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)(C)OC(=O)N1[C@@H](c2ccc(F)cc2)C[C@]2(C)[C@H]1CCC[C@H]([NH2+]Cc1cccc(OCC[NH+]3CCCCC3)c1)[C@H]2O ZINC000585271408 1071024441 /nfs/dbraw/zinc/02/44/41/1071024441.db2.gz FPGIBOMPFDWNTL-VXAGWYNOSA-N 2 0 595.800 6.450 40 0 KKABRP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)CC1 ZINC000585280462 1071036557 /nfs/dbraw/zinc/03/65/57/1071036557.db2.gz NYFQHSLGPXDKTM-MHZLTWQESA-N 2 0 507.502 5.654 40 0 KKABRP Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3cccc(OCCC[NH+]4CCCCC4)c3)C2)cc(C)c1Cl ZINC000585280483 1071035790 /nfs/dbraw/zinc/03/57/90/1071035790.db2.gz OGLJDFGWCLAOMJ-LJAQVGFWSA-N 2 0 501.111 5.618 40 0 KKABRP CCCc1nc2sc(C)c(C)c2c(NC2CC[NH+](Cc3cccc(OCCN4CCOCC4)c3)CC2)n1 ZINC000585294777 1071043338 /nfs/dbraw/zinc/04/33/38/1071043338.db2.gz KDRUBDPOPKDAKU-UHFFFAOYSA-N 2 0 523.747 5.048 40 0 KKABRP COc1ccc2cc[n+](C)c(Cc3ccc(Oc4ccc(Cc5c6cc(OC)ccc6cc[n+]5C)cc4)cc3)c2c1 ZINC000001724898 551690613 /nfs/dbraw/zinc/69/06/13/551690613.db2.gz ZQSSQPXDVZYKHO-UHFFFAOYSA-N 2 0 542.679 6.633 40 0 KKABRP CC[NH+](CC)CCNc1nc2nc(-c3ccccc3)c(-c3ccccc3)nc2c(NCC[NH+](CC)CC)n1 ZINC000004430162 552461041 /nfs/dbraw/zinc/46/10/41/552461041.db2.gz IILKDEQTPACXCF-UHFFFAOYSA-N 2 0 512.706 5.261 40 0 KKABRP CC/C(=C(\CC)c1ccc(OCCC[N@@H+]2CCCC[C@@H]2C)cc1)c1ccc(OCCC[NH+]2CCCC[C@@H]2C)cc1 ZINC000004775307 552481415 /nfs/dbraw/zinc/48/14/15/552481415.db2.gz SLGWRSBFFOTZCG-SBUUONSRSA-N 2 0 546.840 8.704 40 0 KKABRP C[NH+]1CCC(CNC(=O)CCCCCCCCC(=O)NCC2(c3ccccc3)CC[NH+](C)CC2)(c2ccccc2)CC1 ZINC000004900531 552489305 /nfs/dbraw/zinc/48/93/05/552489305.db2.gz DMPYTENYPFANFS-UHFFFAOYSA-N 2 0 574.854 5.667 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@H]4C2)CC[NH+]1C ZINC000085977430 553692570 /nfs/dbraw/zinc/69/25/70/553692570.db2.gz HKAAPKXOAPZXLY-XZWHSSHBSA-N 2 0 652.788 7.171 40 0 biogenic,in-vitro KKABRP COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)C[N@H+](C)C4 ZINC000057678766 554364186 /nfs/dbraw/zinc/36/41/86/554364186.db2.gz ZJMYHEVTMWXXMA-IRPSRAIASA-N 2 0 608.735 6.859 40 0 in-vitro KKABRP Oc1cccc2ccc(C[NH+]3CCSCCOCCSCC[N@@H+](Cc4ccc5cccc(O)c5n4)CCSCC3)nc12 ZINC000100521777 554409574 /nfs/dbraw/zinc/40/95/74/554409574.db2.gz XLLLQUMDYKOPGG-UHFFFAOYSA-N 2 0 624.898 5.728 40 0 KKABRP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@H]5c6cc(OC)c(OC)cc6CC[N@H+]5C)ccc(OC)c4OC)cc1C[C@@H]3N(C)CC2 ZINC000004098093 565087123 /nfs/dbraw/zinc/08/71/23/565087123.db2.gz IBHSRCBKJMEBQB-VMPREFPWSA-N 2 0 682.814 6.760 40 0 biogenic,in-vitro KKABRP COc1ccccc1C[NH2+]CCCCCC[NH2+]Cc1cccc(C[NH2+]CCCCCC[NH2+]Cc2ccccc2OC)c1 ZINC000108424202 571423668 /nfs/dbraw/zinc/42/36/68/571423668.db2.gz PZOFGIFQCFEDRJ-UHFFFAOYSA-N 4 0 574.854 6.583 40 0 KKABRP CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[NH+]3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608777 572130162 /nfs/dbraw/zinc/13/01/62/572130162.db2.gz UIIJJOSJTPGHMR-WEOGRHNKSA-N 2 0 736.954 5.549 40 0 KKABRP CC1CC[NH+](Cc2ccc(C(=O)N3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(F)cc3F)C[N@@H+]4Cc3ccccc3)o2)CC1 ZINC000257277839 572313641 /nfs/dbraw/zinc/31/36/41/572313641.db2.gz NZSKSBSXJIUSDJ-MUPNOLHXSA-N 2 0 533.663 5.920 40 0 KKABRP CC(C)(C)[PH+]1Cc2ccc3ccccc3c2-c2c3ccccc3ccc2[C@@H]1[C@@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc32)C[P@H+]1C(C)(C)C ZINC000200754298 1069723995 /nfs/dbraw/zinc/72/39/95/1069723995.db2.gz YXMFQIWDFKIXGQ-KGXOZHEFSA-N 2 0 734.904 16.004 40 0 KKABRP COc1cc(C[NH2+][C@H]2CCC[C@H]3N(C(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4)C[C@@]3(C)[C@@H]2O)ccc1OCCC[NH+](C)C ZINC000585274279 1071031110 /nfs/dbraw/zinc/03/11/10/1071031110.db2.gz UWUIVOGYXKKTFX-LHEQKTAYSA-N 2 0 599.788 5.925 40 0 KKABRP COc1cc2c(c(-c3c(O)c(OC)cc4c3[C@H](Cc3ccccc3)[NH+](C)CC4)c1O)[C@@H](Cc1ccccc1)[N@H+](C)CC2 ZINC000004273404 552455700 /nfs/dbraw/zinc/45/57/00/552455700.db2.gz XLVUUDGJEWCYEC-HNRBIFIRSA-N 2 0 564.726 6.325 40 0 KKABRP Cc1cc(NCCCCCCCCNc2cc(C)[nH+]c3cc(N(C)C)ccc23)c2ccc(N(C)C)cc2[nH+]1 ZINC000005390317 552500555 /nfs/dbraw/zinc/50/05/55/552500555.db2.gz IRCZAKCZHXNLMF-UHFFFAOYSA-N 2 0 512.746 7.396 40 0 KKABRP CCCC[NH+](CCCC)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCC[NH+](CCCC)CCCC)cc3c2c1 ZINC000005492648 552503300 /nfs/dbraw/zinc/50/33/00/552503300.db2.gz BHFRIPJBTQLQIO-UHFFFAOYSA-N 2 0 594.837 8.484 40 0 KKABRP c1ccc(CC[N@@H+]2[C@@H](c3ccccc3)C[C@H]([NH2+]Cc3ccccc3)[C@H](c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000009347632 553244365 /nfs/dbraw/zinc/24/43/65/553244365.db2.gz MTFXVXUBNOYWNP-NAQJMGRXSA-N 2 0 522.736 8.360 40 0 KKABRP O[C@H](c1ccc(F)cc1)[C@@H](CC[C@@H](C[NH+]1CCCCCC1)[C@H](O)c1ccc(F)cc1)C[NH+]1CCCCCC1 ZINC000009358238 553247475 /nfs/dbraw/zinc/24/74/75/553247475.db2.gz FKKFGAMQKPHSGF-DSOCELCXSA-N 2 0 528.728 6.496 40 0 KKABRP C[NH+](C)C[C@@H](c1ccc(O)c(Cc2cc([C@H](C[NH+](C)C)C3(O)CCCCC3)ccc2O)c1)C1(O)CCCCC1 ZINC000077287272 553659143 /nfs/dbraw/zinc/65/91/43/553659143.db2.gz FBAYPDCBRZOERJ-VMPREFPWSA-N 2 0 538.773 5.369 40 0 in-vitro KKABRP COc1cc2c(cc1O)CC[N@H+](C)[C@@H]2Cc1ccc(Oc2cc(C[C@@H]3c4cc(OC)c(OC)cc4CC[NH+]3C)ccc2O)cc1 ZINC000085492216 553682542 /nfs/dbraw/zinc/68/25/42/553682542.db2.gz APIHNXDZCYDPTF-FIRIVFDPSA-N 2 0 610.751 6.459 40 0 biogenic,in-vitro KKABRP CC(C)(C)[NH2+]C[C@H](CN(C[C@@H](C[NH2+]C(C)(C)C)C(=O)c1ccccc1)C(C)(C)C)C(=O)c1ccccc1 ZINC000031719438 553861790 /nfs/dbraw/zinc/86/17/90/553861790.db2.gz LJIHCUQZMLUSNQ-KAYWLYCHSA-N 2 0 507.763 5.861 40 0 KKABRP CC(C)(c1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1)c1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238860 554259496 /nfs/dbraw/zinc/25/94/96/554259496.db2.gz IHEJUTWKUITHCU-MEKGRNQZSA-N 2 0 554.731 5.072 40 0 KKABRP Cc1c2[nH]c(c1C)[C@H]1CCC[C@H](C1)C1=[NH+]/C(=C\c3[nH]c(c(C)c3C)[C@H]3CCC[C@@H](C3)C3=[NH+]/C(=C\2)C(C)=C3C)C(C)=C1C ZINC000100661014 554438448 /nfs/dbraw/zinc/43/84/48/554438448.db2.gz JUZXKQVXKIHAQB-GIHRZYIISA-N 2 0 560.830 10.102 40 0 KKABRP C[n+]1ccc(Nc2ccc(NC(=O)/C=C\c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1 ZINC000104108234 571374005 /nfs/dbraw/zinc/37/40/05/571374005.db2.gz BYMAGSVFNDZHAL-BNCCVWRVSA-P 2 0 556.670 5.727 40 0 KKABRP CC(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000118912865 