1cn(CC(=O)NCc2ccccc2Cl)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O ZINC000022698637 524888163 /nfs/dbraw/zinc/88/81/63/524888163.db2.gz DHAFTESPLCHFEG-UHFFFAOYSA-N 0 0 498.967 2.378 50 0 JEAARN Cc1ccc(N2C(=O)N(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1 ZINC000016046891 524924578 /nfs/dbraw/zinc/92/45/78/524924578.db2.gz PFROGPDJAFHEQE-RXVVDRJESA-N 0 0 469.563 2.368 50 0 JEAARN C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cncn2)cc1 ZINC000018158939 524937499 /nfs/dbraw/zinc/93/74/99/524937499.db2.gz MUXGBEONCHPNFE-SFHVURJKSA-N 0 0 469.567 2.098 50 0 JEAARN Cc1ccc(N2CCN(C(=O)CCc3c(C)nc4c(c3C)c(=O)n(C)c(=O)n4C)CC2)c(C)c1 ZINC000008598827 524960062 /nfs/dbraw/zinc/96/00/62/524960062.db2.gz FUFXAVUFHREKQB-UHFFFAOYSA-N 0 0 463.582 2.147 50 0 JEAARN Cc1ccc(N2CCN(c3nccn4c(=O)n(CC(=O)NCc5ccc(Cl)cc5)nc34)CC2)cc1 ZINC000065151837 524966703 /nfs/dbraw/zinc/96/67/03/524966703.db2.gz COWRPDJBRQDYBI-UHFFFAOYSA-N 0 0 491.983 2.496 50 0 JEAARN 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JQDDCRBHZLOYPS-UHFFFAOYSA-N 0 0 462.333 2.276 50 0 JEAARN COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c2nccn2C)cc1 ZINC000022750349 525197560 /nfs/dbraw/zinc/19/75/60/525197560.db2.gz PTVCQSXFSIZUAZ-AZUAARDMSA-N 0 0 487.582 2.340 50 0 JEAARN Cc1ccccc1N1CCCn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C ZINC000009519216 525222359 /nfs/dbraw/zinc/22/23/59/525222359.db2.gz AWPBTVIJDKKUFX-UHFFFAOYSA-N 0 0 459.506 2.490 50 0 JEAARN Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4)nc23)CC1 ZINC000049400114 525225611 /nfs/dbraw/zinc/22/56/11/525225611.db2.gz LBMHFWYVNYBWII-UHFFFAOYSA-N 0 0 461.501 2.304 50 0 JEAARN Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)N3CCN(c4ccccn4)CC3)n2)cc1C ZINC000035482034 525237747 /nfs/dbraw/zinc/23/77/47/525237747.db2.gz ZVRLSBSBQWAHFU-UHFFFAOYSA-N 0 0 460.538 2.246 50 0 JEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)C1=O ZINC000035269237 525242012 /nfs/dbraw/zinc/24/20/12/525242012.db2.gz GUPGTVNBCCLGES-RUZDIDTESA-N 0 0 497.983 2.072 50 0 JEAARN C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OCc1ccccc1 ZINC000019891857 525257027 /nfs/dbraw/zinc/25/70/27/525257027.db2.gz HCUDQCNGONAVAR-NQIIRXRSSA-N 0 0 467.522 2.152 50 0 JEAARN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)N4CCOCC4)CC3)s2)cc1 ZINC000033024839 525258774 /nfs/dbraw/zinc/25/87/74/525258774.db2.gz DLXDUOSBKLCSQA-UHFFFAOYSA-N 0 0 457.556 2.200 50 0 JEAARN Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)cc2)cc1 ZINC000012526007 525299340 /nfs/dbraw/zinc/29/93/40/525299340.db2.gz UFTPUSLTBPYJSV-UHFFFAOYSA-N 0 0 491.577 2.435 50 0 JEAARN Cc1cc(O)c([C@H](c2cccc(F)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccccn1 ZINC000022697983 525324494 /nfs/dbraw/zinc/32/44/94/525324494.db2.gz XHLKOGGCDKSDGM-DEOSSOPVSA-N 0 0 452.530 2.144 50 0 JEAARN C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)C1=O ZINC000021760598 525331653 /nfs/dbraw/zinc/33/16/53/525331653.db2.gz VIYDUIOOCGJNFH-RUZDIDTESA-N 0 0 496.589 2.218 50 0 JEAARN Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000023078604 525403450 /nfs/dbraw/zinc/40/34/50/525403450.db2.gz JLPVFFVDXIVNLI-UHFFFAOYSA-N 0 0 480.970 2.494 50 0 JEAARN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000014849996 525404559 /nfs/dbraw/zinc/40/45/59/525404559.db2.gz XMSBHAUDFWXBEX-UHFFFAOYSA-N 0 0 457.577 2.410 50 0 JEAARN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1 ZINC000014849929 525404648 /nfs/dbraw/zinc/40/46/48/525404648.db2.gz OCDSUXUGTNJPRG-UHFFFAOYSA-N 0 0 461.565 2.471 50 0 JEAARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NC2CCN(CC(N)=O)CC2)cc1 ZINC000036393183 525405403 /nfs/dbraw/zinc/40/54/03/525405403.db2.gz FCFKKJRCOHOQLD-XMMPIXPASA-N 0 0 491.592 2.219 50 0 JEAARN Cc1ccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)nc23)cc1 ZINC000033308969 525481162 /nfs/dbraw/zinc/48/11/62/525481162.db2.gz JCMKRSQYVFHJJB-UHFFFAOYSA-N 0 0 462.485 2.480 50 0 JEAARN Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000008650543 525493803 /nfs/dbraw/zinc/49/38/03/525493803.db2.gz IKWHQOUUEZIFAZ-UHFFFAOYSA-N 0 0 456.423 2.119 50 0 JEAARN C[C@@H]1Cc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccnc4)C3)ccc2N1C(=O)C1CC1 ZINC000009118243 525522489 /nfs/dbraw/zinc/52/24/89/525522489.db2.gz MSLNHNKPBQNDGP-XLIONFOSSA-N 0 0 482.606 2.486 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000012781383 525526606 /nfs/dbraw/zinc/52/66/06/525526606.db2.gz UAHOJVCBMPLDPM-HXUWFJFHSA-N 0 0 454.552 2.433 50 0 JEAARN C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882545 525574099 /nfs/dbraw/zinc/57/40/99/525574099.db2.gz KJIDJXDPVOVYHV-WBMJQRKESA-N 0 0 487.397 2.151 50 0 JEAARN Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(-c3ccno3)c1)OCC(=O)N2 ZINC000035452141 525611860 /nfs/dbraw/zinc/61/18/60/525611860.db2.gz YKIOXXKHBPSRIY-UHFFFAOYSA-N 0 0 456.480 2.240 50 0 JEAARN C[C@@H]1Oc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2NC1=O ZINC000012417136 525612028 /nfs/dbraw/zinc/61/20/28/525612028.db2.gz 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SQCBPFYZMUDDLF-UHFFFAOYSA-N 0 0 480.594 2.344 50 0 JEAARN O=C(Cn1cnc2nc(N3CCC[C@@H](C(=O)NC4CC4)C3)sc2c1=O)NCCC1=CCCCC1 ZINC000033141543 527405060 /nfs/dbraw/zinc/40/50/60/527405060.db2.gz WQFYOQXYLCPNSN-QGZVFWFLSA-N 0 0 484.626 2.355 50 0 JEAARN O=C(Cn1cnc2nc(N3CCC[C@@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1cccc(F)c1 ZINC000033141487 527405283 /nfs/dbraw/zinc/40/52/83/527405283.db2.gz KCGDTSVGLFREJD-CYBMUJFWSA-N 0 0 470.530 2.126 50 0 JEAARN O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)Nc1ccc2c(c1)OCCO2 ZINC000038487193 527417870 /nfs/dbraw/zinc/41/78/70/527417870.db2.gz IKBCSHSPRHARTK-UHFFFAOYSA-N 0 0 460.425 2.360 50 0 JEAARN O=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)NCc1ccccc1Br ZINC000033309156 527419075 /nfs/dbraw/zinc/41/90/75/527419075.db2.gz UAIRPXSHORVSKE-UHFFFAOYSA-N 0 0 488.371 2.180 50 0 JEAARN O=C(Cn1nc2n(c3ccsc3c(=O)n2C[C@H]2CCCO2)c1=O)NCc1ccccc1Cl ZINC000065305438 527421800 /nfs/dbraw/zinc/42/18/00/527421800.db2.gz VTVMNIGPYQCLMK-CQSZACIVSA-N 0 0 473.942 2.021 50 0 JEAARN O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCCCN1CCOCC1 ZINC000020415826 527423883 /nfs/dbraw/zinc/42/38/83/527423883.db2.gz UHNBWDXDZLZJGD-UHFFFAOYSA-N 0 0 477.540 2.377 50 0 JEAARN O=c1[nH]c2cc3c(cc2c(=O)n1CCc1nc(-c2ccccc2Br)no1)OCO3 ZINC000021873966 527442895 /nfs/dbraw/zinc/44/28/95/527442895.db2.gz DAGSARJTPLJJGR-UHFFFAOYSA-N 0 0 457.240 2.474 50 0 JEAARN O=c1cc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)nc2sc3c(n21)CCCC3 ZINC000021625366 527481401 /nfs/dbraw/zinc/48/14/01/527481401.db2.gz AYCNJHUFJOLLEO-LLVKDONJSA-N 0 0 452.583 2.287 50 0 JEAARN O=C(Nc1nnc(SCCN2CCOCC2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000022627818 527535932 /nfs/dbraw/zinc/53/59/32/527535932.db2.gz OQLLJOFYFBUSQN-ZDUSSCGKSA-N 0 0 451.549 2.093 50 0 JEAARN Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1csc3c1CCCC3)C2 ZINC000014747311 527543175 /nfs/dbraw/zinc/54/31/75/527543175.db2.gz LSIZJAQADVYHIL-UHFFFAOYSA-N 0 0 471.627 2.011 50 0 JEAARN Cn1nc([C@H]2CCCN(C(=O)CCn3cnc4ccccc4c3=O)C2)n(-c2ccccc2)c1=O ZINC000077100554 527557469 /nfs/dbraw/zinc/55/74/69/527557469.db2.gz LZNKLQVWQLLENC-SFHVURJKSA-N 0 0 458.522 2.077 50 0 JEAARN O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000023538142 527572165 /nfs/dbraw/zinc/57/21/65/527572165.db2.gz TWVYMDRRABUWOK-UHFFFAOYSA-N 0 0 455.646 2.300 50 0 JEAARN Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1Cl ZINC000008644455 527583951 /nfs/dbraw/zinc/58/39/51/527583951.db2.gz QISZMSUIRMXPCR-UHFFFAOYSA-N 0 0 473.367 2.344 50 0 JEAARN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(C(C)C)cc1 ZINC000020322818 527654830 /nfs/dbraw/zinc/65/48/30/527654830.db2.gz SMGQPQAGDAZGQA-UHFFFAOYSA-N 0 0 475.615 2.080 50 0 JEAARN O=C(/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCCCCN1C(=O)c2ccccc2C1=O ZINC000033497400 527656308 /nfs/dbraw/zinc/65/63/08/527656308.db2.gz QSOZEDUUPUIDDA-XFXZXTDPSA-N 0 0 498.557 2.340 50 0 JEAARN O=C(NCCCN1CCOCC1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000020416044 527669681 /nfs/dbraw/zinc/66/96/81/527669681.db2.gz ZETHMKBGDGMNFN-UHFFFAOYSA-N 0 0 490.608 2.354 50 0 JEAARN O=C(NCCCN1CCOCC1)c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@@H]2C1=O ZINC000035458864 527673522 /nfs/dbraw/zinc/67/35/22/527673522.db2.gz XDQRHUKKMNYWTF-XMMPIXPASA-N 0 0 476.577 2.290 50 0 JEAARN Cc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2c1nn(-c1ccc(Cl)cc1)c2-n1cccc1 ZINC000021647701 527701198 /nfs/dbraw/zinc/70/11/98/527701198.db2.gz JTADRONKGWNRHX-UHFFFAOYSA-N 0 0 493.955 2.059 50 0 JEAARN Cc1nn(CC(=O)N2CCCC2)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCC2)C1 ZINC000033086191 527701210 /nfs/dbraw/zinc/70/12/10/527701210.db2.gz NXPQVZCGOBTYRK-FQEVSTJZSA-N 0 0 493.674 2.362 50 0 JEAARN Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2c1nn(-c1cccc(F)c1)c2-n1cccc1 ZINC000033058134 527701268 /nfs/dbraw/zinc/70/12/68/527701268.db2.gz SKRQNZPQGKIHFN-UHFFFAOYSA-N 0 0 492.511 2.186 50 0 JEAARN Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1 ZINC000021717436 527702078 /nfs/dbraw/zinc/70/20/78/527702078.db2.gz KEYUGGPSNLNFGQ-UHFFFAOYSA-N 0 0 481.663 2.074 50 0 JEAARN COc1ccc(/C=C\C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC(C)C ZINC000096499388 536612898 /nfs/dbraw/zinc/61/28/98/536612898.db2.gz PSESGPZDAQTPRC-UITAMQMPSA-N 0 0 490.534 2.348 50 0 JEAARN COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)CC2=O)c(OC)c1 ZINC000096115767 536708634 /nfs/dbraw/zinc/70/86/34/536708634.db2.gz YYGFMGFRBPAVNP-XOBRGWDASA-N 0 0 478.505 2.252 50 0 biogenic JEAARN COc1cccc(C(=O)N2[C@@H](C(=O)N3CCOCC3)COC23CCN(C(=O)CC(C)(C)C)CC3)c1 ZINC000096275100 537083035 /nfs/dbraw/zinc/08/30/35/537083035.db2.gz SXASIECRJBHODB-OAQYLSRUSA-N 0 0 487.597 2.150 50 0 JEAARN Cn1c2nc(N3CCN(c4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000000629171 553716651 /nfs/dbraw/zinc/71/66/51/553716651.db2.gz UMOIIJYMMALITE-UHFFFAOYSA-N 0 0 464.957 2.462 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1cccs1 ZINC000000631752 553718559 /nfs/dbraw/zinc/71/85/59/553718559.db2.gz AVOFBARHBVLECK-QUHSPFQSSA-N 0 0 485.587 2.289 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 ZINC000000647740 553728794 /nfs/dbraw/zinc/72/87/94/553728794.db2.gz ACWDUTZCEMYDLB-UHFFFAOYSA-N 0 0 454.570 2.179 50 0 JEAARN C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000000667307 553743076 /nfs/dbraw/zinc/74/30/76/553743076.db2.gz LGQOQZUSEFDWKI-MRXNPFEDSA-N 0 0 451.570 2.264 50 0 JEAARN O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCCCCC1 ZINC000000835551 553791446 /nfs/dbraw/zinc/79/14/46/553791446.db2.gz LCGLZHVOWWZKCK-QFIPXVFZSA-N 0 0 491.635 2.153 50 0 JEAARN CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12c1cc(Br)ccc1NC2=O ZINC000000850169 553797981 /nfs/dbraw/zinc/79/79/81/553797981.db2.gz SPKWURVTNBQCAB-IBGZPJMESA-N 0 0 451.273 2.240 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000000871721 553810036 /nfs/dbraw/zinc/81/00/36/553810036.db2.gz VGHQWVGSDHKKKL-HSELDNCXSA-N 0 0 494.525 2.241 50 0 JEAARN COc1ccc(-n2nnnc2SCC(=O)Nc2nonc2-c2nc3ccccc3n2C)cc1 ZINC000002049704 554010135 /nfs/dbraw/zinc/01/01/35/554010135.db2.gz FRMSLPYTKDNCJK-UHFFFAOYSA-N 0 0 463.483 2.338 50 0 JEAARN CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002058623 554015626 /nfs/dbraw/zinc/01/56/26/554015626.db2.gz KWNFBCCABJHMAW-VZCCSQPZSA-N 0 0 465.556 2.206 50 0 JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])[NH2+][C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000002130892 554060316 /nfs/dbraw/zinc/06/03/16/554060316.db2.gz WJKVOLAHPVLOCG-KKSJDHSTSA-N 0 0 477.517 2.097 50 0 biogenic JEAARN CN(C)C(=O)c1ccccc1S(=O)(=O)NC[C@@H](O)COc1ccccc1C(=O)Nc1ccccc1 ZINC000002207220 554093135 /nfs/dbraw/zinc/09/31/35/554093135.db2.gz VBFPFANRTMZHFH-LJQANCHMSA-N 0 0 497.573 2.359 50 0 JEAARN CN(C)C(=O)c1ccccc1S(=O)(=O)NC[C@H](O)COc1ccccc1C(=O)Nc1ccccc1 ZINC000002207218 554093148 /nfs/dbraw/zinc/09/31/48/554093148.db2.gz VBFPFANRTMZHFH-IBGZPJMESA-N 0 0 497.573 2.359 50 0 JEAARN CCCCN1C(=O)NC(=O)[C@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@H]32)C1=O ZINC000002230140 554104746 /nfs/dbraw/zinc/10/47/46/554104746.db2.gz XFLORLGRGBRUDU-BXKMTCNYSA-N 0 0 451.527 2.173 50 0 JEAARN Cc1cccc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)c1 ZINC000002248015 554112684 /nfs/dbraw/zinc/11/26/84/554112684.db2.gz DIPXOJHOWIBPNB-ZSOIEALJSA-N 0 0 451.289 2.299 50 0 JEAARN COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Br)cc4)sc3nc2=O)cc1 ZINC000002251280 554115250 /nfs/dbraw/zinc/11/52/50/554115250.db2.gz ZAANPYGDGOTRMY-BOPFTXTBSA-N 0 0 456.321 2.421 50 0 JEAARN CN(C)c1nc(N(C)C)nc(N(C#N)[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1 ZINC000002257069 554119593 /nfs/dbraw/zinc/11/95/93/554119593.db2.gz QNIVBMUGUWCVTK-ZDUSSCGKSA-N 0 0 457.753 2.417 50 0 JEAARN CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1 ZINC000002261835 554122405 /nfs/dbraw/zinc/12/24/05/554122405.db2.gz IMKRKWDEGYPHBC-STZFKDTASA-N 0 0 465.531 2.456 50 0 JEAARN COc1ccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)cc1OC ZINC000002291079 554135272 /nfs/dbraw/zinc/13/52/72/554135272.db2.gz KTCFYDANRCUFDE-UHFFFAOYSA-N 0 0 476.537 2.235 50 0 JEAARN COc1cc(-c2nc3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n3n2)cc(OC)c1OC ZINC000002336002 554153792 /nfs/dbraw/zinc/15/37/92/554153792.db2.gz TYCAVKHVFFRLOW-NVMNQCDNSA-N 0 0 453.476 2.317 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1 ZINC000002366921 554168220 /nfs/dbraw/zinc/16/82/20/554168220.db2.gz CIIYRACGQBLOLA-UHFFFAOYSA-N 0 0 470.536 2.360 50 0 JEAARN COc1ccc(OC)c(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1 ZINC000002394653 554181602 /nfs/dbraw/zinc/18/16/02/554181602.db2.gz TXNPZKYGDYIRKJ-WQRHYEAKSA-N 0 0 455.492 2.409 50 0 JEAARN CCCOc1ccc(Cc2nn3c(nc2=O)s/c(=C\c2ccc(OC(C)=O)cc2)c3=O)cc1 ZINC000002407201 554189373 /nfs/dbraw/zinc/18/93/73/554189373.db2.gz RTDSWZWWYZXQMP-STZFKDTASA-N 0 0 463.515 2.364 50 0 JEAARN COc1cc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000002429407 554203853 /nfs/dbraw/zinc/20/38/53/554203853.db2.gz KZUWUQGEWRYZGS-IBGZPJMESA-N 0 0 453.373 2.457 50 0 JEAARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O ZINC000002616899 554242047 /nfs/dbraw/zinc/24/20/47/554242047.db2.gz VLOCKSXWVUZUBN-AVRWGWEMSA-N 0 0 498.605 2.173 50 0 JEAARN Cc1cccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000002618403 554242816 /nfs/dbraw/zinc/24/28/16/554242816.db2.gz SYNFNQKMVFXYMS-CQSZACIVSA-N 0 0 488.595 2.169 50 0 JEAARN Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)no1 ZINC000002622579 554246855 /nfs/dbraw/zinc/24/68/55/554246855.db2.gz MSTFEAFZKGELLS-UHFFFAOYSA-N 0 0 450.499 2.389 50 0 JEAARN O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000002626613 554250192 /nfs/dbraw/zinc/25/01/92/554250192.db2.gz HLKUBUVMAOENCD-UHFFFAOYSA-N 0 0 456.476 2.373 50 0 JEAARN CSc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002634827 554255575 /nfs/dbraw/zinc/25/55/75/554255575.db2.gz POESSZCWTCWHRR-UHFFFAOYSA-N 0 0 469.972 2.147 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 ZINC000002636649 554257227 /nfs/dbraw/zinc/25/72/27/554257227.db2.gz OKQLGWMBPJVZGS-UHFFFAOYSA-N 0 0 470.532 2.416 50 0 JEAARN C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1 ZINC000002636757 554257294 /nfs/dbraw/zinc/25/72/94/554257294.db2.gz RQPJBTONBURBMQ-PXAZEXFGSA-N 0 0 451.888 2.161 50 0 JEAARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC(=O)NCc1ccco1 ZINC000002637756 554258042 /nfs/dbraw/zinc/25/80/42/554258042.db2.gz LACJGKQKZTXIKK-UHFFFAOYSA-N 0 0 497.529 2.209 50 0 JEAARN COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC ZINC000002639559 554259199 /nfs/dbraw/zinc/25/91/99/554259199.db2.gz KRUBCNRQMMHKMA-UHFFFAOYSA-N 0 0 464.540 2.305 50 0 JEAARN COc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000002640150 554259684 /nfs/dbraw/zinc/25/96/84/554259684.db2.gz JZZGCANUYBSWEN-IBGZPJMESA-N 0 0 488.562 2.289 50 0 JEAARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O ZINC000002646973 554264239 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COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC ZINC000008879528 554775116 /nfs/dbraw/zinc/77/51/16/554775116.db2.gz YUVYIOPAEJPJSZ-MBPYSEENSA-N 0 0 492.528 2.073 50 0 biogenic JEAARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O ZINC000008880761 554776093 /nfs/dbraw/zinc/77/60/93/554776093.db2.gz VIVVRETYRNFHBN-AREMUKBSSA-N 0 0 473.533 2.394 50 0 JEAARN CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O ZINC000008882199 554777178 /nfs/dbraw/zinc/77/71/78/554777178.db2.gz HTOPFRAYILICLH-SFHVURJKSA-N 0 0 466.462 2.107 50 0 JEAARN Nc1c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)[nH]c(=O)n1C1CC1 ZINC000008893392 554782203 /nfs/dbraw/zinc/78/22/03/554782203.db2.gz UKTJYUWIIHDHSL-UHFFFAOYSA-N 0 0 475.534 2.131 50 0 JEAARN COc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCCCC1 ZINC000008901026 554793972 /nfs/dbraw/zinc/79/39/72/554793972.db2.gz GVZCZPPHUIOWRC-UHFFFAOYSA-N 0 0 497.581 2.008 50 0 JEAARN COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1 ZINC000008908046 554800114 /nfs/dbraw/zinc/80/01/14/554800114.db2.gz ACQHORFVJBHDBW-LBPRGKRZSA-N 0 0 450.542 2.393 50 0 JEAARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccco2)cc1 ZINC000008927414 554824920 /nfs/dbraw/zinc/82/49/20/554824920.db2.gz HSCJWOIZPWOVOW-SFHVURJKSA-N 0 0 476.441 2.418 50 0 JEAARN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)C1=O ZINC000008937010 554830514 /nfs/dbraw/zinc/83/05/14/554830514.db2.gz WAASXLLFPUBAEZ-SANMLTNESA-N 0 0 477.565 2.312 50 0 JEAARN C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000008940495 554831779 /nfs/dbraw/zinc/83/17/79/554831779.db2.gz JYNSOJDENSDQCQ-MRXNPFEDSA-N 0 0 499.559 2.007 50 0 JEAARN Cc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008954294 554836580 /nfs/dbraw/zinc/83/65/80/554836580.db2.gz IFTDZMPLNGVTAG-SFHVURJKSA-N 0 0 471.604 2.491 50 0 JEAARN C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000008985280 554848807 /nfs/dbraw/zinc/84/88/07/554848807.db2.gz RCPMXEUMDGNBTL-HNNXBMFYSA-N 0 0 489.525 2.143 50 0 JEAARN O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000008991130 554852407 /nfs/dbraw/zinc/85/24/07/554852407.db2.gz JCCHNSQJGGOCAS-YVJUOPSFSA-N 0 0 463.578 2.436 50 0 JEAARN COc1cccc(CNC(=O)CCNC(=O)N2CCN(C(=O)c3c[nH]c4ccccc43)CC2)c1 ZINC000008991684 554852933 /nfs/dbraw/zinc/85/29/33/554852933.db2.gz QERMVBDMDDGCQH-UHFFFAOYSA-N 0 0 463.538 2.350 50 0 JEAARN CCc1cc2c(nc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n(Cc3ccco3)c2=O)s1 ZINC000009003955 554859980 /nfs/dbraw/zinc/85/99/80/554859980.db2.gz KAMKLLQUHYPCON-LBPRGKRZSA-N 0 0 467.594 2.057 50 0 JEAARN O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c1ncn(Cc1cccc(F)c1)c2=O ZINC000009016688 554866410 /nfs/dbraw/zinc/86/64/10/554866410.db2.gz IYESZMVETOSFFY-ALCCZGGFSA-N 0 0 461.453 2.339 50 0 JEAARN NC(=O)c1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1 ZINC000009052958 554873148 /nfs/dbraw/zinc/87/31/48/554873148.db2.gz WFOVBYZVNQCWEP-UHFFFAOYSA-N 0 0 462.475 2.300 50 0 JEAARN CCN(C(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000009054345 554873905 /nfs/dbraw/zinc/87/39/05/554873905.db2.gz VMNWAHWDIUPMHE-WBVHZDCISA-N 0 0 475.596 2.498 50 0 JEAARN CCNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1 ZINC000009054582 554873907 /nfs/dbraw/zinc/87/39/07/554873907.db2.gz PXIUFADHSOPTER-XMMPIXPASA-N 0 0 466.494 2.003 50 0 JEAARN Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c(C)n1C[C@@H]1CCCO1 ZINC000009056301 554874462 /nfs/dbraw/zinc/87/44/62/554874462.db2.gz FSNZMYAEPSLEBO-SFHVURJKSA-N 0 0 489.594 2.429 50 0 JEAARN Cn1c2ncn(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)c2c(=O)n(C)c1=O ZINC000009056772 554875667 /nfs/dbraw/zinc/87/56/67/554875667.db2.gz NQHRYDBGTWEKHV-INIZCTEOSA-N 0 0 466.885 2.058 50 0 JEAARN COc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1 ZINC000009056760 554875673 /nfs/dbraw/zinc/87/56/73/554875673.db2.gz JMKYETIPESFFKR-INIZCTEOSA-N 0 0 496.911 2.067 50 0 JEAARN COc1cccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(OC)c(OC)c2)c1 ZINC000009057713 554876699 /nfs/dbraw/zinc/87/66/99/554876699.db2.gz OQQQUHZQFNRRHU-UHFFFAOYSA-N 0 0 461.478 2.368 50 0 JEAARN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccc(F)cc1 ZINC000009083383 554888522 /nfs/dbraw/zinc/88/85/22/554888522.db2.gz UJKBMQIYSLHZIA-QGZVFWFLSA-N 0 0 499.586 2.238 50 0 JEAARN O=C1NC(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C(=O)N1C1CCCCC1 ZINC000009088227 554889946 /nfs/dbraw/zinc/88/99/46/554889946.db2.gz YTPAOGPHPBFITJ-BVZFJXPGSA-N 0 0 463.538 2.397 50 0 JEAARN COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)c1 ZINC000009095598 554893474 /nfs/dbraw/zinc/89/34/74/554893474.db2.gz OYLOSOVSPHSIPS-JXFKEZNVSA-N 0 0 473.551 2.144 50 0 JEAARN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C ZINC000009096366 554894984 /nfs/dbraw/zinc/89/49/84/554894984.db2.gz WAXWFGABHPMXTH-SFHVURJKSA-N 0 0 461.584 2.418 50 0 JEAARN O=C(COC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009096851 554895416 /nfs/dbraw/zinc/89/54/16/554895416.db2.gz MAKDHMQIKFHXEL-UHFFFAOYSA-N 0 0 491.541 2.242 50 0 JEAARN CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000009096903 554895599 /nfs/dbraw/zinc/89/55/99/554895599.db2.gz PRRWFKLVVOVVTI-UHFFFAOYSA-N 0 0 459.568 2.069 50 0 JEAARN O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)NCc1ccccc1 ZINC000009116673 554904829 /nfs/dbraw/zinc/90/48/29/554904829.db2.gz BYUOHFRSXHPJDM-UHFFFAOYSA-N 0 0 482.591 2.054 50 0 JEAARN Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4)nn32)cc1 ZINC000009116720 554905041 /nfs/dbraw/zinc/90/50/41/554905041.db2.gz SOGRETXXFXQPOE-UHFFFAOYSA-N 0 0 496.618 2.362 50 0 JEAARN COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc1 ZINC000009117114 554905984 /nfs/dbraw/zinc/90/59/84/554905984.db2.gz PCFDWCXCOPZJGD-MRXNPFEDSA-N 0 0 471.579 2.320 50 0 JEAARN COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000009119375 554910163 /nfs/dbraw/zinc/91/01/63/554910163.db2.gz BJMRXDXVWVFHOO-UHFFFAOYSA-N 0 0 461.569 2.480 50 0 JEAARN COc1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000009119561 554910929 /nfs/dbraw/zinc/91/09/29/554910929.db2.gz MOTQZJIRRYZRDC-UHFFFAOYSA-N 0 0 494.591 2.452 50 0 JEAARN COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1OC ZINC000009124603 554915935 /nfs/dbraw/zinc/91/59/35/554915935.db2.gz OQMXSIDCBSDWPV-UHFFFAOYSA-N 0 0 475.549 2.415 50 0 JEAARN CC(C)CN(C(=O)CN(C)C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000009125173 554917363 /nfs/dbraw/zinc/91/73/63/554917363.db2.gz PRNHZXQTSJNFAV-UHFFFAOYSA-N 0 0 489.642 2.476 50 0 JEAARN O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1 ZINC000009125521 554917949 /nfs/dbraw/zinc/91/79/49/554917949.db2.gz VOABMABMNZZFHU-UHFFFAOYSA-N 0 0 490.603 2.471 50 0 JEAARN CCCn1c(N)c(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000009126163 554919568 /nfs/dbraw/zinc/91/95/68/554919568.db2.gz BJCOPAQAYHWVHV-LBPRGKRZSA-N 0 0 492.005 2.361 50 0 JEAARN COCCn1cnc2c1c(=O)n(CC(=O)N1CCCc3ccccc31)c(=O)n2Cc1ccccc1 ZINC000009126656 554920810 /nfs/dbraw/zinc/92/08/10/554920810.db2.gz ROMTXCRDIUPCMT-UHFFFAOYSA-N 0 0 473.533 2.034 50 0 JEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(Cc2ccccc2)CC1 ZINC000009128172 554924506 /nfs/dbraw/zinc/92/45/06/554924506.db2.gz JTPAXXWCZMNACU-UHFFFAOYSA-N 0 0 486.590 2.346 50 0 JEAARN C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C[C@H](C)O1 ZINC000009129638 554928048 /nfs/dbraw/zinc/92/80/48/554928048.db2.gz VHNLTMAJPVRSNT-IRXDYDNUSA-N 0 0 468.535 2.283 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C[C@@H](C)O1 ZINC000009129639 554928105 /nfs/dbraw/zinc/92/81/05/554928105.db2.gz VHNLTMAJPVRSNT-IAGOWNOFSA-N 0 0 468.535 2.283 50 0 JEAARN O=C(COC(=O)CCn1ccc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009130811 554931138 /nfs/dbraw/zinc/93/11/38/554931138.db2.gz GBCBWMPOLBJEJI-UHFFFAOYSA-N 0 0 471.535 2.234 50 0 JEAARN NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000009138269 554933366 /nfs/dbraw/zinc/93/33/66/554933366.db2.gz NBOVZDLDWFQTJY-UHFFFAOYSA-N 0 0 486.015 2.482 50 0 JEAARN COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)cc21 ZINC000009153229 554942414 /nfs/dbraw/zinc/94/24/14/554942414.db2.gz JBZGSFZPBGJDDZ-UHFFFAOYSA-N 0 0 452.510 2.116 50 0 JEAARN CCOC(=O)c1cnc(SCC(=O)NCc2cc(Br)ccc2OC)nc1N ZINC000009153510 554943112 /nfs/dbraw/zinc/94/31/12/554943112.db2.gz ZDXBCFXQNWPCPK-UHFFFAOYSA-N 0 0 455.334 2.415 50 0 JEAARN O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000009170825 554953535 /nfs/dbraw/zinc/95/35/35/554953535.db2.gz UUBAIOMSIPDYGT-SFHVURJKSA-N 0 0 461.544 2.109 50 0 JEAARN CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)CC1 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COc1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCCC2)c1 ZINC000015680133 555947166 /nfs/dbraw/zinc/94/71/66/555947166.db2.gz FLWIWCZUUZHXKW-JOCHJYFZSA-N 0 0 451.589 2.291 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1 ZINC000022746319 555951011 /nfs/dbraw/zinc/95/10/11/555951011.db2.gz YDYNZOAJTDVJHW-RPXHZFJKSA-N 0 0 488.516 2.442 50 0 JEAARN COC(=O)c1cc(CC2C(=O)N=C(NS(=O)(=O)c3ccc(C)cc3)NC2=O)ccc1OC ZINC000012320968 555951152 /nfs/dbraw/zinc/95/11/52/555951152.db2.gz FUSGNKCQYLVVLF-UHFFFAOYSA-N 0 0 459.480 2.383 50 0 JEAARN C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccccn1 ZINC000012322158 555952008 /nfs/dbraw/zinc/95/20/08/555952008.db2.gz YBIVSTHYCQCMEG-GJZGRUSLSA-N 0 0 450.948 2.279 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 ZINC000012322779 555952381 /nfs/dbraw/zinc/95/23/81/555952381.db2.gz FUYYNODMLFYPIV-LJQANCHMSA-N 0 0 472.505 2.356 50 0 JEAARN 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RIUDPFCWOQLNJP-UHFFFAOYSA-N 0 0 461.872 2.396 50 0 JEAARN O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2c(c1)OCCCO2 ZINC000023717598 556085339 /nfs/dbraw/zinc/08/53/39/556085339.db2.gz FYDBCLFOJAWIIF-UHFFFAOYSA-N 0 0 482.562 2.225 50 0 JEAARN O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000023718571 556085360 /nfs/dbraw/zinc/08/53/60/556085360.db2.gz ZFWDMNKGOAYCQI-GOSISDBHSA-N 0 0 455.646 2.300 50 0 JEAARN O=C1NC2(CCCCCC2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000023717633 556085381 /nfs/dbraw/zinc/08/53/81/556085381.db2.gz QUGIEOMAXPXCGO-UHFFFAOYSA-N 0 0 452.552 2.124 50 0 JEAARN CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000023805556 556088986 /nfs/dbraw/zinc/08/89/86/556088986.db2.gz WOHOWGFPHHWDHO-UHFFFAOYSA-N 0 0 468.623 2.403 50 0 JEAARN O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000015957231 556089108 /nfs/dbraw/zinc/08/91/08/556089108.db2.gz JZUUTNCIGMILIY-TWFFJXMTSA-N 0 0 451.866 2.500 50 0 biogenic JEAARN O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000012594013 556089251 /nfs/dbraw/zinc/08/92/51/556089251.db2.gz YCBMOXYJTPDEEF-QFIPXVFZSA-N 0 0 461.559 2.127 50 0 JEAARN O=C(CCc1nc(-c2cccs2)no1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000023819339 556090154 /nfs/dbraw/zinc/09/01/54/556090154.db2.gz QGGMLFZVYIAZSQ-UHFFFAOYSA-N 0 0 456.553 2.145 50 0 JEAARN COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 ZINC000023845814 556091747 /nfs/dbraw/zinc/09/17/47/556091747.db2.gz AEVHJHHYZYNHGC-NRFANRHFSA-N 0 0 474.311 2.319 50 0 JEAARN O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000023865413 556093851 /nfs/dbraw/zinc/09/38/51/556093851.db2.gz XNXTUEPLYMGCSM-IRLDBZIGSA-N 0 0 454.548 2.086 50 0 JEAARN O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023866341 556094845 /nfs/dbraw/zinc/09/48/45/556094845.db2.gz JEICRLCKZAAQRR-UHFFFAOYSA-N 0 0 477.608 2.222 50 0 JEAARN O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000023866885 556095254 /nfs/dbraw/zinc/09/52/54/556095254.db2.gz ZKYGUAQKIGUKFC-RBBKRZOGSA-N 0 0 475.586 2.039 50 0 JEAARN CCCCOCCCNC(=O)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000015975136 556098105 /nfs/dbraw/zinc/09/81/05/556098105.db2.gz OIZLWUHBOAMMHC-LJQANCHMSA-N 0 0 467.632 2.223 50 0 JEAARN COC(=O)c1ccc2c(c1)nc(CSc1nnc(COc3ccc(F)cc3)n1N)[nH]c2=O ZINC000023935153 556101663 /nfs/dbraw/zinc/10/16/63/556101663.db2.gz ICIQQTYJLCLKAT-UHFFFAOYSA-N 0 0 456.459 2.025 50 0 JEAARN O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023937046 556103330 /nfs/dbraw/zinc/10/33/30/556103330.db2.gz LNWOIPRMKMYOGC-UHFFFAOYSA-N 0 0 483.546 2.445 50 0 JEAARN CCCCn1c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000023968726 556109707 /nfs/dbraw/zinc/10/97/07/556109707.db2.gz DLMVOOXPYRSGNF-UHFFFAOYSA-N 0 0 497.668 2.052 50 0 JEAARN NC(=O)c1cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)ccc1O 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/nfs/dbraw/zinc/11/48/36/556114836.db2.gz MLQIZHFHBHOPPK-UHFFFAOYSA-N 0 0 477.974 2.287 50 0 JEAARN CCOC(=O)C1=C(COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccco1 ZINC000024013567 556116273 /nfs/dbraw/zinc/11/62/73/556116273.db2.gz ZGOOCHQHAKMQLX-VQTJNVASSA-N 0 0 495.488 2.315 50 0 JEAARN CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000012864859 556120362 /nfs/dbraw/zinc/12/03/62/556120362.db2.gz JLQRIGPCBMQBKC-NTKDMRAZSA-N 0 0 487.578 2.433 50 0 JEAARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000016038590 556120549 /nfs/dbraw/zinc/12/05/49/556120549.db2.gz KCQZKVWIZXQNGT-KJJMTIBFSA-N 0 0 459.458 2.217 50 0 JEAARN COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1S(=O)(=O)NC1CC1 ZINC000024115203 556122041 /nfs/dbraw/zinc/12/20/41/556122041.db2.gz IYELGHFGOGUFJR-UHFFFAOYSA-N 0 0 471.579 2.029 50 0 JEAARN O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000016043610 556123121 /nfs/dbraw/zinc/12/31/21/556123121.db2.gz FWYVDWSXUFYMLU-UHFFFAOYSA-N 0 0 474.322 2.205 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2ccccc2S(C)(=O)=O)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000024162943 556124773 /nfs/dbraw/zinc/12/47/73/556124773.db2.gz RJGYJHCPLZOPIF-FQEVSTJZSA-N 0 0 488.518 2.127 50 0 JEAARN CCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000016044681 556125132 /nfs/dbraw/zinc/12/51/32/556125132.db2.gz PHFXQHURGVZNRN-UHFFFAOYSA-N 0 0 498.609 2.128 50 0 JEAARN COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1cc(OC)ccc1OC ZINC000024212399 556127200 /nfs/dbraw/zinc/12/72/00/556127200.db2.gz IVRFATFUHQTASF-UHFFFAOYSA-N 0 0 450.513 2.123 50 0 JEAARN COc1ccc(CC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000024394903 556130547 /nfs/dbraw/zinc/13/05/47/556130547.db2.gz DVMVXQGFWKJAPN-UHFFFAOYSA-N 0 0 498.605 2.162 50 0 JEAARN O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCN(C(=O)c2ccoc2)CC1 ZINC000024467047 556131832 /nfs/dbraw/zinc/13/18/32/556131832.db2.gz JIRJBKOKBQCVFD-UHFFFAOYSA-N 0 0 451.570 2.089 50 0 JEAARN CCCn1nc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2c1=O ZINC000012912827 556131932 /nfs/dbraw/zinc/13/19/32/556131932.db2.gz UMCTYSQJFULPSV-UHFFFAOYSA-N 0 0 454.552 2.094 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O ZINC000012913198 556132043 /nfs/dbraw/zinc/13/20/43/556132043.db2.gz KTTUCWUBRIMINB-JOCHJYFZSA-N 0 0 458.540 2.041 50 0 JEAARN COC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)c(Br)c1 ZINC000012913921 556132655 /nfs/dbraw/zinc/13/26/55/556132655.db2.gz MLAMAKWKWHFDQN-NHYWBVRUSA-N 0 0 461.309 2.289 50 0 JEAARN CC(C)C[C@H](C(=O)N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1)N1C(=O)c2ccccc2C1=O ZINC000024528023 556134276 /nfs/dbraw/zinc/13/42/76/556134276.db2.gz HCQRBVAWTSUEBI-LJQANCHMSA-N 0 0 493.589 2.340 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000024537116 556135195 /nfs/dbraw/zinc/13/51/95/556135195.db2.gz NOXCOFQCZRJNME-QGZVFWFLSA-N 0 0 473.555 2.129 50 0 JEAARN Cn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nnc1-c1ccc(F)cc1 ZINC000012918145 556137074 /nfs/dbraw/zinc/13/70/74/556137074.db2.gz ZXIUMTGVPLUZKF-FQEVSTJZSA-N 0 0 497.552 2.224 50 0 JEAARN COc1ccc(CN(C)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F ZINC000024581672 556137123 /nfs/dbraw/zinc/13/71/23/556137123.db2.gz COWHYTOQZVARRI-UHFFFAOYSA-N 0 0 477.558 2.106 50 0 JEAARN CCn1c(CCC(=O)NCc2cccnc2-n2cccn2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000024590517 556137379 /nfs/dbraw/zinc/13/73/79/556137379.db2.gz FPHROZPFLBSIHU-UHFFFAOYSA-N 0 0 481.582 2.136 50 0 JEAARN COC(=O)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000012919447 556138844 /nfs/dbraw/zinc/13/88/44/556138844.db2.gz LVVJPIBOCZGEMK-SNVBAGLBSA-N 0 0 456.870 2.437 50 0 JEAARN COc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1OC ZINC000012921451 556140190 /nfs/dbraw/zinc/14/01/90/556140190.db2.gz WXPSSCYGJHDJCJ-UHFFFAOYSA-N 0 0 454.476 2.125 50 0 JEAARN CCOC(=O)N1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3Cc2ccccc2)CC1 ZINC000024615936 556142566 /nfs/dbraw/zinc/14/25/66/556142566.db2.gz STAINFMUEVGQLE-UHFFFAOYSA-N 0 0 466.510 2.432 50 0 JEAARN Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1 ZINC000012924693 556143130 /nfs/dbraw/zinc/14/31/30/556143130.db2.gz JYHPWAIWGDGNID-OAHLLOKOSA-N 0 0 454.451 2.488 50 0 JEAARN O=C(C1CCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1 ZINC000012925235 556143438 /nfs/dbraw/zinc/14/34/38/556143438.db2.gz BUBKHQWZQPKXLZ-LJQANCHMSA-N 0 0 472.611 2.099 50 0 JEAARN O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000012927709 556145844 /nfs/dbraw/zinc/14/58/44/556145844.db2.gz PISBHHHWDNCGRN-HXUWFJFHSA-N 0 0 466.469 2.319 50 0 JEAARN CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(-c2ccccc2)cn1N ZINC000024716494 556147097 /nfs/dbraw/zinc/14/70/97/556147097.db2.gz JTXSFLIJPPJOHY-UHFFFAOYSA-N 0 0 474.612 2.311 50 0 JEAARN O=C(NC[C@H](c1ccccc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012931701 556148215 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COc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)s2)cc1 ZINC000064991618 524658173 /nfs/dbraw/zinc/65/81/73/524658173.db2.gz KETDKHKDXDYLGH-UHFFFAOYSA-N 0 0 461.525 2.236 50 0 JEAARN C[C@H](Cc1ccco1)NC(=O)CN1c2ccc(S(=O)(=O)N3CCCC3)cc2C(C)(C)C1=O ZINC000045913160 524744389 /nfs/dbraw/zinc/74/43/89/524744389.db2.gz FUAWYUUUCBQPOS-MRXNPFEDSA-N 0 0 459.568 2.436 50 0 JEAARN COc1ccc(OC)c(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000020502337 524823145 /nfs/dbraw/zinc/82/31/45/524823145.db2.gz ZFMQUHRCMBHXNB-UHFFFAOYSA-N 0 0 477.583 2.185 50 0 JEAARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O ZINC000048260352 524864367 /nfs/dbraw/zinc/86/43/67/524864367.db2.gz GOKYHQOPYYERAE-IERDGZPVSA-N 0 0 476.540 2.236 50 0 JEAARN COc1cn(CC(=O)Nc2ccccc2F)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O ZINC000016974548 524888174 /nfs/dbraw/zinc/88/81/74/524888174.db2.gz CBSIAEZFPSVYMT-UHFFFAOYSA-N 0 0 468.485 2.186 50 0 JEAARN COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CN2CCN(C(C)=O)CC2)cc1=O 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COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2ccccc2OC)CC1)S(C)(=O)=O ZINC000000894003 553830523 /nfs/dbraw/zinc/83/05/23/553830523.db2.gz ULUJNBPVGRTHMJ-UHFFFAOYSA-N 0 0 467.975 2.472 50 0 JEAARN COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)c(C)c1 ZINC000001897111 554001965 /nfs/dbraw/zinc/00/19/65/554001965.db2.gz GRZPLMIHPGETPC-JOCHJYFZSA-N 0 0 488.422 2.291 50 0 JEAARN CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000002093733 554037618 /nfs/dbraw/zinc/03/76/18/554037618.db2.gz BPNKLSOUIYQNCQ-DGGJZMOXSA-N 0 0 466.538 2.412 50 0 biogenic JEAARN COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@]12c1ccccc1NC2=O ZINC000002106105 554046352 /nfs/dbraw/zinc/04/63/52/554046352.db2.gz BRRVYUJUMXRSLS-RUZDIDTESA-N 0 0 464.474 2.284 50 0 JEAARN CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 ZINC000002111508 554050328 /nfs/dbraw/zinc/05/03/28/554050328.db2.gz XROQVGLKUMWXNI-IQGLISFBSA-N 0 0 456.539 2.394 50 0 biogenic JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])[NH2+][C@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132252 554060449 /nfs/dbraw/zinc/06/04/49/554060449.db2.gz XCSBOTNCFSCJRX-UJAPCULTSA-N 0 0 497.935 2.442 50 0 biogenic JEAARN COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N32)cc(OC)c1OC ZINC000002149135 554068390 /nfs/dbraw/zinc/06/83/90/554068390.db2.gz PAZHHDGETDJEQP-CYFREDJKSA-N 0 0 479.533 2.261 50 0 biogenic JEAARN CCCn1c2ccccc2c2nnc(SCc3c(C(=O)OCC)nnn3-c3nonc3N)nc21 ZINC000002189994 554085242 /nfs/dbraw/zinc/08/52/42/554085242.db2.gz MPHNTFSSZKVFIC-UHFFFAOYSA-N 0 0 480.514 2.404 50 0 JEAARN Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(F)(F)F)c1)CN=3)C(=O)N2C ZINC000002211240 554095336 /nfs/dbraw/zinc/09/53/36/554095336.db2.gz UZNFACYFRUIWIX-ZCXUNETKSA-N 0 0 458.465 2.467 50 0 JEAARN Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(Br)cc1)CN=3)C(=O)N2 ZINC000002261603 554122399 /nfs/dbraw/zinc/12/23/99/554122399.db2.gz NMWRTSFMJCEEME-MSUUIHNZSA-N 0 0 455.337 2.187 50 0 JEAARN Cn1c2nc(NC[C@H](O)c3ccccc3)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000002300508 554139310 /nfs/dbraw/zinc/13/93/10/554139310.db2.gz IUFMAZJSPYIREG-KRWDZBQOSA-N 0 0 457.893 2.420 50 0 JEAARN CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc21 ZINC000002315049 554145017 /nfs/dbraw/zinc/14/50/17/554145017.db2.gz KREYQEYDWMIWQD-ZBFHGGJFSA-N 0 0 498.561 2.060 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 ZINC000002316687 554146096 /nfs/dbraw/zinc/14/60/96/554146096.db2.gz FUHQRYNGFBVXPM-UHFFFAOYSA-N 0 0 461.306 2.065 50 0 JEAARN COc1ccc(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC ZINC000002321622 554147625 /nfs/dbraw/zinc/14/76/25/554147625.db2.gz MDXZHIKGPJWHCL-NVMNQCDNSA-N 0 0 455.492 2.409 50 0 JEAARN CN1C(=O)N(C)C(=O)C2(Cc3c(=O)n4ccccc4nc3N3CC[C@@H](Cc4ccccc4)C[C@H]32)C1=O ZINC000002346582 554159340 /nfs/dbraw/zinc/15/93/40/554159340.db2.gz OJURCAKFEDVFOL-ICSRJNTNSA-N 0 0 485.544 2.115 50 0 JEAARN CCCCN1C(=O)NC(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@H]32)C1=O ZINC000002363941 554166731 /nfs/dbraw/zinc/16/67/31/554166731.db2.gz FKQGQKFCWZBUIC-FNZWTVRRSA-N 0 0 471.517 2.219 50 0 JEAARN COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)c(OC)c1 ZINC000002371400 554170772 /nfs/dbraw/zinc/17/07/72/554170772.db2.gz YIXMWEUIQBQJPS-UHFFFAOYSA-N 0 0 475.527 2.433 50 0 JEAARN COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1 ZINC000002408133 554190091 /nfs/dbraw/zinc/19/00/91/554190091.db2.gz YQKPHYVMTSGDGA-UHFFFAOYSA-N 0 0 473.511 2.202 50 0 JEAARN COc1ccc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1OC ZINC000002467731 554224664 /nfs/dbraw/zinc/22/46/64/554224664.db2.gz WGZIPJXXSHVPRB-UHFFFAOYSA-N 0 0 456.458 2.226 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000002551569 554235424 /nfs/dbraw/zinc/23/54/24/554235424.db2.gz FZMHLJSADLKIBN-DHDCSXOGSA-N 0 0 494.938 2.144 50 0 JEAARN C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O ZINC000002616901 554241950 /nfs/dbraw/zinc/24/19/50/554241950.db2.gz VLOCKSXWVUZUBN-BVZFJXPGSA-N 0 0 498.605 2.173 50 0 JEAARN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000002617716 554242289 /nfs/dbraw/zinc/24/22/89/554242289.db2.gz WHMNVTRVQVMKIX-QFIPXVFZSA-N 0 0 475.567 2.236 50 0 JEAARN C[C@@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1(Cl)Cl ZINC000002635550 554256169 /nfs/dbraw/zinc/25/61/69/554256169.db2.gz QCVSAOMOCLKQNJ-INIZCTEOSA-N 0 0 469.774 2.300 50 0 JEAARN CCOC(=O)c1ccccc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002664546 554277348 /nfs/dbraw/zinc/27/73/48/554277348.db2.gz SOXOESYYUWKPMU-UHFFFAOYSA-N 0 0 468.915 2.319 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000002708685 554296647 /nfs/dbraw/zinc/29/66/47/554296647.db2.gz HGFUKUCWLXMQLL-HNNXBMFYSA-N 0 0 498.380 2.100 50 0 JEAARN COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1OC ZINC000002712605 554298034 /nfs/dbraw/zinc/29/80/34/554298034.db2.gz MFOOCLWOSWINKK-UHFFFAOYSA-N 0 0 473.486 2.492 50 0 JEAARN COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(OC)cc1 ZINC000002724062 554310136 /nfs/dbraw/zinc/31/01/36/554310136.db2.gz IMZOMZYJCNGEDR-UHFFFAOYSA-N 0 0 472.523 2.488 50 0 JEAARN Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(F)c(F)c(F)c(F)c3F)C2)cnn1C ZINC000002732174 554316119 /nfs/dbraw/zinc/31/61/19/554316119.db2.gz BMIUOWKELIXMFZ-VIFPVBQESA-N 0 0 452.405 2.463 50 0 JEAARN Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2n1 ZINC000002781432 554342120 /nfs/dbraw/zinc/34/21/20/554342120.db2.gz PSQPMDYXBTVOJQ-UHFFFAOYSA-N 0 0 471.447 2.209 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cnn(C)c1C ZINC000002787172 554344844 /nfs/dbraw/zinc/34/48/44/554344844.db2.gz IGQJKIPELXTMAV-CTJNPYBDSA-N 0 0 460.918 2.243 50 0 JEAARN CCn1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)c3ccccc3n2)c(C)n1 ZINC000002804982 554355507 /nfs/dbraw/zinc/35/55/07/554355507.db2.gz GFMCCTAUUKDETN-UHFFFAOYSA-N 0 0 493.593 2.307 50 0 JEAARN COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(Cl)c2)cc1 ZINC000002843398 554374384 /nfs/dbraw/zinc/37/43/84/554374384.db2.gz SKGLMKWIMHKMEY-UHFFFAOYSA-N 0 0 465.959 2.268 50 0 JEAARN COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000002853757 554381818 /nfs/dbraw/zinc/38/18/18/554381818.db2.gz PAQSNUIWHONFDK-UHFFFAOYSA-N 0 0 479.986 2.332 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000002882087 554404316 /nfs/dbraw/zinc/40/43/16/554404316.db2.gz OKKBKSOPQJAUJJ-QGZVFWFLSA-N 0 0 462.450 2.271 50 0 JEAARN COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2cc1OC ZINC000004766644 554479477 /nfs/dbraw/zinc/47/94/77/554479477.db2.gz SYJYBNFCQUANGI-UHFFFAOYSA-N 0 0 472.929 2.099 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000006237787 554520425 /nfs/dbraw/zinc/52/04/25/554520425.db2.gz RYEYWXSOGYRWCV-IMEWXKHHSA-N 0 0 480.542 2.434 50 0 JEAARN CN1C(=O)C(=Cc2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)NC1=S ZINC000006287778 554527385 /nfs/dbraw/zinc/52/73/85/554527385.db2.gz LTPIXYILEKGSDG-DCOUHSHFSA-N 0 0 477.384 2.386 50 0 JEAARN CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1 ZINC000006577070 554552225 /nfs/dbraw/zinc/55/22/25/554552225.db2.gz ZLVOCUBIKSBAIQ-UHFFFAOYSA-N 0 0 474.974 2.239 50 0 aggregator JEAARN CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(=O)/c(=C\c4ccco4)sc3=N[C@@]12c1ccccc1 ZINC000008017089 554563842 /nfs/dbraw/zinc/56/38/42/554563842.db2.gz DKVFGXRFHOVIDM-JANCLWMGSA-N 0 0 471.542 2.212 50 0 JEAARN COc1cc(C(=O)NC[C@@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000008396893 554571677 /nfs/dbraw/zinc/57/16/77/554571677.db2.gz GJYBMGDRIGIOBX-CYBMUJFWSA-N 0 0 462.499 2.287 50 0 biogenic,in-vitro JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000008425832 554580701 /nfs/dbraw/zinc/58/07/01/554580701.db2.gz ZTFWHGJFDYRARV-SRKIZSPNSA-N 0 0 482.514 2.325 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008451563 554597629 /nfs/dbraw/zinc/59/76/29/554597629.db2.gz CRQTZIWFCYCFSY-JIKIWWBOSA-N 0 0 479.558 2.228 50 0 JEAARN CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000008452102 554597941 /nfs/dbraw/zinc/59/79/41/554597941.db2.gz YMTUCNQLMLERQA-UHFFFAOYSA-N 0 0 475.567 2.187 50 0 JEAARN COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1 ZINC000008587984 554601973 /nfs/dbraw/zinc/60/19/73/554601973.db2.gz PJCWZRIPXKMXAF-UHFFFAOYSA-N 0 0 477.543 2.449 50 0 JEAARN CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1 ZINC000008745992 554649037 /nfs/dbraw/zinc/64/90/37/554649037.db2.gz WXKVYBSZFZKUIF-UHFFFAOYSA-N 0 0 469.563 2.062 50 0 JEAARN O=C(COc1cccc(Br)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008748621 554651243 /nfs/dbraw/zinc/65/12/43/554651243.db2.gz HXAHXNYZFXICIT-UHFFFAOYSA-N 0 0 469.357 2.165 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000008749521 554651782 /nfs/dbraw/zinc/65/17/82/554651782.db2.gz TWMBIPMCTOVLGO-NVXWUHKLSA-N 0 0 498.561 2.376 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000008749514 554651817 /nfs/dbraw/zinc/65/18/17/554651817.db2.gz TWMBIPMCTOVLGO-DOTOQJQBSA-N 0 0 498.561 2.376 50 0 JEAARN COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)cc1 ZINC000008750850 554652942 /nfs/dbraw/zinc/65/29/42/554652942.db2.gz RKEIIKFEOYWNLY-NRFANRHFSA-N 0 0 482.468 2.358 50 0 JEAARN COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@H](C)C3)c2C)cc1OC ZINC000008755126 554656785 /nfs/dbraw/zinc/65/67/85/554656785.db2.gz SANDNKSZBISSIE-ZDUSSCGKSA-N 0 0 457.574 2.175 50 0 JEAARN CN(C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)[C@@H]1CCS(=O)(=O)C1 ZINC000008765030 554665598 /nfs/dbraw/zinc/66/55/98/554665598.db2.gz VHHFGLKRYXJOMO-CQSZACIVSA-N 0 0 475.563 2.410 50 0 biogenic JEAARN Cc1occc1-c1nnc(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)n1N ZINC000008766715 554667104 /nfs/dbraw/zinc/66/71/04/554667104.db2.gz REMUGCCZXZCDMZ-HNNXBMFYSA-N 0 0 453.590 2.001 50 0 JEAARN Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)n1 ZINC000008776140 554674221 /nfs/dbraw/zinc/67/42/21/554674221.db2.gz RYYQINADSKQNCO-QHCPKHFHSA-N 0 0 461.482 2.244 50 0 JEAARN O=C([O-])CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000008789866 554682725 /nfs/dbraw/zinc/68/27/25/554682725.db2.gz WAOXBBSUUZMITJ-YQYRJILISA-N 0 0 453.882 2.125 50 0 biogenic JEAARN COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)cc1OC ZINC000008811665 554692786 /nfs/dbraw/zinc/69/27/86/554692786.db2.gz DIRRESQEMQSOJM-LJQANCHMSA-N 0 0 453.605 2.051 50 0 JEAARN O=Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000008824578 554711679 /nfs/dbraw/zinc/71/16/79/554711679.db2.gz CWDXAJPKESZLLL-UHFFFAOYSA-N 0 0 466.515 2.342 50 0 JEAARN O=C1C[C@H](N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000008824740 554711902 /nfs/dbraw/zinc/71/19/02/554711902.db2.gz OBURQCDUELPUGI-SFHVURJKSA-N 0 0 483.924 2.252 50 0 JEAARN CCc1cccc(C)c1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000008825457 554713656 /nfs/dbraw/zinc/71/36/56/554713656.db2.gz PGVGCRYOQJTMFA-UHFFFAOYSA-N 0 0 461.540 2.318 50 0 JEAARN Cc1nc2cc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)ccc2n1-c1ccccc1 ZINC000008825583 554714133 /nfs/dbraw/zinc/71/41/33/554714133.db2.gz CYZIHHLWQZZHFZ-UHFFFAOYSA-N 0 0 452.492 2.302 50 0 JEAARN Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1C ZINC000008849187 554746585 /nfs/dbraw/zinc/74/65/85/554746585.db2.gz HIIBQAFOWCLFET-HSZRJFAPSA-N 0 0 479.566 2.346 50 0 JEAARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC1CC1 ZINC000008851539 554748334 /nfs/dbraw/zinc/74/83/34/554748334.db2.gz BMTFSZGVXMOADL-LBPRGKRZSA-N 0 0 462.480 2.049 50 0 JEAARN CC(=O)N(c1nc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cs1)c1ccccc1 ZINC000008853037 554749298 /nfs/dbraw/zinc/74/92/98/554749298.db2.gz YZIRFHQOVLTRIX-KRWDZBQOSA-N 0 0 490.563 2.036 50 0 JEAARN COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C(=O)OC)c1C ZINC000008861404 554758471 /nfs/dbraw/zinc/75/84/71/554758471.db2.gz NPWAVAORWAQVCV-UHFFFAOYSA-N 0 0 456.517 2.280 50 0 JEAARN Cn1c2ncn(CC(=O)Nc3nc(-c4ccc5c(c4)CCCC5)cs3)c2c(=O)n(C)c1=O ZINC000008862286 554760123 /nfs/dbraw/zinc/76/01/23/554760123.db2.gz GDBBJXNAGATWQX-UHFFFAOYSA-N 0 0 450.524 2.075 50 0 JEAARN C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008877095 554772310 /nfs/dbraw/zinc/77/23/10/554772310.db2.gz UNGCEJSVJOZWDC-OAHLLOKOSA-N 0 0 478.954 2.496 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC ZINC000008879520 554774930 /nfs/dbraw/zinc/77/49/30/554774930.db2.gz YUVYIOPAEJPJSZ-UODYQJQCSA-N 0 0 492.528 2.073 50 0 biogenic JEAARN COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)C(=O)NCc2cccs2)cc1 ZINC000008883136 554777948 /nfs/dbraw/zinc/77/79/48/554777948.db2.gz OXLBQXXFDFWBBJ-UHFFFAOYSA-N 0 0 466.519 2.380 50 0 JEAARN O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008883388 554778219 /nfs/dbraw/zinc/77/82/19/554778219.db2.gz FKFGDOZYHQILDM-OAQYLSRUSA-N 0 0 499.589 2.286 50 0 JEAARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008891771 554780095 /nfs/dbraw/zinc/78/00/95/554780095.db2.gz QFXPKFAORWIVDZ-HSZRJFAPSA-N 0 0 488.541 2.406 50 0 JEAARN COC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC(C)C ZINC000008893299 554781938 /nfs/dbraw/zinc/78/19/38/554781938.db2.gz DBFZXPUXVSXDJL-HNNXBMFYSA-N 0 0 468.601 2.276 50 0 JEAARN Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccccc3F)n1C1CC1)c(=O)n2C ZINC000008896335 554785868 /nfs/dbraw/zinc/78/58/68/554785868.db2.gz AZWMRLXMRMNESZ-UHFFFAOYSA-N 0 0 455.519 2.349 50 0 JEAARN CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCCC2=O)s1 ZINC000008912383 554802399 /nfs/dbraw/zinc/80/23/99/554802399.db2.gz CHZJEYFWZPGRJM-UHFFFAOYSA-N 0 0 478.017 2.457 50 0 JEAARN CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1 ZINC000008912351 554802414 /nfs/dbraw/zinc/80/24/14/554802414.db2.gz HDWMGNSVQAIBQS-UHFFFAOYSA-N 0 0 479.001 2.376 50 0 JEAARN CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(C)CC2)s1 ZINC000008912436 554802633 /nfs/dbraw/zinc/80/26/33/554802633.db2.gz VRSJXMVPUJZJRX-UHFFFAOYSA-N 0 0 450.007 2.175 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1 ZINC000008920785 554817695 /nfs/dbraw/zinc/81/76/95/554817695.db2.gz HLTDYODZRKPELY-UHFFFAOYSA-N 0 0 457.552 2.073 50 0 JEAARN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008924238 554821614 /nfs/dbraw/zinc/82/16/14/554821614.db2.gz OYKYNGAMZLKTCI-UHFFFAOYSA-N 0 0 472.542 2.364 50 0 JEAARN Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000008934192 554828635 /nfs/dbraw/zinc/82/86/35/554828635.db2.gz FUKPBVBAONFZGF-UHFFFAOYSA-N 0 0 454.870 2.443 50 0 JEAARN C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C2=O ZINC000008938478 554831001 /nfs/dbraw/zinc/83/10/01/554831001.db2.gz LNECQIZBOTWIBU-CWTRNNRKSA-N 0 0 456.952 2.030 50 0 JEAARN C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C1=O ZINC000008939141 554831525 /nfs/dbraw/zinc/83/15/25/554831525.db2.gz DLZYHTCGZWSULS-OAHLLOKOSA-N 0 0 459.524 2.319 50 0 JEAARN CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O ZINC000008945202 554833176 /nfs/dbraw/zinc/83/31/76/554833176.db2.gz HTJJEFDTZDKJQC-QHCPKHFHSA-N 0 0 472.567 2.431 50 0 JEAARN Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)n1C ZINC000008945701 554833534 /nfs/dbraw/zinc/83/35/34/554833534.db2.gz HXSHXLLJLBWXPQ-UHFFFAOYSA-N 0 0 454.932 2.356 50 0 JEAARN CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(C)cc3)c3sc(C)nc3c2=O)CC1 ZINC000008955084 554836799 /nfs/dbraw/zinc/83/67/99/554836799.db2.gz AJIPCLIBBYQOBZ-UHFFFAOYSA-N 0 0 455.540 2.438 50 0 JEAARN O=C(c1ccncc1)N1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)CC1 ZINC000008965845 554841236 /nfs/dbraw/zinc/84/12/36/554841236.db2.gz DTBWMAYVLLOEOS-UHFFFAOYSA-N 0 0 453.502 2.438 50 0 JEAARN O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000008966110 554841973 /nfs/dbraw/zinc/84/19/73/554841973.db2.gz KABSCAZOPOQAPK-UHFFFAOYSA-N 0 0 491.635 2.398 50 0 JEAARN CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3cccc4cccc(c43)C2=O)NC(=O)N[C@H]1C ZINC000008987034 554849740 /nfs/dbraw/zinc/84/97/40/554849740.db2.gz SWUWGKOKPDXOHN-AWEZNQCLSA-N 0 0 479.489 2.278 50 0 JEAARN O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccs1 ZINC000008990611 554852169 /nfs/dbraw/zinc/85/21/69/554852169.db2.gz DKRGGSLYSLGDJW-UHFFFAOYSA-N 0 0 455.989 2.235 50 0 JEAARN Cn1c2nc(N3CCOCC3)n(CCCSc3nc4ccccc4s3)c2c(=O)[nH]c1=O ZINC000009001494 554859434 /nfs/dbraw/zinc/85/94/34/554859434.db2.gz IULZAXIDTLEHCX-UHFFFAOYSA-N 0 0 458.569 2.052 50 0 JEAARN CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)[C@@H]1CCS(=O)(=O)C1 ZINC000009003968 554859909 /nfs/dbraw/zinc/85/99/09/554859909.db2.gz SISXZMKEQBSYIZ-GFCCVEGCSA-N 0 0 455.627 2.002 50 0 JEAARN COc1ccc(-c2coc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1OC ZINC000009048786 554871226 /nfs/dbraw/zinc/87/12/26/554871226.db2.gz SBNIWFXGSNIZBI-HNNXBMFYSA-N 0 0 473.503 2.159 50 0 biogenic JEAARN CCNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1 ZINC000009054584 554873901 /nfs/dbraw/zinc/87/39/01/554873901.db2.gz PXIUFADHSOPTER-DEOSSOPVSA-N 0 0 466.494 2.003 50 0 JEAARN CCCN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009056612 554875241 /nfs/dbraw/zinc/87/52/41/554875241.db2.gz OZQJGIJCYIFRCE-UHFFFAOYSA-N 0 0 482.522 2.345 50 0 JEAARN CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000009056571 554875274 /nfs/dbraw/zinc/87/52/74/554875274.db2.gz ZHQCFLUDDFFPOY-WHEQGISXSA-N 0 0 459.934 2.426 50 0 JEAARN CC(C)n1nccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 ZINC000009056777 554875697 /nfs/dbraw/zinc/87/56/97/554875697.db2.gz RPCQTGKBSYWQPI-UHFFFAOYSA-N 0 0 492.583 2.266 50 0 JEAARN CCOc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000009092724 554891875 /nfs/dbraw/zinc/89/18/75/554891875.db2.gz GCXYDQWYBLNXMM-RUZDIDTESA-N 0 0 483.521 2.339 50 0 JEAARN C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1CCc2ccccc21 ZINC000009093326 554892163 /nfs/dbraw/zinc/89/21/63/554892163.db2.gz HDRFCOIXPBCBKB-MRXNPFEDSA-N 0 0 484.578 2.277 50 0 JEAARN CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCc4ccccn4)CC3=O)cc2)CC1 ZINC000009095642 554893488 /nfs/dbraw/zinc/89/34/88/554893488.db2.gz QJURZFAXJMKDND-SFHVURJKSA-N 0 0 456.568 2.172 50 0 JEAARN CCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 ZINC000009095627 554893521 /nfs/dbraw/zinc/89/35/21/554893521.db2.gz VRLWCSMQEATBAW-HNNXBMFYSA-N 0 0 461.540 2.384 50 0 JEAARN COc1ccc(C(=O)N[C@@H](CO)c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 ZINC000009095912 554894173 /nfs/dbraw/zinc/89/41/73/554894173.db2.gz MCTLBVIDMDORQZ-CJNGLKHVSA-N 0 0 490.611 2.480 50 0 JEAARN O=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(c2cnccn2)CC1 ZINC000009116190 554903411 /nfs/dbraw/zinc/90/34/11/554903411.db2.gz LONBZDIJKRTBQL-UHFFFAOYSA-N 0 0 481.534 2.011 50 0 JEAARN CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)cc21 ZINC000009116847 554905216 /nfs/dbraw/zinc/90/52/16/554905216.db2.gz PUQABNHOVQBIPY-UHFFFAOYSA-N 0 0 469.563 2.422 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)cc2C[C@@H]1C ZINC000009118139 554907790 /nfs/dbraw/zinc/90/77/90/554907790.db2.gz SDGDZWBOLYNCIC-INIZCTEOSA-N 0 0 456.568 2.096 50 0 JEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCCc1ccccn1 ZINC000009120179 554912763 /nfs/dbraw/zinc/91/27/63/554912763.db2.gz BWEHTAANLYOKNH-UHFFFAOYSA-N 0 0 480.590 2.207 50 0 JEAARN COCCn1cnc2c1c(=O)n(CC(=O)NCCc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1 ZINC000009120700 554914009 /nfs/dbraw/zinc/91/40/09/554914009.db2.gz GDWWQKMKTGXPSR-UHFFFAOYSA-N 0 0 495.967 2.067 50 0 JEAARN 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CCn1c(=O)c(C(=O)CSc2nnnn2C2CCCCC2)c(N)n(Cc2ccccc2)c1=O ZINC000009789152 555507279 /nfs/dbraw/zinc/50/72/79/555507279.db2.gz PQOJNYWDOQGCIM-UHFFFAOYSA-N 0 0 469.571 2.127 50 0 JEAARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O ZINC000009789760 555508759 /nfs/dbraw/zinc/50/87/59/555508759.db2.gz PPJWNCXZBZKENA-HSZRJFAPSA-N 0 0 470.551 2.363 50 0 JEAARN COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(OC(C)C)cc1)CC2 ZINC000019853348 555511864 /nfs/dbraw/zinc/51/18/64/555511864.db2.gz AFXYZLBLRKWUCA-FQEVSTJZSA-N 0 0 497.592 2.338 50 0 JEAARN COc1ccc(-c2nc(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 ZINC000009812730 555520427 /nfs/dbraw/zinc/52/04/27/555520427.db2.gz PDSXRLZGUNPNOA-UHFFFAOYSA-N 0 0 474.564 2.476 50 0 JEAARN C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009819669 555522994 /nfs/dbraw/zinc/52/29/94/555522994.db2.gz LVNGBSXSTYQWPD-LBPRGKRZSA-N 0 0 469.614 2.253 50 0 JEAARN 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QQCOLSAZVJGKEY-MLGOLLRUSA-N 0 0 461.565 2.306 50 0 JEAARN O=C(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011907145 555855270 /nfs/dbraw/zinc/85/52/70/555855270.db2.gz SBXSJSUENLNDFX-NRFANRHFSA-N 0 0 499.570 2.093 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(Cc2ccc(OC)cc2)CC(F)(F)F)c1 ZINC000021975537 555858551 /nfs/dbraw/zinc/85/85/51/555858551.db2.gz VNNJGOOTOBLYJU-UHFFFAOYSA-N 0 0 489.516 2.479 50 0 JEAARN COCCCN(C(=O)c1cnn(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000021973624 555858642 /nfs/dbraw/zinc/85/86/42/555858642.db2.gz MKEFQSKNVSLPAT-UHFFFAOYSA-N 0 0 488.548 2.345 50 0 JEAARN CCCCn1c(CSc2n[nH]c(=O)n2CCC)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000021977418 555858883 /nfs/dbraw/zinc/85/88/83/555858883.db2.gz DNWQJGRKYHNZQN-UHFFFAOYSA-N 0 0 469.571 2.322 50 0 JEAARN CCn1c(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000021986864 555859880 /nfs/dbraw/zinc/85/98/80/555859880.db2.gz QPXBULATASAZDG-CQSZACIVSA-N 0 0 484.534 2.034 50 0 JEAARN CC(C)(C)c1ccccc1OC[C@@H](O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O ZINC000022021190 555862826 /nfs/dbraw/zinc/86/28/26/555862826.db2.gz MRXDLUBEKNJXEX-FYSMJZIKSA-N 0 0 490.553 2.488 50 0 JEAARN CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nnc(C)s1 ZINC000015019852 555863367 /nfs/dbraw/zinc/86/33/67/555863367.db2.gz PZGFMGYNUSVFFX-UHFFFAOYSA-N 0 0 467.602 2.155 50 0 JEAARN CCOC(=O)C1=C(COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@H]1c1ccccc1 ZINC000022025250 555864196 /nfs/dbraw/zinc/86/41/96/555864196.db2.gz JXYAFPMQWIYPHD-NRFANRHFSA-N 0 0 476.493 2.063 50 0 JEAARN Cc1cc(N2CCN([C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)nc(C(C)C)n1 ZINC000015032857 555865306 /nfs/dbraw/zinc/86/53/06/555865306.db2.gz BHTOWHMYVNAZPB-GOSISDBHSA-N 0 0 474.631 2.308 50 0 JEAARN COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(Cc1cccc(C)n1)CC2 ZINC000015067215 555867469 /nfs/dbraw/zinc/86/74/69/555867469.db2.gz NBVKGJYNCGIEHX-UHFFFAOYSA-N 0 0 465.554 2.142 50 0 JEAARN CCOC(=O)C1=C(CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022063274 555868350 /nfs/dbraw/zinc/86/83/50/555868350.db2.gz NKTHJFLVSHWDLJ-YCRPNKLZSA-N 0 0 472.567 2.198 50 0 JEAARN CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 ZINC000011918227 555868944 /nfs/dbraw/zinc/86/89/44/555868944.db2.gz CDGLCKYUKCXUSU-SFHVURJKSA-N 0 0 494.591 2.448 50 0 JEAARN CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 ZINC000011918228 555868955 /nfs/dbraw/zinc/86/89/55/555868955.db2.gz CDGLCKYUKCXUSU-GOSISDBHSA-N 0 0 494.591 2.448 50 0 JEAARN O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000022069649 555870001 /nfs/dbraw/zinc/87/00/01/555870001.db2.gz VBNQIWYDAXOOMI-HXUWFJFHSA-N 0 0 463.625 2.297 50 0 JEAARN Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N(C)C ZINC000015087054 555875421 /nfs/dbraw/zinc/87/54/21/555875421.db2.gz ZXUMQKSJIPLKPN-UHFFFAOYSA-N 0 0 480.612 2.080 50 0 JEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N1CCC(c2ccccc2)=N1 ZINC000015090932 555876028 /nfs/dbraw/zinc/87/60/28/555876028.db2.gz ODZTWKCNZJLGHB-UHFFFAOYSA-N 0 0 490.532 2.215 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c1 ZINC000015091968 555876049 /nfs/dbraw/zinc/87/60/49/555876049.db2.gz WCMCGDGOVYPURH-UHFFFAOYSA-N 0 0 456.524 2.036 50 0 JEAARN O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCCC2)cc1 ZINC000011997602 555879339 /nfs/dbraw/zinc/87/93/39/555879339.db2.gz HZIKMUAFRLDABT-HXUWFJFHSA-N 0 0 481.571 2.008 50 0 JEAARN O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCCCCC2)cc1 ZINC000011998430 555881120 /nfs/dbraw/zinc/88/11/20/555881120.db2.gz SCTMUXIGKZXJHY-IBGZPJMESA-N 0 0 481.596 2.242 50 0 JEAARN CCOC(=O)CN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012000181 555882142 /nfs/dbraw/zinc/88/21/42/555882142.db2.gz BEDZGJBRVBZNNJ-VWLOTQADSA-N 0 0 466.490 2.024 50 0 JEAARN CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)nc2ccccc2c1=O ZINC000012000947 555882412 /nfs/dbraw/zinc/88/24/12/555882412.db2.gz FQABOPAWVAYUJW-QHCPKHFHSA-N 0 0 481.534 2.016 50 0 JEAARN O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(N2CCOCC2)nc1 ZINC000022189101 555883209 /nfs/dbraw/zinc/88/32/09/555883209.db2.gz BGCNHRNZMGZDIB-UHFFFAOYSA-N 0 0 457.556 2.156 50 0 JEAARN CC(C)NC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000022202611 555884605 /nfs/dbraw/zinc/88/46/05/555884605.db2.gz FQEDBLRMYNKZMY-UHFFFAOYSA-N 0 0 470.935 2.212 50 0 JEAARN CCOC(=O)c1c(C)c(C)sc1NC(=S)NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000015224340 555886126 /nfs/dbraw/zinc/88/61/26/555886126.db2.gz VSPVKBZENHXSEH-VZAMPYOESA-N 0 0 461.565 2.162 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)Cn3cc(NC(=O)c4ccoc4C)cn3)CC2)cc1 ZINC000012034943 555888578 /nfs/dbraw/zinc/88/85/78/555888578.db2.gz GIFFITJBIOVMAH-UHFFFAOYSA-N 0 0 451.483 2.030 50 0 JEAARN COc1cccc(C(=O)N2CCN(C(=O)C[C@@]3(c4ccccc4Cl)CC(=O)N(C)C3=O)CC2)c1 ZINC000012038051 555891326 /nfs/dbraw/zinc/89/13/26/555891326.db2.gz ZTPYOFKNBCRABN-RUZDIDTESA-N 0 0 483.952 2.350 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000015280839 555893707 /nfs/dbraw/zinc/89/37/07/555893707.db2.gz BEKSXJVUJFKHRW-UHFFFAOYSA-N 0 0 470.555 2.014 50 0 JEAARN CCn1nc(C)cc1C(=O)N1CCc2c(C(=O)NCc3cccc(OC)c3)c(OC)cc(=O)n2CC1 ZINC000012052680 555896728 /nfs/dbraw/zinc/89/67/28/555896728.db2.gz CAGXBXVXPOUZEI-UHFFFAOYSA-N 0 0 493.564 2.019 50 0 JEAARN Cc1sc2nc(CN3CCN(Cc4cc(=O)n5cccc(C)c5n4)CC3)[nH]c(=O)c2c1C ZINC000022247764 555898049 /nfs/dbraw/zinc/89/80/49/555898049.db2.gz RMDBQENWRJXFNG-UHFFFAOYSA-N 0 0 450.568 2.236 50 0 JEAARN CCNC(=O)NC(=O)CNc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F ZINC000015321846 555898709 /nfs/dbraw/zinc/89/87/09/555898709.db2.gz AKYQMPPJMSJWGI-UHFFFAOYSA-N 0 0 480.509 2.450 50 0 JEAARN COc1cccc(OCC(=O)NCCn2ncc3c2ncn(Cc2cccc(Cl)c2)c3=O)c1 ZINC000012071450 555901514 /nfs/dbraw/zinc/90/15/14/555901514.db2.gz GKRKHZOQVCZCEM-UHFFFAOYSA-N 0 0 467.913 2.499 50 0 JEAARN Cc1ncc2c(c1CNC(=O)C=Cc1ccccc1)CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C2 ZINC000012078556 555902409 /nfs/dbraw/zinc/90/24/09/555902409.db2.gz ZMPXYTNXQGSHLC-HKEMUXKASA-N 0 0 463.607 2.229 50 0 JEAARN CC(=O)[C@H]1CCCN(C(=O)c2cc(NS(=O)(=O)N(C)C)cc3nc(CC(C)C)n(C)c32)C1 ZINC000012098096 555905133 /nfs/dbraw/zinc/90/51/33/555905133.db2.gz DQYKLYHYGNZFOA-INIZCTEOSA-N 0 0 463.604 2.431 50 0 JEAARN CCOCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1 ZINC000015414788 555906590 /nfs/dbraw/zinc/90/65/90/555906590.db2.gz WGZSNETUIAGYCN-NRFANRHFSA-N 0 0 494.552 2.133 50 0 biogenic JEAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCCC1)N(C)CC3)OCO2 ZINC000015415065 555906901 /nfs/dbraw/zinc/90/69/01/555906901.db2.gz CRLXITHXYFAPTH-FQEVSTJZSA-N 0 0 462.510 2.213 50 0 biogenic JEAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C(F)(F)F)c1)N(C)CC3)OCO2 ZINC000015415526 555907706 /nfs/dbraw/zinc/90/77/06/555907706.db2.gz QVNNCHGLXPRYBN-MRXNPFEDSA-N 0 0 476.415 2.478 50 0 biogenic JEAARN CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1 ZINC000022269398 555908092 /nfs/dbraw/zinc/90/80/92/555908092.db2.gz HJCPPQKOHOBXAR-UHFFFAOYSA-N 0 0 470.931 2.218 50 0 JEAARN C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O ZINC000015438107 555908841 /nfs/dbraw/zinc/90/88/41/555908841.db2.gz KKIDBBBRQYUHQN-IVZQSRNASA-N 0 0 474.539 2.197 50 0 JEAARN C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000015474688 555910556 /nfs/dbraw/zinc/91/05/56/555910556.db2.gz GQGNQIZGPIIDCO-OAHLLOKOSA-N 0 0 496.511 2.386 50 0 JEAARN COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(OC)c1)CC2 ZINC000012130732 555911736 /nfs/dbraw/zinc/91/17/36/555911736.db2.gz UQOYHQXGPKIARU-UHFFFAOYSA-N 0 0 463.490 2.316 50 0 JEAARN COCCCN1C(=O)C[C@@](CC(=O)N(C)CCn2nc(C)cc2C)(c2ccccc2OC)C1=O ZINC000012134838 555913019 /nfs/dbraw/zinc/91/30/19/555913019.db2.gz GHWMKEJHEMOFNU-VWLOTQADSA-N 0 0 470.570 2.090 50 0 JEAARN O=C(C=Cc1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@H]1CCCO1 ZINC000012136968 555914171 /nfs/dbraw/zinc/91/41/71/555914171.db2.gz SJUOGYOTFJHILB-XFOPUKRJSA-N 0 0 481.574 2.167 50 0 JEAARN COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 ZINC000015543651 555914281 /nfs/dbraw/zinc/91/42/81/555914281.db2.gz WGAZAXPHCCKFGB-UHFFFAOYSA-N 0 0 452.555 2.087 50 0 JEAARN Cn1cnc2c1c(=O)n(CC(=O)Oc1ccc(-c3ccc(Br)cc3)cc1)c(=O)n2C ZINC000015598503 555917692 /nfs/dbraw/zinc/91/76/92/555917692.db2.gz DUGOZMLVIFNUGW-UHFFFAOYSA-N 0 0 469.295 2.469 50 0 JEAARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O ZINC000015613955 555919243 /nfs/dbraw/zinc/91/92/43/555919243.db2.gz WZNZHVCMKGMMQM-FIKIJFGZSA-N 0 0 454.449 2.295 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)C(F)(F)C(F)F)CC2)c1 ZINC000022349129 555923874 /nfs/dbraw/zinc/92/38/74/555923874.db2.gz 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C[C@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCOCC2)NC(=O)NC1=O ZINC000023865239 556093905 /nfs/dbraw/zinc/09/39/05/556093905.db2.gz WIEXOXJSPZAIIB-XMMPIXPASA-N 0 0 468.579 2.139 50 0 JEAARN O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000023867112 556095533 /nfs/dbraw/zinc/09/55/33/556095533.db2.gz RWYYSWWZLDWZFI-FQEVSTJZSA-N 0 0 475.636 2.428 50 0 JEAARN COc1cc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc(OC)c1OCC(N)=O ZINC000023872942 556095741 /nfs/dbraw/zinc/09/57/41/556095741.db2.gz MDJVVWNPOHPYRX-UHFFFAOYSA-N 0 0 498.399 2.350 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)C2)cc1 ZINC000023873076 556096256 /nfs/dbraw/zinc/09/62/56/556096256.db2.gz PWHIPNORGBCEJD-URXFXBBRSA-N 0 0 487.622 2.286 50 0 JEAARN O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1)N1CCCC1 ZINC000023873271 556096787 /nfs/dbraw/zinc/09/67/87/556096787.db2.gz AXKPPJJGNWNINT-UHFFFAOYSA-N 0 0 455.627 2.039 50 0 JEAARN COc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1 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O=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000024092558 556121029 /nfs/dbraw/zinc/12/10/29/556121029.db2.gz GVHYYKALFIPQDG-UHFFFAOYSA-N 0 0 484.582 2.081 50 0 JEAARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NCC1CCCCC1 ZINC000012879439 556123151 /nfs/dbraw/zinc/12/31/51/556123151.db2.gz YUNXZLMIMXUNKL-QGZVFWFLSA-N 0 0 494.610 2.487 50 0 JEAARN O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012907367 556126144 /nfs/dbraw/zinc/12/61/44/556126144.db2.gz JWIVNZQZTORGHF-IBGZPJMESA-N 0 0 488.635 2.099 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000024471872 556132112 /nfs/dbraw/zinc/13/21/12/556132112.db2.gz CQZIHFSDCCAICN-SFHVURJKSA-N 0 0 471.645 2.441 50 0 JEAARN CN(C(=O)COc1ccc(F)cc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012916258 556135506 /nfs/dbraw/zinc/13/55/06/556135506.db2.gz SWFCRSZKFGREMM-UHFFFAOYSA-N 0 0 477.290 2.111 50 0 JEAARN COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc4c(c3)CCC4)c(=O)c2cc1OC 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CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c(=O)[nH]c1=O ZINC000012945053 556157041 /nfs/dbraw/zinc/15/70/41/556157041.db2.gz WQDBZDILGRJMHI-MRXNPFEDSA-N 0 0 473.549 2.409 50 0 JEAARN CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000016752725 556157510 /nfs/dbraw/zinc/15/75/10/556157510.db2.gz VKWUHCPFJGABLW-ZDUSSCGKSA-N 0 0 478.379 2.016 50 0 JEAARN CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000012948524 556159031 /nfs/dbraw/zinc/15/90/31/556159031.db2.gz FNFJOWICKJYBBJ-KRWDZBQOSA-N 0 0 486.432 2.319 50 0 JEAARN CCOC(=O)c1c(Cc2ccc3c(c2)OCO3)c(C)sc1NC(=O)COC(=O)[C@H]1CCC(=O)N1 ZINC000024842399 556160621 /nfs/dbraw/zinc/16/06/21/556160621.db2.gz UTAFWQFSHSZNLD-OAHLLOKOSA-N 0 0 488.518 2.313 50 0 JEAARN O=C(CN1CCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000012973553 556165172 /nfs/dbraw/zinc/16/51/72/556165172.db2.gz YFQBYUAKZKFEGH-LSDHHAIUSA-N 0 0 496.408 2.125 50 0 JEAARN O=C(CCCNS(=O)(=O)c1ccc(F)cc1F)NCc1ccc(N2CCCC2=O)cc1 ZINC000012974331 556166076 /nfs/dbraw/zinc/16/60/76/556166076.db2.gz HAKQULUSPQSKDE-UHFFFAOYSA-N 0 0 451.495 2.467 50 0 JEAARN CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000024972054 556166202 /nfs/dbraw/zinc/16/62/02/556166202.db2.gz DTTLFKXJGJVAMP-UHFFFAOYSA-N 0 0 486.516 2.202 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000012977943 556170534 /nfs/dbraw/zinc/17/05/34/556170534.db2.gz ZJSDDJBRAANRAO-UHFFFAOYSA-N 0 0 461.628 2.477 50 0 JEAARN CC(C)Cn1cnc2c1c(=O)n(CCOc1ccc(S(=O)(=O)N(C)C)cc1)c(=O)n2CC(C)C ZINC000024992270 556171162 /nfs/dbraw/zinc/17/11/62/556171162.db2.gz QNGIDXHGOZHTAM-UHFFFAOYSA-N 0 0 491.614 2.001 50 0 JEAARN CCOC(=O)C1=C(CNc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)NC(=O)N[C@@H]1C ZINC000024992434 556171266 /nfs/dbraw/zinc/17/12/66/556171266.db2.gz KJMVMKXSNCPUPP-OAHLLOKOSA-N 0 0 480.587 2.190 50 0 JEAARN CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccc(S(C)(=O)=O)nn4)c3)ccc21 ZINC000016890399 556171542 /nfs/dbraw/zinc/17/15/42/556171542.db2.gz PMMSFZZUZBOWPV-UHFFFAOYSA-N 0 0 472.548 2.257 50 0 JEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)O[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O ZINC000012979710 556172692 /nfs/dbraw/zinc/17/26/92/556172692.db2.gz UVDLOLHRBZNZGL-SFHVURJKSA-N 0 0 487.509 2.019 50 0 JEAARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCN1c2ccccc2O[C@H](C)C1=O ZINC000012980147 556173303 /nfs/dbraw/zinc/17/33/03/556173303.db2.gz YQBQQPFKNKXPAN-MRXNPFEDSA-N 0 0 453.495 2.449 50 0 JEAARN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)n1c(=O)oc2ccccc21 ZINC000012980314 556173305 /nfs/dbraw/zinc/17/33/05/556173305.db2.gz GMYAMXFMHMKYFX-ZDUSSCGKSA-N 0 0 467.906 2.481 50 0 JEAARN C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1nnc2ccccn21 ZINC000012981425 556174498 /nfs/dbraw/zinc/17/44/98/556174498.db2.gz JAXNGDUBMRMAKX-AWEZNQCLSA-N 0 0 493.387 2.269 50 0 JEAARN CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1 ZINC000012984029 556177651 /nfs/dbraw/zinc/17/76/51/556177651.db2.gz VIVWPKLIUUBNSU-JKSUJKDBSA-N 0 0 491.541 2.436 50 0 JEAARN Cc1cccc(NC(=O)CN2CCN(C(=O)NCc3cccnc3N3CCOCC3)CC2)c1C ZINC000012984897 556178513 /nfs/dbraw/zinc/17/85/13/556178513.db2.gz AJXMTTNBBHUWJA-UHFFFAOYSA-N 0 0 466.586 2.001 50 0 JEAARN C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012985225 556178972 /nfs/dbraw/zinc/17/89/72/556178972.db2.gz FLOCREBBJLCGJA-OCCSQVGLSA-N 0 0 471.630 2.499 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000012993136 556185363 /nfs/dbraw/zinc/18/53/63/556185363.db2.gz KHCZGOCNSYQJED-FQEVSTJZSA-N 0 0 489.594 2.441 50 0 JEAARN COc1ccc(S(=O)(=O)[C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)c2ccco2)cc1 ZINC000016954348 556185362 /nfs/dbraw/zinc/18/53/62/556185362.db2.gz OUKWMLDXNSOHHT-FQEVSTJZSA-N 0 0 468.487 2.216 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCN(Cn3nnc(-c4ccccc4)n3)CC2)cc1OCC ZINC000012993233 556185685 /nfs/dbraw/zinc/18/56/85/556185685.db2.gz BNMJKQKVXCMGRP-UHFFFAOYSA-N 0 0 472.571 2.102 50 0 JEAARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(I)cc1 ZINC000012995383 556187816 /nfs/dbraw/zinc/18/78/16/556187816.db2.gz CMGNQULMSGIDRF-UHFFFAOYSA-N 0 0 486.331 2.242 50 0 JEAARN CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1ncc(-c2ccccc2)n1C1CC1 ZINC000025149223 556189095 /nfs/dbraw/zinc/18/90/95/556189095.db2.gz WLUBTASFYJDPEK-KRWDZBQOSA-N 0 0 476.624 2.129 50 0 JEAARN Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000012997176 556189699 /nfs/dbraw/zinc/18/96/99/556189699.db2.gz KIHMYWKJTFWYPS-UHFFFAOYSA-N 0 0 498.527 2.346 50 0 JEAARN Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000013001089 556193830 /nfs/dbraw/zinc/19/38/30/556193830.db2.gz WJQOOKYZBIEGKE-NRFANRHFSA-N 0 0 493.589 2.009 50 0 JEAARN COC(=O)c1cc(CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)ccc1OC ZINC000013001347 556194412 /nfs/dbraw/zinc/19/44/12/556194412.db2.gz ASAUHTHLIHXTCL-UHFFFAOYSA-N 0 0 452.504 2.338 50 0 JEAARN CC(C)Cn1nnnc1SCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000013004093 556196244 /nfs/dbraw/zinc/19/62/44/556196244.db2.gz