smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1 ZINC000003359305 204002177 /nfs/dbraw/zinc/00/21/77/204002177.db2.gz IUXPHPNKJXVTTH-UHFFFAOYSA-N 0 1 384.417 2.538 50 0 GFAAMN O=C(CN1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000003470200 204009276 /nfs/dbraw/zinc/00/92/76/204009276.db2.gz MIIJRRRAEOEFOS-UHFFFAOYSA-N 0 1 390.837 2.888 50 0 GFAAMN CCOc1ccc(S(=O)(=O)c2c[nH]c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000004169925 204030786 /nfs/dbraw/zinc/03/07/86/204030786.db2.gz LSWLDXQSXQEANG-UHFFFAOYSA-N 0 1 389.429 2.777 50 0 GFAAMN COc1ccccc1[C@@H]1c2ccc(O)cc2Oc2ncn(CCN(C)C)c(=N)c21 ZINC000005349074 204126804 /nfs/dbraw/zinc/12/68/04/204126804.db2.gz QLPZOIPFPSCMDP-LJQANCHMSA-N 0 1 392.459 2.924 50 0 GFAAMN CC[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O ZINC000006823685 204212641 /nfs/dbraw/zinc/21/26/41/204212641.db2.gz YHSVSQGARACEMW-HNNXBMFYSA-N 0 1 391.518 2.672 50 0 GFAAMN COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCCO)cc1 ZINC000006752898 204201382 /nfs/dbraw/zinc/20/13/82/204201382.db2.gz QEMJWJDMNAUYMH-FQEVSTJZSA-N 0 1 379.416 2.719 50 0 GFAAMN O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)C1CCN(C(=O)c2cccs2)CC1 ZINC000008751822 204288799 /nfs/dbraw/zinc/28/87/99/204288799.db2.gz FUZFDTLPEBWPSW-IBGZPJMESA-N 0 1 397.544 2.991 50 0 GFAAMN Cc1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)nnn1-c1ccc(C)cc1 ZINC000011692786 204351014 /nfs/dbraw/zinc/35/10/14/204351014.db2.gz WGPQGOONDGSEBL-UHFFFAOYSA-N 0 1 390.491 2.888 50 0 GFAAMN O=C(COc1coc(CN2CCC(Cc3ccccc3)CC2)cc1=O)NC1CC1 ZINC000036365774 205015378 /nfs/dbraw/zinc/01/53/78/205015378.db2.gz UUELFGVDSLEUFB-UHFFFAOYSA-N 0 1 396.487 2.752 50 0 GFAAMN CCCc1nc(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)n[nH]1 ZINC000036740913 205021841 /nfs/dbraw/zinc/02/18/41/205021841.db2.gz CZHHYQPYRSLXBO-CYBMUJFWSA-N 0 1 375.498 2.610 50 0 GFAAMN CCCc1n[nH]c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)n1 ZINC000036740913 205021843 /nfs/dbraw/zinc/02/18/43/205021843.db2.gz CZHHYQPYRSLXBO-CYBMUJFWSA-N 0 1 375.498 2.610 50 0 GFAAMN COc1ccccc1[C@H](CNC(=O)CCn1c(C)csc1=O)N1CCCC1 ZINC000036767593 205021873 /nfs/dbraw/zinc/02/18/73/205021873.db2.gz XDLQLBUJOMONIC-KRWDZBQOSA-N 0 1 389.521 2.570 50 0 GFAAMN COc1cccc(-c2noc(-c3ccc(N4CCN(C)[C@H](C)C4)nc3)n2)c1OC ZINC000039413291 205042154 /nfs/dbraw/zinc/04/21/54/205042154.db2.gz WJEXUZBZQMVNLE-CQSZACIVSA-N 0 1 395.463 2.956 50 0 GFAAMN O=C(NCc1cccs1)[C@H]1CCCN(C(=O)c2cc(-c3ccncc3)[nH]n2)C1 ZINC000046017313 205102053 /nfs/dbraw/zinc/10/20/53/205102053.db2.gz DNHKYVFNUYJQQD-HNNXBMFYSA-N 0 1 395.488 2.702 50 0 GFAAMN Cc1cccc(Cc2nc(CCNS(=O)(=O)c3ccccc3Cl)n[nH]2)c1 ZINC000064969872 205203579 /nfs/dbraw/zinc/20/35/79/205203579.db2.gz BSROAAIHKWRGPF-UHFFFAOYSA-N 0 1 390.896 2.878 50 0 GFAAMN