smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000013586852 210070827 /nfs/dbraw/zinc/07/08/27/210070827.db2.gz CQDVKAKVXRIKJR-VRHYFIDDSA-N 1 1 386.495 4.542 1 0 GJAFMO Oc1ccc2c(c1)[C@]13CC[N@H+](CC4CC4)C[C@@]1(C2)Cc1c2ccccc2[nH]c1C3 ZINC000062179072 205185428 /nfs/dbraw/zinc/18/54/28/205185428.db2.gz KSZYKGRYELDMJF-CLJLJLNGSA-N 1 1 384.523 4.568 1 0 GJAFMO O=C(N[C@H]1CC[C@H]2C[N@H+](Cc3cccc(C(F)(F)F)c3)C[C@H]21)C1CCCCC1 ZINC000084670336 211172800 /nfs/dbraw/zinc/17/28/00/211172800.db2.gz XNKSVMFXAYUCSO-SXLOBPIMSA-N 1 1 394.481 4.612 1 0 GJAFMO Cc1cc2nc(n1)Nc1cccc(c1)C[N@H+](C)C/C=C/CCOc1cccc-2c1 ZINC000073198079 211125769 /nfs/dbraw/zinc/12/57/69/211125769.db2.gz KEQKYXVIVJFQSZ-ONEGZZNKSA-N 1 1 386.499 4.966 1 0 GJAFMO Cc1cc2nc(n1)Nc1cccc(c1)C[N@@H+](C)C/C=C/CCOc1cccc-2c1 ZINC000073198079 211125772 /nfs/dbraw/zinc/12/57/72/211125772.db2.gz KEQKYXVIVJFQSZ-ONEGZZNKSA-N 1 1 386.499 4.966 1 0 GJAFMO COc1ccc(C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cc1O ZINC000019637931 210277594 /nfs/dbraw/zinc/27/75/94/210277594.db2.gz FQQWOZZOFWOYHD-XMMPIXPASA-N 1 1 391.467 4.545 1 0 GJAFMO COc1ccc(C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cc1O ZINC000019637931 210277597 /nfs/dbraw/zinc/27/75/97/210277597.db2.gz FQQWOZZOFWOYHD-XMMPIXPASA-N 1 1 391.467 4.545 1 0 GJAFMO O[C@@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)[N@@H+](Cc1ccccc1Cl)CC2 ZINC000013139799 210052729 /nfs/dbraw/zinc/05/27/29/210052729.db2.gz DHAIHTADTTVAFV-CDNPAEQRSA-N 1 1 399.918 4.937 1 0 GJAFMO CCCc1cc(OC)c(C[C@@H]2c3cc(O)c(Cl)cc3CC[N@H+]2C)cc1OC ZINC000000598818 209250195 /nfs/dbraw/zinc/25/01/95/209250195.db2.gz MGBDPWBQYMLBMQ-LJQANCHMSA-N 1 1 389.923 4.787 1 0 GJAFMO CCCc1cc(OC)c(C[C@@H]2c3cc(O)c(Cl)cc3CC[N@@H+]2C)cc1OC ZINC000000598818 209250196 /nfs/dbraw/zinc/25/01/96/209250196.db2.gz MGBDPWBQYMLBMQ-LJQANCHMSA-N 1 1 389.923 4.787 1 0 GJAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCC[C@H]1O ZINC000003828836 204020315 /nfs/dbraw/zinc/02/03/15/204020315.db2.gz XBTDIGWGOZVBHQ-WOJBJXKFSA-N 1 1 386.455 4.559 1 0 GJAFMO CCCC[N@@H+](CC)CCNC(=O)c1ccc2c(c1)nc1c(c2Cl)CCCC1 ZINC000004958398 204095743 /nfs/dbraw/zinc/09/57/43/204095743.db2.gz WNIWGIPDBPZRPF-UHFFFAOYSA-N 1 1 387.955 4.619 1 0 GJAFMO C[NH+]1CCN([C@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151857 205389099 /nfs/dbraw/zinc/38/90/99/205389099.db2.gz PXCTTXCLRZRPBU-DYESRHJHSA-N 1 1 375.343 4.697 1 0 GJAFMO C[NH+]1CCN([C@@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151861 205390149 /nfs/dbraw/zinc/39/01/49/205390149.db2.gz PXCTTXCLRZRPBU-UWJYYQICSA-N 1 1 375.343 4.697 1 0 GJAFMO COc1ccc2[nH]cc(C[N@@H+]3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1 ZINC000101185186 211396979 /nfs/dbraw/zinc/39/69/79/211396979.db2.gz HFZAKKDYDONOQJ-MOJGAOKDSA-N 1 1 396.918 4.845 1 0 GJAFMO O=C(N[C@H]1CC[C@@H]2C[N@@H+](CC3CCCC3)C[C@@H]21)c1cc(Cl)cc(Cl)c1 ZINC000066111938 211002088 /nfs/dbraw/zinc/00/20/88/211002088.db2.gz HIKZIXQNTWPXDY-CCKFTAQKSA-N 1 1 381.347 4.624 1 0 GJAFMO CN(C)c1ccc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000066167318 222139678 /nfs/dbraw/zinc/13/96/78/222139678.db2.gz DXBQZFDFJNZGPE-UHFFFAOYSA-N 1 1 385.511 4.563 1 0 GJAFMO O[C@@H](C[N@@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccccc1Br ZINC000013766703 210090821 /nfs/dbraw/zinc/09/08/21/210090821.db2.gz VNTZPQSLIJCQKU-RHXYGLJOSA-N 1 1 386.333 4.893 1 0 GJAFMO O[C@@H](C[N@@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1 ZINC000013766711 210089787 /nfs/dbraw/zinc/08/97/87/210089787.db2.gz MFENLEFQLPLCJU-KRIYCRJKSA-N 1 1 386.333 4.893 1 0 GJAFMO C[C@H](C[N@H+]1CC[C@]2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1 ZINC000013475623 210063778 /nfs/dbraw/zinc/06/37/78/210063778.db2.gz VCCBCXVFGHTDQN-FMNCTDSISA-N 1 1 379.544 4.912 1 0 GJAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCC[C@@H]1O ZINC000002005148 209343758 /nfs/dbraw/zinc/34/37/58/209343758.db2.gz XBTDIGWGOZVBHQ-PMACEKPBSA-N 1 1 386.455 4.559 1 0 GJAFMO CC(C)C[N@H+]1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13 ZINC000058603214 205177443 /nfs/dbraw/zinc/17/74/43/205177443.db2.gz LRXLXNDXXNBZCL-HUROMRQRSA-N 1 1 398.550 4.880 1 0 in-vivo GJAFMO Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CC[N@H+](CCc3ccccc3)C[C@@H]1O2 ZINC000096927515 211352827 /nfs/dbraw/zinc/35/28/27/211352827.db2.gz VLHLEVKJVUXSNX-SVBPBHIXSA-N 1 1 399.534 4.972 1 0 GJAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1 ZINC000096929228 211352318 /nfs/dbraw/zinc/35/23/18/211352318.db2.gz HRBZUPUFDRNIMJ-IIBYNOLFSA-N 1 1 383.923 4.655 1 0 GJAFMO OC[C@@H]1Nc2ccc(-c3ccccc3)cc2[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(F)cc1 ZINC000095877411 211282037 /nfs/dbraw/zinc/28/20/37/211282037.db2.gz WREHTNPVNDWWAK-TUSQITKMSA-N 1 1 388.486 4.842 1 0 GJAFMO C[N@@H+]1C/C=C/CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 ZINC000082156684 211163458 /nfs/dbraw/zinc/16/34/58/211163458.db2.gz MDPQZSCXKLJMQD-NSCUHMNNSA-N 1 1 390.462 4.797 1 0 GJAFMO C[N@H+]1C/C=C/CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 ZINC000082156684 211163463 /nfs/dbraw/zinc/16/34/63/211163463.db2.gz MDPQZSCXKLJMQD-NSCUHMNNSA-N 1 1 390.462 4.797 1 0 GJAFMO CC1=Nc2ccc(Cl)cc2[C@@H](c2cccc(O)c2)N1CC[NH+]1CCCCC1 ZINC000072122740 211071321 /nfs/dbraw/zinc/07/13/21/211071321.db2.gz HBKDSOFTLPIJDJ-JOCHJYFZSA-N 1 1 383.923 4.986 1 0 GJAFMO Cc1c(C2CC2)[nH+]c2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)cc3)cn12 ZINC000043024628 210804776 /nfs/dbraw/zinc/80/47/76/210804776.db2.gz RDMFLPVCZMTDDR-UHFFFAOYSA-N 1 1 386.430 4.974 1 0 GJAFMO OC[C@@]1(Cc2cccc(Cl)c2)CCC[N@@H+](Cc2ccc3cc(F)ccc3n2)C1 ZINC000013595164 221277302 /nfs/dbraw/zinc/27/73/02/221277302.db2.gz JJNLXONZPYBNTJ-HSZRJFAPSA-N 1 1 398.909 4.845 3 0 GJAFMO c1ccn2c(c1)[nH+]c(-c1ccc(N3CCOCC3)cc1)c2NC1CCCCC1 ZINC000073297180 136171457 /nfs/dbraw/zinc/17/14/57/136171457.db2.gz YHLCSPQXIWZBRC-UHFFFAOYSA-N 1 1 376.504 4.583 1 0 GJAFMO Brc1ccc2ccn(CC[N@H+]3CCCN(c4ccccc4)CC3)c2c1 ZINC000013817621 210092776 /nfs/dbraw/zinc/09/27/76/210092776.db2.gz FZRBUYBBOIQRGF-UHFFFAOYSA-N 