KRHFFJZSWHUKLL-UHFFFAOYSA-N 0 0 485.536 2.223 50 0 JEAARN C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000013004187 556196632 /nfs/dbraw/zinc/19/66/32/556196632.db2.gz CIWRASIHITVLRY-CALCHBBNSA-N 0 0 480.583 2.191 50 0 JEAARN CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cn4ccnc4)c3)cc2)CC1 ZINC000025173033 556202278 /nfs/dbraw/zinc/20/22/78/556202278.db2.gz RZGFPBQUDUFMQV-UHFFFAOYSA-N 0 0 467.551 2.037 50 0 JEAARN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1 ZINC000013011616 556203582 /nfs/dbraw/zinc/20/35/82/556203582.db2.gz ZHPAXNHGMCNZNJ-UHFFFAOYSA-N 0 0 469.544 2.103 50 0 JEAARN CCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013012551 556204204 /nfs/dbraw/zinc/20/42/04/556204204.db2.gz INQWYYXYTAVPSX-UHFFFAOYSA-N 0 0 461.522 2.351 50 0 JEAARN CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1 ZINC000025234038 556205815 /nfs/dbraw/zinc/20/58/15/556205815.db2.gz MUFLEPKEJZGNEY-TZIWHRDSSA-N 0 0 489.613 2.309 50 0 JEAARN O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000025456462 556216592 /nfs/dbraw/zinc/21/65/92/556216592.db2.gz MNJHSTWLCHQIBI-UHFFFAOYSA-N 0 0 457.430 2.429 50 0 JEAARN O=C(COC(=O)c1c[nH]c2ccccc12)N1CCN(C(=O)COC(=O)c2c[nH]c3ccccc23)CC1 ZINC000017117771 556218944 /nfs/dbraw/zinc/21/89/44/556218944.db2.gz SWOWEAIATCBEQR-UHFFFAOYSA-N 0 0 488.500 2.334 50 0 JEAARN Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)c1 ZINC000017135575 556221960 /nfs/dbraw/zinc/22/19/60/556221960.db2.gz RIULZGLHPNUEJU-UHFFFAOYSA-N 0 0 466.498 2.413 50 0 JEAARN CCCCCCC(=O)N[C@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000025575884 556222539 /nfs/dbraw/zinc/22/25/39/556222539.db2.gz ZRWBTCLKCQDWQF-ZYHUDNBSSA-N 0 0 452.857 2.421 50 0 JEAARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OC)cc1OC ZINC000025702423 556231061 /nfs/dbraw/zinc/23/10/61/556231061.db2.gz UNGMCGCNILYDQD-UHFFFAOYSA-N 0 0 490.509 2.079 50 0 JEAARN O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 ZINC000017170169 556231402 /nfs/dbraw/zinc/23/14/02/556231402.db2.gz IMCXUYKQUCLDRK-UHFFFAOYSA-N 0 0 469.972 2.380 50 0 JEAARN O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 ZINC000013036838 556232044 /nfs/dbraw/zinc/23/20/44/556232044.db2.gz VJEGULWAYZMNOJ-UHFFFAOYSA-N 0 0 453.462 2.279 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2)C[C@H](C)O1 ZINC000013037752 556232769 /nfs/dbraw/zinc/23/27/69/556232769.db2.gz UFOMYWJYDQGCSO-HDICACEKSA-N 0 0 459.568 2.153 50 0 JEAARN COC(=O)c1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000025778061 556233472 /nfs/dbraw/zinc/23/34/72/556233472.db2.gz ROEMIQNOLRKYIG-QHCPKHFHSA-N 0 0 491.592 2.473 50 0 JEAARN CCc1ccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000025782443 556234490 /nfs/dbraw/zinc/23/44/90/556234490.db2.gz NQLOFICGMHMMKH-IBGZPJMESA-N 0 0 463.538 2.062 50 0 JEAARN CCC1(CC)NC(=O)N(CC(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)C1=O ZINC000013040643 556244283 /nfs/dbraw/zinc/24/42/83/556244283.db2.gz CKDIGKFTSXZGHE-PTNGSMBKSA-N 0 0 462.503 2.089 50 0 JEAARN CCCCN(C(=O)COC(=O)c1cc(C)nc2ccccc21)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000013042544 556249596 /nfs/dbraw/zinc/24/95/96/556249596.db2.gz GRAMMPNUSFQLFW-UHFFFAOYSA-N 0 0 467.526 2.376 50 0 JEAARN C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000026190930 556250728 /nfs/dbraw/zinc/25/07/28/556250728.db2.gz MLHJQJVARWVQFD-OWCLPIDISA-N 0 0 478.537 2.004 50 0 JEAARN CCOc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1 ZINC000017316036 556257991 /nfs/dbraw/zinc/25/79/91/556257991.db2.gz AYHDNCGGBWHMTF-UHFFFAOYSA-N 0 0 478.534 2.364 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000026687608 556259298 /nfs/dbraw/zinc/25/92/98/556259298.db2.gz QTIWNFYEIQHEMS-JGZDWKDESA-N 0 0 496.516 2.481 50 0 JEAARN CN1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c2nc3ccccc3nc21 ZINC000017364666 556260046 /nfs/dbraw/zinc/26/00/46/556260046.db2.gz XMOINGKEMQOIQL-UHFFFAOYSA-N 0 0 468.535 2.438 50 0 JEAARN COc1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013063593 556260458 /nfs/dbraw/zinc/26/04/58/556260458.db2.gz SUBMJEUFKOVEOH-UHFFFAOYSA-N 0 0 485.528 2.379 50 0 JEAARN COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000017599256 556262770 /nfs/dbraw/zinc/26/27/70/556262770.db2.gz ATFQSTWBVPROKZ-UHFFFAOYSA-N 0 0 484.534 2.461 50 0 JEAARN CCC(=O)N[C@H](NC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl ZINC000026841532 556264085 /nfs/dbraw/zinc/26/40/85/556264085.db2.gz UKWLZBCJIHPMCC-FIXISWKDSA-N 0 0 451.807 2.364 50 0 biogenic JEAARN O=C(CSc1ncnc2sccc21)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000017714683 556264204 /nfs/dbraw/zinc/26/42/04/556264204.db2.gz UAPOTUPZXSKUQG-CQSZACIVSA-N 0 0 469.610 2.285 50 0 JEAARN COCCOC(=O)c1sc2[nH]c(CN(C)CC(=O)Nc3ccc(F)cc3)nc(=O)c2c1C ZINC000013069890 556266759 /nfs/dbraw/zinc/26/67/59/556266759.db2.gz QFSMLEUENHUTGJ-UHFFFAOYSA-N 0 0 462.503 2.306 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)NC(=O)N[C@H]1C ZINC000026972267 556267871 /nfs/dbraw/zinc/26/78/71/556267871.db2.gz NYHZCMKGOMYBNA-ZDUSSCGKSA-N 0 0 459.886 2.225 50 0 JEAARN O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000017847739 556268823 /nfs/dbraw/zinc/26/88/23/556268823.db2.gz LDTVVHFTHZFPJJ-UHFFFAOYSA-N 0 0 469.441 2.146 50 0 JEAARN NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1 ZINC000017892791 556270330 /nfs/dbraw/zinc/27/03/30/556270330.db2.gz RIWRFYMIBQHYJK-UHFFFAOYSA-N 0 0 482.942 2.342 50 0 JEAARN COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000013071958 556270404 /nfs/dbraw/zinc/27/04/04/556270404.db2.gz DPVNPYHMDCZPQP-CSKARUKUSA-N 0 0 485.606 2.387 50 0 JEAARN CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000013074024 556274603 /nfs/dbraw/zinc/27/46/03/556274603.db2.gz CVHZZGLMUHTHOO-DVECYGJZSA-N 0 0 477.627 2.423 50 0 JEAARN C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)ccc2Cl)C1 ZINC000027258294 556275669 /nfs/dbraw/zinc/27/56/69/556275669.db2.gz UIOFZIHMNRNHQT-HNNXBMFYSA-N 0 0 492.001 2.344 50 0 JEAARN COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC ZINC000013095327 556287026 /nfs/dbraw/zinc/28/70/26/556287026.db2.gz FUSNOCBSEAWMDA-SFHVURJKSA-N 0 0 491.610 2.492 50 0 JEAARN COc1ccc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000013095351 556287399 /nfs/dbraw/zinc/28/73/99/556287399.db2.gz BQUKPQJYXHYWNA-UHFFFAOYSA-N 0 0 487.622 2.224 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3C[C@H]4CCC[C@@H](C3)C4=O)CC2)c(C)c1 ZINC000013095436 556287705 /nfs/dbraw/zinc/28/77/05/556287705.db2.gz INOFXCGFEVSBGT-YOFSQIOKSA-N 0 0 476.595 2.075 50 0 JEAARN CCN(CC)c1nc(O)c(CC(=O)Nc2cccc(C(=O)NCc3nnc4ccccn43)c2)s1 ZINC000018124031 556291215 /nfs/dbraw/zinc/29/12/15/556291215.db2.gz UCZDAHLDTMGAHX-KRWDZBQOSA-N 0 0 479.566 2.328 50 0 JEAARN O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000013096903 556292057 /nfs/dbraw/zinc/29/20/57/556292057.db2.gz VYJDRSJBWSURPX-UHFFFAOYSA-N 0 0 468.535 2.180 50 0 JEAARN C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2ncccn2)CC1 ZINC000013097221 556293249 /nfs/dbraw/zinc/29/32/49/556293249.db2.gz AGTRHAMHLQNVDW-KRWDZBQOSA-N 0 0 493.033 2.454 50 0 JEAARN Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)CC2)cc1 ZINC000027545621 556294537 /nfs/dbraw/zinc/29/45/37/556294537.db2.gz DJJJMPCNGMFRLE-UHFFFAOYSA-N 0 0 493.656 2.122 50 0 JEAARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c[nH]c(=S)n1-c1ccccc1 ZINC000018151731 556294742 /nfs/dbraw/zinc/29/47/42/556294742.db2.gz 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2.238 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)cc2sc1=O ZINC000065032786 569652394 /nfs/dbraw/zinc/65/23/94/569652394.db2.gz XDAJYZUTTDMOOC-MRXNPFEDSA-N 0 0 475.592 2.383 50 0 JEAARN CCOc1ccccc1CNC(=O)Cn1c(=O)c2cnc(-c3ccc(C)cc3)nc2n(C)c1=O ZINC000065057208 569654351 /nfs/dbraw/zinc/65/43/51/569654351.db2.gz VXJSZMGDVTYBTP-UHFFFAOYSA-N 0 0 459.506 2.181 50 0 JEAARN CN1OC[C@@H](S(=O)(=O)NCCCN2CCCC2=O)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000034739120 569654838 /nfs/dbraw/zinc/65/48/38/569654838.db2.gz ZLDZDEPKTOYGGW-ISKFKSNPSA-N 0 0 473.595 2.484 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)N2CCN(C(=O)C3CCCCC3)CC2)CC1 ZINC000065061609 569655473 /nfs/dbraw/zinc/65/54/73/569655473.db2.gz UDWUWBFAHOHZSF-UHFFFAOYSA-N 0 0 480.631 2.333 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)CC1 ZINC000065061605 569655476 /nfs/dbraw/zinc/65/54/76/569655476.db2.gz JTXKPTHNFUAQPQ-UHFFFAOYSA-N 0 0 488.610 2.375 50 0 JEAARN C[C@H](C(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000065062428 569655961 /nfs/dbraw/zinc/65/59/61/569655961.db2.gz SAZXNSQDDAWZTO-LBPRGKRZSA-N 0 0 451.408 2.406 50 0 JEAARN C[C@@H](C(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000065062430 569655976 /nfs/dbraw/zinc/65/59/76/569655976.db2.gz SAZXNSQDDAWZTO-GFCCVEGCSA-N 0 0 451.408 2.406 50 0 JEAARN CN1CCN(c2nc(N3CCCCC3)nc3c2CN(C(=O)Cc2ccc(F)cc2)CC3)CC1 ZINC000034756150 569656532 /nfs/dbraw/zinc/65/65/32/569656532.db2.gz SIMAZTVEJIUFNS-UHFFFAOYSA-N 0 0 452.578 2.485 50 0 JEAARN CC(C)n1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)cc2oc1=O ZINC000065075901 569658181 /nfs/dbraw/zinc/65/81/81/569658181.db2.gz AFSHLGLMOABSDH-UHFFFAOYSA-N 0 0 473.507 2.051 50 0 JEAARN C[C@@H](CC(=O)N1CCC2(CC1)OCCO2)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000065077444 569658406 /nfs/dbraw/zinc/65/84/06/569658406.db2.gz FPDJVOHSHROZQA-AWEZNQCLSA-N 0 0 454.570 2.039 50 0 biogenic JEAARN CC1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3CC(=O)NCc2cccnc2)CC1 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458.902 2.384 50 0 JEAARN O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(Cn2c(=O)oc3ccccc32)no1 ZINC000065111664 569664670 /nfs/dbraw/zinc/66/46/70/569664670.db2.gz ZYMPSNDBUIBDAC-UHFFFAOYSA-N 0 0 480.500 2.107 50 0 JEAARN COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCC2(CC1)OCCO2 ZINC000065116022 569666137 /nfs/dbraw/zinc/66/61/37/569666137.db2.gz COMHNZFWTPLAOZ-UHFFFAOYSA-N 0 0 451.501 2.145 50 0 JEAARN CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000034850675 569667124 /nfs/dbraw/zinc/66/71/24/569667124.db2.gz IITWFBWEFCVAAG-UHFFFAOYSA-N 0 0 463.581 2.125 50 0 JEAARN COc1cc(CNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)cc(OC)c1OC ZINC000065117573 569667138 /nfs/dbraw/zinc/66/71/38/569667138.db2.gz HDRZRTKSAPOLNA-UHFFFAOYSA-N 0 0 479.486 2.181 50 0 JEAARN O=C1CCCN1c1ccc(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)cc1 ZINC000065129351 569667270 /nfs/dbraw/zinc/66/72/70/569667270.db2.gz WMNNQQHQSXDJKT-UHFFFAOYSA-N 0 0 469.567 2.236 50 0 JEAARN O=c1n2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2nn1Cc1ccccc1 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Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012789208 195130490 /nfs/dbraw/zinc/13/04/90/195130490.db2.gz NAWHLQWUHHPACG-UHFFFAOYSA-N 0 0 457.596 2.016 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)C2)cc1 ZINC000012795389 195135538 /nfs/dbraw/zinc/13/55/38/195135538.db2.gz LOLACAYJGWRLKM-QFIPXVFZSA-N 0 0 499.633 2.375 50 0 JEAARN CSCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000012795941 195135999 /nfs/dbraw/zinc/13/59/99/195135999.db2.gz SOMPFDSHVDNWIO-OKZBNKHCSA-N 0 0 467.613 2.172 50 0 JEAARN CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN1c2ccccc2OCCC1=O ZINC000012797395 195137042 /nfs/dbraw/zinc/13/70/42/195137042.db2.gz YUMNONFWEGSDSW-UHFFFAOYSA-N 0 0 466.494 2.105 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)cc1 ZINC000012799524 195138308 /nfs/dbraw/zinc/13/83/08/195138308.db2.gz JQKULAZTIYBRRD-QHCPKHFHSA-N 0 0 457.552 2.489 50 0 JEAARN C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012810750 195144250 /nfs/dbraw/zinc/14/42/50/195144250.db2.gz PTTAUAMBDIQBCB-ZDUSSCGKSA-N 0 0 495.941 2.459 50 0 JEAARN CCc1nn2c(nc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc2=O)s1 ZINC000012812561 195145018 /nfs/dbraw/zinc/14/50/18/195145018.db2.gz AGLGMZFPPPVKTB-UHFFFAOYSA-N 0 0 493.592 2.168 50 0 JEAARN C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(N3CCCC3=O)cc2)NC(=O)NC1=O ZINC000012814941 195146302 /nfs/dbraw/zinc/14/63/02/195146302.db2.gz QKUIFESUXPOTMJ-QHCPKHFHSA-N 0 0 452.536 2.434 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1C(N)=O ZINC000012820386 195149164 /nfs/dbraw/zinc/14/91/64/195149164.db2.gz PXCSOSUDOVKXTP-UHFFFAOYSA-N 0 0 476.942 2.184 50 0 JEAARN COc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)NC1CC1 ZINC000012820252 195149172 /nfs/dbraw/zinc/14/91/72/195149172.db2.gz RMPVWZLIIZZECR-UHFFFAOYSA-N 0 0 463.537 2.408 50 0 JEAARN O=C(Nc1nc2c(s1)CCCCC2)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012829525 195151002 /nfs/dbraw/zinc/15/10/02/195151002.db2.gz AIRIYWQKBOBYMX-CQSZACIVSA-N 0 0 469.610 2.130 50 0 JEAARN CCCCN(C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000012853696 195156076 /nfs/dbraw/zinc/15/60/76/195156076.db2.gz UDLSEKVTSOSOAW-IBGZPJMESA-N 0 0 469.586 2.409 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(NC(C)=O)cc1 ZINC000012854354 195156469 /nfs/dbraw/zinc/15/64/69/195156469.db2.gz ZKMDKYDGZPEWLF-LJQANCHMSA-N 0 0 493.607 2.133 50 0 JEAARN CC(C)CN(C(=O)COC(=O)C=Cc1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012868143 195162406 /nfs/dbraw/zinc/16/24/06/195162406.db2.gz CHYYHGSELYMAAF-ZHACJKMWSA-N 0 0 482.562 2.474 50 0 JEAARN COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1OC ZINC000012874730 195165456 /nfs/dbraw/zinc/16/54/56/195165456.db2.gz MDESCSDDMCKHNL-UHFFFAOYSA-N 0 0 454.495 2.448 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCCCCC3)CC2)cc1 ZINC000012877709 195167046 /nfs/dbraw/zinc/16/70/46/195167046.db2.gz HTNPPMMTGJTMNE-QGZVFWFLSA-N 0 0 452.573 2.430 50 0 JEAARN CC(=O)c1cccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000012878185 195167373 /nfs/dbraw/zinc/16/73/73/195167373.db2.gz OBYKDNMSCLOROM-UHFFFAOYSA-N 0 0 455.540 2.258 50 0 JEAARN O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)N1CCN(CCc2ccccc2)CC1 ZINC000012878793 195167708 /nfs/dbraw/zinc/16/77/08/195167708.db2.gz WIJXDQUVZRXFDN-UHFFFAOYSA-N 0 0 477.392 2.226 50 0 JEAARN O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000012880230 195167890 /nfs/dbraw/zinc/16/78/90/195167890.db2.gz NLLJHOWYCCTZAJ-IBGZPJMESA-N 0 0 484.578 2.264 50 0 JEAARN CCSc1nnc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000012881546 195168732 /nfs/dbraw/zinc/16/87/32/195168732.db2.gz XTKBDSQAHLURSL-FNORWQNLSA-N 0 0 470.598 2.332 50 0 JEAARN Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012882743 195169218 /nfs/dbraw/zinc/16/92/18/195169218.db2.gz WDOSHAZEVLFMIE-VLMJQKPGSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012882736 195169227 /nfs/dbraw/zinc/16/92/27/195169227.db2.gz WDOSHAZEVLFMIE-PTNLABRWSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN CC(C)Cc1noc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000012882841 195169476 /nfs/dbraw/zinc/16/94/76/195169476.db2.gz HMFKYWNNTPWDJT-UHFFFAOYSA-N 0 0 485.994 2.013 50 0 JEAARN Cn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nnc1-c1ccccc1 ZINC000012885207 195170164 /nfs/dbraw/zinc/17/01/64/195170164.db2.gz BGINVBCZVQLEBX-HXUWFJFHSA-N 0 0 479.562 2.085 50 0 JEAARN CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1=O ZINC000012885764 195170395 /nfs/dbraw/zinc/17/03/95/195170395.db2.gz XPOLKXKHHXBXKB-UHFFFAOYSA-N 0 0 471.535 2.356 50 0 JEAARN Cc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1 ZINC000012888363 195171533 /nfs/dbraw/zinc/17/15/33/195171533.db2.gz APFKWSJYGQMOAL-LJQANCHMSA-N 0 0 459.543 2.016 50 0 JEAARN COc1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1S(=O)(=O)N1CCOCC1 ZINC000012888730 195171609 /nfs/dbraw/zinc/17/16/09/195171609.db2.gz JWXHUKPDJSWOQX-UHFFFAOYSA-N 0 0 478.552 2.399 50 0 JEAARN Cc1ccc(CN2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1 ZINC000012888354 195171632 /nfs/dbraw/zinc/17/16/32/195171632.db2.gz APFKWSJYGQMOAL-IBGZPJMESA-N 0 0 459.543 2.016 50 0 JEAARN CC(C)Cn1c(N)c(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(=O)n(C)c1=O ZINC000012890686 195172765 /nfs/dbraw/zinc/17/27/65/195172765.db2.gz FALNHAUPXSRFLW-LBPRGKRZSA-N 0 0 477.518 2.422 50 0 JEAARN COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000012890625 195172875 /nfs/dbraw/zinc/17/28/75/195172875.db2.gz BECMUQQEVXOZFL-FQEVSTJZSA-N 0 0 469.538 2.314 50 0 biogenic JEAARN O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012893822 195174357 /nfs/dbraw/zinc/17/43/57/195174357.db2.gz PFXBFDVKAUYKIN-JOCHJYFZSA-N 0 0 482.606 2.037 50 0 JEAARN COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC ZINC000012894100 195174575 /nfs/dbraw/zinc/17/45/75/195174575.db2.gz IRKPLGQHGBYIDY-RSPLEMODSA-N 0 0 464.474 2.353 50 0 biogenic JEAARN O=C(CCNC(=O)c1ccc2ccccc2c1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000012894104 195174693 /nfs/dbraw/zinc/17/46/93/195174693.db2.gz RPDNFKFBYYRNRF-UHFFFAOYSA-N 0 0 495.601 2.438 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1 ZINC000012894573 195174717 /nfs/dbraw/zinc/17/47/17/195174717.db2.gz UPBIJHQZILZIKW-QHCPKHFHSA-N 0 0 469.563 2.492 50 0 JEAARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c1C ZINC000012895141 195174939 /nfs/dbraw/zinc/17/49/39/195174939.db2.gz SMNVBFQENONQGW-GCJKJVERSA-N 0 0 465.641 2.207 50 0 JEAARN CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCc3ccc(O)cc3)cc1O2 ZINC000012897887 195176082 /nfs/dbraw/zinc/17/60/82/195176082.db2.gz WJVVBAFDZDMLGZ-UHFFFAOYSA-N 0 0 452.507 2.476 50 0 biogenic JEAARN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000012902408 195178135 /nfs/dbraw/zinc/17/81/35/195178135.db2.gz WJSIEMOCZZINCO-QAPCUYQASA-N 0 0 458.422 2.450 50 0 JEAARN COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4sccc4C(N)=O)C3=O)ccc2c1 ZINC000012904947 195179097 /nfs/dbraw/zinc/17/90/97/195179097.db2.gz LWHXUVKMBCNJHU-QFIPXVFZSA-N 0 0 452.492 2.415 50 0 JEAARN Cc1ccccc1-c1nc(SCC(=O)Nc2nccs2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000020605001 195180868 /nfs/dbraw/zinc/18/08/68/195180868.db2.gz GIWRZSJWTVXAPA-UHFFFAOYSA-N 0 0 454.537 2.190 50 0 JEAARN CCCCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CC(N)=O)N[C@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000020611642 195185712 /nfs/dbraw/zinc/18/57/12/195185712.db2.gz NLCRWQGQENCJHE-MASGSYHESA-N 0 0 480.952 2.483 50 0 biogenic JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000020613956 195186335 /nfs/dbraw/zinc/18/63/35/195186335.db2.gz MWZWLLOLOSDRIJ-GOSISDBHSA-N 0 0 499.559 2.184 50 0 JEAARN O=C(NC[C@@H]1CCCO1)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020685155 195204877 /nfs/dbraw/zinc/20/48/77/195204877.db2.gz FWOUHUHORZQLNJ-KRWDZBQOSA-N 0 0 482.562 2.227 50 0 JEAARN O=C(CNC(=O)N1CCc2c3ccccc3[nH]c2C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020714006 195205864 /nfs/dbraw/zinc/20/58/64/195205864.db2.gz CXNGFJWTBHCBDH-UHFFFAOYSA-N 0 0 475.549 2.309 50 0 biogenic JEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(Br)ccc1-n1cnnn1 ZINC000020729085 195209279 /nfs/dbraw/zinc/20/92/79/195209279.db2.gz ZKNXNPHLZMABRW-UHFFFAOYSA-N 0 0 457.288 2.150 50 0 JEAARN CCOC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000020849047 195230643 /nfs/dbraw/zinc/23/06/43/195230643.db2.gz UUAGNQRWTDXWDX-NRFANRHFSA-N 0 0 490.534 2.357 50 0 JEAARN CCOC(=O)C[C@@H](C(=O)OCC)[C@@H]1SCC(=O)N1NC(=O)c1ccc2[nH]c(C)c(C)c2c1 ZINC000020741110 195214508 /nfs/dbraw/zinc/21/45/08/195214508.db2.gz VEQUMPMDPSDCOO-IERDGZPVSA-N 0 0 461.540 2.464 50 0 JEAARN CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCOCC3)c(O)c2c1 ZINC000020753901 195215389 /nfs/dbraw/zinc/21/53/89/195215389.db2.gz PMGVREHKPUFUEX-UHFFFAOYSA-N 0 0 498.605 2.114 50 0 JEAARN COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000020761932 195218192 /nfs/dbraw/zinc/21/81/92/195218192.db2.gz RKEMZMJJEUNZCS-UHFFFAOYSA-N 0 0 453.904 2.247 50 0 JEAARN CN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000020761971 195218227 /nfs/dbraw/zinc/21/82/27/195218227.db2.gz WOBOOXMIYCTUHC-UHFFFAOYSA-N 0 0 472.350 2.304 50 0 JEAARN CC(C)CCn1cc(C(=O)NCC(C)C)c(=O)c(C(=O)NC[C@@H](c2ccncc2)N2CCOCC2)c1 ZINC000020779605 195224622 /nfs/dbraw/zinc/22/46/22/195224622.db2.gz KNHMAQPBDHCTLD-DEOSSOPVSA-N 0 0 497.640 2.479 50 0 JEAARN 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COCCn1cc(C(=O)NCCC(=O)OC)c(=O)c(C(=O)NCC2(c3ccccc3)CCCC2)c1 ZINC000012470114 522080896 /nfs/dbraw/zinc/08/08/96/522080896.db2.gz AZOVXJFTQFJDIK-UHFFFAOYSA-N 0 0 483.565 2.029 50 0 JEAARN COc1cc(C(=O)N2CCN(c3ncccc3C(=O)NC[C@H]3CCCO3)CC2)cc(Cl)n1 ZINC000022668683 522084996 /nfs/dbraw/zinc/08/49/96/522084996.db2.gz PFXHHWUIOPRFTG-MRXNPFEDSA-N 0 0 459.934 2.010 50 0 JEAARN COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1 ZINC000028293873 522127447 /nfs/dbraw/zinc/12/74/47/522127447.db2.gz ITURSCGXTFPCPB-ZDUSSCGKSA-N 0 0 469.778 2.498 50 0 JEAARN COCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)ccc21 ZINC000033262842 522153706 /nfs/dbraw/zinc/15/37/06/522153706.db2.gz JHXHFNPUPJYYJQ-LJQANCHMSA-N 0 0 475.615 2.485 50 0 JEAARN COCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccc(SC)cc3)ccc21 ZINC000033023586 522154289 /nfs/dbraw/zinc/15/42/89/522154289.db2.gz DSMQQBOTBQYZMP-OAQYLSRUSA-N 0 0 489.623 2.269 50 0 JEAARN COCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(Cl)cc4)C3)ccc21 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COc1cc(OC)cc(C(=O)N2CCN(Cc3nc4cc(C(=O)N(C)C)ccc4n3C)CC2)c1 ZINC000033275533 522846793 /nfs/dbraw/zinc/84/67/93/522846793.db2.gz VSPBGJZPARVRJM-UHFFFAOYSA-N 0 0 465.554 2.250 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccs1 ZINC000000627558 522875207 /nfs/dbraw/zinc/87/52/07/522875207.db2.gz UIFDIWGOEHSQCX-XGHXRCDJSA-N 0 0 454.529 2.395 50 0 JEAARN CN(CCOc1ccccc1F)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000016112956 522919248 /nfs/dbraw/zinc/91/92/48/522919248.db2.gz PEFSVKCHGUXRCN-UHFFFAOYSA-N 0 0 491.541 2.446 50 0 JEAARN COC(=O)CCCC(=O)N1CCN(c2ncccc2C(=O)NCc2ccc(OC)cc2)CC1 ZINC000022651566 522954851 /nfs/dbraw/zinc/95/48/51/522954851.db2.gz SNZDHINPJFYPTN-UHFFFAOYSA-N 0 0 454.527 2.012 50 0 JEAARN COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000002033589 522965568 /nfs/dbraw/zinc/96/55/68/522965568.db2.gz SEBFKMXJBCUCAI-HKTJVKLFSA-N 0 0 482.441 2.363 50 0 biogenic,investigational JEAARN 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CCn1c(=O)c(N2CCC[C@@H](C(=O)NCc3cccc(OC)c3OC)C2)nc2cccnc21 ZINC000033259466 523100722 /nfs/dbraw/zinc/10/07/22/523100722.db2.gz LRYAPVXTBQVINT-QGZVFWFLSA-N 0 0 451.527 2.361 50 0 JEAARN COC(=O)CCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012507931 523101337 /nfs/dbraw/zinc/10/13/37/523101337.db2.gz GZTJOOCOBBSDFN-UHFFFAOYSA-N 0 0 451.526 2.108 50 0 JEAARN COc1ccc(-c2cc(N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)ncn2)cc1OC ZINC000064929301 523111731 /nfs/dbraw/zinc/11/17/31/523111731.db2.gz QZWAJGIXTJFHIB-UHFFFAOYSA-N 0 0 459.528 2.277 50 0 JEAARN COc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000035373838 523121154 /nfs/dbraw/zinc/12/11/54/523121154.db2.gz ULQFQWOYAREDFO-FQEVSTJZSA-N 0 0 494.573 2.413 50 0 JEAARN COc1ccc(-c2ccc(=O)n(CCN3CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)n2)cc1 ZINC000023141292 523128875 /nfs/dbraw/zinc/12/88/75/523128875.db2.gz FXSFAPLEULUBNP-UHFFFAOYSA-N 0 0 496.589 2.128 50 0 JEAARN COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccco4)C(C)=O)CC3)nn2)cc1OC 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/nfs/dbraw/zinc/33/19/89/523331989.db2.gz BJBXUDCLRYUXAN-UHFFFAOYSA-N 0 0 486.569 2.373 50 0 JEAARN COc1ccc(-n2nc(C(=O)NCC(=O)NC[C@H]3CCCO3)c3ccccc3c2=O)cc1Cl ZINC000008672473 523342152 /nfs/dbraw/zinc/34/21/52/523342152.db2.gz IDHZFBCVTSODJE-OAHLLOKOSA-N 0 0 470.913 2.073 50 0 JEAARN COc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1 ZINC000036087212 523342915 /nfs/dbraw/zinc/34/29/15/523342915.db2.gz DLUAKOISBYSEOA-IBGZPJMESA-N 0 0 470.913 2.013 50 0 JEAARN COc1ccc(-n2nc(C(=O)NCc3ccco3)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1 ZINC000036087158 523343635 /nfs/dbraw/zinc/34/36/35/523343635.db2.gz GBBOTIUUNGWKRU-UHFFFAOYSA-N 0 0 450.426 2.113 50 0 JEAARN COCCCNC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O ZINC000036086469 523370488 /nfs/dbraw/zinc/37/04/88/523370488.db2.gz CSPGXEHYLUNEIC-UHFFFAOYSA-N 0 0 456.930 2.479 50 0 JEAARN COCCCNC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(C)c2)c1=O ZINC000036089153 523371590 /nfs/dbraw/zinc/37/15/90/523371590.db2.gz FGRHSJCAAFXXHT-UHFFFAOYSA-N 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COCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000014240934 523538230 /nfs/dbraw/zinc/53/82/30/523538230.db2.gz BAAVFAQTMXLZIB-CQSZACIVSA-N 0 0 456.615 2.096 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)OCCOc1ccc(C)cc1)c(=O)n2Cc1ccccc1 ZINC000013037854 523569612 /nfs/dbraw/zinc/56/96/12/523569612.db2.gz MUKCBXRSRZDJAX-UHFFFAOYSA-N 0 0 462.506 2.359 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC)c(OC)c1)c(=O)n2Cc1ccccc1 ZINC000009338252 523569654 /nfs/dbraw/zinc/56/96/54/523569654.db2.gz QYVATQMZCRYSHQ-UHFFFAOYSA-N 0 0 463.494 2.084 50 0 JEAARN COC(=O)[C@@H](CCSC)NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000008590977 523575235 /nfs/dbraw/zinc/57/52/35/523575235.db2.gz NUVLGRTUDJLYRV-MRXNPFEDSA-N 0 0 460.604 2.180 50 0 JEAARN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000013544815 523594831 /nfs/dbraw/zinc/59/48/31/523594831.db2.gz SBIAAFOQMLHIJZ-DLBZAZTESA-N 0 0 466.531 2.218 50 0 biogenic JEAARN COc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccccc2Cl)cc1 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COc1ccccc1CCNC(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000064954527 524421102 /nfs/dbraw/zinc/42/11/02/524421102.db2.gz NNFHDYMMIVDXRA-AREMUKBSSA-N 0 0 479.581 2.300 50 0 JEAARN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000033255739 524431670 /nfs/dbraw/zinc/43/16/70/524431670.db2.gz BNQCOBJJFITRKS-RTBURBONSA-N 0 0 491.591 2.118 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)N3CCC(NS(=O)(=O)c4ccc(OC)cc4)CC3)CC2=O)cc1 ZINC000046145476 524444344 /nfs/dbraw/zinc/44/43/44/524444344.db2.gz KJXTZICGMXWNOL-QGZVFWFLSA-N 0 0 487.578 2.026 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c(OC)c1 ZINC000082059959 524446665 /nfs/dbraw/zinc/44/66/65/524446665.db2.gz PWXVNYGCJURVEY-OVEPSTSESA-N 0 0 496.545 2.304 50 0 JEAARN COc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 ZINC000020249020 524447973 /nfs/dbraw/zinc/44/79/73/524447973.db2.gz RVIDHIKHLRYNSX-CQSZACIVSA-N 0 0 472.548 2.480 50 0 JEAARN Cc1ccc(CN2CCN(C3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)C(=O)C2=O)cc1 ZINC000064956451 524457760 /nfs/dbraw/zinc/45/77/60/524457760.db2.gz CJYFLJMAKCYILJ-UHFFFAOYSA-N 0 0 477.533 2.297 50 0 JEAARN COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@]13C)O2 ZINC000008764626 524476289 /nfs/dbraw/zinc/47/62/89/524476289.db2.gz GXTNLTSNZKIODT-ZNXSLFQVSA-N 0 0 462.502 2.412 50 0 biogenic JEAARN COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000008598526 524477104 /nfs/dbraw/zinc/47/71/04/524477104.db2.gz YCDFHOSAPVANLJ-FQEVSTJZSA-N 0 0 495.557 2.346 50 0 JEAARN COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000036227411 524495289 /nfs/dbraw/zinc/49/52/89/524495289.db2.gz ZSCIRPXFRUYWHF-UHFFFAOYSA-N 0 0 468.373 2.403 50 0 JEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccccn3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000021865841 524495618 /nfs/dbraw/zinc/49/56/18/524495618.db2.gz PWRBWOCFMKWERM-UHFFFAOYSA-N 0 0 487.626 2.021 50 0 JEAARN COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCN2CCOCC2)cc1 ZINC000012470015 524517459 /nfs/dbraw/zinc/51/74/59/524517459.db2.gz YSQSMBWIVUQUSF-JOCHJYFZSA-N 0 0 498.605 2.367 50 0 JEAARN COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000067205604 524518194 /nfs/dbraw/zinc/51/81/94/524518194.db2.gz WLZQVBJILQUSRU-UHFFFAOYSA-N 0 0 479.514 2.327 50 0 JEAARN Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c1 ZINC000013357780 524522445 /nfs/dbraw/zinc/52/24/45/524522445.db2.gz IONMKXNKENRTHY-UHFFFAOYSA-N 0 0 498.605 2.236 50 0 JEAARN COc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3ccc(Cl)cc3)ccc2=O)cc1OC ZINC000064943163 524532448 /nfs/dbraw/zinc/53/24/48/524532448.db2.gz NOZZKJOABHYIJU-UHFFFAOYSA-N 0 0 463.899 2.385 50 0 JEAARN Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NCc4ccc(F)cc4)cc3C(=O)N2C)cc1 ZINC000021877117 524546850 /nfs/dbraw/zinc/54/68/50/524546850.db2.gz YURIJWHJNHVITL-RUZDIDTESA-N 0 0 463.513 2.421 50 0 JEAARN COc1ccccc1N1CCN(C(=O)Cn2nc3c(Oc4ccc(C)cc4)nccn3c2=O)CC1 ZINC000033308966 524546966 /nfs/dbraw/zinc/54/69/66/524546966.db2.gz VLJJOHBTWGQVGR-UHFFFAOYSA-N 0 0 474.521 2.349 50 0 JEAARN COc1ccccc1N1CCN(C(=O)c2nc(Cn3nc(-c4ccc(F)cc4)ccc3=O)no2)CC1 ZINC000033292462 524554593 /nfs/dbraw/zinc/55/45/93/524554593.db2.gz NYVHFRKEBWCPMV-UHFFFAOYSA-N 0 0 490.495 2.452 50 0 JEAARN COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2Cl)n(C)c(=O)n3C)CC1 ZINC000064976650 524559089 /nfs/dbraw/zinc/55/90/89/524559089.db2.gz BAPIZGODWUCJLI-UHFFFAOYSA-N 0 0 450.948 2.050 50 0 JEAARN Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C ZINC000002637362 524599976 /nfs/dbraw/zinc/59/99/76/524599976.db2.gz JZNSREIFBHFFAI-UHFFFAOYSA-N 0 0 460.552 2.439 50 0 JEAARN COc1ccccc1NC(=O)Cn1nc2n(c3ccsc3c(=O)n2Cc2ccco2)c1=O ZINC000065305510 524606190 /nfs/dbraw/zinc/60/61/90/524606190.db2.gz GLVIUZFIDHOJDN-UHFFFAOYSA-N 0 0 451.464 2.161 50 0 JEAARN COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c(OC)c1 ZINC000035378728 524612805 /nfs/dbraw/zinc/61/28/05/524612805.db2.gz UUBKQDFVASEHMK-HNNXBMFYSA-N 0 0 489.550 2.383 50 0 JEAARN COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)cc1 ZINC000035378734 524612968 /nfs/dbraw/zinc/61/29/68/524612968.db2.gz NHBQNFLGUILIHE-HNNXBMFYSA-N 0 0 459.524 2.374 50 0 JEAARN COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)n3c2)cc1 ZINC000048989076 524640190 /nfs/dbraw/zinc/64/01/90/524640190.db2.gz KHIZZAMMCVCZAN-UHFFFAOYSA-N 0 0 475.461 2.167 50 0 JEAARN Cc1ccc(Cl)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 ZINC000014746392 524750591 /nfs/dbraw/zinc/75/05/91/524750591.db2.gz XQSWXLOAOCFWGS-IHPCNDPISA-N 0 0 456.930 2.455 50 0 JEAARN C[C@H]1CSc2ccc(S(=O)(=O)N3CCCC3)cc2N(CC(=O)NCc2ccco2)C1=O ZINC000064965549 524763448 /nfs/dbraw/zinc/76/34/48/524763448.db2.gz GALVCIWEZSXTJJ-HNNXBMFYSA-N 0 0 463.581 2.455 50 0 JEAARN COc1ccc(OC)c(CCNC(=O)CCCc2nnc3n2c2ccsc2c(=O)n3C)c1 ZINC000008591845 524817549 /nfs/dbraw/zinc/81/75/49/524817549.db2.gz RBOXCOILKAXHQI-UHFFFAOYSA-N 0 0 455.540 2.342 50 0 JEAARN Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 ZINC000065032643 524901827 /nfs/dbraw/zinc/90/18/27/524901827.db2.gz QUISKDJOBMGDGW-UHFFFAOYSA-N 0 0 496.010 2.474 50 0 JEAARN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccccc3F)C[C@H]2C(=O)N2CCN(C)CC2)c1 ZINC000036059589 524917216 /nfs/dbraw/zinc/91/72/16/524917216.db2.gz BGEZOXZMVXOGKF-NHCUHLMSSA-N 0 0 455.530 2.473 50 0 JEAARN Cc1ccc(N2C(=O)N(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1 ZINC000016046889 524923906 /nfs/dbraw/zinc/92/39/06/524923906.db2.gz PFROGPDJAFHEQE-GHTZIAJQSA-N 0 0 469.563 2.368 50 0 JEAARN COc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000036081896 524953327 /nfs/dbraw/zinc/95/33/27/524953327.db2.gz NTXBXKXWUBPQID-VQTJNVASSA-N 0 0 480.970 2.250 50 0 JEAARN C[C@H](NC(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000022824267 524954187 /nfs/dbraw/zinc/95/41/87/524954187.db2.gz JFWQLAGMHXQYPP-NRFANRHFSA-N 0 0 450.583 2.007 50 0 JEAARN C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)C[C@@H](C)O1 ZINC000048299455 524968127 /nfs/dbraw/zinc/96/81/27/524968127.db2.gz XXZXAYPPVORBRQ-KFWWJZLASA-N 0 0 495.461 2.115 50 0 JEAARN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOCC2)cc1Cl ZINC000002876660 525013829 /nfs/dbraw/zinc/01/38/29/525013829.db2.gz BKCMWOSFCYURLC-UHFFFAOYSA-N 0 0 452.960 2.441 50 0 JEAARN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(C)CC2)cc1Cl ZINC000016425304 525014196 /nfs/dbraw/zinc/01/41/96/525014196.db2.gz IMCPWQDRHOWSLW-UHFFFAOYSA-N 0 0 466.003 2.356 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)cc1OC ZINC000016501496 525035608 /nfs/dbraw/zinc/03/56/08/525035608.db2.gz MHSXLVAJOKYTPU-INIZCTEOSA-N 0 0 480.970 2.441 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccccc3Br)CC2)cc1 ZINC000022732964 525037306 /nfs/dbraw/zinc/03/73/06/525037306.db2.gz XOUYMBMMPTWECX-UHFFFAOYSA-N 0 0 482.400 2.194 50 0 JEAARN Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013164509 525038688 /nfs/dbraw/zinc/03/86/88/525038688.db2.gz YZGQRLNONPXTAS-GOSISDBHSA-N 0 0 457.581 2.279 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)C[C@H](C)O1 ZINC000016475362 525053384 /nfs/dbraw/zinc/05/33/84/525053384.db2.gz ZZNMPYYSKMBDIW-XLAORIBOSA-N 0 0 482.624 2.436 50 0 JEAARN Cc1ccc(NC(=O)CNC(=O)c2cccc(Br)c2)cc1S(=O)(=O)N(C)C ZINC000008748962 525062376 /nfs/dbraw/zinc/06/23/76/525062376.db2.gz AAYHWEYXYAYPCL-UHFFFAOYSA-N 0 0 454.346 2.376 50 0 JEAARN COc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccccc3F)s2)cc1OC ZINC000064991764 525068911 /nfs/dbraw/zinc/06/89/11/525068911.db2.gz RGTVGXJWXXHLHD-UHFFFAOYSA-N 0 0 452.489 2.425 50 0 JEAARN CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(I)cc1 ZINC000001146486 525147846 /nfs/dbraw/zinc/14/78/46/525147846.db2.gz TXSGOTCZNPIHKN-UHFFFAOYSA-N 0 0 499.374 2.406 50 0 JEAARN CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 ZINC000016475368 525148958 /nfs/dbraw/zinc/14/89/58/525148958.db2.gz YZGYYYRIOZDNLR-UHFFFAOYSA-N 0 0 451.932 2.184 50 0 JEAARN CS(=O)(=O)N1CCN(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc32)CC1 ZINC000018321445 525174310 /nfs/dbraw/zinc/17/43/10/525174310.db2.gz NVHWHXCDENCQOJ-UHFFFAOYSA-N 0 0 453.520 2.162 50 0 JEAARN COc1ccc([C@@H](CNC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)N2CCOCC2)cc1 ZINC000022686976 525185397 /nfs/dbraw/zinc/18/53/97/525185397.db2.gz LOQOHACUQDDFRI-LJQANCHMSA-N 0 0 477.945 2.025 50 0 JEAARN Cc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O ZINC000024515618 525221231 /nfs/dbraw/zinc/22/12/31/525221231.db2.gz TXXAEZVYLHEQKE-LJQANCHMSA-N 0 0 492.395 2.396 50 0 JEAARN Cc1ccccc1NC(=O)CN1c2cc(S(=O)(=O)N3CCOCC3)ccc2SCCC1=O ZINC000064965536 525237758 /nfs/dbraw/zinc/23/77/58/525237758.db2.gz XMMLCTOTICICAA-UHFFFAOYSA-N 0 0 475.592 2.483 50 0 JEAARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1 ZINC000016699090 525248419 /nfs/dbraw/zinc/24/84/19/525248419.db2.gz BAGSITMYJXFMEQ-UHFFFAOYSA-N 0 0 494.953 2.395 50 0 JEAARN CS(=O)(=O)c1ccc(N2C[C@@H](c3nnc(NC(=O)Cc4ccc(F)cc4)o3)CC2=O)cc1 ZINC000033291475 525252782 /nfs/dbraw/zinc/25/27/82/525252782.db2.gz HPEBJFMLNSPTSE-AWEZNQCLSA-N 0 0 458.471 2.314 50 0 JEAARN C[C@H](NC(=O)c1nn(CCO)c2c1CN(C(=O)c1cn3ccsc3n1)CC2)c1ccccc1 ZINC000014751801 525272965 /nfs/dbraw/zinc/27/29/65/525272965.db2.gz PFRMCWKRXDSMQG-HNNXBMFYSA-N 0 0 464.551 2.274 50 0 JEAARN C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O ZINC000008894848 525318119 /nfs/dbraw/zinc/31/81/19/525318119.db2.gz LOIXKRNLSKHOBG-RUZDIDTESA-N 0 0 496.589 2.366 50 0 JEAARN Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1 ZINC000002111147 525362023 /nfs/dbraw/zinc/36/20/23/525362023.db2.gz VKNKODLUFKDQOI-IQGLISFBSA-N 0 0 456.539 2.367 50 0 JEAARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Br)s1 ZINC000016050615 525395204 /nfs/dbraw/zinc/39/52/04/525395204.db2.gz XOWPNMJKLIZVLL-SECBINFHSA-N 0 0 457.327 2.364 50 0 JEAARN COc1ccc([C@H]2CCCCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000008709545 525407284 /nfs/dbraw/zinc/40/72/84/525407284.db2.gz JNGNZOIQMNFPQU-LJQANCHMSA-N 0 0 453.543 2.366 50 0 JEAARN COc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4nc5cccnc5n(C)c4=O)C3)c2c1 ZINC000033259575 525492256 /nfs/dbraw/zinc/49/22/56/525492256.db2.gz CMNQSYUACIIKID-KRWDZBQOSA-N 0 0 460.538 2.394 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000004310167 525520244 /nfs/dbraw/zinc/52/02/44/525520244.db2.gz PEEFUIRDRGRJSG-MRXNPFEDSA-N 0 0 473.551 2.268 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C ZINC000012508158 525526210 /nfs/dbraw/zinc/52/62/10/525526210.db2.gz GEARQWAUDQDYSU-UHFFFAOYSA-N 0 0 463.581 2.489 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)cc1 ZINC000021865880 525539792 /nfs/dbraw/zinc/53/97/92/525539792.db2.gz RLCTUUDTDSBTQL-FQEVSTJZSA-N 0 0 478.640 2.146 50 0 JEAARN 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0 0 450.488 2.087 50 0 JEAARN COC(=O)c1sc2ncn(CCn3cnc4sc(C(=O)OC)c(C)c4c3=O)c(=O)c2c1C ZINC000001783388 553988751 /nfs/dbraw/zinc/98/87/51/553988751.db2.gz HWMZFYHKRDLMGB-UHFFFAOYSA-N 0 0 474.520 2.120 50 0 JEAARN COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N=C(NCc3ccc(OC)cc3)S2)cc(C(=O)OC)c1 ZINC000002190834 554085941 /nfs/dbraw/zinc/08/59/41/554085941.db2.gz KAXPLHCUINOTDC-GOSISDBHSA-N 0 0 485.518 2.385 50 0 JEAARN O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccccc1Cl ZINC000002211323 554095394 /nfs/dbraw/zinc/09/53/94/554095394.db2.gz YVSKHDPGKFTSMU-LJQANCHMSA-N 0 0 482.777 2.458 50 0 JEAARN CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O ZINC000002233874 554106712 /nfs/dbraw/zinc/10/67/12/554106712.db2.gz RNNNSLSLNGXKDC-KRWDZBQOSA-N 0 0 463.895 2.165 50 0 JEAARN CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC ZINC000002253012 554116323 /nfs/dbraw/zinc/11/63/23/554116323.db2.gz RZOBSXJMRRGAGR-MOSHPQCFSA-N 0 0 451.504 2.066 50 0 JEAARN COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N3)cc1 ZINC000002264694 554124465 /nfs/dbraw/zinc/12/44/65/554124465.db2.gz VQCXVORYVHJOLU-HXUWFJFHSA-N 0 0 494.813 2.328 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002276981 554129450 /nfs/dbraw/zinc/12/94/50/554129450.db2.gz BZIMDYAPGLHPGX-SADKCHQCSA-N 0 0 489.553 2.154 50 0 JEAARN CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc21 ZINC000002315051 554145016 /nfs/dbraw/zinc/14/50/16/554145016.db2.gz KREYQEYDWMIWQD-GDBMZVCRSA-N 0 0 498.561 2.060 50 0 JEAARN CCOc1ccc(N2C[C@@H](O)Cn3c4c(nc32)n(C)c(=O)n(CCCc2ccccc2)c4=O)cc1 ZINC000002393371 554180374 /nfs/dbraw/zinc/18/03/74/554180374.db2.gz ULFBZDZLOQWAJK-HXUWFJFHSA-N 0 0 475.549 2.441 50 0 JEAARN O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 ZINC000002410360 554191326 /nfs/dbraw/zinc/19/13/26/554191326.db2.gz GUKIYLYWNWBHHD-HSZRJFAPSA-N 0 0 486.450 2.238 50 0 JEAARN O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 ZINC000002410359 554191374 /nfs/dbraw/zinc/19/13/74/554191374.db2.gz GUKIYLYWNWBHHD-QHCPKHFHSA-N 0 0 486.450 2.238 50 0 JEAARN Cc1cccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000002618402 554242791 /nfs/dbraw/zinc/24/27/91/554242791.db2.gz SYNFNQKMVFXYMS-AWEZNQCLSA-N 0 0 488.595 2.169 50 0 JEAARN CCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2sc3c(c2c1=O)CCCC3 ZINC000002623621 554247746 /nfs/dbraw/zinc/24/77/46/554247746.db2.gz GUNDKHNVWPHIHJ-UHFFFAOYSA-N 0 0 466.610 2.260 50 0 JEAARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000002629645 554252370 /nfs/dbraw/zinc/25/23/70/554252370.db2.gz JRBBKDXQEJYFKJ-UHFFFAOYSA-N 0 0 493.607 2.322 50 0 JEAARN O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000002637410 554257855 /nfs/dbraw/zinc/25/78/55/554257855.db2.gz DCSLQRGHGGOYET-UHFFFAOYSA-N 0 0 463.865 2.054 50 0 JEAARN O=S(=O)(c1ccc2nnn(OCc3csc(-c4ccccc4)n3)c2c1)N1CCOCC1 ZINC000002645614 554263262 /nfs/dbraw/zinc/26/32/62/554263262.db2.gz SCCRQYSJUYTHLR-UHFFFAOYSA-N 0 0 457.537 2.205 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 ZINC000002646774 554264201 /nfs/dbraw/zinc/26/42/01/554264201.db2.gz YEBQLTZMIZEOFW-UHFFFAOYSA-N 0 0 462.557 2.129 50 0 JEAARN O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccccc1N1CCOCC1 ZINC000002649657 554265776 /nfs/dbraw/zinc/26/57/76/554265776.db2.gz DKNMBTSFOYEXLE-UHFFFAOYSA-N 0 0 465.337 2.315 50 0 JEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 ZINC000002651216 554267222 /nfs/dbraw/zinc/26/72/22/554267222.db2.gz OJVVGZJNWIJHHM-QGZVFWFLSA-N 0 0 479.605 2.415 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(C)on1 ZINC000002653027 554268775 /nfs/dbraw/zinc/26/87/75/554268775.db2.gz CUNDGZSDJBQJCY-UHFFFAOYSA-N 0 0 451.501 2.352 50 0 JEAARN CC(C)(C)NC(=O)NC(=O)COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F ZINC000002653449 554269363 /nfs/dbraw/zinc/26/93/63/554269363.db2.gz ISHKWYBOZOEZGI-SFHVURJKSA-N 0 0 491.541 2.109 50 0 JEAARN CCN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000002662063 554275291 /nfs/dbraw/zinc/27/52/91/554275291.db2.gz JMNYBYSRRSVSGG-UHFFFAOYSA-N 0 0 459.550 2.309 50 0 JEAARN CCCOc1ccc(Cc2nn3c(nc2=O)s/c(=C\c2cccc(OC)c2OC)c3=O)cc1 ZINC000002704303 554294596 /nfs/dbraw/zinc/29/45/96/554294596.db2.gz ISGXMVJEHLLJBF-ZHZULCJRSA-N 0 0 465.531 2.456 50 0 JEAARN CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C)C2 ZINC000002725182 554311514 /nfs/dbraw/zinc/31/15/14/554311514.db2.gz HRGBFHGHWZFYMQ-UHFFFAOYSA-N 0 0 462.597 2.132 50 0 JEAARN CC(C)[C@H]1N(C(=O)CSc2nnnn2-c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000002733823 554318270 /nfs/dbraw/zinc/31/82/70/554318270.db2.gz CCTXMJVCXNMBFR-FQEVSTJZSA-N 0 0 472.596 2.270 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002788068 554345265 /nfs/dbraw/zinc/34/52/65/554345265.db2.gz GVQPBEZSCMMVEB-ZPBCLNFZSA-N 0 0 452.536 2.023 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002800622 554353290 /nfs/dbraw/zinc/35/32/90/554353290.db2.gz BLXCIFOWZOWERH-KEBMYNNESA-N 0 0 482.562 2.032 50 0 JEAARN O=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000002803300 554354871 /nfs/dbraw/zinc/35/48/71/554354871.db2.gz YYYWFKXLJDXREO-UHFFFAOYSA-N 0 0 457.418 2.267 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)C2)cn1 ZINC000002807837 554357800 /nfs/dbraw/zinc/35/78/00/554357800.db2.gz WBKQSJGRZLTOHN-AWEZNQCLSA-N 0 0 480.953 2.497 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)C2)cn1 ZINC000002807836 554357904 /nfs/dbraw/zinc/35/79/04/554357904.db2.gz WBKQSJGRZLTOHN-CQSZACIVSA-N 0 0 480.953 2.497 50 0 JEAARN Cc1ccc(Cn2cc(N3C(=S)N=NC3[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cn2)cc1 ZINC000002808601 554358699 /nfs/dbraw/zinc/35/86/99/554358699.db2.gz LAJWGZVUXPMTHI-SFHVURJKSA-N 0 0 498.638 2.411 50 0 JEAARN COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O ZINC000002853237 554381136 /nfs/dbraw/zinc/38/11/36/554381136.db2.gz CECDZVWCWNQBDF-UHFFFAOYSA-N 0 0 481.596 2.193 50 0 JEAARN COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000002863501 554389933 /nfs/dbraw/zinc/38/99/33/554389933.db2.gz GVHWGBVCCQHAEA-HXUWFJFHSA-N 0 0 467.400 2.453 50 0 JEAARN Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 ZINC000002870574 554395411 /nfs/dbraw/zinc/39/54/11/554395411.db2.gz AOEFGBYVMSEIKC-INIZCTEOSA-N 0 0 453.586 2.492 50 0 JEAARN COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl ZINC000002984985 554419359 /nfs/dbraw/zinc/41/93/59/554419359.db2.gz JLRWPCIUTNFICP-UHFFFAOYSA-N 0 0 456.948 2.491 50 0 JEAARN CCOc1ccc(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 ZINC000003350147 554456248 /nfs/dbraw/zinc/45/62/48/554456248.db2.gz XZRYDRDEAATKIA-HNNXBMFYSA-N 0 0 469.585 2.274 50 0 JEAARN CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)nc1C ZINC000006147813 554510986 /nfs/dbraw/zinc/51/09/86/554510986.db2.gz KHWIZSPZPGWIIC-UHFFFAOYSA-N 0 0 453.575 2.117 50 0 JEAARN CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC ZINC000006153639 554512777 /nfs/dbraw/zinc/51/27/77/554512777.db2.gz UFECDHSUKVSSMY-CYBMUJFWSA-N 0 0 455.606 2.413 50 0 JEAARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000006161613 554513661 /nfs/dbraw/zinc/51/36/61/554513661.db2.gz KPOHSPFWKMFGGX-UHFFFAOYSA-N 0 0 461.569 2.314 50 0 JEAARN CN1C(=O)N(C)C(=O)C2(Cc3c(=O)n4ccccc4nc3N3CC[C@H](Cc4ccccc4)C[C@@H]32)C1=O ZINC000006576790 554552070 /nfs/dbraw/zinc/55/20/70/554552070.db2.gz OJURCAKFEDVFOL-UYAOXDASSA-N 0 0 485.544 2.115 50 0 JEAARN COc1cc(C(=O)NCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000008384541 554567617 /nfs/dbraw/zinc/56/76/17/554567617.db2.gz IZVSFQRASIEWON-UHFFFAOYSA-N 0 0 462.499 2.288 50 0 JEAARN Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C)c1Br ZINC000008397233 554572224 /nfs/dbraw/zinc/57/22/24/554572224.db2.gz JGADHCWZZZBLPB-UHFFFAOYSA-N 0 0 469.405 2.494 50 0 JEAARN CN1C(=O)C(=Cc2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)NC1=S ZINC000008430171 554583247 /nfs/dbraw/zinc/58/32/47/554583247.db2.gz LTPIXYILEKGSDG-WYLIHXSISA-N 0 0 477.384 2.386 50 0 JEAARN Cn1nc(I)c(I)c1I ZINC000008430964 554584164 /nfs/dbraw/zinc/58/41/64/554584164.db2.gz MEPMSAYZDXRJJK-UHFFFAOYSA-N 0 0 459.794 2.234 50 0 JEAARN C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008745498 554648793 /nfs/dbraw/zinc/64/87/93/554648793.db2.gz GLUBEAQGPMZNHC-QFIPXVFZSA-N 0 0 474.514 2.016 50 0 JEAARN Cn1cnc2c1c(=O)n(CC(=O)N1N=C(c3ccc(Cl)cc3)C[C@H]1c1ccco1)c(=O)n2C ZINC000008745941 554649057 /nfs/dbraw/zinc/64/90/57/554649057.db2.gz VMIXRUGGSBAIRI-INIZCTEOSA-N 0 0 466.885 2.058 50 0 JEAARN COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)cc1 ZINC000008750858 554653026 /nfs/dbraw/zinc/65/30/26/554653026.db2.gz RKEIIKFEOYWNLY-OAQYLSRUSA-N 0 0 482.468 2.358 50 0 JEAARN O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000008751583 554653444 /nfs/dbraw/zinc/65/34/44/554653444.db2.gz QZNDXHDWPBVGET-UHFFFAOYSA-N 0 0 483.999 2.027 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000008754162 554655890 /nfs/dbraw/zinc/65/58/90/554655890.db2.gz LKRHSKLSJUYNAN-UHFFFAOYSA-N 0 0 454.570 2.324 50 0 JEAARN O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000008754534 554656101 /nfs/dbraw/zinc/65/61/01/554656101.db2.gz OCZBSAJRFFBPAV-UHFFFAOYSA-N 0 0 476.356 2.177 50 0 JEAARN CC(=O)OC[C@H]1O[C@@H](Oc2cccc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008763184 554663053 /nfs/dbraw/zinc/66/30/53/554663053.db2.gz QQTKBTJDLPNOOS-GNADVCDUSA-N 0 0 474.462 2.302 50 0 biogenic JEAARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)NCCCO)cc1 ZINC000008763510 554663707 /nfs/dbraw/zinc/66/37/07/554663707.db2.gz GGNQEHSGFHSOKI-QNGOZBTKSA-N 0 0 483.546 2.172 50 0 JEAARN CC1(C)CCc2c(cc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008765477 554666062 /nfs/dbraw/zinc/66/60/62/554666062.db2.gz ADDXWOZXUPWGTB-CYBMUJFWSA-N 0 0 461.536 2.067 50 0 biogenic JEAARN O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000008771738 554671448 /nfs/dbraw/zinc/67/14/48/554671448.db2.gz JYPDBFGYJZDFFW-CQSZACIVSA-N 0 0 462.432 2.316 50 0 JEAARN CCOc1cc(C(=O)OCC(=O)Nc2cccc(C)c2)ccc1OCC(=O)N1CCOCC1 ZINC000008773146 554672812 /nfs/dbraw/zinc/67/28/12/554672812.db2.gz SMUVYTRMVMKJNM-UHFFFAOYSA-N 0 0 456.495 2.427 50 0 JEAARN Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000008777054 554674414 /nfs/dbraw/zinc/67/44/14/554674414.db2.gz HXDSOBCETIELRQ-HNNXBMFYSA-N 0 0 491.639 2.196 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(N3CCCC3=O)c1)c(=O)n2Cc1ccccc1 ZINC000008778870 554675679 /nfs/dbraw/zinc/67/56/79/554675679.db2.gz QDXMTJDRFGYIAY-UHFFFAOYSA-N 0 0 486.532 2.193 50 0 JEAARN COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008780164 554677307 /nfs/dbraw/zinc/67/73/07/554677307.db2.gz YXUALURWMUPIRK-HNNXBMFYSA-N 0 0 476.555 2.114 50 0 JEAARN CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790071 554683050 /nfs/dbraw/zinc/68/30/50/554683050.db2.gz DLHWMJLGALCQLF-DOWOIAEBSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008789956 554683134 /nfs/dbraw/zinc/68/31/34/554683134.db2.gz CYUKBVOPAXCBNU-NRGSMNHXSA-N 0 0 481.936 2.476 50 0 biogenic JEAARN CCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000008791493 554684688 /nfs/dbraw/zinc/68/46/88/554684688.db2.gz UOMKLZQLHJLXKU-BBWFWOEESA-N 0 0 466.567 2.349 50 0 biogenic JEAARN COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c(OC)c1 ZINC000008812369 554693568 /nfs/dbraw/zinc/69/35/68/554693568.db2.gz RQJRTIIWGJJGQH-IRXDYDNUSA-N 0 0 453.605 2.255 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000008815668 554697024 /nfs/dbraw/zinc/69/70/24/554697024.db2.gz FCZPGHDXQKHFKF-JOCHJYFZSA-N 0 0 472.567 2.273 50 0 JEAARN COCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 ZINC000008816485 554698500 /nfs/dbraw/zinc/69/85/00/554698500.db2.gz PIJFGAAQDSLCKM-INIZCTEOSA-N 0 0 461.540 2.002 50 0 JEAARN COc1cc(NC(=O)[C@@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)cc(OC)c1OC ZINC000008830994 554720756 /nfs/dbraw/zinc/72/07/56/554720756.db2.gz WWHLFSFYFWNDCA-QGZVFWFLSA-N 0 0 462.524 2.110 50 0 JEAARN CC(=O)N(c1nc(COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cs1)c1ccccc1 ZINC000008853034 554749309 /nfs/dbraw/zinc/74/93/09/554749309.db2.gz YZIRFHQOVLTRIX-QGZVFWFLSA-N 0 0 490.563 2.036 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000008854767 554750319 /nfs/dbraw/zinc/75/03/19/554750319.db2.gz WSXRGPFVROZOCV-RPXHZFJKSA-N 0 0 456.955 2.494 50 0 JEAARN O=C(c1cccs1)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1 ZINC000008855540 554751212 /nfs/dbraw/zinc/75/12/12/554751212.db2.gz ZGUWBPYOWDTUDW-MRXNPFEDSA-N 0 0 498.026 2.457 50 0 JEAARN CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008861469 554758701 /nfs/dbraw/zinc/75/87/01/554758701.db2.gz QSNDAOGJWCOTAM-UHFFFAOYSA-N 0 0 479.624 2.128 50 0 JEAARN CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C ZINC000008876929 554772045 /nfs/dbraw/zinc/77/20/45/554772045.db2.gz NJKWRELJUIOCCZ-KCXPTXFHSA-N 0 0 479.668 2.406 50 0 biogenic JEAARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O ZINC000008880752 554776076 /nfs/dbraw/zinc/77/60/76/554776076.db2.gz VIVVRETYRNFHBN-SANMLTNESA-N 0 0 473.533 2.394 50 0 JEAARN C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O ZINC000008894837 554784304 /nfs/dbraw/zinc/78/43/04/554784304.db2.gz LOIXKRNLSKHOBG-VWLOTQADSA-N 0 0 496.589 2.366 50 0 JEAARN O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 ZINC000008897333 554787554 /nfs/dbraw/zinc/78/75/54/554787554.db2.gz VYKMGCDVMVUPDI-UHFFFAOYSA-N 0 0 461.609 2.450 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)CC1 ZINC000008901972 554795695 /nfs/dbraw/zinc/79/56/95/554795695.db2.gz VYSLFGZJDUUEAN-UHFFFAOYSA-N 0 0 498.561 2.347 50 0 JEAARN COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1 ZINC000008907388 554799903 /nfs/dbraw/zinc/79/99/03/554799903.db2.gz RHAQUHTUOPOBSS-LBPRGKRZSA-N 0 0 450.542 2.393 50 0 JEAARN CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1 ZINC000008912393 554802442 /nfs/dbraw/zinc/80/24/42/554802442.db2.gz OCVOJCGCFDYVEO-UHFFFAOYSA-N 0 0 472.610 2.421 50 0 JEAARN CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008915249 554808743 /nfs/dbraw/zinc/80/87/43/554808743.db2.gz PTPXONKYWQUIFV-ZDUSSCGKSA-N 0 0 478.379 2.016 50 0 JEAARN CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000008936122 554830275 /nfs/dbraw/zinc/83/02/75/554830275.db2.gz CDEQNKULXJKPBQ-HXUWFJFHSA-N 0 0 462.506 2.451 50 0 JEAARN CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000008937829 554830722 /nfs/dbraw/zinc/83/07/22/554830722.db2.gz OUHXFWAPZXJJRO-DEOSSOPVSA-N 0 0 470.501 2.341 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)cc1C(N)=O ZINC000008941087 554831799 /nfs/dbraw/zinc/83/17/99/554831799.db2.gz TUJBCVHUUFZFAY-UHFFFAOYSA-N 0 0 473.580 2.287 50 0 JEAARN O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC[C@@H]1COc2ccccc2O1 ZINC000008945347 554833298 /nfs/dbraw/zinc/83/32/98/554833298.db2.gz RELIREWEHFZCHH-GOSISDBHSA-N 0 0 453.495 2.022 50 0 JEAARN COCCCN(C(=O)C=Cc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000008946003 554833509 /nfs/dbraw/zinc/83/35/09/554833509.db2.gz BELGJPXWCXRULI-MDZDMXLPSA-N 0 0 457.556 2.467 50 0 JEAARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 ZINC000008948120 554833525 /nfs/dbraw/zinc/83/35/25/554833525.db2.gz USNCICLXWOFORT-VWLOTQADSA-N 0 0 466.538 2.329 50 0 JEAARN Cc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008954293 554836633 /nfs/dbraw/zinc/83/66/33/554836633.db2.gz IFTDZMPLNGVTAG-GOSISDBHSA-N 0 0 471.604 2.491 50 0 JEAARN CCOC(=O)c1sc(=S)n(Nc2cc(C)nc(N[C@H](O)C(Cl)(Cl)Cl)n2)c1N ZINC000008965086 554839263 /nfs/dbraw/zinc/83/92/63/554839263.db2.gz QOOGCBNODCJGQS-OIBJUYFYSA-N 0 0 473.795 2.455 50 0 JEAARN COc1ccc(CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)[C@@H](C)Cc2cccs2)cc1 ZINC000008965680 554840598 /nfs/dbraw/zinc/84/05/98/554840598.db2.gz DKEVWIGQCXCLFK-INIZCTEOSA-N 0 0 481.578 2.164 50 0 JEAARN O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cnc2ccccc2c1 ZINC000008993523 554853958 /nfs/dbraw/zinc/85/39/58/554853958.db2.gz HKDMFAIYRLHDME-UHFFFAOYSA-N 0 0 452.536 2.390 50 0 JEAARN COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 ZINC000009014937 554865478 /nfs/dbraw/zinc/86/54/78/554865478.db2.gz NPJDRHWXNQVMAR-QGZVFWFLSA-N 0 0 489.532 2.437 50 0 JEAARN Cn1c2nc3n(cc(-c4ccc(NC[C@H]5CCCO5)cc4)n3C[C@@H]3CCCO3)c2c(=O)n(C)c1=O ZINC000009015372 554865686 /nfs/dbraw/zinc/86/56/86/554865686.db2.gz CDZBQMCNFIHXDK-MOPGFXCFSA-N 0 0 478.553 2.123 50 0 JEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)CC1 ZINC000009056334 554874432 /nfs/dbraw/zinc/87/44/32/554874432.db2.gz PSEXOQWVMXSJKE-UHFFFAOYSA-N 0 0 459.543 2.483 50 0 JEAARN COc1ccc(CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)[C@H](C)Cc2cccs2)cc1 ZINC000009058163 554877184 /nfs/dbraw/zinc/87/71/84/554877184.db2.gz DKEVWIGQCXCLFK-MRXNPFEDSA-N 0 0 481.578 2.164 50 0 JEAARN CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1 ZINC000009061232 554879350 /nfs/dbraw/zinc/87/93/50/554879350.db2.gz DGAIUXCWKKCZSH-FPOVZHCZSA-N 0 0 490.651 2.037 50 0 JEAARN CC1=C(C(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)SCCO1 ZINC000009115266 554902154 /nfs/dbraw/zinc/90/21/54/554902154.db2.gz JKZUBUSQABYGEA-UHFFFAOYSA-N 0 0 461.565 2.240 50 0 JEAARN CCN(Cc1ccccc1)C(=O)CN1c2cc(S(=O)(=O)N3CCCC3)ccc2OCC1=O ZINC000009116823 554905230 /nfs/dbraw/zinc/90/52/30/554905230.db2.gz ARDYNZSPRBGUMG-UHFFFAOYSA-N 0 0 457.552 2.245 50 0 JEAARN O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)NC[C@@H]1CCCO1 ZINC000009118617 554908428 /nfs/dbraw/zinc/90/84/28/554908428.db2.gz NVVPIIRCCOFJOH-SFHVURJKSA-N 0 0 461.584 2.113 50 0 JEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C ZINC000009119764 554911333 /nfs/dbraw/zinc/91/13/33/554911333.db2.gz WJXBDFRIAFPEAC-UHFFFAOYSA-N 0 0 476.584 2.269 50 0 JEAARN CCn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)c2ccc(C)nc21 ZINC000009125841 554918647 /nfs/dbraw/zinc/91/86/47/554918647.db2.gz SHDVYYUAGJLZMR-UHFFFAOYSA-N 0 0 458.515 2.011 50 0 JEAARN O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000009126204 554919503 /nfs/dbraw/zinc/91/95/03/554919503.db2.gz JODBOVSETZYMED-UHFFFAOYSA-N 0 0 454.434 2.072 50 0 JEAARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000009127901 554923510 /nfs/dbraw/zinc/92/35/10/554923510.db2.gz PENBHIGEWZBEFB-UHFFFAOYSA-N 0 0 497.529 2.415 50 0 JEAARN COc1ccc(-c2noc(CNC(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000009128945 554926284 /nfs/dbraw/zinc/92/62/84/554926284.db2.gz KPMIHENUIBVVSW-GOSISDBHSA-N 0 0 470.507 2.050 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CNC(=O)c1cccs1 ZINC000009129245 554927108 /nfs/dbraw/zinc/92/71/08/554927108.db2.gz JFWLTLNZJARBKI-UHFFFAOYSA-N 0 0 479.580 2.143 50 0 JEAARN Cc1ccc(-c2noc(CNC(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000009129369 554927284 /nfs/dbraw/zinc/92/72/84/554927284.db2.gz WLCOOMCTMXEKNU-SFHVURJKSA-N 0 0 454.508 2.350 50 0 JEAARN COc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)oc2c1 ZINC000009133923 554931636 /nfs/dbraw/zinc/93/16/36/554931636.db2.gz UTQZZEAPAPFBFA-HSZRJFAPSA-N 0 0 478.501 2.163 50 0 JEAARN O=C(/C=C/c1ccc(Br)o1)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009141448 554935038 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IFXNJBWKZRIVNX-UHFFFAOYSA-N 0 0 464.617 2.151 50 0 JEAARN CC(=O)Nc1ccc(-c2csc(NC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)n2)c(F)c1 ZINC000012779455 195123496 /nfs/dbraw/zinc/12/34/96/195123496.db2.gz MPIDSHUANQJPIH-UHFFFAOYSA-N 0 0 461.500 2.344 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)c(C)c1 ZINC000012783529 195125933 /nfs/dbraw/zinc/12/59/33/195125933.db2.gz AFUIAISOGSLUCL-HXUWFJFHSA-N 0 0 492.667 2.454 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)CC2)cc1 ZINC000012783570 195126041 /nfs/dbraw/zinc/12/60/41/195126041.db2.gz ZQWRYBRINPRQAS-QHCPKHFHSA-N 0 0 487.622 2.113 50 0 JEAARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(I)cc1 ZINC000012784269 195126542 /nfs/dbraw/zinc/12/65/42/195126542.db2.gz WQMQGSCUTWDBLX-UHFFFAOYSA-N 0 0 468.295 2.091 50 0 JEAARN O=C(NCCC(c1ccccc1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012793141 195133828 /nfs/dbraw/zinc/13/38/28/195133828.db2.gz OQUZQGLGWQYHRH-FQEVSTJZSA-N 0 0 453.564 2.490 50 0 JEAARN Nc1nnc(SCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 ZINC000012795688 195135693 /nfs/dbraw/zinc/13/56/93/195135693.db2.gz CQQHAPAPQKPKHL-UHFFFAOYSA-N 0 0 462.022 2.179 50 0 JEAARN CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000012795607 195135805 /nfs/dbraw/zinc/13/58/05/195135805.db2.gz XFDOXGJXUUQZMG-ZACQAIPSSA-N 0 0 478.571 2.446 50 0 JEAARN O=C(Nc1ccc(F)cc1)[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1 ZINC000012797048 195136713 /nfs/dbraw/zinc/13/67/13/195136713.db2.gz BDBRVQCRJGKSBO-NQIIRXRSSA-N 0 0 487.509 2.214 50 0 JEAARN CN(CC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1)CC(=O)N1CCOCC1 ZINC000012797308 195136979 /nfs/dbraw/zinc/13/69/79/195136979.db2.gz BWWMARFQFAPXOC-IBGZPJMESA-N 0 0 450.495 2.494 50 0 JEAARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1C ZINC000012812427 195145041 /nfs/dbraw/zinc/14/50/41/195145041.db2.gz SOLBUJDKRZSIKI-UHFFFAOYSA-N 0 0 471.583 2.035 50 0 JEAARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000012813823 195145917 /nfs/dbraw/zinc/14/59/17/195145917.db2.gz KDEDGBROJGCYNZ-CQSZACIVSA-N 0 0 477.514 2.190 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1C(N)=O ZINC000012815214 195146661 /nfs/dbraw/zinc/14/66/61/195146661.db2.gz DOROKSKOZBRSRO-UHFFFAOYSA-N 0 0 458.462 2.182 50 0 JEAARN CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000012818086 195147902 /nfs/dbraw/zinc/14/79/02/195147902.db2.gz PBDRIRHVLIOCJJ-UHFFFAOYSA-N 0 0 487.409 2.490 50 0 JEAARN O=C(CN1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1 ZINC000012818392 195147960 /nfs/dbraw/zinc/14/79/60/195147960.db2.gz ZWIVXLQHGAEIGW-QFIPXVFZSA-N 0 0 488.585 2.198 50 0 JEAARN CCOC(=O)c1c(C)[nH]c(C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1C ZINC000012818199 195147985 /nfs/dbraw/zinc/14/79/85/195147985.db2.gz RYDOHYSRWBUGCV-UHFFFAOYSA-N 0 0 490.582 2.350 50 0 JEAARN CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000012819485 195148643 /nfs/dbraw/zinc/14/86/43/195148643.db2.gz GMZJYBSNFPVTSK-HSZRJFAPSA-N 0 0 456.930 2.272 50 0 JEAARN CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)nc1 ZINC000012823786 195150317 /nfs/dbraw/zinc/15/03/17/195150317.db2.gz ZEOBHYIEFHYBGW-HXUWFJFHSA-N 0 0 466.991 2.191 50 0 JEAARN CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)C=Cc2c(C)nn(Cc3ccc(C)cc3)c2C)C1=O ZINC000012852414 195155172 /nfs/dbraw/zinc/15/51/72/195155172.db2.gz QEJNDXSTBIKGSX-UWHSVAFCSA-N 0 0 467.526 2.165 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 ZINC000012853886 195156001 /nfs/dbraw/zinc/15/60/01/195156001.db2.gz ISIDFBRQHYQFOG-UHFFFAOYSA-N 0 0 472.519 2.448 50 0 JEAARN CCCCn1c(N)c(N(CC(C)C)C(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O ZINC000012870177 195163190 /nfs/dbraw/zinc/16/31/90/195163190.db2.gz XMGWQGSKXOZJQS-UHFFFAOYSA-N 0 0 464.588 2.080 50 0 JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])[NH2+][C@@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000012874608 195165425 /nfs/dbraw/zinc/16/54/25/195165425.db2.gz SLTZBMBLVKSUKF-SYSFZUQMSA-N 0 0 483.908 2.134 50 0 biogenic JEAARN CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SCc1nc(C)no1)[C@@H]1CCS(=O)(=O)C1 ZINC000012875368 195165685 /nfs/dbraw/zinc/16/56/85/195165685.db2.gz WEVWZHJJBLNPHA-DZGCQCFKSA-N 0 0 467.569 2.251 50 0 JEAARN O=C([O-])c1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000012876056 195166073 /nfs/dbraw/zinc/16/60/73/195166073.db2.gz RORATHYJHLDTST-OIMWQHCXSA-N 0 0 451.866 2.469 50 0 biogenic JEAARN CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012881601 195168628 /nfs/dbraw/zinc/16/86/28/195168628.db2.gz DLHWMJLGALCQLF-PTNLABRWSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O ZINC000012881900 195168918 /nfs/dbraw/zinc/16/89/18/195168918.db2.gz DNIPGGQRWMVINR-QZTJIDSGSA-N 0 0 499.612 2.465 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000012891436 195173050 /nfs/dbraw/zinc/17/30/50/195173050.db2.gz OWCOXNVJVGVOCQ-UHFFFAOYSA-N 0 0 473.551 2.485 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C[C@@]34C=C[C@@H]2O4)cc1OC ZINC000012896172 195175334 /nfs/dbraw/zinc/17/53/34/195175334.db2.gz KQPMGRQWGVRVLH-SZBRSHHCSA-N 0 0 464.518 2.358 50 0 JEAARN COCCCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccc(OC)cc12 ZINC000012898389 195176313 /nfs/dbraw/zinc/17/63/13/195176313.db2.gz XFSHNOKELCNLRC-UHFFFAOYSA-N 0 0 452.511 2.240 50 0 biogenic JEAARN COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)c1 ZINC000020643648 195194096 /nfs/dbraw/zinc/19/40/96/195194096.db2.gz NCWVPPBSBOZSKN-UHFFFAOYSA-N 0 0 454.552 2.468 50 0 JEAARN COCCNC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCC1)n(Cc1ccco1)c2=O ZINC000020644113 195194326 /nfs/dbraw/zinc/19/43/26/195194326.db2.gz YPNBXAYDSYMKQA-UHFFFAOYSA-N 0 0 470.551 2.129 50 0 JEAARN O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)[C@@H]1CCCO1 ZINC000012903521 195178442 /nfs/dbraw/zinc/17/84/42/195178442.db2.gz IDHNJOSUXFLPLR-NRFANRHFSA-N 0 0 457.552 2.092 50 0 JEAARN COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4sccc4C(N)=O)C3=O)ccc2c1 ZINC000012904943 195179157 /nfs/dbraw/zinc/17/91/57/195179157.db2.gz LWHXUVKMBCNJHU-JOCHJYFZSA-N 0 0 452.492 2.415 50 0 JEAARN Cc1cccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000012905735 195179555 /nfs/dbraw/zinc/17/95/55/195179555.db2.gz XMNPSAJQOPPCNB-MRXNPFEDSA-N 0 0 488.595 2.111 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(C3CC3)nc2n(C)c1=O ZINC000020604931 195180540 /nfs/dbraw/zinc/18/05/40/195180540.db2.gz MMQKAGLXTUEFQU-UHFFFAOYSA-N 0 0 454.537 2.245 50 0 JEAARN C[C@@H]1CN(C(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)C[C@H](C)O1 ZINC000020605006 195180804 /nfs/dbraw/zinc/18/08/04/195180804.db2.gz SZIGJXBCZVWRIA-BETUJISGSA-N 0 0 489.985 2.076 50 0 JEAARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3nnnc1NCCN1CCOCC1 ZINC000020639127 195192532 /nfs/dbraw/zinc/19/25/32/195192532.db2.gz HBUXDYPCJSDARJ-UHFFFAOYSA-N 0 0 485.614 2.067 50 0 JEAARN CCOCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000020685660 195204779 /nfs/dbraw/zinc/20/47/79/195204779.db2.gz IWVQIABYOWXRGY-UHFFFAOYSA-N 0 0 469.629 2.233 50 0 JEAARN CCOC(=O)c1ccc(NC(=S)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1 ZINC000020730291 195209584 /nfs/dbraw/zinc/20/95/84/195209584.db2.gz GEIFVKVUZKWMJJ-UHFFFAOYSA-N 0 0 462.616 2.205 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1)C(=O)OC ZINC000020738036 195213998 /nfs/dbraw/zinc/21/39/98/195213998.db2.gz QGXOAMIANUEBNC-YJBOKZPZSA-N 0 0 479.331 2.324 50 0 JEAARN CCOC(=O)c1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020756338 195215960 /nfs/dbraw/zinc/21/59/60/195215960.db2.gz CSJPZXNBOSNJRE-NRFANRHFSA-N 0 0 476.489 2.133 50 0 biogenic JEAARN CC1(C)CCc2c(cc(OCC(=O)NCCN3CCOCC3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000020757646 195216566 /nfs/dbraw/zinc/21/65/66/195216566.db2.gz CDADBKLXZLEVTM-UHFFFAOYSA-N 0 0 456.539 2.213 50 0 biogenic JEAARN COc1cccc([C@@H](CC(=O)NCC(OC)OC)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766156 195221313 /nfs/dbraw/zinc/22/13/13/195221313.db2.gz JCVWKJGXDQSCEF-GOSISDBHSA-N 0 0 466.556 2.157 50 0 JEAARN COc1ccc([C@H](CC(=O)NCCCN2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020766089 195221439 /nfs/dbraw/zinc/22/14/39/195221439.db2.gz DBDWNRLOZSSFSX-QHCPKHFHSA-N 0 0 475.611 2.252 50 0 JEAARN COCc1c(C(=O)NCCCN2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000020785640 195225359 /nfs/dbraw/zinc/22/53/59/195225359.db2.gz WMRIKIKCDVQSQO-UHFFFAOYSA-N 0 0 476.581 2.417 50 0 JEAARN Cn1c2[nH]c(-c3ccc4ccccc4c3)c(-c3c(=O)[nH]c(=O)n(C)c3-n3cccc3)c2c(=O)[nH]c1=O ZINC000020896794 195240128 /nfs/dbraw/zinc/24/01/28/195240128.db2.gz CCIGOTPJBQEDOH-UHFFFAOYSA-N 0 0 480.484 2.220 50 0 JEAARN CC(C)[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000020897672 195240185 /nfs/dbraw/zinc/24/01/85/195240185.db2.gz DFFPUZJTZDAWBA-SFHVURJKSA-N 0 0 481.615 2.015 50 0 JEAARN COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1 ZINC000020857959 195232327 /nfs/dbraw/zinc/23/23/27/195232327.db2.gz BKZIHNULKFTHAU-CQSZACIVSA-N 0 0 475.523 2.188 50 0 JEAARN COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCO)cc(OC)c1OC ZINC000020867594 195234739 /nfs/dbraw/zinc/23/47/39/195234739.db2.gz ONZMQZJSFBEQNC-WQRHYEAKSA-N 0 0 453.495 2.084 50 0 JEAARN CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)CC1 ZINC000020943187 195256328 /nfs/dbraw/zinc/25/63/28/195256328.db2.gz YHAXMCCATXGGKK-LJQANCHMSA-N 0 0 491.610 2.164 50 0 JEAARN COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCCCN1CCOCC1)C2 ZINC000020944290 195256416 /nfs/dbraw/zinc/25/64/16/195256416.db2.gz JHELGMKKXKMXAJ-UHFFFAOYSA-N 0 0 454.527 2.348 50 0 JEAARN 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2.315 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000000831318 553790480 /nfs/dbraw/zinc/79/04/80/553790480.db2.gz SZVRJVMWXNYGDJ-CNSVBDKNSA-N 0 0 450.516 2.425 50 0 JEAARN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1c(OCC(=O)N2CCOCC2)ccc2ccccc21 ZINC000000831429 553790490 /nfs/dbraw/zinc/79/04/90/553790490.db2.gz LOBUMWHMQWDVTO-JOCHJYFZSA-N 0 0 469.563 2.433 50 0 JEAARN COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(F)c2)cc1OC ZINC000000832602 553790941 /nfs/dbraw/zinc/79/09/41/553790941.db2.gz POHUFRFOEBBJNH-UHFFFAOYSA-N 0 0 467.501 2.293 50 0 biogenic JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000000871719 553810047 /nfs/dbraw/zinc/81/00/47/553810047.db2.gz VGHQWVGSDHKKKL-OFHGOEMBSA-N 0 0 494.525 2.241 50 0 JEAARN COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)cc1Cl ZINC000000983496 553892467 /nfs/dbraw/zinc/89/24/67/553892467.db2.gz LDKKICSLXKOXGK-UHFFFAOYSA-N 0 0 467.975 2.472 50 0 JEAARN 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JEAARN CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O ZINC000002216616 554098258 /nfs/dbraw/zinc/09/82/58/554098258.db2.gz GSPNWNICPCGGQE-LBPRGKRZSA-N 0 0 476.331 2.010 50 0 JEAARN COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N3)cc1 ZINC000002264693 554124343 /nfs/dbraw/zinc/12/43/43/554124343.db2.gz VQCXVORYVHJOLU-FQEVSTJZSA-N 0 0 494.813 2.328 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1 ZINC000002277361 554129352 /nfs/dbraw/zinc/12/93/52/554129352.db2.gz KUOJCSPOHCGQSZ-MTGKDYNDSA-N 0 0 450.516 2.425 50 0 JEAARN O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 ZINC000002396176 554182776 /nfs/dbraw/zinc/18/27/76/554182776.db2.gz CXSABDLTSHQCBH-NRFANRHFSA-N 0 0 476.386 2.124 50 0 JEAARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1 ZINC000002409659 554190946 /nfs/dbraw/zinc/19/09/46/554190946.db2.gz YTAFYJLTAJGDSO-QFIPXVFZSA-N 0 0 488.422 2.291 50 0 JEAARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1 ZINC000002409660 554190989 /nfs/dbraw/zinc/19/09/89/554190989.db2.gz YTAFYJLTAJGDSO-JOCHJYFZSA-N 0 0 488.422 2.291 50 0 JEAARN Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000002461408 554223229 /nfs/dbraw/zinc/22/32/29/554223229.db2.gz JNLDBIWMVWYQBN-GJZGRUSLSA-N 0 0 466.629 2.446 50 0 JEAARN C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O ZINC000002629790 554252365 /nfs/dbraw/zinc/25/23/65/554252365.db2.gz DHMBHMFLNZLMMF-IBGZPJMESA-N 0 0 451.321 2.375 50 0 JEAARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O)cc1 ZINC000002645673 554263329 /nfs/dbraw/zinc/26/33/29/554263329.db2.gz ULDPJHDXHVGRLN-UHFFFAOYSA-N 0 0 451.401 2.178 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C)s2)C(C)C)c1 ZINC000002654857 554270787 /nfs/dbraw/zinc/27/07/87/554270787.db2.gz WWSYCFUVSHMJMW-INIZCTEOSA-N 0 0 453.590 2.270 50 0 JEAARN O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000002662984 554276238 /nfs/dbraw/zinc/27/62/38/554276238.db2.gz VTHOEDHVHPCXNM-UHFFFAOYSA-N 0 0 466.563 2.270 50 0 JEAARN CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000002664407 554277414 /nfs/dbraw/zinc/27/74/14/554277414.db2.gz BDVHGBNJSVTJMV-YOEHRIQHSA-N 0 0 469.608 2.157 50 0 JEAARN CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CN(C(C)C)CC2 ZINC000002725212 554311447 /nfs/dbraw/zinc/31/14/47/554311447.db2.gz LCWWLKNNBKBILB-UHFFFAOYSA-N 0 0 464.613 2.377 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000002806918 554357468 /nfs/dbraw/zinc/35/74/68/554357468.db2.gz LLIWGQLKQXLDMH-MRXNPFEDSA-N 0 0 485.532 2.188 50 0 JEAARN CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc21 ZINC000002857591 554383955 /nfs/dbraw/zinc/38/39/55/554383955.db2.gz XMDIAWCSEKKNMV-OAHLLOKOSA-N 0 0 472.519 2.248 50 0 JEAARN COc1cccc(CNC(=O)Cn2c3ccc(S(=O)(=O)N4CCCCCC4)cc3oc2=O)c1 ZINC000002930712 554411340 /nfs/dbraw/zinc/41/13/40/554411340.db2.gz JXDXXBIWRLCZJD-UHFFFAOYSA-N 0 0 473.551 2.484 50 0 JEAARN COc1ccc(-n2c(=O)c3ccc(C(=O)NCCCN4CCCC4=O)cc3[nH]c2=S)cc1 ZINC000003632368 554468909 /nfs/dbraw/zinc/46/89/09/554468909.db2.gz WMOHBKWSVHOJQV-UHFFFAOYSA-N 0 0 452.536 2.425 50 0 JEAARN CCCCn1c(CSc2nnc(C)c(=O)n2N)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000006147801 554511103 /nfs/dbraw/zinc/51/11/03/554511103.db2.gz DXOGDNCXXIDUBR-UHFFFAOYSA-N 0 0 479.632 2.133 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000006353947 554532630 /nfs/dbraw/zinc/53/26/30/554532630.db2.gz YXKXLFLDYGWCCM-FNGUVFISSA-N 0 0 465.531 2.211 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000006461691 554542561 /nfs/dbraw/zinc/54/25/61/554542561.db2.gz CIXLUPYDMDOVFM-VLOXRPPESA-N 0 0 478.526 2.342 50 0 JEAARN Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1Br ZINC000008397241 554572144 /nfs/dbraw/zinc/57/21/44/554572144.db2.gz NUFYRPKFLZGGCV-UHFFFAOYSA-N 0 0 455.378 2.186 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1 ZINC000008397836 554572898 /nfs/dbraw/zinc/57/28/98/554572898.db2.gz CKZKXZWXCFPGGU-SRKIZSPNSA-N 0 0 450.516 2.425 50 0 JEAARN CC1CCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5CCC(C)CC5)C4=O)cc3)C2=O)CC1 ZINC000008412149 554577587 /nfs/dbraw/zinc/57/75/87/554577587.db2.gz QZPAJFNBSJJCKO-FGZHOGPDSA-N 0 0 466.582 2.414 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000008425064 554580246 /nfs/dbraw/zinc/58/02/46/554580246.db2.gz DSFYLPLIDWKKJU-SRKIZSPNSA-N 0 0 463.515 2.119 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000008451564 554597635 /nfs/dbraw/zinc/59/76/35/554597635.db2.gz CRQTZIWFCYCFSY-SIWPHUPXSA-N 0 0 479.558 2.228 50 0 JEAARN CCN(C(=O)CNc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008747420 554650631 /nfs/dbraw/zinc/65/06/31/554650631.db2.gz URSHEEUZZJOBEU-UHFFFAOYSA-N 0 0 472.343 2.395 50 0 JEAARN Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nnc1C1CC1 ZINC000008748066 554651008 /nfs/dbraw/zinc/65/10/08/554651008.db2.gz PVCNOPPISCAVQW-UHFFFAOYSA-N 0 0 475.640 2.197 50 0 JEAARN COc1ccc(NC(=O)Cc2cc(OC)c(OC)cc2Br)cc1S(N)(=O)=O ZINC000008749785 554652018 /nfs/dbraw/zinc/65/20/18/554652018.db2.gz YBTAGVSTLADXPQ-UHFFFAOYSA-N 0 0 459.318 2.304 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)c1 ZINC000008752771 