CCc1nn(CC)c(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cn21 ZINC000065247296 205222550 /nfs/dbraw/zinc/22/25/50/205222550.db2.gz ZTRFGGRJGMZFTR-UHFFFAOYSA-N 0 1 380.857 2.533 50 0 GFAAMN CCC[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000067291743 205244310 /nfs/dbraw/zinc/24/43/10/205244310.db2.gz OPABXLSYTPOBNY-UHFFFAOYSA-N 0 1 376.457 2.820 50 0 GFAAMN CCC[N@H+]1CCc2nc(SCC(=O)Nc3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000067291743 205244314 /nfs/dbraw/zinc/24/43/14/205244314.db2.gz OPABXLSYTPOBNY-UHFFFAOYSA-N 0 1 376.457 2.820 50 0 GFAAMN Cc1nc(C)c(C(=O)N2CCN(c3ccc(Nc4ccncc4)nn3)CC2)s1 ZINC000067604499 205250829 /nfs/dbraw/zinc/25/08/29/205250829.db2.gz ZUPVCBRHKWOJQX-UHFFFAOYSA-N 0 1 395.492 2.651 50 0 GFAAMN Fc1ccc(-c2cn(CC3CCN(c4ncnc5[nH]cnc54)CC3)nn2)cc1 ZINC000067947267 205267790 /nfs/dbraw/zinc/26/77/90/205267790.db2.gz FGHQXERPKZXQAN-UHFFFAOYSA-N 0 1 378.415 2.667 50 0 GFAAMN COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCN(C(C)C)CC1 ZINC000069531732 205276763 /nfs/dbraw/zinc/27/67/63/205276763.db2.gz CRHCSPRHVWJTJW-KRWDZBQOSA-N 0 1 393.915 2.506 50 0 GFAAMN Cc1nn2c([n-]1)nc(C[N@H+]1CCC[C@H](C(=O)CCc3ccccc3)C1)cc2=O ZINC000072135563 205308562 /nfs/dbraw/zinc/30/85/62/205308562.db2.gz UIIDXHUESPGNOD-KRWDZBQOSA-N 0 1 379.464 2.552 50 0 GFAAMN COc1ccc(Oc2cccc(CN3CCN[C@@H](C(=O)NC4CC4)C3)c2)cc1 ZINC000072144250 205310219 /nfs/dbraw/zinc/31/02/19/205310219.db2.gz RZGBILOLVDQQGY-OAQYLSRUSA-N 0 1 381.476 2.540 50 0 GFAAMN O=C(c1cc(-c2ccc(O)cc2)[nH]n1)N1CCC[C@@]2(C1)C(=O)Nc1ccccc12 ZINC000072158752 205314049 /nfs/dbraw/zinc/31/40/49/205314049.db2.gz UNSJDGXKUBKDIN-QFIPXVFZSA-N 0 1 388.427 2.908 50 0 GFAAMN Cc1nc2ccc(C(=O)N3CCN(C4CCCC4)[C@@H](CCO)C3)cc2nc1C ZINC000072480487 205355585 /nfs/dbraw/zinc/35/55/85/205355585.db2.gz IHZBJYJRCFYKGN-IBGZPJMESA-N 0 1 382.508 2.698 50 0 GFAAMN CCn1c(CN(C)C)nnc1C1CCN(Cc2ccc(OC)c(F)c2)CC1 ZINC000077321854 205359528 /nfs/dbraw/zinc/35/95/28/205359528.db2.gz VTRAHWPBLIHKNE-UHFFFAOYSA-N 0 1 375.492 2.887 50 0 GFAAMN COc1cccc(CN2CCC[N@H+](C3CCCC3)CC2)c1O[C@H](C)C(=O)[O-] ZINC000077407454 205362637 /nfs/dbraw/zinc/36/26/37/205362637.db2.gz ZKBIMVQFRXQGLI-MRXNPFEDSA-N 0 1 376.497 2.997 50 0 GFAAMN CC(=O)c1cccc(C[N@H+]2CC3(C[C@H]2C(=O)[O-])CCN(C(=O)C2CC2)CC3)c1 ZINC000072418515 205347891 /nfs/dbraw/zinc/34/78/91/205347891.db2.gz VPGHGWFNTUZJMQ-IBGZPJMESA-N 0 1 384.476 2.567 50 0 GFAAMN NC(=O)[C@H]1CCCN(Cc2cc(Cl)ccc2OCCCn2ccnc2)C1 ZINC000223797970 206005718 /nfs/dbraw/zinc/00/57/18/206005718.db2.gz HEFQWIUCYCMLMJ-HNNXBMFYSA-N 0 1 376.888 2.703 50 0 GFAAMN Cc1ccc2c(c1)C(=O)N(CCC(=O)NC[C@@H](c1cccc(F)c1)N(C)C)C2=O ZINC000027592644 206014564 /nfs/dbraw/zinc/01/45/64/206014564.db2.gz DMIRWVDSPFENLE-IBGZPJMESA-N 0 1 397.450 2.539 50 0 GFAAMN CC(C)[C@@H](CNC(=O)c1cccc(CS(C)(=O)=O)c1)N1CCC(C)CC1 