smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(Cl)c1Nc1nc2ccc(N3CCCCC3)nc2n2c[nH+]cc12 ZINC000013582043 210069328 /nfs/dbraw/zinc/06/93/28/210069328.db2.gz JDMKPTIBDMBQSP-UHFFFAOYSA-N 1 2 392.894 4.973 1 0 GJAFLO O=C(c1ccc(Cl)cc1)[C@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000026010336 209241782 /nfs/dbraw/zinc/24/17/82/209241782.db2.gz JEJKUJCMWOGJHW-SFHVURJKSA-N 1 2 395.673 4.614 1 0 GJAFLO CN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1 ZINC000022937845 204794046 /nfs/dbraw/zinc/79/40/46/204794046.db2.gz RVTSEJPJOSUHFO-UYAOXDASSA-N 1 2 378.413 4.669 1 0 GJAFLO Nc1[nH+]cnc2c1N=C1c3ccccc3CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000053242958 205135457 /nfs/dbraw/zinc/13/54/57/205135457.db2.gz JWKUYYITOSCAPW-IAGOWNOFSA-N 1 2 375.863 4.562 1 0 GJAFLO CC[C@H](CO)Oc1cc2c([nH+]cn2C(C)C)c(NCc2cc(C)cc(C)c2)c1 ZINC000061948983 205184021 /nfs/dbraw/zinc/18/40/21/205184021.db2.gz HTPGJZWIMNLUFA-LJQANCHMSA-N 1 2 381.520 4.996 3 0 GJAFLO Cc1ccc(-c2[nH+]ccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 ZINC000084711403 205399092 /nfs/dbraw/zinc/39/90/92/205399092.db2.gz YLQZACBCJBUTDN-UHFFFAOYSA-N 1 2 398.466 4.622 1 0 GJAFLO COc1cc(Sc2c3ccccc3[nH]c2-c2[nH]cc[nH+]2)cc(OC)c1OC ZINC000095593165 211281060 /nfs/dbraw/zinc/28/10/60/211281060.db2.gz JJOSFFPJULJWTR-UHFFFAOYSA-N 1 2 381.457 4.735 1 0 GJAFLO CCS(=O)(=O)Nc1cc(C2CCCCC2)cc2c1CCC[C@@H]2c1c[nH]c[nH+]1 ZINC000013580200 210068090 /nfs/dbraw/zinc/06/80/90/210068090.db2.gz QFSWDHAWKWSHQS-SFHVURJKSA-N 1 2 387.549 4.687 1 0 GJAFLO Nc1nc(N)c2c(Cl)c(N(Cc3ccccc3)Cc3ccccc3)ccc2[nH+]1 ZINC000045323851 205095415 /nfs/dbraw/zinc/09/54/15/205095415.db2.gz XWRSIHZLLDQTBI-UHFFFAOYSA-N 1 2 389.890 4.654 1 0 GJAFLO Cc1cc2c3cc(C)ccc3nc(CCc3[nH+]c(-c4ccccc4)cn3C)n2n1 ZINC000066251946 211002492 /nfs/dbraw/zinc/00/24/92/211002492.db2.gz PXIUKGSKVQLIBW-UHFFFAOYSA-N 1 2 381.483 4.685 1 0 GJAFLO Fc1ccc2c(c1)[C@H](OCc1c(F)cccc1F)[C@@H](Cn1cc[nH+]c1)S2 ZINC000011616890 204347920 /nfs/dbraw/zinc/34/79/20/204347920.db2.gz INJPEINGXBVKEB-MOPGFXCFSA-N 1 2 376.403 4.733 1 0 in-man GJAFLO O=c1cc(Cn2c(CC3CCCC3)[nH+]c3ccccc32)c2ccc(F)c(F)c2[nH]1 ZINC000072108955 205304109 /nfs/dbraw/zinc/30/41/09/205304109.db2.gz XYZJLPNLBXTRCR-UHFFFAOYSA-N 1 2 393.437 4.937 1 0 GJAFLO CSc1ccc(C[N@@H+]2CC[C@@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000061929397 205184155 /nfs/dbraw/zinc/18/41/55/205184155.db2.gz HZBQMEZTQRLARR-QFIPXVFZSA-N 1 2 377.513 4.560 3 0 GJAFLO CSc1ccc(C[N@H+]2CC[C@@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000061929397 205184161 /nfs/dbraw/zinc/18/41/61/205184161.db2.gz HZBQMEZTQRLARR-QFIPXVFZSA-N 1 2 377.513 4.560 3 0 GJAFLO COc1ccc(-c2[nH+]c(/C=C3/C(=O)Nc4ccc(F)cc43)c3ccccn32)cc1 ZINC000072108061 211069412 /nfs/dbraw/zinc/06/94/12/211069412.db2.gz YKFPNYPKLONKNC-QGOAFFKASA-N 1 2 385.398 4.642 1 0 GJAFLO Cc1nc2sccn2c1C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000019791391 210296063 /nfs/dbraw/zinc/29/60/63/210296063.db2.gz VHAKJHWVYFRGCE-NRFANRHFSA-N 1 2 393.487 4.979 1 0 GJAFLO Cc1nc2sccn2c1C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000019791391 210296065 /nfs/dbraw/zinc/29/60/65/210296065.db2.gz VHAKJHWVYFRGCE-NRFANRHFSA-N 1 2 393.487 4.979 1 0 GJAFLO CC(C)COc1ccc2cc(-c3nn(C(C)C)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084672486 205397288 /nfs/dbraw/zinc/39/72/88/205397288.db2.gz FOJGRLUYLZGTIX-UHFFFAOYSA-N 1 2 375.476 4.844 1 0 GJAFLO Nc1scc(C[N@@H+]2CCc3ccccc3C2)c1C(=O)c1ccc(Cl)cc1 ZINC000096914667 211351041 /nfs/dbraw/zinc/35/10/41/211351041.db2.gz