571443478 /nfs/dbraw/zinc/44/34/78/571443478.db2.gz CSXHRHGXNQSNQW-ZZZJANDJSA-N 2 0 542.805 5.821 40 0 KKABRP CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608775 572130236 /nfs/dbraw/zinc/13/02/36/572130236.db2.gz UIIJJOSJTPGHMR-NWLWASHKSA-N 2 0 736.954 5.549 40 0 KKABRP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[N@H+](C[C@@]34C[C@@H]3C=CCCCC[NH+]3[C@H]41)CCCCC=CCC2 ZINC000253664528 572301885 /nfs/dbraw/zinc/30/18/85/572301885.db2.gz FUCSLKWLLSEMDQ-WVKCEPFPSA-N 2 0 548.775 6.856 40 0 in-vitro KKABRP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CCCC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1ccccc1Cl ZINC000257229876 572309193 /nfs/dbraw/zinc/30/91/93/572309193.db2.gz FZVMQGDTCGSIFI-JFHPUIQFSA-N 2 0 502.102 6.328 40 0 KKABRP COCC[N@@H+](Cc1ccc(OCC[NH+]2CCC(C)CC2)c(OC)c1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000585271240 1071026125 /nfs/dbraw/zinc/02/61/25/1071026125.db2.gz DPHWDQLTXVJTRI-NDEPHWFRSA-N 2 0 559.751 5.423 40 0 KKABRP Cc1cc(OCC2(O)CC[NH+](Cc3ccc(OCC[NH+](C(C)C)C(C)C)cc3)CC2)cc(C)c1Cl ZINC000585272766 1071026990 /nfs/dbraw/zinc/02/69/90/1071026990.db2.gz ONBOJMRYROCYPH-UHFFFAOYSA-N 2 0 503.127 5.860 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC001560410137 1073196145 /nfs/dbraw/zinc/19/61/45/1073196145.db2.gz YWNHSANGPSQEBM-PMERELPUSA-N 2 0 621.754 7.001 40 0 KKABRP COc1ccc(Cc2c3ccccc3cc[n+]2C)cc1Oc1ccc(Cc2c3ccccc3cc[n+]2C)cc1 ZINC000001766808 551695194 /nfs/dbraw/zinc/69/51/94/551695194.db2.gz JNGZONZKHKNWOK-UHFFFAOYSA-N 2 0 512.653 6.625 40 0 KKABRP CCCCC(CCCC)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001871230 551719723 /nfs/dbraw/zinc/71/97/23/551719723.db2.gz KHAGHOKAQXUNKL-UHFFFAOYSA-N 2 0 526.685 6.508 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)ccc3O)cc1)[NH+](C)CC2 ZINC000004098077 552436415 /nfs/dbraw/zinc/43/64/15/552436415.db2.gz AQASRZOCERRGBL-ROJLCIKYSA-N 2 0 624.778 6.762 40 0 biogenic,in-vitro KKABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCCC(C)(C)CCOC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004539163 552464572 /nfs/dbraw/zinc/46/45/72/552464572.db2.gz NKZJJGYLECJART-UHFFFAOYSA-N 2 0 656.821 6.287 40 0 KKABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCCCCOC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004537658 552464604 /nfs/dbraw/zinc/46/46/04/552464604.db2.gz IUQGVYCHUGEZFL-UHFFFAOYSA-N 2 0 614.740 5.261 40 0 KKABRP CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2cc([C@@H](O)C[NH+](CCCC)CCCC)c3ccccc3n2)nc2ccccc21 ZINC000005105965 552494004 /nfs/dbraw/zinc/49/40/04/552494004.db2.gz GENGUSYDIFTRFT-UWXQCODUSA-N 2 0 598.876 8.321 40 0 KKABRP CN(c1ncc(Cc2cnc(N(C)C3CC[NH+](Cc4ccccc4)CC3)nc2)cn1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000005495890 552503662 /nfs/dbraw/zinc/50/36/62/552503662.db2.gz PQGBSUMSPYTOOR-UHFFFAOYSA-N 2 0 576.793 5.059 40 0 KKABRP CCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OCC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000006600746 552602692 /nfs/dbraw/zinc/60/26/92/552602692.db2.gz DQUJVOSKKBDQNJ-WMPKNSHKSA-N 2 0 524.746 6.338 40 0 KKABRP O[C@@H](c1ccc(F)cc1)[C@@H](CC[C@@H](C[NH+]1CCCCCC1)[C@H](O)c1ccc(F)cc1)C[NH+]1CCCCCC1 ZINC000009358235 553247485 /nfs/dbraw/zinc/24/74/85/553247485.db2.gz FKKFGAMQKPHSGF-IQXRZRKZSA-N 2 0 528.728 6.496 40 0 KKABRP C[C@@H]([NH3+])COC(=O)[C@H](CCCC[NH3+])NC(=O)Cc1c2ccc3ccccc3c2[nH]c1-c1ccc2ccccc2c1 ZINC000014952344 561746369 /nfs/dbraw/zinc/74/63/69/561746369.db2.gz NFVRGDRCCNEGBS-PBBNMVCDSA-N 2 0 536.676 5.188 40 0 KKABRP COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[NH+](C)CC2)C[N@H+](C)C4 ZINC000057678769 554364384 /nfs/dbraw/zinc/36/43/84/554364384.db2.gz ZJMYHEVTMWXXMA-VAVYLYDRSA-N 2 0 608.735 6.859 40 0 in-vitro KKABRP COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CC[NH+]5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC000100822590 554481164 /nfs/dbraw/zinc/48/11/64/554481164.db2.gz AJPXZTKPPINUKN-JSOSNVBQSA-N 2 0 610.751 6.459 40 0 endogenous,in-man KKABRP Fc1ccc([C@H]2CC[NH2+]C[C@@H]2COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[NH2+]CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)cc1 ZINC000067665280 554533545 /nfs/dbraw/zinc/53/35/45/554533545.db2.gz VKTXNNYQYBNOJB-BSVLZEFKSA-N 2 0 670.753 6.557 40 0 in-vitro KKABRP COc1ccc(C[NH2+][C@H](CCCCC[C@@H](CCC(C)C)[NH2+]Cc2ccc(OC)c(OC)c2)CCC(C)C)cc1OC ZINC000104339359 571379368 /nfs/dbraw/zinc/37/93/68/571379368.db2.gz LZFMFBBRHDKWFI-QRRGNZNSSA-N 2 0 570.859 8.161 40 0 KKABRP O=C(NCCCCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000150383758 571467932 /nfs/dbraw/zinc/46/79/32/571467932.db2.gz SPSOCLPFIAKUPZ-UHFFFAOYSA-N 2 0 672.918 6.780 40 0 KKABRP COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000257390565 572322413 /nfs/dbraw/zinc/32/24/13/572322413.db2.gz BURJAQFYNVMZDV-CONSDPRKSA-N 2 0 610.751 6.459 40 0 KKABRP COc1cc(C[N@H+](CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272332 1071029417 /nfs/dbraw/zinc/02/94/17/1071029417.db2.gz KHBWWXGBQSBHBU-HHHXNRCGSA-N 2 0 577.791 5.264 40 0 KKABRP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2cccc(OCCC[NH+]3CCCCC3)c2)CC1 ZINC000585279520 1071038376 /nfs/dbraw/zinc/03/83/76/1071038376.db2.gz CZFHGKFKOONZLD-NDEPHWFRSA-N 2 0 521.529 6.044 40 0 KKABRP COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1Oc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1 ZINC000004098232 552436400 /nfs/dbraw/zinc/43/64/00/552436400.db2.gz IWKHGZDMTOKGQP-UHFFFAOYSA-N 2 0 632.757 6.659 40 0 biogenic,in-vitro KKABRP S=C(NC[NH+](C1CCCCC1)C1CCCCC1)C(=S)NC[NH+](C1CCCCC1)C1CCCCC1 ZINC000004706113 552472260 /nfs/dbraw/zinc/47/22/60/552472260.db2.gz XMCHMIHDRDZLLZ-UHFFFAOYSA-N 2 0 506.870 6.670 40 0 KKABRP CC(C)(C)[NH2+]C[C@H](CN(C[C@H](C[NH2+]C(C)(C)C)C(=O)c1ccccc1)C(C)(C)C)C(=O)c1ccccc1 ZINC000016973529 553585761 /nfs/dbraw/zinc/58/57/61/553585761.db2.gz LJIHCUQZMLUSNQ-MKPDMIMOSA-N 2 0 507.763 5.861 40 0 KKABRP C[NH+]1C[C@H](c2ccccc2)C(=O)[C@](c2ccccc2)(C2(O)[C@H](c3ccccc3)C[N@@H+](C)C[C@@H]2c2ccccc2)C1 ZINC000033838212 553974966 /nfs/dbraw/zinc/97/49/66/553974966.db2.gz MYEJTRVASCARKF-YNHMETPHSA-N 2 0 530.712 5.467 40 0 in-vitro