ZINC000032914896 206096675 /nfs/dbraw/zinc/09/66/75/206096675.db2.gz BLKIFVCQEKEFDX-LJQANCHMSA-N 0 1 380.554 2.718 50 0 GFAAMN Cc1cc(NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)cc(N2CCN(C)CC2)c1 ZINC000241653355 206126593 /nfs/dbraw/zinc/12/65/93/206126593.db2.gz PULFKLCKXJDOFI-HNNXBMFYSA-N 0 1 399.461 2.505 50 0 GFAAMN C[C@@H](NC(=O)c1cnc([C@H](C)O)s1)c1cc(F)ccc1N1CCN(C)CC1 ZINC000241862554 206128729 /nfs/dbraw/zinc/12/87/29/206128729.db2.gz SRARNODOLXSHSZ-OLZOCXBDSA-N 0 1 392.500 2.578 50 0 GFAAMN CC(=O)Nc1ccccc1CC(=O)NCCCN1CCN(c2ccccc2)CC1 ZINC000253433072 206147384 /nfs/dbraw/zinc/14/73/84/206147384.db2.gz RKBKARGLFIFKQT-UHFFFAOYSA-N 0 1 394.519 2.516 50 0 GFAAMN CCOC(=O)COCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000253428392 206147554 /nfs/dbraw/zinc/14/75/54/206147554.db2.gz JOIWGHXZMNTXJF-UHFFFAOYSA-N 0 1 382.504 2.973 50 0 GFAAMN O=C(CN1CCCCC1)NC[C@@H]1Cc2cc(-c3cnccn3)cc(Cl)c2O1 ZINC000299759917 206186999 /nfs/dbraw/zinc/18/69/99/206186999.db2.gz PBBUYKMMTALJHI-INIZCTEOSA-N 0 1 386.883 2.703 50 0 GFAAMN O=C(NCCc1nc(Cc2ccccc2)no1)c1ccc(CN2CCCC2)o1 ZINC000299771953 206189265 /nfs/dbraw/zinc/18/92/65/206189265.db2.gz YDRNGORDTMMVOI-UHFFFAOYSA-N 0 1 380.448 2.822 50 0 GFAAMN COCCN1C[C@@H](CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1=O ZINC000299787542 206189655 /nfs/dbraw/zinc/18/96/55/206189655.db2.gz OWFBVARWGNUPMJ-CQSZACIVSA-N 0 1 386.323 2.610 50 0 GFAAMN NC(=O)c1ccc2[nH]c(CN3CCC(O)(c4ccccc4)CC3)cc(=O)c2c1 ZINC000299791561 206192388 /nfs/dbraw/zinc/19/23/88/206192388.db2.gz FMLARETVXRNTRO-UHFFFAOYSA-N 0 1 377.444 2.523 50 0 GFAAMN CN1CCN(c2ccc(C(=O)NCc3nc(C4CCCCC4)no3)cc2)CC1 ZINC000223248260 136205651 /nfs/dbraw/zinc/20/56/51/136205651.db2.gz KUXFPBHRUGRLHU-UHFFFAOYSA-N 0 1 383.496 2.799 50 0 GFAAMN COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(Cl)c1Cl ZINC000018179218 551113430 /nfs/dbraw/zinc/11/34/30/551113430.db2.gz GECCKMOXTQEGGM-ZDUSSCGKSA-N 0 1 375.277 2.976 50 0 GFAAMN O=C(CSc1nc2n[nH]cc2c(=O)[nH]1)Nc1ccc(Br)cc1F ZINC000024746993 551119781 /nfs/dbraw/zinc/11/97/81/551119781.db2.gz UVILAIPBCRCATB-UHFFFAOYSA-N 0 1 398.217 2.691 50 0 GFAAMN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cn1C ZINC000031668805 551130247 /nfs/dbraw/zinc/13/02/47/551130247.db2.gz HYNXDIUGTBWLNZ-UHFFFAOYSA-N 0 1 375.422 2.500 50 0 GFAAMN CCCN1CCc2nc[nH]c2C12CCN(Cc1cnn3c1nc(C)cc3C)CC2 ZINC000096150710 570215433 /nfs/dbraw/zinc/21/54/33/570215433.db2.gz NAFLXEZARYPOHM-UHFFFAOYSA-N 0 1 393.539 2.829 50 0 GFAAMN C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC(NC(=O)CCc2ccccc2)CC1 ZINC000047894110 570216820 /nfs/dbraw/zinc/21/68/20/570216820.db2.gz QYHFEPVLBGYTQM-RTBURBONSA-N 0 1 385.552 2.989 50 0 GFAAMN Cc1nn2c(ncc3c(=O)n(-c4nnc[nH]4)ccc32)c1-c1cccc(Cl)c1 ZINC000019962586 570233897 /nfs/dbraw/zinc/23/38/97/570233897.db2.gz YBTPRCWFFJVKGC-UHFFFAOYSA-N 0 1 377.795 2.780 50 0 GFAAMN O=C(c1cc(-c2ccccc2F)[nH]n1)N1CCNC(=O)[C@@H]1c1ccc(F)cc1 ZINC000097532874 570245707 /nfs/dbraw/zinc/24/57/07/570245707.db2.gz VDZBVNOJODQTEX-SFHVURJKSA-N 0 1 382.370 2.668 50 0 GFAAMN O=c1cc(-c2ccncc2)nc(-c2ccc(C[N@@H+]3CCC[C@H](CO)C3)cc2)[nH]1 ZINC000048445050 570251501 /nfs/dbraw/zinc/25/15/01/570251501.db2.gz DDAWRYHIRPPZGX-KRWDZBQOSA-N 0 1 376.460 2.703 50 0 GFAAMN O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1)OCc1ccccc1 ZINC000097815395 570256861 /nfs/dbraw/zinc/25/68/61/570256861.db2.gz RFJOCPGZQJHBOQ-LBPRGKRZSA-N 0 1 382.342 2.569 50 0 GFAAMN Cc1ccc(CNC(=O)C[C@@H](C)CC2=Nc3ccccc3S(=O)(=O)N2)o1 ZINC000015826823 570267980 /nfs/dbraw/zinc/26/79/80/570267980.db2.gz NUCYGSODQAUIQP-LBPRGKRZSA-N 0 1 375.450 2.643 50 0 GFAAMN Cc1nc2ccc(CNC(=O)N3CCC([C@H](O)c4ccccn4)CC3)cc2[nH]1 ZINC000584901515 570271068 /nfs/dbraw/zinc/27/10/68/570271068.db2.gz MSUWRMSARCGSEZ-FQEVSTJZSA-N 0 1 379.464 2.922 50 0 GFAAMN CC(C)c1nc(CN2C[C@H]3C[N@@H+](Cc4cccs4)C[C@@]3(C(=O)[O-])C2)co1 ZINC000215575141 570290014 /nfs/dbraw/zinc/29/00/14/570290014.db2.gz MAPYPOKJVGCJPY-LIRRHRJNSA-N 0 1 375.494 2.878 50 0 GFAAMN COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O ZINC000205961634 570345991 /nfs/dbraw/zinc/34/59/91/570345991.db2.gz SOFZZLPLJSUYGA-OAHLLOKOSA-N 0 1 375.384 2.643 50 0 GFAAMN CNC(=O)c1ccc([C@H]2CCCN2C(=O)c2ccccc2-c2nnc[nH]2)s1 ZINC000023582117 570366324 /nfs/dbraw/zinc/36/63/24/570366324.db2.gz NCTIIMCPHWMOIY-CQSZACIVSA-N 0 1 381.461 2.870 50 0 GFAAMN C=C1c2ccccc2C(=O)N1CCC(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000012997194 570411016 /nfs/dbraw/zinc/41/10/16/570411016.db2.gz GRSXYVSRKMPQON-UHFFFAOYSA-N 0 1 397.519 2.655 50 0 GFAAMN COc1ccc2[nH]c(CCN(C)C(=O)CCN3Cc4ccccc4C3)nc2c1 ZINC000222485026 570412303 /nfs/dbraw/zinc/41/23/03/570412303.db2.gz IRUWOQGQPWEYOV-UHFFFAOYSA-N 0 1 378.476 2.978 50 0 GFAAMN Cc1cc(C[C@@H](C)NC(=O)C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)n[nH]1 ZINC000130691303 570464768 /nfs/dbraw/zinc/46/47/68/570464768.db2.gz ZGUICBRSTIPFJO-GFCCVEGCSA-N 0 1 397.410 2.730 50 0 GFAAMN O=C(COc1ccc2ccc(=O)oc2c1)N1CCCN(Cc2ccccc2)CC1 ZINC000029093768 570468381 /nfs/dbraw/zinc/46/83/81/570468381.db2.gz SRIOMNLBBGPNOY-UHFFFAOYSA-N 0 1 392.455 2.906 50 0 GFAAMN COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccnn1C ZINC000012058114 570603529 /nfs/dbraw/zinc/60/35/29/570603529.db2.gz LHWJMQXKWQUGSQ-UHFFFAOYSA-N 0 1 388.487 2.560 50 0 GFAAMN CCc1ccc([C@@H](CNS(=O)(=O)c2ccc(C(=O)[O-])cc2)[NH+](C)C)cc1 ZINC000013073224 570745068 /nfs/dbraw/zinc/74/50/68/570745068.db2.gz HTBILOFQKIBBNA-GOSISDBHSA-N 0 1 376.478 2.528 50 0 GFAAMN 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/nfs/dbraw/zinc/11/98/39/208119839.db2.gz