XKOOKADFGZCBEH-UHFFFAOYSA-N 1 2 382.916 4.773 1 0 GJAFLO Nc1scc(C[N@H+]2CCc3ccccc3C2)c1C(=O)c1ccc(Cl)cc1 ZINC000096914667 211351045 /nfs/dbraw/zinc/35/10/45/211351045.db2.gz XKOOKADFGZCBEH-UHFFFAOYSA-N 1 2 382.916 4.773 1 0 GJAFLO FC(F)(F)c1ccc(OC2[C@@H](n3ccnc3)CCC[C@@H]2n2cc[nH+]c2)cc1 ZINC000040865887 205073652 /nfs/dbraw/zinc/07/36/52/205073652.db2.gz DNBQVPSYYPANAF-IRXDYDNUSA-N 1 2 376.382 4.512 1 0 GJAFLO COc1ccc(-c2[nH+]c(/C=C3/C(=O)Nc4ccccc43)c3ccccn32)cc1OC ZINC000072108171 211069899 /nfs/dbraw/zinc/06/98/99/211069899.db2.gz GKXGLOAIMORPKG-SAPNQHFASA-N 1 2 397.434 4.511 1 0 GJAFLO C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21 ZINC000045371998 205095979 /nfs/dbraw/zinc/09/59/79/205095979.db2.gz BXQUKLOIAUHWPJ-PKOBYXMFSA-N 1 2 392.724 4.743 1 0 GJAFLO C[N@H+]1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21 ZINC000045371998 205095983 /nfs/dbraw/zinc/09/59/83/205095983.db2.gz BXQUKLOIAUHWPJ-PKOBYXMFSA-N 1 2 392.724 4.743 1 0 GJAFLO C[NH+]1CCN([C@@H]2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1 ZINC000064549169 222073688 /nfs/dbraw/zinc/07/36/88/222073688.db2.gz QIEFWSCBWYBVOT-JOCHJYFZSA-N 1 2 387.552 4.744 1 0 GJAFLO Cc1c(C(=O)c2ccc3ccccc3c2)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742589 210088435 /nfs/dbraw/zinc/08/84/35/210088435.db2.gz OOGDVBLFZOHLBX-UHFFFAOYSA-N 1 2 398.506 4.666 1 0 GJAFLO Nc1[nH+]cnc2c1c(-c1ccc3ccccc3c1)nn2C/C=C/c1ccccc1 ZINC000064479877 205191008 /nfs/dbraw/zinc/19/10/08/205191008.db2.gz UQUNYMHNTSPLIC-RMKNXTFCSA-N 1 2 377.451 4.942 1 0 GJAFLO Cc1ccc(-c2c[nH]c[nH+]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 ZINC000084690532 211174734 /nfs/dbraw/zinc/17/47/34/211174734.db2.gz VMANFLQBPGTNHR-UHFFFAOYSA-N 1 2 384.439 4.611 1 0 GJAFLO O=c1oc(NC2CCCCC2)nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000013678175 210078464 /nfs/dbraw/zinc/07/84/64/210078464.db2.gz GOZIDNSQWCCLOP-UHFFFAOYSA-N 1 2 395.528 4.552 1 0 GJAFLO O=c1oc(NC2CCCCC2)nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000013678175 210078468 /nfs/dbraw/zinc/07/84/68/210078468.db2.gz GOZIDNSQWCCLOP-UHFFFAOYSA-N 1 2 395.528 4.552 1 0 GJAFLO Fc1ccc2c(c1)[C@H](OCc1c(F)cccc1F)[C@H](Cn1cc[nH+]c1)S2 ZINC000000576025 209249886 /nfs/dbraw/zinc/24/98/86/209249886.db2.gz INJPEINGXBVKEB-OALUTQOASA-N 1 2 376.403 4.733 1 0 in-man GJAFLO COc1ccc2c(c1)[C@@]1(COC(=[NH2+])N1)c1cc(-c3ccc(Cl)cc3)ccc1O2 ZINC000095578678 211279345 /nfs/dbraw/zinc/27/93/45/211279345.db2.gz DXRYFIGXKYTLSD-JOCHJYFZSA-N 1 2 392.842 4.710 1 0 GJAFLO Fc1cc(Cl)ccc1[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000072184309 136167518 /nfs/dbraw/zinc/16/75/18/136167518.db2.gz UGROQFKCZGEDOF-QFIPXVFZSA-N 1 2 381.882 4.786 1 0 GJAFLO Nc1[nH+]cnc2c1N=C1c3ccccc3CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000053242960 205134596 /nfs/dbraw/zinc/13/45/96/205134596.db2.gz JWKUYYITOSCAPW-IRXDYDNUSA-N 1 2 375.863 4.562 1 0 GJAFLO CCN(CC)C(=O)CC[C@@]1(c2ccc(Cl)cc2)c2ccccc2-c2[nH+]ccn21 ZINC000072107761 222206326 /nfs/dbraw/zinc/20/63/26/222206326.db2.gz GEFKGCGLIPFFLO-HSZRJFAPSA-N 1 2 393.918 4.957 1 0 GJAFLO COc1ccc2c(c1)[C@H](C)N(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)CC2 ZINC000064548807 537010742 /nfs/dbraw/zinc/01/07/42/537010742.db2.gz ZZXNIZHTRGWYOO-KRWDZBQOSA-N 1 2 391.490 4.956 1 0 GJAFLO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)c1ccc2cc(O)c(OC)cc2c1 ZINC000085630789 291140743 /nfs/dbraw/zinc/14/07/43/291140743.db2.gz OSIGZFANFJEVKB-MRXNPFEDSA-N 1 2 385.504 4.502 1 0 biogenic,in-vitro GJAFLO