1 1 398.348 4.616 1 0 GJAFMO O=C1Nc2cccc3c2[C@@]1(CCCC[N@@H+]1CCc2c4ccccc4[nH]c2C1)CCC3 ZINC000003941385 204022638 /nfs/dbraw/zinc/02/26/38/204022638.db2.gz FDHWGBQQOFQIKJ-AREMUKBSSA-N 1 1 399.538 4.923 1 0 GJAFMO O=C1Nc2cccc3c2[C@@]1(CCCC[N@H+]1CCc2c4ccccc4[nH]c2C1)CCC3 ZINC000003941385 204022641 /nfs/dbraw/zinc/02/26/41/204022641.db2.gz FDHWGBQQOFQIKJ-AREMUKBSSA-N 1 1 399.538 4.923 1 0 GJAFMO OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1c[nH]c2ccccc12 ZINC000040392935 205062671 /nfs/dbraw/zinc/06/26/71/205062671.db2.gz NXGXYFWRVCUKFN-DETIRCLXSA-N 1 1 380.919 4.878 1 0 in-vitro GJAFMO Cc1c[nH+]cn1CCCN1Cc2c(sc(C)c2-c2ccccc2)NC1=S ZINC000045303166 205094916 /nfs/dbraw/zinc/09/49/16/205094916.db2.gz NAZRETGWZNRGHW-UHFFFAOYSA-N 1 1 382.558 4.831 1 0 GJAFMO [NH3+][C@H](c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1)c1ccccc1 ZINC000061927303 205184354 /nfs/dbraw/zinc/18/43/54/205184354.db2.gz QECDSJVFUBDZOA-HNNXBMFYSA-N 1 1 392.406 4.854 3 0 GJAFMO C[C@H]1C[N@@H+](Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000071317946 205281405 /nfs/dbraw/zinc/28/14/05/205281405.db2.gz IORJDNYKXIMYCK-WMLDXEAASA-N 1 1 388.437 4.613 1 0 GJAFMO C[N@@H+](Cc1cccc(I)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095562166 211277370 /nfs/dbraw/zinc/27/73/70/211277370.db2.gz FCRPXAAHDVYPCS-RDJZCZTQSA-N 1 1 381.301 4.715 1 0 GJAFMO COc1cc(C)c2nc3n[nH]c(C)c3c(C[N@H+]3CCC[C@@H](C(F)(F)F)C3)c2c1 ZINC000073166977 211125446 /nfs/dbraw/zinc/12/54/46/211125446.db2.gz PYMDZQJEBYTAEQ-CYBMUJFWSA-N 1 1 392.425 4.511 1 0 GJAFMO O=C(N[C@@H]1CC[C@@H]2C[N@@H+](CC3CCCC3)C[C@H]12)c1cc(Cl)cc(Cl)c1 ZINC000066111937 222137649 /nfs/dbraw/zinc/13/76/49/222137649.db2.gz HIKZIXQNTWPXDY-MDASCCDHSA-N 1 1 381.347 4.624 1 0 GJAFMO COc1ccc(C(=O)c2c(C)n(C[C@@H]3CCC[N@@H+](C)C3)c3ccccc32)cc1 ZINC000003800823 204019433 /nfs/dbraw/zinc/01/94/33/204019433.db2.gz PVJLVAPEVZVRTI-GOSISDBHSA-N 1 1 376.500 4.531 1 0 GJAFMO COC(=O)[C@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2[N@@H+](C)C1 ZINC000040373746 205062502 /nfs/dbraw/zinc/06/25/02/205062502.db2.gz XZGFPVWYZKSGAV-XJABCFGWSA-N 1 1 380.532 4.670 1 0 GJAFMO C[N@@H+](Cc1ccc(I)cc1)CC12CC3CC(CC(C3)C1)C2 ZINC000095559434 205497254 /nfs/dbraw/zinc/49/72/54/205497254.db2.gz HKUHQTUZKWYVLU-UHFFFAOYSA-N 1 1 395.328 4.939 1 0 GJAFMO COc1ccc(N(C(=O)c2ccc(Cl)cc2)C2=C[C@@H]3CC[C@H](C2)[N@H+]3C)cc1 ZINC000013154734 210053962 /nfs/dbraw/zinc/05/39/62/210053962.db2.gz WANGWYYURVCAGD-RBUKOAKNSA-N 1 1 382.891 4.746 1 0 GJAFMO CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)[N@H+](C)C[C@@]54CC[C@@H]32)C1 ZINC000040421560 205066304 /nfs/dbraw/zinc/06/63/04/205066304.db2.gz SMOKXAYUYIKLDV-HARDVPCQSA-N 1 1 384.608 4.726 1 0 GJAFMO COc1ccc2c(c1)CC[N@H+](CCCc1c[nH]c3ccc(Br)cc13)C2 ZINC000040828929 205072379 /nfs/dbraw/zinc/07/23/79/205072379.db2.gz RFZOKJQQTZLOBO-UHFFFAOYSA-N 1 1 399.332 4.930 1 0 GJAFMO C[C@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000061906019 205183297 /nfs/dbraw/zinc/18/32/97/205183297.db2.gz JXWANCPPEPRKCN-RUZDIDTESA-N 1 1 381.479 4.991 3 0 GJAFMO C[C@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@H+]1Cc1ccc2ccccc2c1 ZINC000061906019 205183302 /nfs/dbraw/zinc/18/33/02/205183302.db2.gz JXWANCPPEPRKCN-RUZDIDTESA-N 1 1 381.479 4.991 3 0 GJAFMO CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4 ZINC000072116776 205305818 /nfs/dbraw/zinc/30/58/18/205305818.db2.gz OOMFRVBVQKBFTO-GOSISDBHSA-N 1 1 395.499 4.745 1 0 GJAFMO CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4 ZINC000072116776 205305822 /nfs/dbraw/zinc/30/58/22/205305822.db2.gz OOMFRVBVQKBFTO-GOSISDBHSA-N 1 1 395.499 4.745 1 0 GJAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCC[C@H]1O ZINC000013912589 581100361 /nfs/dbraw/zinc/10/03/61/581100361.db2.gz XBTDIGWGOZVBHQ-VQTJNVASSA-N 1 1 386.455 4.559 1 0 GJAFMO CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc3c(ccc(OC)c3C(C)=O)c1)[N@H+]2C ZINC000013862685 210095657 /nfs/dbraw/zinc/09/56/57/210095657.db2.gz CRYQFGVERCHAIU-PLLBJWBMSA-N 1 1 379.500 4.596 1 0 GJAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2 ZINC000006808487 204210099 /nfs/dbraw/zinc/21/00/99/204210099.db2.gz ZZVWHTYUEUSGGP-CQSZACIVSA-N 1 1 392.977 4.888 1 0 GJAFMO COc1cc2c(cc1OC)CC([NH2+]Cc1ccc(-c3ccc4nc[nH]c4c3)cc1)C2 ZINC000045314567 205094256 /nfs/dbraw/zinc/09/42/56/205094256.db2.gz SMISVRMZWPTDCK-UHFFFAOYSA-N 1 1 399.494 4.504 1 0 GJAFMO C[C@@H]1CCC[N@H+]1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1 ZINC000049055234 205126130 /nfs/dbraw/zinc/12/61/30/205126130.db2.gz RLDOROHJMZJOFY-CYBMUJFWSA-N 1 1 386.293 4.679 1 0 GJAFMO CN(Cc1ncc2ccccc2c1CCC[NH+](C)C)[C@H]1CCCc2cccnc21 ZINC000049113091 205127453 /nfs/dbraw/zinc/12/74/53/205127453.db2.gz NCJXUQPGDDNZEA-DEOSSOPVSA-N 1 1 388.559 4.633 1 0 GJAFMO O=C1CS[C@@H](c2ccccc2)N1CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000072105424 205303010 /nfs/dbraw/zinc/30/30/10/205303010.db2.gz XVUUYUNCYPMVDI-FQEVSTJZSA-N 1 1 383.904 4.574 1 0 GJAFMO CC1=Nc2ccc(Cl)cc2[C@@H](c2ccc(O)cc2)N1CC[NH+]1CCCCC1 ZINC000072124649 205307220 /nfs/dbraw/zinc/30/72/20/205307220.db2.gz GWFSDJILIFKUIA-JOCHJYFZSA-N 1 1 383.923 4.986 1 0 GJAFMO COc1ccc2c(c1)[NH+]=C1CS[C@H](c3cccc(Br)c3)N1C2 ZINC000001865072 209341099 /nfs/dbraw/zinc/34/10/99/209341099.db2.gz HCAQRHPXCUKBBE-QGZVFWFLSA-N 1 1 375.291 4.749 1 0 GJAFMO S=C(Nc1cccc(Cl)c1)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C1CCCC1 ZINC000004887466 204087747 /nfs/dbraw/zinc/08/77/47/204087747.db2.gz BREACPWXLAMJQV-JLYLLQBASA-N 1 1 377.985 4.955 3 0 GJAFMO O=C(c1ccccc1Cl)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000008040609 204260804 /nfs/dbraw/zinc/26/08/04/204260804.db2.gz QCINPJGFXLJBMQ-UHFFFAOYSA-N 1 1 386.282 4.504 1 0 GJAFMO Oc1ccc2c(c1)[C@]13CC[N@@H+](CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3 ZINC000043075665 205081317 /nfs/dbraw/zinc/08/13/17/205081317.db2.gz FTJYQAMRGYACMS-HUROMRQRSA-N 1 1 396.534 4.634 1 0 in-vivo GJAFMO CC(C)(C)CC(=O)NC1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072103648 205302858 /nfs/dbraw/zinc/30/28/58/205302858.db2.gz