KKABRP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[NH+](C)CC2 ZINC000038147443 554270504 /nfs/dbraw/zinc/27/05/04/554270504.db2.gz LFFQVHXIFJLJSP-VSGBNLITSA-N 2 0 594.708 6.556 40 0 in-vitro KKABRP Fc1ccc([C@H]2CC[NH2+]C[C@H]2COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[NH2+]CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)cc1 ZINC000067665289 554533692 /nfs/dbraw/zinc/53/36/92/554533692.db2.gz VKTXNNYQYBNOJB-RYNFHTSCSA-N 2 0 670.753 6.557 40 0 in-vitro KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@H]4C2)CC[NH+]1C ZINC000161527600 565204811 /nfs/dbraw/zinc/20/48/11/565204811.db2.gz HKAAPKXOAPZXLY-KYJUHHDHSA-N 2 0 652.788 7.171 40 0 biogenic,in-vitro KKABRP COc1ccc2cc1Oc1ccc(cc1)[C@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000104767714 571385859 /nfs/dbraw/zinc/38/58/59/571385859.db2.gz SWLDQINDYHXMNR-VCTRWQRLSA-N 2 0 624.734 6.634 40 0 KKABRP c1ccc(CC[N@@H+]2[C@H](c3ccccc3)C[C@@H]([NH2+]Cc3ccccc3)[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000106586646 571413059 /nfs/dbraw/zinc/41/30/59/571413059.db2.gz MTFXVXUBNOYWNP-OQYJSAOUSA-N 2 0 522.736 8.360 40 0 KKABRP CC1(C)c2c(ccc3ccccc23)[N+](CCC[NH3+])=C1/C=C/C1=C(Cl)/C(=C/C=C2/N(CCC[NH3+])c3ccc4ccccc4c3C2(C)C)CCC1 ZINC000150343301 571458906 /nfs/dbraw/zinc/45/89/06/571458906.db2.gz LITWRBBLODRSDN-UHFFFAOYSA-N 3 0 670.365 9.908 40 0 in-vitro KKABRP COc1cc(-c2ccc(-[n+]3nc(Cc4ccc5c(c4)OCO5)nn3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(Cc2ccc3c(c2)OCO3)nn1-c1ccccc1 ZINC000150384124 571468135 /nfs/dbraw/zinc/46/81/35/571468135.db2.gz KCFMZKSGYRLPSK-UHFFFAOYSA-N 2 0 772.822 5.725 40 0 KKABRP CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000257212379 572307459 /nfs/dbraw/zinc/30/74/59/572307459.db2.gz CDDGAUBHUIVQBY-UHFFFAOYSA-N 2 0 555.763 5.871 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000028115894 574410896 /nfs/dbraw/zinc/41/08/96/574410896.db2.gz WVTKBKWTSCPRNU-IHLOFXLRSA-N 2 0 622.762 7.162 40 0 endogenous,in-man KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000028115899 574410904 /nfs/dbraw/zinc/41/09/04/574410904.db2.gz WVTKBKWTSCPRNU-LOYHVIPDSA-N 2 0 622.762 7.162 40 0 endogenous,in-man KKABRP OCC[N@@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000585273172 1071029045 /nfs/dbraw/zinc/02/90/45/1071029045.db2.gz PPCBNPPVXUHEBR-AREMUKBSSA-N 2 0 533.738 5.009 40 0 KKABRP Cn1c(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)c[n+]2ccccc12 ZINC000001608269 551685889 /nfs/dbraw/zinc/68/58/89/551685889.db2.gz RKNURUCIOLEYPB-UHFFFAOYSA-P 2 0 578.676 5.680 40 0 KKABRP COc1ccc(C[NH2+][C@H](CCCCC[C@H](CCC(C)C)[NH2+]Cc2ccc(OC)c(OC)c2)CCC(C)C)cc1OC ZINC000004538991 552464562 /nfs/dbraw/zinc/46/45/62/552464562.db2.gz LZFMFBBRHDKWFI-FIRIVFDPSA-N 2 0 570.859 8.161 40 0 KKABRP CCCC[C@H](CCCCC[C@@H](CCCC)[NH2+]Cc1ccc2c(c1)OCO2)[NH2+]Cc1ccc2c(c1)OCO2 ZINC000004538969 552464589 /nfs/dbraw/zinc/46/45/89/552464589.db2.gz PVPOLSKZQVZNKI-KAYWLYCHSA-N 2 0 510.719 7.092 40 0 KKABRP O=C1[C@@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CCC[C@H]1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004783503 552481869 /nfs/dbraw/zinc/48/18/69/552481869.db2.gz ANRHXYMHAOGIGA-HJWAMQHWSA-N 2 0 516.729 7.377 40 0 KKABRP O=C1[C@@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004783505 552481945 /nfs/dbraw/zinc/48/19/45/552481945.db2.gz ANRHXYMHAOGIGA-VSJLXWSYSA-N 2 0 516.729 7.377 40 0 KKABRP Cc1ccccc1CN1CC[NH+](Cc2ccccc2C)CCN(Cc2ccccc2C)CC[NH+](Cc2ccccc2C)CC1 ZINC000068606277 553592809 /nfs/dbraw/zinc/59/28/09/553592809.db2.gz VXOBKSYWBXNDBB-UHFFFAOYSA-N 2 0 588.884 7.242 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(OC)c(cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000073355770 553653623 /nfs/dbraw/zinc/65/36/23/553653623.db2.gz UUURWWVPMHAACP-LOYHVIPDSA-N 2 0 622.762 7.162 40 0 KKABRP c1c(CC2(N(Cc3cc4ccccc4o3)Cc3cc4ccccc4o3)COC2)noc1C[NH+]1CCCCC1 ZINC000077262285 553655266 /nfs/dbraw/zinc/65/52/66/553655266.db2.gz TUTKZJISVBMHRC-UHFFFAOYSA-N 2 0 511.622 6.167 40 0 biogenic,in-vitro KKABRP CC(C)(c1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1)c1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238858 554259510 /nfs/dbraw/zinc/25/95/10/554259510.db2.gz IHEJUTWKUITHCU-ROJLCIKYSA-N 2 0 554.731 5.072 40 0 KKABRP Oc1cccc2ccc(C[NH+]3CCSCC[N@@H+](Cc4ccc5cccc(O)c5n4)CCSCC(O)CSCC3)nc12 ZINC000100522951 554409666 /nfs/dbraw/zinc/40/96/66/554409666.db2.gz XWLBPRNSLAWEIJ-UHFFFAOYSA-N 2 0 610.871 5.073 40 0 KKABRP Cc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 ZINC000102584548 554973059 /nfs/dbraw/zinc/97/30/59/554973059.db2.gz YDIVCOUNJBDFRT-UHFFFAOYSA-N 2 0 566.753 7.278 40 0 KKABRP O=P(CCc1cc[n+](Cc2ccccc2)cc1)(CCc1cc[n+](Cc2ccccc2)cc1)CCc1cc[n+](Cc2ccccc2)cc1 ZINC000104831115 571386720 /nfs/dbraw/zinc/38/67/20/571386720.db2.gz FQOZKDRUDYHKCN-UHFFFAOYSA-N 3 0 638.816 7.085 40 0 KKABRP c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccc(-[n+]4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc3)c(-c3ccccc3)c2)cc1 ZINC000150632157 571524193 /nfs/dbraw/zinc/52/41/93/571524193.db2.gz IEPANRURNLKCMJ-UHFFFAOYSA-N 2 0 690.890 12.242 40 0 KKABRP OC[C@H]1CSCC[N@H+](Cc2ccc3cccc(O)c3n2)CCSCC[NH+](Cc2ccc3cccc(O)c3n2)CCS1 ZINC000255965648 572304317 /nfs/dbraw/zinc/30/43/17/572304317.db2.gz BUNNXZUHAADYOK-MHZLTWQESA-N 2 0 610.871 5.073 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000038146181 574410918 /nfs/dbraw/zinc/41/09/18/574410918.db2.gz WVTKBKWTSCPRNU-XZWHSSHBSA-N 2 0 622.762 7.162 40 0 endogenous,in-man KKABRP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000097977849 1069692661 /nfs/dbraw/zinc/69/26/61/1069692661.db2.gz KHTHYBVBGJQSIO-NKDFQMPQSA-N 2 0 515.803 5.395 40 0 KKABRP COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)CC1 ZINC000585271847 1071023521 /nfs/dbraw/zinc/02/35/21/1071023521.db2.gz KRPFUZFBBGGGSG-UHFFFAOYSA-N 2 0 523.545 6.551 40 0 KKABRP Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3cccc(OCCC[NH+]4CCCCC4)c3)C2)cc(C)c1Cl ZINC000585280482 1071035673 /nfs/dbraw/zinc/03/56/73/1071035673.db2.gz OGLJDFGWCLAOMJ-GDLZYMKVSA-N 2 0 501.111 5.618 40 0 KKABRP CCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1C[NH+](C)C ZINC000585292394 1071045966 /nfs/dbraw/zinc/04/59/66/1071045966.db2.gz ITXOKFZPQIBKQJ-UHFFFAOYSA-N 