smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCc1c2ccccc2[nH]c1-c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1 ZINC000009607359 132323272 /nfs/dbraw/zinc/32/32/72/132323272.db2.gz IGNDUDBZRCGADJ-UHFFFAOYSA-N 0 0 443.522 4.961 10 0 IJAERN Cc1ccc([S@](=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)o2)cc1 ZINC000009693858 132326439 /nfs/dbraw/zinc/32/64/39/132326439.db2.gz HPFNRCJHYWVZON-QJWGWKRISA-N 0 0 436.577 4.555 10 0 IJAERN CC(C)Cn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCc1ccccc1F ZINC000012158772 519485991 /nfs/dbraw/zinc/48/59/91/519485991.db2.gz RTXLHMCCRUDIDN-UHFFFAOYSA-N 0 0 432.952 4.949 10 0 IJAERN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCc1ccccn1 ZINC000020228408 521977387 /nfs/dbraw/zinc/97/73/87/521977387.db2.gz WTFRPQCJLMLGGW-ZSOIEALJSA-N 0 0 437.340 4.761 10 0 IJAERN CC[C@H](C)NC(=O)Cn1c2c(-c3cccc(C)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658204 523976487 /nfs/dbraw/zinc/97/64/87/523976487.db2.gz QIRUMHJGTYYNGQ-HNNXBMFYSA-N 0 0 437.590 4.935 10 0 IJAERN COc1ccc(Cc2nc3ccc(C(=O)N4CCc5ccccc5C4)cc3o2)cc1OC ZINC000012000688 524165880 /nfs/dbraw/zinc/16/58/80/524165880.db2.gz CITZSGLLTODDRP-UHFFFAOYSA-N 0 0 428.488 4.634 10 0 IJAERN Cc1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1Cl ZINC000012403301 525266115 /nfs/dbraw/zinc/26/61/15/525266115.db2.gz YDHWCMNTKAGUDR-UHFFFAOYSA-N 0 0 444.725 4.688 10 0 IJAERN O=C(c1cn(Cc2cccc(C(F)(F)F)c2)nn1)N1CC[C@H](c2ccccc2Cl)C1 ZINC000012589111 526865001 /nfs/dbraw/zinc/86/50/01/526865001.db2.gz VVSSSKQNUVHFHZ-HNNXBMFYSA-N 0 0 434.849 4.628 10 0 IJAERN Cc1nc(NC(=O)c2ccc(-n3cnnn3)cc2)sc1Cc1ccc(Cl)c(Cl)c1 ZINC000036639847 526991703 /nfs/dbraw/zinc/99/17/03/526991703.db2.gz XPRRTAUNXOCSMA-UHFFFAOYSA-N 0 0 445.335 4.577 10 0 IJAERN COc1ccc(-c2nn(C)c3sc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)cc23)cc1OC ZINC000005007398 556620450 /nfs/dbraw/zinc/62/04/50/556620450.db2.gz MOAGVXYMUIWMLS-CKEIUWERSA-N 0 0 427.570 4.874 10 0 IJAERN [NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl ZINC000039953897 556630577 /nfs/dbraw/zinc/63/05/77/556630577.db2.gz NOFAPHVIBWLHAO-LADGPHEKSA-N 0 0 435.907 4.581 10 0 IJAERN Cc1ccc(COc2ccccc2/C=c2/sc3nc(-c4ccccc4C)nn3c2=O)cc1 ZINC000048513327 556700243 /nfs/dbraw/zinc/70/02/43/556700243.db2.gz DLYFSUFQWIEMME-HZHRSRAPSA-N 0 0 439.540 4.562 10 0 IJAERN O=C(Nc1cc(Cl)ccc1OS(=O)(=O)c1cccc2ccccc21)C(F)(F)F ZINC000020071590 556978585 /nfs/dbraw/zinc/97/85/85/556978585.db2.gz BQJQAXWSNVTFOD-UHFFFAOYSA-N 0 0 429.803 4.762 10 0 IJAERN Cc1nn(-c2ccccc2)c2c1[C@@]1(c3ccccc3NC1=O)N1c3ccccc3SC1=N2 ZINC000002646151 562929157 /nfs/dbraw/zinc/92/91/57/562929157.db2.gz UYESYBCZQZJRPB-RUZDIDTESA-N 0 0 435.512 4.990 10 0 IJAERN Cc1ccc(S(=O)(=O)N=S(C[C@H]2CC2(Cl)Cl)C[C@H]2CC2(Cl)Cl)cc1 ZINC000008680438 562961592 /nfs/dbraw/zinc/96/15/92/562961592.db2.gz HYKGNOPAMFGMDM-VXGBXAGGSA-N 0 0 449.252 4.873 10 0 IJAERN CCn1c(C)nc(NCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000085392137 568816952 /nfs/dbraw/zinc/81/69/52/568816952.db2.gz TUEBQLSTDMYXJO-UHFFFAOYSA-N 0 0 446.429 4.823 10 0 IJAERN CC[C@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccco1 ZINC000036114937 568955442 /nfs/dbraw/zinc/95/54/42/568955442.db2.gz FTPXQBSFNBNQQD-HNNXBMFYSA-N 0 0 430.526 4.773 10 0 IJAERN CC(C)CNC(=O)[C@H]1COC2(CCC(C)CC2)N1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000006835270 569159398 /nfs/dbraw/zinc/15/93/98/569159398.db2.gz QXCNGJCNFSJOHX-TUVDCLKLSA-N 0 0 427.372 4.513 10 0 IJAERN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000040164261 574414501 /nfs/dbraw/zinc/41/45/01/574414501.db2.gz NTIXPPFPXLYJCT-SWXWTCIYSA-N 0 0 436.677 4.525 10 0 endogenous,in-man IJAERN CC(C)Cc1cc(C(=O)N2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)[nH]c(=O)n1 ZINC000012749740 519428544 /nfs/dbraw/zinc/42/85/44/519428544.db2.gz NOVWAGPHISSFCN-XMMPIXPASA-N 0 0 432.568 4.770 10 0 IJAERN CC(=O)N(Cc1ccc2c(c1)CN(C(=O)c1cccc(C)c1)CCO2)c1ccc(C)cc1 ZINC000021653833 519467562 /nfs/dbraw/zinc/46/75/62/519467562.db2.gz CEQLILHGJOVTPK-UHFFFAOYSA-N 0 0 428.532 4.891 10 0 IJAERN CC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042151 519659541 /nfs/dbraw/zinc/65/95/41/519659541.db2.gz IUVTZFZGHJZFJL-NHCUHLMSSA-N 0 0 432.486 4.724 10 0 IJAERN CC(C)CCNC(=O)[C@H]1CN(C(=O)c2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042155 519661374 /nfs/dbraw/zinc/66/13/74/519661374.db2.gz IUVTZFZGHJZFJL-SFTDATJTSA-N 0 0 432.486 4.724 10 0 IJAERN CCCOc1ccc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Br ZINC000020926082 520375100 /nfs/dbraw/zinc/37/51/00/520375100.db2.gz RXDRJAWLURVIPP-LJQANCHMSA-N 0 0 431.330 4.505 10 0 IJAERN CCOC(=O)[C@H]1CCCN(C(=O)C[C@H](c2cn(C)c3ccccc23)c2ccc(C)cc2)C1 ZINC000035891632 521288262 /nfs/dbraw/zinc/28/82/62/521288262.db2.gz VRKXUWJEJIEFNI-GMAHTHKFSA-N 0 0 432.564 4.810 10 0 IJAERN COc1cc(Cl)c(NC(=O)c2ccc(-c3ncccc3NC(C)=O)cc2)c(OC)c1 ZINC000021708618 522527111 /nfs/dbraw/zinc/52/71/11/522527111.db2.gz CJTYGPJGHNYGBT-UHFFFAOYSA-N 0 0 425.872 4.630 10 0 IJAERN COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1 ZINC000035457897 523162300 /nfs/dbraw/zinc/16/23/00/523162300.db2.gz ANBZKQNMZBGOPO-UHFFFAOYSA-N 0 0 426.563 4.605 10 0 IJAERN COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(F)c(F)c2)cc1OC(C)C ZINC000014991745 524010741 /nfs/dbraw/zinc/01/07/41/524010741.db2.gz UYVFSHQJNTTWID-UHFFFAOYSA-N 0 0 439.524 4.894 10 0 IJAERN Cc1ccc(NC(=O)CSc2nnc(C(=O)Nc3cccc(Cl)c3)s2)c(C)c1 ZINC000033011865 525083827 /nfs/dbraw/zinc/08/38/27/525083827.db2.gz PLPLFHVKFRJQGM-UHFFFAOYSA-N 0 0 432.958 4.791 10 0 IJAERN C[C@@H](NC(=S)NCCCCCCNC(=S)N[C@H](C)c1ccccc1)c1ccccc1 ZINC000020551419 525386991 /nfs/dbraw/zinc/38/69/91/525386991.db2.gz RKWZTAOLUNXFHW-WOJBJXKFSA-N 0 0 442.698 4.997 10 0 IJAERN COc1cccc(-c2cc(CN(C[C@H]3CCCO3)C(=O)c3ccccc3Cl)no2)c1 ZINC000036012569 525705536 /nfs/dbraw/zinc/70/55/36/525705536.db2.gz SIQSAYQKTMMGBV-LJQANCHMSA-N 0 0 426.900 4.825 10 0 IJAERN Cc1ccc2c(c1)C(N1CCN(C(=O)Cc3ccccc3)[C@@H](C)C1)=Nc1ccccc1O2 ZINC000034813612 526142833 /nfs/dbraw/zinc/14/28/33/526142833.db2.gz PHTLJGNVALRUDE-FQEVSTJZSA-N 0 0 425.532 4.954 10 0 IJAERN O=C(NCCc1ccccc1)[C@H]1CC[C@@H](c2ccccc2)N(C(=O)c2ccccc2F)C1 ZINC000037545519 526425841 /nfs/dbraw/zinc/42/58/41/526425841.db2.gz YZEOTFIOKIIMSC-DHLKQENFSA-N 0 0 430.523 4.778 10 0 IJAERN O=C(NCc1ccccc1F)[C@@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)c2ccccc2)C1 ZINC000037545788 526751028 /nfs/dbraw/zinc/75/10/28/526751028.db2.gz IBUVJPQYHFGQIU-ZJSXRUAMSA-N 0 0 434.486 4.875 10 0 IJAERN Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)Cc3ccccc3C)c(C)o2)c1 ZINC000012099385 526814781 /nfs/dbraw/zinc/81/47/81/526814781.db2.gz XOUCNEFRPGQJMB-UHFFFAOYSA-N 0 0 443.503 4.971 10 0 IJAERN O=C(c1ccco1)N(Cc1ccco1)Cc1nccn1Cc1cccc(C(F)(F)F)c1 ZINC000035964591 526826377 /nfs/dbraw/zinc/82/63/77/526826377.db2.gz KQCAQOSQYJNILA-UHFFFAOYSA-N 0 0 429.398 4.979 10 0 IJAERN Cc1ccc(COc2ccc(/C=c3/sc4nc(-c5ccc(C)cc5)nn4c3=O)cc2)cc1 ZINC000048513321 556699858 /nfs/dbraw/zinc/69/98/58/556699858.db2.gz ADWSEWSWBLOCIE-HZHRSRAPSA-N 0 0 439.540 4.562 10 0 IJAERN Cc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(F)cc2)c(C)c1 ZINC000020344448 557008686 /nfs/dbraw/zinc/00/86/86/557008686.db2.gz VVZIFOQWTHYAPE-UHFFFAOYSA-N 0 0 429.605 4.672 10 0 IJAERN O=C(c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1 ZINC000013473853 562988529 /nfs/dbraw/zinc/98/85/29/562988529.db2.gz QJFCDRQWMDZIGI-UHFFFAOYSA-N 0 0 437.296 4.568 10 0 IJAERN CC(C)OCCCNC(=O)c1nn(Cc2ccccc2)c2nccc(-c3cccs3)c12 ZINC000025142369 568639876 /nfs/dbraw/zinc/63/98/76/568639876.db2.gz MOLLODNECHPOGR-UHFFFAOYSA-N 0 0 434.565 4.753 10 0 IJAERN CC(C)NC(=O)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)CC1CC1 ZINC000035946120 568933160 /nfs/dbraw/zinc/93/31/60/568933160.db2.gz QXHNGMXGJPQALZ-UHFFFAOYSA-N 0 0 442.991 4.988 10 0 IJAERN COc1cc(OCCBr)ccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000048545545 569258228 /nfs/dbraw/zinc/25/82/28/569258228.db2.gz QSAQLPVESINKGJ-FQEVSTJZSA-N 0 0 445.357 4.596 10 0 IJAERN COc1cc(OCCBr)ccc1[C@@H]1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000048545547 569258246 /nfs/dbraw/zinc/25/82/46/569258246.db2.gz QSAQLPVESINKGJ-HXUWFJFHSA-N 0 0 445.357 4.596 10 0 IJAERN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@H]1c2ccccc2CC[C@@H]1n1ccnc1 ZINC000078975665 569321177 /nfs/dbraw/zinc/32/11/77/569321177.db2.gz VITAGKIYMGGHKK-ZEQRLZLVSA-N 0 0 440.551 4.745 10 0 IJAERN Cc1ccc([S@@](=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)o2)cc1 ZINC000020240528 569357715 /nfs/dbraw/zinc/35/77/15/569357715.db2.gz HPFNRCJHYWVZON-PKHCJMHPSA-N 0 0 436.577 4.555 10 0 IJAERN CC(C)NC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccco2)C2CCCCC2)c1 ZINC000096279475 569389487 /nfs/dbraw/zinc/38/94/87/569389487.db2.gz JPIDUUBMBJBMRT-UHFFFAOYSA-N 0 0 426.561 4.851 10 0 IJAERN O=c1c(=O)n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1coc(-c2ccccc2)n1 ZINC000009508771 569542403 /nfs/dbraw/zinc/54/24/03/569542403.db2.gz IXBBMYWXQREEHH-UHFFFAOYSA-N 0 0 443.890 4.568 10 0 IJAERN Cc1ccc([S@@](=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)o2)cc1 ZINC000009693857 132326455 /nfs/dbraw/zinc/32/64/55/132326455.db2.gz HPFNRCJHYWVZON-PLTNMMHCSA-N 0 0 436.577 4.555 10 0 IJAERN CCN1C(=O)C(=Cc2cn(CCCOc3ccccc3OC)c3ccccc23)NC1=S ZINC000033681298 521516265 /nfs/dbraw/zinc/51/62/65/521516265.db2.gz IKZISWJNRROTJC-XDJHFCHBSA-N 0 0 435.549 4.608 10 0 IJAERN COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC3CCCCCC3)c21 ZINC000012213744 522139254 /nfs/dbraw/zinc/13/92/54/522139254.db2.gz ALZMURKDNZDOJV-UHFFFAOYSA-N 0 0 440.588 4.654 10 0 IJAERN C[C@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)o1)c1ccccc1 ZINC000035829625 525211791 /nfs/dbraw/zinc/21/17/91/525211791.db2.gz LKUDXFPYHKAXJQ-KRWDZBQOSA-N 0 0 432.520 4.994 10 0 IJAERN Cc1ccc2c(c1)CN(C(=O)c1ccc(N3CCOCC3)cc1)C[C@H](c1ccsc1)O2 ZINC000012210237 526161896 /nfs/dbraw/zinc/16/18/96/526161896.db2.gz GZKKHHHZDANCPA-XMMPIXPASA-N 0 0 434.561 4.669 10 0 IJAERN O=C(CC[C@@]1(Cc2ccccc2)CCC(=O)N1)NCC(c1ccccc1)c1ccccc1 ZINC000012282540 526564390 /nfs/dbraw/zinc/56/43/90/526564390.db2.gz HILMNGPVXOJPFO-NDEPHWFRSA-N 0 0 426.560 4.606 10 0 IJAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2CCCC2)CC1 ZINC000014879236 526802758 /nfs/dbraw/zinc/80/27/58/526802758.db2.gz XPUAREKEBACVPF-XMMPIXPASA-N 0 0 440.559 4.839 10 0 IJAERN O=C(c1nnc2c(-c3ccccc3)cnn2c1-c1ccc(F)cc1)C(F)(F)C(F)(F)F ZINC000033866633 526928362 /nfs/dbraw/zinc/92/83/62/526928362.db2.gz DRRQILIGDQBMTB-UHFFFAOYSA-N 0 0 436.315 4.978 10 0 IJAERN O=C(Nc1ccc(Cl)cc1F)c1c(-c2ccc(Cl)cc2)noc1N1CCOCC1 ZINC000032985109 527186151 /nfs/dbraw/zinc/18/61/51/527186151.db2.gz KCPHLYDARHMCCN-UHFFFAOYSA-N 0 0 436.270 4.876 10 0 IJAERN CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccc(C)cc2)cc1 ZINC000034921450 555931780 /nfs/dbraw/zinc/93/17/80/555931780.db2.gz RZBUXYLYWHGFDU-UHFFFAOYSA-N 0 0 441.524 4.705 10 0 IJAERN O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccc1F ZINC000014979100 556470028 /nfs/dbraw/zinc/47/00/28/556470028.db2.gz JZKCGDZNFJSNQO-RUZDIDTESA-N 0 0 441.506 4.662 10 0 IJAERN CCCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000033669687 556566774 /nfs/dbraw/zinc/56/67/74/556566774.db2.gz LJZTUNIFZWAGMJ-LOSJGSFVSA-N 0 0 448.538 4.990 10 0 IJAERN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccccc1OC ZINC000020175952 556995222 /nfs/dbraw/zinc/99/52/22/556995222.db2.gz GTAKLDGBVBXXMN-UYRXBGFRSA-N 0 0 431.535 4.881 10 0 IJAERN COc1ccc([C@H]2OC(=O)c3ccccc3N2C(=O)c2ccccc2Br)cc1 ZINC000020248306 557003510 /nfs/dbraw/zinc/00/35/10/557003510.db2.gz DLWHRFFLEAJVQQ-OAQYLSRUSA-N 0 0 438.277 4.974 10 0 IJAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@@H](C(C)(C)C)C3)c1 ZINC000020408002 557014130 /nfs/dbraw/zinc/01/41/30/557014130.db2.gz UKIQCGSYSAWQDZ-GOSISDBHSA-N 0 0 440.609 4.932 10 0 IJAERN CCCn1cc(C2=CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c2cccnc21 ZINC000096386502 557805650 /nfs/dbraw/zinc/80/56/50/557805650.db2.gz WHLMGBRCASFAPA-UHFFFAOYSA-N 0 0 445.972 4.586 10 0 IJAERN CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)=O)C3 ZINC000008592566 562952348 /nfs/dbraw/zinc/95/23/48/562952348.db2.gz ZDTVXRJREZJOGA-UHFFFAOYSA-N 0 0 427.595 4.634 10 0 IJAERN C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253591396 568643859 /nfs/dbraw/zinc/64/38/59/568643859.db2.gz QOLRLLFJMZLYQJ-PFPVNNRTSA-N 0 0 430.629 4.973 10 0 IJAERN Cc1cc2nc(N3CCN(C(=O)c4ccccc4Cl)CC3)c(C(F)(F)F)nc2cc1C ZINC000064819132 568966019 /nfs/dbraw/zinc/96/60/19/568966019.db2.gz KCCCRDUSTDNTGB-UHFFFAOYSA-N 0 0 448.876 4.881 10 0 IJAERN CC1CCN(C(=O)c2ccc(OCC3CCN(C(=O)c4ccccc4F)CC3)cc2)CC1 ZINC000065179958 569113586 /nfs/dbraw/zinc/11/35/86/569113586.db2.gz OFHNEFVWCXRMKQ-UHFFFAOYSA-N 0 0 438.543 4.629 10 0 IJAERN CN(Cc1nn(-c2ccccc2)c2c1CN(Cc1cccc(F)c1)CC2)C(=O)CC(C)(C)C ZINC000037377408 569185628 /nfs/dbraw/zinc/18/56/28/569185628.db2.gz AUINVRBGUTUWFP-UHFFFAOYSA-N 0 0 448.586 4.964 10 0 IJAERN COc1ccc(N2CC(=O)N(c3ccccc3)[C@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208306466 569189404 /nfs/dbraw/zinc/18/94/04/569189404.db2.gz JQJNQGHBFCGMMT-RFIRZFHUSA-N 0 0 442.515 4.556 10 0 IJAERN Cc1cc2c(cc(C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2F)s1 ZINC000037526249 569199061 /nfs/dbraw/zinc/19/90/61/569199061.db2.gz NCHGKZKWKHOCAI-UHFFFAOYSA-N 0 0 440.471 4.996 10 0 IJAERN COc1ccc(CN2CCCN(c3cccc(NC(=O)c4cccc(F)c4)c3)C2=O)cc1 ZINC000037544517 569199687 /nfs/dbraw/zinc/19/96/87/569199687.db2.gz XIQHTNKAUNMFRL-UHFFFAOYSA-N 0 0 433.483 4.919 10 0 IJAERN CC(C)CCNC(=O)[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042153 519661504 /nfs/dbraw/zinc/66/15/04/519661504.db2.gz IUVTZFZGHJZFJL-RTWAWAEBSA-N 0 0 432.486 4.724 10 0 IJAERN CCOc1cc(/C=C2\C(=O)N(CC)C(=S)N2C)cc(Cl)c1OCc1ccccc1F ZINC000033306009 520629107 /nfs/dbraw/zinc/62/91/07/520629107.db2.gz GJIRVRIHDAINBP-WOJGMQOQSA-N 0 0 448.947 4.877 10 0 IJAERN CC1(C)[C@@H]2C[C@H]1C(CCNC(=O)CC[C@]1(Cc3ccc(Cl)cc3)CCC(=O)N1)=CC2 ZINC000015000397 520643927 /nfs/dbraw/zinc/64/39/27/520643927.db2.gz IOFGCRMXDMYCEI-QYXIYQDXSA-N 0 0 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557239931 /nfs/dbraw/zinc/23/99/31/557239931.db2.gz KAHBSCLGVNGHHA-IZZQQSIFSA-N 0 0 438.471 4.707 10 0 IJAERN Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000003783566 562937759 /nfs/dbraw/zinc/93/77/59/562937759.db2.gz VYNIUBZKEWJOJP-UNMCSNQZSA-N 0 0 429.973 4.656 10 0 in-man IJAERN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1 ZINC000004216740 562942755 /nfs/dbraw/zinc/94/27/55/562942755.db2.gz RCOWGILQXUPXEW-FUSOFXSQSA-N 0 0 447.619 4.932 10 0 in-man IJAERN CCCC[C@@H](CC)C(=O)OCCOCCOCCOCCOC(=O)[C@H](CC)CCCC ZINC000025723348 563027633 /nfs/dbraw/zinc/02/76/33/563027633.db2.gz GYHPTPQZVBYHLC-FGZHOGPDSA-N 0 0 446.625 4.555 10 0 IJAERN COc1ccc(C2=NO[C@H](CN(Cc3ccccc3Cl)C(=O)NC(C)(C)C)C2)cc1 ZINC000035944467 568932687 /nfs/dbraw/zinc/93/26/87/568932687.db2.gz IVIPQNBFCRSKAR-IBGZPJMESA-N 0 0 429.948 4.852 10 0 IJAERN COc1ccc(N2CC(=O)N(c3ccccc3)[C@@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208306504 569189495 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446.526 4.843 10 0 IJAERN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)C4CCC4)CC2)n1)CCCCC3 ZINC000035893339 521313630 /nfs/dbraw/zinc/31/36/30/521313630.db2.gz LGRXRPKBHJGYJF-UHFFFAOYSA-N 0 0 426.630 4.752 10 0 IJAERN COc1cc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 ZINC000035657339 521952476 /nfs/dbraw/zinc/95/24/76/521952476.db2.gz XFXAQTPPTPRDOU-DEDYPNTBSA-N 0 0 434.492 4.676 10 0 IJAERN COc1ccc(NC(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)Cc3ccccc3)C2)cc1 ZINC000034738257 524600513 /nfs/dbraw/zinc/60/05/13/524600513.db2.gz ZZZUHVGBRKNNAV-XZOQPEGZSA-N 0 0 428.532 4.509 10 0 IJAERN Cc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)o1 ZINC000001058938 525959989 /nfs/dbraw/zinc/95/99/89/525959989.db2.gz QBOACJKCBDMOEX-QPEQYQDCSA-N 0 0 429.666 4.907 10 0 IJAERN O=C(NCCNc1nc(C2CCCCC2)nc2c1cnn2-c1ccccc1)c1ccccc1 ZINC000036002193 526341667 /nfs/dbraw/zinc/34/16/67/526341667.db2.gz ZXJLMRGNRVAPAZ-UHFFFAOYSA-N 0 0 440.551 4.705 10 0 IJAERN O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc(F)c(-c2nnc(-c3ccccc3)o2)c1 ZINC000021728517 527285714 /nfs/dbraw/zinc/28/57/14/527285714.db2.gz CJAONWMMVBCMGW-UHFFFAOYSA-N 0 0 432.411 4.958 10 0 IJAERN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cc1 ZINC000000712379 555547529 /nfs/dbraw/zinc/54/75/29/555547529.db2.gz ILTBGFBWKKNKCG-QHCPKHFHSA-N 0 0 427.500 4.695 10 0 IJAERN Cc1cccc([C@H]2c3cc(OCC(=O)NC(C)C)ccc3CCN2C(=O)C2CCCC2)c1 ZINC000034726225 555882034 /nfs/dbraw/zinc/88/20/34/555882034.db2.gz HGUIDUXSUSFPEJ-SANMLTNESA-N 0 0 434.580 4.563 10 0 IJAERN CCCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000033669688 556566811 /nfs/dbraw/zinc/56/68/11/556566811.db2.gz LJZTUNIFZWAGMJ-DQEYMECFSA-N 0 0 448.538 4.990 10 0 IJAERN Cc1ncsc1CCC(=O)NCc1nc(NCc2ccccc2F)c2cccc(C)c2n1 ZINC000014970536 557265756 /nfs/dbraw/zinc/26/57/56/557265756.db2.gz QHGLXMVGFDOYEY-UHFFFAOYSA-N 0 0 449.555 4.703 10 0 IJAERN Cc1ccc2c(c1)Oc1ccccc1C(N1CCCN(S(=O)(=O)c3ccccc3)CC1)=N2 ZINC000102256988 557316726 /nfs/dbraw/zinc/31/67/26/557316726.db2.gz PAHMMTHSINBEQD-UHFFFAOYSA-N 0 0 447.560 4.576 10 0 IJAERN COc1ccc(OC)c(-c2c[nH]c(-c3cccc(CNC(=O)c4ccc(F)cc4)c3)n2)c1 ZINC000023452779 557361534 /nfs/dbraw/zinc/36/15/34/557361534.db2.gz HBBLVASCEBVJKT-UHFFFAOYSA-N 0 0 431.467 4.830 10 0 IJAERN CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C ZINC000118912659 557404599 /nfs/dbraw/zinc/40/45/99/557404599.db2.gz NWOUTDZVRWQQMQ-OPEOPILASA-N 0 0 446.584 4.949 10 0 IJAERN O=C(Nc1ccc(Br)cc1)N1NC(=O)[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000003802924 562938300 /nfs/dbraw/zinc/93/83/00/562938300.db2.gz LMUQHXHWJWQXSD-UXHICEINSA-N 0 0 436.309 4.853 10 0 in-vitro IJAERN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2F)cc1OC ZINC000009119391 562967313 /nfs/dbraw/zinc/96/73/13/562967313.db2.gz WMHDNFHGSFFKQX-IBGZPJMESA-N 0 0 439.512 4.694 10 0 IJAERN COc1cc(-c2noc3c2CCC[C@@]3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 