smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009008420 124000538 /nfs/dbraw/zinc/00/05/38/124000538.db2.gz OHUZESIKMQNHRU-UVDRRRQGSA-N 0 0 490.560 2.795 50 30 JFEARN CCOC(=O)C(=O)NCc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)c(C)c2)o1 ZINC000002076168 194156708 /nfs/dbraw/zinc/15/67/08/194156708.db2.gz FOACFXTXPILNTE-UDWIEESQSA-N 0 0 466.490 2.953 50 30 JFEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002652105 194163203 /nfs/dbraw/zinc/16/32/03/194163203.db2.gz LLOKWAWNBYCYHZ-UHFFFAOYSA-N 0 0 499.618 2.883 50 30 JFEARN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000002992789 194197056 /nfs/dbraw/zinc/19/70/56/194197056.db2.gz WIOIZGVDAZBNQS-FVIVVMBBSA-N 0 0 488.565 2.819 50 30 JFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000003419344 194318279 /nfs/dbraw/zinc/31/82/79/194318279.db2.gz URWIGYBFTNDEMM-UHFFFAOYSA-N 0 0 493.916 2.926 50 30 JFEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000003420448 194318433 /nfs/dbraw/zinc/31/84/33/194318433.db2.gz SOCXANUEIPODQH-RGDDUWESSA-N 0 0 497.360 2.925 50 30 JFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000004761157 194395954 /nfs/dbraw/zinc/39/59/54/194395954.db2.gz DKRLVVYTENGWHO-ZKYUUJBMSA-N 0 0 456.539 2.555 50 30 JFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000004762274 194396203 /nfs/dbraw/zinc/39/62/03/194396203.db2.gz AOQPAJRZSLJZRN-DYHNYNMBSA-N 0 0 473.522 2.506 50 30 JFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000004766150 194397303 /nfs/dbraw/zinc/39/73/03/194397303.db2.gz MASSNBWMOCDRDM-CYFNAFFESA-N 0 0 473.522 2.506 50 30 JFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000004766144 194397336 /nfs/dbraw/zinc/39/73/36/194397336.db2.gz MASSNBWMOCDRDM-CFSSXQINSA-N 0 0 473.522 2.506 50 30 JFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000004787140 194399132 /nfs/dbraw/zinc/39/91/32/194399132.db2.gz PAZGABQQAFMYLM-DYHNYNMBSA-N 0 0 473.522 2.506 50 30 JFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009159891 194576376 /nfs/dbraw/zinc/57/63/76/194576376.db2.gz XGTHWUBMSOIJBI-SZXQPVLSSA-N 0 0 472.461 2.597 50 30 JFEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccnc3)n1CCCOC(C)C)c2=O ZINC000009210171 194597947 /nfs/dbraw/zinc/59/79/47/194597947.db2.gz IILHYDLQRPNTRO-QUPMIFSKSA-N 0 0 456.506 2.781 50 30 JFEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000009327418 194692324 /nfs/dbraw/zinc/69/23/24/194692324.db2.gz LOFOBVJIQOOKPY-WGARJPEWSA-N 0 0 466.929 2.980 50 30 JFEARN COc1ccccc1CNC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009591431 194789054 /nfs/dbraw/zinc/78/90/54/194789054.db2.gz PJJCZYIJQOFXBN-FUHWJXTLSA-N 0 0 465.984 2.768 50 30 JFEARN CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009631062 194828325 /nfs/dbraw/zinc/82/83/25/194828325.db2.gz DKUANJCEUFNNPM-UHFFFAOYSA-N 0 0 470.913 2.514 50 30 JFEARN Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc(F)cc1 ZINC000012601755 195047139 /nfs/dbraw/zinc/04/71/39/195047139.db2.gz HJTJHCNJAPJEIG-JOCHJYFZSA-N 0 0 481.553 2.737 50 30 JFEARN Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1F ZINC000012627475 195060051 /nfs/dbraw/zinc/06/00/51/195060051.db2.gz MFPSEQRMUYXKQT-QFIPXVFZSA-N 0 0 481.553 2.737 50 30 JFEARN CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012768347 195115728 /nfs/dbraw/zinc/11/57/28/195115728.db2.gz JIBOGHZMFMAGFB-UHFFFAOYSA-N 0 0 453.520 2.988 50 30 JFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000012784449 195126797 /nfs/dbraw/zinc/12/67/97/195126797.db2.gz ZAGPYZHOQFBVPV-UHFFFAOYSA-N 0 0 454.335 2.777 50 30 JFEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(=O)c1C#N ZINC000021354385 195297174 /nfs/dbraw/zinc/29/71/74/195297174.db2.gz XJHUPUNSKFBKRO-UHFFFAOYSA-N 0 0 493.564 2.668 50 30 JFEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000058136175 195365815 /nfs/dbraw/zinc/36/58/15/195365815.db2.gz MDGFYTZUQBTDIG-XMMPIXPASA-N 0 0 454.534 2.571 50 30 JFEARN COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000096299574 130053170 /nfs/dbraw/zinc/05/31/70/130053170.db2.gz KDRRPXZCECEJPS-CYBMUJFWSA-N 0 0 462.300 2.741 50 30 JFEARN NC(=S)NNC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)=C1C(=O)N(c2ccccc2)N=C1N ZINC000102308693 130119313 /nfs/dbraw/zinc/11/93/13/130119313.db2.gz AYYGMKCQNZAQBQ-PTWUNYSCSA-N 0 0 498.783 2.710 50 30 JFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000102502706 130156384 /nfs/dbraw/zinc/15/63/84/130156384.db2.gz NYPBFGDXBUMCEO-HFEWCJDKSA-N 0 0 478.524 2.844 50 30 JFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102513263 130166750 /nfs/dbraw/zinc/16/67/50/130166750.db2.gz WWYNWRHRMOLKEO-MRJHHRETSA-N 0 0 451.479 2.657 50 30 JFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1 ZINC000102521265 130173629 /nfs/dbraw/zinc/17/36/29/130173629.db2.gz OATBWIIKCMFITJ-HOGKFDNTSA-N 0 0 454.498 2.978 50 30 JFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102525403 130177671 /nfs/dbraw/zinc/17/76/71/130177671.db2.gz HEUGKOOLKFVNBQ-HOGKFDNTSA-N 0 0 464.518 2.536 50 30 JFEARN COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000102532203 130185775 /nfs/dbraw/zinc/18/57/75/130185775.db2.gz VTPLJTQAJRCVHY-WOOAAIBNSA-N 0 0 487.578 2.531 50 30 JFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C ZINC000102539996 130194683 /nfs/dbraw/zinc/19/46/83/130194683.db2.gz TUIDMKKCNYZBQU-IAMBOQNYSA-N 0 0 499.539 2.701 50 30 JFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C ZINC000102539992 130194777 /nfs/dbraw/zinc/19/47/77/130194777.db2.gz TUIDMKKCNYZBQU-HFEWCJDKSA-N 0 0 499.539 2.701 50 30 JFEARN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000102618355 130225365 /nfs/dbraw/zinc/22/53/65/130225365.db2.gz WADWNCDMBXDLMV-HOGKFDNTSA-N 0 0 470.497 2.684 50 30 JFEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC ZINC000102716511 130262756 /nfs/dbraw/zinc/26/27/56/130262756.db2.gz QQWKIOMCTWFIPO-MOBKVPTQSA-N 0 0 466.534 2.848 50 30 JFEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c(C)n1 ZINC000102746238 130287495 /nfs/dbraw/zinc/28/74/95/130287495.db2.gz WPVKCRKXTZYLDC-NHFXJNLRSA-N 0 0 456.930 2.501 50 30 JFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F ZINC000102751604 130290330 /nfs/dbraw/zinc/29/03/30/130290330.db2.gz MQKXZXVKJJZHIX-MRJHHRETSA-N 0 0 458.461 2.727 50 30 JFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102857514 130327173 /nfs/dbraw/zinc/32/71/73/130327173.db2.gz IWZBWSXWOJSBIV-BUANBSPESA-N 0 0 460.534 2.787 50 30 JFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102862354 130334583 /nfs/dbraw/zinc/33/45/83/130334583.db2.gz GXMFIJYAZCAJAL-COUQNMRISA-N 0 0 490.560 2.714 50 30 JFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1C ZINC000102880740 130356961 /nfs/dbraw/zinc/35/69/61/130356961.db2.gz LSMHULQPXXIYNQ-PGVNHDJNSA-N 0 0 477.521 2.912 50 30 JFEARN COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000102932276 130412585 /nfs/dbraw/zinc/41/25/85/130412585.db2.gz WTFSENQKBQZMPB-YDJIHCHBSA-N 0 0 487.578 2.531 50 30 JFEARN C#CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)CC(F)(F)F ZINC000040152857 518254388 /nfs/dbraw/zinc/25/43/88/518254388.db2.gz OZIPTLMNOVSETR-UHFFFAOYSA-N 0 0 461.506 2.696 50 30 JFEARN C#CCOC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309114 518299798 /nfs/dbraw/zinc/29/97/98/518299798.db2.gz VOHWOUQGTHVQLE-URXFXBBRSA-N 0 0 486.634 2.520 50 30 JFEARN C#CCOC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309444 518300752 /nfs/dbraw/zinc/30/07/52/518300752.db2.gz