smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000004098236 194377076 /nfs/dbraw/zinc/37/70/76/194377076.db2.gz NCALAYAMQHIWMN-REIDKSKDSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000004098236 194377078 /nfs/dbraw/zinc/37/70/78/194377078.db2.gz NCALAYAMQHIWMN-REIDKSKDSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccc(F)cc5)C4)[nH]n31)CC[NH+](Cc1ccc(F)cc1)C2 ZINC000100493036 569762293 /nfs/dbraw/zinc/76/22/93/569762293.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@@H]4CCC[N@H+](Cc5ccc(F)cc5)C4)[nH]n31)CC[NH+](Cc1ccc(F)cc1)C2 ZINC000100493036 569762295 /nfs/dbraw/zinc/76/22/95/569762295.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccc(F)cc5)C4)[nH]n31)CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000100493036 569762297 /nfs/dbraw/zinc/76/22/97/569762297.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccc(F)cc5)C4)[nH]n31)CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000100493036 569762299 /nfs/dbraw/zinc/76/22/99/569762299.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP C[NH+](C)CCCNc1nc(NCc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329012103 570181508 /nfs/dbraw/zinc/18/15/08/570181508.db2.gz MJKISTNEJZRGJH-UHFFFAOYSA-N 2 2 479.934 4.515 40 0 JJABLP COc1ccc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)cc1OCCn1cc[nH+]c1 ZINC000257298688 570138137 /nfs/dbraw/zinc/13/81/37/570138137.db2.gz RMWZRIMDYXJXAU-UHFFFAOYSA-N 2 2 479.621 4.648 40 0 JJABLP C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329018756 570181927 /nfs/dbraw/zinc/18/19/27/570181927.db2.gz NSASXFCCCIFYPG-UHFFFAOYSA-N 2 2 494.359 4.876 40 0 JJABLP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000005733285 554493173 /nfs/dbraw/zinc/49/31/73/554493173.db2.gz NCALAYAMQHIWMN-YQOVMPOYSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000005733285 554493176 /nfs/dbraw/zinc/49/31/76/554493176.db2.gz NCALAYAMQHIWMN-YQOVMPOYSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000023471943 556073968 /nfs/dbraw/zinc/07/39/68/556073968.db2.gz HVJVWVCPHNGLSV-AWEZNQCLSA-N 2 2 461.817 4.685 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccccc5F)C4)[nH]n31)CC[NH+](Cc1ccccc1F)C2 ZINC000100493045 569762216 /nfs/dbraw/zinc/76/22/16/569762216.db2.gz XXVKMQPQNAZQFD-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[N@H+](Cc5ccccc5F)C4)[nH]n31)CC[NH+](Cc1ccccc1F)C2 ZINC000100493045 569762217 /nfs/dbraw/zinc/76/22/17/569762217.db2.gz XXVKMQPQNAZQFD-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccccc5F)C4)[nH]n31)CC[N@@H+](Cc1ccccc1F)C2 ZINC000100493045 569762218 /nfs/dbraw/zinc/76/22/18/569762218.db2.gz XXVKMQPQNAZQFD-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccccc5F)C4)[nH]n31)CC[N@H+](Cc1ccccc1F)C2 ZINC000100493045 569762219 /nfs/dbraw/zinc/76/22/19/569762219.db2.gz XXVKMQPQNAZQFD-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)Nc3cccc(F)c3C)CC2)cc2ccccc21 ZINC000257225579 570115664 /nfs/dbraw/zinc/11/56/64/570115664.db2.gz FGVPYHHIMHFDEN-UHFFFAOYSA-N 2 2 450.558 4.559 40 0 JJABLP COC1(COc2cccc(Cl)c2)CC[NH+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000257204614 570109289 /nfs/dbraw/zinc/10/92/89/570109289.db2.gz AVNFGWOTBRMBKB-UHFFFAOYSA-N 2 2 455.986 4.676 40 0 JJABLP CC[NH+](CC)CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccc(F)cc1 ZINC000257227832 570116475 /nfs/dbraw/zinc/11/64/75/570116475.db2.gz FRDDEIVTMURHEE-ASUDMDKOSA-N 2 2 451.630 4.811 40 0 JJABLP CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1 ZINC000257236263 570119012 /nfs/dbraw/zinc/11/90/12/570119012.db2.gz HBJQLGFIUMEFFO-MHZLTWQESA-N 2 2 467.585 4.941 40 0 JJABLP CO[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1 ZINC000257236263 570119013 /nfs/dbraw/zinc/11/90/13/570119013.db2.gz HBJQLGFIUMEFFO-MHZLTWQESA-N 2 2 467.585 4.941 40 0 JJABLP C[NH+](C)CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 ZINC000257279095 570132457 /nfs/dbraw/zinc/13/24/57/570132457.db2.gz OEZYGEQJKDFIJV-RAKSCHNQSA-N 2 2 454.058 4.587 40 0 JJABLP O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]CCCn2cc[nH+]c2)N1Cc1ccc(F)cc1 ZINC000257318868 570144085 /nfs/dbraw/zinc/14/40/85/570144085.db2.gz VPSJESVVJHXRKB-ASUDMDKOSA-N 2 2 460.597 4.756 40 0 JJABLP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022074032 555870638 /nfs/dbraw/zinc/87/06/38/555870638.db2.gz LMXLCMIUWJWYGJ-UHFFFAOYSA-N 2 2 483.834 4.502 40 0 JJABLP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000252257168 560040767 /nfs/dbraw/zinc/04/07/67/560040767.db2.gz NCALAYAMQHIWMN-PWAGRJGVSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccc(F)cc5)C4)[nH]n31)CC[NH+](Cc1ccc(F)cc1)C2 ZINC000100493037 569762204 /nfs/dbraw/zinc/76/22/04/569762204.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[N@H+](Cc5ccc(F)cc5)C4)[nH]n31)CC[NH+](Cc1ccc(F)cc1)C2 ZINC000100493037 569762205 /nfs/dbraw/zinc/76/22/05/569762205.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccc(F)cc5)C4)[nH]n31)CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000100493037 569762206 /nfs/dbraw/zinc/76/22/06/569762206.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccc(F)cc5)C4)[nH]n31)CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000100493037 569762207 /nfs/dbraw/zinc/76/22/07/569762207.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 2 2 489.570 4.651 40 0 JJABLP Cc1ccccc1C[NH+]1CCc2nc3cc([C@H]4CCC[N@@H+](Cc5ccccc5C)C4)[nH]n3c(=O)c2C1 ZINC000100493048 569762247 /nfs/dbraw/zinc/76/22/47/569762247.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 2 2 481.644 4.990 40 0 JJABLP Cc1ccccc1C[NH+]1CCc2nc3cc([C@H]4CCC[N@H+](Cc5ccccc5C)C4)[nH]n3c(=O)c2C1 ZINC000100493048 569762248 /nfs/dbraw/zinc/76/22/48/569762248.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 2 2 481.644 4.990 40 0 JJABLP Cc1ccccc1C[NH+]1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](Cc2ccccc2C)CC4)C1 ZINC000100493048 569762249 /nfs/dbraw/zinc/76/22/49/569762249.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 2 2 481.644 4.990 40 0 JJABLP Cc1ccccc1C[NH+]1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](Cc2ccccc2C)CC4)C1 ZINC000100493048 569762250 /nfs/dbraw/zinc/76/22/50/569762250.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 2 2 481.644 4.990 40 0 JJABLP CCc1[nH]c(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)[nH+]1 ZINC000257320484 570144647 /nfs/dbraw/zinc/14/46/47/570144647.db2.gz VXAFIBMLDOFCRO-UHFFFAOYSA-N 2 2 474.649 4.990 40 0 JJABLP O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]CC[NH+]2CCCCC2)N1Cc1ccc(F)cc1 ZINC000257334206 570148882 /nfs/dbraw/zinc/14/88/82/570148882.db2.gz YFAKEALGVVOVET-LEZVCQOQSA-N 2 2 463.641 4.955 40 0 JJABLP C[NH+](C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328973627 