ZINC000096929936 563198672 /nfs/dbraw/zinc/19/86/72/563198672.db2.gz KIAJKLFNONPITC-XMMPIXPASA-N 0 0 437.446 4.695 10 0 IJAERN COc1ccc(C(=O)N(Cc2c(-c3ccccc3)noc2N2CCSCC2)C2CC2)cc1 ZINC000036249602 568984109 /nfs/dbraw/zinc/98/41/09/568984109.db2.gz NYMZLUSZFSNPEB-UHFFFAOYSA-N 0 0 449.576 4.708 10 0 IJAERN CC(C)CNC(=O)[C@@H]1COC2(CCC(C)CC2)N1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000006835269 569159323 /nfs/dbraw/zinc/15/93/23/569159323.db2.gz QXCNGJCNFSJOHX-UARVQCNDSA-N 0 0 427.372 4.513 10 0 IJAERN C[C@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)/C=C/c1ccccc1 ZINC000037356048 569171282 /nfs/dbraw/zinc/17/12/82/569171282.db2.gz WLLFKAMODMUIGN-DXRVJIQQSA-N 0 0 434.927 4.673 10 0 IJAERN CO[C@@H]1OC[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000263594834 569189492 /nfs/dbraw/zinc/18/94/92/569189492.db2.gz CVWJHEJDZRHTCM-YIPNQBBMSA-N 0 0 434.532 4.745 10 0 IJAERN CCCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc3c(c2)OCO3)c1 ZINC000037601135 569202351 /nfs/dbraw/zinc/20/23/51/569202351.db2.gz JWOZZTIYBAKCJC-UHFFFAOYSA-N 0 0 444.531 4.639 10 0 IJAERN CCn1c(C(=O)N2CCCC2)cc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000096275461 193951448 /nfs/dbraw/zinc/95/14/48/193951448.db2.gz CPBWCOZWPMLTNB-UHFFFAOYSA-N 0 0 425.916 4.568 10 0 IJAERN O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(c2ncnc3c2sc2cccc(F)c23)C1 ZINC000008912852 132297801 /nfs/dbraw/zinc/29/78/01/132297801.db2.gz PIOMBDFNUSSJQM-OAHLLOKOSA-N 0 0 438.503 4.656 10 0 IJAERN COc1ccc(-c2nc(CN3CCN(Cc4ncccc4C)CC3)c(C)o2)c2ccccc12 ZINC000020211025 523204937 /nfs/dbraw/zinc/20/49/37/523204937.db2.gz WZSNBXACHOHMAB-UHFFFAOYSA-N 0 0 442.563 4.833 10 0 IJAERN COc1ccc(C(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)cc1F ZINC000011880397 523635821 /nfs/dbraw/zinc/63/58/21/523635821.db2.gz BSXGIMMISWLBAY-MRXNPFEDSA-N 0 0 425.891 4.965 10 0 IJAERN COc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)C3CC3)C2)cc1 ZINC000035944433 523880744 /nfs/dbraw/zinc/88/07/44/523880744.db2.gz CJLWHIQPDVGITO-FQEVSTJZSA-N 0 0 432.442 4.646 10 0 IJAERN Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)c1 ZINC000020450033 524109797 /nfs/dbraw/zinc/10/97/97/524109797.db2.gz JRXPVUBGQAVOFC-OAQYLSRUSA-N 0 0 429.520 4.551 10 0 IJAERN Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091352022 525266146 /nfs/dbraw/zinc/26/61/46/525266146.db2.gz NJFMYXRIVGNEDN-UHFFFAOYSA-N 0 0 440.532 4.717 10 0 IJAERN Cc1cc(Nc2nc(C(=O)NC[C@@H]3CCCO3)cc3occc32)ccc1Br ZINC000035503334 525306880 /nfs/dbraw/zinc/30/68/80/525306880.db2.gz YNWGOFFAGJNXNY-AWEZNQCLSA-N 0 0 430.302 4.551 10 0 IJAERN O=C(Nc1ccc(I)cc1Br)OCc1ccccc1 ZINC000057353727 527219813 /nfs/dbraw/zinc/21/98/13/527219813.db2.gz FUDBDCISEULZRT-UHFFFAOYSA-N 0 0 432.055 4.802 10 0 IJAERN O=C(NCCCc1ccccc1)[C@H]1CC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2 ZINC000011787068 556353923 /nfs/dbraw/zinc/35/39/23/556353923.db2.gz PVCMPZLVLVMKHV-OAQYLSRUSA-N 0 0 444.497 4.697 10 0 IJAERN O=C1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 ZINC000014961571 556464205 /nfs/dbraw/zinc/46/42/05/556464205.db2.gz XDRGBAJBRHEMCV-WEWMWRJBSA-N 0 0 432.516 4.690 10 0 IJAERN COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)[C@@H]2CCCO2)C2CC2)c1 ZINC000014982787 556471590 /nfs/dbraw/zinc/47/15/90/556471590.db2.gz ZHPXLTXTVJWIOC-DEOSSOPVSA-N 0 0 446.547 4.897 10 0 IJAERN O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccccc3Cl)nn12 ZINC000048513339 556700210 /nfs/dbraw/zinc/70/02/10/556700210.db2.gz DXRMRGPXQZXGRG-STZFKDTASA-N 0 0 445.931 4.598 10 0 IJAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)[C@@H](O)CO ZINC000407986779 556804710 /nfs/dbraw/zinc/80/47/10/556804710.db2.gz KFXGXXGUZFFPJV-TWPQKTJXSA-N 0 0 448.581 4.806 10 0 IJAERN COc1cccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(C(C)C)c3)C(=O)C2)c1 ZINC000101283330 557267371 /nfs/dbraw/zinc/26/73/71/557267371.db2.gz CFNIVRZDIDLXTC-UHFFFAOYSA-N 0 0 442.519 4.710 10 0 IJAERN CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)n[nH]2)cc1 ZINC000023450008 557356618 /nfs/dbraw/zinc/35/66/18/557356618.db2.gz YOGWLJGVMXTSDF-UHFFFAOYSA-N 0 0 425.488 4.787 10 0 IJAERN CCOC(=O)C1=C(COc2ccc(C)c(C)c2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036083481 568947223 /nfs/dbraw/zinc/94/72/23/568947223.db2.gz KFLWLIHWPIGMKT-OAQYLSRUSA-N 0 0 428.916 4.549 10 0 IJAERN CCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)NC(C)C)[C@@H](C)c2ccccc2)c1 ZINC000006722656 568963128 /nfs/dbraw/zinc/96/31/28/568963128.db2.gz IOBFGEXEOPSCOV-SFHVURJKSA-N 0 0 425.577 4.575 10 0 IJAERN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@H]3CC(C)(C)CC(=O)[C@@H]32)c(Cl)c1O ZINC000048534582 569258114 /nfs/dbraw/zinc/25/81/14/569258114.db2.gz LCAMALWZDGVNQK-FASAQXTFSA-N 0 0 431.960 4.758 10 0 IJAERN COc1ccc([C@@H](O)C(=NNc2ccccc2)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000048547660 569258298 /nfs/dbraw/zinc/25/82/98/569258298.db2.gz XOWXYUWBUHOAKZ-RMTSEHLMSA-N 0 0 434.883 4.547 10 0 IJAERN CCC(=O)NCC[C@@H]1CCc2cc(Br)c(OCc3ccccc3)c(CCO)c21 ZINC000065734730 569296785 /nfs/dbraw/zinc/29/67/85/569296785.db2.gz OQGPZULDDZFCAN-KRWDZBQOSA-N 0 0 446.385 4.509 10 0 in-vitro IJAERN Cc1ccc2c(CN(Cc3ccco3)S(=O)(=O)c3ccccc3F)cc(=O)oc2c1C ZINC000002643846 569413949 /nfs/dbraw/zinc/41/39/49/569413949.db2.gz NHZPJENEYJDATF-UHFFFAOYSA-N 0 0 441.480 4.533 10 0 IJAERN CCn1c2ccccc2c2sc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)cc2c1=O ZINC000009611144 569552752 /nfs/dbraw/zinc/55/27/52/569552752.db2.gz FMYKWSFTBGAXMW-UHFFFAOYSA-N 0 0 430.485 4.903 10 0 IJAERN COc1ccc(CC(=O)NC[C@@H]2C=C(C)[C@H](Cc3nc4cc[nH]cc-4n3)C[C@H]2C(C)C)cc1 ZINC000072320943 291391752 /nfs/dbraw/zinc/39/17/52/291391752.db2.gz ZTEPLEUESSQRMM-FUDKSRODSA-N 0 0 446.595 4.723 10 0 biogenic IJAERN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc(F)cc4)nc3[C@@H](C)[C@H]21 ZINC000003839906 291392452 /nfs/dbraw/zinc/39/24/52/291392452.db2.gz XMKVIUXXMCMRAJ-WCDZIMQISA-N 0 0 428.529 4.788 10 0 biogenic IJAERN Cc1ccccc1CSc1nnc(CN(C)C/C=C/c2ccco2)n1C[C@@H]1CCCO1 ZINC000055089994 193935349 /nfs/dbraw/zinc/93/53/49/193935349.db2.gz GSHITTLZPVGSOS-FNNZQJQASA-N 0 0 438.597 4.796 10 0 IJAERN C[C@H]1CCCC[C@H]1NC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009836154 132329819 /nfs/dbraw/zinc/32/98/19/132329819.db2.gz CRSDGQNKTRVMNC-PFDOBSCMSA-N 0 0 448.350 4.886 10 0 IJAERN CCCOc1c(Cl)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCC ZINC000020932106 520297817 /nfs/dbraw/zinc/29/78/17/520297817.db2.gz IRSYFCMQCNHFNM-HXUWFJFHSA-N 0 0 430.932 4.794 10 0 IJAERN CCOC(=O)c1c(NC(=S)NC(=O)C=Cc2ccccc2)sc2c1CC[C@H](C)C2 ZINC000033921271 521413669 /nfs/dbraw/zinc/41/36/69/521413669.db2.gz XLKMQCWQDDQCJM-HCYCVZQXSA-N 0 0 428.579 4.576 10 0 IJAERN CCOC(=O)c1cccc2c1C(=O)[C@H](c1nccn1C)[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000091369095 521547341 /nfs/dbraw/zinc/54/73/41/521547341.db2.gz YQMPKXOVNKXSLT-RTBURBONSA-N 0 0 443.425 4.749 10 0 IJAERN COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1cncs1 ZINC000014992459 523741873 /nfs/dbraw/zinc/74/18/73/523741873.db2.gz CSIJKWMMVUPDTA-UHFFFAOYSA-N 0 0 447.560 4.964 10 0 IJAERN C[C@H](NC(=O)CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1)c1ccccc1 ZINC000035989580 524946940 /nfs/dbraw/zinc/94/69/40/524946940.db2.gz OIHGJRJBWOMDOV-FQEVSTJZSA-N 0 0 439.515 4.861 10 0 IJAERN COc1cccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CC(C)C)c1 ZINC000033256518 526069239 /nfs/dbraw/zinc/06/92/39/526069239.db2.gz GJVUTAFMLFTBCB-UHFFFAOYSA-N 0 0 428.945 4.655 10 0 IJAERN Fc1ccc(Nc2ncc3c(n2)CCN(Cc2ccc(Br)s2)C3)c(F)c1 ZINC000021639549 526355345 /nfs/dbraw/zinc/35/53/45/526355345.db2.gz CBUFSPORSMEPRK-UHFFFAOYSA-N 0 0 437.313 4.881 10 0 IJAERN CCOc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 ZINC000000855377 555571009 /nfs/dbraw/zinc/57/10/09/555571009.db2.gz RVUBNHGGARFQSZ-UHFFFAOYSA-N 0 0 429.567 4.737 10 0 IJAERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)Cc2cccs2)[C@H](C)C1 ZINC000034813500 555910416 /nfs/dbraw/zinc/91/04/16/555910416.db2.gz LHRMOSZWPQIQNX-QGZVFWFLSA-N 0 0 447.560 4.716 10 0 IJAERN O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 ZINC000011096919 556339007 /nfs/dbraw/zinc/33/90/07/556339007.db2.gz ANXSVPUXDDPPBR-UHFFFAOYSA-N 0 0 428.517 4.562 10 0 IJAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N3C[C@H](C)C[C@H](C)C3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020113743 556986792 /nfs/dbraw/zinc/98/67/92/556986792.db2.gz NIDHXYCNIMGZFS-NJLIDXMJSA-N 0 0 438.543 4.823 10 0 IJAERN COCCCNc1ncnc2sc(C(=O)NCc3cc4ccccc4s3)c(C)c21 ZINC000014953437 557172967 /nfs/dbraw/zinc/17/29/67/557172967.db2.gz MCSDKXTXTPIQKP-UHFFFAOYSA-N 0 0 426.567 4.593 10 0 IJAERN CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C ZINC000118912661 557404553 /nfs/dbraw/zinc/40/45/53/557404553.db2.gz NWOUTDZVRWQQMQ-VBMUZIKRSA-N 0 0 446.584 4.949 10 0 IJAERN Cc1ccc(-c2cccc(C[NH+]3CCC(n4nccc4NC(=O)c4cccnc4)CC3)c2)o1 ZINC000012090684 557527669 /nfs/dbraw/zinc/52/76/69/557527669.db2.gz JLOZXCDEADMLHQ-UHFFFAOYSA-N 0 0 441.535 4.936 10 0 IJAERN O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2N1 ZINC000008598188 562954177 /nfs/dbraw/zinc/95/41/77/562954177.db2.gz TWQVLHYNRXFJLF-UHFFFAOYSA-N 0 0 436.864 4.594 10 0 IJAERN CCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)n1 ZINC000023994046 563027290 /nfs/dbraw/zinc/02/72/90/563027290.db2.gz DYGPRBQAQKEKBA-UHFFFAOYSA-N 0 0 426.318 4.975 10 0 IJAERN O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000006296884 568882307 /nfs/dbraw/zinc/88/23/07/568882307.db2.gz LRTKIYSQMNQSDW-UHFFFAOYSA-N 0 0 442.949 4.902 10 0 IJAERN COc1ccc(Cl)cc1S(=O)(=O)N1CCc2nc(-c3ccc(C)cc3)sc2C1 ZINC000064660402 568942562 /nfs/dbraw/zinc/94/25/62/568942562.db2.gz PRYRJLCLHOCTBH-UHFFFAOYSA-N 0 0 434.970 4.528 10 0 IJAERN O=C(NCc1ccc2c(c1)OCO2)c1csc(COc2cc(Cl)ccc2Cl)n1 ZINC000036084663 568947813 /nfs/dbraw/zinc/94/78/13/568947813.db2.gz LBFFSYSZAJLXFJ-UHFFFAOYSA-N 0 0 437.304 4.688 10 0 IJAERN CC[C@@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccco1 ZINC000036114936 568955380 /nfs/dbraw/zinc/95/53/80/568955380.db2.gz FTPXQBSFNBNQQD-OAHLLOKOSA-N 0 0 430.526 4.773 10 0 IJAERN CCNC(=O)Nc1ccc(N(C)C)c(CN(Cc2cccc(F)c2)C(=O)C(C)(C)C)c1 ZINC000006722328 568963009 /nfs/dbraw/zinc/96/30/09/568963009.db2.gz MBOHVRKDPSMWHI-UHFFFAOYSA-N 0 0 428.552 4.608 10 0 IJAERN Cc1cccc(-c2noc(N3CCOCC3)c2CN(CC2CC2)C(=O)c2cccs2)c1 ZINC000036314370 568998356 /nfs/dbraw/zinc/99/83/56/568998356.db2.gz GCJSMFBQMLKCLZ-UHFFFAOYSA-N 0 0 437.565 4.601 10 0 IJAERN CC(=O)N1CCN(Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037400019 569194844 /nfs/dbraw/zinc/19/48/44/569194844.db2.gz KSQBBTZQCHYUSB-UHFFFAOYSA-N 0 0 442.947 4.673 10 0 IJAERN O=C(NCc1ccccn1)c1cc2sc(Br)cc2n1Cc1cccc(F)c1 ZINC000037541597 569199283 /nfs/dbraw/zinc/19/92/83/569199283.db2.gz SCCWHWONCPCYAL-UHFFFAOYSA-N 0 0 444.329 4.978 10 0 IJAERN CC(C)NC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccccc2)c1 ZINC000037600788 569202266 /nfs/dbraw/zinc/20/22/66/569202266.db2.gz YCSLKLOUWYRRTJ-UHFFFAOYSA-N 0 0 433.527 4.809 10 0 IJAERN Cc1ccc(Cn2c3nnc(-c4ccc(Br)cc4)n3c3ccccc3c2=O)cc1 ZINC000009252085 569294795 /nfs/dbraw/zinc/29/47/95/569294795.db2.gz OUISQDFHTJURJX-UHFFFAOYSA-N 0 0 445.320 4.830 10 0 IJAERN CCN(CC)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(C)c2-c2ccc(OC)cc2)cc1 ZINC000025148205 569587264 /nfs/dbraw/zinc/58/72/64/569587264.db2.gz JFAZARBNZJVNFL-UHFFFAOYSA-N 0 0 445.523 4.697 10 0 IJAERN CCCOc1c(Cl)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCC ZINC000020932100 520297208 /nfs/dbraw/zinc/29/72/08/520297208.db2.gz IRSYFCMQCNHFNM-FQEVSTJZSA-N 0 0 430.932 4.794 10 0 IJAERN CCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(=O)Cc1cccs1 ZINC000035317875 520318398 /nfs/dbraw/zinc/31/83/98/520318398.db2.gz IMZHBNBNKZZSOD-DEOSSOPVSA-N 0 0 438.618 4.683 10 0 IJAERN CCCOc1ccc(Br)cc1C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020929423 520325777 /nfs/dbraw/zinc/32/57/77/520325777.db2.gz OBUBQWGENJNADV-IBGZPJMESA-N 0 0 431.330 4.505 10 0 IJAERN CC[C@H](C)NC(=O)Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O ZINC000021353565 523976935 /nfs/dbraw/zinc/97/69/35/523976935.db2.gz GESAGODUGITBFN-ZDUSSCGKSA-N 0 0 441.553 4.766 10 0 IJAERN C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)N3CCc4ccccc4C3)c1)c1ccccc1O2 ZINC000020854724 525915270 /nfs/dbraw/zinc/91/52/70/525915270.db2.gz RRVRVMZBHIDYQK-YIXXDRMTSA-N 0 0 439.515 4.655 10 0 IJAERN Cc1nc(NC(=O)c2ccc(-n3cnnn3)cc2)sc1Cc1cc(Cl)ccc1Cl ZINC000036639848 526992300 /nfs/dbraw/zinc/99/23/00/526992300.db2.gz LIQCHPFCQXWQOB-UHFFFAOYSA-N 0 0 445.335 4.577 10 0 IJAERN O=C(C[C@@H](c1cccs1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1 ZINC000021530511 527098129 /nfs/dbraw/zinc/09/81/29/527098129.db2.gz XAFQVCXGNJDPDY-INIZCTEOSA-N 0 0 442.338 4.632 10 0 IJAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N3C[C@H](C)C[C@@H](C)C3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757216 536659355 /nfs/dbraw/zinc/65/93/55/536659355.db2.gz NIDHXYCNIMGZFS-IIZSORRHSA-N 0 0 438.543 4.823 10 0 IJAERN COc1cccc(Nc2nc(-c3ccccc3)ncc2C(=O)NCCc2cccs2)c1 ZINC000034922025 555932391 /nfs/dbraw/zinc/93/23/91/555932391.db2.gz RMLTWDLEXFVBOE-UHFFFAOYSA-N 0 0 430.533 4.930 10 0 IJAERN Cc1ccc(C(=O)N2CCCC2)c(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000034675767 556580669 /nfs/dbraw/zinc/58/06/69/556580669.db2.gz GBFGZIPAWCSPDK-UHFFFAOYSA-N 0 0 445.485 4.665 10 0 IJAERN Cc1cnc(C)c(-c2cccc3c2O[C@H](CNC(=O)c2ccc(-c4ccco4)cc2)C3)n1 ZINC000011881083 556668492 /nfs/dbraw/zinc/66/84/92/556668492.db2.gz FPMANOWLHYSOPF-NRFANRHFSA-N 0 0 425.488 4.754 10 0 IJAERN Cc1cnc(CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)cn1 ZINC000064158215 556823137 /nfs/dbraw/zinc/82/31/37/556823137.db2.gz ZZYICONMBHVJNB-UHFFFAOYSA-N 0 0 434.540 4.933 10 0 IJAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N3C[C@H](C)C[C@@H](C)C3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000169775864 557212017 /nfs/dbraw/zinc/21/20/17/557212017.db2.gz NIDHXYCNIMGZFS-MEROFXMNSA-N 0 0 438.543 4.823 10 0 IJAERN COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1 ZINC000003006409 562931506 /nfs/dbraw/zinc/93/15/06/562931506.db2.gz UXZVEGIFNXETTQ-XMMPIXPASA-N 0 0 447.531 4.839 10 0 IJAERN COc1cc(-c2noc3c2CCC[C@]3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 ZINC000096929937 563198621 /nfs/dbraw/zinc/19/86/21/563198621.db2.gz KIAJKLFNONPITC-DEOSSOPVSA-N 0 0 437.446 4.695 10 0 IJAERN COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1ccc2nonc2c1 ZINC000025158742 568645626 /nfs/dbraw/zinc/64/56/26/568645626.db2.gz LWDOXZBCQFNWSN-UHFFFAOYSA-N 0 0 438.443 4.904 10 0 IJAERN O=C(c1cc2sccc2n1CCOc1ccccc1)N1CCN(Cc2ccccc2)CC1 ZINC000037526189 569199109 /nfs/dbraw/zinc/19/91/09/569199109.db2.gz XSYAUBLVDOGNKX-UHFFFAOYSA-N 0 0 445.588 4.740 10 0 IJAERN CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1 ZINC000140557815 569254956 /nfs/dbraw/zinc/25/49/56/569254956.db2.gz VMVWGBILQKUTEF-XLIONFOSSA-N 0 0 429.488 4.974 10 0 IJAERN NC1=C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)C(=O)CN1CCc1ccccc1 ZINC000034770030 569587641 /nfs/dbraw/zinc/58/76/41/569587641.db2.gz LPVXJLHYHMTBGY-UHFFFAOYSA-N 0 0 429.467 4.584 10 0 IJAERN CCNC(=O)c1cnc2c(-c3ccc(OCC)c(OCC)c3)c(C)nn2c1-c1ccccc1 ZINC000021914009 519901829 /nfs/dbraw/zinc/90/18/29/519901829.db2.gz VKGNJMVAPQBDSL-UHFFFAOYSA-N 0 0 444.535 4.919 10 0 IJAERN CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1C)C(=O)Cc1cccs1 ZINC000035317878 520317698 /nfs/dbraw/zinc/31/76/98/520317698.db2.gz IMZHBNBNKZZSOD-XMMPIXPASA-N 0 0 438.618 4.683 10 0 IJAERN CCOc1ccc(CN(Cc2nc(C(=O)N[C@@H](C)CC)co2)Cc2ccc(F)cc2)cc1 ZINC000035705934 520967015 /nfs/dbraw/zinc/96/70/15/520967015.db2.gz SBEUFFCKIFNQRE-SFHVURJKSA-N 0 0 439.531 4.943 10 0 IJAERN COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cc1ccsc1)C2 ZINC000012162992 521898806 /nfs/dbraw/zinc/89/88/06/521898806.db2.gz NGUBTWIGIRRMFY-UHFFFAOYSA-N 0 0 430.529 4.936 10 0 IJAERN COc1cccc(C(=O)N(Cc2nccn2Cc2cccc(C(F)(F)F)c2)C2CC2)c1 ZINC000036017066 525794433 /nfs/dbraw/zinc/79/44/33/525794433.db2.gz VHBSAYYMJFLVCL-UHFFFAOYSA-N 0 0 429.442 4.764 10 0 IJAERN O=C(NCc1cccc(F)c1)[C@@H]1C[C@H](c2ccccc2)CN(C(=O)c2cccc(F)c2)C1 ZINC000034709685 526718976 /nfs/dbraw/zinc/71/89/76/526718976.db2.gz VCAIRNMPNLLAAZ-FCHUYYIVSA-N 0 0 434.486 4.527 10 0 IJAERN O=c1c2nccnc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccccc1 ZINC000020486855 527470669 /nfs/dbraw/zinc/47/06/69/527470669.db2.gz NCUSDMBLLGARLY-UHFFFAOYSA-N 0 0 428.439 4.546 10 0 IJAERN COc1cc(Cl)c(NC(=O)[C@@H]2CCCN(c3nccc4sccc43)C2)c(OC)c1 ZINC000033174339 556884290 /nfs/dbraw/zinc/88/42/90/556884290.db2.gz GBNWGYGKQBXELD-CYBMUJFWSA-N 0 0 431.945 4.822 10 0 IJAERN CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(F)c(F)c2)sc2c1CCCCC2 ZINC000020168477 556994324 /nfs/dbraw/zinc/99/43/24/556994324.db2.gz MBUAYKVXLGMOCD-UHFFFAOYSA-N 0 0 438.521 4.599 10 0 IJAERN FC(F)Oc1ccccc1[C@H]1CC(c2ccc(Br)s2)=Nc2ncnn21 ZINC000102799936 557390204 /nfs/dbraw/zinc/39/02/04/557390204.db2.gz YTJGKZYAOCOWAO-LLVKDONJSA-N 0 0 425.258 4.760 10 0 IJAERN Cc1nn(-c2ccccc2)c2c1[C@]1(c3ccccc3NC1=O)N1c3ccccc3SC1=N2 ZINC000002646152 562929132 /nfs/dbraw/zinc/92/91/32/562929132.db2.gz UYESYBCZQZJRPB-VWLOTQADSA-N 0 0 435.512 4.990 10 0 IJAERN O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccc(Cl)cc1)c1ccccc1 ZINC000026649235 563034617 /nfs/dbraw/zinc/03/46/17/563034617.db2.gz CJUAUFBZRVIDRJ-VHEBQXMUSA-N 0 0 447.760 4.846 10 0 IJAERN COc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C1CC1 ZINC000016486367 568910085 /nfs/dbraw/zinc/91/00/85/568910085.db2.gz HDYHVJLXDAGEEK-VWLOTQADSA-N 0 0 446.572 4.536 10 0 IJAERN COc1ccc(CNC(=O)CCc2c(-c3ccc(Cl)cc3)nc3ccccn32)c(OC)c1 ZINC000065061182 569096366 /nfs/dbraw/zinc/09/63/66/569096366.db2.gz XWEZADLNJABBET-UHFFFAOYSA-N 0 0 449.938 4.921 10 0 IJAERN C[C@@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)/C=C/c1ccccc1 ZINC000037356047 569171247 /nfs/dbraw/zinc/17/12/47/569171247.db2.gz WLLFKAMODMUIGN-IENJSVCTSA-N 0 0 434.927 