YDOPSMFSWCDOMQ-URXFXBBRSA-N 0 0 486.634 2.520 50 30 JFEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1 ZINC000013608990 518615039 /nfs/dbraw/zinc/61/50/39/518615039.db2.gz FPVKQAHUOTVZSZ-UHFFFAOYSA-N 0 0 456.520 2.563 50 30 JFEARN C=C(C)Cn1c2c(c(=O)[nH]c1=S)[C@@](NP(=O)(OCC)OCC)(C(F)(F)F)C(=O)N2 ZINC000012411276 518640607 /nfs/dbraw/zinc/64/06/07/518640607.db2.gz XURBWTGJOLHRHK-AWEZNQCLSA-N 0 0 456.383 2.962 50 30 JFEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)C1CCC1 ZINC000036072895 518747770 /nfs/dbraw/zinc/74/77/70/518747770.db2.gz XUGSJKNKTMCHLO-UHFFFAOYSA-N 0 0 479.581 2.624 50 30 JFEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2)c1 ZINC000033019779 518815779 /nfs/dbraw/zinc/81/57/79/518815779.db2.gz XLBGRQGHWRKZLB-UHFFFAOYSA-N 0 0 467.469 2.659 50 30 JFEARN C=CCN1C(=O)N[C@@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036016887 518840658 /nfs/dbraw/zinc/84/06/58/518840658.db2.gz PKHSBEILPIYQST-FQEVSTJZSA-N 0 0 489.642 2.943 50 30 JFEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)N(N=c2nc(C)cc(C)[nH]2)C1=S ZINC000009933946 518846462 /nfs/dbraw/zinc/84/64/62/518846462.db2.gz CSUUDGWHOCOQAM-SFHVURJKSA-N 0 0 454.556 2.832 50 30 JFEARN C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCOC)C2)[C@H](c2cccc(C)c2)NC1=O ZINC000035965611 518857802 /nfs/dbraw/zinc/85/78/02/518857802.db2.gz KQTSQNHLYAUGHA-RDGATRHJSA-N 0 0 488.588 2.718 50 30 JFEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036211213 518917985 /nfs/dbraw/zinc/91/79/85/518917985.db2.gz OQSDRBVMPFKUAX-QFIPXVFZSA-N 0 0 453.514 2.787 50 30 JFEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036208862 518918017 /nfs/dbraw/zinc/91/80/17/518918017.db2.gz ZEADQHXXBBJHCQ-QFIPXVFZSA-N 0 0 467.497 2.507 50 30 JFEARN C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036211672 518927699 /nfs/dbraw/zinc/92/76/99/518927699.db2.gz GOIMQDMPMUXGMY-HSZRJFAPSA-N 0 0 463.534 2.677 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000015911933 518970521 /nfs/dbraw/zinc/97/05/21/518970521.db2.gz WIINXQKAHSNBCA-CURYZJDOSA-N 0 0 461.499 2.873 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000008836896 518970772 /nfs/dbraw/zinc/97/07/72/518970772.db2.gz MPJWQSRRICYCMM-FGGAIWKESA-N 0 0 491.525 2.881 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000033633137 518971069 /nfs/dbraw/zinc/97/10/69/518971069.db2.gz LHAGLVQEKHEXTH-FGGAIWKESA-N 0 0 491.525 2.881 50 30 JFEARN 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O=C(CNC(=O)c1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035278968 569679440 /nfs/dbraw/zinc/67/94/40/569679440.db2.gz QEXGPTRAPATWSD-UHFFFAOYSA-N 0 0 450.520 2.679 50 30 JFEARN Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1 ZINC000035300993 569679853 /nfs/dbraw/zinc/67/98/53/569679853.db2.gz MQGSLHIVYPGWDV-UHFFFAOYSA-N 0 0 466.563 2.807 50 30 JFEARN Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000067342071 569688524 /nfs/dbraw/zinc/68/85/24/569688524.db2.gz DWUQXMWBPUMGAQ-LEWJYISDSA-N 0 0 488.610 2.586 50 30 JFEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000071782592 569698101 /nfs/dbraw/zinc/69/81/01/569698101.db2.gz PXAGJDHOUZMVPE-MSXFZWOLSA-N 0 0 452.902 2.590 50 30 JFEARN C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1 ZINC000078714472 569706448 /nfs/dbraw/zinc/70/64/48/569706448.db2.gz BTKQZJJIHSZMGA-UHFFFAOYSA-N 0 0 457.534 2.679 50 30 JFEARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000085658639 569714780 /nfs/dbraw/zinc/71/47/80/569714780.db2.gz QYGPNPWQOHCJFK-UHFFFAOYSA-N 0 0 458.540 2.719 50 30 JFEARN CCCCc1nc(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478835 569724481 /nfs/dbraw/zinc/72/44/81/569724481.db2.gz HGTZZDFLVAKUGO-UHFFFAOYSA-N 0 0 467.614 2.808 50 30 JFEARN C=C(C)COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(COC)cc(=O)c2O)cc1OC ZINC000096222413 569739661 /nfs/dbraw/zinc/73/96/61/569739661.db2.gz QTWOIVXKDXKZGK-LJQANCHMSA-N 0 0 473.522 2.836 50 30 biogenic JFEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](O)CN3c2ccc(OCC)cc2)n(C)c1=O ZINC000097949415 569746898 /nfs/dbraw/zinc/74/68/98/569746898.db2.gz KZJIKMWRKFMQIV-GOSISDBHSA-N 0 0 455.559 2.778 50 30 JFEARN C=CCNS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000098001865 569749385 /nfs/dbraw/zinc/74/93/85/569749385.db2.gz RVZOGNABXHWTNH-HMMYKYKNSA-N 0 0 485.587 2.926 50 30 JFEARN C=CCN1C(=O)/C(=c2/s/c(=C3/Sc4ccccc4N3CC)c(=O)n2CC=C)SC1=S ZINC000100500059 569762708 /nfs/dbraw/zinc/76/27/08/569762708.db2.gz XLLWUIFVYIKEMO-IKBKFCNISA-N 0 0 473.670 2.948 50 30 JFEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100895826 569774715 /nfs/dbraw/zinc/77/47/15/569774715.db2.gz XKVNMDZENLQXAD-LRWZUSMTSA-N 0 0 465.528 2.872 50 30 JFEARN CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4)cc3)cc2C1=O ZINC000036394696 569774785 /nfs/dbraw/zinc/77/47/85/569774785.db2.gz CTRUTYOVTZGOSJ-UHFFFAOYSA-N 0 0 468.535 2.806 50 30 JFEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100918812 569775746 /nfs/dbraw/zinc/77/57/46/569775746.db2.gz MAQVEKPDBOQGRC-APFMSCDFSA-N 0 0 465.578 2.960 50 30 JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000101288247 569789837 /nfs/dbraw/zinc/78/98/37/569789837.db2.gz QQUCDYSDLVLZOX-ZHHPLPSFSA-N 0 0 463.534 2.790 50 30 JFEARN C[C@H](OC(=O)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N ZINC000039996298 569813524 /nfs/dbraw/zinc/81/35/24/569813524.db2.gz UMPCADNCSTVAJO-TXTFUNJSSA-N 0 0 471.579 2.668 50 30 JFEARN COc1cc(OC)cc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1 ZINC000102704150 569816364 /nfs/dbraw/zinc/81/63/64/569816364.db2.gz LSUAWZZJGAILAM-SFEJASTKSA-N 0 0 460.577 2.657 50 30 JFEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000102869339 569825826 /nfs/dbraw/zinc/82/58/26/569825826.db2.gz GYQYBDPPSBEMEM-JBCNATCCSA-N 0 0 480.498 2.675 50 30 JFEARN CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000103745640 569837556 /nfs/dbraw/zinc/83/75/56/569837556.db2.gz KCEYNHJGRSTLHW-CLCOLTQESA-N 0 0 469.519 2.714 50 30 JFEARN CCCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021859 569842370 /nfs/dbraw/zinc/84/23/70/569842370.db2.gz JPHXDSPUCJBSEP-UHFFFAOYSA-N 0 0 451.571 2.696 50 30 JFEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000104233024 569843677 /nfs/dbraw/zinc/84/36/77/569843677.db2.gz JEZPRTNRXGRIOT-AYWGPLOBSA-N 0 0 466.534 2.766 50 30 JFEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2Cl)cc1 ZINC000046134816 569845003 /nfs/dbraw/zinc/84/50/03/569845003.db2.gz BYBKLUOYNOPBQN-UHFFFAOYSA-N 0 0 458.946 2.965 50 30 JFEARN N#C[C@H](c1ccccc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 ZINC000049574687 569848877 /nfs/dbraw/zinc/84/88/77/569848877.db2.gz SOOCPCIVPIFGBB-JOCHJYFZSA-N 0 0 470.570 2.635 50 30 JFEARN COC(=O)CC(c1cc2cc3c(cc2[nH]c1=O)OCCO3)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217838213 569881864 /nfs/dbraw/zinc/88/18/64/569881864.db2.gz IRAWNBIIHMQZJY-OAHLLOKOSA-N 0 0 461.426 2.837 50 30 biogenic JFEARN C=CCOC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245280347 570061631 /nfs/dbraw/zinc/06/16/31/570061631.db2.gz NMINYEOICZVQNU-NFBKMPQASA-N 0 0 492.613 2.904 50 30 JFEARN C#CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245327901 570065540 /nfs/dbraw/zinc/06/55/40/570065540.db2.gz LCYRQNCVLAAPBO-NFBKMPQASA-N 0 0 472.582 2.891 50 30 JFEARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=NNS(=O)(=O)c2ccccc2)C1 ZINC000252463185 570081467 /nfs/dbraw/zinc/08/14/67/570081467.db2.gz