Clc1ccc(C(c2ccc(Cl)cc2)(c2cncnc2)n2cc[nH+]c2)cc1 ZINC000005117175 209231098 /nfs/dbraw/zinc/23/10/98/209231098.db2.gz PWNCFCILBAAISL-UHFFFAOYSA-N 1 2 381.266 4.820 1 0 GJAFLO Nc1nc2[nH]c(CCc3ccccc3)cc2c(Nc2ccc(F)c(Cl)c2)[nH+]1 ZINC000040833828 205072704 /nfs/dbraw/zinc/07/27/04/205072704.db2.gz YQKMPOKWRHBWLE-UHFFFAOYSA-N 1 2 381.842 4.861 1 0 GJAFLO COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cc[nH+]c1 ZINC000040896013 205074544 /nfs/dbraw/zinc/07/45/44/205074544.db2.gz GKWLLLGHRAPCSY-IBGZPJMESA-N 1 2 394.272 4.840 1 0 GJAFLO Cc1noc(C)c1-c1ccc2c(c1)[nH+]cc(C(=O)N(C)C)c2Nc1ccccc1 ZINC000084633770 205397235 /nfs/dbraw/zinc/39/72/35/205397235.db2.gz MUVYXKVWBXGOKB-UHFFFAOYSA-N 1 2 386.455 4.952 1 0 GJAFLO CNC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Cl)cc2)cc1)n1cc[nH+]c1 ZINC000095562277 211277050 /nfs/dbraw/zinc/27/70/50/211277050.db2.gz UQQAUGSCZCQMBX-IBGZPJMESA-N 1 2 382.895 4.642 1 0 GJAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC[C@@H]3CCCO3)c2)[nH]1 ZINC000040935456 581098378 /nfs/dbraw/zinc/09/83/78/581098378.db2.gz FTURNLLJKXQXEL-INIZCTEOSA-N 1 2 384.480 4.591 1 0 GJAFLO O=C(N[C@H](Cc1ccccc1)c1[nH]cc[nH+]1)C(c1ccccc1)c1ccccc1 ZINC000013741265 210088129 /nfs/dbraw/zinc/08/81/29/210088129.db2.gz OXWGOFHIZVUDGE-JOCHJYFZSA-N 1 2 381.479 4.642 1 0 GJAFLO Cc1nc2c3c([nH+]1)N(CC1CC1)CC[C@@H]3CN2c1ccc(Cl)cc1Cl ZINC000001491807 209331438 /nfs/dbraw/zinc/33/14/38/209331438.db2.gz YALBAQFFCQQJKN-CYBMUJFWSA-N 1 2 375.303 4.947 1 0 GJAFLO Cn1cc([C@H](c2ccc(F)cc2)n2cc[nH+]c2)c2cc(Br)ccc21 ZINC000011687225 204351495 /nfs/dbraw/zinc/35/14/95/204351495.db2.gz UAPZRTARLLMWAH-IBGZPJMESA-N 1 2 384.252 4.914 1 0 GJAFLO COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cc[nH+]c1 ZINC000040896010 205073923 /nfs/dbraw/zinc/07/39/23/205073923.db2.gz GKWLLLGHRAPCSY-LJQANCHMSA-N 1 2 394.272 4.840 1 0 GJAFLO Cc1c(Cl)cccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@@H]1N2C ZINC000049033540 205125103 /nfs/dbraw/zinc/12/51/03/205125103.db2.gz CMVAQMSIKMGJQD-CTNGQTDRSA-N 1 2 385.895 4.628 1 0 GJAFLO Cc1c(Cl)cccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@@H]1N2C ZINC000049033540 205125107 /nfs/dbraw/zinc/12/51/07/205125107.db2.gz CMVAQMSIKMGJQD-CTNGQTDRSA-N 1 2 385.895 4.628 1 0 GJAFLO Nc1[nH+]cnc2c1N=C1c3ccccc3CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000053242956 205135346 /nfs/dbraw/zinc/13/53/46/205135346.db2.gz JWKUYYITOSCAPW-DLBZAZTESA-N 1 2 375.863 4.562 1 0 GJAFLO COc1ccc([C@@]2(c3cccc(-c4cccc(Cl)c4)c3)COC(=[NH2+])N2)cc1 ZINC000095575815 211278485 /nfs/dbraw/zinc/27/84/85/211278485.db2.gz METABQXTPBWILS-JOCHJYFZSA-N 1 2 378.859 4.604 1 0 GJAFLO CCCCCC[N@@H+]1CCc2c(c3cc(I)ccc3n2C)C1 ZINC000071341458 205283970 /nfs/dbraw/zinc/28/39/70/205283970.db2.gz HWMDLFNIINBOHR-UHFFFAOYSA-N 1 2 396.316 4.721 1 0 GJAFLO CCCCCC[N@H+]1CCc2c(c3cc(I)ccc3n2C)C1 ZINC000071341458 205283973 /nfs/dbraw/zinc/28/39/73/205283973.db2.gz HWMDLFNIINBOHR-UHFFFAOYSA-N 1 2 396.316 4.721 1 0 GJAFLO O=c1cc(Cn2c3ccccc3[nH+]c2C2CCCC2)c2ccc(F)c(F)c2[nH]1 ZINC000072110994 205305045 /nfs/dbraw/zinc/30/50/45/205305045.db2.gz UAASLCSDDANECG-UHFFFAOYSA-N 1 2 379.410 4.862 1 0 GJAFLO CCN(CC)c1ccc2nc(Nc3c(C)cccc3Cl)c3c[nH+]cn3c2n1 ZINC000013582035 210069684 /nfs/dbraw/zinc/06/96/84/210069684.db2.gz OLCJBSCNDOMECB-UHFFFAOYSA-N 1 2 380.883 4.829 1 0 GJAFLO Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cc[nH+]c3)ccc12 ZINC000001537824 209226597 /nfs/dbraw/zinc/22/65/97/209226597.db2.gz IOUDUHWREIAEKP-UHFFFAOYSA-N 1 2 387.487 4.599 1 0 GJAFLO