4.673 10 0 IJAERN COc1ccc([C@@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1 ZINC000049180745 291391848 /nfs/dbraw/zinc/39/18/48/291391848.db2.gz CPWPNTRWIIAFEG-DOEKTCAHSA-N 0 0 449.547 4.809 10 0 biogenic IJAERN CC(C)(C)CC(=O)N(CCc1nc(-c2ccc3c(c2)OCO3)no1)CCc1ccccc1 ZINC000096276051 193951954 /nfs/dbraw/zinc/95/19/54/193951954.db2.gz OPXLAAIZDIOKHY-UHFFFAOYSA-N 0 0 435.524 4.515 10 0 IJAERN Cc1ccc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1Cl ZINC000009114913 132303454 /nfs/dbraw/zinc/30/34/54/132303454.db2.gz VMSNSGUZLGYJHR-QFIPXVFZSA-N 0 0 435.911 4.929 10 0 IJAERN CC(C)OCCCn1c2nnc(-c3ccc(C(F)(F)F)cc3)n2c2ccccc2c1=O ZINC000020483993 519765024 /nfs/dbraw/zinc/76/50/24/519765024.db2.gz BEMMWRWQSFBBRS-UHFFFAOYSA-N 0 0 430.430 4.545 10 0 IJAERN CCN(CC)C(=O)c1sc(NC(=O)/C=C\c2cccs2)c(C(=O)OC(C)C)c1C ZINC000033288664 520566219 /nfs/dbraw/zinc/56/62/19/520566219.db2.gz RDOGQCYQRMMJPK-KHPPLWFESA-N 0 0 434.583 4.817 10 0 IJAERN CCOC(=O)c1ccc(NC(=O)c2ccc(N3CCSc4ncccc43)s2)cc1 ZINC000020995884 521515406 /nfs/dbraw/zinc/51/54/06/521515406.db2.gz CUNNTRUNCDZFDG-UHFFFAOYSA-N 0 0 425.535 4.816 10 0 IJAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3cccc(C)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658203 522175046 /nfs/dbraw/zinc/17/50/46/522175046.db2.gz QIRUMHJGTYYNGQ-OAHLLOKOSA-N 0 0 437.590 4.935 10 0 IJAERN COCC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000035980409 522734728 /nfs/dbraw/zinc/73/47/28/522734728.db2.gz FAICUINNFCFMRD-UHFFFAOYSA-N 0 0 439.943 4.918 10 0 IJAERN COC(=O)[C@H](c1ccc(F)cc1Cl)[C@@H]1C=C[C@H](NC(=O)/C(C)=C/c2ccccc2)C1 ZINC000022640717 523938514 /nfs/dbraw/zinc/93/85/14/523938514.db2.gz TWXXMGQBUPYTAU-WBONNBIPSA-N 0 0 427.903 4.900 10 0 IJAERN Cc1ccc(Cl)cc1N1CC[NH+](CCCNc2cc(C(=O)[O-])c3ccccc3n2)CC1 ZINC000021650898 524735534 /nfs/dbraw/zinc/73/55/34/524735534.db2.gz AWAVCLVATOVRNH-UHFFFAOYSA-N 0 0 438.959 4.519 10 0 IJAERN COc1ccc(S(=O)(=O)n2c3ccccc3nc2SCc2c(F)cccc2F)cc1 ZINC000006180962 525095118 /nfs/dbraw/zinc/09/51/18/525095118.db2.gz ZELNNFXRAFGVCP-UHFFFAOYSA-N 0 0 446.500 4.852 10 0 IJAERN Cc1c2ccc(C)cc2oc1C(=O)N1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 ZINC000020785441 525963747 /nfs/dbraw/zinc/96/37/47/525963747.db2.gz IEXZDXJGQNDSHL-FQEVSTJZSA-N 0 0 435.543 4.616 10 0 IJAERN O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1ccc(OC(F)F)cc1)CCO2 ZINC000012165569 526298492 /nfs/dbraw/zinc/29/84/92/526298492.db2.gz AESQZIKUIALSPN-HSZRJFAPSA-N 0 0 425.475 4.959 10 0 IJAERN O=C(c1ccc(F)cc1)N(Cc1nccn1Cc1cccc(Cl)c1)C[C@@H]1CCCO1 ZINC000035964580 526688013 /nfs/dbraw/zinc/68/80/13/526688013.db2.gz RSCKBABKEZRYNS-NRFANRHFSA-N 0 0 427.907 4.545 10 0 IJAERN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1 ZINC000035502570 526700416 /nfs/dbraw/zinc/70/04/16/526700416.db2.gz UPEBFNVSAQBJDS-UHFFFAOYSA-N 0 0 442.450 4.685 10 0 IJAERN Cn1cc([C@H](CC(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000035891675 527312988 /nfs/dbraw/zinc/31/29/88/527312988.db2.gz YSKCEOYEVOECEO-JOCHJYFZSA-N 0 0 426.516 4.788 10 0 IJAERN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1=O ZINC000010461812 556335213 /nfs/dbraw/zinc/33/52/13/556335213.db2.gz ZTNUCXLJEOXIBD-INIZCTEOSA-N 0 0 447.457 4.545 10 0 IJAERN COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccccc4)oc3C)c2C)cc1Cl ZINC000064967487 556513310 /nfs/dbraw/zinc/51/33/10/556513310.db2.gz LOVMTZCYQNBLQB-UHFFFAOYSA-N 0 0 437.887 4.513 10 0 IJAERN CC(C)Oc1ccc2c(c1)CCc1c3c(c4ccccc4n3CCO)c3c(c1-2)C(=O)NC3 ZINC000033970297 556570489 /nfs/dbraw/zinc/57/04/89/556570489.db2.gz HSWWFIPPMAFLPH-UHFFFAOYSA-N 0 0 426.516 4.583 10 0 in-vivo IJAERN O=C(NCc1cccc(F)c1)[C@H]1C[C@@H](c2ccccc2)CN(C(=O)c2cccc(F)c2)C1 ZINC000034709682 556581202 /nfs/dbraw/zinc/58/12/02/556581202.db2.gz VCAIRNMPNLLAAZ-YADHBBJMSA-N 0 0 434.486 4.527 10 0 IJAERN Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(F)cc2)cc1Cl ZINC000017099898 556665191 /nfs/dbraw/zinc/66/51/91/556665191.db2.gz DHRQNSYOMLQUCI-UHFFFAOYSA-N 0 0 435.996 4.709 10 0 IJAERN Cc1ccc(COc2ccccc2/C=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)cc1 ZINC000048513330 556700237 /nfs/dbraw/zinc/70/02/37/556700237.db2.gz NGVOUMUWVKXHBE-HAHDFKILSA-N 0 0 439.540 4.562 10 0 IJAERN CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C ZINC000118912660 557404562 /nfs/dbraw/zinc/40/45/62/557404562.db2.gz NWOUTDZVRWQQMQ-JXXRSRFOSA-N 0 0 446.584 4.949 10 0 IJAERN COc1cc([C@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC ZINC000004098808 560196125 /nfs/dbraw/zinc/19/61/25/560196125.db2.gz ZPINJJOPURFFNV-WJWAULOUSA-N 0 0 432.513 4.823 10 0 in-vitro IJAERN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253591398 568643841 /nfs/dbraw/zinc/64/38/41/568643841.db2.gz QOLRLLFJMZLYQJ-PKSQXDPGSA-N 0 0 430.629 4.973 10 0 IJAERN Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)s1 ZINC000008912640 569166372 /nfs/dbraw/zinc/16/63/72/569166372.db2.gz NHKNEJKEMLEGQV-UHFFFAOYSA-N 0 0 429.977 4.763 10 0 IJAERN CO[C@@H]1OC[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000017419032 569225903 /nfs/dbraw/zinc/22/59/03/569225903.db2.gz CVWJHEJDZRHTCM-YYGZZXRFSA-N 0 0 434.532 4.745 10 0 IJAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccnc1Br ZINC000048545772 569258188 /nfs/dbraw/zinc/25/81/88/569258188.db2.gz ALAFPVLFNLIJRP-UHFFFAOYSA-N 0 0 429.358 4.817 10 0 IJAERN CC(C)C(=O)NCc1csc(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1 ZINC000096372587 569397920 /nfs/dbraw/zinc/39/79/20/569397920.db2.gz QNRRWWNSUXTYGW-UHFFFAOYSA-N 0 0 427.614 4.733 10 0 IJAERN O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1ccc(OCc2ccccc2)cc1 ZINC000009500627 569541560 /nfs/dbraw/zinc/54/15/60/569541560.db2.gz XEDWGBYYHMYLND-UHFFFAOYSA-N 0 0 434.499 4.930 10 0 IJAERN O=C(c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCN(c2ccccc2)CC1 ZINC000002937948 132259343 /nfs/dbraw/zinc/25/93/43/132259343.db2.gz AQNQUAOIVHJQGS-UHFFFAOYSA-N 0 0 443.934 4.607 10 0 IJAERN COc1cccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2C)C(=O)CS3)c1 ZINC000003038884 132260816 /nfs/dbraw/zinc/26/08/16/132260816.db2.gz VSFNDWSAVHDQQR-UHFFFAOYSA-N 0 0 432.545 4.573 10 0 IJAERN C[C@H]1CCCC[C@@H]1NC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009836152 132329738 /nfs/dbraw/zinc/32/97/38/132329738.db2.gz CRSDGQNKTRVMNC-KVYZTJHFSA-N 0 0 448.350 4.886 10 0 IJAERN O=C(CCCNC(=O)c1ccc2nccnc2c1)N1c2ccccc2Sc2ccccc21 ZINC000013512726 132349106 /nfs/dbraw/zinc/34/91/06/132349106.db2.gz PRHOQFXJDKRFMJ-UHFFFAOYSA-N 0 0 440.528 4.969 10 0 IJAERN CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)/C=C/c1ccccc1 ZINC000035829828 519636088 /nfs/dbraw/zinc/63/60/88/519636088.db2.gz IKDCIJIICUUNFT-DEIPZHPTSA-N 0 0 445.538 4.509 10 0 IJAERN CC(C)CCNC(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c21 ZINC000014882284 519661764 /nfs/dbraw/zinc/66/17/64/519661764.db2.gz LZXMRKQBPLRSOG-NRFANRHFSA-N 0 0 440.588 4.720 10 0 IJAERN CC(C)c1nc2sc3c(c2c(N2CCN(C(=O)Cc4ccccc4)CC2)n1)CC[C@@H](C)C3 ZINC000035865748 519872581 /nfs/dbraw/zinc/87/25/81/519872581.db2.gz AYCSATNMWLWHJX-GOSISDBHSA-N 0 0 448.636 4.831 10 0 IJAERN COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccc(F)cc2)cc1 ZINC000023434239 523897546 /nfs/dbraw/zinc/89/75/46/523897546.db2.gz KFTXZTSJJNQXSX-SANMLTNESA-N 0 0 435.495 4.568 10 0 IJAERN O=C(Nc1ccc2c(c1)CN(CCc1ccc(F)cc1)C(=O)CO2)OCc1ccccc1 ZINC000035909461 527279124 /nfs/dbraw/zinc/27/91/24/527279124.db2.gz HVSXJXGGVIKEJM-UHFFFAOYSA-N 0 0 434.467 4.538 10 0 IJAERN [NH3+][C@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl ZINC000021301621 527383907 /nfs/dbraw/zinc/38/39/07/527383907.db2.gz NOFAPHVIBWLHAO-VWNXMTODSA-N 0 0 435.907 4.581 10 0 IJAERN O=C(NC1CC1)c1cccc(CSc2nc(-c3ccccc3)cc(N3CCCC3)n2)c1 ZINC000036038645 527495202 /nfs/dbraw/zinc/49/52/02/527495202.db2.gz YSMFMIWKYPSDLM-UHFFFAOYSA-N 0 0 430.577 4.928 10 0 IJAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N3C[C@@H](C)C[C@H](C)C3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757215 536658623 /nfs/dbraw/zinc/65/86/23/536658623.db2.gz NIDHXYCNIMGZFS-WBEAWWQJSA-N 0 0 438.543 4.823 10 0 IJAERN O=C(NCc1ccncc1)c1csc(-c2cccc(OCc3c(F)cccc3F)c2)n1 ZINC000034712865 555826109 /nfs/dbraw/zinc/82/61/09/555826109.db2.gz DDSICMXQOVBHAT-UHFFFAOYSA-N 0 0 437.471 4.992 10 0 IJAERN CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccc(Br)cc21 ZINC000003108675 555888024 /nfs/dbraw/zinc/88/80/24/555888024.db2.gz FPPIIQDHKMYJSF-UHFFFAOYSA-N 0 0 446.297 4.867 10 0 IJAERN O=c1/c(=C/c2cccc(OCc3ccccc3)c2)sc2nc(-c3ccccc3Cl)nn12 ZINC000040004582 556633527 /nfs/dbraw/zinc/63/35/27/556633527.db2.gz BVYVWBJIMYVNNI-STZFKDTASA-N 0 0 445.931 4.598 10 0 IJAERN CCCCOCCOCC(=O)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1 ZINC000023320888 557232195 /nfs/dbraw/zinc/23/21/95/557232195.db2.gz YBOJGYUSAFMERR-UHFFFAOYSA-N 0 0 449.595 4.624 10 0 IJAERN FC(F)Oc1ccccc1[C@@H]1CC(c2ccc(Br)s2)=Nc2ncnn21 ZINC000102799934 557390068 /nfs/dbraw/zinc/39/00/68/557390068.db2.gz YTJGKZYAOCOWAO-NSHDSACASA-N 0 0 425.258 4.760 10 0 IJAERN O=C(Nc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)c2ccc(Cl)cc2C1=O ZINC000000608343 562918874 /nfs/dbraw/zinc/91/88/74/562918874.db2.gz ANOGOQXCGBMIJV-UHFFFAOYSA-N 0 0 432.712 4.732 10 0 in-man IJAERN COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(=O)C=C(C)C ZINC000013572686 562994370 /nfs/dbraw/zinc/99/43/70/562994370.db2.gz YJGBOQUCAJWEGE-UHFFFAOYSA-N 0 0 434.400 4.572 10 0 IJAERN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000013664150 562999902 /nfs/dbraw/zinc/99/99/02/562999902.db2.gz ZINRXTSRQYUGGF-UHFFFAOYSA-N 0 0 427.430 4.517 10 0 IJAERN Cc1cc2c(cc1CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)OCO2 ZINC000036286979 563092572 /nfs/dbraw/zinc/09/25/72/563092572.db2.gz VSCFNMVKECXBMF-UHFFFAOYSA-N 0 0 436.502 4.909 10 0 IJAERN COc1ccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)cc1 ZINC000066138514 563159534 /nfs/dbraw/zinc/15/95/34/563159534.db2.gz MZNVLJPQBQLFSE-UHFFFAOYSA-N 0 0 432.505 4.829 10 0 IJAERN C[C@H](NC(=O)c1ccccc1N1CCC(NC(=O)c2cccs2)CC1)c1ccccc1 ZINC000037525054 569198969 /nfs/dbraw/zinc/19/89/69/569198969.db2.gz BUONDDWCURWUCJ-SFHVURJKSA-N 0 0 433.577 4.638 10 0 IJAERN O=C(/C=C/c1c2c(ccc1Br)OCO2)Nc1cccc(Br)c1 ZINC000048545690 569258230 /nfs/dbraw/zinc/25/82/30/569258230.db2.gz YHVGLGFUSRRITM-QPJJXVBHSA-N 0 0 425.076 4.592 10 0 IJAERN O=C(Nc1ccc(NC(=O)c2nc3ccccc3c(OCC3CC3)n2)cc1)c1ccco1 ZINC000095468794 569371403 /nfs/dbraw/zinc/37/14/03/569371403.db2.gz VYAYDAZBFKUQRI-UHFFFAOYSA-N 0 0 428.448 4.516 10 0 IJAERN COc1ccc([C@@H](C)NC(=O)c2sc(NCCc3ccccc3)nc2C)cc1OC ZINC000071326505 569574840 /nfs/dbraw/zinc/57/48/40/569574840.db2.gz SJBIUTOKEGHOAM-OAHLLOKOSA-N 0 0 425.554 4.614 10 0 IJAERN CC(C)C(=O)N1CCc2ccc(OCC(=O)NCc3ccccc3)cc2[C@H]1c1ccccc1 ZINC000037282310 569586854 /nfs/dbraw/zinc/58/68/54/569586854.db2.gz SCCLYMRILNWFII-HHHXNRCGSA-N 0 0 442.559 4.512 10 0 IJAERN CCOc1cc(Br)cc(C[C@H]2C(=O)Nc3ccc(Br)cc32)c1O ZINC000015017107 520651256 /nfs/dbraw/zinc/65/12/56/520651256.db2.gz QONWRQRHCWMOMN-CYBMUJFWSA-N 0 0 441.119 4.594 10 0 IJAERN CCOC(=O)N1CCN(C(=O)C[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)CC1 ZINC000035908432 520945392 /nfs/dbraw/zinc/94/53/92/520945392.db2.gz MFZPAKZIUWDZFY-LJQANCHMSA-N 0 0 439.943 4.644 10 0 IJAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1ccc(C)cc1 ZINC000035362199 521540978 /nfs/dbraw/zinc/54/09/78/521540978.db2.gz AGHJBBBPTRXZGD-AREMUKBSSA-N 0 0 444.579 4.981 10 0 IJAERN CCOC(=O)c1cccc2c1C(=O)[C@@H](c1nccn1C)[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000091369098 521548186 /nfs/dbraw/zinc/54/81/86/521548186.db2.gz YQMPKXOVNKXSLT-RBUKOAKNSA-N 0 0 443.425 4.749 10 0 IJAERN Cc1cccc(-n2nc(C(=O)NCCc3c[nH]c4ccccc34)nc2CCc2ccccc2)c1 ZINC000034911705 524146693 /nfs/dbraw/zinc/14/66/93/524146693.db2.gz VBCILFGYXJWYHG-UHFFFAOYSA-N 0 0 449.558 4.815 10 0 IJAERN O=C(NCCc1ccccc1)[C@@H]1CC[C@H](c2ccccc2)N(C(=O)c2ccccc2F)C1 ZINC000037545516 526425344 /nfs/dbraw/zinc/42/53/44/526425344.db2.gz YZEOTFIOKIIMSC-RCZVLFRGSA-N 0 0 430.523 4.778 10 0 IJAERN O=C(NCCc1ccccc1)[C@@H]1CC[C@@H](c2ccccc2)N(C(=O)c2ccccc2F)C1 ZINC000037545518 526425626 /nfs/dbraw/zinc/42/56/26/526425626.db2.gz YZEOTFIOKIIMSC-RDGATRHJSA-N 0 0 430.523 4.778 10 0 IJAERN Cc1oc(-c2cccc(NC(=O)c3ccccc3)c2)nc1CNC(=O)Cc1ccsc1 ZINC000012190690 526735649 /nfs/dbraw/zinc/73/56/49/526735649.db2.gz KTTRWSQZEVQWPV-UHFFFAOYSA-N 0 0 431.517 4.823 10 0 IJAERN O=C(Nc1ccc2ccccc2c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1 ZINC000012656769 527296046 /nfs/dbraw/zinc/29/60/46/527296046.db2.gz CVAVBGGSBZYRIH-NDENLUEZSA-N 0 0 426.428 4.571 10 0 IJAERN CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4cccc(C(F)(F)F)c4)n3)ccc2O1 ZINC000001038603 555609087 /nfs/dbraw/zinc/60/90/87/555609087.db2.gz NSVWDQLZYYJSFI-UHFFFAOYSA-N 0 0 436.455 4.910 10 0 IJAERN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000102258038 557316675 /nfs/dbraw/zinc/31/66/75/557316675.db2.gz RSCNSGULJIKXJN-QFIPXVFZSA-N 0 0 439.581 4.570 10 0 IJAERN Cc1nnc(-c2cc(C3CC3)n(-c3cccc(C(=O)NCCCCc4ccccc4)c3)n2)o1 ZINC000023451023 557357150 /nfs/dbraw/zinc/35/71/50/557357150.db2.gz SNKZXCGDWMMURC-UHFFFAOYSA-N 0 0 441.535 4.861 10 0 IJAERN COc1cccc(-c2c[nH]c(-c3cccc(CNC(=O)c4cc(Cl)nc(OC)c4)c3)n2)c1 ZINC000023456609 557362699 /nfs/dbraw/zinc/36/26/99/557362699.db2.gz DMNHDCUXVOGZTQ-UHFFFAOYSA-N 0 0 448.910 4.739 10 0 IJAERN Cc1noc(C)c1C(=O)NC[C@H]1Cc2cc(C)cc(-c3ccc4nc(C)ccc4c3)c2O1 ZINC000012024200 557523755 /nfs/dbraw/zinc/52/37/55/557523755.db2.gz ZCSWKPJEMYXYGQ-OAQYLSRUSA-N 0 0 427.504 4.857 10 0 IJAERN COc1ccc([C@H]2c3c4ccccc4n(C)c3C(=O)N2CC(=O)Nc2ccccc2F)cc1 ZINC000008594080 562952990 /nfs/dbraw/zinc/95/29/90/562952990.db2.gz QOABOTCUCDTFQR-DEOSSOPVSA-N 0 0 443.478 4.510 10 0 IJAERN C[C@H](Cc1ccccc1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ccccc1O ZINC000043013031 563116533 /nfs/dbraw/zinc/11/65/33/563116533.db2.gz KLURSWGCQQKDCT-CQSZACIVSA-N 0 0 425.410 4.987 10 0 IJAERN Cc1cccc(-n2nc3nc(NCc4cccnc4)nc(-c4cccc(F)c4)c3c2N)c1 ZINC000037359796 569181448 /nfs/dbraw/zinc/18/14/48/569181448.db2.gz KGUDZOOKYJCXHN-UHFFFAOYSA-N 0 0 425.471 4.519 10 0 IJAERN COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)c1nc(-c2ccc(C)cc2)cs1 ZINC000037439487 569196471 /nfs/dbraw/zinc/19/64/71/569196471.db2.gz IMAJAAHSLVGIOA-IBGZPJMESA-N 0 0 437.565 4.560 10 0 IJAERN C[C@@H](NC(=O)c1ccccc1N1CCC(NC(=O)c2cccs2)CC1)c1ccccc1 ZINC000037525055 569199007 /nfs/dbraw/zinc/19/90/07/569199007.db2.gz BUONDDWCURWUCJ-GOSISDBHSA-N 0 0 433.577 4.638 10 0 IJAERN CC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035752638 519819977 /nfs/dbraw/zinc/81/99/77/519819977.db2.gz RJJPXXPNHLIMKY-INIZCTEOSA-N 0 0 448.470 4.617 10 0 IJAERN CCOC(=O)[C@H]1CCCN(C(=O)C[C@@H](c2cn(C)c3ccccc23)c2ccc(C)cc2)C1 ZINC000035891636 521289244 /nfs/dbraw/zinc/28/92/44/521289244.db2.gz VRKXUWJEJIEFNI-JTHBVZDNSA-N 0 0 432.564 4.810 10 0 IJAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C)cc1)C(=O)Nc1cccc(F)c1 ZINC000035471432 521539765 /nfs/dbraw/zinc/53/97/65/521539765.db2.gz YBADUQMALAUGHY-VWLOTQADSA-N 0 0 448.542 4.811 10 0 IJAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O ZINC000021353558 522174989 /nfs/dbraw/zinc/17/49/89/522174989.db2.gz GESAGODUGITBFN-CYBMUJFWSA-N 0 0 441.553 4.766 10 0 IJAERN COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H]1O[C@@H]2[C@H](C)[C@@H]1C ZINC000238743929 522993300 /nfs/dbraw/zinc/99/33/00/522993300.db2.gz RRQAIPQPPCAEHD-JARDSOJUSA-N 0 0 430.497 4.803 10 0 biogenic IJAERN CCc1cc(Sc2ccccc2NC(=O)COc2ccc(Cl)cc2)n2ncnc2n1 ZINC000033257074 523842296 /nfs/dbraw/zinc/84/22/96/523842296.db2.gz QOLHJYMTNJUYLZ-UHFFFAOYSA-N 0 0 439.928 4.509 10 0 IJAERN Cc1ccc(CSc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000032985536 524651850 /nfs/dbraw/zinc/65/18/50/524651850.db2.gz MBOANAWSAJITNZ-UHFFFAOYSA-N 0 0 426.545 4.888 10 0 IJAERN COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1n[nH]c2c1CCCC2 ZINC000012431610 524763829 /nfs/dbraw/zinc/76/38/29/524763829.db2.gz UXBGOQZVPCSFAH-RUZDIDTESA-N 0 0 426.520 4.566 10 0 IJAERN CN(Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000014880744 556453441 /nfs/dbraw/zinc/45/34/41/556453441.db2.gz HTAWMWDEORACLJ-JOCHJYFZSA-N 0 0 441.641 4.973 10 0 IJAERN CCCCCc1ccc(C(=O)N(CC(=O)N(CCOC)Cc2ccc(C)o2)C(C)C)cc1 ZINC000033709139 557349895 /nfs/dbraw/zinc/34/98/95/557349895.db2.gz XWTBSPNRRDMKOV-UHFFFAOYSA-N 0 0 442.600 4.847 10 0 IJAERN CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21 ZINC000008690167 562963109 /nfs/dbraw/zinc/96/31/09/562963109.db2.gz JSFJGQDDHVRIDM-UHFFFAOYSA-N 0 0 448.577 4.916 10 0 IJAERN CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013823642 563010316 /nfs/dbraw/zinc/01/03/16/563010316.db2.gz HPHOQTPUEWOTNY-UHFFFAOYSA-N 0 0 436.947 4.921 10 0 IJAERN O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000034766972 563087088 /nfs/dbraw/zinc/08/70/88/563087088.db2.gz QLSPOFGIYOANEW-UHFFFAOYSA-N 0 0 449.359 4.767 10 0 IJAERN N=C1N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21 ZINC000095571754 563184610 /nfs/dbraw/zinc/18/46/10/563184610.db2.gz KJPBADHCKFUMIL-HSZRJFAPSA-N 0 0 449.411 4.707 10 0 IJAERN CC1CCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2C(=O)NC2CC2)CC1 ZINC000035723106 568908226 /nfs/dbraw/zinc/90/82/26/568908226.db2.gz IDWKAHVPMRJLPP-UHFFFAOYSA-N 0 0 428.483 4.737 10 0 IJAERN CN(C(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)cc1)C1CCCCC1 ZINC000064999550 569086147 /nfs/dbraw/zinc/08/61/47/569086147.db2.gz HLHONDQDKZBLQQ-UHFFFAOYSA-N 0 0 432.611 4.604 10 0 IJAERN CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)cc2)cc1 ZINC000036410591 569257709 /nfs/dbraw/zinc/25/77/09/569257709.db2.gz XORVAHQXRDLSFT-DEOSSOPVSA-N 0 0 445.519 4.786 10 0 in-vitro IJAERN O=C(Cn1c2ccccc2sc1=NC(=O)c1ccccc1)c1ccccc1OC(F)F ZINC000048554585 569258457 /nfs/dbraw/zinc/25/84/57/569258457.db2.gz ZSJLOUBFJMACSP-RWEWTDSWSA-N 0 0 438.455 4.928 10 0 IJAERN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@@H]1c2ccccc2CC[C@@H]1n1ccnc1 ZINC000078975662 569321071 /nfs/dbraw/zinc/32/10/71/569321071.db2.gz VITAGKIYMGGHKK-BJKOFHAPSA-N 0 0 440.551 4.745 10 0 