RFANYXRMRPGMIJ-QFIPXVFZSA-N 1 1 399.966 4.841 1 0 GJAFMO CCCCC[N@H+]1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2 ZINC000072118644 205304239 /nfs/dbraw/zinc/30/42/39/205304239.db2.gz QOTGAHJALZMGCE-SFHVURJKSA-N 1 1 395.499 4.745 1 0 GJAFMO C[C@@H]1C[N@@H+](Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000071297078 211043551 /nfs/dbraw/zinc/04/35/51/211043551.db2.gz IORJDNYKXIMYCK-PBHICJAKSA-N 1 1 388.437 4.613 1 0 GJAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2 ZINC000000848801 570226610 /nfs/dbraw/zinc/22/66/10/570226610.db2.gz MSHNSTAMQKEEQA-CBQGHPETSA-N 1 1 382.935 4.650 1 0 GJAFMO Fc1ccc([C@@H]2[NH2+]CCO[C@]23CC[C@@H](c2ccccc2C(F)(F)F)CO3)cc1 ZINC000013817762 210092764 /nfs/dbraw/zinc/09/27/64/210092764.db2.gz SJKYOVFCBLAVEU-XPGWFJOJSA-N 1 1 395.396 4.796 1 0 GJAFMO COc1ccc(OC(=O)[C@@H]2[C@H]3CC[C@@H](C[C@@H]2c2ccc(Cl)cc2)[N@H+]3C)cc1 ZINC000013740266 210088469 /nfs/dbraw/zinc/08/84/69/210088469.db2.gz UHKQIPANFISESU-ZXNZYJFHSA-N 1 1 385.891 4.521 1 0 GJAFMO C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@H+]2Cc1ccc(Br)cc1 ZINC000013740359 210087600 /nfs/dbraw/zinc/08/76/00/210087600.db2.gz MCICXTYMNLLYEI-OREJSRFESA-N 1 1 386.333 4.879 1 0 GJAFMO CC1(C)C[C@@]2(C[N@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)c2ccccc2O1 ZINC000040393886 205062542 /nfs/dbraw/zinc/06/25/42/205062542.db2.gz KXSJCLVCDADBPR-OAQYLSRUSA-N 1 1 391.433 4.994 1 0 GJAFMO CC1(C)C[C@@]2(C[N@@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)c2ccccc2O1 ZINC000040393886 205062544 /nfs/dbraw/zinc/06/25/44/205062544.db2.gz KXSJCLVCDADBPR-OAQYLSRUSA-N 1 1 391.433 4.994 1 0 GJAFMO CCCCCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4 ZINC000040395352 205063908 /nfs/dbraw/zinc/06/39/08/205063908.db2.gz GEBXHLAHPLHQEX-GOSISDBHSA-N 1 1 395.499 4.745 1 0 GJAFMO CCCCCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4 ZINC000040395352 205063913 /nfs/dbraw/zinc/06/39/13/205063913.db2.gz GEBXHLAHPLHQEX-GOSISDBHSA-N 1 1 395.499 4.745 1 0 GJAFMO Cc1ccc(C[N@H+]2CCCC[C@@H](NC(=O)c3cc4ccccc4s3)C2)cc1 ZINC000045191736 205092720 /nfs/dbraw/zinc/09/27/20/205092720.db2.gz YRUAOVIMBLMSBU-HXUWFJFHSA-N 1 1 378.541 4.994 1 0 GJAFMO CCCCc1cc(OC)c(C(=O)Nc2cccc3c2CC[N@@H+](C)C3)cc1Cl ZINC000084672580 205396936 /nfs/dbraw/zinc/39/69/36/205396936.db2.gz UHOAXXQZRASKGU-UHFFFAOYSA-N 1 1 386.923 4.931 1 0 GJAFMO Nc1nc(N)c2cc(Oc3ccc4cc(Br)ccc4c3)ccc2[nH+]1 ZINC000143994999 205701136 /nfs/dbraw/zinc/70/11/36/205701136.db2.gz LCCXEIHSUMFEAC-UHFFFAOYSA-N 1 1 381.233 4.502 1 0 GJAFMO CN1c2cccc3c2[C@](CCCCC[N@H+]2CCc4sccc4C2)(CCC3)C1=O ZINC000096915951 211350774 /nfs/dbraw/zinc/35/07/74/211350774.db2.gz BRMKLGVNYMFSHN-DEOSSOPVSA-N 1 1 394.584 4.917 1 0 GJAFMO O=c1[nH]c(C2=C[C@@H]([N@@H+]3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc21 ZINC000028954645 581101161 /nfs/dbraw/zinc/10/11/61/581101161.db2.gz OOOJBZDZBMLXDD-NRFANRHFSA-N 1 1 383.495 4.648 1 0 GJAFMO CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CC[N@@H+](C)C[C@@H]2C)cc1 ZINC000013862294 210095329 /nfs/dbraw/zinc/09/53/29/210095329.db2.gz JWKRKSZDOLYLPR-WMZHIEFXSA-N 1 1 379.548 4.647 1 0 GJAFMO COc1cccc([C@]23C[C@H](CCC2)[N@@H+](CCCC(=O)c2ccc(F)cc2)C3)c1 ZINC000033828365 209243545 /nfs/dbraw/zinc/24/35/45/209243545.db2.gz JDTJBXVPVMHEKX-URXFXBBRSA-N 1 1 381.491 4.993 1 0 GJAFMO [NH3+][C@@H]1CCN(Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)C1 ZINC000045334695 205096470 /nfs/dbraw/zinc/09/64/70/205096470.db2.gz QTLVOXXTKQYZSN-OAQYLSRUSA-N 1 1 386.474 4.569 1 0 GJAFMO CC(C)(C)Nc1nccc([C@@H]2CCC[N@@H+](CCc3c[nH]c4ccccc34)C2)n1 ZINC000040915262 205075826 /nfs/dbraw/zinc/07/58/26/205075826.db2.gz NLLLUHBDEUGOQZ-GOSISDBHSA-N 1 1 377.536 4.590 1 0 in-vitro GJAFMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(=O)n(-c3ccc(Cl)cc3)n2)cc1 ZINC000073166734 205354961 /nfs/dbraw/zinc/35/49/61/205354961.db2.gz VNILVLXMZOAUEX-QGZVFWFLSA-N 1 1 393.918 4.580 1 0 GJAFMO C[C@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1 ZINC000096929229 205579039 /nfs/dbraw/zinc/57/90/39/205579039.db2.gz HRBZUPUFDRNIMJ-HRAATJIYSA-N 1 1 383.923 4.655 1 0 GJAFMO C[NH+]1CCN([C@@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151854 211163468 /nfs/dbraw/zinc/16/34/68/211163468.db2.gz PXCTTXCLRZRPBU-UTKZUKDTSA-N 1 1 375.343 4.697 1 0 GJAFMO COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4 ZINC000072118161 211070022 /nfs/dbraw/zinc/07/00/22/211070022.db2.gz DMNIJGSUKWUWRB-GOSISDBHSA-N 1 1 395.499 4.601 1 0 GJAFMO COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4 ZINC000072118161 211070026 /nfs/dbraw/zinc/07/00/26/211070026.db2.gz DMNIJGSUKWUWRB-GOSISDBHSA-N 1 1 395.499 4.601 1 0 GJAFMO CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CC[N@H+]1CC1CC1 ZINC000071318806 211045370 /nfs/dbraw/zinc/04/53/70/211045370.db2.gz JBJLFOBTINKHCK-XTQVGHSUSA-N 1 1 395.572 4.723 1 0 GJAFMO Cc1cnc2nc1-c1cccc(c1)OCC/C=C/C[N@@H+](C)Cc1cccc(c1)N2 ZINC000073224281 222269301 /nfs/dbraw/zinc/26/93/01/222269301.db2.gz RPAYUDDKBDJILL-ONEGZZNKSA-N 1 1 386.499 4.966 1 0 GJAFMO Cc1cnc2nc1-c1cccc(c1)OCC/C=C/C[N@H+](C)Cc1cccc(c1)N2 ZINC000073224281 222269304 /nfs/dbraw/zinc/26/93/04/222269304.db2.gz RPAYUDDKBDJILL-ONEGZZNKSA-N 1 1 386.499 4.966 1 0 GJAFMO O=c1[nH]c([C@H]2CCC[C@@H]([N@@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954652 204884138 /nfs/dbraw/zinc/88/41/38/204884138.db2.gz FSTPASBRYMQDSX-LEWJYISDSA-N 1 1 385.511 4.739 1 0 GJAFMO Cn1c(C[NH+]2CCC(c3ccc(C(F)(F)F)cc3F)CC2)nc2ncccc21 ZINC000071317979 205281324 /nfs/dbraw/zinc/28/13/24/205281324.db2.gz KOJZZXZYGJZWMH-UHFFFAOYSA-N 1 1 392.400 4.506 1 0 GJAFMO Cc1[nH+]c(-c2ccncc2C)n2c1c(C)nc1c(F)cc(OCC3CC3)cc12 ZINC000073165610 211125818 /nfs/dbraw/zinc/12/58/18/211125818.db2.gz GEVPWAZNJXIORL-UHFFFAOYSA-N 1 1 376.435 4.798 1 0 GJAFMO Cc1ccc(NC(=O)N[C@@H]2CCN(c3cc[nH+]c4cc(Cl)ccc43)C2)cc1 ZINC000045302217 205093729 /nfs/dbraw/zinc/09/37/29/205093729.db2.gz GMKHUBGYPASRCC-QGZVFWFLSA-N 1 1 380.879 4.597 1 0 GJAFMO CN(C)CC[NH2+]Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1 ZINC000045231082 205094960 /nfs/dbraw/zinc/09/49/60/205094960.db2.gz KWXINMLJSBORNA-UHFFFAOYSA-N 1 1 388.490 4.687 1 0 GJAFMO O=C(N[C@H]1CC[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21)c1cc(Cl)cc(Cl)c1 ZINC000169337762 205828560 /nfs/dbraw/zinc/82/85/60/205828560.db2.gz KMRBABKRORIXAL-YSSFQJQWSA-N 1 1 389.326 4.634 1 0 GJAFMO O=C(N[C@H]1CC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl ZINC000169349587 211637192 /nfs/dbraw/zinc/63/71/92/211637192.db2.gz IPDDIRKMHXLCKE-BPAFIMBUSA-N 1 1 389.326 4.634 1 0 GJAFMO O=C(NC1CCCCC1)[C@@H](c1ccnc2ccccc21)[N@@H+]1CCc2ccccc2C1 ZINC000095570384 211279258 /nfs/dbraw/zinc/27/92/58/211279258.db2.gz BHEBFNOMPOLHMJ-RUZDIDTESA-N 1 1 399.538 4.783 3 0 GJAFMO O=C(NC1CCCCC1)[C@@H](c1ccnc2ccccc21)[N@H+]1CCc2ccccc2C1 ZINC000095570384 211279266 /nfs/dbraw/zinc/27/92/66/211279266.db2.gz BHEBFNOMPOLHMJ-RUZDIDTESA-N 1 1 399.538 4.783 3 0 GJAFMO c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@H]([C@@H]3CCOC3)[NH2+]2)nc1-c1ccccc1 ZINC000084688194 211173796 /nfs/dbraw/zinc/17/37/96/211173796.db2.gz VIQAUCPQTICPGJ-CNDZOEFASA-N 1 1 384.483 4.523 1 0 GJAFMO CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccc(C)cc5[nH]4)c3c2)c1C ZINC000072176958 211081719 /nfs/dbraw/zinc/08/17/19/211081719.db2.gz VLCFHUZWKUYYTB-UHFFFAOYSA-N 1 1 396.498 4.895 1 0 GJAFMO C[C@H]1C[N@H+]([C@@H]2CCC[C@@](O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1 ZINC000013779632 210089861 /nfs/dbraw/zinc/08/98/61/210089861.db2.gz JQHYOROXOLVDNO-MCWSDJLFSA-N 1 1 379.544 4.822 1 0 GJAFMO C[C@H](C[N@H+]1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1 ZINC000013475614 210063152 /nfs/dbraw/zinc/06/31/52/210063152.db2.gz UDESXJATSXUHTE-MQVPCNEGSA-N 1 1 379.544 4.912 1 0 GJAFMO CC[N@@H+](CCCCC[C@@H](C)F)CCCCc1ccc(NS(C)(=O)=O)cc1 ZINC000034034900 204968993 /nfs/dbraw/zinc/96/89/93/204968993.db2.gz RSJCIZBBOMQVMZ-GOSISDBHSA-N 1 1 386.577 4.621 1 0 GJAFMO Fc1cc(Cl)ccc1CN1CCC[N@H+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000040407934 205066197 /nfs/dbraw/zinc/06/61/97/205066197.db2.gz ABQUUDCBIQXIGV-UHFFFAOYSA-N 1 1 376.947 4.812 1 0 GJAFMO C[NH+]1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 ZINC000045230756 205094563 /nfs/dbraw/zinc/09/45/63/205094563.db2.gz DLJXWZFZWKSERJ-UHFFFAOYSA-N 1 1 382.511 4.644 1 0 GJAFMO CCCCC[N@H+]1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1cc2c(cc1-3)OCO2 ZINC000072118645 205304515 /nfs/dbraw/zinc/30/45/15/205304515.db2.gz QOTGAHJALZMGCE-GOSISDBHSA-N 1 1 395.499 4.745 1 0 GJAFMO CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4 ZINC000072116775 205305087 /nfs/dbraw/zinc/30/50/87/205305087.db2.gz OOMFRVBVQKBFTO-SFHVURJKSA-N 1 1 395.499 4.745 1 0 GJAFMO CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4 ZINC000072116775 205305090 /nfs/dbraw/zinc/30/50/90/205305090.db2.gz OOMFRVBVQKBFTO-SFHVURJKSA-N 1 1 395.499 4.745 1 0 GJAFMO CC1(C)C[N@@H+](Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@H]1c1ccccc1 ZINC000073165480 205355079 /nfs/dbraw/zinc/35/50/79/205355079.db2.gz SANDEZFLUQQASO-QFIPXVFZSA-N 1 1 387.483 4.556 1 0 GJAFMO COc1ccc(C(=O)c2c(C)n(C[C@H]3CCC[N@@H+](C)C3)c3ccccc32)cc1 ZINC000004618014 209503000 /nfs/dbraw/zinc/50/30/00/209503000.db2.gz PVJLVAPEVZVRTI-SFHVURJKSA-N 1 1 376.500 4.531 1 0 GJAFMO O=C(Nc1ccc(O[C@@H]2CC[N@@H+](Cc3ccccc3)C2)c(Cl)c1)c1ccco1 ZINC000045191887 205092166 /nfs/dbraw/zinc/09/21/66/205092166.db2.gz AHAVAJDJFWWXGG-GOSISDBHSA-N 1 1 396.874 4.839 1 0 GJAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCC[C@@H]1O ZINC000013912588 581100453 /nfs/dbraw/zinc/10/04/53/581100453.db2.gz XBTDIGWGOZVBHQ-UXHICEINSA-N 1 1 386.455 4.559 1 0 GJAFMO CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CC[N@@H+](C)C[C@H]2C)cc1 ZINC000013862295 210096127 /nfs/dbraw/zinc/09/61/27/210096127.db2.gz JWKRKSZDOLYLPR-AUSIDOKSSA-N 1 1 379.548 4.647 1 0 GJAFMO Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(C)c(C)cc3[NH+]=C(N)C2)cc1 ZINC000013743145 210088738 /nfs/dbraw/zinc/08/87/38/210088738.db2.gz DHBAGEFUGIDMEJ-UHFFFAOYSA-N 1 1 394.482 4.859 1 0 GJAFMO O[C@H]1CCC[N@@H+](Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 ZINC000045167253 205092848 /nfs/dbraw/zinc/09/28/48/205092848.db2.gz IMMRMKUWDFLSMP-QFIPXVFZSA-N 1 1 383.495 4.854 1 0 GJAFMO COc1cc2c(cc1Cl)CC[N@H+](C)[C@@H]2Cc1ccccc1Br ZINC000045256664 205094827 /nfs/dbraw/zinc/09/48/27/205094827.db2.gz XKXMXROWZSHKKQ-QGZVFWFLSA-N 1 1 380.713 4.883 1 0 GJAFMO COc1cc2c(cc1Cl)CC[N@@H+](C)[C@@H]2Cc1ccccc1Br ZINC000045256664 205094828 /nfs/dbraw/zinc/09/48/28/205094828.db2.gz XKXMXROWZSHKKQ-QGZVFWFLSA-N 1 1 380.713 4.883 1 0 GJAFMO Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CC[C@@H]([N@@H+]2CCC[C@@H]2C)C1 ZINC000059260403 205178879 /nfs/dbraw/zinc/17/88/79/205178879.db2.gz VMHFMQVWQIGSIQ-GHTZIAJQSA-N 1 1 384.568 4.512 1 0 GJAFMO CC(C)NC(=O)[C@@]1(C)CCCC[N@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000061908190 205184518 /nfs/dbraw/zinc/18/45/18/205184518.db2.gz LEYWHNPBRHZSND-XMMPIXPASA-N 1 1 380.532 4.535 3 0 GJAFMO CC(C)C[N@H+]1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13 ZINC000073199630 205356264 /nfs/dbraw/zinc/35/62/64/205356264.db2.gz ACCWAOKNDZJAQS-WBWMCNGVSA-N 1 1 398.550 4.880 1 0 GJAFMO O=c1[nH]c([C@H]2CC[C@@H]([N@@H+]3CC=C(c4ccccc4)CC3)CC2)nc2ccccc21 ZINC000100072927 205603670 /nfs/dbraw/zinc/60/36/70/205603670.db2.gz COEAISAKKLHJPC-MEMLXQNLSA-N 1 1 385.511 4.739 1 0 GJAFMO Cc1cc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000096929246 211352686 /nfs/dbraw/zinc/35/26/86/211352686.db2.gz GFWQWDHTPPZUNH-UWJYYQICSA-N 1 1 397.950 4.964 1 0 GJAFMO O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000021289745 569853088 /nfs/dbraw/zinc/85/30/88/569853088.db2.gz YYMZSGIXLQPFAC-UHFFFAOYSA-N 1 1 393.490 4.696 1 0 in-vivo GJAFMO O=c1[nH]c(C2=C[C@H]([N@@H+]3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc21 ZINC000028954647 581101248 /nfs/dbraw/zinc/10/12/48/581101248.db2.gz OOOJBZDZBMLXDD-OAQYLSRUSA-N 1 1 383.495 4.648 1 0 GJAFMO COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4 ZINC000072118160 211069535 /nfs/dbraw/zinc/06/95/35/211069535.db2.gz