554654335 /nfs/dbraw/zinc/65/43/35/554654335.db2.gz RPBDHWSPCGEIDY-UHFFFAOYSA-N 0 0 470.551 2.345 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1 ZINC000008756968 554659261 /nfs/dbraw/zinc/65/92/61/554659261.db2.gz KZYJHXSOSDRDAL-JOCHJYFZSA-N 0 0 494.520 2.401 50 0 JEAARN COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000008762263 554661878 /nfs/dbraw/zinc/66/18/78/554661878.db2.gz JSXRMPIBRXNXDC-GFCCVEGCSA-N 0 0 453.904 2.025 50 0 JEAARN COc1ccccc1CNC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@]13C)O2 ZINC000008764627 554665098 /nfs/dbraw/zinc/66/50/98/554665098.db2.gz GXTNLTSNZKIODT-UQNNCVIOSA-N 0 0 462.502 2.412 50 0 biogenic JEAARN COCCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1nnc(-c2cccs2)o1 ZINC000008770485 554670804 /nfs/dbraw/zinc/67/08/04/554670804.db2.gz QYOBYQMWAGGPQF-UHFFFAOYSA-N 0 0 475.596 2.293 50 0 JEAARN COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCCCC3)C2)cc1OC ZINC000008811197 554692125 /nfs/dbraw/zinc/69/21/25/554692125.db2.gz YRKKVTVILFXIDZ-IBGZPJMESA-N 0 0 453.605 2.195 50 0 JEAARN C[C@@H]1CCC[C@H](NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)[C@@H]1C ZINC000008811421 554692530 /nfs/dbraw/zinc/69/25/30/554692530.db2.gz JMDFPMSYFLGVKY-NUJGCVRESA-N 0 0 481.640 2.087 50 0 JEAARN CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1OCC ZINC000008812260 554693581 /nfs/dbraw/zinc/69/35/81/554693581.db2.gz JYIOCOPOPUOBBS-UHFFFAOYSA-N 0 0 453.605 2.195 50 0 JEAARN COCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 ZINC000008816484 554698512 /nfs/dbraw/zinc/69/85/12/554698512.db2.gz PIJFGAAQDSLCKM-MRXNPFEDSA-N 0 0 461.540 2.002 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008818230 554701935 /nfs/dbraw/zinc/70/19/35/554701935.db2.gz WWZPHKOBXRSITH-MRCZTLKWSA-N 0 0 465.531 2.211 50 0 JEAARN Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000008824773 554712168 /nfs/dbraw/zinc/71/21/68/554712168.db2.gz YIBRCWXIVHBIGG-UHFFFAOYSA-N 0 0 458.536 2.300 50 0 JEAARN CCc1cccc(NC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1 ZINC000008825268 554713503 /nfs/dbraw/zinc/71/35/03/554713503.db2.gz RKGJRYJYJRRMIV-UHFFFAOYSA-N 0 0 461.522 2.256 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1CCC(c2ccccc2)=N1 ZINC000008825723 554714321 /nfs/dbraw/zinc/71/43/21/554714321.db2.gz XBNAJQWAFMBRRX-HXUWFJFHSA-N 0 0 475.592 2.266 50 0 JEAARN O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)Nc1ccc(Br)cc1 ZINC000008849048 554746641 /nfs/dbraw/zinc/74/66/41/554746641.db2.gz CJJYOMLEJJTTLP-UHFFFAOYSA-N 0 0 460.263 2.097 50 0 JEAARN COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c3=O)cc1 ZINC000008849186 554746668 /nfs/dbraw/zinc/74/66/68/554746668.db2.gz UIDJNAIWHBJKQQ-UHFFFAOYSA-N 0 0 477.399 2.103 50 0 JEAARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)C1=O ZINC000008860887 554757445 /nfs/dbraw/zinc/75/74/45/554757445.db2.gz HNYQLXIPBSURDD-HSZRJFAPSA-N 0 0 473.518 2.406 50 0 JEAARN C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008861493 554758693 /nfs/dbraw/zinc/75/86/93/554758693.db2.gz YRMXPOBSUZEOCO-RUZDIDTESA-N 0 0 496.589 2.366 50 0 JEAARN CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)NC(C)C ZINC000008876912 554772124 /nfs/dbraw/zinc/77/21/24/554772124.db2.gz OOQLOZUKWKSXRE-FPTDNZKUSA-N 0 0 473.570 2.269 50 0 biogenic JEAARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008877099 554772303 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GGZYPKXMQVVUMV-UHFFFAOYSA-N 0 0 476.438 2.087 50 0 JEAARN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000013544817 555489809 /nfs/dbraw/zinc/48/98/09/555489809.db2.gz SBIAAFOQMLHIJZ-IRXDYDNUSA-N 0 0 466.531 2.218 50 0 biogenic JEAARN O=C(N[C@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000009764200 555489844 /nfs/dbraw/zinc/48/98/44/555489844.db2.gz MAXPMDMMBFUPNI-QFIPXVFZSA-N 0 0 497.598 2.263 50 0 JEAARN CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009764217 555490084 /nfs/dbraw/zinc/49/00/84/555490084.db2.gz USFIPJWYNBDOQC-QHCPKHFHSA-N 0 0 489.569 2.135 50 0 JEAARN COCCCN(C(=O)Cc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009765277 555490764 /nfs/dbraw/zinc/49/07/64/555490764.db2.gz LNCJGGJMIIOASU-UHFFFAOYSA-N 0 0 456.930 2.433 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1 ZINC000009766990 555491520 /nfs/dbraw/zinc/49/15/20/555491520.db2.gz MFDMFBWPYCUZOA-UHFFFAOYSA-N 0 0 498.605 2.374 50 0 JEAARN COCCCN(C(=O)c1ccc2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009767056 555491539 /nfs/dbraw/zinc/49/15/39/555491539.db2.gz JHVILAOEPPXQKG-UHFFFAOYSA-N 0 0 459.506 2.399 50 0 JEAARN COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC ZINC000009775674 555492740 /nfs/dbraw/zinc/49/27/40/555492740.db2.gz ZJOKTZVLFABJFS-UHFFFAOYSA-N 0 0 451.432 2.086 50 0 JEAARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O ZINC000009777958 555496159 /nfs/dbraw/zinc/49/61/59/555496159.db2.gz WGVVPNJLFUXCAT-JOCHJYFZSA-N 0 0 458.515 2.029 50 0 JEAARN Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCC(C(N)=O)CC1 ZINC000013567063 555503675 /nfs/dbraw/zinc/50/36/75/555503675.db2.gz RMGMQFJHJSUFFJ-UHFFFAOYSA-N 0 0 471.579 2.239 50 0 JEAARN CCn1c2ccc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2nc(C)c1=O ZINC000009783239 555504529 /nfs/dbraw/zinc/50/45/29/555504529.db2.gz KLUGPIMFHSCKTH-UHFFFAOYSA-N 0 0 472.542 2.401 50 0 JEAARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 ZINC000009783464 555504784 /nfs/dbraw/zinc/50/47/84/555504784.db2.gz OCKWMJZEBBVEJC-UHFFFAOYSA-N 0 0 456.503 2.396 50 0 JEAARN C[C@H](CC(=O)NCCCN1CCOCC1)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000019831943 555505675 /nfs/dbraw/zinc/50/56/75/555505675.db2.gz ZYPMIDVQHNVJHL-LJQANCHMSA-N 0 0 451.011 2.243 50 0 JEAARN C[C@@H](CC(=O)NCCCN1CCOCC1)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000019831942 555505781 /nfs/dbraw/zinc/50/57/81/555505781.db2.gz ZYPMIDVQHNVJHL-IBGZPJMESA-N 0 0 451.011 2.243 50 0 JEAARN COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009788948 555506233 /nfs/dbraw/zinc/50/62/33/555506233.db2.gz NAUJQRWHWIERSV-UHFFFAOYSA-N 0 0 484.578 2.233 50 0 JEAARN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000013570486 555508766 /nfs/dbraw/zinc/50/87/66/555508766.db2.gz MODXVILWUBGVSY-PKTZIBPZSA-N 0 0 496.564 2.241 50 0 JEAARN Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009792827 555511325 /nfs/dbraw/zinc/51/13/25/555511325.db2.gz ZAJKLEODSZJNFL-UHFFFAOYSA-N 0 0 468.579 2.499 50 0 JEAARN CCn1c(CN(C)CC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009793805 555512238 /nfs/dbraw/zinc/51/22/38/555512238.db2.gz GOUOYIMUNCGJPA-UHFFFAOYSA-N 0 0 489.573 2.287 50 0 JEAARN O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009793830 555512254 /nfs/dbraw/zinc/51/22/54/555512254.db2.gz MCCVCIRBKDUIDQ-UHFFFAOYSA-N 0 0 494.986 2.067 50 0 JEAARN NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000019859259 555519423 /nfs/dbraw/zinc/51/94/23/555519423.db2.gz BKKVSCZUOUSMBF-UHFFFAOYSA-N 0 0 462.594 2.424 50 0 JEAARN CN1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000019859254 555519450 /nfs/dbraw/zinc/51/94/50/555519450.db2.gz VQDYXCYQQDVFTA-UHFFFAOYSA-N 0 0 466.401 2.414 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O ZINC000009813685 555521087 /nfs/dbraw/zinc/52/10/87/555521087.db2.gz ZMCZXKSWIHZGAI-IZHWHUGBSA-N 0 0 466.494 2.373 50 0 JEAARN COc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)NC(C)C ZINC000009815082 555521631 /nfs/dbraw/zinc/52/16/31/555521631.db2.gz YVMHSIRAYOJCMI-UHFFFAOYSA-N 0 0 458.540 2.432 50 0 JEAARN C[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000009817787 555522493 /nfs/dbraw/zinc/52/24/93/555522493.db2.gz CRYGYOWHMQNXKA-KRWDZBQOSA-N 0 0 471.604 2.482 50 0 JEAARN CCOC(=O)C1CCN(C(=O)c2cn(C)c3c2[nH]c(=O)n(-c2ccc(Cl)cc2)c3=O)CC1 ZINC000009820140 555523315 /nfs/dbraw/zinc/52/33/15/555523315.db2.gz PEVBGUVXGFYCTR-UHFFFAOYSA-N 0 0 458.902 2.086 50 0 JEAARN O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(Br)c1 ZINC000019868984 555523650 /nfs/dbraw/zinc/52/36/50/555523650.db2.gz KONJRUPAPXXDLL-UHFFFAOYSA-N 0 0 478.368 2.373 50 0 JEAARN CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(n4c5ccccc5[nH]c4=O)CC3)C2=O)cc1 ZINC000019877372 555524233 /nfs/dbraw/zinc/52/42/33/555524233.db2.gz GTSZFTOCQBOMLZ-NRFANRHFSA-N 0 0 462.506 2.475 50 0 JEAARN COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1OC ZINC000009829805 555528523 /nfs/dbraw/zinc/52/85/23/555528523.db2.gz ZGLKVMSXFLILRB-QGZVFWFLSA-N 0 0 454.527 2.350 50 0 JEAARN CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1 ZINC000013608558 555532141 /nfs/dbraw/zinc/53/21/41/555532141.db2.gz KDMILPMJFAEGKS-FQEVSTJZSA-N 0 0 465.547 2.277 50 0 JEAARN Cc1c(C)c(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc12 ZINC000013609515 555532831 /nfs/dbraw/zinc/53/28/31/555532831.db2.gz RJPVAVRZJUFVSS-QHCPKHFHSA-N 0 0 478.501 2.299 50 0 JEAARN Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc12 ZINC000013609616 555533172 /nfs/dbraw/zinc/53/31/72/555533172.db2.gz IMSUJZPLLYXTGR-JOCHJYFZSA-N 0 0 478.501 2.299 50 0 JEAARN COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)cc1OC ZINC000019898700 555534366 /nfs/dbraw/zinc/53/43/66/555534366.db2.gz JYFPSBCUIXSNQQ-FXBPSFAMSA-N 0 0 453.539 2.313 50 0 JEAARN CCCCn1c(N)c(N(CC)C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000009834169 555537258 /nfs/dbraw/zinc/53/72/58/555537258.db2.gz LBCYZKZGOPDBTP-INIZCTEOSA-N 0 0 475.977 2.478 50 0 JEAARN COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000013617832 555537289 /nfs/dbraw/zinc/53/72/89/555537289.db2.gz QANWBKGCGYSKST-HDICACEKSA-N 0 0 460.490 2.317 50 0 JEAARN CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl)c1ccco1 ZINC000009834285 555537645 /nfs/dbraw/zinc/53/76/45/555537645.db2.gz FDTMVYDTLWIEAB-IBGZPJMESA-N 0 0 497.017 2.257 50 0 JEAARN CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NC1CCCC1 ZINC000013625300 555538996 /nfs/dbraw/zinc/53/89/96/555538996.db2.gz UCTRXSYADAVOOK-XLIONFOSSA-N 0 0 467.657 2.384 50 0 JEAARN O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1 ZINC000019914035 555539415 /nfs/dbraw/zinc/53/94/15/555539415.db2.gz CNSBMEOPWZRBPT-FQEVSTJZSA-N 0 0 456.543 2.489 50 0 JEAARN COc1ccccc1CNC(=O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000013629210 555540888 /nfs/dbraw/zinc/54/08/88/555540888.db2.gz UYIDMLRPLWSMAH-SFHVURJKSA-N 0 0 477.558 2.058 50 0 JEAARN NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 ZINC000009835767 555541092 /nfs/dbraw/zinc/54/10/92/555541092.db2.gz OOKOIMJEIBDZMB-UHFFFAOYSA-N 0 0 470.551 2.332 50 0 JEAARN CNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2O1 ZINC000009847230 555548011 /nfs/dbraw/zinc/54/80/11/555548011.db2.gz IMJYYLSTCSXMBU-QHCPKHFHSA-N 0 0 494.573 2.464 50 0 JEAARN O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 ZINC000009851868 555554979 /nfs/dbraw/zinc/55/49/79/555554979.db2.gz VMYJAEQBYZIXHN-UHFFFAOYSA-N 0 0 467.489 2.338 50 0 JEAARN Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 ZINC000009856409 555557242 /nfs/dbraw/zinc/55/72/42/555557242.db2.gz QGHQARYNKUIIIP-UHFFFAOYSA-N 0 0 457.552 2.200 50 0 JEAARN Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCN1CCOCC1 ZINC000019939220 555557523 /nfs/dbraw/zinc/55/75/23/555557523.db2.gz CNGCLBJJWIUFKR-UHFFFAOYSA-N 0 0 474.521 2.158 50 0 JEAARN CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000019943386 555561604 /nfs/dbraw/zinc/56/16/04/555561604.db2.gz BWFAMRCPIKBJJR-UHFFFAOYSA-N 0 0 459.568 2.306 50 0 JEAARN O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)NC(=O)NC1CCCC1 ZINC000009961694 555565262 /nfs/dbraw/zinc/56/52/62/555565262.db2.gz XIARGTABOXKUBI-AQTBWJFISA-N 0 0 450.455 2.243 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 ZINC000009972007 555570765 /nfs/dbraw/zinc/57/07/65/555570765.db2.gz XRNDKRSCEVPPLC-UHFFFAOYSA-N 0 0 483.612 2.439 50 0 JEAARN Cc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000019973440 555575732 /nfs/dbraw/zinc/57/57/32/555575732.db2.gz MQRRPPAZOAFKSL-UHFFFAOYSA-N 0 0 459.568 2.143 50 0 JEAARN O=C(CCN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000019997372 555577472 /nfs/dbraw/zinc/57/74/72/555577472.db2.gz 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JEAARN CSc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2=O)c1 ZINC000009986609 555585429 /nfs/dbraw/zinc/58/54/29/555585429.db2.gz YOSISKLNTNQSQJ-LJQANCHMSA-N 0 0 473.620 2.436 50 0 JEAARN COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1OC ZINC000013692453 555586962 /nfs/dbraw/zinc/58/69/62/555586962.db2.gz GWKMGKVXHHIEGI-UHFFFAOYSA-N 0 0 496.607 2.236 50 0 JEAARN COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc(Cl)cc1 ZINC000013692310 555587029 /nfs/dbraw/zinc/58/70/29/555587029.db2.gz FWRLSGWCSJQRQV-LBPRGKRZSA-N 0 0 458.945 2.140 50 0 JEAARN O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000009993342 555588135 /nfs/dbraw/zinc/58/81/35/555588135.db2.gz AUCGLKNRLMMKJY-UHFFFAOYSA-N 0 0 461.522 2.050 50 0 JEAARN CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000020018477 555594403 /nfs/dbraw/zinc/59/44/03/555594403.db2.gz AMDBQLDEVKFDCJ-UHFFFAOYSA-N 0 0 451.976 2.368 50 0 JEAARN COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N[C@H](C)c1ccccc1 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COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1 ZINC000010188026 555644437 /nfs/dbraw/zinc/64/44/37/555644437.db2.gz ZJLNIRCFQGXANT-LJQANCHMSA-N 0 0 478.534 2.033 50 0 JEAARN CCc1cc(=O)oc2cc(OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12 ZINC000010198987 555645671 /nfs/dbraw/zinc/64/56/71/555645671.db2.gz YUARECFCWCCVEB-UHFFFAOYSA-N 0 0 470.547 2.408 50 0 JEAARN COc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1 ZINC000010214183 555647771 /nfs/dbraw/zinc/64/77/71/555647771.db2.gz VVSWCCXLCDTHKQ-NRFANRHFSA-N 0 0 463.508 2.195 50 0 JEAARN COC(C/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O)OC ZINC000020112303 555649685 /nfs/dbraw/zinc/64/96/85/555649685.db2.gz XWFDREYZNGAQBP-HKVHJENASA-N 0 0 491.625 2.389 50 0 biogenic JEAARN COc1ccc([C@H]2[C@@H](C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020112818 555650278 /nfs/dbraw/zinc/65/02/78/555650278.db2.gz SBKJWGWXFWYUEX-GOTSBHOMSA-N 0 0 453.539 2.397 50 0 JEAARN COc1ccc([C@H]2[C@H](C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020112824 555650728 /nfs/dbraw/zinc/65/07/28/555650728.db2.gz SBKJWGWXFWYUEX-PKTZIBPZSA-N 0 0 453.539 2.397 50 0 JEAARN COc1ccc(S(=O)(=O)CC(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 ZINC000010219300 555652262 /nfs/dbraw/zinc/65/22/62/555652262.db2.gz SWVXEUSWDXLZDH-UHFFFAOYSA-N 0 0 463.468 2.183 50 0 JEAARN COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCNC(C)=O)C2=S)cc1 ZINC000020115036 555652678 /nfs/dbraw/zinc/65/26/78/555652678.db2.gz WDRFMTCNEGZARN-LJQANCHMSA-N 0 0 458.515 2.301 50 0 JEAARN COCCn1c(=O)[nH]c2cc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O ZINC000020116990 555654588 /nfs/dbraw/zinc/65/45/88/555654588.db2.gz NHBRKEFDUHTGCC-UHFFFAOYSA-N 0 0 491.466 2.479 50 0 JEAARN Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc(F)cc2)CS(=O)(=O)C3)c(C)c1 ZINC000010250623 555660845 /nfs/dbraw/zinc/66/08/45/555660845.db2.gz TYYBAUMPUVWTCR-UHFFFAOYSA-N 0 0 456.499 2.312 50 0 JEAARN Cc1nn(Cn2ccc(C(=O)N3NC(C(F)F)=C[C@]3(O)C(F)F)n2)c(C)c1Br ZINC000013959770 555662684 /nfs/dbraw/zinc/66/26/84/555662684.db2.gz VDZHYFLFMZVWPQ-HNNXBMFYSA-N 0 0 467.221 2.385 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1 ZINC000013959748 555662706 /nfs/dbraw/zinc/66/27/06/555662706.db2.gz AKVIFRFKMDWJMD-DMVFFGLYSA-N 0 0 488.516 2.442 50 0 JEAARN Cc1nn(Cn2ccc(C(=O)N3NC(C(F)F)=C[C@@]3(O)C(F)F)n2)c(C)c1Br ZINC000013959769 555662759 /nfs/dbraw/zinc/66/27/59/555662759.db2.gz VDZHYFLFMZVWPQ-OAHLLOKOSA-N 0 0 467.221 2.385 50 0 JEAARN CN1CCN(n2c(=O)nc(SCC(=O)Nc3nc4ccccc4s3)c3c2CCCC3)CC1 ZINC000010255195 555663065 /nfs/dbraw/zinc/66/30/65/555663065.db2.gz UNZQSFGNKNALAW-UHFFFAOYSA-N 0 0 470.624 2.346 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000010256521 555663907 /nfs/dbraw/zinc/66/39/07/555663907.db2.gz PLOZITWHONXGEJ-UHFFFAOYSA-N 0 0 485.957 2.383 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(F)cc2)cc1N(C)S(C)(=O)=O 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/nfs/dbraw/zinc/67/32/36/555673236.db2.gz DGLZKBILSVPQQB-UHFFFAOYSA-N 0 0 456.904 2.366 50 0 JEAARN C[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000010286025 555673536 /nfs/dbraw/zinc/67/35/36/555673536.db2.gz GIPPPZSOBAMZQD-INIZCTEOSA-N 0 0 466.943 2.184 50 0 JEAARN COC(=O)CCn1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 ZINC000014067348 555676216 /nfs/dbraw/zinc/67/62/16/555676216.db2.gz CTOCVBOQWSYMCD-AWEZNQCLSA-N 0 0 469.519 2.485 50 0 JEAARN CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1 ZINC000020166986 555677760 /nfs/dbraw/zinc/67/77/60/555677760.db2.gz WPXFSNGMZLBBMX-UHFFFAOYSA-N 0 0 473.642 2.212 50 0 JEAARN COc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCOCC2)cc1 ZINC000014070848 555678953 /nfs/dbraw/zinc/67/89/53/555678953.db2.gz OIROXPJBVVFZKF-FPOVZHCZSA-N 0 0 493.651 2.347 50 0 JEAARN O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000014083803 555682949 /nfs/dbraw/zinc/68/29/49/555682949.db2.gz PCPLNIDWIOINNB-FQEVSTJZSA-N 0 0 457.552 2.201 50 0 JEAARN COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1 ZINC000014086278 555684179 /nfs/dbraw/zinc/68/41/79/555684179.db2.gz GUDGBHXVTVVAMD-UHFFFAOYSA-N 0 0 499.586 2.316 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1 ZINC000014111409 555690639 /nfs/dbraw/zinc/69/06/39/555690639.db2.gz QJZQKERHUPJNFH-QHCPKHFHSA-N 0 0 488.566 2.131 50 0 JEAARN O=C(CN1CCC(c2nc3ccccc3o2)CC1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000014117508 555692733 /nfs/dbraw/zinc/69/27/33/555692733.db2.gz NOYVPCJMEDWUOB-UHFFFAOYSA-N 0 0 498.605 2.345 50 0 JEAARN O=C(CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1)NCc1ccccc1 ZINC000014117777 555693107 /nfs/dbraw/zinc/69/31/07/555693107.db2.gz JPDQJFJWBKYDMF-SANMLTNESA-N 0 0 484.600 2.488 50 0 JEAARN C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O ZINC000014128525 555697279 /nfs/dbraw/zinc/69/72/79/555697279.db2.gz GCGZSVKPRWZJFU-QVKFZJNVSA-N 0 0 474.311 2.172 50 0 JEAARN 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O=C(/C=C/c1ccccc1F)OCC(=O)NCCNC(=O)COC(=O)/C=C/c1ccccc1F ZINC000011442287 555780609 /nfs/dbraw/zinc/78/06/09/555780609.db2.gz ULUKSJYLQUBDHR-WGDLNXRISA-N 0 0 472.444 2.010 50 0 JEAARN COc1cccc(CNC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3OC)c2=O)c1 ZINC000020353600 555781569 /nfs/dbraw/zinc/78/15/69/555781569.db2.gz KRUIDZKXJVMVJX-UHFFFAOYSA-N 0 0 474.517 2.498 50 0 JEAARN CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(=O)[nH]c3ccccc32)cc1 ZINC000011461342 555782357 /nfs/dbraw/zinc/78/23/57/555782357.db2.gz NODGVEUMTJFRIY-AWEZNQCLSA-N 0 0 457.508 2.399 50 0 JEAARN COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1OC ZINC000011513553 555785087 /nfs/dbraw/zinc/78/50/87/555785087.db2.gz HYSBLQDOXJDGFT-UHFFFAOYSA-N 0 0 490.516 2.370 50 0 JEAARN O=C([C@H]1CC(=O)Nc2cc(F)ccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000011512864 555785117 /nfs/dbraw/zinc/78/51/17/555785117.db2.gz CEAMVDBYHSQOGP-FQEVSTJZSA-N 0 0 457.527 2.273 50 0 JEAARN 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/nfs/dbraw/zinc/79/64/48/555796448.db2.gz XAXSFMSIIGQZEI-UHFFFAOYSA-N 0 0 481.530 2.225 50 0 JEAARN Cc1ccc2c(COC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1 ZINC000011675686 555798447 /nfs/dbraw/zinc/79/84/47/555798447.db2.gz HNFVCBKGZHYZCV-UHFFFAOYSA-N 0 0 498.557 2.458 50 0 JEAARN COc1ccc(CN(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2cccnc2)cc1 ZINC000011696070 555803069 /nfs/dbraw/zinc/80/30/69/555803069.db2.gz HVYOBAYYSVKUHJ-UHFFFAOYSA-N 0 0 454.508 2.019 50 0 JEAARN C[C@@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)ccc2N1C(=O)C1CCC1 ZINC000020556763 555808465 /nfs/dbraw/zinc/80/84/65/555808465.db2.gz ADOAAAVUIYKOPM-UTKZUKDTSA-N 0 0 489.638 2.460 50 0 JEAARN CC1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000011758174 555809691 /nfs/dbraw/zinc/80/96/91/555809691.db2.gz MQYATCGVCNTHNV-UHFFFAOYSA-N 0 0 457.531 2.184 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000011758277 555810325 /nfs/dbraw/zinc/81/03/25/555810325.db2.gz 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COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)c1ocnc1C)CC2 ZINC000011788340 555822530 /nfs/dbraw/zinc/82/25/30/555822530.db2.gz MVKHBKMQBCAGGU-UHFFFAOYSA-N 0 0 463.490 2.176 50 0 JEAARN COc1cc(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccn3)C2)cc2c1OCO2 ZINC000014537440 555827096 /nfs/dbraw/zinc/82/70/96/555827096.db2.gz CIGKLOFOGIGXSA-QFIPXVFZSA-N 0 0 483.565 2.475 50 0 JEAARN O=C(C=C1SC(=O)NC1=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1 ZINC000014539564 555829327 /nfs/dbraw/zinc/82/93/27/555829327.db2.gz DQTVYWREWGDRHA-NPBUNYCVSA-N 0 0 457.552 2.442 50 0 JEAARN COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)COc1ccc(Cl)cc1)CC2 ZINC000014540518 555830736 /nfs/dbraw/zinc/83/07/36/555830736.db2.gz PKKGVDONEBESSH-UHFFFAOYSA-N 0 0 474.945 2.203 50 0 JEAARN COc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc(OC)c1OC ZINC000020578856 555833642 /nfs/dbraw/zinc/83/36/42/555833642.db2.gz WDKQKHRCZXYONP-UHFFFAOYSA-N 0 0 477.539 2.294 50 0 JEAARN O=C(Cn1nc2ccccc2n1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 ZINC000014542898 555833980 /nfs/dbraw/zinc/83/39/80/555833980.db2.gz JNSXQLPDOANYQO-OAQYLSRUSA-N 0 0 462.554 2.415 50 0 JEAARN COc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)cc1OC ZINC000020583602 555837175 /nfs/dbraw/zinc/83/71/75/555837175.db2.gz HUPPALGQTJGHOT-UHFFFAOYSA-N 0 0 472.563 2.062 50 0 JEAARN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858313 555838113 /nfs/dbraw/zinc/83/81/13/555838113.db2.gz XNEOXLVCBIXDAT-UHFFFAOYSA-N 0 0 452.510 2.039 50 0 JEAARN CCN1c2ccc(Br)cc2[C@H](NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)C1=O ZINC000020591796 555838399 /nfs/dbraw/zinc/83/83/99/555838399.db2.gz XUOMAYYAUYQIRE-FQEVSTJZSA-N 0 0 485.382 2.317 50 0 JEAARN O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2 ZINC000020601734 555842277 /nfs/dbraw/zinc/84/22/77/555842277.db2.gz VEEDZRCLQSKIQD-JOCHJYFZSA-N 0 0 454.615 2.404 50 0 JEAARN CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 ZINC000011866976 555843061 /nfs/dbraw/zinc/84/30/61/555843061.db2.gz 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50 0 JEAARN C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000021133989 555849842 /nfs/dbraw/zinc/84/98/42/555849842.db2.gz YWDOYYYBZHNJTE-INIZCTEOSA-N 0 0 469.567 2.167 50 0 JEAARN COC(=O)C[C@@H](NC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1)C(=O)OC ZINC000015005733 555850221 /nfs/dbraw/zinc/85/02/21/555850221.db2.gz RBMBFTNAGKIKMG-JOCHJYFZSA-N 0 0 471.529 2.419 50 0 JEAARN Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3C)CC2)c1C ZINC000011904037 555852427 /nfs/dbraw/zinc/85/24/27/555852427.db2.gz GROHPPWWWTXWQU-UHFFFAOYSA-N 0 0 477.608 2.189 50 0 JEAARN CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)NCc1ccccn1 ZINC000021635934 555855214 /nfs/dbraw/zinc/85/52/14/555855214.db2.gz GEFJMWOBUPRJPE-OAQYLSRUSA-N 0 0 456.568 2.240 50 0 JEAARN Cc1cc(N2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(C(C)C)n1 ZINC000015032621 555865346 /nfs/dbraw/zinc/86/53/46/555865346.db2.gz XOMAGMXXHIFPMR-UHFFFAOYSA-N 0 0 454.531 2.150 50 0 JEAARN CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)c1 ZINC000011917236 555868262 /nfs/dbraw/zinc/86/82/62/555868262.db2.gz LORJVUKUZNDUFW-UHFFFAOYSA-N 0 0 452.330 2.193 50 0 JEAARN CCOC(=O)C1=C(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022063277 555868387 /nfs/dbraw/zinc/86/83/87/555868387.db2.gz NKTHJFLVSHWDLJ-QVKFZJNVSA-N 0 0 472.567 2.198 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022069612 555869622 /nfs/dbraw/zinc/86/96/22/555869622.db2.gz BKPUOEWBPXZFPP-HSZRJFAPSA-N 0 0 486.594 2.362 50 0 JEAARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1=O ZINC000022087285 555872609 /nfs/dbraw/zinc/87/26/09/555872609.db2.gz NHABPEDLUFKJCG-JOCHJYFZSA-N 0 0 484.559 2.339 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1-c1ccccc1C ZINC000015088766 555875735 /nfs/dbraw/zinc/87/57/35/555875735.db2.gz YFZPKTGAEDYRDN-UHFFFAOYSA-N 0 0 488.595 2.031 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCc2ccc(Br)s2)c1 ZINC000022201369 555884563 /nfs/dbraw/zinc/88/45/63/555884563.db2.gz BMAYMDJYEGCJEW-UHFFFAOYSA-N 0 0 476.418 2.062 50 0 JEAARN COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1cccc(Cn3cccn3)c1)CC2 ZINC000012024010 555885638 /nfs/dbraw/zinc/88/56/38/555885638.db2.gz DMQAOZMSUPXCJB-UHFFFAOYSA-N 0 0 464.522 2.365 50 0 JEAARN O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2n[nH]cc2C1 ZINC000012026862 555885907 /nfs/dbraw/zinc/88/59/07/555885907.db2.gz PRYQPLYGGVFLJZ-AREMUKBSSA-N 0 0 472.501 2.310 50 0 JEAARN CN1C(=O)C[C@](CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)(c2ccccc2Cl)C1=O ZINC000012036127 555889165 /nfs/dbraw/zinc/88/91/65/555889165.db2.gz SWBOIVPYRPDHDM-YPCHGGDPSA-N 0 0 453.926 2.164 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(NC(C)=O)cc1 ZINC000015268534 555891308 /nfs/dbraw/zinc/89/13/08/555891308.db2.gz KGYSNCPKXBZZNC-SFHVURJKSA-N 0 0 479.580 2.455 50 0 JEAARN CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)o1 ZINC000012052123 555896668 /nfs/dbraw/zinc/89/66/68/555896668.db2.gz FNZZNZXSFSLSMS-UHFFFAOYSA-N 0 0 490.563 2.312 50 0 JEAARN COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1OC(F)F)c(=O)n2Cc1ccccc1 ZINC000015317571 555896966 /nfs/dbraw/zinc/89/69/66/555896966.db2.gz GRTQUWOGWVZNPI-UHFFFAOYSA-N 0 0 499.474 2.295 50 0 JEAARN O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c1ncn(Cc1ccc(F)cc1)c2=O ZINC000012071731 555901504 /nfs/dbraw/zinc/90/15/04/555901504.db2.gz ZMTGWYATAMBCRG-YWEYNIOJSA-N 0 0 461.453 2.339 50 0 JEAARN O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc21)NC[C@H]1CCCO1 ZINC000015390691 555902162 /nfs/dbraw/zinc/90/21/62/555902162.db2.gz GPYUKJZMJGVDSH-LJQANCHMSA-N 0 0 464.522 2.464 50 0 JEAARN CCOCCn1c2nnc(-c3ccc(OCc4ccccc4)cc3)n2c2c1c(=O)n(C)c(=O)n2C ZINC000015390737 555902520 /nfs/dbraw/zinc/90/25/20/555902520.db2.gz HHLAUEFLXZRVEA-UHFFFAOYSA-N 0 0 474.521 2.364 50 0 JEAARN Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)on1 ZINC000022254990 555903172 /nfs/dbraw/zinc/90/31/72/555903172.db2.gz MELOTRXIBRHBJV-HNNXBMFYSA-N 0 0 469.995 2.032 50 0 JEAARN O=C1C[C@H](NS(=O)(=O)c2ccc(Br)cc2)CN1c1ccc2c(c1)OCCO2 ZINC000015391576 555903244 /nfs/dbraw/zinc/90/32/44/555903244.db2.gz VXPAQTSVNSZZKJ-ZDUSSCGKSA-N 0 0 453.314 2.304 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c(C)c1 ZINC000012080650 555903575 /nfs/dbraw/zinc/90/35/75/555903575.db2.gz AGUBOEJECQVLDJ-LJQANCHMSA-N 0 0 479.986 2.045 50 0 JEAARN COc1ccc(OC)c([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000015409777 555904410 /nfs/dbraw/zinc/90/44/10/555904410.db2.gz JPGUSYOWAJQXPN-SFHVURJKSA-N 0 0 461.584 2.196 50 0 JEAARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccnc3)C2=O)C1 ZINC000012098657 555905446 /nfs/dbraw/zinc/90/54/46/555905446.db2.gz FGVKZBJRAQBVKB-IBVKSMDESA-N 0 0 463.534 2.470 50 0 JEAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC4)cc1)N(C)CC3)OCO2 ZINC000015414809 555906507 /nfs/dbraw/zinc/90/65/07/555906507.db2.gz NWOQKHRYQOVVPB-HXUWFJFHSA-N 0 0 462.510 2.213 50 0 biogenic JEAARN CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1 ZINC000015421215 555908180 /nfs/dbraw/zinc/90/81/80/555908180.db2.gz INYZKYXCUUPNBG-UHFFFAOYSA-N 0 0 491.013 2.155 50 0 JEAARN Cc1ccc(-c2ccc(=O)n(CCOc3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1 ZINC000015669199 555923277 /nfs/dbraw/zinc/92/32/77/555923277.db2.gz OTZZKEIXNCERPA-UHFFFAOYSA-N 0 0 455.536 2.319 50 0 JEAARN Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 ZINC000012151504 555924088 /nfs/dbraw/zinc/92/40/88/555924088.db2.gz IBFVOHIMWZHZTH-IQGLISFBSA-N 0 0 466.538 2.242 50 0 JEAARN Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CC[C@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 ZINC000012151507 555924141 /nfs/dbraw/zinc/92/41/41/555924141.db2.gz IBFVOHIMWZHZTH-BVZFJXPGSA-N 0 0 466.538 2.242 50 0 JEAARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(=O)n2c(C)csc2n1 ZINC000022357439 555924442 /nfs/dbraw/zinc/92/44/42/555924442.db2.gz JJGRHZCGWZZWET-UHFFFAOYSA-N 0 0 475.523 2.001 50 0 JEAARN COc1cccc(OC[C@@H](O)CNC(=O)[C@@H]2Cc3nc(NC(=O)c4ccoc4)sc3C(=O)C2)c1 ZINC000012156110 555928269 /nfs/dbraw/zinc/92/82/69/555928269.db2.gz LRRFDRSAVXPLKF-CABCVRRESA-N 0 0 485.518 2.298 50 0 JEAARN O=C(CN1C(=O)c2ccccc2C1=O)NC[C@H]1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1 ZINC000012156494 555928593 /nfs/dbraw/zinc/92/85/93/555928593.db2.gz BVVOGZYJKSYCKM-HXUWFJFHSA-N 0 0 475.545 2.182 50 0 JEAARN COc1ccc(Cl)cc1C(=O)NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1 ZINC000012163819 555931873 /nfs/dbraw/zinc/93/18/73/555931873.db2.gz PXYUIXVQYDGUOC-UHFFFAOYSA-N 0 0 452.964 2.016 50 0 JEAARN COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)c1c(C)noc1C)CC2 ZINC000012194376 555940688 /nfs/dbraw/zinc/94/06/88/555940688.db2.gz GAAQOLMDAQOHLJ-UHFFFAOYSA-N 0 0 477.517 2.484 50 0 JEAARN Cc1cc(C)cc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 ZINC000015678521 555943929 /nfs/dbraw/zinc/94/39/29/555943929.db2.gz BQASJDNPHXHUCU-UHFFFAOYSA-N 0 0 475.592 2.402 50 0 JEAARN Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cnc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000012236832 555944606 /nfs/dbraw/zinc/94/46/06/555944606.db2.gz XYPPQSKFFGLKHG-UHFFFAOYSA-N 0 0 470.482 2.309 50 0 JEAARN COc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCCC2)cc1 ZINC000015680134 555947098 /nfs/dbraw/zinc/94/70/98/555947098.db2.gz XOTUWOWMBWKHFA-QFIPXVFZSA-N 0 0 451.589 2.291 50 0 JEAARN COc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCCC2)cc1OC ZINC000015680131 555947191 /nfs/dbraw/zinc/94/71/91/555947191.db2.gz MOXYWDYVQHLTMD-HSZRJFAPSA-N 0 0 481.615 2.300 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccc(NC(C)=O)cc2)[C@](C)(C(=O)NC2CCCCCC2)C1 ZINC000015680195 555947436 /nfs/dbraw/zinc/94/74/36/555947436.db2.gz STDOLYAJQHRWCU-QHCPKHFHSA-N 0 0 478.615 2.241 50 0 JEAARN COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c(OC)c1 ZINC000015680921 555950007 /nfs/dbraw/zinc/95/00/07/555950007.db2.gz JVLYMLHFWCMFDU-IBGZPJMESA-N 0 0 453.605 2.051 50 0 JEAARN O=C(COc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000012321555 555951839 /nfs/dbraw/zinc/95/18/39/555951839.db2.gz RLMGPULVKAUADD-UHFFFAOYSA-N 0 0 471.322 2.442 50 0 JEAARN Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)sc2nc3n(c(=O)c12)CCC3 ZINC000015713373 555954500 /nfs/dbraw/zinc/95/45/00/555954500.db2.gz DKFUNYOSISZAPM-UHFFFAOYSA-N 0 0 494.545 2.138 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1 ZINC000012342403 555955257 /nfs/dbraw/zinc/95/52/57/555955257.db2.gz JDWSMDJJUBTNCE-UHFFFAOYSA-N 0 0 472.535 2.475 50 0 JEAARN CCN(CC)C(=O)CCc1nc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)no1 ZINC000015721971 555956102 /nfs/dbraw/zinc/95/61/02/555956102.db2.gz OTIZBSPVXIYXDC-UHFFFAOYSA-N 0 0 476.024 2.092 50 0 JEAARN CN(Cc1ccccc1)C(=O)CCc1nc(CN2CCN(S(=O)(=O)c3cccs3)CC2)no1 ZINC000015721959 555956170 /nfs/dbraw/zinc/95/61/70/555956170.db2.gz KMYUGIXNVQGKSQ-UHFFFAOYSA-N 0 0 489.623 2.229 50 0 JEAARN COc1ccc(C(=O)N2CCN(Cc3noc(CCC(=O)N4CCCCCC4)n3)CC2)cc1 ZINC000015722061 555956640 /nfs/dbraw/zinc/95/66/40/555956640.db2.gz ZCBVSDWVGMNUTK-UHFFFAOYSA-N 0 0 455.559 2.371 50 0 JEAARN COc1cc(CCNC(C)=O)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1OC ZINC000012364295 555959305 /nfs/dbraw/zinc/95/93/05/555959305.db2.gz DGZYZJVNSYIPEK-UHFFFAOYSA-N 0 0 465.547 2.032 50 0 JEAARN C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(C)Cc1cccc(F)c1 ZINC000022888921 555963461 /nfs/dbraw/zinc/96/34/61/555963461.db2.gz MLDBBWOGTJHPEZ-HNNXBMFYSA-N 0 0 453.561 2.381 50 0 JEAARN O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)s1 ZINC000022893300 555964148 /nfs/dbraw/zinc/96/41/48/555964148.db2.gz ZHVCUEIUKRAVEG-UHFFFAOYSA-N 0 0 482.607 2.168 50 0 JEAARN COc1ccc([C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)NC(C)=O)cc1 ZINC000022900473 555964431 /nfs/dbraw/zinc/96/44/31/555964431.db2.gz RDQGEQQQCZNUFS-QHCPKHFHSA-N 0 0 473.595 2.412 50 0 JEAARN COc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1OC ZINC000022908932 555965867 /nfs/dbraw/zinc/96/58/67/555965867.db2.gz NENMXPHIPXQGMD-UHFFFAOYSA-N 0 0 488.610 2.202 50 0 JEAARN COC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C(C)=O)C2 ZINC000012378154 555967038 /nfs/dbraw/zinc/96/70/38/555967038.db2.gz KSJZOGUOMLTFKT-UHFFFAOYSA-N 0 0 455.492 2.345 50 0 JEAARN O=C1CCSc2ccc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)cc2N1 ZINC000015728455 555968696 /nfs/dbraw/zinc/96/86/96/555968696.db2.gz PUJGHEUUFAJXLH-UHFFFAOYSA-N 0 0 464.588 2.361 50 0 JEAARN O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000022915335 555969873 /nfs/dbraw/zinc/96/98/73/555969873.db2.gz LMXBJMUJZPBMOM-HXUWFJFHSA-N 0 0 495.605 2.009 50 0 JEAARN O=C1CCSc2ccc(S(=O)(=O)N(CCN3CCOCC3)Cc3ccco3)cc2N1 ZINC000015731058 555973504 /nfs/dbraw/zinc/97/35/04/555973504.db2.gz WLYIJJPITQELPW-UHFFFAOYSA-N 0 0 451.570 2.237 50 0 JEAARN CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(=O)N3CCOCC3)c2=O)CCCC4)CCO1 ZINC000012391081 555974307 /nfs/dbraw/zinc/97/43/07/555974307.db2.gz UWOPWDDDXNNZJC-HNNXBMFYSA-N 0 0 461.584 2.092 50 0 JEAARN CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000012397346 555975326 /nfs/dbraw/zinc/97/53/26/555975326.db2.gz JNOLZYKREVBARE-UHFFFAOYSA-N 0 0 476.574 2.253 50 0 JEAARN CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1 ZINC000012397322 555975366 /nfs/dbraw/zinc/97/53/66/555975366.db2.gz BPRFPHSGVJXLDP-UHFFFAOYSA-N 0 0 476.574 2.253 50 0 JEAARN COc1ccc(CNC(=O)CCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1OC ZINC000015736303 555983035 /nfs/dbraw/zinc/98/30/35/555983035.db2.gz IEVAJPNBHUSENI-UHFFFAOYSA-N 0 0 451.458 2.286 50 0 JEAARN COc1ccc(-n2ccn3c(CCC(=O)NCc4ccc(OC)c(OC)c4)nnc3c2=O)cc1 ZINC000015736458 555983320 /nfs/dbraw/zinc/98/33/20/555983320.db2.gz FHHSFOSHUBCLKJ-UHFFFAOYSA-N 0 0 463.494 2.155 50 0 JEAARN CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cn2)CC1 ZINC000015767020 555985930 /nfs/dbraw/zinc/98/59/30/555985930.db2.gz FCULAYDPEKKYRX-UHFFFAOYSA-N 0 0 466.007 2.306 50 0 JEAARN COc1ccc(OC)c([C@H]2CCN(C(=O)Cn3cnc(S(=O)(=O)N4CCCCC4)c3)C2)c1 ZINC000015766838 555985935 /nfs/dbraw/zinc/98/59/35/555985935.db2.gz 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/nfs/dbraw/zinc/07/58/96/556075896.db2.gz DYLMYVPKKNQOLJ-UHFFFAOYSA-N 0 0 484.372 2.223 50 0 JEAARN O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)o1 ZINC000015941529 556076686 /nfs/dbraw/zinc/07/66/86/556076686.db2.gz BZCNAFKBVANJDN-UHFFFAOYSA-N 0 0 460.325 2.063 50 0 JEAARN CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000023541810 556077479 /nfs/dbraw/zinc/07/74/79/556077479.db2.gz AMZIGMCLCHLJMF-UNMCSNQZSA-N 0 0 487.503 2.230 50 0 JEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023559642 556078509 /nfs/dbraw/zinc/07/85/09/556078509.db2.gz DYOSPMPGZTZKAE-UHFFFAOYSA-N 0 0 453.465 2.394 50 0 JEAARN O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc(N2CCOCC2)cc1 ZINC000023596082 556079501 /nfs/dbraw/zinc/07/95/01/556079501.db2.gz KTPDSHJRVBGUGD-UHFFFAOYSA-N 0 0 454.552 2.346 50 0 JEAARN COc1ccc(CCNC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)cc1OC ZINC000015944046 556080125 /nfs/dbraw/zinc/08/01/25/556080125.db2.gz ORRSPXKRSOSNOW-LJQANCHMSA-N 0 0 478.596 2.370 50 0 JEAARN CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1 ZINC000023608342 556080249 /nfs/dbraw/zinc/08/02/49/556080249.db2.gz GEHJVGMCYMAGGJ-UHFFFAOYSA-N 0 0 450.586 2.373 50 0 JEAARN O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000023701864 556084182 /nfs/dbraw/zinc/08/41/82/556084182.db2.gz WZYLOEKHJGHYSD-QGZVFWFLSA-N 0 0 463.522 2.087 50 0 JEAARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O ZINC000023718936 556085756 /nfs/dbraw/zinc/08/57/56/556085756.db2.gz MRFJVKWEOGNYBV-QRWLVFNGSA-N 0 0 454.618 2.149 50 0 JEAARN O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 ZINC000023744994 556087198 /nfs/dbraw/zinc/08/71/98/556087198.db2.gz ABAZWXRIEATOQK-UHFFFAOYSA-N 0 0 477.033 2.092 50 0 JEAARN NC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1Cl ZINC000012593952 556089183 /nfs/dbraw/zinc/08/91/83/556089183.db2.gz WHJIWHDOBKFIMV-HNNXBMFYSA-N 0 0 456.977 2.034 50 0 JEAARN O=C(CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000023819513 556090085 /nfs/dbraw/zinc/09/00/85/556090085.db2.gz DFOUWMYACGUQNN-UHFFFAOYSA-N 0 0 470.595 2.290 50 0 JEAARN CCCCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(N)=O)N[C@@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000015958911 556090721 /nfs/dbraw/zinc/09/07/21/556090721.db2.gz NLCRWQGQENCJHE-HOSCZWGSSA-N 0 0 480.952 2.483 50 0 biogenic JEAARN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC000023845461 556091466 /nfs/dbraw/zinc/09/14/66/556091466.db2.gz JAJZOZWQXJTALY-UHFFFAOYSA-N 0 0 478.962 2.426 50 0 JEAARN COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1 ZINC000023845817 556091654 /nfs/dbraw/zinc/09/16/54/556091654.db2.gz AEVHJHHYZYNHGC-OAQYLSRUSA-N 0 0 474.311 2.319 50 0 JEAARN Cc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 ZINC000023845759 556091667 /nfs/dbraw/zinc/09/16/67/556091667.db2.gz YIQFYIYKBGKORC-QFIPXVFZSA-N 0 0 457.596 2.410 50 0 JEAARN CCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000023847012 556092281 /nfs/dbraw/zinc/09/22/81/556092281.db2.gz XMXHYACHSVVSDA-HSZRJFAPSA-N 0 0 453.451 2.388 50 0 JEAARN CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000023865015 556093787 /nfs/dbraw/zinc/09/37/87/556093787.db2.gz HQBLXGPWLVHFHD-HSZRJFAPSA-N 0 0 467.913 2.392 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)CC1 ZINC000023866918 556095615 /nfs/dbraw/zinc/09/56/15/556095615.db2.gz UHIIVGNBQHMTBZ-JOCHJYFZSA-N 0 0 490.626 2.190 50 0 JEAARN O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(Cc2ccsc2)CC1 ZINC000023873036 556096252 /nfs/dbraw/zinc/09/62/52/556096252.db2.gz LOHMRCVXPPFLRC-UHFFFAOYSA-N 0 0 491.635 2.264 50 0 JEAARN O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023873186 556096520 /nfs/dbraw/zinc/09/65/20/556096520.db2.gz RWCHTDLMPDXONW-UHFFFAOYSA-N 0 0 477.970 2.467 50 0 JEAARN O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(Cc2cccs2)CC1 ZINC000023873121 556096598 /nfs/dbraw/zinc/09/65/98/556096598.db2.gz YVCBTAPYZYASRH-UHFFFAOYSA-N 0 0 491.635 2.264 50 0 JEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1 ZINC000015980470 556099479 /nfs/dbraw/zinc/09/94/79/556099479.db2.gz VEAGKUHMFRSOBK-UHFFFAOYSA-N 0 0 454.434 2.248 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(OC(F)F)c1 ZINC000015982404 556100652 /nfs/dbraw/zinc/10/06/52/556100652.db2.gz KCDMUPFADHARBM-UHFFFAOYSA-N 0 0 484.477 2.413 50 0 JEAARN O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023934928 556101496 /nfs/dbraw/zinc/10/14/96/556101496.db2.gz LCRDGFZACXLFIE-UHFFFAOYSA-N 0 0 472.958 2.481 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1OC(=O)c2ccccc21 ZINC000015989012 556101975 /nfs/dbraw/zinc/10/19/75/556101975.db2.gz FUIIDGPJSFOGSC-FQEVSTJZSA-N 0 0 460.508 2.347 50 0 JEAARN O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2cccs2)CC1 ZINC000023955816 556104283 /nfs/dbraw/zinc/10/42/83/556104283.db2.gz GPJDGDIJQVAHDL-UHFFFAOYSA-N 0 0 458.609 2.253 50 0 JEAARN COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)n2)c(OC)c1 ZINC000023956636 556105591 /nfs/dbraw/zinc/10/55/91/556105591.db2.gz XGPPWGKABRFPET-JOCHJYFZSA-N 0 0 452.423 2.450 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@](C)(c3cccc4ccccc43)C2=O)CC1 ZINC000023968122 556108158 /nfs/dbraw/zinc/10/81/58/556108158.db2.gz XXPKSZMRWLHKIC-XMMPIXPASA-N 0 0 497.577 2.176 50 0 JEAARN C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016010194 556109377 /nfs/dbraw/zinc/10/93/77/556109377.db2.gz IELZRDWZZNFRMY-MESGYOSKSA-N 0 0 460.317 2.295 50 0 JEAARN O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023982488 556110098 /nfs/dbraw/zinc/11/00/98/556110098.db2.gz SZIQNKPAPFQELV-KRWDZBQOSA-N 0 0 493.511 2.363 50 0 JEAARN Cc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)S(C)(=O)=O ZINC000024049329 556117899 /nfs/dbraw/zinc/11/78/99/556117899.db2.gz MQSHWVYRLMEIMJ-UHFFFAOYSA-N 0 0 488.610 2.073 50 0 JEAARN O=C([O-])CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016033975 556118369 /nfs/dbraw/zinc/11/83/69/556118369.db2.gz HBQQTZVYHRMYEF-NZQNYPKQSA-N 0 0 471.872 2.265 50 0 JEAARN CCOc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000024072336 556118716 /nfs/dbraw/zinc/11/87/16/556118716.db2.gz OWECUTOVUKUXOU-UHFFFAOYSA-N 0 0 450.557 2.488 50 0 JEAARN O=C(CCC1CCCCC1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000024096730 556121288 /nfs/dbraw/zinc/12/12/88/556121288.db2.gz FSHAJTMYWHRXKB-UHFFFAOYSA-N 0 0 450.605 2.112 50 0 JEAARN CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000024094569 556121295 /nfs/dbraw/zinc/12/12/95/556121295.db2.gz XFECXEHUCNQOEJ-UHFFFAOYSA-N 0 0 485.484 2.368 50 0 JEAARN O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(CCc2ccccc2)CC1 ZINC000024113881 556122015 /nfs/dbraw/zinc/12/20/15/556122015.db2.gz KURMQXFJRDZZOY-UHFFFAOYSA-N 0 0 466.607 2.234 50 0 JEAARN COc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)CC3)n2)cc1 ZINC000024115473 556122037 /nfs/dbraw/zinc/12/20/37/556122037.db2.gz QZJFNOSLEYWBQA-INIZCTEOSA-N 0 0 475.505 2.074 50 0 JEAARN C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NCC1CCCCC1 ZINC000012879447 556123130 /nfs/dbraw/zinc/12/31/30/556123130.db2.gz YUNXZLMIMXUNKL-KRWDZBQOSA-N 0 0 494.610 2.487 50 0 JEAARN Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 ZINC000012905934 556126218 /nfs/dbraw/zinc/12/62/18/556126218.db2.gz NRNICVVJQOBACL-SUMDDJOVSA-N 0 0 452.573 2.256 50 0 JEAARN COCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012907703 556126939 /nfs/dbraw/zinc/12/69/39/556126939.db2.gz DPGZNJWIOZTJRX-UHFFFAOYSA-N 0 0 466.538 2.495 50 0 JEAARN O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000012908061 556127243 /nfs/dbraw/zinc/12/72/43/556127243.db2.gz HOQZQDIZFQPONF-UHFFFAOYSA-N 0 0 495.667 2.108 50 0 JEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)C2=O ZINC000012908378 556127443 /nfs/dbraw/zinc/12/74/43/556127443.db2.gz UYGADOREBMNMSB-UHFFFAOYSA-N 0 0 489.532 2.014 50 0 JEAARN CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000012908709 556127808 /nfs/dbraw/zinc/12/78/08/556127808.db2.gz AKPRPISHSWZOLQ-SFHVURJKSA-N 0 0 472.592 2.378 50 0 JEAARN CCOC(=O)[C@@H]1CSCCN1CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O ZINC000012909404 556128340 /nfs/dbraw/zinc/12/83/40/556128340.db2.gz YHICBFVVJDRMQC-KSSFIOAISA-N 0 0 456.362 2.154 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2C)C1=O ZINC000012909300 556128347 /nfs/dbraw/zinc/12/83/47/556128347.db2.gz WOAJXEWVMNXBFO-OAQYLSRUSA-N 0 0 470.580 2.448 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1OC ZINC000024377335 556130313 /nfs/dbraw/zinc/13/03/13/556130313.db2.gz AEGREYYTLRTQAI-UHFFFAOYSA-N 0 0 470.551 2.345 50 0 JEAARN 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CCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1OCC ZINC000013009087 556200489 /nfs/dbraw/zinc/20/04/89/556200489.db2.gz LHWLPMYLJVRJDR-QFIPXVFZSA-N 0 0 485.581 2.412 50 0 JEAARN O=C([C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000013010110 556202409 /nfs/dbraw/zinc/20/24/09/556202409.db2.gz GMBXURTYOPLHHM-QGZVFWFLSA-N 0 0 479.961 2.361 50 0 JEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000013013422 556204588 /nfs/dbraw/zinc/20/45/88/556204588.db2.gz UBWLEZJOZLGWNB-GOSISDBHSA-N 0 0 475.542 2.338 50 0 JEAARN Cc1cc(SCC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(C)cc1Br ZINC000025208336 556205430 /nfs/dbraw/zinc/20/54/30/556205430.db2.gz LVVPOZRNAMJOSA-UHFFFAOYSA-N 0 0 450.424 2.109 50 0 JEAARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000025229457 556205732 /nfs/dbraw/zinc/20/57/32/556205732.db2.gz DXCXAXRPQMMYAH-UHFFFAOYSA-N 0 0 485.606 2.362 50 0 JEAARN CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 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478.954 2.431 50 0 JEAARN COc1ccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1 ZINC000002924723 194170868 /nfs/dbraw/zinc/17/08/68/194170868.db2.gz NWLJSCMKVJSFKU-UHFFFAOYSA-N 0 0 456.524 2.109 50 0 JEAARN Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c12 ZINC000002926792 194171922 /nfs/dbraw/zinc/17/19/22/194171922.db2.gz UYIHVDUJWDGTIQ-HZPDHXFCSA-N 0 0 488.610 2.250 50 0 JEAARN COCCN1C=C(C(=O)OC)C(c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1 ZINC000002459193 194161491 /nfs/dbraw/zinc/16/14/91/194161491.db2.gz RRCUAGYVVOOMRG-UHFFFAOYSA-N 0 0 454.273 2.337 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(C(C)=O)cc1 ZINC000002928987 194172920 /nfs/dbraw/zinc/17/29/20/194172920.db2.gz IDGWAVUQCIQDPA-KRWDZBQOSA-N 0 0 477.564 2.373 50 0 JEAARN COc1ccc([C@H](CC(=O)NCC(OC)OC)NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002938787 194174434 /nfs/dbraw/zinc/17/44/34/194174434.db2.gz KECCGEAWKDFNPY-SFHVURJKSA-N 0 0 456.948 2.493 50 0 JEAARN COc1cccc(CNC(=O)Cn2c3cc(OC)c(OC)cc3c3nc(=O)cc(C)n32)c1OC ZINC000002948101 194176569 /nfs/dbraw/zinc/17/65/69/194176569.db2.gz RCSAGSXELFENJR-UHFFFAOYSA-N 0 0 466.494 2.308 50 0 JEAARN NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000002967275 194185113 /nfs/dbraw/zinc/18/51/13/194185113.db2.gz KAPMCUMVOXJORD-QGZVFWFLSA-N 0 0 453.499 2.099 50 0 JEAARN COCCNC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cc(C)[nH]n1)n(Cc1ccco1)c2=O ZINC000002973923 194190207 /nfs/dbraw/zinc/19/02/07/194190207.db2.gz DHYKHTYTPLWBQO-UHFFFAOYSA-N 0 0 496.549 2.176 50 0 JEAARN COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC ZINC000002979595 194192800 /nfs/dbraw/zinc/19/28/00/194192800.db2.gz IYAQEHHCWZJWQU-UHFFFAOYSA-N 0 0 456.948 2.491 50 0 JEAARN CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(N)=O)C1 ZINC000003007175 194202012 /nfs/dbraw/zinc/20/20/12/194202012.db2.gz DKSOKMIOGBLYTO-UHFFFAOYSA-N 0 0 450.586 2.116 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1 ZINC000003006927 194202040 /nfs/dbraw/zinc/20/20/40/194202040.db2.gz DPKUWSCDYSOYKQ-UHFFFAOYSA-N 0 0 450.586 2.118 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1 ZINC000003017163 194207488 /nfs/dbraw/zinc/20/74/88/194207488.db2.gz UFAKLJMFZHFPSG-NRFANRHFSA-N 0 0 477.627 2.472 50 0 JEAARN CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1 ZINC000003052268 194219762 /nfs/dbraw/zinc/21/97/62/194219762.db2.gz AQBNOJXCORLNCN-UHFFFAOYSA-N 0 0 495.557 2.473 50 0 JEAARN CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1 ZINC000003167042 194233042 /nfs/dbraw/zinc/23/30/42/194233042.db2.gz ABXUUFOHMYMGHE-ZIAGYGMSSA-N 0 0 467.569 2.299 50 0 JEAARN Cc1oc2cc(OCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])ccc2c(=O)c1-c1ccc(F)cc1 ZINC000003109952 194227035 /nfs/dbraw/zinc/22/70/35/194227035.db2.gz XQBCHNNUNJCZAU-GOSISDBHSA-N 0 0 484.484 2.119 50 0 biogenic JEAARN O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003213115 194240039 /nfs/dbraw/zinc/24/00/39/194240039.db2.gz OYJSCUSNZDDEDO-UHFFFAOYSA-N 0 0 461.521 2.341 50 0 JEAARN O=C(OCCN(CCOC(=O)c1ccncc1)S(=O)(=O)c1cccs1)c1ccncc1 ZINC000003224958 194243936 /nfs/dbraw/zinc/24/39/36/194243936.db2.gz RZUKWVSHFNLHJD-UHFFFAOYSA-N 0 0 461.521 2.243 50 0 JEAARN Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000003231936 194245996 /nfs/dbraw/zinc/24/59/96/194245996.db2.gz BLOQGERMLPSTJY-UHFFFAOYSA-N 0 0 498.561 2.064 50 0 JEAARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000003255764 194253086 /nfs/dbraw/zinc/25/30/86/194253086.db2.gz HDOSOBUYRGMSKO-HNNXBMFYSA-N 0 0 478.954 2.496 50 0 JEAARN COc1ccc2nc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 ZINC000003275032 194259889 /nfs/dbraw/zinc/25/98/89/194259889.db2.gz TXNSYEZXODLOKU-UHFFFAOYSA-N 0 0 492.604 2.453 50 0 JEAARN CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)cc1 ZINC000003280075 194261645 /nfs/dbraw/zinc/26/16/45/194261645.db2.gz MAOVYVJLWJBLPO-UHFFFAOYSA-N 0 0 473.985 2.377 50 0 JEAARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCOCC1 ZINC000003309359 194276112 /nfs/dbraw/zinc/27/61/12/194276112.db2.gz NYHVPEGVVLQYFF-UHFFFAOYSA-N 0 0 464.927 2.107 50 0 JEAARN Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)C2=O)c(C)c1 ZINC000003311766 194276936 /nfs/dbraw/zinc/27/69/36/194276936.db2.gz GRLRBUAISJPQKB-KRWDZBQOSA-N 0 0 481.496 2.359 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 ZINC000003312256 194277217 /nfs/dbraw/zinc/27/72/17/194277217.db2.gz HMUJWPJPWLQKQN-UHFFFAOYSA-N 0 0 462.509 2.446 50 0 JEAARN COc1ccc(OC)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 ZINC000003291165 194267500 /nfs/dbraw/zinc/26/75/00/194267500.db2.gz HCFOQZZMRFUOJF-UHFFFAOYSA-N 0 0 498.941 2.174 50 0 JEAARN O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc2c(c1)NC(=O)CO2 ZINC000003294120 194268941 /nfs/dbraw/zinc/26/89/41/194268941.db2.gz CXIZYSDITGNKCQ-UHFFFAOYSA-N 0 0 477.450 2.434 50 0 JEAARN O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cccc(I)c1 ZINC000003294063 194269004 /nfs/dbraw/zinc/26/90/04/194269004.db2.gz OEEZPQKGMWYPDZ-UHFFFAOYSA-N 0 0 463.231 2.183 50 0 JEAARN CCOC(=O)c1sc2[nH]c(COC(=O)c3nn(C)c(=O)c4ccccc43)nc(=O)c2c1C ZINC000003295158 194269730 /nfs/dbraw/zinc/26/97/30/194269730.db2.gz YOOATVOCGMRAKX-UHFFFAOYSA-N 0 0 454.464 2.074 50 0 JEAARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003295804 194270411 /nfs/dbraw/zinc/27/04/11/194270411.db2.gz JGPOKGKCKBYCSO-UHFFFAOYSA-N 0 0 496.513 2.008 50 0 JEAARN Cn1c(N)c(C(=O)COC(=O)c2c3ccccc3nc3c2C[C@H](C(C)(C)C)CC3)c(=O)n(C)c1=O ZINC000003316428 194278886 /nfs/dbraw/zinc/27/88/86/194278886.db2.gz WXVMFXUDNONFSM-CQSZACIVSA-N 0 0 478.549 2.405 50 0 JEAARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1 ZINC000003317480 194279264 /nfs/dbraw/zinc/27/92/64/194279264.db2.gz RVQHRMWVEWFFAV-UHFFFAOYSA-N 0 0 466.943 2.176 50 0 JEAARN CC[C@H](C)n1c(SCC(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003326884 194283669 /nfs/dbraw/zinc/28/36/69/194283669.db2.gz DQXOSEZMGKCGEX-AWEZNQCLSA-N 0 0 454.574 2.202 50 0 JEAARN Nn1c(Cc2cccc3ccccc32)nnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000003330151 194285007 /nfs/dbraw/zinc/28/50/07/194285007.db2.gz MIEFGSJIPMVWIX-UHFFFAOYSA-N 0 0 476.562 2.406 50 0 JEAARN O=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000003329968 194285067 /nfs/dbraw/zinc/28/50/67/194285067.db2.gz AAJVQBOCLJBIKS-MRXNPFEDSA-N 0 0 490.383 2.319 50 0 JEAARN O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N[C@@H]1CCS(=O)(=O)C1 ZINC000003351949 194295991 /nfs/dbraw/zinc/29/59/91/194295991.db2.gz KLYREQZQXTXPIL-QGZVFWFLSA-N 0 0 486.575 2.118 50 0 JEAARN Cc1ccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cc(=O)n2c1 ZINC000003345781 194292938 /nfs/dbraw/zinc/29/29/38/194292938.db2.gz CUHYGKQKTBOECD-UHFFFAOYSA-N 0 0 499.574 2.366 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccc(Cl)cc1 ZINC000003360195 194299990 /nfs/dbraw/zinc/29/99/90/194299990.db2.gz 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O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 ZINC000000840835 553793444 /nfs/dbraw/zinc/79/34/44/553793444.db2.gz JKRIBVLEKBRESM-UHFFFAOYSA-N 0 0 461.359 2.271 50 0 JEAARN COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000000884424 553822254 /nfs/dbraw/zinc/82/22/54/553822254.db2.gz GYPUBUVQSFOMFE-MRXNPFEDSA-N 0 0 455.492 2.158 50 0 JEAARN Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1 ZINC000001861722 553998067 /nfs/dbraw/zinc/99/80/67/553998067.db2.gz DLCNECBFTUGERD-JOCHJYFZSA-N 0 0 472.423 2.227 50 0 JEAARN COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1 ZINC000001896857 554002007 /nfs/dbraw/zinc/00/20/07/554002007.db2.gz BHNFOTHVERHHOF-HXUWFJFHSA-N 0 0 494.813 2.328 50 0 JEAARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])[NH2+][C@@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132251 554060479 /nfs/dbraw/zinc/06/04/79/554060479.db2.gz XCSBOTNCFSCJRX-XVIHEJCXSA-N 0 0 497.935 2.442 50 0 biogenic JEAARN 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/nfs/dbraw/zinc/72/05/17/555720517.db2.gz CAJAMEMYAZSGCM-UHFFFAOYSA-N 0 0 493.636 2.367 50 0 JEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 ZINC000014168191 555720607 /nfs/dbraw/zinc/72/06/07/555720607.db2.gz QFVPYBLUUMGQQC-QGZVFWFLSA-N 0 0 496.632 2.239 50 0 JEAARN O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000010509497 555721807 /nfs/dbraw/zinc/72/18/07/555721807.db2.gz FKYTWVVKWALPQC-UHFFFAOYSA-N 0 0 486.525 2.112 50 0 JEAARN O=C(CSc1ncccc1C(=O)N1CCN(C(=O)C2CC2)CC1)Nc1ccc2c(c1)OCO2 ZINC000014170891 555722237 /nfs/dbraw/zinc/72/22/37/555722237.db2.gz KJGNSZYEMUAOGW-UHFFFAOYSA-N 0 0 468.535 2.236 50 0 JEAARN CN(CCS(=O)(=O)N[C@H](c1nccn1C)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000010517842 555722389 /nfs/dbraw/zinc/72/23/89/555722389.db2.gz POIGEWWRIIWBEX-IBGZPJMESA-N 0 0 484.550 2.028 50 0 JEAARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2C[C@H]1C ZINC000014184829 555725989 /nfs/dbraw/zinc/72/59/89/555725989.db2.gz GBKWILZQFNWKKM-IAGOWNOFSA-N 0 0 488.562 2.426 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c(OC)c1 ZINC000014184843 555726074 /nfs/dbraw/zinc/72/60/74/555726074.db2.gz UKOWBRPOOWCJBB-UONOGXRCSA-N 0 0 456.451 2.356 50 0 JEAARN COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c(OC)c1 ZINC000014184842 555726120 /nfs/dbraw/zinc/72/61/20/555726120.db2.gz UKOWBRPOOWCJBB-KBPBESRZSA-N 0 0 456.451 2.356 50 0 JEAARN CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 ZINC000014185670 555726705 /nfs/dbraw/zinc/72/67/05/555726705.db2.gz NRXODEJOZQZGSV-HSZRJFAPSA-N 0 0 472.567 2.466 50 0 JEAARN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000014185249 555726712 /nfs/dbraw/zinc/72/67/12/555726712.db2.gz RKJLSIPYSKVTCG-UHFFFAOYSA-N 0 0 466.475 2.316 50 0 JEAARN CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 ZINC000014185671 555726995 /nfs/dbraw/zinc/72/69/95/555726995.db2.gz NRXODEJOZQZGSV-QHCPKHFHSA-N 0 0 472.567 2.466 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H](C)OC(=O)c2sccc2S(=O)(=O)NC2CC2)cc1 ZINC000010567796 555727353 /nfs/dbraw/zinc/72/73/53/555727353.db2.gz PMTIBUGERYVARU-CYBMUJFWSA-N 0 0 452.554 2.102 50 0 JEAARN Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000014198658 555730503 /nfs/dbraw/zinc/73/05/03/555730503.db2.gz JTTJRZRANKHQPR-UHFFFAOYSA-N 0 0 465.436 2.252 50 0 JEAARN O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000014200096 555731600 /nfs/dbraw/zinc/73/16/00/555731600.db2.gz OKHFEIGCQUQDGF-UHFFFAOYSA-N 0 0 482.312 2.482 50 0 JEAARN Cc1nn(C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000014200627 555732282 /nfs/dbraw/zinc/73/22/82/555732282.db2.gz XTAFKAGLQRMRJG-UHFFFAOYSA-N 0 0 461.769 2.291 50 0 JEAARN O=C(CN1CCN(C(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)NC1CC1 ZINC000014201943 555733557 /nfs/dbraw/zinc/73/35/57/555733557.db2.gz VUTDWMFMONTXCC-UHFFFAOYSA-N 0 0 494.976 2.316 50 0 JEAARN O=c1cc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)nc2sccn21 ZINC000014202185 555733771 /nfs/dbraw/zinc/73/37/71/555733771.db2.gz WAXNVAGTVYNLSF-UHFFFAOYSA-N 0 0 464.550 2.210 50 0 JEAARN CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000010705476 555734876 /nfs/dbraw/zinc/73/48/76/555734876.db2.gz CJYMDDPTZLOCIF-UHFFFAOYSA-N 0 0 462.568 2.149 50 0 JEAARN COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)CSCc1ccccc1)CC2 ZINC000010705469 555734886 /nfs/dbraw/zinc/73/48/86/555734886.db2.gz XIIHSWZVJNSKRB-UHFFFAOYSA-N 0 0 464.609 2.441 50 0 JEAARN CCc1cc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc1C ZINC000010708184 555735377 /nfs/dbraw/zinc/73/53/77/555735377.db2.gz VZDYPPNOUVHFPL-UHFFFAOYSA-N 0 0 477.631 2.468 50 0 JEAARN CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000020240460 555735553 /nfs/dbraw/zinc/73/55/53/555735553.db2.gz LDLVWAZLEKNZAF-UHFFFAOYSA-N 0 0 494.617 2.156 50 0 JEAARN Nn1c(COc2ccc(Cl)cc2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O ZINC000014230279 555736700 /nfs/dbraw/zinc/73/67/00/555736700.db2.gz LEYRSCUNDZMMMB-UHFFFAOYSA-N 0 0 465.944 2.161 50 0 JEAARN CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC1)C2=O ZINC000014231884 555737645 /nfs/dbraw/zinc/73/76/45/555737645.db2.gz VHQHICYMQIWPJM-UHFFFAOYSA-N 0 0 472.970 2.244 50 0 JEAARN O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000010777913 555739327 /nfs/dbraw/zinc/73/93/27/555739327.db2.gz NWQODKNSJCEERR-DENIHFKCSA-N 0 0 490.553 2.370 50 0 JEAARN O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000010777925 555739387 /nfs/dbraw/zinc/73/93/87/555739387.db2.gz NWQODKNSJCEERR-UGKGYDQZSA-N 0 0 490.553 2.370 50 0 JEAARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC(=O)Nc1ccccc1F ZINC000010793727 555740677 /nfs/dbraw/zinc/74/06/77/555740677.db2.gz VLBSVWSZUUPQLG-UHFFFAOYSA-N 0 0 499.904 2.005 50 0 JEAARN O=C(CCc1nc(-c2ccc(F)cc2)no1)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000014239156 555740781 /nfs/dbraw/zinc/74/07/81/555740781.db2.gz AGIMJMVUGGMXJF-FQEVSTJZSA-N 0 0 466.469 2.461 50 0 JEAARN CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl ZINC000014240609 555741321 /nfs/dbraw/zinc/74/13/21/555741321.db2.gz DWTRDDZCBXYGGT-NSHDSACASA-N 0 0 454.888 2.203 50 0 JEAARN CCOCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)C1=O ZINC000014240948 555741917 /nfs/dbraw/zinc/74/19/17/555741917.db2.gz RPJLYBGOZFOQAQ-IBGZPJMESA-N 0 0 466.494 2.483 50 0 JEAARN COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc(Cl)c1OCC(N)=O ZINC000010816350 555742045 /nfs/dbraw/zinc/74/20/45/555742045.db2.gz XFRMWSRPGIHBBB-UHFFFAOYSA-N 0 0 467.931 2.250 50 0 JEAARN CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccccn2)CC1 ZINC000010828465 555742418 /nfs/dbraw/zinc/74/24/18/555742418.db2.gz INECDCRPYZHUHV-UHFFFAOYSA-N 0 0 494.573 2.412 50 0 JEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1nc2ccccc2c(=O)n1Cc1ccco1 ZINC000014241688 555742836 /nfs/dbraw/zinc/74/28/36/555742836.db2.gz KLSFFTWKAVMDFN-UHFFFAOYSA-N 0 0 492.513 2.210 50 0 JEAARN CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000014242589 555744673 /nfs/dbraw/zinc/74/46/73/555744673.db2.gz AQXJWPJUFJKWLS-GOSISDBHSA-N 0 0 461.515 2.411 50 0 JEAARN C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000010913817 555747086 /nfs/dbraw/zinc/74/70/86/555747086.db2.gz QWEYWABKULZRIS-MRXNPFEDSA-N 0 0 498.561 2.211 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000014245984 555748804 /nfs/dbraw/zinc/74/88/04/555748804.db2.gz LUSHGKSAMMVUSD-UHFFFAOYSA-N 0 0 476.574 2.253 50 0 JEAARN COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(OC)c1 ZINC000014246728 555750055 /nfs/dbraw/zinc/75/00/55/555750055.db2.gz ITFIFVWCUKXQJL-UHFFFAOYSA-N 0 0 451.545 2.368 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc32)cc1 ZINC000020279383 555750060 /nfs/dbraw/zinc/75/00/60/555750060.db2.gz DIOFZUSQIQFYHX-UHFFFAOYSA-N 0 0 489.550 2.258 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCc1ccccc1)C(=O)CO2 ZINC000020279380 555750075 /nfs/dbraw/zinc/75/00/75/555750075.db2.gz DOWPQUOIKKHTRY-UHFFFAOYSA-N 0 0 459.568 2.192 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)C(=O)CO2 ZINC000020279395 555750300 /nfs/dbraw/zinc/75/03/00/555750300.db2.gz IJJYYICSIJONCG-SOLBZPMBSA-N 0 0 451.589 2.383 50 0 JEAARN O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N[C@H]1CCCc2ccccc21 ZINC000020279676 555750562 /nfs/dbraw/zinc/75/05/62/555750562.db2.gz JQEUIJPMYXKXRX-FQEVSTJZSA-N 0 0 469.563 2.390 50 0 JEAARN C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)C1 ZINC000020279795 555750674 /nfs/dbraw/zinc/75/06/74/555750674.db2.gz YYXYZZALCCGGRD-QZTJIDSGSA-N 0 0 463.600 2.481 50 0 JEAARN CCN(C(=O)[C@H](C)OC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000014247509 555751254 /nfs/dbraw/zinc/75/12/54/555751254.db2.gz HTLGFHOYYAPBGS-DOTOQJQBSA-N 0 0 462.524 2.421 50 0 JEAARN CCn1c2cc(-c3ccccc3OC)nn2c(=O)c(CCC(=O)NCCCN2CCOCC2)c1C ZINC000020282996 555752838 /nfs/dbraw/zinc/75/28/38/555752838.db2.gz RZUBABNMYYWWGG-UHFFFAOYSA-N 0 0 481.597 2.271 50 0 JEAARN CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020284440 555753878 /nfs/dbraw/zinc/75/38/78/555753878.db2.gz GWMDIDIUKRJSOB-MRXNPFEDSA-N 0 0 475.523 2.234 50 0 JEAARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000014252529 555754615 /nfs/dbraw/zinc/75/46/15/555754615.db2.gz AVARGBPEIYYPOG-SFHVURJKSA-N 0 0 450.992 2.147 50 0 JEAARN C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1)C(=O)NC1CCCCC1 ZINC000014253785 555755477 /nfs/dbraw/zinc/75/54/77/555755477.db2.gz NZNPPNKOEQSUJR-IXDOHACOSA-N 0 0 452.573 2.479 50 0 JEAARN COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCOCC2)cc1OC ZINC000020287342 555755741 /nfs/dbraw/zinc/75/57/41/555755741.db2.gz STUDWISCMBDVRZ-IIBYNOLFSA-N 0 0 461.584 2.002 50 0 JEAARN 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COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCN2CCCc3ccccc32)c1 ZINC000015065588 555866783 /nfs/dbraw/zinc/86/67/83/555866783.db2.gz QFOWJNVHBOXAKC-XMMPIXPASA-N 0 0 450.583 2.345 50 0 JEAARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@H]2C)cc1C ZINC000022062347 555867944 /nfs/dbraw/zinc/86/79/44/555867944.db2.gz WVTPOIZKWUKNMW-XQFWAAQXSA-N 0 0 486.590 2.338 50 0 JEAARN Cc1ncsc1CCC(=O)N1CCc2nnc(CCNC(=O)c3ccc(C)cc3)n2CC1 ZINC000015069768 555869455 /nfs/dbraw/zinc/86/94/55/555869455.db2.gz AWOQIKJFHVVAMP-UHFFFAOYSA-N 0 0 452.584 2.341 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2c1 ZINC000022069553 555869613 /nfs/dbraw/zinc/86/96/13/555869613.db2.gz OGPYKKXGBRXIAZ-LBPRGKRZSA-N 0 0 489.583 2.049 50 0 JEAARN Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)Cn2cc(NC(=O)CSc3ccccc3)cn2)C1 ZINC000011964164 555871035 /nfs/dbraw/zinc/87/10/35/555871035.db2.gz BRXVKGIISGGGLQ-QGZVFWFLSA-N 0 0 466.567 2.469 50 0 JEAARN COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(OC)c1OC)CC2 ZINC000011971216 555873892 /nfs/dbraw/zinc/87/38/92/555873892.db2.gz PVPMIOOUGXVVNL-UHFFFAOYSA-N 0 0 493.516 2.325 50 0 JEAARN CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3C)ccc21 ZINC000022108440 555875310 /nfs/dbraw/zinc/87/53/10/555875310.db2.gz TZZBGZACWUEHRJ-UHFFFAOYSA-N 0 0 465.549 2.150 50 0 JEAARN COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1cccs1)CC2 ZINC000011975338 555875478 /nfs/dbraw/zinc/87/54/78/555875478.db2.gz DUEFHHVHMFCUFL-UHFFFAOYSA-N 0 0 453.520 2.411 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000015104369 555876774 /nfs/dbraw/zinc/87/67/74/555876774.db2.gz HEIMWKXEOXYFSZ-VZLUNSFSSA-N 0 0 450.605 2.071 50 0 JEAARN CCOC(=O)[C@H]1CCCN(C(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)C1 ZINC000012005453 555883726 /nfs/dbraw/zinc/88/37/26/555883726.db2.gz SAZWCKLYLGRPCG-ZDUSSCGKSA-N 0 0 456.948 2.458 50 0 JEAARN Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)no1 ZINC000022196371 555884087 /nfs/dbraw/zinc/88/40/87/555884087.db2.gz MJMCZKNBOMVECG-LBPRGKRZSA-N 0 0 485.478 2.137 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000012030789 555886588 /nfs/dbraw/zinc/88/65/88/555886588.db2.gz LQDUVZLSVJYCMN-GOSISDBHSA-N 0 0 451.522 2.076 50 0 JEAARN COc1ccccc1/C=C/CN1CCc2c(C(=O)N(C)Cc3nonc3C)c(OC)cc(=O)n2CC1 ZINC000012038848 555891543 /nfs/dbraw/zinc/89/15/43/555891543.db2.gz UBCNXVXTTLNRLN-VQHVLOKHSA-N 0 0 493.564 2.401 50 0 JEAARN CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)C1=NN(C)C(=O)CC1)CC2 ZINC000012042888 555895132 /nfs/dbraw/zinc/89/51/32/555895132.db2.gz HYBUCLFUUPLZHT-PKTZIBPZSA-N 0 0 475.549 2.050 50 0 JEAARN O=C(CCNC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000015316958 555896686 /nfs/dbraw/zinc/89/66/86/555896686.db2.gz TXBRSZUCYFNECO-UHFFFAOYSA-N 0 0 486.594 2.066 50 0 JEAARN COc1ccc([C@@]2(CC(=O)N3CCCN(C(C)=O)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000012052205 555896707 /nfs/dbraw/zinc/89/67/07/555896707.db2.gz FRBAYRCFCMYTOK-RUZDIDTESA-N 0 0 457.571 2.209 50 0 JEAARN COc1cccc(CC(=O)N2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1 ZINC000012054097 555897585 /nfs/dbraw/zinc/89/75/85/555897585.db2.gz LRVIBAUIUWFCPF-UHFFFAOYSA-N 0 0 481.574 2.484 50 0 JEAARN Cn1cc(S(=O)(=O)NC[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)c(=O)n(C)c1=O ZINC000015327707 555899070 /nfs/dbraw/zinc/89/90/70/555899070.db2.gz PELOFEYFFRWHRO-KRWDZBQOSA-N 0 0 472.954 2.329 50 0 JEAARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000015336389 555899425 /nfs/dbraw/zinc/89/94/25/555899425.db2.gz MEWPQJQBYJIRBK-SFTDATJTSA-N 0 0 460.552 2.133 50 0 JEAARN CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1ccc3c(c1)OCO3)CC2 ZINC000012079417 555902738 /nfs/dbraw/zinc/90/27/38/555902738.db2.gz DCLKQASOVDDYFK-HXUWFJFHSA-N 0 0 451.483 2.425 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1cccc(S(C)(=O)=O)c1 ZINC000015400514 555903826 /nfs/dbraw/zinc/90/38/26/555903826.db2.gz LYSPBDHPCQZBRK-UHFFFAOYSA-N 0 0 465.597 2.122 50 0 JEAARN O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1 ZINC000012080710 555903847 /nfs/dbraw/zinc/90/38/47/555903847.db2.gz CVFOFJPSGJESOU-HXUWFJFHSA-N 0 0 454.914 2.095 50 0 JEAARN CCOC(=O)C1=C(CSc2nnnn2-c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccco1 ZINC000015405057 555904240 /nfs/dbraw/zinc/90/42/40/555904240.db2.gz ZEQPDAQKYRRWHW-KRWDZBQOSA-N 0 0 456.484 2.227 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)C[C@@]3(c4ccccc4Cl)CC(=O)N(C)C3=O)CC2)cc1 ZINC000012097262 555904733 /nfs/dbraw/zinc/90/47/33/555904733.db2.gz ZXXUCXNOEKOKND-RUZDIDTESA-N 0 0 483.952 2.350 50 0 JEAARN Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3NCCO)cc(=O)oc2c1 ZINC000022269318 555908073 /nfs/dbraw/zinc/90/80/73/555908073.db2.gz UQFNJCXFVPMKSI-UHFFFAOYSA-N 0 0 460.508 2.113 50 0 JEAARN Cc1cc2oc(=O)cc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3NCCO)c2cc1C ZINC000022269728 555908580 /nfs/dbraw/zinc/90/85/80/555908580.db2.gz CWLIXMRZYYIQCJ-UHFFFAOYSA-N 0 0 474.535 2.421 50 0 JEAARN O=C(CNC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(F)c(F)c1F ZINC000015544102 555914125 /nfs/dbraw/zinc/91/41/25/555914125.db2.gz WDJGZRFRSYPWGA-UHFFFAOYSA-N 0 0 454.493 2.273 50 0 JEAARN O=C(C=Cc1ccccc1)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCCc1ccccc1 ZINC000012137510 555915040 /nfs/dbraw/zinc/91/50/40/555915040.db2.gz BARUNKXLPUGOQA-SGWGQVFISA-N 0 0 451.548 2.077 50 0 JEAARN COc1ccc(CN(C)C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1OC ZINC000015584111 555916832 /nfs/dbraw/zinc/91/68/32/555916832.db2.gz KBQOBARGXJWVBN-UHFFFAOYSA-N 0 0 455.511 2.228 50 0 JEAARN CCCCN(C(=O)c1nn(-c2ccccc2F)c(C)cc1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000015586402 555916901 /nfs/dbraw/zinc/91/69/01/555916901.db2.gz YJPRIHYGWVRRLA-UHFFFAOYSA-N 0 0 484.532 2.359 50 0 JEAARN CCC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccccc1 ZINC000022282804 555917294 /nfs/dbraw/zinc/91/72/94/555917294.db2.gz VFVIQCTZMGZIDZ-JOCHJYFZSA-N 0 0 472.611 2.335 50 0 JEAARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O ZINC000015613950 555919247 /nfs/dbraw/zinc/91/92/47/555919247.db2.gz WZNZHVCMKGMMQM-WIUDPPPLSA-N 0 0 454.449 2.295 50 0 JEAARN CNC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1 ZINC000015617152 555919762 /nfs/dbraw/zinc/91/97/62/555919762.db2.gz ZGJNUXZAVQACHS-HXUWFJFHSA-N 0 0 477.970 2.281 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(-n3cnnn3)cc1)n2C ZINC000015645505 555921976 /nfs/dbraw/zinc/92/19/76/555921976.db2.gz FXJKTPBUCUBGSU-UHFFFAOYSA-N 0 0 482.570 2.151 50 0 JEAARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCNC(=O)c1ccccc1Cl ZINC000015647335 555922026 /nfs/dbraw/zinc/92/20/26/555922026.db2.gz YTXIIPIJALYULA-UHFFFAOYSA-N 0 0 458.946 2.394 50 0 JEAARN COCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(SC)cc3)co2)CC1 ZINC000022325067 555922055 /nfs/dbraw/zinc/92/20/55/555922055.db2.gz XUROIXKIYHWVNX-UHFFFAOYSA-N 0 0 462.568 2.248 50 0 JEAARN CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000015658823 555922505 /nfs/dbraw/zinc/92/25/05/555922505.db2.gz KDODYGAZBWSNPJ-SFHVURJKSA-N 0 0 485.562 2.171 50 0 JEAARN COc1ccc([C@@]2(CC(=O)N3CCN(Cc4nccn4C)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000012151348 555923756 /nfs/dbraw/zinc/92/37/56/555923756.db2.gz UWEDUCLMVDOWSU-HHHXNRCGSA-N 0 0 495.624 2.206 50 0 JEAARN CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000022358025 555925117 /nfs/dbraw/zinc/92/51/17/555925117.db2.gz IGIWDFNFKNBSOT-UHFFFAOYSA-N 0 0 482.628 2.408 50 0 JEAARN O=C([C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccccc2F)CC1 ZINC000015672147 555929425 /nfs/dbraw/zinc/92/94/25/555929425.db2.gz OCCXRVWEXXHOGA-MRXNPFEDSA-N 0 0 458.563 2.369 50 0 JEAARN Cc1ccc(-n2c(-c3ccccc3)cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 ZINC000022409198 555929949 /nfs/dbraw/zinc/92/99/49/555929949.db2.gz LAGJGQNSVYISQX-UHFFFAOYSA-N 0 0 484.560 2.446 50 0 JEAARN COc1ccccc1C(=O)NCCC(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1 ZINC000022406992 555930020 /nfs/dbraw/zinc/93/00/20/555930020.db2.gz LESPLHHYWLDLIJ-HNNXBMFYSA-N 0 0 462.572 2.307 50 0 JEAARN COCCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(C(=O)Cc1ccc(OC)cc1)CC2 ZINC000012159665 555930346 /nfs/dbraw/zinc/93/03/46/555930346.db2.gz ASLHWWOMZONBOB-FQEVSTJZSA-N 0 0 457.575 2.154 50 0 JEAARN O=C(NC[C@@H]1CCCO1)c1cccnc1N1CCN(C(=O)NCCCc2ccccc2)CC1 ZINC000022636945 555940394 /nfs/dbraw/zinc/94/03/94/555940394.db2.gz BDPKKYIWHXNZLS-NRFANRHFSA-N 0 0 451.571 2.455 50 0 JEAARN COc1ccc(N2C[C@@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1OC ZINC000022664658 555941402 /nfs/dbraw/zinc/94/14/02/555941402.db2.gz GTLUXRIOTNPIKP-SFHVURJKSA-N 0 0 482.537 2.065 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCC[C@H]2CCCC[C@@H]21 ZINC000015678530 555943899 /nfs/dbraw/zinc/94/38/99/555943899.db2.gz GSKRPIIUCBLNPX-MJGOQNOKSA-N 0 0 493.651 2.327 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccccc1Cl 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COc1cc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]2C(=O)N2CCOCC2)cc(OC)c1OC ZINC000096211407 569738349 /nfs/dbraw/zinc/73/83/49/569738349.db2.gz AXDTTYSIMLCVOG-OALUTQOASA-N 0 0 498.532 2.156 50 0 JEAARN CCN1C2=C(C(=O)N([C@@H](C)C(=O)N3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035966471 569738532 /nfs/dbraw/zinc/73/85/32/569738532.db2.gz SHZGMTLZOZTFTH-UGSOOPFHSA-N 0 0 466.460 2.135 50 0 JEAARN CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCn3cnc4ccccc4c3=O)ccc2NC1=O ZINC000096221185 569738579 /nfs/dbraw/zinc/73/85/79/569738579.db2.gz TUYPHVQFPAAMLX-IBGZPJMESA-N 0 0 465.535 2.229 50 0 biogenic JEAARN CCOC(=O)C1CCN(C(=O)CN2CC3=C(C2=O)[C@H](c2ccc(C)cc2C)NC(=O)N3CC)CC1 ZINC000035967370 569738714 /nfs/dbraw/zinc/73/87/14/569738714.db2.gz USSUDKHCMRVUOF-QHCPKHFHSA-N 0 0 482.581 2.288 50 0 JEAARN CCN1CCN(C(=O)CCN2CC3=C(C2=O)[C@@H](c2ccccc2C(F)(F)F)NC(=O)N3C)CC1 ZINC000035967667 569738937 /nfs/dbraw/zinc/73/89/37/569738937.db2.gz BMFLLXXDOQFIEQ-HXUWFJFHSA-N 0 0 479.503 2.052 50 0 JEAARN COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3NC(=O)N(Cc4ccccc4OC)C3=O)c2c1 ZINC000096221516 569739122 /nfs/dbraw/zinc/73/91/22/569739122.db2.gz WTGFSUQXRDGBJB-FQEVSTJZSA-N 0 0 450.495 2.355 50 0 biogenic JEAARN C=CCN1C2=C(C(=O)N([C@@H](C)C(=O)N3CCOCC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035971521 569739421 /nfs/dbraw/zinc/73/94/21/569739421.db2.gz GPLKLZISTVODOA-IFXJQAMLSA-N 0 