IJAERN Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N1CCN(c2ccc(C)cc2)CC1 ZINC000071326455 569574850 /nfs/dbraw/zinc/57/48/50/569574850.db2.gz DYPHUYRDFPAVKN-UHFFFAOYSA-N 0 0 427.961 4.514 10 0 IJAERN O=C(c1csc(-c2ccccc2OCc2ccccc2C(F)(F)F)n1)N1CCOCC1 ZINC000034714479 569587525 /nfs/dbraw/zinc/58/75/25/569587525.db2.gz IJMKLUKKHRQDNZ-UHFFFAOYSA-N 0 0 448.466 4.880 10 0 IJAERN COc1ccc([C@@]2(O)c3c(ccc4c3O[C@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1 ZINC000038216949 291391792 /nfs/dbraw/zinc/39/17/92/291391792.db2.gz CPWPNTRWIIAFEG-WYMJOSIYSA-N 0 0 449.547 4.809 10 0 biogenic IJAERN COc1[nH]c(CC=C(C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@]2(C)O[C@@H]2C)c(C)c(=O)c1OC ZINC000014655920 291392244 /nfs/dbraw/zinc/39/22/44/291392244.db2.gz CEBWOMXCEYSUQN-FHHFHSCYSA-N 0 0 431.573 4.669 10 0 biogenic IJAERN CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3OC)n2CC)cc1 ZINC000006198752 193892128 /nfs/dbraw/zinc/89/21/28/193892128.db2.gz MPONFSNGAAKZMK-FCQUAONHSA-N 0 0 445.610 4.508 10 0 IJAERN CC(C)Cc1nn(C)c(=O)c2c1cn(Cc1cccc3ccccc31)c2SCCCO ZINC000014977640 519462487 /nfs/dbraw/zinc/46/24/87/519462487.db2.gz VDAVMXLEMHVXOG-UHFFFAOYSA-N 0 0 435.593 4.610 10 0 in-vitro IJAERN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)/C=C/c1ccccc1 ZINC000035829829 519635854 /nfs/dbraw/zinc/63/58/54/519635854.db2.gz IKDCIJIICUUNFT-FQFCXHBISA-N 0 0 445.538 4.509 10 0 IJAERN CCCCNC(=O)[C@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042231 520679954 /nfs/dbraw/zinc/67/99/54/520679954.db2.gz YPPFNIYPMLOCMN-SFTDATJTSA-N 0 0 432.486 4.786 10 0 IJAERN CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C(=O)OC)nc32)CC1 ZINC000022062242 520922692 /nfs/dbraw/zinc/92/26/92/520922692.db2.gz QCAINJLOQVFTKT-UHFFFAOYSA-N 0 0 440.927 4.674 10 0 in-vitro IJAERN CCOc1ccc2[nH]c(SCC(=O)N(c3c(C)cccc3C)[C@H](C)COC)nc2c1 ZINC000035167668 521308688 /nfs/dbraw/zinc/30/86/88/521308688.db2.gz USPCRIAGZKJOHY-QGZVFWFLSA-N 0 0 427.570 4.739 10 0 IJAERN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)C=Cc1ccc(Br)cc1 ZINC000033307177 521388570 /nfs/dbraw/zinc/38/85/70/521388570.db2.gz UYEWITSQYPDSGV-YFHOEESVSA-N 0 0 436.327 4.850 10 0 IJAERN COCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C(C)=O ZINC000035975332 523738092 /nfs/dbraw/zinc/73/80/92/523738092.db2.gz NWBCXRKTNUNJDR-UHFFFAOYSA-N 0 0 443.931 4.630 10 0 IJAERN COCCN(Cc1nccn1Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(OC)c1 ZINC000035979629 523778731 /nfs/dbraw/zinc/77/87/31/523778731.db2.gz OQFXZVORMONVRY-UHFFFAOYSA-N 0 0 448.350 4.536 10 0 IJAERN COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc5ccccc54)CC[C@@H]32)cc1 ZINC000012099619 523945476 /nfs/dbraw/zinc/94/54/76/523945476.db2.gz XOSJDWACYNUGQJ-GJZUVCINSA-N 0 0 442.559 4.544 10 0 IJAERN COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)C(C)C)C2CC2)OCO4)c1 ZINC000012181705 524795544 /nfs/dbraw/zinc/79/55/44/524795544.db2.gz GHZJFAJABTWFRQ-UHFFFAOYSA-N 0 0 448.519 4.795 10 0 IJAERN COc1cccc(C(=O)N2CCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1 ZINC000035769140 525804588 /nfs/dbraw/zinc/80/45/88/525804588.db2.gz HHQPKJSNOFMOQV-UHFFFAOYSA-N 0 0 430.552 4.546 10 0 IJAERN Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@@H](C)c1ccccc1 ZINC000012099070 526743108 /nfs/dbraw/zinc/74/31/08/526743108.db2.gz POJHFCJPYNYYBJ-KRWDZBQOSA-N 0 0 440.503 4.717 10 0 IJAERN Cc1occc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(CC(C)C)cc1)C2 ZINC000012243538 526809901 /nfs/dbraw/zinc/80/99/01/526809901.db2.gz BBGIIBRINDDXKU-UHFFFAOYSA-N 0 0 445.563 4.618 10 0 IJAERN O=C(NCc1nc2ccc(Cl)cc2c(NC2CCCC2)n1)c1ccccc1-c1ncc[nH]1 ZINC000012151151 526821985 /nfs/dbraw/zinc/82/19/85/526821985.db2.gz PQBPRVFBCNUCCE-UHFFFAOYSA-N 0 0 446.942 4.958 10 0 IJAERN Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCc1c[nH]c2ccccc12 ZINC000035376338 526844182 /nfs/dbraw/zinc/84/41/82/526844182.db2.gz SSOUDYRLMDKWHH-UHFFFAOYSA-N 0 0 430.327 4.928 10 0 IJAERN O=C(c1cnc(-c2ccccc2)nc1N1CCC(Cc2ccccc2)CC1)N1CCCC1 ZINC000036001304 526869903 /nfs/dbraw/zinc/86/99/03/526869903.db2.gz ROKKJQVAPXECAB-UHFFFAOYSA-N 0 0 426.564 4.839 10 0 IJAERN O=C(COc1ccccc1)Nc1ccccc1[C@H]1SCC(=O)N1c1ccc(F)cc1F ZINC000035928232 526987100 /nfs/dbraw/zinc/98/71/00/526987100.db2.gz CJQRANGAMBWORS-HSZRJFAPSA-N 0 0 440.471 4.761 10 0 IJAERN O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1ccc(Br)cc1 ZINC000001101159 527103485 /nfs/dbraw/zinc/10/34/85/527103485.db2.gz MNTBJEWEQYQTMQ-MFOYZWKCSA-N 0 0 442.290 4.792 10 0 IJAERN O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)c1n[nH]c2c1COc1ccccc1-2 ZINC000021152209 527167425 /nfs/dbraw/zinc/16/74/25/527167425.db2.gz NZNPGAXMYIZRCG-UHFFFAOYSA-N 0 0 435.487 4.883 10 0 IJAERN O=C(/C=C/c1ccc(Cl)cc1)N1CCCN(C(=O)/C=C\c2ccc(Cl)cc2)CC1 ZINC000035363767 527607263 /nfs/dbraw/zinc/60/72/63/527607263.db2.gz UUUNLRDBPNBVKQ-VOFKWTQNSA-N 0 0 429.347 4.781 10 0 IJAERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)Cc2cccs2)[C@@H](C)C1 ZINC000034813501 555910350 /nfs/dbraw/zinc/91/03/50/555910350.db2.gz LHRMOSZWPQIQNX-KRWDZBQOSA-N 0 0 447.560 4.716 10 0 IJAERN O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(C(=O)c2ccccc2-n2cccn2)C1 ZINC000039455428 556629111 /nfs/dbraw/zinc/62/91/11/556629111.db2.gz QZAJDCSSCLHUIS-FQEVSTJZSA-N 0 0 440.503 4.623 10 0 IJAERN O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc(-c3ccccc3Cl)nn12 ZINC000048513303 556699850 /nfs/dbraw/zinc/69/98/50/556699850.db2.gz JPLOEYJHQNFBHV-ZHZULCJRSA-N 0 0 431.904 4.811 10 0 IJAERN Cc1ccc(COc2ccccc2/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1 ZINC000048513324 556699920 /nfs/dbraw/zinc/69/99/20/556699920.db2.gz OHQUFIOVOOJXSM-HZHRSRAPSA-N 0 0 439.540 4.562 10 0 IJAERN O=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl ZINC000113370019 556700309 /nfs/dbraw/zinc/70/03/09/556700309.db2.gz CAXZNRBDCSSKBX-HOTGVXAUSA-N 0 0 437.182 4.635 10 0 IJAERN CCOC(=O)c1c(NC(=O)C(=S)Nc2ccccc2OC)sc2c1CCCCC2 ZINC000020168287 556994295 /nfs/dbraw/zinc/99/42/95/556994295.db2.gz HAAQVMGBIGLNEL-UHFFFAOYSA-N 0 0 432.567 4.580 10 0 IJAERN CCOc1cc(Br)cc(C[C@@H]2C(=O)Nc3ccc(Br)cc32)c1O ZINC000101016299 557281458 /nfs/dbraw/zinc/28/14/58/557281458.db2.gz QONWRQRHCWMOMN-ZDUSSCGKSA-N 0 0 441.119 4.594 10 0 IJAERN CC[C@H](COC)NC(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1 ZINC000023335082 557349992 /nfs/dbraw/zinc/34/99/92/557349992.db2.gz JFBGGGPBSSUJSQ-QGZVFWFLSA-N 0 0 433.430 4.593 10 0 IJAERN O=S(=O)(c1ccc2c(c1)nc(SCc1ccccc1F)n2CC1CC1)N1CCCC1 ZINC000023439628 557357708 /nfs/dbraw/zinc/35/77/08/557357708.db2.gz ZBJPYCODNCLDFI-UHFFFAOYSA-N 0 0 445.585 4.662 10 0 IJAERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5 ZINC000004215758 562942745 /nfs/dbraw/zinc/94/27/45/562942745.db2.gz UOYMGHSCINLOBK-ZKKYLISVSA-N 0 0 430.585 4.973 10 0 in-man IJAERN O=C(Nc1ccc(Br)cc1)N1NC(=O)[C@@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000013831209 563011142 /nfs/dbraw/zinc/01/11/42/563011142.db2.gz LMUQHXHWJWQXSD-VQTJNVASSA-N 0 0 436.309 4.853 10 0 in-vitro IJAERN COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1 ZINC000019227165 563022596 /nfs/dbraw/zinc/02/25/96/563022596.db2.gz WOYLHCUDKKWPCF-SQUSKLHYSA-N 0 0 434.511 4.877 10 0 IJAERN COC(=O)C1=C(NN(Cc2ccccc2)c2ccccc2)CN(c2ccc(Cl)cc2)C1 ZINC000032104900 569257509 /nfs/dbraw/zinc/25/75/09/569257509.db2.gz ZRUYNIDYXGBIRH-UHFFFAOYSA-N 0 0 433.939 4.799 10 0 IJAERN Cn1c(=O)cc(SCC(=O)Nc2cc(-c3cccc(Cl)c3)no2)c2ccccc21 ZINC000009777070 569567133 /nfs/dbraw/zinc/56/71/33/569567133.db2.gz MNXKBYOFUCHYLN-UHFFFAOYSA-N 0 0 425.897 4.578 10 0 IJAERN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)Nc1ccc(F)c(F)c1 ZINC000035744754 569586739 /nfs/dbraw/zinc/58/67/39/569586739.db2.gz XHAJKDJRKHRFHW-UHFFFAOYSA-N 0 0 436.462 4.571 10 0 IJAERN Cc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1Cl ZINC000009114912 132303383 /nfs/dbraw/zinc/30/33/83/132303383.db2.gz VMSNSGUZLGYJHR-JOCHJYFZSA-N 0 0 435.911 4.929 10 0 IJAERN O=C(CC1CCCC1)Nc1c2ccccc2oc1C(=O)N1CCN(c2ccccc2)CC1 ZINC000009251196 132310858 /nfs/dbraw/zinc/31/08/58/132310858.db2.gz PQYNKTGSLHHGFM-UHFFFAOYSA-N 0 0 431.536 4.914 10 0 IJAERN CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3cccc(F)c3n2)CC1 ZINC000012320428 520457960 /nfs/dbraw/zinc/45/79/60/520457960.db2.gz NXQJLQOTYVRUCK-UHFFFAOYSA-N 0 0 436.527 4.988 10 0 IJAERN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H](c2cn(C)c3ccccc23)c2ccc(C)cc2)C1 ZINC000035891634 521105210 /nfs/dbraw/zinc/10/52/10/521105210.db2.gz VRKXUWJEJIEFNI-FYYLOGMGSA-N 0 0 432.564 4.810 10 0 IJAERN CCOC(=O)c1c(C)c(C(=O)[C@@H](C)N(C)C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1C ZINC000035868715 521387816 /nfs/dbraw/zinc/38/78/16/521387816.db2.gz GERLRZCBFPQBTG-LJQANCHMSA-N 0 0 446.547 4.829 10 0 IJAERN CCOC(=O)c1ccccc1NC(=O)N1CCC(n2c(CC(C)C)nc3cccnc32)CC1 ZINC000032950163 521553050 /nfs/dbraw/zinc/55/30/50/521553050.db2.gz GKTGWSCRULQBSI-UHFFFAOYSA-N 0 0 449.555 4.676 10 0 IJAERN CC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1nc(C)n2c(cc3cc(C)ccc32)c1=O ZINC000021166246 521866803 /nfs/dbraw/zinc/86/68/03/521866803.db2.gz JZCSATAXGKELHN-SFHVURJKSA-N 0 0 438.915 4.518 10 0 IJAERN CN(Cc1ccccc1)C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000012702270 523322677 /nfs/dbraw/zinc/32/26/77/523322677.db2.gz PRAOQWNQVCPWIM-UHFFFAOYSA-N 0 0 426.564 4.507 10 0 IJAERN O=C(CC[C@]1(Cc2ccccc2)CCC(=O)N1)NCC(c1ccccc1)c1ccccc1 ZINC000012282542 526576422 /nfs/dbraw/zinc/57/64/22/526576422.db2.gz HILMNGPVXOJPFO-MUUNZHRXSA-N 0 0 426.560 4.606 10 0 IJAERN O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccc1F ZINC000014979097 526631438 /nfs/dbraw/zinc/63/14/38/526631438.db2.gz JZKCGDZNFJSNQO-VWLOTQADSA-N 0 0 441.506 4.662 10 0 IJAERN Cc1ncsc1CCC(=O)NCc1nc(-c2cccc(NC(=O)CC(C)C)c2)oc1C ZINC000012098849 527484671 /nfs/dbraw/zinc/48/46/71/527484671.db2.gz RAKSBTFWZSQRMH-UHFFFAOYSA-N 0 0 440.569 4.649 10 0 IJAERN O=C(NCc1ccc(F)cc1Cl)c1csc(-c2ccnc(N3CCCCC3)c2)n1 ZINC000064675990 556408467 /nfs/dbraw/zinc/40/84/67/556408467.db2.gz QMOBPUVSFGHAAK-UHFFFAOYSA-N 0 0 430.936 4.918 10 0 IJAERN COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)[C@H]2CCCO2)C2CC2)c1 ZINC000014982790 556471641 /nfs/dbraw/zinc/47/16/41/556471641.db2.gz ZHPXLTXTVJWIOC-XMMPIXPASA-N 0 0 446.547 4.897 10 0 IJAERN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000102258044 557316927 /nfs/dbraw/zinc/31/69/27/557316927.db2.gz RSCNSGULJIKXJN-JOCHJYFZSA-N 0 0 439.581 4.570 10 0 IJAERN CCCN(CCC)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(Br)c2C)cc1 ZINC000023335846 557348259 /nfs/dbraw/zinc/34/82/59/557348259.db2.gz VIEKQUBDUXKGNF-UHFFFAOYSA-N 0 0 446.349 4.564 10 0 IJAERN COc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000008606403 562956985 /nfs/dbraw/zinc/95/69/85/562956985.db2.gz NYSAFQIENZSGOA-UHFFFAOYSA-N 0 0 432.549 4.988 10 0 IJAERN O=C1CSC(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Cl)cc2)=N1 ZINC000072414811 563168544 /nfs/dbraw/zinc/16/85/44/563168544.db2.gz UJDNKFDRJWNSEG-MRXNPFEDSA-N 0 0 434.746 4.883 10 0 IJAERN CCN1CCN(c2nn3c(nc(-c4cccc(Cl)c4)c3NC3CCCC3)s2)CC1 ZINC000064450776 568928931 /nfs/dbraw/zinc/92/89/31/568928931.db2.gz SPMUFDHIPDJZIY-UHFFFAOYSA-N 0 0 431.009 4.608 10 0 IJAERN COc1ccc(Br)c([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000048534278 569258130 /nfs/dbraw/zinc/25/81/30/569258130.db2.gz CIJUJAWNWIDIHH-QGZVFWFLSA-N 0 0 431.330 4.594 10 0 IJAERN COc1ccc(OC)c(-c2c[nH]c(-c3cccc(CNC(=O)c4ccnc(Cl)c4)c3)n2)c1 ZINC000023458312 569587282 /nfs/dbraw/zinc/58/72/82/569587282.db2.gz CYFMGKPFHJNYEH-UHFFFAOYSA-N 0 0 448.910 4.739 10 0 IJAERN CC(C)N(Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 ZINC000020468863 519657646 /nfs/dbraw/zinc/65/76/46/519657646.db2.gz GNBXJEXSXJUKNV-HXUWFJFHSA-N 0 0 437.971 4.650 10 0 IJAERN CCOc1ccc(Cl)cc1C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000021027715 521014948 /nfs/dbraw/zinc/01/49/48/521014948.db2.gz GALMWXAYSJARCW-UHFFFAOYSA-N 0 0 436.851 4.667 10 0 IJAERN COC(=O)c1c2c(sc1NC(=O)CSc1nnc(C)s1)C[C@@H](C(C)(C)C)CC2 ZINC000020427284 521784904 /nfs/dbraw/zinc/78/49/04/521784904.db2.gz BEFXBTDWSBCTDC-NSHDSACASA-N 0 0 439.628 4.576 10 0 IJAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000021353478 522176002 /nfs/dbraw/zinc/17/60/02/522176002.db2.gz SMLUQNAIWDQAQI-CYBMUJFWSA-N 0 0 441.553 4.766 10 0 IJAERN CCn1cc([C@@H](CC(=O)N2CCC3(CC2)OCCO3)c2cccc(C)c2)c2ccccc21 ZINC000035872460 523461978 /nfs/dbraw/zinc/46/19/78/523461978.db2.gz URUHRSZPPMMPLU-QHCPKHFHSA-N 0 0 432.564 4.857 10 0 IJAERN Cc1ccc(S(=O)(=O)N(Cc2cc(-c3ccc(F)cc3)on2)Cc2ccco2)cc1 ZINC000036004765 525511271 /nfs/dbraw/zinc/51/12/71/525511271.db2.gz LUKNESUBNKXUEL-UHFFFAOYSA-N 0 0 426.469 4.773 10 0 IJAERN COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)c1 ZINC000012430813 525967523 /nfs/dbraw/zinc/96/75/23/525967523.db2.gz JPMRVCWDTLRZJZ-FQEVSTJZSA-N 0 0 446.547 4.904 10 0 IJAERN Cc1nc(C2CCN(C(=O)c3cccc(F)c3)CC2)sc1C(=O)N1CCCCCC1 ZINC000033303145 526778397 /nfs/dbraw/zinc/77/83/97/526778397.db2.gz MXOWORHZBQIIFC-UHFFFAOYSA-N 0 0 429.561 4.627 10 0 IJAERN CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000001047115 555611256 /nfs/dbraw/zinc/61/12/56/555611256.db2.gz DUALNALUQKUVMH-FNDUUJAJSA-N 0 0 434.505 4.915 10 0 IJAERN CCCc1nc2onc(-c3ccccc3)c2c(N2CCN(C(=O)Nc3ccccc3)CC2)n1 ZINC000034810586 555908434 /nfs/dbraw/zinc/90/84/34/555908434.db2.gz CPWUGEUUBAZHCQ-UHFFFAOYSA-N 0 0 442.523 4.591 10 0 IJAERN CC(C)c1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCc4ccccc4)CC3)cc2)cc1 ZINC000033274528 556558570 /nfs/dbraw/zinc/55/85/70/556558570.db2.gz YBKPRXJBSVNOFM-UHFFFAOYSA-N 0 0 448.588 4.959 10 0 IJAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl ZINC000039953896 556630533 /nfs/dbraw/zinc/63/05/33/556630533.db2.gz NOFAPHVIBWLHAO-UPVQGACJSA-N 0 0 435.907 4.581 10 0 IJAERN O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000048513348 556700204 /nfs/dbraw/zinc/70/02/04/556700204.db2.gz HYSVHSSOQAXJBF-KGENOOAVSA-N 0 0 445.931 4.598 10 0 IJAERN Fc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)c1 ZINC000019630885 556832544 /nfs/dbraw/zinc/83/25/44/556832544.db2.gz WTKLGAVXGIDPNO-UHFFFAOYSA-N 0 0 439.959 4.540 10 0 IJAERN Cc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1C ZINC000000738830 557166140 /nfs/dbraw/zinc/16/61/40/557166140.db2.gz SJHPDEUQBGAETB-UHFFFAOYSA-N 0 0 428.536 4.910 10 0 IJAERN Cc1ccc(NC(=O)N2CCC(c3nc(CCNC(=O)C4CC4)cs3)CC2)cc1Cl ZINC000096373003 557789368 /nfs/dbraw/zinc/78/93/68/557789368.db2.gz AVWJWHKVNJDKBQ-UHFFFAOYSA-N 0 0 447.004 4.585 10 0 IJAERN Cc1ccc(S(=O)(=O)N=S(C[C@@H]2CC2(Cl)Cl)C[C@@H]2CC2(Cl)Cl)cc1 ZINC000008680435 562961561 /nfs/dbraw/zinc/96/15/61/562961561.db2.gz HYKGNOPAMFGMDM-RYUDHWBXSA-N 0 0 449.252 4.873 10 0 IJAERN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(O)cc1 ZINC000013493226 562990855 /nfs/dbraw/zinc/99/08/55/562990855.db2.gz LMAWZMCTVCMTPC-UHFFFAOYSA-N 0 0 445.350 4.991 10 0 IJAERN Cc1ccc2n[nH]cc2c1C=Cn1cnc2c1ncnc2Nc1ccc(P(C)(C)=O)cc1 ZINC000040847468 563107675 /nfs/dbraw/zinc/10/76/75/563107675.db2.gz UNPSONVHRMUXFE-ZHACJKMWSA-N 0 0 443.451 4.631 10 0 in-vitro IJAERN CCN(CC)C(=O)Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378466 569362428 /nfs/dbraw/zinc/36/24/28/569362428.db2.gz FSWLNDVGUNLWFK-UHFFFAOYSA-N 0 0 441.553 4.720 10 0 IJAERN O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 ZINC000009391189 569528862 /nfs/dbraw/zinc/52/88/62/569528862.db2.gz IEOCESUVXNJBFA-QHCPKHFHSA-N 0 0 441.597 4.906 10 0 IJAERN COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)C(C)C)C=C3C)nc2c1 ZINC000072320985 291390143 /nfs/dbraw/zinc/39/01/43/291390143.db2.gz KDMUSDVJOAHKGS-UFYCRDLUSA-N 0 0 425.573 4.519 10 0 IJAERN O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 ZINC000009860984 193911227 /nfs/dbraw/zinc/91/12/27/193911227.db2.gz ZJLBSFRVYBTKHQ-UHFFFAOYSA-N 0 0 436.533 4.518 10 0 IJAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)[C@H](O)CO ZINC000012506570 519803215 /nfs/dbraw/zinc/80/32/15/519803215.db2.gz KFXGXXGUZFFPJV-YQSHVWEHSA-N 0 0 448.581 4.806 10 0 IJAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1ccccc1 ZINC000035471426 521539834 /nfs/dbraw/zinc/53/98/34/521539834.db2.gz PMTUKZVHCLEFQS-RUZDIDTESA-N 0 0 430.552 4.672 10 0 IJAERN COc1cc(CN(Cc2ccccn2)C(=S)NC2CCCCCC2)cc(OC)c1OC ZINC000020228301 522361476 /nfs/dbraw/zinc/36/14/76/522361476.db2.gz PNMVZRCGYIEBEX-UHFFFAOYSA-N 0 0 443.613 4.707 10 0 IJAERN COc1ccc(CCNC(=O)c2cc3occc3n2CCCc2ccccc2)cc1OC ZINC000035838266 523968995 /nfs/dbraw/zinc/96/89/95/523968995.db2.gz KACKPZMEZAKOJG-UHFFFAOYSA-N 0 0 432.520 4.857 10 0 IJAERN Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)Cc2cccs2)C2CC2)o1 ZINC000035765515 524416437 /nfs/dbraw/zinc/41/64/37/524416437.db2.gz ASZUXCGTOFEBMU-UHFFFAOYSA-N 0 0 440.540 4.551 10 0 IJAERN Cc1ccc(S(=O)(=O)Nc2cccc([C@H]3SCC(=O)N3c3ccc(F)cc3)c2)cc1 ZINC000035910279 525615528 /nfs/dbraw/zinc/61/55/28/525615528.db2.gz DHHUKWLAACQGIK-JOCHJYFZSA-N 0 0 442.537 4.714 10 0 IJAERN COc1cccc(C(=O)N2CCCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1 ZINC000035769124 525800031 /nfs/dbraw/zinc/80/00/31/525800031.db2.gz VJTMCBLMLJNUSE-UHFFFAOYSA-N 0 0 444.579 4.937 10 0 IJAERN Cc1c2ccc(C)cc2oc1C(=O)N1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 ZINC000020785437 525964376 /nfs/dbraw/zinc/96/43/76/525964376.db2.gz IEXZDXJGQNDSHL-HXUWFJFHSA-N 0 0 435.543 4.616 10 0 IJAERN COc1cccc(NC(=O)Nc2ccc3c(c2)CN(CCc2ccccc2)C(=O)[C@@H](C)O3)c1 ZINC000035886487 526196087 /nfs/dbraw/zinc/19/60/87/526196087.db2.gz VOXPLENBBYGMJZ-GOSISDBHSA-N 0 0 445.519 4.691 10 0 IJAERN Cc1cc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)c(C)o1 ZINC000012149504 526239423 /nfs/dbraw/zinc/23/94/23/526239423.db2.gz MYXBHENXXAEIRX-QHCPKHFHSA-N 0 0 444.522 4.507 10 0 IJAERN O=C(CCN1CCCCC1=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccc1Cl ZINC000020774598 526484055 /nfs/dbraw/zinc/48/40/55/526484055.db2.gz KNVJCSIUWBXSGD-VWLOTQADSA-N 0 0 435.955 4.698 10 0 IJAERN O=C(c1ccc(Cl)cc1)N(Cc1nccn1Cc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000035979573 526675492 /nfs/dbraw/zinc/67/54/92/526675492.db2.gz HHXSBEUEPFVBPJ-OAQYLSRUSA-N 