570180189 /nfs/dbraw/zinc/18/01/89/570180189.db2.gz FBLYDJXCQFZIEZ-UHFFFAOYSA-N 2 2 483.897 4.786 40 0 JJABLP C[NH+](C)CCCNc1nc(NCc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328989111 570180826 /nfs/dbraw/zinc/18/08/26/570180826.db2.gz IIXMFNLXIIWINS-UHFFFAOYSA-N 2 2 479.934 4.515 40 0 JJABLP CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)cc1 ZINC000329007224 570181335 /nfs/dbraw/zinc/18/13/35/570181335.db2.gz LJFZVNYPZTWPIP-UHFFFAOYSA-N 2 2 475.515 5.548 40 0 JJABLP O=C(C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000225584789 570007689 /nfs/dbraw/zinc/00/76/89/570007689.db2.gz LMWGKNLOKPXIFJ-QPJJXVBHSA-N 2 2 456.005 4.549 40 0 JJABLP COc1cc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1cc[nH+]c1 ZINC000257233883 570118175 /nfs/dbraw/zinc/11/81/75/570118175.db2.gz GREGNQUWRGHDQR-UHFFFAOYSA-N 2 2 479.621 4.648 40 0 JJABLP C[NH+](C)CCCNc1nc(NCc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329000690 570181048 /nfs/dbraw/zinc/18/10/48/570181048.db2.gz KBNZHOFIDSZUMK-UHFFFAOYSA-N 2 2 479.934 4.515 40 0 JJABLP Cc1cc(C)cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000329031360 570182363 /nfs/dbraw/zinc/18/23/63/570182363.db2.gz QIXCANIZCYLKRI-UHFFFAOYSA-N 2 2 459.516 4.610 40 0 JJABLP O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408574059 570205348 /nfs/dbraw/zinc/20/53/48/570205348.db2.gz HXUBFZAZLMPRCZ-RMKNXTFCSA-N 2 2 451.614 4.716 40 0 JJABLP O=C(c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408574059 570205349 /nfs/dbraw/zinc/20/53/49/570205349.db2.gz HXUBFZAZLMPRCZ-RMKNXTFCSA-N 2 2 451.614 4.716 40 0 JJABLP CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1 ZINC000257236262 570118983 /nfs/dbraw/zinc/11/89/83/570118983.db2.gz HBJQLGFIUMEFFO-HHHXNRCGSA-N 2 2 467.585 4.941 40 0 JJABLP CO[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1 ZINC000257236262 570118984 /nfs/dbraw/zinc/11/89/84/570118984.db2.gz HBJQLGFIUMEFFO-HHHXNRCGSA-N 2 2 467.585 4.941 40 0 JJABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)n1 ZINC000257247218 570122379 /nfs/dbraw/zinc/12/23/79/570122379.db2.gz IYAGCWNFTAUYGG-RUZDIDTESA-N 2 2 473.621 4.672 40 0 JJABLP CSc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000329032801 570182457 /nfs/dbraw/zinc/18/24/57/570182457.db2.gz QPYSSVILTHGXIK-UHFFFAOYSA-N 2 2 477.556 4.715 40 0 JJABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074060 555870655 /nfs/dbraw/zinc/87/06/55/555870655.db2.gz SASKBIODMVQGFH-UHFFFAOYSA-N 2 2 497.861 4.892 40 0 JJABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)n1 ZINC000257247219 570122278 /nfs/dbraw/zinc/12/22/78/570122278.db2.gz IYAGCWNFTAUYGG-VWLOTQADSA-N 2 2 473.621 4.672 40 0 JJABLP COc1ccc(C[NH+]2CCC(COc3cccc(Cl)c3)(OC)CC2)cc1OCCn1cc[nH+]c1 ZINC000257328174 570146877 /nfs/dbraw/zinc/14/68/77/570146877.db2.gz XEMCURBJMQGNJS-UHFFFAOYSA-N 2 2 486.012 4.684 40 0 JJABLP C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328974883 570180075 /nfs/dbraw/zinc/18/00/75/570180075.db2.gz FHILBOXUIRIASV-UHFFFAOYSA-N 2 2 465.907 4.647 40 0 JJABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022074094 555870990 /nfs/dbraw/zinc/87/09/90/555870990.db2.gz FHGUGPONSOJXAB-UHFFFAOYSA-N 2 2 453.410 4.783 40 0 JJABLP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000252257169 560040741 /nfs/dbraw/zinc/04/07/41/560040741.db2.gz NCALAYAMQHIWMN-VWQFJMCTSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000023471941 556073993 /nfs/dbraw/zinc/07/39/93/556073993.db2.gz HVJVWVCPHNGLSV-CQSZACIVSA-N 2 2 461.817 4.685 40 0 JJABLP CC/C(=C(/CC)c1ccc(OCC[NH+]2CCOCC2)cc1)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000017003841 556199403 /nfs/dbraw/zinc/19/94/03/556199403.db2.gz FISYQNMQPQGEIF-QVIHXGFCSA-N 2 2 494.676 4.839 40 0 JJABLP CC/C(=C(\CC)c1ccc(OCC[NH+]2CCOCC2)cc1)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000031938078 556411711 /nfs/dbraw/zinc/41/17/11/556411711.db2.gz FISYQNMQPQGEIF-FLWNBWAVSA-N 2 2 494.676 4.839 40 0 JJABLP CCc1[nH+]ccn1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[NH2+][C@@H]3Cc2ccccc2)cn1 ZINC000257344485 570151635 /nfs/dbraw/zinc/15/16/35/570151635.db2.gz ZXLXYEFMCGMAHW-YPJMQKPISA-N 2 2 469.633 4.576 40 0 JJABLP CC[NH+](CC)CCCNC(=S)N1CCC(n2c(C)[nH+]c3cc(C(F)(F)F)ccc32)CC1 ZINC000012640265 195069901 /nfs/dbraw/zinc/06/99/01/195069901.db2.gz VMRIAFRTXYMFTP-UHFFFAOYSA-N 2 2 455.594 4.607 40 0 JJABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCc1ccccc1Cl ZINC000022074096 555871048 /nfs/dbraw/zinc/87/10/48/555871048.db2.gz SVQDCWSTXZPACL-UHFFFAOYSA-N 2 2 453.410 4.783 40 0 JJABLP Cc1ccccc1C[NH+]1CCc2nc3cc([C@@H]4CCC[N@@H+](Cc5ccccc5C)C4)[nH]n3c(=O)c2C1 ZINC000100493047 569762226 /nfs/dbraw/zinc/76/22/26/569762226.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 2 2 481.644 4.990 40 0 JJABLP Cc1ccccc1C[NH+]1CCc2nc3cc([C@@H]4CCC[N@H+](Cc5ccccc5C)C4)[nH]n3c(=O)c2C1 ZINC000100493047 569762227 /nfs/dbraw/zinc/76/22/27/569762227.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 2 2 481.644 4.990 40 0 JJABLP Cc1ccccc1C[NH+]1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](Cc2ccccc2C)CC4)C1 ZINC000100493047 569762228 /nfs/dbraw/zinc/76/22/28/569762228.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 2 2 481.644 4.990 40 0 JJABLP Cc1ccccc1C[NH+]1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](Cc2ccccc2C)CC4)C1 ZINC000100493047 569762229 /nfs/dbraw/zinc/76/22/29/569762229.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 2 2 481.644 4.990 40 0 JJABLP Cc1cc(N2CCOCC2)[nH+]c2ccc(Cc3ccc4[nH+]c(N5CCOCC5)cc(C)c4c3)cc12 ZINC000001592018 194128723 /nfs/dbraw/zinc/12/87/23/194128723.db2.gz SVIZVCWUPRZEPR-UHFFFAOYSA-N 2 2 468.601 4.664 40 0 in-vitro JJABLP COc1cc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1cc[nH+]c1 ZINC000257268456 570129135 /nfs/dbraw/zinc/12/91/35/570129135.db2.gz MLSVAQLSNUDDLN-MUUNZHRXSA-N 2 2 497.611 4.950 40 0 JJABLP COc1cc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1cc[nH+]c1 ZINC000257268457 570129147 /nfs/dbraw/zinc/12/91/47/570129147.db2.gz MLSVAQLSNUDDLN-NDEPHWFRSA-N 2 2 497.611 4.950 40 0 JJABLP Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)cc1Cl ZINC000328962920 570179556 /nfs/dbraw/zinc/17/95/56/570179556.db2.gz BKQAKLOCSJCQIA-UHFFFAOYSA-N 2 2 479.934 4.955 40 0 JJABLP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000000898759 553833346 /nfs/dbraw/zinc/83/33/46/553833346.db2.gz NCALAYAMQHIWMN-WSCWJOSJSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000000898759 553833349 /nfs/dbraw/zinc/83/33/49/553833349.db2.gz NCALAYAMQHIWMN-WSCWJOSJSA-N 2 2 464.606 4.799 40 0 biogenic,in-vitro JJABLP