0 478.471 2.301 50 0 JEAARN CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCCn3nnc4ccccc4c3=O)ccc2NC1=O ZINC000096222149 569739519 /nfs/dbraw/zinc/73/95/19/569739519.db2.gz NGOYNQGGWBCEAM-IBGZPJMESA-N 0 0 480.550 2.014 50 0 biogenic JEAARN CN1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)CC(C)(C)C)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000035981904 569742741 /nfs/dbraw/zinc/74/27/41/569742741.db2.gz LILREXGZUCLBPC-NRFANRHFSA-N 0 0 488.604 2.196 50 0 JEAARN COc1ccc(C(=O)N2[C@H](C(=O)NCc3cccnc3)COC23CCN(C(=O)C(C)C)CC3)cc1 ZINC000035986362 569742824 /nfs/dbraw/zinc/74/28/24/569742824.db2.gz WBDZFSUQADXVMR-QFIPXVFZSA-N 0 0 480.565 2.222 50 0 JEAARN Cc1cccc(C(=O)N2[C@H](C(=O)NC[C@@H]3CCCO3)COC23CCN(C(=O)C(C)(C)C)CC3)c1 ZINC000035987121 569743385 /nfs/dbraw/zinc/74/33/85/569743385.db2.gz NMFJQHSGKPDAIM-SFTDATJTSA-N 0 0 471.598 2.496 50 0 JEAARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(OC)cc3)CC2)N1C(=O)c1ccc(C)cc1 ZINC000035987689 569743540 /nfs/dbraw/zinc/74/35/40/569743540.db2.gz SWMRAZMSKLQOOD-HSZRJFAPSA-N 0 0 495.576 2.240 50 0 JEAARN COc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)NC(=O)NC4CCCCC4)CC3)n2)cc1 ZINC000096941325 569744051 /nfs/dbraw/zinc/74/40/51/569744051.db2.gz JGJCSFZYYDINRY-KRWDZBQOSA-N 0 0 470.574 2.410 50 0 JEAARN C[C@@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)N1CCN(c2ccccc2)CC1 ZINC000097086687 569744122 /nfs/dbraw/zinc/74/41/22/569744122.db2.gz OEJSRTJRWKKEAT-SFHVURJKSA-N 0 0 461.657 2.434 50 0 JEAARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1OC ZINC000035991134 569744378 /nfs/dbraw/zinc/74/43/78/569744378.db2.gz UIXJIHVBAZKNCD-QFIPXVFZSA-N 0 0 489.569 2.492 50 0 JEAARN O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000097124400 569744404 /nfs/dbraw/zinc/74/44/04/569744404.db2.gz JINTYFWJHHXZDQ-NRFANRHFSA-N 0 0 467.476 2.355 50 0 JEAARN COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccs5)CC4)c3CO2)cc1 ZINC000097151922 569744703 /nfs/dbraw/zinc/74/47/03/569744703.db2.gz PFDGLXLZDXBYRE-SFHVURJKSA-N 0 0 453.524 2.218 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1cccc(F)c1 ZINC000035992274 569744841 /nfs/dbraw/zinc/74/48/41/569744841.db2.gz XNDQGTDFUCSYNQ-OAQYLSRUSA-N 0 0 475.565 2.465 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@H](c3ccc(F)cc3)NC(=O)N2CC)CC1 ZINC000035992900 569745152 /nfs/dbraw/zinc/74/51/52/569745152.db2.gz DBTMRQBZAFOJAO-NRFANRHFSA-N 0 0 475.565 2.466 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992917 569745213 /nfs/dbraw/zinc/74/52/13/569745213.db2.gz BVXFDWQYDCKMBR-UTKZUKDTSA-N 0 0 457.575 2.324 50 0 JEAARN Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)cc1 ZINC000097527152 569745364 /nfs/dbraw/zinc/74/53/64/569745364.db2.gz NAKHAAQWKXWRKS-HXUWFJFHSA-N 0 0 477.609 2.148 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)CC2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035993442 569745426 /nfs/dbraw/zinc/74/54/26/569745426.db2.gz XHUHPLNDXUGDBN-FQEVSTJZSA-N 0 0 460.962 2.408 50 0 JEAARN Cc1cc(C)n2nc(SCC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)nc2n1 ZINC000097642907 569745506 /nfs/dbraw/zinc/74/55/06/569745506.db2.gz RZDDYIYENOFQIZ-OQLLNIDSSA-N 0 0 469.552 2.081 50 0 JEAARN CCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(OC)cc2)c1C ZINC000036000940 569745788 /nfs/dbraw/zinc/74/57/88/569745788.db2.gz SQBNOYZJYCYHHW-UHFFFAOYSA-N 0 0 471.554 2.474 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2CC)CC1 ZINC000036001547 569745927 /nfs/dbraw/zinc/74/59/27/569745927.db2.gz XIFGNHWKRKAJNS-OAQYLSRUSA-N 0 0 457.575 2.327 50 0 JEAARN COc1ccc(CCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 ZINC000097943485 569746064 /nfs/dbraw/zinc/74/60/64/569746064.db2.gz SBZMFQIVQIUDLN-HSZRJFAPSA-N 0 0 475.549 2.475 50 0 JEAARN COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)c3CO2)cc1 ZINC000097943581 569746292 /nfs/dbraw/zinc/74/62/92/569746292.db2.gz DNWYQNGAOWXZJS-NRFANRHFSA-N 0 0 465.485 2.296 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 ZINC000097943637 569746345 /nfs/dbraw/zinc/74/63/45/569746345.db2.gz VSWISTCAGXPKGI-QFIPXVFZSA-N 0 0 461.522 2.465 50 0 JEAARN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccccn5)CC4)c3CO2)cc1 ZINC000097943762 569746575 /nfs/dbraw/zinc/74/65/75/569746575.db2.gz DPXOPIVMZZYFBK-JOCHJYFZSA-N 0 0 460.538 2.422 50 0 JEAARN Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccncc5)CC4)c3CO2)cc1 ZINC000097943765 569746593 /nfs/dbraw/zinc/74/65/93/569746593.db2.gz QPYXPGFSAMTGLJ-QFIPXVFZSA-N 0 0 460.538 2.422 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(C)c3)NC(=O)N2C)C[C@H]1C ZINC000036003303 569746620 /nfs/dbraw/zinc/74/66/20/569746620.db2.gz HNNNHQJGFWYOOG-UTKZUKDTSA-N 0 0 457.575 2.244 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000036003929 569746714 /nfs/dbraw/zinc/74/67/14/569746714.db2.gz MEUHYPVJFVVEOS-OAQYLSRUSA-N 0 0 487.601 2.334 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3F)NC(=O)N2C)CC1 ZINC000036003962 569746866 /nfs/dbraw/zinc/74/68/66/569746866.db2.gz KQYYTUWWCKTZHS-HXUWFJFHSA-N 0 0 461.538 2.076 50 0 JEAARN CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(=O)COC ZINC000036013094 569748384 /nfs/dbraw/zinc/74/83/84/569748384.db2.gz OTQAYNUYNYAHFF-UHFFFAOYSA-N 0 0 482.581 2.481 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC ZINC000036013791 569748732 /nfs/dbraw/zinc/74/87/32/569748732.db2.gz WFFFKVDHMLAGKD-NRFANRHFSA-N 0 0 488.585 2.017 50 0 JEAARN COc1ccc(OC)c(-c2cc(C(=O)N(CCC(=O)N3CCN(C)CC3)C[C@@H]3CCCO3)no2)c1 ZINC000036015325 569749084 /nfs/dbraw/zinc/74/90/84/569749084.db2.gz BOEMEEBXMFEPEZ-IBGZPJMESA-N 0 0 486.569 2.144 50 0 JEAARN COc1ccc(/C=C\C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000097999101 569749194 /nfs/dbraw/zinc/74/91/94/569749194.db2.gz XRNDXDBGPFZKQV-POHAHGRESA-N 0 0 485.562 2.260 50 0 JEAARN CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000097998915 569749233 /nfs/dbraw/zinc/74/92/33/569749233.db2.gz GWMAFZWKMKIDNT-GZTJUZNOSA-N 0 0 491.591 2.319 50 0 JEAARN CC[C@H](C)[C@@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CCC(C(=O)OC)CC1 ZINC000098176388 569750697 /nfs/dbraw/zinc/75/06/97/569750697.db2.gz LXVBMRYXANFEOU-OYHNWAKOSA-N 0 0 499.564 2.306 50 0 JEAARN COCCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)C(=O)NC(C)C ZINC000036031545 569752028 /nfs/dbraw/zinc/75/20/28/569752028.db2.gz BIVMXXRVXQKJOE-UHFFFAOYSA-N 0 0 482.603 2.078 50 0 JEAARN COCCn1c(CN(CCN(C)C)C(=O)C2CC2)cnc1S(=O)(=O)Cc1ccccc1Cl ZINC000036039950 569752835 /nfs/dbraw/zinc/75/28/35/569752835.db2.gz SZOPBMRXZQWSPX-UHFFFAOYSA-N 0 0 483.034 2.457 50 0 JEAARN COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC ZINC000036227636 569757530 /nfs/dbraw/zinc/75/75/30/569757530.db2.gz QCWQGWKNLNXVFO-UHFFFAOYSA-N 0 0 453.948 2.302 50 0 JEAARN CC(=O)N1CCN(C(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 ZINC000036250391 569758292 /nfs/dbraw/zinc/75/82/92/569758292.db2.gz ZYLGWUPZEQYVOG-QFIPXVFZSA-N 0 0 461.006 2.347 50 0 JEAARN COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 ZINC000036318058 569763495 /nfs/dbraw/zinc/76/34/95/569763495.db2.gz KDPMOJHQNMPVTM-IEBWSBKVSA-N 0 0 459.568 2.030 50 0 JEAARN CC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341778 569764918 /nfs/dbraw/zinc/76/49/18/569764918.db2.gz OHOITAXVYVGUCP-OAQYLSRUSA-N 0 0 452.486 2.396 50 0 JEAARN CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C 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O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccn1 ZINC000245256125 570060264 /nfs/dbraw/zinc/06/02/64/570060264.db2.gz NWRSMLRMDSRAAN-QAQDUYKDSA-N 0 0 479.002 2.252 50 0 JEAARN O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000245257402 570060629 /nfs/dbraw/zinc/06/06/29/570060629.db2.gz ZIRWGRRPJRFLFS-AQYVVDRMSA-N 0 0 463.582 2.083 50 0 JEAARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000245265720 570061049 /nfs/dbraw/zinc/06/10/49/570061049.db2.gz HHHWKULDPZBZNP-ZACQAIPSSA-N 0 0 468.572 2.238 50 0 JEAARN COCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(OC)cc1OC ZINC000245280913 570062140 /nfs/dbraw/zinc/06/21/40/570062140.db2.gz VVFWFLUYQOENMH-SFTDATJTSA-N 0 0 462.568 2.261 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](SCCOc2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245297205 570062738 /nfs/dbraw/zinc/06/27/38/570062738.db2.gz QAYVFEVYNMKKJT-LHGONGGSSA-N 0 0 498.550 2.190 50 0 biogenic JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccsc3)NC(=O)N2C)C[C@H]1C ZINC000245330428 570066706 /nfs/dbraw/zinc/06/67/06/570066706.db2.gz YLPUWRQHAAOERL-DNVCBOLYSA-N 0 0 463.604 2.387 50 0 JEAARN CN1OC[C@H](S(=O)(=O)NCCCN2CCCC2=O)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000245330617 570066979 /nfs/dbraw/zinc/06/69/79/570066979.db2.gz ZLDZDEPKTOYGGW-LADGPHEKSA-N 0 0 473.595 2.484 50 0 JEAARN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000247825844 570069661 /nfs/dbraw/zinc/06/96/61/570069661.db2.gz JFBSZQVUSUFLFE-BWOMAWGNSA-N 0 0 464.584 2.431 50 0 JEAARN O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000248005814 570072423 /nfs/dbraw/zinc/07/24/23/570072423.db2.gz SXLZIZRXZLWQEQ-BHORNBKASA-N 0 0 481.936 2.188 50 0 JEAARN COC(=O)c1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(OC)c(OC)c3)N3N=CC=C[C@@H]23)C1O ZINC000252346797 570079949 /nfs/dbraw/zinc/07/99/49/570079949.db2.gz DFOCVBLERFIDIK-AGOPTVSRSA-N 0 0 489.484 2.087 50 0 JEAARN COc1ccc(N2C(=O)N[C@H](CCC(=O)N3CCN(c4ccccc4OC)CC3)C2=O)cc1 ZINC000252483944 570081733 /nfs/dbraw/zinc/08/17/33/570081733.db2.gz FLFPMCXKIXENER-LJQANCHMSA-N 0 0 452.511 2.462 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000252515844 570082822 /nfs/dbraw/zinc/08/28/22/570082822.db2.gz OALRXEPHYVSNSI-NRFANRHFSA-N 0 0 480.542 2.434 50 0 JEAARN O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21 ZINC000252552501 570083474 /nfs/dbraw/zinc/08/34/74/570083474.db2.gz UUGOINFXSPWNAS-OAHLLOKOSA-N 0 0 469.885 2.052 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1 ZINC000252666827 570091042 /nfs/dbraw/zinc/09/10/42/570091042.db2.gz CKZKXZWXCFPGGU-OAQYLSRUSA-N 0 0 450.516 2.425 50 0 JEAARN CCOC(=O)C1=C(N)n2c(=O)c(=Cc3ccccc3)sc2=C(C(=O)OC(C)C)[C@H]1c1ccccc1 ZINC000252669592 570091716 /nfs/dbraw/zinc/09/17/16/570091716.db2.gz HZZZTNSAKLMXEQ-FQEVSTJZSA-N 0 0 490.581 2.329 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252669662 570091761 /nfs/dbraw/zinc/09/17/61/570091761.db2.gz IHRKQIQWLGOLBH-NRFANRHFSA-N 0 0 466.563 2.332 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccs1 ZINC000252675546 570093340 /nfs/dbraw/zinc/09/33/40/570093340.db2.gz UIFDIWGOEHSQCX-IBGZPJMESA-N 0 0 454.529 2.395 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000252676383 570093710 /nfs/dbraw/zinc/09/37/10/570093710.db2.gz WXQBTKZTSCCPND-LJQANCHMSA-N 0 0 456.955 2.494 50 0 JEAARN O=C(NCc1ccncc1)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000253370679 570095258 /nfs/dbraw/zinc/09/52/58/570095258.db2.gz UTCUZZKRJGMZQO-RLLQIKCJSA-N 0 0 457.552 2.491 50 0 JEAARN COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000253395454 570095878 /nfs/dbraw/zinc/09/58/78/570095878.db2.gz AKYXQALDYQSJGE-MMOPVJDHSA-N 0 0 491.544 2.142 50 0 biogenic JEAARN 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O=C(NCc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000263639716 570173887 /nfs/dbraw/zinc/17/38/87/570173887.db2.gz FXWVDGDGOSYXJF-UHFFFAOYSA-N 0 0 454.780 2.431 50 0 JEAARN CCOC(=O)N1CCN(S(=O)(=O)c2cnn(-c3ncc(C(F)(F)F)cc3Cl)c2)CC1 ZINC000263639734 570173916 /nfs/dbraw/zinc/17/39/16/570173916.db2.gz GOXYLSUCPHLDES-UHFFFAOYSA-N 0 0 467.857 2.402 50 0 JEAARN COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCCN3CCOCC3)c21 ZINC000299760820 570174646 /nfs/dbraw/zinc/17/46/46/570174646.db2.gz PDRVXXJICZLIOR-UHFFFAOYSA-N 0 0 457.575 2.264 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2ccccc2C)C1=O ZINC000299764655 570175061 /nfs/dbraw/zinc/17/50/61/570175061.db2.gz BNYNVMBLINIJOF-SANMLTNESA-N 0 0 465.550 2.493 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2C)C1=O ZINC000299766740 570175384 /nfs/dbraw/zinc/17/53/84/570175384.db2.gz RQCGPNLRDHAHCG-MHZLTWQESA-N 0 0 463.578 2.373 50 0 JEAARN O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCC[C@H](CO)C1 ZINC000299774526 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0 458.555 2.283 50 0 biogenic JEAARN COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl ZINC000020761656 195217931 /nfs/dbraw/zinc/21/79/31/195217931.db2.gz WTFOLVODMRTGHY-UHFFFAOYSA-N 0 0 493.767 2.404 50 0 JEAARN CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000020761885 195218189 /nfs/dbraw/zinc/21/81/89/195218189.db2.gz HOFCISZYMDLCRZ-UHFFFAOYSA-N 0 0 453.904 2.329 50 0 JEAARN COCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2F)C1=O ZINC000020785274 195225486 /nfs/dbraw/zinc/22/54/86/195225486.db2.gz BKKRENWNYVOTPG-AREMUKBSSA-N 0 0 467.541 2.203 50 0 JEAARN CCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)cc(Br)c1OS(C)(=O)=O ZINC000020895613 195239654 /nfs/dbraw/zinc/23/96/54/195239654.db2.gz WMWAIBVKPDVTML-CQSZACIVSA-N 0 0 480.362 2.187 50 0 JEAARN CCOc1ccccc1CN1CCc2c(C(=O)N3CCCC[C@@H]3C(=O)OC)c(OC)cc(=O)n2CC1 ZINC000020913804 195246210 /nfs/dbraw/zinc/24/62/10/195246210.db2.gz JOZQSKSRYDMQAU-OAQYLSRUSA-N 0 0 497.592 2.482 50 0 JEAARN COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCN1CCOCC1 ZINC000020919963 195247472 /nfs/dbraw/zinc/24/74/72/195247472.db2.gz TUSZQMPDMBRKAF-UHFFFAOYSA-N 0 0 455.964 2.344 50 0 JEAARN COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1 ZINC000020857963 195232290 /nfs/dbraw/zinc/23/22/90/195232290.db2.gz BKZIHNULKFTHAU-AWEZNQCLSA-N 0 0 475.523 2.188 50 0 JEAARN Cc1nn(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n21 ZINC000020866343 195234454 /nfs/dbraw/zinc/23/44/54/195234454.db2.gz NYSYVIVATLCTQL-UHFFFAOYSA-N 0 0 477.521 2.404 50 0 JEAARN Cc1cc(S(=O)(=O)N2CCC(Oc3nnc(-c4cccs4)o3)CC2)ccc1-n1cnnn1 ZINC000020890598 195236957 /nfs/dbraw/zinc/23/69/57/195236957.db2.gz DXQQVNRFDDDSNV-UHFFFAOYSA-N 0 0 473.540 2.314 50 0 JEAARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1C ZINC000020980895 195258841 /nfs/dbraw/zinc/25/88/41/195258841.db2.gz LQMBNUQCNDHYAU-KKLQWCBXSA-N 0 0 486.590 2.338 50 0 JEAARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1C ZINC000020980902 195258880 /nfs/dbraw/zinc/25/88/80/195258880.db2.gz LQMBNUQCNDHYAU-JXHRLWIKSA-N 0 0 486.590 2.338 50 0 JEAARN Cc1ccc(C)c(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 ZINC000020923283 195248689 /nfs/dbraw/zinc/24/86/89/195248689.db2.gz FLIIYDUSHCRASL-UHFFFAOYSA-N 0 0 475.592 2.402 50 0 JEAARN COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1 ZINC000020923525 195248942 /nfs/dbraw/zinc/24/89/42/195248942.db2.gz CUXHCJGVZXTMJL-GOSISDBHSA-N 0 0 455.536 2.254 50 0 JEAARN CCOc1ccc(CNS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCOCC2)cc1OC ZINC000020989887 195261904 /nfs/dbraw/zinc/26/19/04/195261904.db2.gz JYIKGKVCXQPIMF-UHFFFAOYSA-N 0 0 465.572 2.000 50 0 JEAARN CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1OC ZINC000020994377 195263076 /nfs/dbraw/zinc/26/30/76/195263076.db2.gz CTDMAIZEMLMFOC-INIZCTEOSA-N 0 0 489.550 2.246 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1OC ZINC000020994151 195263195 /nfs/dbraw/zinc/26/31/95/195263195.db2.gz QNWIZGRXWGXUAM-CYBMUJFWSA-N 0 0 461.496 2.178 50 0 JEAARN CCOc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)sc2c1 ZINC000020994408 195263437 /nfs/dbraw/zinc/26/34/37/195263437.db2.gz IYLMQNGXKXNYNM-UHFFFAOYSA-N 0 0 462.509 2.389 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c1 ZINC000021010898 195266615 /nfs/dbraw/zinc/26/66/15/195266615.db2.gz MQKBEOXSDVZELX-UHFFFAOYSA-N 0 0 495.565 2.047 50 0 JEAARN Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)N1CCN(c3ccccn3)CC1)c(=O)n2C ZINC000021040518 195270737 /nfs/dbraw/zinc/27/07/37/195270737.db2.gz AUIJXFOQWDSYMN-UHFFFAOYSA-N 0 0 457.538 2.104 50 0 JEAARN O=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000021026467 195269048 /nfs/dbraw/zinc/26/90/48/195269048.db2.gz TWKBFFAWUCKNPS-INIZCTEOSA-N 0 0 458.563 2.369 50 0 JEAARN Cc1nn(CCC(=O)N2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000021029390 195269435 /nfs/dbraw/zinc/26/94/35/195269435.db2.gz SURDOQDEGWKJCS-UHFFFAOYSA-N 0 0 459.616 2.413 50 0 JEAARN Cc1nn(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021029065 195269468 /nfs/dbraw/zinc/26/94/68/195269468.db2.gz NBPKBBDIGIOTRS-UHFFFAOYSA-N 0 0 463.579 2.162 50 0 JEAARN CCOC(=O)c1nc2onc(C)c2c(N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)n1 ZINC000021053408 195273248 /nfs/dbraw/zinc/27/32/48/195273248.db2.gz QSVFTTIADLFNKJ-UHFFFAOYSA-N 0 0 471.514 2.451 50 0 JEAARN C[C@@H](NC(=O)C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)C(=O)N1CCCCC1 ZINC000021110049 195277455 /nfs/dbraw/zinc/27/74/55/195277455.db2.gz NDGBKOJBYQCCHD-ASPBEGMCSA-N 0 0 467.595 2.429 50 0 JEAARN O=C(C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1)N1CCN(c2ccccc2)CC1 ZINC000021113521 195277676 /nfs/dbraw/zinc/27/76/76/195277676.db2.gz AQUOVKKPVVIPLU-UHFFFAOYSA-N 0 0 480.590 2.278 50 0 JEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000021116613 195279043 /nfs/dbraw/zinc/27/90/43/195279043.db2.gz CTJJYNRAGUVJHJ-UHFFFAOYSA-N 0 0 497.017 2.099 50 0 JEAARN O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCO2 ZINC000021182466 195291018 /nfs/dbraw/zinc/29/10/18/195291018.db2.gz AVPWVEPNVWEHDI-UHFFFAOYSA-N 0 0 489.502 2.013 50 0 JEAARN O=C(c1noc2ccc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc21)N1CCCC1 ZINC000021364212 195299870 /nfs/dbraw/zinc/29/98/70/195299870.db2.gz UQHULDDFDZZWAK-UHFFFAOYSA-N 0 0 498.561 2.299 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCn1c2ccccc2n(C)c1=O ZINC000021479339 195302913 /nfs/dbraw/zinc/30/29/13/195302913.db2.gz HIYDTVZHVRSNEK-UHFFFAOYSA-N 0 0 456.568 2.350 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(Cc2ccccc2Cl)[C@@](C)(C(=O)NCc2ccccc2OC)C1 ZINC000021528869 195307396 /nfs/dbraw/zinc/30/73/96/195307396.db2.gz QJQDQMNCUGVRJI-HSZRJFAPSA-N 0 0 494.013 2.418 50 0 JEAARN Cc1cc(Cl)ccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021528940 195307574 /nfs/dbraw/zinc/30/75/74/195307574.db2.gz FZGLSZLJCPBKPW-NRFANRHFSA-N 0 0 467.950 2.471 50 0 JEAARN Cc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(F)cc2)cc1Cl ZINC000021528986 195307635 /nfs/dbraw/zinc/30/76/35/195307635.db2.gz WNZYYOHSFIANNU-OAQYLSRUSA-N 0 0 467.950 2.471 50 0 JEAARN Cc1ccc(CNC(=O)[C@@]2(C)CN(S(C)(=O)=O)CC(=O)N2CCCc2ccccc2)cc1 ZINC000021529092 195307864 /nfs/dbraw/zinc/30/78/64/195307864.db2.gz NPHSGQNOJNDTDE-XMMPIXPASA-N 0 0 457.596 2.107 50 0 JEAARN CCOc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000021529162 195307897 /nfs/dbraw/zinc/30/78/97/195307897.db2.gz CXIPPTHJTXDGPT-XMMPIXPASA-N 0 0 473.595 2.073 50 0 JEAARN Cc1ccc(CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2CCCc2ccccc2)cc1 ZINC000021529094 195307927 /nfs/dbraw/zinc/30/79/27/195307927.db2.gz NPHSGQNOJNDTDE-DEOSSOPVSA-N 0 0 457.596 2.107 50 0 JEAARN COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530559 195308802 /nfs/dbraw/zinc/30/88/02/195308802.db2.gz GTYCUNNJOWRSKJ-OAQYLSRUSA-N 0 0 453.539 2.239 50 0 JEAARN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)CCC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000021534033 195310560 /nfs/dbraw/zinc/31/05/60/195310560.db2.gz NCJDFCMBQAGFKC-UHFFFAOYSA-N 0 0 487.534 2.400 50 0 JEAARN Cc1cc(=O)n2nc(-c3cccs3)nc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000021802990 195323431 /nfs/dbraw/zinc/32/34/31/195323431.db2.gz FZUBRLPQGAUIAH-UHFFFAOYSA-N 0 0 452.515 2.416 50 0 JEAARN Cc1csc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)n1 ZINC000021886858 195324771 /nfs/dbraw/zinc/32/47/71/195324771.db2.gz PSTKFCKLWZNMIB-CQSZACIVSA-N 0 0 451.574 2.055 50 0 JEAARN CC1=C(C(=O)Nc2ccc(Br)cc2F)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887490 195325163 /nfs/dbraw/zinc/32/51/63/195325163.db2.gz ZWSQYMOAXRARMK-UHFFFAOYSA-N 0 0 461.309 2.194 50 0 biogenic JEAARN Cc1ccc(-n2nc(N3CCN(S(=O)(=O)c4cccc5nsnc54)CC3)ccc2=O)cc1C ZINC000021887297 195325290 /nfs/dbraw/zinc/32/52/90/195325290.db2.gz GUASKQYBZKIULK-UHFFFAOYSA-N 0 0 482.591 2.365 50 0 JEAARN O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)N1CCN(c2ccccc2)CC1 ZINC000021887851 195325490 /nfs/dbraw/zinc/32/54/90/195325490.db2.gz JHNCLFWIJYIHBF-QHCPKHFHSA-N 0 0 482.606 2.463 50 0 JEAARN Cn1cc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2F)cc1C(N)=O ZINC000058342752 195378274 /nfs/dbraw/zinc/37/82/74/195378274.db2.gz LFAIXIAPGPGCDI-LJQANCHMSA-N 0 0 456.499 2.412 50 0 JEAARN CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CC)c2=O)CC1 ZINC000021921506 195333617 /nfs/dbraw/zinc/33/36/17/195333617.db2.gz UFSPHMPOHBQIQP-GTPINHCMSA-N 0 0 462.616 2.472 50 0 JEAARN CCOc1ccc(CNC(=O)C[C@H]2Sc3ccc(S(=O)(=O)N(C)C)cc3N(C)C2=O)cc1 ZINC000021924733 195334186 /nfs/dbraw/zinc/33/41/86/195334186.db2.gz HDYUKANLGNFSCZ-HXUWFJFHSA-N 0 0 477.608 2.479 50 0 JEAARN CCOc1ccc(CNC(=O)C[C@@H]2Sc3ccc(S(=O)(=O)N(C)C)cc3N(C)C2=O)cc1 ZINC000021924727 195334199 /nfs/dbraw/zinc/33/41/99/195334199.db2.gz HDYUKANLGNFSCZ-FQEVSTJZSA-N 0 0 477.608 2.479 50 0 JEAARN O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc21)N[C@H]1CCCc2ccccc21 ZINC000021928274 195334877 /nfs/dbraw/zinc/33/48/77/195334877.db2.gz ODFAEDWLQGANGR-QFIPXVFZSA-N 0 0 483.590 2.181 50 0 JEAARN CCNc1nc(C(N)=O)c(NC(=O)c2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)s1 ZINC000021943454 195339746 /nfs/dbraw/zinc/33/97/46/195339746.db2.gz MMICTICPWIVYGL-UHFFFAOYSA-N 0 0 485.547 2.271 50 0 JEAARN O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000057486557 195344547 /nfs/dbraw/zinc/34/45/47/195344547.db2.gz HLPLJUIWWAZMRQ-UHFFFAOYSA-N 0 0 450.449 2.209 50 0 JEAARN CCOC(=O)[C@H]1CCCN(C(=O)Cn2c3ccsc3c(=O)n(-c3ccccc3F)c2=O)C1 ZINC000057490407 195346922 /nfs/dbraw/zinc/34/69/22/195346922.db2.gz ASSVJXVMADPVNL-AWEZNQCLSA-N 0 0 459.499 2.155 50 0 JEAARN CCOC(=O)C1CCN(C(=O)Cn2c3ccsc3c(=O)n(-c3ccc(F)cc3C)c2=O)CC1 ZINC000057493581 195347950 /nfs/dbraw/zinc/34/79/50/195347950.db2.gz CDKIGTUUBPPCFB-UHFFFAOYSA-N 0 0 473.526 2.463 50 0 JEAARN CC(=O)Nc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1 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COc1ccc(CN2C(=O)N[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C2=O)cc1 ZINC000002211329 554095329 /nfs/dbraw/zinc/09/53/29/554095329.db2.gz XWVYTDWVBPYILL-FQEVSTJZSA-N 0 0 467.400 2.453 50 0 JEAARN Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000002212888 554096320 /nfs/dbraw/zinc/09/63/20/554096320.db2.gz NCQONBCWJWMYKO-DOGKRZLPSA-N 0 0 467.909 2.434 50 0 JEAARN Cn1c2nc(CN3CCN(c4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000002217592 554098870 /nfs/dbraw/zinc/09/88/70/554098870.db2.gz ANDRQGTZMPZHEA-UHFFFAOYSA-N 0 0 478.984 2.458 50 0 JEAARN O=C([O-])CC[C@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000002229861 554104807 /nfs/dbraw/zinc/10/48/07/554104807.db2.gz YGSTTZBJTMHIQK-VGHKVXAASA-N 0 0 471.872 2.265 50 0 JEAARN COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(I)cc2)CN=3)cc1 ZINC000002259629 554120985 /nfs/dbraw/zinc/12/09/85/554120985.db2.gz XOMITDJOXAVRSZ-YVLHZVERSA-N 0 0 477.327 2.407 50 0 JEAARN COc1ccc(Cc2nn3c(=O)/c(=C/c4c(F)cccc4Cl)sc3nc2=O)cc1OC ZINC000002261329 554122025 /nfs/dbraw/zinc/12/20/25/554122025.db2.gz MZPJWNUDDOSRFX-ZDLGFXPLSA-N 0 0 459.886 2.459 50 0 JEAARN COc1ccc(OC)c(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)c1 ZINC000002330097 554151158 /nfs/dbraw/zinc/15/11/58/554151158.db2.gz BKYBNMWFWGIVHD-WQRHYEAKSA-N 0 0 455.492 2.409 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 ZINC000002358183 554164609 /nfs/dbraw/zinc/16/46/09/554164609.db2.gz LYMJUPNMONJFBF-UHFFFAOYSA-N 0 0 467.536 2.103 50 0 JEAARN COc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC ZINC000002378259 554174797 /nfs/dbraw/zinc/17/47/97/554174797.db2.gz YPNGXLBJBIWQQY-NVMNQCDNSA-N 0 0 455.492 2.409 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1 ZINC000002383519 554176499 /nfs/dbraw/zinc/17/64/99/554176499.db2.gz MQUAXSACAMXRLE-UHFFFAOYSA-N 0 0 470.536 2.360 50 0 JEAARN O=C(CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc2c(c1)OCCO2 ZINC000002493567 554227679 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485.595 2.367 50 0 JEAARN CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC ZINC000002665241 554278336 /nfs/dbraw/zinc/27/83/36/554278336.db2.gz XXUDGJGAECCUEN-UHFFFAOYSA-N 0 0 486.543 2.096 50 0 JEAARN O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccn2)CC1 ZINC000002689047 554284819 /nfs/dbraw/zinc/28/48/19/554284819.db2.gz APGYWENGIMQFNZ-MSOLQXFVSA-N 0 0 492.026 2.378 50 0 JEAARN O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1 ZINC000002689045 554284931 /nfs/dbraw/zinc/28/49/31/554284931.db2.gz APGYWENGIMQFNZ-QZTJIDSGSA-N 0 0 492.026 2.378 50 0 JEAARN Cn1c2ccc(Br)cc2c2nnc(SCC(=O)NC3=NC(=O)CS3)nc21 ZINC000002751142 554326403 /nfs/dbraw/zinc/32/64/03/554326403.db2.gz DLTMBMIOYMFKAJ-UHFFFAOYSA-N 0 0 451.331 2.117 50 0 JEAARN CCCc1cc2c(nc(C)n(NC(=O)c3c(I)cnn3C)c2=O)s1 ZINC000002778239 554340705 /nfs/dbraw/zinc/34/07/05/554340705.db2.gz IKKYKIUCSPFVNL-UHFFFAOYSA-N 0 0 457.297 2.441 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)C2)cn1 ZINC000002802266 554353706 /nfs/dbraw/zinc/35/37/06/554353706.db2.gz SHZVQJCEMHTGNM-MRXNPFEDSA-N 0 0 462.963 2.358 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)C2)cn1 ZINC000002802679 554354025 /nfs/dbraw/zinc/35/40/25/554354025.db2.gz CGCGYVNAYVRWIF-CQSZACIVSA-N 0 0 480.953 2.497 50 0 JEAARN CCn1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)c3ccccc3n2)cn1 ZINC000002804938 554355516 /nfs/dbraw/zinc/35/55/16/554355516.db2.gz HJAOLCXCBAPMBD-UHFFFAOYSA-N 0 0 493.593 2.307 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccn(Cc4ccc(F)cc4Cl)n3)C2)cn1 ZINC000002806660 554357076 /nfs/dbraw/zinc/35/70/76/554357076.db2.gz XSSOABIIUBJEFV-HNNXBMFYSA-N 0 0 480.953 2.497 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nn(Cc4cccc(F)c4)cc3Cl)C2)cn1 ZINC000002808120 554358236 /nfs/dbraw/zinc/35/82/36/554358236.db2.gz OPLSQVMNSRKOGJ-OAHLLOKOSA-N 0 0 480.953 2.497 50 0 JEAARN CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(I)cc1 ZINC000002814722 554362217 /nfs/dbraw/zinc/36/22/17/554362217.db2.gz TUGKIXFJMVSGNO-UHFFFAOYSA-N 0 0 458.321 2.416 50 0 JEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1 ZINC000002856011 554382931 /nfs/dbraw/zinc/38/29/31/554382931.db2.gz RDVZFKDZYKULRS-CYBMUJFWSA-N 0 0 464.496 2.062 50 0 JEAARN Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1 ZINC000003283616 554442672 /nfs/dbraw/zinc/44/26/72/554442672.db2.gz HHYQTYIUMYVQDO-SZVBFZGTSA-N 0 0 452.573 2.114 50 0 JEAARN CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc5nonc54)C3)CC2)cc1 ZINC000004794309 554480695 /nfs/dbraw/zinc/48/06/95/554480695.db2.gz FEGALRUXGQYZEK-LJQANCHMSA-N 0 0 497.577 2.175 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCN1C(=O)c3ccccc3C1=O)n2C ZINC000006134729 554506498 /nfs/dbraw/zinc/50/64/98/554506498.db2.gz GHZWUSHTYKCPFD-UHFFFAOYSA-N 0 0 498.561 2.333 50 0 JEAARN COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000006498994 554546918 /nfs/dbraw/zinc/54/69/18/554546918.db2.gz OLXBWOXNBYMTNO-SFHVURJKSA-N 0 0 473.595 2.225 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000006545339 554549428 /nfs/dbraw/zinc/54/94/28/554549428.db2.gz ULSQRRHCMBDWQT-JCAJYURWSA-N 0 0 465.531 2.211 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000008425897 554580662 /nfs/dbraw/zinc/58/06/62/554580662.db2.gz FRBIHCBOMYBTCW-SRKIZSPNSA-N 0 0 466.490 2.473 50 0 JEAARN O=C(NCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000008440389 554591206 /nfs/dbraw/zinc/59/12/06/554591206.db2.gz FICJUOZQQSTECC-QHCPKHFHSA-N 0 0 499.614 2.067 50 0 JEAARN Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 ZINC000008449258 554596018 /nfs/dbraw/zinc/59/60/18/554596018.db2.gz ZCBYORWQXCIMNI-UHFFFAOYSA-N 0 0 458.536 2.326 50 0 JEAARN COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 ZINC000008583215 554601042 /nfs/dbraw/zinc/60/10/42/554601042.db2.gz 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O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000008754543 554656177 /nfs/dbraw/zinc/65/61/77/554656177.db2.gz VNQFFXVEEBRVPF-UHFFFAOYSA-N 0 0 481.456 2.313 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@H](C)C3)c2C)c1 ZINC000008755321 554657280 /nfs/dbraw/zinc/65/72/80/554657280.db2.gz AHYINBBRKDPQOY-ZDUSSCGKSA-N 0 0 457.574 2.175 50 0 JEAARN Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N(C)[C@H]4CCS(=O)(=O)C4)CC3)c2c1C ZINC000008772550 554672336 /nfs/dbraw/zinc/67/23/36/554672336.db2.gz JNZZCNHSBPATDC-YOEHRIQHSA-N 0 0 494.639 2.102 50 0 JEAARN COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CC1 ZINC000008777990 554674968 /nfs/dbraw/zinc/67/49/68/554674968.db2.gz LYFGHVFWAZRGSB-UHFFFAOYSA-N 0 0 462.568 2.378 50 0 JEAARN COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008780165 554677545 /nfs/dbraw/zinc/67/75/45/554677545.db2.gz YXUALURWMUPIRK-OAHLLOKOSA-N 0 0 476.555 2.114 50 0 JEAARN O=C([O-])CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000008789868 554682785 /nfs/dbraw/zinc/68/27/85/554682785.db2.gz WAOXBBSUUZMITJ-NZQNYPKQSA-N 0 0 453.882 2.125 50 0 biogenic JEAARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790209 554683288 /nfs/dbraw/zinc/68/32/88/554683288.db2.gz PFCVEHICCXMSED-UJAPCULTSA-N 0 0 481.936 2.476 50 0 biogenic JEAARN O=C([O-])CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000008790771 554684070 /nfs/dbraw/zinc/68/40/70/554684070.db2.gz PNCPJPIDFFSVIQ-GHCZAOPSSA-N 0 0 467.909 2.168 50 0 biogenic JEAARN O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000008816467 554698476 /nfs/dbraw/zinc/69/84/76/554698476.db2.gz KTVILXFDTPIDQD-DNVCBOLYSA-N 0 0 461.515 2.275 50 0 JEAARN Cn1cc(C(=O)NC[C@H]2COc3ccccc3O2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000008828485 554718842 /nfs/dbraw/zinc/71/88/42/554718842.db2.gz GFYSGXUAJZKOIB-KRWDZBQOSA-N 0 0 497.573 2.283 50 0 JEAARN COc1cc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)cc(OC)c1OC ZINC000008830997 554720758 /nfs/dbraw/zinc/72/07/58/554720758.db2.gz WWHLFSFYFWNDCA-KRWDZBQOSA-N 0 0 462.524 2.110 50 0 JEAARN CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C1=O ZINC000008849075 554746647 /nfs/dbraw/zinc/74/66/47/554746647.db2.gz SJQHIDDLWAVWJZ-OAQYLSRUSA-N 0 0 454.512 2.430 50 0 JEAARN CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1 ZINC000008849561 554746913 /nfs/dbraw/zinc/74/69/13/554746913.db2.gz YIVHDOMCQXLXHT-UHFFFAOYSA-N 0 0 486.326 2.357 50 0 JEAARN CCN(C(=O)CSc1ncnc2sccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008861848 554759349 /nfs/dbraw/zinc/75/93/49/554759349.db2.gz GYCPLYJFFNKCFA-UHFFFAOYSA-N 0 0 468.564 2.317 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000008862170 554759725 /nfs/dbraw/zinc/75/97/25/554759725.db2.gz LFAYKAQNRAUHID-AUSIDOKSSA-N 0 0 455.536 2.064 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008868501 554762124 /nfs/dbraw/zinc/76/21/24/554762124.db2.gz ZBUWNXAKKFSIIE-OAHLLOKOSA-N 0 0 489.978 2.282 50 0 JEAARN O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCCN1C(=O)c2ccccc2S1(=O)=O ZINC000008889120 554779902 /nfs/dbraw/zinc/77/99/02/554779902.db2.gz STKVYGXGUYHRAQ-UHFFFAOYSA-N 0 0 487.559 2.184 50 0 JEAARN CCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000008912357 554802408 /nfs/dbraw/zinc/80/24/08/554802408.db2.gz YPFSAMLWHLOEKP-UHFFFAOYSA-N 0 0 450.007 2.175 50 0 JEAARN CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C(N)=O)CC2)s1 ZINC000008912503 554802926 /nfs/dbraw/zinc/80/29/26/554802926.db2.gz NDBXIDADVSQSJG-UHFFFAOYSA-N 0 0 471.626 2.170 50 0 JEAARN C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000008918126 554814144 /nfs/dbraw/zinc/81/41/44/554814144.db2.gz HINFUJPNDZKJGP-FXFTYNISSA-N 0 0 468.550 2.319 50 0 biogenic JEAARN NC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4F)c3c2=O)CC1 ZINC000008933422 554827516 /nfs/dbraw/zinc/82/75/16/554827516.db2.gz WRKBHXKZBRCBGC-UHFFFAOYSA-N 0 0 461.497 2.263 50 0 JEAARN CNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2O1 ZINC000008943736 554832812 /nfs/dbraw/zinc/83/28/12/554832812.db2.gz CJIMYSRYLLHQSX-IBGZPJMESA-N 0 0 462.483 2.218 50 0 JEAARN CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000008965993 554841478 /nfs/dbraw/zinc/84/14/78/554841478.db2.gz CELDJHNRWQLYEC-UHFFFAOYSA-N 0 0 472.611 2.378 50 0 JEAARN CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1Cl ZINC000008981315 554847037 /nfs/dbraw/zinc/84/70/37/554847037.db2.gz CBRGCEWTXVVELJ-LLVKDONJSA-N 0 0 453.904 2.391 50 0 JEAARN O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000008988606 554851164 /nfs/dbraw/zinc/85/11/64/554851164.db2.gz VPMWLPAFVHEVFK-UHFFFAOYSA-N 0 0 485.562 2.121 50 0 JEAARN C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1cccnc1 ZINC000008990204 554852002 /nfs/dbraw/zinc/85/20/02/554852002.db2.gz SCEQACNZUBJXDW-MUYFXNHWSA-N 0 0 476.574 2.127 50 0 JEAARN CCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3 ZINC000009003911 554859698 /nfs/dbraw/zinc/85/96/98/554859698.db2.gz JXCNEIXLRMOWFA-ZDUSSCGKSA-N 0 0 469.654 2.484 50 0 JEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009034025 554868278 /nfs/dbraw/zinc/86/82/78/554868278.db2.gz CDQBUKSGKHNFNH-FPTDNZKUSA-N 0 0 454.435 2.274 50 0 biogenic JEAARN COC(=O)c1nn(-c2ccc(OC)cc2)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000009046473 554870501 /nfs/dbraw/zinc/87/05/01/554870501.db2.gz VBQBDXBPQRJXRL-DOTOQJQBSA-N 0 0 458.268 2.365 50 0 JEAARN CCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c(=O)n(C)c1=O ZINC000009051742 554872391 /nfs/dbraw/zinc/87/23/91/554872391.db2.gz FBKMDCKJAJKUJP-UHFFFAOYSA-N 0 0 455.492 2.200 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)N(C)C3CCCCC3)C2)cc1 ZINC000009054029 554873396 /nfs/dbraw/zinc/87/33/96/554873396.db2.gz WVEVERZJVLZFQT-KRWDZBQOSA-N 0 0 451.589 2.003 50 0 JEAARN CCN(C(=O)CSc1nnc(-c2ccco2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009056517 554874991 /nfs/dbraw/zinc/87/49/91/554874991.db2.gz UXCPAEZOKANRKO-UHFFFAOYSA-N 0 0 495.565 2.184 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000009057920 554877175 /nfs/dbraw/zinc/87/71/75/554877175.db2.gz HKURNYSDDFWZLX-HNNXBMFYSA-N 0 0 476.642 2.119 50 0 JEAARN CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1 ZINC000009060886 554878841 /nfs/dbraw/zinc/87/88/41/554878841.db2.gz MXGDCVLDWZHFJE-UWJYYQICSA-N 0 0 476.574 2.079 50 0 JEAARN COc1cc(C=c2sc3n(c2=O)CN(c2cccc(C(C)=O)c2)CN=3)cc(OC)c1OC ZINC000009076219 554887617 /nfs/dbraw/zinc/88/76/17/554887617.db2.gz CDYPXMVMGMHUEJ-JMIUGGIZSA-N 0 0 453.520 2.022 50 0 JEAARN O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 ZINC000009096630 554895144 /nfs/dbraw/zinc/89/51/44/554895144.db2.gz 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/nfs/dbraw/zinc/79/50/31/555795031.db2.gz MKUSGHQBEDDTNX-UHFFFAOYSA-N 0 0 459.510 2.255 50 0 JEAARN O=C(C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12 ZINC000011665865 555795251 /nfs/dbraw/zinc/79/52/51/555795251.db2.gz GCZICZCXGKOEEQ-UHFFFAOYSA-N 0 0 470.468 2.362 50 0 JEAARN Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 ZINC000011666173 555795917 /nfs/dbraw/zinc/79/59/17/555795917.db2.gz UVXRARMVSPLIOI-UHFFFAOYSA-N 0 0 485.500 2.003 50 0 JEAARN Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000011666174 555795967 /nfs/dbraw/zinc/79/59/67/555795967.db2.gz XHOKVBCHFHMDIA-UHFFFAOYSA-N 0 0 459.481 2.413 50 0 JEAARN O=C(c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCN(C(=O)C2CC2)CC1 ZINC000011666226 555796613 /nfs/dbraw/zinc/79/66/13/555796613.db2.gz PFTGVGPPKNGUON-FQEVSTJZSA-N 0 0 475.549 2.012 50 0 JEAARN CCN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)CC2)CC1 ZINC000020530227 555796925 /nfs/dbraw/zinc/79/69/25/555796925.db2.gz HTZHPJIVWZEHHK-KMFTYDHNSA-N 0 0 490.670 2.233 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC[C@@H]4CCCO4)CC3)cc2C[C@@H]1C ZINC000020530216 555796955 /nfs/dbraw/zinc/79/69/55/555796955.db2.gz INLKXXLVKJYWGJ-IDVGRALLSA-N 0 0 477.627 2.364 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)nn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530951 555798333 /nfs/dbraw/zinc/79/83/33/555798333.db2.gz XFEYOPITQZIDLW-OAQYLSRUSA-N 0 0 486.960 2.132 50 0 JEAARN O=C(COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCc1ccc2c(c1)OCCO2 ZINC000011669801 555798375 /nfs/dbraw/zinc/79/83/75/555798375.db2.gz QUGYISYDXZZFPR-UHFFFAOYSA-N 0 0 479.485 2.334 50 0 JEAARN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3C)CC2)cc1C ZINC000011667849 555798529 /nfs/dbraw/zinc/79/85/29/555798529.db2.gz AJZSODIWCOQILQ-HSZRJFAPSA-N 0 0 450.583 2.351 50 0 JEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 ZINC000014363753 555800012 /nfs/dbraw/zinc/80/00/12/555800012.db2.gz PKQZQOGNZYOGMP-UHFFFAOYSA-N 0 0 474.608 2.294 50 0 JEAARN CCOc1ccc(-n2nnnc2S[C@H](C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000011692843 555801596 /nfs/dbraw/zinc/80/15/96/555801596.db2.gz UOMKLZQLHJLXKU-ZACQAIPSSA-N 0 0 466.567 2.349 50 0 biogenic JEAARN COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 ZINC000011696152 555803585 /nfs/dbraw/zinc/80/35/85/555803585.db2.gz HPKDIVGHRACVSO-KRWDZBQOSA-N 0 0 470.551 2.247 50 0 JEAARN COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 ZINC000011696151 555803599 /nfs/dbraw/zinc/80/35/99/555803599.db2.gz HPKDIVGHRACVSO-QGZVFWFLSA-N 0 0 470.551 2.247 50 0 JEAARN CC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1 ZINC000011696250 555804226 /nfs/dbraw/zinc/80/42/26/555804226.db2.gz OXDFGHGYHCPCQI-INIZCTEOSA-N 0 0 487.607 2.132 50 0 JEAARN COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCN(C(C)=O)CC2)n3C)cc1 ZINC000020533301 555804520 /nfs/dbraw/zinc/80/45/20/555804520.db2.gz GMORUUVRAIKNIG-UHFFFAOYSA-N 0 0 451.527 2.264 50 0 JEAARN C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@H](C)O1 ZINC000020533264 555804567 /nfs/dbraw/zinc/80/45/67/555804567.db2.gz QJFSCGKIRDNLJJ-STQMWFEESA-N 0 0 466.369 2.398 50 0 JEAARN C[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NC[C@H]4CCCO4)CC3)ccc2N1C(=O)C1CCC1 ZINC000020556770 555808525 /nfs/dbraw/zinc/80/85/25/555808525.db2.gz ADOAAAVUIYKOPM-LAUBAEHRSA-N 0 0 489.638 2.460 50 0 JEAARN CC(C)c1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000011758097 555809529 /nfs/dbraw/zinc/80/95/29/555809529.db2.gz RUQYBXKDBKTGLD-UHFFFAOYSA-N 0 0 456.553 2.491 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(-c3cccs3)nc2n(C)c1=O ZINC000011758294 555810293 /nfs/dbraw/zinc/81/02/93/555810293.db2.gz PTUFOIGYNNHSEE-UHFFFAOYSA-N 0 0 465.560 2.437 50 0 JEAARN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)OC)C(=O)CS3)cc1 ZINC000020560485 555811356 /nfs/dbraw/zinc/81/13/56/555811356.db2.gz WXBSMGLHGSHSIJ-UHFFFAOYSA-N 0 0 464.521 2.276 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3SCC(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000011758645 555811434 /nfs/dbraw/zinc/81/14/34/555811434.db2.gz GGRDPUPXYDXNER-UHFFFAOYSA-N 0 0 450.480 2.356 50 0 JEAARN O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2)c1 ZINC000011783107 555813967 /nfs/dbraw/zinc/81/39/67/555813967.db2.gz QTZAJNWJAADHOD-NRFANRHFSA-N 0 0 463.563 2.184 50 0 JEAARN COC(=O)c1c2c(sc1S(=O)(=O)NCc1ccccc1)CN(C(=O)c1cnc(C)cn1)CC2 ZINC000011783550 555814488 /nfs/dbraw/zinc/81/44/88/555814488.db2.gz HBOYRPBLNAUQED-UHFFFAOYSA-N 0 0 486.575 2.310 50 0 JEAARN O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)Cc1ccccc1Cl)CC2 ZINC000011783679 555814901 /nfs/dbraw/zinc/81/49/01/555814901.db2.gz FVXJNICZZBAJHX-UHFFFAOYSA-N 0 0 452.946 2.203 50 0 JEAARN COCC(=O)Nc1cc2ncn(Cc3ccc(F)cc3)c2c(C(=O)NCc2nccn2C)c1 ZINC000011784563 555816214 /nfs/dbraw/zinc/81/62/14/555816214.db2.gz LBXIXQMWHWFTOS-UHFFFAOYSA-N 0 0 450.474 2.472 50 0 JEAARN CCN(CC)C(=O)CO[C@H]1CN(Cc2cccnc2)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014530771 555817597 /nfs/dbraw/zinc/81/75/97/555817597.db2.gz PJBAFDQGBSDMMH-QHCPKHFHSA-N 0 0 454.571 2.188 50 0 JEAARN CC(C)CC(=O)C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 ZINC000014530588 555817651 /nfs/dbraw/zinc/81/76/51/555817651.db2.gz VBLMLNLWUQHDHD-UHFFFAOYSA-N 0 0 466.582 2.488 50 0 JEAARN O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)c1cccc(Cl)c1F)CC2 ZINC000011785367 555817686 /nfs/dbraw/zinc/81/76/86/555817686.db2.gz KOZFPIPULLGRLT-UHFFFAOYSA-N 0 0 456.909 2.413 50 0 JEAARN COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2cc[n+]([O-])cc2)C3)cc1 ZINC000014531258 555818309 /nfs/dbraw/zinc/81/83/09/555818309.db2.gz IEHXGQDMMLMWPL-UHFFFAOYSA-N 0 0 475.549 2.444 50 0 JEAARN COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)C3=C(C)OCCO3)CC2=O)c1 ZINC000014533909 555822235 /nfs/dbraw/zinc/82/22/35/555822235.db2.gz NSVYUBHRIXZJOB-NRFANRHFSA-N 0 0 485.537 2.335 50 0 JEAARN COCCCN1C(=O)C[C@@](CC(=O)NC[C@H](C)Oc2cccnc2)(c2ccccc2C)C1=O ZINC000011787942 555822291 /nfs/dbraw/zinc/82/22/91/555822291.db2.gz GPAKBDAEIYJOEJ-DFBJGRDBSA-N 0 0 453.539 2.397 50 0 JEAARN C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2C(N)=O)C1 ZINC000020568823 555822336 /nfs/dbraw/zinc/82/23/36/555822336.db2.gz XBKXSQALSFZFMA-CQSZACIVSA-N 0 0 494.614 2.056 50 0 JEAARN COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2[nH]nc3c2CCCC3)(c2ccccc2)C1=O ZINC000011788610 555822927 /nfs/dbraw/zinc/82/29/27/555822927.db2.gz BXHQQOQZOBYSIS-VWLOTQADSA-N 0 0 452.555 2.370 50 0 JEAARN O=C(c1coc2c1C(=O)CCC2)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 ZINC000014535094 555823978 /nfs/dbraw/zinc/82/39/78/555823978.db2.gz AEBKTLYPEOYYNE-HXUWFJFHSA-N 0 0 481.549 2.490 50 0 JEAARN O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCC2CC2)C1 ZINC000014535240 555823980 /nfs/dbraw/zinc/82/39/80/555823980.db2.gz AUJZBEMRYCRVAQ-OAQYLSRUSA-N 0 0 497.571 2.308 50 0 JEAARN CSCC[C@H](NC(C)=O)C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 ZINC000014538387 555827914 /nfs/dbraw/zinc/82/79/14/555827914.db2.gz ADYBMHBNSPSBGM-YADHBBJMSA-N 0 0 476.643 2.228 50 0 JEAARN O=C(CCc1ccc2c(c1)OCO2)N1CCc2nnc(CNC(=O)c3cccc(F)c3)n2CC1 ZINC000011813127 555828855 /nfs/dbraw/zinc/82/88/55/555828855.db2.gz KJIMMNOILQFBQY-UHFFFAOYSA-N 0 0 465.485 2.093 50 0 JEAARN O=C(C=C1SC(=O)NC1=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1 ZINC000014539565 555829390 /nfs/dbraw/zinc/82/93/90/555829390.db2.gz DQTVYWREWGDRHA-FUDBJYBQSA-N 0 0 457.552 2.442 50 0 JEAARN O=C(c1nn(CCCc2ccccc2)c2c1CN(Cc1cccnc1)CC2)N1CCNC(=O)C1 ZINC000014540741 555830883 /nfs/dbraw/zinc/83/08/83/555830883.db2.gz DYYGEPFKILALHP-UHFFFAOYSA-N 0 0 458.566 2.041 50 0 JEAARN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1 ZINC000020578790 555833632 /nfs/dbraw/zinc/83/36/32/555833632.db2.gz NVIQARKTUQBWIS-GOSISDBHSA-N 0 0 485.562 2.407 50 0 JEAARN CO[C@@H](C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1)c1ccccc1 ZINC000014542671 555833641 /nfs/dbraw/zinc/83/36/41/555833641.db2.gz CLDQIGIMWCIKIA-XMMPIXPASA-N 0 0 475.549 2.071 50 0 JEAARN CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 ZINC000011866992 555843354 /nfs/dbraw/zinc/84/33/54/555843354.db2.gz XROQVGLKUMWXNI-AVRWGWEMSA-N 0 0 456.539 2.394 50 0 biogenic JEAARN Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1 ZINC000011867034 555843702 /nfs/dbraw/zinc/84/37/02/555843702.db2.gz VKNKODLUFKDQOI-AVRWGWEMSA-N 0 0 456.539 2.367 50 0 JEAARN CCc1nc2cc(C(=O)NCCN3CCNC3=O)cc(NC(=O)c3ccccc3OC)c2n1C ZINC000015007551 555851898 /nfs/dbraw/zinc/85/18/98/555851898.db2.gz SVFJTDXWXWRMDG-UHFFFAOYSA-N 0 0 464.526 2.152 50 0 JEAARN COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3C)c2c1 ZINC000011904130 555852559 /nfs/dbraw/zinc/85/25/59/555852559.db2.gz LZHWDXPJPMGVGE-UHFFFAOYSA-N 0 0 491.591 2.381 50 0 JEAARN C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(NC(=O)C(F)(F)F)cc3)cc2)C1=O ZINC000011904160 555852692 /nfs/dbraw/zinc/85/26/92/555852692.db2.gz QZTMUESVWNJVKU-NSHDSACASA-N 0 0 491.469 2.301 50 0 JEAARN CC(C)c1ccc(CCNC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000021582408 555852935 /nfs/dbraw/zinc/85/29/35/555852935.db2.gz XZRIEEBTMWKODE-XMMPIXPASA-N 0 0 451.567 2.453 50 0 JEAARN COc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc(OC)c1OC ZINC000011906461 555854506 /nfs/dbraw/zinc/85/45/06/555854506.db2.gz UHBKTFBAECXHHM-UHFFFAOYSA-N 0 0 484.552 2.197 50 0 JEAARN CCCCCCc1nc(S[C@H](C)C(=O)NC(=O)NC2CC2)c2c(=O)n(C)c(=O)n(CCC)c2n1 ZINC000021976142 555858835 /nfs/dbraw/zinc/85/88/35/555858835.db2.gz MSVOUOKHNNGPKL-CQSZACIVSA-N 0 0 490.630 2.492 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(OCCn2nnc(-c3ccc(Br)cc3)n2)cc1 ZINC000021977730 555858862 /nfs/dbraw/zinc/85/88/62/555858862.db2.gz CLBXRJNRHZRBKZ-UHFFFAOYSA-N 0 0 452.334 2.432 50 0 JEAARN O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N[C@H](Cn1ccnc1)c1ccccc1 ZINC000011912011 555860309 /nfs/dbraw/zinc/86/03/09/555860309.db2.gz PPHKJGDBQKKUNW-JOCHJYFZSA-N 0 0 484.564 2.331 50 0 JEAARN COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1[nH]cnc1C)CC2 ZINC000011912030 555860330 /nfs/dbraw/zinc/86/03/30/555860330.db2.gz LVLWOIWLHIBPQN-UHFFFAOYSA-N 0 0 451.527 2.131 50 0 JEAARN CCOC(=O)C1=C(COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022025249 555863810 /nfs/dbraw/zinc/86/38/10/555863810.db2.gz JXYAFPMQWIYPHD-OAQYLSRUSA-N 0 0 476.493 2.063 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O ZINC000011914108 555864649 /nfs/dbraw/zinc/86/46/49/555864649.db2.gz FTLUTJRGDIFHQG-UHFFFAOYSA-N 0 0 474.926 2.159 50 0 JEAARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@@H]2C)cc1C ZINC000022062350 555867965 /nfs/dbraw/zinc/86/79/65/555867965.db2.gz WVTPOIZKWUKNMW-NOXFTYBFSA-N 0 0 486.590 2.338 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1cc(=O)c2ccccc2o1 ZINC000011964363 555870960 /nfs/dbraw/zinc/87/09/60/555870960.db2.gz YUNPTALWEFHWJP-UHFFFAOYSA-N 0 0 491.529 2.346 50 0 JEAARN COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000011964141 555871019 /nfs/dbraw/zinc/87/10/19/555871019.db2.gz MMRGBQAUWCOZJK-UHFFFAOYSA-N 0 0 483.550 2.014 50 0 JEAARN Cc1nn(CC(=O)NCCNC(=O)c2nc(C3CCCCC3)no2)c(C)c1Br ZINC000015082232 555873266 /nfs/dbraw/zinc/87/32/66/555873266.db2.gz YMYQLTUGPQQRLW-UHFFFAOYSA-N 0 0 453.341 2.239 50 0 JEAARN COCCN1C(=O)C[C@](CC(=O)N(Cc2ccccc2)C[C@@H]2CCC(=O)N2)(c2ccccc2F)C1=O ZINC000011982279 555877208 /nfs/dbraw/zinc/87/72/08/555877208.db2.gz WFMKENDBPFDTEJ-CCLHPLFOSA-N 0 0 495.551 2.166 50 0 JEAARN COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)c(OC)c2c1OCO2 ZINC000015106991 555877407 /nfs/dbraw/zinc/87/74/07/555877407.db2.gz IVRGQBJKLZLESM-CQSZACIVSA-N 0 0 494.508 2.027 50 0 JEAARN C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022130754 555879769 /nfs/dbraw/zinc/87/97/69/555879769.db2.gz YCSZZUBJROMVEE-AWEZNQCLSA-N 0 0 456.568 2.209 50 0 JEAARN CCc1ccc([C@@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1 ZINC000011997798 555879956 /nfs/dbraw/zinc/87/99/56/555879956.db2.gz OHFLNPIYVRGKSM-HXUWFJFHSA-N 0 0 479.624 2.205 50 0 JEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccc(Cl)cc1)N(C)C ZINC000011997792 555880045 /nfs/dbraw/zinc/88/00/45/555880045.db2.gz QMSMAENIOTYTAK-SFHVURJKSA-N 0 0 486.015 2.296 50 0 JEAARN COc1cccc(OCc2nnc(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)n2N)c1 ZINC000022187809 555883183 /nfs/dbraw/zinc/88/31/83/555883183.db2.gz AVWGMXKMWQVTRY-UHFFFAOYSA-N 0 0 479.584 2.001 50 0 JEAARN COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2cnn(C(C)C)c2)CC3)c1 ZINC000012038091 555891400 /nfs/dbraw/zinc/89/14/00/555891400.db2.gz JBYOEOYPMZZQIP-UHFFFAOYSA-N 0 0 493.564 2.271 50 0 JEAARN COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccc(C)cc2)cc1 ZINC000015275359 555891560 /nfs/dbraw/zinc/89/15/60/555891560.db2.gz KHMOMUHKZIKXOA-UHFFFAOYSA-N 0 0 492.561 2.206 50 0 JEAARN COC(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 ZINC000015316211 555896336 /nfs/dbraw/zinc/89/63/36/555896336.db2.gz YCGKVKCCEIJLCL-UHFFFAOYSA-N 0 0 473.551 2.347 50 0 JEAARN CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1ccc3c(c1)OCO3)CC2 ZINC000012079418 555902802 /nfs/dbraw/zinc/90/28/02/555902802.db2.gz DCLKQASOVDDYFK-FQEVSTJZSA-N 0 0 451.483 2.425 50 0 JEAARN CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2OC)NC(=O)N[C@@H]1c1ccco1 ZINC000015411154 555904333 /nfs/dbraw/zinc/90/43/33/555904333.db2.gz JTHQOIQDFWIVMP-QGZVFWFLSA-N 0 0 456.484 2.227 50 0 JEAARN O=C(CSc1nn2c(nc3c(c2=O)CN(C[C@H]2CCCO2)CC3)s1)N1CCCCCC1 ZINC000015414351 555906229 /nfs/dbraw/zinc/90/62/29/555906229.db2.gz JSCNRMNLNDMGBP-OAHLLOKOSA-N 0 0 463.629 2.183 50 0 JEAARN CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NCCc3ccccn3)c2n1C ZINC000012099159 555906353 /nfs/dbraw/zinc/90/63/53/555906353.db2.gz RENVRVQALHESJW-UHFFFAOYSA-N 0 0 458.588 2.358 50 0 JEAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCCC1)N(C)CC3)OCO2 ZINC000015415063 555906924 /nfs/dbraw/zinc/90/69/24/555906924.db2.gz CRLXITHXYFAPTH-HXUWFJFHSA-N 0 0 462.510 2.213 50 0 biogenic JEAARN COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2NCCO)c1C ZINC000022270007 555908596 /nfs/dbraw/zinc/90/85/96/555908596.db2.gz RHEWPUJEGSFUBH-INIZCTEOSA-N 0 0 495.598 2.007 50 0 JEAARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O ZINC000015438108 555908849 /nfs/dbraw/zinc/90/88/49/555908849.db2.gz KKIDBBBRQYUHQN-OYHNWAKOSA-N 0 0 474.539 2.197 50 0 JEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C ZINC000015488881 555911039 /nfs/dbraw/zinc/91/10/39/555911039.db2.gz USPLZRMEAZDERF-CQSZACIVSA-N 0 0 469.510 2.274 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)Cc1ccsc1)CC2 ZINC000012132478 555912248 /nfs/dbraw/zinc/91/22/48/555912248.db2.gz OCDFVVREXJRBCD-UHFFFAOYSA-N 0 0 495.557 2.205 50 0 JEAARN O=C(C=Cc1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@@H]1CCCO1 ZINC000012136966 555914213 /nfs/dbraw/zinc/91/42/13/555914213.db2.gz SJUOGYOTFJHILB-XYURJSSKSA-N 0 0 481.574 2.167 50 0 JEAARN O=C(CCS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000015557573 555915478 /nfs/dbraw/zinc/91/54/78/555915478.db2.gz BGENNUDDLWCPHW-UHFFFAOYSA-N 0 0 476.620 2.262 50 0 JEAARN CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000015557553 555915487 /nfs/dbraw/zinc/91/54/87/555915487.db2.gz RFCBZINNBKYVJM-UHFFFAOYSA-N 0 0 491.635 2.010 50 0 JEAARN Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 ZINC000012140424 555917822 /nfs/dbraw/zinc/91/78/22/555917822.db2.gz USOUTFCYLFPIJP-UHFFFAOYSA-N 0 0 487.925 2.395 50 0 JEAARN CCOC(=O)N1CCN(C(=O)Cn2c3c4ccccc4oc3c(=O)n(-c3ccc(F)cc3)c2=O)CC1 ZINC000012140759 555919345 /nfs/dbraw/zinc/91/93/45/555919345.db2.gz QHLZWTPGUDLEDI-UHFFFAOYSA-N 0 0 494.479 2.338 50 0 JEAARN CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1 ZINC000022322015 555921562 /nfs/dbraw/zinc/92/15/62/555921562.db2.gz CRDFVUWWPQELGN-OAHLLOKOSA-N 0 0 473.580 2.241 50 0 JEAARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 ZINC000022325340 555921865 /nfs/dbraw/zinc/92/18/65/555921865.db2.gz NXGZZDBBCSYQNN-IYBDPMFKSA-N 0 0 474.631 2.421 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(CCOc2ccc(Cl)cc2)c(=O)c1=O ZINC000022340621 555923234 /nfs/dbraw/zinc/92/32/34/555923234.db2.gz OONNSKOJLZFRIE-UHFFFAOYSA-N 0 0 451.932 2.166 50 0 JEAARN O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CCN(CC(=O)Nc2ccccc2)CC1 ZINC000022348807 555923821 /nfs/dbraw/zinc/92/38/21/555923821.db2.gz GWLIJHJVNTYIFT-UHFFFAOYSA-N 0 0 453.934 2.213 50 0 JEAARN COc1ccc([C@]2(CC(=O)N3CCN(Cc4nccn4C)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000012151349 555923854 /nfs/dbraw/zinc/92/38/54/555923854.db2.gz UWEDUCLMVDOWSU-MHZLTWQESA-N 0 0 495.624 2.206 50 0 JEAARN Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CC[C@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 ZINC000012151506 555924085 /nfs/dbraw/zinc/92/40/85/555924085.db2.gz IBFVOHIMWZHZTH-CJAUYULYSA-N 0 0 466.538 2.242 50 0 JEAARN COc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(OCC(N)=O)cc3)n2)cc1 ZINC000015670214 555925514 /nfs/dbraw/zinc/92/55/14/555925514.db2.gz RMSYZKUDMAOQMZ-LJQANCHMSA-N 0 0 485.504 2.380 50 0 JEAARN COc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc(OCC(N)=O)cc3)n2)c1 ZINC000015670505 555926549 /nfs/dbraw/zinc/92/65/49/555926549.db2.gz SJRNSAYAKJOWMU-IBGZPJMESA-N 0 0 485.504 2.380 50 0 JEAARN CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000022368358 555926556 /nfs/dbraw/zinc/92/65/56/555926556.db2.gz ILNJPAFRERRJFO-AWEZNQCLSA-N 0 0 451.010 2.456 50 0 JEAARN O=C(CN1C(=O)c2ccccc2C1=O)NC[C@@H]1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1 ZINC000012156487 555928675 /nfs/dbraw/zinc/92/86/75/555928675.db2.gz BVVOGZYJKSYCKM-FQEVSTJZSA-N 0 0 475.545 2.182 50 0 JEAARN Cc1ccccc1-n1c(-c2ccccc2)cn2c1nc1c2c(=O)n(CCN2CCOCC2)c(=O)n1C ZINC000022406473 555929470 /nfs/dbraw/zinc/92/94/70/555929470.db2.gz DUQXMJVKMJXXLW-UHFFFAOYSA-N 0 0 484.560 2.446 50 0 JEAARN COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cccc(OC)c1)CC2 ZINC000012210719 555943058 /nfs/dbraw/zinc/94/30/58/555943058.db2.gz XEWCGZPZKHPZRU-UHFFFAOYSA-N 0 0 491.544 2.287 50 0 JEAARN COc1ccccc1NC(=O)c1cnc(SCC(=O)NCc2ccc3c(c2)OCO3)n(C)c1=O ZINC000012236930 555944629 /nfs/dbraw/zinc/94/46/29/555944629.db2.gz GICTWJIZQRZTSR-UHFFFAOYSA-N 0 0 482.518 2.178 50 0 JEAARN Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1 ZINC000012265018 555947232 /nfs/dbraw/zinc/94/72/32/555947232.db2.gz VOZVOHJHQGJGME-OAHLLOKOSA-N 0 0 479.580 2.193 50 0 JEAARN NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)CC1 ZINC000012323329 555953198 /nfs/dbraw/zinc/95/31/98/555953198.db2.gz SOWZNUBYYYBPFV-ZDUSSCGKSA-N 0 0 479.324 2.492 50 0 JEAARN O=C(CCc1nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)no1)N1CCCCCC1 ZINC000015721994 555956477 /nfs/dbraw/zinc/95/64/77/555956477.db2.gz UBLZXYRBDNLJFU-UHFFFAOYSA-N 0 0 475.615 2.052 50 0 JEAARN O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1nc(-c2ccc(Br)o2)no1 ZINC000012360297 555957137 /nfs/dbraw/zinc/95/71/37/555957137.db2.gz HHKIYIXYPAVYJL-UHFFFAOYSA-N 0 0 473.239 2.358 50 0 JEAARN O=C(CSc1nc2ccccc2nc1SCC(=O)NC[C@@H]1CCCO1)NC[C@H]1CCCO1 ZINC000012360400 555957158 /nfs/dbraw/zinc/95/71/58/555957158.db2.gz MBXBWQZBXRIZPD-IYBDPMFKSA-N 0 0 476.624 2.404 50 0 JEAARN O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 ZINC000022851591 555958265 /nfs/dbraw/zinc/95/82/65/555958265.db2.gz YZIVLJZSHICOFB-QFIPXVFZSA-N 0 0 494.523 2.443 50 0 JEAARN COc1ccc(CCNC(=O)CN2CCCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1OC ZINC000015725827 555963038 /nfs/dbraw/zinc/96/30/38/555963038.db2.gz UIEXHWVWDMPWMO-UHFFFAOYSA-N 0 0 482.002 2.469 50 0 JEAARN COc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1 ZINC000022908925 555965922 /nfs/dbraw/zinc/96/59/22/555965922.db2.gz DTTWUZQVCIFYKF-UHFFFAOYSA-N 0 0 458.584 2.194 50 0 JEAARN Cc1csc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)n1 ZINC000022909255 555967067 /nfs/dbraw/zinc/96/70/67/555967067.db2.gz LFWJXWSVGVBZDZ-UHFFFAOYSA-N 0 0 463.629 2.340 50 0 JEAARN O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCCc1ccc(OC(F)F)cc1 ZINC000022912702 555968080 /nfs/dbraw/zinc/96/80/80/555968080.db2.gz 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COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5ccccc5)CC4)nnc3c2=O)cc1 ZINC000015736418 555983368 /nfs/dbraw/zinc/98/33/68/555983368.db2.gz UMSWWEWVEFQBFR-UHFFFAOYSA-N 0 0 458.522 2.170 50 0 JEAARN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000022931045 555984153 /nfs/dbraw/zinc/98/41/53/555984153.db2.gz BWPLYYSJWLPXMA-SFHVURJKSA-N 0 0 497.086 2.441 50 0 JEAARN O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1)N1CCOCC1 ZINC000022933158 555985507 /nfs/dbraw/zinc/98/55/07/555985507.db2.gz LQIXSYZBAIXGDW-QHCPKHFHSA-N 0 0 480.634 2.343 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCc1ccc(OC)cc1OC)N2C(C)=O ZINC000015776037 555995684 /nfs/dbraw/zinc/99/56/84/555995684.db2.gz QZDDDFCODKDANV-JOCHJYFZSA-N 0 0 489.594 2.328 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c(OC)c1 ZINC000012527482 555995935 /nfs/dbraw/zinc/99/59/35/555995935.db2.gz PWXVNYGCJURVEY-HSGPEQJXSA-N 0 0 496.545 2.304 50 0 JEAARN 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Cn1c2nc(NCc3ccco3)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)n(C)c1=O ZINC000170624520 569873354 /nfs/dbraw/zinc/87/33/54/569873354.db2.gz IWQJWTNKVOJTOF-CYBMUJFWSA-N 0 0 494.335 2.386 50 0 JEAARN CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccco1 ZINC000209085791 569875942 /nfs/dbraw/zinc/87/59/42/569875942.db2.gz OQKADWVFDHCLMN-FXAWDEMLSA-N 0 0 479.624 2.235 50 0 JEAARN CSCC[C@@H](NC(=O)CC[C@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn21 ZINC000223221831 569903927 /nfs/dbraw/zinc/90/39/27/569903927.db2.gz WEKJRVIFLCSCDZ-HZPDHXFCSA-N 0 0 456.528 2.134 50 0 JEAARN COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000225388096 569994431 /nfs/dbraw/zinc/99/44/31/569994431.db2.gz JLFMNJLPLMYZKJ-VJOZHJGUSA-N 0 0 497.592 2.270 50 0 biogenic JEAARN COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000225410672 569995498 /nfs/dbraw/zinc/99/54/98/569995498.db2.gz OLLUCAONWRRCBA-VJOZHJGUSA-N 0 0 481.593 2.488 50 0 biogenic JEAARN CCCCN1C(=O)CC[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@@H]1c1ccccc1OC ZINC000229588783 570040584 /nfs/dbraw/zinc/04/05/84/570040584.db2.gz KOXMMSHBLINRAX-PTLVVNQVSA-N 0 0 491.654 2.106 50 0 JEAARN O=C([C@@H]1CSCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1 ZINC000229692706 570040997 /nfs/dbraw/zinc/04/09/97/570040997.db2.gz KODIZXFSSQSWDR-LPHOPBHVSA-N 0 0 469.604 2.140 50 0 JEAARN COc1ccc(CN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000230075479 570044346 /nfs/dbraw/zinc/04/43/46/570044346.db2.gz OWKYIDFLQGGWNN-QZTJIDSGSA-N 0 0 495.395 2.481 50 0 JEAARN COc1ccc(CCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000230077804 570044506 /nfs/dbraw/zinc/04/45/06/570044506.db2.gz CAODNPXKRVIDJO-UXHICEINSA-N 0 0 464.971 2.414 50 0 JEAARN COc1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000230081590 570044514 /nfs/dbraw/zinc/04/45/14/570044514.db2.gz CBALRDQHCBLURK-RTBURBONSA-N 0 0 464.971 2.414 50 0 JEAARN COc1ccc(OCCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000230085243 570044519 /nfs/dbraw/zinc/04/45/19/570044519.db2.gz GLNBXKQYDHFXNL-WOJBJXKFSA-N 0 0 450.944 2.242 50 0 JEAARN COc1ccc(CN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000230088380 570044721 /nfs/dbraw/zinc/04/47/21/570044721.db2.gz ZDRWCYASGSBAQI-RTBURBONSA-N 0 0 450.944 2.372 50 0 JEAARN COc1ccc(OCCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000230100457 570044773 /nfs/dbraw/zinc/04/47/73/570044773.db2.gz BIQGOBCGKAQJBD-WOJBJXKFSA-N 0 0 450.944 2.242 50 0 JEAARN COc1ccc(OCCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000230100464 570044879 /nfs/dbraw/zinc/04/48/79/570044879.db2.gz BIQGOBCGKAQJBD-UXHICEINSA-N 0 0 450.944 2.242 50 0 JEAARN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCN1CCOCC1)C2 ZINC000230137809 570045558 /nfs/dbraw/zinc/04/55/58/570045558.db2.gz HOWNXBCTQMAEKK-ZCYQVOJMSA-N 0 0 468.573 2.150 50 0 JEAARN COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000238899426 570047284 /nfs/dbraw/zinc/04/72/84/570047284.db2.gz GJLOWAWALOHASH-LFGNTMCISA-N 0 0 462.574 2.144 50 0 JEAARN CC(=O)N[C@@H]1[C@H](OCc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000239046922 570048822 /nfs/dbraw/zinc/04/88/22/570048822.db2.gz FZEZXFVPNMODOH-XDWAVFMPSA-N 0 0 506.335 2.166 50 0 JEAARN O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1 ZINC000241261991 570053157 /nfs/dbraw/zinc/05/31/57/570053157.db2.gz LAIKTYSWBTZZGT-LJQANCHMSA-N 0 0 512.415 2.254 50 0 JEAARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1 ZINC000245237726 570057383 /nfs/dbraw/zinc/05/73/83/570057383.db2.gz SWEILBMTDATQKT-JFIYKMOQSA-N 0 0 494.643 2.250 50 0 JEAARN C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H](O)c1ccccc1 ZINC000245254554 570059732 /nfs/dbraw/zinc/05/97/32/570059732.db2.gz ABKDNNBJNALDJS-QQURRQIPSA-N 0 0 487.622 2.126 50 0 JEAARN O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2 ZINC000245255040 570059842 /nfs/dbraw/zinc/05/98/42/570059842.db2.gz DXVORRPTTSRCHF-WKILWMFISA-N 0 0 491.541 2.394 50 0 JEAARN COc1ccccc1CNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000245256742 570060361 /nfs/dbraw/zinc/06/03/61/570060361.db2.gz SEMFUSKZSWOUDO-IYARVYRRSA-N 0 0 491.585 2.352 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2CC)C[C@H]1C ZINC000245327068 570065069 /nfs/dbraw/zinc/06/50/69/570065069.db2.gz IMVCSILPGHZVBF-DYESRHJHSA-N 0 0 457.575 2.326 50 0 JEAARN CCN1c2nc3ccccn3c(=O)c2C[C@]2(C(=O)NC(=O)N(Cc3ccc(C)cc3)C2=O)[C@H]1C ZINC000245327815 570065479 /nfs/dbraw/zinc/06/54/79/570065479.db2.gz RMPGLVRBTBTYEP-PUAOIOHZSA-N 0 0 459.506 2.039 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3F)NC(=O)N2C)C[C@H]1C ZINC000245329146 570066149 /nfs/dbraw/zinc/06/61/49/570066149.db2.gz RAIZIZZRKXQWQZ-FOIQADDNSA-N 0 0 461.538 2.075 50 0 JEAARN CCCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)C1 ZINC000245330013 570066487 /nfs/dbraw/zinc/06/64/87/570066487.db2.gz WNNZCILCWJVXFP-HKUYNNGSSA-N 0 0 494.621 2.399 50 0 JEAARN CC(C)NC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)C1 ZINC000245330344 570066760 /nfs/dbraw/zinc/06/67/60/570066760.db2.gz XRXZLXWDEFJJHO-MJGOQNOKSA-N 0 0 494.621 2.398 50 0 JEAARN C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000247950144 570071495 /nfs/dbraw/zinc/07/14/95/570071495.db2.gz LKYCAYBSWBDCNA-XLIONFOSSA-N 0 0 457.556 2.069 50 0 JEAARN C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000247950140 570071561 /nfs/dbraw/zinc/07/15/61/570071561.db2.gz LKYCAYBSWBDCNA-PXNSSMCTSA-N 0 0 457.556 2.069 50 0 JEAARN CC(=O)N[C@H]1[C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1OCCOc1ccc(Cl)cc1Cl ZINC000247957532 570071756 /nfs/dbraw/zinc/07/17/56/570071756.db2.gz UBTBEMLSCQKAMX-CWQOZTLDSA-N 0 0 450.315 2.131 50 0 biogenic JEAARN CCN(C(=O)CN1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000248012125 570072708 /nfs/dbraw/zinc/07/27/08/570072708.db2.gz YVYGXKAODRNLHY-SIKLNZKXSA-N 0 0 498.605 2.187 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000248025498 570073124 /nfs/dbraw/zinc/07/31/24/570073124.db2.gz OAQPVSJKKNVTTH-RBBKRZOGSA-N 0 0 476.620 2.364 50 0 JEAARN Cc1ccc(Cn2c3ccccc3nc(N3CCC[C@@H](C(=O)N[C@H]4CCS(=O)(=O)C4)C3)c2=O)cc1 ZINC000248070223 570073427 /nfs/dbraw/zinc/07/34/27/570073427.db2.gz FYLGIDNMSGJOEX-RTWAWAEBSA-N 0 0 494.617 2.273 50 0 JEAARN CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)C1=O ZINC000252458556 570081227 /nfs/dbraw/zinc/08/12/27/570081227.db2.gz RKCDMXDCLLULHW-MYRUOYEDSA-N 0 0 498.561 2.446 50 0 JEAARN CCc1cc2c(nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(CC)c2=O)s1 ZINC000252490811 570082009 /nfs/dbraw/zinc/08/20/09/570082009.db2.gz LBQJQXXQRLEZEV-UHFFFAOYSA-N 0 0 452.583 2.419 50 0 JEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000252539852 570083228 /nfs/dbraw/zinc/08/32/28/570083228.db2.gz ONMGUOYYFZMAIX-LJQANCHMSA-N 0 0 453.495 2.312 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1 ZINC000252666826 570091008 /nfs/dbraw/zinc/09/10/08/570091008.db2.gz CKZKXZWXCFPGGU-NRFANRHFSA-N 0 0 450.516 2.425 50 0 JEAARN COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252670779 570092229 /nfs/dbraw/zinc/09/22/29/570092229.db2.gz LRHWXQGOQPQMOR-QHCPKHFHSA-N 0 0 494.569 2.442 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000252677576 570093956 /nfs/dbraw/zinc/09/39/56/570093956.db2.gz ZETMNFXFRLVPGZ-OAQYLSRUSA-N 0 0 464.499 2.233 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)c2ccccc2)cc1 ZINC000253369735 570095176 /nfs/dbraw/zinc/09/51/76/570095176.db2.gz HNYWMQNVTIUMSD-BWAGFHJFSA-N 0 0 491.635 2.015 50 0 JEAARN CCOC(=O)C1=CNC(=O)C([C@@H](CC(=O)NCCc2c[nH]cn2)c2ccc(OC)cc2)C1=O ZINC000253496556 570100220 /nfs/dbraw/zinc/10/02/20/570100220.db2.gz OJTKHOKDVNCRKT-KRWDZBQOSA-N 0 0 454.483 2.282 50 0 JEAARN COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H](CC(N)=O)C3C(=O)NC=C(C(=O)OC)C3=O)o2)c1 ZINC000253623669 570105234 /nfs/dbraw/zinc/10/52/34/570105234.db2.gz FHCUJIFZYOQNOS-AWEZNQCLSA-N 0 0 498.444 2.120 50 0 biogenic JEAARN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O[N+](=O)[O-])CC[C@]34CO[N+](=O)[O-])[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000254290571 570105566 /nfs/dbraw/zinc/10/55/66/570105566.db2.gz CHJQNSQIFMQVEP-JOYHNXQRSA-N 0 0 496.513 2.124 50 0 JEAARN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O[N+](=O)[O-])CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000254290567 570105578 /nfs/dbraw/zinc/10/55/78/570105578.db2.gz CHJQNSQIFMQVEP-FEQOUAIHSA-N 0 0 496.513 2.124 50 0 JEAARN O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)C2)c1ccncc1 ZINC000299782187 570176525 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CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C ZINC000012890361 195172527 /nfs/dbraw/zinc/17/25/27/195172527.db2.gz NJKWRELJUIOCCZ-FBAVSBLXSA-N 0 0 479.668 2.406 50 0 biogenic JEAARN Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1C(N)=O ZINC000012893516 195174191 /nfs/dbraw/zinc/17/41/91/195174191.db2.gz XKEMSEOHKKOBNX-UHFFFAOYSA-N 0 0 458.462 2.182 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)Cn2nnc3ccccc3c2=O)c1 ZINC000012893835 195174381 /nfs/dbraw/zinc/17/43/81/195174381.db2.gz KZJFYMYIXFMYHQ-UHFFFAOYSA-N 0 0 473.555 2.248 50 0 JEAARN CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3cc(OC)ccc23)c(=O)c2cc3c(cc21)OCO3 ZINC000012893924 195174433 /nfs/dbraw/zinc/17/44/33/195174433.db2.gz FCFIBFOSGLSRQI-UHFFFAOYSA-N 0 0 490.516 2.329 50 0 biogenic JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1 ZINC000012894581 195174631 /nfs/dbraw/zinc/17/46/31/195174631.db2.gz UPBIJHQZILZIKW-HSZRJFAPSA-N 0 0 469.563 2.492 50 0 JEAARN C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000012895096 195174933 /nfs/dbraw/zinc/17/49/33/195174933.db2.gz CXEJQFATLJGYAT-GFCCVEGCSA-N 0 0 490.529 2.199 50 0 JEAARN O=C([C@@H]1CC(=O)Nc2cc(F)ccc21)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000012897352 195175760 /nfs/dbraw/zinc/17/57/60/195175760.db2.gz ALPUEVMDDJZJGP-CQSZACIVSA-N 0 0 453.442 2.063 50 0 JEAARN COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1 ZINC000012897312 195175791 /nfs/dbraw/zinc/17/57/91/195175791.db2.gz CRIJIRYAPRCOGQ-QTZVNIFKSA-N 0 0 461.518 2.299 50 0 biogenic JEAARN O=C([C@H]1CC(=O)Nc2cc(F)ccc21)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000012897342 195175801 /nfs/dbraw/zinc/17/58/01/195175801.db2.gz ALPUEVMDDJZJGP-AWEZNQCLSA-N 0 0 453.442 2.063 50 0 JEAARN COc1cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c(C)c2cc1OC ZINC000012901112 195177631 /nfs/dbraw/zinc/17/76/31/195177631.db2.gz VHQCHJJSAHSMJO-JKSUJKDBSA-N 0 0 450.491 2.469 50 0 biogenic JEAARN CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCC(=O)N1CCOCC1 ZINC000012902040 195177858 /nfs/dbraw/zinc/17/78/58/195177858.db2.gz MISRHLBPTVOVGB-UHFFFAOYSA-N 0 0 473.501 2.173 50 0 JEAARN O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCC1(N2CCOCC2)CCCCC1 ZINC000012903316 195178257 /nfs/dbraw/zinc/17/82/57/195178257.db2.gz SRCJJFWUMONYGL-UHFFFAOYSA-N 0 0 486.396 2.418 50 0 JEAARN C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000012904303 195178895 /nfs/dbraw/zinc/17/88/95/195178895.db2.gz BSDLNJHBGCUKEL-CYBMUJFWSA-N 0 0 458.521 2.178 50 0 JEAARN C[C@]12C(=O)N(c3cccc(C(=O)NCCN4CCOCC4)c3)C(=O)N1CCc1c3ccccc3[nH]c12 ZINC000020609761 195182724 /nfs/dbraw/zinc/18/27/24/195182724.db2.gz KMKYDPZNRMECHC-MHZLTWQESA-N 0 0 487.560 2.470 50 0 biogenic JEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)c2=O ZINC000020616751 195188463 /nfs/dbraw/zinc/18/84/63/195188463.db2.gz ILPZLJZRDIPAQE-UHFFFAOYSA-N 0 0 497.548 2.413 50 0 JEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(Cc3ccccc3)CC1)c2=O ZINC000020616761 195188476 /nfs/dbraw/zinc/18/84/76/195188476.db2.gz DGVHFNRHKPQQHF-UHFFFAOYSA-N 0 0 492.576 2.381 50 0 JEAARN Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 ZINC000020623151 195190795 /nfs/dbraw/zinc/19/07/95/195190795.db2.gz GXGHGVWIYOQDSJ-UHFFFAOYSA-N 0 0 487.564 2.257 50 0 JEAARN COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1OC ZINC000020624197 195191212 /nfs/dbraw/zinc/19/12/12/195191212.db2.gz MMAXCNUOSBOLNA-UHFFFAOYSA-N 0 0 451.523 2.443 50 0 JEAARN CCOCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1C)N2 ZINC000020680473 195204049 /nfs/dbraw/zinc/20/40/49/195204049.db2.gz DYKCGVIKMMBCTE-OAQYLSRUSA-N 0 0 459.568 2.499 50 0 JEAARN O=C(NN1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000020662965 195196388 /nfs/dbraw/zinc/19/63/88/195196388.db2.gz ZNXHVMCGZHXDDV-UHFFFAOYSA-N 0 0 462.480 2.443 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Cl)cc1F)C(=O)OC ZINC000020744421 195214822 /nfs/dbraw/zinc/21/48/22/195214822.db2.gz JHTSGPSOJNLFAS-YJBOKZPZSA-N 0 0 452.870 2.354 50 0 JEAARN NC(=O)C1CCN(C(=O)CCCC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1 ZINC000020746038 195215187 /nfs/dbraw/zinc/21/51/87/195215187.db2.gz OPEFEACYMJKUNZ-UHFFFAOYSA-N 0 0 453.543 2.396 50 0 JEAARN CCOC(=O)c1ccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020756343 195215848 /nfs/dbraw/zinc/21/58/48/195215848.db2.gz CSJPZXNBOSNJRE-OAQYLSRUSA-N 0 0 476.489 2.133 50 0 biogenic JEAARN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(N4CCOCC4)nn3)s2)C1 ZINC000020762424 195218641 /nfs/dbraw/zinc/21/86/41/195218641.db2.gz BRERTQXJNAFFGL-HNNXBMFYSA-N 0 0 466.585 2.006 50 0 JEAARN Cn1c(=O)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(N)n(Cc2ccccc2)c1=O ZINC000020853579 195231554 /nfs/dbraw/zinc/23/15/54/195231554.db2.gz PZNPVIBZPDAAAP-UHFFFAOYSA-N 0 0 463.519 2.126 50 0 JEAARN CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O ZINC000020774830 195223693 /nfs/dbraw/zinc/22/36/93/195223693.db2.gz JQZJDMWZWLNHKH-UHFFFAOYSA-N 0 0 488.588 2.417 50 0 JEAARN CCCOc1c(Br)cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000020896615 195240219 /nfs/dbraw/zinc/24/02/19/195240219.db2.gz BOHZOYSBPZDBID-ZDUSSCGKSA-N 0 0 478.361 2.049 50 0 JEAARN CC(=O)c1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)cc1 ZINC000020909263 195246013 /nfs/dbraw/zinc/24/60/13/195246013.db2.gz NZUOZCBKAYDCDC-UHFFFAOYSA-N 0 0 465.550 2.353 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(O)cc1 ZINC000020858245 195232388 /nfs/dbraw/zinc/23/23/88/195232388.db2.gz XUEVPDYXSBFXEH-QGZVFWFLSA-N 0 0 454.863 2.440 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(O)cc1 ZINC000020858272 195232780 /nfs/dbraw/zinc/23/27/80/195232780.db2.gz FOTIUZWFZHIYKD-GOSISDBHSA-N 0 0 466.899 2.309 50 0 JEAARN Cc1ccc2c(CN3CCN(C(=O)[C@@H]4Cc5ccccc5CN4S(C)(=O)=O)CC3)cc(=O)oc2c1 ZINC000020869407 195235537 /nfs/dbraw/zinc/23/55/37/195235537.db2.gz HSVHICOFFFRNFR-QHCPKHFHSA-N 0 0 495.601 2.132 50 0 JEAARN COc1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000020889165 195236482 /nfs/dbraw/zinc/23/64/82/195236482.db2.gz JXPHBNZMDQXLSL-UHFFFAOYSA-N 0 0 490.538 2.156 50 0 JEAARN CC(C)c1ccc(OCC(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020891193 195237121 /nfs/dbraw/zinc/23/71/21/195237121.db2.gz SIPTZJMHXHVIGR-UHFFFAOYSA-N 0 0 453.539 2.492 50 0 JEAARN Cc1noc2ncnc(N3CCC[C@@H](C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)c12 ZINC000020945311 195256578 /nfs/dbraw/zinc/25/65/78/195256578.db2.gz HHBPQRUCTHQMMV-GOSISDBHSA-N 0 0 464.526 2.216 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NC1CCCCCCC1 ZINC000020923242 195248687 /nfs/dbraw/zinc/24/86/87/195248687.db2.gz RFYJCYYOZLZGAI-UHFFFAOYSA-N 0 0 481.640 2.375 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(c2ccc(Cl)cc2)[C@](C)(C(=O)NCc2ccccc2OC)C1 ZINC000020929863 195250924 /nfs/dbraw/zinc/25/09/24/195250924.db2.gz QVTHMXFFKMUWCH-QFIPXVFZSA-N 0 0 479.986 2.422 50 0 JEAARN COc1ccc(CNS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1 ZINC000020933037 195252280 /nfs/dbraw/zinc/25/22/80/195252280.db2.gz AKDNFXUNHODYNC-UHFFFAOYSA-N 0 0 451.504 2.407 50 0 JEAARN Cc1nccn1C[C@H](C)C(=O)N1CCN(Cc2noc(CCC(=O)N(C)C3CCCCC3)n2)CC1 ZINC000020936414 195253067 /nfs/dbraw/zinc/25/30/67/195253067.db2.gz MZBVVUSGCRUJKJ-IBGZPJMESA-N 0 0 485.633 2.279 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c(OC)c1 ZINC000020994157 195263135 /nfs/dbraw/zinc/26/31/35/195263135.db2.gz WZYPOUUJLFVCHF-CYBMUJFWSA-N 0 0 461.496 2.178 50 0 JEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1OC ZINC000021018207 195267210 /nfs/dbraw/zinc/26/72/10/195267210.db2.gz WQGADLVWWRSNOP-UHFFFAOYSA-N 0 0 457.911 2.497 50 0 JEAARN CCCSCCCNC(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O ZINC000021022577 195267863 /nfs/dbraw/zinc/26/78/63/195267863.db2.gz CXSBXURDDFSPIH-FQEVSTJZSA-N 0 0 453.630 2.398 50 0 JEAARN O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000021027298 195269092 /nfs/dbraw/zinc/26/90/92/195269092.db2.gz JVEMRJPKFQAMBL-UHFFFAOYSA-N 0 0 458.563 2.369 50 0 JEAARN Cc1c2c(nn1-c1ccc(Cl)cc1)c(C)nn(CC(=O)N1CCC3(CC1)OCCO3)c2=O ZINC000021097483 195275542 /nfs/dbraw/zinc/27/55/42/195275542.db2.gz ZURAISGLYQWKNQ-UHFFFAOYSA-N 0 0 457.918 2.218 50 0 JEAARN C[C@H](NC(=O)C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)C(=O)N1CCCCC1 ZINC000021110053 195277625 /nfs/dbraw/zinc/27/76/25/195277625.db2.gz NDGBKOJBYQCCHD-FPYOTAMTSA-N 0 0 467.595 2.429 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 ZINC000021112279 195277718 /nfs/dbraw/zinc/27/77/18/195277718.db2.gz KJDRQNSCZPNQTO-UHFFFAOYSA-N 0 0 470.551 2.251 50 0 JEAARN O=C(C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000021113553 195277830 /nfs/dbraw/zinc/27/78/30/195277830.db2.gz UBFGYHZFRCVTMD-UHFFFAOYSA-N 0 0 498.580 2.417 50 0 JEAARN Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)N1CCN(c3ccccn3)CC1)c(=O)n2C ZINC000021155985 195284589 /nfs/dbraw/zinc/28/45/89/195284589.db2.gz ODUILZVBDZMXOC-UHFFFAOYSA-N 0 0 471.565 2.412 50 0 JEAARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 ZINC000021235707 195292043 /nfs/dbraw/zinc/29/20/43/195292043.db2.gz AUQMFIMRQBHBMO-UHFFFAOYSA-N 0 0 479.576 2.297 50 0 JEAARN CCN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 ZINC000021372557 195300427 /nfs/dbraw/zinc/30/04/27/195300427.db2.gz FZANRULQYSGBKD-UHFFFAOYSA-N 0 0 451.589 2.487 50 0 JEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1ccccc1C(=O)NCc1ccco1 ZINC000021370178 195300440 /nfs/dbraw/zinc/30/04/40/195300440.db2.gz OTVISJMWXIGBCQ-UHFFFAOYSA-N 0 0 470.551 2.188 50 0 JEAARN COc1ccc(C)cc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021528421 195306490 /nfs/dbraw/zinc/30/64/90/195306490.db2.gz HTTJDXKCHGQGNM-JOCHJYFZSA-N 0 0 451.589 2.210 50 0 JEAARN CCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000021528424 195306541 /nfs/dbraw/zinc/30/65/41/195306541.db2.gz FTJODVIMDFRZHW-HSZRJFAPSA-N 0 0 465.616 2.287 50 0 JEAARN CCS(=O)(=O)N1CC(=O)N(Cc2cccc(C)c2)[C@@](C)(C(=O)NCc2ccc(F)cc2)C1 ZINC000021528910 195307452 /nfs/dbraw/zinc/30/74/52/195307452.db2.gz OINQAAXOVQECOH-HSZRJFAPSA-N 0 0 461.559 2.203 50 0 JEAARN Cc1c(Cl)cccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021528982 195307579 /nfs/dbraw/zinc/30/75/79/195307579.db2.gz AIIASSNUVKJTAP-OAQYLSRUSA-N 0 0 467.950 2.471 50 0 JEAARN C[C@@]1(C(=O)NCc2ccc(F)cc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccccc1Cl ZINC000021528933 195307586 /nfs/dbraw/zinc/30/75/86/195307586.db2.gz QZODPWZTOGSLQV-NRFANRHFSA-N 0 0 467.950 2.158 50 0 JEAARN COc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000021529218 195307848 /nfs/dbraw/zinc/30/78/48/195307848.db2.gz JLYMKEWIOIHELU-NRFANRHFSA-N 0 0 465.959 2.032 50 0 JEAARN CCc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(C)cc2)cc1 ZINC000021529174 195307874 /nfs/dbraw/zinc/30/78/74/195307874.db2.gz MSTZRJNJGZRKBY-DEOSSOPVSA-N 0 0 457.596 2.236 50 0 JEAARN Cc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000021529250 195308155 /nfs/dbraw/zinc/30/81/55/195308155.db2.gz CBZIDJHDHCMLCE-JOCHJYFZSA-N 0 0 463.987 2.327 50 0 JEAARN C[C@@]1(C(=O)NCc2ccc(Cl)cc2)CN(S(C)(=O)=O)CC(=O)N1CCc1cccs1 ZINC000021529328 195308307 /nfs/dbraw/zinc/30/83/07/195308307.db2.gz GIZSYRIDHGROKZ-FQEVSTJZSA-N 0 0 470.016 2.123 50 0 JEAARN O=C(Cc1ccc(Cl)cc1)NCc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)no1 ZINC000021886593 195324672 /nfs/dbraw/zinc/32/46/72/195324672.db2.gz YTDMVHVQPOLKIJ-UHFFFAOYSA-N 0 0 476.942 2.270 50 0 JEAARN CC1CCN(C(=O)c2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4nccs4)C3)c[nH]2)CC1 ZINC000021886868 195324778 /nfs/dbraw/zinc/32/47/78/195324778.db2.gz MGGAFLMFWQYUPZ-HNNXBMFYSA-N 0 0 465.601 2.383 50 0 JEAARN Cc1ccc(-n2nc(N3CCCN(C(=O)CN4c5ccccc5O[C@@H](C)C4=O)CC3)ccc2=O)cc1 ZINC000021887281 195325253 /nfs/dbraw/zinc/32/52/53/195325253.db2.gz WSARJAFEDLJULP-FQEVSTJZSA-N 0 0 487.560 2.394 50 0 JEAARN 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522731102 /nfs/dbraw/zinc/73/11/02/522731102.db2.gz DMDSNIKZKOPREL-UHFFFAOYSA-N 0 0 463.538 2.369 50 0 JEAARN COCC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C1CC1 ZINC000036074465 522731719 /nfs/dbraw/zinc/73/17/19/522731719.db2.gz YUEWHVZUBVLXAP-UHFFFAOYSA-N 0 0 457.962 2.473 50 0 JEAARN CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)s1 ZINC000028212001 522772817 /nfs/dbraw/zinc/77/28/17/522772817.db2.gz KCMHOLJVNFWSIC-NSHDSACASA-N 0 0 489.583 2.490 50 0 JEAARN COCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000034919336 522785718 /nfs/dbraw/zinc/78/57/18/522785718.db2.gz RKOKTWZGUVNRQQ-UHFFFAOYSA-N 0 0 477.583 2.410 50 0 JEAARN COc1cc(OC)c(C2=CCN(C(=O)CCNS(=O)(=O)c3cccnc3)CC2)c(OC)c1 ZINC000030674449 522790734 /nfs/dbraw/zinc/79/07/34/522790734.db2.gz QTLFBIHKCZKUHB-UHFFFAOYSA-N 0 0 461.540 2.092 50 0 JEAARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)C(C)C)c1 ZINC000002631433 522853109 /nfs/dbraw/zinc/85/31/09/522853109.db2.gz 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523342271 /nfs/dbraw/zinc/34/22/71/523342271.db2.gz DSSCQXWPTHSJDR-UHFFFAOYSA-N 0 0 457.490 2.085 50 0 JEAARN COc1ccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3ccccc3C)c2=O)cc1OC ZINC000036088238 523343095 /nfs/dbraw/zinc/34/30/95/523343095.db2.gz QZBQYOMRJCERCI-UHFFFAOYSA-N 0 0 487.516 2.093 50 0 JEAARN COc1ccc(-n2nnnc2C2(N3CCN(C(=O)c4ccco4)CC3)CCCC2)cc1OC ZINC000046077984 523354783 /nfs/dbraw/zinc/35/47/83/523354783.db2.gz LDOWHAICBMRLKI-UHFFFAOYSA-N 0 0 452.515 2.500 50 0 JEAARN COc1ccc(-n2nnc3c2ncn(CC(=O)NCc2ccccc2Br)c3=O)cc1 ZINC000040478242 523356002 /nfs/dbraw/zinc/35/60/02/523356002.db2.gz MQGQQGDMCUBALQ-UHFFFAOYSA-N 0 0 469.299 2.065 50 0 JEAARN COCCCNC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036085430 523370274 /nfs/dbraw/zinc/37/02/74/523370274.db2.gz OOKVOHYORIQDPA-UHFFFAOYSA-N 0 0 480.418 2.367 50 0 JEAARN COCCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036086165 523371360 /nfs/dbraw/zinc/37/13/60/523371360.db2.gz WVUWQFYCAOBYMR-UHFFFAOYSA-N 0 0 462.428 2.228 50 0 JEAARN COc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)C2=O)cc1 ZINC000023078641 523427630 /nfs/dbraw/zinc/42/76/30/523427630.db2.gz FFTJZQJGLPYLEG-XBCMEMFWSA-N 0 0 461.565 2.302 50 0 JEAARN CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(OC)c(OC)c1 ZINC000021713746 523486752 /nfs/dbraw/zinc/48/67/52/523486752.db2.gz DRYVZRADUGEJTD-UHFFFAOYSA-N 0 0 463.494 2.084 50 0 JEAARN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 ZINC000009951266 523521261 /nfs/dbraw/zinc/52/12/61/523521261.db2.gz UFCIBYCKMZSNKQ-UHFFFAOYSA-N 0 0 476.566 2.458 50 0 JEAARN COCCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)NCc3cccc(F)c3)ccc21 ZINC000033263141 523527401 /nfs/dbraw/zinc/52/74/01/523527401.db2.gz LDNXQZUNMJIELX-QFIPXVFZSA-N 0 0 489.573 2.467 50 0 JEAARN CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 ZINC000064957457 523564657 /nfs/dbraw/zinc/56/46/57/523564657.db2.gz JWILFPHHRULAMX-UHFFFAOYSA-N 0 0 466.007 2.306 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)c1ccc(OC)c(F)c1)c(=O)n2Cc1ccccc1 ZINC000009338261 523570562 /nfs/dbraw/zinc/57/05/62/523570562.db2.gz RFQGMYYQXBLDHL-MRXNPFEDSA-N 0 0 479.512 2.453 50 0 JEAARN COc1ccc(C(=O)CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 ZINC000016839084 523586421 /nfs/dbraw/zinc/58/64/21/523586421.db2.gz WAVMRCUOQUJPRL-UHFFFAOYSA-N 0 0 485.544 2.325 50 0 JEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)C1=O ZINC000014587084 523629695 /nfs/dbraw/zinc/62/96/95/523629695.db2.gz NEFYMNAEXXEEDQ-HSZRJFAPSA-N 0 0 455.467 2.286 50 0 JEAARN CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CCOc2ccc(S(=O)(=O)N(C)C)cc2)C1=O ZINC000025043286 523629744 /nfs/dbraw/zinc/62/97/44/523629744.db2.gz GORHOZLTDBRMCE-JOCHJYFZSA-N 0 0 461.540 2.182 50 0 JEAARN CCn1nc(C)c(CCNC(=O)C2CCN(c3nn4c(nc5c(c4=O)CCCC5)s3)CC2)c1C ZINC000021664183 523637213 /nfs/dbraw/zinc/63/72/13/523637213.db2.gz IJXPXSHINWDCAW-UHFFFAOYSA-N 0 0 483.642 2.438 50 0 JEAARN CN(c1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000008745988 523642154 /nfs/dbraw/zinc/64/21/54/523642154.db2.gz OLBJEAOGJADSDQ-UHFFFAOYSA-N 0 0 463.581 2.033 50 0 JEAARN CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1)S(C)(=O)=O ZINC000024606187 523646230 /nfs/dbraw/zinc/64/62/30/523646230.db2.gz QQBLZDHQRKYRFP-UHFFFAOYSA-N 0 0 457.599 2.183 50 0 JEAARN COCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)COC ZINC000036117199 523647538 /nfs/dbraw/zinc/64/75/38/523647538.db2.gz RSCAVDHQOFALFB-FQEVSTJZSA-N 0 0 462.568 2.383 50 0 JEAARN COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cc(F)cc(F)c1)CC2 ZINC000020451205 523673831 /nfs/dbraw/zinc/67/38/31/523673831.db2.gz MENUTKWMQDVBKW-FQEVSTJZSA-N 0 0 489.519 2.361 50 0 JEAARN CN1C(=O)c2cc(C(=O)NCCc3ccccc3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876621 523730468 /nfs/dbraw/zinc/73/04/68/523730468.db2.gz RQSLFQWJTBAWKW-VWLOTQADSA-N 0 0 463.513 2.155 50 0 JEAARN CN1C(=O)c2ccc(NC(=O)CCc3nc(CSc4n[nH]c(-c5cccnc5)n4)no3)cc2C1=O 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453.330 2.460 50 0 JEAARN O=c1c([C@@H](CN2CCOCC2)c2ccccc2)nc(-c2ccccc2)nn1CN1CCOCC1 ZINC000020432192 527452879 /nfs/dbraw/zinc/45/28/79/527452879.db2.gz ZCLZJMVXUFOXPU-QHCPKHFHSA-N 0 0 461.566 2.059 50 0 JEAARN Cn1ccnc1[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1 ZINC000016262319 527462425 /nfs/dbraw/zinc/46/24/25/527462425.db2.gz YRROQYIITAYLSS-LJQANCHMSA-N 0 0 457.943 2.408 50 0 JEAARN Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)c1 ZINC000064941297 527485122 /nfs/dbraw/zinc/48/51/22/527485122.db2.gz JEBMOTZEKCDSKJ-CYBMUJFWSA-N 0 0 454.484 2.328 50 0 JEAARN Cn1cnc2c1c(=O)n(CC(=O)N1N=C(c3ccc(Cl)cc3)C[C@@H]1c1ccco1)c(=O)n2C ZINC000008745942 527496050 /nfs/dbraw/zinc/49/60/50/527496050.db2.gz VMIXRUGGSBAIRI-MRXNPFEDSA-N 0 0 466.885 2.058 50 0 JEAARN Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000002645717 527539500 /nfs/dbraw/zinc/53/95/00/527539500.db2.gz GMZLCGMNQBSYCJ-UHFFFAOYSA-N 0 0 482.562 2.179 50 0 JEAARN O[C@@H](COc1ccc2c(c1)CCC2)CN1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1 ZINC000022942622 527661225 /nfs/dbraw/zinc/66/12/25/527661225.db2.gz ATQXEYLKEGRIMQ-CLJLJLNGSA-N 0 0 466.622 2.461 50 0 JEAARN O=C(C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1)c1c[nH]c2ccccc12 ZINC000012310186 527665499 /nfs/dbraw/zinc/66/54/99/527665499.db2.gz JJULAHXADCMSNY-UHFFFAOYSA-N 0 0 452.478 2.223 50 0 JEAARN Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1 ZINC000033086169 527702076 /nfs/dbraw/zinc/70/20/76/527702076.db2.gz JXZCFQPZGGXDHH-IBGZPJMESA-N 0 0 481.663 2.218 50 0 JEAARN CCN1CCN(C(=O)[C@@H](C)n2c3ccc(C)cc3c(=O)n(-c3ccc(OC)cc3)c2=O)CC1 ZINC000096318342 535630548 /nfs/dbraw/zinc/63/05/48/535630548.db2.gz KFOLWYAARQRDRH-GOSISDBHSA-N 0 0 450.539 2.195 50 0 JEAARN COc1ccc(C(=O)NCCCNC(=O)[C@@H]2CCCN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000096301226 536739306 /nfs/dbraw/zinc/73/93/06/536739306.db2.gz RCFNZTFVSLSRMD-FQEVSTJZSA-N 0 0 499.564 2.262 50 0 biogenic JEAARN COC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)/C=C\c2ccccc2)sc2c1CCC2 ZINC000096499495 536860702 /nfs/dbraw/zinc/86/07/02/536860702.db2.gz MCJDXCUYCYOMFN-KHPPLWFESA-N 0 0 478.548 2.095 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000000622928 553712147 /nfs/dbraw/zinc/71/21/47/553712147.db2.gz WNBPZUSQXYREBF-JCAJYURWSA-N 0 0 466.490 2.473 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000627391 553715230 /nfs/dbraw/zinc/71/52/30/553715230.db2.gz WVYBTRYKMHNSTH-WLJFKGHSSA-N 0 0 478.526 2.342 50 0 JEAARN CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 ZINC000000632694 553719177 /nfs/dbraw/zinc/71/91/77/553719177.db2.gz HDPLVQCEUDKYAM-JTQLQIEISA-N 0 0 467.345 2.278 50 0 JEAARN Cn1c2nc(NCc3cccnc3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000000641000 553723765 /nfs/dbraw/zinc/72/37/65/553723765.db2.gz VKXNTUJPHDQKGO-UHFFFAOYSA-N 0 0 455.316 2.252 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C ZINC000000647742 553728728 /nfs/dbraw/zinc/72/87/28/553728728.db2.gz KWEDZGBUTDRTQK-UHFFFAOYSA-N 0 0 454.570 2.016 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000650129 553731380 /nfs/dbraw/zinc/73/13/80/553731380.db2.gz IHRKQIQWLGOLBH-PRWBYUBPSA-N 0 0 466.563 2.332 50 0 JEAARN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C ZINC000000667286 553743127 /nfs/dbraw/zinc/74/31/27/553743127.db2.gz KZWKNQFZYLHPHE-UHFFFAOYSA-N 0 0 465.597 2.493 50 0 JEAARN O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)o1 ZINC000000676408 553749837 /nfs/dbraw/zinc/74/98/37/553749837.db2.gz GPGJRNIEJLZIFY-UHFFFAOYSA-N 0 0 474.358 2.190 50 0 JEAARN Cc1cc2nc(-c3cccc(NC(=O)Cn4cnc5c4n(C)c(=O)n(C)c5=O)c3)oc2c(C)c1 ZINC000000679453 553752500 /nfs/dbraw/zinc/75/25/00/553752500.db2.gz VTORLLYVMZTLBO-UHFFFAOYSA-N 0 0 458.478 2.497 50 0 JEAARN COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)c1 ZINC000000687515 553757473 /nfs/dbraw/zinc/75/74/73/553757473.db2.gz NEGDVWHBFZXXMK-UHFFFAOYSA-N 0 0 455.496 2.213 50 0 JEAARN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC[C@@H]2CCCO2)cc1OC ZINC000000792900 553781845 /nfs/dbraw/zinc/78/18/45/553781845.db2.gz UNLXNUTWLRBXDO-IBGZPJMESA-N 0 0 462.568 2.232 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1 ZINC000000829132 553789758 /nfs/dbraw/zinc/78/97/58/553789758.db2.gz CKZKXZWXCFPGGU-JCAJYURWSA-N 0 0 450.516 2.425 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000831274 553790455 /nfs/dbraw/zinc/79/04/55/553790455.db2.gz VFIVMHICUKYERG-XQJRBFNUSA-N 0 0 464.499 2.146 50 0 JEAARN CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000000921607 553854664 /nfs/dbraw/zinc/85/46/64/553854664.db2.gz DUMBEBGIWGNYQR-UHFFFAOYSA-N 0 0 463.531 2.317 50 0 JEAARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cccc(Br)c1 ZINC000001053278 553901889 /nfs/dbraw/zinc/90/18/89/553901889.db2.gz LDYNTISEXPQSKO-NYUBLWNDSA-N 0 0 458.312 2.187 50 0 JEAARN Cc1c(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001062153 553903454 /nfs/dbraw/zinc/90/34/54/553903454.db2.gz YYVQFYUMPCUOKZ-FQEVSTJZSA-N 0 0 454.552 2.301 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccccc1 ZINC000002063886 554019016 /nfs/dbraw/zinc/01/90/16/554019016.db2.gz UAIGMTCVTOGDRN-GOBJLOIFSA-N 0 0 459.527 2.145 50 0 JEAARN Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCC3 ZINC000002108505 554048279 /nfs/dbraw/zinc/04/82/79/554048279.db2.gz GWHVGLSDQZQRLF-WGDIFIGCSA-N 0 0 468.550 2.239 50 0 biogenic JEAARN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCC(C(N)=O)CC1 ZINC000002216886 554098205 /nfs/dbraw/zinc/09/82/05/554098205.db2.gz CWHZXTRYYURTCJ-JTQLQIEISA-N 0 0 451.321 2.241 50 0 JEAARN CCCCOC(=O)C1=C(N)OC(CC(=O)OCC)=C(C(=O)OCC)[C@]12c1ccccc1NC2=O ZINC000002225881 554103355 /nfs/dbraw/zinc/10/33/55/554103355.db2.gz BUBHILQTQWUMGP-XMMPIXPASA-N 0 0 472.494 2.191 50 0 JEAARN COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000002249250 554113474 /nfs/dbraw/zinc/11/34/74/554113474.db2.gz IIBCXDQTJYHOHI-UHFFFAOYSA-N 0 0 453.278 2.274 50 0 JEAARN COc1ccc(Cc2nn3c(=O)/c(=C/c4ccccc4Br)sc3nc2=O)cc1 ZINC000002249339 554113523 /nfs/dbraw/zinc/11/35/23/554113523.db2.gz SWLUHRPUFIDURF-BOPFTXTBSA-N 0 0 456.321 2.421 50 0 JEAARN COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Br)c4)sc3nc2=O)cc1OC ZINC000002261584 554122369 /nfs/dbraw/zinc/12/23/69/554122369.db2.gz VXLXUMRBHFEDPR-WQRHYEAKSA-N 0 0 486.347 2.429 50 0 JEAARN Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 ZINC000002290671 554135035 /nfs/dbraw/zinc/13/50/35/554135035.db2.gz AEPODVZCOPKDGN-UHFFFAOYSA-N 0 0 462.491 2.326 50 0 JEAARN Cn1c2nc(NCc3ccc4c(c3)OCO4)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000002345185 554158375 /nfs/dbraw/zinc/15/83/75/554158375.db2.gz FMZCVPXTMSKFOP-UHFFFAOYSA-N 0 0 453.886 2.476 50 0 biogenic JEAARN Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(Br)c1)CN=3)C(=O)N2 ZINC000002348781 554160298 /nfs/dbraw/zinc/16/02/98/554160298.db2.gz RBSMCZFBOFEDEM-MSUUIHNZSA-N 0 0 455.337 2.187 50 0 JEAARN Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000002444429 554211922 /nfs/dbraw/zinc/21/19/22/554211922.db2.gz NCQONBCWJWMYKO-SYSFZUQMSA-N 0 0 467.909 2.434 50 0 JEAARN CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC[C@H]3CCCO3)c2=O)CCC4)cc1 ZINC000002467489 554224148 /nfs/dbraw/zinc/22/41/48/554224148.db2.gz ZCQIEIJHTUQCSA-QGZVFWFLSA-N 0 0 469.563 2.397 50 0 JEAARN CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1 ZINC000002586480 554238266 /nfs/dbraw/zinc/23/82/66/554238266.db2.gz OOXCZOZTAGOHOH-UHFFFAOYSA-N 0 0 456.571 2.230 50 0 aggregator JEAARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c1 ZINC000002618437 554242743 /nfs/dbraw/zinc/24/27/43/554242743.db2.gz FGQUWHWZYOSRBY-UHFFFAOYSA-N 0 0 493.719 2.011 50 0 JEAARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1 ZINC000002618514 554243065 /nfs/dbraw/zinc/24/30/65/554243065.db2.gz LRHZCQDKVODEHX-UHFFFAOYSA-N 0 0 498.561 2.306 50 0 JEAARN COCCn1c2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002620875 554245715 /nfs/dbraw/zinc/24/57/15/554245715.db2.gz OEOBDIBAGJRHBM-UHFFFAOYSA-N 0 0 490.607 2.434 50 0 JEAARN COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000002632017 554253889 /nfs/dbraw/zinc/25/38/89/554253889.db2.gz PXPXMUQDCWNLDT-UHFFFAOYSA-N 0 0 479.580 2.008 50 0 JEAARN CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn32)c(=O)[nH]c1=O ZINC000002641243 554260330 /nfs/dbraw/zinc/26/03/30/554260330.db2.gz PBVFOYPEHFZQLC-UHFFFAOYSA-N 0 0 459.576 2.133 50 0 JEAARN Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000002642301 554260939 /nfs/dbraw/zinc/26/09/39/554260939.db2.gz NOPWHSVMAICHPT-UHFFFAOYSA-N 0 0 458.569 2.486 50 0 JEAARN CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000002643411 554261854 /nfs/dbraw/zinc/26/18/54/554261854.db2.gz BUXXOPXBPGBSNH-FQEVSTJZSA-N 0 0 475.954 2.181 50 0 JEAARN COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(OC)c1 ZINC000002656482 554271683 /nfs/dbraw/zinc/27/16/83/554271683.db2.gz HWOWNTQQRNKLTE-UHFFFAOYSA-N 0 0 463.508 2.073 50 0 JEAARN O=C(Cc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002660384 554274262 /nfs/dbraw/zinc/27/42/62/554274262.db2.gz ANGKYJPRJXORDT-UHFFFAOYSA-N 0 0 475.954 2.440 50 0 JEAARN COc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1 ZINC000002691809 554287926 /nfs/dbraw/zinc/28/79/26/554287926.db2.gz ITYZJQMXIOQWNQ-UYAOXDASSA-N 0 0 475.592 2.357 50 0 JEAARN COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1OC ZINC000002712606 554298080 /nfs/dbraw/zinc/29/80/80/554298080.db2.gz HRYACVOYKLYKJK-UHFFFAOYSA-N 0 0 473.486 2.492 50 0 JEAARN Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(F)c(F)c(F)c(F)c3F)C2)cnn1C ZINC000002732173 554316156 /nfs/dbraw/zinc/31/61/56/554316156.db2.gz BMIUOWKELIXMFZ-SECBINFHSA-N 0 0 452.405 2.463 50 0 JEAARN CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)CN2c3ccccc3C(=O)C2=O)nc1C ZINC000002751081 554326126 /nfs/dbraw/zinc/32/61/26/554326126.db2.gz RHDUZSNQJWYSEF-AWEZNQCLSA-N 0 0 459.480 2.118 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccc(O)cc1 ZINC000002782922 554342832 /nfs/dbraw/zinc/34/28/32/554342832.db2.gz NRNLLNXJXCNZCU-JAORQVBISA-N 0 0 466.563 2.337 50 0 JEAARN Cn1ncc(Br)c1C(=O)N(C(=O)c1c(Br)cnn1C)C1=NCCS1 ZINC000002787391 554345191 /nfs/dbraw/zinc/34/51/91/554345191.db2.gz CBIAGUVFIIORGK-UHFFFAOYSA-N 0 0 476.154 2.064 50 0 JEAARN CCn1cc(NC(=O)c2cc3ncc(Br)cn3n2)c(C(=O)NCc2ccco2)n1 ZINC000002791754 554347115 /nfs/dbraw/zinc/34/71/15/554347115.db2.gz XRTJPDGYAIPRCL-UHFFFAOYSA-N 0 0 458.276 2.484 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002800551 554353038 /nfs/dbraw/zinc/35/30/38/554353038.db2.gz XNLDGVAEOYWAOC-OBXYEHHASA-N 0 0 452.536 2.023 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)C2)cn1 ZINC000002802267 554353643 /nfs/dbraw/zinc/35/36/43/554353643.db2.gz SHZVQJCEMHTGNM-INIZCTEOSA-N 0 0 462.963 2.358 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nn(Cc4ccccc4F)cc3Cl)C2)cn1 ZINC000002806364 554357117 /nfs/dbraw/zinc/35/71/17/554357117.db2.gz LNMUFFADSADQMU-HNNXBMFYSA-N 0 0 480.953 2.497 50 0 JEAARN COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C ZINC000002859685 554386468 /nfs/dbraw/zinc/38/64/68/554386468.db2.gz INMXVRSRERUEEY-UHFFFAOYSA-N 0 0 469.523 2.271 50 0 JEAARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccco4)o3)cc2)CC1 ZINC000002870417 554395273 /nfs/dbraw/zinc/39/52/73/554395273.db2.gz UKGPFDWITNBRNS-UHFFFAOYSA-N 0 0 463.541 2.142 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1 ZINC000002876968 554399017 /nfs/dbraw/zinc/39/90/17/554399017.db2.gz MBBBDFMPPFLXTJ-UHFFFAOYSA-N 0 0 451.976 2.459 50 0 JEAARN COc1cc([C@@H]2c3cc4c(cc3O[C@]3(OC)COC(=O)[C@H]23)OCO4)cc(OC)c1OC(C)=O ZINC000005941939 554496932 /nfs/dbraw/zinc/49/69/32/554496932.db2.gz NCPWTKPCODRISL-ZRCGQRJVSA-N 0 0 458.419 2.398 50 0 JEAARN CCCn1c(CCC(=O)Nc2nnc(CC)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000006153160 554512460 /nfs/dbraw/zinc/51/24/60/554512460.db2.gz KAVIHZNVXCHJBK-UHFFFAOYSA-N 0 0 492.627 2.452 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000006237856 554520314 /nfs/dbraw/zinc/52/03/14/554520314.db2.gz MZHFWKVNAXJFHJ-IMEWXKHHSA-N 0 0 480.542 2.434 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000006461686 554542417 /nfs/dbraw/zinc/54/24/17/554542417.db2.gz KNDMRRHXZHFMAJ-LAFOYAEKSA-N 0 0 479.945 2.408 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O ZINC000006529113 554548918 /nfs/dbraw/zinc/54/89/18/554548918.db2.gz YCQLBAXKRYVAFV-UHFFFAOYSA-N 0 0 479.606 2.478 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000006552954 554551462 /nfs/dbraw/zinc/55/14/62/554551462.db2.gz USJGTTUSPFXJPT-UHFFFAOYSA-N 0 0 475.567 2.207 50 0 JEAARN CCN(CC)C(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 ZINC000008430488 554583463 /nfs/dbraw/zinc/58/34/63/554583463.db2.gz JXYGVEWHCAVSSX-UHFFFAOYSA-N 0 0 450.557 2.472 50 0 JEAARN CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OC ZINC000008583434 554601244 /nfs/dbraw/zinc/60/12/44/554601244.db2.gz USFHYLYUKQCRQK-UHFFFAOYSA-N 0 0 453.605 2.399 50 0 JEAARN O=C(CSc1nc2ccccc2c(Nc2ccccc2)n1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000008750867 554653008 /nfs/dbraw/zinc/65/30/08/554653008.db2.gz AZIWHUSNHUWZIL-OAHLLOKOSA-N 0 0 471.564 2.478 50 0 JEAARN O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000008751312 554653471 /nfs/dbraw/zinc/65/34/71/554653471.db2.gz CMLJSTIYLPKBQO-UHFFFAOYSA-N 0 0 471.329 2.350 50 0 JEAARN CC(C)CN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000008753237 554655061 /nfs/dbraw/zinc/65/50/61/554655061.db2.gz VYGONRQOKHOJLP-INIZCTEOSA-N 0 0 475.596 2.285 50 0 JEAARN COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000008762267 554661882 /nfs/dbraw/zinc/66/18/82/554661882.db2.gz JSXRMPIBRXNXDC-LBPRGKRZSA-N 0 0 453.904 2.025 50 0 JEAARN O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008770244 554670550 /nfs/dbraw/zinc/67/05/50/554670550.db2.gz CJKHEIYNXBGSEF-UHFFFAOYSA-N 0 0 470.906 2.452 50 0 JEAARN Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C ZINC000008772548 554672269 /nfs/dbraw/zinc/67/22/69/554672269.db2.gz JNZZCNHSBPATDC-WMLDXEAASA-N 0 0 494.639 2.102 50 0 JEAARN NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(N2CCCC2)cc1 ZINC000008779732 554677072 /nfs/dbraw/zinc/67/70/72/554677072.db2.gz ZPUKULRIPJUUCI-UHFFFAOYSA-N 0 0 472.567 2.188 50 0 JEAARN CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000008790602 554684064 /nfs/dbraw/zinc/68/40/64/554684064.db2.gz FVWWFMQCZSVIQM-IYCJUYGXSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCCCCC3)C2)cc1OC ZINC000008811194 554692147 /nfs/dbraw/zinc/69/21/47/554692147.db2.gz YRKKVTVILFXIDZ-LJQANCHMSA-N 0 0 453.605 2.195 50 0 JEAARN COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OC ZINC000008811614 554692792 /nfs/dbraw/zinc/69/27/92/554692792.db2.gz GIRVOUUAAVHTTF-UHFFFAOYSA-N 0 0 453.605 2.051 50 0 JEAARN O=C(c1cnc2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1O)N1CCC2(CC1)OCCO2 ZINC000008813185 554695412 /nfs/dbraw/zinc/69/54/12/554695412.db2.gz ICSNJVNGEMOLAR-UHFFFAOYSA-N 0 0 487.509 2.447 50 0 JEAARN COc1cc(C(=O)OCC(=O)NC(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000008824835 554712359 /nfs/dbraw/zinc/71/23/59/554712359.db2.gz IRDRNGPRJWWJKE-UHFFFAOYSA-N 0 0 461.446 2.243 50 0 JEAARN C[C@@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(-n2ccnc2)cc1 ZINC000008826017 554714998 /nfs/dbraw/zinc/71/49/98/554714998.db2.gz JKILFULARWTXMO-CQSZACIVSA-N 0 0 471.564 2.072 50 0 JEAARN COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)CNC(=O)c1cccs1 ZINC000008848866 554746659 /nfs/dbraw/zinc/74/66/59/554746659.db2.gz IVIWKOMGYJZCGR-UHFFFAOYSA-N 0 0 454.346 2.024 50 0 JEAARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC1CC1 ZINC000008851543 554748383 /nfs/dbraw/zinc/74/83/83/554748383.db2.gz BMTFSZGVXMOADL-GFCCVEGCSA-N 0 0 462.480 2.049 50 0 JEAARN CCN(C(=O)CSc1nc2cc(Cl)cnc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008862403 554760383 /nfs/dbraw/zinc/76/03/83/554760383.db2.gz GTMMWFMSFXUISX-UHFFFAOYSA-N 0 0 485.957 2.237 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008868503 554762165 /nfs/dbraw/zinc/76/21/65/554762165.db2.gz ZBUWNXAKKFSIIE-HNNXBMFYSA-N 0 0 489.978 2.282 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008868496 554762243 /nfs/dbraw/zinc/76/22/43/554762243.db2.gz GYEGLNMPMHNVEY-INIZCTEOSA-N 0 0 486.015 2.452 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1 ZINC000008879228 554774774 /nfs/dbraw/zinc/77/47/74/554774774.db2.gz OPCSZSCYGOCTPL-IOUIBGKWSA-N 0 0 462.502 2.065 50 0 biogenic JEAARN COc1ccc(Br)cc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 ZINC000008882414 554777389 /nfs/dbraw/zinc/77/73/89/554777389.db2.gz ZZDPSQPDXIYEQT-UHFFFAOYSA-N 0 0 469.405 2.425 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nnc(-c4ccc(C(C)C)cc4)n3)CC2)cc1 ZINC000008883931 554778688 /nfs/dbraw/zinc/77/86/88/554778688.db2.gz NVPGZOIQAKGAPL-UHFFFAOYSA-N 0 0 468.583 2.305 50 0 JEAARN Cc1ccc(NC(=O)[C@H](C)Sc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000008898709 554789379 /nfs/dbraw/zinc/78/93/79/554789379.db2.gz UNTVINYYWZPINE-INIZCTEOSA-N 0 0 479.628 2.453 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1 ZINC000008910375 554800361 /nfs/dbraw/zinc/80/03/61/554800361.db2.gz XATHVMDYEIWACN-OAHLLOKOSA-N 0 0 496.545 2.310 50 0 JEAARN Cc1cc(NC(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n(-c2ccccc2)n1 ZINC000008924075 554821336 /nfs/dbraw/zinc/82/13/36/554821336.db2.gz YRZHVOLRUYIQMQ-UHFFFAOYSA-N 0 0 472.571 2.121 50 0 JEAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCSc2ccc(Cl)cc2)cc1 ZINC000008938187 554830945 /nfs/dbraw/zinc/83/09/45/554830945.db2.gz MLUHJYMPZYXXSF-UHFFFAOYSA-N 0 0 456.973 2.378 50 0 JEAARN CC(C)CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000008942126 554832108 /nfs/dbraw/zinc/83/21/08/554832108.db2.gz WANOVRZWETVQHA-AWEZNQCLSA-N 0 0 458.005 2.491 50 0 JEAARN CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2O1 ZINC000008943739 554832755 /nfs/dbraw/zinc/83/27/55/554832755.db2.gz CJIMYSRYLLHQSX-LJQANCHMSA-N 0 0 462.483 2.218 50 0 JEAARN CCN(C(=O)CN1C(=O)N[C@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000008966275 554842293 /nfs/dbraw/zinc/84/22/93/554842293.db2.gz SUAQWEITONNLQL-PXDATVDWSA-N 0 0 483.590 2.134 50 0 JEAARN O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000008981730 554847035 /nfs/dbraw/zinc/84/70/35/554847035.db2.gz SVWWZTVNNLFLFO-UHFFFAOYSA-N 0 0 453.568 2.013 50 0 JEAARN CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000008987051 554849705 /nfs/dbraw/zinc/84/97/05/554849705.db2.gz HCHIYGBOQKREMK-HSZRJFAPSA-N 0 0 453.451 2.386 50 0 JEAARN CCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3 ZINC000009003940 554859901 /nfs/dbraw/zinc/85/99/01/554859901.db2.gz UPMMYQXQGNLOAV-LBPRGKRZSA-N 0 0 455.627 2.094 50 0 JEAARN O=S(=O)(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009005309 554860168 /nfs/dbraw/zinc/86/01/68/554860168.db2.gz DYTRJRZEXDEGIW-NRFANRHFSA-N 0 0 460.533 2.346 50 0 JEAARN Cn1c2nc3n(cc(-c4ccc(NC[C@H]5CCCO5)cc4)n3C[C@H]3CCCO3)c2c(=O)n(C)c1=O ZINC000009015373 554865739 /nfs/dbraw/zinc/86/57/39/554865739.db2.gz CDZBQMCNFIHXDK-RTBURBONSA-N 0 0 478.553 2.123 50 0 JEAARN COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC ZINC000009033969 554868314 /nfs/dbraw/zinc/86/83/14/554868314.db2.gz YAOAQWBKBNLBRG-FYSMJZIKSA-N 0 0 484.505 2.240 50 0 biogenic JEAARN CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(C[C@@H]1COc3ccccc3O1)C2=O ZINC000009054074 554873571 /nfs/dbraw/zinc/87/35/71/554873571.db2.gz PIWSHQUHLPJJDD-IVZQSRNASA-N 0 0 452.492 2.028 50 0 JEAARN CCN(C(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000009054344 554873895 /nfs/dbraw/zinc/87/38/95/554873895.db2.gz VMNWAHWDIUPMHE-NVXWUHKLSA-N 0 0 475.596 2.498 50 0 JEAARN CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCc4ccccn4)CC3=O)cc2)CC1 ZINC000009095641 554893468 /nfs/dbraw/zinc/89/34/68/554893468.db2.gz QJURZFAXJMKDND-GOSISDBHSA-N 0 0 456.568 2.172 50 0 JEAARN COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1 ZINC000009117143 554906121 /nfs/dbraw/zinc/90/61/21/554906121.db2.gz YEGSGYALYXQWSB-MRXNPFEDSA-N 0 0 471.579 2.320 50 0 JEAARN COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCc5ccco5)n4n3)CC2)c1 ZINC000009118779 554908911 /nfs/dbraw/zinc/90/89/11/554908911.db2.gz MMIXKFUYUQFFOX-UHFFFAOYSA-N 0 0 461.526 2.302 50 0 JEAARN COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O ZINC000009119594 554910945 /nfs/dbraw/zinc/91/09/45/554910945.db2.gz BJHDRZOXOIJDQF-ZIAGYGMSSA-N 0 0 476.580 2.371 50 0 JEAARN CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 ZINC000009124505 554915933 /nfs/dbraw/zinc/91/59/33/554915933.db2.gz ZBVGQQXAHXNCSB-UHFFFAOYSA-N 0 0 459.506 2.468 50 0 JEAARN CCCn1c2nc(C(C)C)nc(SCC(=O)NC(=O)c3ccc(OC)cc3)c2c(=O)n(C)c1=O ZINC000009125866 554918899 /nfs/dbraw/zinc/91/88/99/554918899.db2.gz YFDKDEQTERXWOZ-UHFFFAOYSA-N 0 0 485.566 2.081 50 0 JEAARN Cc1c(NC(=O)COC(=O)CNC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000009126149 554919576 /nfs/dbraw/zinc/91/95/76/554919576.db2.gz NDRKBAUYSCFRSM-UHFFFAOYSA-N 0 0 456.886 2.050 50 0 JEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl ZINC000009126225 554919815 /nfs/dbraw/zinc/91/98/15/554919815.db2.gz PWHTVZTYIWXPKZ-SFHVURJKSA-N 0 0 456.973 2.459 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)NCc1ccco1 ZINC000009126235 554919820 /nfs/dbraw/zinc/91/98/20/554919820.db2.gz CYEPLZCNPSBLAE-UHFFFAOYSA-N 0 0 464.569 2.079 50 0 JEAARN COc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 ZINC000009126949 554921481 /nfs/dbraw/zinc/92/14/81/554921481.db2.gz JVUWBBOYYUMWQU-UHFFFAOYSA-N 0 0 474.583 2.367 50 0 JEAARN O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000009127182 554922116 /nfs/dbraw/zinc/92/21/16/554922116.db2.gz VNQTVBOKKPKXGQ-MOPGFXCFSA-N 0 0 476.624 2.432 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000009128148 554924357 /nfs/dbraw/zinc/92/43/57/554924357.db2.gz QULIBMNMHWJBER-UHFFFAOYSA-N 0 0 474.535 2.372 50 0 JEAARN C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1 ZINC000009128308 554925026 /nfs/dbraw/zinc/92/50/26/554925026.db2.gz XSSOQMPDACWODQ-HOTGVXAUSA-N 0 0 480.612 2.354 50 0 JEAARN C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1 ZINC000009128309 554925050 /nfs/dbraw/zinc/92/50/50/554925050.db2.gz XSSOQMPDACWODQ-HZPDHXFCSA-N 0 0 480.612 2.354 50 0 JEAARN C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000009128441 554925276 /nfs/dbraw/zinc/92/52/76/554925276.db2.gz XODBVFQBIUWZFI-NSHDSACASA-N 0 0 499.998 2.228 50 0 JEAARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000009128398 554925295 /nfs/dbraw/zinc/92/52/95/554925295.db2.gz BNIPYHIBHGQVCK-UHFFFAOYSA-N 0 0 490.969 2.056 50 0 JEAARN O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1cccc(Cl)c1)N1CCN(c2ccccc2)CC1 ZINC000009129101 554926762 /nfs/dbraw/zinc/92/67/62/554926762.db2.gz OZJLTYVILBFNNA-FQEVSTJZSA-N 0 0 455.946 2.411 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O ZINC000009129602 554928107 /nfs/dbraw/zinc/92/81/07/554928107.db2.gz FFYLGMDELVNAOH-UHFFFAOYSA-N 0 0 474.926 2.159 50 0 JEAARN Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NC[C@H]1CCCO1)n2C ZINC000009153663 554943679 /nfs/dbraw/zinc/94/36/79/554943679.db2.gz FTULTOMHKYVMED-LJQANCHMSA-N 0 0 460.534 2.307 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2ccco2)c1 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CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000009594105 555409933 /nfs/dbraw/zinc/40/99/33/555409933.db2.gz BCIBKKWRXSTQDF-RDPSFJRHSA-N 0 0 469.563 2.060 50 0 JEAARN CN(C)[C@H](CNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N(C)C)c1)c1ccco1 ZINC000009595060 555411651 /nfs/dbraw/zinc/41/16/51/555411651.db2.gz BRUKGWFIXJVMSZ-VQTJNVASSA-N 0 0 474.583 2.487 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)N(C)Cc1ccco1 ZINC000009595368 555411892 /nfs/dbraw/zinc/41/18/92/555411892.db2.gz UGTVELLQFKSNSW-UHFFFAOYSA-N 0 0 478.596 2.421 50 0 JEAARN CCCCn1c2nc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)n(CC)c2c(=O)[nH]c1=O ZINC000009683482 555411901 /nfs/dbraw/zinc/41/19/01/555411901.db2.gz FQGBEKZLKDRAAJ-UHFFFAOYSA-N 0 0 465.558 2.186 50 0 JEAARN Cc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1 ZINC000009683839 555412401 /nfs/dbraw/zinc/41/24/01/555412401.db2.gz TZAWGNZDWOUSBL-INIZCTEOSA-N 0 0 480.912 2.366 50 0 JEAARN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)OC[C@H](C(=O)N1CCOCC1)O2 ZINC000009683785 555412427 /nfs/dbraw/zinc/41/24/27/555412427.db2.gz NAVFFRBSKRZVKY-LJQANCHMSA-N 0 0 452.916 2.448 50 0 JEAARN COc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OCC(=O)N1CCOCC1 ZINC000009684355 555413035 /nfs/dbraw/zinc/41/30/35/555413035.db2.gz UVZGUYOJXLXCHJ-UHFFFAOYSA-N 0 0 482.942 2.242 50 0 JEAARN Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1S(=O)(=O)N(C)C ZINC000009689902 555417099 /nfs/dbraw/zinc/41/70/99/555417099.db2.gz KPMZBRCYRKFJOF-IRXDYDNUSA-N 0 0 495.623 2.296 50 0 JEAARN Cc1nn(CC(=O)N2CC[C@H](C)Sc3ccccc32)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000009691101 555417903 /nfs/dbraw/zinc/41/79/03/555417903.db2.gz MLLBXSZAMMTGII-HNNXBMFYSA-N 0 0 464.613 2.438 50 0 JEAARN CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C1=O)O[C@H](C)C2 ZINC000009691380 555418214 /nfs/dbraw/zinc/41/82/14/555418214.db2.gz RFJBPJNUIZIVFG-PVPMGCCUSA-N 0 0 495.532 2.263 50 0 JEAARN CCCn1c(=O)[nH]nc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009691831 555418484 /nfs/dbraw/zinc/41/84/84/555418484.db2.gz HDQZQSRZUYENCA-UHFFFAOYSA-N 0 0 459.981 2.150 50 0 JEAARN CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)c(OC)c2)C(=O)C1=O ZINC000009599701 555420175 /nfs/dbraw/zinc/42/01/75/555420175.db2.gz CBGKYLNPULIKJI-NRFANRHFSA-N 0 0 494.548 2.081 50 0 JEAARN CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CCCC2 ZINC000009599717 555420370 /nfs/dbraw/zinc/42/03/70/555420370.db2.gz MVANVRROQBNEDK-UHFFFAOYSA-N 0 0 463.581 2.260 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c(C)c1 ZINC000009600383 555423234 /nfs/dbraw/zinc/42/32/34/555423234.db2.gz QDMMYRGMBKCKCT-IBGZPJMESA-N 0 0 479.986 2.045 50 0 JEAARN CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009694086 555424351 /nfs/dbraw/zinc/42/43/51/555424351.db2.gz KKRITSZWMXMMTO-LJQANCHMSA-N 0 0 477.587 2.482 50 0 JEAARN O=C(COC(=O)Cc1cn2ccsc2n1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009702649 555427493 /nfs/dbraw/zinc/42/74/93/555427493.db2.gz FDYABTXVORETIY-UHFFFAOYSA-N 0 0 462.553 2.295 50 0 JEAARN CCOC(=O)N1CCN(C(=O)Cn2c3ccccc3nc2S(=O)(=O)Cc2ccccc2)CC1 ZINC000009707435 555430263 /nfs/dbraw/zinc/43/02/63/555430263.db2.gz BCAIDBFPWBKJFC-UHFFFAOYSA-N 0 0 470.551 2.311 50 0 JEAARN Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)ccc1F ZINC000009708514 555433139 /nfs/dbraw/zinc/43/31/39/555433139.db2.gz GJMKFWKZWOCOTK-UHFFFAOYSA-N 0 0 454.545 2.336 50 0 JEAARN COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(-c4nnnn4C4CC4)c3)C2=O)cc1 ZINC000009709297 555433961 /nfs/dbraw/zinc/43/39/61/555433961.db2.gz GHMAUKCZRXTDOI-HSZRJFAPSA-N 0 0 461.482 2.089 50 0 JEAARN CCCCn1c2ncn(Cc3ccco3)c2c(=O)n(Cc2cc(=O)n3ccc(C)cc3n2)c1=O ZINC000009711888 555434613 /nfs/dbraw/zinc/43/46/13/555434613.db2.gz RCQGKWUSBGMGKH-UHFFFAOYSA-N 0 0 460.494 2.166 50 0 JEAARN CN(CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000009608384 555435789 /nfs/dbraw/zinc/43/57/89/555435789.db2.gz GZQMLHJPOGLDJD-UHFFFAOYSA-N 0 0 476.986 2.194 50 0 JEAARN O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)N1CCN(C(=O)c2cccs2)CC1 ZINC000009608535 555436013 /nfs/dbraw/zinc/43/60/13/555436013.db2.gz QHDNAGIPVXYBHK-QGZVFWFLSA-N 0 0 456.568 2.053 50 0 JEAARN CCOC(=O)c1c(NC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CCN(C(C)=O)C2 ZINC000009712728 555437672 /nfs/dbraw/zinc/43/76/72/555437672.db2.gz VDCYEFAHLIPXGP-UHFFFAOYSA-N 0 0 450.538 2.485 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1 ZINC000009713095 555438334 /nfs/dbraw/zinc/43/83/34/555438334.db2.gz JKMKONIJBRENMN-UHFFFAOYSA-N 0 0 456.528 2.488 50 0 JEAARN O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009714242 555442643 /nfs/dbraw/zinc/44/26/43/555442643.db2.gz CHXPEHVXNPCPPL-DEOSSOPVSA-N 0 0 482.562 2.193 50 0 JEAARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)NC(N)=O)ccc2N2CCCC2)cc1 ZINC000009612433 555445574 /nfs/dbraw/zinc/44/55/74/555445574.db2.gz WJZSSHSMKLEZOV-AWEZNQCLSA-N 0 0 461.544 2.092 50 0 JEAARN Cc1ccc(CN2C[C@H](C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2=O)cc1 ZINC000009612541 555445830 /nfs/dbraw/zinc/44/58/30/555445830.db2.gz XDJRKRZMVSKMCM-HXUWFJFHSA-N 0 0 471.579 2.312 50 0 JEAARN O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccncc1 ZINC000009715305 555447253 /nfs/dbraw/zinc/44/72/53/555447253.db2.gz ZDPFAFMGTCBHGX-SFHVURJKSA-N 0 0 464.975 2.101 50 0 JEAARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000009717124 555451152 /nfs/dbraw/zinc/45/11/52/555451152.db2.gz NRZHZMYJABKMRN-UHFFFAOYSA-N 0 0 460.531 2.124 50 0 JEAARN COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 ZINC000009615173 555452372 /nfs/dbraw/zinc/45/23/72/555452372.db2.gz IRSZXQJXEXSIPR-UHFFFAOYSA-N 0 0 496.593 2.321 50 0 JEAARN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc(-c2ccccc2)on1 ZINC000009616563 555453889 /nfs/dbraw/zinc/45/38/89/555453889.db2.gz GOWAVTIHISSKJD-UHFFFAOYSA-N 0 0 498.561 2.451 50 0 JEAARN COc1cc2c(cc1OC)n(CC(=O)Nc1ccc(C)cc1)c(=O)n(C[C@@H]1CCCO1)c2=O ZINC000009617415 555454870 /nfs/dbraw/zinc/45/48/70/555454870.db2.gz IEJZUVFJBCLVCP-KRWDZBQOSA-N 0 0 453.495 2.307 50 0 JEAARN CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000009628403 555457619 /nfs/dbraw/zinc/45/76/19/555457619.db2.gz ZMTAWRPXVZTNSM-SFHVURJKSA-N 0 0 494.610 2.129 50 0 JEAARN CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009725934 555459253 /nfs/dbraw/zinc/45/92/53/555459253.db2.gz ANUGLTYNQNZDSE-UHFFFAOYSA-N 0 0 461.584 2.495 50 0 JEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009631674 555461021 /nfs/dbraw/zinc/46/10/21/555461021.db2.gz DVYRTPDKBZKYHS-UHFFFAOYSA-N 0 0 493.607 2.134 50 0 JEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)nc(C)n3n2)cc1 ZINC000009727954 555462006 /nfs/dbraw/zinc/46/20/06/555462006.db2.gz VCSTYOAHOSCFRR-UHFFFAOYSA-N 0 0 476.512 2.363 50 0 JEAARN CCCn1c(N)c(C(=O)CSC2=N[C@H](C(C)C)C(=O)N2c2ccc(C)cc2)c(=O)n(C)c1=O ZINC000009632521 555463883 /nfs/dbraw/zinc/46/38/83/555463883.db2.gz BSLRFZDAOSZHTQ-GOSISDBHSA-N 0 0 471.583 2.191 50 0 JEAARN CCn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009730846 555466650 /nfs/dbraw/zinc/46/66/50/555466650.db2.gz GHFXMBKHGNNSHT-UHFFFAOYSA-N 0 0 486.550 2.377 50 0 JEAARN COc1ccc(Br)cc1-c1nc2c([nH]c(=O)n2-c2ccc3c(c2)OCO3)c(C(N)=O)n1 ZINC000009739553 555471171 /nfs/dbraw/zinc/47/11/71/555471171.db2.gz MREDIUANWCRJEC-UHFFFAOYSA-N 0 0 484.266 2.375 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000009741106 555472450 /nfs/dbraw/zinc/47/24/50/555472450.db2.gz QSYFVERUHDDMBA-XMMPIXPASA-N 0 0 482.606 2.098 50 0 JEAARN COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@]12c1ccccc1N(CC(C)C)C2=O ZINC000009742903 555474648 /nfs/dbraw/zinc/47/46/48/555474648.db2.gz RRDQFYUVLAQLSG-XGCWNURASA-N 0 0 493.560 2.360 50 0 JEAARN O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccs1 ZINC000009744072 555475781 /nfs/dbraw/zinc/47/57/81/555475781.db2.gz KSTDVSBZCLPBDZ-INIZCTEOSA-N 0 0 453.561 2.253 50 0 JEAARN COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000009745099 555476547 /nfs/dbraw/zinc/47/65/47/555476547.db2.gz OZKMUEDOYYDLJF-HXUWFJFHSA-N 0 0 473.595 2.370 50 0 JEAARN C[C@@H](CNC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21)c1ccccc1 ZINC000009745437 555476707 /nfs/dbraw/zinc/47/67/07/555476707.db2.gz MUPASDMNOBXOTO-SFHVURJKSA-N 0 0 450.543 2.320 50 0 JEAARN Cc1cccc(N2CCN(C(=O)CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1C ZINC000009745324 555476736 /nfs/dbraw/zinc/47/67/36/555476736.db2.gz QTRVSCWPSBCDLN-UHFFFAOYSA-N 0 0 488.629 2.488 50 0 JEAARN COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000009745459 555476756 /nfs/dbraw/zinc/47/67/56/555476756.db2.gz CJHHHXVOYDJHPE-GOSISDBHSA-N 0 0 475.567 2.392 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(OC)c2)cc1 ZINC000009745644 555476975 /nfs/dbraw/zinc/47/69/75/555476975.db2.gz FDKKLIBNHOLDTG-SFHVURJKSA-N 0 0 475.567 2.392 50 0 JEAARN COc1ccccc1CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000009746678 555478477 /nfs/dbraw/zinc/47/84/77/555478477.db2.gz MFHAJAJRHHYQRC-SFHVURJKSA-N 0 0 479.624 2.165 50 0 JEAARN Cc1ccn2c(=O)cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc2c1 ZINC000009746956 555478784 /nfs/dbraw/zinc/47/87/84/555478784.db2.gz VTNNZTOMJPUVIO-UHFFFAOYSA-N 0 0 499.574 2.366 50 0 JEAARN O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1F ZINC000009747239 555479253 /nfs/dbraw/zinc/47/92/53/555479253.db2.gz UVGHGLGEUGWEHU-INIZCTEOSA-N 0 0 453.561 2.253 50 0 JEAARN CCOc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 ZINC000013521436 555485949 /nfs/dbraw/zinc/48/59/49/555485949.db2.gz PNVVZFZJGDIYAQ-UHFFFAOYSA-N 0 0 486.550 2.221 50 0 JEAARN CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000009764198 555489876 /nfs/dbraw/zinc/48/98/76/555489876.db2.gz VRBJYOILWYPUQC-JOCHJYFZSA-N 0 0 491.997 2.341 50 0 JEAARN CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009764218 555490077 /nfs/dbraw/zinc/49/00/77/555490077.db2.gz USFIPJWYNBDOQC-HSZRJFAPSA-N 0 0 489.569 2.135 50 0 JEAARN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O ZINC000009777944 555496162 /nfs/dbraw/zinc/49/61/62/555496162.db2.gz SWNOYBRTYNPUNF-NRFANRHFSA-N 0 0 460.943 2.153 50 0 JEAARN COc1cccc([C@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1 ZINC000009780615 555500017 /nfs/dbraw/zinc/50/00/17/555500017.db2.gz RXJWFQNESPXGGA-GYCJOSAFSA-N 0 0 452.511 2.326 50 0 JEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c1 ZINC000009781141 555501104 /nfs/dbraw/zinc/50/11/04/555501104.db2.gz SREQUWGGTBLVPD-HSZRJFAPSA-N 0 0 470.551 2.049 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COCc1nc2ccccc2s1 ZINC000009782754 555503783 /nfs/dbraw/zinc/50/37/83/555503783.db2.gz QBEGUWKXLCBPHP-UHFFFAOYSA-N 0 0 477.564 2.481 50 0 JEAARN COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c(OC)c1 ZINC000013567077 555503961 /nfs/dbraw/zinc/50/39/61/555503961.db2.gz GWDIVZVVXMGLTO-UHFFFAOYSA-N 0 0 450.513 2.051 50 0 JEAARN CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)c1 ZINC000009787049 555505304 /nfs/dbraw/zinc/50/53/04/555505304.db2.gz JRBDHPMDYNRVLY-HNNXBMFYSA-N 0 0 457.508 2.278 50 0 JEAARN CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000009787014 555505323 /nfs/dbraw/zinc/50/53/23/555505323.db2.gz YGBIDDKZXPBKBW-HNNXBMFYSA-N 0 0 457.508 2.278 50 0 JEAARN CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)nn1 ZINC000009787101 555505461 /nfs/dbraw/zinc/50/54/61/555505461.db2.gz MFVXJLDBMMJJCV-UHFFFAOYSA-N 0 0 474.564 2.440 50 0 JEAARN COc1ccc2c(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)cc(=O)oc2c1 ZINC000009787346 555505484 /nfs/dbraw/zinc/50/54/84/555505484.db2.gz SGKFTKIUBMOWLO-UHFFFAOYSA-N 0 0 456.476 2.364 50 0 JEAARN Cc1ccc(-c2nnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)o2)cc1 ZINC000009789215 555507643 /nfs/dbraw/zinc/50/76/43/555507643.db2.gz JHEDREUOIZFOSW-UHFFFAOYSA-N 0 0 498.561 2.282 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(CN2CCCC2=O)c1 ZINC000009789216 555507705 /nfs/dbraw/zinc/50/77/05/555507705.db2.gz JNTIUSISNGMHJR-UHFFFAOYSA-N 0 0 473.551 2.091 50 0 JEAARN COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1cnn(C)c1C)CC2 ZINC000019839561 555508217 /nfs/dbraw/zinc/50/82/17/555508217.db2.gz JILOMZKYKIYKMF-UHFFFAOYSA-N 0 0 456.568 2.418 50 0 JEAARN Cc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000009792485 555511046 /nfs/dbraw/zinc/51/10/46/555511046.db2.gz ZNLZHVFPVWJKMB-UHFFFAOYSA-N 0 0 498.634 2.085 50 0 JEAARN O=S(=O)(c1ccc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nc1)N1CCCC1 ZINC000009793469 555511942 /nfs/dbraw/zinc/51/19/42/555511942.db2.gz FDWKAFXUMXHYHU-UHFFFAOYSA-N 0 0 483.637 2.179 50 0 JEAARN COCCCNC(=O)Cn1c2cc(OC)c(OC)cc2c(=O)n(Cc2ccccc2Cl)c1=O ZINC000013573889 555512432 /nfs/dbraw/zinc/51/24/32/555512432.db2.gz UZWURFYKFGYKAH-UHFFFAOYSA-N 0 0 475.929 2.035 50 0 JEAARN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009795472 555513149 /nfs/dbraw/zinc/51/31/49/555513149.db2.gz CAXWPKFRLCGQCJ-UHFFFAOYSA-N 0 0 468.535 2.338 50 0 JEAARN CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000009798289 555515198 /nfs/dbraw/zinc/51/51/98/555515198.db2.gz MFOYJPOSGQWQLP-KRWDZBQOSA-N 0 0 470.551 2.043 50 0 JEAARN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(F)cc2F)c1 ZINC000009807261 555519504 /nfs/dbraw/zinc/51/95/04/555519504.db2.gz RNVKDOSAQQVXPN-INIZCTEOSA-N 0 0 451.495 2.490 50 0 JEAARN COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3CCNC(=O)C3)c(Cl)cc2Cl)cc1 ZINC000009813341 555521045 /nfs/dbraw/zinc/52/10/45/555521045.db2.gz FXLZZPSWSQHPGQ-UHFFFAOYSA-N 0 0 486.377 2.095 50 0 JEAARN COC(=O)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009829426 555527957 /nfs/dbraw/zinc/52/79/57/555527957.db2.gz JSSRVGJUHKFVDW-UHFFFAOYSA-N 0 0 459.462 2.412 50 0 JEAARN COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC ZINC000013593074 555528136 /nfs/dbraw/zinc/52/81/36/555528136.db2.gz VBIGVQXCPYVYKS-UHFFFAOYSA-N 0 0 475.567 2.250 50 0 JEAARN CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCCO1 ZINC000013609317 555532905 /nfs/dbraw/zinc/53/29/05/555532905.db2.gz ZIZTVCUYRSIGRF-ZSDSOXJFSA-N 0 0 457.527 2.190 50 0 JEAARN O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000019898282 555533793 /nfs/dbraw/zinc/53/37/93/555533793.db2.gz MUVGXUJNQCAFPF-ZEQRLZLVSA-N 0 0 492.528 2.450 50 0 JEAARN CCCN(C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009834739 555538993 /nfs/dbraw/zinc/53/89/93/555538993.db2.gz JRCRYLDLNYHLGG-NRFANRHFSA-N 0 0 489.576 2.267 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3cccc(OC)c3)C2)cc1 ZINC000013625381 555539019 /nfs/dbraw/zinc/53/90/19/555539019.db2.gz XRWBGUHIOMAQRJ-IRXDYDNUSA-N 0 0 475.567 2.248 50 0 JEAARN CCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009834736 555539072 /nfs/dbraw/zinc/53/90/72/555539072.db2.gz JRCRYLDLNYHLGG-OAQYLSRUSA-N 0 0 489.576 2.267 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000019912882 555539122 /nfs/dbraw/zinc/53/91/22/555539122.db2.gz XIKPLSPYVNBTMY-YWFITGJYSA-N 0 0 454.504 2.409 50 0 JEAARN C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)C1 ZINC000019925898 555541562 /nfs/dbraw/zinc/54/15/62/555541562.db2.gz NESLDGGGZOJLOV-IYBDPMFKSA-N 0 0 451.618 2.378 50 0 JEAARN C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009837970 555542333 /nfs/dbraw/zinc/54/23/33/555542333.db2.gz XKEMWUHSBBJMOL-INIZCTEOSA-N 0 0 494.591 2.449 50 0 JEAARN C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009839530 555543504 /nfs/dbraw/zinc/54/35/04/555543504.db2.gz LGPDTCWOJJKRLR-INIZCTEOSA-N 0 0 484.538 2.021 50 0 JEAARN COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)Cc1ccccc1 ZINC000019928995 555545451 /nfs/dbraw/zinc/54/54/51/555545451.db2.gz OVYWSRJKGZKDPQ-UHFFFAOYSA-N 0 0 451.976 2.314 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)c1 ZINC000009851051 555554065 /nfs/dbraw/zinc/55/40/65/555554065.db2.gz XYTRJRFBXLGXHW-UHFFFAOYSA-N 0 0 489.536 2.128 50 0 JEAARN Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000009851412 555554274 /nfs/dbraw/zinc/55/42/74/555554274.db2.gz HXEWPLCOOVYMJE-UHFFFAOYSA-N 0 0 465.597 2.493 50 0 JEAARN O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000009854943 555555259 /nfs/dbraw/zinc/55/52/59/555555259.db2.gz OZUWFXQVQJRNSW-UHFFFAOYSA-N 0 0 494.591 2.210 50 0 JEAARN CC1(C)CC(=O)c2cc(C(=O)N3CCN(CCO)CC3)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000019940080 555558229 /nfs/dbraw/zinc/55/82/29/555558229.db2.gz GPXONAQDNOJZDS-UHFFFAOYSA-N 0 0 457.958 2.396 50 0 JEAARN COc1ccc(OC)c(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000019944548 555562721 /nfs/dbraw/zinc/56/27/21/555562721.db2.gz JMTNQBKWNPIGLE-UHFFFAOYSA-N 0 0 479.541 2.261 50 0 JEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)N1CCN(c2ccccc2OC)CC1 ZINC000009907313 555564259 /nfs/dbraw/zinc/56/42/59/555564259.db2.gz JWVKJAHDCMRPHB-FQEVSTJZSA-N 0 0 453.539 2.025 50 0 JEAARN Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1 ZINC000019973677 555576319 /nfs/dbraw/zinc/57/63/19/555576319.db2.gz WNHHDFPAYMIDSZ-UHFFFAOYSA-N 0 0 464.642 2.258 50 0 JEAARN COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000013688722 555582195 /nfs/dbraw/zinc/58/21/95/555582195.db2.gz RZRSNVXZZRHZGY-GOSISDBHSA-N 0 0 457.508 2.208 50 0 JEAARN C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000009983790 555583064 /nfs/dbraw/zinc/58/30/64/555583064.db2.gz NUPGBNIKNYEDLJ-BKMJKUGQSA-N 0 0 495.601 2.158 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cn4cncn4)cc3)CC2)cc1 ZINC000013689449 555583162 /nfs/dbraw/zinc/58/31/62/555583162.db2.gz WRUMYMLPHHCABH-UHFFFAOYSA-N 0 0 455.540 2.374 50 0 JEAARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCO3)C2=O ZINC000009985512 555584439 /nfs/dbraw/zinc/58/44/39/555584439.db2.gz VUCHTYZUJGNOJS-FATZIPQQSA-N 0 0 459.499 2.076 50 0 JEAARN O=C(CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)NCc1ccncc1 ZINC000013691721 555586097 /nfs/dbraw/zinc/58/60/97/555586097.db2.gz XHRZCXVRYLEWNZ-UHFFFAOYSA-N 0 0 462.554 2.056 50 0 JEAARN CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3CC(=O)N2CCOCC2)CO1 ZINC000013692150 555586850 /nfs/dbraw/zinc/58/68/50/555586850.db2.gz HLKXWBNVSUNXOK-UHFFFAOYSA-N 0 0 493.589 2.407 50 0 JEAARN CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 ZINC000009992846 555587656 /nfs/dbraw/zinc/58/76/56/555587656.db2.gz GSVXIEZFKSYAGF-XMMPIXPASA-N 0 0 475.509 2.297 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)NC3CCCCCC3)CC2)cc1 ZINC000013693287 555587989 /nfs/dbraw/zinc/58/79/89/555587989.db2.gz RQRMAQICEAEUSQ-UHFFFAOYSA-N 0 0 451.589 2.051 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 ZINC000009995990 555589282 /nfs/dbraw/zinc/58/92/82/555589282.db2.gz MKDVGXKOAJWKGU-INIZCTEOSA-N 0 0 464.588 2.149 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](SCCOc2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000010013403 555594797 /nfs/dbraw/zinc/59/47/97/555594797.db2.gz QAYVFEVYNMKKJT-VJFDXUIRSA-N 0 0 498.550 2.190 50 0 biogenic JEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000010021425 555596459 /nfs/dbraw/zinc/59/64/59/555596459.db2.gz GGKUXAKJUOVEIH-UHFFFAOYSA-N 0 0 493.607 2.134 50 0 JEAARN CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CCC(=O)N1CCOCC1 ZINC000010022376 555598300 /nfs/dbraw/zinc/59/83/00/555598300.db2.gz HHHNIVAAXGGTRU-UHFFFAOYSA-N 0 0 454.545 2.244 50 0 JEAARN CC(C)CN(C(=O)CN1CCC[C@H]1c1cccn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000010022510 555598368 /nfs/dbraw/zinc/59/83/68/555598368.db2.gz UXOIYPONZKDDEM-NRFANRHFSA-N 0 0 478.597 2.332 50 0 JEAARN COC(=O)c1ccc(Cn2nnc3c(sc4nc(N5CCOCC5)c5c(c43)CCC5)c2=O)o1 ZINC000013723259 555598718 /nfs/dbraw/zinc/59/87/18/555598718.db2.gz RIUYHCJZYXMOGC-UHFFFAOYSA-N 0 0 467.507 2.154 50 0 JEAARN COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1Cl ZINC000013723991 555599353 /nfs/dbraw/zinc/59/93/53/555599353.db2.gz QFEFIEPIHLHSKX-GFCCVEGCSA-N 0 0 458.945 2.140 50 0 JEAARN CCN(CCc1ccncc1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C ZINC000013727133 555601199 /nfs/dbraw/zinc/60/11/99/555601199.db2.gz JXBLJSSBZMBXQT-UHFFFAOYSA-N 0 0 465.597 2.346 50 0 JEAARN O=C([C@H]1CN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCCCC1 ZINC000010037176 555603325 /nfs/dbraw/zinc/60/33/25/555603325.db2.gz UYEDNSIEGVGUIN-XMMPIXPASA-N 0 0 485.606 2.488 50 0 JEAARN Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000010076441 555615142 /nfs/dbraw/zinc/61/51/42/555615142.db2.gz DILBAPNIUOQLJE-UHFFFAOYSA-N 0 0 450.568 2.437 50 0 JEAARN CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OCCOC)[C@]12c1ccccc1NC2=O ZINC000013774909 555615465 /nfs/dbraw/zinc/61/54/65/555615465.db2.gz UFKMGWRADKQWLJ-VWLOTQADSA-N 0 0 464.474 2.241 50 0 JEAARN O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000010090411 555617305 /nfs/dbraw/zinc/61/73/05/555617305.db2.gz UKQCTVFZFZNTSI-UHFFFAOYSA-N 0 0 478.983 2.153 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1 ZINC000010097399 555617681 /nfs/dbraw/zinc/61/76/81/555617681.db2.gz RDKRJESLUVAYLB-QGZVFWFLSA-N 0 0 464.569 2.018 50 0 JEAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CCNc1ccc(Cl)cc1 ZINC000010108981 555618809 /nfs/dbraw/zinc/61/88/09/555618809.db2.gz YQBWMCNYYOIGGG-UHFFFAOYSA-N 0 0 463.929 2.424 50 0 JEAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CCNc1ccccc1Cl ZINC000010108972 555618846 /nfs/dbraw/zinc/61/88/46/555618846.db2.gz AQVAGBSAIQHRFE-UHFFFAOYSA-N 0 0 463.929 2.424 50 0 JEAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CCNc1cccc(Cl)c1 ZINC000010108984 555618858 /nfs/dbraw/zinc/61/88/58/555618858.db2.gz IPJKKRADIYQIPX-UHFFFAOYSA-N 0 0 463.929 2.424 50 0 JEAARN Nn1c(SCC(=O)NC(=O)NCCc2cccs2)nnc1-c1ccc(OC(F)F)cc1 ZINC000020057513 555620414 /nfs/dbraw/zinc/62/04/14/555620414.db2.gz QXVDNJCQJQYMAF-UHFFFAOYSA-N 0 0 468.511 2.482 50 0 JEAARN O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1 ZINC000020069582 555626660 /nfs/dbraw/zinc/62/66/60/555626660.db2.gz ZBFHUPLBNQMLES-IBGZPJMESA-N 0 0 464.787 2.319 50 0 JEAARN COc1ccccc1CNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 ZINC000020103531 555635633 /nfs/dbraw/zinc/63/56/33/555635633.db2.gz PICIXCIOYYYGHJ-UHFFFAOYSA-N 0 0 454.552 2.168 50 0 JEAARN Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000010139561 555636503 /nfs/dbraw/zinc/63/65/03/555636503.db2.gz OJQJYPNBLLTRSE-UHFFFAOYSA-N 0 0 460.494 2.304 50 0 JEAARN COc1ccc(CNC(=O)CNC(=S)N(CCCN2CCOCC2)Cc2cccs2)cc1 ZINC000020107518 555641105 /nfs/dbraw/zinc/64/11/05/555641105.db2.gz NRIREJJVGMEVOB-UHFFFAOYSA-N 0 0 476.668 2.472 50 0 JEAARN 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COc1ccc(-n2c(=O)c3c(nc2SCC(=O)NC[C@H]2CCCO2)CCS3)cc1OC ZINC000012140688 555919197 /nfs/dbraw/zinc/91/91/97/555919197.db2.gz IEYZBBPOOXBBCW-CQSZACIVSA-N 0 0 463.581 2.285 50 0 JEAARN CN(C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)[C@@H]1CCOC1 ZINC000012149149 555920988 /nfs/dbraw/zinc/92/09/88/555920988.db2.gz WCASZNWDXOYJRX-CJFMBICVSA-N 0 0 451.523 2.185 50 0 JEAARN COc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc(OCC(N)=O)cc3)n2)cc1 ZINC000015670215 555925428 /nfs/dbraw/zinc/92/54/28/555925428.db2.gz RMSYZKUDMAOQMZ-IBGZPJMESA-N 0 0 485.504 2.380 50 0 JEAARN COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)ccc1OCC(N)=O ZINC000015670373 555926030 /nfs/dbraw/zinc/92/60/30/555926030.db2.gz GIJKVOZKTUXBSV-QGZVFWFLSA-N 0 0 485.504 2.380 50 0 JEAARN O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)N(Cc1ccncc1)C[C@@H]1CCCO1 ZINC000012152629 555926593 /nfs/dbraw/zinc/92/65/93/555926593.db2.gz BYVDZERYIOTKQW-FQEVSTJZSA-N 0 0 463.494 2.467 50 0 JEAARN 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ZINC000023432243 556056117 /nfs/dbraw/zinc/05/61/17/556056117.db2.gz YXBXSBCBULWLAC-UHFFFAOYSA-N 0 0 458.469 2.169 50 0 JEAARN CCCCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000015883575 556058478 /nfs/dbraw/zinc/05/84/78/556058478.db2.gz VVDVXGANOOMDEW-UHFFFAOYSA-N 0 0 456.524 2.434 50 0 JEAARN CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)c2cc(C)nc(Cl)c2)CC1 ZINC000023438872 556059090 /nfs/dbraw/zinc/05/90/90/556059090.db2.gz NYUSMOCFDIEOBD-UHFFFAOYSA-N 0 0 471.949 2.248 50 0 JEAARN O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 ZINC000015884003 556059322 /nfs/dbraw/zinc/05/93/22/556059322.db2.gz KBLDGRUMJJMEFC-KRWDZBQOSA-N 0 0 486.511 2.051 50 0 JEAARN COc1cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000015883998 556059337 /nfs/dbraw/zinc/05/93/37/556059337.db2.gz RTZHOFPOVYXGFB-UHFFFAOYSA-N 0 0 493.499 2.338 50 0 JEAARN COc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)COc3ccccc3F)CC2)cc1 ZINC000015884055 556059813 /nfs/dbraw/zinc/05/98/13/556059813.db2.gz VJLHWZFVPFUAQK-UHFFFAOYSA-N 0 0 463.473 2.086 50 0 JEAARN Cc1ccc(-n2nnc3c2ncnc3N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000015884124 556059988 /nfs/dbraw/zinc/05/99/88/556059988.db2.gz NBYDQTRXYRBYOK-UHFFFAOYSA-N 0 0 453.503 2.169 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1 ZINC000015884135 556060021 /nfs/dbraw/zinc/06/00/21/556060021.db2.gz UEOCMPPUTKBSOX-UHFFFAOYSA-N 0 0 453.503 2.169 50 0 JEAARN C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@H]12 ZINC000015894164 556061297 /nfs/dbraw/zinc/06/12/97/556061297.db2.gz LSRIMIMKYMVJJN-OHKPBMLXSA-N 0 0 462.458 2.448 50 0 biogenic JEAARN C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@@H]12 ZINC000015894166 556061321 /nfs/dbraw/zinc/06/13/21/556061321.db2.gz LSRIMIMKYMVJJN-OMDRVRHCSA-N 0 0 462.458 2.448 50 0 biogenic JEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1=O ZINC000012567390 556066312 /nfs/dbraw/zinc/06/63/12/556066312.db2.gz FSSIRBLWRSIARZ-AREMUKBSSA-N 0 0 499.531 2.016 50 0 JEAARN Cc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C ZINC000015919213 556066471 /nfs/dbraw/zinc/06/64/71/556066471.db2.gz FPYKNVAVBNYUAS-UHFFFAOYSA-N 0 0 472.611 2.085 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 ZINC000012568504 556069012 /nfs/dbraw/zinc/06/90/12/556069012.db2.gz AREJJNFSCTURGF-VWLOTQADSA-N 0 0 498.605 2.117 50 0 JEAARN Cc1nc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)o2)cs1 ZINC000012568495 556069043 /nfs/dbraw/zinc/06/90/43/556069043.db2.gz AQGQZPZKQOEEAM-UHFFFAOYSA-N 0 0 497.599 2.190 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000015925205 556069810 /nfs/dbraw/zinc/06/98/10/556069810.db2.gz RGTJUAYZOKGTDD-UHFFFAOYSA-N 0 0 479.624 2.172 50 0 JEAARN COC(=O)C1CCN(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)CC1 ZINC000012569176 556070898 /nfs/dbraw/zinc/07/08/98/556070898.db2.gz PIYYFJWGEOJYNF-UHFFFAOYSA-N 0 0 458.565 2.343 50 0 JEAARN C[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012569187 556071010 /nfs/dbraw/zinc/07/10/10/556071010.db2.gz FVZYLHOSSWGFLB-HNNXBMFYSA-N 0 0 494.643 2.180 50 0 JEAARN C[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012569189 556071067 /nfs/dbraw/zinc/07/10/67/556071067.db2.gz XGDCFWFPKGZFGH-HNNXBMFYSA-N 0 0 488.591 2.074 50 0 JEAARN CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000015934800 556072005 /nfs/dbraw/zinc/07/20/05/556072005.db2.gz QUYGSOUXGGPONM-UHFFFAOYSA-N 0 0 468.558 2.311 50 0 JEAARN O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012576343 556076081 /nfs/dbraw/zinc/07/60/81/556076081.db2.gz LETZAJVHYPOBPA-LBPRGKRZSA-N 0 0 457.537 2.395 50 0 JEAARN Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 ZINC000015941721 556076913 /nfs/dbraw/zinc/07/69/13/556076913.db2.gz ASNGULRVFUGOMP-UHFFFAOYSA-N 0 0 457.552 2.086 50 0 JEAARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCCO3)C2=O ZINC000023539226 556077516 /nfs/dbraw/zinc/07/75/16/556077516.db2.gz XNQVGTNNBMOZHU-IZHWHUGBSA-N 0 0 473.526 2.466 50 0 JEAARN COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21 ZINC000015942688 556077569 /nfs/dbraw/zinc/07/75/69/556077569.db2.gz IPVIMXODZXLDKF-UHFFFAOYSA-N 0 0 465.487 2.474 50 0 JEAARN COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)C2)c(OC)c1 ZINC000015942397 556077630 /nfs/dbraw/zinc/07/76/30/556077630.db2.gz PFTGOAFEKIGZFE-SCTDSRPQSA-N 0 0 453.605 2.255 50 0 JEAARN CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn32)cc1OCC ZINC000015943788 556079756 /nfs/dbraw/zinc/07/97/56/556079756.db2.gz LYVOQGCRJYSIRF-UHFFFAOYSA-N 0 0 468.558 2.050 50 0 JEAARN CC(C)OCCCNC(=O)Cn1c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2oc1=O ZINC000015943826 556079818 /nfs/dbraw/zinc/07/98/18/556079818.db2.gz JODUNCKNXXLEEC-CALCHBBNSA-N 0 0 467.588 2.192 50 0 JEAARN C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000023601738 556079951 /nfs/dbraw/zinc/07/99/51/556079951.db2.gz WYSPTXWFJVYELR-ZDUSSCGKSA-N 0 0 494.574 2.080 50 0 JEAARN COCCNC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000012584195 556081643 /nfs/dbraw/zinc/08/16/43/556081643.db2.gz IULQQCRZIBATFU-UHFFFAOYSA-N 0 0 455.536 2.062 50 0 JEAARN CCC1CCC2(CC1)NC(=O)N(CN(C)CC(=O)Nc1ccc(N3CCOCC3)cc1)C2=O ZINC000012585547 556083024 /nfs/dbraw/zinc/08/30/24/556083024.db2.gz SHAFFTSUKMQOEJ-UHFFFAOYSA-N 0 0 457.575 2.242 50 0 JEAARN COc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000012586904 556084015 /nfs/dbraw/zinc/08/40/15/556084015.db2.gz XXKREYOEROLKKJ-UHFFFAOYSA-N 0 0 481.958 2.128 50 0 JEAARN CCOC(=O)C1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)CC1 ZINC000023702197 556084258 /nfs/dbraw/zinc/08/42/58/556084258.db2.gz OAWASRRVKPPCBG-HXUWFJFHSA-N 0 0 466.332 2.018 50 0 JEAARN O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000012588202 556084970 /nfs/dbraw/zinc/08/49/70/556084970.db2.gz KGNJVSWJHJFLDR-UHFFFAOYSA-N 0 0 458.945 2.147 50 0 JEAARN C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O ZINC000023717439 556085012 /nfs/dbraw/zinc/08/50/12/556085012.db2.gz DHYNXDMDLVIUNA-XDHUDOTRSA-N 0 0 484.988 2.466 50 0 JEAARN CCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012590376 556086354 /nfs/dbraw/zinc/08/63/54/556086354.db2.gz ICKVQVGUDVWNRV-UHFFFAOYSA-N 0 0 483.579 2.159 50 0 JEAARN COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)[C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 ZINC000023844518 556090824 /nfs/dbraw/zinc/09/08/24/556090824.db2.gz BWJOTWIBRHAPIS-FQEVSTJZSA-N 0 0 471.579 2.026 50 0 JEAARN Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000023845401 556091500 /nfs/dbraw/zinc/09/15/00/556091500.db2.gz CPCADGBRWQTAGB-HSZRJFAPSA-N 0 0 474.464 2.461 50 0 JEAARN O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000023865577 556094099 /nfs/dbraw/zinc/09/40/99/556094099.db2.gz NVSRYUDLKLOZIY-HXUWFJFHSA-N 0 0 463.625 2.339 50 0 JEAARN CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)CC2)c(F)c1 ZINC000023866210 556094424 /nfs/dbraw/zinc/09/44/24/556094424.db2.gz WJSDADRSLSENMR-XMMPIXPASA-N 0 0 468.485 2.304 50 0 JEAARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1 ZINC000023866430 556094805 /nfs/dbraw/zinc/09/48/05/556094805.db2.gz ROTKLWKFZGIBDM-UHFFFAOYSA-N 0 0 473.599 2.168 50 0 JEAARN CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023935280 556101775 /nfs/dbraw/zinc/10/17/75/556101775.db2.gz FEJRNDWROCQGGY-UHFFFAOYSA-N 0 0 459.572 2.248 50 0 JEAARN O=C(CCN1C(=O)CSc2ccccc21)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000012692171 556102333 /nfs/dbraw/zinc/10/23/33/556102333.db2.gz ICTUPVHATAVDAF-HXUWFJFHSA-N 0 0 467.547 2.168 50 0 JEAARN Cc1ccc(Cn2ncc3c2nc(C)cc3C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000023955649 556103929 /nfs/dbraw/zinc/10/39/29/556103929.db2.gz GSBDYDXMYWKTKF-FQEVSTJZSA-N 0 0 467.595 2.041 50 0 JEAARN O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 ZINC000023956059 556104552 /nfs/dbraw/zinc/10/45/52/556104552.db2.gz WJGMPHXUYRPHPL-UHFFFAOYSA-N 0 0 462.553 2.466 50 0 JEAARN COc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1 ZINC000023967670 556107323 /nfs/dbraw/zinc/10/73/23/556107323.db2.gz GDTRZCWFKIXLDS-UHFFFAOYSA-N 0 0 486.550 2.413 50 0 JEAARN Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016009795 556108516 /nfs/dbraw/zinc/10/85/16/556108516.db2.gz CQMXSNBQIVWRQK-SAQZZPNQSA-N 0 0 487.343 2.098 50 0 JEAARN CC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(C)C ZINC000023979766 556109679 /nfs/dbraw/zinc/10/96/79/556109679.db2.gz BMSQKCIHNMTPTI-INIZCTEOSA-N 0 0 469.913 2.352 50 0 JEAARN COc1cc(C)c(CN2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1OC ZINC000023990175 556114391 /nfs/dbraw/zinc/11/43/91/556114391.db2.gz RBLAILGXARVUEI-UHFFFAOYSA-N 0 0 472.586 2.301 50 0 JEAARN CCCCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CC(N)=O)N[C@@]32c3ccc(C)c(C)c3NC2=O)cc1 ZINC000016025554 556116426 /nfs/dbraw/zinc/11/64/26/556116426.db2.gz VUIIPJCPWZTCIA-JXPGZLFOSA-N 0 0 474.561 2.446 50 0 biogenic JEAARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCOc3ccc(Cl)cc3)C2=O)cc1OC ZINC000024045389 556117965 /nfs/dbraw/zinc/11/79/65/556117965.db2.gz OAHGQNXCXZRXSP-QFIPXVFZSA-N 0 0 461.902 2.319 50 0 JEAARN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016033760 556117993 /nfs/dbraw/zinc/11/79/93/556117993.db2.gz BDQOOIWUMIKDSI-SAQZZPNQSA-N 0 0 487.343 2.098 50 0 JEAARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016033761 556118114 /nfs/dbraw/zinc/11/81/14/556118114.db2.gz BDQOOIWUMIKDSI-VGHKVXAASA-N 0 0 487.343 2.098 50 0 JEAARN COc1ccc(-c2csc(NC(=O)CN3CCN(c4ncnc5c4cnn5C)CC3)n2)cc1 ZINC000012860078 556118874 /nfs/dbraw/zinc/11/88/74/556118874.db2.gz KTPMRNPIPZWTGS-UHFFFAOYSA-N 0 0 464.555 2.256 50 0 JEAARN O=S(=O)(NN=c1ccc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc(OC(F)(F)F)cc1 ZINC000024102054 556121592 /nfs/dbraw/zinc/12/15/92/556121592.db2.gz ZLZMFDFYDFKIDK-UHFFFAOYSA-N 0 0 480.490 2.460 50 0 JEAARN O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC(=O)NCc1ccccc1 ZINC000016043607 556123113 /nfs/dbraw/zinc/12/31/13/556123113.db2.gz AEODSSKRXRYIFV-UHFFFAOYSA-N 0 0 484.500 2.038 50 0 JEAARN C[C@@H]1CSC(N(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccc(Cl)cc2)=N1 ZINC000012879293 556123148 /nfs/dbraw/zinc/12/31/48/556123148.db2.gz YLKWHSZOPSYLHI-IUODEOHRSA-N 0 0 468.988 2.330 50 0 JEAARN O=C([O-])CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000012884405 556123973 /nfs/dbraw/zinc/12/39/73/556123973.db2.gz PNCPJPIDFFSVIQ-HMSHQKHKSA-N 0 0 467.909 2.168 50 0 biogenic JEAARN CCn1c2ccccc2n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=O ZINC000012907377 556126170 /nfs/dbraw/zinc/12/61/70/556126170.db2.gz UFBBHBVMNQYXHK-UHFFFAOYSA-N 0 0 476.986 2.400 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)NC(=O)N[C@H]1CC ZINC000024196844 556126575 /nfs/dbraw/zinc/12/65/75/556126575.db2.gz LPUBXQJIQKNUKH-INIZCTEOSA-N 0 0 499.973 2.190 50 0 JEAARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000012910136 556128828 /nfs/dbraw/zinc/12/88/28/556128828.db2.gz NAJCOCDUVSQNOG-FOIQADDNSA-N 0 0 462.524 2.331 50 0 JEAARN COc1ccc(CN2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)cc1 ZINC000024308976 556128930 /nfs/dbraw/zinc/12/89/30/556128930.db2.gz MQKXGKFJOZSHHK-UHFFFAOYSA-N 0 0 468.373 2.063 50 0 JEAARN CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 ZINC000012910254 556129165 /nfs/dbraw/zinc/12/91/65/556129165.db2.gz GRAURRKTIKIUKD-UHFFFAOYSA-N 0 0 476.574 2.251 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000024471865 556132071 /nfs/dbraw/zinc/13/20/71/556132071.db2.gz CQZIHFSDCCAICN-GOSISDBHSA-N 0 0 471.645 2.441 50 0 JEAARN O=C1C(=O)N(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1 ZINC000012917341 556136469 /nfs/dbraw/zinc/13/64/69/556136469.db2.gz PHWWKYLFNJYATE-HXUWFJFHSA-N 0 0 459.568 2.315 50 0 JEAARN COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)NCCCN1CCOCC1 ZINC000024601646 556137968 /nfs/dbraw/zinc/13/79/68/556137968.db2.gz ZGUIRXGBBPLDJN-UHFFFAOYSA-N 0 0 453.605 2.148 50 0 JEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 ZINC000024606582 556138806 /nfs/dbraw/zinc/13/88/06/556138806.db2.gz IFWIOIRIVVFPAP-AWEZNQCLSA-N 0 0 466.537 2.361 50 0 JEAARN CCn1c2ccccc2n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1=O ZINC000012921528 556140251 /nfs/dbraw/zinc/14/02/51/556140251.db2.gz JFZOJYRFWQUPFI-UHFFFAOYSA-N 0 0 476.986 2.400 50 0 JEAARN O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000012922578 556141372 /nfs/dbraw/zinc/14/13/72/556141372.db2.gz CABXLTBUPMTNLU-UHFFFAOYSA-N 0 0 461.927 2.140 50 0 JEAARN O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000012922484 556141394 /nfs/dbraw/zinc/14/13/94/556141394.db2.gz RGYIJKFKGNSPEI-UHFFFAOYSA-N 0 0 450.517 2.403 50 0 JEAARN CCCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 ZINC000012923577 556142159 /nfs/dbraw/zinc/14/21/59/556142159.db2.gz SYTZFMVLTRASRS-UHFFFAOYSA-N 0 0 471.377 2.250 50 0 JEAARN CS(=O)(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000012924109 556142531 /nfs/dbraw/zinc/14/25/31/556142531.db2.gz YVHVAUMDRHURHW-UHFFFAOYSA-N 0 0 460.936 2.029 50 0 JEAARN CCOC(=O)N1CCN(CCS(=O)(=O)c2c(F)c(F)nc(N3CCCC[C@H]3C)c2F)CC1 ZINC000024616788 556142569 /nfs/dbraw/zinc/14/25/69/556142569.db2.gz UEQCHAKIDWRUGC-CQSZACIVSA-N 0 0 478.537 2.426 50 0 JEAARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1 ZINC000012924780 556143082 /nfs/dbraw/zinc/14/30/82/556143082.db2.gz DOMOBIGHCVHWPB-UHFFFAOYSA-N 0 0 499.977 2.178 50 0 JEAARN CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H]2CCSc3ccc(F)cc32)c1 ZINC000024654689 556143969 /nfs/dbraw/zinc/14/39/69/556143969.db2.gz DHTVNYIUBDMJJB-QGZVFWFLSA-N 0 0 451.545 2.159 50 0 JEAARN COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)NC(C)C)c3)CC2)c1 ZINC000024664610 556144739 /nfs/dbraw/zinc/14/47/39/556144739.db2.gz YWWNCUNAHSZVGZ-UHFFFAOYSA-N 0 0 461.584 2.349 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000012926988 556145216 /nfs/dbraw/zinc/14/52/16/556145216.db2.gz OVJOUENPWUYVSK-UHFFFAOYSA-N 0 0 474.564 2.026 50 0 JEAARN CCOC(=O)C1=C(COC(=O)C2CCN(c3ncnc4sc(C)c(C)c43)CC2)NC(=O)NC1 ZINC000012928870 556146353 /nfs/dbraw/zinc/14/63/53/556146353.db2.gz NIFUZLDBMJCEBK-UHFFFAOYSA-N 0 0 473.555 2.198 50 0 JEAARN O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1 ZINC000012930078 556147306 /nfs/dbraw/zinc/14/73/06/556147306.db2.gz PQCRCRKRMIQYGH-UHFFFAOYSA-N 0 0 491.361 