2 0 509.720 5.079 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CC[N@H+](C)[C@H]4Cc3ccc(O)cc3)c1)[NH+](C)CC2 ZINC000410428659 1072834014 /nfs/dbraw/zinc/83/40/14/1072834014.db2.gz XCUCMLUTCAKSOZ-IOWSJCHKSA-N 2 0 610.751 6.459 40 0 endogenous,in-man KKABRP COc1ccc(N2CC[N+](c3ccc(N(C)C)cc3)=C2C2=[N+](c3ccc(OC)cc3)CCN2c2ccc(N(C)C)cc2)cc1 ZINC000001564337 551684526 /nfs/dbraw/zinc/68/45/26/551684526.db2.gz ASGWLHOZVWICHB-UHFFFAOYSA-N 2 0 590.772 5.661 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(-c3cc(C[C@@H]4[NH2+]CCc5cc(OC)c(OC)cc54)ccc3O)c1)[NH2+]CC2 ZINC000004273394 552455387 /nfs/dbraw/zinc/45/53/87/552455387.db2.gz SEDFVUVIYVGVLK-RNPORBBMSA-N 2 0 596.724 5.658 40 0 KKABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCC[C@H](C)OC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004538592 552464577 /nfs/dbraw/zinc/46/45/77/552464577.db2.gz LOKLYEPNGJUOEH-DEOSSOPVSA-N 2 0 614.740 5.260 40 0 KKABRP CCCCCCNC(=[NH2+])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=[NH2+])NCCCCCC)cc3)cc2)cc1 ZINC000004896668 552489072 /nfs/dbraw/zinc/48/90/72/552489072.db2.gz IULFEUBMISRWMO-UHFFFAOYSA-N 2 0 568.766 7.182 40 0 KKABRP COc1cc2c(cc1OC)[C@H](CC1=C(c3ccccc3)C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C1)[NH2+]CC2 ZINC000004972684 552490916 /nfs/dbraw/zinc/49/09/16/552490916.db2.gz SKPRLNUWCGPXAF-VMPREFPWSA-N 2 0 526.677 5.755 40 0 KKABRP CCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OCC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000006600744 552602723 /nfs/dbraw/zinc/60/27/23/552602723.db2.gz DQUJVOSKKBDQNJ-UIOOFZCWSA-N 2 0 524.746 6.338 40 0 KKABRP Clc1ccc(-c2cc(=[N+]3CC[N+](=c4cc(-c5ccc(Cl)cc5)ss4)CC3)ss2)cc1 ZINC000017025144 553586590 /nfs/dbraw/zinc/58/65/90/553586590.db2.gz CIVDAHQPYLJBQG-UHFFFAOYSA-N 2 0 509.574 5.832 40 0 KKABRP COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[N@H+](C)CC4 ZINC000072266952 553646885 /nfs/dbraw/zinc/64/68/85/553646885.db2.gz NNDNXSLEMTVVDJ-KYJUHHDHSA-N 2 0 622.762 7.162 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CC[NH+]1C ZINC000085977432 553692598 /nfs/dbraw/zinc/69/25/98/553692598.db2.gz HKAAPKXOAPZXLY-LOYHVIPDSA-N 2 0 652.788 7.171 40 0 biogenic,in-vitro KKABRP CC(C)(C)[NH2+]C[C@@H](CN(C[C@H](C[NH2+]C(C)(C)C)C(=O)c1ccccc1)C(C)(C)C)C(=O)c1ccccc1 ZINC000031719439 553861854 /nfs/dbraw/zinc/86/18/54/553861854.db2.gz LJIHCUQZMLUSNQ-SVBPBHIXSA-N 2 0 507.763 5.861 40 0 KKABRP O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc21 ZINC000053073961 554329582 /nfs/dbraw/zinc/32/95/82/554329582.db2.gz NWGGKKGAFZIVBJ-UHFFFAOYSA-N 2 0 588.552 6.995 40 0 world KKABRP O=C(OCCC[NH+]1CCCCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCCC[NH+]2CCCCC2)[C@H]1c1ccccc1 ZINC000100730776 554459671 /nfs/dbraw/zinc/45/96/71/554459671.db2.gz SCRSATOQCAOVEK-UTRLAFKGSA-N 2 0 546.752 5.638 40 0 KKABRP c1ccc(CC[N@@H+]2[C@@H](c3ccccc3)C[C@H]([NH2+]Cc3ccccc3)[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000106586654 571413055 /nfs/dbraw/zinc/41/30/55/571413055.db2.gz MTFXVXUBNOYWNP-ZPAWJIGKSA-N 2 0 522.736 8.360 40 0 KKABRP C[C@@H]1C[NH+]=C(c2ccc(NC(=O)Nc3cc(C(=O)Nc4ccc(C5=[NH+]C[C@@H](C)N5)cc4)ccc3C(=O)Nc3ccc(C4=[NH+]C[C@H](C)N4)cc3)cc2)N1 ZINC000150486301 571516283 /nfs/dbraw/zinc/51/62/83/571516283.db2.gz FTORKBHJPPBWSE-TZRRMPRUSA-N 3 0 696.816 5.050 40 0 KKABRP CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608776 572130117 /nfs/dbraw/zinc/13/01/17/572130117.db2.gz UIIJJOSJTPGHMR-OFAOWODVSA-N 2 0 736.954 5.549 40 0 KKABRP CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608774 572130202 /nfs/dbraw/zinc/13/02/02/572130202.db2.gz UIIJJOSJTPGHMR-MJVBJDSLSA-N 2 0 736.954 5.549 40 0 KKABRP COc1cc2c(c(-c3c(O)c(OC)cc4c3[C@H](Cc3ccccc3)[N@H+](C)CC4)c1O)[C@H](Cc1ccccc1)[NH+](C)CC2 ZINC000245241110 572214719 /nfs/dbraw/zinc/21/47/19/572214719.db2.gz XLVUUDGJEWCYEC-NSOVKSMOSA-N 2 0 564.726 6.325 40 0 KKABRP CC[C@]12C=CC[N@@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](C(C)(F)F)C[NH+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000257049145 572305878 /nfs/dbraw/zinc/30/58/78/572305878.db2.gz NMDYYWFGPIMTKO-LDXPUFCFSA-N 2 0 816.943 5.079 40 0 KKABRP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@@H]3[NH+](C)CC2 ZINC000105099349 1069714811 /nfs/dbraw/zinc/71/48/11/1069714811.db2.gz NGZXDRGWBULKFA-IZLXSDGUSA-N 2 0 594.708 6.556 40 0 KKABRP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000585273736 1071033595 /nfs/dbraw/zinc/03/35/95/1071033595.db2.gz UFWKXFSCUMHCOK-HHHXNRCGSA-N 2 0 507.502 5.654 40 0 KKABRP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000585273744 1071033964 /nfs/dbraw/zinc/03/39/64/1071033964.db2.gz UFWKXFSCUMHCOK-MHZLTWQESA-N 2 0 507.502 5.654 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(-c3cc(C[C@H]4[NH2+]CCc5cc(OC)c(OC)cc54)ccc3O)c1)[NH2+]CC2 ZINC000004273395 552455395 /nfs/dbraw/zinc/45/53/95/552455395.db2.gz SEDFVUVIYVGVLK-LOYHVIPDSA-N 2 0 596.724 5.658 40 0 KKABRP CCCc1c(C(=O)OCCC[NH+](CC)CC)c(C(=O)OCCC[NH+](CC)CC)c(CCC)n1-c1ccccc1 ZINC000004366344 552458465 /nfs/dbraw/zinc/45/84/65/552458465.db2.gz PTNHOTIENFAPMY-UHFFFAOYSA-N 2 0 541.777 6.160 40 0 KKABRP CCCC[C@@H](CCCCC[C@H](CCCC)[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21)[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000004538995 552464582 /nfs/dbraw/zinc/46/45/82/552464582.db2.gz ISOHLGGKMIFMEC-CGAIWJKSSA-N 2 0 594.881 8.358 40 0 KKABRP CCCC[C@H](CCCCC[C@H](CCCC)[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21)[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000004538993 552464584 /nfs/dbraw/zinc/46/45/84/552464584.db2.gz ISOHLGGKMIFMEC-AMHAAWTESA-N 2 0 594.881 8.358 40 0 KKABRP CCOC(=O)[C@](CCCC[C@](C[NH+](CC)CC)(C(=O)OCC)c1ccccc1)(C[NH+](CC)CC)c1ccccc1 ZINC000005080432 552493248 /nfs/dbraw/zinc/49/32/48/552493248.db2.gz CUDDDEFGANBCQI-KKLWWLSJSA-N 2 0 552.800 6.233 40 0 KKABRP CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2cc([C@H](O)C[NH+](CCCC)CCCC)c3ccccc3n2)nc2ccccc21 ZINC000005105963 552494068 /nfs/dbraw/zinc/49/40/68/552494068.db2.gz GENGUSYDIFTRFT-XPSQVAKYSA-N 2 0 598.876 8.321 40 0 KKABRP CC/C(=C(/CC)c1ccc(OCCC[N@@H+]2CCCC[C@@H]2C)cc1)c1ccc(OCCC[NH+]2CCCC[C@@H]2C)cc1 ZINC000008616165 553102460 /nfs/dbraw/zinc/10/24/60/553102460.db2.gz SLGWRSBFFOTZCG-CTHQGUNGSA-N 2 0 546.840 8.704 40 0 KKABRP COc1ccc2[nH]cc([C@@H]3[C@H]([NH2+]Cc4cccc(C[NH2+][C@@H]5[C@@H](c6c[nH]c7ccc(OC)cc76)[C@@H]6CC[C@H]5C6)c4)[C@@H]4CC[C@H]3C4)c2c1 ZINC000008665595 553109220 /nfs/dbraw/zinc/10/92/20/553109220.db2.gz URXXLRJJRZBNJE-XXHZOCMSSA-N 2 0 614.834 8.010 40 0 KKABRP CSc1ccc(CN2CCC[N@H+](Cc3ccc(SC)cc3)CCN(Cc3ccc(SC)cc3)CCC[NH+](Cc3ccc(SC)cc3)CC2)cc1 ZINC000095101051 553700116 /nfs/dbraw/zinc/70/01/16/553700116.db2.gz RAWKJMUNBZIKJG-UHFFFAOYSA-N 2 0 745.206 9.677 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@H]5C2)OCO4)CC[NH+]1C ZINC000038147299 554270203 /nfs/dbraw/zinc/27/02/03/554270203.db2.gz YVPXVXANRNDGTA-URLMMPGGSA-N 2 0 606.719 6.874 40 0 KKABRP Fc1ccc([C@@H]2CC[NH2+]C[C@@H]2COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[NH2+]CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)cc1 ZINC000067665276 554533665 /nfs/dbraw/zinc/53/36/65/554533665.db2.gz VKTXNNYQYBNOJB-CUEKVZMMSA-N 2 0 670.753 6.557 40 0 in-vitro KKABRP C[NH+]1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H]1CC[C@@](C(=O)OC3C[C@@H]4CC[C@@H](C3)[NH+]4C)(c3ccccc3)c3ccccc31)C2 ZINC000101315630 554722987 /nfs/dbraw/zinc/72/29/87/554722987.db2.gz GERIGMSHTUAXSI-QYRKNTEJSA-N 2 0 542.720 5.187 40 0 KKABRP COc1ccccc1C[NH2+]CCCCCC[NH2+]Cc1ccc(C[NH2+]CCCCCC[NH2+]Cc2ccccc2OC)cc1 ZINC000104560532 571381483 /nfs/dbraw/zinc/38/14/83/571381483.db2.gz NWCKJWKCPHXCCV-UHFFFAOYSA-N 4 0 574.854 6.583 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C)cc1)[NH+](C)CC2 ZINC000150378375 571466676 /nfs/dbraw/zinc/46/66/76/571466676.db2.gz JKZKKMSAECGWSJ-XRSDMRJBSA-N 2 0 754.928 7.769 40 0 KKABRP C[C@@H]1C[NH+]=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=[NH+]C[C@H](C)N5)cc4)c(NC(=O)Nc4ccc(C5=[NH+]C[C@H](C)N5)cc4)c3)cc2)N1 ZINC000150486298 571516421 /nfs/dbraw/zinc/51/64/21/571516421.db2.gz FTORKBHJPPBWSE-SGNDLWITSA-N 3 0 696.816 5.050 40 0 KKABRP O=C(c1ccc(C[NH+]2CCCCC2)o1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)C[N@@H+]2Cc1ccccc1 ZINC000257263033 572312370 /nfs/dbraw/zinc/31/23/70/572312370.db2.gz LOBWYEZEIDZGSG-LSMIHOHGSA-N 2 0 519.636 5.674 40 0 KKABRP OCC[N@@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000585273179 1071029489 /nfs/dbraw/zinc/02/94/89/1071029489.db2.gz PPCBNPPVXUHEBR-SANMLTNESA-N 2 0 533.738 5.009 40 0 KKABRP CC(C)[NH+](CCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1)C(C)C ZINC000585293350 1071042404 /nfs/dbraw/zinc/04/24/04/1071042404.db2.gz VIWUOPSUENDCML-UHFFFAOYSA-N 2 0 551.801 6.117 40 0 KKABRP CCCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1C[NH+](C)C ZINC000585293272 1071042836 /nfs/dbraw/zinc/04/28/36/1071042836.db2.gz TYGBUUUSFPQUTJ-UHFFFAOYSA-N 2 0 523.747 5.470 40 0 KKABRP CC[N@@H+]1CCCC[C@@H]1CCOc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 ZINC000585293737 1071047016 /nfs/dbraw/zinc/04/70/16/1071047016.db2.gz LKSZDLGSYDHCHM-AREMUKBSSA-N 2 0 622.185 6.379 40 0 KKABRP CC[C@]12C=CC[N@@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](C(C)(F)F)C[NH+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000257049146 1071223820 /nfs/dbraw/zinc/22/38/20/1071223820.db2.gz NMDYYWFGPIMTKO-NSHKKATDSA-N 2 0 816.943 5.079 40 0 KKABRP Cn1cc(CCc2cc[n+](CCC[n+]3ccc(CCc4cn(C)c5ccccc45)cc3)cc2)c2ccccc21 ZINC000001571019 551684521 /nfs/dbraw/zinc/68/45/21/551684521.db2.gz OQYCPYFGZFWNMS-UHFFFAOYSA-N 2 0 514.717 5.906 40 0 KKABRP COc1cc2c(c(-c3c(O)c(OC)cc4c3[C@@H](Cc3ccccc3)[N@H+](C)CC4)c1O)[C@@H](Cc1ccccc1)[NH+](C)CC2 ZINC000004273405 552455731 /nfs/dbraw/zinc/45/57/31/552455731.db2.gz XLVUUDGJEWCYEC-VSGBNLITSA-N 2 0 564.726 6.325 40 0 KKABRP c1ccc(C[NH+](CCOP(OCC[NH+](Cc2ccccc2)Cc2ccccc2)OCC[NH+](Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1 ZINC000004538616 552464552 /nfs/dbraw/zinc/46/45/52/552464552.db2.gz SQRHKUNPQRZTMW-UHFFFAOYSA-N 3 0 751.952 10.370 40 0 KKABRP CCCC[C@H](CCCCC[C@H](CCCC)[NH2+]Cc1ccc2c(c1)OCO2)[NH2+]Cc1ccc2c(c1)OCO2 ZINC000004538958 552464609 /nfs/dbraw/zinc/46/46/09/552464609.db2.gz PVPOLSKZQVZNKI-MKPDMIMOSA-N 2 0 510.719 7.092 40 0 KKABRP O=C(Nc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727072 552473020 /nfs/dbraw/zinc/47/30/20/552473020.db2.gz CXSYVUQGPSGTCV-GCXHJFECSA-N 2 0 560.702 5.513 40 0 KKABRP CC[NH+](CC)CCCNc1nc2nc(-c3ccccc3)c(-c3ccccc3)nc2c(NCCC[NH+](CC)CC)n1 ZINC000004769110 552481207 /nfs/dbraw/zinc/48/12/07/552481207.db2.gz MNAJBHDORVTFJI-UHFFFAOYSA-N 2 0 540.760 6.041 40 0 KKABRP CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2cc([C@H](O)C[NH+](CCCC)CCCC)c3ccccc3n2)nc2ccccc21 ZINC000005105962 552494039 /nfs/dbraw/zinc/49/40/39/552494039.db2.gz GENGUSYDIFTRFT-MAZIBIHTSA-N 2 0 598.876 8.321 40 0 KKABRP CCn1c2ccc(C(=O)CCC[NH+]3CCCCC3)cc2c2cc(C(=O)CCC[NH+]3CCCCC3)ccc21 ZINC000005389844 552500568 /nfs/dbraw/zinc/50/05/68/552500568.db2.gz SZOVJNISTCHJKQ-UHFFFAOYSA-N 2 0 501.715 6.712 40 0 KKABRP CC[NH+](CC)CCN(C(=O)c1ccc(C[NH+]2CCCCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000006511829 552597456 /nfs/dbraw/zinc/59/74/56/552597456.db2.gz CICRDRMVDOMYPP-GDLZYMKVSA-N 2 0 540.724 5.379 40 0 KKABRP COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000085814874 553686728 /nfs/dbraw/zinc/68/67/28/553686728.db2.gz BURJAQFYNVMZDV-IOWSJCHKSA-N 2 0 610.751 6.459 40 0 KKABRP [NH3+]CC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(C[NH+]3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1 ZINC000095542919 553703041 /nfs/dbraw/zinc/70/30/41/553703041.db2.gz SWPAWRHBFNDXEU-BCRBLDSWSA-N 2 0 790.743 6.753 40 0 in-vitro KKABRP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@H](C(C)(F)F)C[NH+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095627889 553706357 /nfs/dbraw/zinc/70/63/57/553706357.db2.gz NMDYYWFGPIMTKO-HBVLKOHWSA-N 2 0 816.943 5.079 40 0 in-man KKABRP C[n+]1c(CCc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2C)sc(-c2ccccc2)c1-c1ccccc1 ZINC000100983401 554548310 /nfs/dbraw/zinc/54/83/10/554548310.db2.gz AKADFDBFHHLAIP-UHFFFAOYSA-N 2 0 530.762 7.912 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[N@H+](C)CC2 ZINC000028391654 561922315 /nfs/dbraw/zinc/92/23/15/561922315.db2.gz AQASRZOCERRGBL-ZWXJPIIXSA-N 2 0 624.778 6.762 40 0 KKABRP