Cc1[nH+]ccn1Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000038858068 569808984 /nfs/dbraw/zinc/80/89/84/569808984.db2.gz FYUHZCWSLNHGNL-UHFFFAOYSA-N 2 2 450.586 4.787 40 0 JJABLP C[N@@H+]1C[C@]2(CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC12CC[NH+](C)CC2 ZINC000118918773 569863471 /nfs/dbraw/zinc/86/34/71/569863471.db2.gz YMCDKPBEFRXSQH-AIFRIFMOSA-N 2 2 470.698 4.815 40 0 JJABLP C[N@H+]1C[C@]2(CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC12CC[NH+](C)CC2 ZINC000118918773 569863472 /nfs/dbraw/zinc/86/34/72/569863472.db2.gz YMCDKPBEFRXSQH-AIFRIFMOSA-N 2 2 470.698 4.815 40 0 JJABLP COc1cc(C[NH+]2CCC(COc3cccc(Cl)c3)(OC)CC2)ccc1OCCn1cc[nH+]c1 ZINC000257268654 570129168 /nfs/dbraw/zinc/12/91/68/570129168.db2.gz MMPDCJHYBGATMD-UHFFFAOYSA-N 2 2 486.012 4.684 40 0 JJABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)Nc3cc(C)ccc3F)CC2)cc2ccccc21 ZINC000257337382 570149733 /nfs/dbraw/zinc/14/97/33/570149733.db2.gz YSOQGSWFWOHZBN-UHFFFAOYSA-N 2 2 450.558 4.559 40 0 JJABLP CCCc1ccc(OCc2ccccc2)c(C[N@@H+]2CC[C@H](O)[C@@H]([NH+](C)C3CCOCC3)CC2)c1 ZINC000257254660 570124687 /nfs/dbraw/zinc/12/46/87/570124687.db2.gz KEDNBHYHMQWMQU-NSOVKSMOSA-N 2 2 466.666 4.654 40 0 JJABLP CCCc1ccc(OCc2ccccc2)c(C[N@H+]2CC[C@H](O)[C@@H]([NH+](C)C3CCOCC3)CC2)c1 ZINC000257254660 570124688 /nfs/dbraw/zinc/12/46/88/570124688.db2.gz KEDNBHYHMQWMQU-NSOVKSMOSA-N 2 2 466.666 4.654 40 0 JJABLP CCCc1ccc(OCc2ccccc2)c(C[NH+]2CC[C@H](O)[C@@H]([N@H+](C)C3CCOCC3)CC2)c1 ZINC000257254660 570124689 /nfs/dbraw/zinc/12/46/89/570124689.db2.gz KEDNBHYHMQWMQU-NSOVKSMOSA-N 2 2 466.666 4.654 40 0 JJABLP CCCc1ccc(OCc2ccccc2)c(C[NH+]2CC[C@H](O)[C@@H]([N@@H+](C)C3CCOCC3)CC2)c1 ZINC000257254660 570124690 /nfs/dbraw/zinc/12/46/90/570124690.db2.gz KEDNBHYHMQWMQU-NSOVKSMOSA-N 2 2 466.666 4.654 40 0 JJABLP C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328998571 570181084 /nfs/dbraw/zinc/18/10/84/570181084.db2.gz JSZFWTIRZPXMLH-UHFFFAOYSA-N 2 2 494.359 4.876 40 0 JJABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cc3ccccc3o2)C1 ZINC000020503637 527449698 /nfs/dbraw/zinc/44/96/98/527449698.db2.gz ULVXLZRKUGACBZ-WIOPSUGQSA-N 2 2 495.623 4.713 40 0 biogenic,in-vitro JJABLP O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccccc5F)C4)[nH]n31)CC[NH+](Cc1ccccc1F)C2 ZINC000100493042 569762190 /nfs/dbraw/zinc/76/21/90/569762190.db2.gz XXVKMQPQNAZQFD-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@@H]4CCC[N@H+](Cc5ccccc5F)C4)[nH]n31)CC[NH+](Cc1ccccc1F)C2 ZINC000100493042 569762191 /nfs/dbraw/zinc/76/21/91/569762191.db2.gz XXVKMQPQNAZQFD-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccccc5F)C4)[nH]n31)CC[N@@H+](Cc1ccccc1F)C2 ZINC000100493042 569762192 /nfs/dbraw/zinc/76/21/92/569762192.db2.gz XXVKMQPQNAZQFD-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccccc5F)C4)[nH]n31)CC[N@H+](Cc1ccccc1F)C2 ZINC000100493042 569762193 /nfs/dbraw/zinc/76/21/93/569762193.db2.gz XXVKMQPQNAZQFD-OAQYLSRUSA-N 2 2 489.570 4.651 40 0 JJABLP Cc1[nH+]c2c(n1CC1CC1)CN(C(=O)NC1CCCC1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306134076 570178356 /nfs/dbraw/zinc/17/83/56/570178356.db2.gz NDAXMAYZAABYEM-UHFFFAOYSA-N 2 2 461.654 4.603 40 0 JJABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000022074052 555870579 /nfs/dbraw/zinc/87/05/79/555870579.db2.gz AEXXOBXDYGRDDD-UHFFFAOYSA-N 2 2 453.410 4.783 40 0 JJABLP