COc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)[C@H]2C ZINC000064540820 136156881 /nfs/dbraw/zinc/15/68/81/136156881.db2.gz BHBKXWBTOSQGAU-KRWDZBQOSA-N 1 2 391.490 4.956 1 0 GJAFLO COc1ccc(CN2CC[N@H+](Cc3ccc(OC)cc3)C2c2ccccc2)cc1 ZINC000019318988 210238991 /nfs/dbraw/zinc/23/89/91/210238991.db2.gz KGNRZOAEBGORNQ-UHFFFAOYSA-N 1 2 388.511 4.720 1 0 GJAFLO COc1ccc(CN2CC[N@@H+](Cc3ccc(OC)cc3)C2c2ccccc2)cc1 ZINC000019318988 210238995 /nfs/dbraw/zinc/23/89/95/210238995.db2.gz KGNRZOAEBGORNQ-UHFFFAOYSA-N 1 2 388.511 4.720 1 0 GJAFLO Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(C)c(C)cc3NC(=[NH2+])C2)cc1 ZINC000013743145 210088741 /nfs/dbraw/zinc/08/87/41/210088741.db2.gz DHBAGEFUGIDMEJ-UHFFFAOYSA-N 1 2 394.482 4.859 1 0 GJAFLO COc1cc(C)cc2cc(C)c(-c3c(O)cc4c(c3OC)C=[NH+][C@@H](C)C4)c(O)c21 ZINC000095486023 291141237 /nfs/dbraw/zinc/14/12/37/291141237.db2.gz FQNCOMCESLWXJZ-AWEZNQCLSA-N 1 2 391.467 4.916 1 0 biogenic,in-vitro GJAFLO Cc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](c3ccc(Br)cc3)O2)cc1 ZINC000028768922 204880212 /nfs/dbraw/zinc/88/02/12/204880212.db2.gz ULQNPVHCFHITRN-UXHICEINSA-N 1 2 399.288 4.595 1 0 GJAFLO COc1ccc2c(c1)[C@]1(COC(=[NH2+])N1)c1cc(-c3ccc(Cl)cc3)ccc1O2 ZINC000095578679 211278068 /nfs/dbraw/zinc/27/80/68/211278068.db2.gz DXRYFIGXKYTLSD-QFIPXVFZSA-N 1 2 392.842 4.710 1 0 GJAFLO Clc1ccc([C@@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccccc3)O2)c(Cl)c1 ZINC000028770454 210534353 /nfs/dbraw/zinc/53/43/53/210534353.db2.gz UJOWQOKNROYLEP-RBUKOAKNSA-N 1 2 375.255 4.831 1 0 GJAFLO COc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)[C@@H]2C ZINC000064540823 136156883 /nfs/dbraw/zinc/15/68/83/136156883.db2.gz BHBKXWBTOSQGAU-QGZVFWFLSA-N 1 2 391.490 4.956 1 0 GJAFLO Cc1cc2c3cccc(C)c3nc(CCc3[nH+]c(-c4ccccc4)cn3C)n2n1 ZINC000066058935 205239061 /nfs/dbraw/zinc/23/90/61/205239061.db2.gz ZEXAAHUKGAXRFV-UHFFFAOYSA-N 1 2 381.483 4.685 1 0 GJAFLO Nc1[nH+]cnc2[nH]c(C(=O)c3ccccc3)c(-c3c(Cl)cccc3Cl)c21 ZINC000096921766 211351399 /nfs/dbraw/zinc/35/13/99/211351399.db2.gz GWSWWBPVINXTDG-UHFFFAOYSA-N 1 2 383.238 4.745 1 0 GJAFLO COc1ccccc1N1CC[NH+]([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072186493 537070060 /nfs/dbraw/zinc/07/00/60/537070060.db2.gz DCIWNBRALFUQIM-HSZRJFAPSA-N 1 2 393.918 4.655 1 0 GJAFLO O=C(c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000026008173 212158582 /nfs/dbraw/zinc/15/85/82/212158582.db2.gz CJQKTFJEKWXTLH-GOSISDBHSA-N 1 2 395.673 4.614 1 0 GJAFLO O[C@](Cn1cc[nH+]c1)(c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1 ZINC000013892877 221293003 /nfs/dbraw/zinc/29/30/03/221293003.db2.gz ANUBNQDGNKWPKW-QFIPXVFZSA-N 1 2 375.859 4.535 1 0 GJAFLO CCc1[nH+]c2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(CC)ccc3[nH]2)C1 ZINC000014976965 221323767 /nfs/dbraw/zinc/32/37/67/221323767.db2.gz SADOBIBJBVJXKY-GOSISDBHSA-N 1 2 386.499 4.730 1 0 GJAFLO COc1ccccc1N1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072186492 537069239 /nfs/dbraw/zinc/06/92/39/537069239.db2.gz DCIWNBRALFUQIM-QHCPKHFHSA-N 1 2 393.918 4.655 1 0 GJAFLO CSc1ccc(Nc2c(C(N)=O)c[nH+]c3cc(-c4ccncc4)ccc32)cc1 ZINC000028959768 207353452 /nfs/dbraw/zinc/35/34/52/207353452.db2.gz FBDWMDWIWNPBBU-UHFFFAOYSA-N 1 2 386.480 4.861 1 0 GJAFLO CC(C)Oc1ccc(Nc2c(C(N)=O)c[nH+]c3cc(-c4ccncc4)ccc32)cc1 ZINC000028959778 207354085 /nfs/dbraw/zinc/35/40/85/207354085.db2.gz UBHGMZGDQSDQFP-UHFFFAOYSA-N 1 2 398.466 4.927 1 0 GJAFLO C[C@@H]1CN(Cc2c[nH+]c[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc21 ZINC000013813345 221290598 /nfs/dbraw/zinc/29/05/98/221290598.db2.gz XTZAHDKEADCAKH-GOSISDBHSA-N 1 2 396.494 4.614 1 0 GJAFLO C[C@@H]1CN(Cc2c[nH]c[nH+]2)c2ccccc2CN1C(=O)c1cccc2ccccc21 ZINC000013813345 221290602 /nfs/dbraw/zinc/29/06/02/221290602.db2.gz XTZAHDKEADCAKH-GOSISDBHSA-N 1 2 396.494 4.614 1 0 GJAFLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccco2)n2c([nH+]c3ccccc32)N1 ZINC000064437206 222070918 /nfs/dbraw/zinc/07/09/18/222070918.db2.gz RMHISYMPPYJOHW-FQEVSTJZSA-N 1 2 388.402 4.696 1 0 GJAFLO Fc1ccc(-n2c(=S)n(C[NH+]3CCCC3)nc2-c2cccc(Cl)c2)cc1 ZINC000066100780 222137548 /nfs/dbraw/zinc/13/75/48/222137548.db2.gz ROLZEDBHHCSXCB-UHFFFAOYSA-N 1 2 388.899 4.916 1 0 GJAFLO COc1ccc2c(c1)[C@@]1(COC(=[NH2+])N1)c1cc(-c3ccccc3Cl)ccc1O2 ZINC000095576519 222356307 /nfs/dbraw/zinc/35/63/07/222356307.db2.gz CPTSXKPUIKUWDU-JOCHJYFZSA-N 1 2 392.842 4.710 1 0 GJAFLO CCC1(CC)c2c(ccc(OC)c2OC)C[C@H]2c3cc4c(cc3CC[N@H+]21)OCO4 ZINC000095605560 222359797 /nfs/dbraw/zinc/35/97/97/222359797.db2.gz BTZLGXKVLOJMMK-SFHVURJKSA-N 1 2 395.499 4.603 1 0 GJAFLO CCC1(CC)c2c(ccc(OC)c2OC)C[C@H]2c3cc4c(cc3CC[N@@H+]21)OCO4 ZINC000095605560 222359800 /nfs/dbraw/zinc/35/98/00/222359800.db2.gz BTZLGXKVLOJMMK-SFHVURJKSA-N 1 2 395.499 4.603 1 0 GJAFLO Cc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccc(Br)cc3)O2)cc1 ZINC000028768918 207347874 /nfs/dbraw/zinc/34/78/74/207347874.db2.gz ULQNPVHCFHITRN-PMACEKPBSA-N 1 2 399.288 4.595 1 0 GJAFLO Cc1c[nH]c(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH+]1 ZINC000084690533 208097723 /nfs/dbraw/zinc/09/77/23/208097723.db2.gz GMVNSGUKXHWVSS-UHFFFAOYSA-N 1 2 398.466 4.920 1 0 GJAFLO C[C@H]1CN(Cc2c[nH+]c[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc21 ZINC000013813348 221290226 /nfs/dbraw/zinc/29/02/26/221290226.db2.gz XTZAHDKEADCAKH-SFHVURJKSA-N 1 2 396.494 4.614 1 0 GJAFLO C[C@H]1CN(Cc2c[nH]c[nH+]2)c2ccccc2CN1C(=O)c1cccc2ccccc21 ZINC000013813348 221290231 /nfs/dbraw/zinc/29/02/31/221290231.db2.gz XTZAHDKEADCAKH-SFHVURJKSA-N 1 2 396.494 4.614 1 0 GJAFLO Fc1cc(Cl)ccc1[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000072184310 136167381 /nfs/dbraw/zinc/16/73/81/136167381.db2.gz UGROQFKCZGEDOF-JOCHJYFZSA-N 1 2 381.882 4.786 1 0 GJAFLO COc1ccccc1CCn1c[nH+]c(-c2ccc(OC)c(OC)c2)c1C(C)C ZINC000095565537 222355934 /nfs/dbraw/zinc/35/59/34/222355934.db2.gz OTQFUMHPQUDKDL-UHFFFAOYSA-N 1 2 380.488 4.942 3 0 GJAFLO O=C(NCc1ccc(Cc2c[nH]c[nH+]2)cc1)Nc1cc(Cl)cc(Cl)c1 ZINC000004821673 212145642 /nfs/dbraw/zinc/14/56/42/212145642.db2.gz CXNCQFJNXQAFND-UHFFFAOYSA-N 1 2 375.259 4.629 1 0 GJAFLO O=C(NCc1ccc(Cc2c[nH+]c[nH]2)cc1)Nc1cc(Cl)cc(Cl)c1 ZINC000004821673 212145646 /nfs/dbraw/zinc/14/56/46/212145646.db2.gz CXNCQFJNXQAFND-UHFFFAOYSA-N 1 2 375.259 4.629 1 0 GJAFLO Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cc[nH+]c3)c1)=N2 ZINC000101383338 208392636 /nfs/dbraw/zinc/39/26/36/208392636.db2.gz KJFSUONZDZKWIS-UHFFFAOYSA-N 1 2 384.361 4.663 1 0 GJAFLO Nc1nc2c(ccn2Cc2ccccc2)c(Nc2cccc(Br)c2)[nH+]1 ZINC000073296519 222269682 /nfs/dbraw/zinc/26/96/82/222269682.db2.gz ODNOXDGDVDWXGJ-UHFFFAOYSA-N 1 2 394.276 4.568 1 0 GJAFLO O=C(c1ccc(Cl)cc1)[C@@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000026010329 206302660 /nfs/dbraw/zinc/30/26/60/206302660.db2.gz JEJKUJCMWOGJHW-GOSISDBHSA-N 1 2 395.673 4.614 1 0 GJAFLO C[C@@H]1C[C@@H](O)[C@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccccc2)O1 ZINC000013809519 207001682 /nfs/dbraw/zinc/00/16/82/207001682.db2.gz VVKDQEPLGJTRKZ-NFHUAXAMSA-N 1 2 386.455 4.510 1 0 GJAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@@H]1c1ccc(Cl)cc1)CCCC3 