ZMRRYOQZAXZMSX-GOSISDBHSA-N 0 0 487.582 2.992 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252477844 570081599 /nfs/dbraw/zinc/08/15/99/570081599.db2.gz WIINXQKAHSNBCA-OAQYLSRUSA-N 0 0 461.499 2.873 50 30 JFEARN O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000252609849 570085958 /nfs/dbraw/zinc/08/59/58/570085958.db2.gz HWGAMDYVAQNIHJ-UHFFFAOYSA-N 0 0 465.430 2.714 50 30 JFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OC)c(OC)c1 ZINC000252672445 570092922 /nfs/dbraw/zinc/09/29/22/570092922.db2.gz QDBDOOFUYUCREV-UHFFFAOYSA-N 0 0 457.490 2.998 50 30 JFEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccccc4OC)c(=O)n32)c(OC)c1 ZINC000252676270 570093567 /nfs/dbraw/zinc/09/35/67/570093567.db2.gz WOYMIFVNIZIMNJ-QHCPKHFHSA-N 0 0 464.543 2.850 50 30 JFEARN COC(=O)CSCC(=O)[C@@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1 ZINC000253499935 570101204 /nfs/dbraw/zinc/10/12/04/570101204.db2.gz RSOVQQJKSMPCRP-WBLKUTFMSA-N 0 0 450.597 2.696 50 30 biogenic JFEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 ZINC000253531981 570103085 /nfs/dbraw/zinc/10/30/85/570103085.db2.gz AXVWXBZADPZSMY-DHKRZYMZSA-N 0 0 474.521 2.777 50 30 JFEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000253531982 570103098 /nfs/dbraw/zinc/10/30/98/570103098.db2.gz AXVWXBZADPZSMY-NKKMASSCSA-N 0 0 474.521 2.777 50 30 JFEARN COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000253533783 570103459 /nfs/dbraw/zinc/10/34/59/570103459.db2.gz RKYPLHATGRPXGA-DEUVCDPESA-N 0 0 488.625 2.818 50 30 biogenic JFEARN COc1cc(C=NN2CCN(N=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000254512239 570105845 /nfs/dbraw/zinc/10/58/45/570105845.db2.gz KHGLMVRNOLYYRL-UHFFFAOYSA-N 0 0 472.542 2.724 50 30 JFEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1 ZINC000002335606 194159973 /nfs/dbraw/zinc/15/99/73/194159973.db2.gz ACBQVTXYPJOGLH-SZNDQCEHSA-N 0 0 451.445 2.777 50 30 JFEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2N)c1 ZINC000003170500 194233599 /nfs/dbraw/zinc/23/35/99/194233599.db2.gz POYDGJTWDANENF-OAHLLOKOSA-N 0 0 499.622 2.680 50 30 JFEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000003282027 194262586 /nfs/dbraw/zinc/26/25/86/194262586.db2.gz BNEPKQUEEUZNAS-ZRDIBKRKSA-N 0 0 476.489 2.591 50 30 JFEARN CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc1N ZINC000009224268 194610928 /nfs/dbraw/zinc/61/09/28/194610928.db2.gz LXIJATBWUMYGIR-UHFFFAOYSA-N 0 0 489.579 2.712 50 30 JFEARN C=CCn1c(SCC(=O)Nc2oc(C)c(C(=O)OCC)c2C(N)=O)nc2ccsc2c1=O ZINC000012642989 195072165 /nfs/dbraw/zinc/07/21/65/195072165.db2.gz RSJOFOZDVSNBMH-UHFFFAOYSA-N 0 0 476.536 2.552 50 30 JFEARN CC(C)CCN1C(=O)c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2C1=O ZINC000012634762 195066348 /nfs/dbraw/zinc/06/63/48/195066348.db2.gz GLNHWEFVVQIZJT-UHFFFAOYSA-N 0 0 458.474 2.919 50 30 JFEARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000012803959 195140797 /nfs/dbraw/zinc/14/07/97/195140797.db2.gz WZBXAVDKJIREJU-OAHLLOKOSA-N 0 0 459.499 2.668 50 30 JFEARN Cc1noc(C)c1S(=O)(=O)N1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000012869985 195163129 /nfs/dbraw/zinc/16/31/29/195163129.db2.gz JNHAGYLMZMJLRG-UHFFFAOYSA-N 0 0 491.639 2.829 50 30 JFEARN CC1CCN(C(=O)C(=O)N2CCN(c3nc(-c4ccco4)c4c(c3C#N)CC(C)(C)OC4)CC2)CC1 ZINC000020649801 195195574 /nfs/dbraw/zinc/19/55/74/195195574.db2.gz KFOFMGSMDHNHIB-UHFFFAOYSA-N 0 0 491.592 2.972 50 30 JFEARN COc1ccc(CCNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1OC ZINC000021354582 195297217 /nfs/dbraw/zinc/29/72/17/195297217.db2.gz HDAONIKCROEKPT-UHFFFAOYSA-N 0 0 488.544 2.965 50 30 JFEARN N#CCc1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000058008571 195361933 /nfs/dbraw/zinc/36/19/33/195361933.db2.gz WMGBQHZBNVKPPH-UHFFFAOYSA-N 0 0 455.536 2.514 50 30 JFEARN N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1 ZINC000058305098 195376308 /nfs/dbraw/zinc/37/63/08/195376308.db2.gz XNPKSXSDAJWESJ-UHFFFAOYSA-N 0 0 465.329 2.735 50 30 JFEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)C(C)C ZINC000096280133 130025194 /nfs/dbraw/zinc/02/51/94/130025194.db2.gz OTOVWQJQBYXGGM-UHFFFAOYSA-N 0 0 481.597 2.870 50 30 JFEARN COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102499127 130153153 /nfs/dbraw/zinc/15/31/53/130153153.db2.gz WWPQSCDCDLSMQY-YDJIHCHBSA-N 0 0 471.579 2.913 50 30 JFEARN 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C=CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1 ZINC000003426136 194320121 /nfs/dbraw/zinc/32/01/21/194320121.db2.gz ZGYWOGQWKTZQRC-UHFFFAOYSA-N 0 0 471.608 2.887 50 30 JFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000003631518 194344295 /nfs/dbraw/zinc/34/42/95/194344295.db2.gz MHDCRPPPCYERIO-DKIOLRDMSA-N 0 0 473.522 2.889 50 30 JFEARN CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)N=Nc1cc(C(=O)OC)cc(OC)c1OC ZINC000004013318 194369572 /nfs/dbraw/zinc/36/95/72/194369572.db2.gz NJPSGMCNBZYNCH-NLRVBDNBSA-N 0 0 497.504 2.898 50 30 JFEARN COc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000006177065 194416629 /nfs/dbraw/zinc/41/66/29/194416629.db2.gz GXOMFKDRUIRAGN-DNTJNYDQSA-N 0 0 450.371 2.848 50 30 JFEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000009206527 194594755 /nfs/dbraw/zinc/59/47/55/194594755.db2.gz SUJXYTMVYDRBEZ-UHFFFAOYSA-N 0 0 454.961 2.681 50 30 JFEARN CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000009206633 194595036 /nfs/dbraw/zinc/59/50/36/194595036.db2.gz CSQMEWYKLCJGFS-UHFFFAOYSA-N 0 0 496.541 2.735 50 30 JFEARN O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009591320 194789030 /nfs/dbraw/zinc/78/90/30/194789030.db2.gz SORZDVCZIMMAQC-DLBZAZTESA-N 0 0 453.948 2.899 50 30 JFEARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012623219 195058084 /nfs/dbraw/zinc/05/80/84/195058084.db2.gz PAHZKJNAEMWRKT-UHFFFAOYSA-N 0 0 474.495 2.641 50 30 JFEARN Cn1ncc2c1ncnc2N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000012858748 195158857 /nfs/dbraw/zinc/15/88/57/195158857.db2.gz BCYVRSZGWFSSPN-UHFFFAOYSA-N 0 0 464.599 2.716 50 30 JFEARN CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000020622238 195190318 /nfs/dbraw/zinc/19/03/18/195190318.db2.gz BFCDULCJZYDQIR-UHFFFAOYSA-N 0 0 459.594 2.996 50 30 JFEARN CC(C)n1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)cc2sc1=O ZINC000021358595 195298426 /nfs/dbraw/zinc/29/84/26/195298426.db2.gz SMECXSCBOHJCTE-UHFFFAOYSA-N 0 0 488.566 2.801 50 30 JFEARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)CS/C1=C/C(=O)C(C)(C)C ZINC000096514091 130113452 /nfs/dbraw/zinc/11/34/52/130113452.db2.gz LZAZYTZNHWAZAC-HIPSJFSSSA-N 0 0 467.613 2.604 50 30 JFEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102502944 130157054 /nfs/dbraw/zinc/15/70/54/130157054.db2.gz QNGJKCGEVGWOOW-JBCNATCCSA-N 0 0 455.580 2.958 50 30 JFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102504564 130158637 /nfs/dbraw/zinc/15/86/37/130158637.db2.gz IDLCZXXLGJWCKL-WOOAAIBNSA-N 0 0 486.550 2.812 50 30 JFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102518514 130171176 /nfs/dbraw/zinc/17/11/76/130171176.db2.gz SPWOURGDNUQAPU-MRJHHRETSA-N 0 0 451.479 2.739 50 30 JFEARN 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Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006038149 554500620 /nfs/dbraw/zinc/50/06/20/554500620.db2.gz AYUXMDSEKUDMHZ-QMFLXTPQSA-N 0 0 453.593 2.833 50 30 JFEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cc(Br)ccc1NC2=O ZINC000006191010 554516827 /nfs/dbraw/zinc/51/68/27/554516827.db2.gz OSOUIBNSKWDOAI-QFIPXVFZSA-N 0 0 491.338 2.672 50 30 biogenic JFEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000006498605 554546677 /nfs/dbraw/zinc/54/66/77/554546677.db2.gz BHGDTCPANWBITB-HJPURHCSSA-N 0 0 464.518 2.626 50 30 JFEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000006498602 554546739 /nfs/dbraw/zinc/54/67/39/554546739.db2.gz BHGDTCPANWBITB-WAIKUNEKSA-N 0 0 464.518 2.626 50 30 JFEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000006498802 554546886 /nfs/dbraw/zinc/54/68/86/554546886.db2.gz CETJHPDEKHSOBQ-MZNJEOGPSA-N 0 0 478.545 2.929 50 30 JFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000006499012 554546907 /nfs/dbraw/zinc/54/69/07/554546907.db2.gz SATNSHHAXLYZDM-NRFANRHFSA-N 0 0 467.474 2.859 50 30 JFEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000008739575 554641191 /nfs/dbraw/zinc/64/11/91/554641191.db2.gz GNQAQIOBYWFNNG-JOCHJYFZSA-N 0 0 451.523 2.779 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000008779377 554676833 /nfs/dbraw/zinc/67/68/33/554676833.db2.gz RHVFJTDPTSBPMY-JOCHJYFZSA-N 0 0 482.533 2.623 50 30 JFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000008779381 554676848 /nfs/dbraw/zinc/67/68/48/554676848.db2.gz YGMWQYRYVNNLEB-HXUWFJFHSA-N 0 0 456.495 2.516 50 30 JFEARN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000008816899 554699087 /nfs/dbraw/zinc/69/90/87/554699087.db2.gz DZXZHYOWMNCENY-QFIPXVFZSA-N 0 0 460.534 2.862 50 30 JFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008826926 554716729 /nfs/dbraw/zinc/71/67/29/554716729.db2.gz RSRGMNLDWSZJEC-HSZRJFAPSA-N 0 0 476.533 2.562 50 30 JFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C ZINC000008834954 554733270 /nfs/dbraw/zinc/73/32/70/554733270.db2.gz FAAWSARABSBPKN-JOCHJYFZSA-N 0 0 499.539 2.858 50 30 JFEARN COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008835354 554734175 /nfs/dbraw/zinc/73/41/75/554734175.db2.gz QDXMYCPXPSNWOP-FQEVSTJZSA-N 0 0 487.578 2.688 50 30 JFEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008837291 554738047 /nfs/dbraw/zinc/73/80/47/554738047.db2.gz KBMVGNFMAXYZBO-MOBKVPTQSA-N 0 0 470.522 2.749 50 30 JFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008858280 554755004 /nfs/dbraw/zinc/75/50/04/554755004.db2.gz KIELBFCFPQBKLG-QFIPXVFZSA-N 0 0 481.505 2.904 50 30 JFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000008897003 554786990 /nfs/dbraw/zinc/78/69/90/554786990.db2.gz FSSFSZOJNXJKNM-NRFANRHFSA-N 0 0 470.547 2.820 50 30 JFEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000008897011 554787041 /nfs/dbraw/zinc/78/70/41/554787041.db2.gz RYMZBISEHORNLW-XMMPIXPASA-N 0 0 494.544 2.767 50 30 JFEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008914070 554807056 /nfs/dbraw/zinc/80/70/56/554807056.db2.gz SLHLTMUTBNTJDA-NXLSWJSLSA-N 0 0 494.544 2.610 50 30 JFEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000008926361 554822766 /nfs/dbraw/zinc/82/27/66/554822766.db2.gz XWQVVGSEVAZSLE-YDZHTSKRSA-N 0 0 467.327 2.875 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1 ZINC000008926710 554824074 /nfs/dbraw/zinc/82/40/74/554824074.db2.gz NUZPHDHEDQEOQG-QFIPXVFZSA-N 0 0 451.523 2.699 50 30 JFEARN CCOc1cc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC ZINC000008974904 554846297 /nfs/dbraw/zinc/84/62/97/554846297.db2.gz ISPRVHSRODVEHE-XMFPMMMJSA-N 0 0 477.402 2.868 50 30 JFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008982060 554847248 /nfs/dbraw/zinc/84/72/48/554847248.db2.gz CKIBWBMOKDUHGG-QFIPXVFZSA-N 0 0 464.518 2.692 50 30 JFEARN CSCC[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O ZINC000008994567 554854530 /nfs/dbraw/zinc/85/45/30/554854530.db2.gz JRPOWKKUAUSKTB-XLXASQRYSA-N 0 0 450.516 2.889 50 30 JFEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1 ZINC000009086505 554888775 /nfs/dbraw/zinc/88/87/75/554888775.db2.gz HOQQAOSQJACCPQ-GOSISDBHSA-N 0 0 461.522 2.762 50 30 JFEARN COc1ccc(NC(=O)COc2ccc(C#N)cc2OC)cc1S(=O)(=O)N1CCCCC1 ZINC000009126039 554919243 /nfs/dbraw/zinc/91/92/43/554919243.db2.gz QHFUKFWXLZACOL-UHFFFAOYSA-N 0 0 459.524 2.768 50 30 JFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1c(F)cccc1F ZINC000009222959 554992751 /nfs/dbraw/zinc/99/27/51/554992751.db2.gz BZQXQRNVBIRPBM-XHLNEMQHSA-N 0 0 463.444 2.967 50 30 JFEARN Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(C[C@@H]4CCCO4)c3nc12 ZINC000009222915 554992752 /nfs/dbraw/zinc/99/27/52/554992752.db2.gz PMFBTPTWOARKDX-VKHFSYIUSA-N 0 0 457.465 2.889 50 30 JFEARN N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 ZINC000009378733 555140516 /nfs/dbraw/zinc/14/05/16/555140516.db2.gz FBMNUVLNDYHSIL-UHFFFAOYSA-N 0 0 454.552 2.822 50 30 JFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1 ZINC000009446480 555219614 /nfs/dbraw/zinc/21/96/14/555219614.db2.gz UYWHKSIBLPDOLB-UHFFFAOYSA-N 0 0 490.570 2.772 50 30 JFEARN C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccc(Cl)s1 ZINC000009593134 555408104 /nfs/dbraw/zinc/40/81/04/555408104.db2.gz PDSIYLRRMUAFIP-UHFFFAOYSA-N 0 0 454.017 2.923 50 30 JFEARN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000009712119 555435671 /nfs/dbraw/zinc/43/56/71/555435671.db2.gz XBIGFRRSSYFZGF-CQSZACIVSA-N 0 0 462.597 2.575 50 30 JFEARN O=S(=O)(c1ccc(/N=C2\NN=C(c3cc(F)ccc3F)CS2)cc1)N1CCOCC1 ZINC000009715875 555448526 /nfs/dbraw/zinc/44/85/26/555448526.db2.gz HMGRTHJZSFNTMT-UHFFFAOYSA-N 0 0 452.508 2.714 50 30 JFEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000009724002 555456285 /nfs/dbraw/zinc/45/62/85/555456285.db2.gz FAOGBZIYGZYPAD-UHFFFAOYSA-N 0 0 498.568 2.953 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000013552278 555492497 /nfs/dbraw/zinc/49/24/97/555492497.db2.gz ZFDQDAMYFGDQGG-JOCHJYFZSA-N 0 0 481.505 2.822 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(OC)c1 ZINC000013689238 555582584 /nfs/dbraw/zinc/58/25/84/555582584.db2.gz XCGLPEIHSMNBIC-FQEVSTJZSA-N 0 0 458.536 2.676 50 30 JFEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)n1 ZINC000013689479 555583132 /nfs/dbraw/zinc/58/31/32/555583132.db2.gz GWXRDSZBIITETO-NRFANRHFSA-N 0 0 454.502 2.533 50 30 JFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000013690797 555584807 /nfs/dbraw/zinc/58/48/07/555584807.db2.gz UGZGHANZSZOUOW-NRFANRHFSA-N 0 0 455.486 2.530 50 30 JFEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000013692768 555587338 /nfs/dbraw/zinc/58/73/38/555587338.db2.gz QMBLJXLDANENHU-OAQYLSRUSA-N 0 0 454.502 2.533 50 30 JFEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)c1C#N ZINC000010021668 555597072 /nfs/dbraw/zinc/59/70/72/555597072.db2.gz LNZXFCQKCXLTHV-UHFFFAOYSA-N 0 0 459.462 2.510 50 30 JFEARN COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000013727614 555601602 /nfs/dbraw/zinc/60/16/02/555601602.db2.gz ZZOLVSCAWQNDQV-UHFFFAOYSA-N 0 0 481.578 2.794 50 30 JFEARN C=CCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC ZINC000013748271 555607860 /nfs/dbraw/zinc/60/78/60/555607860.db2.gz JZTGFEORAWVETB-JAIQZWGSSA-N 0 0 481.530 2.965 50 30 JFEARN COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1 ZINC000013811381 555627771 /nfs/dbraw/zinc/62/77/71/555627771.db2.gz GEBCHUOQZYVAEX-PPEQAPDZSA-N 0 0 498.520 2.958 50 30 JFEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O ZINC000020082568 555630891 /nfs/dbraw/zinc/63/08/91/555630891.db2.gz ZBYMYSXSRDYFGW-QHCPKHFHSA-N 0 0 482.533 2.710 50 30 JFEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O ZINC000013856382 555634691 /nfs/dbraw/zinc/63/46/91/555634691.db2.gz ZZNUWCKDYGDSQI-LJQANCHMSA-N 0 0 457.552 2.800 50 30 JFEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S/C1=N\c1ccccc1F ZINC000013880465 555639111 /nfs/dbraw/zinc/63/91/11/555639111.db2.gz XFJWERHMQCHZHT-HGFVNXKRSA-N 0 0 470.526 2.888 50 30 JFEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020136316 555660723 /nfs/dbraw/zinc/66/07/23/555660723.db2.gz VLQYKHPAFNABAA-JOCHJYFZSA-N 0 0 470.497 2.753 50 30 JFEARN 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2.807 50 30 JFEARN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O ZINC000239403353 570051591 /nfs/dbraw/zinc/05/15/91/570051591.db2.gz RVOHFQLIULTWCK-URYYLNOGSA-N 0 0 487.590 2.800 50 30 biogenic JFEARN C#CCOC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245281386 570062368 /nfs/dbraw/zinc/06/23/68/570062368.db2.gz YDOPSMFSWCDOMQ-ZJSXRUAMSA-N 0 0 486.634 2.520 50 30 JFEARN C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C ZINC000245318947 570064044 /nfs/dbraw/zinc/06/40/44/570064044.db2.gz XVGNCXGTKQLGAI-FPQAUJCFSA-N 0 0 458.463 2.815 50 30 biogenic,in-vitro JFEARN COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c(OC)c1 ZINC000252675723 570093469 /nfs/dbraw/zinc/09/34/69/570093469.db2.gz UVOMCGOFZSQXSW-XMMPIXPASA-N 0 0 477.586 2.907 50 30 JFEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009044147 124011898 /nfs/dbraw/zinc/01/18/98/124011898.db2.gz 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HJTJHCNJAPJEIG-QFIPXVFZSA-N 0 0 481.553 2.737 50 30 JFEARN COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000012649066 195075126 /nfs/dbraw/zinc/07/51/26/195075126.db2.gz RVRANMLNUNOBNR-UHFFFAOYSA-N 0 0 471.535 2.818 50 30 JFEARN Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)nn1-c1ccccc1Cl ZINC000012676432 195082420 /nfs/dbraw/zinc/08/24/20/195082420.db2.gz JJCZLEAELZEAIY-UHFFFAOYSA-N 0 0 485.953 2.917 50 30 JFEARN CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000012874961 195165340 /nfs/dbraw/zinc/16/53/40/195165340.db2.gz WEGNFRKBIKYVLC-XTLNBZDDSA-N 0 0 476.541 2.846 50 30 biogenic,in-man JFEARN C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2 ZINC000012903856 195178549 /nfs/dbraw/zinc/17/85/49/195178549.db2.gz FERWHZPKRMTAAZ-MRXNPFEDSA-N 0 0 455.536 2.608 50 30 JFEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCc4ccco4)CC3)nc(-c3ccco3)c2CO1 ZINC000020646924 195195385 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IUTCKCVFLFITSA-UHFFFAOYSA-N 0 0 476.537 2.863 50 30 JFEARN N#CCCN1CCN(C(=O)Cn2c3ccccc3c3c2-c2nc4ccccc4c(=O)n2CC3)CC1 ZINC000095613839 129916558 /nfs/dbraw/zinc/91/65/58/129916558.db2.gz SUSHPAYXXMGAPQ-UHFFFAOYSA-N 0 0 466.545 2.632 50 30 biogenic JFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000102494722 130149228 /nfs/dbraw/zinc/14/92/28/130149228.db2.gz CCRAHCDNNQLGBD-IAMBOQNYSA-N 0 0 460.534 2.705 50 30 JFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102494714 130149271 /nfs/dbraw/zinc/14/92/71/130149271.db2.gz CCRAHCDNNQLGBD-HFEWCJDKSA-N 0 0 460.534 2.705 50 30 JFEARN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1 ZINC000102495550 130149695 /nfs/dbraw/zinc/14/96/95/130149695.db2.gz BPTUTJXJZKLVLQ-AYWGPLOBSA-N 0 0 476.533 2.918 50 30 JFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102504570 130158670 /nfs/dbraw/zinc/15/86/70/130158670.db2.gz IDLCZXXLGJWCKL-LFVOPCPISA-N 0 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O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000102883178 130363125 /nfs/dbraw/zinc/36/31/25/130363125.db2.gz MTQZOQLVZSRAHW-JBCNATCCSA-N 0 0 469.469 2.878 50 30 JFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000102883409 130363994 /nfs/dbraw/zinc/36/39/94/130363994.db2.gz JFLRKWGCMGBSFO-BUANBSPESA-N 0 0 478.524 2.926 50 30 JFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1 ZINC000102892558 130374805 /nfs/dbraw/zinc/37/48/05/130374805.db2.gz XHQZUTNHSWRWTD-MRJHHRETSA-N 0 0 472.563 2.785 50 30 JFEARN C#CCN1c2ccc(Cl)cc2[C@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)C1=O ZINC000095478470 518274084 /nfs/dbraw/zinc/27/40/84/518274084.db2.gz VGVBMFXHMJZUDR-QFIPXVFZSA-N 0 0 458.869 2.758 50 30 JFEARN C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207400 518305224 /nfs/dbraw/zinc/30/52/24/518305224.db2.gz CZMMQRZCCBZUBV-IBGZPJMESA-N 0 0 483.590 2.871 50 30 JFEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313328 518452761 /nfs/dbraw/zinc/45/27/61/518452761.db2.gz HSAHROXBUYMBOI-OFSJGCFASA-N 0 0 496.955 2.661 50 30 JFEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313324 518454062 /nfs/dbraw/zinc/45/40/62/518454062.db2.gz HSAHROXBUYMBOI-MUMMCSRCSA-N 0 0 496.955 2.661 50 30 JFEARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009987335 518478017 /nfs/dbraw/zinc/47/80/17/518478017.db2.gz FWBFAMYIOLPQAT-QFIPXVFZSA-N 0 0 454.552 2.589 50 30 JFEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)CC2)C1=O ZINC000011963659 518602491 /nfs/dbraw/zinc/60/24/91/518602491.db2.gz FFTQOLIJSKLLKM-RUZDIDTESA-N 0 0 467.570 2.654 50 30 JFEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c12 ZINC000009409946 518612047 /nfs/dbraw/zinc/61/20/47/518612047.db2.gz GTPTUGBUKRVHOX-UHFFFAOYSA-N 0 0 470.547 2.871 50 30 JFEARN 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469.501 2.758 50 30 JFEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000032809565 556499369 /nfs/dbraw/zinc/49/93/69/556499369.db2.gz HXBZWOYQFHZDTE-KRWDZBQOSA-N 0 0 474.410 2.687 50 30 JFEARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2)C[C@H](C)O1 ZINC000032895403 556525435 /nfs/dbraw/zinc/52/54/35/556525435.db2.gz BCYYAJZHDPUONI-CALCHBBNSA-N 0 0 453.520 2.966 50 30 JFEARN O=C(COC(=O)Cc1ccccc1F)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013136987 562961613 /nfs/dbraw/zinc/96/16/13/562961613.db2.gz KMYHGOKJLLSTNI-UHFFFAOYSA-N 0 0 461.515 2.801 50 30 JFEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCC(N)=O ZINC000008567649 569591906 /nfs/dbraw/zinc/59/19/06/569591906.db2.gz LBJJHAZYCYSLOA-HSZRJFAPSA-N 0 0 462.506 2.561 50 30 JFEARN Cn1nc(-c2nnc(-c3ccc(F)cc3)o2)c2c1CCN(S(=O)(=O)c1cccc(C#N)c1)C2 ZINC000064566599 569619351 /nfs/dbraw/zinc/61/93/51/569619351.db2.gz MHLZCZZVQFVTEX-UHFFFAOYSA-N 0 0 464.482 2.895 50 30 JFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834396 569636061 /nfs/dbraw/zinc/63/60/61/569636061.db2.gz ZVMZAFXRCUUXLX-CFSSXQINSA-N 0 0 472.494 2.788 50 30 JFEARN Cc1cc2c(cc1S(=O)(=O)Nc1ccc(C#N)cc1)OCC(=O)N2Cc1noc(C2CC2)n1 ZINC000065022803 569649625 /nfs/dbraw/zinc/64/96/25/569649625.db2.gz WJEKSVPELTYMIF-UHFFFAOYSA-N 0 0 465.491 2.854 50 30 JFEARN N#Cc1cccc(NC(=O)CN2c3ccc(S(=O)(=O)N4CCCC4)cc3CCCC2=O)c1 ZINC000065078539 569658987 /nfs/dbraw/zinc/65/89/87/569658987.db2.gz LQAIHGIAURCDRS-UHFFFAOYSA-N 0 0 452.536 2.651 50 30 JFEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C#N ZINC000034863259 569667914 /nfs/dbraw/zinc/66/79/14/569667914.db2.gz CJOUXSSDWPRGBX-UHFFFAOYSA-N 0 0 499.568 2.702 50 30 JFEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000034902821 569670014 /nfs/dbraw/zinc/67/00/14/569670014.db2.gz ROSBMXFMFAAMBN-JEWAVWJGSA-N 0 0 485.533 2.998 50 30 JFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)CC1 ZINC000035361538 569682186 /nfs/dbraw/zinc/68/21/86/569682186.db2.gz LJZSZDXYTIHPRR-XMMPIXPASA-N 0 0 498.605 2.971 50 30 JFEARN CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000071788236 569698333 /nfs/dbraw/zinc/69/83/33/569698333.db2.gz NCFVVSXVXQRYFS-QGZVFWFLSA-N 0 0 477.514 