0 0 427.907 4.545 10 0 IJAERN CCc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cc1 ZINC000000712380 555547477 /nfs/dbraw/zinc/54/74/77/555547477.db2.gz ILTBGFBWKKNKCG-HSZRJFAPSA-N 0 0 427.500 4.695 10 0 IJAERN Nc1c(NC(=O)NCCc2ccccn2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000034785859 555896269 /nfs/dbraw/zinc/89/62/69/555896269.db2.gz BRAGRNNZDBEYSD-UHFFFAOYSA-N 0 0 432.915 4.534 10 0 IJAERN CC1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4cccc(F)c4)C3=O)cc2)CC1 ZINC000034760959 555904070 /nfs/dbraw/zinc/90/40/70/555904070.db2.gz QFCWAMBWBFMQQB-STZFKDTASA-N 0 0 438.524 4.934 10 0 IJAERN O=C(NCCc1ccccn1)c1cc(-c2ccccc2F)nc2cc(-c3ccccc3)nn21 ZINC000034833924 555913539 /nfs/dbraw/zinc/91/35/39/555913539.db2.gz WQRDIPYJQJPLQX-UHFFFAOYSA-N 0 0 437.478 4.570 10 0 IJAERN Cc1ccc(COc2ccc(/C=c3\sc4nc(-c5cccc(C)c5)nn4c3=O)cc2)cc1 ZINC000040004665 556633546 /nfs/dbraw/zinc/63/35/46/556633546.db2.gz SNWDRWPNLLCYIH-HAHDFKILSA-N 0 0 439.540 4.562 10 0 IJAERN COc1ccc(-c2cc3ncc(S(=O)(=O)c4ccccc4)c(-c4ccccc4)n3n2)cc1 ZINC000000987999 562919886 /nfs/dbraw/zinc/91/98/86/562919886.db2.gz FMLDHDYWNJCYNU-UHFFFAOYSA-N 0 0 441.512 4.905 10 0 IJAERN CCCCOc1ccc([C@@H](C)NC(=O)CCS(=O)(=O)Cc2ccccc2Cl)cc1 ZINC000002941314 562930945 /nfs/dbraw/zinc/93/09/45/562930945.db2.gz SDZDFJKQPGOCAE-QGZVFWFLSA-N 0 0 437.989 4.701 10 0 IJAERN O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F ZINC000028645366 563060666 /nfs/dbraw/zinc/06/06/66/563060666.db2.gz APBBPNOWHFPBMZ-UHFFFAOYSA-N 0 0 449.260 4.702 10 0 IJAERN N=C1N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 ZINC000068205980 563161265 /nfs/dbraw/zinc/16/12/65/563161265.db2.gz MRXBCEQZNKUUIP-XMMPIXPASA-N 0 0 431.421 4.626 10 0 IJAERN COc1ccccc1N(CC(=O)NC[C@H]1CCCO1)c1nc(-c2ccc(C)cc2)cs1 ZINC000037439490 569196475 /nfs/dbraw/zinc/19/64/75/569196475.db2.gz IMAJAAHSLVGIOA-LJQANCHMSA-N 0 0 437.565 4.560 10 0 IJAERN COc1ccc(Br)c([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000048534281 569258132 /nfs/dbraw/zinc/25/81/32/569258132.db2.gz CIJUJAWNWIDIHH-KRWDZBQOSA-N 0 0 431.330 4.594 10 0 IJAERN CCCN(C(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccccc1C ZINC000009405515 569529931 /nfs/dbraw/zinc/52/99/31/569529931.db2.gz ZSSUDWLWHYDWSG-UHFFFAOYSA-N 0 0 434.540 4.713 10 0 IJAERN O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F ZINC000003024396 132260636 /nfs/dbraw/zinc/26/06/36/132260636.db2.gz ZMGITQWIBICMCJ-UHFFFAOYSA-N 0 0 444.915 4.873 10 0 IJAERN CCc1nn(Cc2nc(-c3ccc(OC)cc3)oc2C)c(=O)c2cc3cc(C)ccc3n21 ZINC000021166256 522703418 /nfs/dbraw/zinc/70/34/18/522703418.db2.gz PSCZNXAOKMWQBJ-UHFFFAOYSA-N 0 0 428.492 4.540 10 0 IJAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CCC(C)C)c(C)o3)cc2)o1 ZINC000012184201 522967531 /nfs/dbraw/zinc/96/75/31/522967531.db2.gz KYQAFJMOUZXNHD-UHFFFAOYSA-N 0 0 439.512 4.694 10 0 IJAERN COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1n[nH]c2c1CCCC2 ZINC000012431609 524819154 /nfs/dbraw/zinc/81/91/54/524819154.db2.gz UXBGOQZVPCSFAH-VWLOTQADSA-N 0 0 426.520 4.566 10 0 IJAERN Cc1ccc(S(=O)(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(F)cc3)c2)cc1 ZINC000035910280 525614821 /nfs/dbraw/zinc/61/48/21/525614821.db2.gz DHHUKWLAACQGIK-QFIPXVFZSA-N 0 0 442.537 4.714 10 0 IJAERN Cc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CC2CC2)C(=O)NC(C)C)cc1 ZINC000036045107 525904879 /nfs/dbraw/zinc/90/48/79/525904879.db2.gz WLVMXZUCJARHKH-UHFFFAOYSA-N 0 0 445.567 4.616 10 0 IJAERN Cc1nc(N2CCC(C(=O)N(C)Cc3cccc4ncccc34)CC2)nc2ccc(F)cc12 ZINC000012039042 526962092 /nfs/dbraw/zinc/96/20/92/526962092.db2.gz QIZSBEOQZGJYOA-UHFFFAOYSA-N 0 0 443.526 4.501 10 0 IJAERN Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCc1ccccn1)nc2-c1ccccc1 ZINC000035929507 527436620 /nfs/dbraw/zinc/43/66/20/527436620.db2.gz PQWAPHQYFSQWGH-UHFFFAOYSA-N 0 0 427.899 4.725 10 0 IJAERN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCNc1nc2cc(C)ccc2cc1C ZINC000033938521 527547653 /nfs/dbraw/zinc/54/76/53/527547653.db2.gz FGRBFENVTSFAFX-UHFFFAOYSA-N 0 0 433.943 4.841 10 0 IJAERN Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CC1 ZINC000035970828 527550866 /nfs/dbraw/zinc/55/08/66/527550866.db2.gz HKRYALFQIAVCJM-QHCPKHFHSA-N 0 0 431.536 4.891 10 0 IJAERN COc1cccc(-c2cc(C(=O)N3CCC(C)CC3)n3nc(-c4ccccc4)cc3n2)c1 ZINC000034834036 555913499 /nfs/dbraw/zinc/91/34/99/555913499.db2.gz YMHHFYZCAQVVLV-UHFFFAOYSA-N 0 0 426.520 4.944 10 0 IJAERN COc1ccc(Cc2nc3ccc(C(=O)NCc4cccc5[nH]ccc54)cc3o2)cc1OC ZINC000012073579 556396413 /nfs/dbraw/zinc/39/64/13/556396413.db2.gz SZLKANLGCSGZPG-UHFFFAOYSA-N 0 0 441.487 4.847 10 0 IJAERN Cc1oc(-c2ccc(NC(=O)c3cccnc3)cc2)nc1CNC(=O)C1(C)CCCCC1 ZINC000011841550 556660528 /nfs/dbraw/zinc/66/05/28/556660528.db2.gz BNOXBPUQSOCFAY-UHFFFAOYSA-N 0 0 432.524 4.884 10 0 IJAERN O=C(OCc1ccc(C2(C(F)(F)F)N=N2)cc1I)c1ccccc1 ZINC000077301296 556998807 /nfs/dbraw/zinc/99/88/07/556998807.db2.gz NMYGJTXUBZBXPR-UHFFFAOYSA-N 0 0 446.166 4.829 10 0 in-vitro IJAERN CC(=O)Nc1ccc(N(C(=O)c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000012351702 562981241 /nfs/dbraw/zinc/98/12/41/562981241.db2.gz DRHLWOCTZFQDPV-UHFFFAOYSA-N 0 0 437.540 4.691 10 0 IJAERN Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1 ZINC000072180713 563166951 /nfs/dbraw/zinc/16/69/51/563166951.db2.gz NCRYSHBHDZWERB-UHFFFAOYSA-N 0 0 434.905 4.534 10 0 IJAERN COc1ccc(-c2cccc(-n3cncc3C(=O)NCc3c(F)cccc3F)c2)cc1OC ZINC000025142154 568639910 /nfs/dbraw/zinc/63/99/10/568639910.db2.gz LQHBNVIJHICAFB-UHFFFAOYSA-N 0 0 449.457 4.765 10 0 IJAERN CO[C@@H]1O[C@@H]2O[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000048547240 569258296 /nfs/dbraw/zinc/25/82/96/569258296.db2.gz GFMOCTLEPUBEAS-RCBCQLALSA-N 0 0 448.515 4.600 10 0 IJAERN Cc1ccc([S@](=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)o2)cc1 ZINC000020240526 569357784 /nfs/dbraw/zinc/35/77/84/569357784.db2.gz HPFNRCJHYWVZON-GEFUHLBYSA-N 0 0 436.577 4.555 10 0 IJAERN COc1[nH]c(CC=C(C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@]2(C)O[C@H]2C)c(C)c(=O)c1OC ZINC000033955624 291392256 /nfs/dbraw/zinc/39/22/56/291392256.db2.gz CEBWOMXCEYSUQN-WCYPKVOFSA-N 0 0 431.573 4.669 10 0 biogenic,in-vitro IJAERN C/C=C\Cn1c(C(=O)N2CCN(C(=O)CCc3ccccc3)[C@H](C)C2)cc2ccsc21 ZINC000035844146 518565369 /nfs/dbraw/zinc/56/53/69/518565369.db2.gz XNUJTBFEOMZNKU-ZRHASKPBSA-N 0 0 435.593 4.585 10 0 IJAERN CC(C)Cc1cc(C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2C2CCCCC2)[nH]c(=O)n1 ZINC000012749738 519429955 /nfs/dbraw/zinc/42/99/55/519429955.db2.gz NOVWAGPHISSFCN-DEOSSOPVSA-N 0 0 432.568 4.770 10 0 IJAERN CC(C)c1nc2sc3c(c2c(N2CCN(C(=O)Cc4ccccc4)CC2)n1)CC[C@H](C)C3 ZINC000035865750 519872489 /nfs/dbraw/zinc/87/24/89/519872489.db2.gz AYCSATNMWLWHJX-SFHVURJKSA-N 0 0 448.636 4.831 10 0 IJAERN CCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042228 520665497 /nfs/dbraw/zinc/66/54/97/520665497.db2.gz YPPFNIYPMLOCMN-NHCUHLMSSA-N 0 0 432.486 4.786 10 0 IJAERN CCOC(=O)c1cccc2c1C(=O)[C@@H](c1nccn1C)[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000091369093 521547790 /nfs/dbraw/zinc/54/77/90/521547790.db2.gz YQMPKXOVNKXSLT-OALUTQOASA-N 0 0 443.425 4.749 10 0 IJAERN COc1ccc(-c2csc(-c3cc4c([nH]c3=O)C[C@H](c3ccco3)CC4=O)n2)cc1F ZINC000020850973 523160473 /nfs/dbraw/zinc/16/04/73/523160473.db2.gz COHNBTJSOYBUKP-ZDUSSCGKSA-N 0 0 436.464 4.819 10 0 IJAERN CCn1cc([C@H](CC(=O)N2CCC3(CC2)OCCO3)c2cccc(C)c2)c2ccccc21 ZINC000035872461 523478545 /nfs/dbraw/zinc/47/85/45/523478545.db2.gz URUHRSZPPMMPLU-HSZRJFAPSA-N 0 0 432.564 4.857 10 0 IJAERN Cc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2cc(Cl)ccc2C)c1 ZINC000020408064 524381416 /nfs/dbraw/zinc/38/14/16/524381416.db2.gz LZPUVLFAGNPIEL-UHFFFAOYSA-N 0 0 432.033 4.878 10 0 IJAERN Cc1[nH]c2c(cccc2C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c1C ZINC000012386766 525417218 /nfs/dbraw/zinc/41/72/18/525417218.db2.gz WFZYVYKJUVXRJH-IBGZPJMESA-N 0 0 435.543 4.873 10 0 IJAERN Cc1cc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)c(C)o1 ZINC000012149505 526240143 /nfs/dbraw/zinc/24/01/43/526240143.db2.gz MYXBHENXXAEIRX-HSZRJFAPSA-N 0 0 444.522 4.507 10 0 IJAERN S=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1Cl ZINC000020494967 526385166 /nfs/dbraw/zinc/38/51/66/526385166.db2.gz QBQYSSFMDHONOR-UHFFFAOYSA-N 0 0 438.424 4.915 10 0 IJAERN O=C(NCc1ccccc1F)c1ccc(-c2cc(-c3cccc4c3OCCO4)[nH]n2)cc1 ZINC000034915662 526752331 /nfs/dbraw/zinc/75/23/31/526752331.db2.gz BHAZNQHWBHKIKD-UHFFFAOYSA-N 0 0 429.451 4.584 10 0 IJAERN Cn1cc([C@@H](CC(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000035891673 527292951 /nfs/dbraw/zinc/29/29/51/527292951.db2.gz YSKCEOYEVOECEO-QFIPXVFZSA-N 0 0 426.516 4.788 10 0 IJAERN O=C(Nc1cccc(Oc2ccc(F)cc2)c1)C1CCN(c2ncnc3[nH]ccc32)CC1 ZINC000035943813 527368619 /nfs/dbraw/zinc/36/86/19/527368619.db2.gz TVHOXKWOBCZDQB-UHFFFAOYSA-N 0 0 431.471 4.744 10 0 IJAERN CN(Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000014880746 556453484 /nfs/dbraw/zinc/45/34/84/556453484.db2.gz HTAWMWDEORACLJ-QFIPXVFZSA-N 0 0 441.641 4.973 10 0 IJAERN COc1cc(-c2cc(N)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)cc(OC)c1OC ZINC000033413677 556564080 /nfs/dbraw/zinc/56/40/80/556564080.db2.gz MUIHAMREYSRZQZ-UHFFFAOYSA-N 0 0 442.928 4.924 10 0 IJAERN Cc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)c1 ZINC000017097784 556662325 /nfs/dbraw/zinc/66/23/25/556662325.db2.gz YRPXGGXUODZFHG-UHFFFAOYSA-N 0 0 432.033 4.878 10 0 IJAERN Cc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2cccc(F)c2)c(C)c1 ZINC000020344451 557008703 /nfs/dbraw/zinc/00/87/03/557008703.db2.gz IQMHBSYYGKVKTC-UHFFFAOYSA-N 0 0 429.605 4.672 10 0 IJAERN C[C@@H](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl ZINC000113514933 557116517 /nfs/dbraw/zinc/11/65/17/557116517.db2.gz GKJCVYLDJWTWQU-QDOCKXBDSA-N 0 0 444.322 4.764 10 0 IJAERN C[C@H]1CCCC[C@@H]1NC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000103581447 557316799 /nfs/dbraw/zinc/31/67/99/557316799.db2.gz CRSDGQNKTRVMNC-VNMLXUOPSA-N 0 0 448.350 4.886 10 0 IJAERN CCOCCn1cc(C2CCN(S(=O)(=O)c3ccc(CC)cc3)CC2)c2ccccc21 ZINC000023333640 557347720 /nfs/dbraw/zinc/34/77/20/557347720.db2.gz RNEGAUUYWMTMHL-UHFFFAOYSA-N 0 0 440.609 4.809 10 0 IJAERN CC[C@@H](COC)NC(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1 ZINC000023335081 557349953 /nfs/dbraw/zinc/34/99/53/557349953.db2.gz JFBGGGPBSSUJSQ-KRWDZBQOSA-N 0 0 433.430 4.593 10 0 IJAERN CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C ZINC000118912662 557404651 /nfs/dbraw/zinc/40/46/51/557404651.db2.gz NWOUTDZVRWQQMQ-WZKSUJJQSA-N 0 0 446.584 4.949 10 0 IJAERN CCO[C@H]1CCN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2cc(Cl)ccc2CC3)C1 ZINC000003784128 562937815 /nfs/dbraw/zinc/93/78/15/562937815.db2.gz CBSWRAUYCIIUEI-FQEVSTJZSA-N 0 0 448.950 4.643 10 0 investigational IJAERN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2F)cc1OC ZINC000009119392 562967311 /nfs/dbraw/zinc/96/73/11/562967311.db2.gz WMHDNFHGSFFKQX-LJQANCHMSA-N 0 0 439.512 4.694 10 0 IJAERN COc1cccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)c1 ZINC000066138511 563159489 /nfs/dbraw/zinc/15/94/89/563159489.db2.gz UVPRFISHLVCTFN-UHFFFAOYSA-N 0 0 432.505 4.829 10 0 IJAERN O=C1CSC(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Cl)cc2)=N1 ZINC000072414810 563168499 /nfs/dbraw/zinc/16/84/99/563168499.db2.gz UJDNKFDRJWNSEG-INIZCTEOSA-N 0 0 434.746 4.883 10 0 IJAERN CCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)NC(C)C)[C@H](C)c2ccccc2)c1 ZINC000006722657 568963182 /nfs/dbraw/zinc/96/31/82/568963182.db2.gz IOBFGEXEOPSCOV-GOSISDBHSA-N 0 0 425.577 4.575 10 0 IJAERN CO[C@@H]1OC[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000263594833 569189468 /nfs/dbraw/zinc/18/94/68/569189468.db2.gz CVWJHEJDZRHTCM-FICKONGGSA-N 0 0 434.532 4.745 10 0 IJAERN O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1CCc1ccccc1 ZINC000009252122 569294823 /nfs/dbraw/zinc/29/48/23/569294823.db2.gz MNCJKQNBXUAJPQ-UHFFFAOYSA-N 0 0 445.320 4.716 10 0 IJAERN COc1ccc(-c2nn(C)c3sc(C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)cc23)cc1OC ZINC000020233561 569357211 /nfs/dbraw/zinc/35/72/11/569357211.db2.gz MOAGVXYMUIWMLS-JKIFEVAISA-N 0 0 427.570 4.874 10 0 IJAERN CC(C)S(=O)(=O)c1nc2ccc(NC(=O)Nc3cccc(Cl)c3F)cc2s1 ZINC000096399711 569400216 /nfs/dbraw/zinc/40/02/16/569400216.db2.gz FHYGCQRSTUJITQ-UHFFFAOYSA-N 0 0 427.910 4.915 10 0 IJAERN O=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1 ZINC000003630401 569455315 /nfs/dbraw/zinc/45/53/15/569455315.db2.gz ZBTKYYBDTRPIIU-UHFFFAOYSA-N 0 0 435.936 4.674 10 0 IJAERN Cc1ccc(S(=O)(=O)Nc2[nH]c(=S)ncc2Cc2ccc(OCC(C)C)cc2)cc1 ZINC000020368320 569584332 /nfs/dbraw/zinc/58/43/32/569584332.db2.gz DQECLKFIFFLCLB-UHFFFAOYSA-N 0 0 443.594 4.500 10 0 IJAERN CCc1c(C)nc(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2ccccc2OC)CC1 ZINC000035890637 569586735 /nfs/dbraw/zinc/58/67/35/569586735.db2.gz VXZBXSJHCNXNSA-UHFFFAOYSA-N 0 0 445.567 4.686 10 0 IJAERN Cc1cc(N2CCCCC2)nc2ccc(NC(=O)CCC(=O)N(C)Cc3ccccc3)cc12 ZINC000020851214 569587084 /nfs/dbraw/zinc/58/70/84/569587084.db2.gz DMBSWZFEUVNBSE-UHFFFAOYSA-N 0 0 444.579 4.911 10 0 IJAERN Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(C)nc(N3CCC(C)CC3)c12 ZINC000002924612 132259078 /nfs/dbraw/zinc/25/90/78/132259078.db2.gz QBGFNQXJGAXHGH-UHFFFAOYSA-N 0 0 438.553 4.568 10 0 IJAERN CC(C)N(Cc1ccccc1)C(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 ZINC000020468861 519657664 /nfs/dbraw/zinc/65/76/64/519657664.db2.gz GNBXJEXSXJUKNV-FQEVSTJZSA-N 0 0 437.971 4.650 10 0 IJAERN CCCNC(=O)Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021658225 519882195 /nfs/dbraw/zinc/88/21/95/519882195.db2.gz LJSPDPTXABLAIE-UHFFFAOYSA-N 0 0 443.981 4.892 10 0 IJAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3cccc(F)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658213 522174866 /nfs/dbraw/zinc/17/48/66/522174866.db2.gz OMBNMDYQFCOZME-CYBMUJFWSA-N 0 0 441.553 4.766 10 0 IJAERN CO[C@@H](c1ccc2c(c1)CN(C(=O)CSc1nnc(C)s1)CCO2)C1CCCCC1 ZINC000014983197 523549084 /nfs/dbraw/zinc/54/90/84/523549084.db2.gz IOOVXNRJFCISPY-OAQYLSRUSA-N 0 0 447.626 4.628 10 0 IJAERN CC[C@H](C)NC(=O)Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000021353483 523976569 /nfs/dbraw/zinc/97/65/69/523976569.db2.gz SMLUQNAIWDQAQI-ZDUSSCGKSA-N 0 0 441.553 4.766 10 0 IJAERN COc1cccc([C@H]2CCCCN2C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)c1 ZINC000012021474 524175531 /nfs/dbraw/zinc/17/55/31/524175531.db2.gz SXKKDLGLSZEOLK-OAQYLSRUSA-N 0 0 444.457 4.721 10 0 IJAERN C[C@@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)o1)c1ccccc1 ZINC000035829626 525323849 /nfs/dbraw/zinc/32/38/49/525323849.db2.gz LKUDXFPYHKAXJQ-QGZVFWFLSA-N 0 0 432.520 4.994 10 0 IJAERN C[C@@H](Nc1nc(CN(CCO)Cc2ccccc2)nc2ccccc21)c1ccc(F)cc1 ZINC000012281062 525726690 /nfs/dbraw/zinc/72/66/90/525726690.db2.gz NIVSWILXFPOMIA-LJQANCHMSA-N 0 0 430.527 4.937 10 0 IJAERN Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc(Oc4ccccc4)o2)O3)n1 ZINC000012281086 525983900 /nfs/dbraw/zinc/98/39/00/525983900.db2.gz BTEQVCMZJIIPPE-OAQYLSRUSA-N 0 0 441.487 4.879 10 0 IJAERN Cc1ccc2[nH]c(N3CCC(C(=O)NCCc4c[nH]c5ccc(Cl)cc45)CC3)nc2c1 ZINC000033070791 526252705 /nfs/dbraw/zinc/25/27/05/526252705.db2.gz HRGSEKHOOOBXGF-UHFFFAOYSA-N 0 0 435.959 4.581 10 0 IJAERN O=C(c1ccco1)N(Cc1ccco1)Cc1nccn1Cc1ccc(C(F)(F)F)cc1 ZINC000035981310 526826170 /nfs/dbraw/zinc/82/61/70/526826170.db2.gz GWSCGCJDKINNPY-UHFFFAOYSA-N 0 0 429.398 4.979 10 0 IJAERN O=C(c1cn(Cc2cccc(C(F)(F)F)c2)nn1)N1CC[C@@H](c2ccccc2Cl)C1 ZINC000012589104 526865869 /nfs/dbraw/zinc/86/58/69/526865869.db2.gz VVSSSKQNUVHFHZ-OAHLLOKOSA-N 0 0 434.849 4.628 10 0 IJAERN Cc1nc(NC(=O)c2cccc(-n3cnnn3)c2)sc1Cc1cc(Cl)ccc1Cl ZINC000036639866 526994228 /nfs/dbraw/zinc/99/42/28/526994228.db2.gz LNQPYPKUYBWUBL-UHFFFAOYSA-N 0 0 445.335 4.577 10 0 IJAERN NS(=O)(=O)c1ccc(N2N=C(/C=C\c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000033409637 527315526 /nfs/dbraw/zinc/31/55/26/527315526.db2.gz QWDYXQDOUWVAGM-KRNZBFJNSA-N 0 0 439.487 4.633 10 0 IJAERN CCc1ccc(NC(=O)[C@H](CC)Sc2nc3ncccc3c(=O)n2-c2ccccc2)cc1 ZINC000009830381 556310754 /nfs/dbraw/zinc/31/07/54/556310754.db2.gz JJUNYAAQFIDNOX-NRFANRHFSA-N 0 0 444.560 4.853 10 0 IJAERN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1=O ZINC000010461811 556335268 /nfs/dbraw/zinc/33/52/68/556335268.db2.gz ZTNUCXLJEOXIBD-MRXNPFEDSA-N 0 0 447.457 4.545 10 0 IJAERN CCc1ccc(CN(C)C(=O)CCc2nnc(-c3ccc(-c4ccccc4)cc3)o2)nc1 ZINC000011668242 556346551 /nfs/dbraw/zinc/34/65/51/556346551.db2.gz RCQSJYQKECLJGO-UHFFFAOYSA-N 0 0 426.520 4.952 10 0 IJAERN Cc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)c(Cl)c1 ZINC000032971517 556589316 /nfs/dbraw/zinc/58/93/16/556589316.db2.gz VMPXVMYFNFCNAN-UHFFFAOYSA-N 0 0 427.957 4.782 10 0 IJAERN Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1 ZINC000002494952 562928140 /nfs/dbraw/zinc/92/81/40/562928140.db2.gz BNFRLAFPQZSOCL-UHFFFAOYSA-N 0 0 445.570 4.587 10 0 IJAERN Cc1ccccc1/C(Br)=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1 ZINC000038148934 563096396 /nfs/dbraw/zinc/09/63/96/563096396.db2.gz XEKFJRJIBATNSW-VXPUYCOJSA-N 0 0 427.342 4.501 10 0 IJAERN CO[C@@H]1OC[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000142876740 569255072 /nfs/dbraw/zinc/25/50/72/569255072.db2.gz CVWJHEJDZRHTCM-GWMMUDDPSA-N 0 0 434.532 4.745 10 0 IJAERN CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(OC)cc2)cc1 ZINC000036410590 569257724 /nfs/dbraw/zinc/25/77/24/569257724.db2.gz XORVAHQXRDLSFT-XMMPIXPASA-N 0 0 445.519 4.786 10 0 in-vitro IJAERN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c(Cl)c1O ZINC000048534580 569258111 /nfs/dbraw/zinc/25/81/11/569258111.db2.gz LCAMALWZDGVNQK-ZNZDAUKMSA-N 0 0 431.960 4.758 10 0 IJAERN C/C=C/c1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(O)c(OC)c2)c(OC)c1 ZINC000261492832 291386605 /nfs/dbraw/zinc/38/66/05/291386605.db2.gz HLYFNJXUVYHODL-JXYMISIXSA-N 0 0 446.496 4.531 10 0 biogenic IJAERN COc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N2CC(=O)Nc3ccccc32)cc1 ZINC000003625544 132266551 /nfs/dbraw/zinc/26/65/51/132266551.db2.gz