ZINC000013837573 207002693 /nfs/dbraw/zinc/00/26/93/207002693.db2.gz JIRJOCYULBCNSY-GOSISDBHSA-N 1 2 398.890 4.557 1 0 GJAFLO Fc1ccc2c(c1)[C@@H](OCc1c(F)cccc1F)[C@H](Cn1cc[nH+]c1)S2 ZINC000011616891 221118838 /nfs/dbraw/zinc/11/88/38/221118838.db2.gz INJPEINGXBVKEB-RBUKOAKNSA-N 1 2 376.403 4.733 1 0 in-man GJAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)N1CCCCC1 ZINC000026830659 581101733 /nfs/dbraw/zinc/10/17/33/581101733.db2.gz UAXBMXKMEVRQFS-UHFFFAOYSA-N 1 2 384.483 4.706 1 0 GJAFLO O[C@](Cn1cc[nH+]c1)(c1ccc(-c2ccncc2)cc1)c1ccccc1Cl ZINC000026935177 207320807 /nfs/dbraw/zinc/32/08/07/207320807.db2.gz UYECFCAPMQOQQC-JOCHJYFZSA-N 1 2 375.859 4.535 1 0 GJAFLO Cc1ccc([C@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)cc1 ZINC000028766688 207348198 /nfs/dbraw/zinc/34/81/98/207348198.db2.gz KMZAWJQKQDNJHC-UXHICEINSA-N 1 2 399.288 4.595 1 0 GJAFLO Cc1cc(N2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)[nH+]1 ZINC000013116445 221262166 /nfs/dbraw/zinc/26/21/66/221262166.db2.gz YUBRFLQVVGZLGE-SVGJNIJCSA-N 1 2 389.474 4.610 1 0 GJAFLO c1c(C[NH+]2CCN(c3ccccc3)CC2)nc(-c2ccccc2)n1-c1ccccc1 ZINC000013491635 221270118 /nfs/dbraw/zinc/27/01/18/221270118.db2.gz RULCKCZJCPRPHI-UHFFFAOYSA-N 1 2 394.522 4.862 1 0 GJAFLO Nc1nc2[nH]c(Cc3ccccc3)cc2c(Nc2cccc(Br)c2)[nH+]1 ZINC000013859505 221291634 /nfs/dbraw/zinc/29/16/34/221291634.db2.gz ZCULMARKDXJUJE-UHFFFAOYSA-N 1 2 394.276 4.637 1 0 GJAFLO C[C@H]1CN(c2ncccc2Cl)CCN1c1[nH]c2ccc(C(C)(C)C)cc2[nH+]1 ZINC000028351570 207340160 /nfs/dbraw/zinc/34/01/60/207340160.db2.gz ABWOTHSYSVRTCD-AWEZNQCLSA-N 1 2 383.927 4.624 1 0 GJAFLO C[C@H]1CN(c2ncccc2Cl)CCN1c1[nH]c2cc(C(C)(C)C)ccc2[nH+]1 ZINC000028351570 207340164 /nfs/dbraw/zinc/34/01/64/207340164.db2.gz ABWOTHSYSVRTCD-AWEZNQCLSA-N 1 2 383.927 4.624 1 0 GJAFLO Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@@H]2N3C)c(C)c1 ZINC000013470197 221269180 /nfs/dbraw/zinc/26/91/80/221269180.db2.gz HBELXDSVRMNXTN-GGAORHGYSA-N 1 2 379.504 4.592 1 0 GJAFLO Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@@H]2N3C)c(C)c1 ZINC000013470197 221269186 /nfs/dbraw/zinc/26/91/86/221269186.db2.gz HBELXDSVRMNXTN-GGAORHGYSA-N 1 2 379.504 4.592 1 0 GJAFLO O=C(N[C@@H](Cc1ccccc1)c1[nH]cc[nH+]1)C(c1ccccc1)c1ccccc1 ZINC000013741264 221286741 /nfs/dbraw/zinc/28/67/41/221286741.db2.gz OXWGOFHIZVUDGE-QFIPXVFZSA-N 1 2 381.479 4.642 1 0 GJAFLO COc1ccc2c(c1)[C@@H](C)N(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)CC2 ZINC000064548808 537006439 /nfs/dbraw/zinc/00/64/39/537006439.db2.gz ZZXNIZHTRGWYOO-QGZVFWFLSA-N 1 2 391.490 4.956 1 0 GJAFLO COc1ccccc1NC(=O)N1CCC(c2[nH]c3cc(C)c(C)cc3[nH+]2)CC1 ZINC000001326476 206373143 /nfs/dbraw/zinc/37/31/43/206373143.db2.gz RBAOHTAGKFZWOU-UHFFFAOYSA-N 1 2 378.476 4.600 3 0 GJAFLO CN(C)c1ccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccccc2)cc1 ZINC000028960503 207354098 /nfs/dbraw/zinc/35/40/98/207354098.db2.gz ZHMUHIGWFWGPDC-UHFFFAOYSA-N 1 2 382.467 4.810 1 0 GJAFLO CCCCOc1ccc2cc(-c3nn(C(C)C)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084723947 222321704 /nfs/dbraw/zinc/32/17/04/222321704.db2.gz KKXDIDTZXUDGDY-UHFFFAOYSA-N 1 2 375.476 4.989 1 0 GJAFLO Cc1cccc(N2C(n3cncn3)=[NH+]c3ccccc3[C@H]2CC(=O)C(C)(C)C)c1 ZINC000103182373 136190967 /nfs/dbraw/zinc/19/09/67/136190967.db2.gz VSYIKTIAAVDIJP-HXUWFJFHSA-N 1 2 387.487 4.689 1 0 GJAFLO COc1ccc(C[C@H]2c3c(c4cc(C)ccc4n3C)CC[N@H+]2C)c(Cl)c1OC ZINC000026671018 207318021 /nfs/dbraw/zinc/31/80/21/207318021.db2.gz RACYRBNGVZFWQW-IBGZPJMESA-N 1 2 398.934 4.929 1 0 GJAFLO