2.584 50 30 JFEARN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccnc1 ZINC000072191614 569699962 /nfs/dbraw/zinc/69/99/62/569699962.db2.gz QUTVRZYANNBWGS-UHFFFAOYSA-N 0 0 452.540 2.571 50 30 JFEARN CSc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095473223 569723890 /nfs/dbraw/zinc/72/38/90/569723890.db2.gz NVSLONJSDSBYIM-UHFFFAOYSA-N 0 0 458.613 2.744 50 30 JFEARN CCCCCCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000095544998 569726997 /nfs/dbraw/zinc/72/69/97/569726997.db2.gz CXRPSCKILQQODL-UHFFFAOYSA-N 0 0 470.593 2.865 50 30 JFEARN C=C(C)COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(COC)cc(=O)c2O)cc1OC 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/nfs/dbraw/zinc/77/41/02/569774102.db2.gz LEKOKVKFMIFUIE-QAYQYMSWSA-N 0 0 479.555 2.880 50 30 JFEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100895828 569774705 /nfs/dbraw/zinc/77/47/05/569774705.db2.gz JFMPXRVWYKHLIK-OLRQPGBRSA-N 0 0 465.528 2.872 50 30 JFEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100909993 569775181 /nfs/dbraw/zinc/77/51/81/569775181.db2.gz JKYXFNFTCOGLEA-LNVKXUELSA-N 0 0 475.979 2.751 50 30 JFEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100918810 569775758 /nfs/dbraw/zinc/77/57/58/569775758.db2.gz MAQVEKPDBOQGRC-RLBWVDARSA-N 0 0 465.578 2.960 50 30 JFEARN N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CC2)cc1 ZINC000036450950 569776057 /nfs/dbraw/zinc/77/60/57/569776057.db2.gz NKDVHGDZPQVMKN-SANMLTNESA-N 0 0 488.613 2.965 50 30 JFEARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)n(C)c1 ZINC000036712924 569780441 /nfs/dbraw/zinc/78/04/41/569780441.db2.gz VGSOBQMYJWWNOD-QGZVFWFLSA-N 0 0 460.556 2.548 50 30 JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000101287543 569789512 /nfs/dbraw/zinc/78/95/12/569789512.db2.gz SBKJWHBHHUDOIC-ZHHPLPSFSA-N 0 0 464.518 2.711 50 30 JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000101288113 569789632 /nfs/dbraw/zinc/78/96/32/569789632.db2.gz JTZIJGPERCURFG-ZHHPLPSFSA-N 0 0 463.534 2.790 50 30 JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000101288080 569789684 /nfs/dbraw/zinc/78/96/84/569789684.db2.gz NKLPWXFAIRTIQG-ZHHPLPSFSA-N 0 0 463.534 2.790 50 30 JFEARN CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000102009289 569808915 /nfs/dbraw/zinc/80/89/15/569808915.db2.gz MUIZYPJIKIZSMN-YFZFPPMRSA-N 0 0 457.523 2.888 50 30 JFEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000102170287 569810771 /nfs/dbraw/zinc/81/07/71/569810771.db2.gz XTSQLCQFSAQREF-AYWGPLOBSA-N 0 0 465.550 2.870 50 30 JFEARN COc1cc(OC)cc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)c1 ZINC000102704145 569816370 /nfs/dbraw/zinc/81/63/70/569816370.db2.gz LSUAWZZJGAILAM-SBONIWPVSA-N 0 0 460.577 2.657 50 30 JFEARN CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000040159215 569822434 /nfs/dbraw/zinc/82/24/34/569822434.db2.gz SSRPUKKMNOEYRU-BEFAXECRSA-N 0 0 461.565 2.529 50 30 JFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1C ZINC000102929290 569827643 /nfs/dbraw/zinc/82/76/43/569827643.db2.gz HGADICIJARRUMR-QOJBNDRUSA-N 0 0 463.494 2.522 50 30 JFEARN CCCn1c2ncc(C(=O)[C@@H](C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2c(=O)[nH]c1=O ZINC000103243641 569833979 /nfs/dbraw/zinc/83/39/79/569833979.db2.gz AGUGZEJDYXFNHW-CYBMUJFWSA-N 0 0 460.277 2.763 50 30 JFEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000046022042 569842511 /nfs/dbraw/zinc/84/25/11/569842511.db2.gz DXFPVUNNORCEFA-UHFFFAOYSA-N 0 0 463.582 2.635 50 30 JFEARN C=CCOC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000105004338 569849586 /nfs/dbraw/zinc/84/95/86/569849586.db2.gz NMINYEOICZVQNU-NZQKXSOJSA-N 0 0 492.613 2.904 50 30 JFEARN O=C(CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O ZINC000113078368 569861334 /nfs/dbraw/zinc/86/13/34/569861334.db2.gz BGPXUJXGIVJFGP-UHFFFAOYSA-N 0 0 452.463 2.539 50 30 JFEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000170598254 569872738 /nfs/dbraw/zinc/87/27/38/569872738.db2.gz CCRFDBPSCOXETI-ZAPUSCAOSA-N 0 0 474.513 2.898 50 30 JFEARN COC(=O)CC(c1cc2cc3c(cc2[nH]c1=O)OCCO3)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217838130 569881829 /nfs/dbraw/zinc/88/18/29/569881829.db2.gz IRAWNBIIHMQZJY-HNNXBMFYSA-N 0 0 461.426 2.837 50 30 biogenic JFEARN COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)[C@@H]2C1=O ZINC000221535432 569883622 /nfs/dbraw/zinc/88/36/22/569883622.db2.gz LEXVLUIKHGUXOM-ZIFCJYIRSA-N 0 0 499.504 2.713 50 30 JFEARN 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JFEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000033898162 569637248 /nfs/dbraw/zinc/63/72/48/569637248.db2.gz KMGDXABTARICIN-DTQAZKPQSA-N 0 0 452.565 2.780 50 30 JFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)CC1 ZINC000035361537 569682159 /nfs/dbraw/zinc/68/21/59/569682159.db2.gz LJZSZDXYTIHPRR-DEOSSOPVSA-N 0 0 498.605 2.971 50 30 JFEARN COc1cc2c(cc1OC)n(CC#N)c(=O)n(Cc1ccc(C(=O)NCCC(C)C)cc1)c2=O ZINC000035428054 569694567 /nfs/dbraw/zinc/69/45/67/569694567.db2.gz DLNLPIAXHJTHQA-UHFFFAOYSA-N 0 0 464.522 2.528 50 30 JFEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000071775021 569698126 /nfs/dbraw/zinc/69/81/26/569698126.db2.gz RDKWPWUCWBBZJO-MYKKPKGFSA-N 0 0 485.317 2.830 50 30 JFEARN COc1cc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1 ZINC000082157842 569708077 /nfs/dbraw/zinc/70/80/77/569708077.db2.gz TWSPLHCOHDNKOE-UHFFFAOYSA-N 0 0 451.520 2.828 50 30 JFEARN O=C1NC(=O)c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c54)C3=O)c3cccc1c23 ZINC000094993262 569721455 /nfs/dbraw/zinc/72/14/55/569721455.db2.gz FJDMSWWEPGMFOU-UHFFFAOYSA-N 0 0 472.434 2.793 50 30 JFEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O ZINC000095394142 569723167 /nfs/dbraw/zinc/72/31/67/569723167.db2.gz GXCLJAPLYGHLCK-YBFXNURJSA-N 0 0 451.479 2.502 50 30 JFEARN CCCCc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478930 569724532 /nfs/dbraw/zinc/72/45/32/569724532.db2.gz GPNMEATXDMBYCN-UHFFFAOYSA-N 0 0 479.581 2.705 50 30 JFEARN CSc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095479854 569724578 /nfs/dbraw/zinc/72/45/78/569724578.db2.gz AVNCRTDRFAWRDV-UHFFFAOYSA-N 0 0 455.584 2.558 50 30 JFEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N[C@H]1CCCc2ccccc21 ZINC000036092919 569756770 /nfs/dbraw/zinc/75/67/70/569756770.db2.gz AHVXCOYZZSQYCX-HBMCJLEFSA-N 0 0 455.605 2.912 50 30 JFEARN CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C(=O)C1 ZINC000100428891 569760736 /nfs/dbraw/zinc/76/07/36/569760736.db2.gz BSWSJOFGMIWCSF-UHFFFAOYSA-N 0 0 481.424 2.981 50 30 JFEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCOC ZINC000100446502 569761304 /nfs/dbraw/zinc/76/13/04/569761304.db2.gz JVCYNTAMPNYHQF-FSLHIAPTSA-N 0 0 490.512 2.603 50 30 JFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000100447373 569761321 /nfs/dbraw/zinc/76/13/21/569761321.db2.gz AUAYQRRFYBHSGG-QOJBNDRUSA-N 0 0 466.563 2.767 50 30 JFEARN CCCCCCCC(=O)N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100497475 569762462 /nfs/dbraw/zinc/76/24/62/569762462.db2.gz FFIUNKWFNFHNLV-AAEUAGOBSA-N 0 0 466.884 2.811 50 30 JFEARN CCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100497473 569762491 /nfs/dbraw/zinc/76/24/91/569762491.db2.gz FFIUNKWFNFHNLV-WCQYABFASA-N 0 0 466.884 2.811 50 30 JFEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100875113 569773513 /nfs/dbraw/zinc/77/35/13/569773513.db2.gz MYZIYZSSNDRWCV-IZHYLOQSSA-N 0 0 461.499 2.907 50 30 JFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1I ZINC000100874857 569773523 /nfs/dbraw/zinc/77/35/23/569773523.db2.gz GFVSHIPUSYKLBJ-JZJYNLBNSA-N 0 0 499.355 2.882 50 30 JFEARN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000101157910 569784924 /nfs/dbraw/zinc/78/49/24/569784924.db2.gz RVOHFQLIULTWCK-OYTPZHDJSA-N 0 0 487.590 2.800 50 30 biogenic JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000101287542 569789454 /nfs/dbraw/zinc/78/94/54/569789454.db2.gz SBKJWHBHHUDOIC-AYWGPLOBSA-N 0 0 464.518 2.711 50 30 JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000101288244 569789932 /nfs/dbraw/zinc/78/99/32/569789932.db2.gz QQUCDYSDLVLZOX-AYWGPLOBSA-N 0 0 463.534 2.790 50 30 JFEARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@@H]5ON=C(c6ccc(OCC#N)cc6)[C@H]45)[C@@H]3C2=O)cc1 ZINC000101510921 569801275 /nfs/dbraw/zinc/80/12/75/569801275.db2.gz PNHQYAARBFXBNH-UYRWNNBYSA-N 0 0 471.469 2.689 50 30 JFEARN Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)N(CC#N)c1ccccc1 ZINC000040159170 569822384 /nfs/dbraw/zinc/82/23/84/569822384.db2.gz BDUIKVDGMKEQSG-UHFFFAOYSA-N 0 0 467.503 2.780 50 30 JFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102856732 569824631 /nfs/dbraw/zinc/82/46/31/569824631.db2.gz XYNHJRBCRYRVTB-MRJHHRETSA-N 0 0 451.479 2.657 50 30 JFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102866601 569825797 /nfs/dbraw/zinc/82/57/97/569825797.db2.gz QGOMBAZVQHYDPP-WOOAAIBNSA-N 0 0 457.508 2.800 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1 ZINC000102876269 569826575 /nfs/dbraw/zinc/82/65/75/569826575.db2.gz DRSIDZJJUXTMBQ-MOBKVPTQSA-N 0 0 451.523 2.543 50 30 JFEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 ZINC000046022188 569842484 /nfs/dbraw/zinc/84/24/84/569842484.db2.gz FCHJUYDMXSCYEX-JOCHJYFZSA-N 0 0 483.544 2.727 50 30 JFEARN Cc1ccc(NC(=O)CN2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@H]3CCCO3)CC2)cc1 ZINC000046022157 569842527 /nfs/dbraw/zinc/84/25/27/569842527.db2.gz MWAFFFJDELWSAG-HSZRJFAPSA-N 0 0 479.581 2.706 50 30 JFEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046134712 569845018 /nfs/dbraw/zinc/84/50/18/569845018.db2.gz QTQBTRPHHMDRFB-UHFFFAOYSA-N 0 0 461.925 2.968 50 30 JFEARN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169520464 569868262 /nfs/dbraw/zinc/86/82/62/569868262.db2.gz CRONVERWYNSTMA-DOIPELPJSA-N 0 0 498.575 2.659 50 30 JFEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC ZINC000169677964 569869031 /nfs/dbraw/zinc/86/90/31/569869031.db2.gz PPKQUPLSCGXPOW-XMSQKQJNSA-N 0 0 460.596 2.757 50 30 JFEARN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCOCC3)cc(=O)c2O)cc1OC ZINC000217618604 569880621 /nfs/dbraw/zinc/88/06/21/569880621.db2.gz YIFLHVALMINSNU-LJQANCHMSA-N 0 0 473.522 2.836 50 30 biogenic JFEARN C=CCc1c2c(ccc1OS(C)(=O)=O)n(S(C)(=O)=O)cc2S(=O)(=O)c1ccc(C)cc1 ZINC000220957093 569883644 /nfs/dbraw/zinc/88/36/44/569883644.db2.gz FGKARQRDMCSSIR-UHFFFAOYSA-N 0 0 483.589 2.657 50 30 JFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000239184821 570049433 /nfs/dbraw/zinc/04/94/33/570049433.db2.gz RARLKUHNCJHCGW-FOPRYUNUSA-N 0 0 473.522 2.974 50 30 JFEARN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000239403352 570051586 /nfs/dbraw/zinc/05/15/86/570051586.db2.gz RVOHFQLIULTWCK-LYCSZFELSA-N 0 0 487.590 2.800 50 30 biogenic JFEARN C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000252477843 570081546 /nfs/dbraw/zinc/08/15/46/570081546.db2.gz WIINXQKAHSNBCA-NRFANRHFSA-N 0 0 461.499 2.873 50 30 JFEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000252586392 570083561 /nfs/dbraw/zinc/08/35/61/570083561.db2.gz POVPBCVDLIEOSH-VDTWFERUSA-N 0 0 479.577 2.665 50 30 biogenic JFEARN COc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000252607019 570085605 /nfs/dbraw/zinc/08/56/05/570085605.db2.gz GXOMFKDRUIRAGN-UHFFFAOYSA-N 0 0 450.371 2.848 50 30 JFEARN COc1cc(OC)c(OC)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252626675 570088572 /nfs/dbraw/zinc/08/85/72/570088572.db2.gz RDIHKRVFOXHTOG-UHFFFAOYSA-N 0 0 465.514 2.924 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252666252 570090900 /nfs/dbraw/zinc/09/09/00/570090900.db2.gz AWUZQZARCPNVDK-OAQYLSRUSA-N 0 0 450.516 2.874 50 30 JFEARN CC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252670114 570091926 /nfs/dbraw/zinc/09/19/26/570091926.db2.gz JPXSXXODEBZYSQ-XMMPIXPASA-N 0 0 460.603 2.956 50 30 JFEARN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 ZINC000252675998 570093448 /nfs/dbraw/zinc/09/34/48/570093448.db2.gz VRJMWHCNATYASE-NRFANRHFSA-N 0 0 495.513 2.864 50 30 JFEARN CC(=O)O[C@@H]1CC[C@]2(/C=N/O)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000253530284 570102852 /nfs/dbraw/zinc/10/28/52/570102852.db2.gz XEZYOTFVCGERLI-SHQNJGGMSA-N 0 0 461.555 2.730 50 30 biogenic JFEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000009301914 124089484 /nfs/dbraw/zinc/08/94/84/124089484.db2.gz OIRFRZURJKFBJT-NXLSWJSLSA-N 0 0 496.560 2.856 50 30 JFEARN CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC ZINC000001421113 194117785 /nfs/dbraw/zinc/11/77/85/194117785.db2.gz WHUPKHRAIQFTMT-UHFFFAOYSA-N 0 0 459.524 2.629 50 30 JFEARN COCCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c2c1C ZINC000001789794 194141022 /nfs/dbraw/zinc/14/10/22/194141022.db2.gz JLMKDKDLDRGQFE-UHFFFAOYSA-N 0 0 472.548 2.630 50 30 JFEARN N#Cc1nc2c(nc1C#N)n(C[C@H]1CCCO1)c(N)c2-c1nc2ccc(Br)cc2c(=O)[nH]1 ZINC000001806031 194143835 /nfs/dbraw/zinc/14/38/35/194143835.db2.gz BKQVJBCLXSWWPU-LLVKDONJSA-N 0 0 491.309 2.602 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CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102368878 534968241 /nfs/dbraw/zinc/96/82/41/534968241.db2.gz LOSIOBKCFMNBQI-AYWGPLOBSA-N 0 0 466.534 2.933 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000102535292 536562923 /nfs/dbraw/zinc/56/29/23/536562923.db2.gz XBYCVNZJZBNRTE-NXLSWJSLSA-N 0 0 496.560 2.862 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000102535303 536563505 /nfs/dbraw/zinc/56/35/05/536563505.db2.gz XBYCVNZJZBNRTE-SBXHHDGASA-N 0 0 496.560 2.862 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000102883329 536564081 /nfs/dbraw/zinc/56/40/81/536564081.db2.gz OLKGNSXLXYZELW-HOGKFDNTSA-N 0 0 454.498 2.978 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102537164 536564113 /nfs/dbraw/zinc/56/41/13/536564113.db2.gz YXOBCIFNDNAPME-HOGKFDNTSA-N 0 0 454.498 2.978 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102517443 536565435 /nfs/dbraw/zinc/56/54/35/536565435.db2.gz VSTHEAFOMFRFFX-MOBKVPTQSA-N 0 0 481.505 2.747 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1F ZINC000102751947 536567227 /nfs/dbraw/zinc/56/72/27/536567227.db2.gz DVVVPLQUIKJTHM-JBCNATCCSA-N 0 0 458.461 2.727 50 30 JFEARN COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC ZINC000102714334 536660023 /nfs/dbraw/zinc/66/00/23/536660023.db2.gz OCXMIXIUTPMHSZ-JITNXMJGSA-N 0 0 464.540 2.754 50 30 JFEARN COC(=O)c1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)cc1 ZINC000001168446 553921821 /nfs/dbraw/zinc/92/18/21/553921821.db2.gz VRNKTGGICZTDCK-VVOOWDFBSA-N 0 0 492.553 2.628 50 30 JFEARN O=C1Nc2ccc(Br)cc2/C1=C1\S/C(=N/S(=O)(=O)Cc2ccccc2)NC1=O ZINC000001219016 553934220 /nfs/dbraw/zinc/93/42/20/553934220.db2.gz IPCIBLCSEDXTPX-CCEZHUSRSA-N 0 0 478.349 2.861 50 30 JFEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000001436567 553971754 /nfs/dbraw/zinc/97/17/54/553971754.db2.gz LQVQZWVWGLBZIN-LJQANCHMSA-N 0 0 