smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OC ZINC000001085336 194021205 /nfs/dbraw/zinc/02/12/05/194021205.db2.gz VTVZUVQMRDUGPF-AFHVAHMMSA-N 0 0 478.526 2.536 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1 ZINC000004077242 194375245 /nfs/dbraw/zinc/37/52/45/194375245.db2.gz QTZCWHXTHJQDTO-GKRKFESRSA-N 0 0 479.577 2.642 10 0 JFAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)C[C@@H]1C ZINC000004142398 194381209 /nfs/dbraw/zinc/38/12/09/194381209.db2.gz NZKDPRKWLAHCIN-NSHDSACASA-N 0 0 467.341 2.954 10 0 JFAERN COc1ccc(S(=O)(=O)c2cn(CC(=O)NC3CCCC3)c3nc(C)ccc3c2=O)cc1 ZINC000009689307 194893622 /nfs/dbraw/zinc/89/36/22/194893622.db2.gz GMYGHJGHBAQREU-UHFFFAOYSA-N 0 0 455.536 2.605 10 0 JFAERN CCOC(=O)C1=C(c2ccccc2)N(CC(=O)OC)C(=O)[C@]12c1ccccc1-c1oc(N)nc12 ZINC000020609227 195182199 /nfs/dbraw/zinc/18/21/99/195182199.db2.gz SXAUNNCCFUDIHY-RUZDIDTESA-N 0 0 459.458 2.513 10 0 JFAERN COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)c1 ZINC000020687599 195205427 /nfs/dbraw/zinc/20/54/27/195205427.db2.gz YLRTZFHKDVKLNN-UHFFFAOYSA-N 0 0 469.648 2.891 10 0 JFAERN CCCn1c2nn(CC(=O)NCc3ccccc3Cl)c(=O)n2c2cc(Cl)ccc2c1=O ZINC000064580814 195445416 /nfs/dbraw/zinc/44/54/16/195445416.db2.gz WNVXXAGLVRWVFU-UHFFFAOYSA-N 0 0 460.321 2.844 10 0 JFAERN COc1cccc(C(=O)N2[C@H](C(=O)NCC(C)C)COC23CCN(C(=O)CC(C)C)CC3)c1 ZINC000096275095 130009295 /nfs/dbraw/zinc/00/92/95/130009295.db2.gz PETKLCQZBSYABG-NRFANRHFSA-N 0 0 459.587 2.673 10 0 JFAERN O=c1nc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]cc-2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000102911915 130386841 /nfs/dbraw/zinc/38/68/41/130386841.db2.gz NMBHVKYSLSUNPO-UHFFFAOYSA-N 0 0 457.368 2.829 10 0 JFAERN CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C\c3cccnc3)sc2=N1 ZINC000033420402 519894045 /nfs/dbraw/zinc/89/40/45/519894045.db2.gz QYIZPCSLPHDUSP-RQLGBQGVSA-N 0 0 493.585 2.991 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccccc1OC ZINC000006488016 520480539 /nfs/dbraw/zinc/48/05/39/520480539.db2.gz APGXLGKIGRLAOG-YOKWNPFVSA-N 0 0 492.553 2.844 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1cccs1 ZINC000033417518 520481498 /nfs/dbraw/zinc/48/14/98/520481498.db2.gz JXWUEZZHLNFJRP-ACEGTKJHSA-N 0 0 468.556 2.897 10 0 JFAERN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(CCNS(C)(=O)=O)s1 ZINC000016261076 520750177 /nfs/dbraw/zinc/75/01/77/520750177.db2.gz ABLMREFJGTZRHD-UHFFFAOYSA-N 0 0 497.639 2.726 10 0 JFAERN CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1csc(C)n1)C2 ZINC000012218287 520821461 /nfs/dbraw/zinc/82/14/61/520821461.db2.gz JZEQWYUIAGRYHI-UHFFFAOYSA-N 0 0 457.599 2.529 10 0 JFAERN CCc1cccc(NC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)c1 ZINC000021876670 521765465 /nfs/dbraw/zinc/76/54/65/521765465.db2.gz HNSNRAQGJWTXCC-RUZDIDTESA-N 0 0 463.513 2.998 10 0 JFAERN CC[C@@H](C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N(C)C)CN2c1ccccc1)c1ccccc1 ZINC000016612711 521813885 /nfs/dbraw/zinc/81/38/85/521813885.db2.gz WCYBZGLKVMQIMI-HSZRJFAPSA-N 0 0 462.594 2.936 10 0 JFAERN CN(C)S(=O)(=O)c1cc(NCc2cc3ccccc3o2)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 ZINC000014745275 521971852 /nfs/dbraw/zinc/97/18/52/521971852.db2.gz BQHIBNSICACRHB-QGZVFWFLSA-N 0 0 484.578 2.633 10 0 JFAERN COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC(C)C)C(C)=O)CC3)nn2)cc1OC ZINC000036072905 523135316 /nfs/dbraw/zinc/13/53/16/523135316.db2.gz NYCPXZXIJBKZSE-UHFFFAOYSA-N 0 0 469.586 2.704 10 0 JFAERN COc1ccc(C(=O)N[C@@H](C(=O)NC2CC2)C2CCN(C(=O)c3cccc(OC)c3)CC2)cc1 ZINC000036210405 523717048 /nfs/dbraw/zinc/71/70/48/523717048.db2.gz LVZBIDFIGUXIFJ-HSZRJFAPSA-N 0 0 465.550 2.633 10 0 JFAERN COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cccs3)CC2)C1=O ZINC000014994516 523803050 /nfs/dbraw/zinc/80/30/50/523803050.db2.gz UYNWKEFYERDLPC-DEOSSOPVSA-N 0 0 473.570 2.848 10 0 JFAERN CC[C@H](C)NC(=O)c1cnc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033278278 524001869 /nfs/dbraw/zinc/00/18/69/524001869.db2.gz VZDVXMQGTHHHMD-SFHVURJKSA-N 0 0 459.616 2.746 10 0 JFAERN Cc1ccc(Cn2c3nn(CC(=O)Nc4ccc(F)cc4)c(=O)n3c3ccccc3c2=O)cc1 ZINC000045921864 524770646 /nfs/dbraw/zinc/77/06/46/524770646.db2.gz NYYMUXWRCOQTII-UHFFFAOYSA-N 0 0 457.465 2.945 10 0 JFAERN Cc1ccc(N2C[C@H](C(=O)Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)c(=O)n4C)CC2=O)cc1 ZINC000021777894 524985209 /nfs/dbraw/zinc/98/52/09/524985209.db2.gz QKTSLMBTSQZFTP-GOSISDBHSA-N 0 0 489.576 2.528 10 0 JFAERN Cc1ccc(C(=O)Cn2nc3n(c2=O)c2cc(C(=O)NC(C)C)ccc2c(=O)n3CC(C)C)cc1 ZINC000035481547 526052574 /nfs/dbraw/zinc/05/25/74/526052574.db2.gz KSJJIARGHJGADE-UHFFFAOYSA-N 0 0 475.549 2.796 10 0 JFAERN Cc1ccc2[nH]cc(CCNC(=O)c3cc4n(n3)C[C@](C)(C(=O)NCc3ccccc3)N(C)C4=O)c2c1 ZINC000021878149 526113869 /nfs/dbraw/zinc/11/38/69/526113869.db2.gz ZKYAXFROYQHKGU-MUUNZHRXSA-N 0 0 498.587 2.806 10 0 JFAERN O=C([C@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 ZINC000012452545 526521766 /nfs/dbraw/zinc/52/17/66/526521766.db2.gz IRUVNQLIZZKPNE-HSZRJFAPSA-N 0 0 490.947 2.913 10 0 JFAERN O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1 ZINC000021710092 526599125 /nfs/dbraw/zinc/59/91/25/526599125.db2.gz AMQKFLBANBHKDT-WIYYLYMNSA-N 0 0 489.569 2.774 10 0 JFAERN O=C(c1cccc(-n2cccn2)c1)N1CCC([C@]2(Cc3ccccc3F)NC(=O)NC2=O)CC1 ZINC000014882961 526746203 /nfs/dbraw/zinc/74/62/03/526746203.db2.gz LRWZWVWUVQGGMT-VWLOTQADSA-N 0 0 461.497 2.685 10 0 JFAERN CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cccc(C)n4)CC3)cc21 ZINC000009118659 554908617 /nfs/dbraw/zinc/90/86/17/554908617.db2.gz DIZFFBDVBLERSB-UHFFFAOYSA-N 0 0 486.594 2.859 10 0 JFAERN CCN(CC)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604647 555431483 /nfs/dbraw/zinc/43/14/83/555431483.db2.gz OKPNVSQYGIOZOT-UHFFFAOYSA-N 0 0 457.390 2.780 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c21 ZINC000020105621 555639455 /nfs/dbraw/zinc/63/94/55/555639455.db2.gz PXMDHKFKWBFUFK-UHFFFAOYSA-N 0 0 478.412 2.865 10 0 JFAERN NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 ZINC000020533712 555805295 /nfs/dbraw/zinc/80/52/95/555805295.db2.gz RJMOZFSUYZVMFM-UHFFFAOYSA-N 0 0 488.616 2.894 10 0 JFAERN C[C@@H]1C[C@@H](C(=O)N2CCC3(C[C@H]3C(=O)NCC3(c4ccccc4)CCCC3)CC2)NC(=S)N1 ZINC000012156087 555928381 /nfs/dbraw/zinc/92/83/81/555928381.db2.gz TUIISZLIJXRPSD-GIVPXCGWSA-N 0 0 468.667 2.868 10 0 JFAERN COc1cc2c(cc1O[C@@H]1OC[C@@H]3[C@@H](c4cc5c(cc4OC)OCO5)OC[C@@]31OC(C)=O)OCO2 ZINC000004098848 560196258 /nfs/dbraw/zinc/19/62/58/560196258.db2.gz ZGBQEJGNORPNKC-PDLWQGAHSA-N 0 0 488.445 2.586 10 0 in-vitro JFAERN COc1cc([C@@H](OCCN2CC[NH+](CCC(=O)[O-])CC2)c2ccccc2)cc(OC)c1OC ZINC000029310877 563099789 /nfs/dbraw/zinc/09/97/89/563099789.db2.gz PHDFGTLYJRUIQT-DEOSSOPVSA-N 0 0 458.555 2.911 10 0 JFAERN C[C@](O)([C@H]1CCC(C)(C)O1)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000034500325 563113712 /nfs/dbraw/zinc/11/37/12/563113712.db2.gz JWXMXJQGIRXWDG-YPVLXUMRSA-N 0 0 462.627 2.900 10 0 in-vitro JFAERN CN(Cc1ccco1)C(=O)CN1c2ccc(S(=O)(=O)N3CCCCC3)cc2C(C)(C)C1=O ZINC000035398791 569689125 /nfs/dbraw/zinc/68/91/25/569689125.db2.gz AUVDRAULDLVYBM-UHFFFAOYSA-N 0 0 459.568 2.737 10 0 JFAERN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000072140071 569699747 /nfs/dbraw/zinc/69/97/47/569699747.db2.gz HSHVGXNQYHTVPR-HSZRJFAPSA-N 0 0 480.561 2.857 10 0 JFAERN CC(=O)O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2N(C(=O)OCc2ccccc2)C[C@@H]1OC(C)=O ZINC000077272968 569705314 /nfs/dbraw/zinc/70/53/14/569705314.db2.gz GQWUJUIVSOFDOW-HUUMMWPTSA-N 0 0 469.490 2.985 10 0 in-vitro JFAERN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000077291912 569705666 /nfs/dbraw/zinc/70/56/66/569705666.db2.gz MRCKOKWQDZYFLT-MDZPAHEVSA-N 0 0 452.588 2.751 10 0 in-vitro JFAERN CCNC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(F)cc1)CN2c1ccccc1 ZINC000035758687 569709652 /nfs/dbraw/zinc/70/96/52/569709652.db2.gz CRJLULUJOXKYNP-UHFFFAOYSA-N 0 0 453.518 2.635 10 0 JFAERN COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1OC ZINC000097964597 569747909 /nfs/dbraw/zinc/74/79/09/569747909.db2.gz BQPRUULXSANZIM-VBZBYZBJSA-N 0 0 482.964 2.998 10 0 JFAERN COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccccc3)c2=O)cc1 ZINC000003841310 194363212 /nfs/dbraw/zinc/36/32/12/194363212.db2.gz FOBUMXBGXNHWQB-PKOBYXMFSA-N 0 0 479.558 2.917 10 0 biogenic JFAERN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000004035113 194371335 /nfs/dbraw/zinc/37/13/35/194371335.db2.gz YQQHTPZSAUDDQX-HNNXBMFYSA-N 0 0 485.400 2.712 10 0 JFAERN Cc1c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2oc1C(=O)NCc1ccccn1 ZINC000004762487 194396194 /nfs/dbraw/zinc/39/61/94/194396194.db2.gz YYSCGAIVSPSGEB-UHFFFAOYSA-N 0 0 471.535 2.594 10 0 JFAERN O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CC(=O)Nc2ccccc21 ZINC000009633726 194834392 /nfs/dbraw/zinc/83/43/92/194834392.db2.gz PIBUZMSHPXQLRS-UHFFFAOYSA-N 0 0 493.541 2.634 10 0 JFAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1 ZINC000020609517 195182764 /nfs/dbraw/zinc/18/27/64/195182764.db2.gz FPHOZXJWLLTKQV-YTBHAWNYSA-N 0 0 498.322 2.996 10 0 JFAERN Cc1c(Cl)cccc1NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000020761890 195218255 /nfs/dbraw/zinc/21/82/55/195218255.db2.gz PPDTZYAZNVGXEA-UHFFFAOYSA-N 0 0 458.323 2.892 10 0 JFAERN O=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000020981192 195258829 /nfs/dbraw/zinc/25/88/29/195258829.db2.gz JQKLTDBHDDXSOE-UHFFFAOYSA-N 0 0 470.595 2.758 10 0 JFAERN COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)c1cnsn1 ZINC000020998088 195264796 /nfs/dbraw/zinc/26/47/96/195264796.db2.gz RSJOOYQKGLTBLY-UHFFFAOYSA-N 0 0 459.597 2.934 10 0 JFAERN COc1ccccc1NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000064580752 195445188 /nfs/dbraw/zinc/44/51/88/195445188.db2.gz HNYRJHJFWFGLJS-UHFFFAOYSA-N 0 0 473.464 2.646 10 0 JFAERN Cc1ccc(CNC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000064580794 195445393 /nfs/dbraw/zinc/44/53/93/195445393.db2.gz BGYODCRZCBXXTM-UHFFFAOYSA-N 0 0 467.529 2.678 10 0 JFAERN NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000096399392 130076822 /nfs/dbraw/zinc/07/68/22/130076822.db2.gz GFIRCNSMQYXTMU-UHFFFAOYSA-N 0 0 485.972 2.996 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000033399146 520487488 /nfs/dbraw/zinc/48/74/88/520487488.db2.gz ITPYWPMKEIYXPS-DMVFFGLYSA-N 0 0 454.529 2.589 10 0 JFAERN CCOC(=O)N1CCC(NC(=O)c2cn(CC(C)C)cc(C(=O)N3CCCCCC3)c2=O)CC1 ZINC000014886117 520929475 /nfs/dbraw/zinc/92/94/75/520929475.db2.gz LLIDNFGWLLKWDZ-UHFFFAOYSA-N 0 0 474.602 2.871 10 0 JFAERN CCCCn1c(N)c(NC(=O)Cc2ccc(NC(C)=O)cc2)c(=O)n(Cc2cccc(F)c2)c1=O ZINC000045817767 521369836 /nfs/dbraw/zinc/36/98/36/521369836.db2.gz RFHNNJPISDNNQT-UHFFFAOYSA-N 0 0 481.528 2.719 10 0 JFAERN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC1=CCCCC1)C(=O)[C@@H]1CCCCN21 ZINC000064966403 521991137 /nfs/dbraw/zinc/99/11/37/521991137.db2.gz YULZTHNENXMEJY-NRFANRHFSA-N 0 0 474.627 2.649 10 0 JFAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(Cc3cccc(C(F)(F)F)c3)nc1n(C)c2=O ZINC000045943708 522219775 /nfs/dbraw/zinc/21/97/75/522219775.db2.gz MFGUQAJABTWMJM-CYBMUJFWSA-N 0 0 473.455 2.943 10 0 JFAERN CCc1nn(CC(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3c(cccc3OC)n21 ZINC000008605024 522702029 /nfs/dbraw/zinc/70/20/29/522702029.db2.gz PNFHXBWJOVDVCX-UHFFFAOYSA-N 0 0 464.522 2.596 10 0 JFAERN COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCc4ccccc4)cc3)c(=O)c2cc1OC ZINC000004792612 522987826 /nfs/dbraw/zinc/98/78/26/522987826.db2.gz NZCBPDKUEORMBI-UHFFFAOYSA-N 0 0 459.502 2.728 10 0 JFAERN CCn1c2ncc(NCc3cccc(OCCO)c3)cc2c(NC(=O)[C@H]2CCOC2)c1C(=O)OC ZINC000014538945 523297810 /nfs/dbraw/zinc/29/78/10/523297810.db2.gz JIJKFJKMQLTWOH-KRWDZBQOSA-N 0 0 482.537 2.801 10 0 JFAERN COCCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3ccccc3C)ccc21 ZINC000033263137 523526678 /nfs/dbraw/zinc/52/66/78/523526678.db2.gz IDARVTOUSSKCFO-QFIPXVFZSA-N 0 0 471.583 2.958 10 0 JFAERN CC[C@H](C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N(C)C)CN2c1ccccc1)c1ccccc1 ZINC000016612712 523759923 /nfs/dbraw/zinc/75/99/23/523759923.db2.gz WCYBZGLKVMQIMI-QHCPKHFHSA-N 0 0 462.594 2.936 10 0 JFAERN CO[C@@]1(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2O[C@H]1c1cccc(OC(C)=O)c1 ZINC000087493000 523818606 /nfs/dbraw/zinc/81/86/06/523818606.db2.gz SRDLJHUDUPXDKK-BJKOFHAPSA-N 0 0 486.429 2.685 10 0 JFAERN COC(=O)[C@H](CCSC)NC(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 ZINC000014879914 523901376 /nfs/dbraw/zinc/90/13/76/523901376.db2.gz FJRUVOAGKUQFHY-IBGZPJMESA-N 0 0 453.524 2.544 10 0 JFAERN COc1ccccc1C(=O)N1CCC([C@@H](NC(=O)c2ccc(F)cc2)C(=O)NC2CC2)CC1 ZINC000036208809 524339658 /nfs/dbraw/zinc/33/96/58/524339658.db2.gz GQUMAWRQBSJBOI-JOCHJYFZSA-N 0 0 453.514 2.764 10 0 JFAERN COc1ccccc1C(=O)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCc2ccccc2)C1 ZINC000014744351 524345449 /nfs/dbraw/zinc/34/54/49/524345449.db2.gz HINHATMWQFEVFI-UHFFFAOYSA-N 0 0 488.588 2.930 10 0 JFAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCC(=O)NCCC(C)C)n12 ZINC000033292185 526217147 /nfs/dbraw/zinc/21/71/47/526217147.db2.gz CPSXTNPCNMCQOK-UHFFFAOYSA-N 0 0 472.615 2.522 10 0 JFAERN Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c1)NC(=O)CCC2=O ZINC000033276527 526310207 /nfs/dbraw/zinc/31/02/07/526310207.db2.gz KCSQAZMFCPNBHE-UHFFFAOYSA-N 0 0 482.518 2.747 10 0 JFAERN Cc1oc(-c2ccccc2NS(=O)(=O)N(C)C)nc1CNC(=O)c1ccc2c(c1)OCCO2 ZINC000014997261 526742616 /nfs/dbraw/zinc/74/26/16/526742616.db2.gz YVGRTORQBZFCDA-UHFFFAOYSA-N 0 0 472.523 2.570 10 0 JFAERN O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1cncs1)CC2 ZINC000014749370 526832418 /nfs/dbraw/zinc/83/24/18/526832418.db2.gz AKECAFPAZGTGPZ-UHFFFAOYSA-N 0 0 464.576 2.973 10 0 JFAERN O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N1CCC([C@H](O)c2cccs2)CC1 ZINC000014882646 526963359 /nfs/dbraw/zinc/96/33/59/526963359.db2.gz LEQCTBOJFRXOAU-VWLOTQADSA-N 0 0 494.621 2.611 10 0 JFAERN O=S(=O)(N[C@H]1Cc2ccccc2[C@@H]1N1CCN(CCc2ccccn2)CC1)c1ccccc1 ZINC000022785548 527244531 /nfs/dbraw/zinc/24/45/31/527244531.db2.gz CSPQAOKASBARQE-UIOOFZCWSA-N 0 0 462.619 2.886 10 0 JFAERN O=C(Cn1c2ccccc2c(=O)n(C[C@@H]2CCCO2)c1=O)Nc1ccc(Br)cc1 ZINC000002467789 527359423 /nfs/dbraw/zinc/35/94/23/527359423.db2.gz KUKGFXIYECBVRU-INIZCTEOSA-N 0 0 458.312 2.743 10 0 JFAERN O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)NCc1ccc(F)cc1 ZINC000044837051 527400758 /nfs/dbraw/zinc/40/07/58/527400758.db2.gz KWJORHAEXLZLSU-UHFFFAOYSA-N 0 0 460.391 2.511 10 0 JFAERN COc1cc(Cl)c(C)cc1NC(=O)Cn1c2ccccc2c(=O)n(CC(=O)NC2CCCC2)c1=O ZINC000020153250 555672146 /nfs/dbraw/zinc/67/21/46/555672146.db2.gz MPSFTEIQDLIXMW-UHFFFAOYSA-N 0 0 498.967 2.831 10 0 JFAERN COC(=O)c1c2c(sc1NC(=O)CCSc1nnc(-c3ccccc3O)n1N)CCC2 ZINC000020220622 555717134 /nfs/dbraw/zinc/71/71/34/555717134.db2.gz SPMLNBAFEWXULM-UHFFFAOYSA-N 0 0 459.553 2.822 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCC1)CN(C(=O)c1n[nH]c3c1CCCC3)CC2 ZINC000011912204 555860167 /nfs/dbraw/zinc/86/01/67/555860167.db2.gz UYNLEWNFSIPTRE-UHFFFAOYSA-N 0 0 492.623 2.510 10 0 JFAERN CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC ZINC000003872347 562929676 /nfs/dbraw/zinc/92/96/76/562929676.db2.gz ZLVMAMIPILWYHQ-INIZCTEOSA-N 0 0 470.544 2.674 10 0 in-man JFAERN CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1 ZINC000006144094 562936968 /nfs/dbraw/zinc/93/69/68/562936968.db2.gz GBAGASUQDCSLBC-HXUWFJFHSA-N 0 0 474.608 2.808 10 0 JFAERN COc1ccc(CNC(=O)CN(C(=O)c2ccc(CN3CCOCC3)o2)C2CCCC2)cc1 ZINC000019555725 563014997 /nfs/dbraw/zinc/01/49/97/563014997.db2.gz GITRTQMWWVYTEA-UHFFFAOYSA-N 0 0 455.555 2.822 10 0 JFAERN CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cccc(Br)c2)cc1 ZINC000022557347 563017241 /nfs/dbraw/zinc/01/72/41/563017241.db2.gz FLRKKGJVBVBUGQ-UHFFFAOYSA-N 0 0 483.340 2.502 10 0 JFAERN COc1cc2nc(N(C)CCCN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)nc(N)c2cc1OC ZINC000026568916 563029920 /nfs/dbraw/zinc/02/99/20/563029920.db2.gz OHZFFAMIBUNLJI-UHFFFAOYSA-N 0 0 499.568 2.854 10 0 JFAERN Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2CN(C(=O)c3ccccc3Cl)CCO2)cc1 ZINC000034686202 569645181 /nfs/dbraw/zinc/64/51/81/569645181.db2.gz WSALDCOXOWUHSY-QFIPXVFZSA-N 0 0 486.012 2.964 10 0 JFAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000067342085 569688472 /nfs/dbraw/zinc/68/84/72/569688472.db2.gz PMTGRIHGNQXNLI-RTWAWAEBSA-N 0 0 459.543 2.590 10 0 JFAERN CCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000069593005 569693395 /nfs/dbraw/zinc/69/33/95/569693395.db2.gz RCZQSSJNWDASJZ-VICKOHNTSA-N 0 0 455.507 2.869 10 0 JFAERN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 ZINC000072122243 569699642 /nfs/dbraw/zinc/69/96/42/569699642.db2.gz YANIYERLCVPCBN-GGAORHGYSA-N 0 0 472.582 2.921 10 0 JFAERN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)C[C@H](c1ccco1)c1ccccc1)CC2 ZINC000072153419 569699709 /nfs/dbraw/zinc/69/97/09/569699709.db2.gz KSRHXCHAUWCMCQ-LEWJYISDSA-N 0 0 484.549 2.762 10 0 JFAERN CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)c1csc(Cc3ccccc3)n1)CC2 ZINC000072125503 569699723 /nfs/dbraw/zinc/69/97/23/569699723.db2.gz XVAXZOMCLIIZCP-KRWDZBQOSA-N 0 0 457.552 2.682 10 0 JFAERN CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1cccc(F)c1 ZINC000035989924 569743895 /nfs/dbraw/zinc/74/38/95/569743895.db2.gz HMFJBGUHSNGNQO-NRFANRHFSA-N 0 0 471.504 2.965 10 0 JFAERN CC(C)c1ccccc1OCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(C)CC1)C(=O)CO2 ZINC000037519462 569792654 /nfs/dbraw/zinc/79/26/54/569792654.db2.gz AZIJRTBZXHFNOI-UHFFFAOYSA-N 0 0 465.550 2.571 10 0 JFAERN COC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCC1)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000004101642 194377595 /nfs/dbraw/zinc/37/75/95/194377595.db2.gz VQMLNNTXQQAJLN-UHFFFAOYSA-N 0 0 481.530 2.675 10 0 JFAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCCCC1 ZINC000009604652 194807450 /nfs/dbraw/zinc/80/74/50/194807450.db2.gz CDVFUGHGTNWWOL-UHFFFAOYSA-N 0 0 469.401 2.925 10 0 JFAERN O=C([C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1)N1CC=C(c2ccccc2)CC1 