2.491 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1 ZINC000012934055 556149994 /nfs/dbraw/zinc/14/99/94/556149994.db2.gz FJNDWCPWUFZFGC-UHFFFAOYSA-N 0 0 459.515 2.103 50 0 JEAARN CC[C@@H](c1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)N(C)C ZINC000024762679 556152098 /nfs/dbraw/zinc/15/20/98/556152098.db2.gz AFBKBOWXKNANFW-ROUUACIJSA-N 0 0 465.645 2.077 50 0 JEAARN Cc1sc2nc(CS[C@@H](C)C(=O)N3CCN(c4cc(C)nc5ncnn54)CC3)[nH]c(=O)c2c1C ZINC000024768508 556153236 /nfs/dbraw/zinc/15/32/36/556153236.db2.gz BLVDZRSWVDLGQZ-HNNXBMFYSA-N 0 0 498.638 2.318 50 0 JEAARN C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000024773854 556154126 /nfs/dbraw/zinc/15/41/26/556154126.db2.gz OCDDNUWNXBLVNO-QZTJIDSGSA-N 0 0 495.532 2.218 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1cnc2sccc2c1=O ZINC000024773696 556154159 /nfs/dbraw/zinc/15/41/59/556154159.db2.gz CUDWBCWCWRZFSO-UHFFFAOYSA-N 0 0 460.581 2.468 50 0 JEAARN COCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(=O)[nH]c1=O ZINC000024783851 556155588 /nfs/dbraw/zinc/15/55/88/556155588.db2.gz QNKUGZYJVZTTLN-UHFFFAOYSA-N 0 0 474.543 2.097 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000012943503 556155891 /nfs/dbraw/zinc/15/58/91/556155891.db2.gz XIDNXGCAFONYTA-UHFFFAOYSA-N 0 0 481.578 2.343 50 0 JEAARN CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cc[nH]n4)c3)cc2)CC1 ZINC000024886057 556162127 /nfs/dbraw/zinc/16/21/27/556162127.db2.gz SVNONWLTZYQHMN-UHFFFAOYSA-N 0 0 453.524 2.182 50 0 JEAARN O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)SC(=Cc2ccccc2)C1=O ZINC000012972812 556164384 /nfs/dbraw/zinc/16/43/84/556164384.db2.gz QRHUMUIGEZBGPG-SSZFMOIBSA-N 0 0 456.524 2.094 50 0 JEAARN Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1S(=O)(=O)c1cccs1 ZINC000016842487 556164501 /nfs/dbraw/zinc/16/45/01/556164501.db2.gz DUQLZNGRMSIRAF-UHFFFAOYSA-N 0 0 450.523 2.413 50 0 JEAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)C[C@H](C)O1 ZINC000012973504 556165194 /nfs/dbraw/zinc/16/51/94/556165194.db2.gz XGRZXJQCDMZTQM-GASCZTMLSA-N 0 0 476.507 2.009 50 0 JEAARN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000012973805 556165525 /nfs/dbraw/zinc/16/55/25/556165525.db2.gz MDXMEDWRYCJFPS-UHFFFAOYSA-N 0 0 485.585 2.035 50 0 JEAARN C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012973891 556165728 /nfs/dbraw/zinc/16/57/28/556165728.db2.gz IPIKQZAKCBJNOY-OXJNMPFZSA-N 0 0 459.568 2.462 50 0 JEAARN O=C(NCCCN1CCCCCC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000012975670 556167877 /nfs/dbraw/zinc/16/78/77/556167877.db2.gz DOMCSOAULOTFFB-UHFFFAOYSA-N 0 0 456.996 2.149 50 0 JEAARN Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3cc(C)on3)n2)no1 ZINC000016860385 556170430 /nfs/dbraw/zinc/17/04/30/556170430.db2.gz XWHUTWFBGULVIO-BETUJISGSA-N 0 0 471.426 2.042 50 0 JEAARN COc1cc(=O)[nH]c(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)n1 ZINC000024992519 556171171 /nfs/dbraw/zinc/17/11/71/556171171.db2.gz PMTXEQPOCIOTIH-NRFANRHFSA-N 0 0 456.524 2.443 50 0 JEAARN O=C(C[C@@H]1Sc2ccccc2NC1=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000012978766 556171485 /nfs/dbraw/zinc/17/14/85/556171485.db2.gz KKOLDTUSLFEVBK-ICSRJNTNSA-N 0 0 453.520 2.143 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)NC(=O)NC1 ZINC000012980805 556173903 /nfs/dbraw/zinc/17/39/03/556173903.db2.gz AWIMUSHNOKLPFJ-HNNXBMFYSA-N 0 0 499.545 2.113 50 0 JEAARN CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000025052726 556175271 /nfs/dbraw/zinc/17/52/71/556175271.db2.gz FMXVMDBBRFLINC-LPHOPBHVSA-N 0 0 494.591 2.068 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@H]2COc3ccccc3O2)c1 ZINC000025055695 556175745 /nfs/dbraw/zinc/17/57/45/556175745.db2.gz UMPXAPWDBMKLQY-SFHVURJKSA-N 0 0 489.594 2.124 50 0 JEAARN COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012982662 556176065 /nfs/dbraw/zinc/17/60/65/556176065.db2.gz WGVXTZTZONOZMV-OAHLLOKOSA-N 0 0 472.523 2.315 50 0 JEAARN Cn1c2ncn(CCOC(=O)c3cccc(OCc4ccc(F)cc4)c3)c2c(=O)n(C)c1=O ZINC000025078081 556178722 /nfs/dbraw/zinc/17/87/22/556178722.db2.gz LMBADTQIVWOTFZ-UHFFFAOYSA-N 0 0 452.442 2.009 50 0 JEAARN Cc1ccc2c(c1)C(=O)N(CCC(=O)OCC(=O)N1CCN(Cc3cccc(C)c3)CC1)C2=O ZINC000025085232 556179129 /nfs/dbraw/zinc/17/91/29/556179129.db2.gz SXLQLIWRBPDFAY-UHFFFAOYSA-N 0 0 463.534 2.177 50 0 JEAARN CCOC(=O)c1ccccc1NC(=O)COC(=O)CSCc1cc(=O)n2ccsc2n1 ZINC000012985864 556179698 /nfs/dbraw/zinc/17/96/98/556179698.db2.gz IMBOALRKUBQPQP-UHFFFAOYSA-N 0 0 461.521 2.348 50 0 JEAARN O=S(=O)(c1ccc(N2CCN(Cc3ccc(F)cc3Cl)CC2)nc1)N1CCOCC1 ZINC000025139231 556180358 /nfs/dbraw/zinc/18/03/58/556180358.db2.gz NMHJUMKUZQUZTP-UHFFFAOYSA-N 0 0 454.955 2.217 50 0 JEAARN Cc1cccc(-c2nnc(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)n2CC(N)=O)c1 ZINC000016929080 556180670 /nfs/dbraw/zinc/18/06/70/556180670.db2.gz ZFJIPEIQBFODPK-QGZVFWFLSA-N 0 0 467.551 2.129 50 0 JEAARN CCCn1c2ccccc2n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=O ZINC000012987129 556181210 /nfs/dbraw/zinc/18/12/10/556181210.db2.gz UYXBGJIHCJKDMG-UHFFFAOYSA-N 0 0 456.568 2.055 50 0 JEAARN O=C([C@@H]1CC(=O)Nc2cc(F)ccc21)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000012987472 556181827 /nfs/dbraw/zinc/18/18/27/556181827.db2.gz WKNQYYQHLFQLRQ-QGZVFWFLSA-N 0 0 451.907 2.438 50 0 JEAARN COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c(OC)c1 ZINC000016944541 556182326 /nfs/dbraw/zinc/18/23/26/556182326.db2.gz MVBVWKCTNRDBAY-UHFFFAOYSA-N 0 0 459.510 2.249 50 0 JEAARN CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 ZINC000016948947 556183466 /nfs/dbraw/zinc/18/34/66/556183466.db2.gz BJYRRMOODSIDTH-SFHVURJKSA-N 0 0 465.539 2.329 50 0 JEAARN COc1ccc(NC(=O)Cn2c3cccnc3c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)cc1 ZINC000016954117 556185321 /nfs/dbraw/zinc/18/53/21/556185321.db2.gz AGPGGEKHYJIRMP-UHFFFAOYSA-N 0 0 490.516 2.465 50 0 JEAARN C[C@@H]1CN(C(C)(C)CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C[C@@H](C)O1 ZINC000025148476 556187442 /nfs/dbraw/zinc/18/74/42/556187442.db2.gz BYHHOXMUOCNPFS-HUUCEWRRSA-N 0 0 483.539 2.364 50 0 JEAARN CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cnn3c2nc(C)cc3C)c(=O)[nH]c1=O ZINC000012996623 556189431 /nfs/dbraw/zinc/18/94/31/556189431.db2.gz KLLUEGSACFOLAD-UHFFFAOYSA-N 0 0 491.552 2.434 50 0 JEAARN Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000012997403 556189929 /nfs/dbraw/zinc/18/99/29/556189929.db2.gz XUOCHBMBLSNHCZ-UHFFFAOYSA-N 0 0 473.551 2.081 50 0 JEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000012998519 556191004 /nfs/dbraw/zinc/19/10/04/556191004.db2.gz KCHCOIKPIRQJMS-KRWDZBQOSA-N 0 0 469.485 2.277 50 0 JEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000012999677 556192168 /nfs/dbraw/zinc/19/21/68/556192168.db2.gz CYIIFUJFTQGTPG-UHFFFAOYSA-N 0 0 451.570 2.364 50 0 JEAARN COc1ccccc1N1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2)c2cccnc2)CC1 ZINC000016973362 556192485 /nfs/dbraw/zinc/19/24/85/556192485.db2.gz SAQPNNCNTMJUNY-DEOSSOPVSA-N 0 0 473.577 2.386 50 0 JEAARN COc1ccccc1N1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2)c2cccnc2)CC1 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O=C(NCCN1CCOCC1)c1cccn(-c2ccc(NC(=O)c3ccccc3F)cc2)c1=O ZINC000035562295 569704764 /nfs/dbraw/zinc/70/47/64/569704764.db2.gz USQMYKIFWWHBIJ-UHFFFAOYSA-N 0 0 464.497 2.291 50 0 JEAARN O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCN(c2ccc(F)cc2)CC1 ZINC000035562493 569704788 /nfs/dbraw/zinc/70/47/88/569704788.db2.gz NRIXKKPUOZJAGF-UHFFFAOYSA-N 0 0 458.515 2.464 50 0 JEAARN COc1cc2c3cnn(CC(=O)c4ccc5c(c4)N(C)C(=O)CO5)c(=O)c3n(C)c2cc1OC ZINC000079487222 569707640 /nfs/dbraw/zinc/70/76/40/569707640.db2.gz XWPJAYAYZMIELH-UHFFFAOYSA-N 0 0 462.462 2.144 50 0 JEAARN NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)s2)c1 ZINC000084379875 569709114 /nfs/dbraw/zinc/70/91/14/569709114.db2.gz CBJXAWFYPIGTLT-UHFFFAOYSA-N 0 0 459.505 2.307 50 0 JEAARN COc1ccc(CCN(Cc2ccco2)C(=O)CN(CCN2CCOCC2)C(C)=O)cc1OC ZINC000035764581 569709720 /nfs/dbraw/zinc/70/97/20/569709720.db2.gz LZSMOKZDMUFCNE-UHFFFAOYSA-N 0 0 473.570 2.049 50 0 JEAARN CC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)cc1 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569716121 /nfs/dbraw/zinc/71/61/21/569716121.db2.gz PTFCOIPEVPTKNN-ILXRZTDVSA-N 0 0 496.365 2.486 50 0 biogenic JEAARN O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2sc3c(c21)CCC3 ZINC000089769956 569719716 /nfs/dbraw/zinc/71/97/16/569719716.db2.gz QGEDLYIAARDCER-UHFFFAOYSA-N 0 0 466.535 2.258 50 0 JEAARN O=C(Cn1cnc2ccccc2c1=O)OCC[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000095481985 569724904 /nfs/dbraw/zinc/72/49/04/569724904.db2.gz PQLNUROJEZHDGS-QGZVFWFLSA-N 0 0 480.546 2.333 50 0 JEAARN O=C(c1cccs1)N1CCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035925318 569728781 /nfs/dbraw/zinc/72/87/81/569728781.db2.gz XFPYOVVAHJTEHN-UHFFFAOYSA-N 0 0 464.595 2.116 50 0 JEAARN O=C(C1CCCCC1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926276 569729528 /nfs/dbraw/zinc/72/95/28/569729528.db2.gz UDGLCGVPEQTADU-UHFFFAOYSA-N 0 0 482.604 2.460 50 0 JEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)c1C ZINC000095920471 569729764 /nfs/dbraw/zinc/72/97/64/569729764.db2.gz ZHBPIVGUIHJDJU-UHFFFAOYSA-N 0 0 454.980 2.394 50 0 JEAARN C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000095948068 569731195 /nfs/dbraw/zinc/73/11/95/569731195.db2.gz ZRJKVZWDTUYKGH-HZPDHXFCSA-N 0 0 479.537 2.393 50 0 JEAARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2)C(=O)COC ZINC000035948690 569735634 /nfs/dbraw/zinc/73/56/34/569735634.db2.gz UHWWDDIRYVHUJY-KRWDZBQOSA-N 0 0 459.524 2.276 50 0 JEAARN COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NC2CC2)N3C(=O)c2ccccc2)cc1 ZINC000096210068 569737998 /nfs/dbraw/zinc/73/79/98/569737998.db2.gz LLJCRWCNAXFAHD-JOCHJYFZSA-N 0 0 463.534 2.447 50 0 JEAARN COc1cc([C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2C(=O)N2CCOCC2)cc(OC)c1OC ZINC000096211410 569738412 /nfs/dbraw/zinc/73/84/12/569738412.db2.gz AXDTTYSIMLCVOG-RTBURBONSA-N 0 0 498.532 2.156 50 0 JEAARN CCN1C2=C(C(=O)N([C@H](C)C(=O)N3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035966475 569738564 /nfs/dbraw/zinc/73/85/64/569738564.db2.gz SHZGMTLZOZTFTH-ACJLOTCBSA-N 0 0 466.460 2.135 50 0 JEAARN COCCNC(=O)[C@H](C(C)C)N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000035966733 569738593 /nfs/dbraw/zinc/73/85/93/569738593.db2.gz IULQTWAMSLVQLG-MSOLQXFVSA-N 0 0 468.476 2.285 50 0 JEAARN CN1C2=C(C(=O)N(CCC(=O)NC[C@@H]3CCCO3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035967088 569738742 /nfs/dbraw/zinc/73/87/42/569738742.db2.gz LRGSBTQOBRICPV-KXBFYZLASA-N 0 0 466.460 2.183 50 0 JEAARN CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCCn3c(C)cc(O)cc3=O)ccc2NC1=O ZINC000096221819 569739347 /nfs/dbraw/zinc/73/93/47/569739347.db2.gz LQXJEROVNDKZCG-SFHVURJKSA-N 0 0 458.540 2.085 50 0 biogenic JEAARN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 ZINC000096357217 569740264 /nfs/dbraw/zinc/74/02/64/569740264.db2.gz PRNHOSKPOGETMF-FQEVSTJZSA-N 0 0 464.563 2.324 50 0 JEAARN COc1ccc(C(=O)N2[C@H](C(=O)NCc3ccccn3)COC23CCN(C(=O)C(C)C)CC3)cc1 ZINC000035986360 569742861 /nfs/dbraw/zinc/74/28/61/569742861.db2.gz IANYJHQAFAHKMY-QFIPXVFZSA-N 0 0 480.565 2.222 50 0 JEAARN Cc1cccc(C(=O)N2[C@H](C(=O)NC[C@H]3CCCO3)COC23CCN(C(=O)C(C)(C)C)CC3)c1 ZINC000035987123 569743392 /nfs/dbraw/zinc/74/33/92/569743392.db2.gz NMFJQHSGKPDAIM-RTWAWAEBSA-N 0 0 471.598 2.496 50 0 JEAARN CCOC(=O)c1c2cc(OC)c(Br)cc2n(C)c1CN1CCN(CCO)CC1 ZINC000096901952 569743636 /nfs/dbraw/zinc/74/36/36/569743636.db2.gz QKHSIGOGHUFURF-UHFFFAOYSA-N 0 0 454.365 2.236 50 0 JEAARN CCc1ccccc1NC(=O)CN1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000096905151 569743641 /nfs/dbraw/zinc/74/36/41/569743641.db2.gz BLRMODGISHWYNW-VWLOTQADSA-N 0 0 450.583 2.405 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1cccc(F)c1 ZINC000035989885 569743926 /nfs/dbraw/zinc/74/39/26/569743926.db2.gz KMPBXPMEGVFCLF-NRFANRHFSA-N 0 0 487.503 2.201 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc(F)c3)CC2)N1C(=O)c1cccc(OC)c1 ZINC000035990073 569744020 /nfs/dbraw/zinc/74/40/20/569744020.db2.gz OHLNLTXWHDVIMY-QFIPXVFZSA-N 0 0 499.539 2.070 50 0 JEAARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1OC ZINC000035991135 569744376 /nfs/dbraw/zinc/74/43/76/569744376.db2.gz UIXJIHVBAZKNCD-JOCHJYFZSA-N 0 0 489.569 2.492 50 0 JEAARN CCOC(=O)C1=C(CN2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000035991918 569744658 /nfs/dbraw/zinc/74/46/58/569744658.db2.gz SZNJNECFPZITTG-QFIPXVFZSA-N 0 0 458.559 2.153 50 0 JEAARN CCOC(=O)C1=C(CN2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991912 569744684 /nfs/dbraw/zinc/74/46/84/569744684.db2.gz QXAKXJAKKUCMMO-JOCHJYFZSA-N 0 0 472.586 2.399 50 0 JEAARN Cc1ccc(C(=O)c2ccccc2NC(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)cc1 ZINC000097165874 569744844 /nfs/dbraw/zinc/74/48/44/569744844.db2.gz DHQAVVWNEFMAPU-UHFFFAOYSA-N 0 0 465.531 2.259 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2C)C[C@@H]1C ZINC000035992233 569744861 /nfs/dbraw/zinc/74/48/61/569744861.db2.gz DCNQULYBRMPBRY-UWJYYQICSA-N 0 0 457.575 2.244 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(F)cc3)NC(=O)N2C)C[C@H]1C ZINC000035992258 569744905 /nfs/dbraw/zinc/74/49/05/569744905.db2.gz DQUMRKKGTKZWNH-IERDGZPVSA-N 0 0 475.565 2.465 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992295 569744941 /nfs/dbraw/zinc/74/49/41/569744941.db2.gz LVTCCFOCTRBQGH-HSZRJFAPSA-N 0 0 498.605 2.206 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccsc1 ZINC000036001567 569746001 /nfs/dbraw/zinc/74/60/01/569746001.db2.gz JFOUNOHKDFVIKQ-BEFAXECRSA-N 0 0 463.604 2.386 50 0 JEAARN COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)c1 ZINC000097943462 569746076 /nfs/dbraw/zinc/74/60/76/569746076.db2.gz YRAGBIZTGIKVRR-QFIPXVFZSA-N 0 0 461.522 2.085 50 0 JEAARN COc1ccccc1CC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(C)cc2)C3)CC1 ZINC000097943597 569746233 /nfs/dbraw/zinc/74/62/33/569746233.db2.gz LOPLAUMLIFHYLE-QHCPKHFHSA-N 0 0 475.549 2.394 50 0 JEAARN COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)c1 ZINC000097943599 569746375 /nfs/dbraw/zinc/74/63/75/569746375.db2.gz TYMXUZFKSYFSLP-QHCPKHFHSA-N 0 0 475.549 2.394 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1 ZINC000036003216 569746456 /nfs/dbraw/zinc/74/64/56/569746456.db2.gz LQLTXYLFLMUTAW-JOCHJYFZSA-N 0 0 454.571 2.453 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3F)NC(=O)N2C)C[C@H]1C ZINC000036003956 569746762 /nfs/dbraw/zinc/74/67/62/569746762.db2.gz RAIZIZZRKXQWQZ-QRWLVFNGSA-N 0 0 461.538 2.075 50 0 JEAARN COC(=O)c1c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)c(C)n1C ZINC000036006289 569747507 /nfs/dbraw/zinc/74/75/07/569747507.db2.gz NGVYFFTZZSYFLV-UHFFFAOYSA-N 0 0 459.518 2.225 50 0 JEAARN CCC(=O)N(CCOC)CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000036013023 569748381 /nfs/dbraw/zinc/74/83/81/569748381.db2.gz GWULXQYBORSEFX-UHFFFAOYSA-N 0 0 482.581 2.481 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1 ZINC000036017235 569749351 /nfs/dbraw/zinc/74/93/51/569749351.db2.gz BCKJTZIQIRSMRZ-QFIPXVFZSA-N 0 0 472.586 2.399 50 0 JEAARN COCCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)C(=S)NC(C)C ZINC000036032148 569752239 /nfs/dbraw/zinc/75/22/39/569752239.db2.gz APSRTMYAPZBKQJ-UHFFFAOYSA-N 0 0 498.671 2.243 50 0 JEAARN O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1Cl)c1cccs1 ZINC000100230290 569756012 /nfs/dbraw/zinc/75/60/12/569756012.db2.gz UDSCHJRNQONBLO-GOSISDBHSA-N 0 0 484.843 2.440 50 0 JEAARN CCNC(=S)N(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C1CC1 ZINC000036073028 569756683 /nfs/dbraw/zinc/75/66/83/569756683.db2.gz RQOOUJLXENKZHE-UHFFFAOYSA-N 0 0 484.626 2.168 50 0 JEAARN COc1ccc(C2=NN(C(=O)CN3CCC(C(N)=O)CC3)[C@H](c3ccc4c(c3)OCO4)C2)cc1 ZINC000036342424 569765736 /nfs/dbraw/zinc/76/57/36/569765736.db2.gz DSHCZWPSOZJJCA-NRFANRHFSA-N 0 0 464.522 2.299 50 0 JEAARN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)ncn(-c1cccc(C(F)(F)F)c1)c2=O ZINC000036353877 569771646 /nfs/dbraw/zinc/77/16/46/569771646.db2.gz WITGZVOMNKVOLC-CQSZACIVSA-N 0 0 451.426 2.321 50 0 JEAARN C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000100827354 569771768 /nfs/dbraw/zinc/77/17/68/569771768.db2.gz VUQOZNKUHJDTQB-JYJNAYRXSA-N 0 0 455.511 2.247 50 0 JEAARN COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)CCCC2 ZINC000100876771 569773787 /nfs/dbraw/zinc/77/37/87/569773787.db2.gz SRQTYWAXWBVYCR-LNVKXUELSA-N 0 0 459.549 2.143 50 0 JEAARN CCOC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)COc1ccc(Cl)cc1 ZINC000100877534 569773847 /nfs/dbraw/zinc/77/38/47/569773847.db2.gz FHKXDAJFRIFERW-QOCHGBHMSA-N 0 0 483.955 2.073 50 0 JEAARN CCOC(=O)Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100877378 569773886 /nfs/dbraw/zinc/77/38/86/569773886.db2.gz SBINXEYCSKBCPE-DQRAZIAOSA-N 0 0 476.532 2.197 50 0 JEAARN 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O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCCc1ccccc1 ZINC000109451435 569860603 /nfs/dbraw/zinc/86/06/03/569860603.db2.gz FDNNPGDWFCMHRV-UHFFFAOYSA-N 0 0 463.987 2.216 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3F)NC(=O)N2C)C[C@@H]1C ZINC000169679522 569869868 /nfs/dbraw/zinc/86/98/68/569869868.db2.gz RAIZIZZRKXQWQZ-MGPUTAFESA-N 0 0 461.538 2.075 50 0 JEAARN COc1cc(C(=O)N(CC(C)C)C[C@H]2CN(C[C@@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000169680447 569870419 /nfs/dbraw/zinc/87/04/19/569870419.db2.gz DWCGJVLEQLRQRE-NHCUHLMSSA-N 0 0 482.618 2.297 50 0 JEAARN COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000169680446 569870508 /nfs/dbraw/zinc/87/05/08/569870508.db2.gz DWCGJVLEQLRQRE-RTWAWAEBSA-N 0 0 482.618 2.297 50 0 JEAARN CC(=O)N[C@@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169682653 569871007 /nfs/dbraw/zinc/87/10/07/569871007.db2.gz ATDNOJRGVAVGOC-ZLOLNMDISA-N 0 0 487.505 2.013 50 0 biogenic JEAARN CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccco4)C3)c(C)cc2NC1=O ZINC000169683912 569871220 /nfs/dbraw/zinc/87/12/20/569871220.db2.gz JLACSNMNXLKHKQ-CRAIPNDOSA-N 0 0 461.540 2.415 50 0 JEAARN COc1ccc(CN2C=C(C(=O)OCc3noc(-c4ccco4)n3)C(C)=NS2(=O)=O)cc1 ZINC000169755091 569871748 /nfs/dbraw/zinc/87/17/48/569871748.db2.gz NCSQHJLYRRBPFY-UHFFFAOYSA-N 0 0 458.452 2.487 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CN2C3=C(C(=O)OC3)[C@H](c3ccc(C)cc3)NC2=O)CC1 ZINC000169757926 569871807 /nfs/dbraw/zinc/87/18/07/569871807.db2.gz AUEQBTRZIXMYAO-DEOSSOPVSA-N 0 0 476.533 2.230 50 0 JEAARN COc1ccc(CCNC(=O)CN2C3=C(C(=O)OC3)[C@H](c3ccc(C)cc3)NC2=O)cc1OC ZINC000169757918 569871811 /nfs/dbraw/zinc/87/18/11/569871811.db2.gz ODVPUFFLWRDRFH-QHCPKHFHSA-N 0 0 465.506 2.248 50 0 JEAARN O=C(NC[C@@H]1CCCO1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000169775277 569872429 /nfs/dbraw/zinc/87/24/29/569872429.db2.gz RTQVOHAVIKGMFG-PZJWPPBQSA-N 0 0 456.518 2.441 50 0 JEAARN CC(C)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000170624461 569873306 /nfs/dbraw/zinc/87/33/06/569873306.db2.gz SXWNQLYHLZEAMB-LBPRGKRZSA-N 0 0 456.330 2.238 50 0 JEAARN CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000170624471 569873343 /nfs/dbraw/zinc/87/33/43/569873343.db2.gz WUWCOQLLQAOJHM-JKSUJKDBSA-N 0 0 461.950 2.286 50 0 JEAARN C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195529461 569873488 /nfs/dbraw/zinc/87/34/88/569873488.db2.gz PPJOZKCSELEFGR-QQBOBMDFSA-N 0 0 494.610 2.484 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)CC2=O)c(OC)c1 ZINC000206250703 569874643 /nfs/dbraw/zinc/87/46/43/569874643.db2.gz YYGFMGFRBPAVNP-JLTOFOAXSA-N 0 0 478.505 2.252 50 0 JEAARN COc1ccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)cc1N1CCCCS1(=O)=O ZINC000218151899 569882973 /nfs/dbraw/zinc/88/29/73/569882973.db2.gz GPMJOOKHHODOEH-SFHVURJKSA-N 0 0 486.550 2.095 50 0 JEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(N2CC[NH+](C)CC2)c(C(=O)[O-])c1 ZINC000218209938 569883004 /nfs/dbraw/zinc/88/30/04/569883004.db2.gz KFHHIYKXBDNJCW-LJQANCHMSA-N 0 0 469.494 2.394 50 0 JEAARN C[C@@H](NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn21 ZINC000223233080 569904360 /nfs/dbraw/zinc/90/43/60/569904360.db2.gz IESGBPWHJRGNBW-BEFAXECRSA-N 0 0 459.510 2.331 50 0 JEAARN Cc1ccc(C(=O)c2ccccc2)c(NC(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)c1 ZINC000225507589 570000867 /nfs/dbraw/zinc/00/08/67/570000867.db2.gz LTXXBVWSWLSNSB-UHFFFAOYSA-N 0 0 465.531 2.259 50 0 JEAARN COc1ccc(C(=O)c2coc3ccc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc23)cc1OC ZINC000226848687 570038930 /nfs/dbraw/zinc/03/89/30/570038930.db2.gz YIYRFVWAAGUQHS-OAHLLOKOSA-N 0 0 473.503 2.363 50 0 JEAARN COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000230077744 570044555 /nfs/dbraw/zinc/04/45/55/570044555.db2.gz OCLZXJCWMNFVCV-UXHICEINSA-N 0 0 464.971 2.414 50 0 JEAARN COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000230087047 570044663 /nfs/dbraw/zinc/04/46/63/570044663.db2.gz SKIBYSXMQKQYJE-QZTJIDSGSA-N 0 0 450.944 2.372 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](SCCOc2ccccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000239338920 570050966 /nfs/dbraw/zinc/05/09/66/570050966.db2.gz LKOCTMAGJHLDOO-JFDBCFPISA-N 0 0 498.550 2.190 50 0 biogenic JEAARN CC[C@H](C)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 ZINC000239846378 570052721 /nfs/dbraw/zinc/05/27/21/570052721.db2.gz LCTHQELEZMTRTA-JEYQQASFSA-N 0 0 479.526 2.235 50 0 JEAARN CCCCN(C(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000242242296 570053644 /nfs/dbraw/zinc/05/36/44/570053644.db2.gz XTQRSQRHIHQKSE-QXAKKESOSA-N 0 0 493.564 2.052 50 0 JEAARN COC(=O)[C@@H]1c2sc(=O)[nH]c2Sc2c(O)n(-c3ccc(Br)cc3)c(O)c21 ZINC000245225731 570054894 /nfs/dbraw/zinc/05/48/94/570054894.db2.gz IVWIRFXXLFTTTL-QXEWZRGKSA-N 0 0 455.311 2.119 50 0 JEAARN C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@H]1CCCC[C@H]1C ZINC000245228337 570055368 /nfs/dbraw/zinc/05/53/68/570055368.db2.gz RIFNABSMROULLF-VCBZYWHSSA-N 0 0 456.536 2.087 50 0 JEAARN COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccco3)CC2)cc1 ZINC000245247826 570059467 /nfs/dbraw/zinc/05/94/67/570059467.db2.gz XYUZOTYGAJZNEO-BZSNNMDCSA-N 0 0 477.583 2.194 50 0 JEAARN COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)N3CCCCC3)CC2)cc1 ZINC000245255292 570059992 /nfs/dbraw/zinc/05/99/92/570059992.db2.gz HCSJOIISOPMVTN-FHWLQOOXSA-N 0 0 465.616 2.297 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245276841 570061192 /nfs/dbraw/zinc/06/11/92/570061192.db2.gz XJKCUHPOVTWNNP-ABFRBSLYSA-N 0 0 469.629 2.472 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](Sc2cccc3cccnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245296104 570062748 /nfs/dbraw/zinc/06/27/48/570062748.db2.gz KQXHMDSINZTSAB-MKCQOVQRSA-N 0 0 491.518 2.410 50 0 biogenic JEAARN CC(=O)OC[C@@H]1O[C@H](Sc2cccc3cccnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000245296100 570062752 /nfs/dbraw/zinc/06/27/52/570062752.db2.gz KQXHMDSINZTSAB-LQLJJDJVSA-N 0 0 491.518 2.410 50 0 biogenic JEAARN C[C@@H]1CCC[C@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)[C@H]1C ZINC000245343546 570067311 /nfs/dbraw/zinc/06/73/11/570067311.db2.gz RHTLEDBBCUBDDR-GUXCAODWSA-N 0 0 461.584 2.114 50 0 JEAARN COc1ccc(OC)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)C2)c1 ZINC000248144921 570075303 /nfs/dbraw/zinc/07/53/03/570075303.db2.gz RUTUQPTWHABNIC-KZNAEPCWSA-N 0 0 453.605 2.255 50 0 JEAARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444017 570080668 /nfs/dbraw/zinc/08/06/68/570080668.db2.gz QVMOZOVNDKPIEB-DFBJGRDBSA-N 0 0 464.522 2.483 50 0 JEAARN CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)C1=O ZINC000252458555 570081047 /nfs/dbraw/zinc/08/10/47/570081047.db2.gz RKCDMXDCLLULHW-GANZUKCXSA-N 0 0 498.561 2.446 50 0 JEAARN COc1ccc(CCc2nc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1OC ZINC000252518182 570082971 /nfs/dbraw/zinc/08/29/71/570082971.db2.gz AGCVJFDZCYTURO-MRXNPFEDSA-N 0 0 464.482 2.336 50 0 JEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)N[C@H](CCSC)c3nnc4ccccn43)C2=O)cc1 ZINC000252523120 570083109 /nfs/dbraw/zinc/08/31/09/570083109.db2.gz BXHRLKZONJYVSU-QZTJIDSGSA-N 0 0 482.566 2.363 50 0 JEAARN O=C(C[C@H]1NC(=O)N(Cc2ccc(Cl)cc2)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000252551095 570083312 /nfs/dbraw/zinc/08/33/12/570083312.db2.gz TZUFJNBPRXSFBS-SOLBZPMBSA-N 0 0 454.914 2.163 50 0 JEAARN COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000252584477 570083496 /nfs/dbraw/zinc/08/34/96/570083496.db2.gz AQDAEISMOBCBMF-MORRFFFGSA-N 0 0 497.592 2.126 50 0 biogenic JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252666812 570091029 /nfs/dbraw/zinc/09/10/29/570091029.db2.gz CIXLUPYDMDOVFM-JOCHJYFZSA-N 0 0 478.526 2.342 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=C3c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252666581 570091030 /nfs/dbraw/zinc/09/10/30/570091030.db2.gz BZIMDYAPGLHPGX-OAQYLSRUSA-N 0 0 489.553 2.154 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 ZINC000252670195 570091954 /nfs/dbraw/zinc/09/19/54/570091954.db2.gz JVJXXROQCUNSBP-IBGZPJMESA-N 0 0 454.529 2.395 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(O)cc1 ZINC000252672548 570092909 /nfs/dbraw/zinc/09/29/09/570092909.db2.gz QFAYEDPAWASSFN-FQEVSTJZSA-N 0 0 452.536 2.029 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252674274 570093110 /nfs/dbraw/zinc/09/31/10/570093110.db2.gz RYEYWXSOGYRWCV-QFIPXVFZSA-N 0 0 480.542 2.434 50 0 JEAARN COc1ccc([C@H]2[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC ZINC000253407857 570097167 /nfs/dbraw/zinc/09/71/67/570097167.db2.gz KFYGSWIZNNAVCV-JMDDDVKNSA-N 0 0 481.549 2.039 50 0 biogenic JEAARN CC(=O)OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253500284 570101374 /nfs/dbraw/zinc/10/13/74/570101374.db2.gz VBWBRAIDMPRMHW-LKTXNROYSA-N 0 0 474.462 2.302 50 0 JEAARN CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)COc1cccc2c1ccn2CCOC ZINC000263586038 570171514 /nfs/dbraw/zinc/17/15/14/570171514.db2.gz PCSLHSBIPYXGBX-NRFANRHFSA-N 0 0 481.549 2.383 50 0 biogenic JEAARN COc1ccc(-c2nn3ccn(Cc4cc(=O)n5cc(Cl)ccc5n4)c(=O)c3c2CO)cc1 ZINC000263617151 570173187 /nfs/dbraw/zinc/17/31/87/570173187.db2.gz MHEGNPUKDXCIHC-UHFFFAOYSA-N 0 0 463.881 2.374 50 0 JEAARN COc1ccc(-c2nn3ccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3c2CO)cc1 ZINC000263619690 570173792 /nfs/dbraw/zinc/17/37/92/570173792.db2.gz ZZRUEANSCTVBKP-UHFFFAOYSA-N 0 0 491.523 2.152 50 0 JEAARN CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2n1C ZINC000299756443 570174204 /nfs/dbraw/zinc/17/42/04/570174204.db2.gz FEENLKVXFKITJB-GASCZTMLSA-N 0 0 451.593 2.240 50 0 JEAARN O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N1CCN(c2ccccc2F)CC1 ZINC000299760478 570174546 /nfs/dbraw/zinc/17/45/46/570174546.db2.gz SZTAVINDOFPJPN-HHHXNRCGSA-N 0 0 489.551 2.458 50 0 JEAARN COc1cccc([C@@]2(CC(=O)N3CCN(c4ccc(Cl)cn4)CC3)CC(=O)N(C)C2=O)c1 ZINC000299771997 570175998 /nfs/dbraw/zinc/17/59/98/570175998.db2.gz ZGYLNVLGNFLSJQ-QHCPKHFHSA-N 0 0 456.930 2.109 50 0 JEAARN CC[C@@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCCc4ccccc43)c2)CC1 ZINC000408525151 570185702 /nfs/dbraw/zinc/18/57/02/570185702.db2.gz NMGVOVMTKIPGGF-NRFANRHFSA-N 0 0 457.596 2.357 50 0 JEAARN CC[C@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)(C)c3ccccc3)c2)CC1 ZINC000408525051 570185725 /nfs/dbraw/zinc/18/57/25/570185725.db2.gz IUPCPSWDAUDMHS-OAQYLSRUSA-N 0 0 459.612 2.429 50 0 JEAARN C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)C1 ZINC000000717798 193904498 /nfs/dbraw/zinc/90/44/98/193904498.db2.gz KVKIYZZTRGDIKH-CYBMUJFWSA-N 0 0 474.359 2.315 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000000780373 193911911 /nfs/dbraw/zinc/91/19/11/193911911.db2.gz QYTGQBAWPXAZLD-OAQYLSRUSA-N 0 0 489.550 2.227 50 0 JEAARN Cn1c2nc(NCc3ccccc3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000000828755 193919956 /nfs/dbraw/zinc/91/99/56/193919956.db2.gz KTLDBBWPUCTAFE-INIZCTEOSA-N 0 0 455.902 2.129 50 0 JEAARN Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1 ZINC000001049122 194009240 /nfs/dbraw/zinc/00/92/40/194009240.db2.gz HFBAZVOWYGMCPD-YLJYHZDGSA-N 0 0 457.552 2.444 50 0 JEAARN COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1I ZINC000001063519 194013135 /nfs/dbraw/zinc/01/31/35/194013135.db2.gz DWPDKKNBGLSKMA-UHFFFAOYSA-N 0 0 496.348 2.496 50 0 JEAARN Cn1c2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000001078304 194019461 /nfs/dbraw/zinc/01/94/61/194019461.db2.gz HLOXXJUVDHNOPP-UHFFFAOYSA-N 0 0 453.499 2.352 50 0 JEAARN O=C(c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000001134518 194041295 /nfs/dbraw/zinc/04/12/95/194041295.db2.gz SUQDZNFHOMXHFC-QZTJIDSGSA-N 0 0 488.496 2.468 50 0 JEAARN NC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000001162494 194055597 /nfs/dbraw/zinc/05/55/97/194055597.db2.gz UXTXNURKBAPTKG-UHFFFAOYSA-N 0 0 486.432 2.496 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000001196637 194067336 /nfs/dbraw/zinc/06/73/36/194067336.db2.gz HGKIAJGBKYABNU-JYWRCUDFSA-N 0 0 452.488 2.428 50 0 JEAARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000001321393 194084905 /nfs/dbraw/zinc/08/49/05/194084905.db2.gz GIWFSOJYVDLDHL-FQEVSTJZSA-N 0 0 493.516 2.493 50 0 biogenic JEAARN Cn1c2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000001422098 194117953 /nfs/dbraw/zinc/11/79/53/194117953.db2.gz RCXZYGJFUQFGTI-UHFFFAOYSA-N 0 0 471.489 2.491 50 0 JEAARN COC(=O)Cc1ccc(-n2c(-c3ccc(OC)cc3)cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 ZINC000001423537 194118579 /nfs/dbraw/zinc/11/85/79/194118579.db2.gz VTTTVGJONYFFIZ-UHFFFAOYSA-N 0 0 473.489 2.067 50 0 JEAARN COC(=O)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 ZINC000001466952 194124748 /nfs/dbraw/zinc/12/47/48/194124748.db2.gz RKANNLXDXRUURI-JKALPCAWSA-N 0 0 466.490 2.334 50 0 JEAARN O=C(N[C@@H]1CCS(=O)(=O)C1)c1c2c(sc1NC(=O)[C@H]1COc3ccccc3O1)CCCC2 ZINC000001480080 194125854 /nfs/dbraw/zinc/12/58/54/194125854.db2.gz GOVAPBKDCLYKBI-CXAGYDPISA-N 0 0 476.576 2.322 50 0 JEAARN O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccc(Cl)cc1 ZINC000001765565 194135351 /nfs/dbraw/zinc/13/53/51/194135351.db2.gz WMAPZSYZQDBAPH-IBGZPJMESA-N 0 0 464.787 2.319 50 0 JEAARN COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000001805246 194143685 /nfs/dbraw/zinc/14/36/85/194143685.db2.gz XEBFXFGEIPATGS-LVSMMTLPSA-N 0 0 478.954 2.431 50 0 JEAARN Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1C ZINC000001859535 194150544 /nfs/dbraw/zinc/15/05/44/194150544.db2.gz GQAZQRRHFHLMQU-OAQYLSRUSA-N 0 0 458.396 2.282 50 0 JEAARN O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000001876684 194151973 /nfs/dbraw/zinc/15/19/73/194151973.db2.gz XDVAIGXFBBJOII-IBGZPJMESA-N 0 0 482.777 2.458 50 0 JEAARN O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002644115 194162983 /nfs/dbraw/zinc/16/29/83/194162983.db2.gz AMTWRSFAGVLAAY-UHFFFAOYSA-N 0 0 496.471 2.019 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1 ZINC000002644221 194163032 /nfs/dbraw/zinc/16/30/32/194163032.db2.gz RMINAGBTYISMEU-VBKFSLOCSA-N 0 0 465.578 2.181 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000002867235 194166992 /nfs/dbraw/zinc/16/69/92/194166992.db2.gz QSGFTHFJPUFUIE-SFHVURJKSA-N 0 0 470.429 2.451 50 0 JEAARN CCCCn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O ZINC000002909300 194168706 /nfs/dbraw/zinc/16/87/06/194168706.db2.gz BNMHLOHPXSLTDT-UHFFFAOYSA-N 0 0 480.637 2.357 50 0 JEAARN Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c12 ZINC000002926791 194171884 /nfs/dbraw/zinc/17/18/84/194171884.db2.gz UYIHVDUJWDGTIQ-HOTGVXAUSA-N 0 0 488.610 2.250 50 0 JEAARN CCOCCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(CCc1ccc(OC)c(OC)c1)c2=O ZINC000002952785 194178175 /nfs/dbraw/zinc/17/81/75/194178175.db2.gz FSZDGWFIFXKYST-UHFFFAOYSA-N 0 0 455.511 2.106 50 0 JEAARN O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002952668 194178260 /nfs/dbraw/zinc/17/82/60/194178260.db2.gz YXTUGPWAMWCPNQ-UHFFFAOYSA-N 0 0 473.441 2.126 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCCc1ccc(C)cc1 ZINC000002928980 194172910 /nfs/dbraw/zinc/17/29/10/194172910.db2.gz DHNDLYWLTASPAT-GOSISDBHSA-N 0 0 477.608 2.199 50 0 JEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCc1ccc3c(c1)OCO3)c2=O ZINC000002952070 194177968 /nfs/dbraw/zinc/17/79/68/194177968.db2.gz UVHMTIBLCBIEQC-UHFFFAOYSA-N 0 0 467.478 2.082 50 0 JEAARN O=C(OCCNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccc3ccccc3c2)C1 ZINC000002970575 194188354 /nfs/dbraw/zinc/18/83/54/194188354.db2.gz SKTJSTQJFRALKU-GOSISDBHSA-N 0 0 463.515 2.475 50 0 JEAARN Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2nc(C)cc(C)n2)n1 ZINC000003214847 194240283 /nfs/dbraw/zinc/24/02/83/194240283.db2.gz CQCGHPVZTXMTHZ-UHFFFAOYSA-N 0 0 484.582 2.180 50 0 JEAARN O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(Cl)cc1Cl ZINC000003258786 194254115 /nfs/dbraw/zinc/25/41/15/194254115.db2.gz QJQREVGQEUSUBE-UHFFFAOYSA-N 0 0 492.312 2.344 50 0 JEAARN O=C(/C=C/c1ccc2c(c1)OCO2)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003268385 194257442 /nfs/dbraw/zinc/25/74/42/194257442.db2.gz OUEQAWBHSKPOAD-ONNFQVAWSA-N 0 0 458.492 2.395 50 0 JEAARN COc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000003272891 194258952 /nfs/dbraw/zinc/25/89/52/194258952.db2.gz YLEVTRNOLDBNTL-SFHVURJKSA-N 0 0 478.552 2.185 50 0 JEAARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2 ZINC000003273585 194259204 /nfs/dbraw/zinc/25/92/04/194259204.db2.gz GSDDBHFERUEETH-UHFFFAOYSA-N 0 0 460.508 2.063 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccccc3)n2N)c1 ZINC000003274648 194259625 /nfs/dbraw/zinc/25/96/25/194259625.db2.gz VNSBRDOMBJFTMD-UHFFFAOYSA-N 0 0 474.612 2.098 50 0 JEAARN O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(I)cc1 ZINC000003286883 194265165 /nfs/dbraw/zinc/26/51/65/194265165.db2.gz AESJYKNTFKGLRF-UHFFFAOYSA-N 0 0 463.231 2.183 50 0 JEAARN CCc1cccc(C)c1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O ZINC000003314643 194278041 /nfs/dbraw/zinc/27/80/41/194278041.db2.gz FFFXOELLFRXPEF-JLTOFOAXSA-N 0 0 468.959 2.420 50 0 JEAARN O=C(CCSc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000003302137 194273013 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0 0 461.569 2.159 50 0 JEAARN C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003344230 194292148 /nfs/dbraw/zinc/29/21/48/194292148.db2.gz LGIWZOXURRYODQ-GFCCVEGCSA-N 0 0 468.564 2.339 50 0 JEAARN COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc32)cc1S(=O)(=O)N1CCOCC1 ZINC000003345817 194293127 /nfs/dbraw/zinc/29/31/27/194293127.db2.gz JSVYMSZPNKMPJK-UHFFFAOYSA-N 0 0 458.492 2.237 50 0 JEAARN CNS(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1 ZINC000003355429 194297762 /nfs/dbraw/zinc/29/77/62/194297762.db2.gz DSXBEGVVQPUJTC-UHFFFAOYSA-N 0 0 463.468 2.028 50 0 JEAARN C[C@H]1CCCC[C@@H]1n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1 ZINC000003359089 194299408 /nfs/dbraw/zinc/29/94/08/194299408.db2.gz DOLXLUJRDMTXBB-ZFWWWQNUSA-N 0 0 469.571 2.046 50 0 JEAARN C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000003366076 194303603 /nfs/dbraw/zinc/30/36/03/194303603.db2.gz ONMIYELHRWVKPB-CYBMUJFWSA-N 0 0 468.915 2.302 50 0 JEAARN 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ZINC000002652352 554268184 /nfs/dbraw/zinc/26/81/84/554268184.db2.gz XGNSYUUOQODPAT-UHFFFAOYSA-N 0 0 458.474 2.230 50 0 JEAARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)OCO2 ZINC000002660897 554274473 /nfs/dbraw/zinc/27/44/73/554274473.db2.gz JSXQAVSIBPALDS-UHFFFAOYSA-N 0 0 452.510 2.059 50 0 JEAARN COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(OC)c1 ZINC000002723513 554309490 /nfs/dbraw/zinc/30/94/90/554309490.db2.gz LCUSXQHCBUUERV-UHFFFAOYSA-N 0 0 474.495 2.027 50 0 JEAARN CCCNC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)cnn1C ZINC000002794220 554349897 /nfs/dbraw/zinc/34/98/97/554349897.db2.gz XKWKJNBHUBCRHV-UHFFFAOYSA-N 0 0 462.359 2.369 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)C2)cn1 ZINC000002806284 554356742 /nfs/dbraw/zinc/35/67/42/554356742.db2.gz GFWWXGVOGQHTRQ-HNNXBMFYSA-N 0 0 480.953 2.497 50 0 JEAARN CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnn(Cc4cnn(CC)c4C)c3)C2)c(C)n1 ZINC000002808079 554357812 /nfs/dbraw/zinc/35/78/12/554357812.db2.gz KZHXZYZUCWGMCC-GOSISDBHSA-N 0 0 488.618 2.020 50 0 JEAARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000002852778 554380669 /nfs/dbraw/zinc/38/06/69/554380669.db2.gz CIRWZGGESKUJHD-UHFFFAOYSA-N 0 0 477.564 2.035 50 0 JEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 ZINC000002856223 554383169 /nfs/dbraw/zinc/38/31/69/554383169.db2.gz GMDDXPRVXCXZFU-UHFFFAOYSA-N 0 0 499.339 2.427 50 0 JEAARN COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 ZINC000002879747 554401433 /nfs/dbraw/zinc/40/14/33/554401433.db2.gz BRCJCMFIKLUQCX-SFHVURJKSA-N 0 0 485.566 2.335 50 0 JEAARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1 ZINC000002899000 554410045 /nfs/dbraw/zinc/41/00/45/554410045.db2.gz DZOOOWSEOVQFPP-UHFFFAOYSA-N 0 0 489.575 2.172 50 0 JEAARN CCC[C@H](Oc1ccc(Br)cc1)C(=O)NN1S(=O)(=O)c2ccccc2S1(=O)=O ZINC000003583951 554466992 /nfs/dbraw/zinc/46/69/92/554466992.db2.gz OVVHPDDRMGRZOM-AWEZNQCLSA-N 0 0 489.369 2.421 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000006566025 554551709 /nfs/dbraw/zinc/55/17/09/554551709.db2.gz APAXQXRITYGBNS-WVWKGNOCSA-N 0 0 480.542 2.434 50 0 JEAARN COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 ZINC000006577700 554553218 /nfs/dbraw/zinc/55/32/18/554553218.db2.gz ITYGUSYACAOFNK-UHFFFAOYSA-N 0 0 457.552 2.297 50 0 JEAARN Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 ZINC000006578007 554553852 /nfs/dbraw/zinc/55/38/52/554553852.db2.gz QATKGFXOTQCIEU-UHFFFAOYSA-N 0 0 470.595 2.157 50 0 JEAARN COC(=O)c1ccccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(OC)c(OC)c3)N3N=CC=C[C@H]23)C1O ZINC000008742518 554645124 /nfs/dbraw/zinc/64/51/24/554645124.db2.gz DFOCVBLERFIDIK-CIQXWFTPSA-N 0 0 489.484 2.087 50 0 JEAARN C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000008747983 554650957 /nfs/dbraw/zinc/65/09/57/554650957.db2.gz FUOIBAROITXDFT-OAQYLSRUSA-N 0 0 481.622 2.285 50 0 JEAARN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000008747981 554650977 /nfs/dbraw/zinc/65/09/77/554650977.db2.gz FUOIBAROITXDFT-NRFANRHFSA-N 0 0 481.622 2.285 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000008749531 554651830 /nfs/dbraw/zinc/65/18/30/554651830.db2.gz TWMBIPMCTOVLGO-WBVHZDCISA-N 0 0 498.561 2.376 50 0 JEAARN CC(=O)OC[C@@H]1O[C@@H](Oc2cccc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008763185 554663077 /nfs/dbraw/zinc/66/30/77/554663077.db2.gz QQTKBTJDLPNOOS-OEYYQIPYSA-N 0 0 474.462 2.302 50 0 biogenic JEAARN Cc1occc1-c1nnc(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)n1N ZINC000008766712 554667083 /nfs/dbraw/zinc/66/70/83/554667083.db2.gz REMUGCCZXZCDMZ-OAHLLOKOSA-N 0 0 453.590 2.001 50 0 JEAARN COc1ccc(C(=O)/N=c2\sn(-c3ccc(OC)cc3)nc2C(=O)N2CCOCC2)cc1 ZINC000008770761 554670819 /nfs/dbraw/zinc/67/08/19/554670819.db2.gz AEVOQSYGUGKDRT-LNVKXUELSA-N 0 0 454.508 2.165 50 0 JEAARN Cn1c2nc(N3CCN(c4ccccc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000008775106 554673573 /nfs/dbraw/zinc/67/35/73/554673573.db2.gz OTIGHKYHGAEMFU-UHFFFAOYSA-N 0 0 464.957 2.462 50 0 JEAARN C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000008775577 554673938 /nfs/dbraw/zinc/67/39/38/554673938.db2.gz VHFZZNQFPRCZSD-VWLOTQADSA-N 0 0 480.521 2.090 50 0 JEAARN Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)n1 ZINC000008776137 554674229 /nfs/dbraw/zinc/67/42/29/554674229.db2.gz RYYQINADSKQNCO-HSZRJFAPSA-N 0 0 461.482 2.244 50 0 JEAARN CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790073 554683058 /nfs/dbraw/zinc/68/30/58/554683058.db2.gz DLHWMJLGALCQLF-VLMJQKPGSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccco3)c3ccccc3c2=O)c(OC)c1 ZINC000008801933 554687276 /nfs/dbraw/zinc/68/72/76/554687276.db2.gz RQHURFKRGZAARA-UHFFFAOYSA-N 0 0 462.462 2.042 50 0 JEAARN C[C@@H]1CCC[C@@H](NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)[C@@H]1C ZINC000008811426 554692606 /nfs/dbraw/zinc/69/26/06/554692606.db2.gz JMDFPMSYFLGVKY-JFIYKMOQSA-N 0 0 481.640 2.087 50 0 JEAARN Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1 ZINC000008826244 554715630 /nfs/dbraw/zinc/71/56/30/554715630.db2.gz AKQPGISISWHGKM-OAHLLOKOSA-N 0 0 476.493 2.373 50 0 JEAARN O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000008848858 554746365 /nfs/dbraw/zinc/74/63/65/554746365.db2.gz BDSOZRGBZKFGSU-UHFFFAOYSA-N 0 0 463.513 2.177 50 0 JEAARN CC(C)CCN(C(=O)CSc1nnc(C2CC2)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008849679 554746900 /nfs/dbraw/zinc/74/69/00/554746900.db2.gz WPQHRQKOGPISIM-UHFFFAOYSA-N 0 0 483.598 2.334 50 0 JEAARN CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2)cc1 ZINC000008852660 554749124 /nfs/dbraw/zinc/74/91/24/554749124.db2.gz PDBPPDAVZQFBQI-INIZCTEOSA-N 0 0 450.557 2.280 50 0 JEAARN C[C@]1(c2cccc3ccccc32)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000008860750 554756975 /nfs/dbraw/zinc/75/69/75/554756975.db2.gz OHQYPVGLFVTTND-RUZDIDTESA-N 0 0 460.490 2.184 50 0 JEAARN CN(CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000008860860 554757289 /nfs/dbraw/zinc/75/72/89/554757289.db2.gz OTQPUAOBUPZUAF-VWLOTQADSA-N 0 0 494.573 2.435 50 0 JEAARN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000008861030 554757774 /nfs/dbraw/zinc/75/77/74/554757774.db2.gz SKOCVBPJGNYWMO-QHCPKHFHSA-N 0 0 470.551 2.059 50 0 JEAARN O=C(CSc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000008861240 554758162 /nfs/dbraw/zinc/75/81/62/554758162.db2.gz KKYLIZQWXNFSKQ-UHFFFAOYSA-N 0 0 494.602 2.441 50 0 JEAARN CCCN(C(=O)CSc1nnc2n1CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008861857 554759374 /nfs/dbraw/zinc/75/93/74/554759374.db2.gz JBHPCZJTOKYVKH-UHFFFAOYSA-N 0 0 483.598 2.020 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008868236 554761978 /nfs/dbraw/zinc/76/19/78/554761978.db2.gz SVBMSBVHTINLAL-HNNXBMFYSA-N 0 0 471.988 2.143 50 0 JEAARN CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008868662 554762388 /nfs/dbraw/zinc/76/23/88/554762388.db2.gz FPQNUVDRSIXESD-HNNXBMFYSA-N 0 0 471.988 2.062 50 0 JEAARN CCc1ccc(CN(C(=O)c2nc(S(=O)(=O)CC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008868825 554762711 /nfs/dbraw/zinc/76/27/11/554762711.db2.gz AWZDXWCFHHXAPN-MRXNPFEDSA-N 0 0 486.015 2.316 50 0 JEAARN C[C@H]1S[C@@H](c2ccc(Cl)cc2)N(N=c2nc(N3CCOCC3)nc(N3CCOCC3)[nH]2)C1=O ZINC000008872544 554769017 /nfs/dbraw/zinc/76/90/17/554769017.db2.gz KXICOXGFKLFTAA-KDOFPFPSSA-N 0 0 492.005 2.188 50 0 JEAARN COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O ZINC000008881795 554776847 /nfs/dbraw/zinc/77/68/47/554776847.db2.gz QMCKTKXDTJKFSS-OAHLLOKOSA-N 0 0 474.491 2.268 50 0 JEAARN Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000008900170 554792133 /nfs/dbraw/zinc/79/21/33/554792133.db2.gz DWSUNZAYQYLWRZ-UHFFFAOYSA-N 0 0 483.912 2.165 50 0 JEAARN Cc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008901631 554795073 /nfs/dbraw/zinc/79/50/73/554795073.db2.gz IJVCPAWCVFUTSY-UHFFFAOYSA-N 0 0 458.569 2.486 50 0 JEAARN CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008916676 554811208 /nfs/dbraw/zinc/81/12/08/554811208.db2.gz WXGVDZBOWWKSOD-AWEZNQCLSA-N 0 0 492.406 2.407 50 0 JEAARN CCCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2[C@@H]1CCS(=O)(=O)C1 ZINC000008917221 554812089 /nfs/dbraw/zinc/81/20/89/554812089.db2.gz XHMTUXUAVQGRIQ-SGANQWHYSA-N 0 0 478.526 2.436 50 0 JEAARN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008924186 554821417 /nfs/dbraw/zinc/82/14/17/554821417.db2.gz WRGPPFOMGYEMAG-KOSHJBKYSA-N 0 0 450.495 2.093 50 0 JEAARN 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/nfs/dbraw/zinc/39/20/36/555392036.db2.gz ATDYSMNDOLWZNV-OALUTQOASA-N 0 0 454.639 2.126 50 0 JEAARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCNS(=O)(=O)c1cccs1 ZINC000009671826 555392368 /nfs/dbraw/zinc/39/23/68/555392368.db2.gz ZLEZMRAHRILGED-UHFFFAOYSA-N 0 0 462.553 2.401 50 0 JEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009584481 555393330 /nfs/dbraw/zinc/39/33/30/555393330.db2.gz PIOVWBVQBVBCLJ-UHFFFAOYSA-N 0 0 498.605 2.318 50 0 JEAARN CCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000009672566 555395189 /nfs/dbraw/zinc/39/51/89/555395189.db2.gz WRLNRZYZJWXCCX-UHFFFAOYSA-N 0 0 477.558 2.410 50 0 JEAARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O ZINC000009585832 555395728 /nfs/dbraw/zinc/39/57/28/555395728.db2.gz DXPDXIKLKIOBFZ-JOCHJYFZSA-N 0 0 490.438 2.332 50 0 JEAARN CCOC(=O)c1c2c(sc1NC(=O)COc1ccc(S(=O)(=O)N3CCOCC3)cc1)CCC2 ZINC000009585948 555395916 /nfs/dbraw/zinc/39/59/16/555395916.db2.gz KCBIIVFDMUKEBV-UHFFFAOYSA-N 0 0 494.591 2.452 50 0 JEAARN O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCCO ZINC000013402393 555396065 /nfs/dbraw/zinc/39/60/65/555396065.db2.gz NMMOORQFOZRPPY-UHFFFAOYSA-N 0 0 455.374 2.181 50 0 JEAARN COc1ccc(C(=O)NCc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)o2)cc1 ZINC000009673828 555398109 /nfs/dbraw/zinc/39/81/09/555398109.db2.gz TVTSSZRULKRXPN-UHFFFAOYSA-N 0 0 486.550 2.476 50 0 biogenic JEAARN C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000009586992 555398137 /nfs/dbraw/zinc/39/81/37/555398137.db2.gz JZEJFJLDQAHZCN-HXUWFJFHSA-N 0 0 497.621 2.411 50 0 JEAARN COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OC ZINC000009678014 555402109 /nfs/dbraw/zinc/40/21/09/555402109.db2.gz JBXHPUZACKDUDC-UHFFFAOYSA-N 0 0 466.542 2.414 50 0 JEAARN O=S(=O)(c1cccc(-c2nnc(SCc3nnnn3-c3ccccc3)o2)c1)N1CCOCC1 ZINC000009592198 555406246 /nfs/dbraw/zinc/40/62/46/555406246.db2.gz XVHSDVTUFIEDME-UHFFFAOYSA-N 0 0 485.551 2.026 50 0 JEAARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O ZINC000009592508 555407050 /nfs/dbraw/zinc/40/70/50/555407050.db2.gz IMZZANHSDUHTPC-KRWDZBQOSA-N 0 0 479.537 2.407 50 0 JEAARN COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000009593480 555408673 /nfs/dbraw/zinc/40/86/73/555408673.db2.gz UQVRGOKGSNOCEK-UHFFFAOYSA-N 0 0 452.492 2.316 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000009681508 555409413 /nfs/dbraw/zinc/40/94/13/555409413.db2.gz HSSDAGMNSGGMHS-QGZVFWFLSA-N 0 0 450.536 2.180 50 0 JEAARN COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(OC)c3)CC2)ccc1F ZINC000009594208 555409891 /nfs/dbraw/zinc/40/98/91/555409891.db2.gz CHJPANBUZAAMMF-UHFFFAOYSA-N 0 0 476.523 2.067 50 0 JEAARN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C(C)C)ccc21 ZINC000009682188 555410614 /nfs/dbraw/zinc/41/06/14/555410614.db2.gz RXXBIFZYMWRUDQ-XMMPIXPASA-N 0 0 484.622 2.247 50 0 JEAARN O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009595899 555412190 /nfs/dbraw/zinc/41/21/90/555412190.db2.gz SDXRDSIPHLOBAU-QGZVFWFLSA-N 0 0 461.565 2.205 50 0 JEAARN Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 ZINC000009596732 555413391 /nfs/dbraw/zinc/41/33/91/555413391.db2.gz SQYGFLBXCPXSMF-UHFFFAOYSA-N 0 0 453.524 2.290 50 0 JEAARN Cc1ccc(N2C(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1 ZINC000009689749 555416777 /nfs/dbraw/zinc/41/67/77/555416777.db2.gz BHPBIDPAJWPHAT-PXNSSMCTSA-N 0 0 455.536 2.372 50 0 JEAARN CCOC(=O)Cn1c2cc(C(=O)NCc3ccc(C)cc3)ccc2c(=O)n(C[C@H]2CCCO2)c1=O ZINC000009692739 555421081 /nfs/dbraw/zinc/42/10/81/555421081.db2.gz SBNBNFNQPNLLDD-HXUWFJFHSA-N 0 0 479.533 2.144 50 0 JEAARN CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009694085 555424382 /nfs/dbraw/zinc/42/43/82/555424382.db2.gz KKRITSZWMXMMTO-IBGZPJMESA-N 0 0 477.587 2.482 50 0 JEAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccc(F)cc1)=NN3CC(=O)c1ccc(Cl)cc1 ZINC000009707563 555431010 /nfs/dbraw/zinc/43/10/10/555431010.db2.gz UYFKPRFJMKAWBP-UHFFFAOYSA-N 0 0 480.887 2.333 50 0 JEAARN CCOC(=O)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1 ZINC000009712400 555436679 /nfs/dbraw/zinc/43/66/79/555436679.db2.gz FXJPFCXLKFLUTH-UHFFFAOYSA-N 0 0 460.439 2.151 50 0 JEAARN CCOc1ccc(-n2c(-c3ccccc3)cn3c2nc2c3c(=O)n(CC(=O)OC)c(=O)n2C)cc1 ZINC000009713347 555439058 /nfs/dbraw/zinc/43/90/58/555439058.db2.gz GRPUVFYQDVKHIB-UHFFFAOYSA-N 0 0 473.489 2.377 50 0 JEAARN CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000009611448 555443381 /nfs/dbraw/zinc/44/33/81/555443381.db2.gz YPEKUGDMSXAVAS-JOCHJYFZSA-N 0 0 473.595 2.392 50 0 JEAARN C[C@@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000009714724 555444637 /nfs/dbraw/zinc/44/46/37/555444637.db2.gz DOHXNKBETLUDTC-CQSZACIVSA-N 0 0 467.931 2.332 50 0 JEAARN COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009612783 555446892 /nfs/dbraw/zinc/44/68/92/555446892.db2.gz XFJPDXDKOFHQOI-UHFFFAOYSA-N 0 0 454.570 2.442 50 0 JEAARN CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)ccc1Cl ZINC000009612950 555447150 /nfs/dbraw/zinc/44/71/50/555447150.db2.gz LCFLTBSNBHRXJF-UHFFFAOYSA-N 0 0 468.948 2.002 50 0 JEAARN COCCn1cnc2c1c(=O)n(CC(=O)c1cc(F)ccc1F)c(=O)n2Cc1ccccc1 ZINC000009613434 555449250 /nfs/dbraw/zinc/44/92/50/555449250.db2.gz HMSUISGFLYKTNW-UHFFFAOYSA-N 0 0 454.433 2.216 50 0 JEAARN Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C ZINC000009716302 555449391 /nfs/dbraw/zinc/44/93/91/555449391.db2.gz AOEOYPSFZIYHLO-UHFFFAOYSA-N 0 0 490.534 2.161 50 0 JEAARN COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000009716292 555449427 /nfs/dbraw/zinc/44/94/27/555449427.db2.gz BBKSVOAPKZVIMJ-UHFFFAOYSA-N 0 0 482.975 2.305 50 0 JEAARN O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009717031 555450946 /nfs/dbraw/zinc/45/09/46/555450946.db2.gz HFZRSLSIAKTMHF-UHFFFAOYSA-N 0 0 498.605 2.452 50 0 JEAARN COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC[C@H]3CCCO3)c2=O)CCCC4)c(OC)c1 ZINC000009615322 555452636 /nfs/dbraw/zinc/45/26/36/555452636.db2.gz OTJWTBQAMPBMOR-MRXNPFEDSA-N 0 0 499.589 2.405 50 0 JEAARN COCCCNC(=O)Cn1c2ccccc2c(=O)n(CC2CCC(C(=O)NC3CCCC3)CC2)c1=O ZINC000009617289 555454893 /nfs/dbraw/zinc/45/48/93/555454893.db2.gz ZIILZXJRXNGIPX-UHFFFAOYSA-N 0 0 498.624 2.181 50 0 JEAARN COc1cc2c(cc1OC)n(CC(=O)Nc1ccc(F)cc1)c(=O)n(C[C@H]1CCCO1)c2=O ZINC000009617500 555455194 /nfs/dbraw/zinc/45/51/94/555455194.db2.gz VEYGFCMSURJXPO-MRXNPFEDSA-N 0 0 457.458 2.137 50 0 JEAARN Cc1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000009619224 555455888 /nfs/dbraw/zinc/45/58/88/555455888.db2.gz AYQITQMYANGSKP-UHFFFAOYSA-N 0 0 457.552 2.324 50 0 JEAARN CCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 ZINC000009629764 555457979 /nfs/dbraw/zinc/45/79/79/555457979.db2.gz DRKJHMIXADOKHW-UHFFFAOYSA-N 0 0 485.971 2.427 50 0 JEAARN Cc1cccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2N2CCOCC2)c1 ZINC000009727890 555461912 /nfs/dbraw/zinc/46/19/12/555461912.db2.gz FKINRRLPXWJWRT-UHFFFAOYSA-N 0 0 485.591 2.349 50 0 JEAARN COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009632057 555462452 /nfs/dbraw/zinc/46/24/52/555462452.db2.gz PVUJIZDNSPZANQ-UHFFFAOYSA-N 0 0 488.595 2.495 50 0 JEAARN C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N1CCNC1=O ZINC000009730093 555465053 /nfs/dbraw/zinc/46/50/53/555465053.db2.gz PSUDSDHFLVBAFT-CQSZACIVSA-N 0 0 460.512 2.001 50 0 JEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 ZINC000009731377 555468142 /nfs/dbraw/zinc/46/81/42/555468142.db2.gz NTTWJNPWHHKVSS-UHFFFAOYSA-N 0 0 475.571 2.041 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCCc1ccccc1 ZINC000009741355 555472624 /nfs/dbraw/zinc/47/26/24/555472624.db2.gz NTDCMNWHKLPDND-QHCPKHFHSA-N 0 0 455.580 2.498 50 0 JEAARN CCOc1ccccc1CNC(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O ZINC000009741548 555472909 /nfs/dbraw/zinc/47/29/09/555472909.db2.gz YFFAHAHQMREXBU-QFIPXVFZSA-N 0 0 471.579 2.464 50 0 JEAARN CCOc1ccc(CNC(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1 ZINC000009741636 555472940 /nfs/dbraw/zinc/47/29/40/555472940.db2.gz MUVISHPTXLCCLQ-HSZRJFAPSA-N 0 0 471.579 2.464 50 0 JEAARN CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C ZINC000009741863 555473349 /nfs/dbraw/zinc/47/33/49/555473349.db2.gz NZKNEJXPZFZFOZ-CQSZACIVSA-N 0 0 480.473 2.364 50 0 JEAARN O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1 ZINC000009743901 555475475 /nfs/dbraw/zinc/47/54/75/555475475.db2.gz ORTWRQNOUVDJLC-LJQANCHMSA-N 0 0 465.522 2.331 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1 ZINC000009744456 555475969 /nfs/dbraw/zinc/47/59/69/555475969.db2.gz JNUVFPARSZBGAZ-SFHVURJKSA-N 0 0 456.568 2.065 50 0 JEAARN COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)cc1 ZINC000009746497 555478474 /nfs/dbraw/zinc/47/84/74/555478474.db2.gz IEYKSBVMLQLFGF-INIZCTEOSA-N 0 0 451.570 2.445 50 0 JEAARN COC(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1)OC ZINC000013520248 555485891 /nfs/dbraw/zinc/48/58/91/555485891.db2.gz QYLRKIHRULRGJM-HVHJFMEUSA-N 0 0 469.585 2.351 50 0 JEAARN Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1 ZINC000009764190 555489868 /nfs/dbraw/zinc/48/98/68/555489868.db2.gz AKXQJXBDXDXNBI-QHCPKHFHSA-N 0 0 495.557 2.102 50 0 JEAARN CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000009764177 555489872 /nfs/dbraw/zinc/48/98/72/555489872.db2.gz UDEHLDGMCABDTR-QFIPXVFZSA-N 0 0 491.997 2.341 50 0 JEAARN CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000009764197 555489874 /nfs/dbraw/zinc/48/98/74/555489874.db2.gz VRBJYOILWYPUQC-QFIPXVFZSA-N 0 0 491.997 2.341 50 0 JEAARN 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Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)N3CCC(C(N)=O)CC3)CC1)nnc2C ZINC000020564213 555816967 /nfs/dbraw/zinc/81/69/67/555816967.db2.gz SAGZWUAEDLIADM-UHFFFAOYSA-N 0 0 461.570 2.373 50 0 JEAARN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)NCCCN3CCOCC3)C1)nnc2C ZINC000020564863 555819253 /nfs/dbraw/zinc/81/92/53/555819253.db2.gz AQNZYVUBDLYQIX-NRFANRHFSA-N 0 0 477.613 2.487 50 0 JEAARN CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)Cn2ccnc2)CC1=O ZINC000014534936 555823694 /nfs/dbraw/zinc/82/36/94/555823694.db2.gz LQJSWBDIKOQDCD-GOSISDBHSA-N 0 0 454.449 2.446 50 0 JEAARN CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(-c2ccccc2OC)c1=O ZINC000020573269 555824925 /nfs/dbraw/zinc/82/49/25/555824925.db2.gz AMTCVVALXGIHNH-QGZVFWFLSA-N 0 0 494.548 2.442 50 0 JEAARN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccccn3)C2)nn1 ZINC000011791082 555827201 /nfs/dbraw/zinc/82/72/01/555827201.db2.gz ZJLSLFNBDXSWLF-FPOVZHCZSA-N 0 0 468.945 2.288 50 0 JEAARN COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)Cc2c(F)cccc2Cl)CC1=O ZINC000014541997 555832696 /nfs/dbraw/zinc/83/26/96/555832696.db2.gz SIDHTFLPYMFDRN-KRWDZBQOSA-N 0 0 477.920 2.236 50 0 JEAARN Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)Cc3c(C)noc3C)CC2=O)cs1 ZINC000014542517 555833352 /nfs/dbraw/zinc/83/33/52/555833352.db2.gz RYHKVOVTVVKXRR-FQEVSTJZSA-N 0 0 469.567 2.450 50 0 JEAARN COc1ccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c(OC)c1OC ZINC000020578749 555833654 /nfs/dbraw/zinc/83/36/54/555833654.db2.gz TZXGZFRYXHLJMJ-UHFFFAOYSA-N 0 0 489.594 2.494 50 0 JEAARN Cc1ccccc1[C@@]1(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC(=O)N(C2CC2)C1=O ZINC000011842126 555834473 /nfs/dbraw/zinc/83/44/73/555834473.db2.gz WNVOICNEEPMADD-VXLXPWSCSA-N 0 0 459.546 2.352 50 0 JEAARN COc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1Cl ZINC000011866595 555842184 /nfs/dbraw/zinc/84/21/84/555842184.db2.gz CUGDMEWLFWXDBB-INIZCTEOSA-N 0 0 477.970 2.235 50 0 JEAARN CC(=O)O[C@@H]1CO[C@@H](Oc2ccc3c4c(c(=O)oc3c2C)CCC4)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000011866701 555842480 /nfs/dbraw/zinc/84/24/80/555842480.db2.gz QWXWBHSULCLFEY-SPHCQZIESA-N 0 0 474.462 2.120 50 0 biogenic JEAARN CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 ZINC000011866991 555843333 /nfs/dbraw/zinc/84/33/33/555843333.db2.gz XROQVGLKUMWXNI-CJAUYULYSA-N 0 0 456.539 2.394 50 0 biogenic JEAARN C[C@@]1(C2CCN(C(=O)Cc3cccc4ccccc43)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020775868 555847774 /nfs/dbraw/zinc/84/77/74/555847774.db2.gz WLKYQERFYKCJGB-MHZLTWQESA-N 0 0 478.593 2.264 50 0 JEAARN Cn1c(N)c(C(=O)COC(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)c(=O)n(C)c1=O ZINC000020854323 555848135 /nfs/dbraw/zinc/84/81/35/555848135.db2.gz HAOHQGJECRXCCG-UHFFFAOYSA-N 0 0 496.570 2.487 50 0 JEAARN COc1cc(OC)c(CN2CCc3nnc([C@@H](C)NC(=O)c4cccnc4)n3CC2)c(OC)c1 ZINC000011882035 555850646 /nfs/dbraw/zinc/85/06/46/555850646.db2.gz QYYHBQRFZNTWMU-MRXNPFEDSA-N 0 0 466.542 2.248 50 0 JEAARN O=C(CNC(=O)COC(=O)c1cncn1-c1ccc(F)cc1)Nc1ccc(F)c(F)c1F ZINC000021509982 555850794 /nfs/dbraw/zinc/85/07/94/555850794.db2.gz VZYYBQPYKHDOEJ-UHFFFAOYSA-N 0 0 450.348 2.340 50 0 JEAARN C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O ZINC000011904061 555852398 /nfs/dbraw/zinc/85/23/98/555852398.db2.gz HNRDXZZHIMVROL-OAHLLOKOSA-N 0 0 483.999 2.163 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1 ZINC000011907037 555854993 /nfs/dbraw/zinc/85/49/93/555854993.db2.gz JAVZPXVDOFFLDA-OAQYLSRUSA-N 0 0 473.576 2.277 50 0 JEAARN Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1 ZINC000011907096 555855204 /nfs/dbraw/zinc/85/52/04/555855204.db2.gz BACMFKVNQSMZGM-UHFFFAOYSA-N 0 0 481.571 2.020 50 0 JEAARN COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(C(=O)c1cc3ncccn3n1)CC2 ZINC000011909976 555857000 /nfs/dbraw/zinc/85/70/00/555857000.db2.gz VOWHRPHNUHVLCV-UHFFFAOYSA-N 0 0 479.518 2.017 50 0 JEAARN COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2cc(C(C)C)n[nH]2)CC3)c1 ZINC000011911877 555859994 /nfs/dbraw/zinc/85/99/94/555859994.db2.gz AOFFPJVAANLNID-UHFFFAOYSA-N 0 0 493.564 2.341 50 0 JEAARN CCN(C(=O)COC(=O)C[C@@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000021997030 555860557 /nfs/dbraw/zinc/86/05/57/555860557.db2.gz PQSWESFOFRQUGK-QGZVFWFLSA-N 0 0 464.522 2.257 50 0 JEAARN CC(C)(C)c1ccccc1OC[C@H](O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O ZINC000022021194 555862760 /nfs/dbraw/zinc/86/27/60/555862760.db2.gz MRXDLUBEKNJXEX-GYCJOSAFSA-N 0 0 490.553 2.488 50 0 JEAARN Cc1csc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)n1 ZINC000015019765 555862763 /nfs/dbraw/zinc/86/27/63/555862763.db2.gz HVENJBBVCAQQIG-UHFFFAOYSA-N 0 0 452.587 2.277 50 0 JEAARN Cc1ccc(NC(=O)[C@@H](C)N(C)CCOc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000015046937 555866105 /nfs/dbraw/zinc/86/61/05/555866105.db2.gz SYYCCQCEXVSLLX-GOSISDBHSA-N 0 0 479.574 2.493 50 0 JEAARN Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@H]2C)cc1C ZINC000022062353 555868026 /nfs/dbraw/zinc/86/80/26/555868026.db2.gz WVTPOIZKWUKNMW-RFWXGWTQSA-N 0 0 486.590 2.338 50 0 JEAARN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccc(F)cc3)C2)nn1 ZINC000015071619 555871017 /nfs/dbraw/zinc/87/10/17/555871017.db2.gz VTGKWARCMYRIES-UGKGYDQZSA-N 0 0 467.501 2.344 50 0 JEAARN O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000011964169 555871065 /nfs/dbraw/zinc/87/10/65/555871065.db2.gz KFUJVTCEKAZQAG-UHFFFAOYSA-N 0 0 471.514 2.144 50 0 JEAARN Cc1nn(Cc2noc(C(=O)NCc3ccc(CN4CCOCC4)cc3)n2)c(C)c1Br ZINC000015081839 555872936 /nfs/dbraw/zinc/87/29/36/555872936.db2.gz ZACQSGWXRCCCAC-UHFFFAOYSA-N 0 0 489.374 2.456 50 0 JEAARN COc1ccc(CCN2C[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1OC ZINC000022089176 555872945 /nfs/dbraw/zinc/87/29/45/555872945.db2.gz WPMGVUBWFNEEMH-NRFANRHFSA-N 0 0 473.614 2.246 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)Cc1ccc(F)cc1Cl)CC2 ZINC000011978245 555875844 /nfs/dbraw/zinc/87/58/44/555875844.db2.gz CLYIWTLLIPIBNV-UHFFFAOYSA-N 0 0 493.988 2.466 50 0 JEAARN COCCCN1C(=O)C[C@@](CC(=O)N(C)CCc2ccccn2)(c2ccccc2OC)C1=O ZINC000011997467 555879282 /nfs/dbraw/zinc/87/92/82/555879282.db2.gz JZGMNQICNSPOFA-VWLOTQADSA-N 0 0 453.539 2.215 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)s1 ZINC000022131148 555880124 /nfs/dbraw/zinc/88/01/24/555880124.db2.gz FOTHNLAGFAVEOG-UHFFFAOYSA-N 0 0 468.578 2.495 50 0 JEAARN Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000011998031 555880667 /nfs/dbraw/zinc/88/06/67/555880667.db2.gz GPXPVPAZVZTABA-SJLPKXTDSA-N 0 0 481.596 2.016 50 0 JEAARN CC1CCN([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c2ccco2)CC1 ZINC000011998439 555881004 /nfs/dbraw/zinc/88/10/04/555881004.db2.gz CLRDCSBKDYRLNJ-LJQANCHMSA-N 0 0 481.596 2.098 50 0 JEAARN COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000015182221 555882332 /nfs/dbraw/zinc/88/23/32/555882332.db2.gz PHPNJDGAYHUGQH-UHFFFAOYSA-N 0 0 487.578 2.207 50 0 JEAARN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)C1 ZINC000012004410 555883360 /nfs/dbraw/zinc/88/33/60/555883360.db2.gz DFAAQJXUUWCZMX-KRWDZBQOSA-N 0 0 458.602 2.197 50 0 JEAARN CCOC(=O)N1CCC(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)CC1 ZINC000012004416 555883364 /nfs/dbraw/zinc/88/33/64/555883364.db2.gz ZQOGZZCGAPKXJZ-UHFFFAOYSA-N 0 0 473.617 2.133 50 0 JEAARN COc1ccc(CNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1OC ZINC000012004732 555883408 /nfs/dbraw/zinc/88/34/08/555883408.db2.gz UGKKQZDWOYKBQK-UHFFFAOYSA-N 0 0 470.569 2.121 50 0 JEAARN O=C(NCc1nnc2ccccn21)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000022192322 555883415 /nfs/dbraw/zinc/88/34/15/555883415.db2.gz CTAGLIOJCFCHQP-UHFFFAOYSA-N 0 0 490.589 2.166 50 0 JEAARN CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCNC(=O)[C@H]3CC(=O)OC)cc(NC(C)=O)c21 ZINC000012022737 555885721 /nfs/dbraw/zinc/88/57/21/555885721.db2.gz PRLVQMYUAFEROW-HXUWFJFHSA-N 0 0 495.511 2.324 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000012029928 555886551 /nfs/dbraw/zinc/88/65/51/555886551.db2.gz NEUVRXIPAKUDMC-GOSISDBHSA-N 0 0 451.522 2.076 50 0 JEAARN COc1ccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)cc1OC ZINC000012031402 555886922 /nfs/dbraw/zinc/88/69/22/555886922.db2.gz BWKOOOZPWFFFQU-CQSZACIVSA-N 0 0 457.501 2.056 50 0 JEAARN COc1ccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)cc1OC ZINC000012031403 555886932 /nfs/dbraw/zinc/88/69/32/555886932.db2.gz BWKOOOZPWFFFQU-AWEZNQCLSA-N 0 0 457.501 2.056 50 0 JEAARN O=C(Nc1ccc(F)c(F)c1F)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F ZINC000012031527 555887036 /nfs/dbraw/zinc/88/70/36/555887036.db2.gz JBHZPRZETBUHKE-SNVBAGLBSA-N 0 0 451.419 2.456 50 0 JEAARN CCCCN1c2ccccc2/C(=c2/sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)C1=O ZINC000015229624 555889010 /nfs/dbraw/zinc/88/90/10/555889010.db2.gz DNHCWBYXQFHCNY-MRCUWXFGSA-N 0 0 458.543 2.475 50 0 JEAARN COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)Cc2c(C)noc2C)CC3)cc1 ZINC000012035883 555889127 /nfs/dbraw/zinc/88/91/27/555889127.db2.gz PSCMSFTXBADCJL-UHFFFAOYSA-N 0 0 494.548 2.028 50 0 JEAARN COc1cc2nc(CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)[nH]c(=O)c2cc1OC ZINC000022247406 555897578 /nfs/dbraw/zinc/89/75/78/555897578.db2.gz BHBYDTFVRNCOTO-UHFFFAOYSA-N 0 0 496.593 2.173 50 0 JEAARN O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c1ncn(Cc1ccccc1F)c2=O ZINC000012071583 555901582 /nfs/dbraw/zinc/90/15/82/555901582.db2.gz LZYJGMUOTNEGLN-VURMDHGXSA-N 0 0 461.453 2.339 50 0 JEAARN COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O ZINC000012074696 555902197 /nfs/dbraw/zinc/90/21/97/555902197.db2.gz UGAOOTOQVXLOAW-UHFFFAOYSA-N 0 0 460.508 2.396 50 0 JEAARN CS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000015409947 555904450 /nfs/dbraw/zinc/90/44/50/555904450.db2.gz JJGAEPRQTFBSAP-UHFFFAOYSA-N 0 0 487.603 2.188 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)C[C@]3(c4ccccc4Cl)CC(=O)N(C)C3=O)CC2)cc1 ZINC000012097263 555904813 /nfs/dbraw/zinc/90/48/13/555904813.db2.gz ZXXUCXNOEKOKND-VWLOTQADSA-N 0 0 483.952 2.350 50 0 JEAARN CCN(CC)C(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000015415083 555906913 /nfs/dbraw/zinc/90/69/13/555906913.db2.gz VEVHUSBNABIZQP-FQEVSTJZSA-N 0 0 464.526 2.459 50 0 biogenic JEAARN COc1cc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc(OC)c1 ZINC000015431022 555908444 /nfs/dbraw/zinc/90/84/44/555908444.db2.gz GHEMRNUDAGAZBO-UHFFFAOYSA-N 0 0 464.540 2.305 50 0 JEAARN C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O ZINC000015438110 555908796 /nfs/dbraw/zinc/90/87/96/555908796.db2.gz KKIDBBBRQYUHQN-NYHFZMIOSA-N 0 0 474.539 2.197 50 0 JEAARN CCCCn1c2nc(CCC(=O)N3CCN(c4ccccn4)CC3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000015518575 555912740 /nfs/dbraw/zinc/91/27/40/555912740.db2.gz WSFFSLMVIPCQMP-UHFFFAOYSA-N 0 0 481.601 2.019 50 0 JEAARN CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1 ZINC000022276050 555913386 /nfs/dbraw/zinc/91/33/86/555913386.db2.gz GZDWTOHRAAAMKI-UHFFFAOYSA-N 0 0 455.581 2.092 50 0 JEAARN CSCC[C@@H](C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000015545466 555914834 /nfs/dbraw/zinc/91/48/34/555914834.db2.gz QLPYNONCZKKUBP-LIRRHRJNSA-N 0 0 481.530 2.321 50 0 JEAARN CCC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccccc1 ZINC000022282805 555917338 /nfs/dbraw/zinc/91/73/38/555917338.db2.gz VFVIQCTZMGZIDZ-QFIPXVFZSA-N 0 0 472.611 2.335 50 0 JEAARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O ZINC000015613946 555919212 /nfs/dbraw/zinc/91/92/12/555919212.db2.gz WZNZHVCMKGMMQM-WSVYEEACSA-N 0 0 454.449 2.295 50 0 JEAARN COCCC(=O)Nc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2nc(-c3ccccc3)n(C)c21 ZINC000012148858 555920725 /nfs/dbraw/zinc/92/07/25/555920725.db2.gz GXVYYMWAWBQUBJ-KRWDZBQOSA-N 0 0 470.551 2.132 50 0 JEAARN CN(C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)[C@H]1CCOC1 ZINC000012149148 555921017 /nfs/dbraw/zinc/92/10/17/555921017.db2.gz WCASZNWDXOYJRX-CPJSRVTESA-N 0 0 451.523 2.185 50 0 JEAARN COc1cc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(OC)cc1Br ZINC000022320078 555921336 /nfs/dbraw/zinc/92/13/36/555921336.db2.gz UGTAVVPXKVDFFI-UHFFFAOYSA-N 0 0 457.346 2.461 50 0 JEAARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000022325336 555922020 /nfs/dbraw/zinc/92/20/20/555922020.db2.gz NXGZZDBBCSYQNN-HZPDHXFCSA-N 0 0 474.631 2.421 50 0 JEAARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(CC(=O)c2cc(C)n(C(C)C)c2C)c(=O)c1=O ZINC000022340683 555923192 /nfs/dbraw/zinc/92/31/92/555923192.db2.gz SKAZNQJOEWDPEV-UHFFFAOYSA-N 0 0 474.583 2.316 50 0 JEAARN CCOC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N(CC)CC)ccc2OC)CC1 ZINC000022348387 555923866 /nfs/dbraw/zinc/92/38/66/555923866.db2.gz SRQKHLLPFIEWNV-UHFFFAOYSA-N 0 0 469.604 2.108 50 0 JEAARN O=C(COC(=O)c1ccc(CN2CCOCC2)cc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000022357390 555924532 /nfs/dbraw/zinc/92/45/32/555924532.db2.gz HUSZFMSPJODGON-UHFFFAOYSA-N 0 0 455.555 2.470 50 0 JEAARN O=C(NC[C@@H](c1cccs1)N1CCOCC1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000022358412 555925107 /nfs/dbraw/zinc/92/51/07/555925107.db2.gz DFHNBFDTAWVPMD-MJGOQNOKSA-N 0 0 488.635 2.099 50 0 JEAARN COc1ccc(-c2nnc(SCC(=O)N3CCN(CCO)CC3)n2-c2ccccc2)cc1OC ZINC000015671155 555927745 /nfs/dbraw/zinc/92/77/45/555927745.db2.gz RLQWGJBXPRIMGH-UHFFFAOYSA-N 0 0 483.594 2.180 50 0 JEAARN COc1ccc(Br)cc1CNC(=O)CN(C)c1nnc(N2CCCC2=O)s1 ZINC000015672405 555929236 /nfs/dbraw/zinc/92/92/36/555929236.db2.gz VSLRABKNJHVJEW-UHFFFAOYSA-N 0 0 454.350 2.189 50 0 JEAARN O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)C(c1ccccc1)c1ccccc1 ZINC000012164504 555932439 /nfs/dbraw/zinc/93/24/39/555932439.db2.gz SBIIOTFJKLEOFI-UHFFFAOYSA-N 0 0 479.606 2.267 50 0 JEAARN COc1ccc([C@@]2(CC(=O)N3CCN(Cc4cccc(F)c4)C(=O)C3)CC(=O)N(C3CC3)C2=O)cc1 ZINC000012184896 555936454 /nfs/dbraw/zinc/93/64/54/555936454.db2.gz YERNRYWBXPHEKA-HHHXNRCGSA-N 0 0 493.535 2.255 50 0 JEAARN COc1cccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1 ZINC000022664464 555941463 /nfs/dbraw/zinc/94/14/63/555941463.db2.gz LMKRUFIRSIGJJW-GOSISDBHSA-N 0 0 452.511 2.057 50 0 JEAARN COc1cc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1OC ZINC000015677726 555941563 /nfs/dbraw/zinc/94/15/63/555941563.db2.gz KWONGQLBQADTFT-UHFFFAOYSA-N 0 0 464.496 2.154 50 0 JEAARN C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000015678533 555943884 /nfs/dbraw/zinc/94/38/84/555943884.db2.gz AVUMPYVSBYNECJ-MRXNPFEDSA-N 0 0 487.603 2.124 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000015678529 555943950 /nfs/dbraw/zinc/94/39/50/555943950.db2.gz GSKRPIIUCBLNPX-HKUYNNGSSA-N 0 0 493.651 2.327 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCC[C@@H]2CCCC[C@H]21 ZINC000015678531 555943964 /nfs/dbraw/zinc/94/39/64/555943964.db2.gz GSKRPIIUCBLNPX-PKOBYXMFSA-N 0 0 493.651 2.327 50 0 JEAARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000012230386 555944311 /nfs/dbraw/zinc/94/43/11/555944311.db2.gz NOFONUWXDJRIIM-GOSISDBHSA-N 0 0 488.591 2.207 50 0 JEAARN Cc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(C)c1 ZINC000015678666 555944425 /nfs/dbraw/zinc/94/44/25/555944425.db2.gz IZHFQOYFMRLPHQ-UHFFFAOYSA-N 0 0 468.579 2.162 50 0 JEAARN COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1 ZINC000012236921 555944657 /nfs/dbraw/zinc/94/46/57/555944657.db2.gz BKAQXUCELUAYKZ-UHFFFAOYSA-N 0 0 482.518 2.178 50 0 JEAARN COc1ccccc1CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000012243044 555946383 /nfs/dbraw/zinc/94/63/83/555946383.db2.gz CISQOJAGHQWNLS-IDISGSTGSA-N 0 0 492.576 2.498 50 0 JEAARN CCCS(=O)(=O)N1CC(=O)N(c2cccc(OC)c2)[C@@](C)(C(=O)NC2CCCCC2)C1 ZINC000015680208 555947365 /nfs/dbraw/zinc/94/73/65/555947365.db2.gz GRCKBZVTFOPTMI-JOCHJYFZSA-N 0 0 451.589 2.291 50 0 JEAARN C[C@@]1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1 ZINC000015680176 555947403 /nfs/dbraw/zinc/94/74/03/555947403.db2.gz MAFBPOJDZZSRDI-QFIPXVFZSA-N 0 0 453.580 2.417 50 0 JEAARN CC(=O)Nc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCCC2)cc1 ZINC000015680180 555947423 /nfs/dbraw/zinc/94/74/23/555947423.db2.gz LHAVQVJDSIXPKG-QHCPKHFHSA-N 0 0 478.615 2.241 50 0 JEAARN O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccnc1 ZINC000012321288 555951423 /nfs/dbraw/zinc/95/14/23/555951423.db2.gz YGQFKLATHCSIKI-HNNXBMFYSA-N 0 0 450.948 2.281 50 0 JEAARN O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccnc1 ZINC000012321287 555951501 /nfs/dbraw/zinc/95/15/01/555951501.db2.gz YGQFKLATHCSIKI-OAHLLOKOSA-N 0 0 450.948 2.281 50 0 JEAARN COc1ccccc1[C@H]1NC2=NCN(CCCN3CCOCC3)CN2c2nc3ccccc3n21 ZINC000012322049 555952021 /nfs/dbraw/zinc/95/20/21/555952021.db2.gz JKDLLXMVDBXVTH-QHCPKHFHSA-N 0 0 461.570 2.310 50 0 JEAARN C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NCc1ccco1 ZINC000012322606 555952369 /nfs/dbraw/zinc/95/23/69/555952369.db2.gz HSQZUFNHBAKYKP-GJZGRUSLSA-N 0 0 453.948 2.155 50 0 JEAARN Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)no1 ZINC000022843284 555956663 /nfs/dbraw/zinc/95/66/63/555956663.db2.gz PQQQYVJEIDIVCP-UHFFFAOYSA-N 0 0 458.519 2.440 50 0 JEAARN CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1 ZINC000022849455 555956807 /nfs/dbraw/zinc/95/68/07/555956807.db2.gz AASQJKKJIVBMNF-JOCHJYFZSA-N 0 0 485.673 2.499 50 0 JEAARN O=C(NCCNC(=O)c1cccnc1)c1nc(Cn2c3ccccc3nc2C(F)(F)F)no1 ZINC000012360426 555957172 /nfs/dbraw/zinc/95/71/72/555957172.db2.gz JOVZIQFJDPUHFZ-UHFFFAOYSA-N 0 0 459.388 2.041 50 0 JEAARN CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)NCCCN3CCOCC3)c2)CC1 ZINC000015722431 555957385 /nfs/dbraw/zinc/95/73/85/555957385.db2.gz BQGHRVWJEBCESE-UHFFFAOYSA-N 0 0 476.643 2.291 50 0 JEAARN CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(=O)OC)C2 ZINC000012361170 555957438 /nfs/dbraw/zinc/95/74/38/555957438.db2.gz MJWBSCASIIDWIN-UHFFFAOYSA-N 0 0 465.553 2.035 50 0 JEAARN CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 ZINC000022851487 555957915 /nfs/dbraw/zinc/95/79/15/555957915.db2.gz AYKRHNKRZJDSMW-FQEVSTJZSA-N 0 0 456.518 2.059 50 0 JEAARN CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 ZINC000022851489 555957920 /nfs/dbraw/zinc/95/79/20/555957920.db2.gz UYZACCIRAYUMDI-OAQYLSRUSA-N 0 0 470.545 2.306 50 0 JEAARN CC(=O)Nc1ccc(CNC(=O)CSc2nnc(COc3ccc4c(c3)OCO4)n2C)cc1 ZINC000012364360 555959322 /nfs/dbraw/zinc/95/93/22/555959322.db2.gz XMKFYNSQVBRJPT-UHFFFAOYSA-N 0 0 469.523 2.490 50 0 JEAARN COc1ccc(-c2noc(CN3CCC[C@@H](C(=O)N4CCN(c5ncccn5)CC4)C3)n2)cc1OC ZINC000015726085 555962972 /nfs/dbraw/zinc/96/29/72/555962972.db2.gz MRYPOQXTKRNJFR-LJQANCHMSA-N 0 0 493.568 2.105 50 0 JEAARN O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 ZINC000022920056 555973660 /nfs/dbraw/zinc/97/36/60/555973660.db2.gz LJWIZEAFRARHNE-UHFFFAOYSA-N 0 0 497.665 2.032 50 0 JEAARN O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 ZINC000012391351 555974751 /nfs/dbraw/zinc/97/47/51/555974751.db2.gz SDHVXNVLQXLGAX-MRXNPFEDSA-N 0 0 459.462 2.126 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)nc3n(c4=O)CCC3)CC2)c(C)c1 ZINC000015756836 555985233 /nfs/dbraw/zinc/98/52/33/555985233.db2.gz WSTQCWROJRBEIW-UHFFFAOYSA-N 0 0 466.563 2.106 50 0 JEAARN COc1ccc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000022932629 555985238 /nfs/dbraw/zinc/98/52/38/555985238.db2.gz CPTMXVGAMOXZKK-UHFFFAOYSA-N 0 0 472.611 2.236 50 0 JEAARN C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1 ZINC000022932842 555985676 /nfs/dbraw/zinc/98/56/76/555985676.db2.gz WNWNLPCXJFVYDI-CALCHBBNSA-N 0 0 498.409 2.352 50 0 JEAARN O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000015766636 555985852 /nfs/dbraw/zinc/98/58/52/555985852.db2.gz ASRPZKROKAOICW-UHFFFAOYSA-N 0 0 451.980 2.060 50 0 JEAARN CCOc1ccc(CNC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc1OC ZINC000015768011 555986432 /nfs/dbraw/zinc/98/64/32/555986432.db2.gz LLBWYYXIYMULDB-UHFFFAOYSA-N 0 0 470.551 2.358 50 0 JEAARN O=C(CCS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)NCc1ccc2c(c1)OCO2 ZINC000015768673 555986998 /nfs/dbraw/zinc/98/69/98/555986998.db2.gz UPGHKTPPQKGGHZ-UHFFFAOYSA-N 0 0 456.520 2.195 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCc1ccc(C)cc1 ZINC000015775531 555993659 /nfs/dbraw/zinc/99/36/59/555993659.db2.gz ZYQQLOFCSNGYSX-HSZRJFAPSA-N 0 0 455.580 2.416 50 0 JEAARN CCCCN(C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000022962623 555993832 /nfs/dbraw/zinc/99/38/32/555993832.db2.gz QPDKVEHCKNTHRK-SFHVURJKSA-N 0 0 471.558 2.339 50 0 JEAARN CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CN3CSCC3=O)cc2Cl)c1 ZINC000022974859 555994768 /nfs/dbraw/zinc/99/47/68/555994768.db2.gz QQKDJWWJFXWKKK-UHFFFAOYSA-N 0 0 467.956 2.467 50 0 JEAARN COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)O[C@H](C)C(=O)N3CCOCC3)c2)cc1 ZINC000012526316 555994799 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ZINC000028945100 556344386 /nfs/dbraw/zinc/34/43/86/556344386.db2.gz DKQOFLIYZPAQGU-UHFFFAOYSA-N 0 0 456.572 2.000 50 0 JEAARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 ZINC000013127723 556344448 /nfs/dbraw/zinc/34/44/48/556344448.db2.gz SJUCLLBWPYDSRD-UHFFFAOYSA-N 0 0 456.503 2.396 50 0 JEAARN O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)OCc1cc(=O)n2cc(Cl)ccc2n1 ZINC000019357452 556344946 /nfs/dbraw/zinc/34/49/46/556344946.db2.gz SXQVIDPTZVDBFJ-HSZRJFAPSA-N 0 0 466.881 2.175 50 0 JEAARN C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1 ZINC000019357395 556344961 /nfs/dbraw/zinc/34/49/61/556344961.db2.gz YNEMUFFPDGVAPG-UWVGGRQHSA-N 0 0 456.870 2.484 50 0 JEAARN COc1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn32)cc1S(=O)(=O)N1CCCC1 ZINC000029074038 556346126 /nfs/dbraw/zinc/34/61/26/556346126.db2.gz NCSQZCKMJMPRCP-QGZVFWFLSA-N 0 0 455.540 2.500 50 0 JEAARN COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1cc(=O)oc2cc(OC)ccc12 ZINC000019420094 556348253 /nfs/dbraw/zinc/34/82/53/556348253.db2.gz UJFDHUKIBRSRQD-AREMUKBSSA-N 0 0 492.484 2.470 50 0 JEAARN CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C ZINC000013128805 556348998 /nfs/dbraw/zinc/34/89/98/556348998.db2.gz BLKWREKLSUEYHY-UHFFFAOYSA-N 0 0 461.584 2.475 50 0 JEAARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O ZINC000013128872 556349551 /nfs/dbraw/zinc/34/95/51/556349551.db2.gz MRFJVKWEOGNYBV-YWZLYKJASA-N 0 0 454.618 2.149 50 0 JEAARN Cc1cnc2c(cccc2S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 ZINC000029328045 556350669 /nfs/dbraw/zinc/35/06/69/556350669.db2.gz NKEKUHUXGCVLOM-HXUWFJFHSA-N 0 0 453.520 2.216 50 0 JEAARN CCCn1c(COC(=O)[C@@H](C)NC(=O)C(C)(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000029682388 556355136 /nfs/dbraw/zinc/35/51/36/556355136.db2.gz HHJNSVLYIOZZFH-CQSZACIVSA-N 0 0 452.577 2.291 50 0 JEAARN CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2C ZINC000019625731 556358635 /nfs/dbraw/zinc/35/86/35/556358635.db2.gz NOMWJBYKKXFLAY-UHFFFAOYSA-N 0 0 457.918 2.178 50 0 JEAARN CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1 ZINC000013133934 556360627 /nfs/dbraw/zinc/36/06/27/556360627.db2.gz KYEMYNDTDDVDOI-UHFFFAOYSA-N 0 0 483.502 2.303 50 0 JEAARN C[C@@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)C[C@@H](C)O1 ZINC000013134074 556361351 /nfs/dbraw/zinc/36/13/51/556361351.db2.gz KKMXPFOYQISHQH-TVFCKZIOSA-N 0 0 464.584 2.207 50 0 JEAARN O=C(Cn1nc(-c2cccs2)oc1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000029992100 556362159 /nfs/dbraw/zinc/36/21/59/556362159.db2.gz GNBUUWLJNVWCON-UHFFFAOYSA-N 0 0 458.525 2.021 50 0 JEAARN COCCN1C(=O)C[C@](CC(=O)N2CCN(C)C[C@@H]2c2ccccc2)(c2ccccc2OC)C1=O ZINC000019740147 556364168 /nfs/dbraw/zinc/36/41/68/556364168.db2.gz MITRPKJJICJWJS-AJTFRIOCSA-N 0 0 479.577 2.244 50 0 JEAARN CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)CC(=O)Nc1ccccc1OC ZINC000013134889 556365071 /nfs/dbraw/zinc/36/50/71/556365071.db2.gz NPMCYMUELIDVJE-UHFFFAOYSA-N 0 0 462.572 2.153 50 0 JEAARN CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1COc2ccccc2O1 ZINC000013134957 556365367 /nfs/dbraw/zinc/36/53/67/556365367.db2.gz JZRGUUUINJDMBG-NRFANRHFSA-N 0 0 462.524 2.273 50 0 JEAARN COc1cc(Cl)c(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1OC ZINC000019743579 556365502 /nfs/dbraw/zinc/36/55/02/556365502.db2.gz ZILLLXVLSSTNEE-UHFFFAOYSA-N 0 0 492.001 2.486 50 0 JEAARN COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1cccc(Cl)c1)CC2 ZINC000019743910 556365583 /nfs/dbraw/zinc/36/55/83/556365583.db2.gz FLWWBNOJSRDPPZ-UHFFFAOYSA-N 0 0 473.957 2.348 50 0 JEAARN COc1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1OC ZINC000030497393 556365709 /nfs/dbraw/zinc/36/57/09/556365709.db2.gz ADQSKLKEJOMHIT-UHFFFAOYSA-N 0 0 459.568 2.337 50 0 JEAARN COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(F)c1F)CC2 ZINC000019745492 556365995 /nfs/dbraw/zinc/36/59/95/556365995.db2.gz GQESJZOLKBFSMR-IBGZPJMESA-N 0 0 489.519 2.361 50 0 JEAARN Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000030595682 556368604 /nfs/dbraw/zinc/36/86/04/556368604.db2.gz GGCITMMDUSFTSG-HNNXBMFYSA-N 0 0 473.521 2.389 50 0 JEAARN C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Br)s1 ZINC000013137899 556368949 /nfs/dbraw/zinc/36/89/49/556368949.db2.gz XOWPNMJKLIZVLL-VIFPVBQESA-N 0 0 457.327 2.364 50 0 JEAARN CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCCC3 ZINC000019796955 556374793 /nfs/dbraw/zinc/37/47/93/556374793.db2.gz PIXQBQBFFWNLNF-LBPRGKRZSA-N 0 0 450.586 2.454 50 0 JEAARN Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000019797031 556374862 /nfs/dbraw/zinc/37/48/62/556374862.db2.gz FLKZBTGJNWZGGT-SFTDATJTSA-N 0 0 469.028 2.410 50 0 JEAARN O=C(CN1CCOCC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCOCC4)ccc3o2)cc1 ZINC000019817993 556384848 /nfs/dbraw/zinc/38/48/48/556384848.db2.gz SECLMLUYNGESCL-UHFFFAOYSA-N 0 0 479.537 2.036 50 0 JEAARN CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1 ZINC000030962355 556389992 /nfs/dbraw/zinc/38/99/92/556389992.db2.gz XAFRKDXZZCGIEA-UHFFFAOYSA-N 0 0 458.536 2.408 50 0 JEAARN CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000019820972 556391061 /nfs/dbraw/zinc/39/10/61/556391061.db2.gz HDFOCSKQRWDCLZ-REWPJTCUSA-N 0 0 479.620 2.264 50 0 JEAARN CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C[C@@H]1COc2ccccc2O1 ZINC000031174186 556394056 /nfs/dbraw/zinc/39/40/56/556394056.db2.gz FKXLGIHYFBPUGZ-GOSISDBHSA-N 0 0 494.013 2.335 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)Nc3ccc(F)c(F)c3)C2)s1 ZINC000031414177 556396695 /nfs/dbraw/zinc/39/66/95/556396695.db2.gz JACNCLGAWKTKAG-ZDUSSCGKSA-N 0 0 457.524 2.490 50 0 JEAARN CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CN1CCN(CCO)CC1 ZINC000019830897 556398061 /nfs/dbraw/zinc/39/80/61/556398061.db2.gz UYNUSFRRBOJRBS-UHFFFAOYSA-N 0 0 482.375 2.153 50 0 JEAARN O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CSC[C@H]1C(=O)N1CCOCC1 ZINC000031650541 556400975 /nfs/dbraw/zinc/40/09/75/556400975.db2.gz JDBUVVGPUJRZPY-IBGZPJMESA-N 0 0 479.555 2.000 50 0 JEAARN CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc1O2 ZINC000032069509 556413114 /nfs/dbraw/zinc/41/31/14/556413114.db2.gz LHKRDVVRFPVGFO-UHFFFAOYSA-N 0 0 451.479 2.149 50 0 JEAARN COc1ccccc1N1CCN(C(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)CC1 ZINC000032092786 556414846 /nfs/dbraw/zinc/41/48/46/556414846.db2.gz FEAZYRRCQSUFRO-UHFFFAOYSA-N 0 0 452.511 2.161 50 0 JEAARN O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(CCOCCO)CC1 ZINC000032094716 556415427 /nfs/dbraw/zinc/41/54/27/556415427.db2.gz WGWGOQPNBARKQT-DEOSSOPVSA-N 0 0 453.539 2.499 50 0 JEAARN COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)c3c1CN(C)CC3)OCO2 ZINC000032124311 556426881 /nfs/dbraw/zinc/42/68/81/556426881.db2.gz NKRIPPODVTXWFV-OAHLLOKOSA-N 0 0 493.516 2.439 50 0 biogenic JEAARN C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N2CCOCC2)n1C ZINC000032579285 556446463 /nfs/dbraw/zinc/44/64/63/556446463.db2.gz NLRHVWBMPHJGCL-GFCCVEGCSA-N 0 0 468.377 2.020 50 0 JEAARN Clc1ccc(CSc2ncn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1 ZINC000032598790 556450168 /nfs/dbraw/zinc/45/01/68/556450168.db2.gz SLOKMAZUUQKHKU-UHFFFAOYSA-N 0 0 474.978 2.071 50 0 JEAARN Cn1c2ccc(S(=O)(=O)Nc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc2n(C)c1=O ZINC000032643045 556465514 /nfs/dbraw/zinc/46/55/14/556465514.db2.gz XOHGTKKZVPDMIW-UHFFFAOYSA-N 0 0 495.561 2.233 50 0 JEAARN CC[C@@H](C)N(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000032667913 556467039 /nfs/dbraw/zinc/46/70/39/556467039.db2.gz SLBWESOGMKYIMU-ZBFHGGJFSA-N 0 0 475.596 2.015 50 0 JEAARN CC[C@H](C)N(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000032667911 556467065 /nfs/dbraw/zinc/46/70/65/556467065.db2.gz SLBWESOGMKYIMU-GOEBONIOSA-N 0 0 475.596 2.015 50 0 JEAARN COc1cccc(NC(=O)[C@@H](OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2)c1 ZINC000032669931 556467671 /nfs/dbraw/zinc/46/76/71/556467671.db2.gz IRVWDKAUDKWVJD-GCJKJVERSA-N 0 0 499.545 2.084 50 0 JEAARN O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cnc2n(c1=O)CCS2 ZINC000032688984 556470727 /nfs/dbraw/zinc/47/07/27/556470727.db2.gz VDXNJRTXNCUWGU-UHFFFAOYSA-N 0 0 454.961 2.429 50 0 JEAARN O=C(CCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1 ZINC000032716729 556473306 /nfs/dbraw/zinc/47/33/06/556473306.db2.gz BKEGTWZMVFQQGJ-UHFFFAOYSA-N 0 0 488.585 2.079 50 0 JEAARN NC(=O)[C@@H]1CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c2ccccc2O1 ZINC000032719589 556474218 /nfs/dbraw/zinc/47/42/18/556474218.db2.gz UDBWHAUETLLTQG-HNNXBMFYSA-N 0 0 452.517 2.466 50 0 JEAARN C[C@@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(=O)O1 ZINC000032736367 556477675 /nfs/dbraw/zinc/47/76/75/556477675.db2.gz HHPLHILYXKSQCW-FOIQADDNSA-N 0 0 462.499 2.197 50 0 JEAARN Cc1nc(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 ZINC000032738747 556479277 /nfs/dbraw/zinc/47/92/77/556479277.db2.gz NBMTXGXHIJQUGN-CYBMUJFWSA-N 0 0 476.603 2.094 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCc2cc3c(c(Cl)c2)OCO3)cc1 ZINC000032739499 556479616 /nfs/dbraw/zinc/47/96/16/556479616.db2.gz OILAJXNWVTUGBY-LLVKDONJSA-N 0 0 454.888 2.437 50 0 JEAARN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000032739722 556479799 /nfs/dbraw/zinc/47/97/99/556479799.db2.gz WICJFOWGDYOBJD-UHFFFAOYSA-N 0 0 466.943 2.389 50 0 JEAARN COc1ccc([C@@H](CNC(=O)c2cccc(CS(C)(=O)=O)c2)N2CCOCC2)cc1OC ZINC000032740746 556480462 /nfs/dbraw/zinc/48/04/62/556480462.db2.gz IVMVWOYVRGDPEH-HXUWFJFHSA-N 0 0 462.568 2.052 50 0 JEAARN CCn1c(CCC(=O)NCCc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032741213 556480926 /nfs/dbraw/zinc/48/09/26/556480926.db2.gz SIFIAIGQNQBMJK-UHFFFAOYSA-N 0 0 472.567 2.327 50 0 JEAARN C[C@H](OC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2 ZINC000032741768 556481454 /nfs/dbraw/zinc/48/14/54/556481454.db2.gz QLYDRDPMSIYNJU-XHQHKUDBSA-N 0 0 484.549 2.464 50 0 JEAARN Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1 ZINC000032745237 556483149 /nfs/dbraw/zinc/48/31/49/556483149.db2.gz SMCFDJAKRNKBPR-UHFFFAOYSA-N 0 0 468.945 2.497 50 0 JEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)C1=O ZINC000032753270 556485749 /nfs/dbraw/zinc/48/57/49/556485749.db2.gz HHFBIQBPAZERCB-LNFHGXOESA-N 0 0 475.593 2.292 50 0 JEAARN O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)NC(=O)NCCc1cccs1 ZINC000032764688 556488474 /nfs/dbraw/zinc/48/84/74/556488474.db2.gz XVBZUHJAZVXZLF-HXUWFJFHSA-N 0 0 456.568 2.397 50 0 JEAARN C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)C(=O)N1CCNC1=O ZINC000032776105 556490972 /nfs/dbraw/zinc/49/09/72/556490972.db2.gz FJGNDFOQHGRXRX-SFHVURJKSA-N 0 0 499.589 2.427 50 0 JEAARN O=c1cc(CN2CCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)nc2sccn21 ZINC000032809725 556499642 /nfs/dbraw/zinc/49/96/42/556499642.db2.gz XPAJOMMHGDEFHJ-UHFFFAOYSA-N 0 0 458.487 2.372 50 0 JEAARN CCCn1c2ccc(S(N)(=O)=O)cc2n(CC(=O)Nc2sc(CC)cc2C(=O)OCC)c1=O ZINC000032810186 556500707 /nfs/dbraw/zinc/50/07/07/556500707.db2.gz HPVROPOCCIMNOA-UHFFFAOYSA-N 0 0 494.595 2.300 50 0 JEAARN CCc1nn2c(nc(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)cc2=O)s1 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SCEQACNZUBJXDW-LNLFQRSKSA-N 0 0 476.574 2.127 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2C)C[C@H]1C ZINC000245325511 570064266 /nfs/dbraw/zinc/06/42/66/570064266.db2.gz AKPZRYUYBZDJCI-VGOFRKELSA-N 0 0 487.601 2.334 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1 ZINC000245328315 570065694 /nfs/dbraw/zinc/06/56/94/570065694.db2.gz MZUWKXGSLCBCMR-BTYIYWSLSA-N 0 0 458.534 2.282 50 0 JEAARN CCCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)C1 ZINC000245330016 570066571 /nfs/dbraw/zinc/06/65/71/570066571.db2.gz WNNZCILCWJVXFP-MJGOQNOKSA-N 0 0 494.621 2.399 50 0 JEAARN CSCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000247966988 570071874 /nfs/dbraw/zinc/07/18/74/570071874.db2.gz SOMPFDSHVDNWIO-KZNAEPCWSA-N 0 0 467.613 2.172 50 0 JEAARN Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)[C@@H]5CCCC[C@H]5C4=O)CC3)n2)cc1 ZINC000248065928 570073454 /nfs/dbraw/zinc/07/34/54/570073454.db2.gz FSGFEEMKJNZGDK-DFQSSKMNSA-N 0 0 465.554 2.253 50 0 JEAARN CCCCN1C(=O)CC[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccccc1OC ZINC000248230269 570076452 /nfs/dbraw/zinc/07/64/52/570076452.db2.gz KOXMMSHBLINRAX-ZCVJKFOLSA-N 0 0 491.654 2.106 50 0 JEAARN CC(=O)N[C@@H]1[C@H](O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000252177646 570079852 /nfs/dbraw/zinc/07/98/52/570079852.db2.gz SHMLRWVBTJRTCU-RDELPSFTSA-N 0 0 485.574 2.120 50 0 JEAARN COC(=O)c1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(OC)c(OC)c3)N3N=CC=C[C@H]23)C1O ZINC000252346799 570079898 /nfs/dbraw/zinc/07/98/98/570079898.db2.gz DFOCVBLERFIDIK-MNAPGUCWSA-N 0 0 489.484 2.087 50 0 JEAARN CN1C(=O)N(C2CCCCC2)[C@H]2O[C@H]([C@H]3O[C@@H]4[C@H](O3)N(C)C(=O)N4C3CCCCC3)O[C@H]21 ZINC000252383354 570080185 /nfs/dbraw/zinc/08/01/85/570080185.db2.gz MGAMHFAZKYARCL-UEDNIHKISA-N 0 0 450.536 2.437 50 0 JEAARN O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(CCc3ccccn3)CC2)CC1 ZINC000252430789 570080388 /nfs/dbraw/zinc/08/03/88/570080388.db2.gz KARHOAOLRHIAJM-HCGLCNNCSA-N 0 0 491.636 2.121 50 0 JEAARN O=C(C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000252538759 570083221 /nfs/dbraw/zinc/08/32/21/570083221.db2.gz NGZZXIGJUQLFCS-PLMTUMEDSA-N 0 0 473.533 2.033 50 0 JEAARN COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC ZINC000252548598 570083338 /nfs/dbraw/zinc/08/33/38/570083338.db2.gz QFNSRFPXSTUJCU-RTBURBONSA-N 0 0 455.511 2.001 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC ZINC000252622844 570087707 /nfs/dbraw/zinc/08/77/07/570087707.db2.gz ODYIDRCCBOQJFK-HXUWFJFHSA-N 0 0 475.526 2.129 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000252668210 570091264 /nfs/dbraw/zinc/09/12/64/570091264.db2.gz DYODPRLLAPABDP-OAQYLSRUSA-N 0 0 465.531 2.211 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000252668814 570091369 /nfs/dbraw/zinc/09/13/69/570091369.db2.gz FRBIHCBOMYBTCW-NRFANRHFSA-N 0 0 466.490 2.473 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000252668815 570091385 /nfs/dbraw/zinc/09/13/85/570091385.db2.gz FRBIHCBOMYBTCW-OAQYLSRUSA-N 0 0 466.490 2.473 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=C3c4ccccc4N(C)C3=O)c(=O)n2[C@H]1c1ccccc1OC ZINC000252671606 570092518 /nfs/dbraw/zinc/09/25/18/570092518.db2.gz NSWSOOHDPSSCSR-NRFANRHFSA-N 0 0 489.553 2.154 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000252671754 570092594 /nfs/dbraw/zinc/09/25/94/570092594.db2.gz ODMOVPCWMHXJNE-NRFANRHFSA-N 0 0 481.530 2.186 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000252677766 570094041 /nfs/dbraw/zinc/09/40/41/570094041.db2.gz ZTFWHGJFDYRARV-NRFANRHFSA-N 0 0 482.514 2.325 50 0 JEAARN O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccncc1 ZINC000253387472 570095417 /nfs/dbraw/zinc/09/54/17/570095417.db2.gz QLXDFHOYERAOHD-SAABIXHNSA-N 0 0 479.002 2.252 50 0 JEAARN COc1ccc([C@H]2[C@@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC ZINC000253407862 570097175 /nfs/dbraw/zinc/09/71/75/570097175.db2.gz KFYGSWIZNNAVCV-UMYFYFFOSA-N 0 0 481.549 2.039 50 0 biogenic JEAARN COc1ccc([C@@H]2[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC ZINC000253407853 570097213 /nfs/dbraw/zinc/09/72/13/570097213.db2.gz KFYGSWIZNNAVCV-CLMWXKPWSA-N 0 0 481.549 2.039 50 0 biogenic JEAARN O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(O)(Cc2ccc(F)cc2)CC1 ZINC000253427960 570098916 /nfs/dbraw/zinc/09/89/16/570098916.db2.gz ONHMJBQDBWNDGO-HXUWFJFHSA-N 0 0 496.988 2.465 50 0 JEAARN COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H](CC(N)=O)C3C(=O)NC=C(C(=O)OC)C3=O)o2)c1 ZINC000253623670 570105233 /nfs/dbraw/zinc/10/52/33/570105233.db2.gz FHCUJIFZYOQNOS-CQSZACIVSA-N 0 0 498.444 2.120 50 0 biogenic JEAARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C(=O)N3CCOCC3)[C@H]2CO)cc1OC ZINC000257357447 570153615 /nfs/dbraw/zinc/15/36/15/570153615.db2.gz ODPYRBGZSYCQIV-WZOHSFFVSA-N 0 0 471.550 2.493 50 0 JEAARN COc1ccc2[nH]cc(CCNS(=O)(=O)c3c4c(c(OC)c5c3CCN(C)C5=O)OCO4)c2c1 ZINC000263586563 570171936 /nfs/dbraw/zinc/17/19/36/570171936.db2.gz VSTPEBOQMIRINT-UHFFFAOYSA-N 0 0 487.534 2.063 50 0 biogenic JEAARN COc1ccc([C@H]2Cn3nnc(CN4CCC(NC(=O)Cc5c(C)noc5C)CC4)c3CO2)cc1 ZINC000263617914 570173268 /nfs/dbraw/zinc/17/32/68/570173268.db2.gz QJJTZBBCPGYJLE-XMMPIXPASA-N 0 0 480.569 2.486 50 0 JEAARN CC(=O)N1CCC(C(=O)NC2CCN(Cc3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)CC1 ZINC000263618458 570173533 /nfs/dbraw/zinc/17/35/33/570173533.db2.gz TWUOMUUQJJGUGZ-XMMPIXPASA-N 0 0 484.576 2.028 50 0 JEAARN CC(C)N(CCO)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O ZINC000299765400 570175207 /nfs/dbraw/zinc/17/52/07/570175207.db2.gz GHNUDHDAXUMIFX-RUZDIDTESA-N 0 0 453.539 2.167 50 0 JEAARN O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N1CCN(CCOc2ccccc2Cl)CC1 ZINC000334161976 570185013 /nfs/dbraw/zinc/18/50/13/570185013.db2.gz LCXSDXQQTSCSIY-HXUWFJFHSA-N 0 0 470.957 2.394 50 0 JEAARN COc1ccc(OC)c(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000000665784 193885501 /nfs/dbraw/zinc/88/55/01/193885501.db2.gz VASQAMHKALEUIT-UHFFFAOYSA-N 0 0 450.513 2.195 50 0 JEAARN CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000000785178 193913142 /nfs/dbraw/zinc/91/31/42/193913142.db2.gz CBJRKLWCVGTTCL-UHFFFAOYSA-N 0 0 491.566 2.200 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000000885269 193948088 /nfs/dbraw/zinc/94/80/88/193948088.db2.gz OAWDRXQSROSOSL-LYFUXTGPSA-N 0 0 464.499 2.233 50 0 JEAARN COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 ZINC000001050993 194010181 /nfs/dbraw/zinc/01/01/81/194010181.db2.gz JZVDNEOBCFYVBM-UHFFFAOYSA-N 0 0 483.525 2.361 50 0 JEAARN Cn1c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000001078302 194019441 /nfs/dbraw/zinc/01/94/41/194019441.db2.gz ZXILTMWCZBHWSW-UHFFFAOYSA-N 0 0 453.499 2.352 50 0 JEAARN O=C(N[C@@H]1CCS(=O)(=O)C1)c1c2c(sc1NC(=O)[C@@H]1COc3ccccc3O1)CCCC2 ZINC000001480079 194125893 /nfs/dbraw/zinc/12/58/93/194125893.db2.gz GOVAPBKDCLYKBI-DYVFJYSZSA-N 0 0 476.576 2.322 50 0 JEAARN COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000001554609 194127763 /nfs/dbraw/zinc/12/77/63/194127763.db2.gz SEBFKMXJBCUCAI-PQVVKJAFSA-N 0 0 482.441 2.363 50 0 aggregator,endogenous,in-man JEAARN CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1 ZINC000001450162 194123373 /nfs/dbraw/zinc/12/33/73/194123373.db2.gz HBCKOTOEHKKGBX-MOSHPQCFSA-N 0 0 451.504 2.066 50 0 JEAARN O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)C1CCCCC1 ZINC000001862439 194150952 /nfs/dbraw/zinc/15/09/52/194150952.db2.gz NFKIGOGGMFNXKA-NRFANRHFSA-N 0 0 464.444 2.186 50 0 JEAARN O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccccc1Cl ZINC000001875553 194151613 /nfs/dbraw/zinc/15/16/13/194151613.db2.gz BMEUOUBFMLMMMY-IBGZPJMESA-N 0 0 464.787 2.319 50 0 JEAARN COc1ccc(CCN2C(=O)[C@@](NC(=O)CC(C)C)(C(F)(F)F)c3c2[nH]c(=O)[nH]c3=O)cc1OC ZINC000001877178 194152036 /nfs/dbraw/zinc/15/20/36/194152036.db2.gz SIEKGBMOXFHRTD-OAQYLSRUSA-N 0 0 498.458 2.002 50 0 JEAARN COc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1 ZINC000002959121 194180802 /nfs/dbraw/zinc/18/08/02/194180802.db2.gz ARJKQSJLQNXCBI-NHCUHLMSSA-N 0 0 486.619 2.338 50 0 JEAARN COc1ccc(C)cc1NC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000002928983 194172947 /nfs/dbraw/zinc/17/29/47/194172947.db2.gz SCYHTZWZOCYEAB-OAHLLOKOSA-N 0 0 479.580 2.487 50 0 JEAARN COc1cc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1 ZINC000002928959 194172962 /nfs/dbraw/zinc/17/29/62/194172962.db2.gz DITCVTJAYUCWRR-QGZVFWFLSA-N 0 0 495.579 2.187 50 0 JEAARN COc1ccc(NC(=O)Cn2c3ccc(S(=O)(=O)NC4CCCC4)cc3oc2=O)cc1OC ZINC000002929246 194173363 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CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)[C@@H]1CCS(=O)(=O)C1 ZINC000012890537 195172623 /nfs/dbraw/zinc/17/26/23/195172623.db2.gz PSFDGYCBYWAOLV-QGZVFWFLSA-N 0 0 472.629 2.299 50 0 JEAARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000012891143 195173089 /nfs/dbraw/zinc/17/30/89/195173089.db2.gz VUQOZNKUHJDTQB-HRCADAONSA-N 0 0 455.511 2.247 50 0 JEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1O)occ3-c1ccccc1 ZINC000012892074 195173515 /nfs/dbraw/zinc/17/35/15/195173515.db2.gz SXPCDPOSDZZPEX-VQTJNVASSA-N 0 0 467.499 2.331 50 0 biogenic JEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)cc1 ZINC000012892055 195173543 /nfs/dbraw/zinc/17/35/43/195173543.db2.gz QKWWFOHSOVSGSZ-SFHVURJKSA-N 0 0 459.568 2.395 50 0 JEAARN COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC ZINC000012894107 195174589 /nfs/dbraw/zinc/17/45/89/195174589.db2.gz IRKPLGQHGBYIDY-LLHPUKMZSA-N 0 0 464.474 2.353 50 0 biogenic JEAARN O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(I)cc1 ZINC000012894968 195174966 /nfs/dbraw/zinc/17/49/66/195174966.db2.gz NTMFKFOUBKYILS-UHFFFAOYSA-N 0 0 499.374 2.377 50 0 JEAARN CC(C)(C)NC(=O)CN1CCN(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)CC1 ZINC000012895316 195175117 /nfs/dbraw/zinc/17/51/17/195175117.db2.gz SXUHXAOJLHLQPV-UHFFFAOYSA-N 0 0 467.595 2.184 50 0 JEAARN COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5OC)C(=O)[C@@H]24)O3)cc1OC ZINC000012896159 195175373 /nfs/dbraw/zinc/17/53/73/195175373.db2.gz KQPMGRQWGVRVLH-PFMZIPKWSA-N 0 0 464.518 2.358 50 0 JEAARN COc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1 ZINC000012864423 195161060 /nfs/dbraw/zinc/16/10/60/195161060.db2.gz BFVZFZXSRLQZRE-LJQANCHMSA-N 0 0 471.579 2.198 50 0 JEAARN C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000012902412 195178108 /nfs/dbraw/zinc/17/81/08/195178108.db2.gz WJSIEMOCZZINCO-YJBOKZPZSA-N 0 0 458.422 2.450 50 0 JEAARN Cn1nc(C(=O)N2CCN(Cc3cccs3)CC2)cc1C(=O)N1CCN(Cc2cccs2)CC1 ZINC000020616803 195188393 /nfs/dbraw/zinc/18/83/93/195188393.db2.gz XNTJUGVXHCWNSJ-UHFFFAOYSA-N 0 0 498.678 2.459 50 0 JEAARN Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)c1 ZINC000020677473 195202708 /nfs/dbraw/zinc/20/27/08/195202708.db2.gz BMLWAPVCFKKDCA-UHFFFAOYSA-N 0 0 498.605 2.032 50 0 JEAARN CCOCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1C)N2 ZINC000020680469 195204128 /nfs/dbraw/zinc/20/41/28/195204128.db2.gz DYKCGVIKMMBCTE-NRFANRHFSA-N 0 0 459.568 2.499 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(Cl)ccc1F)C(=O)OC ZINC000020722273 195206694 /nfs/dbraw/zinc/20/66/94/195206694.db2.gz QRHWXXIQOKSSMM-YJBOKZPZSA-N 0 0 452.870 2.354 50 0 JEAARN CS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)CC1 ZINC000020728734 195208793 /nfs/dbraw/zinc/20/87/93/195208793.db2.gz JKSNZHFXQWIRBM-UHFFFAOYSA-N 0 0 455.580 2.310 50 0 JEAARN O=C(c1nn(CCc2ccccc2)c2c1CN(Cc1ccncc1)CC2)N1CCNC(=O)CC1 ZINC000020821008 195229456 /nfs/dbraw/zinc/22/94/56/195229456.db2.gz CMWNVHLYHNVIDR-UHFFFAOYSA-N 0 0 458.566 2.041 50 0 JEAARN COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1)C(=O)OC ZINC000020738039 195213846 /nfs/dbraw/zinc/21/38/46/195213846.db2.gz QGXOAMIANUEBNC-MAUKXSAKSA-N 0 0 479.331 2.324 50 0 JEAARN CCOC(=O)C[C@@H](C(=O)OCC)[C@H]1SCC(=O)N1NC(=O)c1ccc2[nH]c(C)c(C)c2c1 ZINC000020741116 195214478 /nfs/dbraw/zinc/21/44/78/195214478.db2.gz VEQUMPMDPSDCOO-IIBYNOLFSA-N 0 0 461.540 2.464 50 0 JEAARN O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020745199 195214796 /nfs/dbraw/zinc/21/47/96/195214796.db2.gz PCJRZCFVFFLYHV-AREMUKBSSA-N 0 0 492.576 2.349 50 0 JEAARN O=C(NCCNS(=O)(=O)c1ccccc1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000020746004 195215067 /nfs/dbraw/zinc/21/50/67/195215067.db2.gz HDMMSCVLQCFBQV-CQSZACIVSA-N 0 0 455.458 2.153 50 0 JEAARN COc1nc(NCCN2CCOCC2)nc(Nc2ccc(I)cc2C)n1 ZINC000020757298 195216307 /nfs/dbraw/zinc/21/63/07/195216307.db2.gz GROCMJIOBXNCKO-UHFFFAOYSA-N 0 0 470.315 2.281 50 0 JEAARN CCOc1nc(NCCN2CCOCC2)nc(Nc2ccc(I)cc2)n1 ZINC000020757252 195216492 /nfs/dbraw/zinc/21/64/92/195216492.db2.gz AQNHAKJGUDJJLE-UHFFFAOYSA-N 0 0 470.315 2.363 50 0 JEAARN CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000020761861 195218237 /nfs/dbraw/zinc/21/82/37/195218237.db2.gz RQXSEDKSTYIWBG-UHFFFAOYSA-N 0 0 453.904 2.329 50 0 JEAARN C[C@@]1(C2CCN(C(=O)c3ccc(-c4ccco4)cc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020781763 195224942 /nfs/dbraw/zinc/22/49/42/195224942.db2.gz SFYQZKHQBBGNHA-SANMLTNESA-N 0 0 480.565 2.442 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(Cc1cnn(C)c1C)CC2 ZINC000020909906 195245933 /nfs/dbraw/zinc/24/59/33/195245933.db2.gz GFKSZJFPHIAEJG-UHFFFAOYSA-N 0 0 455.584 2.291 50 0 JEAARN O=C(N1CCC([C@]2(Cc3ccccc3)NC(=O)NC2=O)CC1)C1(N2CCOCC2)CCCCC1 ZINC000020916434 195246712 /nfs/dbraw/zinc/24/67/12/195246712.db2.gz PAYXRXHHORUYMR-SANMLTNESA-N 0 0 468.598 2.081 50 0 JEAARN O=C(NCCCN1CCOCC1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000020915842 195246843 /nfs/dbraw/zinc/24/68/43/195246843.db2.gz COAWPCOOIFHZOV-UHFFFAOYSA-N 0 0 476.537 2.388 50 0 JEAARN COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 ZINC000020858312 195232688 /nfs/dbraw/zinc/23/26/88/195232688.db2.gz GLPJNCRVZBHVBY-IBGZPJMESA-N 0 0 496.925 2.318 50 0 JEAARN CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1 ZINC000020892604 195237454 /nfs/dbraw/zinc/23/74/54/195237454.db2.gz BNNYXFPNJTWFKD-KRWDZBQOSA-N 0 0 453.358 2.299 50 0 JEAARN CCOC(=O)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)CC1 ZINC000020893826 195238536 /nfs/dbraw/zinc/23/85/36/195238536.db2.gz GQZJEIIAUZTBQD-UHFFFAOYSA-N 0 0 460.556 2.087 50 0 JEAARN C[C@@]1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1 ZINC000020928143 195249674 /nfs/dbraw/zinc/24/96/74/195249674.db2.gz QAWYLDMBVWEERH-QFIPXVFZSA-N 0 0 453.580 2.417 50 0 JEAARN COC(=O)CCNC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000020987711 195261206 /nfs/dbraw/zinc/26/12/06/195261206.db2.gz VDKQILPICDAVMV-UHFFFAOYSA-N 0 0 451.531 2.135 50 0 JEAARN Cn1c2cc(NS(=O)(=O)c3ccc(Br)cc3)c(N3CCCC3)cc2n(C)c(=O)c1=O ZINC000020991643 195262153 /nfs/dbraw/zinc/26/21/53/195262153.db2.gz SYSJHYRWLXIIAV-UHFFFAOYSA-N 0 0 493.383 2.401 50 0 JEAARN C[C@@]1(C2CCN(C(=O)C=Cc3ccccc3Cl)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020999447 195265507 /nfs/dbraw/zinc/26/55/07/195265507.db2.gz SWLFSMNXQPOEFN-JXSPYEIYSA-N 0 0 474.989 2.235 50 0 JEAARN COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(OC)c(OC)c2)s1 ZINC000021011187 195266629 /nfs/dbraw/zinc/26/66/29/195266629.db2.gz RNJLMZHHHVHADD-UHFFFAOYSA-N 0 0 464.529 2.281 50 0 JEAARN COc1ccc(OC)c(CNC(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c1 ZINC000021022549 195267786 /nfs/dbraw/zinc/26/77/86/195267786.db2.gz UNEUPNIGAQDIJK-JOCHJYFZSA-N 0 0 487.578 2.082 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000021021962 195267907 /nfs/dbraw/zinc/26/79/07/195267907.db2.gz VVSKLQVRNXNAPD-RUZDIDTESA-N 0 0 496.633 2.093 50 0 JEAARN O=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000021026408 195269041 /nfs/dbraw/zinc/26/90/41/195269041.db2.gz RPDSJKJVLCGGNY-IBGZPJMESA-N 0 0 454.600 2.226 50 0 JEAARN O=C(C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCC2(CC1)OCCO2 ZINC000021109583 195277171 /nfs/dbraw/zinc/27/71/71/195277171.db2.gz HEDDULDKPGWWFE-YTTGMZPUSA-N 0 0 454.552 2.277 50 0 JEAARN C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000021121866 195279693 /nfs/dbraw/zinc/27/96/93/195279693.db2.gz HNHAVLGUKAACNN-VIFPVBQESA-N 0 0 489.604 2.067 50 0 JEAARN Cn1c2ccc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)cc2n(C)c(=O)c1=O ZINC000021152533 195283650 /nfs/dbraw/zinc/28/36/50/195283650.db2.gz RROYLCXRJMXUTR-UHFFFAOYSA-N 0 0 491.573 2.133 50 0 biogenic JEAARN Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c(C)n1C ZINC000021154287 195284339 /nfs/dbraw/zinc/28/43/39/195284339.db2.gz 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CCn1c(COC(=O)c2n[nH]c3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000021902325 195328960 /nfs/dbraw/zinc/32/89/60/195328960.db2.gz VEGFPPJIBZFKAH-UHFFFAOYSA-N 0 0 469.523 2.310 50 0 JEAARN COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000058373179 195378419 /nfs/dbraw/zinc/37/84/19/195378419.db2.gz IEDWBAXGQZYBQW-VMPITWQZSA-N 0 0 479.577 2.404 50 0 JEAARN CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NC(C)C)c2=O)CC1 ZINC000021921586 195333534 /nfs/dbraw/zinc/33/35/34/195333534.db2.gz DNXBMEYGGINHLN-UHFFFAOYSA-N 0 0 462.616 2.472 50 0 JEAARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1 ZINC000021919676 195333555 /nfs/dbraw/zinc/33/35/55/195333555.db2.gz TXAZWHCSGDZWRS-UHFFFAOYSA-N 0 0 452.467 2.354 50 0 JEAARN O=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc2c(c1)OCCO2 ZINC000021923808 195333869 /nfs/dbraw/zinc/33/38/69/195333869.db2.gz RKYYGOPAEKHJTJ-UHFFFAOYSA-N 0 0 455.895 2.251 50 0 JEAARN COC(=O)c1ncn2c1C(=O)N(Cc1cc(OC)ccc1OC)[C@@](C)(C(=O)NCc1ccccc1)C2 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O=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000058136423 195366074 /nfs/dbraw/zinc/36/60/74/195366074.db2.gz SGDPJVCBRQZBHO-QFIPXVFZSA-N 0 0 473.533 2.429 50 0 JEAARN Cc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C[C@@H]2C)c1 ZINC000058163300 195369788 /nfs/dbraw/zinc/36/97/88/195369788.db2.gz LKUGFSXMJNDWIL-NRFANRHFSA-N 0 0 456.612 2.039 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC ZINC000058232096 195374722 /nfs/dbraw/zinc/37/47/22/195374722.db2.gz ZALFOJADDZPBLY-UHFFFAOYSA-N 0 0 460.508 2.318 50 0 JEAARN CC(C)C(=O)NC[C@@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]32C)C1 ZINC000058264375 195375495 /nfs/dbraw/zinc/37/54/95/195375495.db2.gz NVESUVPOSRVWCX-BVZFJXPGSA-N 0 0 454.571 2.386 50 0 JEAARN CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(O)cc3)CC2)cc1 ZINC000058306549 195376678 /nfs/dbraw/zinc/37/66/78/195376678.db2.gz WGHYEZVVQTWLGQ-QGZVFWFLSA-N 0 0 459.568 2.169 50 0 JEAARN CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1 ZINC000058314251 195377368 /nfs/dbraw/zinc/37/73/68/195377368.db2.gz LFXLNJIGXPFETQ-OAQYLSRUSA-N 0 0 470.476 2.447 50 0 JEAARN NC(=O)c1cc(NC(=O)COC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc(C(N)=O)c1 ZINC000021543727 195314303 /nfs/dbraw/zinc/31/43/03/195314303.db2.gz XSADINYZWHICSB-OAQYLSRUSA-N 0 0 487.468 2.134 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1 ZINC000021578005 195316183 /nfs/dbraw/zinc/31/61/83/195316183.db2.gz KYRJYIYVJVOBJB-UHFFFAOYSA-N 0 0 476.580 2.354 50 0 JEAARN O=C(Cn1c2ccccc2nc1SC(F)F)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000058324717 195377688 /nfs/dbraw/zinc/37/76/88/195377688.db2.gz RJRZTKWCBSGUJN-HOCLYGCPSA-N 0 0 458.556 2.119 50 0 JEAARN COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN([C@]1(C)CCS(=O)(=O)C1)CO3 ZINC000061966217 195417838 /nfs/dbraw/zinc/41/78/38/195417838.db2.gz BJXOXQRAEWDZSQ-HXUWFJFHSA-N 0 0 455.916 2.199 50 0 JEAARN CCCCn1c(N)c(N(CCOC)Cn2nc3sc4ccccc4n3c2=S)c(=O)[nH]c1=O ZINC000062590071 195425194 /nfs/dbraw/zinc/42/51/94/195425194.db2.gz JOVMNIBKOLGHSJ-UHFFFAOYSA-N 0 0 475.600 2.423 50 0 JEAARN COc1ccc(CCNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 ZINC000062734776 195430599 /nfs/dbraw/zinc/43/05/99/195430599.db2.gz QTXPAWDATLUXTO-UHFFFAOYSA-N 0 0 481.984 2.375 50 0 JEAARN COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000063376243 195431121 /nfs/dbraw/zinc/43/11/21/195431121.db2.gz OCLZXJCWMNFVCV-PMACEKPBSA-N 0 0 464.971 2.414 50 0 JEAARN O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O ZINC000063439865 195431463 /nfs/dbraw/zinc/43/14/63/195431463.db2.gz ZYGJGULOOYJTOA-UHFFFAOYSA-N 0 0 497.599 2.485 50 0 JEAARN COc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)ccc1OC(C)=O ZINC000064526265 195439292 /nfs/dbraw/zinc/43/92/92/195439292.db2.gz YRYCGNNJSGMKCP-UHFFFAOYSA-N 0 0 466.494 2.024 50 0 JEAARN CC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2C(=O)N2CCOCC2)CC1 ZINC000095550790 129912335 /nfs/dbraw/zinc/91/23/35/129912335.db2.gz YTRCCMKZJCPJSC-UHFFFAOYSA-N 0 0 469.542 2.244 50 0 JEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1OC ZINC000095920435 129928873 /nfs/dbraw/zinc/92/88/73/129928873.db2.gz CETAJULANULJAN-UHFFFAOYSA-N 0 0 450.561 2.245 50 0 JEAARN O=C(c1ccccc1)N1[C@H](C(=O)N2CCOCC2)COC12CCN(C(=O)c1ccc(F)cc1)CC2 ZINC000096210049 129989975 /nfs/dbraw/zinc/98/99/75/129989975.db2.gz OZMJEFZTCRDUFS-QFIPXVFZSA-N 0 0 481.524 2.158 50 0 JEAARN COc1ccc(C(=O)N2[C@H](C(=O)NCc3ccncc3)COC23CCN(C(=O)C(C)C)CC3)cc1 ZINC000096274342 130004382 /nfs/dbraw/zinc/00/43/82/130004382.db2.gz BUXGFDUEHCVGIP-QFIPXVFZSA-N 0 0 480.565 2.222 50 0 JEAARN O=C(NCc1cccnc1)[C@@H]1COC2(CCN(C(=O)C3CC3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000096274424 130004911 /nfs/dbraw/zinc/00/49/11/130004911.db2.gz RSGWFXUUDFQJPF-NRFANRHFSA-N 0 0 466.513 2.107 50 0 JEAARN COc1cccc(C(=O)N2[C@H](C(=O)N3CCOCC3)COC23CCN(C(=O)CC(C)(C)C)CC3)c1 ZINC000096275099 130009304 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2.332 50 0 JEAARN COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12c1cc(Br)ccc1NC2=O ZINC000002483482 554226085 /nfs/dbraw/zinc/22/60/85/554226085.db2.gz SLRSPWLKYRNGSB-NRFANRHFSA-N 0 0 495.326 2.255 50 0 JEAARN Cc1cccc2nc(Cn3c4ccccc4c(=O)n(CCCC(=O)NCc4ccco4)c3=O)cc(=O)n12 ZINC000002498523 554229023 /nfs/dbraw/zinc/22/90/23/554229023.db2.gz RWLJCAJPCWJDRU-UHFFFAOYSA-N 0 0 499.527 2.217 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2C)c1 ZINC000002619805 554244483 /nfs/dbraw/zinc/24/44/83/554244483.db2.gz SHWMTXFSZFBEMD-UHFFFAOYSA-N 0 0 465.523 2.283 50 0 JEAARN CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O ZINC000002633743 554254634 /nfs/dbraw/zinc/25/46/34/554254634.db2.gz RPGTUBPAKQEMTJ-UHFFFAOYSA-N 0 0 463.490 2.056 50 0 JEAARN Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000002634275 554255261 /nfs/dbraw/zinc/25/52/61/554255261.db2.gz IFDKOUHGPZALLR-UHFFFAOYSA-N 0 0 458.569 2.486 50 0 JEAARN CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000002641497 554260639 /nfs/dbraw/zinc/26/06/39/554260639.db2.gz JLTVIXMAXHETQG-UHFFFAOYSA-N 0 0 477.882 2.417 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 ZINC000002645924 554263640 /nfs/dbraw/zinc/26/36/40/554263640.db2.gz WIXHPYCZFTUPFG-QHCPKHFHSA-N 0 0 463.559 2.260 50 0 JEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F ZINC000002653331 554269331 /nfs/dbraw/zinc/26/93/31/554269331.db2.gz BCXLEBYXVNKHMA-UHFFFAOYSA-N 0 0 464.471 2.227 50 0 JEAARN CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)C1=O ZINC000002658184 554272972 /nfs/dbraw/zinc/27/29/72/554272972.db2.gz IVOSTLLNJLSDHW-UHFFFAOYSA-N 0 0 481.328 2.385 50 0 JEAARN Cn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(=O)n(C)c1=O ZINC000002662054 554275290 /nfs/dbraw/zinc/27/52/90/554275290.db2.gz APZNBDAPMHYQOI-UHFFFAOYSA-N 0 0 468.564 2.010 50 0 JEAARN O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2F)CC1 ZINC000002710178 554296976 /nfs/dbraw/zinc/29/69/76/554296976.db2.gz YNMGMBAAIQXQFW-UHFFFAOYSA-N 0 0 467.950 2.462 50 0 JEAARN O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000002710173 554296987 /nfs/dbraw/zinc/29/69/87/554296987.db2.gz SWBXCOQXXNTROX-UHFFFAOYSA-N 0 0 467.950 2.462 50 0 JEAARN COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1OC ZINC000002712607 554298060 /nfs/dbraw/zinc/29/80/60/554298060.db2.gz GCNKZWJSHGXPBK-UHFFFAOYSA-N 0 0 473.486 2.492 50 0 JEAARN COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc(OC)c1OC ZINC000002723538 554309431 /nfs/dbraw/zinc/30/94/31/554309431.db2.gz KKMSBRNSYMMORA-UHFFFAOYSA-N 0 0 462.484 2.265 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2C)c1 ZINC000002726595 554312665 /nfs/dbraw/zinc/31/26/65/554312665.db2.gz FDJPFUGNPBWPDT-UHFFFAOYSA-N 0 0 482.632 2.229 50 0 JEAARN COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1sc(=Cc3c[nH]nc3-c3ccccc3)c(=O)n12 ZINC000002749498 554325506 /nfs/dbraw/zinc/32/55/06/554325506.db2.gz HWWODFPQYYMLIS-XEGLSSAQSA-N 0 0 472.526 2.249 50 0 JEAARN Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@@H]1C(=O)Nc1ccccc1 ZINC000002788016 554345243 /nfs/dbraw/zinc/34/52/43/554345243.db2.gz LJEIJQGNUQHADF-AUSRIQQSSA-N 0 0 485.569 2.367 50 0 JEAARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nn(Cc4ccccc4F)cc3Cl)C2)cn1 ZINC000002806363 554357035 /nfs/dbraw/zinc/35/70/35/554357035.db2.gz LNMUFFADSADQMU-OAHLLOKOSA-N 0 0 480.953 2.497 50 0 JEAARN Cc1ccc(Cn2cc(N3C(=S)N=NC3[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cn2)cc1 ZINC000002808602 554358756 /nfs/dbraw/zinc/35/87/56/554358756.db2.gz LAJWGZVUXPMTHI-GOSISDBHSA-N 0 0 498.638 2.411 50 0 JEAARN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCO)Cc2ccc(Br)cc2)cc1 ZINC000002815438 554362463 /nfs/dbraw/zinc/36/24/63/554362463.db2.gz PSADAGTXBVKYOI-UHFFFAOYSA-N 0 0 455.374 2.447 50 0 JEAARN COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1 ZINC000002840978 554372715 /nfs/dbraw/zinc/37/27/15/554372715.db2.gz FMDJTFHEEUDISU-UHFFFAOYSA-N 0 0 459.446 2.194 50 0 JEAARN COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000002857193 554383948 /nfs/dbraw/zinc/38/39/48/554383948.db2.gz UQYIIRMBHSNXSL-UHFFFAOYSA-N 0 0 473.473 2.486 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000002882088 554404653 /nfs/dbraw/zinc/40/46/53/554404653.db2.gz OKKBKSOPQJAUJJ-KRWDZBQOSA-N 0 0 462.450 2.271 50 0 JEAARN CCOC(=O)c1cccc(NC(=O)Cn2c3ccc(S(=O)(=O)N4CCCC4)cc3oc2=O)c1 ZINC000002930718 554411771 /nfs/dbraw/zinc/41/17/71/554411771.db2.gz HMMSADJKGCPHEX-UHFFFAOYSA-N 0 0 473.507 2.194 50 0 JEAARN N#CC1=C(N2CCOCC2)N=P(N2CCOCC2)(N2CCOCC2)N=C1c1ccccc1 ZINC000004167289 554476144 /nfs/dbraw/zinc/47/61/44/554476144.db2.gz MCYFPKOKVIGZCE-UHFFFAOYSA-N 0 0 456.487 2.167 50 0 JEAARN CCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC ZINC000006153641 554512770 /nfs/dbraw/zinc/51/27/70/554512770.db2.gz UFECDHSUKVSSMY-ZDUSSCGKSA-N 0 0 455.606 2.413 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1 ZINC000006530966 554549379 /nfs/dbraw/zinc/54/93/79/554549379.db2.gz OFTKNTOJNCGCOK-UHFFFAOYSA-N 0 0 468.514 2.450 50 0 JEAARN COc1ccc(OC)c(CCNC(=O)CN2c3ccccc3S(=O)(=O)C(C)(C)CC2=O)c1 ZINC000006577659 554553149 /nfs/dbraw/zinc/55/31/49/554553149.db2.gz RNBRXVVUTZVDAY-UHFFFAOYSA-N 0 0 460.552 2.352 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1 ZINC000008397838 554572891 /nfs/dbraw/zinc/57/28/91/554572891.db2.gz CKZKXZWXCFPGGU-PRWBYUBPSA-N 0 0 450.516 2.425 50 0 JEAARN NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000008399338 554574599 /nfs/dbraw/zinc/57/45/99/554574599.db2.gz SXKVYFKUIFCBRN-UHFFFAOYSA-N 0 0 477.539 2.303 50 0 JEAARN COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)c1 ZINC000008400820 554576489 /nfs/dbraw/zinc/57/64/89/554576489.db2.gz DLNLPUNNVWHPCE-UHFFFAOYSA-N 0 0 499.549 2.280 50 0 JEAARN COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1 ZINC000008589740 554602324 /nfs/dbraw/zinc/60/23/24/554602324.db2.gz SFNFENKYRZGLRN-UHFFFAOYSA-N 0 0 487.578 2.158 50 0 JEAARN CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000008746019 554649054 /nfs/dbraw/zinc/64/90/54/554649054.db2.gz QBJFMRALGBKCOS-SFHVURJKSA-N 0 0 483.011 2.346 50 0 JEAARN CC1(C)CCc2c(cc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008765478 554666095 /nfs/dbraw/zinc/66/60/95/554666095.db2.gz ADDXWOZXUPWGTB-ZDUSSCGKSA-N 0 0 461.536 2.067 50 0 biogenic JEAARN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)c1 ZINC000008770502 554670797 /nfs/dbraw/zinc/67/07/97/554670797.db2.gz FDQKMQCKYRYXKL-KRWDZBQOSA-N 0 0 470.503 2.335 50 0 JEAARN Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)N(C)[C@H]4CCS(=O)(=O)C4)CC3)c2c1C ZINC000008772551 554672271 /nfs/dbraw/zinc/67/22/71/554672271.db2.gz JNZZCNHSBPATDC-PBHICJAKSA-N 0 0 494.639 2.102 50 0 JEAARN O=C([O-])CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21 ZINC000008788793 554680778 /nfs/dbraw/zinc/68/07/78/554680778.db2.gz FAWIXMDIBGXLTN-PBWVOLNLSA-N 0 0 484.306 2.239 50 0 biogenic JEAARN Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790880 554684047 /nfs/dbraw/zinc/68/40/47/554684047.db2.gz DQMBDTVVPLOFOQ-VLMJQKPGSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN COCCCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008814273 554696563 /nfs/dbraw/zinc/69/65/63/554696563.db2.gz ZKYMOAFEQMWKKM-UHFFFAOYSA-N 0 0 470.551 2.084 50 0 JEAARN COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1 ZINC000008816157 554697774 /nfs/dbraw/zinc/69/77/74/554697774.db2.gz OCJMNVMJABSPJB-OXQOHEQNSA-N 0 0 473.551 2.144 50 0 JEAARN O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1Cc1ccccc1 ZINC000008824742 554711915 /nfs/dbraw/zinc/71/19/15/554711915.db2.gz KSBWFYSKKTUHJO-LJQANCHMSA-N 0 0 497.495 2.219 50 0 JEAARN COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1Cl)c(=O)n2Cc1ccccc1 ZINC000008824953 554712572 /nfs/dbraw/zinc/71/25/72/554712572.db2.gz SWFOVCLXPQFOOZ-UHFFFAOYSA-N 0 0 482.924 2.451 50 0 JEAARN COC(=O)c1ccc2c(c1)nc(COC(=O)c1sc3nc4n(c(=O)c3c1C)CCC4)[nH]c2=O ZINC000008825352 554713683 /nfs/dbraw/zinc/71/36/83/554713683.db2.gz NGSHJTWULSILKX-UHFFFAOYSA-N 0 0 466.475 2.093 50 0 JEAARN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCc2ccccc2C1 ZINC000008828560 554718968 /nfs/dbraw/zinc/71/89/68/554718968.db2.gz VEEUQYYYKUVIHD-UHFFFAOYSA-N 0 0 455.536 2.354 50 0 JEAARN O=C(c1n[nH]c(=O)c2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000008849359 554746951 /nfs/dbraw/zinc/74/69/51/554746951.db2.gz SKBJKFYILCDCHS-UHFFFAOYSA-N 0 0 462.897 2.085 50 0 JEAARN O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000008853230 554749350 /nfs/dbraw/zinc/74/93/50/554749350.db2.gz MAOPAMQTHXQVOM-UHFFFAOYSA-N 0 0 496.545 2.253 50 0 JEAARN CN(Cc1nc2ccccc2s1)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O ZINC000008855722 554751666 /nfs/dbraw/zinc/75/16/66/554751666.db2.gz JVKPRWYZNBJGBE-UHFFFAOYSA-N 0 0 488.591 2.217 50 0 JEAARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000008862171 554759790 /nfs/dbraw/zinc/75/97/90/554759790.db2.gz LFAYKAQNRAUHID-CVDCTZTESA-N 0 0 455.536 2.064 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008868234 554761961 /nfs/dbraw/zinc/76/19/61/554761961.db2.gz SVBMSBVHTINLAL-OAHLLOKOSA-N 0 0 471.988 2.143 50 0 JEAARN CCc1ccc(CN(C(=O)c2nc(S(=O)(=O)CC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008868828 554762644 /nfs/dbraw/zinc/76/26/44/554762644.db2.gz AWZDXWCFHHXAPN-INIZCTEOSA-N 0 0 486.015 2.316 50 0 JEAARN O=C(CCNC(=O)c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000008881211 554776465 /nfs/dbraw/zinc/77/64/65/554776465.db2.gz ZFDNWKJIKCFMMU-UHFFFAOYSA-N 0 0 480.384 2.102 50 0 JEAARN O=C(NCc1ccc(Cn2cccn2)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000008882015 554776854 /nfs/dbraw/zinc/77/68/54/554776854.db2.gz 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/nfs/dbraw/zinc/87/33/66/554873366.db2.gz WVEVERZJVLZFQT-QGZVFWFLSA-N 0 0 451.589 2.003 50 0 JEAARN Cn1c2[nH]c(-c3ccc(C4CCCCC4)cc3)c(-c3c(N)n(C)c(=O)[nH]c3=O)c2c(=O)[nH]c1=O ZINC000009054040 554873433 /nfs/dbraw/zinc/87/34/33/554873433.db2.gz DEUKIKOGEYUAKX-UHFFFAOYSA-N 0 0 462.510 2.318 50 0 JEAARN O=S(=O)(c1cccc(-c2nnc(SCCO)n2Cc2ccccc2)c1)N1CCOCC1 ZINC000009056185 554874313 /nfs/dbraw/zinc/87/43/13/554874313.db2.gz ZLEUBFPSTDUPOI-UHFFFAOYSA-N 0 0 460.581 2.099 50 0 JEAARN Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c(C)n1C[C@H]1CCCO1 ZINC000009056302 554874482 /nfs/dbraw/zinc/87/44/82/554874482.db2.gz FSNZMYAEPSLEBO-GOSISDBHSA-N 0 0 489.594 2.429 50 0 JEAARN CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O ZINC000009056573 554875224 /nfs/dbraw/zinc/87/52/24/554875224.db2.gz ZHQCFLUDDFFPOY-DMZKTXOQSA-N 0 0 459.934 2.426 50 0 JEAARN Cn1c2ncn(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)c2c(=O)n(C)c1=O ZINC000009056773 554875628 /nfs/dbraw/zinc/87/56/28/554875628.db2.gz 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COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)c1 ZINC000009116853 554905220 /nfs/dbraw/zinc/90/52/20/554905220.db2.gz KWWIYUAFQRFYJY-UHFFFAOYSA-N 0 0 487.578 2.158 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)cc2C[C@H]1C ZINC000009118137 554907797 /nfs/dbraw/zinc/90/77/97/554907797.db2.gz SDGDZWBOLYNCIC-MRXNPFEDSA-N 0 0 456.568 2.096 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C ZINC000009118170 554907985 /nfs/dbraw/zinc/90/79/85/554907985.db2.gz OXUOCNTWHZXREM-UQBPGWFLSA-N 0 0 496.633 2.486 50 0 JEAARN COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCCCOC(C)C)n4n3)CC2)c1 ZINC000009118855 554909050 /nfs/dbraw/zinc/90/90/50/554909050.db2.gz YZWJICFCCIYYNV-UHFFFAOYSA-N 0 0 481.601 2.323 50 0 JEAARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000009120516 554913534 /nfs/dbraw/zinc/91/35/34/554913534.db2.gz CZRBOPHNXKIBPX-UHFFFAOYSA-N 0 0 490.622 2.268 50 0 JEAARN Cn1c2nc3n(cc(-c4ccc(Br)cc4)n3C[C@@H]3CCCO3)c2c(=O)n(C)c1=O ZINC000009126746 554920790 /nfs/dbraw/zinc/92/07/90/554920790.db2.gz SLOSQZWCFBVXNM-AWEZNQCLSA-N 0 0 458.316 2.295 50 0 JEAARN COc1cc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1 ZINC000009127919 554923582 /nfs/dbraw/zinc/92/35/82/554923582.db2.gz UZGGIZPTQZRISD-UHFFFAOYSA-N 0 0 469.947 2.429 50 0 JEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1C ZINC000009127859 554923597 /nfs/dbraw/zinc/92/35/97/554923597.db2.gz DWYVFMQZFCXDDQ-CQSZACIVSA-N 0 0 496.513 2.006 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3NC(=O)C1(C)C)c(=O)n2Cc1ccccc1 ZINC000009128120 554924353 /nfs/dbraw/zinc/92/43/53/554924353.db2.gz SICWZYDDBJSNQN-UHFFFAOYSA-N 0 0 486.532 2.192 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 ZINC000009128347 554925007 /nfs/dbraw/zinc/92/50/07/554925007.db2.gz XIDXUUOWHNOMQK-XMSQKQJNSA-N 0 0 495.623 2.105 50 0 JEAARN O=C(c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000009128663 554925848 /nfs/dbraw/zinc/92/58/48/554925848.db2.gz RGGBFPYQJRUANC-MRXNPFEDSA-N 0 0 485.539 2.486 50 0 JEAARN COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000009129906 554928605 /nfs/dbraw/zinc/92/86/05/554928605.db2.gz QAOWWIGDOHRHIG-KRWDZBQOSA-N 0 0 470.551 2.393 50 0 JEAARN CCCCn1cnc2c1c(=O)n(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)c(=O)n2CC(C)C ZINC000009130045 554929050 /nfs/dbraw/zinc/92/90/50/554929050.db2.gz FDZIOZLAGBKYNA-UHFFFAOYSA-N 0 0 486.598 2.104 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CC3)C2)cc1 ZINC000009135286 554932091 /nfs/dbraw/zinc/93/20/91/554932091.db2.gz VCBQEUSDIUYAFR-XXBNENTESA-N 0 0 485.606 2.102 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccco2)c1 ZINC000009138531 554933894 /nfs/dbraw/zinc/93/38/94/554933894.db2.gz YIXCPFFSKYBCHP-UHFFFAOYSA-N 0 0 466.585 2.274 50 0 JEAARN 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MRMKSHCXDMCVIW-NDEPHWFRSA-N 0 0 495.620 2.422 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)[C@@H](C)C2)cc1C ZINC000012039672 555892590 /nfs/dbraw/zinc/89/25/90/555892590.db2.gz SIDSHKMMDCTKIL-KRWDZBQOSA-N 0 0 468.597 2.404 50 0 JEAARN CCCCCN(C(=O)CCn1cnc2sccc2c1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000022241094 555895477 /nfs/dbraw/zinc/89/54/77/555895477.db2.gz HBOYDDFXDLEAII-UHFFFAOYSA-N 0 0 474.587 2.304 50 0 JEAARN COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1 ZINC000015400999 555903851 /nfs/dbraw/zinc/90/38/51/555903851.db2.gz KIMIOTPNKJPQRV-UHFFFAOYSA-N 0 0 495.001 2.425 50 0 JEAARN CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2OC)NC(=O)N[C@H]1c1ccco1 ZINC000015411157 555904426 /nfs/dbraw/zinc/90/44/26/555904426.db2.gz JTHQOIQDFWIVMP-KRWDZBQOSA-N 0 0 456.484 2.227 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)c1cc(F)c(F)cc1F)CC2 ZINC000012098905 555905991 /nfs/dbraw/zinc/90/59/91/555905991.db2.gz ZEVLNKGZILLLCL-UHFFFAOYSA-N 0 0 481.496 2.162 50 0 JEAARN COc1ccccc1CC(=O)Nc1cnn(CC(=O)N(Cc2ccccc2)C[C@@H]2CCC(=O)N2)c1 ZINC000012098898 555906069 /nfs/dbraw/zinc/90/60/69/555906069.db2.gz CYKXNXLFHYHDDP-NRFANRHFSA-N 0 0 475.549 2.380 50 0 JEAARN CCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)cc1OCC ZINC000022260478 555906368 /nfs/dbraw/zinc/90/63/68/555906368.db2.gz FYSDJRDLLDEEPR-UHFFFAOYSA-N 0 0 457.439 2.320 50 0 JEAARN CC(C)CN(C(=O)CN1CCn2cccc2[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000015416968 555907730 /nfs/dbraw/zinc/90/77/30/555907730.db2.gz IMBMYXATPXLPFH-SFHVURJKSA-N 0 0 464.570 2.034 50 0 JEAARN CCn1cc(C(=O)N2CCc3c(C(=O)OC)c(OCCc4ccccc4F)cc(=O)n3CC2)cn1 ZINC000012100282 555907750 /nfs/dbraw/zinc/90/77/50/555907750.db2.gz DUCLWWXLISLXKJ-UHFFFAOYSA-N 0 0 482.512 2.310 50 0 JEAARN CNC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000015481478 555910800 /nfs/dbraw/zinc/91/08/00/555910800.db2.gz RPLRTDNDJJUMDI-UHFFFAOYSA-N 0 0 484.500 2.010 50 0 JEAARN O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCOCC1 ZINC000015482151 555910835 /nfs/dbraw/zinc/91/08/35/555910835.db2.gz QDIRPJAVKBYKKG-XMMPIXPASA-N 0 0 469.607 2.082 50 0 JEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C ZINC000015488882 555911121 /nfs/dbraw/zinc/91/11/21/555911121.db2.gz USPLZRMEAZDERF-AWEZNQCLSA-N 0 0 469.510 2.274 50 0 JEAARN O=C(C=Cc1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@@H]1CCCO1 ZINC000012136965 555914122 /nfs/dbraw/zinc/91/41/22/555914122.db2.gz SJUOGYOTFJHILB-PSVQYUNKSA-N 0 0 481.574 2.167 50 0 JEAARN CNC(=O)[C@H]1CN(CC(=O)Nc2cccc(I)c2)c2ccccc2O1 ZINC000015546618 555914756 /nfs/dbraw/zinc/91/47/56/555914756.db2.gz HFSANDNAKVJITJ-MRXNPFEDSA-N 0 0 451.264 2.243 50 0 JEAARN O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000015557539 555915435 /nfs/dbraw/zinc/91/54/35/555915435.db2.gz WYIJIGFMIYKSMO-UHFFFAOYSA-N 0 0 455.536 2.006 50 0 JEAARN CN(C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)[C@H]1CCOC1 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/nfs/dbraw/zinc/92/30/68/555923068.db2.gz KCHPMTXXMPEENF-QGZVFWFLSA-N 0 0 473.482 2.116 50 0 JEAARN Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 ZINC000012151505 555924126 /nfs/dbraw/zinc/92/41/26/555924126.db2.gz IBFVOHIMWZHZTH-AVRWGWEMSA-N 0 0 466.538 2.242 50 0 JEAARN CC[C@H](C)N(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000022357615 555924937 /nfs/dbraw/zinc/92/49/37/555924937.db2.gz WPHAFEBORAAMKN-ROUUACIJSA-N 0 0 492.667 2.368 50 0 JEAARN Cc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2 ZINC000015670324 555925605 /nfs/dbraw/zinc/92/56/05/555925605.db2.gz UKNDCVYYGGYQSR-SFHVURJKSA-N 0 0 455.478 2.371 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1 ZINC000022384117 555928190 /nfs/dbraw/zinc/92/81/90/555928190.db2.gz RZBLZLLCHYFANG-UHFFFAOYSA-N 0 0 474.583 2.240 50 0 JEAARN COc1cccc(OC[C@H](O)CNC(=O)[C@@H]2Cc3nc(NC(=O)c4ccoc4)sc3C(=O)C2)c1 ZINC000012156125 555928216 /nfs/dbraw/zinc/92/82/16/555928216.db2.gz 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2.314 50 0 JEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 ZINC000023967608 556106861 /nfs/dbraw/zinc/10/68/61/556106861.db2.gz QTHAAHKJRYVJEL-DEOSSOPVSA-N 0 0 497.577 2.176 50 0 JEAARN O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000023967880 556107536 /nfs/dbraw/zinc/10/75/36/556107536.db2.gz RIGFCPATBKOZNZ-UHFFFAOYSA-N 0 0 497.556 2.317 50 0 JEAARN COc1ccc(Cl)cc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000016013849 556112471 /nfs/dbraw/zinc/11/24/71/556112471.db2.gz TWMDPSGTWXSLTB-UHFFFAOYSA-N 0 0 493.992 2.198 50 0 JEAARN CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1CN1CCOCC1 ZINC000023989584 556113822 /nfs/dbraw/zinc/11/38/22/556113822.db2.gz YSCVNMHPVKCSMT-JOCHJYFZSA-N 0 0 484.622 2.288 50 0 JEAARN COc1ccc(-c2noc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)n2)cc1OC ZINC000012804953 556114959 /nfs/dbraw/zinc/11/49/59/556114959.db2.gz BZJZGGPTXDHMJJ-AWEZNQCLSA-N 0 0 461.496 2.472 50 0 JEAARN COc1ccc(Cl)cc1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000024111929 556121990 /nfs/dbraw/zinc/12/19/90/556121990.db2.gz RWEPQBUVOBEFHL-UHFFFAOYSA-N 0 0 465.959 2.416 50 0 JEAARN Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)C2=O)cc1 ZINC000024135616 556122669 /nfs/dbraw/zinc/12/26/69/556122669.db2.gz JRJAXWBKTXONDH-AREMUKBSSA-N 0 0 462.550 2.041 50 0 JEAARN O=C([O-])CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000012884411 556124308 /nfs/dbraw/zinc/12/43/08/556124308.db2.gz PNCPJPIDFFSVIQ-QLBZUPSYSA-N 0 0 467.909 2.168 50 0 biogenic JEAARN Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012884713 556124330 /nfs/dbraw/zinc/12/43/30/556124330.db2.gz DQMBDTVVPLOFOQ-PTNLABRWSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN CCCn1nc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O ZINC000016044676 556125149 /nfs/dbraw/zinc/12/51/49/556125149.db2.gz YSMAWYRACNVARP-UHFFFAOYSA-N 0 0 486.550 2.088 50 0 JEAARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2C)C1=O ZINC000012909296 556128325 /nfs/dbraw/zinc/12/83/25/556128325.db2.gz WOAJXEWVMNXBFO-NRFANRHFSA-N 0 0 470.580 2.448 50 0 JEAARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)[nH]c(=O)n(-c1ccccc1)c2=O ZINC000016236695 556130411 /nfs/dbraw/zinc/13/04/11/556130411.db2.gz GYPHNXCRFOOSOT-UHFFFAOYSA-N 0 0 453.458 2.188 50 0 JEAARN COC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)c(Br)c1 ZINC000012913917 556132762 /nfs/dbraw/zinc/13/27/62/556132762.db2.gz MLAMAKWKWHFDQN-ABAIWWIYSA-N 0 0 461.309 2.289 50 0 JEAARN CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)NC(=O)N[C@@H]1CC ZINC000024511451 556132992 /nfs/dbraw/zinc/13/29/92/556132992.db2.gz YHFIEEGFRLLYQF-GOSISDBHSA-N 0 0 476.599 2.132 50 0 JEAARN COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)CC1 ZINC000024528187 556134568 /nfs/dbraw/zinc/13/45/68/556134568.db2.gz QXJHAEALHMZIEZ-MIALQEHNSA-N 0 0 473.957 2.038 50 0 JEAARN O=C(c1cccs1)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1 ZINC000012916697 556135873 /nfs/dbraw/zinc/13/58/73/556135873.db2.gz MTRHCMNHNOMXKM-FQEVSTJZSA-N 0 0 469.563 2.111 50 0 JEAARN Cn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nnc1-c1ccc(F)cc1 ZINC000012918152 556137064 /nfs/dbraw/zinc/13/70/64/556137064.db2.gz ZXIUMTGVPLUZKF-HXUWFJFHSA-N 0 0 497.552 2.224 50 0 JEAARN COc1ccc(-c2nc3c4ccccc4n(C[C@@H](O)CN4C(=O)c5ccccc5C4=O)c(=O)n3n2)cc1 ZINC000012919162 556138219 /nfs/dbraw/zinc/13/82/19/556138219.db2.gz KNRUPOJGGXMGHL-QGZVFWFLSA-N 0 0 495.495 2.377 50 0 JEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000024605249 556138561 /nfs/dbraw/zinc/13/85/61/556138561.db2.gz SQWHSHUACYWCFE-UHFFFAOYSA-N 0 0 477.542 2.462 50 0 JEAARN COC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000012919451 556138790 /nfs/dbraw/zinc/13/87/90/556138790.db2.gz LVVJPIBOCZGEMK-JTQLQIEISA-N 0 0 456.870 2.437 50 0 JEAARN COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000024606656 556138856 /nfs/dbraw/zinc/13/88/56/556138856.db2.gz XTDGNEODMBJXDX-OAHLLOKOSA-N 0 0 451.570 2.164 50 0 JEAARN O=S1(=O)CCN(Cc2ccccc2)c2c(OCCN3CCOCC3)nc(F)c(Cl)c21 ZINC000024614314 556142365 /nfs/dbraw/zinc/14/23/65/556142365.db2.gz CNRBPRBSBBCEGA-UHFFFAOYSA-N 0 0 455.939 2.379 50 0 JEAARN Cn1c2ccccc2n(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1=O ZINC000012924185 556142688 /nfs/dbraw/zinc/14/26/88/556142688.db2.gz LKIUFABRQPWQCA-UHFFFAOYSA-N 0 0 454.474 2.323 50 0 JEAARN Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1 ZINC000012924689 556143114 /nfs/dbraw/zinc/14/31/14/556143114.db2.gz JYHPWAIWGDGNID-HNNXBMFYSA-N 0 0 454.451 2.488 50 0 JEAARN CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000012925197 556143470 /nfs/dbraw/zinc/14/34/70/556143470.db2.gz IPVVYRCFSXCNSH-JKSUJKDBSA-N 0 0 473.555 2.195 50 0 JEAARN Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)CC1 ZINC000024752645 556149635 /nfs/dbraw/zinc/14/96/35/556149635.db2.gz FORPAAPLHNGITA-UHFFFAOYSA-N 0 0 487.578 2.212 50 0 JEAARN COC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1ccnn1C(C)C)n(C[C@@H](C)O)c2=O ZINC000012937688 556152104 /nfs/dbraw/zinc/15/21/04/556152104.db2.gz MALSVSLQGFGMDQ-ZIAGYGMSSA-N 0 0 473.555 2.461 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 ZINC000012938806 556152706 /nfs/dbraw/zinc/15/27/06/556152706.db2.gz KUZWBMDLJFJQFG-UHFFFAOYSA-N 0 0 451.589 2.475 50 0 JEAARN Cc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000024772347 556153888 /nfs/dbraw/zinc/15/38/88/556153888.db2.gz VHQUWWHQHPIWFJ-GOSISDBHSA-N 0 0 487.578 2.470 50 0 JEAARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cccc(I)c1 ZINC000012941519 556154839 /nfs/dbraw/zinc/15/48/39/556154839.db2.gz PGEPABBJAWIJKI-UHFFFAOYSA-N 0 0 492.360 2.304 50 0 JEAARN C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000016717164 556155079 /nfs/dbraw/zinc/15/50/79/556155079.db2.gz VANJISHNWMXYNP-JYJNAYRXSA-N 0 0 453.495 2.023 50 0 JEAARN CCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)ccc1OC(C)=O ZINC000016734760 556155938 /nfs/dbraw/zinc/15/59/38/556155938.db2.gz DXJSBAINKOJHAI-BKUYFWCQSA-N 0 0 463.515 2.282 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1 ZINC000012944289 556156364 /nfs/dbraw/zinc/15/63/64/556156364.db2.gz MYTXEEMTLFWDNC-UHFFFAOYSA-N 0 0 451.589 2.441 50 0 JEAARN CN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCCN1CCOCC1 ZINC000016742181 556156820 /nfs/dbraw/zinc/15/68/20/556156820.db2.gz GOPKTSPPKLOFTC-AREMUKBSSA-N 0 0 459.502 2.191 50 0 JEAARN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1=O ZINC000012945327 556157064 /nfs/dbraw/zinc/15/70/64/556157064.db2.gz QSUQFLGMAQDGCE-DEOSSOPVSA-N 0 0 458.430 2.188 50 0 JEAARN CCOc1ccc(NC(=O)CSc2nnnn2CC(C)C)cc1S(=O)(=O)N(CC)CC ZINC000024831915 556158376 /nfs/dbraw/zinc/15/83/76/556158376.db2.gz DVPGFSUWWHQZOI-UHFFFAOYSA-N 0 0 470.621 2.489 50 0 JEAARN CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN(c2cnccn2)C1 ZINC000012949239 556159241 /nfs/dbraw/zinc/15/92/41/556159241.db2.gz ALVIIWGRQRGALJ-GOSISDBHSA-N 0 0 489.598 2.140 50 0 JEAARN COc1ccccc1CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C ZINC000012950718 556160163 /nfs/dbraw/zinc/16/01/63/556160163.db2.gz JXVMBSHGONBMRH-UHFFFAOYSA-N 0 0 476.551 2.139 50 0 JEAARN CN1CCN(S(=O)(=O)c2ccc(SCc3nc4ccc(Cl)cc4c(=O)[nH]3)nc2)CC1 ZINC000024877140 556161909 /nfs/dbraw/zinc/16/19/09/556161909.db2.gz OUPWTBZPRRPBIG-UHFFFAOYSA-N 0 0 465.988 2.200 50 0 JEAARN CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)CC1 ZINC000012962332 556163160 /nfs/dbraw/zinc/16/31/60/556163160.db2.gz DVVZQXBYWMXRAM-RDJZCZTQSA-N 0 0 462.568 2.495 50 0 JEAARN COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)NCC[NH+]3CCCC3)cc1)c2=O ZINC000016840285 556163326 /nfs/dbraw/zinc/16/33/26/556163326.db2.gz OGMFWDWQZXMCBX-UHFFFAOYSA-N 0 0 466.563 2.346 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H](c2nnc3ccccn32)C1 ZINC000024970471 556165650 /nfs/dbraw/zinc/16/56/50/556165650.db2.gz CHMSEPVYZYETCD-SFHVURJKSA-N 0 0 469.567 2.078 50 0 JEAARN COc1ccc(NC(=O)c2ccc(COC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)cc1 ZINC000024973907 556166535 /nfs/dbraw/zinc/16/65/35/556166535.db2.gz XYEXYGFGXHRFKM-UHFFFAOYSA-N 0 0 467.503 2.488 50 0 JEAARN CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000012977690 556170396 /nfs/dbraw/zinc/17/03/96/556170396.db2.gz UWJZGUNNTSGIKK-UHFFFAOYSA-N 0 0 457.980 2.478 50 0 JEAARN CC(=O)c1ccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1 ZINC000016890764 556171695 /nfs/dbraw/zinc/17/16/95/556171695.db2.gz LYFADODDEWBHGX-UHFFFAOYSA-N 0 0 472.457 2.177 50 0 JEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)O[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O ZINC000012979707 556172734 /nfs/dbraw/zinc/17/27/34/556172734.db2.gz UVDLOLHRBZNZGL-GOSISDBHSA-N 0 0 487.509 2.019 50 0 JEAARN CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccc4ccccc43)cc2)CC1 ZINC000025045185 556173621 /nfs/dbraw/zinc/17/36/21/556173621.db2.gz RVLKYCBOURFXTQ-UHFFFAOYSA-N 0 0 468.579 2.314 50 0 JEAARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O ZINC000025052867 556175216 /nfs/dbraw/zinc/17/52/16/556175216.db2.gz CAJYFFSOGNEBNO-RUZDIDTESA-N 0 0 490.472 2.344 50 0 JEAARN CCc1cc2c(ncn(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)c2=O)s1 ZINC000012983571 556177057 /nfs/dbraw/zinc/17/70/57/556177057.db2.gz POLUFHAUPRUNIL-LBPRGKRZSA-N 0 0 452.583 2.253 50 0 JEAARN CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O ZINC000012983860 556177283 /nfs/dbraw/zinc/17/72/83/556177283.db2.gz HNAGWHSZDUIVLC-UHFFFAOYSA-N 0 0 458.943 2.483 50 0 JEAARN CNC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 ZINC000012984135 556177675 /nfs/dbraw/zinc/17/76/75/556177675.db2.gz LJIALXWJOPXJNH-UHFFFAOYSA-N 0 0 458.584 2.188 50 0 JEAARN C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H]1CCCO1 ZINC000012984435 556177953 /nfs/dbraw/zinc/17/79/53/556177953.db2.gz AQICBUWXVCSGCX-XJKSGUPXSA-N 0 0 451.467 2.169 50 0 JEAARN CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1 ZINC000016916775 556180328 /nfs/dbraw/zinc/18/03/28/556180328.db2.gz VDLJLOSSEWRZHB-UHFFFAOYSA-N 0 0 490.947 2.411 50 0 JEAARN CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1 ZINC000016916794 556180367 /nfs/dbraw/zinc/18/03/67/556180367.db2.gz QQYANQAJCZGLOG-UHFFFAOYSA-N 0 0 472.501 2.088 50 0 JEAARN COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1 ZINC000016945124 556182918 /nfs/dbraw/zinc/18/29/18/556182918.db2.gz NOLBMEXTRDEWCH-UHFFFAOYSA-N 0 0 467.482 2.357 50 0 JEAARN COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)c1 ZINC000016960636 556191139 /nfs/dbraw/zinc/19/11/39/556191139.db2.gz ODYCHHSQCILETB-UHFFFAOYSA-N 0 0 482.497 2.113 50 0 JEAARN CCCn1nc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc2c1=O ZINC000016964555 556191836 /nfs/dbraw/zinc/19/18/36/556191836.db2.gz LUTAXKGRDDWUBS-NRFANRHFSA-N 0 0 462.506 2.073 50 0 JEAARN CC(C)n1nc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc2c1=O ZINC000016964595 556191903 /nfs/dbraw/zinc/19/19/03/556191903.db2.gz PKUDWIXFOQFPEC-NRFANRHFSA-N 0 0 462.506 2.244 50 0 JEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC(C(N)=O)CC3)c12 ZINC000016992685 556196098 /nfs/dbraw/zinc/19/60/98/556196098.db2.gz DQNAJTLFAZHKIO-SFHVURJKSA-N 0 0 499.568 2.243 50 0 JEAARN CC(C)Cn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000013004182 556196587 /nfs/dbraw/zinc/19/65/87/556196587.db2.gz UJQHDNNRXGOBTF-CQSZACIVSA-N 0 0 458.005 2.444 50 0 JEAARN C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000013004189 556196590 /nfs/dbraw/zinc/19/65/90/556196590.db2.gz CIWRASIHITVLRY-IRXDYDNUSA-N 0 0 480.583 2.191 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000013005136 556196809 /nfs/dbraw/zinc/19/68/09/556196809.db2.gz HUSNELNEPDPOPK-UHFFFAOYSA-N 0 0 467.547 2.111 50 0 JEAARN CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1 ZINC000013005045 556196904 /nfs/dbraw/zinc/19/69/04/556196904.db2.gz MASBIWFHLYZSBE-RUZDIDTESA-N 0 0 498.605 2.110 50 0 JEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCN(C)CC3)c12 ZINC000016993140 556197276 /nfs/dbraw/zinc/19/72/76/556197276.db2.gz FXQPRHYKAZPYPM-HNNXBMFYSA-N 0 0 459.597 2.215 50 0 JEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCN(C)CC3)c12 ZINC000016993137 556197324 /nfs/dbraw/zinc/19/73/24/556197324.db2.gz FXQPRHYKAZPYPM-OAHLLOKOSA-N 0 0 459.597 2.215 50 0 JEAARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccccc2OC)CC1 ZINC000013009566 556200971 /nfs/dbraw/zinc/20/09/71/556200971.db2.gz XSCLDMQVVUKTBZ-UHFFFAOYSA-N 0 0 475.519 2.309 50 0 JEAARN COc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1C ZINC000013009489 556201034 /nfs/dbraw/zinc/20/10/34/556201034.db2.gz OPUALSSJOVYJNI-UHFFFAOYSA-N 0 0 456.572 2.415 50 0 JEAARN Cc1cccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1 ZINC000013009691 556201296 /nfs/dbraw/zinc/20/12/96/556201296.db2.gz ULCFVDWGQVLWLN-UHFFFAOYSA-N 0 0 455.989 2.363 50 0 JEAARN COc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1 ZINC000013011116 556203215 /nfs/dbraw/zinc/20/32/15/556203215.db2.gz FDEIREWPQLASEH-UHFFFAOYSA-N 0 0 456.524 2.218 50 0 JEAARN CCCn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c(=O)n(C)c1=O ZINC000013012241 556203908 /nfs/dbraw/zinc/20/39/08/556203908.db2.gz MWNJODLYQBWBMC-FQEVSTJZSA-N 0 0 491.500 2.033 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)cc1 ZINC000013013509 556204507 /nfs/dbraw/zinc/20/45/07/556204507.db2.gz URHCCAOAVSWMSW-UHFFFAOYSA-N 0 0 474.579 2.457 50 0 JEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000013013425 556204571 /nfs/dbraw/zinc/20/45/71/556204571.db2.gz UBWLEZJOZLGWNB-SFHVURJKSA-N 0 0 475.542 2.338 50 0 JEAARN O=C(CNC(=O)c1ccc(Br)o1)N1CCC(NC(=O)c2ccc(F)cc2)CC1 ZINC000025214460 556205352 /nfs/dbraw/zinc/20/53/52/556205352.db2.gz TYQYVJUCFZNPLN-UHFFFAOYSA-N 0 0 452.280 2.332 50 0 JEAARN COc1ccc(CCn2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2[O-])cc1 ZINC000017028537 556207423 /nfs/dbraw/zinc/20/74/23/556207423.db2.gz GSRNOWMOYLBHLS-JOCHJYFZSA-N 0 0 462.506 2.219 50 0 biogenic JEAARN COc1ccc(-c2nc(Cn3c(Br)nc4c3n(C)c(=O)n(C)c4=O)cs2)c(OC)c1 ZINC000013016087 556207735 /nfs/dbraw/zinc/20/77/35/556207735.db2.gz AGNSOKZLSQQCFP-UHFFFAOYSA-N 0 0 492.355 2.385 50 0 JEAARN COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 ZINC000017043421 556210084 /nfs/dbraw/zinc/21/00/84/556210084.db2.gz RJEDLDLQIZJYIV-UHFFFAOYSA-N 0 0 465.597 2.182 50 0 JEAARN Cc1ccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)cc1C ZINC000017052702 556213650 /nfs/dbraw/zinc/21/36/50/556213650.db2.gz SOZKYYMVWICRIF-OAQYLSRUSA-N 0 0 455.580 2.161 50 0 JEAARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000025437457 556215658 /nfs/dbraw/zinc/21/56/58/556215658.db2.gz VZRMOQMFWLTKPY-CQSZACIVSA-N 0 0 483.999 2.092 50 0 JEAARN CC(C)C(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 ZINC000017112993 556217955 /nfs/dbraw/zinc/21/79/55/556217955.db2.gz LBIQWQAAZIATOB-FQEVSTJZSA-N 0 0 477.565 2.258 50 0 JEAARN COC(=O)CCc1c(C)nn(-c2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)c1C ZINC000017114868 556218548 /nfs/dbraw/zinc/21/85/48/556218548.db2.gz XWJNVWJAXYXLGM-UHFFFAOYSA-N 0 0 467.526 2.494 50 0 JEAARN Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCc3ccccc32)c1 ZINC000017135563 556222004 /nfs/dbraw/zinc/22/20/04/556222004.db2.gz PWSKSXMMFFONJR-UHFFFAOYSA-N 0 0 474.546 2.225 50 0 JEAARN CS(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 ZINC000025575137 556222220 /nfs/dbraw/zinc/22/22/20/556222220.db2.gz BWXGZWZNVOYHSK-UHFFFAOYSA-N 0 0 471.988 2.248 50 0 JEAARN COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)cc1 ZINC000017135967 556223452 /nfs/dbraw/zinc/22/34/52/556223452.db2.gz KHWCANWEESOUDV-UHFFFAOYSA-N 0 0 478.534 2.283 50 0 JEAARN COc1cn(CC(=O)Nc2ccccc2C)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O ZINC000017135988 556223514 /nfs/dbraw/zinc/22/35/14/556223514.db2.gz JKXNXYPLSREGRE-UHFFFAOYSA-N 0 0 464.522 2.355 50 0 JEAARN COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)c1 ZINC000017135969 556223552 /nfs/dbraw/zinc/22/35/52/556223552.db2.gz WBORYZZAIINMAC-UHFFFAOYSA-N 0 0 478.534 2.283 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1c(C)cccc1C)c(=O)n2Cc1ccccc1 ZINC000013030136 556224817 /nfs/dbraw/zinc/22/48/17/556224817.db2.gz KKMBRRJHXILNMO-UHFFFAOYSA-N 0 0 489.532 2.227 50 0 JEAARN COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CSc2nnnn2C)cc1=O ZINC000017144388 556225797 /nfs/dbraw/zinc/22/57/97/556225797.db2.gz PQSDRMWXFGHIIE-UHFFFAOYSA-N 0 0 465.333 2.074 50 0 JEAARN Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(-c3cccc(Cl)c3)nc2n(C)c1=O ZINC000017148847 556227097 /nfs/dbraw/zinc/22/70/97/556227097.db2.gz OXMMLCWTQGWLOQ-UHFFFAOYSA-N 0 0 459.959 2.499 50 0 JEAARN COc1ccccc1-c1nc(SCC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000017148878 556227121 /nfs/dbraw/zinc/22/71/21/556227121.db2.gz OTRXSFHDYPOAGE-UHFFFAOYSA-N 0 0 469.567 2.244 50 0 JEAARN CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c1 ZINC000025596893 556227189 /nfs/dbraw/zinc/22/71/89/556227189.db2.gz QWLDKXVOXWNLOH-UHFFFAOYSA-N 0 0 485.566 2.465 50 0 JEAARN CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1 ZINC000025703341 556231136 /nfs/dbraw/zinc/23/11/36/556231136.db2.gz SVQCBFUPVAJVJF-JOCHJYFZSA-N 0 0 483.590 2.453 50 0 JEAARN Cn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 ZINC000025778818 556233802 /nfs/dbraw/zinc/23/38/02/556233802.db2.gz BLOJIVMUKVBVKN-UHFFFAOYSA-N 0 0 492.001 2.321 50 0 JEAARN CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1cccc(C)c1C)c(=O)n2Cc1ccccc1 ZINC000013037993 556233918 /nfs/dbraw/zinc/23/39/18/556233918.db2.gz BMNCNQMCSCQHLG-UHFFFAOYSA-N 0 0 489.532 2.227 50 0 JEAARN COc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc2c1OCCO2 ZINC000017185668 556235229 /nfs/dbraw/zinc/23/52/29/556235229.db2.gz BQWICDWILPKNOD-UHFFFAOYSA-N 0 0 461.492 2.218 50 0 JEAARN O=C(CCC1CCCCC1)NCCn1ncc2c1ncnc2N1CCN(c2ncccn2)CC1 ZINC000017204102 556240381 /nfs/dbraw/zinc/24/03/81/556240381.db2.gz JDRXHMXOTCFHOP-UHFFFAOYSA-N 0 0 463.590 2.420 50 0 JEAARN O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000013039681 556241040 /nfs/dbraw/zinc/24/10/40/556241040.db2.gz DMORKYJTOCLZFM-UHFFFAOYSA-N 0 0 461.540 2.061 50 0 JEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(F)ccc1F)n2C ZINC000013039699 556241075 /nfs/dbraw/zinc/24/10/75/556241075.db2.gz YFBJWTRNQZHPDO-UHFFFAOYSA-N 0 0 480.493 2.216 50 0 JEAARN Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1C ZINC000013039723 556241379 /nfs/dbraw/zinc/24/13/79/556241379.db2.gz UHEBYTFVRNFBSS-UHFFFAOYSA-N 0 0 460.552 2.377 50 0 JEAARN CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)NC(=O)N[C@@H]1CC ZINC000013040700 556244435 /nfs/dbraw/zinc/24/44/35/556244435.db2.gz 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/nfs/dbraw/zinc/39/20/98/556392098.db2.gz YTOQBRMHETXRJG-UHFFFAOYSA-N 0 0 480.537 2.113 50 0 JEAARN CC(C)OC(=O)C[C@@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl ZINC000031497199 556398221 /nfs/dbraw/zinc/39/82/21/556398221.db2.gz MZTKPHCAHNULKX-KBXCAEBGSA-N 0 0 483.974 2.005 50 0 JEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2CCN(c3ccccc3)CC2)ccc1OC ZINC000031538837 556399201 /nfs/dbraw/zinc/39/92/01/556399201.db2.gz YFHAVHDWLHKKOR-UHFFFAOYSA-N 0 0 474.627 2.278 50 0 JEAARN O=C(c1cc(-n2cnnn2)ccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000031810970 556406470 /nfs/dbraw/zinc/40/64/70/556406470.db2.gz MAXRDUAPCQTSMM-UHFFFAOYSA-N 0 0 471.315 2.112 50 0 JEAARN CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCN(c4ccccc4OC)CC3)cc(C(C)C)nc21 ZINC000032032084 556412893 /nfs/dbraw/zinc/41/28/93/556412893.db2.gz XPISIWGHYATECI-UHFFFAOYSA-N 0 0 451.527 2.199 50 0 JEAARN CC(C)Cc1csc2c1c1nc(-c3cccnc3)nn1c(=O)n2CC(=O)N1CCOCC1 ZINC000032074093 556413555 /nfs/dbraw/zinc/41/35/55/556413555.db2.gz JVWMROSPPPFPST-UHFFFAOYSA-N 0 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CCn1c2ccc(C(=O)OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc2nc(C)c1=O ZINC000032736691 556477979 /nfs/dbraw/zinc/47/79/79/556477979.db2.gz UMZHXMFSOOPBAW-LJQANCHMSA-N 0 0 483.546 2.102 50 0 JEAARN C[C@@H](OC(=O)C[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000032747103 556483346 /nfs/dbraw/zinc/48/33/46/556483346.db2.gz YKNWGUGQTCRZET-KGLIPLIRSA-N 0 0 478.489 2.237 50 0 JEAARN C[C@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000032747111 556483680 /nfs/dbraw/zinc/48/36/80/556483680.db2.gz YKNWGUGQTCRZET-UONOGXRCSA-N 0 0 478.489 2.237 50 0 JEAARN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)C1=O ZINC000032753269 556485768 /nfs/dbraw/zinc/48/57/68/556485768.db2.gz HHFBIQBPAZERCB-MJZVOSTQSA-N 0 0 475.593 2.292 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754846 556487091 /nfs/dbraw/zinc/48/70/91/556487091.db2.gz QUWJILORDKCYJT-HSZRJFAPSA-N 0 0 482.537 2.306 50 0 JEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)c1 ZINC000032764734 556488433 /nfs/dbraw/zinc/48/84/33/556488433.db2.gz AONNEKSUVFNYOK-UHFFFAOYSA-N 0 0 459.568 2.324 50 0 JEAARN CCOC(=O)C1=C(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)NC(=O)N[C@@H]1CC ZINC000032764663 556488460 /nfs/dbraw/zinc/48/84/60/556488460.db2.gz GVCRKEFIDNXTOT-OXQOHEQNSA-N 0 0 456.543 2.175 50 0 JEAARN COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 ZINC000032776036 556490964 /nfs/dbraw/zinc/49/09/64/556490964.db2.gz SXHIWHRQHMIZCK-WAOWUJCRSA-N 0 0 490.578 2.315 50 0 JEAARN C[C@@H](OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000032776239 556491357 /nfs/dbraw/zinc/49/13/57/556491357.db2.gz OOTVDYXHPVQDHG-QGZVFWFLSA-N 0 0 486.525 2.090 50 0 JEAARN C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000032776217 556491403 /nfs/dbraw/zinc/49/14/03/556491403.db2.gz JEKNARFWWJAUPX-OAHLLOKOSA-N 0 0 494.953 2.190 50 0 JEAARN COCCOc1ccc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 ZINC000032804265 556497780 /nfs/dbraw/zinc/49/77/80/556497780.db2.gz UIGYMHJFRYBLQI-SFHVURJKSA-N 0 0 473.551 2.318 50 0 JEAARN Cn1cc(S(=O)(=O)N(CC(=O)Nc2cccc(N3CCCC3=O)c2)c2ccccc2)cc1C(N)=O ZINC000032810336 556501302 /nfs/dbraw/zinc/50/13/02/556501302.db2.gz XXYZNVSUBKYCRR-UHFFFAOYSA-N 0 0 495.561 2.085 50 0 JEAARN CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccc(S(N)(=O)=O)cc3C[C@H]1C)CCCC2 ZINC000032837568 556507569 /nfs/dbraw/zinc/50/75/69/556507569.db2.gz ZCMVOJIZOYHMEG-GFCCVEGCSA-N 0 0 491.591 2.367 50 0 JEAARN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)C(C)C)c1 ZINC000032841212 556507756 /nfs/dbraw/zinc/50/77/56/556507756.db2.gz CLECCAWYCOGHAV-TZIWHRDSSA-N 0 0 460.552 2.493 50 0 JEAARN CNS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)cc1 ZINC000032848184 556510193 /nfs/dbraw/zinc/51/01/93/556510193.db2.gz SOODMZFPCVAVCN-HDICACEKSA-N 0 0 493.651 2.332 50 0 JEAARN CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 ZINC000032873599 556518843 /nfs/dbraw/zinc/51/88/43/556518843.db2.gz YRUGCNXWFTYZFL-HXUWFJFHSA-N 0 0 495.985 2.390 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882529 556521762 /nfs/dbraw/zinc/52/17/62/556521762.db2.gz FOVNTEROTBSKDJ-QZTJIDSGSA-N 0 0 468.622 2.122 50 0 JEAARN CC(C)C[C@H](C(=O)NCc1ccccc1S(=O)(=O)N(C)C)N1C(=O)c2ccccc2C1=O ZINC000032883808 556522341 /nfs/dbraw/zinc/52/23/41/556522341.db2.gz MVHYXVXYZFVKGH-LJQANCHMSA-N 0 0 457.552 2.264 50 0 JEAARN Cc1ccc(-c2noc(CN3CCN(C(=O)CCNS(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 ZINC000032889452 556523470 /nfs/dbraw/zinc/52/34/70/556523470.db2.gz AZNOKPIDSORVFM-UHFFFAOYSA-N 0 0 487.557 2.197 50 0 JEAARN O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1sccc1S(=O)(=O)N1CCCC1 ZINC000032901250 556528830 /nfs/dbraw/zinc/52/88/30/556528830.db2.gz SWAMJUXRQBLGBZ-SFHVURJKSA-N 0 0 464.565 2.290 50 0 JEAARN Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1 ZINC000032905094 556530746 /nfs/dbraw/zinc/53/07/46/556530746.db2.gz CIXNXFDRGNWVTJ-TZIWHRDSSA-N 0 0 454.552 2.397 50 0 JEAARN Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1 ZINC000032905093 556530816 /nfs/dbraw/zinc/53/08/16/556530816.db2.gz CIXNXFDRGNWVTJ-CTNGQTDRSA-N 0 0 454.552 2.397 50 0 JEAARN Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1 ZINC000032905092 556530852 /nfs/dbraw/zinc/53/08/52/556530852.db2.gz CIXNXFDRGNWVTJ-PZJWPPBQSA-N 0 0 454.552 2.397 50 0 JEAARN CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccccc1 ZINC000032911057 556535514 /nfs/dbraw/zinc/53/55/14/556535514.db2.gz BSOADPMXQZUVIC-UHFFFAOYSA-N 0 0 495.623 2.137 50 0 JEAARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H](CS(=O)(=O)c1ccccc1)N1CCOCC1 ZINC000032913290 556537765 /nfs/dbraw/zinc/53/77/65/556537765.db2.gz SHBSPMROEHYYEW-HSZRJFAPSA-N 0 0 468.579 2.005 50 0 JEAARN O=C(Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1cc(C2CC2)nn1-c1ccccc1 ZINC000032915624 556539306 /nfs/dbraw/zinc/53/93/06/556539306.db2.gz CBDNYCHVPIUFOL-UHFFFAOYSA-N 0 0 465.535 2.123 50 0 JEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3nnc4ccccc4c3=S)CC2)c1 ZINC000032932627 556547810 /nfs/dbraw/zinc/54/78/10/556547810.db2.gz DODQSEUHZZUPDC-UHFFFAOYSA-N 0 0 461.569 2.142 50 0 JEAARN C[C@H](Oc1ccc(-c2nnco2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000032957531 556570595 /nfs/dbraw/zinc/57/05/95/556570595.db2.gz PNOCQAACZIQIFF-HNNXBMFYSA-N 0 0 458.496 2.164 50 0 JEAARN COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1 ZINC000032958744 556573532 /nfs/dbraw/zinc/57/35/32/556573532.db2.gz YZZGFSNMZUCOMW-UHFFFAOYSA-N 0 0 493.969 2.397 50 0 JEAARN COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1 ZINC000032958803 556573821 /nfs/dbraw/zinc/57/38/21/556573821.db2.gz HGMLTCJUFOTGFC-UHFFFAOYSA-N 0 0 493.969 2.397 50 0 JEAARN COc1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000002654974 562925803 /nfs/dbraw/zinc/92/58/03/562925803.db2.gz TUPMDLAWKYFZID-ONNFQVAWSA-N 0 0 459.524 2.326 50 0 JEAARN Cc1c(Cl)cccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008589681 562942299 /nfs/dbraw/zinc/94/22/99/562942299.db2.gz JDTVXXNIKHGXBF-UHFFFAOYSA-N 0 0 479.942 2.033 50 0 JEAARN CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)Cc2ccccc2)C(=O)CO3)CC1 ZINC000008589724 562942385 /nfs/dbraw/zinc/94/23/85/562942385.db2.gz CVBMWUKZTDYITD-UHFFFAOYSA-N 0 0 471.579 2.491 50 0 JEAARN CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000008607699 562947010 /nfs/dbraw/zinc/94/70/10/562947010.db2.gz YSOWTVJOWZDIEV-UHFFFAOYSA-N 0 0 451.888 2.133 50 0 JEAARN CCOC(=O)Cn1c2c(nc(-c3ccccc3F)nc2C(N)=O)n(-c2ccccc2OC)c1=O ZINC000008610544 562947543 /nfs/dbraw/zinc/94/75/43/562947543.db2.gz SRIZAQQZJTTZFP-UHFFFAOYSA-N 0 0 465.441 2.059 50 0 JEAARN Cc1ccc(C)c(N2CCN(C(=O)c3cn(C)c4ccc(S(=O)(=O)N(C)C)cc4c3=O)CC2)c1 ZINC000008671963 562949705 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/nfs/dbraw/zinc/74/28/31/569742831.db2.gz WBDZFSUQADXVMR-JOCHJYFZSA-N 0 0 480.565 2.222 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1ccccc1 ZINC000035986591 569742984 /nfs/dbraw/zinc/74/29/84/569742984.db2.gz LEAGDRMQJJSJBP-NRFANRHFSA-N 0 0 469.513 2.062 50 0 JEAARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1cccc(C)c1 ZINC000035986935 569743217 /nfs/dbraw/zinc/74/32/17/569743217.db2.gz FZEAXONMSQNXAJ-QFIPXVFZSA-N 0 0 483.540 2.370 50 0 JEAARN CC(C)(C)NC(=O)CN1CCN(Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)CC1 ZINC000096924931 569743739 /nfs/dbraw/zinc/74/37/39/569743739.db2.gz DCACOQVADBROBN-UHFFFAOYSA-N 0 0 458.632 2.407 50 0 JEAARN C[C@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)N1CCN(c2ccccc2)CC1 ZINC000097086688 569744104 /nfs/dbraw/zinc/74/41/04/569744104.db2.gz OEJSRTJRWKKEAT-GOSISDBHSA-N 0 0 461.657 2.434 50 0 JEAARN CCCS(=O)(=O)N1CCN(c2nc(COC)nc3c2c(C)nn3-c2ccc(C)cc2)CC1 ZINC000035990423 569744179 /nfs/dbraw/zinc/74/41/79/569744179.db2.gz KDMQCWGBVJMHDA-UHFFFAOYSA-N 0 0 458.588 2.441 50 0 JEAARN O=C(c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2)N1CCN(C(=O)c2ccncc2)CC1 ZINC000097124000 569744264 /nfs/dbraw/zinc/74/42/64/569744264.db2.gz IZDOOODZIOKNIU-LJQANCHMSA-N 0 0 452.902 2.196 50 0 JEAARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991067 569744333 /nfs/dbraw/zinc/74/43/33/569744333.db2.gz HXAYARZOIUUCOS-OAQYLSRUSA-N 0 0 459.543 2.484 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991882 569744609 /nfs/dbraw/zinc/74/46/09/569744609.db2.gz YSWSPGZJJGYERZ-OAQYLSRUSA-N 0 0 458.559 2.009 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(F)c3)NC(=O)N2CC)CC1 ZINC000035992278 569744837 /nfs/dbraw/zinc/74/48/37/569744837.db2.gz DUZKKCIHHITQBN-OAQYLSRUSA-N 0 0 475.565 2.466 50 0 JEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(CCc2ccc(F)cc2)c1[O-] ZINC000097514679 569745358 /nfs/dbraw/zinc/74/53/58/569745358.db2.gz UDZNVZBWGOCOKO-NRFANRHFSA-N 0 0 450.470 2.349 50 0 biogenic JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3C)NC(=O)N2C)C[C@H]1C ZINC000035993456 569745477 /nfs/dbraw/zinc/74/54/77/569745477.db2.gz KZVAWWDLYLDCJK-UTKZUKDTSA-N 0 0 457.575 2.244 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2C)CC1 ZINC000036000203 569745594 /nfs/dbraw/zinc/74/55/94/569745594.db2.gz UQIBYFGUZVFIRW-FQEVSTJZSA-N 0 0 461.538 2.076 50 0 JEAARN CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C\c1ccco1 ZINC000097657541 569745701 /nfs/dbraw/zinc/74/57/01/569745701.db2.gz YGUMEVVMAJVOTF-YFHOEESVSA-N 0 0 491.566 2.342 50 0 JEAARN CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2F)CC1 ZINC000097858013 569745806 /nfs/dbraw/zinc/74/58/06/569745806.db2.gz CCZXMFJXEWXGOP-HXUWFJFHSA-N 0 0 468.620 2.129 50 0 JEAARN COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 ZINC000097943510 569746194 /nfs/dbraw/zinc/74/61/94/569746194.db2.gz BKTXSGPZMNVNLJ-NRFANRHFSA-N 0 0 465.485 2.296 50 0 JEAARN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000036003930 569746750 /nfs/dbraw/zinc/74/67/50/569746750.db2.gz MEUHYPVJFVVEOS-NRFANRHFSA-N 0 0 487.601 2.334 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2C)C[C@H]1C ZINC000036003940 569746775 /nfs/dbraw/zinc/74/67/75/569746775.db2.gz AKPZRYUYBZDJCI-VGSWGCGISA-N 0 0 487.601 2.334 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3F)NC(=O)N2C)CC1 ZINC000036003961 569746840 /nfs/dbraw/zinc/74/68/40/569746840.db2.gz KQYYTUWWCKTZHS-FQEVSTJZSA-N 0 0 461.538 2.076 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2C)CC1 ZINC000036005441 569747139 /nfs/dbraw/zinc/74/71/39/569747139.db2.gz XTBQXRAULKPMTN-NRFANRHFSA-N 0 0 457.575 2.164 50 0 JEAARN COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000097962386 569747987 /nfs/dbraw/zinc/74/79/87/569747987.db2.gz OLLUCAONWRRCBA-HLGBLHBBSA-N 0 0 481.593 2.488 50 0 biogenic JEAARN COc1ccc(OC)c(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCN(C)CC3)no2)c1 ZINC000036014803 569748844 /nfs/dbraw/zinc/74/88/44/569748844.db2.gz XRNVJBJBSKPEKE-JOCHJYFZSA-N 0 0 478.549 2.474 50 0 JEAARN CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2CC)CC1 ZINC000036017184 569749312 /nfs/dbraw/zinc/74/93/12/569749312.db2.gz VSKLZSJKMUWRTR-QFIPXVFZSA-N 0 0 487.601 2.336 50 0 JEAARN COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000098086662 569750542 /nfs/dbraw/zinc/75/05/42/569750542.db2.gz ZDQQISSRDBEIMG-QMJOVRGKSA-N 0 0 454.529 2.256 50 0 JEAARN CCNC(=O)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000036031344 569751875 /nfs/dbraw/zinc/75/18/75/569751875.db2.gz AFZMIKWQOXHXOM-UHFFFAOYSA-N 0 0 491.658 2.377 50 0 JEAARN COCCCNC(=O)[C@@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044635 569755207 /nfs/dbraw/zinc/75/52/07/569755207.db2.gz KVAJOEFHMJIWIT-DLBZAZTESA-N 0 0 451.564 2.389 50 0 JEAARN O=C(C[C@@H]1C(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21)Nc1ccc2c(c1)OCCO2 ZINC000100243041 569756220 /nfs/dbraw/zinc/75/62/20/569756220.db2.gz MADZMKASHCAONI-KRWDZBQOSA-N 0 0 473.489 2.168 50 0 JEAARN COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000036227620 569757635 /nfs/dbraw/zinc/75/76/35/569757635.db2.gz WKUHDICLGDWTPC-UHFFFAOYSA-N 0 0 453.948 2.302 50 0 JEAARN CCOC(=O)CCC(=O)N1CCN([C@@H](C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036311965 569759843 /nfs/dbraw/zinc/75/98/43/569759843.db2.gz DSYZVQWDWHYXRJ-HSZRJFAPSA-N 0 0 459.543 2.400 50 0 JEAARN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl ZINC000100778977 569769847 /nfs/dbraw/zinc/76/98/47/569769847.db2.gz ZRQRINDWSNDLFI-PBQROFAYSA-N 0 0 478.936 2.431 50 0 biogenic JEAARN O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000100824955 569771695 /nfs/dbraw/zinc/77/16/95/569771695.db2.gz HOSQCFDOSGKWMC-SFHVURJKSA-N 0 0 478.368 2.088 50 0 JEAARN COCCn1c2ccc(C(=O)OC)cc2sc1=NC(=O)CSCC(=O)Nc1cc(C)on1 ZINC000100825324 569771715 /nfs/dbraw/zinc/77/17/15/569771715.db2.gz PQUFKXBRNFTINI-XDOYNYLZSA-N 0 0 478.552 2.231 50 0 JEAARN O=C(NCc1ccccn1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1 ZINC000036357148 569771815 /nfs/dbraw/zinc/77/18/15/569771815.db2.gz KSDUJOZWLOCDCS-GOSISDBHSA-N 0 0 456.568 2.316 50 0 JEAARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000100827360 569771820 /nfs/dbraw/zinc/77/18/20/569771820.db2.gz VANJISHNWMXYNP-HRCADAONSA-N 0 0 453.495 2.023 50 0 JEAARN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4ccccc4n3C)cc2)CC1 ZINC000100843260 569772140 /nfs/dbraw/zinc/77/21/40/569772140.db2.gz FYWDJXVUJMHHTL-LNVKXUELSA-N 0 0 488.591 2.444 50 0 JEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(c1)nc(CN1CCOCC1)n2CCO ZINC000036360932 569772679 /nfs/dbraw/zinc/77/26/79/569772679.db2.gz UXBVRTXBNNJBRL-QHCPKHFHSA-N 0 0 468.510 2.159 50 0 JEAARN COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100876604 569773793 /nfs/dbraw/zinc/77/37/93/569773793.db2.gz PURJNAKMHCLQFJ-JZJYNLBNSA-N 0 0 484.353 2.027 50 0 JEAARN COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc2ccccc21 ZINC000100876789 569773798 /nfs/dbraw/zinc/77/37/98/569773798.db2.gz MWTZPMKNJFVDTB-LNVKXUELSA-N 0 0 455.517 2.418 50 0 JEAARN O=C(COC(=O)c1cccc(I)c1)CN1CCN(C(=O)c2ccco2)CC1 ZINC000036383706 569773828 /nfs/dbraw/zinc/77/38/28/569773828.db2.gz MTPUVJCZHPGUQI-UHFFFAOYSA-N 0 0 482.274 2.068 50 0 JEAARN O=C(CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)Nc1ccccc1Cl ZINC000036387055 569774199 /nfs/dbraw/zinc/77/41/99/569774199.db2.gz IWMVGIQUFOKMEG-QGZVFWFLSA-N 0 0 498.967 2.247 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1 ZINC000036390229 569774363 /nfs/dbraw/zinc/77/43/63/569774363.db2.gz YRRPNMVXEZUBGB-XKGFGPFHSA-N 0 0 493.626 2.328 50 0 JEAARN COC(=O)c1nn(-c2ccccc2OC)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000100909484 569775059 /nfs/dbraw/zinc/77/50/59/569775059.db2.gz FWPHJCTZBHWGFM-NVXWUHKLSA-N 0 0 458.268 2.365 50 0 JEAARN O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)Nc1ccc2c(c1)OCO2 ZINC000036400912 569775490 /nfs/dbraw/zinc/77/54/90/569775490.db2.gz DTRDGDSAEXHQDP-UHFFFAOYSA-N 0 0 488.385 2.184 50 0 JEAARN O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccccc1Br ZINC000036412976 569775575 /nfs/dbraw/zinc/77/55/75/569775575.db2.gz DQTFRZBDPOMDEL-UHFFFAOYSA-N 0 0 459.410 2.126 50 0 JEAARN CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc4c(c3)OCCO4)c2)CC1 ZINC000036440970 569775808 /nfs/dbraw/zinc/77/58/08/569775808.db2.gz BPEVQHNHYHOTSA-UHFFFAOYSA-N 0 0 494.013 2.410 50 0 JEAARN COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC ZINC000036579876 569776765 /nfs/dbraw/zinc/77/67/65/569776765.db2.gz QIMBSVKKIORREB-DYVFJYSZSA-N 0 0 470.404 2.070 50 0 JEAARN COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1F)C(=O)OC ZINC000036579971 569776889 /nfs/dbraw/zinc/77/68/89/569776889.db2.gz PTOCJSGJTNVROR-CRAIPNDOSA-N 0 0 497.321 2.463 50 0 JEAARN C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1 ZINC000036584288 569776905 /nfs/dbraw/zinc/77/69/05/569776905.db2.gz AAVJSMZQQSBAJQ-KLAILNCOSA-N 0 0 465.547 2.325 50 0 JEAARN COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC ZINC000036579970 569776938 /nfs/dbraw/zinc/77/69/38/569776938.db2.gz PTOCJSGJTNVROR-QAPCUYQASA-N 0 0 497.321 2.463 50 0 JEAARN COc1ccc(OCCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000036593852 569777227 /nfs/dbraw/zinc/77/72/27/569777227.db2.gz GLNBXKQYDHFXNL-PMACEKPBSA-N 0 0 450.944 2.242 50 0 JEAARN COc1cc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc(OC)c1OC ZINC000036614621 569778370 /nfs/dbraw/zinc/77/83/70/569778370.db2.gz ANZCNARFBQJBQZ-UHFFFAOYSA-N 0 0 489.594 2.346 50 0 JEAARN CCOC(=O)c1s/c(=N\C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)n(C)c1C ZINC000100988083 569778732 /nfs/dbraw/zinc/77/87/32/569778732.db2.gz FXMDZCVQWZUHCX-LTFJSZEESA-N 0 0 457.599 2.161 50 0 JEAARN CCCn1c2ccc(S(C)(=O)=O)cc2sc1=NC(=O)CS(=O)(=O)c1ccccc1 ZINC000101061429 569780758 /nfs/dbraw/zinc/78/07/58/569780758.db2.gz YZBYGICSNJTXKF-VXPUYCOJSA-N 0 0 452.579 2.418 50 0 JEAARN COc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)NC[C@@H]2CCCO2)C(=O)CO3)c1 ZINC000037511737 569791840 /nfs/dbraw/zinc/79/18/40/569791840.db2.gz CZTCYVKPMIEFHQ-JXFKEZNVSA-N 0 0 468.506 2.366 50 0 JEAARN O=C(Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)OCO2 ZINC000037576079 569796037 /nfs/dbraw/zinc/79/60/37/569796037.db2.gz UPOMIVRVHGBCOZ-UHFFFAOYSA-N 0 0 463.450 2.085 50 0 JEAARN CCN(CCC(=O)NC[C@@H]1CCCO1)C(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O ZINC000037577127 569796223 /nfs/dbraw/zinc/79/62/23/569796223.db2.gz ZROHWJVNNDGGFH-NRFANRHFSA-N 0 0 481.597 2.385 50 0 JEAARN CCN(CCC(=O)NC[C@H]1CCCO1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037576957 569796275 /nfs/dbraw/zinc/79/62/75/569796275.db2.gz OUTRMJRCRMVAQP-HXUWFJFHSA-N 0 0 467.570 2.077 50 0 JEAARN CN(CC(=O)NCc1ccccc1)C(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000037578564 569796320 /nfs/dbraw/zinc/79/63/20/569796320.db2.gz UJJRTOBXXVDCMM-UHFFFAOYSA-N 0 0 463.513 2.457 50 0 JEAARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCC[C@H]1CC ZINC000102188680 569810927 /nfs/dbraw/zinc/81/09/27/569810927.db2.gz QHQSFBHEFQCLII-MRXNPFEDSA-N 0 0 450.532 2.214 50 0 JEAARN CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000102271326 569811750 /nfs/dbraw/zinc/81/17/50/569811750.db2.gz MDMPLMMGURAGKT-ZIAGYGMSSA-N 0 0 450.513 2.144 50 0 JEAARN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000102288835 569811853 /nfs/dbraw/zinc/81/18/53/569811853.db2.gz BNQCOBJJFITRKS-KDURUIRLSA-N 0 0 491.591 2.118 50 0 JEAARN CCOC(=O)C1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)CC1 ZINC000102289825 569811989 /nfs/dbraw/zinc/81/19/89/569811989.db2.gz MJFOBBJOOGAVEY-RTBURBONSA-N 0 0 492.594 2.334 50 0 JEAARN O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000039984230 569812883 /nfs/dbraw/zinc/81/28/83/569812883.db2.gz DGUVYAMULRXFPQ-UHFFFAOYSA-N 0 0 470.334 2.434 50 0 JEAARN Cc1cc(NC(=O)CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)no1 ZINC000040034518 569814484 /nfs/dbraw/zinc/81/44/84/569814484.db2.gz WFNDSEXNGPLACM-AWEZNQCLSA-N 0 0 499.387 2.243 50 0 JEAARN Cc1cc(NC(=O)CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)no1 ZINC000040034517 569814510 /nfs/dbraw/zinc/81/45/10/569814510.db2.gz WFNDSEXNGPLACM-CQSZACIVSA-N 0 0 499.387 2.243 50 0 JEAARN CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccs3)N3CCN(C)CC3)cc2C[C@@H]1C ZINC000040034471 569814532 /nfs/dbraw/zinc/81/45/32/569814532.db2.gz AXZMGTOWKZGAHK-KKSFZXQISA-N 0 0 462.641 2.313 50 0 JEAARN CCOC(=O)[C@H]1CSCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000040039680 569814595 /nfs/dbraw/zinc/81/45/95/569814595.db2.gz OUXRPIUGAILOOT-OAQYLSRUSA-N 0 0 480.652 2.473 50 0 JEAARN CCOC(=O)[C@@H]1CSCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000040039679 569814641 /nfs/dbraw/zinc/81/46/41/569814641.db2.gz OUXRPIUGAILOOT-NRFANRHFSA-N 0 0 480.652 2.473 50 0 JEAARN O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nccs2)cc1 ZINC000040135448 569817416 /nfs/dbraw/zinc/81/74/16/569817416.db2.gz YAUXPSIGUYPPEA-CYBMUJFWSA-N 0 0 462.475 2.227 50 0 JEAARN CCCCn1c(N)c(N(C)C(=O)c2ccc(COc3ccc4c(c3)CCC(=O)N4)o2)c(=O)[nH]c1=O ZINC000040146527 569818015 /nfs/dbraw/zinc/81/80/15/569818015.db2.gz KLFWXECPWBCDPC-UHFFFAOYSA-N 0 0 481.509 2.252 50 0 JEAARN NC(=O)[C@H]1CCCN1C(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 ZINC000040150927 569819722 /nfs/dbraw/zinc/81/97/22/569819722.db2.gz VPSKLPDPLWRZPE-JOCHJYFZSA-N 0 0 472.549 2.263 50 0 JEAARN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1cnns1 ZINC000040150813 569819728 /nfs/dbraw/zinc/81/97/28/569819728.db2.gz JVZIAASKENSULQ-UHFFFAOYSA-N 0 0 451.574 2.192 50 0 JEAARN O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(=O)N1CCC(c2ccccc2)=N1 ZINC000040159219 569822406 /nfs/dbraw/zinc/82/24/06/569822406.db2.gz WLWSHNIVSAAQJE-UHFFFAOYSA-N 0 0 470.334 2.452 50 0 JEAARN COc1ccc2[nH]cc(CCNS(=O)(=O)c3c4c(c(OC)c5c3CCN(C)C5)OCO4)c2c1 ZINC000040308936 569823712 /nfs/dbraw/zinc/82/37/12/569823712.db2.gz KGFFSANODKCYEW-UHFFFAOYSA-N 0 0 473.551 2.423 50 0 biogenic JEAARN COc1ccccc1N1CCN(C(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)CC1 ZINC000040477222 569829653 /nfs/dbraw/zinc/82/96/53/569829653.db2.gz ZPSOSZATPUEDME-UHFFFAOYSA-N 0 0 493.955 2.047 50 0 JEAARN COc1cccc(CNC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1OC ZINC000040478005 569829672 /nfs/dbraw/zinc/82/96/72/569829672.db2.gz PWNUAXIFCKIOTF-UHFFFAOYSA-N 0 0 468.901 2.023 50 0 JEAARN Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)Nc1nc2ccccc2s1 ZINC000102954351 569829795 /nfs/dbraw/zinc/82/97/95/569829795.db2.gz KXMVMOSFDFSFOD-CQSZACIVSA-N 0 0 461.503 2.270 50 0 JEAARN O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000103013041 569831753 /nfs/dbraw/zinc/83/17/53/569831753.db2.gz ADUWESNTOBTNBP-RTBURBONSA-N 0 0 457.508 2.038 50 0 JEAARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000103316458 569834576 /nfs/dbraw/zinc/83/45/76/569834576.db2.gz JAHSNSXYXRBMCV-LEWJYISDSA-N 0 0 492.619 2.320 50 0 JEAARN O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccccc3)nn21 ZINC000041077599 569835682 /nfs/dbraw/zinc/83/56/82/569835682.db2.gz DISOVQRMIPEKBD-UHFFFAOYSA-N 0 0 485.566 2.464 50 0 JEAARN COc1ccc(NC(=O)c2ccc3nn(CC(=O)N4CCN(c5ccccc5)CC4)c(=O)n3c2)cc1 ZINC000044169914 569838680 /nfs/dbraw/zinc/83/86/80/569838680.db2.gz LVAIZRBSENJYBL-UHFFFAOYSA-N 0 0 486.532 2.106 50 0 JEAARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O ZINC000104859039 569846653 /nfs/dbraw/zinc/84/66/53/569846653.db2.gz HRQHPFFOWQQPGS-JLTOFOAXSA-N 0 0 455.536 2.393 50 0 JEAARN CCOC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1 ZINC000049586894 569849056 /nfs/dbraw/zinc/84/90/56/569849056.db2.gz RMQNKZPIXXROKW-ZDUSSCGKSA-N 0 0 474.561 2.124 50 0 JEAARN CCCCN(C(=O)COC(=O)c1cc(C)n(-c2cc(C)on2)c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000049590144 569849201 /nfs/dbraw/zinc/84/92/01/569849201.db2.gz IMQJCALAPUFMSF-QGZVFWFLSA-N 0 0 451.545 2.363 50 0 JEAARN CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@]21O ZINC000049604892 569849787 /nfs/dbraw/zinc/84/97/87/569849787.db2.gz CBIBKNBSAQKIMT-CQTYLLACSA-N 0 0 460.571 2.315 50 0 biogenic JEAARN O=C([C@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)CC1 ZINC000052518733 569852378 /nfs/dbraw/zinc/85/23/78/569852378.db2.gz IHEJOFSBMAAXSE-DEOSSOPVSA-N 0 0 466.607 2.158 50 0 JEAARN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2C)C[C@@H]1C ZINC000169678919 569869458 /nfs/dbraw/zinc/86/94/58/569869458.db2.gz HNNNHQJGFWYOOG-LAUBAEHRSA-N 0 0 457.575 2.244 50 0 JEAARN COc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1 ZINC000169683182 569871059 /nfs/dbraw/zinc/87/10/59/569871059.db2.gz VTHAVEWZIABBHS-MWTRTKDXSA-N 0 0 471.579 2.462 50 0 JEAARN COC(=O)C[C@]1(C(=O)OC)Nc2ccc(Cl)cc2-c2nc(=O)c(-c3ccc(OC)cc3)nn21 ZINC000170620118 569873179 /nfs/dbraw/zinc/87/31/79/569873179.db2.gz BHTXZIBTGSOHKL-QFIPXVFZSA-N 0 0 470.869 2.449 50 0 JEAARN CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1 ZINC000170624454 569873263 /nfs/dbraw/zinc/87/32/63/569873263.db2.gz GLJQKVQCCNDBOJ-QZTJIDSGSA-N 0 0 455.559 2.249 50 0 JEAARN Cn1c2nc(NCc3ccco3)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000170624507 569873327 /nfs/dbraw/zinc/87/33/27/569873327.db2.gz WKQVJEOEOWASPB-GFCCVEGCSA-N 0 0 480.308 2.375 50 0 JEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000206243105 569874629 /nfs/dbraw/zinc/87/46/29/569874629.db2.gz AGHRKOAAIHMAMB-HXUWFJFHSA-N 0 0 467.522 2.150 50 0 JEAARN Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000207162666 569874788 /nfs/dbraw/zinc/87/47/88/569874788.db2.gz UFEIBQZEWPTKPS-KEBDBYFISA-N 0 0 464.526 2.317 50 0 JEAARN COC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217898390 569882038 /nfs/dbraw/zinc/88/20/38/569882038.db2.gz OOYHRKZIQHKSOM-QHCPKHFHSA-N 0 0 481.505 2.278 50 0 biogenic JEAARN CSCC[C@H](NC(=O)C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)c1nnc2ccccn21 ZINC000223217425 569903809 /nfs/dbraw/zinc/90/38/09/569903809.db2.gz UXUFLRJVIRFWLY-ZWKOTPCHSA-N 0 0 466.567 2.193 50 0 JEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)N[C@@H](CCSC)c3nnc4ccccn43)C2=O)cc1 ZINC000223230185 569904260 /nfs/dbraw/zinc/90/42/60/569904260.db2.gz VRSCJHHRDUBAJH-RBUKOAKNSA-N 0 0 496.593 2.202 50 0 JEAARN COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000225385181 569994303 /nfs/dbraw/zinc/99/43/03/569994303.db2.gz LKCBTZMBOKESRQ-HLGBLHBBSA-N 0 0 497.592 2.270 50 0 biogenic JEAARN COc1ccc(CCNC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1OC ZINC000225415238 569995714 /nfs/dbraw/zinc/99/57/14/569995714.db2.gz PZWHJLALOYVZLL-RNHFSVANSA-N 0 0 496.608 2.378 50 0 biogenic JEAARN COC(=O)C[C@@H](c1cccnc1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000225417041 569995786 /nfs/dbraw/zinc/99/57/86/569995786.db2.gz QEMVYUWZNYAZOV-KPFFTGBYSA-N 0 0 477.517 2.216 50 0 biogenic JEAARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000230049381 570044100 /nfs/dbraw/zinc/04/41/00/570044100.db2.gz KUIZFCYTWLYTDP-ZDQHKECQSA-N 0 0 463.465 2.434 50 0 JEAARN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@H](C(=O)N1CCN(C(C)=O)CC1)C2 ZINC000230129788 570045487 /nfs/dbraw/zinc/04/54/87/570045487.db2.gz JOOHKBIEZRPIGX-NOZRDPDXSA-N 0 0 466.557 2.393 50 0 JEAARN CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(N)=O ZINC000239415302 570051741 /nfs/dbraw/zinc/05/17/41/570051741.db2.gz UDQCJOWXMPDCJZ-XKKJXBDVSA-N 0 0 741.846 2.455 50 0 JEAARN CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C(=O)N(c4cccc(OC(C)=O)c4)C(=O)[C@H]32)c1 ZINC000239425747 570051949 /nfs/dbraw/zinc/05/19/49/570051949.db2.gz VEKHGKTVBZNYIP-MWIVGIEESA-N 0 0 514.490 2.264 50 0 JEAARN CC[C@H](C)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 ZINC000239846377 570052708 /nfs/dbraw/zinc/05/27/08/570052708.db2.gz LCTHQELEZMTRTA-GUCIJVIBSA-N 0 0 479.526 2.235 50 0 JEAARN O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCc1ccccc1 ZINC000239808056 570052709 /nfs/dbraw/zinc/05/27/09/570052709.db2.gz KFFGASLSRNOLCG-UHFFFAOYSA-N 0 0 456.546 2.370 50 0 JEAARN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Oc1ccccc1C(C)(C)C ZINC000245257051 570060535 /nfs/dbraw/zinc/06/05/35/570060535.db2.gz WAYYFCNYFBMCIP-BMXMUORJSA-N 0 0 479.526 2.019 50 0 JEAARN CC(=O)OC[C@@H]1O[C@H](SCCOc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245297203 570062709 /nfs/dbraw/zinc/06/27/09/570062709.db2.gz QAYVFEVYNMKKJT-IACLWVNRSA-N 0 0 498.550 2.190 50 0 biogenic JEAARN CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccccc4C(=O)OC)C(=O)[C@H]3[C@H]21 ZINC000245309096 570062837 /nfs/dbraw/zinc/06/28/37/570062837.db2.gz AVZOQSCUPCBJHB-BXWFABGCSA-N 0 0 480.498 2.350 50 0 JEAARN Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)N3CCOCC3)C(C)C)CC2)cc1 ZINC000245309756 570063085 /nfs/dbraw/zinc/06/30/85/570063085.db2.gz GBWWEQFCPNQOLM-KCZVDYSFSA-N 0 0 479.643 2.079 50 0 JEAARN Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccncc3)CC2)cc1 ZINC000245312497 570063704 /nfs/dbraw/zinc/06/37/04/570063704.db2.gz UZNXTNCLMJOELG-SFHLNBCPSA-N 0 0 472.611 2.296 50 0 JEAARN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)C[C@H]1C ZINC000245329647 570066301 /nfs/dbraw/zinc/06/63/01/570066301.db2.gz URAKMZMFBBIDMU-DYESRHJHSA-N 0 0 457.575 2.326 50 0 JEAARN C[C@@H]1CCC[C@@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)[C@H]1C ZINC000245343545 570067337 /nfs/dbraw/zinc/06/73/37/570067337.db2.gz RHTLEDBBCUBDDR-GQIGUUNPSA-N 0 0 461.584 2.114 50 0 JEAARN 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JEAARN COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2)cc2c(Nc3ccc(OC)cc3)ncnc21 ZINC000390834951 570185482 /nfs/dbraw/zinc/18/54/82/570185482.db2.gz VQXNUYYOZMRZEH-UHFFFAOYSA-N 0 0 459.462 2.391 50 0 JEAARN CC[C@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000408521595 570185717 /nfs/dbraw/zinc/18/57/17/570185717.db2.gz ZXTOCFDELURKHU-OAQYLSRUSA-N 0 0 457.596 2.357 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000631713 193864458 /nfs/dbraw/zinc/86/44/58/193864458.db2.gz FKSSSKXNNNGWPQ-FNGUVFISSA-N 0 0 450.516 2.425 50 0 JEAARN COc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2cccc3c2OCCO3)cc1 ZINC000000717730 193904530 /nfs/dbraw/zinc/90/45/30/193904530.db2.gz NZQDSIFUFRNVJQ-UHFFFAOYSA-N 0 0 459.462 2.122 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1 ZINC000000783918 193912725 /nfs/dbraw/zinc/91/27/25/193912725.db2.gz JUQFCEKRFLQOTI-UHFFFAOYSA-N 0 0 473.595 2.453 50 0 JEAARN CN(c1cccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1)S(C)(=O)=O ZINC000000982686 193996757 /nfs/dbraw/zinc/99/67/57/193996757.db2.gz OHXOHDBHJXPCNP-UHFFFAOYSA-N 0 0 490.401 2.250 50 0 JEAARN Cn1c(NCc2ccccn2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C ZINC000001035587 194007121 /nfs/dbraw/zinc/00/71/21/194007121.db2.gz MITGWWXEYUPBSI-UHFFFAOYSA-N 0 0 455.316 2.252 50 0 JEAARN Cn1c2nc(SCC(=O)NCc3cccs3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000001075827 194018009 /nfs/dbraw/zinc/01/80/09/194018009.db2.gz GWPOXWBXOTZLLX-UHFFFAOYSA-N 0 0 473.555 2.091 50 0 JEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000001119359 194032708 /nfs/dbraw/zinc/03/27/08/194032708.db2.gz HWSKCTHINYXQRE-QGZVFWFLSA-N 0 0 476.507 2.117 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000001141738 194045077 /nfs/dbraw/zinc/04/50/77/194045077.db2.gz QYLBAAJEUKXNRW-SQWSFHKJSA-N 0 0 466.515 2.486 50 0 JEAARN Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1Cl ZINC000001144143 194046381 /nfs/dbraw/zinc/04/63/81/194046381.db2.gz XKEXQVVQATXJGC-UHFFFAOYSA-N 0 0 459.977 2.449 50 0 JEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccs1 ZINC000001159913 194054258 /nfs/dbraw/zinc/05/42/58/194054258.db2.gz FPVLFTCKTHNUIC-XGHXRCDJSA-N 0 0 454.529 2.395 50 0 JEAARN O=c1/c(=C/c2ccc(I)o2)sc2n1CN(c1cccc(F)c1)CN=2 ZINC000001181395 194063358 /nfs/dbraw/zinc/06/33/58/194063358.db2.gz RMBTXYQMSODKMN-QPEQYQDCSA-N 0 0 455.252 2.130 50 0 JEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000001209216 194070982 /nfs/dbraw/zinc/07/09/82/194070982.db2.gz LJYWCCGTUWWGES-QUYTYNJFSA-N 0 0 497.573 2.475 50 0 JEAARN COc1ccccc1N1CCN(C(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1 ZINC000001330609 194089246 /nfs/dbraw/zinc/08/92/46/194089246.db2.gz YTAZBDCCEHICGL-UHFFFAOYSA-N 0 0 462.485 2.079 50 0 JEAARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(C)cc3)sc2=C(C(=O)OC)[C@H]1c1ccc(C)cc1 ZINC000001772184 194137212 /nfs/dbraw/zinc/13/72/12/194137212.db2.gz ANCABTOIKGDYCG-STIKNRRDSA-N 0 0 490.581 2.167 50 0 JEAARN C[C@H](Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001737551 194132516 /nfs/dbraw/zinc/13/25/16/194132516.db2.gz SMROCEATAOXDCX-IFXJQAMLSA-N 0 0 466.494 2.060 50 0 biogenic JEAARN O=C(CCC1CCCCC1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1 ZINC000001873880 194151594 /nfs/dbraw/zinc/15/15/94/194151594.db2.gz JPSKBQFTRXMEMV-HXUWFJFHSA-N 0 0 468.432 2.364 50 0 JEAARN O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccccc1Cl ZINC000001875554 194151617 /nfs/dbraw/zinc/15/16/17/194151617.db2.gz BMEUOUBFMLMMMY-LJQANCHMSA-N 0 0 464.787 2.319 50 0 JEAARN C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@H](C)O1 ZINC000002409177 194160898 /nfs/dbraw/zinc/16/08/98/194160898.db2.gz ZCAUKBQAGLPWTO-RYUDHWBXSA-N 0 0 452.342 2.402 50 0 JEAARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cc(OC)ccc1OC ZINC000002444074 194161216 /nfs/dbraw/zinc/16/12/16/194161216.db2.gz IROLJLGEGYUBOW-FQEVSTJZSA-N 0 0 463.490 2.485 50 0 JEAARN COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NC[C@H]3CCCO3)c(C)c2c1=O ZINC000002922823 194170211 /nfs/dbraw/zinc/17/02/11/194170211.db2.gz BLRPDXFBKNSVBA-CQSZACIVSA-N 0 0 456.524 2.323 50 0 JEAARN COc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC ZINC000002928732 194172592 /nfs/dbraw/zinc/17/25/92/194172592.db2.gz OVVNMPMEZRMDOA-HNNXBMFYSA-N 0 0 495.579 2.187 50 0 JEAARN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1cccc(C(C)=O)c1 ZINC000002928712 194172620 /nfs/dbraw/zinc/17/26/20/194172620.db2.gz NUVSOOZXEMSSFC-QGZVFWFLSA-N 0 0 477.564 2.373 50 0 JEAARN COc1ccc(C)cc1NC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000002928984 194172950 /nfs/dbraw/zinc/17/29/50/194172950.db2.gz SCYHTZWZOCYEAB-HNNXBMFYSA-N 0 0 479.580 2.487 50 0 JEAARN O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000002940589 194174926 /nfs/dbraw/zinc/17/49/26/194174926.db2.gz CDDFHZZWVWFUQV-UHFFFAOYSA-N 0 0 493.379 2.053 50 0 JEAARN COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000002943618 194175606 /nfs/dbraw/zinc/17/56/06/194175606.db2.gz AMUBPDCGQPJIHQ-UHFFFAOYSA-N 0 0 460.394 2.127 50 0 JEAARN COc1ccc(CCNC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)c(OC)c1OC ZINC000002947753 194176419 /nfs/dbraw/zinc/17/64/19/194176419.db2.gz RKAHUUFAXWTQTM-UHFFFAOYSA-N 0 0 450.495 2.342 50 0 JEAARN CCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000003007752 194202522 /nfs/dbraw/zinc/20/25/22/194202522.db2.gz OEEWXYQREKWHFT-UHFFFAOYSA-N 0 0 463.490 2.498 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc1 ZINC000003009056 194203229 /nfs/dbraw/zinc/20/32/29/194203229.db2.gz UIGUOQIPWJTFFA-UHFFFAOYSA-N 0 0 494.982 2.457 50 0 JEAARN C[C@@H](C(=O)NCCS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 ZINC000003104406 194226098 /nfs/dbraw/zinc/22/60/98/194226098.db2.gz ZQNMIIYXPCSVLO-ZDUSSCGKSA-N 0 0 460.371 2.201 50 0 JEAARN CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c1 ZINC000003245884 194250029 /nfs/dbraw/zinc/25/00/29/194250029.db2.gz OELKTUVTPPJPEU-UHFFFAOYSA-N 0 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C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@@H](C)C(=O)NC1CCCC1 ZINC000020883315 195236491 /nfs/dbraw/zinc/23/64/91/195236491.db2.gz OQNGQALXXNDNHL-XMZIXOGTSA-N 0 0 467.371 2.012 50 0 JEAARN O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000020938217 195254036 /nfs/dbraw/zinc/25/40/36/195254036.db2.gz FCXQFONCNCXEPL-IBGZPJMESA-N 0 0 467.607 2.378 50 0 JEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccccc3Cl)c2)CC1 ZINC000020978191 195258523 /nfs/dbraw/zinc/25/85/23/195258523.db2.gz PHLQTKMPFQOXGT-UHFFFAOYSA-N 0 0 466.943 2.429 50 0 JEAARN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCc2ccccc21 ZINC000020923332 195248650 /nfs/dbraw/zinc/24/86/50/195248650.db2.gz SETQBGAEKMAWME-UHFFFAOYSA-N 0 0 457.577 2.499 50 0 JEAARN CCc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020923247 195248676 /nfs/dbraw/zinc/24/86/76/195248676.db2.gz BJCHEMDBWUYYPM-UHFFFAOYSA-N 0 0 475.592 2.347 50 0 JEAARN Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCN(C3CCCCC3)CC1)OCC(=O)N2 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/nfs/dbraw/zinc/91/10/36/523911036.db2.gz LMNHJPNBGDNVKG-FQEVSTJZSA-N 0 0 459.568 2.170 50 0 JEAARN COCCNC(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2cccs2)CC1 ZINC000036210996 523917407 /nfs/dbraw/zinc/91/74/07/523917407.db2.gz YUVHRKVRTDRGSV-HXUWFJFHSA-N 0 0 459.568 2.170 50 0 JEAARN COCCNC(=O)c1c2c(sc1NC(=O)CSc1nnnn1CC(C)C)CCCC2 ZINC000024754998 523922459 /nfs/dbraw/zinc/92/24/59/523922459.db2.gz RSOOBUGEPHDBPY-UHFFFAOYSA-N 0 0 452.606 2.376 50 0 JEAARN CCc1ccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000033301071 523932870 /nfs/dbraw/zinc/93/28/70/523932870.db2.gz NIXRIWAGZNCJMF-UHFFFAOYSA-N 0 0 472.611 2.198 50 0 JEAARN CCc1ccc(CNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc3c(c2)nnn3CCOC)cc1 ZINC000033263035 523938403 /nfs/dbraw/zinc/93/84/03/523938403.db2.gz ZPUMHNUODAMBKU-HSZRJFAPSA-N 0 0 485.610 2.500 50 0 JEAARN COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC ZINC000002863454 523946146 /nfs/dbraw/zinc/94/61/46/523946146.db2.gz CEPYVSZVLDSRRK-FQEVSTJZSA-N 0 0 451.401 2.487 50 0 biogenic JEAARN COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC ZINC000064957607 523955417 /nfs/dbraw/zinc/95/54/17/523955417.db2.gz MQVSNVKPYJALBZ-UHFFFAOYSA-N 0 0 464.588 2.241 50 0 JEAARN COc1ccc(CCNC(=O)C2CCN(c3nn4c(nc(C)cc4=O)s3)CC2)cc1OC ZINC000004437037 523955709 /nfs/dbraw/zinc/95/57/09/523955709.db2.gz WXNWDFRPQUQBHT-UHFFFAOYSA-N 0 0 457.556 2.052 50 0 JEAARN COc1ccc(CCNC(=O)C[C@H](C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OC ZINC000009151724 523959963 /nfs/dbraw/zinc/95/99/63/523959963.db2.gz JXRIMLJQGYJZNF-HNNXBMFYSA-N 0 0 476.551 2.254 50 0 JEAARN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cccs1 ZINC000016730375 523968909 /nfs/dbraw/zinc/96/89/09/523968909.db2.gz VEHCGOQDCDEEEI-ZPBCLNFZSA-N 0 0 470.572 2.495 50 0 JEAARN COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)COC(=O)Cc1c(F)cccc1Cl ZINC000009962741 523971389 /nfs/dbraw/zinc/97/13/89/523971389.db2.gz LSKSEXCHAGQHQI-UHFFFAOYSA-N 0 0 486.905 2.476 50 0 JEAARN COCCOC(=O)c1c(C)[nH]c(C(=O)N[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1C ZINC000048312177 523971486 /nfs/dbraw/zinc/97/14/86/523971486.db2.gz QDHQMJICOMXLQX-CQSZACIVSA-N 0 0 451.545 2.176 50 0 JEAARN COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)CCN2CCCCC2=O)C3)cc1 ZINC000014741851 523986944 /nfs/dbraw/zinc/98/69/44/523986944.db2.gz BUFSNGKNDPNXRN-UHFFFAOYSA-N 0 0 493.608 2.314 50 0 JEAARN CN(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccc(F)cc1)CN2c1ccccc1 ZINC000016612990 524003108 /nfs/dbraw/zinc/00/31/08/524003108.db2.gz BDDIRLPAOLVTBR-UHFFFAOYSA-N 0 0 467.545 2.264 50 0 JEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)CS2 ZINC000035402855 524026445 /nfs/dbraw/zinc/02/64/45/524026445.db2.gz XSIHCFVIITXAOM-UHFFFAOYSA-N 0 0 456.543 2.315 50 0 JEAARN COc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1OC ZINC000022787206 524032066 /nfs/dbraw/zinc/03/20/66/524032066.db2.gz UTVYXTHMCMFLQP-UHFFFAOYSA-N 0 0 452.555 2.352 50 0 JEAARN COc1ccc(CN2CCc3c(C(=O)NCc4ccco4)c(OC)cc(=O)n3CC2)cc1OC ZINC000014881762 524038352 /nfs/dbraw/zinc/03/83/52/524038352.db2.gz MXXVJBHIDXSKSO-UHFFFAOYSA-N 0 0 467.522 2.455 50 0 JEAARN CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCC(C)CC3)c2=O)CC1 ZINC000008605720 524047155 /nfs/dbraw/zinc/04/71/55/524047155.db2.gz IQVRPWZYJULRQN-UHFFFAOYSA-N 0 0 460.600 2.036 50 0 JEAARN CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3)c2=O)CC1 ZINC000008605751 524047206 /nfs/dbraw/zinc/04/72/06/524047206.db2.gz HAXCSEJJHKERGL-UHFFFAOYSA-N 0 0 454.552 2.416 50 0 JEAARN CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(C)cc3)c2=O)CC1 ZINC000008605729 524047298 /nfs/dbraw/zinc/04/72/98/524047298.db2.gz HCFVFUPNGNRUOF-UHFFFAOYSA-N 0 0 482.606 2.402 50 0 JEAARN COc1ccc(CNC(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@H]3C2=O)c(OC)c1 ZINC000064966697 524051100 /nfs/dbraw/zinc/05/11/00/524051100.db2.gz JUNPBUABFFYBMR-NRFANRHFSA-N 0 0 480.565 2.428 50 0 JEAARN COc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(Br)cc3)ccc2=O)cc1 ZINC000064943295 524055720 /nfs/dbraw/zinc/05/57/20/524055720.db2.gz IMSNZHAKAHXBOZ-UHFFFAOYSA-N 0 0 492.351 2.164 50 0 JEAARN COc1ccc(CNC(=O)Cn2c3ccccc3nc(CCC(=O)NCC(C)C)c2=O)cc1 ZINC000065101683 524055794 /nfs/dbraw/zinc/05/57/94/524055794.db2.gz FTYHMUSVGYHITB-UHFFFAOYSA-N 0 0 450.539 2.426 50 0 JEAARN COc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC ZINC000014928770 524062232 /nfs/dbraw/zinc/06/22/32/524062232.db2.gz AMEJKXGJSKFTIH-CQSZACIVSA-N 0 0 488.031 2.430 50 0 JEAARN CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281500 524066384 /nfs/dbraw/zinc/06/63/84/524066384.db2.gz APADAUOZFSEUFG-UHFFFAOYSA-N 0 0 498.605 2.384 50 0 JEAARN CCc1cccc(CC)c1Nc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1 ZINC000016681007 524069739 /nfs/dbraw/zinc/06/97/39/524069739.db2.gz RPIFUUIQJZXMFI-UHFFFAOYSA-N 0 0 460.585 2.361 50 0 JEAARN C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)C1 ZINC000012289100 524107276 /nfs/dbraw/zinc/10/72/76/524107276.db2.gz REFSOMWUBGGBPW-DZGCQCFKSA-N 0 0 496.395 2.417 50 0 JEAARN Cc1cccc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 ZINC000008598767 524119911 /nfs/dbraw/zinc/11/99/11/524119911.db2.gz ONDBXSAGQLMWGU-UHFFFAOYSA-N 0 0 451.508 2.004 50 0 JEAARN COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(CNC(=O)NC(C)C)cc3)C2=O)c1 ZINC000023845499 524137781 /nfs/dbraw/zinc/13/77/81/524137781.db2.gz ITOIABMDHSXFKR-HSZRJFAPSA-N 0 0 453.499 2.015 50 0 JEAARN COc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(Br)c4)sc3nc2=O)cc1 ZINC000027021485 524166632 /nfs/dbraw/zinc/16/66/32/524166632.db2.gz DLOHLHQMMMTQAD-GZTJUZNOSA-N 0 0 456.321 2.421 50 0 JEAARN COc1cccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(CCO)CC2)c1 ZINC000022698055 524169160 /nfs/dbraw/zinc/16/91/60/524169160.db2.gz QFHPKGVQLYEZNA-RUZDIDTESA-N 0 0 464.566 2.014 50 0 JEAARN C[C@@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000067337501 524213168 /nfs/dbraw/zinc/21/31/68/524213168.db2.gz HTZQXIOMEAJYPP-MRXNPFEDSA-N 0 0 466.007 2.457 50 0 JEAARN COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccccn3)CC2)nc1N ZINC000067336280 524251422 /nfs/dbraw/zinc/25/14/22/524251422.db2.gz INAOGSCKYBBZPI-UHFFFAOYSA-N 0 0 460.947 2.275 50 0 JEAARN COc1ccccc1-c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)o1 ZINC000008705454 524289664 /nfs/dbraw/zinc/28/96/64/524289664.db2.gz UMJVUYYMULWRJM-NRFANRHFSA-N 0 0 453.480 2.336 50 0 JEAARN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281420 524303183 /nfs/dbraw/zinc/30/31/83/524303183.db2.gz ZEKUHBSWDAZXIV-UHFFFAOYSA-N 0 0 484.578 2.130 50 0 JEAARN Cc1cccc(C)c1OCC(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000021604666 524308470 /nfs/dbraw/zinc/30/84/70/524308470.db2.gz FFZTZOCHOJDZHG-IBGZPJMESA-N 0 0 460.552 2.147 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])c(C)c1 ZINC000004534297 524320424 /nfs/dbraw/zinc/32/04/24/524320424.db2.gz QXWQVNSGMVITAR-OAHLLOKOSA-N 0 0 456.565 2.173 50 0 JEAARN Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(C)c1 ZINC000012445123 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O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000008744887 554647991 /nfs/dbraw/zinc/64/79/91/554647991.db2.gz YVVYFUGHSKRGBM-UHFFFAOYSA-N 0 0 488.610 2.252 50 0 JEAARN CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3nc(N)nc(N(C)C)n3)cc2)cc1 ZINC000008746729 554649748 /nfs/dbraw/zinc/64/97/48/554649748.db2.gz IWGAIXOKKKHYIU-UHFFFAOYSA-N 0 0 472.527 2.076 50 0 JEAARN CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000008750445 554652772 /nfs/dbraw/zinc/65/27/72/554652772.db2.gz ASRHVSUEWVABKI-CQSZACIVSA-N 0 0 466.585 2.275 50 0 JEAARN CC(C)CN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000008753230 554655080 /nfs/dbraw/zinc/65/50/80/554655080.db2.gz VYGONRQOKHOJLP-MRXNPFEDSA-N 0 0 475.596 2.285 50 0 JEAARN COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2C)cc1 ZINC000008754087 554655893 /nfs/dbraw/zinc/65/58/93/554655893.db2.gz XQVWTNQZDFSRKB-UHFFFAOYSA-N 0 0 469.585 2.015 50 0 JEAARN COc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccccc1 ZINC000008754051 554655983 /nfs/dbraw/zinc/65/59/83/554655983.db2.gz IMWLOGUHALMIIC-UHFFFAOYSA-N 0 0 495.623 2.201 50 0 JEAARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008769404 554669819 /nfs/dbraw/zinc/66/98/19/554669819.db2.gz KCBQIKCDXRJHOS-LCWAXJCOSA-N 0 0 493.292 2.455 50 0 biogenic JEAARN CC[C@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(C)on1 ZINC000008771749 554671465 /nfs/dbraw/zinc/67/14/65/554671465.db2.gz MXBRBCBOPQBMQT-HNNXBMFYSA-N 0 0 451.501 2.350 50 0 JEAARN CCCCn1c(CN2CCN(c3ccccn3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000008778735 554675414 /nfs/dbraw/zinc/67/54/14/554675414.db2.gz PTSSRUSJYDKCNJ-UHFFFAOYSA-N 0 0 473.581 2.452 50 0 JEAARN CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790072 554683096 /nfs/dbraw/zinc/68/30/96/554683096.db2.gz DLHWMJLGALCQLF-KKSJDHSTSA-N 0 0 461.518 2.077 50 0 biogenic JEAARN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790210 554683306 /nfs/dbraw/zinc/68/33/06/554683306.db2.gz PFCVEHICCXMSED-XVIHEJCXSA-N 0 0 481.936 2.476 50 0 biogenic JEAARN Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790878 554683983 /nfs/dbraw/zinc/68/39/83/554683983.db2.gz DQMBDTVVPLOFOQ-DOWOIAEBSA-N 0 0 461.518 2.131 50 0 biogenic JEAARN O=C([O-])CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000008790783 554683989 /nfs/dbraw/zinc/68/39/89/554683989.db2.gz XBLIIVRKXYZZPP-DOGKRZLPSA-N 0 0 467.909 2.168 50 0 biogenic JEAARN CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)ccc1Cl ZINC000008801790 554687248 /nfs/dbraw/zinc/68/72/48/554687248.db2.gz MZEQXVHBSVQKGA-JOCHJYFZSA-N 0 0 490.969 2.312 50 0 JEAARN CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 ZINC000008816497 554698480 /nfs/dbraw/zinc/69/84/80/554698480.db2.gz JNFAYVYPJITJKN-KRWDZBQOSA-N 0 0 475.567 2.392 50 0 JEAARN CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000008824345 554711213 /nfs/dbraw/zinc/71/12/13/554711213.db2.gz VHSYTAWIBUJEOL-INIZCTEOSA-N 0 0 466.512 2.023 50 0 JEAARN O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000008824497 554711480 /nfs/dbraw/zinc/71/14/80/554711480.db2.gz SHZBTAHDHUFYOX-CQSZACIVSA-N 0 0 457.955 2.103 50 0 JEAARN Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2Br)cc1F ZINC000008824718 554711897 /nfs/dbraw/zinc/71/18/97/554711897.db2.gz FTGICWGQUQPJPG-UHFFFAOYSA-N 0 0 459.293 2.357 50 0 JEAARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 ZINC000008824873 554712327 /nfs/dbraw/zinc/71/23/27/554712327.db2.gz MPRRYXIPVXHBRH-UHFFFAOYSA-N 0 0 496.339 2.273 50 0 JEAARN COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000008828717 554719265 /nfs/dbraw/zinc/71/92/65/554719265.db2.gz PGQBMNJVWQTVFR-UHFFFAOYSA-N 0 0 462.568 2.472 50 0 biogenic JEAARN O=C(CN1CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1)Nc1ccccc1C(F)(F)F ZINC000008849408 554746887 /nfs/dbraw/zinc/74/68/87/554746887.db2.gz WKSWKNOZFPYDGZ-UHFFFAOYSA-N 0 0 477.487 2.334 50 0 JEAARN Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c3=O)cc1 ZINC000008849697 554747096 /nfs/dbraw/zinc/74/70/96/554747096.db2.gz FQRYYBVZRSRAOM-UHFFFAOYSA-N 0 0 461.400 2.402 50 0 JEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1=O ZINC000008861223 554758148 /nfs/dbraw/zinc/75/81/48/554758148.db2.gz UFLAMFCNRSFXRN-JOCHJYFZSA-N 0 0 490.969 2.369 50 0 JEAARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000008861472 554758688 /nfs/dbraw/zinc/75/86/88/554758688.db2.gz WVBNAODRKHVULM-CVDCTZTESA-N 0 0 473.526 2.203 50 0 JEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008868519 554762132 /nfs/dbraw/zinc/76/21/32/554762132.db2.gz FUZYGWFZUDOWBY-LBPRGKRZSA-N 0 0 478.017 2.205 50 0 JEAARN CCS(=O)(=O)N(C(=O)c1ccncc1)c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC ZINC000008870560 554765566 /nfs/dbraw/zinc/76/55/66/554765566.db2.gz RHSIBUDBRAJZSV-UHFFFAOYSA-N 0 0 493.563 2.326 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1 ZINC000008881093 554776265 /nfs/dbraw/zinc/77/62/65/554776265.db2.gz SYNNQRXSNLYDKM-CQSZACIVSA-N 0 0 481.958 2.387 50 0 JEAARN Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1C1CC1 ZINC000008894063 554783100 /nfs/dbraw/zinc/78/31/00/554783100.db2.gz VFBLWBBWIVAIKO-AWEZNQCLSA-N 0 0 465.601 2.370 50 0 JEAARN O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000008900038 554791633 /nfs/dbraw/zinc/79/16/33/554791633.db2.gz PRACVRJYJPGLMU-HSZRJFAPSA-N 0 0 499.589 2.128 50 0 JEAARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2 ZINC000008910269 554800357 /nfs/dbraw/zinc/80/03/57/554800357.db2.gz AUQPZUURPRPKDY-UHFFFAOYSA-N 0 0 470.894 2.189 50 0 JEAARN CCOC(=O)c1sc(NC(=O)CSC2=NC(=O)[C@H](Cc3ccccc3)C(=O)N2)nc1C ZINC000008915933 554810024 /nfs/dbraw/zinc/81/00/24/554810024.db2.gz YXXNIPVJIUJLJW-UHFFFAOYSA-N 0 0 460.537 2.171 50 0 JEAARN CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008916672 554811174 /nfs/dbraw/zinc/81/11/74/554811174.db2.gz ZMYCUXBUYMWCOM-AWEZNQCLSA-N 0 0 492.406 2.407 50 0 JEAARN CCCN1c2ccccc2[C@@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1 ZINC000008917222 554812109 /nfs/dbraw/zinc/81/21/09/554812109.db2.gz XHMTUXUAVQGRIQ-MQNRADLISA-N 0 0 478.526 2.436 50 0 JEAARN CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008918776 554815779 /nfs/dbraw/zinc/81/57/79/554815779.db2.gz TYDCALDFPOSPQJ-UHFFFAOYSA-N 0 0 479.530 2.330 50 0 JEAARN O=C(Nc1ccc(-n2cnnn2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F ZINC000008936150 554830266 /nfs/dbraw/zinc/83/02/66/554830266.db2.gz VETNZXZBHWUWBW-HXUWFJFHSA-N 0 0 466.498 2.330 50 0 JEAARN CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000008937837 554830747 /nfs/dbraw/zinc/83/07/47/554830747.db2.gz OUHXFWAPZXJJRO-XMMPIXPASA-N 0 0 470.501 2.341 50 0 JEAARN Cc1ccc(OCCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000008944248 554833034 /nfs/dbraw/zinc/83/30/34/554833034.db2.gz ZXOIVQHOCRAGJB-UHFFFAOYSA-N 0 0 494.013 2.457 50 0 JEAARN CCOC(=O)c1sc(=S)n(Nc2cc(C)nc(N[C@H](O)C(Cl)(Cl)Cl)n2)c1N ZINC000008965087 554839183 /nfs/dbraw/zinc/83/91/83/554839183.db2.gz QOOGCBNODCJGQS-GMSGAONNSA-N 0 0 473.795 2.455 50 0 JEAARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000008985290 554848841 /nfs/dbraw/zinc/84/88/41/554848841.db2.gz RCPMXEUMDGNBTL-OAHLLOKOSA-N 0 0 489.525 2.143 50 0 JEAARN CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O ZINC000008992453 554853271 /nfs/dbraw/zinc/85/32/71/554853271.db2.gz KWKGESBKPNVZCJ-INIZCTEOSA-N 0 0 450.499 2.324 50 0 JEAARN CCc1cc2c(nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(Cc3ccco3)c2=O)s1 ZINC000009003956 554859938 /nfs/dbraw/zinc/85/99/38/554859938.db2.gz BHJWWUXRFXEFCA-ZDUSSCGKSA-N 0 0 481.621 2.399 50 0 JEAARN O=S(=O)(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009005310 554860152 /nfs/dbraw/zinc/86/01/52/554860152.db2.gz DYTRJRZEXDEGIW-OAQYLSRUSA-N 0 0 460.533 2.346 50 0 JEAARN COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009034026 554868339 /nfs/dbraw/zinc/86/83/39/554868339.db2.gz CDQBUKSGKHNFNH-RCDICMHDSA-N 0 0 454.435 2.274 50 0 biogenic JEAARN COc1ccc(-c2coc3cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1OC ZINC000009048782 554871170 /nfs/dbraw/zinc/87/11/70/554871170.db2.gz SBNIWFXGSNIZBI-OAHLLOKOSA-N 0 0 473.503 2.159 50 0 biogenic JEAARN CC(=O)NC1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(C[C@@H]1COc3ccccc3O1)C2=O ZINC000009054075 554873583 /nfs/dbraw/zinc/87/35/83/554873583.db2.gz PIWSHQUHLPJJDD-QRQCRPRQSA-N 0 0 452.492 2.028 50 0 JEAARN 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CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn32)cc1 ZINC000009745598 555476986 /nfs/dbraw/zinc/47/69/86/555476986.db2.gz HQTTWAYOHXRYQM-UHFFFAOYSA-N 0 0 482.610 2.481 50 0 JEAARN C[C@@H](CCc1ccco1)NC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn21 ZINC000009746456 555478429 /nfs/dbraw/zinc/47/84/29/555478429.db2.gz MEXHLCWAVNIOGO-KRWDZBQOSA-N 0 0 453.547 2.212 50 0 JEAARN COc1ccc(CCNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)cc1 ZINC000009746941 555478790 /nfs/dbraw/zinc/47/87/90/555478790.db2.gz ZKYXCZUWFOOXPP-SFHVURJKSA-N 0 0 479.624 2.165 50 0 JEAARN Cc1cc(C)nc(SCC(=O)OCC(=O)COC(=O)CSc2nc(C)cc(C)n2)n1 ZINC000009761221 555485514 /nfs/dbraw/zinc/48/55/14/555485514.db2.gz RKUIUSNDHYNURZ-UHFFFAOYSA-N 0 0 450.542 2.040 50 0 JEAARN CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000009761861 555486711 /nfs/dbraw/zinc/48/67/11/555486711.db2.gz XMWBWPSOCYUMFF-UHFFFAOYSA-N 0 0 485.880 2.487 50 0 JEAARN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)cc1 ZINC000009761921 555487047 /nfs/dbraw/zinc/48/70/47/555487047.db2.gz BMMYMBRMLUAJKE-UHFFFAOYSA-N 0 0 451.479 2.156 50 0 JEAARN Cc1cccc(C(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)c1 ZINC000009764116 555489705 /nfs/dbraw/zinc/48/97/05/555489705.db2.gz HHVSZAREBUYVSR-HSZRJFAPSA-N 0 0 495.557 2.102 50 0 JEAARN Cc1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000009764157 555489708 /nfs/dbraw/zinc/48/97/08/555489708.db2.gz IZSJSMYQRQIAJD-HSZRJFAPSA-N 0 0 495.557 2.102 50 0 JEAARN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000013544811 555489793 /nfs/dbraw/zinc/48/97/93/555489793.db2.gz SBIAAFOQMLHIJZ-IAGOWNOFSA-N 0 0 466.531 2.218 50 0 biogenic JEAARN O=C(N[C@@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000009764199 555489841 /nfs/dbraw/zinc/48/98/41/555489841.db2.gz MAXPMDMMBFUPNI-JOCHJYFZSA-N 0 0 497.598 2.263 50 0 JEAARN CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000009764178 555489860 /nfs/dbraw/zinc/48/98/60/555489860.db2.gz UDEHLDGMCABDTR-JOCHJYFZSA-N 0 0 491.997 2.341 50 0 JEAARN Nc1c(N(Cc2ccco2)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000009765135 555490549 /nfs/dbraw/zinc/49/05/49/555490549.db2.gz NAWBIKAPJDBDQF-UHFFFAOYSA-N 0 0 474.473 2.378 50 0 JEAARN O=C(NC1CC1)c1cccc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1 ZINC000009765720 555491033 /nfs/dbraw/zinc/49/10/33/555491033.db2.gz KOAOFFHGNOGNLG-UHFFFAOYSA-N 0 0 452.536 2.378 50 0 JEAARN CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000009777126 555495893 /nfs/dbraw/zinc/49/58/93/555495893.db2.gz HCNWXIDZOQGJMM-QGZVFWFLSA-N 0 0 455.563 2.070 50 0 JEAARN Cc1nc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)cs1 ZINC000009781264 555501446 /nfs/dbraw/zinc/50/14/46/555501446.db2.gz CPERUYCDOHJPAB-UHFFFAOYSA-N 0 0 493.636 2.192 50 0 JEAARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C1 ZINC000009781614 555501864 /nfs/dbraw/zinc/50/18/64/555501864.db2.gz QYYSIVXJLRSUIB-HUUCEWRRSA-N 0 0 451.570 2.253 50 0 JEAARN CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000013567066 555504000 /nfs/dbraw/zinc/50/40/00/555504000.db2.gz IKGLSJKGJYVMGK-UHFFFAOYSA-N 0 0 489.594 2.135 50 0 JEAARN COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2C[C@H]2CCCO2)cc1 ZINC000009783195 555504319 /nfs/dbraw/zinc/50/43/19/555504319.db2.gz JYOODIPQSQVUBG-HXUWFJFHSA-N 0 0 495.609 2.364 50 0 JEAARN O=C(NCCN1CCN(C(=O)c2ccccc2Br)CC1)C(=O)Nc1ccc(F)cc1 ZINC000019831404 555505375 /nfs/dbraw/zinc/50/53/75/555505375.db2.gz KBKRSPNCHKNTTJ-UHFFFAOYSA-N 0 0 477.334 2.101 50 0 JEAARN O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCCc1c[nH]c2ccccc12 ZINC000009789108 555507005 /nfs/dbraw/zinc/50/70/05/555507005.db2.gz FDEROISJPVSKGH-UHFFFAOYSA-N 0 0 458.559 2.362 50 0 JEAARN O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009789740 555508854 /nfs/dbraw/zinc/50/88/54/555508854.db2.gz JDWIVAFABJTMRT-UHFFFAOYSA-N 0 0 468.535 2.180 50 0 JEAARN Nc1c(N(Cc2ccco2)C(=O)Cn2ccc(C(F)(F)F)n2)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000009793305 555511581 /nfs/dbraw/zinc/51/15/81/555511581.db2.gz PEQNEFFLFSATIA-UHFFFAOYSA-N 0 0 488.426 2.209 50 0 JEAARN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000009793616 555511962 /nfs/dbraw/zinc/51/19/62/555511962.db2.gz JMOJBGGDXNJCNK-DBTPVHCXSA-N 0 0 459.524 2.414 50 0 JEAARN CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000013574680 555513163 /nfs/dbraw/zinc/51/31/63/555513163.db2.gz HSIMSMHICOTAJA-FQEVSTJZSA-N 0 0 460.508 2.349 50 0 JEAARN COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009797443 555514295 /nfs/dbraw/zinc/51/42/95/555514295.db2.gz FCVWJYNRMNQMDD-UHFFFAOYSA-N 0 0 498.561 2.189 50 0 JEAARN C[C@@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009819672 555522980 /nfs/dbraw/zinc/52/29/80/555522980.db2.gz LVNGBSXSTYQWPD-GFCCVEGCSA-N 0 0 469.614 2.253 50 0 JEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C ZINC000009819060 555522998 /nfs/dbraw/zinc/52/29/98/555522998.db2.gz JRPIVELGWAGLIY-UHFFFAOYSA-N 0 0 475.596 2.396 50 0 JEAARN COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009820189 555523216 /nfs/dbraw/zinc/52/32/16/555523216.db2.gz LYDOLBBLPBXNQM-UHFFFAOYSA-N 0 0 489.594 2.052 50 0 JEAARN CC(C)OCCCNC(=O)Cn1c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2oc1=O ZINC000009830852 555531646 /nfs/dbraw/zinc/53/16/46/555531646.db2.gz JODUNCKNXXLEEC-IAGOWNOFSA-N 0 0 467.588 2.192 50 0 JEAARN COc1ccc(NC(=O)Cn2c3ncccc3c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)cc1 ZINC000009830983 555532160 /nfs/dbraw/zinc/53/21/60/555532160.db2.gz ZDYLPRQHIKRWST-UHFFFAOYSA-N 0 0 490.516 2.465 50 0 JEAARN COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 ZINC000009831183 555532767 /nfs/dbraw/zinc/53/27/67/555532767.db2.gz NFUBVTCGOSUFSF-UHFFFAOYSA-N 0 0 457.552 2.297 50 0 JEAARN CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1 ZINC000009834250 555537562 /nfs/dbraw/zinc/53/75/62/555537562.db2.gz SEIIXESJEPCWPA-UHFFFAOYSA-N 0 0 469.567 2.046 50 0 JEAARN Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)c(C)c1 ZINC000009834292 555537875 /nfs/dbraw/zinc/53/78/75/555537875.db2.gz OZAWHXXONMJJMP-LJQANCHMSA-N 0 0 459.568 2.438 50 0 JEAARN CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN2CCCC2=O)c(=O)c2cc3c(cc21)OCO3 ZINC000013623571 555537955 /nfs/dbraw/zinc/53/79/55/555537955.db2.gz FFFZIXMGJSHOBT-IBGZPJMESA-N 0 0 498.580 2.023 50 0 JEAARN COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000013624500 555538523 /nfs/dbraw/zinc/53/85/23/555538523.db2.gz BZSOWMWHIBQMHV-HNNXBMFYSA-N 0 0 463.531 2.378 50 0 JEAARN O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1 ZINC000019914038 555539602 /nfs/dbraw/zinc/53/96/02/555539602.db2.gz CNSBMEOPWZRBPT-HXUWFJFHSA-N 0 0 456.543 2.489 50 0 JEAARN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1 ZINC000013626224 555539629 /nfs/dbraw/zinc/53/96/29/555539629.db2.gz RNMUCGODUXFNBZ-SPEDKVCISA-N 0 0 490.601 2.469 50 0 JEAARN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1 ZINC000013626220 555539649 /nfs/dbraw/zinc/53/96/49/555539649.db2.gz RNMUCGODUXFNBZ-SVMVAKDDSA-N 0 0 490.601 2.469 50 0 JEAARN C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009837972 555542615 /nfs/dbraw/zinc/54/26/15/555542615.db2.gz XKEMWUHSBBJMOL-MRXNPFEDSA-N 0 0 494.591 2.449 50 0 JEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 ZINC000009845973 555545309 /nfs/dbraw/zinc/54/53/09/555545309.db2.gz GWKAOKFHZCBWBX-UHFFFAOYSA-N 0 0 469.585 2.130 50 0 JEAARN Cc1nn(CC(=O)NCCCN2CCN(c3ccccc3F)CC2)c(=O)c2cc3sccc3n21 ZINC000009848498 555550901 /nfs/dbraw/zinc/55/09/01/555550901.db2.gz JPGGMTKCQGLIQR-UHFFFAOYSA-N 0 0 482.585 2.487 50 0 JEAARN COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 ZINC000009849306 555551187 /nfs/dbraw/zinc/55/11/87/555551187.db2.gz VAEKQIRIECJLCJ-UHFFFAOYSA-N 0 0 463.473 2.086 50 0 JEAARN COc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1 ZINC000009850507 555553163 /nfs/dbraw/zinc/55/31/63/555553163.db2.gz HJTFVMYABFEIIC-UHFFFAOYSA-N 0 0 475.509 2.199 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)c3c(F)cccc3F)CC2)c1 ZINC000009850853 555553534 /nfs/dbraw/zinc/55/35/34/555553534.db2.gz LEGDWQDHFBYZNH-UHFFFAOYSA-N 0 0 451.437 2.460 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)COc3ccc(F)cc3)CC2)c1 ZINC000009851034 555553824 /nfs/dbraw/zinc/55/38/24/555553824.db2.gz IVSVKTRNENXMNB-UHFFFAOYSA-N 0 0 463.473 2.086 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)COc3ccccc3C)CC2)c1 ZINC000009851016 555553868 /nfs/dbraw/zinc/55/38/68/555553868.db2.gz VYLOMAFXZRSKSH-UHFFFAOYSA-N 0 0 459.510 2.255 50 0 JEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)c3c(OC)cccc3OC)CC2)c1 ZINC000009851206 555554056 /nfs/dbraw/zinc/55/40/56/555554056.db2.gz CFEBLRATWGXXFB-UHFFFAOYSA-N 0 0 475.509 2.199 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(=O)NC3CCCCCC3)C2)cc1 ZINC000013655653 555554885 /nfs/dbraw/zinc/55/48/85/555554885.db2.gz KXITXHJVPAPQPT-QGZVFWFLSA-N 0 0 451.589 2.051 50 0 JEAARN COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 ZINC000009851772 555554894 /nfs/dbraw/zinc/55/48/94/555554894.db2.gz OANSRCJPRRLEOG-UHFFFAOYSA-N 0 0 459.510 2.006 50 0 JEAARN COc1ccc(OC)c(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000019938167 555555791 /nfs/dbraw/zinc/55/57/91/555555791.db2.gz PZOUOYDLYPMXOC-JXMROGBWSA-N 0 0 473.595 2.327 50 0 JEAARN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc2)cc1 ZINC000019943142 555561447 /nfs/dbraw/zinc/56/14/47/555561447.db2.gz UYQGAHDLJKOQEX-UHFFFAOYSA-N 0 0 482.002 2.382 50 0 JEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 ZINC000009971652 555569918 /nfs/dbraw/zinc/56/99/18/555569918.db2.gz AMGGPZWRUIJXMJ-UHFFFAOYSA-N 0 0 487.969 2.355 50 0 JEAARN COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O ZINC000009972004 555570826 /nfs/dbraw/zinc/57/08/26/555570826.db2.gz RYTORLQWVDVHSA-UHFFFAOYSA-N 0 0 469.947 2.130 50 0 JEAARN COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O ZINC000009972015 555571045 /nfs/dbraw/zinc/57/10/45/555571045.db2.gz FQQOUJRNESNXKG-UHFFFAOYSA-N 0 0 453.948 2.429 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1ccc(F)c(F)c1)CC2 ZINC000019958572 555572396 /nfs/dbraw/zinc/57/23/96/555572396.db2.gz HBJVPKPLQKLNAW-UHFFFAOYSA-N 0 0 471.508 2.210 50 0 JEAARN C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H](O)c1ccccc1 ZINC000013680728 555573197 /nfs/dbraw/zinc/57/31/97/555573197.db2.gz ABKDNNBJNALDJS-UETMWJFSSA-N 0 0 487.622 2.126 50 0 JEAARN C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000013682714 555576256 /nfs/dbraw/zinc/57/62/56/555576256.db2.gz RGNCKSSBWDZCPO-ZDUSSCGKSA-N 0 0 451.914 2.464 50 0 JEAARN COC(Cn1c(-c2ccc(Cl)cc2Cl)cn2c1nc1c2c(=O)n(C)c(=O)n1C)OC ZINC000009975023 555580722 /nfs/dbraw/zinc/58/07/22/555580722.db2.gz 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O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000023865421 556093859 /nfs/dbraw/zinc/09/38/59/556093859.db2.gz XNXTUEPLYMGCSM-UNMCSNQZSA-N 0 0 454.548 2.086 50 0 JEAARN C[C@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1=O ZINC000023866578 556095130 /nfs/dbraw/zinc/09/51/30/556095130.db2.gz VBRYFCWJEIGHPY-XMMPIXPASA-N 0 0 482.562 2.064 50 0 JEAARN O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000023866882 556095137 /nfs/dbraw/zinc/09/51/37/556095137.db2.gz ZKYGUAQKIGUKFC-UNMCSNQZSA-N 0 0 475.586 2.039 50 0 JEAARN COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000023867081 556095469 /nfs/dbraw/zinc/09/54/69/556095469.db2.gz XXYRUFQJCHBQJH-OAQYLSRUSA-N 0 0 491.585 2.250 50 0 JEAARN O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000023873034 556096206 /nfs/dbraw/zinc/09/62/06/556096206.db2.gz TXSDGKIUNMJZOL-LJQANCHMSA-N 0 0 479.002 2.150 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1 ZINC000023873346 556097177 /nfs/dbraw/zinc/09/71/77/556097177.db2.gz MGWNBJJKGRVPDZ-RUZDIDTESA-N 0 0 482.606 2.215 50 0 JEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)c1 ZINC000023881416 556097825 /nfs/dbraw/zinc/09/78/25/556097825.db2.gz IEJYTDWCLPPSDC-VWLOTQADSA-N 0 0 482.606 2.351 50 0 JEAARN O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cccc2cccnc21 ZINC000023909240 556100699 /nfs/dbraw/zinc/10/06/99/556100699.db2.gz TVUGQULIHKLKHA-UHFFFAOYSA-N 0 0 454.552 2.488 50 0 JEAARN COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1 ZINC000023935138 556101723 /nfs/dbraw/zinc/10/17/23/556101723.db2.gz IKXFGUMBAOPLCC-UHFFFAOYSA-N 0 0 499.572 2.047 50 0 JEAARN C[C@H](OC(=O)c1nn(-c2ccccc2)c2c1CCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000012770246 556110068 /nfs/dbraw/zinc/11/00/68/556110068.db2.gz MJUZAYOCTPZXGE-AWEZNQCLSA-N 0 0 454.508 2.192 50 0 JEAARN 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ZINC000024574503 556136719 /nfs/dbraw/zinc/13/67/19/556136719.db2.gz IBPXYQUBUUKUGB-UHFFFAOYSA-N 0 0 477.384 2.248 50 0 JEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)s1 ZINC000012918895 556137943 /nfs/dbraw/zinc/13/79/43/556137943.db2.gz IVJHEEIACJYLSO-UHFFFAOYSA-N 0 0 485.653 2.232 50 0 JEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O ZINC000012920850 556139295 /nfs/dbraw/zinc/13/92/95/556139295.db2.gz TZZCCKCQRWMZCP-NRFANRHFSA-N 0 0 454.874 2.444 50 0 JEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)C3CCCCC3)C(C)C)CC2)cc1 ZINC000012921883 556140554 /nfs/dbraw/zinc/14/05/54/556140554.db2.gz NSLDLYADDLAMBG-OAQYLSRUSA-N 0 0 465.616 2.249 50 0 JEAARN C[C@@H]1CCCCN1c1nc(F)c2c(c1F)S(=O)(=O)CCN2Cc1ccc(S(N)(=O)=O)cc1 ZINC000024616162 556142602 /nfs/dbraw/zinc/14/26/02/556142602.db2.gz CCELGOYSPOROLS-CYBMUJFWSA-N 0 0 486.566 2.180 50 0 JEAARN O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1)Nc1cccc(F)c1 ZINC000012924822 556143126 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/nfs/dbraw/zinc/08/09/87/570080987.db2.gz OVJGVJYNWQYPMN-ZPMCFJSWSA-N 0 0 481.574 2.012 50 0 JEAARN CSCC[C@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000252497013 570082133 /nfs/dbraw/zinc/08/21/33/570082133.db2.gz PXKDTDKQJSZKRH-CVEARBPZSA-N 0 0 458.005 2.407 50 0 JEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)N[C@@H](CCSC)c3nnc4ccccn43)C2=O)cc1 ZINC000252523121 570083121 /nfs/dbraw/zinc/08/31/21/570083121.db2.gz BXHRLKZONJYVSU-ZWKOTPCHSA-N 0 0 482.566 2.363 50 0 JEAARN COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000252587448 570083682 /nfs/dbraw/zinc/08/36/82/570083682.db2.gz YKYMSVUMLACUMK-BMXTUJNZSA-N 0 0 481.593 2.425 50 0 biogenic JEAARN COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000252587451 570083790 /nfs/dbraw/zinc/08/37/90/570083790.db2.gz YKYMSVUMLACUMK-PUICQOPXSA-N 0 0 481.593 2.425 50 0 biogenic JEAARN CCOC(=O)C1=C(C)n2c(=O)c(=Cc3cccc(O)c3)sc2=N[C@H]1c1ccc(O)c(OC)c1 ZINC000252665989 570090779 /nfs/dbraw/zinc/09/07/79/570090779.db2.gz ACXANHGQWKOWFJ-NRFANRHFSA-N 0 0 466.515 2.327 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000252666813 570091000 /nfs/dbraw/zinc/09/10/00/570091000.db2.gz CIXLUPYDMDOVFM-QFIPXVFZSA-N 0 0 478.526 2.342 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252667100 570091020 /nfs/dbraw/zinc/09/10/20/570091020.db2.gz CRQTZIWFCYCFSY-JOCHJYFZSA-N 0 0 479.558 2.228 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=C3c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@@H]1c1cccs1 ZINC000252667416 570091143 /nfs/dbraw/zinc/09/11/43/570091143.db2.gz DBPUEPZBJMVXAB-LJQANCHMSA-N 0 0 493.566 2.123 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000252668032 570091207 /nfs/dbraw/zinc/09/12/07/570091207.db2.gz DSFYLPLIDWKKJU-OAQYLSRUSA-N 0 0 463.515 2.119 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccs1 ZINC000252668735 570091372 /nfs/dbraw/zinc/09/13/72/570091372.db2.gz FLBAKHSHLMEHSY-IBGZPJMESA-N 0 0 456.545 2.487 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252671888 570092683 /nfs/dbraw/zinc/09/26/83/570092683.db2.gz ONHQTFXDBNSKIM-JOCHJYFZSA-N 0 0 478.526 2.342 50 0 JEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252672731 570092916 /nfs/dbraw/zinc/09/29/16/570092916.db2.gz QKUFRJHTOWEMHR-HXUWFJFHSA-N 0 0 454.527 2.462 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252674273 570093058 /nfs/dbraw/zinc/09/30/58/570093058.db2.gz RYEYWXSOGYRWCV-JOCHJYFZSA-N 0 0 480.542 2.434 50 0 JEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252673629 570093066 /nfs/dbraw/zinc/09/30/66/570093066.db2.gz RGFSMFASPIPECD-NRFANRHFSA-N 0 0 480.542 2.434 50 0 JEAARN NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2S(=O)(=O)c2ccccc2)cc1 ZINC000253369736 570095149 /nfs/dbraw/zinc/09/51/49/570095149.db2.gz HNYWMQNVTIUMSD-QIJUGHKUSA-N 0 0 491.635 2.015 50 0 JEAARN COc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000253395456 570095849 /nfs/dbraw/zinc/09/58/49/570095849.db2.gz AKYXQALDYQSJGE-PLMTUMEDSA-N 0 0 491.544 2.142 50 0 biogenic JEAARN COc1ccc([C@@H]2[C@@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC ZINC000253407860 570097285 /nfs/dbraw/zinc/09/72/85/570097285.db2.gz KFYGSWIZNNAVCV-RBJIPABNSA-N 0 0 481.549 2.039 50 0 biogenic JEAARN O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(O)(Cc2ccc(F)cc2)CC1 ZINC000253427945 570098896 /nfs/dbraw/zinc/09/88/96/570098896.db2.gz ONHMJBQDBWNDGO-FQEVSTJZSA-N 0 0 496.988 2.465 50 0 JEAARN CCOC(=O)C1=CNC(=O)C([C@H](CC(=O)NCCc2c[nH]cn2)c2ccc(OC)cc2)C1=O ZINC000253496557 570100251 /nfs/dbraw/zinc/10/02/51/570100251.db2.gz OJTKHOKDVNCRKT-QGZVFWFLSA-N 0 0 454.483 2.282 50 0 JEAARN O=C(NC[C@H]1CCCO1)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616364 570173003 /nfs/dbraw/zinc/17/30/03/570173003.db2.gz IHSSDXBUWXSUTR-DENIHFKCSA-N 0 0 458.538 2.131 50 0 JEAARN CC(=O)N1CCC(C(=O)NC2CCN(Cc3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)CC1 ZINC000263618457 570173512 /nfs/dbraw/zinc/17/35/12/570173512.db2.gz TWUOMUUQJJGUGZ-DEOSSOPVSA-N 0 0 484.576 2.028 50 0 JEAARN COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1Cc2nc(NC(=O)c3ccoc3C)sc2C(=O)C1 ZINC000299756583 570174226 /nfs/dbraw/zinc/17/42/26/570174226.db2.gz FFWJBQLCGLFJAE-DGCLKSJQSA-N 0 0 465.553 2.453 50 0 JEAARN CC(C)N(CCO)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O ZINC000299765402 570175222 /nfs/dbraw/zinc/17/52/22/570175222.db2.gz GHNUDHDAXUMIFX-VWLOTQADSA-N 0 0 453.539 2.167 50 0 JEAARN COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3)CC2)(c2ccccc2F)C1=O ZINC000299766885 570175306 /nfs/dbraw/zinc/17/53/06/570175306.db2.gz GQEDSMGONYOHRO-VWLOTQADSA-N 0 0 453.514 2.208 50 0 JEAARN O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ncccn2)CC1 ZINC000299768742 570175491 /nfs/dbraw/zinc/17/54/91/570175491.db2.gz KLKSDTXTXRDZQK-RUZDIDTESA-N 0 0 465.529 2.294 50 0 JEAARN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(Cc1cccn1-c1cccnc1)CC2 ZINC000299783776 570176670 /nfs/dbraw/zinc/17/66/70/570176670.db2.gz URQJPYKCFHAMTG-UHFFFAOYSA-N 0 0 479.606 2.290 50 0 JEAARN