DMNIJGSUKWUWRB-SFHVURJKSA-N 1 1 395.499 4.601 1 0 GJAFMO COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4 ZINC000072118160 211069540 /nfs/dbraw/zinc/06/95/40/211069540.db2.gz DMNIJGSUKWUWRB-SFHVURJKSA-N 1 1 395.499 4.601 1 0 GJAFMO Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCC[N@@H+](Cc3cccc(O)c3)C2)n1 ZINC000020449820 210335302 /nfs/dbraw/zinc/33/53/02/210335302.db2.gz XVUPODKZAUUDJV-LJQANCHMSA-N 1 1 377.463 4.676 1 0 GJAFMO CCOc1ccc(-c2nc(C[N@H+]3CCCC[C@@H]3CCn3cccn3)c(C)o2)cc1 ZINC000012763047 520814448 /nfs/dbraw/zinc/81/44/48/520814448.db2.gz DTEYRIFHHIHDHU-HXUWFJFHSA-N 1 1 394.519 4.690 3 0 GJAFMO COc1cc2[nH+]cc(C=O)c(Nc3cccc(Br)c3)c2cc1OC ZINC000013812993 207000830 /nfs/dbraw/zinc/00/08/30/207000830.db2.gz ZCPJQXKRMPRGNF-UHFFFAOYSA-N 1 1 387.233 4.571 1 0 GJAFMO CC[C@@H](C)[C@H]1CNCC[N@@H+]1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000022929212 207264340 /nfs/dbraw/zinc/26/43/40/207264340.db2.gz FUXHOSSLOMXVJP-MLGOLLRUSA-N 1 1 382.392 4.587 3 0 GJAFMO CC[C@@H](C)[C@H]1CNCC[N@H+]1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000022929212 207264345 /nfs/dbraw/zinc/26/43/45/207264345.db2.gz FUXHOSSLOMXVJP-MLGOLLRUSA-N 1 1 382.392 4.587 3 0 GJAFMO Clc1cccc(Cl)c1Cn1cc[nH+]c1C[C@@H]1COc2ccccc2O1 ZINC000027740065 207330070 /nfs/dbraw/zinc/33/00/70/207330070.db2.gz QNOHADMIEBVENG-CYBMUJFWSA-N 1 1 375.255 4.621 1 0 GJAFMO O=c1[nH]c([C@@H]2CCC[C@@H]([N@@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954650 207351208 /nfs/dbraw/zinc/35/12/08/207351208.db2.gz FSTPASBRYMQDSX-NHCUHLMSSA-N 1 1 385.511 4.739 1 0 GJAFMO C[N@H+]1CCC[C@@H]1CCn1c2ccccc2nc1Cc1ccc(Br)cc1 ZINC000029131377 207355541 /nfs/dbraw/zinc/35/55/41/207355541.db2.gz GPZRERIINHYUDV-GOSISDBHSA-N 1 1 398.348 4.874 1 0 GJAFMO O=C1Nc2c(cccc2Cl)/C1=C\NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000066112800 222137500 /nfs/dbraw/zinc/13/75/00/222137500.db2.gz NLNOVTFVHIHTGV-RVDMUPIBSA-N 1 1 399.281 4.536 1 0 GJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])CCCc4ccccc4)c3)cc12 ZINC000014957888 581091702 /nfs/dbraw/zinc/09/17/02/581091702.db2.gz KSGOTVTVGWSRAU-NRFANRHFSA-N 1 1 386.499 4.662 1 0 GJAFMO C[C@H]1CC[C@@H]2C[C@@H]3CC[C@H]4[C@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@H]3C[N@H+]2C1 ZINC000085490562 291142489 /nfs/dbraw/zinc/14/24/89/291142489.db2.gz HACRWLXAPKHHLM-YUDUOMCWSA-N 1 1 399.619 4.525 1 0 biogenic,in-vitro GJAFMO COc1ccc(-c2onc(-c3c(C)cc(C)cc3C)c2C2=[NH+]CCCN2)cc1 ZINC000001629438 212252207 /nfs/dbraw/zinc/25/22/07/212252207.db2.gz NWBBVTMWPWDMNB-UHFFFAOYSA-N 1 1 375.472 4.682 1 0 GJAFMO Cc1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@@H]1CCC[N@H+](C)C1 ZINC000026641325 207317859 /nfs/dbraw/zinc/31/78/59/207317859.db2.gz BEXKROPOOFFEPG-LJQANCHMSA-N 1 1 390.527 4.841 1 0 GJAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(-c3ccc(Cl)s3)cc1)[N@H+]2C ZINC000028120031 207335211 /nfs/dbraw/zinc/33/52/11/207335211.db2.gz KCLFVYJVMWCHLK-MKSNKDDYSA-N 1 1 375.921 4.808 1 0 GJAFMO Cc1cccc2c(=O)[nH]c(CCC[N@@H+]3CC=C(c4ccc(Cl)cc4)CC3)nc12 ZINC000028954789 207350618 /nfs/dbraw/zinc/35/06/18/207350618.db2.gz OPSYTLDVTCEVQR-UHFFFAOYSA-N 1 1 393.918 4.607 1 0 GJAFMO COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@H](C2)[N@H+](C)CC[C@@]314 ZINC000029406251 207361728 /nfs/dbraw/zinc/36/17/28/207361728.db2.gz CQDVKAKVXRIKJR-PUCOBUSHSA-N 1 1 386.495 4.542 1 0 GJAFMO CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2Cc1ccc(F)cc1 ZINC000082151290 208083646 /nfs/dbraw/zinc/08/36/46/208083646.db2.gz XDOJNRVPEZOQPG-AFXVXQJMSA-N 1 1 381.491 4.834 1 0 GJAFMO COc1ccc(-c2nc3c(c4c2C[C@H](C)OC4)C[N@@H+](CCC(C)C)CC3)cc1 ZINC000007991984 221022451 /nfs/dbraw/zinc/02/24/51/221022451.db2.gz WIMYFPKAIHZHDS-KRWDZBQOSA-N 1 1 380.532 4.623 1 0 GJAFMO C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O ZINC000013444384 221267869 /nfs/dbraw/zinc/26/78/69/221267869.db2.gz QAFICSIYHGIBDO-VOJFVSQTSA-N 1 1 396.466 4.562 1 0 GJAFMO C[C@H](C[N@H+]1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1 ZINC000013475617 221269578 /nfs/dbraw/zinc/26/95/78/221269578.db2.gz UDESXJATSXUHTE-FMNCTDSISA-N 1 1 379.544 4.912 1 0 GJAFMO Fc1ccc([C@@H]2[NH2+]CCO[C@@]23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1 ZINC000013817760 221290452 /nfs/dbraw/zinc/29/04/52/221290452.db2.gz SJKYOVFCBLAVEU-RYGJVYDSSA-N 1 1 395.396 4.796 1 0 GJAFMO CC(=O)Nc1ccc(C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1 ZINC000014958859 221320879 /nfs/dbraw/zinc/32/08/79/221320879.db2.gz RUAGZOJGOMKHLB-DEOSSOPVSA-N 1 1 390.458 4.920 1 0 GJAFMO CC(=O)Nc1ccc(C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1 ZINC000014958859 221320881 /nfs/dbraw/zinc/32/08/81/221320881.db2.gz RUAGZOJGOMKHLB-DEOSSOPVSA-N 1 1 390.458 4.920 1 0 GJAFMO O=C1CS[C@H](c2cccs2)N1CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000072106137 222206188 /nfs/dbraw/zinc/20/61/88/222206188.db2.gz RKNPUSFPDZCFJT-GOSISDBHSA-N 1 1 389.933 4.636 1 0 GJAFMO Fc1ccc([C@@H]2[NH2+]CCO[C@]23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1 ZINC000013817720 207001275 /nfs/dbraw/zinc/00/12/75/207001275.db2.gz SJKYOVFCBLAVEU-YSSFQJQWSA-N 1 1 395.396 4.796 1 0 GJAFMO CC(C)CC[N@H+]1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@H](C)C3 ZINC000007991981 221022188 /nfs/dbraw/zinc/02/21/88/221022188.db2.gz VRSOKMREWFZDNW-GOSISDBHSA-N 1 1 380.532 4.526 1 0 GJAFMO CC(C)CC[N@H+]1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 ZINC000007991982 221022290 /nfs/dbraw/zinc/02/22/90/221022290.db2.gz VRSOKMREWFZDNW-SFHVURJKSA-N 1 1 380.532 4.526 1 0 GJAFMO Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CC[C@H]([N@@H+]2CCC[C@@H]2C)C1 ZINC000059262432 222055482 /nfs/dbraw/zinc/05/54/82/222055482.db2.gz WXTBOKJYHOLEFC-HKUYNNGSSA-N 1 1 383.580 4.679 1 0 GJAFMO Cc1cccc(Cl)c1Nc1nc2ccc(NCC[NH+](C)C)cc2n2cncc12 ZINC000013860319 207002403 /nfs/dbraw/zinc/00/24/03/207002403.db2.gz IUSJMTQHZYUROI-UHFFFAOYSA-N 1 1 394.910 4.561 1 0 GJAFMO Cc1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@H]1CCC[N@H+](C)C1 ZINC000026641332 207318321 /nfs/dbraw/zinc/31/83/21/207318321.db2.gz BEXKROPOOFFEPG-IBGZPJMESA-N 1 1 390.527 4.841 1 0 GJAFMO COc1ccc2c(c1)[C@@H](CCC[N@H+]1CCc3cc(OC)c(OC)cc3C1)CCC2 ZINC000029059868 207355711 /nfs/dbraw/zinc/35/57/11/207355711.db2.gz CRXITWCKFZMSFG-GOSISDBHSA-N 1 1 395.543 4.971 1 0 GJAFMO CC(C)[N@@H+](C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000013602063 221276457 /nfs/dbraw/zinc/27/64/57/221276457.db2.gz ADMOZAVVFFQCDE-XMMPIXPASA-N 1 1 399.531 4.631 1 0 GJAFMO Fc1ccc2c(c1)N=C(N1CC[NH+](Cc3ccccc3)CC1)c1sccc1N2 ZINC000053275930 222009705 /nfs/dbraw/zinc/00/97/05/222009705.db2.gz ONFDWEOKJFIGMN-UHFFFAOYSA-N 1 1 392.503 4.840 1 0 GJAFMO C[N@@H+](Cc1ccccc1I)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095561301 222354095 /nfs/dbraw/zinc/35/40/95/222354095.db2.gz DGNNZDCVHAUCEY-HOTGVXAUSA-N 1 1 381.301 4.715 1 0 GJAFMO C[N@H+](Cc1ccccc1I)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095561301 222354100 /nfs/dbraw/zinc/35/41/00/222354100.db2.gz DGNNZDCVHAUCEY-HOTGVXAUSA-N 1 1 381.301 4.715 1 0 GJAFMO Cc1csc(-c2nc(C3CC[NH2+]CC3)[nH]c2-c2ccc3ncsc3c2)n1 ZINC000095563051 222356980 /nfs/dbraw/zinc/35/69/80/222356980.db2.gz DIGYLDIVDNYRCM-UHFFFAOYSA-N 1 1 381.530 4.585 1 0 GJAFMO Fc1ccc([C@@H]2[NH2+]CCO[C@@]23CC[C@@H](c2ccc(C(F)(F)F)cc2)CO3)cc1 ZINC000013817765 207000492 /nfs/dbraw/zinc/00/04/92/207000492.db2.gz IZODHVFEPMELEF-LSTHTHJFSA-N 1 1 395.396 4.796 1 0 GJAFMO Fc1ccc([C@@H]2[NH2+]CCO[C@@]23CC[C@@H](c2ccccc2C(F)(F)F)CO3)cc1 ZINC000013817717 207000986 /nfs/dbraw/zinc/00/09/86/207000986.db2.gz SJKYOVFCBLAVEU-UIAACRFSSA-N 1 1 395.396 4.796 1 0 GJAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](O)C1 ZINC000026274250 207311570 /nfs/dbraw/zinc/31/15/70/207311570.db2.gz UJWXPHLWGVGIBB-DLBZAZTESA-N 1 1 386.455 4.559 1 0 GJAFMO COc1cc2c(cc1OC)[C@H](CC[N@@H+]1CC=C(c3ccccc3)CC1)OCCC2 ZINC000027729836 207330496 /nfs/dbraw/zinc/33/04/96/207330496.db2.gz PWDAYIHFJVRFMX-QHCPKHFHSA-N 1 1 393.527 4.887 1 0 GJAFMO C[NH+]1CCN([C@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151863 222310411 /nfs/dbraw/zinc/31/04/11/222310411.db2.gz PXCTTXCLRZRPBU-LAUBAEHRSA-N 1 1 375.343 4.697 1 0 GJAFMO c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@@H]([C@H]3CCOC3)[NH2+]2)nc1-c1ccccc1 ZINC000084688197 222320280 /nfs/dbraw/zinc/32/02/80/222320280.db2.gz VIQAUCPQTICPGJ-SAWYMBPVSA-N 1 1 384.483 4.523 1 0 GJAFMO Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@@H](C3)[N@@H+]1CCCN1Cc2ccccc2C1 ZINC000027107173 207323096 /nfs/dbraw/zinc/32/30/96/207323096.db2.gz MPKSTKAGDZAZCI-WMZHIEFXSA-N 1 1 375.491 4.775 1 0 GJAFMO Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@@H](C3)[N@H+]1CCCN1Cc2ccccc2C1 ZINC000027107173 207323104 /nfs/dbraw/zinc/32/31/04/207323104.db2.gz MPKSTKAGDZAZCI-WMZHIEFXSA-N 1 1 375.491 4.775 1 0 GJAFMO C[N@H+]1CCCC[C@@H]1COc1c2ccc(Cl)cc2[nH]c(=O)c1-c1ccccc1 ZINC000026577182 207316243 /nfs/dbraw/zinc/31/62/43/207316243.db2.gz BDRVCSCUCFENQI-QGZVFWFLSA-N 1 1 382.891 4.712 1 0 GJAFMO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)OC3CCCC3)C[N@@H+](C)[C@H]1C2 ZINC000027520320 207325085 /nfs/dbraw/zinc/32/50/85/207325085.db2.gz HABYASVSTPZMRU-AGHHOFFYSA-N 1 1 380.532 4.668 1 0 GJAFMO CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CC[N@H+]1CC1CC1 ZINC000071316887 207936502 /nfs/dbraw/zinc/93/65/02/207936502.db2.gz HXDNLAHUQMGSAY-XTQVGHSUSA-N 1 1 381.589 4.831 1 0 GJAFMO Cc1ccc(F)cc1C(=O)Nc1ccc(N2CC[C@H]([N@@H+]3CCC[C@H]3C)C2)cc1C ZINC000096272959 208300226 /nfs/dbraw/zinc/30/02/26/208300226.db2.gz RTNOWHVTNCEMDM-NQIIRXRSSA-N 1 1 395.522 4.758 1 0 GJAFMO CCOc1ccc(-c2nc(C[N@H+]3CCCC[C@H]3CCn3cccn3)c(C)o2)cc1 ZINC000012763053 520815191 /nfs/dbraw/zinc/81/51/91/520815191.db2.gz DTEYRIFHHIHDHU-FQEVSTJZSA-N 1 1 394.519 4.690 3 0 GJAFMO CCOc1cc(OC)c(C(=O)Nc2cccc3c2CC[N@@H+](C)[C@@H]3C)cc1Cl ZINC000002004915 212261227 /nfs/dbraw/zinc/26/12/27/212261227.db2.gz AMTIQANOOBNZPV-CYBMUJFWSA-N 1 1 388.895 4.549 1 0 GJAFMO CCOc1cccc(C2(N3CC[NH+](Cc4ccccc4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272390 208300206 /nfs/dbraw/zinc/30/02/06/208300206.db2.gz SBNRJNNLQXJARV-FMLGTGLNSA-N 1 1 390.571 4.774 1 0 GJAFMO O=S(=O)(c1ccccc1)C1(CCC[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)CCC1 ZINC000028571512 207344600 /nfs/dbraw/zinc/34/46/00/207344600.db2.gz WBTGQZOEBYBJGN-VQTJNVASSA-N 1 1 375.578 4.675 1 0 GJAFMO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@H+]2CCCc1ccccc1 ZINC000029489378 207362684 /nfs/dbraw/zinc/36/26/84/207362684.db2.gz XFTMPSNNVZPRHJ-WBADGQHESA-N 1 1 381.491 4.568 1 0 GJAFMO O=C(NC1CCCCC1)[C@H](c1ccnc2ccccc21)[N@@H+]1CCc2ccccc2C1 ZINC000095570383 208234959 /nfs/dbraw/zinc/23/49/59/208234959.db2.gz BHEBFNOMPOLHMJ-VWLOTQADSA-N 1 1 399.538 4.783 3 0 GJAFMO O=C(NC1CCCCC1)[C@H](c1ccnc2ccccc21)[N@H+]1CCc2ccccc2C1 ZINC000095570383 208234965 /nfs/dbraw/zinc/23/49/65/208234965.db2.gz BHEBFNOMPOLHMJ-VWLOTQADSA-N 1 1 399.538 4.783 3 0 GJAFMO Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H]([N@@H+]2CCC[C@@H]2C)C1 ZINC000096929248 208330475 /nfs/dbraw/zinc/33/04/75/208330475.db2.gz JMOHPUIWSVPCPK-UWJYYQICSA-N 1 1 397.950 4.964 1 0 GJAFMO CSc1ccc([C@]2(O)C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2c[nH]c3ccccc23)cc1 ZINC000101185155 208388469 /nfs/dbraw/zinc/38/84/69/208388469.db2.gz VZZGBKXBBHQYML-MOJGAOKDSA-N 1 1 378.541 4.904 1 0 GJAFMO O[C@H](C[N@@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccccc1Br ZINC000013766705 221288512 /nfs/dbraw/zinc/28/85/12/221288512.db2.gz VNTZPQSLIJCQKU-GKTUAVMOSA-N 1 1 386.333 4.893 1 0 GJAFMO O=C(N[C@H]1CC[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21)C1(c2ccccc2)CCCC1 ZINC000084669538 222320223 /nfs/dbraw/zinc/32/02/23/222320223.db2.gz YWLPOMABNWHGEJ-QTJGBDASSA-N 1 1 388.555 4.525 1 0 GJAFMO CC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2C[N@@H+](Cc3cccs3)CC[C@H]21 ZINC000019081662 207103080 /nfs/dbraw/zinc/10/30/80/207103080.db2.gz VPOWPDPZMKIFQQ-GUDVDZBRSA-N 1 1 388.602 4.672 1 0 GJAFMO COc1cc2c(cc1OC)[C@@H](CC[N@@H+]1CC=C(c3ccccc3)CC1)OCCC2 ZINC000027729843 207330652 /nfs/dbraw/zinc/33/06/52/207330652.db2.gz