ZINC000020994270 195263119 /nfs/dbraw/zinc/26/31/19/195263119.db2.gz WAFOPKHBXHDBLU-IBGZPJMESA-N 0 0 467.547 2.838 10 0 JFAERN CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C\c3ccncc3)sc2=N1 ZINC000016637519 519893999 /nfs/dbraw/zinc/89/39/99/519893999.db2.gz DCMGAGYIDOWMQE-YJADQXIJSA-N 0 0 493.585 2.991 10 0 JFAERN CCCn1c2nn(CC(=O)c3ccc(C)cc3C)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481529 521640665 /nfs/dbraw/zinc/64/06/65/521640665.db2.gz WZZUNFQXLWIIIU-UHFFFAOYSA-N 0 0 475.549 2.859 10 0 JFAERN COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cnccn4)C[C@H]2C(=O)N3)c(OC)c1 ZINC000004222219 523136875 /nfs/dbraw/zinc/13/68/75/523136875.db2.gz XQTODFMMCPWNIT-AOMKIAJQSA-N 0 0 487.516 2.516 10 0 JFAERN CCn1c(CN2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc2cc(C(=O)N(C)C)ccc21 ZINC000033275709 523191890 /nfs/dbraw/zinc/19/18/90/523191890.db2.gz ISPBGLBPIZRHLJ-UHFFFAOYSA-N 0 0 492.580 2.879 10 0 JFAERN COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000014878944 523286594 /nfs/dbraw/zinc/28/65/94/523286594.db2.gz UWLBWXUGKQTBSD-RUZDIDTESA-N 0 0 484.984 2.507 10 0 JFAERN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000020284549 523333678 /nfs/dbraw/zinc/33/36/78/523333678.db2.gz JHXSYUDQURKGEF-OAQYLSRUSA-N 0 0 479.558 2.680 10 0 JFAERN CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)ccc21 ZINC000021646407 523496604 /nfs/dbraw/zinc/49/66/04/523496604.db2.gz XXNTXMYQXQRBRR-FQEVSTJZSA-N 0 0 498.605 2.640 10 0 JFAERN COCCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036211843 523910251 /nfs/dbraw/zinc/91/02/51/523910251.db2.gz WJIDTBCPYVVYIS-QFIPXVFZSA-N 0 0 455.530 2.548 10 0 JFAERN Cc1ccc(CNC(=O)[C@@]2(C)Cn3cnc(C(=O)NC4CCCCC4)c3C(=O)N2C2CC2)cc1 ZINC000064953973 524545652 /nfs/dbraw/zinc/54/56/52/524545652.db2.gz HUBMUYBRWFEJGO-AREMUKBSSA-N 0 0 463.582 2.947 10 0 JFAERN COc1ccccc1N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1 ZINC000006576696 524550505 /nfs/dbraw/zinc/55/05/05/524550505.db2.gz OGUUQDHXZFFBJJ-ANNHOSHMSA-N 0 0 493.991 2.979 10 0 JFAERN COc1ccccc1[C@@]1(CC(=O)N2CCN(C(=O)c3ccco3)CC2)CC(=O)N(C2CCCC2)C1=O ZINC000014886695 524766529 /nfs/dbraw/zinc/76/65/29/524766529.db2.gz ZZKZBSDXYJXZAP-HHHXNRCGSA-N 0 0 493.560 2.602 10 0 JFAERN COc1ccccc1[C@]1(CC(=O)N2CCN(C(=O)c3ccco3)CC2)CC(=O)N(C2CCCC2)C1=O ZINC000014886699 524820353 /nfs/dbraw/zinc/82/03/53/524820353.db2.gz ZZKZBSDXYJXZAP-MHZLTWQESA-N 0 0 493.560 2.602 10 0 JFAERN O=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)NCc1ccccn1 ZINC000040450885 526536756 /nfs/dbraw/zinc/53/67/56/526536756.db2.gz JERCBLCBNZOOQP-UHFFFAOYSA-N 0 0 492.395 2.623 10 0 JFAERN O=C(CC[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1)N1CCN(c2ccccn2)CC1 ZINC000012298186 526554917 /nfs/dbraw/zinc/55/49/17/526554917.db2.gz CCQMXDYMJPUNSZ-IBGZPJMESA-N 0 0 451.571 2.930 10 0 JFAERN O=C(NCc1ccc(F)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccnc2)c1=O ZINC000036085090 526675313 /nfs/dbraw/zinc/67/53/13/526675313.db2.gz LLWRBPXQHFLWBI-UHFFFAOYSA-N 0 0 465.872 2.560 10 0 JFAERN O=C(C[C@H]1CSc2ccc(S(=O)(=O)NC3CCCCC3)cc2NC1=O)N1CCCC1 ZINC000033290328 527179448 /nfs/dbraw/zinc/17/94/48/527179448.db2.gz AKTQIAFJBPUTJD-HNNXBMFYSA-N 0 0 451.614 2.971 10 0 JFAERN O=S(=O)(N[C@@H]1Cc2ccccc2[C@H]1N1CCN(CCc2ccccn2)CC1)c1ccccc1 ZINC000022785555 527239111 /nfs/dbraw/zinc/23/91/11/527239111.db2.gz CSPQAOKASBARQE-CLJLJLNGSA-N 0 0 462.619 2.886 10 0 JFAERN COc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cnccn4)[C@H]2C(=O)N3)cc1 ZINC000008296816 554565036 /nfs/dbraw/zinc/56/50/36/554565036.db2.gz OSAKBNRRXKVYOV-KRDYVGMMSA-N 0 0 469.501 2.621 10 0 biogenic JFAERN CN(C(=O)Cn1c2ccc(S(=O)(=O)NCc3ccccc3)cc2oc1=O)C1CCCCC1 ZINC000009830674 555530849 /nfs/dbraw/zinc/53/08/49/555530849.db2.gz KHLSYFNSMWQYKC-UHFFFAOYSA-N 0 0 457.552 2.864 10 0 JFAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCCOC(C)C)c21 ZINC000009841404 555544334 /nfs/dbraw/zinc/54/43/34/555544334.db2.gz XOMWSMHBHYWXGJ-UHFFFAOYSA-N 0 0 489.432 2.843 10 0 JFAERN CC(=O)OC[C@@H]1[C@@H](COC(C)=O)O[C@@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000020071829 555627930 /nfs/dbraw/zinc/62/79/30/555627930.db2.gz JIVHRBUJBOWJCB-MJCUULBUSA-N 0 0 488.942 2.763 10 0 JFAERN CC(=O)OC[C@@H]1O[C@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC(C)=O ZINC000020071831 555627932 /nfs/dbraw/zinc/62/79/32/555627932.db2.gz JIVHRBUJBOWJCB-NXNFSMPISA-N 0 0 488.942 2.763 10 0 JFAERN CCOC(=O)CN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCc2ccccc2)=C1C ZINC000020167620 555677997 /nfs/dbraw/zinc/67/79/97/555677997.db2.gz GZWSBXMJZISMFP-AREMUKBSSA-N 0 0 473.485 2.946 10 0 JFAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Cl)n2-c2oc(N)nc2[C@@H]1c1ccccc1Cl ZINC000020220452 555716907 /nfs/dbraw/zinc/71/69/07/555716907.db2.gz ZXIYOFNPRDVORT-AAGJOFLKSA-N 0 0 484.295 2.606 10 0 JFAERN COCC(=O)Nc1cc2ncn(Cc3ccc(F)cc3)c2c(C(=O)NCCCn2ccnc2)c1 ZINC000012149025 555921060 /nfs/dbraw/zinc/92/10/60/555921060.db2.gz ILGXVQCJQYUVDO-UHFFFAOYSA-N 0 0 464.501 2.825 10 0 JFAERN O=C(C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ncccn2)CC1 ZINC000012149318 555921234 /nfs/dbraw/zinc/92/12/34/555921234.db2.gz HZKWQTCBSNKIMP-RUZDIDTESA-N 0 0 481.984 2.808 10 0 JFAERN COC(=O)[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](C(=O)OC)c1ccccc1)c1ccccc1 ZINC000015777338 555996955 /nfs/dbraw/zinc/99/69/55/555996955.db2.gz HQXDQDPBSIPRSX-FGZHOGPDSA-N 0 0 460.486 2.975 10 0 JFAERN CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3 ZINC000004097819 560194969 /nfs/dbraw/zinc/19/49/69/560194969.db2.gz AEFMTBQZWMUASH-IILZZRPCSA-N 0 0 462.627 2.803 10 0 in-vitro JFAERN O=C(Cc1coc2cc(O)ccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000009963297 562957045 /nfs/dbraw/zinc/95/70/45/562957045.db2.gz SEGITKKEPDVDPQ-UHFFFAOYSA-N 0 0 479.352 2.977 10 0 JFAERN COC(=O)[C@H](C)NC(=O)N1CCC(c2ccn3ncc(C(=O)N4CCC(C)CC4)c3c2)CC1 ZINC000064611993 569623266 /nfs/dbraw/zinc/62/32/66/569623266.db2.gz QSBIXBAWKAGZHV-KRWDZBQOSA-N 0 0 455.559 2.657 10 0 JFAERN COc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)cc1 ZINC000034676829 569641537 /nfs/dbraw/zinc/64/15/37/569641537.db2.gz LNYLOBDGSZJCIO-UHFFFAOYSA-N 0 0 495.605 2.776 10 0 JFAERN CCn1c2ccccc2nc(N2CCC[C@H](C(=O)NCc3cccc(OC)c3OC)C2)c1=O ZINC000064926730 569646880 /nfs/dbraw/zinc/64/68/80/569646880.db2.gz PYQIVNPUZCROTH-SFHVURJKSA-N 0 0 450.539 2.966 10 0 JFAERN CCn1c(=O)c(-c2noc(CCC(=O)Nc3ccccc3Cl)n2)nn(-c2ccc(C)cc2)c1=O ZINC000035402202 569691189 /nfs/dbraw/zinc/69/11/89/569691189.db2.gz DUQNDKUKNUGNMR-UHFFFAOYSA-N 0 0 480.912 2.997 10 0 JFAERN CCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000069593015 569693372 /nfs/dbraw/zinc/69/33/72/569693372.db2.gz RCZQSSJNWDASJZ-JPGXGPOUSA-N 0 0 455.507 2.869 10 0 JFAERN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000072140072 569699712 /nfs/dbraw/zinc/69/97/12/569699712.db2.gz HSHVGXNQYHTVPR-QHCPKHFHSA-N 0 0 480.561 2.857 10 0 JFAERN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)C[C@H](c1ccco1)c1ccccc1)CC2 ZINC000072153420 569699870 /nfs/dbraw/zinc/69/98/70/569699870.db2.gz KSRHXCHAUWCMCQ-SFTDATJTSA-N 0 0 484.549 2.762 10 0 JFAERN CC(=O)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2N(C(=O)OCc2ccccc2)C[C@@H]1OC(C)=O ZINC000077272970 569705356 /nfs/dbraw/zinc/70/53/56/569705356.db2.gz GQWUJUIVSOFDOW-KEJFTWOCSA-N 0 0 469.490 2.985 10 0 in-vitro JFAERN CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccn2)[C@H]1OC(=O)c1ccccn1 ZINC000138554302 569865963 /nfs/dbraw/zinc/86/59/63/569865963.db2.gz BOHXJKWMNZOXCJ-QBBKPINJSA-N 0 0 492.484 2.713 10 0 JFAERN COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000169680448 569870430 /nfs/dbraw/zinc/87/04/30/569870430.db2.gz BWJPINIIFBNMNC-VQTJNVASSA-N 0 0 452.592 2.528 10 0 JFAERN COC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253534452 291485002 /nfs/dbraw/zinc/48/50/02/291485002.db2.gz UPJBUABBBFMLGN-SULALEBKSA-N 0 0 458.551 2.779 10 0 biogenic JFAERN COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253534453 291485022 /nfs/dbraw/zinc/48/50/22/291485022.db2.gz UPJBUABBBFMLGN-XNBSVXEMSA-N 0 0 458.551 2.779 10 0 biogenic JFAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000003296035 194270357 /nfs/dbraw/zinc/27/03/57/194270357.db2.gz KDRNAZQQBHUDGF-UHFFFAOYSA-N 0 0 483.513 2.934 10 0 JFAERN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000004035112 194371315 /nfs/dbraw/zinc/37/13/15/194371315.db2.gz YQQHTPZSAUDDQX-OAHLLOKOSA-N 0 0 485.400 2.712 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1 ZINC000004035799 194371635 /nfs/dbraw/zinc/37/16/35/194371635.db2.gz RZFCFNKCEHOXSQ-HQWINOELSA-N 0 0 481.593 2.888 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1 ZINC000004077240 194375153 /nfs/dbraw/zinc/37/51/53/194375153.db2.gz QTZCWHXTHJQDTO-HOLUEAJQSA-N 0 0 479.577 2.642 10 0 JFAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)C[C@H]1C ZINC000004142396 194381165 /nfs/dbraw/zinc/38/11/65/194381165.db2.gz NZKDPRKWLAHCIN-LLVKDONJSA-N 0 0 467.341 2.954 10 0 JFAERN CCCNC(=O)NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000009283535 194657839 /nfs/dbraw/zinc/65/78/39/194657839.db2.gz ZJENFHGUVODCFV-UHFFFAOYSA-N 0 0 464.551 2.729 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000020609332 195182534 /nfs/dbraw/zinc/18/25/34/195182534.db2.gz SPBZQSQUUSSEPV-WOOAAIBNSA-N 0 0 479.945 2.774 10 0 JFAERN COc1ccc2c(c1)C[C@@H](NS(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)CO2 ZINC000021152895 195283980 /nfs/dbraw/zinc/28/39/80/195283980.db2.gz KJLURUZEJKOCNT-MRXNPFEDSA-N 0 0 481.368 2.649 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000059386199 195398405 /nfs/dbraw/zinc/39/84/05/195398405.db2.gz XEGKJKQLAIBKJX-UBXANZILSA-N 0 0 450.516 2.513 10 0 JFAERN C[N@H+](CCCN1CCOCC1)C1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000096399420 130076867 /nfs/dbraw/zinc/07/68/67/130076867.db2.gz ADGKMFLQUQMSQD-UHFFFAOYSA-N 0 0 481.597 2.655 10 0 JFAERN CC(=O)OC[C@@H]1[C@@H](COC(C)=O)O[C@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000020071833 519756374 /nfs/dbraw/zinc/75/63/74/519756374.db2.gz JIVHRBUJBOWJCB-CRSSMBPESA-N 0 0 488.942 2.763 10 0 JFAERN CCC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C[C@H]1CCCO1 ZINC000036083240 521083610 /nfs/dbraw/zinc/08/36/10/521083610.db2.gz RWVROBHIIJOFFU-OAQYLSRUSA-N 0 0 469.561 2.739 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)CN(C(=O)c1cccc(F)c1F)CC2 ZINC000014996408 521786711 /nfs/dbraw/zinc/78/67/11/521786711.db2.gz HQWNUIVCIJUFSL-UHFFFAOYSA-N 0 0 470.519 2.796 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N(C)Cc1ccccc1)CN(C(=O)CCSC)CC2 ZINC000014955645 521787468 /nfs/dbraw/zinc/78/74/68/521787468.db2.gz DNPCSMIINGRRRB-UHFFFAOYSA-N 0 0 482.649 2.993 10 0 JFAERN COC(=O)c1ccc(CNC(=O)c2ccc(-n3cc(NC(=O)C4CCOCC4)cn3)cc2)cc1 ZINC000012282199 522026076 /nfs/dbraw/zinc/02/60/76/522026076.db2.gz NQIKPVAYSFHAMC-UHFFFAOYSA-N 0 0 462.506 2.954 10 0 JFAERN COc1ccc(Br)cc1CNC(=O)[C@H]1CCCN(c2nc3cccnc3n(C)c2=O)C1 ZINC000033259619 523498482 /nfs/dbraw/zinc/49/84/82/523498482.db2.gz IYHNOHBASZUOHR-AWEZNQCLSA-N 0 0 486.370 2.632 10 0 JFAERN COc1ccc(CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(OC)c1 ZINC000033251895 523966565 /nfs/dbraw/zinc/96/65/65/523966565.db2.gz QAFCNRWWTGDKMM-FQEVSTJZSA-N 0 0 450.532 2.745 10 0 JFAERN COc1ccccc1N1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1 ZINC000012470011 524549273 /nfs/dbraw/zinc/54/92/73/524549273.db2.gz OGUUQDHXZFFBJJ-JPYYHWIRSA-N 0 0 493.991 2.979 10 0 JFAERN C[C@H](NC(=O)CN1c2cc(S(=O)(=O)N3CCCC3)sc2SCC1=O)c1ccccc1 ZINC000013357492 524960031 /nfs/dbraw/zinc/96/00/31/524960031.db2.gz OZVOMPFNKVMVEX-AWEZNQCLSA-N 0 0 465.622 2.849 10 0 JFAERN COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000008598487 526199582 /nfs/dbraw/zinc/19/95/82/526199582.db2.gz MALHNDYLOUCFFX-FQEVSTJZSA-N 0 0 481.530 2.668 10 0 JFAERN Cc1oc(-c2ccccc2NS(=O)(=O)N(C)C)nc1CNC(=O)[C@H]1CC(=O)OC12CCCCC2 ZINC000014977230 526742823 /nfs/dbraw/zinc/74/28/23/526742823.db2.gz KBBKWOIFRSPNEY-QGZVFWFLSA-N 0 0 490.582 2.751 10 0 JFAERN NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000004574687 526953207 /nfs/dbraw/zinc/95/32/07/526953207.db2.gz VGFYVYCBFDMSRV-HSZRJFAPSA-N 0 0 461.518 2.705 10 0 JFAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NC(=O)c1ccco1 ZINC000012469636 527089800 /nfs/dbraw/zinc/08/98/00/527089800.db2.gz RMEHIFVEIBAKOH-UHFFFAOYSA-N 0 0 459.487 2.734 10 0 JFAERN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2C[C@@H](C)C[C@H](C)C2)C1 ZINC000009830829 555531633 /nfs/dbraw/zinc/53/16/33/555531633.db2.gz RGTXSZNSZYMRLB-XLAORIBOSA-N 0 0 463.600 2.766 10 0 JFAERN CCOC(=O)c1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@@H](c1cccs1)SC=2C(=O)OCC ZINC000020167956 555678387 /nfs/dbraw/zinc/67/83/87/555678387.db2.gz GSKSQWKPPDMOOL-IYPOZPNPSA-N 0 0 488.612 2.998 10 0 JFAERN Cc1cccc(NC(=O)Cc2nc(-c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)cs2)c1 ZINC000012982101 556175444 /nfs/dbraw/zinc/17/54/44/556175444.db2.gz DCCVTKCBKLYBID-UHFFFAOYSA-N 0 0 461.547 2.791 10 0 JFAERN O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)NC[C@H]1CCCO1)NCc1ccccc1 ZINC000008670689 562949204 /nfs/dbraw/zinc/94/92/04/562949204.db2.gz KAGVUCBIIIEDGM-HXUWFJFHSA-N 0 0 494.617 2.880 10 0 JFAERN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)ccc1Cl ZINC000009955387 562957055 /nfs/dbraw/zinc/95/70/55/562957055.db2.gz YXQZWYPZXCKLAN-CWRNSKLLSA-N 0 0 467.975 2.649 10 0 JFAERN COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)NCc1cc2cc(F)ccc2[nH]1 ZINC000055568749 569592196 /nfs/dbraw/zinc/59/21/96/569592196.db2.gz VOLXBTLJFDHCJB-UKKYDJSUSA-N 0 0 450.514 2.836 10 0 JFAERN COc1cc(C(=O)N(CC(C)C)C[C@H]2CN(C[C@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000034691314 569645914 /nfs/dbraw/zinc/64/59/14/569645914.db2.gz BWJPINIIFBNMNC-UXHICEINSA-N 0 0 452.592 2.528 10 0 JFAERN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 ZINC000072122244 569699676 /nfs/dbraw/zinc/69/96/76/569699676.db2.gz YANIYERLCVPCBN-GMAHTHKFSA-N 0 0 472.582 2.921 10 0 JFAERN O=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@@H]12 ZINC000035893948 569722829 /nfs/dbraw/zinc/72/28/29/569722829.db2.gz UQRPPLMJXOEMOM-ZCYQVOJMSA-N 0 0 452.574 2.532 10 0 JFAERN Cc1nonc1N1CCN(C(=O)CN2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1 ZINC000039500733 569810152 /nfs/dbraw/zinc/81/01/52/569810152.db2.gz PUCRAFZUONWLNW-QFIPXVFZSA-N 0 0 451.502 2.802 10 0 JFAERN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000001470354 194125070 /nfs/dbraw/zinc/12/50/70/194125070.db2.gz XZGRKXOYNSOUAE-VVOOWDFBSA-N 0 0 492.553 2.651 10 0 JFAERN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1ccccc1Br)NCc1ccco1 ZINC000004004798 194368947 /nfs/dbraw/zinc/36/89/47/194368947.db2.gz XDHBHEOPFKHZHQ-UHFFFAOYSA-N 0 0 460.313 2.873 10 0 JFAERN Cc1noc(C)c1C(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]12 ZINC000004259117 194386412 /nfs/dbraw/zinc/38/64/12/194386412.db2.gz MZEFASABJDZUFW-XOSAIJSUSA-N 0 0 455.389 2.824 10 0 biogenic JFAERN COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(Cc1ccc3nsnc3c1)CC2 ZINC000020994358 195263086 /nfs/dbraw/zinc/26/30/86/195263086.db2.gz WHEMRSOPYVOLDX-UHFFFAOYSA-N 0 0 477.546 2.672 10 0 JFAERN CC(C)(C)CC(=O)N1CCC2(CC1)OC[C@H](C(=O)NCc1ccco1)N2C(=O)c1ccco1 ZINC000096274631 130006251 /nfs/dbraw/zinc/00/62/51/130006251.db2.gz FIPIDSFXUARCJU-GOSISDBHSA-N 0 0 457.527 2.785 10 0 JFAERN CC(C)CCNC(=O)CSc1nnc2n1c1ccc(Cl)cc1c(=O)n2CCC(=O)NC(C)C ZINC000033292189 519656187 /nfs/dbraw/zinc/65/61/87/519656187.db2.gz BVIYVXWTWYYHNV-UHFFFAOYSA-N 0 0 493.033 2.867 10 0 JFAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)c3ccccc3)nc1n(CC(C)C)c2=O ZINC000045943577 519741857 /nfs/dbraw/zinc/74/18/57/519741857.db2.gz QKPSUVGWDLBTKU-UHFFFAOYSA-N 0 0 475.549 2.736 10 0 JFAERN CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000090614226 519865944 /nfs/dbraw/zinc/86/59/44/519865944.db2.gz SOEGVMSNJOCVHT-CZDHMLMNSA-N 0 0 463.531 2.882 10 0 JFAERN CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C\c3cccnc3)sc2=N1 ZINC000033420400 519893741 /nfs/dbraw/zinc/89/37/41/519893741.db2.gz QYIZPCSLPHDUSP-FJWZAKCXSA-N 0 0 493.585 2.991 10 0 JFAERN CCN(CC)c1nc2ccsc2c(=O)n1CC(=O)N1CCN(c2ccccc2OC)CC1 ZINC000033308741 520927915 /nfs/dbraw/zinc/92/79/15/520927915.db2.gz HAAQKRCKYVSFRR-UHFFFAOYSA-N 0 0 455.584 2.662 10 0 JFAERN CCOC(=O)[C@@H]1CCCCN1Cn1nc2n(c1=S)c1ccccc1c(=O)n2CCCOC ZINC000012522768 521101863 /nfs/dbraw/zinc/10/18/63/521101863.db2.gz YEXXUKIPXSMXDM-SFHVURJKSA-N 0 0 459.572 2.592 10 0 JFAERN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000077291903 521275422 /nfs/dbraw/zinc/27/54/22/521275422.db2.gz MRCKOKWQDZYFLT-ITUFQOSJSA-N 0 0 452.588 2.751 10 0 in-vitro JFAERN CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)c1cn3ccccc3n1)CC2 ZINC000014747551 521604576 /nfs/dbraw/zinc/60/45/76/521604576.db2.gz OWSPFUYXMZPICU-UHFFFAOYSA-N 0 0 464.551 2.914 10 0 JFAERN CC[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3n2)CC1 ZINC000033256327 521696720 /nfs/dbraw/zinc/69/67/20/521696720.db2.gz VVVNPUCFVAEQJY-UHFFFAOYSA-N 0 0 470.551 2.884 10 0 JFAERN COC(=O)c1c(N)/c(=C\c2ccc(C)cc2)c2n1C(=O)[C@@H](c1ccc(C)cc1)SC=2C(=O)OC ZINC000020357385 521762238 /nfs/dbraw/zinc/76/22/38/521762238.db2.gz JUSAHUIHQOVHFQ-MKRMIXIUSA-N 0 0 476.554 2.712 10 0 JFAERN COC(=O)c1c(N)/c(=C\c2ccc(C)cc2)c2n1C(=O)[C@H](c1ccc(C)cc1)SC=2C(=O)OC ZINC000020357387 521762646 /nfs/dbraw/zinc/76/26/46/521762646.db2.gz JUSAHUIHQOVHFQ-CAVPUYEOSA-N 0 0 476.554 2.712 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)NCc1ccc(F)cc1)CN(C(=O)C1(C)CC1)CC2 ZINC000014881811 521792570 /nfs/dbraw/zinc/79/25/70/521792570.db2.gz CYCLQTMLTKDCRE-UHFFFAOYSA-N 0 0 466.556 2.837 10 0 JFAERN CN(C)S(=O)(=O)c1cc(NCc2cc3ccccc3o2)cc(C(=O)N2CCC[C@H](C(N)=O)C2)c1 ZINC000014745276 521970969 /nfs/dbraw/zinc/97/09/69/521970969.db2.gz BQHIBNSICACRHB-KRWDZBQOSA-N 0 0 484.578 2.633 10 0 JFAERN COC(=O)c1cccc(C(=O)N2CCC([C@]3(C)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)c1 ZINC000014950555 522194335 /nfs/dbraw/zinc/19/43/35/522194335.db2.gz RSQXRMDSBKYZGY-MHZLTWQESA-N 0 0 493.560 