AUESHHFSWASEFZ-UHFFFAOYSA-N 0 1 396.410 2.857 50 0 GFAAMN CCc1[nH]nc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)c1C ZINC000095362559 208163203 /nfs/dbraw/zinc/16/32/03/208163203.db2.gz ZGJUNCNRYMFMNQ-IOMROCGXSA-N 0 1 380.492 2.689 50 0 GFAAMN COc1ccc(CN2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)c(F)c1 ZINC000095370014 208166724 /nfs/dbraw/zinc/16/67/24/208166724.db2.gz OJMZKIIDVIFHCF-INIZCTEOSA-N 0 1 384.459 2.587 50 0 GFAAMN O=C(Cc1ccc([O-])c(Cl)c1)N1C[C@H](CO)[C@H](C[NH+]2CCCCCC2)C1 ZINC000091943120 208144261 /nfs/dbraw/zinc/14/42/61/208144261.db2.gz IOWYOKYJCYCDBB-IAGOWNOFSA-N 0 1 380.916 2.531 50 0 GFAAMN O=C(c1ccc2[nH]nnc2c1)N1CCC[C@@H](c2nccn2Cc2ccncc2)C1 ZINC000095506155 208207036 /nfs/dbraw/zinc/20/70/36/208207036.db2.gz SEAISECFMMNMRU-QGZVFWFLSA-N 0 1 387.447 2.618 50 0 GFAAMN CCOC(=O)c1n[nH]c([C@@H](OC(=O)c2cc(C(C)C)nn2C)c2ccccc2)n1 ZINC000095447822 208183004 /nfs/dbraw/zinc/18/30/04/208183004.db2.gz QPBQDXFKRCRWGB-INIZCTEOSA-N 0 1 397.435 2.785 50 0 GFAAMN COc1ccc(-c2[nH]ncc2C(=O)Nc2ccc3ncn(C)c(=O)c3c2)cc1 ZINC000095474498 208193402 /nfs/dbraw/zinc/19/34/02/208193402.db2.gz CHTQVGLTMXAYAU-UHFFFAOYSA-N 0 1 375.388 2.585 50 0 GFAAMN CCCCc1ncc(CN2C[C@H]3CC[C@@H](C2)C(=O)N3Cc2c(C)noc2C)[nH]1 ZINC000095523680 208222922 /nfs/dbraw/zinc/22/29/22/208222922.db2.gz LTRMVTQAEZDWQY-FUHWJXTLSA-N 0 1 385.512 2.980 50 0 GFAAMN CCN1CCc2nc[nH]c2C12CCN(C(=O)c1ccc3[nH]c(C)nc3c1)CC2 ZINC000095526032 208224048 /nfs/dbraw/zinc/22/40/48/208224048.db2.gz ZCJWLVSDCKMCJT-UHFFFAOYSA-N 0 1 378.480 2.604 50 0 GFAAMN COc1ccc(CN2CCC(c3nnc(Cn4cccn4)n3C)CC2)c(F)c1 ZINC000096138677 208267727 /nfs/dbraw/zinc/26/77/27/208267727.db2.gz BAJMSMVAWYNGNI-UHFFFAOYSA-N 0 1 384.459 2.587 50 0 GFAAMN Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)[nH]n3)CC2)c(C)c1 ZINC000096324853 208308544 /nfs/dbraw/zinc/30/85/44/208308544.db2.gz RZXBKFUUPVNMPL-UHFFFAOYSA-N 0 1 389.459 2.687 50 0 GFAAMN O=C(NC[C@H](c1ccc(F)cc1)N1CCCC1)c1ccccc1-c1nn[nH]n1 ZINC000097179409 208343267 /nfs/dbraw/zinc/34/32/67/208343267.db2.gz NPEAIOKVEZCQCH-GOSISDBHSA-N 0 1 380.427 2.573 50 0 GFAAMN C[C@H](NC(=O)CCc1n[nH]c2c1CCCC2)c1ccc(S(C)(=O)=O)cc1 ZINC000097619188 208360009 /nfs/dbraw/zinc/36/00/09/208360009.db2.gz DHSZZUUAINEUFY-ZDUSSCGKSA-N 0 1 375.494 2.502 50 0 GFAAMN Cc1cccn2c(CC(=O)N[C@H]3CCCN(Cc4cccc(O)c4)C3)cnc12 ZINC000097729587 208360983 /nfs/dbraw/zinc/36/09/83/208360983.db2.gz GNTIITWENONDBN-SFHVURJKSA-N 0 1 378.476 2.672 50 0 GFAAMN CC(=O)c1nn(-c2ccccc2C)c2c(O)n(-c3ccccc3Cl)c(O)c12 ZINC000100074409 208371390 /nfs/dbraw/zinc/37/13/90/208371390.db2.gz FDNWFVRBCSOHLB-AEFFLSMTSA-N 0 1 381.819 2.972 50 0 GFAAMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCC[C@H]43)C2=O)cc1 ZINC000229958802 209003831 /nfs/dbraw/zinc/00/38/31/209003831.db2.gz PTKLITULSWPWCX-PGRDOPGGSA-N 0 1 375.428 2.994 