WYEXIHZRUMXWSV-VWLOTQADSA-N 0 0 429.520 4.957 10 0 IJAERN CC(C)Cc1ccc(C(=O)N2CCC3(CC[C@H](CNC(=O)C4CCCCC4)O3)CC2)cc1 ZINC000012205091 519433295 /nfs/dbraw/zinc/43/32/95/519433295.db2.gz RNWWBLRZAUUAJP-XMMPIXPASA-N 0 0 440.628 4.735 10 0 IJAERN CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(C)c1)C(=O)c1ccco1 ZINC000036049510 520373424 /nfs/dbraw/zinc/37/34/24/520373424.db2.gz AAPVTGYULUSTFI-UHFFFAOYSA-N 0 0 428.492 4.542 10 0 IJAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C)cc1)C(=O)Nc1ccc(C)cc1 ZINC000035362198 521540158 /nfs/dbraw/zinc/54/01/58/521540158.db2.gz AGHJBBBPTRXZGD-SANMLTNESA-N 0 0 444.579 4.981 10 0 IJAERN CN(C)c1ccc(NC(=O)C2CCCC2)cc1CN(C[C@@H]1CCCO1)C(=O)CC(C)(C)C ZINC000035944909 522222440 /nfs/dbraw/zinc/22/24/40/522222440.db2.gz WDQKHQRCNMVIIW-QFIPXVFZSA-N 0 0 443.632 4.825 10 0 IJAERN COc1ccc(/C=C2/N=C3C(Cc4ccccc4)=NC(c4ccc(O)cc4)=CN3C2=O)cc1 ZINC000204996634 523411914 /nfs/dbraw/zinc/41/19/14/523411914.db2.gz XNLZLQHXFKEZIJ-LFVJCYFKSA-N 0 0 435.483 4.678 10 0 IJAERN CC[C@H]1Oc2ccc(NC(=O)NCc3ccccc3)cc2CN(Cc2ccc(F)cc2)C1=O ZINC000035886546 523420111 /nfs/dbraw/zinc/42/01/11/523420111.db2.gz DMBANDCRUCBEAU-HSZRJFAPSA-N 0 0 447.510 4.847 10 0 IJAERN COC(=O)Nc1c(I)nsc1-c1cc(Cl)cc(Cl)c1 ZINC000035973681 523465194 /nfs/dbraw/zinc/46/51/94/523465194.db2.gz GWESKIHXBRBFHB-UHFFFAOYSA-N 0 0 429.066 4.900 10 0 IJAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@H](C(C)(C)C)C3)c1 ZINC000020408001 524222792 /nfs/dbraw/zinc/22/27/92/524222792.db2.gz UKIQCGSYSAWQDZ-SFHVURJKSA-N 0 0 440.609 4.932 10 0 IJAERN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CCC(C)C)C(=O)c2ccco2)o1 ZINC000035809389 524414403 /nfs/dbraw/zinc/41/44/03/524414403.db2.gz OUNDCHBGFZNGNZ-UHFFFAOYSA-N 0 0 436.552 4.941 10 0 IJAERN Cc1cc(Nc2nc(C(=O)NC[C@H]3CCCO3)cc3occc32)ccc1Br ZINC000035503338 525306481 /nfs/dbraw/zinc/30/64/81/525306481.db2.gz YNWGOFFAGJNXNY-CQSZACIVSA-N 0 0 430.302 4.551 10 0 IJAERN COc1cccc(-c2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3Cl)no2)c1 ZINC000036012568 525704527 /nfs/dbraw/zinc/70/45/27/525704527.db2.gz SIQSAYQKTMMGBV-IBGZPJMESA-N 0 0 426.900 4.825 10 0 IJAERN COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)c1 ZINC000012430814 525967343 /nfs/dbraw/zinc/96/73/43/525967343.db2.gz JPMRVCWDTLRZJZ-HXUWFJFHSA-N 0 0 446.547 4.904 10 0 IJAERN O=C(NCCc1ccccc1)[C@H]1CC[C@H](c2ccccc2)N(C(=O)c2ccccc2F)C1 ZINC000037545517 526425661 /nfs/dbraw/zinc/42/56/61/526425661.db2.gz YZEOTFIOKIIMSC-WIOPSUGQSA-N 0 0 430.523 4.778 10 0 IJAERN O=C(NCc1ccccc1F)[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)c2ccccc2)C1 ZINC000037545789 526752735 /nfs/dbraw/zinc/75/27/35/526752735.db2.gz IBUVJPQYHFGQIU-XUZZJYLKSA-N 0 0 434.486 4.875 10 0 IJAERN O=C(c1ccccn1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 ZINC000020636977 526813104 /nfs/dbraw/zinc/81/31/04/526813104.db2.gz IWAPUXYPLHQAKP-QHCPKHFHSA-N 0 0 434.511 4.664 10 0 IJAERN O[C@@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1ccc(OC(F)F)cc1)CCO2 ZINC000012165563 527665313 /nfs/dbraw/zinc/66/53/13/527665313.db2.gz AESQZIKUIALSPN-QHCPKHFHSA-N 0 0 425.475 4.959 10 0 IJAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N3C[C@H](C)C[C@H](C)C3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757214 536659651 /nfs/dbraw/zinc/65/96/51/536659651.db2.gz NIDHXYCNIMGZFS-IUPPTMKVSA-N 0 0 438.543 4.823 10 0 IJAERN O=C(C1CCCC1)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)CC1CC1 ZINC000036094511 556592841 /nfs/dbraw/zinc/59/28/41/556592841.db2.gz UOYNHUXSKKTWQQ-UHFFFAOYSA-N 0 0 434.989 4.797 10 0 IJAERN COc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2Cl)cc1OC ZINC000036247485 556595302 /nfs/dbraw/zinc/59/53/02/556595302.db2.gz MRQJRPOYBUREST-UHFFFAOYSA-N 0 0 435.904 4.892 10 0 IJAERN C[C@H]1CCCC[C@H]1NC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000103581455 557316700 /nfs/dbraw/zinc/31/67/00/557316700.db2.gz CRSDGQNKTRVMNC-CYYCYGDNSA-N 0 0 448.350 4.886 10 0 IJAERN COc1ccc([C@@H]2c3c4ccccc4n(C)c3C(=O)N2CC(=O)Nc2ccccc2F)cc1 ZINC000008594078 562953002 /nfs/dbraw/zinc/95/30/02/562953002.db2.gz QOABOTCUCDTFQR-XMMPIXPASA-N 0 0 443.478 4.510 10 0 IJAERN COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1 ZINC000019227168 563022580 /nfs/dbraw/zinc/02/25/80/563022580.db2.gz WOYLHCUDKKWPCF-XTXLJPNXSA-N 0 0 434.511 4.877 10 0 IJAERN C[C@@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028817821 563064770 /nfs/dbraw/zinc/06/47/70/563064770.db2.gz GDKGOXUWEBGZBY-WQTURIIHSA-N 0 0 430.629 4.719 10 0 endogenous,in-man IJAERN COc1ccccc1-c1nc(C[S@](=O)Cc2cc(Cl)cc3c2OCOC3)cs1 ZINC000083982727 568787871 /nfs/dbraw/zinc/78/78/71/568787871.db2.gz WOAKCZRGZBPLHO-NDEPHWFRSA-N 0 0 435.954 4.788 10 0 IJAERN COC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1 ZINC000034320246 568820911 /nfs/dbraw/zinc/82/09/11/568820911.db2.gz USKYBFXFAZSNFB-UHFFFAOYSA-N 0 0 449.936 4.979 10 0 IJAERN COc1ccc(C2=NO[C@@H](CN(Cc3ccccc3Cl)C(=O)NC(C)(C)C)C2)cc1 ZINC000035944468 568932656 /nfs/dbraw/zinc/93/26/56/568932656.db2.gz IVIPQNBFCRSKAR-LJQANCHMSA-N 0 0 429.948 4.852 10 0 IJAERN CC(C)COc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1 ZINC000037384995 569192296 /nfs/dbraw/zinc/19/22/96/569192296.db2.gz VFPBVZMNIZIDNR-UHFFFAOYSA-N 0 0 446.463 4.543 10 0 IJAERN O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12 ZINC000027534629 569267771 /nfs/dbraw/zinc/26/77/71/569267771.db2.gz YITFYKILDOQISU-UHFFFAOYSA-N 0 0 443.938 4.862 10 0 IJAERN Cc1nc(NC(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C(=O)N(C)C ZINC000003634427 569455444 /nfs/dbraw/zinc/45/54/44/569455444.db2.gz CYZNCIHBSQBBBO-UHFFFAOYSA-N 0 0 439.324 4.676 10 0 IJAERN O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCOCC1 ZINC000009251548 569515905 /nfs/dbraw/zinc/51/59/05/569515905.db2.gz YRJATFUPGVZQOY-UHFFFAOYSA-N 0 0 445.544 4.862 10 0 IJAERN c1ccc(Cc2nc3sc4c(c3c(N3CCN(c5ccccn5)CC3)n2)CCCC4)cc1 ZINC000002452507 132254548 /nfs/dbraw/zinc/25/45/48/132254548.db2.gz GANSMBBOSZDWLE-UHFFFAOYSA-N 0 0 441.604 4.883 10 0 IJAERN C=Cc1ccc(CSc2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)cc1 ZINC000033256477 519318550 /nfs/dbraw/zinc/31/85/50/519318550.db2.gz VFMDDAUPCKTWGV-UHFFFAOYSA-N 0 0 434.565 4.795 10 0 IJAERN CC(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035752641 519798267 /nfs/dbraw/zinc/79/82/67/519798267.db2.gz RJJPXXPNHLIMKY-MRXNPFEDSA-N 0 0 448.470 4.617 10 0 IJAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C)cc1)C(=O)Nc1ccccc1 ZINC000035471423 521540426 /nfs/dbraw/zinc/54/04/26/521540426.db2.gz PMTUKZVHCLEFQS-VWLOTQADSA-N 0 0 430.552 4.672 10 0 IJAERN COc1cc(C(=O)N2CCC(n3nc(C(C)C)cc3C(C)C)CC2)cc(OC)c1OC ZINC000022650296 522072133 /nfs/dbraw/zinc/07/21/33/522072133.db2.gz YYTWGZAXLKSSIF-UHFFFAOYSA-N 0 0 429.561 4.633 10 0 IJAERN COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COc1ccc(F)cc1 ZINC000033306977 523409850 /nfs/dbraw/zinc/40/98/50/523409850.db2.gz LKRQWGIYRPHQOW-KGENOOAVSA-N 0 0 434.492 4.676 10 0 IJAERN COc1ccc(OC)c(CC(=O)N2CCOc3c(cc(-c4ccc(C)cc4)cc3OC)C2)c1 ZINC000012218014 524813135 /nfs/dbraw/zinc/81/31/35/524813135.db2.gz CZVAQWXKJDACCV-UHFFFAOYSA-N 0 0 447.531 4.652 10 0 IJAERN C[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)on1 ZINC000020783563 524898767 /nfs/dbraw/zinc/89/87/67/524898767.db2.gz BLYLGOOEQJTQRX-INIZCTEOSA-N 0 0 445.475 4.677 10 0 IJAERN Cc1noc(C)c1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccc4nc(C)ccc4c3)c2O1 ZINC000012024197 526470993 /nfs/dbraw/zinc/47/09/93/526470993.db2.gz ZCSWKPJEMYXYGQ-NRFANRHFSA-N 0 0 427.504 4.857 10 0 IJAERN [NH3+][C@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl ZINC000021301627 527384469 /nfs/dbraw/zinc/38/44/69/527384469.db2.gz NOFAPHVIBWLHAO-ISKFKSNPSA-N 0 0 435.907 4.581 10 0 IJAERN COc1ccc(-n2c(/C=C3/c4ccccc4N(C(C)C)C3=O)nc3ccccc3c2=O)cc1 ZINC000008769747 556213264 /nfs/dbraw/zinc/21/32/64/556213264.db2.gz NEQDLRNEOMPZCA-JWGURIENSA-N 0 0 437.499 4.690 10 0 IJAERN CCCCNC(=O)[C@H]1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(Cl)cc2)C1 ZINC000065080754 556357479 /nfs/dbraw/zinc/35/74/79/556357479.db2.gz BCISULRIKMFBEG-HNNXBMFYSA-N 0 0 431.993 4.577 10 0 IJAERN Cc1cc(C)c(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)[nH]1 ZINC000011753573 556651546 /nfs/dbraw/zinc/65/15/46/556651546.db2.gz LSOAJARWRCMWAO-UHFFFAOYSA-N 0 0 440.935 4.603 10 0 IJAERN COc1ccccc1[C@@H]1CCCN1C(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1 ZINC000011909014 556672156 /nfs/dbraw/zinc/67/21/56/556672156.db2.gz LMSSBQAPZKHTJZ-DEOSSOPVSA-N 0 0 444.579 4.835 10 0 IJAERN Cc1ccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1 ZINC000038148925 563096384 /nfs/dbraw/zinc/09/63/84/563096384.db2.gz QWVYBYGMGWRKSC-VXPUYCOJSA-N 0 0 427.342 4.501 10 0 IJAERN CN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000026771399 568916659 /nfs/dbraw/zinc/91/66/59/568916659.db2.gz YNBATWRMPHVWPG-AQTBWJFISA-N 0 0 430.982 4.590 10 0 IJAERN O=C(NCc1ccncc1)c1coc(CN(Cc2ccccc2)Cc2ccccc2Cl)n1 ZINC000036072256 568946072 /nfs/dbraw/zinc/94/60/72/568946072.db2.gz ZBSDJHWEQXXRGI-UHFFFAOYSA-N 0 0 446.938 4.855 10 0 IJAERN COc1cccc(NC(=O)N2CCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1 ZINC000034781943 569586771 /nfs/dbraw/zinc/58/67/71/569586771.db2.gz FJHYXOGXKIYRJO-UHFFFAOYSA-N 0 0 445.567 4.938 10 0 IJAERN CC(C)CN(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)C(=O)Cc1cccs1 ZINC000035944246 519718218 /nfs/dbraw/zinc/71/82/18/519718218.db2.gz GUOOTBHBKUZZKH-UHFFFAOYSA-N 0 0 439.581 4.887 10 0 IJAERN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@H](c2cn(C)c3ccccc23)c2ccc(C)cc2)C1 ZINC000035891630 521105202 /nfs/dbraw/zinc/10/52/02/521105202.db2.gz VRKXUWJEJIEFNI-GGAORHGYSA-N 0 0 432.564 4.810 10 0 IJAERN COC(=O)c1cc(-c2cc(Br)ccn2)nc(-c2cc(Br)ccn2)c1 ZINC000238809055 521793815 /nfs/dbraw/zinc/79/38/15/521793815.db2.gz ICNLDMLYXQLBDQ-UHFFFAOYSA-N 0 0 449.102 4.517 10 0 IJAERN CC[C@H]1Oc2ccc(NC(=O)c3ccc(OC)cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035884434 523419444 /nfs/dbraw/zinc/41/94/44/523419444.db2.gz MUDLRIGUALKAOU-HSZRJFAPSA-N 0 0 448.494 4.786 10 0 IJAERN COc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C1CC1 ZINC000016486368 524337250 /nfs/dbraw/zinc/33/72/50/524337250.db2.gz HDYHVJLXDAGEEK-RUZDIDTESA-N 0 0 446.572 4.536 10 0 IJAERN COc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 ZINC000035777861 524958520 /nfs/dbraw/zinc/95/85/20/524958520.db2.gz BMPPNGPOTHNJKX-UHFFFAOYSA-N 0 0 430.533 4.982 10 0 IJAERN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 ZINC000012279304 526101157 /nfs/dbraw/zinc/10/11/57/526101157.db2.gz JKJUBHDFPJIJIR-MOPGFXCFSA-N 0 0 436.581 4.557 10 0 IJAERN Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 ZINC000012279307 526102247 /nfs/dbraw/zinc/10/22/47/526102247.db2.gz JKJUBHDFPJIJIR-RBUKOAKNSA-N 0 0 436.581 4.557 10 0 IJAERN O=C(c1ccccn1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 ZINC000020636981 526813713 /nfs/dbraw/zinc/81/37/13/526813713.db2.gz IWAPUXYPLHQAKP-HSZRJFAPSA-N 0 0 434.511 4.664 10 0 IJAERN O=C(c1ccco1)N1CCN([C@H](c2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)CC1 ZINC000021538422 526830581 /nfs/dbraw/zinc/83/05/81/526830581.db2.gz HLTUIRXTDRRIRQ-NRFANRHFSA-N 0 0 448.910 4.530 10 0 IJAERN Cn1cc(CN2CCN(Cc3ccccn3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000020449381 527203553 /nfs/dbraw/zinc/20/35/53/527203553.db2.gz AKPQUYSYCMYVLN-UHFFFAOYSA-N 0 0 439.563 4.592 10 0 IJAERN CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000001047114 555611168 /nfs/dbraw/zinc/61/11/68/555611168.db2.gz DUALNALUQKUVMH-PHEKWQANSA-N 0 0 434.505 4.915 10 0 IJAERN O=C1c2ccc(N3Cc4ccccc4C3)cc2C(=O)N1CNc1ccc(Br)cc1 ZINC000003097702 555886386 /nfs/dbraw/zinc/88/63/86/555886386.db2.gz SXHOKIRWXIQWNP-UHFFFAOYSA-N 0 0 448.320 4.635 10 0 IJAERN COc1ccc(-c2nn(C)c3sc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc23)cc1OC ZINC000005007403 556620461 /nfs/dbraw/zinc/62/04/61/556620461.db2.gz MOAGVXYMUIWMLS-JJRVBVJISA-N 0 0 427.570 4.874 10 0 IJAERN Cc1cnc(C)c(-c2cccc3c2O[C@@H](CNC(=O)c2ccc(-c4ccco4)cc2)C3)n1 ZINC000011881084 556668459 /nfs/dbraw/zinc/66/84/59/556668459.db2.gz FPMANOWLHYSOPF-OAQYLSRUSA-N 0 0 425.488 4.754 10 0 IJAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)[C@H](O)CO ZINC000407986774 556804588 /nfs/dbraw/zinc/80/45/88/556804588.db2.gz KFXGXXGUZFFPJV-BXJWAFQDSA-N 0 0 448.581 4.806 10 0 IJAERN COc1ccc(OC)c(S(=O)(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccc2)c1 ZINC000033283825 557063225 /nfs/dbraw/zinc/06/32/25/557063225.db2.gz CBPRPLVNJUTJRE-VWLOTQADSA-N 0 0 448.544 4.522 10 0 IJAERN Cc1ccc(Cn2ccc3c2ccnc3SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000033298383 557074235 /nfs/dbraw/zinc/07/42/35/557074235.db2.gz SNRZGAUQTHSHBG-UHFFFAOYSA-N 0 0 445.544 4.895 10 0 IJAERN CCCn1cc(C2=CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)c2cccnc21 ZINC000096386509 557805683 /nfs/dbraw/zinc/80/56/83/557805683.db2.gz FZODXCHFAYJTCP-UHFFFAOYSA-N 0 0 445.972 4.586 10 0 IJAERN COc1c(-c2coc3cc4c(cc3c2=O)C[C@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 ZINC000003197516 562932743 /nfs/dbraw/zinc/93/27/43/562932743.db2.gz KJTDZAHLWHEULN-QFIPXVFZSA-N 0 0 434.488 4.727 10 0 in-vitro IJAERN COc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)[O-] ZINC000003933372 562939450 /nfs/dbraw/zinc/93/94/50/562939450.db2.gz IBPCNRNTIRZRJZ-QFIPXVFZSA-N 0 0 425.912 4.580 10 0 in-man IJAERN O=C(Nc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1 ZINC000013684492 563001120 /nfs/dbraw/zinc/00/11/20/563001120.db2.gz KGTWDYAHTNDESB-UHFFFAOYSA-N 0 0 425.492 4.566 10 0 IJAERN COc1ccccc1-c1nc(C[S@@](=O)Cc2cc(Cl)cc3c2OCOC3)cs1 ZINC000083982724 568787921 /nfs/dbraw/zinc/78/79/21/568787921.db2.gz WOAKCZRGZBPLHO-MUUNZHRXSA-N 0 0 435.954 4.788 10 0 IJAERN O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Oc2cc(-c3ccccc3)ncn2)c1 ZINC000064578714 568934146 /nfs/dbraw/zinc/93/41/46/568934146.db2.gz DWWPPWXQPSQEQZ-UHFFFAOYSA-N 0 0 425.444 4.959 10 0 IJAERN CCOC(=O)C1=C(COc2ccc(C)c(C)c2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000036083482 568947236 /nfs/dbraw/zinc/94/72/36/568947236.db2.gz KFLWLIHWPIGMKT-NRFANRHFSA-N 0 0 428.916 4.549 10 0 IJAERN O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1Cc1ccc(F)cc1 ZINC000009252094 569294842 /nfs/dbraw/zinc/29/48/42/569294842.db2.gz DWQQERFJNUJLLU-UHFFFAOYSA-N 0 0 449.283 4.661 10 0 IJAERN COc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N2CC(=O)Nc3ccccc32)cc1 ZINC000003625543 132266527 /nfs/dbraw/zinc/26/65/27/132266527.db2.gz WYEXIHZRUMXWSV-RUZDIDTESA-N 0 0 429.520 4.957 10 0 IJAERN CC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042154 519659235 /nfs/dbraw/zinc/65/92/35/519659235.db2.gz IUVTZFZGHJZFJL-LEWJYISDSA-N 0 0 432.486 4.724 10 0 IJAERN CCOC(=O)c1c(C)c(C(=O)[C@H](C)N(C)C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1C ZINC000035868716 521387918 /nfs/dbraw/zinc/38/79/18/521387918.db2.gz GERLRZCBFPQBTG-IBGZPJMESA-N 0 0 446.547 4.829 10 0 IJAERN CCNC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000035971080 521739557 /nfs/dbraw/zinc/73/95/57/521739557.db2.gz XWCXLAPERWFPEG-QFIPXVFZSA-N 0 0 434.540 4.684 10 0 IJAERN CCc1nc(C)c(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(OC)c2OC)[nH]1 ZINC000012317470 522201301 /nfs/dbraw/zinc/20/13/01/522201301.db2.gz LKVRYXSFVFMXAS-VWLOTQADSA-N 0 0 430.552 4.927 10 0 IJAERN CN(C)c1ccc(NC(=O)C2CCCC2)cc1CN(C[C@H]1CCCO1)C(=O)CC(C)(C)C ZINC000035944910 522222066 /nfs/dbraw/zinc/22/20/66/522222066.db2.gz WDQKHQRCNMVIIW-JOCHJYFZSA-N 0 0 443.632 4.825 10 0 IJAERN Cc1ccc(CN(C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)o1 ZINC000012305521 524392764 /nfs/dbraw/zinc/39/27/64/524392764.db2.gz ATQDPUBJNYEZAU-UHFFFAOYSA-N 0 0 448.954 4.720 10 0 IJAERN Cc1nc(COc2ccccc2C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)no1 ZINC000014780484 526910851 /nfs/dbraw/zinc/91/08/51/526910851.db2.gz LJIGHBSEINBKIJ-UHFFFAOYSA-N 0 0 435.509 4.851 10 0 IJAERN [NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 ZINC000021302545 527329438 /nfs/dbraw/zinc/32/94/38/527329438.db2.gz ZFJBDWMQQYJVFW-LADGPHEKSA-N 0 0 435.907 4.581 10 0 IJAERN Cc1nn(-c2ccccc2)c2c1[C@@H](c1c(Cl)cccc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000021658640 527553972 /nfs/dbraw/zinc/55/39/72/527553972.db2.gz DHPQYNAWBZGCDX-INIZCTEOSA-N 0 0 440.290 4.514 10 0 IJAERN O=C(Nc1ccccc1Sc1n[nH]c(Br)n1)c1ccc(C(F)(F)F)cc1 ZINC000033114950 556554246 /nfs/dbraw/zinc/55/42/46/556554246.db2.gz RXSODDLSWMHEEJ-UHFFFAOYSA-N 0 0 443.248 4.990 10 0 IJAERN O=C(NCc1nc2ccccc2c(NCc2cccc(C(F)(F)F)c2)n1)c1cccnc1 ZINC000011814834 556658066 /nfs/dbraw/zinc/65/80/66/556658066.db2.gz PFHJWLHVUJUELW-UHFFFAOYSA-N 0 0 437.425 4.586 10 0 IJAERN Cc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)c1 ZINC000017099895 556665196 /nfs/dbraw/zinc/66/51/96/556665196.db2.gz KKAKGWCJVSIRNR-UHFFFAOYSA-N 0 0 435.996 4.709 10 0 IJAERN COc1ccc(NC(=O)c2c(C)sc3c2ncn(C2CCCCC2)c3=O)cc1OC ZINC000065297660 556718195 /nfs/dbraw/zinc/71/81/95/556718195.db2.gz QRBSSGGNKCYQMA-UHFFFAOYSA-N 0 0 427.526 4.541 10 0 IJAERN COc1cc(Cl)c(NC(=O)[C@H]2CCCN(c3nccc4sccc43)C2)c(OC)c1 ZINC000033174341 556884188 /nfs/dbraw/zinc/88/41/88/556884188.db2.gz GBNWGYGKQBXELD-ZDUSSCGKSA-N 0 0 431.945 4.822 10 0 IJAERN COC(=O)c1c2c(sc1NC(=O)CSc1nnc(C)s1)C[C@H](C(C)(C)C)CC2 ZINC000020427288 557015753 /nfs/dbraw/zinc/01/57/53/557015753.db2.gz BEFXBTDWSBCTDC-LLVKDONJSA-N 0 0 439.628 4.576 10 0 IJAERN S=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1cccc(Cl)c1 ZINC000020437174 557016941 /nfs/dbraw/zinc/01/69/41/557016941.db2.gz XYCMSJFBYJCKMX-UHFFFAOYSA-N 0 0 438.424 4.915 10 0 IJAERN COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@H]2/C(C)=C\c2ccccc2)cc1 ZINC000208305903 569189420 /nfs/dbraw/zinc/18/94/20/569189420.db2.gz JAPQYSPXNZKVML-YOBSFCNSSA-N 0 0 430.479 4.686 10 0 IJAERN Cc1cc2c(cc(C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(F)c(F)c2)s1 ZINC000037525980 569199077 /nfs/dbraw/zinc/19/90/77/569199077.db2.gz OWCZTXCKNUOEPV-UHFFFAOYSA-N 0 0 440.471 4.996 10 0 IJAERN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@@H]3CC(C)(C)CC(=O)[C@H]32)c(Cl)c1O ZINC000048534584 