PWDAYIHFJVRFMX-HSZRJFAPSA-N 1 1 393.527 4.887 1 0 GJAFMO COc1ccc2c(c1)C(CCC[N@H+]1CCc3cc(OC)c(OC)cc3C1)=CCC2 ZINC000029060162 207356212 /nfs/dbraw/zinc/35/62/12/207356212.db2.gz NLSOIGZWHUMJEN-UHFFFAOYSA-N 1 1 393.527 4.881 1 0 GJAFMO c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@H]([C@H]3CCOC3)[NH2+]2)nc1-c1ccccc1 ZINC000084688196 208096556 /nfs/dbraw/zinc/09/65/56/208096556.db2.gz VIQAUCPQTICPGJ-AQKFKSFVSA-N 1 1 384.483 4.523 1 0 GJAFMO C[C@@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@@]1(C)CC[N@H+]2Cc1ccccc1 ZINC000013742454 221286346 /nfs/dbraw/zinc/28/63/46/221286346.db2.gz WHEMVNOXXPKYIS-FNXXIHLHSA-N 1 1 386.333 4.879 1 0 GJAFMO C[NH2+]CCCCCC[N@@H+]1CCc2cc(Cl)c([O-])cc2[C@H](c2ccccc2)C1 ZINC000013743911 221286633 /nfs/dbraw/zinc/28/66/33/221286633.db2.gz VUYOCXNTVLFCAE-NRFANRHFSA-N 1 1 386.967 4.815 1 0 GJAFMO C[NH2+]CCCCCC[N@H+]1CCc2cc(Cl)c([O-])cc2[C@H](c2ccccc2)C1 ZINC000013743911 221286637 /nfs/dbraw/zinc/28/66/37/221286637.db2.gz VUYOCXNTVLFCAE-NRFANRHFSA-N 1 1 386.967 4.815 1 0 GJAFMO C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000061906020 222063220 /nfs/dbraw/zinc/06/32/20/222063220.db2.gz JXWANCPPEPRKCN-VWLOTQADSA-N 1 1 381.479 4.991 3 0 GJAFMO C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@H+]1Cc1ccc2ccccc2c1 ZINC000061906020 222063222 /nfs/dbraw/zinc/06/32/22/222063222.db2.gz JXWANCPPEPRKCN-VWLOTQADSA-N 1 1 381.479 4.991 3 0 GJAFMO O=C(CCC[NH+]1CCN(c2ccccc2Cl)CC1)Nc1ccc(Cl)cc1 ZINC000028646930 206304045 /nfs/dbraw/zinc/30/40/45/206304045.db2.gz BERGKJMYSFCRGS-UHFFFAOYSA-N 1 1 392.330 4.534 1 0 GJAFMO Cc1c(-c2ccc3cc(CC[N@@H+]4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1 ZINC000028863050 207349173 /nfs/dbraw/zinc/34/91/73/207349173.db2.gz TVAWFBREUZKKRV-GOSISDBHSA-N 1 1 397.526 4.818 1 0 GJAFMO Fc1ccc(C[NH+]2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1 ZINC000013762484 221287892 /nfs/dbraw/zinc/28/78/92/221287892.db2.gz BUOWEEIISDGZDM-UHFFFAOYSA-N 1 1 394.881 4.602 1 0 GJAFMO O[C@@H](C[N@@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1cccc(Br)c1 ZINC000013766707 221288420 /nfs/dbraw/zinc/28/84/20/221288420.db2.gz OPZPEBWJFYVOEI-KRIYCRJKSA-N 1 1 386.333 4.893 1 0 GJAFMO CC(=O)NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1[N@H+]2Cc1ccco1 ZINC000061921147 222064143 /nfs/dbraw/zinc/06/41/43/222064143.db2.gz LXXQQOBXFGACDO-UQBPGWFLSA-N 1 1 386.495 4.759 3 0 GJAFMO CC1=Nc2ccc(Cl)cc2[C@H](c2ccc(O)cc2)N1CC[NH+]1CCCCC1 ZINC000072124648 222208423 /nfs/dbraw/zinc/20/84/23/222208423.db2.gz GWFSDJILIFKUIA-QFIPXVFZSA-N 1 1 383.923 4.986 1 0 GJAFMO c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@@H]([C@@H]3CCOC3)[NH2+]2)nc1-c1ccccc1 ZINC000084688195 208096172 /nfs/dbraw/zinc/09/61/72/208096172.db2.gz VIQAUCPQTICPGJ-BSLALVQMSA-N 1 1 384.483 4.523 1 0 GJAFMO C[C@H](C[N@H+]1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1 ZINC000013475620 221268730 /nfs/dbraw/zinc/26/87/30/221268730.db2.gz VCCBCXVFGHTDQN-MQVPCNEGSA-N 1 1 379.544 4.912 1 0 GJAFMO Cc1c(-c2ccccc2)[nH]c(=O)n1C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013799240 221289801 /nfs/dbraw/zinc/28/98/01/221289801.db2.gz FNWIXECQKCBEDQ-UHFFFAOYSA-N 1 1 381.907 4.642 1 0 GJAFMO CC(=O)NCC1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1[N@H+]2Cc1ccco1 ZINC000061921146 222064751 /nfs/dbraw/zinc/06/47/51/222064751.db2.gz IXIWEADKFQCBIP-SQJMNOBHSA-N 1 1 386.495 4.759 3 0 GJAFMO O=C1CS[C@@H](c2cccs2)N1CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000072106138 222205348 /nfs/dbraw/zinc/20/53/48/222205348.db2.gz RKNPUSFPDZCFJT-SFHVURJKSA-N 1 1 389.933 4.636 1 0 GJAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOCC1 ZINC000008582026 581098342 /nfs/dbraw/zinc/09/83/42/581098342.db2.gz BCWVVERKADMJGG-UHFFFAOYSA-N 1 1 386.455 4.824 1 0 in-vitro GJAFMO O=C(CC[N@@H+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccccc1 ZINC000026664886 207317678 /nfs/dbraw/zinc/31/76/78/207317678.db2.gz CCQXLGALTORBFA-ARNLJNQMSA-N 1 1 375.512 4.724 1 0 GJAFMO O=c1[nH]c([C@@H]2CCC[C@H]([N@@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954655 207351511 /nfs/dbraw/zinc/35/15/11/207351511.db2.gz FSTPASBRYMQDSX-RTWAWAEBSA-N 1 1 385.511 4.739 1 0 GJAFMO CCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCCC2 ZINC000029325384 207359684 /nfs/dbraw/zinc/35/96/84/207359684.db2.gz UCTIUPJKMIEBRR-UHFFFAOYSA-N 1 1 398.514 4.610 1 0 GJAFMO O[C@@H]1c2ccc(F)cc2C[C@H]1[N@@H+]1CC=C(c2cccc3c2SCCC3)CC1 ZINC000013471807 221269435 /nfs/dbraw/zinc/26/94/35/221269435.db2.gz RDPRQQOVVMNYFR-FGZHOGPDSA-N 1 1 381.516 4.611 1 0 GJAFMO CCN1c2cccc3c2[C@@](CCCC[N@H+]2CCc4sccc4C2)(CCC3)C1=O ZINC000013817883 221290327 /nfs/dbraw/zinc/29/03/27/221290327.db2.gz ACCXXSBGCCOECP-XMMPIXPASA-N 1 1 394.584 4.917 1 0 GJAFMO CCC(CC)C[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]1(O)CC ZINC000017000735 221375348 /nfs/dbraw/zinc/37/53/48/221375348.db2.gz XQDQBYIIIBVIBX-RFWXGWTQSA-N 1 1 375.553 4.590 3 0 GJAFMO Cc1nc2ccc(F)cc2c(Nc2ccc(N3CC[N@H+](C)[C@@H](C)C3)cc2)c1C ZINC000169354811 136197312 /nfs/dbraw/zinc/19/73/12/136197312.db2.gz OGGREUDUNWRXNK-HNNXBMFYSA-N 1 1 378.495 4.875 1 0 GJAFMO Cc1nc2ccc(F)cc2c(Nc2ccc(N3CC[N@@H+](C)[C@@H](C)C3)cc2)c1C ZINC000169354811 136197313 /nfs/dbraw/zinc/19/73/13/136197313.db2.gz OGGREUDUNWRXNK-HNNXBMFYSA-N 1 1 378.495 4.875 1 0 GJAFMO Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CC[N@@H+]1CC[C@@H](O)c1cccs1 ZINC000058672884 222056623 /nfs/dbraw/zinc/05/66/23/222056623.db2.gz RBIPSMFEMQGQTP-GNXKAVGDSA-N 1 1 383.557 4.636 1 0 GJAFMO CC(C)NC(=O)[C@]1(C)CCCC[N@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000061908189 222063232 /nfs/dbraw/zinc/06/32/32/222063232.db2.gz LEYWHNPBRHZSND-DEOSSOPVSA-N 1 1 380.532 4.535 3 0 GJAFMO OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)[N@@H+]2CCCOc1ccc(F)cc1 ZINC000082149909 222310506 /nfs/dbraw/zinc/31/05/06/222310506.db2.gz AWIYLVWAILOVMX-RLAPIPATSA-N 1 1 389.898 4.763 1 0 GJAFMO CC[N@@H+](CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC ZINC000003785305 581095467 /nfs/dbraw/zinc/09/54/67/581095467.db2.gz