2.887 10 0 JFAERN COC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)CCc1ccc(C)cc1)C2 ZINC000014950717 522254595 /nfs/dbraw/zinc/25/45/95/522254595.db2.gz FVZGOLLMTLRKAM-MRXNPFEDSA-N 0 0 494.635 2.674 10 0 JFAERN COCCCn1nnc2cc(S(=O)(=O)N3CCCC[C@@H]3C(=O)Nc3ccccc3C)ccc21 ZINC000033263136 523528559 /nfs/dbraw/zinc/52/85/59/523528559.db2.gz IDARVTOUSSKCFO-JOCHJYFZSA-N 0 0 471.583 2.958 10 0 JFAERN CO[C@@H](C[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O)OC(C)=O ZINC000044136194 523546990 /nfs/dbraw/zinc/54/69/90/523546990.db2.gz ASKIJUJNDBOVEZ-BHDDXSALSA-N 0 0 458.463 2.926 10 0 in-vitro JFAERN COCCN1C(=O)c2cccc(N3CCN(C(=O)c4cccc(-n5nc(C)cc5C)c4)CC3)c2C1=O ZINC000012247298 523808916 /nfs/dbraw/zinc/80/89/16/523808916.db2.gz CXNNFDRLWFXBRA-UHFFFAOYSA-N 0 0 487.560 2.694 10 0 JFAERN CCc1ccc(-n2c3nnc(SCC(=O)NC(=O)NC(C)C)n3c3ccccc3c2=O)cc1 ZINC000016046605 523866956 /nfs/dbraw/zinc/86/69/56/523866956.db2.gz WEQKDAZIUQAQIT-UHFFFAOYSA-N 0 0 464.551 2.922 10 0 JFAERN C[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)N1CCOCC1 ZINC000019742880 524101560 /nfs/dbraw/zinc/10/15/60/524101560.db2.gz DMLMVJYOVRDRBG-OFVILXPXSA-N 0 0 464.610 2.724 10 0 JFAERN COc1ccccc1CNC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)C(C)C ZINC000020239750 524473179 /nfs/dbraw/zinc/47/31/79/524473179.db2.gz LJEPNUBNBGDWHE-QHCPKHFHSA-N 0 0 473.595 2.614 10 0 JFAERN Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3C)CC1 ZINC000008604872 524730941 /nfs/dbraw/zinc/73/09/41/524730941.db2.gz BIMFZTQEOSOQHQ-UHFFFAOYSA-N 0 0 464.957 2.824 10 0 JFAERN Cc1ccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(F)cc3)c2=O)cc1 ZINC000036085515 524760922 /nfs/dbraw/zinc/76/09/22/524760922.db2.gz QIDLPEUDHIZDDR-UHFFFAOYSA-N 0 0 462.456 2.959 10 0 JFAERN COc1ccccc1[C@@]1(CC(=O)N2CCN(c3ccccc3Cl)CC2)CC(=O)N(C)C1=O ZINC000014883114 524767103 /nfs/dbraw/zinc/76/71/03/524767103.db2.gz HUHUYPKLLILOCT-DEOSSOPVSA-N 0 0 455.942 2.714 10 0 JFAERN Cc1ccn(N2CCc3ccccc32)c(=O)c1-c1cnc2cc(N3CC[C@H](C(N)=O)C3)ncc2c1 ZINC000089209936 525604930 /nfs/dbraw/zinc/60/49/30/525604930.db2.gz CNPCVALAPBLYLJ-IBGZPJMESA-N 0 0 466.545 2.904 10 0 JFAERN COc1cccc(OCCNC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 ZINC000048373856 526233474 /nfs/dbraw/zinc/23/34/74/526233474.db2.gz XFRREWOPDXKBOR-RUZDIDTESA-N 0 0 473.529 2.704 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN(C)Cc3ccccc3)c21 ZINC000002456197 554222284 /nfs/dbraw/zinc/22/22/84/554222284.db2.gz SQWHFQXJXJRAHA-UHFFFAOYSA-N 0 0 466.401 2.768 10 0 JFAERN CCOCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831326 555533086 /nfs/dbraw/zinc/53/30/86/555533086.db2.gz CUCVDVVDCCSXDB-UHFFFAOYSA-N 0 0 451.502 2.707 10 0 JFAERN CC(C)OCCCn1c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)n2c2ccccc2c1=O ZINC000009831611 555534314 /nfs/dbraw/zinc/53/43/14/555534314.db2.gz MPGRQGVROOCWHL-UHFFFAOYSA-N 0 0 491.548 2.837 10 0 JFAERN COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 ZINC000020102979 555635294 /nfs/dbraw/zinc/63/52/94/555635294.db2.gz RBGYFOPMODYOLV-KFVVBQDRSA-N 0 0 476.485 2.804 10 0 JFAERN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000020284553 555753893 /nfs/dbraw/zinc/75/38/93/555753893.db2.gz JHXSYUDQURKGEF-NRFANRHFSA-N 0 0 479.558 2.680 10 0 JFAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCc3ccccc31)C(=O)CS2 ZINC000020355654 555784138 /nfs/dbraw/zinc/78/41/38/555784138.db2.gz PBPOWVRQNOZIBR-UHFFFAOYSA-N 0 0 459.593 2.745 10 0 JFAERN CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 ZINC000020554848 555807537 /nfs/dbraw/zinc/80/75/37/555807537.db2.gz ABFDWGIWAUXREB-UHFFFAOYSA-N 0 0 453.524 2.739 10 0 JFAERN O=C(C[C@H]1NC(=O)c2ccccc21)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 ZINC000014534161 555822522 /nfs/dbraw/zinc/82/25/22/555822522.db2.gz CKXXJJLNXVCTRR-XUZZJYLKSA-N 0 0 476.577 2.845 10 0 JFAERN O=C(C[C@@H]1NC(=O)c2ccccc21)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 ZINC000014534160 555822555 /nfs/dbraw/zinc/82/25/55/555822555.db2.gz CKXXJJLNXVCTRR-URXFXBBRSA-N 0 0 476.577 2.845 10 0 JFAERN COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1cc(C)on1)CC2 ZINC000012099362 555906733 /nfs/dbraw/zinc/90/67/33/555906733.db2.gz RKEPYKUXHJSSMX-UHFFFAOYSA-N 0 0 465.506 2.641 10 0 JFAERN COC(=O)[C@@H](NC(=O)c1ccccc1C(=O)N[C@H](C(=O)OC)c1ccccc1)c1ccccc1 ZINC000015777340 555996944 /nfs/dbraw/zinc/99/69/44/555996944.db2.gz HQXDQDPBSIPRSX-VXKWHMMOSA-N 0 0 460.486 2.975 10 0 JFAERN CCOC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2cc(NC(=O)/C=C/c3ccccc3)ccc21 ZINC000023441578 556060382 /nfs/dbraw/zinc/06/03/82/556060382.db2.gz INZFRYFDIOIBAQ-DHZHZOJOSA-N 0 0 489.528 2.898 10 0 JFAERN CCN(CC)S(=O)(=O)c1c(C)nn(-c2nc(CN3CCOCC3)nc3sc(C)c(C)c32)c1C ZINC000023989318 556112503 /nfs/dbraw/zinc/11/25/03/556112503.db2.gz KIZHTCXZSIKLHH-UHFFFAOYSA-N 0 0 492.671 2.973 10 0 JFAERN O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl ZINC000003318466 562926959 /nfs/dbraw/zinc/92/69/59/562926959.db2.gz HIQREEAKPHGFAS-DYVFJYSZSA-N 0 0 458.319 2.543 10 0 JFAERN COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1 ZINC000009430481 562956099 /nfs/dbraw/zinc/95/60/99/562956099.db2.gz UDSWMAVZAZOILF-UHFFFAOYSA-N 0 0 475.592 2.947 10 0 JFAERN COC(=O)[C@@H](C)NC(=O)N1CCC(c2ccn3ncc(C(=O)N4CCC(C)CC4)c3c2)CC1 ZINC000064611995 569623220 /nfs/dbraw/zinc/62/32/20/569623220.db2.gz QSBIXBAWKAGZHV-QGZVFWFLSA-N 0 0 455.559 2.657 10 0 JFAERN COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000034691313 569645845 /nfs/dbraw/zinc/64/58/45/569645845.db2.gz BWJPINIIFBNMNC-PMACEKPBSA-N 0 0 452.592 2.528 10 0 JFAERN O=C(c1n[nH]c2c1CN(C(=O)c1ccc(F)cc1)CC2)N1CCN(c2ccc(F)cc2)CC1 ZINC000034790047 569660157 /nfs/dbraw/zinc/66/01/57/569660157.db2.gz HADGNSZBYPOYSH-UHFFFAOYSA-N 0 0 451.477 2.849 10 0 JFAERN O=C(NC[C@@H]1CCCO1)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccccc1 ZINC000035986745 569743122 /nfs/dbraw/zinc/74/31/22/569743122.db2.gz JBRADYWWSSFINN-REWPJTCUSA-N 0 0 495.551 2.594 10 0 JFAERN O=C(NC[C@H]1CCCO1)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccccc1 ZINC000035986747 569743148 /nfs/dbraw/zinc/74/31/48/569743148.db2.gz JBRADYWWSSFINN-OFNKIYASSA-N 0 0 495.551 2.594 10 0 JFAERN O=C(NCc1ccc(F)cc1)[C@H]1CCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037577030 569796267 /nfs/dbraw/zinc/79/62/67/569796267.db2.gz SKRFBRMVBCPPMG-HSZRJFAPSA-N 0 0 489.551 2.989 10 0 JFAERN CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000038577984 569805319 /nfs/dbraw/zinc/80/53/19/569805319.db2.gz BOBLHFUVNSFZPJ-OAEHMYPASA-N 0 0 494.531 2.985 10 0 JFAERN CC1(C)C(=O)[C@H]2C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@H]21)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41 ZINC000252504234 291481455 /nfs/dbraw/zinc/48/14/55/291481455.db2.gz VIOKSDWKSSMHBF-OJRZSTJBSA-N 0 0 470.518 2.936 10 0 biogenic JFAERN COc1ccc(S(=O)(=O)N[C@H]2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]23)cc1 ZINC000003839529 291487131 /nfs/dbraw/zinc/48/71/31/291487131.db2.gz VTDNOTLBAAODQV-SFTDATJTSA-N 0 0 483.571 2.937 10 0 JFAERN C[C@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C ZINC000049783720 291489091 /nfs/dbraw/zinc/48/90/91/291489091.db2.gz VHLRSKHOMKTLFY-WKAYIHASSA-N 0 0 470.562 2.978 10 0 JFAERN CC(C)CCn1c2nnc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2c2ccccc2c1=O ZINC000002656154 194163382 /nfs/dbraw/zinc/16/33/82/194163382.db2.gz LFEJZQRQFJKLFN-UHFFFAOYSA-N 0 0 497.577 2.698 10 0 JFAERN CCC(=O)Nc1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1S(=O)(=O)c1ccc(C)cc1 ZINC000003027506 194212028 /nfs/dbraw/zinc/21/20/28/194212028.db2.gz WVBFYTSLTWNTTA-UHFFFAOYSA-N 0 0 457.552 2.514 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c21 ZINC000003654952 194351567 /nfs/dbraw/zinc/35/15/67/194351567.db2.gz HCTQVPXAZTYVNC-UHFFFAOYSA-N 0 0 464.385 2.869 10 0 JFAERN COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000004034543 194370991 /nfs/dbraw/zinc/37/09/91/194370991.db2.gz DOHOYOPPQQQFEH-GHEQTVGYSA-N 0 0 484.549 2.927 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1 ZINC000004035798 194371619 /nfs/dbraw/zinc/37/16/19/194371619.db2.gz RZFCFNKCEHOXSQ-JSMIYZEISA-N 0 0 481.593 2.888 10 0 JFAERN COc1ccc(Br)cc1CNC(=O)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000009287788 194662790 /nfs/dbraw/zinc/66/27/90/194662790.db2.gz OBDJCNMPLKLFTI-CYBMUJFWSA-N 0 0 494.415 2.969 10 0 JFAERN CCC(CC)[C@H](CNC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C)N1CCOCC1 ZINC000012868607 195162370 /nfs/dbraw/zinc/16/23/70/195162370.db2.gz HRXRYEUCCJDTDT-GOTSBHOMSA-N 0 0 463.619 2.711 10 0 JFAERN CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCN(C)CC4)n3)c(=O)oc21 ZINC000020617725 195189537 /nfs/dbraw/zinc/18/95/37/195189537.db2.gz BCRZALRLGCUAHY-UHFFFAOYSA-N 0 0 470.551 2.808 10 0 JFAERN COc1ccc2nc(NC(=O)Cn3cnc(S(=O)(=O)N4CCc5ccccc54)c3)sc2c1 ZINC000020994712 195263418 /nfs/dbraw/zinc/26/34/18/195263418.db2.gz XSVFUSHPFJJVGR-UHFFFAOYSA-N 0 0 469.548 2.892 10 0 JFAERN COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1OC ZINC000059857805 195412847 /nfs/dbraw/zinc/41/28/47/195412847.db2.gz GXSIFMIIPGODRK-VYVDHXHBSA-N 0 0 495.557 2.909 10 0 JFAERN Cc1c(C(N)=O)sc(NC(=O)CN2CCN(C/C=C\c3ccccc3)CC2)c1C(=O)OC(C)C ZINC000096438077 130080032 /nfs/dbraw/zinc/08/00/32/130080032.db2.gz ZWWXKHFUJQRVJG-YFHOEESVSA-N 0 0 484.622 2.990 10 0 JFAERN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCc4ccccc43)ccc21 ZINC000020232661 519633041 /nfs/dbraw/zinc/63/30/41/519633041.db2.gz WPYCEESSBFTLHG-NRFANRHFSA-N 0 0 455.580 2.878 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000033399144 520486180 /nfs/dbraw/zinc/48/61/80/520486180.db2.gz ITPYWPMKEIYXPS-RPXHZFJKSA-N 0 0 454.529 2.589 10 0 JFAERN CCN(CC)C(=O)CO[C@@H]1CN(C(=O)c2cc(C)oc2C)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014740382 520490861 /nfs/dbraw/zinc/49/08/61/520490861.db2.gz LLCJHKJQPFZQPW-QFIPXVFZSA-N 0 0 485.581 2.643 10 0 JFAERN CCOC(=O)C1CCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000014889398 520563576 /nfs/dbraw/zinc/56/35/76/520563576.db2.gz IIWREGJDOXDZBC-RUZDIDTESA-N 0 0 458.530 2.957 10 0 JFAERN CCC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C[C@@H]1CCCO1 ZINC000036083239 521082814 /nfs/dbraw/zinc/08/28/14/521082814.db2.gz RWVROBHIIJOFFU-NRFANRHFSA-N 0 0 469.561 2.739 10 0 JFAERN CCN(Cc1ccccc1)C(=O)c1ncn2c1C(=O)N(C1CC1)[C@](C)(C(=O)NC1CCCC1)C2 ZINC000064954473 521370855 /nfs/dbraw/zinc/37/08/55/521370855.db2.gz GOSNWCQEQXCMCY-SANMLTNESA-N 0 0 463.582 2.981 10 0 JFAERN CCCn1c2nn(CC(=O)c3ccc(OCC)cc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481533 521640274 /nfs/dbraw/zinc/64/02/74/521640274.db2.gz QHFQSKJLXFKNFT-UHFFFAOYSA-N 0 0 491.548 2.641 10 0 JFAERN CCCn1c2nn(CC(=O)c3cccc(Cl)c3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481535 521640308 /nfs/dbraw/zinc/64/03/08/521640308.db2.gz YCQXMINSONMAOQ-UHFFFAOYSA-N 0 0 481.940 2.895 10 0 JFAERN CC[C@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028159 522011410 /nfs/dbraw/zinc/01/14/10/522011410.db2.gz YYNOMYMHQXLWHU-GHTZIAJQSA-N 0 0 474.627 2.599 10 0 JFAERN COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCCC2)c1 ZINC000012245562 522080471 /nfs/dbraw/zinc/08/04/71/522080471.db2.gz HKYKBNSOHQPOMQ-UHFFFAOYSA-N 0 0 451.567 2.973 10 0 JFAERN COC(=O)c1cccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)c1 ZINC000014950551 522194611 /nfs/dbraw/zinc/19/46/11/522194611.db2.gz RSQXRMDSBKYZGY-HHHXNRCGSA-N 0 0 493.560 2.887 10 0 JFAERN CC[C@@H](C)NC(=O)c1cnc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033278277 522223249 /nfs/dbraw/zinc/22/32/49/522223249.db2.gz VZDVXMQGTHHHMD-GOSISDBHSA-N 0 0 459.616 2.746 10 0 JFAERN COCCCNC(=O)[C@@H]1CN(C(=O)c2cccc(OC)c2)C[C@H]1c1ccc(OC)cc1OC ZINC000036060133 523352720 /nfs/dbraw/zinc/35/27/20/523352720.db2.gz ZTXKFRDLZZBLOC-FCHUYYIVSA-N 0 0 456.539 2.721 10 0 JFAERN COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)C(C)C)cc1 ZINC000027670200 523720500 /nfs/dbraw/zinc/72/05/00/523720500.db2.gz YECRFIGYQMMZEJ-DNQXCXABSA-N 0 0 469.582 2.648 10 0 JFAERN COc1ccc(C(=O)N[C@H](C(=O)NC2CC2)C2CCN(C(=O)c3cccc(OC)c3)CC2)cc1 ZINC000036210404 523731310 /nfs/dbraw/zinc/73/13/10/523731310.db2.gz LVZBIDFIGUXIFJ-QHCPKHFHSA-N 0 0 465.550 2.633 10 0 JFAERN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 ZINC000072149740 524028632 /nfs/dbraw/zinc/02/86/32/524028632.db2.gz UEOKMYAZPFFUEQ-SFHVURJKSA-N 0 0 472.494 2.646 10 0 JFAERN Cc1cccc(CN2CCCn3nc(C(=O)N(C)CC(=O)N(C)Cc4ccccc4)cc3C2=O)c1 ZINC000037578348 524397317 /nfs/dbraw/zinc/39/73/17/524397317.db2.gz KAJVQUWIAYMDNM-UHFFFAOYSA-N 0 0 473.577 2.968 10 0 JFAERN Cc1cccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@](C)(C(=O)NCc2ccccc2)C3)c1 ZINC000064953789 524429993 /nfs/dbraw/zinc/42/99/93/524429993.db2.gz WCPGZTHDVYNHFN-MHZLTWQESA-N 0 0 471.561 2.815 10 0 JFAERN C[C@@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000046140956 524580091 /nfs/dbraw/zinc/58/00/91/524580091.db2.gz JHENZIJTLGQARQ-SFHVURJKSA-N 0 0 450.004 2.821 10 0 JFAERN COc1ccc(S(=O)(=O)N2CCC([C@H](NC(=O)c3ccccc3)C(=O)N3CCCCC3)CC2)cc1 ZINC000036214669 525022180 /nfs/dbraw/zinc/02/21/80/525022180.db2.gz ZFIGIGFKHYGNKR-DEOSSOPVSA-N 0 0 499.633 2.907 10 0 JFAERN Cc1ccccc1NC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(C)n2)s1 ZINC000033359310 525265232 /nfs/dbraw/zinc/26/52/32/525265232.db2.gz AMOFUFYOLNJZBB-UHFFFAOYSA-N 0 0 453.572 2.660 10 0 JFAERN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000096023664 535004061 /nfs/dbraw/zinc/00/40/61/535004061.db2.gz ZFIURKZEANVFML-FNTQHQORSA-N 0 0 472.534 2.929 10 0 biogenic JFAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21 ZINC000002459248 554222648 /nfs/dbraw/zinc/22/26/48/554222648.db2.gz JLTOCXAHBCIAMS-UHFFFAOYSA-N 0 0 467.341 2.955 10 0 JFAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1cccnc1 ZINC000009561191 555358843 /nfs/dbraw/zinc/35/88/43/555358843.db2.gz AYFYENCLAOBELZ-UHFFFAOYSA-N 0 0 492.395 2.623 10 0 JFAERN O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc21)N1CCN(c2ccc(F)cc2)CC1 ZINC000009831219 555532849 /nfs/dbraw/zinc/53/28/49/555532849.db2.gz LETXMCRSOKMUIT-OAQYLSRUSA-N 0 0 468.554 2.876 10 0 JFAERN CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2)cc1 ZINC000020585139 555837398 /nfs/dbraw/zinc/83/73/98/555837398.db2.gz BWPCTCMRMLGLCD-KRWDZBQOSA-N 0 0 484.578 2.504 10 0 JFAERN COC(=O)[C@H](NC(=O)c1ccccc1C(=O)N[C@H](C(=O)OC)c1ccccc1)c1ccccc1 ZINC000015777342 555996959 /nfs/dbraw/zinc/99/69/59/555996959.db2.gz HQXDQDPBSIPRSX-SZPZYZBQSA-N 0 0 460.486 2.975 10 0 JFAERN CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000004165424 562932535 /nfs/dbraw/zinc/93/25/35/562932535.db2.gz UTZNBIVACDPCGV-UHFFFAOYSA-N 0 0 450.532 2.917 10 0 JFAERN COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)NC2N=NC(=S)S2)cc1OC ZINC000013796974 562993292 /nfs/dbraw/zinc/99/32/92/562993292.db2.gz FRFIXEYGXTUTBO-HNNXBMFYSA-N 0 0 473.580 2.893 10 0 JFAERN COCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013801189 562994137 /nfs/dbraw/zinc/99/41/37/562994137.db2.gz UWOGACPKMAWKNQ-UHFFFAOYSA-N 0 0 471.583 2.822 10 0 JFAERN CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)ccc1OCC(=O)N1CCOCC1 ZINC000015152131 563011311 /nfs/dbraw/zinc/01/13/11/563011311.db2.gz YUKFSRGNSCAZJC-KRWDZBQOSA-N 0 0 486.521 2.516 10 0 JFAERN CCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1 ZINC000022908913 563017318 /nfs/dbraw/zinc/01/73/18/563017318.db2.gz JKYGFEOIRWVQCU-UHFFFAOYSA-N 0 0 456.612 2.748 10 0 JFAERN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000023080115 563019930 /nfs/dbraw/zinc/01/99/30/563019930.db2.gz HWGPGGCIQDTJSY-QHCPKHFHSA-N 0 0 469.538 2.956 10 0 JFAERN CC(C)OC(=O)[C@@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)Oc1ccccc1 ZINC000028636266 563071798 /nfs/dbraw/zinc/07/17/98/563071798.db2.gz LDEKQSIMHVQZJK-AAGLAYRLSA-N 0 0 476.474 2.973 10 0 JFAERN CC1CCN(c2nc3c(c(N4CCN(C)CC4)n2)CN(C(=O)Cc2cccs2)CC3)CC1 ZINC000034676686 569641542 /nfs/dbraw/zinc/64/15/42/569641542.db2.gz HSRHXVLQUVAWAE-UHFFFAOYSA-N 0 0 454.644 2.654 10 0 JFAERN COc1ccc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccc(F)cc2)cc1 ZINC000034693104 569646740 /nfs/dbraw/zinc/64/67/40/569646740.db2.gz GQLCJIYFBBXERB-FQEVSTJZSA-N 0 0 450.470 2.724 10 0 JFAERN O=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12 ZINC000035893943 569722844 /nfs/dbraw/zinc/72/28/44/569722844.db2.gz UQRPPLMJXOEMOM-UKILVPOCSA-N 0 0 452.574 2.532 10 0 JFAERN O=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12 ZINC000035893945 569722892 /nfs/dbraw/zinc/72/28/92/569722892.db2.gz UQRPPLMJXOEMOM-ILBGXUMGSA-N 0 0 452.574 2.532 10 0 JFAERN O=C(c1ccccc1)N1[C@H](C(=O)N2CCOCC2)COC12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000035986677 569742948 /nfs/dbraw/zinc/74/29/48/569742948.db2.gz JNBIISLJYMDOEL-QFIPXVFZSA-N 0 0 497.979 2.672 10 0 JFAERN Cc1cccc(C(=O)N2[C@@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)C2CC2)CC3)c1 ZINC000035986986 569743264 /nfs/dbraw/zinc/74/32/64/569743264.db2.gz LOHHELSQYGCNHF-HSZRJFAPSA-N 0 0 461.562 2.881 10 0 JFAERN COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccc(C)cc3)[C@H]4C2=O)cc1OC ZINC000097964599 569747970 /nfs/dbraw/zinc/74/79/70/569747970.db2.gz PYADGSKXTGQQND-YQNORIIPSA-N 0 0 462.546 2.653 10 0 JFAERN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000001470355 194125048 /nfs/dbraw/zinc/12/50/48/194125048.db2.gz XZGRKXOYNSOUAE-JUTHHCEFSA-N 0 0 492.553 2.651 10 0 JFAERN Cc1ccc(Cn2c3nnc(SCC(=O)NC(=O)NC(C)C)n3c3ccccc3c2=O)cc1 ZINC000003511905 194334353 /nfs/dbraw/zinc/33/43/53/194334353.db2.gz ZTFDFSSVWOJYSG-UHFFFAOYSA-N 0 0 464.551 2.727 10 0 JFAERN COc1ccc(NC(=O)N[C@H]2CCN3C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@@H]3C2)cc1 ZINC000003841124 194363155 /nfs/dbraw/zinc/36/31/55/194363155.db2.gz RYDGZRFEDHNFQZ-SXLOBPIMSA-N 0 0 456.930 2.571 10 0 biogenic JFAERN CCOC(=O)C1=C(C)OC(=O)[C@]12c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000020609464 195182517 /nfs/dbraw/zinc/18/25/17/195182517.db2.gz QICFUHXEIWCSSQ-HXUWFJFHSA-N 0 0 465.300 2.628 10 0 JFAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1 ZINC000020609516 195182815 /nfs/dbraw/zinc/18/28/15/195182815.db2.gz FPHOZXJWLLTKQV-ABPVARSCSA-N 0 0 498.322 2.996 10 0 JFAERN COc1ccccc1C(=O)N1CCN(Cc2noc(CCC(=O)N(C)C3CCCCC3)n2)CC1 ZINC000020936403 195252868 /nfs/dbraw/zinc/25/28/68/195252868.db2.gz KCGQSKWIBQGZNY-UHFFFAOYSA-N 0 0 469.586 2.760 10 0 JFAERN NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000096399390 130076845 /nfs/dbraw/zinc/07/68/45/130076845.db2.gz YSKJHPIGHDAWKC-UHFFFAOYSA-N 0 0 485.972 2.996 10 0 JFAERN CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2cn3c(cccc3C)n2)c1=O ZINC000014982878 519901387 /nfs/dbraw/zinc/90/13/87/519901387.db2.gz IXMVFIKEGCWLCW-UHFFFAOYSA-N 0 0 457.534 2.727 10 0 JFAERN CCOC(=O)C=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1 ZINC000033686856 520402229 /nfs/dbraw/zinc/40/22/29/520402229.db2.gz NEPQFHHZZAKBSE-AYRZQKSOSA-N 0 0 457.935 2.627 10 0 JFAERN CCCn1c2nnc(SCC(=O)NC(C)(C)C)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256600 521641161 /nfs/dbraw/zinc/64/11/61/521641161.db2.gz LFAFUNWGKGFMSM-UHFFFAOYSA-N 0 0 458.588 2.599 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)NCC(C)C)CN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)CC2 ZINC000012451413 521789423 /nfs/dbraw/zinc/78/94/23/521789423.db2.gz KXJUSIDUWQQWFR-YCPHGPKFSA-N 0 0 452.598 2.566 10 0 JFAERN CC[C@@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028158 522403835 /nfs/dbraw/zinc/40/38/35/522403835.db2.gz YYNOMYMHQXLWHU-WIYYLYMNSA-N 0 0 474.627 2.599 10 0 JFAERN COC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)CCc1ccc(C)cc1)C2 ZINC000014950721 522628128 /nfs/dbraw/zinc/62/81/28/522628128.db2.gz FVZGOLLMTLRKAM-INIZCTEOSA-N 0 0 494.635 2.674 10 0 JFAERN COC(=O)[C@@H](CCSC)NC(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 ZINC000014879913 523576030 /nfs/dbraw/zinc/57/60/30/523576030.db2.gz FJRUVOAGKUQFHY-LJQANCHMSA-N 0 0 453.524 2.544 10 0 JFAERN COCCNC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036208637 523909504 /nfs/dbraw/zinc/90/95/04/523909504.db2.gz VMRVZSAQVIUHCZ-QFIPXVFZSA-N 0 0 455.530 2.548 10 0 JFAERN COCCNC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036208638 523918277 /nfs/dbraw/zinc/91/82/77/523918277.db2.gz VMRVZSAQVIUHCZ-JOCHJYFZSA-N 0 0 455.530 2.548 10 0 JFAERN COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)C3CCCC3)CC2)cc1OC ZINC000022662382 523970936 /nfs/dbraw/zinc/97/09/36/523970936.db2.gz ZBXKFANQTCAJIO-UHFFFAOYSA-N 0 0 466.582 2.910 10 0 JFAERN CC[C@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(OC)c3)CC2)C1=O ZINC000016612823 523973399 /nfs/dbraw/zinc/97/33/99/523973399.db2.gz YALMDUCSJFAQNH-FQEVSTJZSA-N 0 0 478.593 2.891 10 0 JFAERN C[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000046140957 524302571 /nfs/dbraw/zinc/30/25/71/524302571.db2.gz JHENZIJTLGQARQ-GOSISDBHSA-N 0 0 450.004 2.821 10 0 JFAERN COc1ccc(N2C(=O)CN(C(=O)[C@@H]3CC(=O)N(Cc4cccnc4)C3)CC23CCCC3)cc1 ZINC000014882304 524388671 /nfs/dbraw/zinc/38/86/71/524388671.db2.gz XKUBIGSBNVFQEH-HXUWFJFHSA-N 0 0 462.550 2.627 10 0 JFAERN C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000002541715 524985909 /nfs/dbraw/zinc/98/59/09/524985909.db2.gz JNGZXGGOCLZBFB-LMKMVOKYSA-N 0 0 490.510 2.968 10 0 JFAERN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)NC(C)C)C3)cc2)cc1 ZINC000021706547 525079217 /nfs/dbraw/zinc/07/92/17/525079217.db2.gz VJLYBEKUZBYGIJ-GOSISDBHSA-N 0 0 459.568 2.873 10 0 JFAERN C[C@]1(C2CCN(C(=O)Cn3cnc4ccccc43)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000019742159 525238479 /nfs/dbraw/zinc/23/84/79/525238479.db2.gz YKRHPTPTNFTKLX-HHHXNRCGSA-N 0 0 471.561 2.753 10 0 JFAERN Cc1ccc(C(=O)Cn2nc3n(c2=O)c2cc(C(=O)NCC(C)C)ccc2c(=O)n3C(C)C)cc1 ZINC000035481621 526053658 /nfs/dbraw/zinc/05/36/58/526053658.db2.gz SRKOMPVDSNTTSZ-UHFFFAOYSA-N 0 0 475.549 2.969 10 0 JFAERN O=C(NCCN1CCOCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002402 526320798 /nfs/dbraw/zinc/32/07/98/526320798.db2.gz QMFNUXXZPSOHRC-UHFFFAOYSA-N 0 0 463.557 2.763 10 0 JFAERN O=C(NCc1cccnc1)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036086168 526769581 /nfs/dbraw/zinc/76/95/81/526769581.db2.gz YFYBVZYIANASLG-UHFFFAOYSA-N 0 0 481.434 2.786 10 0 JFAERN O=C(CSc1ccccn1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCc2ccccc2)C1 ZINC000014541676 527044901 /nfs/dbraw/zinc/04/49/01/527044901.db2.gz KFTMAWARPBCFIF-UHFFFAOYSA-N 0 0 491.617 2.670 10 0 JFAERN Cn1c2nc(NCc3ccc4c(c3)OCO4)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000002475942 527123778 /nfs/dbraw/zinc/12/37/78/527123778.db2.gz SXUIVGFMTDZCAX-UHFFFAOYSA-N 0 0 498.337 2.585 10 0 JFAERN O=c1ccc(N2CCCN(S(=O)(=O)c3cccs3)CC2)nn1-c1ccc(Cl)cc1 ZINC000033037729 527486933 /nfs/dbraw/zinc/48/69/33/527486933.db2.gz VBIIQISKUUKUPR-UHFFFAOYSA-N 0 0 450.973 2.848 10 0 JFAERN COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2=O)nc1OC ZINC000095642073 536550553 /nfs/dbraw/zinc/55/05/53/536550553.db2.gz AUGOOTCGUHUYHF-UHFFFAOYSA-N 0 0 472.910 2.736 10 0 JFAERN O=C([C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000013346330 555376636 /nfs/dbraw/zinc/37/66/36/555376636.db2.gz SSBUOLOCJMJENK-MRXNPFEDSA-N 0 0 461.971 2.662 10 0 JFAERN CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2c1=O ZINC000010013201 555594145 /nfs/dbraw/zinc/59/41/45/555594145.db2.gz MQPPOHMTAHARNB-UHFFFAOYSA-N 0 0 497.621 2.606 10 0 JFAERN COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 ZINC000020102977 555635180 /nfs/dbraw/zinc/63/51/80/555635180.db2.gz RBGYFOPMODYOLV-NLZGTENKSA-N 0 0 476.485 2.804 10 0 JFAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@H](c1ccccc1)SC=2C(=O)OCC ZINC000020167930 555678158 /nfs/dbraw/zinc/67/81/58/555678158.db2.gz ABZAXMFOVKMAKI-LXKWBGADSA-N 0 0 476.554 2.875 10 0 JFAERN O=C(C[C@H]1NC(=O)c2ccccc21)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 ZINC000014534159 555822684 /nfs/dbraw/zinc/82/26/84/555822684.db2.gz CKXXJJLNXVCTRR-ZJSXRUAMSA-N 0 0 476.577 2.845 10 0 JFAERN COc1ccc(CC(=O)NC2CCN(CC(=O)N3CCCc4ccccc43)CC2)cc1OC ZINC000004409778 562933355 /nfs/dbraw/zinc/93/33/55/562933355.db2.gz HMGOJSQXMUROGR-UHFFFAOYSA-N 0 0 451.567 2.806 10 0 JFAERN CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000012079489 562959189 /nfs/dbraw/zinc/95/91/89/562959189.db2.gz SVDXOTQKOLGTNO-FQEVSTJZSA-N 0 0 453.539 2.529 10 0 JFAERN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)N=Cc1cnc2ccc(Br)cn12 ZINC000033971596 569639422 /nfs/dbraw/zinc/63/94/22/569639422.db2.gz QTHCAAFKVUWAFI-UHFFFAOYSA-N 0 0 452.290 2.968 10 0 JFAERN COc1cc(CN2CCN(Cc3nc(C(=O)NCc4ccccc4)co3)CC2)cc(OC)c1 ZINC000034677965 569642255 /nfs/dbraw/zinc/64/22/55/569642255.db2.gz LJATUFNDDJQAOH-UHFFFAOYSA-N 0 0 450.539 2.940 10 0 JFAERN COc1ccc(Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccc(F)cc2)cc1 ZINC000034693105 569646700 /nfs/dbraw/zinc/64/67/00/569646700.db2.gz GQLCJIYFBBXERB-HXUWFJFHSA-N 0 0 450.470 2.724 10 0 JFAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccccc2C(F)(F)F)C3=O)C1 ZINC000034811635 569661878 /nfs/dbraw/zinc/66/18/78/569661878.db2.gz UUYRWOQPUDRVFW-MRXNPFEDSA-N 0 0 478.471 2.973 10 0 JFAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(F)c2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000067342088 569688512 /nfs/dbraw/zinc/68/85/12/569688512.db2.gz PMTGRIHGNQXNLI-NHCUHLMSSA-N 0 0 459.543 2.590 10 0 JFAERN CCc1nc2ccccc2c(=O)n1Cc1noc(CN2C(=O)COc3ccc(Cl)cc32)n1 ZINC000035399631 569689884 /nfs/dbraw/zinc/68/98/84/569689884.db2.gz ZUVSTZRULKIVRX-UHFFFAOYSA-N 0 0 451.870 2.969 10 0 JFAERN CCn1c2nc([C@H]3OC(C)(C)O[C@@H]3c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O ZINC000085392343 569709918 /nfs/dbraw/zinc/70/99/18/569709918.db2.gz VBZJOVIWMFWMNA-MSOLQXFVSA-N 0 0 458.515 2.519 10 0 JFAERN O=C(NCc1ccco1)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccco1 ZINC000096210109 569738011 /nfs/dbraw/zinc/73/80/11/569738011.db2.gz YDAXFNOQUKWFLK-FQEVSTJZSA-N 0 0 481.480 2.802 10 0 JFAERN O=C(NC[C@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccccc1 ZINC000035986748 569743104 /nfs/dbraw/zinc/74/31/04/569743104.db2.gz JBRADYWWSSFINN-NFBKMPQASA-N 0 0 495.551 2.594 10 0 JFAERN COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253534450 291485018 /nfs/dbraw/zinc/48/50/18/291485018.db2.gz UPJBUABBBFMLGN-JHNWEPIBSA-N 0 0 458.551 2.779 10 0 biogenic JFAERN COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1 ZINC000004078784 194375572 /nfs/dbraw/zinc/37/55/72/194375572.db2.gz RPENSLBIJFHXBL-UHFFFAOYSA-N 0 0 466.563 2.531 10 0 JFAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21 ZINC000004115465 194379911 /nfs/dbraw/zinc/37/99/11/194379911.db2.gz NHTPKHLYXONBHE-UHFFFAOYSA-N 0 0 479.352 2.955 10 0 aggregator JFAERN CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12 ZINC000020609228 195182253 /nfs/dbraw/zinc/18/22/53/195182253.db2.gz NQZMTTAKYOXLLG-SANMLTNESA-N 0 0 473.485 2.946 10 0 JFAERN CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@]12c1ccccc1-c1oc(N)nc12 ZINC000020609229 195182309 /nfs/dbraw/zinc/18/23/09/195182309.db2.gz NQZMTTAKYOXLLG-AREMUKBSSA-N 0 0 473.485 2.946 10 0 JFAERN COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000021712788 195319950 /nfs/dbraw/zinc/31/99/50/195319950.db2.gz MZUTWTYXSWRAMI-HSZRJFAPSA-N 0 0 485.606 2.733 10 0 JFAERN CC(C)CCn1c2nn(CC(=O)NCc3ccccc3Cl)c(=O)n2c2ccccc2c1=O ZINC000064580694 195445053 /nfs/dbraw/zinc/44/50/53/195445053.db2.gz NFXHCSUZWCQZEB-UHFFFAOYSA-N 0 0 453.930 2.827 10 0 JFAERN CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)c1cccc3nccnc31)C2 ZINC000014754419 519704316 /nfs/dbraw/zinc/70/43/16/519704316.db2.gz USDSDTSTXBEKLK-UHFFFAOYSA-N 0 0 462.554 2.543 10 0 JFAERN CC(C)S(=O)(=O)c1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)n(C)c(=O)c(=O)n2C ZINC000033276911 519787092 /nfs/dbraw/zinc/78/70/92/519787092.db2.gz FZRFLQDGLAEFQP-UHFFFAOYSA-N 0 0 471.579 2.969 10 0 JFAERN CCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)c1csc(Cc3ccccc3)n1)CC2 ZINC000072125502 520227568 /nfs/dbraw/zinc/22/75/68/520227568.db2.gz XVAXZOMCLIIZCP-QGZVFWFLSA-N 0 0 457.552 2.682 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 ZINC000033457267 520486815 /nfs/dbraw/zinc/48/68/15/520486815.db2.gz GQKGBTMCBGSNOD-VOMPUTFMSA-N 0 0 498.582 2.794 10 0 JFAERN CCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccc3c(c2)OCO3)[C@]1(C)CO ZINC000004236546 521743160 /nfs/dbraw/zinc/74/31/60/521743160.db2.gz BGIWYZGENNHDGU-DFGBNUBFSA-N 0 0 490.597 2.722 10 0 biogenic JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)CN(C(=O)c1ccccc1C(C)=O)CC2 ZINC000014984736 521786179 /nfs/dbraw/zinc/78/61/79/521786179.db2.gz DILBYLLEDWAISB-UHFFFAOYSA-N 0 0 476.576 2.720 10 0 JFAERN CC[C@@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(OC)c3)CC2)C1=O ZINC000016612822 522166478 /nfs/dbraw/zinc/16/64/78/522166478.db2.gz YALMDUCSJFAQNH-HXUWFJFHSA-N 0 0 478.593 2.891 10 0 JFAERN CNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2 ZINC000012328740 522318707 /nfs/dbraw/zinc/31/87/07/522318707.db2.gz CKWBMVGTUAKPFQ-UHFFFAOYSA-N 0 0 476.498 2.589 10 0 JFAERN CC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028160 522333188 /nfs/dbraw/zinc/33/31/88/522333188.db2.gz YYNOMYMHQXLWHU-NQIIRXRSSA-N 0 0 474.627 2.599 10 0 JFAERN COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)C(C)C)C(C)C)CC3)nn2)cc1OC ZINC000036072800 523134285 /nfs/dbraw/zinc/13/42/85/523134285.db2.gz RVDYAZORKKHRAA-UHFFFAOYSA-N 0 0 469.586 2.702 10 0 JFAERN COc1ccc(-c2nc3s/c(=C\c4ccc(I)cc4)c(=O)n3n2)cc1 ZINC000033604203 523234281 /nfs/dbraw/zinc/23/42/81/523234281.db2.gz PHBGXDCWHCZGMY-GDNBJRDFSA-N 0 0 461.284 2.979 10 0 JFAERN COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc(C)n12 ZINC000008605196 524250294 /nfs/dbraw/zinc/25/02/94/524250294.db2.gz MNUVKHZDKOOKCP-UHFFFAOYSA-N 0 0 465.941 2.968 10 0 JFAERN COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)nc(C)n12 ZINC000008605213 524251778 /nfs/dbraw/zinc/25/17/78/524251778.db2.gz XVHCRRKTOOBCIW-UHFFFAOYSA-N 0 0 465.941 2.968 10 0 JFAERN C[C@@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl)c1ccccc1 ZINC000046140934 524579461 /nfs/dbraw/zinc/57/94/61/524579461.db2.gz RKUYMSNEOCPEOZ-SFHVURJKSA-N 0 0 450.004 2.821 10 0 JFAERN C[C@@H](CNC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1 ZINC000033077299 524659603 /nfs/dbraw/zinc/65/96/03/524659603.db2.gz AWYOUDDSWKEOJD-SFHVURJKSA-N 0 0 453.564 2.706 10 0 JFAERN O=C([C@@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 ZINC000012452547 526452900 /nfs/dbraw/zinc/45/29/00/526452900.db2.gz IRUVNQLIZZKPNE-QHCPKHFHSA-N 0 0 490.947 2.913 10 0 JFAERN O=C(CCNS(=O)(=O)c1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021532558 526513170 /nfs/dbraw/zinc/51/31/70/526513170.db2.gz YTRJRWHANQRHQS-UHFFFAOYSA-N 0 0 462.519 2.569 10 0 JFAERN O=C(NC[C@H]1CCCO1)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1 ZINC000021710095 526599479 /nfs/dbraw/zinc/59/94/79/526599479.db2.gz AMQKFLBANBHKDT-GHTZIAJQSA-N 0 0 489.569 2.774 10 0 JFAERN O=S(=O)(N[C@@H]1Cc2ccccc2[C@@H]1N1CCN(CCc2ccccn2)CC1)c1ccccc1 ZINC000022785542 527239673 /nfs/dbraw/zinc/23/96/73/527239673.db2.gz CSPQAOKASBARQE-FTJBHMTQSA-N 0 0 462.619 2.886 10 0 JFAERN CCOC(=O)c1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@@H](c1cccs1)SC=2C(=O)OC ZINC000020167954 555678305 /nfs/dbraw/zinc/67/83/05/555678305.db2.gz CXHKTGCELLBZNB-DPCFLFMUSA-N 0 0 474.585 2.608 10 0 JFAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(CC)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(CC)cc1 ZINC000020192076 555693397 /nfs/dbraw/zinc/69/33/97/555693397.db2.gz QTPDBXXNRNCZDI-LSSXRZCCSA-N 0 0 485.540 2.814 10 0 JFAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Cl)n2-c2oc(N)nc2[C@H]1c1ccccc1Cl ZINC000020220453 555716890 /nfs/dbraw/zinc/71/68/90/555716890.db2.gz ZXIYOFNPRDVORT-KMPOOHAWSA-N 0 0 484.295 2.606 10 0 JFAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)C[C@@H]2C[C@@H](C)NC(=S)N2)C3)n1 ZINC000011978655 555876259 /nfs/dbraw/zinc/87/62/59/555876259.db2.gz ULOYARYVCQZYAH-BYCMXARLSA-N 0 0 478.043 2.954 10 0 JFAERN C[C@@H]1C[C@@H](C(=O)N2CCC3(C[C@@H]3C(=O)NCC3(c4ccccc4)CCCC3)CC2)NC(=S)N1 ZINC000012156079 555928305 /nfs/dbraw/zinc/92/83/05/555928305.db2.gz TUIISZLIJXRPSD-NRSPTQNISA-N 0 0 468.667 2.868 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@@H]3COc4ccccc4C3)c21 ZINC000015729894 555971018 /nfs/dbraw/zinc/97/10/18/555971018.db2.gz DAKHWRMAFLLCDG-INIZCTEOSA-N 0 0 451.342 2.640 10 0 JFAERN CC(C)c1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C[C@H](C)c2ccccc2)cc1 ZINC000015868941 556047708 /nfs/dbraw/zinc/04/77/08/556047708.db2.gz GNQXTNMCOKJUOQ-NRFANRHFSA-N 0 0 493.695 2.839 10 0 JFAERN COCC(=O)Nc1cc2ncn(CCc3ccccc3)c2c(C(=O)N2CCc3n[nH]cc3C2)c1 ZINC000019147230 556332020 /nfs/dbraw/zinc/33/20/20/556332020.db2.gz YLEKMAKWWLGFGJ-UHFFFAOYSA-N 0 0 458.522 2.786 10 0 JFAERN CC(=O)NCCCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000006073686 562936746 /nfs/dbraw/zinc/93/67/46/562936746.db2.gz UNWBRHLBDSJYKJ-QFIPXVFZSA-N 0 0 454.523 2.655 10 0 JFAERN CO[C@H]1CCC[C@H]2C1=C(C(=O)O[C@@H](C)OC(=O)OC1CCCCC1)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21 ZINC000009302280 562955800 /nfs/dbraw/zinc/95/58/00/562955800.db2.gz QFEICXCLIGZEJB-GUVOTWMASA-N 0 0 451.516 2.652 10 0 in-man JFAERN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)ccc1Cl ZINC000009955380 562956947 /nfs/dbraw/zinc/95/69/47/562956947.db2.gz YXQZWYPZXCKLAN-BMFZPTHFSA-N 0 0 467.975 2.649 10 0 JFAERN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1)NC1N=NC(=S)S1 ZINC000013796987 562993334 /nfs/dbraw/zinc/99/33/34/562993334.db2.gz ZKPIBBFZVZLIIO-IBGZPJMESA-N 0 0 482.635 2.904 10 0 JFAERN C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000038403544 563134318 /nfs/dbraw/zinc/13/43/18/563134318.db2.gz JNGZXGGOCLZBFB-PUAOIOHZSA-N 0 0 490.510 2.968 10 0 JFAERN Cn1nc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)c2c1CCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000064565654 569619202 /nfs/dbraw/zinc/61/92/02/569619202.db2.gz OLZOQDGCEKAKEP-GOSISDBHSA-N 0 0 484.000 2.747 10 0 JFAERN CC1CCN(c2nc3c(c(N4CCN(C)CC4)n2)CN(C(=O)c2ccc(F)cc2F)CC3)CC1 ZINC000034676688 569641636 /nfs/dbraw/zinc/64/16/36/569641636.db2.gz JYWVPLPGNRUHRY-UHFFFAOYSA-N 0 0 470.568 2.941 10 0 JFAERN COc1cccc(CC(=O)N2CCc3nc(N4CCC(C)CC4)nc(N4CCN(C)CC4)c3C2)c1 ZINC000034756422 569656546 /nfs/dbraw/zinc/65/65/46/569656546.db2.gz ZRWINBNVYKULAE-UHFFFAOYSA-N 0 0 478.641 2.601 10 0 JFAERN Cc1cccc(C(=O)N2[C@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)C2CC2)CC3)c1 ZINC000035986985 569743227 /nfs/dbraw/zinc/74/32/27/569743227.db2.gz LOHHELSQYGCNHF-QHCPKHFHSA-N 0 0 461.562 2.881 10 0 JFAERN O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037577033 569796218 /nfs/dbraw/zinc/79/62/18/569796218.db2.gz SKRFBRMVBCPPMG-QHCPKHFHSA-N 0 0 489.551 2.989 10 0 JFAERN COCCN(C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1F ZINC000037609918 569799195 /nfs/dbraw/zinc/79/91/95/569799195.db2.gz WGTKUPSFHNLMRQ-LJQANCHMSA-N 0 0 464.921 2.874 10 0 JFAERN CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](N=[N+]=[N-])[C@H]2O1 ZINC000048546887 569846353 /nfs/dbraw/zinc/84/63/53/569846353.db2.gz PCGSPGYJZNJOTC-WPLOAARJSA-N 0 0 464.351 2.894 10 0 JFAERN COC(=O)[C@@H](Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1 ZINC000048552341 569846658 /nfs/dbraw/zinc/84/66/58/569846658.db2.gz IYPMXPRRRQWMRQ-HNNXBMFYSA-N 0 0 486.322 2.842 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1 ZINC000001080132 194019903 /nfs/dbraw/zinc/01/99/03/194019903.db2.gz ZOPQVKQZJWDVGK-CNSVBDKNSA-N 0 0 450.516 2.513 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)c21 ZINC000002496473 194161897 /nfs/dbraw/zinc/16/18/97/194161897.db2.gz YEIQBUKIKYQIMW-UHFFFAOYSA-N 0 0 483.359 2.977 10 0 JFAERN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1)c(=O)n2CC(=O)N(C)c1ccccc1 ZINC000002956901 194180070 /nfs/dbraw/zinc/18/00/70/194180070.db2.gz VKMFSDRYVRMHBC-UHFFFAOYSA-N 0 0 476.558 2.887 10 0 JFAERN CC(C)(C)NC(=O)NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003307526 194275305 /nfs/dbraw/zinc/27/53/05/194275305.db2.gz AJNSATNXALMHHZ-UHFFFAOYSA-N 0 0 450.524 2.750 10 0 JFAERN CCOC(=O)CCCNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003290963 194267236 /nfs/dbraw/zinc/26/72/36/194267236.db2.gz CFIPUPFRYFMHFT-UHFFFAOYSA-N 0 0 465.535 2.585 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NN3CCN(c4ccc(F)cc4)CC3)c21 ZINC000003662170 194355631 /nfs/dbraw/zinc/35/56/31/194355631.db2.gz NAAWZKFEBAOKHZ-UHFFFAOYSA-N 0 0 497.390 2.513 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1 ZINC000004077237 194375111 /nfs/dbraw/zinc/37/51/11/194375111.db2.gz QTZCWHXTHJQDTO-CFZIEAMKSA-N 0 0 479.577 2.642 10 0 JFAERN CCOC(=O)C1=C(C)OC(=O)[C@@]12c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000020609465 195182441 /nfs/dbraw/zinc/18/24/41/195182441.db2.gz QICFUHXEIWCSSQ-FQEVSTJZSA-N 0 0 465.300 2.628 10 0 JFAERN COc1cccc(C[C@H](C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905985 195245022 /nfs/dbraw/zinc/24/50/22/195245022.db2.gz KWPIJADYGSQLQK-GBXCKJPGSA-N 0 0 483.609 2.931 10 0 JFAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccc(F)cc1)Nc1cccc(F)c1 ZINC000064580767 195445224 /nfs/dbraw/zinc/44/52/24/195445224.db2.gz LZYUAONMDVREMD-UHFFFAOYSA-N 0 0 461.428 2.776 10 0 JFAERN CCCn1c2nn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=O)n2c2cc(Cl)ccc2c1=O ZINC000064580827 195445476 /nfs/dbraw/zinc/44/54/76/195445476.db2.gz RTCVJSYECHIBES-UHFFFAOYSA-N 0 0 471.901 2.530 10 0 JFAERN Cc1cccc(C(=O)Nc2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000096399396 130076841 /nfs/dbraw/zinc/07/68/41/130076841.db2.gz NGKAZKKDKACURX-UHFFFAOYSA-N 0 0 465.554 2.651 10 0 JFAERN Cc1ccc(C(=O)Nc2cnc(N3CCC([N@H+](C)CCCN4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000096399416 130076862 /nfs/dbraw/zinc/07/68/62/130076862.db2.gz PGPHFZMMAGDXEP-UHFFFAOYSA-N 0 0 495.624 2.963 10 0 JFAERN CC(C)Cn1c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)n2c2ccccc2c1=O ZINC000008604878 519491253 /nfs/dbraw/zinc/49/12/53/519491253.db2.gz YQGVCYMVAYBRKU-UHFFFAOYSA-N 0 0 458.566 2.982 10 0 JFAERN CCCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000036214656 519889572 /nfs/dbraw/zinc/88/95/72/519889572.db2.gz UBTZENOBSKNVDS-FQEVSTJZSA-N 0 0 463.625 2.782 10 0 JFAERN CCCCOc1ccc(S(=O)(=O)N2CCN(c3c4c(nc5ncnn53)CCCC4)CC2)cc1 ZINC000034915760 520893183 /nfs/dbraw/zinc/89/31/83/520893183.db2.gz LSKDWNGXVGCQHT-UHFFFAOYSA-N 0 0 470.599 2.693 10 0 JFAERN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC1=CCCCC1)C(=O)[C@H]1CCCCN21 ZINC000064966401 521991023 /nfs/dbraw/zinc/99/10/23/521991023.db2.gz YULZTHNENXMEJY-OAQYLSRUSA-N 0 0 474.627 2.649 10 0 JFAERN COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1 ZINC000008300703 522778618 /nfs/dbraw/zinc/77/86/18/522778618.db2.gz NDJCDFMBQALLKO-KXBFYZLASA-N 0 0 457.914 2.704 10 0 JFAERN COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(F)cc1Cl)CC2 ZINC000014542209 523100790 /nfs/dbraw/zinc/10/07/90/523100790.db2.gz HZEOLLSSVPKAFU-UHFFFAOYSA-N 0 0 462.909 2.577 10 0 JFAERN CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000008597112 523332059 /nfs/dbraw/zinc/33/20/59/523332059.db2.gz CGXLLMKQUWIODJ-UHFFFAOYSA-N 0 0 494.617 2.768 10 0 JFAERN COc1ccc(Br)cc1CNC(=O)[C@@H]1CCCN(c2nc3cccnc3n(C)c2=O)C1 ZINC000033259618 523499398 /nfs/dbraw/zinc/49/93/98/523499398.db2.gz IYHNOHBASZUOHR-CQSZACIVSA-N 0 0 486.370 2.632 10 0 JFAERN COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)C(C)C)cc1 ZINC000027670196 523732094 /nfs/dbraw/zinc/73/20/94/523732094.db2.gz YECRFIGYQMMZEJ-RPWUZVMVSA-N 0 0 469.582 2.648 10 0 JFAERN CO[C@H](C[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O)OC(C)=O ZINC000044136191 523955542 /nfs/dbraw/zinc/95/55/42/523955542.db2.gz ASKIJUJNDBOVEZ-BDTNDASRSA-N 0 0 458.463 2.926 10 0 in-vitro JFAERN COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1 ZINC000033037692 524247879 /nfs/dbraw/zinc/24/78/79/524247879.db2.gz LQLBBVYVEGPGKW-UHFFFAOYSA-N 0 0 474.970 2.796 10 0 JFAERN COc1ccccc1C(=O)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)NC2CC2)CC1 ZINC000036208808 524341005 /nfs/dbraw/zinc/34/10/05/524341005.db2.gz GQUMAWRQBSJBOI-QFIPXVFZSA-N 0 0 453.514 2.764 10 0 JFAERN C[C@H](CNC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1 ZINC000033077300 524392206 /nfs/dbraw/zinc/39/22/06/524392206.db2.gz AWYOUDDSWKEOJD-GOSISDBHSA-N 0 0 453.564 2.706 10 0 JFAERN COc1ccc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000048512773 524469381 /nfs/dbraw/zinc/46/93/81/524469381.db2.gz FKLYXQGLKUSKAP-HXUWFJFHSA-N 0 0 452.471 2.635 10 0 JFAERN COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCN(C(C)C)CC2)c1 ZINC000014983056 524520266 /nfs/dbraw/zinc/52/02/66/524520266.db2.gz OVIARYMIWNFVAP-UHFFFAOYSA-N 0 0 482.625 2.847 10 0 JFAERN COc1ccc(OC[C@@H]2CN(C(=O)CNC(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1 ZINC000022640787 524971080 /nfs/dbraw/zinc/97/10/80/524971080.db2.gz WRIYDBNZEPLACL-IBGZPJMESA-N 0 0 452.429 2.750 10 0 JFAERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N[C@@H]2CCCC[C@@H]2C)C1 ZINC000020356780 525215188 /nfs/dbraw/zinc/21/51/88/525215188.db2.gz TYTKPZXMWDJDPH-VXIBKDFQSA-N 0 0 463.600 2.956 10 0 JFAERN Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1 ZINC000033282315 526549833 /nfs/dbraw/zinc/54/98/33/526549833.db2.gz ILKFIEVADNYLJY-GOSISDBHSA-N 0 0 460.581 2.927 10 0 JFAERN Cc1nn(-c2ccc(-c3noc(C4CC4)n3)cc2)cc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000033258680 527519303 /nfs/dbraw/zinc/51/93/03/527519303.db2.gz AIVATHXBLMLLKI-UHFFFAOYSA-N 0 0 456.510 2.861 10 0 JFAERN COc1cccc(C(=O)N2[C@@H](C(=O)NCC(C)C)COC23CCN(C(=O)CC(C)C)CC3)c1 ZINC000096275096 537083210 /nfs/dbraw/zinc/08/32/10/537083210.db2.gz PETKLCQZBSYABG-OAQYLSRUSA-N 0 0 459.587 2.673 10 0 JFAERN O=C(Cn1c2ccccc2c(=O)n(C[C@H]2CCCO2)c1=O)Nc1ccc(Br)cc1 ZINC000002467787 554224572 /nfs/dbraw/zinc/22/45/72/554224572.db2.gz KUKGFXIYECBVRU-MRXNPFEDSA-N 0 0 458.312 2.743 10 0 JFAERN CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC(C)=O ZINC000020071826 555627905 /nfs/dbraw/zinc/62/79/05/555627905.db2.gz JIVHRBUJBOWJCB-SYAJIYQZSA-N 0 0 488.942 2.763 10 0 JFAERN O=C(NCCO)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 ZINC000015000708 555845329 /nfs/dbraw/zinc/84/53/29/555845329.db2.gz WDIRPNIHKVIWMX-UHFFFAOYSA-N 0 0 475.467 2.827 10 0 JFAERN COc1cccc2c1OC[C@@H](NS(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)C2 ZINC000015729897 555971031 /nfs/dbraw/zinc/97/10/31/555971031.db2.gz UMYFHIWWJLHJGO-INIZCTEOSA-N 0 0 481.368 2.649 10 0 JFAERN Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3cccs3)CC2)c1Cc1ccccc1 ZINC000025150505 556191198 /nfs/dbraw/zinc/19/11/98/556191198.db2.gz XQUAUHINHOJOPK-UHFFFAOYSA-N 0 0 454.581 2.596 10 0 JFAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5C[C@@H](C)O[C@@H](C)C5)C4)c3C2=O)n1 ZINC000017885584 556269690 /nfs/dbraw/zinc/26/96/90/556269690.db2.gz WIXXABGRNRNDDX-QHAWAJNXSA-N 0 0 493.608 2.648 10 0 JFAERN C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000004095877 560193604 /nfs/dbraw/zinc/19/36/04/560193604.db2.gz GDSSFVCRVUQMRG-OSCDMYCUSA-N 0 0 462.627 2.947 10 0 in-vitro JFAERN NC(=O)c1ccc(CNC(=O)NC[C@@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1 ZINC000000594330 562918221 /nfs/dbraw/zinc/91/82/21/562918221.db2.gz GPLUUMAKBFSDIE-QGZVFWFLSA-N 0 0 451.354 2.793 10 0 in-vitro JFAERN CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000012079490 562959217 /nfs/dbraw/zinc/95/92/17/562959217.db2.gz SVDXOTQKOLGTNO-HXUWFJFHSA-N 0 0 453.539 2.529 10 0 JFAERN CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C ZINC000012617757 562960751 /nfs/dbraw/zinc/96/07/51/562960751.db2.gz KYXFOXZXGPRVNQ-UHFFFAOYSA-N 0 0 485.610 2.874 10 0 JFAERN CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000033833364 563111054 /nfs/dbraw/zinc/11/10/54/563111054.db2.gz PJYYBCXMCWDUAZ-AKRRYCSZSA-N 0 0 464.643 2.739 10 0 JFAERN C[C@H](Cc1ccccc1)Nc1nc(Sc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049051371 563199978 /nfs/dbraw/zinc/19/99/78/563199978.db2.gz AJBOLQJJHZZFHE-YGVGYLCHSA-N 0 0 493.589 2.632 10 0 JFAERN Cn1nc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)c2c1CCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000064565653 569619230 /nfs/dbraw/zinc/61/92/30/569619230.db2.gz OLZOQDGCEKAKEP-SFHVURJKSA-N 0 0 484.000 2.747 10 0 JFAERN CC(C)(C)OC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1 ZINC000034677538 569641873 /nfs/dbraw/zinc/64/18/73/569641873.db2.gz LDLGYCYORDPZQP-GOSISDBHSA-N 0 0 450.967 2.874 10 0 JFAERN O=C(CCN(CCCN1CCOCC1)C(=O)c1cnccn1)N1CCC(Cc2ccccc2)CC1 ZINC000035819331 569712557 /nfs/dbraw/zinc/71/25/57/569712557.db2.gz KQTQGDIDKJVHLP-UHFFFAOYSA-N 0 0 479.625 2.513 10 0 JFAERN COCCCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)Cc2ccccc2)CC1 ZINC000036212054 569757158 /nfs/dbraw/zinc/75/71/58/569757158.db2.gz HBGXTKWYTCKBPU-VWLOTQADSA-N 0 0 465.594 2.727 10 0 JFAERN C[C@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21 ZINC000037512304 569791974 /nfs/dbraw/zinc/79/19/74/569791974.db2.gz AEYVCPCXZPAAHB-MRXNPFEDSA-N 0 0 463.465 2.913 10 0 JFAERN C[C@@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21 ZINC000037512303 569792103 /nfs/dbraw/zinc/79/21/03/569792103.db2.gz AEYVCPCXZPAAHB-INIZCTEOSA-N 0 0 463.465 2.913 10 0 JFAERN CCOC(=O)/C(=C/NC(=S)Nc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000103614789 569836657 /nfs/dbraw/zinc/83/66/57/569836657.db2.gz CUDPTOYOGDUILM-HEHNFIMWSA-N 0 0 452.580 2.764 10 0 JFAERN COc1cc(C(=O)N(CC(C)C)C[C@H]2CN(C[C@@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000169680449 569870549 /nfs/dbraw/zinc/87/05/49/569870549.db2.gz BWJPINIIFBNMNC-WOJBJXKFSA-N 0 0 452.592 2.528 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000001203959 194069495 /nfs/dbraw/zinc/06/94/95/194069495.db2.gz DFZGZOKCDXOUHV-CNSVBDKNSA-N 0 0 452.507 2.946 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC)C3=O)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000003770644 194360970 /nfs/dbraw/zinc/36/09/70/194360970.db2.gz QJZNHTCMAVKYOD-AGGMBTAESA-N 0 0 491.544 2.674 10 0 JFAERN COc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1 ZINC000004077558 194375129 /nfs/dbraw/zinc/37/51/29/194375129.db2.gz GPWISGLFPYRAQW-QHCPKHFHSA-N 0 0 489.594 2.945 10 0 JFAERN CCOC(=O)C1=C(c2ccccc2)N(CC(=O)OC)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12 ZINC000020609226 195182313 /nfs/dbraw/zinc/18/23/13/195182313.db2.gz SXAUNNCCFUDIHY-VWLOTQADSA-N 0 0 459.458 2.513 10 0 JFAERN CCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccccc2F)S1 ZINC000020609507 195182746 /nfs/dbraw/zinc/18/27/46/195182746.db2.gz ZOPGXVBQPJJSQT-NKSQBSFPSA-N 0 0 498.507 2.764 10 0 JFAERN CCN(C(=O)CCc1nc(CN2CCN(C(=O)Cc3cccc(OC)c3)CC2)no1)c1ccccc1 ZINC000020936743 195253145 /nfs/dbraw/zinc/25/31/45/195253145.db2.gz FXSMLFUATCOWTC-UHFFFAOYSA-N 0 0 491.592 2.951 10 0 JFAERN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1)N1CC=C(c2ccccc2)CC1 ZINC000020994267 195263177 /nfs/dbraw/zinc/26/31/77/195263177.db2.gz WAFOPKHBXHDBLU-LJQANCHMSA-N 0 0 467.547 2.838 10 0 JFAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCc1ccccc1)Nc1cccc(F)c1 ZINC000064580811 195445290 /nfs/dbraw/zinc/44/52/90/195445290.db2.gz BDHYYJJKEAIMME-UHFFFAOYSA-N 0 0 457.465 2.831 10 0 JFAERN C[N@H+](CCCN1CCOCC1)C1CCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000096399419 130076828 /nfs/dbraw/zinc/07/68/28/130076828.db2.gz NBQKPBUBKFHRJR-UHFFFAOYSA-N 0 0 487.626 2.717 10 0 JFAERN CCCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000036214654 519894726 /nfs/dbraw/zinc/89/47/26/519894726.db2.gz UBTZENOBSKNVDS-HXUWFJFHSA-N 0 0 463.625 2.782 10 0 JFAERN CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2 ZINC000014538367 519902727 /nfs/dbraw/zinc/90/27/27/519902727.db2.gz GFXLBQRXHFJUII-UHFFFAOYSA-N 0 0 462.506 2.617 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000033414426 520480993 /nfs/dbraw/zinc/48/09/93/520480993.db2.gz VCRWCIIOUHOQKP-WVWKGNOCSA-N 0 0 482.533 2.955 10 0 JFAERN CCN(CC)C(=O)CO[C@H]1CN(C(=O)c2cc(C)oc2C)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014740383 520490633 /nfs/dbraw/zinc/49/06/33/520490633.db2.gz LLCJHKJQPFZQPW-JOCHJYFZSA-N 0 0 485.581 2.643 10 0 JFAERN CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccc(F)cc1)N(CCc1ccco1)C2=O ZINC000021879591 521454567 /nfs/dbraw/zinc/45/45/67/521454567.db2.gz ROXHXPDGKRODER-DEOSSOPVSA-N 0 0 468.485 2.566 10 0 JFAERN CC[C@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028161 521894359 /nfs/dbraw/zinc/89/43/59/521894359.db2.gz YYNOMYMHQXLWHU-RXVVDRJESA-N 0 0 474.627 2.599 10 0 JFAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)c3ccccc3)nc1n(CC(C)C)c2=O ZINC000045943515 522220396 /nfs/dbraw/zinc/22/03/96/522220396.db2.gz LSGPYJOGNWWTNA-QGZVFWFLSA-N 0 0 475.549 2.878 10 0 JFAERN CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)ccc21 ZINC000021646401 523496461 /nfs/dbraw/zinc/49/64/61/523496461.db2.gz XXNTXMYQXQRBRR-HXUWFJFHSA-N 0 0 498.605 2.640 10 0 JFAERN COc1ccc(C2(c3nc(Cn4cnc(S(=O)(=O)N5CCC(C)CC5)c4)no3)CC2)cc1 ZINC000033281704 523869978 /nfs/dbraw/zinc/86/99/78/523869978.db2.gz YBDUGRZOHXPVGD-UHFFFAOYSA-N 0 0 457.556 2.824 10 0 JFAERN C[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl)c1ccccc1 ZINC000046140935 524303548 /nfs/dbraw/zinc/30/35/48/524303548.db2.gz RKUYMSNEOCPEOZ-GOSISDBHSA-N 0 0 450.004 2.821 10 0 JFAERN COc1ccc(N2C(=O)CN(C(=O)[C@H]3CC(=O)N(Cc4cccnc4)C3)CC23CCCC3)cc1 ZINC000014882303 524388767 /nfs/dbraw/zinc/38/87/67/524388767.db2.gz XKUBIGSBNVFQEH-FQEVSTJZSA-N 0 0 462.550 2.627 10 0 JFAERN COc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccc(C)cc4)s3)CC2=O)cc1 ZINC000020368011 524444749 /nfs/dbraw/zinc/44/47/49/524444749.db2.gz OQKRKQOSSSIILW-HNNXBMFYSA-N 0 0 486.575 2.788 10 0 JFAERN COc1ccc(S(=O)(=O)N2CCC([C@@H](NC(=O)c3ccccc3)C(=O)N3CCCCC3)CC2)cc1 ZINC000036214671 525021520 /nfs/dbraw/zinc/02/15/20/525021520.db2.gz ZFIGIGFKHYGNKR-XMMPIXPASA-N 0 0 499.633 2.907 10 0 JFAERN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H](C(=O)NC(C)C)C3)cc2)cc1 ZINC000021706550 525079938 /nfs/dbraw/zinc/07/99/38/525079938.db2.gz VJLYBEKUZBYGIJ-SFHVURJKSA-N 0 0 459.568 2.873 10 0 JFAERN Cc1ccc(-n2cc3c(n2)ncnc3N2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1 ZINC000033273688 525910870 /nfs/dbraw/zinc/91/08/70/525910870.db2.gz BBXGMZSTXBPZGS-UHFFFAOYSA-N 0 0 462.554 2.706 10 0 JFAERN COc1cccc(OCCNC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 ZINC000048373855 526233609 /nfs/dbraw/zinc/23/36/09/526233609.db2.gz XFRREWOPDXKBOR-VWLOTQADSA-N 0 0 473.529 2.704 10 0 JFAERN O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 ZINC000033269308 526518515 /nfs/dbraw/zinc/51/85/15/526518515.db2.gz KRUVMQTWXDHLFD-UXHICEINSA-N 0 0 472.611 2.531 10 0 JFAERN O=C(NC[C@H]1CCCO1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 ZINC000033269311 526601094 /nfs/dbraw/zinc/60/10/94/526601094.db2.gz KRUVMQTWXDHLFD-VQTJNVASSA-N 0 0 472.611 2.531 10 0 JFAERN Cn1c2cc(NC(=O)c3ccccc3)c(S(=O)(=O)C3CCCCC3)cc2n(C)c(=O)c1=O ZINC000033276894 527095175 /nfs/dbraw/zinc/09/51/75/527095175.db2.gz WLTPRODEUQUNQF-UHFFFAOYSA-N 0 0 455.536 2.596 10 0 JFAERN O=C(Cc1c(F)cc(F)cc1F)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 ZINC000014753825 527196707 /nfs/dbraw/zinc/19/67/07/527196707.db2.gz BLBGSBZGRSVNKL-UHFFFAOYSA-N 0 0 498.505 2.949 10 0 JFAERN CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)NCc3ccccc3)n2)cc1 ZINC000008254484 554564550 /nfs/dbraw/zinc/56/45/50/554564550.db2.gz VWWSFTFNHYUYLX-CJRSTVEYSA-N 0 0 474.565 2.656 10 0 biogenic JFAERN COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NCc2ccccc2)n1 ZINC000008299925 554565663 /nfs/dbraw/zinc/56/56/63/554565663.db2.gz APVZJRAUCBOBHE-JFJDKTSWSA-N 0 0 461.522 2.598 10 0 biogenic JFAERN CC(=O)OC[C@H]1O[C@H](Sc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1COC(C)=O ZINC000009761104 555485259 /nfs/dbraw/zinc/48/52/59/555485259.db2.gz JIVHRBUJBOWJCB-SRHPJPHMSA-N 0 0 488.942 2.763 10 0 JFAERN O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21)N1CCN(c2ccc(F)cc2)CC1 ZINC000009831220 555532886 /nfs/dbraw/zinc/53/28/86/555532886.db2.gz LETXMCRSOKMUIT-NRFANRHFSA-N 0 0 468.554 2.876 10 0 JFAERN CC(C)c1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C(C)C)cc2)C=3C(N)=O)cc1 ZINC000020550215 555807011 /nfs/dbraw/zinc/80/70/11/555807011.db2.gz BMDRLFCZYFNCLR-NNVROAHOSA-N 0 0 484.556 2.858 10 0 JFAERN O=C(c1nn(Cc2ccccc2)c2c1CN(Cc1cccc3nccnc13)CC2)N1CCOCC1 ZINC000014541826 555832340 /nfs/dbraw/zinc/83/23/40/555832340.db2.gz QIURJLCDARDNSB-UHFFFAOYSA-N 0 0 468.561 2.905 10 0 JFAERN COc1ccc([C@]2(CC(=O)N3CCC(Oc4ccc(F)cc4)CC3)CC(=O)N(C)C2=O)cc1 ZINC000011868270 555845187 /nfs/dbraw/zinc/84/51/87/555845187.db2.gz RJBSWNJBLJIDCZ-RUZDIDTESA-N 0 0 454.498 2.921 10 0 JFAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)C[C@@H]2C[C@@H](C)NC(=S)N2)C3)n1 ZINC000011978662 555876202 /nfs/dbraw/zinc/87/62/02/555876202.db2.gz ULOYARYVCQZYAH-UGFHNGPFSA-N 0 0 478.043 2.954 10 0 JFAERN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)c1ccc(F)cc1Cl)CC2 ZINC000012157574 555928972 /nfs/dbraw/zinc/92/89/72/555928972.db2.gz CHKDGKKPJPWCPH-UHFFFAOYSA-N 0 0 479.961 2.537 10 0 JFAERN CSCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1nc2ccccc2[nH]1 ZINC000006147819 562936907 /nfs/dbraw/zinc/93/69/07/562936907.db2.gz YIPACJJSEAUICA-HXUWFJFHSA-N 0 0 492.598 2.947 10 0 JFAERN CC(=O)N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)CC1 ZINC000009441831 562956232 /nfs/dbraw/zinc/95/62/32/562956232.db2.gz CEULVMKRVDQYQJ-JOCHJYFZSA-N 0 0 452.942 2.853 10 0 JFAERN CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000014623323 563006063 /nfs/dbraw/zinc/00/60/63/563006063.db2.gz WKEUVKFCAVDQCT-GOSISDBHSA-N 0 0 499.612 2.750 10 0 JFAERN O=C(NCCCN1CCOCC1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000020999773 563016495 /nfs/dbraw/zinc/01/64/95/563016495.db2.gz UBQUTUYIPROZFY-UHFFFAOYSA-N 0 0 458.566 2.757 10 0 JFAERN Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2CN(C(=O)c3ccccc3Cl)CCO2)cc1 ZINC000034686201 569645112 /nfs/dbraw/zinc/64/51/12/569645112.db2.gz WSALDCOXOWUHSY-JOCHJYFZSA-N 0 0 486.012 2.964 10 0 JFAERN CCn1c2ccccc2nc(N2CCC[C@@H](C(=O)NCc3cccc(OC)c3OC)C2)c1=O ZINC000064926733 569646883 /nfs/dbraw/zinc/64/68/83/569646883.db2.gz PYQIVNPUZCROTH-GOSISDBHSA-N 0 0 450.539 2.966 10 0 