50 0 GFAAMN O=S(=O)(CCOc1ccccc1)NCC1CCN(Cc2ccsc2)CC1 ZINC000096025842 209007175 /nfs/dbraw/zinc/00/71/75/209007175.db2.gz DXZDZQDSRXWJOP-UHFFFAOYSA-N 0 1 394.562 2.959 50 0 GFAAMN O=c1nc(C[N@H+]2CCc3nnc(-c4ccccc4)n3CC2)[n-]c2ccsc21 ZINC000253536416 209044065 /nfs/dbraw/zinc/04/40/65/209044065.db2.gz QALJBXSBCZSREF-UHFFFAOYSA-N 0 1 378.461 2.714 50 0 GFAAMN O=c1nc(C[N@@H+]2CCc3nnc(-c4ccccc4)n3CC2)[n-]c2ccsc21 ZINC000253536416 209044070 /nfs/dbraw/zinc/04/40/70/209044070.db2.gz QALJBXSBCZSREF-UHFFFAOYSA-N 0 1 378.461 2.714 50 0 GFAAMN CCc1ccc(C(=O)N2CCc3nc(-c4ccc(C(N)=O)cc4)[nH]c3C2)s1 ZINC000252499319 209034668 /nfs/dbraw/zinc/03/46/68/209034668.db2.gz RYSXDIGOKAWMFE-UHFFFAOYSA-N 0 1 380.473 2.998 50 0 GFAAMN COc1c(C)cc(-c2cccc(C(=O)NC[C@@H]3CN(C)CCN3C)c2)cc1C ZINC000299801168 209091390 /nfs/dbraw/zinc/09/13/90/209091390.db2.gz YXEMCMZKWUGDHS-OAQYLSRUSA-N 0 1 381.520 2.955 50 0 GFAAMN O=C(CCn1nnc2ccccc21)NC[C@@H](c1ccc(F)cc1)N1CCCC1 ZINC000299787740 209088780 /nfs/dbraw/zinc/08/87/80/209088780.db2.gz XQEQTHLKJSFIIK-FQEVSTJZSA-N 0 1 381.455 2.914 50 0 GFAAMN CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(c3ccccc3Cl)CC2)C1 ZINC000058161471 136154682 /nfs/dbraw/zinc/15/46/82/136154682.db2.gz ULCDONSATCAQEK-KRWDZBQOSA-N 0 1 394.947 2.528 50 0 GFAAMN Cc1cc(C)nc(N2CCC(C(=O)Nc3cccc(-c4nnc[nH]4)c3)CC2)n1 ZINC000079474393 136173113 /nfs/dbraw/zinc/17/31/13/136173113.db2.gz VKIZCFFPVRNSIL-UHFFFAOYSA-N 0 1 377.452 2.734 50 0 GFAAMN COc1cccc(N2C[C@@H](Cc3ccccc3)N(C(=O)c3ccn[nH]3)CC2=O)c1 ZINC000082127289 136173915 /nfs/dbraw/zinc/17/39/15/136173915.db2.gz AQDZQQQNSBHRLH-GOSISDBHSA-N 0 1 390.443 2.519 50 0 GFAAMN CN1CCN(Cc2ccc(N3CCC[C@H](c4nccn4CC4CC4)C3)nc2)CC1 ZINC000095518499 136180835 /nfs/dbraw/zinc/18/08/35/136180835.db2.gz RLGJCFWWPVRNTD-NRFANRHFSA-N 0 1 394.567 2.820 50 0 GFAAMN CN1CCN(c2ncnc3ccc(-c4ccc(C(N)=O)c(Cl)c4)cc32)CC1 ZINC000096150532 136184564 /nfs/dbraw/zinc/18/45/64/136184564.db2.gz ZFLGTBCZIAVZQI-UHFFFAOYSA-N 0 1 381.867 2.801 50 0 GFAAMN COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 ZINC000005154099 136194578 /nfs/dbraw/zinc/19/45/78/136194578.db2.gz PVBHXLJYYPXMGT-UHFFFAOYSA-N 0 1 390.436 2.861 50 0 GFAAMN CCOC(=O)C[C@](C)(NC(=O)CCN1CCN(c2ccccc2)CC1)C(C)C ZINC000170599910 136198859 /nfs/dbraw/zinc/19/88/59/136198859.db2.gz ZPAZAHOALJYEBN-QFIPXVFZSA-N 0 1 389.540 2.683 50 0 GFAAMN CCN1C[C@H](NC(=O)c2cccc(-c3cnc4ccccc4n3)c2)[C@@H](OC)C1 ZINC000426689139 527989501 /nfs/dbraw/zinc/98/95/01/527989501.db2.gz IAXZSFKYQCOGJF-SFTDATJTSA-N 0 1 376.460 2.746 50 0 GFAAMN CCOC(=O)[C@@H]1CCCN(c2nc3n[nH]nc3c(Nc3ccc(C)cc3)n2)C1 ZINC000062022655 535525727 /nfs/dbraw/zinc/52/57/27/535525727.db2.gz LZPRITGJDQERDO-CYBMUJFWSA-N 0 1 381.440 2.579 50 0 GFAAMN COc1ccc(N2C[C@@H](C)N(C(=O)c3nc4ccc(F)cc4[nH]3)CC2=O)cc1 ZINC000077320136 536708519 /nfs/dbraw/zinc/70/85/19/536708519.db2.gz LGBCJTTUYHQNCS-GFCCVEGCSA-N 0 1 382.395 2.588 50 0 GFAAMN COc1ccc(NC(=O)CCN2CCN(c3ncnc4ccsc43)CC2)cc1 ZINC000124392805 536759872 /nfs/dbraw/zinc/75/98/72/536759872.db2.gz RMMFARIWPUUQFS-UHFFFAOYSA-N 0 1 397.504 2.851 50 0 GFAAMN COC(=O)c1cc(NC(=O)c2ccccc2NS(C)(=O)=O)ccc1Cl ZINC000006267396 551098679 /nfs/dbraw/zinc/09/86/79/551098679.db2.gz RLHYRVGGTNVKCB-UHFFFAOYSA-N 0 1 382.825 2.750 50 0 GFAAMN CN(C(=O)c1csc(NC(=O)c2cccc(Cl)c2)n1)[C@@H]1CCN(C)C1 ZINC000040355259 551134372 /nfs/dbraw/zinc/13/43/72/551134372.db2.gz BPSNDKPBOHVWSH-CYBMUJFWSA-N 0 1 378.885 2.825 50 0 GFAAMN CSc1ccc(C[N@H+]2C[C@@H]3CN(Cc4cccnc4)C[C@]3(C(=O)[O-])C2)cc1 ZINC000215271663 570286808 /nfs/dbraw/zinc/28/68/08/570286808.db2.gz VVTROCJKQLYQMR-WIYYLYMNSA-N 0 1 383.517 2.822 50 0 GFAAMN CSc1ccc(CN2C[C@@H]3C[N@H+](Cc4cccnc4)C[C@]3(C(=O)[O-])C2)cc1 ZINC000215271663 570286809 /nfs/dbraw/zinc/28/68/09/570286809.db2.gz VVTROCJKQLYQMR-WIYYLYMNSA-N 0 1 383.517 2.822 50 0 GFAAMN CSc1ccc(CN2C[C@@H]3C[N@@H+](Cc4cccnc4)C[C@]3(C(=O)[O-])C2)cc1 ZINC000215271663 570286810 /nfs/dbraw/zinc/28/68/10/570286810.db2.gz VVTROCJKQLYQMR-WIYYLYMNSA-N 0 1 383.517 2.822 50 0 GFAAMN COc1ccc(-c2ccccc2)cc1NC(=O)N1CCN2CCN(C)C[C@@H]2C1 ZINC000108405757 570312773 /nfs/dbraw/zinc/31/27/73/570312773.db2.gz KKBFWOZCKQXXEE-LJQANCHMSA-N 0 1 380.492 2.826 50 0 GFAAMN COc1ccccc1C[C@H](CNC(=O)[C@H]1CCC[N@H+]1Cc1ccccc1)C(=O)[O-] ZINC000237271308 570342147 /nfs/dbraw/zinc/34/21/47/570342147.db2.gz PSEKEIVKYCGRRH-WOJBJXKFSA-N 0 1 396.487 2.719 50 0 GFAAMN CC(=O)c1nn(-c2ccc(C)cc2)c2c(O)n(-c3ccccc3Cl)c(O)c12 ZINC000004863145 570350524 /nfs/dbraw/zinc/35/05/24/570350524.db2.gz IPNTUDDADOYJGS-AEFFLSMTSA-N 0 1 381.819 2.972 50 0 GFAAMN COc1ccnc(C[S@@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC ZINC000004676424 570392588 /nfs/dbraw/zinc/39/25/88/570392588.db2.gz IQPSEEYGBUAQFF-SANMLTNESA-N 0 1 383.376 2.884 50 0 fda GFAAMN O=C([C@@H]1CCCCN1Cc1ccccc1)N1CCC(O)(c2cccnc2)CC1 ZINC000223296411 570456517 /nfs/dbraw/zinc/45/65/17/570456517.db2.gz WFZOCKVSUWHQDT-NRFANRHFSA-N 0 1 379.504 2.946 50 0 GFAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(Cl)(Cl)Cl ZINC000005925825 570462028 /nfs/dbraw/zinc/46/20/28/570462028.db2.gz RKCDHWUWRLIPDQ-UHFFFAOYSA-N 0 1 395.655 2.586 50 0 GFAAMN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccs2)N(CCN(C)C)C1=O ZINC000006660673 570524255 /nfs/dbraw/zinc/52/42/55/570524255.db2.gz NJIJFDLYKYIDQO-KRWDZBQOSA-N 0 1 384.457 2.970 50 0 GFAAMN CCCC[C@@H](O)CN1CCN(Cc2nc(C(=O)N(CCC)CCC)co2)CC1 ZINC000034677653 570542979 /nfs/dbraw/zinc/54/29/79/570542979.db2.gz QOTVEYQMFWZLPH-GOSISDBHSA-N 0 1 394.560 2.606 50 0 GFAAMN CCOC(=O)c1c(C)c(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c(C)n1C ZINC000064863082 570571360 /nfs/dbraw/zinc/57/13/60/570571360.db2.gz