COc1ccc(C[C@H]2c3c(c4cc(C)ccc4n3C)CC[N@@H+]2C)c(Cl)c1OC ZINC000026671018 207318026 /nfs/dbraw/zinc/31/80/26/207318026.db2.gz RACYRBNGVZFWQW-IBGZPJMESA-N 1 2 398.934 4.929 1 0 GJAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccccc3)O2)c(Cl)c1 ZINC000028769185 207347815 /nfs/dbraw/zinc/34/78/15/207347815.db2.gz VPAQNBCTASXJSU-RBUKOAKNSA-N 1 2 375.255 4.831 1 0 GJAFLO COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)[nH+]c(-c3ccncc3C)n12 ZINC000073157971 208032054 /nfs/dbraw/zinc/03/20/54/208032054.db2.gz RFLZKIMBCYCKIA-UHFFFAOYSA-N 1 2 386.377 4.897 1 0 GJAFLO COc1ccc(C(=O)Nc2c(C)c[nH+]cc2C)c2ccc(C(F)(F)F)nc12 ZINC000013442862 221268134 /nfs/dbraw/zinc/26/81/34/221268134.db2.gz XUNHZDJAYPEEKV-UHFFFAOYSA-N 1 2 375.350 4.526 1 0 GJAFLO CCc1[nH+]c2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000014976956 221323323 /nfs/dbraw/zinc/32/33/23/221323323.db2.gz LKDVANPDDHJKRI-MRXNPFEDSA-N 1 2 392.890 4.821 1 0 GJAFLO Cc1nc2sccn2c1C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000019791392 207160736 /nfs/dbraw/zinc/16/07/36/207160736.db2.gz VHAKJHWVYFRGCE-OAQYLSRUSA-N 1 2 393.487 4.979 1 0 GJAFLO Cc1nc2sccn2c1C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000019791392 207160738 /nfs/dbraw/zinc/16/07/38/207160738.db2.gz VHAKJHWVYFRGCE-OAQYLSRUSA-N 1 2 393.487 4.979 1 0 GJAFLO CCCc1[nH+]c2ccc(C(=O)OC)cn2c1Cc1ccccc1C(F)(F)F ZINC000072137571 222211087 /nfs/dbraw/zinc/21/10/87/222211087.db2.gz QPPROYHSQCGIOT-UHFFFAOYSA-N 1 2 376.378 4.683 3 0 GJAFLO CCC1(CC)c2c(ccc(OC)c2OC)C[C@@H]2c3cc4c(cc3CC[N@H+]21)OCO4 ZINC000095605561 222359779 /nfs/dbraw/zinc/35/97/79/222359779.db2.gz BTZLGXKVLOJMMK-GOSISDBHSA-N 1 2 395.499 4.603 1 0 GJAFLO CCC1(CC)c2c(ccc(OC)c2OC)C[C@@H]2c3cc4c(cc3CC[N@@H+]21)OCO4 ZINC000095605561 222359782 /nfs/dbraw/zinc/35/97/82/222359782.db2.gz BTZLGXKVLOJMMK-GOSISDBHSA-N 1 2 395.499 4.603 1 0 GJAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC[C@H]3CCCO3)c2)[nH]1 ZINC000040935458 581098345 /nfs/dbraw/zinc/09/83/45/581098345.db2.gz FTURNLLJKXQXEL-MRXNPFEDSA-N 1 2 384.480 4.591 1 0 GJAFLO Cc1c(C(=O)c2cccc3ccccc32)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742556 206996799 /nfs/dbraw/zinc/99/67/99/206996799.db2.gz MCYSYVGXDRTALC-UHFFFAOYSA-N 1 2 398.506 4.666 1 0 GJAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](c2ccco2)C1C(=O)OCC ZINC000026578486 207316079 /nfs/dbraw/zinc/31/60/79/207316079.db2.gz DUQXIKWLVFOZKI-DTBMRADHSA-N 1 2 381.428 4.618 1 0 GJAFLO CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@@H]1N2C ZINC000013470187 221268985 /nfs/dbraw/zinc/26/89/85/221268985.db2.gz LZCXRMUTKSVDOD-GGAORHGYSA-N 1 2 379.504 4.790 1 0 GJAFLO CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@@H]1N2C ZINC000013470187 221268987 /nfs/dbraw/zinc/26/89/87/221268987.db2.gz LZCXRMUTKSVDOD-GGAORHGYSA-N 1 2 379.504 4.790 1 0 GJAFLO CCCCCc1[nH+]cn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1 ZINC000013525078 221271520 /nfs/dbraw/zinc/27/15/20/221271520.db2.gz QOXPHJBVQZXAIR-UHFFFAOYSA-N 1 2 386.492 4.815 1 0 GJAFLO Cc1c(C[NH+]2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc21 ZINC000026379989 207312673 /nfs/dbraw/zinc/31/26/73/207312673.db2.gz HHLKAXSAKNNFRQ-UHFFFAOYSA-N 1 2 384.479 4.624 1 0 GJAFLO Cc1cccc(N2C(n3cncn3)=[NH+]c3ccccc3[C@@H]2CC(=O)C(C)(C)C)c1 ZINC000103182376 136190978 /nfs/dbraw/zinc/19/09/78/136190978.db2.gz VSYIKTIAAVDIJP-FQEVSTJZSA-N 1 2 387.487 4.689 1 0 GJAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@@H]2N3C)cc1 ZINC000053022004 222008218 /nfs/dbraw/zinc/00/82/18/222008218.db2.gz