569258095 /nfs/dbraw/zinc/25/80/95/569258095.db2.gz LCAMALWZDGVNQK-VMDGZTHMSA-N 0 0 431.960 4.758 10 0 IJAERN CCC1=C(C(=O)OC)[C@@H](c2cccc(NC(=O)c3cccs3)c2)N2CCCSC2=N1 ZINC000016613791 569586824 /nfs/dbraw/zinc/58/68/24/569586824.db2.gz LCBHPPHXGYXJNI-LJQANCHMSA-N 0 0 441.578 4.687 10 0 IJAERN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(CO)O2 ZINC000008219591 291392641 /nfs/dbraw/zinc/39/26/41/291392641.db2.gz NELZMZLNTYWIPD-MLBSDYKWSA-N 0 0 430.629 4.829 10 0 biogenic,in-vitro IJAERN CC(C)OCCCn1c2nnc(SCc3ccccc3Cl)n2c2ccccc2c1=O ZINC000033256466 519764962 /nfs/dbraw/zinc/76/49/62/519764962.db2.gz AWYQTVBZQODRIV-UHFFFAOYSA-N 0 0 442.972 4.805 10 0 IJAERN CCCCNC(=O)Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000021658229 520632221 /nfs/dbraw/zinc/63/22/21/520632221.db2.gz CDIUDGNYHQLKBZ-UHFFFAOYSA-N 0 0 441.553 4.768 10 0 IJAERN CCOc1ccc(CNC(=O)c2ccc(C[S@](=O)Cc3cccc(Cl)c3)o2)cc1 ZINC000020515318 520997888 /nfs/dbraw/zinc/99/78/88/520997888.db2.gz SDZRRSUDNGIUNP-LJAQVGFWSA-N 0 0 431.941 4.711 10 0 IJAERN CNC(=O)c1cccc(Nc2c(Oc3ccc(Cl)cc3)cnn(-c3ccccc3)c2=O)c1 ZINC000036061558 521912381 /nfs/dbraw/zinc/91/23/81/521912381.db2.gz DDYAMEWDXONSTQ-UHFFFAOYSA-N 0 0 446.894 4.781 10 0 IJAERN CC[C@@H]1Oc2ccc(NC(=O)c3ccc(OC)cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035884436 523606461 /nfs/dbraw/zinc/60/64/61/523606461.db2.gz MUDLRIGUALKAOU-QHCPKHFHSA-N 0 0 448.494 4.786 10 0 IJAERN Cc1[nH]c2c(cccc2C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c1C ZINC000012386767 525418528 /nfs/dbraw/zinc/41/85/28/525418528.db2.gz WFZYVYKJUVXRJH-LJQANCHMSA-N 0 0 435.543 4.873 10 0 IJAERN CSc1ccc(Cl)c(C(=O)N2CCN(c3ccnc(-c4cccc(F)c4)n3)CC2)c1 ZINC000033300815 526011975 /nfs/dbraw/zinc/01/19/75/526011975.db2.gz GDNYXLQURMCCQT-UHFFFAOYSA-N 0 0 442.947 4.620 10 0 IJAERN O=C(c1ccc(F)cc1)N(Cc1nccn1Cc1cccc(Cl)c1)C[C@H]1CCCO1 ZINC000035964583 526688704 /nfs/dbraw/zinc/68/87/04/526688704.db2.gz RSCKBABKEZRYNS-OAQYLSRUSA-N 0 0 427.907 4.545 10 0 IJAERN Cc1oc2ncnc(N3CCC[C@@H](C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)c2c1C ZINC000032960037 526794511 /nfs/dbraw/zinc/79/45/11/526794511.db2.gz FRQNYXIZKWRDMG-CQSZACIVSA-N 0 0 434.418 4.593 10 0 IJAERN Cc1cccc([C@@H]2c3cc(OCC(=O)NC(C)C)ccc3CCN2C(=O)C2CCCC2)c1 ZINC000034726221 555882136 /nfs/dbraw/zinc/88/21/36/555882136.db2.gz HGUIDUXSUSFPEJ-AREMUKBSSA-N 0 0 434.580 4.563 10 0 IJAERN O=C(NCc1cccc(F)c1)[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2cccc(F)c2)C1 ZINC000034709683 556581230 /nfs/dbraw/zinc/58/12/30/556581230.db2.gz VCAIRNMPNLLAAZ-VXKWHMMOSA-N 0 0 434.486 4.527 10 0 IJAERN O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2nc(-c3ccccc3Cl)nn12 ZINC000048513342 556700209 /nfs/dbraw/zinc/70/02/09/556700209.db2.gz ZAIORRGDOSHSLZ-KGENOOAVSA-N 0 0 445.931 4.598 10 0 IJAERN COc1ccc(OC)c(S(=O)(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccccc2)c1 ZINC000033283826 557063216 /nfs/dbraw/zinc/06/32/16/557063216.db2.gz CBPRPLVNJUTJRE-RUZDIDTESA-N 0 0 448.544 4.522 10 0 IJAERN O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2nc3ccccc3s2)CC1 ZINC000023339779 557157339 /nfs/dbraw/zinc/15/73/39/557157339.db2.gz PODYAALLOXHJLJ-UHFFFAOYSA-N 0 0 431.565 4.511 10 0 IJAERN CCCCOc1ccc([C@H](C)NC(=O)CCS(=O)(=O)Cc2ccccc2Cl)cc1 ZINC000002941316 562930953 /nfs/dbraw/zinc/93/09/53/562930953.db2.gz SDZDFJKQPGOCAE-KRWDZBQOSA-N 0 0 437.989 4.701 10 0 IJAERN O=C(CSc1ccc(F)cc1)N(CCCn1ccnc1)c1nc2c(cccc2F)s1 ZINC000010381532 562978703 /nfs/dbraw/zinc/97/87/03/562978703.db2.gz BSQCPZVHUFNVDE-UHFFFAOYSA-N 0 0 444.532 4.987 10 0 IJAERN O=C1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 ZINC000013435564 568828120 /nfs/dbraw/zinc/82/81/20/568828120.db2.gz XDRGBAJBRHEMCV-RGSZASNESA-N 0 0 432.516 4.690 10 0 IJAERN CC(C)[C@@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)N1C[C@@H](C)O[C@H](C)C1 ZINC000225418932 568885208 /nfs/dbraw/zinc/88/52/08/568885208.db2.gz FHFGGLNBNXQHRZ-HLIPFELVSA-N 0 0 444.576 4.568 10 0 IJAERN CCC1=C(C(=O)OC)[C@H](c2cccc(NC(=O)c3cccs3)c2)N2CCCSC2=N1 ZINC000016613792 569586851 /nfs/dbraw/zinc/58/68/51/569586851.db2.gz LCBHPPHXGYXJNI-IBGZPJMESA-N 0 0 441.578 4.687 10 0 IJAERN COc1ccc(CN2CCCN(c3cccc(NC(=O)c4cccc(OC)c4)c3)C2=O)cc1 ZINC000037545023 569586864 /nfs/dbraw/zinc/58/68/64/569586864.db2.gz YVPXIKBPLRHIFV-UHFFFAOYSA-N 0 0 445.519 4.788 10 0 IJAERN COc1ccc(CN2CCCN(c3ccc(NC(=O)c4cccc(OC)c4)cc3)C2=O)cc1 ZINC000037544661 569586870 /nfs/dbraw/zinc/58/68/70/569586870.db2.gz RWAHQJMCMPQXGD-UHFFFAOYSA-N 0 0 445.519 4.788 10 0 IJAERN CC(=O)N(Cc1ccc(F)cc1)Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C ZINC000035943854 519468238 /nfs/dbraw/zinc/46/82/38/519468238.db2.gz BFHNNEFFZIBRKC-UHFFFAOYSA-N 0 0 437.490 4.832 10 0 IJAERN CC(=O)Nc1cccc(-c2nc(CNC(=O)CCCc3ccc(Cl)cc3)c(C)o2)c1 ZINC000014951152 519735171 /nfs/dbraw/zinc/73/51/71/519735171.db2.gz UGIGZRUVOWGJIV-UHFFFAOYSA-N 0 0 425.916 4.901 10 0 IJAERN CCCNC(=O)Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021353590 519882358 /nfs/dbraw/zinc/88/23/58/519882358.db2.gz ZPGNDIDZWCFVQE-UHFFFAOYSA-N 0 0 443.981 4.892 10 0 IJAERN CCCCN(CC)C(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000020564359 520456793 /nfs/dbraw/zinc/45/67/93/520456793.db2.gz GYHBXSIPFBDRTJ-UHFFFAOYSA-N 0 0 448.615 4.606 10 0 IJAERN CCOC(=O)C1CCN(C(=O)c2cnc(-c3ccccc3)nc2Nc2ccc(C)cc2)CC1 ZINC000035981649 520571757 /nfs/dbraw/zinc/57/17/57/520571757.db2.gz WLWYHVBBIVNTJA-UHFFFAOYSA-N 0 0 444.535 4.611 10 0 IJAERN CCOc1ccc2[nH]c(SCC(=O)N(c3c(C)cccc3C)[C@@H](C)COC)nc2c1 ZINC000035167666 521306878 /nfs/dbraw/zinc/30/68/78/521306878.db2.gz USPCRIAGZKJOHY-KRWDZBQOSA-N 0 0 427.570 4.739 10 0 IJAERN CCOC(=O)c1c(C)c(C(=O)CN(C(=O)c2cccc3ccccc32)C(C)C)c(C)n1C ZINC000035868602 521385700 /nfs/dbraw/zinc/38/57/00/521385700.db2.gz WTBMOYKHSZOWSS-UHFFFAOYSA-N 0 0 434.536 4.705 10 0 IJAERN CCOC(=O)c1cccc2c1C(=O)[C@H](c1nccn1C)[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000091369092 521547121 /nfs/dbraw/zinc/54/71/21/521547121.db2.gz YQMPKXOVNKXSLT-MOPGFXCFSA-N 0 0 443.425 4.749 10 0 IJAERN CC[C@@H]1Oc2ccc(NC(=O)NCc3ccccc3)cc2CN(Cc2ccc(F)cc2)C1=O ZINC000035886548 523606248 /nfs/dbraw/zinc/60/62/48/523606248.db2.gz DMBANDCRUCBEAU-QHCPKHFHSA-N 0 0 447.510 4.847 10 0 IJAERN COCCN(Cc1cccn1Cc1ccc(C)cc1)C(=O)c1ccc(Br)cc1 ZINC000035728888 523757573 /nfs/dbraw/zinc/75/75/73/523757573.db2.gz UUHFAOKDDZDQTM-UHFFFAOYSA-N 0 0 441.369 4.896 10 0 IJAERN C[C@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)on1 ZINC000020783567 524706163 /nfs/dbraw/zinc/70/61/63/524706163.db2.gz BLYLGOOEQJTQRX-MRXNPFEDSA-N 0 0 445.475 4.677 10 0 IJAERN C[C@H](NC(=S)NCCCCCCNC(=S)N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000020551417 525277201 /nfs/dbraw/zinc/27/72/01/525277201.db2.gz RKWZTAOLUNXFHW-PMACEKPBSA-N 0 0 442.698 4.997 10 0 IJAERN COc1cccc(NC(=O)Nc2ccc3c(c2)CN(CCc2ccccc2)C(=O)[C@H](C)O3)c1 ZINC000035886490 526195859 /nfs/dbraw/zinc/19/58/59/526195859.db2.gz VOXPLENBBYGMJZ-SFHVURJKSA-N 0 0 445.519 4.691 10 0 IJAERN O=C(COc1ccccc1)Nc1ccccc1[C@@H]1SCC(=O)N1c1ccc(F)cc1F ZINC000035928233 526987718 /nfs/dbraw/zinc/98/77/18/526987718.db2.gz CJQRANGAMBWORS-QHCPKHFHSA-N 0 0 440.471 4.761 10 0 IJAERN O=C(CSC1=N/C(=C\c2cccs2)C(=O)N1C1CCCCC1)NCc1ccccc1 ZINC000035678040 527010923 /nfs/dbraw/zinc/01/09/23/527010923.db2.gz UVWVFLIVMFBTKL-ZHZULCJRSA-N 0 0 439.606 4.670 10 0 IJAERN O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2 ZINC000021882382 527517169 /nfs/dbraw/zinc/51/71/69/527517169.db2.gz HZZQOZPIIMLEHA-UHFFFAOYSA-N 0 0 433.464 4.613 10 0 IJAERN Cc1ccccc1-n1nc(C(=O)NCCc2c[nH]c3ccccc23)nc1CCc1ccccc1 ZINC000034911840 555923641 /nfs/dbraw/zinc/92/36/41/555923641.db2.gz LGNZAFNGGORCGK-UHFFFAOYSA-N 0 0 449.558 4.815 10 0 IJAERN O=C(NCCCc1ccccc1)[C@@H]1CC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2 ZINC000011787069 556353855 /nfs/dbraw/zinc/35/38/55/556353855.db2.gz PVCMPZLVLVMKHV-NRFANRHFSA-N 0 0 444.497 4.697 10 0 IJAERN O=C(Nc1ccnn1C1CCN(C(=O)CCC(F)(F)F)CC1)Nc1ccccc1Cl ZINC000011817930 556658567 /nfs/dbraw/zinc/65/85/67/556658567.db2.gz NBEWGTIKOAXIIT-UHFFFAOYSA-N 0 0 443.857 4.687 10 0 IJAERN CCn1c2ccccc2c2cc(NC(=O)CCCN(C)S(=O)(=O)c3ccccc3)ccc21 ZINC000020215214 556999310 /nfs/dbraw/zinc/99/93/10/556999310.db2.gz GSOOPUYZLYJUOP-UHFFFAOYSA-N 0 0 449.576 4.854 10 0 IJAERN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000020408385 557013992 /nfs/dbraw/zinc/01/39/92/557013992.db2.gz ALSHWXPRWDAZEU-XSFVSMFZSA-N 0 0 445.562 4.807 10 0 IJAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Br)n1 ZINC000048534566 557077420 /nfs/dbraw/zinc/07/74/20/557077420.db2.gz MHIDXDNOFYUBIL-UHFFFAOYSA-N 0 0 429.358 4.817 10 0 IJAERN C[C@H](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl ZINC000113514935 557116585 /nfs/dbraw/zinc/11/65/85/557116585.db2.gz GKJCVYLDJWTWQU-LSYFEZSPSA-N 0 0 444.322 4.764 10 0 IJAERN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2O)cc1 ZINC000040585163 563105451 /nfs/dbraw/zinc/10/54/51/563105451.db2.gz ZYTBICDVDQSEIG-UHFFFAOYSA-N 0 0 426.538 4.608 10 0 IJAERN COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1 ZINC000096177253 563196451 /nfs/dbraw/zinc/19/64/51/563196451.db2.gz MOUQUSSXULGVJU-GOSISDBHSA-N 0 0 441.329 4.623 10 0 IJAERN O=C(NCc1cccnc1)c1coc(CN(Cc2ccccc2)Cc2ccccc2Cl)n1 ZINC000036072268 568946071 /nfs/dbraw/zinc/94/60/71/568946071.db2.gz LZHOVHMHVDCLHB-UHFFFAOYSA-N 0 0 446.938 4.855 10 0 IJAERN COc1c2ccoc2c(Oc2c3ccoc3c(O)c3oc(=O)ccc23)c2oc(=O)ccc12 ZINC000014687447 569162209 /nfs/dbraw/zinc/16/22/09/569162209.db2.gz QYUOMKFQMCEXAF-UHFFFAOYSA-N 0 0 432.340 4.898 10 0 biogenic IJAERN O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc(Oc2ccccc2)cc1 ZINC000009407976 569182981 /nfs/dbraw/zinc/18/29/81/569182981.db2.gz MHCVTFAWWKYFCZ-UHFFFAOYSA-N 0 0 437.546 4.518 10 0 IJAERN CN(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000008766323 569474802 /nfs/dbraw/zinc/47/48/02/569474802.db2.gz OXLDVRURVCVMKK-RGEXLXHISA-N 0 0 445.009 4.980 10 0 IJAERN COc1cc(OC)c([C@@H]2[C@H](C)O[C@H](c3cc(OC)c(OC)cc3OC)[C@H]2C)cc1OC ZINC000004098824 291390696 /nfs/dbraw/zinc/39/06/96/291390696.db2.gz XCWBENSTFQIQNV-NHCASCSRSA-N 0 0 432.513 4.618 10 0 biogenic,in-vitro IJAERN C=C(C)COc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC ZINC000000843983 518609451 /nfs/dbraw/zinc/60/94/51/518609451.db2.gz WIPJLCRTDSPICK-RQZCQDPDSA-N 0 0 446.272 4.896 10 0 IJAERN CC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)/C=C/c1ccccc1 ZINC000035303080 519635073 /nfs/dbraw/zinc/63/50/73/519635073.db2.gz QYKLDDPMPUOCIL-FOCLMDBBSA-N 0 0 430.548 4.801 10 0 IJAERN COC(=O)c1ccnc(-c2cc(-c3ccc(C)cc3)cc(-c3cc(C(=O)OC)ccn3)n2)c1 ZINC000238809185 522297494 /nfs/dbraw/zinc/29/74/94/522297494.db2.gz LSWHSZSDWZQMKM-UHFFFAOYSA-N 0 0 439.471 4.754 10 0 IJAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccccc4)c(C)o3)cc2)o1 ZINC000012199265 522966745 /nfs/dbraw/zinc/96/67/45/522966745.db2.gz RMJAUPAVWSYNIW-UHFFFAOYSA-N 0 0 445.475 4.572 10 0 IJAERN COc1ccc(-c2csc(-c3cc4c([nH]c3=O)C[C@@H](c3ccco3)CC4=O)n2)cc1F ZINC000020850976 523160619 /nfs/dbraw/zinc/16/06/19/523160619.db2.gz COHNBTJSOYBUKP-CYBMUJFWSA-N 0 0 436.464 4.819 10 0 IJAERN COc1ccc(OC)c(-c2c[nH]c(-c3ccc(CNC(=O)c4ccnc(Cl)c4)cc3)n2)c1 ZINC000023455387 524793162 /nfs/dbraw/zinc/79/31/62/524793162.db2.gz BJJFWOZUPBUMLO-UHFFFAOYSA-N 0 0 448.910 4.739 10 0 IJAERN C[C@@H](NC(=S)NCCCCCCNC(=S)N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000020551415 525386465 /nfs/dbraw/zinc/38/64/65/525386465.db2.gz RKWZTAOLUNXFHW-BGYRXZFFSA-N 0 0 442.698 4.997 10 0 IJAERN Cc1ccc(-n2cc(CN3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)cc1 ZINC000012711114 525908255 /nfs/dbraw/zinc/90/82/55/525908255.db2.gz LZCNZJRGNPKXNZ-UHFFFAOYSA-N 0 0 427.527 4.704 10 0 IJAERN Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2ccc(Oc4ccccc4)o2)O3)n1 ZINC000012281087 525983829 /nfs/dbraw/zinc/98/38/29/525983829.db2.gz BTEQVCMZJIIPPE-NRFANRHFSA-N 0 0 441.487 4.879 10 0 IJAERN O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 ZINC000020986229 526732113 /nfs/dbraw/zinc/73/21/13/526732113.db2.gz KAXONXKXSWHZDN-UHFFFAOYSA-N 0 0 443.572 4.861 10 0 IJAERN O=C(c1ccco1)N1CCN([C@@H](c2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)CC1 ZINC000021538424 526831345 /nfs/dbraw/zinc/83/13/45/526831345.db2.gz HLTUIRXTDRRIRQ-OAQYLSRUSA-N 0 0 448.910 4.530 10 0 IJAERN O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)NCCc1c[nH]c2ccccc12 ZINC000021915622 526987009 /nfs/dbraw/zinc/98/70/09/526987009.db2.gz CPCMKFRQCMJPCT-UHFFFAOYSA-N 0 0 438.487 4.623 10 0 IJAERN O=C(Nc1ccc(Br)cc1)Nc1ccccc1Sc1ccc2nncn2n1 ZINC000032958427 527155553 /nfs/dbraw/zinc/15/55/53/527155553.db2.gz AHWUERDBNABIFX-UHFFFAOYSA-N 0 0 441.314 4.682 10 0 IJAERN COc1ccc(C=C(NC(=O)C=Cc2ccccc2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 ZINC000020310762 557007384 /nfs/dbraw/zinc/00/73/84/557007384.db2.gz CFLUMZBKGHTYOL-UNFCQQSFSA-N 0 0 440.499 4.707 10 0 IJAERN COc1cc(/C=C/C(=O)Nc2ccccc2)c(Br)c(OC)c1Br ZINC000048534075 557077469 /nfs/dbraw/zinc/07/74/69/557077469.db2.gz LDLOMXUTTDGFQN-CMDGGOBGSA-N 0 0 441.119 4.881 10 0 IJAERN O=C(c1cc(F)cc(F)c1)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1 ZINC000103071861 557418091 /nfs/dbraw/zinc/41/80/91/557418091.db2.gz FBBYUUUHEOIQOH-UHFFFAOYSA-N 0 0 433.458 4.997 10 0 IJAERN C[C@@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253591393 568643821 /nfs/dbraw/zinc/64/38/21/568643821.db2.gz QOLRLLFJMZLYQJ-LRGWJBHGSA-N 0 0 430.629 4.973 10 0 IJAERN C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253591395 568643873 /nfs/dbraw/zinc/64/38/73/568643873.db2.gz QOLRLLFJMZLYQJ-MLWKOCDCSA-N 0 0 430.629 4.973 10 0 IJAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000048544582 569258044 /nfs/dbraw/zinc/25/80/44/569258044.db2.gz NWSDGTDDTKKTQZ-LJQANCHMSA-N 0 0 433.932 4.524 10 0 IJAERN COc1ccc([C@H](C)NC(=O)c2sc(NCCc3ccccc3)nc2C)cc1OC ZINC000071326504 569574839 /nfs/dbraw/zinc/57/48/39/569574839.db2.gz SJBIUTOKEGHOAM-HNNXBMFYSA-N 0 0 425.554 4.614 10 0 IJAERN c1ccc(C(c2noc(CN(Cc3ccccn3)C[C@@H]3CCCO3)n2)c2ccccc2)cc1 ZINC000055054440 193933048 /nfs/dbraw/zinc/93/30/48/193933048.db2.gz AUXCMMQDWNFCHL-DEOSSOPVSA-N 0 0 440.547 4.826 10 0 IJAERN CN(Cc1ccccc1N1CCCCC1)C(=O)Cn1c2ccccc2nc1-c1cscn1 ZINC000009685454 132325850 /nfs/dbraw/zinc/32/58/50/132325850.db2.gz GWYKEARETDAUSK-UHFFFAOYSA-N 0 0 445.592 4.809 10 0 IJAERN CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000022446680 519756007 /nfs/dbraw/zinc/75/60/07/519756007.db2.gz AIUHRQHVWSUTGJ-UHFFFAOYSA-N 0 0 446.016 4.514 10 0 in-man IJAERN CCCCn1c2nn(CN(C)Cc3ccccc3Cl)c(=S)n2c2ccccc2c1=O ZINC000012552726 521378256 /nfs/dbraw/zinc/37/82/56/521378256.db2.gz VFWGDZCDMQXCAY-UHFFFAOYSA-N 0 0 441.988 4.723 10 0 IJAERN CCOC(=O)c1cn(Cc2c(F)cccc2Cl)c2ccc(Br)cc2c1=O ZINC000057344196 521569354 /nfs/dbraw/zinc/56/93/54/521569354.db2.gz KIFNYHYDACLDNO-UHFFFAOYSA-N 0 0 438.680 4.782 10 0 IJAERN CCc1nc(C)c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(OC)c2OC)[nH]1 ZINC000012317471 522200683 /nfs/dbraw/zinc/20/06/83/522200683.db2.gz LKVRYXSFVFMXAS-RUZDIDTESA-N 0 0 430.552 4.927 10 0 IJAERN Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)c1 ZINC000020450036 524111505 /nfs/dbraw/zinc/11/15/05/524111505.db2.gz JRXPVUBGQAVOFC-NRFANRHFSA-N 0 0 429.520 4.551 10 0 IJAERN Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)NCc2ccccc2)C2CC2)o1 ZINC000035766397 524416416 /nfs/dbraw/zinc/41/64/16/524416416.db2.gz QYCFRPKDGQTKAP-UHFFFAOYSA-N 0 0 449.526 4.630 10 0 IJAERN Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3C)CC2=O)cc1C ZINC000035166872 524979240 /nfs/dbraw/zinc/97/92/40/524979240.db2.gz GGBHHSOPTJBOEU-FQEVSTJZSA-N 0 0 441.531 4.856 10 0 IJAERN C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C ZINC000033495750 525128806 /nfs/dbraw/zinc/12/88/06/525128806.db2.gz YMUSGWGTHSRGHT-WVTZLOSNSA-N 0 0 438.564 4.719 10 0 biogenic,in-vitro IJAERN Cc1nnc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c32)s1 ZINC000012469726 526363338 /nfs/dbraw/zinc/36/33/38/526363338.db2.gz NWIHZHONVOAOGO-UHFFFAOYSA-N 0 0 433.971 4.902 10 0 IJAERN Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1ccc(-n2cccn2)cc1 ZINC000014963815 526729141 /nfs/dbraw/zinc/72/91/41/526729141.db2.gz XGSVZOYTOLXREW-UHFFFAOYSA-N 0 0 436.899 4.850 10 0 IJAERN O=c1c2ccccc2n2c(SCc3ccccc3F)nnc2n1Cc1ccc(F)cc1 ZINC000032985510 527465068 /nfs/dbraw/zinc/46/50/68/527465068.db2.gz ONAMYBZQQJYUPH-UHFFFAOYSA-N 0 0 434.471 4.663 10 0 IJAERN COc1ccc(-n2c(CNC(=O)C3(c4ccccc4)CCCCC3)nnc2SC)cc1 ZINC000011785529 556353124 /nfs/dbraw/zinc/35/31/24/556353124.db2.gz FYNZMBOXLCZUSZ-UHFFFAOYSA-N 0 0 436.581 4.516 10 0 IJAERN Cc1ccccc1CSc1nnc(CN(C)C/C=C/c2ccco2)n1C[C@H]1CCCO1 ZINC000055089997 556734264 /nfs/dbraw/zinc/73/42/64/556734264.db2.gz GSHITTLZPVGSOS-YHEXHBFFSA-N 0 0 438.597 4.796 10 0 IJAERN O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Oc1ccc2ccccc2c1 ZINC000069593556 556862640 /nfs/dbraw/zinc/86/26/40/556862640.db2.gz NHIVVJCNXORFFO-UHFFFAOYSA-N 0 0 429.347 4.870 10 0 IJAERN CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@H]1N(C)C(=O)OCC(Cl)(Cl)Cl ZINC000077319698 556999061 /nfs/dbraw/zinc/99/90/61/556999061.db2.gz CPHGBHOTGMYPHH-CRAIPNDOSA-N 0 0 434.747 4.645 10 0 in-vitro IJAERN COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1 ZINC000003006410 562931555 /nfs/dbraw/zinc/93/15/55/562931555.db2.gz UXZVEGIFNXETTQ-DEOSSOPVSA-N 0 0 447.531 4.839 10 0 IJAERN CCCC[C@H](CC)C(=O)OCCOCCOCCOCCOC(=O)[C@@H](CC)CCCC ZINC000025723343 563027534 /nfs/dbraw/zinc/02/75/34/563027534.db2.gz GYHPTPQZVBYHLC-VXKWHMMOSA-N 0 0 446.625 4.555 10 0 IJAERN COc1ccc(-c2cc3c(cc(NC(C)=O)cc3S(=O)(=O)c3ccccc3)n2C)cc1 ZINC000013366547 569289884 /nfs/dbraw/zinc/28/98/84/569289884.db2.gz JTRDCWCLSSUPRX-UHFFFAOYSA-N 0 0 434.517 4.645 10 0 IJAERN CC(C)Cc1ccc(C(=O)N2CCC3(CC[C@@H](CNC(=O)C4CCCCC4)O3)CC2)cc1 ZINC000012205080 519433274 /nfs/dbraw/zinc/43/32/74/519433274.db2.gz RNWWBLRZAUUAJP-DEOSSOPVSA-N 0 0 440.628 4.735 10 0 IJAERN CC(C)CC(=O)N(Cc1ccccc1)c1cccc(CC(=O)NCCc2ccccn2)c1 ZINC000034686504 519575116 /nfs/dbraw/zinc/57/51/16/519575116.db2.gz STRXRBKDLZOZFO-UHFFFAOYSA-N 0 0 429.564 4.562 10 0 IJAERN