KJYXBAKEJYGUEB-UHFFFAOYSA-N 0 1 396.465 2.637 50 0 GFAAMN CN(Cc1n[nH]c2c1CCCC2)C(=O)c1cn(C/C=C/c2ccccc2)nn1 ZINC000011935717 570593442 /nfs/dbraw/zinc/59/34/42/570593442.db2.gz PSDGXDYRKQQFMD-JXMROGBWSA-N 0 1 376.464 2.866 50 0 GFAAMN Cc1ccc(Cc2nc(CCNS(=O)(=O)c3cccc(Cl)c3)n[nH]2)cc1 ZINC000064969658 570620135 /nfs/dbraw/zinc/62/01/35/570620135.db2.gz RTRWUUIBUYOZCE-UHFFFAOYSA-N 0 1 390.896 2.878 50 0 GFAAMN Cc1c(Cl)cccc1S(=O)(=O)NCCc1n[nH]c(Cc2ccccc2)n1 ZINC000064969919 570620164 /nfs/dbraw/zinc/62/01/64/570620164.db2.gz QCQOXSUWYCROOG-UHFFFAOYSA-N 0 1 390.896 2.878 50 0 GFAAMN 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382.508 2.536 50 0 GFAAMN CC(C)N1CCN(Cc2nc(-c3ccc(N4CCC[C@@H](C)C4)nc3)no2)CC1 ZINC000065216075 136160281 /nfs/dbraw/zinc/16/02/81/136160281.db2.gz CCFUZWSAIINVPE-QGZVFWFLSA-N 0 1 384.528 2.894 50 0 GFAAMN Cc1ccccc1N1CCN(C(=O)Cc2nc3ccc(Cl)cc3[nH]2)CC1=O ZINC000082120140 136173725 /nfs/dbraw/zinc/17/37/25/136173725.db2.gz QXBWUIFPMDXCCW-UHFFFAOYSA-N 0 1 382.851 2.943 50 0 GFAAMN CC(C)CN1CCO[C@H](CNC(=O)COc2ccc(Cl)c3cccnc23)C1 ZINC000039983557 221895543 /nfs/dbraw/zinc/89/55/43/221895543.db2.gz QKEUMOXPTNXNEH-OAHLLOKOSA-N 0 1 391.899 2.740 50 0 GFAAMN CC[N@H+]1CCC[C@H]1Cn1c2ccc(C(=O)[O-])cc2n(C[C@@H]2CCCCO2)c1=O ZINC000055283501 222021132 /nfs/dbraw/zinc/02/11/32/222021132.db2.gz YOIJEDREJXBJAM-IRXDYDNUSA-N 0 1 387.480 2.555 50 0 GFAAMN O=C(NCCc1nnc(-c2ccc3c(c2)OCO3)[nH]1)c1ccc(F)cc1Cl ZINC000064969407 222090885 /nfs/dbraw/zinc/09/08/85/222090885.db2.gz UGLYJCDFSTZUFV-UHFFFAOYSA-N 0 1 388.786 2.965 50 0 GFAAMN O=C(NC[C@H]1CCN(c2ccc(Cl)cc2)C1)N1CCN(CC2CC2)CC1 ZINC000065523053 222132711 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CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@H]1c1cc(C)ccc1C ZINC000020482059 570261888 /nfs/dbraw/zinc/26/18/88/570261888.db2.gz PBDPJZQVQVIBGS-SFHVURJKSA-N 0 1 389.521 2.523 50 0 GFAAMN CN1CCN([C@H](CNC(=O)c2cc(-c3ccco3)on2)c2ccc(F)cc2)CC1 ZINC000049490330 570268091 /nfs/dbraw/zinc/26/80/91/570268091.db2.gz QQLWSTOGXGTOCX-GOSISDBHSA-N 0 1 398.438 2.792 50 0 GFAAMN COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1)C(C)C ZINC000020730459 570277243 /nfs/dbraw/zinc/27/72/43/570277243.db2.gz YUNWTYSUGMTMCK-RDJZCZTQSA-N 0 1 390.871 2.918 50 0 GFAAMN CC(=O)c1ccc(NC(=O)CC2C(=O)Nc3nc(-c4ccccc4)nn32)cc1 ZINC000020731123 570277461 /nfs/dbraw/zinc/27/74/61/570277461.db2.gz WDRICCJVNAHBKO-MRXNPFEDSA-N 0 1 375.388 2.670 50 0 GFAAMN COc1cccc(-c2nc3c([nH]2)CN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC3)c1 ZINC000215234758 570286382 /nfs/dbraw/zinc/28/63/82/570286382.db2.gz FTOCXCKTVKQWNG-GOSISDBHSA-N 0 1 376.460 2.540 50 0 GFAAMN CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)n[nH]2)cc1 ZINC000021017120 570287698 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