JFAERN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 ZINC000072149739 569699693 /nfs/dbraw/zinc/69/96/93/569699693.db2.gz UEOKMYAZPFFUEQ-GOSISDBHSA-N 0 0 472.494 2.646 10 0 JFAERN O=C(NC[C@@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccccc1 ZINC000035986746 569743135 /nfs/dbraw/zinc/74/31/35/569743135.db2.gz JBRADYWWSSFINN-NZQKXSOJSA-N 0 0 495.551 2.594 10 0 JFAERN O=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCOCC2)c1)C1CC1 ZINC000036019564 569749922 /nfs/dbraw/zinc/74/99/22/569749922.db2.gz AMUPEESKCJCNJK-UHFFFAOYSA-N 0 0 483.613 2.672 10 0 JFAERN NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2 ZINC000215733662 569877584 /nfs/dbraw/zinc/87/75/84/569877584.db2.gz IJHBFWRSOLNIHA-UHFFFAOYSA-N 0 0 452.021 2.548 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC)C3=O)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000003770642 194360987 /nfs/dbraw/zinc/36/09/87/194360987.db2.gz QJZNHTCMAVKYOD-SADKCHQCSA-N 0 0 491.544 2.674 10 0 JFAERN COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000004034545 194371003 /nfs/dbraw/zinc/37/10/03/194371003.db2.gz DOHOYOPPQQQFEH-ZCWWJEROSA-N 0 0 484.549 2.927 10 0 JFAERN COc1cccc([C@@H](CC(=O)NC[C@H]2CCCO2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000004034398 194371107 /nfs/dbraw/zinc/37/11/07/194371107.db2.gz NWLMVIRGUQSZAG-YLJYHZDGSA-N 0 0 462.568 2.717 10 0 JFAERN CCOC(=O)N1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(OC)cc3)CC2)CC1 ZINC000004101607 194377637 /nfs/dbraw/zinc/37/76/37/194377637.db2.gz LQJBZGXZUJGFBP-UHFFFAOYSA-N 0 0 481.615 2.517 10 0 JFAERN O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1 ZINC000009439058 194784478 /nfs/dbraw/zinc/78/44/78/194784478.db2.gz GUPHMTJCGIAHMN-UHFFFAOYSA-N 0 0 459.955 2.899 10 0 JFAERN CC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Sc2ccc(Cl)cc2)O[C@@H]1COC(C)=O ZINC000009761103 194946074 /nfs/dbraw/zinc/94/60/74/194946074.db2.gz JIVHRBUJBOWJCB-PFAUGDHASA-N 0 0 488.942 2.763 10 0 JFAERN Cc1oc(-c2cccs2)nc1CNC(=O)C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1 ZINC000012707283 195093261 /nfs/dbraw/zinc/09/32/61/195093261.db2.gz VLQDYFFHIKYICS-FQEVSTJZSA-N 0 0 450.564 2.686 10 0 JFAERN CCC(CC)[C@H](CNC(=O)[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C)N1CCOCC1 ZINC000012868625 195162775 /nfs/dbraw/zinc/16/27/75/195162775.db2.gz HRXRYEUCCJDTDT-XZOQPEGZSA-N 0 0 463.619 2.711 10 0 JFAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Cl)n2-c2oc(N)nc2[C@H]1c1ccccc1Cl ZINC000020609535 195182753 /nfs/dbraw/zinc/18/27/53/195182753.db2.gz VPPQNEPHEPTJGG-YTBHAWNYSA-N 0 0 498.322 2.996 10 0 JFAERN COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905979 195244987 /nfs/dbraw/zinc/24/49/87/195244987.db2.gz KWPIJADYGSQLQK-YKSBVNFPSA-N 0 0 483.609 2.931 10 0 JFAERN NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1 ZINC000096399401 130076904 /nfs/dbraw/zinc/07/69/04/130076904.db2.gz ZQADPRKKXYNAMD-UHFFFAOYSA-N 0 0 485.972 2.996 10 0 JFAERN COc1cc(/C=C/C(=O)NCCOC(=O)/C=C/c2cc3c(c(OC)c2)OCO3)cc2c1OCO2 ZINC000096503702 130111489 /nfs/dbraw/zinc/11/14/89/130111489.db2.gz LLQHMZTVMORSAI-GGWOSOGESA-N 0 0 469.446 2.547 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCC(C)CC3)c21 ZINC000004757913 519630421 /nfs/dbraw/zinc/63/04/21/519630421.db2.gz SDEYMKYNSQBOJD-UHFFFAOYSA-N 0 0 457.390 2.780 10 0 JFAERN CC(C)NC(=O)CCn1c2nn(Cc3ccc(F)cc3)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000065306145 519704469 /nfs/dbraw/zinc/70/44/69/519704469.db2.gz CKKATUOFTREIKI-UHFFFAOYSA-N 0 0 457.893 2.566 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000033414427 520481911 /nfs/dbraw/zinc/48/19/11/520481911.db2.gz VCRWCIIOUHOQKP-IMEWXKHHSA-N 0 0 482.533 2.955 10 0 JFAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(CC)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(CC)cc1 ZINC000020192079 520545475 /nfs/dbraw/zinc/54/54/75/520545475.db2.gz QTPDBXXNRNCZDI-MEPUESOJSA-N 0 0 485.540 2.814 10 0 JFAERN CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3F)CC2)c1 ZINC000023312058 520806061 /nfs/dbraw/zinc/80/60/61/520806061.db2.gz XGUIZRQOHNSWBU-UHFFFAOYSA-N 0 0 467.538 2.966 10 0 JFAERN CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)[C@H](O)CC[C@@H]2[C@]1(C)CO ZINC000004236545 521743161 /nfs/dbraw/zinc/74/31/61/521743161.db2.gz BGIWYZGENNHDGU-NXYHJPILSA-N 0 0 490.597 2.722 10 0 biogenic JFAERN CCc1cccc(NC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)c1 ZINC000021876673 521766362 /nfs/dbraw/zinc/76/63/62/521766362.db2.gz HNSNRAQGJWTXCC-VWLOTQADSA-N 0 0 463.513 2.998 10 0 JFAERN COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)c1ccc3c(c1)OCO3)CC2 ZINC000014986884 521776634 /nfs/dbraw/zinc/77/66/34/521776634.db2.gz GIIZAMQHODIVIT-UHFFFAOYSA-N 0 0 496.541 2.745 10 0 JFAERN COc1cc(OC)cc(C(=O)Nn2cc(C(=O)NCc3ccccn3)c3ccccc3c2=O)c1 ZINC000004734160 522858945 /nfs/dbraw/zinc/85/89/45/522858945.db2.gz VLHCGXLSAZBLQH-UHFFFAOYSA-N 0 0 458.474 2.728 10 0 JFAERN COc1ccc(C(=O)Nc2cnc(N3CCC(CC[NH+]4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978874 523760305 /nfs/dbraw/zinc/76/03/05/523760305.db2.gz QMCOQZFDRLCQBS-UHFFFAOYSA-N 0 0 468.554 2.979 10 0 JFAERN COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C(C)C)CC1 ZINC000023129147 523854448 /nfs/dbraw/zinc/85/44/48/523854448.db2.gz IYGATOLZRBJFDC-UHFFFAOYSA-N 0 0 452.534 2.996 10 0 JFAERN COc1ccc(CNC(=O)[C@]2(C)Cn3cnc(C(=O)Nc4ccccc4F)c3C(=O)N2C2CC2)cc1 ZINC000085664970 524065348 /nfs/dbraw/zinc/06/53/48/524065348.db2.gz CKFZAKXBELNPDH-SANMLTNESA-N 0 0 491.523 2.976 10 0 JFAERN Cc1cccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@@](C)(C(=O)NCc2ccccc2)C3)c1 ZINC000064953792 524430570 /nfs/dbraw/zinc/43/05/70/524430570.db2.gz WCPGZTHDVYNHFN-HHHXNRCGSA-N 0 0 471.561 2.815 10 0 JFAERN COc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccc(C)cc4)s3)CC2=O)cc1 ZINC000020368013 524448008 /nfs/dbraw/zinc/44/80/08/524448008.db2.gz OQKRKQOSSSIILW-OAHLLOKOSA-N 0 0 486.575 2.788 10 0 JFAERN Cc1ccc(CNC(=O)[C@]2(C)Cn3cnc(C(=O)NC4CCCCC4)c3C(=O)N2C2CC2)cc1 ZINC000064953971 524553258 /nfs/dbraw/zinc/55/32/58/524553258.db2.gz HUBMUYBRWFEJGO-SANMLTNESA-N 0 0 463.582 2.947 10 0 JFAERN COc1ccccc1OCC(=O)N1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2CC2CC2)C1 ZINC000014746505 524658868 /nfs/dbraw/zinc/65/88/68/524658868.db2.gz INVLSGDDNKZWFJ-UHFFFAOYSA-N 0 0 495.605 2.994 10 0 JFAERN COc1ccc(OC[C@H]2CN(C(=O)CNC(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1 ZINC000022640791 524972324 /nfs/dbraw/zinc/97/23/24/524972324.db2.gz WRIYDBNZEPLACL-LJQANCHMSA-N 0 0 452.429 2.750 10 0 JFAERN Cc1ccc(N2C[C@@H](C(=O)Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)c(=O)n4C)CC2=O)cc1 ZINC000021777889 524979120 /nfs/dbraw/zinc/97/91/20/524979120.db2.gz QKTSLMBTSQZFTP-SFHVURJKSA-N 0 0 489.576 2.528 10 0 JFAERN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)c1 ZINC000034756825 526242626 /nfs/dbraw/zinc/24/26/26/526242626.db2.gz SBUCUDRPWNHCCY-UHFFFAOYSA-N 0 0 495.605 2.776 10 0 JFAERN O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2 ZINC000014530839 526764889 /nfs/dbraw/zinc/76/48/89/526764889.db2.gz UHRGTJQVCTVTKS-HXUWFJFHSA-N 0 0 471.561 2.754 10 0 JFAERN O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N1CCC([C@@H](O)c2cccs2)CC1 ZINC000014882647 526963538 /nfs/dbraw/zinc/96/35/38/526963538.db2.gz LEQCTBOJFRXOAU-RUZDIDTESA-N 0 0 494.621 2.611 10 0 JFAERN O=S(=O)(N[C@H]1Cc2ccccc2[C@H]1N1CCN(CCc2ccccn2)CC1)c1ccccc1 ZINC000022785561 527244721 /nfs/dbraw/zinc/24/47/21/527244721.db2.gz CSPQAOKASBARQE-IZZNHLLZSA-N 0 0 462.619 2.886 10 0 JFAERN CC(C)OCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCCOC(C)C ZINC000009831630 555534367 /nfs/dbraw/zinc/53/43/67/555534367.db2.gz UISPFXOZHVXCCK-UHFFFAOYSA-N 0 0 457.575 2.723 10 0 JFAERN COc1cc(Br)c(NC(=O)CSc2nc(N)cc(=O)[nH]2)c(Br)c1 ZINC000013838109 555630688 /nfs/dbraw/zinc/63/06/88/555630688.db2.gz XRCWARYNJZLYAX-UHFFFAOYSA-N 0 0 464.139 2.617 10 0 JFAERN CSc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1 ZINC000020326980 555773653 /nfs/dbraw/zinc/77/36/53/555773653.db2.gz OLPVERSJLXHAIU-CQSZACIVSA-N 0 0 461.565 2.893 10 0 JFAERN CC(C)c1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(C(C)C)cc2)C=3C(N)=O)cc1 ZINC000020550213 555806974 /nfs/dbraw/zinc/80/69/74/555806974.db2.gz BMDRLFCZYFNCLR-OABJIQBASA-N 0 0 484.556 2.858 10 0 JFAERN COc1ccc([C@@]2(CC(=O)N3CCC(Oc4ccc(F)cc4)CC3)CC(=O)N(C)C2=O)cc1 ZINC000011868269 555845261 /nfs/dbraw/zinc/84/52/61/555845261.db2.gz RJBSWNJBLJIDCZ-VWLOTQADSA-N 0 0 454.498 2.921 10 0 JFAERN COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN(c4ccc(O)cc4)CC3)CCC(=O)N2)c1 ZINC000012098818 555905677 /nfs/dbraw/zinc/90/56/77/555905677.db2.gz LIWPILJVYXPLAB-VWLOTQADSA-N 0 0 455.530 2.860 10 0 JFAERN CC(C)c1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1 ZINC000015868940 556047605 /nfs/dbraw/zinc/04/76/05/556047605.db2.gz GNQXTNMCOKJUOQ-OAQYLSRUSA-N 0 0 493.695 2.839 10 0 JFAERN Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1 ZINC000008671685 562949580 /nfs/dbraw/zinc/94/95/80/562949580.db2.gz IZVQVRAXNFSMLH-UHFFFAOYSA-N 0 0 452.515 2.750 10 0 JFAERN O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl ZINC000008693941 562954530 /nfs/dbraw/zinc/95/45/30/562954530.db2.gz HIQREEAKPHGFAS-CXAGYDPISA-N 0 0 458.319 2.543 10 0 JFAERN O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl ZINC000008693940 562954531 /nfs/dbraw/zinc/95/45/31/562954531.db2.gz HIQREEAKPHGFAS-SUMWQHHRSA-N 0 0 458.319 2.543 10 0 JFAERN CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)ccc1OCC(=O)N1CCOCC1 ZINC000015152134 563011274 /nfs/dbraw/zinc/01/12/74/563011274.db2.gz YUKFSRGNSCAZJC-QGZVFWFLSA-N 0 0 486.521 2.516 10 0 JFAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(O)C(C)(C)CC[C@H](OC(C)=O)[C@]2(C)[C@H]2Cc3occc3[C@@](C)(O)[C@H]12 ZINC000038944336 563135890 /nfs/dbraw/zinc/13/58/90/563135890.db2.gz ZMDJQZBKCANBDV-GZEDFXFRSA-N 0 0 492.565 2.642 10 0 biogenic,in-vitro JFAERN Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1CCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000064893161 569644738 /nfs/dbraw/zinc/64/47/38/569644738.db2.gz ISVYQZPOFICPQS-UHFFFAOYSA-N 0 0 458.971 2.892 10 0 JFAERN Cc1c2c(c(C)c(C)c1S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)OC(C)(C)C)OC(C)(C)C2 ZINC000071788280 569698391 /nfs/dbraw/zinc/69/83/91/569698391.db2.gz AYAOKTGXFBTYGZ-KRWDZBQOSA-N 0 0 482.647 2.577 10 0 JFAERN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 ZINC000072122245 569699655 /nfs/dbraw/zinc/69/96/55/569699655.db2.gz YANIYERLCVPCBN-FYYLOGMGSA-N 0 0 472.582 2.921 10 0 JFAERN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 ZINC000072122246 569699721 /nfs/dbraw/zinc/69/97/21/569699721.db2.gz YANIYERLCVPCBN-JTHBVZDNSA-N 0 0 472.582 2.921 10 0 JFAERN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)C[C@@H](c1ccco1)c1ccccc1)CC2 ZINC000072153421 569699823 /nfs/dbraw/zinc/69/98/23/569699823.db2.gz KSRHXCHAUWCMCQ-NHCUHLMSSA-N 0 0 484.549 2.762 10 0 JFAERN COCc1nc2c(cnn2-c2ccc(OC)cc2)c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)n1 ZINC000035990356 569744067 /nfs/dbraw/zinc/74/40/67/569744067.db2.gz XUFVZHPQCDYFRG-UHFFFAOYSA-N 0 0 488.548 2.942 10 0 JFAERN CCOC(=O)[C@H](Cc1ccc(CS(=O)(=O)OCC(Cl)(Cl)Cl)cc1)NC(C)=O ZINC000142324467 569867570 /nfs/dbraw/zinc/86/75/70/569867570.db2.gz WYKJUFVHEJOIFY-AWEZNQCLSA-N 0 0 460.763 2.514 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000001203956 194069587 /nfs/dbraw/zinc/06/95/87/194069587.db2.gz DFZGZOKCDXOUHV-FNGUVFISSA-N 0 0 452.507 2.946 10 0 JFAERN COc1cccc([C@H](CC(=O)NC[C@@H]2CCCO2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000004034395 194370777 /nfs/dbraw/zinc/37/07/77/194370777.db2.gz NWLMVIRGUQSZAG-PXNSSMCTSA-N 0 0 462.568 2.717 10 0 JFAERN CCOC(CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2)OCC ZINC000004758253 194395029 /nfs/dbraw/zinc/39/50/29/194395029.db2.gz ZFHZCKNRCLUNII-UHFFFAOYSA-N 0 0 463.394 2.816 10 0 JFAERN CCC(CC)[C@@H](CNC(=O)[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C)N1CCOCC1 ZINC000012868616 195162638 /nfs/dbraw/zinc/16/26/38/195162638.db2.gz HRXRYEUCCJDTDT-DHIUTWEWSA-N 0 0 463.619 2.711 10 0 JFAERN CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1 ZINC000020994339 195263184 /nfs/dbraw/zinc/26/31/84/195263184.db2.gz PRMCMSKTEJQBIM-OAHLLOKOSA-N 0 0 489.550 2.958 10 0 JFAERN CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(OC)c3OC)cc2)c2cccnc21 ZINC000021153109 195284007 /nfs/dbraw/zinc/28/40/07/195284007.db2.gz LWUALULUYOTHGD-UHFFFAOYSA-N 0 0 474.517 2.574 10 0 JFAERN CCCn1c2nn(CC(=O)Nc3ccc(C)cc3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000064581084 195445670 /nfs/dbraw/zinc/44/56/70/195445670.db2.gz NRFDBJVIRGGQJK-KRWDZBQOSA-N 0 0 490.564 2.696 10 0 JFAERN CC(C)(C)CC(=O)N1CCC2(CC1)OC[C@@H](C(=O)NCc1ccco1)N2C(=O)c1ccco1 ZINC000096274630 130006218 /nfs/dbraw/zinc/00/62/18/130006218.db2.gz FIPIDSFXUARCJU-SFHVURJKSA-N 0 0 457.527 2.785 10 0 JFAERN Cc1cccc(C(=O)Nc2cnc(N3CCC([N@H+](C)CCCN4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000096399418 130076874 /nfs/dbraw/zinc/07/68/74/130076874.db2.gz UYIPPFVSKYTRKS-UHFFFAOYSA-N 0 0 495.624 2.963 10 0 JFAERN Cc1ccccc1C(=O)Nc1cnc(N2CCC([N@H+](C)CCCN3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000096399417 130076896 /nfs/dbraw/zinc/07/68/96/130076896.db2.gz BQRSCGVBZVQJKR-UHFFFAOYSA-N 0 0 495.624 2.963 10 0 JFAERN CC(C)C(=O)N1CCc2c(c(C(=O)N3CCC(C(=O)NCCC4=CCCCC4)CC3)nn2C)C1 ZINC000033280406 519475347 /nfs/dbraw/zinc/47/53/47/519475347.db2.gz NYHXGEYSHJXGKE-UHFFFAOYSA-N 0 0 469.630 2.820 10 0 JFAERN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CCc4ccccc43)ccc21 ZINC000020232657 519633238 /nfs/dbraw/zinc/63/32/38/519633238.db2.gz WPYCEESSBFTLHG-OAQYLSRUSA-N 0 0 455.580 2.878 10 0 JFAERN CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CN3CCOC3=O)CC2)[C@H]1OCc1cccnc1 ZINC000014882727 521183972 /nfs/dbraw/zinc/18/39/72/521183972.db2.gz ISCYNMHZMYTFAJ-RPBOFIJWSA-N 0 0 492.576 2.560 10 0 JFAERN CCCn1c2nn(CC(=O)c3ccc(Cl)cc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481526 521640348 /nfs/dbraw/zinc/64/03/48/521640348.db2.gz JJUVGZCYYONJFA-UHFFFAOYSA-N 0 0 481.940 2.895 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)NCC1CCCCC1)CN(C(=O)c1cc(C)n(C)n1)CC2 ZINC000014970150 521788099 /nfs/dbraw/zinc/78/80/99/521788099.db2.gz IPLBAPBUCKXOTD-UHFFFAOYSA-N 0 0 494.639 2.634 10 0 JFAERN COCCn1c(=O)c2c(ncn2CC(=O)c2ccc(Cl)cc2)n(-c2ccc(C)cc2)c1=O ZINC000040416843 522055216 /nfs/dbraw/zinc/05/52/16/522055216.db2.gz HQQHXGNTFOZQKG-UHFFFAOYSA-N 0 0 452.898 2.840 10 0 JFAERN CC[C@@H](C)NC(=O)CCn1c2nn(Cc3ccc(Cl)cc3)c(=O)n2c2ccccc2c1=O ZINC000065306099 522157457 /nfs/dbraw/zinc/15/74/57/522157457.db2.gz GUVHOYFDSSEHAY-OAHLLOKOSA-N 0 0 453.930 2.817 10 0 JFAERN COCCCNC(=O)[C@H]1CN(C(=O)c2cccc(OC)c2)C[C@H]1c1ccc(OC)cc1OC ZINC000036060135 523361819 /nfs/dbraw/zinc/36/18/19/523361819.db2.gz ZTXKFRDLZZBLOC-VXKWHMMOSA-N 0 0 456.539 2.721 10 0 JFAERN CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(Br)cc1 ZINC000021713782 523487241 /nfs/dbraw/zinc/48/72/41/523487241.db2.gz NNJUDYIYHVEBKY-UHFFFAOYSA-N 0 0 482.338 2.829 10 0 JFAERN COCCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036211845 523917150 /nfs/dbraw/zinc/91/71/50/523917150.db2.gz WJIDTBCPYVVYIS-JOCHJYFZSA-N 0 0 455.530 2.548 10 0 JFAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)c3ccccc3)nc1n(CC(C)C)c2=O ZINC000045943517 524000222 /nfs/dbraw/zinc/00/02/22/524000222.db2.gz LSGPYJOGNWWTNA-KRWDZBQOSA-N 0 0 475.549 2.878 10 0 JFAERN COc1ccc(CN(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2cccnc2)cc1 ZINC000038878546 524011815 /nfs/dbraw/zinc/01/18/15/524011815.db2.gz KKRWWRITGCWARS-UHFFFAOYSA-N 0 0 468.535 2.878 10 0 JFAERN COc1ccccc1[C@]1(CC(=O)N2CCN(c3ccccc3Cl)CC2)CC(=O)N(C)C1=O ZINC000014883115 524820876 /nfs/dbraw/zinc/82/08/76/524820876.db2.gz HUHUYPKLLILOCT-XMMPIXPASA-N 0 0 455.942 2.714 10 0 JFAERN C[C@]12C=CC(=O)OC(C)(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000004097793 525342342 /nfs/dbraw/zinc/34/23/42/525342342.db2.gz OZGKITZRRFNYRV-CHALWBKJSA-N 0 0 470.518 2.895 10 0 biogenic,in-vitro JFAERN Cc1ccnc(N2CCC(C(=O)NCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)n1 ZINC000065001893 525663945 /nfs/dbraw/zinc/66/39/45/525663945.db2.gz YRTVCUVYWROEPJ-UHFFFAOYSA-N 0 0 476.547 2.959 10 0 JFAERN O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1 ZINC000021710089 526519521 /nfs/dbraw/zinc/51/95/21/526519521.db2.gz AMQKFLBANBHKDT-RXVVDRJESA-N 0 0 489.569 2.774 10 0 JFAERN O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 ZINC000033269310 526520143 /nfs/dbraw/zinc/52/01/43/526520143.db2.gz KRUVMQTWXDHLFD-PMACEKPBSA-N 0 0 472.611 2.531 10 0 JFAERN O=C(C[C@@H]1NC(=O)c2ccccc21)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 ZINC000014534158 527139449 /nfs/dbraw/zinc/13/94/49/527139449.db2.gz CKXXJJLNXVCTRR-QPPBQGQZSA-N 0 0 476.577 2.845 10 0 JFAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCc1cccnc1 ZINC000009831342 555533480 /nfs/dbraw/zinc/53/34/80/555533480.db2.gz RUQGBVCFACTUSP-UHFFFAOYSA-N 0 0 452.518 2.931 10 0 JFAERN CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2)cc1 ZINC000020585142 555837428 /nfs/dbraw/zinc/83/74/28/555837428.db2.gz BWPCTCMRMLGLCD-QGZVFWFLSA-N 0 0 484.578 2.504 10 0 JFAERN COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN(c4ccc(O)cc4)CC3)CCC(=O)N2)c1 ZINC000012098819 555905749 /nfs/dbraw/zinc/90/57/49/555905749.db2.gz LIWPILJVYXPLAB-RUZDIDTESA-N 0 0 455.530 2.860 10 0 JFAERN C[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)N1CCOCC1 ZINC000019742876 556365084 /nfs/dbraw/zinc/36/50/84/556365084.db2.gz DMLMVJYOVRDRBG-SQJMNOBHSA-N 0 0 464.610 2.724 10 0 JFAERN O=C1NC(=O)[C@]2(N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ncc(Br)cc12 ZINC000000604440 562918621 /nfs/dbraw/zinc/91/86/21/562918621.db2.gz MEGQKDLYZJPTTR-INIZCTEOSA-N 0 0 456.083 2.732 10 0 JFAERN CO[C@H]1CCC[C@H]2C1=C(C(=O)O[C@H](C)OC(=O)OC1CCCCC1)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21 ZINC000003805578 562928577 /nfs/dbraw/zinc/92/85/77/562928577.db2.gz QFEICXCLIGZEJB-CVCROVFCSA-N 0 0 451.516 2.652 10 0 in-man JFAERN CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000036384101 