O=C(NCCCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1 ZINC000105584561 571407633 /nfs/dbraw/zinc/40/76/33/571407633.db2.gz MAJKULBXFPXJMD-UHFFFAOYSA-N 2 0 572.753 5.353 40 0 KKABRP c1ccc(CC[N@@H+]2[C@@H](c3ccccc3)C[C@@H]([NH2+]Cc3ccccc3)[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000106586652 571413038 /nfs/dbraw/zinc/41/30/38/571413038.db2.gz MTFXVXUBNOYWNP-SIMZDOAPSA-N 2 0 522.736 8.360 40 0 KKABRP CCC1=C[C@H]2C[N@H+](C1)Cc1c3ccccc3[nH]c1[C@@]1(C2)c2cc3c(cc2OC2OC1O2)N(C)[C@H]1[C@@]32CC[NH+]3CC=C[C@@](CC)([C@@H]32)[C@H](CC(C)=O)[C@@]1(O)C(=O)OC ZINC000584577226 1070977740 /nfs/dbraw/zinc/97/77/40/1070977740.db2.gz ICAVKYWRQXJTQY-DERRHAGRSA-N 2 0 760.932 5.285 40 0 KKABRP Cc1cc(OCC2(O)CC[NH+](Cc3cccc(OCCC[NH+]4CCCCC4)c3)CC2)cc(C)c1Cl ZINC000585279973 1071038803 /nfs/dbraw/zinc/03/88/03/1071038803.db2.gz IGCLLZYXFAHSKE-UHFFFAOYSA-N 2 0 501.111 5.618 40 0 KKABRP CC[N@@H+]1CCCC[C@@H]1CCOc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000585293284 1071043422 /nfs/dbraw/zinc/04/34/22/1071043422.db2.gz DUNVVTLBUSCICP-GDLZYMKVSA-N 2 0 604.195 6.240 40 0 KKABRP COc1ccc(CC2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CC[NH+]5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC001560406188 1073194922 /nfs/dbraw/zinc/19/49/22/1073194922.db2.gz IBBXNYKVBGDJGY-JGCGQSQUSA-N 2 0 623.770 6.601 40 0 KKABRP COc1ccc(C[NH2+][C@@H](CCCCC[C@@H](CCC(C)C)[NH2+]Cc2ccc(OC)c(OC)c2)CCC(C)C)cc1OC ZINC000004538990 552464611 /nfs/dbraw/zinc/46/46/11/552464611.db2.gz LZFMFBBRHDKWFI-CONSDPRKSA-N 2 0 570.859 8.161 40 0 KKABRP C[NH+](C)CCN(Cc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1 ZINC000014210869 553506399 /nfs/dbraw/zinc/50/63/99/553506399.db2.gz SEQAMPXQRKYYQF-UHFFFAOYSA-N 2 0 511.754 6.547 40 0 in-vitro KKABRP COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3[NH+](C)CC2)CC[N@H+]1C ZINC000044281044 554301463 /nfs/dbraw/zinc/30/14/63/554301463.db2.gz ANOXEUSGZWSCQL-LOYHVIPDSA-N 2 0 622.762 7.162 40 0 biogenic,in-vitro KKABRP OC[C@@H]1CSCC[N@H+](Cc2ccc3cccc(O)c3n2)CCSCC[NH+](Cc2ccc3cccc(O)c3n2)CCS1 ZINC000100527734 554410238 /nfs/dbraw/zinc/41/02/38/554410238.db2.gz BUNNXZUHAADYOK-HHHXNRCGSA-N 2 0 610.871 5.073 40 0 KKABRP O=C(NCCCC[NH+]1CCCCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)NCCCC[NH+]2CCCCC2)[C@H]1c1ccccc1 ZINC000101619658 554807577 /nfs/dbraw/zinc/80/75/77/554807577.db2.gz HLTBYAGXBNZEQI-XDPXVBSOSA-N 2 0 572.838 5.565 40 0 KKABRP C[C@@H]1C[NH+]=C(c2ccc(NC(=O)Nc3cc(C(=O)Nc4ccc(C5=[NH+]C[C@H](C)N5)cc4)ccc3C(=O)Nc3ccc(C4=[NH+]C[C@H](C)N4)cc3)cc2)N1 ZINC000150486303 571516302 /nfs/dbraw/zinc/51/63/02/571516302.db2.gz FTORKBHJPPBWSE-KMDXXIMOSA-N 3 0 696.816 5.050 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)[C@@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000247343485 572241838 /nfs/dbraw/zinc/24/18/38/572241838.db2.gz SWLDQINDYHXMNR-SYBRLPANSA-N 2 0 624.734 6.634 40 0 KKABRP COc1cc(C[NH+]2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)ccc1OCCn1ccnc1C ZINC000585272199 1071017571 /nfs/dbraw/zinc/01/75/71/1071017571.db2.gz QPFDLHHUGWBENG-UHFFFAOYSA-N 2 0 534.484 5.646 40 0 KKABRP CC(C)[NH+](CCOc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1)C(C)C ZINC000585274171 1071031673 /nfs/dbraw/zinc/03/16/73/1071031673.db2.gz XBPMHMGBDAQQAE-MUUNZHRXSA-N 2 0 523.545 6.287 40 0 KKABRP CC[N@@H+]1CCCC[C@H]1CCOc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 ZINC000585293738 1071047096 /nfs/dbraw/zinc/04/70/96/1071047096.db2.gz LKSZDLGSYDHCHM-SANMLTNESA-N 2 0 622.185 6.379 40 0 KKABRP O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3cccc(C4=[NH+]CCN4)c3)cc2)cc1)Nc1cccc(C2=[NH+]CCN2)c1 ZINC000001687832 551689341 /nfs/dbraw/zinc/68/93/41/551689341.db2.gz HNDDALKMYDXOOI-UHFFFAOYSA-N 2 0 572.673 5.265 40 0 KKABRP Cc1cc2c3ccccc3[n+]1CCCCCCCCCC[n+]1c(C)cc(c3ccccc31)NCCCCCCCCCCN2 ZINC000004215026 552449736 /nfs/dbraw/zinc/44/97/36/552449736.db2.gz ZFWYZPJOMMIRAM-UHFFFAOYSA-P 2 0 594.932 9.964 40 0 in-man KKABRP CC1(C)O[C@@H](C[PH+](C2CCCCC2)C2CCCCC2)[C@H](C[PH+](C2CCCCC2)C2CCCCC2)O1 ZINC000004352569 552457747 /nfs/dbraw/zinc/45/77/47/552457747.db2.gz OKWSQCXTNQTDFQ-KYJUHHDHSA-N 2 0 522.735 9.801 40 0 KKABRP CCCC[C@H](CCCCC[C@@H](CCCC)[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21)[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000004538994 552464593 /nfs/dbraw/zinc/46/45/93/552464593.db2.gz ISOHLGGKMIFMEC-XBUHVGCFSA-N 2 0 594.881 8.358 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc3)c1)[N@H+](C)CC2 ZINC000004782910 552481565 /nfs/dbraw/zinc/48/15/65/552481565.db2.gz AQASRZOCERRGBL-AJQTZOPKSA-N 2 0 624.778 6.762 40 0 biogenic,in-vitro KKABRP c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccc(-c4ccc(-[n+]5nc(-c6ccccc6)nn5-c5ccccc5)cc4)cc3)n2)cc1 ZINC000005224925 552495142 /nfs/dbraw/zinc/49/51/42/552495142.db2.gz JUJXXOZULQHOGI-UHFFFAOYSA-N 2 0 596.698 6.402 40 0 KKABRP CC(C)[NH2+]CCCNc1nc2nc(-c3ccccc3)c(-c3ccccc3)nc2c(NCCC[NH2+]C(C)C)n1 ZINC000005743137 552508659 /nfs/dbraw/zinc/50/86/59/552508659.db2.gz MWTNAOVLUOUDTF-UHFFFAOYSA-N 2 0 512.706 5.354 40 0 KKABRP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 ZINC000102584542 554973026 /nfs/dbraw/zinc/97/30/26/554973026.db2.gz HOTCPDKNUXPAMJ-UHFFFAOYSA-N 2 0 598.751 6.679 40 0 KKABRP COc1cc2c(cc1OC)[C@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4Cc3ccc(O)cc3)c1)[NH+](C)CC2 ZINC000206658454 565205115 /nfs/dbraw/zinc/20/51/15/565205115.db2.gz XCUCMLUTCAKSOZ-JSOSNVBQSA-N 2 0 610.751 6.459 40 0 endogenous,in-man KKABRP COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000136672506 571449650 /nfs/dbraw/zinc/44/96/50/571449650.db2.gz BURJAQFYNVMZDV-JSOSNVBQSA-N 2 0 610.751 6.459 40 0 KKABRP C[NH+]1CC[C@H](c2ccc(F)cc2)[C@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@H]2C[N@H+](C)CC[C@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339154 571457333 /nfs/dbraw/zinc/45/73/33/571457333.db2.gz POGYWSATHPJUHO-KKHOLXDPSA-N 2 0 698.807 7.242 40 0 in-vitro KKABRP COc1cc(C[NH2+][C@H]2CCC[C@H]3N(C(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4)C[C@@]3(C)[C@@H]2O)ccc1OCC[NH+](C)C ZINC000585271546 1071024011 /nfs/dbraw/zinc/02/40/11/1071024011.db2.gz GDIMREYPUUZJHK-CIWWZHSNSA-N 2 0 585.761 5.535 40 0 KKABRP