487.965 2.942 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001755358 553986166 /nfs/dbraw/zinc/98/61/66/553986166.db2.gz CAFXWKUKEAMHBX-FNGUVFISSA-N 0 0 480.567 2.951 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000001788864 553990245 /nfs/dbraw/zinc/99/02/45/553990245.db2.gz ILQDBWSIMICHHE-PHJXOXRPSA-N 0 0 461.499 2.873 50 30 JFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002071004 554022145 /nfs/dbraw/zinc/02/21/45/554022145.db2.gz AWIYPVHPQAAOKG-VFJWVMJUSA-N 0 0 485.565 2.701 50 30 JFEARN N=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1)c1nonc1N ZINC000002205292 554092644 /nfs/dbraw/zinc/09/26/44/554092644.db2.gz KKLDGWABWBRDHI-ODCIPOBUSA-N 0 0 460.248 2.851 50 30 JFEARN COC(=O)C1=C(N)n2c(=O)/c(=C/c3ccccc3Cl)sc2=C(C#N)[C@@H]1c1ccccc1Cl ZINC000002223721 554102167 /nfs/dbraw/zinc/10/21/67/554102167.db2.gz ZIHVLAOVSVRXDL-BHEJFATLSA-N 0 0 484.364 2.817 50 30 JFEARN COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1OC ZINC000002255842 554118641 /nfs/dbraw/zinc/11/86/41/554118641.db2.gz IPRGFUNVPLWIRL-GOQVHDTASA-N 0 0 474.521 2.975 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3\c4ccccc4N(CC=C)C3=O)c(=O)n2[C@@H]1c1ccccc1 ZINC000002306618 554142148 /nfs/dbraw/zinc/14/21/48/554142148.db2.gz JIEJGGNHQILCNX-ZHHPLPSFSA-N 0 0 497.576 2.867 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002704355 554294861 /nfs/dbraw/zinc/29/48/61/554294861.db2.gz ISQSNBWANFWCAH-RNHBDSLOSA-N 0 0 476.554 2.982 50 30 JFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002704342 554294921 /nfs/dbraw/zinc/29/49/21/554294921.db2.gz LHAGLVQEKHEXTH-FBHQFGEZSA-N 0 0 491.525 2.881 50 30 JFEARN CC[C@@H](OC(=O)CN1c2ccccc2C(=O)C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002783549 554343154 /nfs/dbraw/zinc/34/31/54/554343154.db2.gz YYEYNQNCYWLOID-QGZVFWFLSA-N 0 0 451.504 2.988 50 30 JFEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccccc1 ZINC000002869412 554394796 /nfs/dbraw/zinc/39/47/96/554394796.db2.gz LMGAMOHLDGWDIJ-LJQANCHMSA-N 0 0 452.536 2.911 50 30 JFEARN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351413 554488983 /nfs/dbraw/zinc/48/89/83/554488983.db2.gz SJYGYJDAWBKZTL-NWECEJEVSA-N 0 0 494.939 2.628 50 30 JFEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O ZINC000006576662 554552000 /nfs/dbraw/zinc/55/20/00/554552000.db2.gz YFNQXFWZDSWJQG-QEKSWQHZSA-N 0 0 452.301 2.809 50 30 JFEARN CCOc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1O ZINC000008402150 554576469 /nfs/dbraw/zinc/57/64/69/554576469.db2.gz VJPLWOKIYOQLKA-OEAKJJBVSA-N 0 0 480.485 2.910 50 30 JFEARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(I)c(OCC#N)c(OCC)c1 ZINC000008444343 554593840 /nfs/dbraw/zinc/59/38/40/554593840.db2.gz OHBCNQVUGPEUGT-OAHLLOKOSA-N 0 0 485.278 2.783 50 30 JFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008738599 554640074 /nfs/dbraw/zinc/64/00/74/554640074.db2.gz ZXOPNWMDEMHHIJ-HOGKFDNTSA-N 0 0 454.498 2.978 50 30 JFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000008741466 554643752 /nfs/dbraw/zinc/64/37/52/554643752.db2.gz LFZGDGPFNIJYQL-QHCPKHFHSA-N 0 0 463.534 2.947 50 30 JFEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000008744017 554646907 /nfs/dbraw/zinc/64/69/07/554646907.db2.gz LNFMMCDZUFREKO-JOCHJYFZSA-N 0 0 451.523 2.781 50 30 JFEARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000008752215 554653874 /nfs/dbraw/zinc/65/38/74/554653874.db2.gz KRPZFSQORMBXPC-OAHLLOKOSA-N 0 0 459.499 2.668 50 30 JFEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 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ZINC000008828078 554718141 /nfs/dbraw/zinc/71/81/41/554718141.db2.gz QLPRZURKOXCRHD-UMIMOJHWSA-N 0 0 482.521 2.627 50 30 JFEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008858456 554755468 /nfs/dbraw/zinc/75/54/68/554755468.db2.gz KHLSFADOAFMCII-QHCPKHFHSA-N 0 0 482.533 2.623 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1Cl ZINC000008859418 554755967 /nfs/dbraw/zinc/75/59/67/554755967.db2.gz PWLXYYYNUODYKM-FQEVSTJZSA-N 0 0 457.914 2.654 50 30 JFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1C ZINC000008860088 554756523 /nfs/dbraw/zinc/75/65/23/554756523.db2.gz OSKUFROUKFPIMP-QFIPXVFZSA-N 0 0 496.564 2.504 50 30 JFEARN COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872683 554769243 /nfs/dbraw/zinc/76/92/43/554769243.db2.gz HTHGVSLQSKDCME-HYARGMPZSA-N 0 0 450.459 2.815 50 30 JFEARN COc1ccc(O)c(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)c1 ZINC000008872781 554769544 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C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000101288179 569789746 /nfs/dbraw/zinc/78/97/46/569789746.db2.gz JESYZAVGWKODDD-MOBKVPTQSA-N 0 0 452.507 2.988 50 30 JFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1 ZINC000102876272 569826523 /nfs/dbraw/zinc/82/65/23/569826523.db2.gz DRSIDZJJUXTMBQ-HOGKFDNTSA-N 0 0 451.523 2.543 50 30 JFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1C ZINC000102931504 569828447 /nfs/dbraw/zinc/82/84/47/569828447.db2.gz LYXMICHSEKWPRL-ASBZNUFUSA-N 0 0 463.494 2.522 50 30 JFEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102934800 569829245 /nfs/dbraw/zinc/82/92/45/569829245.db2.gz KOJFXQZRHZTGPK-JBCNATCCSA-N 0 0 472.563 2.909 50 30 JFEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000046021807 569842350 /nfs/dbraw/zinc/84/23/50/569842350.db2.gz AUZGIBUCZXPHJZ-NRFANRHFSA-N 0 0 466.538 2.687 50 30 JFEARN 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COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1 ZINC000239174150 570049221 /nfs/dbraw/zinc/04/92/21/570049221.db2.gz PJNZPOURSDCNPX-VQUVXCFPSA-N 0 0 487.549 2.982 50 30 JFEARN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000239403351 570051567 /nfs/dbraw/zinc/05/15/67/570051567.db2.gz RVOHFQLIULTWCK-GNADVCDUSA-N 0 0 487.590 2.800 50 30 biogenic JFEARN C#CCOC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245280900 570062087 /nfs/dbraw/zinc/06/20/87/570062087.db2.gz VOHWOUQGTHVQLE-ZJSXRUAMSA-N 0 0 486.634 2.520 50 30 JFEARN CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=NNS(=O)(=O)c2ccccc2)C1 ZINC000252463186 570081388 /nfs/dbraw/zinc/08/13/88/570081388.db2.gz ZMRRYOQZAXZMSX-SFHVURJKSA-N 0 0 487.582 2.992 50 30 JFEARN COc1ccccc1CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 ZINC000252624819 570088053 /nfs/dbraw/zinc/08/80/53/570088053.db2.gz PVVWVDYBQFMUIC-UHFFFAOYSA-N 0 0 450.459 2.815 50 30 JFEARN COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c(OC)c1 ZINC000252675722 570093430 /nfs/dbraw/zinc/09/34/30/570093430.db2.gz UVOMCGOFZSQXSW-DEOSSOPVSA-N 0 0 477.586 2.907 50 30 JFEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccccc4OC)c(=O)n32)c(OC)c1 ZINC000252676269 570093560 /nfs/dbraw/zinc/09/35/60/570093560.db2.gz WOYMIFVNIZIMNJ-HSZRJFAPSA-N 0 0 464.543 2.850 50 30 JFEARN CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3ccc(O)c(O)c3)C1=O)O2 ZINC000253402906 570096672 /nfs/dbraw/zinc/09/66/72/570096672.db2.gz GTMGUNDXZWZLLX-CTSWPSOHSA-N 0 0 479.485 2.812 50 30 biogenic JFEARN CC(=O)O[C@@H]1CC[C@]2(/C=N/O)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000253530283 570102851 /nfs/dbraw/zinc/10/28/51/570102851.db2.gz XEZYOTFVCGERLI-LTTBCKIBSA-N 0 0 461.555 2.730 50 30 biogenic JFEARN N#Cc1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C#N)c(=O)c4ccc(c1=O)c2c34 ZINC000000912851 193962503 /nfs/dbraw/zinc/96/25/03/193962503.db2.gz 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