RTNGBTCZDTVPTB-UHFFFAOYSA-N 1 1 399.531 4.978 1 0 GJAFMO COc1ccc(-c2[nH+]c3cc(C)ccn3c2NCc2ccc3c(c2)OCO3)cc1 ZINC000004848440 206292760 /nfs/dbraw/zinc/29/27/60/206292760.db2.gz BMUPEOLPIQWHNK-UHFFFAOYSA-N 1 1 387.439 4.659 3 0 GJAFMO CC(C)(C)c1cc(-c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)c(O)c(C(C)(C)C)c1 ZINC000002007571 206396127 /nfs/dbraw/zinc/39/61/27/206396127.db2.gz VMVHIMPVDDZYFD-UHFFFAOYSA-N 1 1 390.531 4.880 1 0 GJAFMO CCN1CC[N@@H+](C(C)C)[C@@H]2CCn3c4ccc(Br)cc4c(C)c3[C@@H]21 ZINC000027305249 207323800 /nfs/dbraw/zinc/32/38/00/207323800.db2.gz SJMMYDKOSBAHKK-UYAOXDASSA-N 1 1 390.369 4.572 1 0 GJAFMO CCc1ccccc1[C@@H]1CC[N@@H+](Cc2cccnc2)[C@@H](c2ccccc2)[C@H]1CO ZINC000028713129 207347196 /nfs/dbraw/zinc/34/71/96/207347196.db2.gz SCAAWDRVJUXIRP-GSDHBNRESA-N 1 1 386.539 4.983 1 0 GJAFMO CC[C@@H]1[C@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CC[N@H+]3CC2CCC2)CC(=O)[C@H]1C ZINC000029217215 207358999 /nfs/dbraw/zinc/35/89/99/207358999.db2.gz QRFWDSLATKWFKE-BCXBVKLZSA-N 1 1 381.560 4.615 1 0 GJAFMO CCn1cc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1 ZINC000012297666 221175981 /nfs/dbraw/zinc/17/59/81/221175981.db2.gz ZKWMVQGOWBUZOS-OAQYLSRUSA-N 1 1 391.490 4.804 3 0 GJAFMO CCn1cc(C[N@H+]2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1 ZINC000012297666 221175983 /nfs/dbraw/zinc/17/59/83/221175983.db2.gz ZKWMVQGOWBUZOS-OAQYLSRUSA-N 1 1 391.490 4.804 3 0 GJAFMO CCn1c2ccccc2n([C@H]2CC[N@H+]3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O ZINC000013588457 221275368 /nfs/dbraw/zinc/27/53/68/221275368.db2.gz RTCXPSZQJKHURF-HKBOAZHASA-N 1 1 375.516 4.754 1 0 GJAFMO CCn1c2ccccc2n([C@@H]2CC[N@H+]3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O ZINC000013588458 221275660 /nfs/dbraw/zinc/27/56/60/221275660.db2.gz RTCXPSZQJKHURF-NJYVYQBISA-N 1 1 375.516 4.754 1 0 GJAFMO COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[N@H+]3CCCC[C@@H]3C2)cc1 ZINC000061948175 222064242 /nfs/dbraw/zinc/06/42/42/222064242.db2.gz JQFFTMOHPXWTOK-LJQANCHMSA-N 1 1 379.500 4.881 3 0 GJAFMO CCCCNc1c(-c2ccc(O)c(OC)c2)[nH+]c2ccc(Br)cn21 ZINC000169326580 222535168 /nfs/dbraw/zinc/53/51/68/222535168.db2.gz WQHLZDUXXRIXHB-UHFFFAOYSA-N 1 1 390.281 4.690 1 0 GJAFMO Fc1ccc(CCN[C@@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)[NH2+]C2)cc1 ZINC000026291693 207312083 /nfs/dbraw/zinc/31/20/83/207312083.db2.gz WKLBFENBPOHLAL-RPBOFIJWSA-N 1 1 388.530 4.911 1 0 GJAFMO CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)OC3CCCC3)C[N@@H+](C)[C@H]1C2 ZINC000027520322 207325044 /nfs/dbraw/zinc/32/50/44/207325044.db2.gz HABYASVSTPZMRU-ZNLUXHQJSA-N 1 1 380.532 4.668 1 0 GJAFMO COc1ccc2c(c1)CCC=C2CCC[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000029059994 207356019 /nfs/dbraw/zinc/35/60/19/207356019.db2.gz CIZNGVIPVFMLRQ-UHFFFAOYSA-N 1 1 393.527 4.881 1 0 GJAFMO COc1cc(C)c2nc3n[nH]c(C)c3c(C[N@H+]3CCC[C@H](C(F)(F)F)C3)c2c1 ZINC000073166974 208033116 /nfs/dbraw/zinc/03/31/16/208033116.db2.gz PYMDZQJEBYTAEQ-ZDUSSCGKSA-N 1 1 392.425 4.511 1 0 GJAFMO Cc1ccc(F)cc1C(=O)Nc1ccc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)cc1C ZINC000096271311 208300306 /nfs/dbraw/zinc/30/03/06/208300306.db2.gz RTNOWHVTNCEMDM-GHTZIAJQSA-N 1 1 395.522 4.758 1 0 GJAFMO C[C@@H](C[N@H+]1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1 ZINC000013475612 221269001 /nfs/dbraw/zinc/26/90/01/221269001.db2.gz UDESXJATSXUHTE-UODBTFMRSA-N 1 1 379.544 4.912 1 0 GJAFMO COc1ccc(C(=O)Sc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@H](C3)[C@@H]2C)cc1 ZINC000029394253 207361336 /nfs/dbraw/zinc/36/13/36/207361336.db2.gz RYRZMIGHTQNOPF-PNDGYVOYSA-N 1 1 381.541 4.782 1 0 GJAFMO Fc1ccc(-c2ccc(C[NH+]3CCN(c4cccc5ccoc54)CC3)[nH]2)cc1 ZINC000053098495 136177514 /nfs/dbraw/zinc/17/75/14/136177514.db2.gz PGNHBJGIQAEIHD-UHFFFAOYSA-N 1 1 375.447 4.889 1 0 investigational GJAFMO COc1ccc(NC(=O)[C@@]2(C)CC[N@@H+]2Cc2csc3ccccc23)cc1OC ZINC000061904174 222063316 /nfs/dbraw/zinc/06/33/16/222063316.db2.gz KAWFAQNKQJLXIH-JOCHJYFZSA-N 1 1 396.512 4.522 3 0 GJAFMO COc1ccc(NC(=O)[C@@]2(C)CC[N@H+]2Cc2csc3ccccc23)cc1OC ZINC000061904174 222063319 /nfs/dbraw/zinc/06/33/19/222063319.db2.gz KAWFAQNKQJLXIH-JOCHJYFZSA-N 1 1 396.512 4.522 3 0 GJAFMO COc1ccc2cc(-c3ccc([C@]4(O)C[N@@H+]5CCCC[C@@H]5CO4)cc3)ccc2c1 ZINC000064512947 222072859 /nfs/dbraw/zinc/07/28/59/222072859.db2.gz FQOHITNGFXAXCL-NOZRDPDXSA-N 1 1 389.495 4.545 1 0 GJAFMO COc1ccc2cc(-c3ccc([C@]4(O)C[N@H+]5CCCC[C@@H]5CO4)cc3)ccc2c1 ZINC000064512947 222072863 /nfs/dbraw/zinc/07/28/63/222072863.db2.gz FQOHITNGFXAXCL-NOZRDPDXSA-N 1 1 389.495 4.545 1 0 GJAFMO O=C1Nc2cccc3c2[C@]1(CCCC[N@@H+]1CCc2c4ccccc4[nH]c2C1)CCC3 ZINC000002007271 212262223 /nfs/dbraw/zinc/26/22/23/212262223.db2.gz FDHWGBQQOFQIKJ-SANMLTNESA-N 1 1 399.538 4.923 1 0 GJAFMO O=C1Nc2cccc3c2[C@]1(CCCC[N@H+]1CCc2c4ccccc4[nH]c2C1)CCC3 ZINC000002007271 212262227 /nfs/dbraw/zinc/26/22/27/212262227.db2.gz FDHWGBQQOFQIKJ-SANMLTNESA-N 1 1 399.538 4.923 1 0 GJAFMO COc1ccc(-c2nc3ccc(-c4nc5cc(N(C)C)ccc5[nH]4)cc3[nH]2)cc1 ZINC000026725155 207317463 /nfs/dbraw/zinc/31/74/63/207317463.db2.gz OCYYLRWZHGGHLN-UHFFFAOYSA-N 1 1 383.455 4.848 1 0 GJAFMO Cc1ccc2[nH]c(=O)c(-c3cc(C)cc(C)c3)c(OC[C@@H]3CCC[N@H+](C)C3)c2c1 ZINC000026577332 207316239 /nfs/dbraw/zinc/31/62/39/207316239.db2.gz MOPMOHUDZLUYLM-LJQANCHMSA-N 1 1 390.527 4.841 1 0 GJAFMO Fc1ccc(-n2c3ccc(F)cc3c3c2CC[N@@H+](CCc2ccncc2)C3)cc1 ZINC000029484235 207363596 /nfs/dbraw/zinc/36/35/96/207363596.db2.gz UZGUUMLQIBTEQO-UHFFFAOYSA-N 1 1 389.449 4.905 1 0 GJAFMO Fc1ccc(-n2c3ccc(F)cc3c3c2CC[N@H+](CCc2ccncc2)C3)cc1 ZINC000029484235 207363603 /nfs/dbraw/zinc/36/36/03/207363603.db2.gz UZGUUMLQIBTEQO-UHFFFAOYSA-N 1 1 389.449 4.905 1 0 GJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2 ZINC000100759568 208381372 /nfs/dbraw/zinc/38/13/72/208381372.db2.gz QANVKGAEBNRIDN-BKFWDETESA-N 1 1 389.543 4.686 1 0 GJAFMO OC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CC[N@H+]2Cc1ccc(F)cc1 ZINC000095877410 222360372 /nfs/dbraw/zinc/36/03/72/222360372.db2.gz WREHTNPVNDWWAK-NQHRYMMQSA-N 1 1 388.486 4.842 1 0 GJAFMO