CCCOc1ccc(Br)cc1C[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020929429 520325154 /nfs/dbraw/zinc/32/51/54/520325154.db2.gz OBUBQWGENJNADV-LJQANCHMSA-N 0 0 431.330 4.505 10 0 IJAERN CCCCNC(=O)[C@H]1CN(C(=O)c2ccccc2C)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042229 520680300 /nfs/dbraw/zinc/68/03/00/520680300.db2.gz YPPFNIYPMLOCMN-RTWAWAEBSA-N 0 0 432.486 4.786 10 0 IJAERN CCOc1ccc(CN(Cc2nc(C(=O)N[C@H](C)CC)co2)Cc2ccc(F)cc2)cc1 ZINC000035705933 520967208 /nfs/dbraw/zinc/96/72/08/520967208.db2.gz SBEUFFCKIFNQRE-GOSISDBHSA-N 0 0 439.531 4.943 10 0 IJAERN CCCN(C)c1cc(CC)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)n1 ZINC000036028408 521516218 /nfs/dbraw/zinc/51/62/18/521516218.db2.gz SRAPZEGVBUSXNG-UHFFFAOYSA-N 0 0 435.597 4.503 10 0 IJAERN CC[C@H](C)NC(=O)Cn1c2c(-c3cccc(F)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658215 523977064 /nfs/dbraw/zinc/97/70/64/523977064.db2.gz OMBNMDYQFCOZME-ZDUSSCGKSA-N 0 0 441.553 4.766 10 0 IJAERN CSCC(=O)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000012279037 525347311 /nfs/dbraw/zinc/34/73/11/525347311.db2.gz GSXPJWVLLTTZMU-AREMUKBSSA-N 0 0 433.573 4.636 10 0 IJAERN C[C@@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035909388 525611450 /nfs/dbraw/zinc/61/14/50/525611450.db2.gz UGNGICZVZMYBLZ-INIZCTEOSA-N 0 0 436.458 4.569 10 0 IJAERN COc1cccc(Oc2nc(N3CCCCC3)nc3c2CN(C(=O)CC(C)(C)C)CC3)c1 ZINC000034757553 555902344 /nfs/dbraw/zinc/90/23/44/555902344.db2.gz CPUWXNWEVFMYDW-UHFFFAOYSA-N 0 0 438.572 4.589 10 0 IJAERN COC(=O)c1cc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc(C(=O)OC)c1 ZINC000019647465 556840905 /nfs/dbraw/zinc/84/09/05/556840905.db2.gz FYGINXKNOKUBKZ-UHFFFAOYSA-N 0 0 448.544 4.659 10 0 IJAERN COc1ccc([C@@H]2OC(=O)c3ccccc3N2C(=O)c2ccccc2Br)cc1 ZINC000020248303 557003345 /nfs/dbraw/zinc/00/33/45/557003345.db2.gz DLWHRFFLEAJVQQ-NRFANRHFSA-N 0 0 438.277 4.974 10 0 IJAERN CC1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(COC(=O)Cc1ccccc1)C3 ZINC000096023618 557162983 /nfs/dbraw/zinc/16/29/83/557162983.db2.gz RQZFFMTZMGJLHA-ZXUQJNMHSA-N 0 0 440.624 4.907 10 0 biogenic IJAERN COc1ccc(Nc2nc(/C=C(\C)NCCc3ccc(OC)c(OC)c3)ns2)cc1 ZINC000103587332 557316710 /nfs/dbraw/zinc/31/67/10/557316710.db2.gz LKHZZHWULIARCP-FYWRMAATSA-N 0 0 426.542 4.501 10 0 IJAERN COc1ccc(C(=O)NCc2ccc(-c3nc(-c4cc(OC)ccc4OC)c[nH]3)cc2)cc1 ZINC000023453435 557361476 /nfs/dbraw/zinc/36/14/76/557361476.db2.gz WQTIULNZLIAKIL-UHFFFAOYSA-N 0 0 443.503 4.700 10 0 IJAERN O=C(Nc1nc2cc(NS(=O)(=O)Cc3ccccc3)ccc2s1)C1CCCCC1 ZINC000015870234 568851720 /nfs/dbraw/zinc/85/17/20/568851720.db2.gz HEFYBFVJTMOMEC-UHFFFAOYSA-N 0 0 429.567 4.757 10 0 IJAERN O=C(c1coc(CN(Cc2ccc(F)cc2)Cc2ccccc2Cl)n1)N1CCCC1 ZINC000036064266 568944791 /nfs/dbraw/zinc/94/47/91/568944791.db2.gz AUOSQIUZDRCFKS-UHFFFAOYSA-N 0 0 427.907 4.906 10 0 IJAERN COc1cccc(C(=O)Nn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1 ZINC000027527550 569263354 /nfs/dbraw/zinc/26/33/54/569263354.db2.gz CZTWKZVISWMVCM-UHFFFAOYSA-N 0 0 427.504 4.754 10 0 IJAERN COc1ccc(-c2nn(C)c3sc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc23)cc1OC ZINC000020233567 569357207 /nfs/dbraw/zinc/35/72/07/569357207.db2.gz MOAGVXYMUIWMLS-GRDNDAEWSA-N 0 0 427.570 4.874 10 0 IJAERN CCS(=O)(=O)c1ccc2c(c1)N=Cc1c(C)nn(-c3cccc(C(F)(F)F)c3)c1O2 ZINC000003236330 569442469 /nfs/dbraw/zinc/44/24/69/569442469.db2.gz WTKSKAYGWVQTSD-UHFFFAOYSA-N 0 0 435.427 4.849 10 0 IJAERN CCOC(=O)N1CCN(C(=O)C[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)CC1 ZINC000035908431 520945703 /nfs/dbraw/zinc/94/57/03/520945703.db2.gz MFZPAKZIUWDZFY-IBGZPJMESA-N 0 0 439.943 4.644 10 0 IJAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1cccc(F)c1 ZINC000035471434 521540984 /nfs/dbraw/zinc/54/09/84/521540984.db2.gz YBADUQMALAUGHY-RUZDIDTESA-N 0 0 448.542 4.811 10 0 IJAERN CCNC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2ccc(Cl)o2)=NO1 ZINC000035944841 521739511 /nfs/dbraw/zinc/73/95/11/521739511.db2.gz BHTDVHVKRWTDMV-CQSZACIVSA-N 0 0 429.826 4.677 10 0 IJAERN CCc1nnc(NC(=O)Nc2ccc3c(c2)N(Cc2ccc(C)cc2)C(=O)CS3)s1 ZINC000020385706 522773775 /nfs/dbraw/zinc/77/37/75/522773775.db2.gz LUHBNKXKMCAJSN-UHFFFAOYSA-N 0 0 439.566 4.692 10 0 IJAERN COc1ccc(C2=NO[C@@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)C3CC3)C2)cc1 ZINC000035944434 523879971 /nfs/dbraw/zinc/87/99/71/523879971.db2.gz CJLWHIQPDVGITO-HXUWFJFHSA-N 0 0 432.442 4.646 10 0 IJAERN C[C@@H](NC(=O)CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1)c1ccccc1 ZINC000035989581 525099602 /nfs/dbraw/zinc/09/96/02/525099602.db2.gz OIHGJRJBWOMDOV-HXUWFJFHSA-N 0 0 439.515 4.861 10 0 IJAERN C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)Nc1ccccc1 ZINC000015318938 525234229 /nfs/dbraw/zinc/23/42/29/525234229.db2.gz LPPRANJUKTWKSV-AMDXRBSFSA-N 0 0 431.875 4.871 10 0 IJAERN C[C@H](Nc1nc(CN(CCO)Cc2ccccc2)nc2ccccc21)c1ccc(F)cc1 ZINC000012281063 525679180 /nfs/dbraw/zinc/67/91/80/525679180.db2.gz NIVSWILXFPOMIA-IBGZPJMESA-N 0 0 430.527 4.937 10 0 IJAERN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)Cc1cccs1)C1CC1 ZINC000035774593 525845986 /nfs/dbraw/zinc/84/59/86/525845986.db2.gz XAVCOQPXLWPLMP-UHFFFAOYSA-N 0 0 438.618 4.881 10 0 IJAERN COc1cccc(CCC(=O)NCc2nc3ccc(Cl)cc3c(NC3CCCC3)n2)c1 ZINC000012191104 525880693 /nfs/dbraw/zinc/88/06/93/525880693.db2.gz GBEICWCDHUWRLL-UHFFFAOYSA-N 0 0 438.959 4.895 10 0 IJAERN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@@H](C(=O)Nc3ccccc3C)C1)nnc2C ZINC000020564823 525938110 /nfs/dbraw/zinc/93/81/10/525938110.db2.gz WZMXNHSGDOWOJZ-HXUWFJFHSA-N 0 0 440.551 4.596 10 0 IJAERN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1 ZINC000035818162 526596583 /nfs/dbraw/zinc/59/65/83/526596583.db2.gz DRUBLIRYCSXHGO-UHFFFAOYSA-N 0 0 438.531 4.598 10 0 IJAERN O=C(NCc1ccccc1F)[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)c2ccccc2)C1 ZINC000037545790 526751261 /nfs/dbraw/zinc/75/12/61/526751261.db2.gz IBUVJPQYHFGQIU-QPPBQGQZSA-N 0 0 434.486 4.875 10 0 IJAERN Cc1nc(NC(=O)c2cccc(-n3cnnn3)c2)sc1Cc1ccc(Cl)c(Cl)c1 ZINC000036639865 526993513 /nfs/dbraw/zinc/99/35/13/526993513.db2.gz XLVVABOIWNPMEH-UHFFFAOYSA-N 0 0 445.335 4.577 10 0 IJAERN O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1 ZINC000033523260 527617008 /nfs/dbraw/zinc/61/70/08/527617008.db2.gz YQAZGMBPOYDMAR-ZZXKWVIFSA-N 0 0 441.331 4.741 10 0 IJAERN CC(C)CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1 ZINC000033274492 556558582 /nfs/dbraw/zinc/55/85/82/556558582.db2.gz MYLGUAAFSMQSBG-UHFFFAOYSA-N 0 0 440.609 4.560 10 0 IJAERN COc1c(-c2coc3cc4c(cc3c2=O)C[C@@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 ZINC000003197514 562932724 /nfs/dbraw/zinc/93/27/24/562932724.db2.gz KJTDZAHLWHEULN-JOCHJYFZSA-N 0 0 434.488 4.727 10 0 in-vitro IJAERN C[C@@H](Cc1ccccc1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ccccc1O ZINC000043013028 563116564 /nfs/dbraw/zinc/11/65/64/563116564.db2.gz KLURSWGCQQKDCT-AWEZNQCLSA-N 0 0 425.410 4.987 10 0 IJAERN COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2/C(C)=C\c2ccccc2)cc1 ZINC000208305943 569189469 /nfs/dbraw/zinc/18/94/69/569189469.db2.gz JAPQYSPXNZKVML-JZEUCFOZSA-N 0 0 430.479 4.686 10 0 IJAERN CCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2Cc2cccc(F)c2)CC1 ZINC000037526735 569199200 /nfs/dbraw/zinc/19/92/00/569199200.db2.gz AZKMXMFNEACUAV-UHFFFAOYSA-N 0 0 428.529 4.614 10 0 IJAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000048544584 569258117 /nfs/dbraw/zinc/25/81/17/569258117.db2.gz NWSDGTDDTKKTQZ-IBGZPJMESA-N 0 0 433.932 4.524 10 0 IJAERN COc1ccc(Nc2oc(C=C3C(=O)OC4(CCCC4)OC3=O)cc2Br)cc1 ZINC000048546693 569258160 /nfs/dbraw/zinc/25/81/60/569258160.db2.gz GHKWKFXCXUXSDA-UHFFFAOYSA-N 0 0 448.269 4.548 10 0 IJAERN O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1 ZINC000009391190 569528900 /nfs/dbraw/zinc/52/89/00/569528900.db2.gz IEOCESUVXNJBFA-HSZRJFAPSA-N 0 0 441.597 4.906 10 0 IJAERN COc1ccccc1C(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NC2CCCC2)C[C@H]1C(C)C ZINC000030880237 291392242 /nfs/dbraw/zinc/39/22/42/291392242.db2.gz RNBAUQXCTILPKY-JTAQYXEDSA-N 0 0 426.601 4.729 10 0 IJAERN O=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2ncnc3c2sc2cccc(F)c23)C1 ZINC000008912851 132297816 /nfs/dbraw/zinc/29/78/16/132297816.db2.gz PIOMBDFNUSSJQM-HNNXBMFYSA-N 0 0 438.503 4.656 10 0 IJAERN C/C=C\Cn1c(C(=O)N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2)cc2ccsc21 ZINC000035844148 518566574 /nfs/dbraw/zinc/56/65/74/518566574.db2.gz XNUJTBFEOMZNKU-LLHWWHOWSA-N 0 0 435.593 4.585 10 0 IJAERN CCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042230 520665645 /nfs/dbraw/zinc/66/56/45/520665645.db2.gz YPPFNIYPMLOCMN-LEWJYISDSA-N 0 0 432.486 4.786 10 0 IJAERN CCOC(=O)c1cn(Cc2ccc(F)cc2Cl)c2ccc(Br)cc2c1=O ZINC000057344200 521567497 /nfs/dbraw/zinc/56/74/97/521567497.db2.gz PEUAKGWWFHAQSX-UHFFFAOYSA-N 0 0 438.680 4.782 10 0 IJAERN CCOC(=O)c1sc(NC(=O)/C=C\c2c(F)cccc2Cl)c(C(=O)OCC)c1C ZINC000033313394 521611683 /nfs/dbraw/zinc/61/16/83/521611683.db2.gz YHGZQULKHWWNES-KTKRTIGZSA-N 0 0 439.892 4.854 10 0 IJAERN COc1cc(-c2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc(OC)c1OC ZINC000023442467 521906796 /nfs/dbraw/zinc/90/67/96/521906796.db2.gz QREAXRAOFKRLGZ-UHFFFAOYSA-N 0 0 436.895 4.791 10 0 IJAERN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Cc2cccs2)o1 ZINC000035765798 524418810 /nfs/dbraw/zinc/41/88/10/524418810.db2.gz NCHQBQKVAQVXQN-UHFFFAOYSA-N 0 0 438.593 4.906 10 0 IJAERN COc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(C)o2)Cc2ccccc2)C2CC2)cc1 ZINC000035767793 524538592 /nfs/dbraw/zinc/53/85/92/524538592.db2.gz XWSJVSSUAFELQO-UHFFFAOYSA-N 0 0 447.535 4.822 10 0 IJAERN Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3C)CC2=O)cc1C ZINC000035166869 524986344 /nfs/dbraw/zinc/98/63/44/524986344.db2.gz GGBHHSOPTJBOEU-HXUWFJFHSA-N 0 0 441.531 4.856 10 0 IJAERN C[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035909387 525061759 /nfs/dbraw/zinc/06/17/59/525061759.db2.gz UGNGICZVZMYBLZ-MRXNPFEDSA-N 0 0 436.458 4.569 10 0 IJAERN Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 ZINC000017043560 525486844 /nfs/dbraw/zinc/48/68/44/525486844.db2.gz SWXQIMUKOZJHIP-UHFFFAOYSA-N 0 0 447.390 4.899 10 0 IJAERN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)Nc3ccccc3C)C1)nnc2C ZINC000020564825 525938413 /nfs/dbraw/zinc/93/84/13/525938413.db2.gz WZMXNHSGDOWOJZ-FQEVSTJZSA-N 0 0 440.551 4.596 10 0 IJAERN Cc1ccc2c(c1)CN(C(=O)c1ccc(N3CCOCC3)cc1)C[C@@H](c1ccsc1)O2 ZINC000012210242 526161087 /nfs/dbraw/zinc/16/10/87/526161087.db2.gz GZKKHHHZDANCPA-DEOSSOPVSA-N 0 0 434.561 4.669 10 0 IJAERN O=C(NCc1cccc(F)c1)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2cccc(F)c2)C1 ZINC000034709684 526718301 /nfs/dbraw/zinc/71/83/01/526718301.db2.gz VCAIRNMPNLLAAZ-FGZHOGPDSA-N 0 0 434.486 4.527 10 0 IJAERN Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)c1cc(F)cc(F)c1 ZINC000012099535 526735410 /nfs/dbraw/zinc/73/54/10/526735410.db2.gz SOQCNZTWPNCJQN-UHFFFAOYSA-N 0 0 427.451 4.843 10 0 IJAERN Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@H](C)c1ccccc1 ZINC000012099069 526742661 /nfs/dbraw/zinc/74/26/61/526742661.db2.gz POJHFCJPYNYYBJ-QGZVFWFLSA-N 0 0 440.503 4.717 10 0 IJAERN O=C(c1cccc(OC[C@H]2CCCN(C(=O)c3ccc(F)cc3Cl)C2)c1)N1CCCC1 ZINC000033311502 526774190 /nfs/dbraw/zinc/77/41/90/526774190.db2.gz CICGOUMUROKFSU-KRWDZBQOSA-N 0 0 444.934 4.646 10 0 IJAERN O=C(Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)C(=O)CO2)c1ccc(F)cc1F ZINC000035886186 527279387 /nfs/dbraw/zinc/27/93/87/527279387.db2.gz VSFZZKFPCHIXPR-UHFFFAOYSA-N 0 0 442.849 4.792 10 0 IJAERN Cc1nn(-c2ccc(C)cc2)c2nc(C)cc(C(=O)NCCN3CCCc4ccccc43)c12 ZINC000020284146 527522471 /nfs/dbraw/zinc/52/24/71/527522471.db2.gz OAIFUFWOUODVJN-UHFFFAOYSA-N 0 0 439.563 4.528 10 0 IJAERN O=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000033580374 527616182 /nfs/dbraw/zinc/61/61/82/527616182.db2.gz OXJVSWVVWSBQIE-FPYGCLRLSA-N 0 0 441.305 4.952 10 0 IJAERN O=C(/C=C\c1ccc(Cl)cc1)N1CCCN(C(=O)/C=C\c2ccc(Cl)cc2)CC1 ZINC000035363766 527654940 /nfs/dbraw/zinc/65/49/40/527654940.db2.gz UUUNLRDBPNBVKQ-QXFGSWAMSA-N 0 0 429.347 4.781 10 0 IJAERN CCc1ccc(NC(=O)[C@@H](CC)Sc2nc3ncccc3c(=O)n2-c2ccccc2)cc1 ZINC000009830380 556310711 /nfs/dbraw/zinc/31/07/11/556310711.db2.gz JJUNYAAQFIDNOX-OAQYLSRUSA-N 0 0 444.560 4.853 10 0 IJAERN CSc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)n1-c1ccccc1C ZINC000011791281 556356116 /nfs/dbraw/zinc/35/61/16/556356116.db2.gz NFQZMBASTWIYMR-UHFFFAOYSA-N 0 0 426.973 4.689 10 0 IJAERN O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCCN(C(=O)c2ccccc2-n2cccn2)C1 ZINC000039455429 556629237 /nfs/dbraw/zinc/62/92/37/556629237.db2.gz QZAJDCSSCLHUIS-HXUWFJFHSA-N 0 0 440.503 4.623 10 0 IJAERN COc1ccc(-c2nc(CN(C)Cc3nc(-c4ccncc4)no3)c(C)o2)c2ccccc12 ZINC000020166635 556994049 /nfs/dbraw/zinc/99/40/49/556994049.db2.gz NDSGMATWMRVESO-UHFFFAOYSA-N 0 0 441.491 4.889 10 0 IJAERN CCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2cccnc2)cc1OCC ZINC000020177371 556995423 /nfs/dbraw/zinc/99/54/23/556995423.db2.gz AZSDGKJTVOZCQT-UHFFFAOYSA-N 0 0 449.620 4.998 10 0 IJAERN CC[C@@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F ZINC000085874651 568837950 /nfs/dbraw/zinc/83/79/50/568837950.db2.gz FABGEGAGWQSJKM-KMUNFCNLSA-N 0 0 445.283 4.834 10 0 IJAERN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@H]3CC(C)(C)CC(=O)[C@H]32)c(Cl)c1O ZINC000048534587 569258052 /nfs/dbraw/zinc/25/80/52/569258052.db2.gz LCAMALWZDGVNQK-AGRHKRQWSA-N 0 0 431.960 4.758 10 0 IJAERN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@@H]1c2ccccc2CC[C@H]1n1ccnc1 ZINC000078975672 569321066 /nfs/dbraw/zinc/32/10/66/569321066.db2.gz VITAGKIYMGGHKK-DNQXCXABSA-N 0 0 440.551 4.745 10 0 IJAERN O=C(Nc1cccc(Cl)c1)n1c(=O)c(-c2nnc3n2CCCCC3)cc2ccccc21 ZINC000003174783 569441242 /nfs/dbraw/zinc/44/12/42/569441242.db2.gz UNUXTXYFTLAHMY-UHFFFAOYSA-N 0 0 433.899 4.720 10 0 IJAERN CCn1c(=O)c2cc(C(=O)N3CCCN(Cc4ccccc4F)C3)sc2c2ccccc21 ZINC000058056743 569446250 /nfs/dbraw/zinc/44/62/50/569446250.db2.gz JDHWYLPYLHQYMP-UHFFFAOYSA-N 0 0 449.551 4.681 10 0 IJAERN COc1ccc(CN2CCCN(c3cccc(NC(=O)Cc4ccccc4)c3)C2=O)cc1 ZINC000034735463 569586732 /nfs/dbraw/zinc/58/67/32/569586732.db2.gz CKRMEGJNFAGHSW-UHFFFAOYSA-N 0 0 429.520 4.709 10 0 IJAERN O=C(c1ccco1)N1CCN(c2nc(-c3ccc(F)cc3)nc3cc(Cl)ccc32)CC1 ZINC000037381413 569586831 /nfs/dbraw/zinc/58/68/31/569586831.db2.gz ZTDXFISIEPOABJ-UHFFFAOYSA-N 0 0 436.874 4.645 10 0 IJAERN CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cc(OC)ccc3OC)n2)cc1 ZINC000020608632 520788093 /nfs/dbraw/zinc/78/80/93/520788093.db2.gz JEXBETGDBKGDFU-UHFFFAOYSA-N 0 0 447.582 4.601 10 0 IJAERN CCCN(C)c1cc(CC)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1 ZINC000036028409 521515021 /nfs/dbraw/zinc/51/50/21/521515021.db2.gz BHUHWQYAFLZGNC-UHFFFAOYSA-N 0 0 435.597 4.503 10 0 IJAERN CC[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1nc(C)n2c(cc3cc(C)ccc32)c1=O ZINC000021166251 523800728 /nfs/dbraw/zinc/80/07/28/523800728.db2.gz JZCSATAXGKELHN-GOSISDBHSA-N 0 0 438.915 4.518 10 0 IJAERN CSCC(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000012279038 525347251 /nfs/dbraw/zinc/34/72/51/525347251.db2.gz GSXPJWVLLTTZMU-SANMLTNESA-N 0 0 433.573 4.636 10 0 IJAERN COc1cccc(-c2cc(C(=O)N3CCC(C)CC3)nc3cc(-c4ccccc4)nn32)c1 ZINC000034832820 525700939 /nfs/dbraw/zinc/70/09/39/525700939.db2.gz JBXSQKZYSLYESY-UHFFFAOYSA-N 0 0 426.520 4.944 10 0 IJAERN O=C(C[C@H](c1cccs1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1 ZINC000021530509 527151899 /nfs/dbraw/zinc/15/18/99/527151899.db2.gz XAFQVCXGNJDPDY-MRXNPFEDSA-N 0 0 442.338 4.632 10 0 IJAERN Cc1nn(-c2ccccc2)c2c1[C@H](c1c(Cl)cccc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000021658638 527554111 /nfs/dbraw/zinc/55/41/11/527554111.db2.gz DHPQYNAWBZGCDX-MRXNPFEDSA-N 0 0 440.290 4.514 10 0 IJAERN CCCCNC(=O)[C@@H]1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(Cl)cc2)C1 ZINC000065080753 556357126 /nfs/dbraw/zinc/35/71/26/556357126.db2.gz BCISULRIKMFBEG-OAHLLOKOSA-N 0 0 431.993 4.577 10 0 IJAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)[C@@H](O)CO ZINC000407986777 556804656 /nfs/dbraw/zinc/80/46/56/556804656.db2.gz KFXGXXGUZFFPJV-FZWPJLSGSA-N 0 0 448.581 4.806 10 0 IJAERN COc1ccc(-c2nc(CN3CCN(c4cc(Cl)ccc4C)CC3)c(C)o2)c(OC)c1 ZINC000064044190 556822472 /nfs/dbraw/zinc/82/24/72/556822472.db2.gz LAIDOSIZVAPHNI-UHFFFAOYSA-N 0 0 441.959 4.951 10 0 IJAERN O=C(c1cccc(OC[C@@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)c1)N1CCCCC1 ZINC000033311138 557094920 /nfs/dbraw/zinc/09/49/20/557094920.db2.gz LWUCGIRBMRFIOY-GOSISDBHSA-N 0 0 442.506 4.522 10 0 IJAERN CC(C)[C@@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)N1C[C@@H](C)O[C@@H](C)C1 ZINC000225418979 557720824 /nfs/dbraw/zinc/72/08/24/557720824.db2.gz FHFGGLNBNXQHRZ-QKLQHJQFSA-N 0 0 444.576 4.568 10 0 IJAERN COc1cccc(NC(=O)C2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1 ZINC000008599737 562954837 /nfs/dbraw/zinc/95/48/37/562954837.db2.gz PNKDSKBUNZTXMQ-UHFFFAOYSA-N 0 0 430.430 4.512 10 0 IJAERN CCCC[C@@H](CC)C(=O)OCCOCCOCCOCCOC(=O)[C@@H](CC)CCCC ZINC000025723337 563027504 /nfs/dbraw/zinc/02/75/04/563027504.db2.gz GYHPTPQZVBYHLC-SZPZYZBQSA-N 0 0 446.625 4.555 10 0 IJAERN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)NCc1ccccc1)C1CC1 ZINC000035775526 568921219 /nfs/dbraw/zinc/92/12/19/568921219.db2.gz MQJHPQMWRHQCJZ-UHFFFAOYSA-N 0 0 447.604 4.960 10 0 IJAERN O=C(Nc1ccccc1F)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 ZINC000064957104 568999465 /nfs/dbraw/zinc/99/94/65/568999465.db2.gz FKJYYEOTXQFMJY-UHFFFAOYSA-N 0 0 430.483 4.984 10 0 IJAERN O=C(Nc1ncc(Br)cc1Br)c1ccccc1Br ZINC000032106571 569257551 /nfs/dbraw/zinc/25/75/51/569257551.db2.gz POTKJNFARFRHGZ-UHFFFAOYSA-N 0 0 434.913 4.621 10 0 IJAERN COc1cc2c(C(=O)Nc3ccc(Oc4ccccc4)cc3)cn(C)c(=O)c2cc1OC ZINC000020116031 569335119 /nfs/dbraw/zinc/33/51/19/569335119.db2.gz KVAIFRMQXRUQPX-UHFFFAOYSA-N 0 0 430.460 4.600 10 0 IJAERN CC(C)C(=O)N1CCc2ccc(OCC(=O)NCc3ccccc3)cc2[C@@H]1c1ccccc1 ZINC000037282308 569586812 /nfs/dbraw/zinc/58/68/12/569586812.db2.gz SCCLYMRILNWFII-MHZLTWQESA-N 0 0 442.559 4.512 10 0 IJAERN