563128402 /nfs/dbraw/zinc/12/84/02/563128402.db2.gz ZDOUKWULYSCXNZ-VVDZRIMGSA-N 0 0 467.566 2.643 10 0 JFAERN COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)NCc1cc2cc(F)ccc2[nH]1 ZINC000055568748 569592052 /nfs/dbraw/zinc/59/20/52/569592052.db2.gz VOLXBTLJFDHCJB-LHXJMTLCSA-N 0 0 450.514 2.836 10 0 JFAERN CC(C)(C)OC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1 ZINC000034677539 569641963 /nfs/dbraw/zinc/64/19/63/569641963.db2.gz LDLGYCYORDPZQP-SFHVURJKSA-N 0 0 450.967 2.874 10 0 JFAERN CO[C@]1(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2O[C@H]1c1cccc(OC(C)=O)c1 ZINC000087492998 569717857 /nfs/dbraw/zinc/71/78/57/569717857.db2.gz SRDLJHUDUPXDKK-ZEQRLZLVSA-N 0 0 486.429 2.685 10 0 JFAERN OC1C(OCc2ccccc2)C(O)C(OCc2ccccc2)C(O)C1OCc1ccccc1 ZINC000094568739 569721473 /nfs/dbraw/zinc/72/14/73/569721473.db2.gz ANCYGABGBWWZKY-UHFFFAOYSA-N 0 0 450.531 2.839 10 0 JFAERN Cc1cc(=O)oc2cc(NC(=O)[C@H]3CCCN3C(=O)CNC(=O)OCc3ccccc3)ccc12 ZINC000096544585 569740791 /nfs/dbraw/zinc/74/07/91/569740791.db2.gz YWOXKKRKNGWXEG-HXUWFJFHSA-N 0 0 463.490 2.957 10 0 JFAERN CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)Nc2nccs2)cn3C2CC2)CC1 ZINC000051364308 569852160 /nfs/dbraw/zinc/85/21/60/569852160.db2.gz VGSXSCSRLSCWLN-UHFFFAOYSA-N 0 0 499.568 2.869 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(O)cc1 ZINC000001080130 194020024 /nfs/dbraw/zinc/02/00/24/194020024.db2.gz ZOPQVKQZJWDVGK-FNGUVFISSA-N 0 0 450.516 2.513 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1OC ZINC000001085338 194021152 /nfs/dbraw/zinc/02/11/52/194021152.db2.gz VTVZUVQMRDUGPF-ZRELAVNMSA-N 0 0 478.526 2.536 10 0 JFAERN O=c1c2ccccc2nnn1CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003259293 194254360 /nfs/dbraw/zinc/25/43/60/194254360.db2.gz YNBAPHAOSODMNN-UHFFFAOYSA-N 0 0 453.487 2.888 10 0 JFAERN CSc1cccc(NC(=O)N[C@H]2CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@@H]3C2)c1 ZINC000003841133 194363186 /nfs/dbraw/zinc/36/31/86/194363186.db2.gz BGEWLTHMAXHTBX-IHPCNDPISA-N 0 0 456.543 2.770 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000020609331 195182411 /nfs/dbraw/zinc/18/24/11/195182411.db2.gz SPBZQSQUUSSEPV-LFVOPCPISA-N 0 0 479.945 2.774 10 0 JFAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Cl)n2-c2oc(N)nc2[C@@H]1c1ccccc1Cl ZINC000020609534 195182688 /nfs/dbraw/zinc/18/26/88/195182688.db2.gz VPPQNEPHEPTJGG-ABPVARSCSA-N 0 0 498.322 2.996 10 0 JFAERN CCCn1c2nn(CC(=O)Nc3ccc(F)cc3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000064581094 195445632 /nfs/dbraw/zinc/44/56/32/195445632.db2.gz YXDUCWQPCCBSED-HNNXBMFYSA-N 0 0 494.527 2.527 10 0 JFAERN COc1cc(/C=C\C(=O)NCCOC(=O)/C=C\c2cc3c(c(OC)c2)OCO3)cc2c1OCO2 ZINC000096503700 130111439 /nfs/dbraw/zinc/11/14/39/130111439.db2.gz LLQHMZTVMORSAI-GLIMQPGKSA-N 0 0 469.446 2.547 10 0 JFAERN CC(C)Cn1c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2c2ccccc2c1=O ZINC000020378308 519490181 /nfs/dbraw/zinc/49/01/81/519490181.db2.gz SUFHIVYUHCHHEG-UHFFFAOYSA-N 0 0 472.593 2.977 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC(C)=O)c(=O)n2[C@H]1c1cccs1 ZINC000033457268 520486605 /nfs/dbraw/zinc/48/66/05/520486605.db2.gz GQKGBTMCBGSNOD-YWFITGJYSA-N 0 0 498.582 2.794 10 0 JFAERN CCCCN1c2ccccc2/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)C1=O ZINC000033498338 520599389 /nfs/dbraw/zinc/59/93/89/520599389.db2.gz MQBWXEUSCWBCOU-FMQUCBEESA-N 0 0 460.515 2.808 10 0 JFAERN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1F)C(=O)[C@H]1CCCCN21 ZINC000064966294 521993669 /nfs/dbraw/zinc/99/36/69/521993669.db2.gz NJRABYPMGKZLBT-LJQANCHMSA-N 0 0 478.521 2.559 10 0 JFAERN COCCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000014878943 523286836 /nfs/dbraw/zinc/28/68/36/523286836.db2.gz UWLBWXUGKQTBSD-VWLOTQADSA-N 0 0 484.984 2.507 10 0 JFAERN COCCCNC(=O)[C@@H]1CN(C(=O)c2cccc(OC)c2)C[C@@H]1c1ccc(OC)cc1OC ZINC000036060129 523352538 /nfs/dbraw/zinc/35/25/38/523352538.db2.gz ZTXKFRDLZZBLOC-FGZHOGPDSA-N 0 0 456.539 2.721 10 0 JFAERN COCCCNC(=O)[C@H]1CN(C(=O)c2cccc(OC)c2)C[C@@H]1c1ccc(OC)cc1OC ZINC000036060131 523361512 /nfs/dbraw/zinc/36/15/12/523361512.db2.gz ZTXKFRDLZZBLOC-YADHBBJMSA-N 0 0 456.539 2.721 10 0 JFAERN COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cccs3)CC2)C1=O ZINC000014994518 523805798 /nfs/dbraw/zinc/80/57/98/523805798.db2.gz UYNWKEFYERDLPC-XMMPIXPASA-N 0 0 473.570 2.848 10 0 JFAERN Cc1cc(C(=O)NC[C@@H]2OC[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](CC(=O)N5CCCC5)[C@H](O)CC[C@H]34)O2)no1 ZINC000004236935 524091923 /nfs/dbraw/zinc/09/19/23/524091923.db2.gz WAPGZXNOXMEVAH-MQKINEABSA-N 0 0 489.613 2.660 10 0 biogenic JFAERN Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc5cccnc5n(C)c4=O)CC3)CC2)c1 ZINC000033259018 524121145 /nfs/dbraw/zinc/12/11/45/524121145.db2.gz JKCWNHPECCPKLX-UHFFFAOYSA-N 0 0 460.582 2.511 10 0 JFAERN COc1cccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](CC(=O)N2CCCC2)CS3)c1 ZINC000033290374 526028939 /nfs/dbraw/zinc/02/89/39/526028939.db2.gz RWCCWXDKJZUTES-KRWDZBQOSA-N 0 0 489.619 2.847 10 0 JFAERN COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000008598489 526198169 /nfs/dbraw/zinc/19/81/69/526198169.db2.gz MALHNDYLOUCFFX-HXUWFJFHSA-N 0 0 481.530 2.668 10 0 JFAERN O=C(CC[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1)N1CCN(c2ccccn2)CC1 ZINC000012298187 526570194 /nfs/dbraw/zinc/57/01/94/526570194.db2.gz CCQMXDYMJPUNSZ-LJQANCHMSA-N 0 0 451.571 2.930 10 0 JFAERN O=C(c1cccc(-n2cccn2)c1)N1CCC([C@@]2(Cc3ccccc3F)NC(=O)NC2=O)CC1 ZINC000014882962 526745515 /nfs/dbraw/zinc/74/55/15/526745515.db2.gz LRWZWVWUVQGGMT-RUZDIDTESA-N 0 0 461.497 2.685 10 0 JFAERN O=C(Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@@H]1CCCc2ccccc21 ZINC000033077248 527351205 /nfs/dbraw/zinc/35/12/05/527351205.db2.gz XCTGCWSVIXVTFU-JOCHJYFZSA-N 0 0 465.575 2.980 10 0 JFAERN O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)NCC1(c2ccccc2)CCOCC1 ZINC000012245547 527368430 /nfs/dbraw/zinc/36/84/30/527368430.db2.gz FMPKCINMAIIHDV-UHFFFAOYSA-N 0 0 462.506 2.729 10 0 JFAERN Nc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000033301893 527556844 /nfs/dbraw/zinc/55/68/44/527556844.db2.gz JTBWSBVNIFRNNU-UHFFFAOYSA-N 0 0 487.969 2.596 10 0 JFAERN O=C([C@H]1CC(=O)N(c2cccc(Cl)c2)C1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000013346326 555376667 /nfs/dbraw/zinc/37/66/67/555376667.db2.gz SSBUOLOCJMJENK-INIZCTEOSA-N 0 0 461.971 2.662 10 0 JFAERN COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl ZINC000009608374 555435670 /nfs/dbraw/zinc/43/56/70/555435670.db2.gz RCXKBZGPQCPSLQ-UHFFFAOYSA-N 0 0 467.931 2.501 10 0 JFAERN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(C)S(=O)(=O)c1ccccc1 ZINC000020219903 555716489 /nfs/dbraw/zinc/71/64/89/555716489.db2.gz MFKGNNMMWVRAKB-UHFFFAOYSA-N 0 0 450.513 2.530 10 0 JFAERN O=C(Cn1cc2ccccc2n1)N1CCc2c(c(C(=O)NCc3nccs3)nn2CC2CC2)C1 ZINC000014533471 555821636 /nfs/dbraw/zinc/82/16/36/555821636.db2.gz ZLGBFSIVNMBQLI-UHFFFAOYSA-N 0 0 475.578 2.614 10 0 JFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@H]3COc4ccccc4C3)c21 ZINC000015729895 555971028 /nfs/dbraw/zinc/97/10/28/555971028.db2.gz DAKHWRMAFLLCDG-MRXNPFEDSA-N 0 0 451.342 2.640 10 0 JFAERN COc1cccc2c1OC[C@H](NS(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)C2 ZINC000015729896 555971037 /nfs/dbraw/zinc/97/10/37/555971037.db2.gz UMYFHIWWJLHJGO-MRXNPFEDSA-N 0 0 481.368 2.649 10 0 JFAERN COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(Cc1ccc3c(c1)OCCO3)CC2 ZINC000023129165 556018583 /nfs/dbraw/zinc/01/85/83/556018583.db2.gz FWPPSSQMYGJBPY-UHFFFAOYSA-N 0 0 493.535 2.756 10 0 JFAERN C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000008234374 560207893 /nfs/dbraw/zinc/20/78/93/560207893.db2.gz IGZXDKCXHICLQE-LSYAKQBXSA-N 0 0 496.685 2.505 10 0 in-vitro JFAERN CN(Cc1cc2c(o1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O)C[C@@H](O)c1cnccn1 ZINC000038481340 563134855 /nfs/dbraw/zinc/13/48/55/563134855.db2.gz UVNZDBIAAXXZFV-OAQYLSRUSA-N 0 0 481.940 2.670 10 0 JFAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(F)c2)[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000067342086 569688462 /nfs/dbraw/zinc/68/84/62/569688462.db2.gz PMTGRIHGNQXNLI-SFTDATJTSA-N 0 0 459.543 2.590 10 0 JFAERN CN1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)NCc2ccccn2)C(=O)C1 ZINC000077267158 569705179 /nfs/dbraw/zinc/70/51/79/569705179.db2.gz UELDVHRIOAQTJV-SFTDATJTSA-N 0 0 450.583 2.857 10 0 JFAERN CC(C)(C)C(=O)N1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N2CCOCC2)C(=O)C1 ZINC000096111590 569732651 /nfs/dbraw/zinc/73/26/51/569732651.db2.gz ADIURNOPVYXTKP-VXKWHMMOSA-N 0 0 499.652 2.948 10 0 JFAERN O=C(NCc1ccco1)[C@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccco1 ZINC000096210110 569737996 /nfs/dbraw/zinc/73/79/96/569737996.db2.gz YDAXFNOQUKWFLK-HXUWFJFHSA-N 0 0 481.480 2.802 10 0 JFAERN COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1OC ZINC000097964596 569747968 /nfs/dbraw/zinc/74/79/68/569747968.db2.gz BQPRUULXSANZIM-SZBRSHHCSA-N 0 0 482.964 2.998 10 0 JFAERN COCCCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)Cc2ccccc2)CC1 ZINC000036212055 569757144 /nfs/dbraw/zinc/75/71/44/569757144.db2.gz HBGXTKWYTCKBPU-RUZDIDTESA-N 0 0 465.594 2.727 10 0 JFAERN CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)cc21 ZINC000040450235 569828128 /nfs/dbraw/zinc/82/81/28/569828128.db2.gz QQNGORSMMJKMLO-UHFFFAOYSA-N 0 0 483.359 2.977 10 0 JFAERN C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000205436544 569873997 /nfs/dbraw/zinc/87/39/97/569873997.db2.gz ZYCAGKYWXRKLSN-ATDIWHHSSA-N 0 0 472.578 2.903 10 0 JFAERN CCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000245189554 570054653 /nfs/dbraw/zinc/05/46/53/570054653.db2.gz RCZQSSJNWDASJZ-PTEPMYCGSA-N 0 0 455.507 2.869 10 0 JFAERN COc1cccc([C@@H](CC(=O)NC[C@@H]2CCCO2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000004034396 194370794 /nfs/dbraw/zinc/37/07/94/194370794.db2.gz NWLMVIRGUQSZAG-FXAWDEMLSA-N 0 0 462.568 2.717 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1 ZINC000004035800 194371631 /nfs/dbraw/zinc/37/16/31/194371631.db2.gz RZFCFNKCEHOXSQ-UEGCWBBNSA-N 0 0 481.593 2.888 10 0 JFAERN CCC(CC)[C@@H](CNC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C)N1CCOCC1 ZINC000012868597 195162519 /nfs/dbraw/zinc/16/25/19/195162519.db2.gz HRXRYEUCCJDTDT-PKTZIBPZSA-N 0 0 463.619 2.711 10 0 JFAERN CCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020609437 195182426 /nfs/dbraw/zinc/18/24/26/195182426.db2.gz OWMDKYBJNLVVCG-HXUWFJFHSA-N 0 0 465.300 2.628 10 0 JFAERN CCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020609436 195182432 /nfs/dbraw/zinc/18/24/32/195182432.db2.gz OWMDKYBJNLVVCG-FQEVSTJZSA-N 0 0 465.300 2.628 10 0 JFAERN Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12 ZINC000020757339 195216180 /nfs/dbraw/zinc/21/61/80/195216180.db2.gz KSTZYQDZEJKOLO-UHFFFAOYSA-N 0 0 493.511 2.812 10 0 JFAERN O=C(NCc1cccnc1)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1 ZINC000021533479 195310287 /nfs/dbraw/zinc/31/02/87/195310287.db2.gz SEVQBUQQBMNCOU-UHFFFAOYSA-N 0 0 470.533 2.536 10 0 JFAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCc1ccccc1)Nc1cc(F)ccc1F ZINC000064580807 195445358 /nfs/dbraw/zinc/44/53/58/195445358.db2.gz QCUDWJULKOZJAA-UHFFFAOYSA-N 0 0 475.455 2.971 10 0 JFAERN CCCn1c2nn(CC(=O)Nc3ccccc3C)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000064581096 195445682 /nfs/dbraw/zinc/44/56/82/195445682.db2.gz LNQUQJXUQJQUEV-KRWDZBQOSA-N 0 0 490.564 2.696 10 0 JFAERN CCCn1c2nn(CC(=O)Nc3ccccc3)c(=O)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000064581142 195445885 /nfs/dbraw/zinc/44/58/85/195445885.db2.gz LTIFOQOEFNOULE-UHFFFAOYSA-N 0 0 488.548 2.532 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000059386201 195398638 /nfs/dbraw/zinc/39/86/38/195398638.db2.gz XEGKJKQLAIBKJX-YMFQVDJJSA-N 0 0 450.516 2.513 10 0 JFAERN CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C\c3ccncc3)sc2=N1 ZINC000016637516 519894036 /nfs/dbraw/zinc/89/40/36/519894036.db2.gz DCMGAGYIDOWMQE-XOYGFPHKSA-N 0 0 493.585 2.991 10 0 JFAERN CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)Cc1nonc1C)CC2 ZINC000012198568 520588885 /nfs/dbraw/zinc/58/88/85/520588885.db2.gz LCEMNJYHOTTXFR-RPWUZVMVSA-N 0 0 475.549 2.766 10 0 JFAERN CCN(Cc1ccccc1)C(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000064954476 521371401 /nfs/dbraw/zinc/37/14/01/521371401.db2.gz GOSNWCQEQXCMCY-AREMUKBSSA-N 0 0 463.582 2.981 10 0 JFAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@@H](c1ccccc1)SC=2C(=O)OCC ZINC000020167928 521405944 /nfs/dbraw/zinc/40/59/44/521405944.db2.gz ABZAXMFOVKMAKI-WQEMPZKUSA-N 0 0 476.554 2.875 10 0 JFAERN CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(F)cc1)N(CCc1ccco1)C2=O ZINC000021879589 521458252 /nfs/dbraw/zinc/45/82/52/521458252.db2.gz ROXHXPDGKRODER-XMMPIXPASA-N 0 0 468.485 2.566 10 0 JFAERN CCOc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2csc3ccccc32)CC1 ZINC000042750269 521570661 /nfs/dbraw/zinc/57/06/61/521570661.db2.gz MAOMXVNRVLMJHV-UHFFFAOYSA-N 0 0 466.606 2.995 10 0 JFAERN CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(C(=O)c1snnc1C)CC2 ZINC000014741719 521605105 /nfs/dbraw/zinc/60/51/05/521605105.db2.gz YUGFTUOPHAYXOC-UHFFFAOYSA-N 0 0 455.540 2.670 10 0 JFAERN COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(Cc1cccc3c1OCO3)CC2 ZINC000014977952 521775022 /nfs/dbraw/zinc/77/50/22/521775022.db2.gz KODOMEOLHKYJDJ-UHFFFAOYSA-N 0 0 488.540 2.968 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCCC1)CN(C(=O)c1csnn1)CC2 ZINC000012279370 521788883 /nfs/dbraw/zinc/78/88/83/521788883.db2.gz INXXSQKJTLPZQS-UHFFFAOYSA-N 0 0 484.625 2.540 10 0 JFAERN COc1cc(/C=C2\SC(=N)N(c3nonc3NC(C)=O)C2=O)c(Cl)cc1OC(C)=O ZINC000034848795 521972427 /nfs/dbraw/zinc/97/24/27/521972427.db2.gz PSYFQZDSOHMIHD-JGAHDYESSA-N 0 0 451.848 2.671 10 0 JFAERN CO[C@@]1(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2O[C@@H]1c1cccc(OC(C)=O)c1 ZINC000087492999 523818216 /nfs/dbraw/zinc/81/82/16/523818216.db2.gz SRDLJHUDUPXDKK-DNQXCXABSA-N 0 0 486.429 2.685 10 0 JFAERN COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1Cl ZINC000040478076 524530623 /nfs/dbraw/zinc/53/06/23/524530623.db2.gz ZWSLVDCHLPNNNL-UHFFFAOYSA-N 0 0 460.828 2.615 10 0 JFAERN Cc1cccc(N2CCN(C(=O)Cn3cc(NC(=O)CSc4ccccc4)cn3)CC2)n1 ZINC000014993791 524548299 /nfs/dbraw/zinc/54/82/99/524548299.db2.gz CLBSZDUHWXHKAA-UHFFFAOYSA-N 0 0 450.568 2.666 10 0 JFAERN Cc1ccc(Cn2c3nn(CC(=O)Nc4cccc(F)c4)c(=O)n3c3ccccc3c2=O)cc1 ZINC000045921873 524770303 /nfs/dbraw/zinc/77/03/03/524770303.db2.gz UYAKSESFTWWTHT-UHFFFAOYSA-N 0 0 457.465 2.945 10 0 JFAERN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N[C@@H]2CCCC[C@@H]2C)C1 ZINC000020356781 524887768 /nfs/dbraw/zinc/88/77/68/524887768.db2.gz TYTKPZXMWDJDPH-LSTDLKDCSA-N 0 0 463.600 2.956 10 0 JFAERN COc1cccc(CCC(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)c1 ZINC000019836164 525878926 /nfs/dbraw/zinc/87/89/26/525878926.db2.gz YLRKSJMLYSXHJW-UHFFFAOYSA-N 0 0 451.567 2.713 10 0 JFAERN COc1cccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC(=O)N2CCCC2)CS3)c1 ZINC000033290373 526028908 /nfs/dbraw/zinc/02/89/08/526028908.db2.gz RWCCWXDKJZUTES-QGZVFWFLSA-N 0 0 489.619 2.847 10 0 JFAERN CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1 ZINC000020326986 526131885 /nfs/dbraw/zinc/13/18/85/526131885.db2.gz OLPVERSJLXHAIU-AWEZNQCLSA-N 0 0 461.565 2.893 10 0 JFAERN O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1 ZINC000021710086 526518765 /nfs/dbraw/zinc/51/87/65/526518765.db2.gz AMQKFLBANBHKDT-NQIIRXRSSA-N 0 0 489.569 2.774 10 0 JFAERN O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 ZINC000033269309 526599381 /nfs/dbraw/zinc/59/93/81/526599381.db2.gz KRUVMQTWXDHLFD-WOJBJXKFSA-N 0 0 472.611 2.531 10 0 JFAERN O=C(c1ccc(-n2cccn2)cc1)N1CCN(CCOc2cccc(CN3CCOCC3)c2)CC1 ZINC000020452901 526656243 /nfs/dbraw/zinc/65/62/43/526656243.db2.gz FQWMSTVAGKHXNU-UHFFFAOYSA-N 0 0 475.593 2.541 10 0 JFAERN NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000004574686 526993816 /nfs/dbraw/zinc/99/38/16/526993816.db2.gz VGFYVYCBFDMSRV-QHCPKHFHSA-N 0 0 461.518 2.705 10 0 JFAERN Cn1c2nn(CC(=O)c3ccc(Cl)cc3)c(=O)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000035481590 527127237 /nfs/dbraw/zinc/12/72/37/527127237.db2.gz CSOWSBVIQKQLLE-UHFFFAOYSA-N 0 0 479.924 2.557 10 0 JFAERN O=C(Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@H]1CCCc2ccccc21 ZINC000033077249 527351026 /nfs/dbraw/zinc/35/10/26/527351026.db2.gz XCTGCWSVIXVTFU-QFIPXVFZSA-N 0 0 465.575 2.980 10 0 JFAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC3CCCC3)c21 ZINC000002461308 554223326 /nfs/dbraw/zinc/22/33/26/554223326.db2.gz NNBQOCGFUBNYOT-UHFFFAOYSA-N 0 0 457.390 2.971 10 0 JFAERN CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cnccn4)[C@H]2C(=O)N3)cc1 ZINC000008296488 554564755 /nfs/dbraw/zinc/56/47/55/554564755.db2.gz ACFRBQGHXVLMJD-FPOVZHCZSA-N 0 0 459.531 2.831 10 0 biogenic JFAERN CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)CC1 ZINC000009429362 555196181 /nfs/dbraw/zinc/19/61/81/555196181.db2.gz URQCRBPORXNHMR-QGZVFWFLSA-N 0 0 461.628 2.937 10 0 JFAERN C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000013543605 555489500 /nfs/dbraw/zinc/48/95/00/555489500.db2.gz UPEZCKBFRMILAV-IOOUKINDSA-N 0 0 464.643 2.739 10 0 JFAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1 ZINC000020220442 555716810 /nfs/dbraw/zinc/71/68/10/555716810.db2.gz QDLXQSZENZBDTJ-AAGJOFLKSA-N 0 0 484.295 2.606 10 0 JFAERN COC(=O)c1sc2nc(CN3CCN(CCO)CC3)ccc2c1NC(=O)c1ccc(C)s1 ZINC000020351565 555780002 /nfs/dbraw/zinc/78/00/02/555780002.db2.gz IWAZYMWWWCFAIV-UHFFFAOYSA-N 0 0 474.608 2.815 10 0 JFAERN O=C(C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ncccn2)CC1 ZINC000012149319 555921262 /nfs/dbraw/zinc/92/12/62/555921262.db2.gz HZKWQTCBSNKIMP-VWLOTQADSA-N 0 0 481.984 2.808 10 0 JFAERN CCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2cccc(OC)c2)CC1 ZINC000023450945 556065695 /nfs/dbraw/zinc/06/56/95/556065695.db2.gz KDVQKVQTTDXOJA-UHFFFAOYSA-N 0 0 470.551 2.716 10 0 JFAERN C[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)N1CCOCC1 