NKJRRVBTMYRXRB-GGAORHGYSA-N 1 2 379.504 4.790 1 0 in-vivo GJAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@@H]2N3C)cc1 ZINC000053022004 222008222 /nfs/dbraw/zinc/00/82/22/222008222.db2.gz NKJRRVBTMYRXRB-GGAORHGYSA-N 1 2 379.504 4.790 1 0 in-vivo GJAFLO CCC[N@@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1ccc2c(c1)OCCO2 ZINC000071295461 222180040 /nfs/dbraw/zinc/18/00/40/222180040.db2.gz MOXQBEDVFPVIOI-DEOSSOPVSA-N 1 2 376.500 4.859 1 0 GJAFLO CCC[N@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1ccc2c(c1)OCCO2 ZINC000071295461 222180044 /nfs/dbraw/zinc/18/00/44/222180044.db2.gz MOXQBEDVFPVIOI-DEOSSOPVSA-N 1 2 376.500 4.859 1 0 GJAFLO Cc1[nH+]c(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3[C@@H]2C)c1C ZINC000002005353 212261408 /nfs/dbraw/zinc/26/14/08/212261408.db2.gz FEOTVFZHCHZXJX-HNNXBMFYSA-N 1 2 378.451 4.805 1 0 GJAFLO CCN1CC[N@H+](CC)[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl ZINC000022925819 207266386 /nfs/dbraw/zinc/26/63/86/207266386.db2.gz MUVZXIBWJZOIQX-BGYRXZFFSA-N 1 2 395.330 4.844 1 0 GJAFLO CCN1CC[N@@H+](CC)[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl ZINC000022925819 207266388 /nfs/dbraw/zinc/26/63/88/207266388.db2.gz MUVZXIBWJZOIQX-BGYRXZFFSA-N 1 2 395.330 4.844 1 0 GJAFLO CCN1CC[N@H+](CC)[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl ZINC000022925819 207266392 /nfs/dbraw/zinc/26/63/92/207266392.db2.gz MUVZXIBWJZOIQX-BGYRXZFFSA-N 1 2 395.330 4.844 1 0 GJAFLO CCN1CC[N@@H+](CC)[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl ZINC000022925819 207266396 /nfs/dbraw/zinc/26/63/96/207266396.db2.gz MUVZXIBWJZOIQX-BGYRXZFFSA-N 1 2 395.330 4.844 1 0 GJAFLO O[C@@](Cn1cc[nH+]c1)(c1ccc(-c2ccncc2)cc1)c1ccccc1Cl ZINC000026935172 207320819 /nfs/dbraw/zinc/32/08/19/207320819.db2.gz UYECFCAPMQOQQC-QFIPXVFZSA-N 1 2 375.859 4.535 1 0 GJAFLO COc1ccc([C@]2(c3cccc(-c4cccc(Cl)c4)c3)COC(=[NH2+])N2)cc1 ZINC000095575814 208234047 /nfs/dbraw/zinc/23/40/47/208234047.db2.gz METABQXTPBWILS-QFIPXVFZSA-N 1 2 378.859 4.604 1 0 GJAFLO COc1ccc([C@]2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(=[NH2+])N2)cc1 ZINC000095576947 222356560 /nfs/dbraw/zinc/35/65/60/222356560.db2.gz UUWQNWDGYVGXQT-QFIPXVFZSA-N 1 2 396.849 4.743 1 0 GJAFLO CCN(CC)c1cc2[nH+]c(-c3ccc(F)cc3)[nH]c2cc1NC(=O)C1CCC1 ZINC000096928343 208329021 /nfs/dbraw/zinc/32/90/21/208329021.db2.gz GZFYZEWMTORBQK-UHFFFAOYSA-N 1 2 380.467 4.954 1 0 GJAFLO CCN(CC)C(=O)CC[C@]1(c2ccc(Cl)cc2)c2ccccc2-c2[nH+]ccn21 ZINC000072107760 222205596 /nfs/dbraw/zinc/20/55/96/222205596.db2.gz GEFKGCGLIPFFLO-QHCPKHFHSA-N 1 2 393.918 4.957 1 0 GJAFLO COc1ccc(-c2nc3cc(-c4[nH]c5ccc(N(C)C)cc5[nH+]4)ccc3[nH]2)cc1 ZINC000026725155 207317467 /nfs/dbraw/zinc/31/74/67/207317467.db2.gz OCYYLRWZHGGHLN-UHFFFAOYSA-N 1 2 383.455 4.848 1 0 GJAFLO COc1ccc(-c2nc3ccc(-c4[nH]c5ccc(N(C)C)cc5[nH+]4)cc3[nH]2)cc1 ZINC000026725155 207317473 /nfs/dbraw/zinc/31/74/73/207317473.db2.gz OCYYLRWZHGGHLN-UHFFFAOYSA-N 1 2 383.455 4.848 1 0 GJAFLO Cc1[nH]cc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH+]1 ZINC000084703733 208097429 /nfs/dbraw/zinc/09/74/29/208097429.db2.gz VHCKBVYAKAYQCA-UHFFFAOYSA-N 1 2 398.466 4.920 1 0 GJAFLO COc1ccc2c(c1)[C@]1(COC(=[NH2+])N1)c1cc(-c3ccccc3Cl)ccc1O2 ZINC000095576520 208235142 /nfs/dbraw/zinc/23/51/42/208235142.db2.gz CPTSXKPUIKUWDU-QFIPXVFZSA-N 1 2 392.842 4.710 1 0 GJAFLO COc1cc(/C=C/c2nc3oc4ccccc4c3c(N)n2)ccc1-n1c[nH+]c(C)c1 ZINC000066263443 222138617 /nfs/dbraw/zinc/13/86/17/222138617.db2.gz LSDIFZDSLPSZLD-CSKARUKUSA-N 1 2 397.438 4.631 1 0 GJAFLO