ZINC000019742874 556365210 /nfs/dbraw/zinc/36/52/10/556365210.db2.gz DMLMVJYOVRDRBG-PXDATVDWSA-N 0 0 464.610 2.724 10 0 JFAERN O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)NC[C@@H]1CCCO1)NCc1ccccc1 ZINC000008670688 562949187 /nfs/dbraw/zinc/94/91/87/562949187.db2.gz KAGVUCBIIIEDGM-FQEVSTJZSA-N 0 0 494.617 2.880 10 0 JFAERN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000077291909 569705615 /nfs/dbraw/zinc/70/56/15/569705615.db2.gz MRCKOKWQDZYFLT-RWKWUWFSSA-N 0 0 452.588 2.751 10 0 in-vitro JFAERN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000077291906 569705620 /nfs/dbraw/zinc/70/56/20/569705620.db2.gz MRCKOKWQDZYFLT-YIHINTGPSA-N 0 0 452.588 2.751 10 0 in-vitro JFAERN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000077319316 569705948 /nfs/dbraw/zinc/70/59/48/569705948.db2.gz QGAODEALOJFHBD-NHOVEWACSA-N 0 0 450.572 2.795 10 0 in-vitro JFAERN CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](N=[N+]=[N-])[C@H]2O1 ZINC000048546834 569846415 /nfs/dbraw/zinc/84/64/15/569846415.db2.gz PCGSPGYJZNJOTC-NLRWUALESA-N 0 0 464.351 2.894 10 0 JFAERN COC(=O)[C@H](Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1 ZINC000048552343 569846610 /nfs/dbraw/zinc/84/66/10/569846610.db2.gz IYPMXPRRRQWMRQ-OAHLLOKOSA-N 0 0 486.322 2.842 10 0 JFAERN CCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000245189553 570054677 /nfs/dbraw/zinc/05/46/77/570054677.db2.gz RCZQSSJNWDASJZ-MSIQWTOJSA-N 0 0 455.507 2.869 10 0 JFAERN CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2cc(OC)cc(OC)c2)C1 ZINC000004150063 291482949 /nfs/dbraw/zinc/48/29/49/291482949.db2.gz BPZXURIUMTYEFD-JKSUJKDBSA-N 0 0 490.582 2.668 10 0 JFAERN COC(CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1)OC ZINC000002956581 194179803 /nfs/dbraw/zinc/17/98/03/194179803.db2.gz VEMNNBRIFDDIOM-UHFFFAOYSA-N 0 0 476.580 2.593 10 0 JFAERN COc1cccc([C@H](CC(=O)NC[C@H]2CCCO2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000004034397 194371037 /nfs/dbraw/zinc/37/10/37/194371037.db2.gz NWLMVIRGUQSZAG-XLIONFOSSA-N 0 0 462.568 2.717 10 0 JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1 ZINC000004077239 194375085 /nfs/dbraw/zinc/37/50/85/194375085.db2.gz QTZCWHXTHJQDTO-GMVNDKALSA-N 0 0 479.577 2.642 10 0 JFAERN O=C(N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1)N1CCOCC1 ZINC000004236368 194385673 /nfs/dbraw/zinc/38/56/73/194385673.db2.gz KGCMJVLFMDQMQZ-MOPGFXCFSA-N 0 0 458.515 2.751 10 0 JFAERN CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)CC1 ZINC000009429364 194772193 /nfs/dbraw/zinc/77/21/93/194772193.db2.gz URQCRBPORXNHMR-KRWDZBQOSA-N 0 0 461.628 2.937 10 0 JFAERN Cc1oc(-c2cccs2)nc1CNC(=O)C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1 ZINC000012707292 195093279 /nfs/dbraw/zinc/09/32/79/195093279.db2.gz VLQDYFFHIKYICS-HXUWFJFHSA-N 0 0 450.564 2.686 10 0 JFAERN COc1cccc(C[C@H](C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905981 195244968 /nfs/dbraw/zinc/24/49/68/195244968.db2.gz KWPIJADYGSQLQK-HYBUGGRVSA-N 0 0 483.609 2.931 10 0 JFAERN CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1 ZINC000020994342 195263022 /nfs/dbraw/zinc/26/30/22/195263022.db2.gz PRMCMSKTEJQBIM-HNNXBMFYSA-N 0 0 489.550 2.958 10 0 JFAERN COc1ccc2c(c1)C[C@H](NS(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)CO2 ZINC000021152892 195283995 /nfs/dbraw/zinc/28/39/95/195283995.db2.gz KJLURUZEJKOCNT-INIZCTEOSA-N 0 0 481.368 2.649 10 0 JFAERN COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000021712785 195319924 /nfs/dbraw/zinc/31/99/24/195319924.db2.gz MZUTWTYXSWRAMI-QHCPKHFHSA-N 0 0 485.606 2.733 10 0 JFAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCCOC(C)C)cc1C ZINC000064580718 195444881 /nfs/dbraw/zinc/44/48/81/195444881.db2.gz KYBZPQLDOPUCDJ-UHFFFAOYSA-N 0 0 463.538 2.882 10 0 JFAERN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1 ZINC000039166845 519756764 /nfs/dbraw/zinc/75/67/64/519756764.db2.gz ZAUYNTYUSYJZRN-RTJMFUJLSA-N 0 0 486.517 2.940 10 0 in-vitro JFAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O ZINC000014994139 519902107 /nfs/dbraw/zinc/90/21/07/519902107.db2.gz VGKHEEKFRZNTIY-UHFFFAOYSA-N 0 0 464.591 2.666 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1cccs1 ZINC000033417519 520481918 /nfs/dbraw/zinc/48/19/18/520481918.db2.gz JXWUEZZHLNFJRP-CYEGBWLXSA-N 0 0 468.556 2.897 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000033934136 520483439 /nfs/dbraw/zinc/48/34/39/520483439.db2.gz STTWCMZYUSPJSH-SRKIZSPNSA-N 0 0 466.515 2.625 10 0 JFAERN CCOC(=O)C1CCN(C(=O)Cn2c3ccsc3c(=O)n(Cc3ccc(C)c(C)c3)c2=O)CC1 ZINC000067695033 520563292 /nfs/dbraw/zinc/56/32/92/520563292.db2.gz MOLMEAHDGZDDCP-UHFFFAOYSA-N 0 0 483.590 2.692 10 0 JFAERN CCOC(=O)[C@H]1CCCCN1Cn1nc2n(c1=S)c1ccccc1c(=O)n2CCCOC ZINC000012522769 521286234 /nfs/dbraw/zinc/28/62/34/521286234.db2.gz YEXXUKIPXSMXDM-GOSISDBHSA-N 0 0 459.572 2.592 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCCC1)CN(C(=O)c1cnc(C)cn1)CC2 ZINC000014888165 521789049 /nfs/dbraw/zinc/78/90/49/521789049.db2.gz UDFFRTSOOVWBEB-UHFFFAOYSA-N 0 0 492.623 2.786 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)NC1CC1)CN(C(=O)c1cc(-c3ccccc3)no1)CC2 ZINC000014993971 521790380 /nfs/dbraw/zinc/79/03/80/521790380.db2.gz SDBUWPMGQRRENQ-UHFFFAOYSA-N 0 0 487.559 2.829 10 0 JFAERN COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 ZINC000014748687 523800079 /nfs/dbraw/zinc/80/00/79/523800079.db2.gz WMDXGTIFFMNIPY-UHFFFAOYSA-N 0 0 487.604 2.986 10 0 JFAERN COc1ccc(CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(OC)c1 ZINC000033251896 523967030 /nfs/dbraw/zinc/96/70/30/523967030.db2.gz QAFCNRWWTGDKMM-HXUWFJFHSA-N 0 0 450.532 2.745 10 0 JFAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(Cc3cccc(C(F)(F)F)c3)nc1n(C)c2=O ZINC000045943710 524000328 /nfs/dbraw/zinc/00/03/28/524000328.db2.gz MFGUQAJABTWMJM-ZDUSSCGKSA-N 0 0 473.455 2.943 10 0 JFAERN COc1ccc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000048512768 524470303 /nfs/dbraw/zinc/47/03/03/524470303.db2.gz FKLYXQGLKUSKAP-FQEVSTJZSA-N 0 0 452.471 2.635 10 0 JFAERN Cc1ccc(S(=O)(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2N)cc1C ZINC000033301929 525632431 /nfs/dbraw/zinc/63/24/31/525632431.db2.gz YVLVJHHKGYVMBM-UHFFFAOYSA-N 0 0 481.578 2.559 10 0 JFAERN Cc1nonc1N1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000012281402 526703291 /nfs/dbraw/zinc/70/32/91/526703291.db2.gz BFOMGTSVZYCVJY-XMMPIXPASA-N 0 0 485.972 2.710 10 0 JFAERN CCOC(=O)c1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@H](c1cccs1)SC=2C(=O)OCC ZINC000020167958 555678380 /nfs/dbraw/zinc/67/83/80/555678380.db2.gz GSKSQWKPPDMOOL-YLZCUGDYSA-N 0 0 488.612 2.998 10 0 JFAERN Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCCN4CCOCC4)Cc4ccco4)c3c2c1 ZINC000020322030 555770728 /nfs/dbraw/zinc/77/07/28/555770728.db2.gz BEFRGYSANPGLGJ-UHFFFAOYSA-N 0 0 464.522 2.795 10 0 JFAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5C[C@@H](C)O[C@@H](C)C5)C4)c3C2=O)n1 ZINC000018037669 556278359 /nfs/dbraw/zinc/27/83/59/556278359.db2.gz WIXXABGRNRNDDX-HBMCJLEFSA-N 0 0 493.608 2.648 10 0 JFAERN C[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)N1CCOCC1 ZINC000019742878 556364902 /nfs/dbraw/zinc/36/49/02/556364902.db2.gz DMLMVJYOVRDRBG-BWKNWUBXSA-N 0 0 464.610 2.724 10 0 JFAERN C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000038403545 563134381 /nfs/dbraw/zinc/13/43/81/563134381.db2.gz JNGZXGGOCLZBFB-CPJLOUKISA-N 0 0 490.510 2.968 10 0 JFAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000067342091 569688523 /nfs/dbraw/zinc/68/85/23/569688523.db2.gz PMTGRIHGNQXNLI-LEWJYISDSA-N 0 0 459.543 2.590 10 0 JFAERN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)C[C@@H](c1ccco1)c1ccccc1)CC2 ZINC000072153422 569699839 /nfs/dbraw/zinc/69/98/39/569699839.db2.gz KSRHXCHAUWCMCQ-RTWAWAEBSA-N 0 0 484.549 2.762 10 0 JFAERN CO[C@]1(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2O[C@@H]1c1cccc(OC(C)=O)c1 ZINC000087492997 569717877 /nfs/dbraw/zinc/71/78/77/569717877.db2.gz SRDLJHUDUPXDKK-RPWUZVMVSA-N 0 0 486.429 2.685 10 0 JFAERN O=C(c1ccccc1)N1[C@@H](C(=O)N2CCOCC2)COC12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000035986678 569742966 /nfs/dbraw/zinc/74/29/66/569742966.db2.gz JNBIISLJYMDOEL-JOCHJYFZSA-N 0 0 497.979 2.672 10 0 JFAERN CCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1cccc(F)c1 ZINC000035989925 569743878 /nfs/dbraw/zinc/74/38/78/569743878.db2.gz HMFJBGUHSNGNQO-OAQYLSRUSA-N 0 0 471.504 2.965 10 0 JFAERN COCCN(C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1F ZINC000037609916 569799149 /nfs/dbraw/zinc/79/91/49/569799149.db2.gz WGTKUPSFHNLMRQ-IBGZPJMESA-N 0 0 464.921 2.874 10 0 JFAERN CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1 ZINC000003841071 194363329 /nfs/dbraw/zinc/36/33/29/194363329.db2.gz HLVDDXKTTVELAT-MVAUCRKUSA-N 0 0 461.584 2.817 10 0 biogenic JFAERN COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1 ZINC000004035801 194371883 /nfs/dbraw/zinc/37/18/83/194371883.db2.gz RZFCFNKCEHOXSQ-HKJCIFCPSA-N 0 0 481.593 2.888 10 0 JFAERN COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1 ZINC000004077560 194375082 /nfs/dbraw/zinc/37/50/82/194375082.db2.gz GPWISGLFPYRAQW-HSZRJFAPSA-N 0 0 489.594 2.945 10 0 JFAERN COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)CSC)C[C@@H]1C(=O)N2 ZINC000004236075 194385417 /nfs/dbraw/zinc/38/54/17/194385417.db2.gz MKQYLHYLVVHKRW-GOSISDBHSA-N 0 0 459.955 2.984 10 0 biogenic JFAERN COc1ccc(Br)cc1CNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000009287792 194662779 /nfs/dbraw/zinc/66/27/79/194662779.db2.gz OBDJCNMPLKLFTI-ZDUSSCGKSA-N 0 0 494.415 2.969 10 0 JFAERN CCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccccc2F)S1 ZINC000020609506 195182739 /nfs/dbraw/zinc/18/27/39/195182739.db2.gz ZOPGXVBQPJJSQT-FFXXTYGZSA-N 0 0 498.507 2.764 10 0 JFAERN COc1cccc(C[C@@H](C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905983 195245000 /nfs/dbraw/zinc/24/50/00/195245000.db2.gz KWPIJADYGSQLQK-RDPSFJRHSA-N 0 0 483.609 2.931 10 0 JFAERN CC1(C)C[C@H](C(=O)NCCCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2)CCO1 ZINC000020909019 195245909 /nfs/dbraw/zinc/24/59/09/195245909.db2.gz CMEYYNLYCSKNRN-JOCHJYFZSA-N 0 0 467.614 2.889 10 0 JFAERN CC1(C)C[C@@H](C(=O)NCCCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2)CCO1 ZINC000020909014 195246044 /nfs/dbraw/zinc/24/60/44/195246044.db2.gz CMEYYNLYCSKNRN-QFIPXVFZSA-N 0 0 467.614 2.889 10 0 JFAERN Cc1ccc(Cn2c3nn(CC(=O)Nc4ccccc4F)c(=O)n3c3ccccc3c2=O)cc1 ZINC000064580781 195445175 /nfs/dbraw/zinc/44/51/75/195445175.db2.gz SQXWMIABSLBTGT-UHFFFAOYSA-N 0 0 457.465 2.945 10 0 JFAERN COc1cc(/C=C/C(=O)OCCNC(=O)/C=C\c2cc3c(c(OC)c2)OCO3)cc2c1OCO2 ZINC000096503701 130111530 /nfs/dbraw/zinc/11/15/30/130111530.db2.gz LLQHMZTVMORSAI-CIIODKQPSA-N 0 0 469.446 2.547 10 0 JFAERN CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@@H]1C[C@H](O)CC(=O)O1 ZINC000045329758 519865668 /nfs/dbraw/zinc/86/56/68/519865668.db2.gz SOEGVMSNJOCVHT-ZRNVIFCMSA-N 0 0 463.531 2.882 10 0 JFAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000033934135 520483323 /nfs/dbraw/zinc/48/33/23/520483323.db2.gz STTWCMZYUSPJSH-PRWBYUBPSA-N 0 0 466.515 2.625 10 0 JFAERN CCOC(=O)C1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000014889396 520562819 /nfs/dbraw/zinc/56/28/19/520562819.db2.gz IIWREGJDOXDZBC-VWLOTQADSA-N 0 0 458.530 2.957 10 0 JFAERN CCOc1cc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OC(C)=O ZINC000023184868 520648602 /nfs/dbraw/zinc/64/86/02/520648602.db2.gz LWDBMUCDIDFULC-NDENLUEZSA-N 0 0 465.487 2.615 10 0 JFAERN CCOC(=O)CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCc2ccccc2)=C1C ZINC000020167617 520775546 /nfs/dbraw/zinc/77/55/46/520775546.db2.gz GZWSBXMJZISMFP-SANMLTNESA-N 0 0 473.485 2.946 10 0 JFAERN CC1CCN(c2c(=O)c(=O)c2NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)CC1 ZINC000020418527 521036032 /nfs/dbraw/zinc/03/60/32/521036032.db2.gz LYJCSSFIHLUADI-UHFFFAOYSA-N 0 0 467.566 2.782 10 0 JFAERN CCOC(=O)c1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@H](c1cccs1)SC=2C(=O)OC ZINC000020167952 521406828 /nfs/dbraw/zinc/40/68/28/521406828.db2.gz CXHKTGCELLBZNB-JICACKBISA-N 0 0 474.585 2.608 10 0 JFAERN CCCn1c2nn(CC(=O)Nc3ccccc3CC)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481429 521640689 /nfs/dbraw/zinc/64/06/89/521640689.db2.gz AFJHFEWWGZXAMC-UHFFFAOYSA-N 0 0 490.564 2.560 10 0 JFAERN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1F)C(=O)[C@@H]1CCCCN21 ZINC000064966295 521994253 /nfs/dbraw/zinc/99/42/53/521994253.db2.gz NJRABYPMGKZLBT-IBGZPJMESA-N 0 0 478.521 2.559 10 0 JFAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1 ZINC000020220443 522901875 /nfs/dbraw/zinc/90/18/75/522901875.db2.gz QDLXQSZENZBDTJ-KMPOOHAWSA-N 0 0 484.295 2.606 10 0 JFAERN COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)C4CCC4)C(C)C)CC3)nn2)cc1 ZINC000036065236 523134537 /nfs/dbraw/zinc/13/45/37/523134537.db2.gz SDFLMWJGLGIZSE-UHFFFAOYSA-N 0 0 451.571 2.838 10 0 JFAERN COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)[C@@H]2Cc4ccccc4O2)C3)cc1 ZINC000014535333 523987498 /nfs/dbraw/zinc/98/74/98/523987498.db2.gz DZCHHGOVPAIBGU-VWLOTQADSA-N 0 0 486.572 2.915 10 0 JFAERN COc1ccc(S(=O)(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1 ZINC000016532710 525045147 /nfs/dbraw/zinc/04/51/47/525045147.db2.gz KDRZPMGXYAUTBQ-UHFFFAOYSA-N 0 0 498.580 2.799 10 0 JFAERN COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cn2cc4ccccc4n2)C3)c1 ZINC000014539308 526112648 /nfs/dbraw/zinc/11/26/48/526112648.db2.gz OBTVNCSOIPSKBG-UHFFFAOYSA-N 0 0 484.560 2.767 10 0 JFAERN Cc1ccc2[nH]cc(CCNC(=O)c3cc4n(n3)C[C@@](C)(C(=O)NCc3ccccc3)N(C)C4=O)c2c1 ZINC000021878147 526115121 /nfs/dbraw/zinc/11/51/21/526115121.db2.gz ZKYAXFROYQHKGU-NDEPHWFRSA-N 0 0 498.587 2.806 10 0 JFAERN O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCc2ccccc21 ZINC000085645249 526474118 /nfs/dbraw/zinc/47/41/18/526474118.db2.gz CKXUYJHTDMUXRA-UHFFFAOYSA-N 0 0 453.568 2.975 10 0 JFAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC1CCCC1 ZINC000008661637 526537376 /nfs/dbraw/zinc/53/73/76/526537376.db2.gz SWBIQQWATNVPFK-UHFFFAOYSA-N 0 0 469.401 2.971 10 0 JFAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NC[C@@H]1CCCO1 ZINC000023643421 526666138 /nfs/dbraw/zinc/66/61/38/526666138.db2.gz XXXFKDXQESQXBK-KRWDZBQOSA-N 0 0 465.941 2.974 10 0 JFAERN Cc1nonc1N1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000012281401 526703000 /nfs/dbraw/zinc/70/30/00/526703000.db2.gz BFOMGTSVZYCVJY-DEOSSOPVSA-N 0 0 485.972 2.710 10 0 JFAERN O=C(NCc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21 ZINC000008636478 526737107 /nfs/dbraw/zinc/73/71/07/526737107.db2.gz IFIOWBUNZJWXMY-XCDZQEORSA-N 0 0 481.496 2.895 10 0 biogenic JFAERN Cc1oc(-c2ccccc2NS(=O)(=O)N(C)C)nc1CNC(=O)[C@@H]1CC(=O)OC12CCCCC2 ZINC000014977227 526742750 /nfs/dbraw/zinc/74/27/50/526742750.db2.gz KBBKWOIFRSPNEY-KRWDZBQOSA-N 0 0 490.582 2.751 10 0 JFAERN O=C(c1nn(Cc2ccccc2)c2c1CN(Cc1ccc3c(c1)CCO3)CC2)N1CCOCC1 ZINC000014754595 526927239 /nfs/dbraw/zinc/92/72/39/526927239.db2.gz RBJKEXPSLJTDQF-UHFFFAOYSA-N 0 0 458.562 2.897 10 0 JFAERN O=C(C[C@@H]1CSc2ccc(S(=O)(=O)NC3CCCCC3)cc2NC1=O)N1CCCC1 ZINC000033290327 527134707 /nfs/dbraw/zinc/13/47/07/527134707.db2.gz AKTQIAFJBPUTJD-OAHLLOKOSA-N 0 0 451.614 2.971 10 0 JFAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCC1)CN(C(=O)Cc1ccccc1F)CC2 ZINC000012131501 555911955 /nfs/dbraw/zinc/91/19/55/555911955.db2.gz FTOHYGILYLRSSJ-UHFFFAOYSA-N 0 0 480.583 2.976 10 0 JFAERN O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1 ZINC000001541335 562920860 /nfs/dbraw/zinc/92/08/60/562920860.db2.gz LYXKFNHUJJDTIA-UHFFFAOYSA-N 0 0 491.997 2.858 10 0 JFAERN O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl ZINC000008693939 562954540 /nfs/dbraw/zinc/95/45/40/562954540.db2.gz HIQREEAKPHGFAS-GUYCJALGSA-N 0 0 458.319 2.543 10 0 JFAERN COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1 ZINC000013118925 562961401 /nfs/dbraw/zinc/96/14/01/562961401.db2.gz XXLGQGKZCGPUCJ-VHXPQNKSSA-N 0 0 489.619 2.861 10 0 JFAERN CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000014623322 563006079 /nfs/dbraw/zinc/00/60/79/563006079.db2.gz WKEUVKFCAVDQCT-SFHVURJKSA-N 0 0 499.612 2.750 10 0 JFAERN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1 ZINC000014850029 563006431 /nfs/dbraw/zinc/00/64/31/563006431.db2.gz VAMCQLMIOFWYCW-UHFFFAOYSA-N 0 0 475.976 2.899 10 0 JFAERN COc1cc([C@H](OCCN2CC[NH+](CCC(=O)[O-])CC2)c2ccccc2)cc(OC)c1OC ZINC000029310882 563099741 /nfs/dbraw/zinc/09/97/41/563099741.db2.gz PHDFGTLYJRUIQT-XMMPIXPASA-N 0 0 458.555 2.911 10 0 JFAERN COc1ccc(CN2CCO[C@@H](CN3CCN(C(=O)c4ccc(C)cc4)CC3)C2)c(OC)c1 ZINC000034691740 569646250 /nfs/dbraw/zinc/64/62/50/569646250.db2.gz TZNGGOKRWUAFIS-DEOSSOPVSA-N 0 0 453.583 2.671 10 0 JFAERN COc1ccc(CN2CCO[C@H](CN3CCN(C(=O)c4ccc(C)cc4)CC3)C2)c(OC)c1 ZINC000034691739 569646290 /nfs/dbraw/zinc/64/62/90/569646290.db2.gz TZNGGOKRWUAFIS-XMMPIXPASA-N 0 0 453.583 2.671 10 0 JFAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccccc2C(F)(F)F)C3=O)C1 ZINC000034811636 569661872 /nfs/dbraw/zinc/66/18/72/569661872.db2.gz UUYRWOQPUDRVFW-INIZCTEOSA-N 0 0 478.471 2.973 10 0 JFAERN O=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@@H]12 ZINC000035893950 569722832 /nfs/dbraw/zinc/72/28/32/569722832.db2.gz UQRPPLMJXOEMOM-NOZRDPDXSA-N 0 0 452.574 2.532 10 0 JFAERN COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccc(C)cc3)[C@H]4C2=O)cc1OC ZINC000097964598 569747944 /nfs/dbraw/zinc/74/79/44/569747944.db2.gz PYADGSKXTGQQND-DQHZSEARSA-N 0 0 462.546 2.653 10 0 JFAERN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 ZINC000098214464 569751104 /nfs/dbraw/zinc/75/11/04/569751104.db2.gz ZFIURKZEANVFML-OSINGXRKSA-N 0 0 472.534 2.929 10 0 JFAERN Cc1ccccc1CN1CCCn2nc(C(=O)NCCC(=O)NCc3ccc(F)cc3)cc2C1=O ZINC000037578861 569796399 /nfs/dbraw/zinc/79/63/99/569796399.db2.gz VJDWBHVMKUMIDN-UHFFFAOYSA-N 0 0 477.540 2.813 10 0 JFAERN Cc1nonc1N1CCN(C(=O)CN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1 ZINC000039500734 569810212 /nfs/dbraw/zinc/81/02/12/569810212.db2.gz PUCRAFZUONWLNW-JOCHJYFZSA-N 0 0 451.502 2.802 10 0 JFAERN