COCC[N@@H+](Cc1ccc(OCC[NH+]2CCC(C)CC2)c(OC)c1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000585271235 1071025275 /nfs/dbraw/zinc/02/52/75/1071025275.db2.gz DPHWDQLTXVJTRI-MUUNZHRXSA-N 2 0 559.751 5.423 40 0 KKABRP CC[N@@H+]1CCCC[C@H]1CCOc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000585293286 1071043396 /nfs/dbraw/zinc/04/33/96/1071043396.db2.gz DUNVVTLBUSCICP-LJAQVGFWSA-N 2 0 604.195 6.240 40 0 KKABRP CC1(C)Cc2c(sc3ncnc(NC4CC[NH+](Cc5ccc(OCC[NH+]6CCCC6)cc5)CC4)c23)CO1 ZINC000585292630 1071045058 /nfs/dbraw/zinc/04/50/58/1071045058.db2.gz LRVKVZDQYOWCOM-UHFFFAOYSA-N 2 0 521.731 5.094 40 0 KKABRP CC1(C)Cc2c(sc3ncnc(NC4CC[NH+](Cc5ccc(OCC[NH+]6CCCCC6)cc5)CC4)c23)CO1 ZINC000585291648 1071147412 /nfs/dbraw/zinc/14/74/12/1071147412.db2.gz AVWUNZSPAMHKHQ-UHFFFAOYSA-N 2 0 535.758 5.484 40 0 KKABRP COc1ccc2cc(S(=O)(=O)NC[C@@H](C(=O)NC(=O)[C@@H](Cc3ccc(C[N@H+]4[C@H](C)CCC[C@@H]4C)cc3)[NH+](C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1 ZINC001560403785 1073193952 /nfs/dbraw/zinc/19/39/52/1073193952.db2.gz ARXIHTKTVJGPBR-WSCVWKGISA-N 2 0 756.966 5.996 40 0 KKABRP CCN1C=CC(=CC=C(/C=C/c2cc[n+](CC)c3ccccc23)c2cc[n+](CC)c3ccccc23)c2ccccc21 ZINC000004272039 552455390 /nfs/dbraw/zinc/45/53/90/552455390.db2.gz HIAODMANEGWKPD-UHFFFAOYSA-N 2 0 535.735 8.142 40 0 KKABRP [NH2+]=C(NCc1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=[NH2+])NCc4ccccc4)cc3)cc2)cc1 ZINC000004895916 552488849 /nfs/dbraw/zinc/48/88/49/552488849.db2.gz SFWKMUIEPFESMB-UHFFFAOYSA-N 2 0 580.692 6.422 40 0 KKABRP CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000004995241 552491642 /nfs/dbraw/zinc/49/16/42/552491642.db2.gz FUMCCVPXFNXOKW-ZIAHQWSDSA-N 2 0 627.826 5.752 40 0 KKABRP CNC(=[NH2+])c1ccc(NC(=[NH2+])c2ccc(-c3ccc(C(=[NH2+])Nc4ccc(C(=[NH2+])NC)cc4)cc3)cc2)cc1 ZINC000008616456 553102430 /nfs/dbraw/zinc/10/24/30/553102430.db2.gz SAUTWLBQNXEMRO-UHFFFAOYSA-N 4 0 502.626 5.318 40 0 KKABRP c1ccc2c(c1)[nH+]c1c(c2NCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)CCCC1 ZINC000014947254 553522099 /nfs/dbraw/zinc/52/20/99/553522099.db2.gz XCTLFKXGBMSLLN-UHFFFAOYSA-N 2 0 520.765 8.795 40 0 in-vitro KKABRP COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3[NH+](C)CC2)CC[N@H+]1C ZINC000070454738 553593900 /nfs/dbraw/zinc/59/39/00/553593900.db2.gz ANOXEUSGZWSCQL-RNPORBBMSA-N 2 0 622.762 7.162 40 0 biogenic,in-vitro KKABRP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[NH+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000085537078 553682769 /nfs/dbraw/zinc/68/27/69/553682769.db2.gz NMDYYWFGPIMTKO-KLCPSUAYSA-N 2 0 816.943 5.079 40 0 world KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000085835870 553687201 /nfs/dbraw/zinc/68/72/01/553687201.db2.gz JFOOZQIJNIJCOW-WDYNHAJCSA-N 2 0 638.761 6.829 40 0 biogenic KKABRP O[C@@H](c1ccc(F)cc1)[C@H](CC[C@@H](C[NH+]1CCCCCC1)[C@H](O)c1ccc(F)cc1)C[NH+]1CCCCCC1 ZINC000036507483 554224948 /nfs/dbraw/zinc/22/49/48/554224948.db2.gz FKKFGAMQKPHSGF-COWFKMKXSA-N 2 0 528.728 6.496 40 0 KKABRP COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CC[NH+]5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC000042806008 554296729 /nfs/dbraw/zinc/29/67/29/554296729.db2.gz AJPXZTKPPINUKN-FIRIVFDPSA-N 2 0 610.751 6.459 40 0 endogenous,in-man KKABRP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[NH+](C)CC2 ZINC000057681178 554364268 /nfs/dbraw/zinc/36/42/68/554364268.db2.gz LFFQVHXIFJLJSP-WUFINQPMSA-N 2 0 594.708 6.556 40 0 in-vitro KKABRP C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H]([NH+]6CCCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000097978901 717142100 /nfs/dbraw/zinc/14/21/00/717142100.db2.gz LBWBPSXAJLSPRH-NTWSACJYSA-N 2 0 513.787 5.171 40 0 KKABRP COc1cc(C[N@H+](CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270901 1071017969 /nfs/dbraw/zinc/01/79/69/1071017969.db2.gz CHBFCLFLKQRWSS-NDEPHWFRSA-N 2 0 559.751 5.159 40 0 KKABRP CC(C)[NH+](CCOc1ccc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1)C(C)C ZINC000585270417 1071019270 /nfs/dbraw/zinc/01/92/70/1071019270.db2.gz COKNUCVHAFLIGB-UHFFFAOYSA-N 2 0 509.518 5.897 40 0 KKABRP Cc1cc(C)n(CCOc2ccc(C[NH2+][C@@H]3CCC[C@H]4[N@H+](C)[C@@H](c5ccccc5)C[C@@]4(C)[C@H]3O)cc2)n1 ZINC000585271181 1071025413 /nfs/dbraw/zinc/02/54/13/1071025413.db2.gz SVJHOSSNDSSLJX-NZUWZFMJSA-N 2 0 502.703 5.034 40 0 KKABRP C[NH+](C)CCOc1ccc(C[NH2+][C@H]2CCC[C@H]3N(C(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4)C[C@@]3(C)[C@@H]2O)cc1 ZINC000585272485 1071029536 /nfs/dbraw/zinc/02/95/36/1071029536.db2.gz LTOUWQJERJHHGN-STLLHQOUSA-N 2 0 555.735 5.526 40 0 KKABRP Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+](C(C)C)C(C)C)cc3)C2)cc(C)c1Cl ZINC000585272076 1071032349 /nfs/dbraw/zinc/03/23/49/1071032349.db2.gz LCGOTAURACHRIF-GDLZYMKVSA-N 2 0 503.127 5.860 40 0 KKABRP O=C1[C@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CCC[C@H]1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004783507 1071309635 /nfs/dbraw/zinc/30/96/35/1071309635.db2.gz ANRHXYMHAOGIGA-PXLJZGITSA-N 2 0 516.729 7.377 40 0 KKABRP COc1cc2c(cc1OC)[C@@H](CC1=C(c3ccccc3)C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C1)[NH2+]CC2 ZINC000001721521 551690646 /nfs/dbraw/zinc/69/06/46/551690646.db2.gz SKPRLNUWCGPXAF-WDYNHAJCSA-N 2 0 526.677 5.755 40 0 KKABRP COc1cc2c(cc1OC)[C@H](Cc1ccc(O)c(-c3cc(C[C@@H]4[NH2+]CCc5cc(OC)c(OC)cc54)ccc3O)c1)[NH2+]CC2 ZINC000004273396 552455413 /nfs/dbraw/zinc/45/54/13/552455413.db2.gz SEDFVUVIYVGVLK-KYJUHHDHSA-N 2 0 596.724 5.658 40 0 KKABRP CCCC[C@@H](CCCCC[C@H](CCCC)[NH2+]Cc1ccc2c(c1)OCO2)[NH2+]Cc1ccc2c(c1)OCO2 ZINC000004538977 552464596 /nfs/dbraw/zinc/46/45/96/552464596.db2.gz PVPOLSKZQVZNKI-SVBPBHIXSA-N 2 0 510.719 7.092 40 0 KKABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)Oc2ccc(OC(=O)Nc3ccc(C(=O)OCC[NH+](CC)CC)cc3)cc2)cc1 ZINC000004538587 552464615 /nfs/dbraw/zinc/46/46/15/552464615.db2.gz OCBOZZNIEJDAED-UHFFFAOYSA-N 2 0 634.730 5.906 40 0 KKABRP O=C(Nc1ccc(C2=[NH+][C@@H]3CCCC[C@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727074 552473035 /nfs/dbraw/zinc/47/30/35/552473035.db2.gz CXSYVUQGPSGTCV-CSBHBGLHSA-N 2 0 560.702 5.513 40 0 KKABRP CCCCNC(=[NH2+])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=[NH2+])NCCCC)cc3)cc2)cc1 ZINC000004896670 552489100 /nfs/dbraw/zinc/48/91/00/552489100.db2.gz QNDMPBTWLDFOAH-UHFFFAOYSA-N 2 0 512.658 5.621 40 0 KKABRP COc1cc(NC(=O)CC[NH+]2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1C[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 ZINC000096941866 553758231 /nfs/dbraw/zinc/75/82/31/553758231.db2.gz URWYQGVSPQJGGB-DHUJRADRSA-N 2 0 740.257 6.428 40 0 investigational KKABRP COc1ccc(CCc2cc[n+](C)c3ccccc23)cc1Oc1ccc(CCc2cc[n+](C)c3ccccc23)cc1 ZINC000100032954 554187170 /nfs/dbraw/zinc/18/71/70/554187170.db2.gz QIHLHYAWNZLOJY-UHFFFAOYSA-N 2 0 540.707 7.013 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)C[N@H+](C)[C@H](C2)C5)OCO4)CC[NH+]1C ZINC000100225661 554252934 /nfs/dbraw/zinc/25/29/34/554252934.db2.gz PJTHAYICCMHLCE-PXJZQJOASA-N 2 0 606.719 6.701 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@@H]5C2)OCO4)CC[NH+]1C ZINC000038147300 554270115 /nfs/dbraw/zinc/27/01/15/554270115.db2.gz YVPXVXANRNDGTA-FQLXRVMXSA-N 2 0 606.719 6.874 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[NH2+][C@@H]5C2)CCN1C ZINC000038151009 554271363 /nfs/dbraw/zinc/27/13/63/554271363.db2.gz DJAWTLHBPPQMPV-SXOMAYOGSA-N 2 0 562.666 6.909 40 0 in-vitro KKABRP CC[NH+](CC)CCN(C(=O)c1ccc(C[NH+]2CCCCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1c[nH]c2ccccc21 ZINC000100330455 554313000 /nfs/dbraw/zinc/31/30/00/554313000.db2.gz DCYGJIFRTNIZBF-WJOKGBTCSA-N 2 0 561.771 5.721 40 0 KKABRP COc1cc2c(cc1OC)[C@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CC[N@H+](C)[C@H]4Cc3ccc(O)cc3)c1)[NH+](C)CC2 ZINC000100822678 554481225 /nfs/dbraw/zinc/48/12/25/554481225.db2.gz XCUCMLUTCAKSOZ-CONSDPRKSA-N 2 0 610.751 6.459 40 0 endogenous,in-man KKABRP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@@H]3[NH+](C)CC2 ZINC000004534118 560198559 /nfs/dbraw/zinc/19/85/59/560198559.db2.gz NGZXDRGWBULKFA-NSOVKSMOSA-N 2 0 594.708 6.556 40 0 in-vitro KKABRP CC1=CC2=[NH+]CCCCCCCCCC[NH+]=C3C=C(C)N(CCCCCCCCCCN1c1ccccc12)c1ccccc13 ZINC000377857513 562896553 /nfs/dbraw/zinc/89/65/53/562896553.db2.gz ZFWYZPJOMMIRAM-UHFFFAOYSA-N 2 0 592.916 10.668 40 0 in-man KKABRP COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@H]3c4cc(OC)c(OC)cc4CC[NH+]3C)cc1)[N@H+](C)CC2 ZINC000150378371 571466587 /nfs/dbraw/zinc/46/65/87/571466587.db2.gz JKZKKMSAECGWSJ-LQDDJWCHSA-N 2 0 754.928 7.769 40 0 KKABRP C=C/C=C\C=C(/C)C[C@H]([NH3+])CC[C@H](Cc1ccccc1)NC(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1 ZINC000299754570 572134298 /nfs/dbraw/zinc/13/42/98/572134298.db2.gz RMJFRHXUJZLMKL-WMVHJCDISA-N 2 0 650.934 5.412 40 0 KKABRP COc1cc(C[NH2+][C@H]2CCC[C@H]3N(C(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4)C[C@@]3(C)[C@@H]2O)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272456 1071029077 /nfs/dbraw/zinc/02/90/77/1071029077.db2.gz LMQMOXNABMLPIC-FEAYPVPTSA-N 2 0 639.853 6.705 40 0 KKABRP COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2cccc(OCC[NH+]3CCCCC3)c2)CC1 ZINC000585278844 1071034395 /nfs/dbraw/zinc/03/43/95/1071034395.db2.gz AIRLDJJPNMMVKT-UHFFFAOYSA-N 2 0 507.502 5.918 40 0 KKABRP OC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2cccc(OCCC[NH+]3CCCCC3)c2)CC1 ZINC000585278996 1071035252 /nfs/dbraw/zinc/03/52/52/1071035252.db2.gz BJOYJSJTNSFFKI-UHFFFAOYSA-N 2 0 507.502 5.654 40 0 KKABRP CC1(C)Cc2c(sc3ncnc(NC4CC[NH+](Cc5cccc(OCCC[NH+]6CCCC6)c5)CC4)c23)CO1 ZINC000585293378 1071042489 /nfs/dbraw/zinc/04/24/89/1071042489.db2.gz VZRFZNKAJYOKBD-UHFFFAOYSA-N 2 0 535.758 5.484 40 0 KKABRP CCCOc1ccc(C[NH+]2CCC(Nc3nc(CCC)nc4sc(C)c(C)c43)CC2)cc1C[NH+](C)C ZINC000585295381 1071044534 /nfs/dbraw/zinc/04/45/34/1071044534.db2.gz XIKHAXVEURKDHP-UHFFFAOYSA-N 2 0 509.764 6.188 40 0 KKABRP CC1(C)Cc2c(sc3ncnc(NC4CC[NH+](Cc5cccc(OCCC[NH+]6CCCCC6)c5)CC4)c23)CO1 ZINC000585292554 1071045474 /nfs/dbraw/zinc/04/54/74/1071045474.db2.gz KNDRIJNNLIXNNZ-UHFFFAOYSA-N 2 0 549.785 5.874 40 0 KKABRP CC1(C)CC(N2CCCCCCN(C3CC(C)(C)[NH2+]C(C)(C)C3)C23COCCN3c2nc(Cl)nc(Cl)n2)CC(C)(C)[NH2+]1 ZINC001569985951 1073197099 /nfs/dbraw/zinc/19/70/99/1073197099.db2.gz ZXYRLKZQFNGYLP-UHFFFAOYSA-N 2 0 625.734 5.465 40 0 KKABRP CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc(N)cc45)cc3)cc2)cc1 ZINC000001704090 551689965 /nfs/dbraw/zinc/68/99/65/551689965.db2.gz PCXUKRQJSLFFCD-UHFFFAOYSA-P 2 0 504.638 5.776 40 0 KKABRP CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1 ZINC000001714233 551690345 /nfs/dbraw/zinc/69/03/45/551690345.db2.gz CEKZLCIVHZLKGQ-UHFFFAOYSA-P 2 0 558.686 6.293 40 0 KKABRP Cc1cc(N)c2cc(NC(=O)C(Cc3ccccc3)(Cc3ccccc3)C(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1 ZINC000001871257 551719714 /nfs/dbraw/zinc/71/97/14/551719714.db2.gz VRHOUUIKWMDSRH-UHFFFAOYSA-N 2 0 594.719 6.613 40 0 KKABRP COc1ccc2cc(C[NH+]3CCC(C4CC[NH+](Cc5ccc6cc(OC)ccc6c5)CC4)CC3)ccc2c1 ZINC000005823023 552510382 /nfs/dbraw/zinc/51/03/82/552510382.db2.gz BPKMNSGLSHRYCH-UHFFFAOYSA-N 2 0 508.706 7.134 40 0 KKABRP CC[NH+](CC)CCN(C(=O)c1ccc(C[NH+]2CCCCC2)o1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000006511796 552597278 /nfs/dbraw/zinc/59/72/78/552597278.db2.gz CICRDRMVDOMYPP-LJAQVGFWSA-N 2 0 540.724 5.379 40 0 KKABRP CCOc1ccc(C(=O)[C@H](CC[C@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OCC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000006600757 552602945 /nfs/dbraw/zinc/60/29/45/552602945.db2.gz DQUJVOSKKBDQNJ-CLJLJLNGSA-N 2 0 524.746 6.338 40 0 KKABRP Cc1oc2cc3c(cc2c1C(=O)OCC[NH+](C(C)C)C(C)C)oc(C)c3C(=O)OCC[NH+](C(C)C)C(C)C ZINC000015305178 553531105 /nfs/dbraw/zinc/53/11/05/553531105.db2.gz KIYKAWOBHWJIHS-UHFFFAOYSA-N 2 0 528.690 6.347 40 0 KKABRP C[NH+](C)C[C@@H](c1ccc(O)c(Cc2cc([C@@H](C[NH+](C)C)C3(O)CCCCC3)ccc2O)c1)C1(O)CCCCC1 ZINC000077287267 553659121 /nfs/dbraw/zinc/65/91/21/553659121.db2.gz FBAYPDCBRZOERJ-ISILISOKSA-N 2 0 538.773 5.369 40 0 in-vitro KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CC[NH+]1C ZINC000085541027 553683130 /nfs/dbraw/zinc/68/31/30/553683130.db2.gz HKAAPKXOAPZXLY-IHLOFXLRSA-N 2 0 652.788 7.171 40 0 biogenic,in-vitro KKABRP CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12 ZINC000028475173 553842632 /nfs/dbraw/zinc/84/26/32/553842632.db2.gz QGYGTMZEJNOHNU-UHFFFAOYSA-N 2 0 717.744 11.174 40 0 in-vivo KKABRP C[NH+]1C[C@@H](c2ccccc2)C(O)([C@]2(c3ccccc3)C[N@H+](C)C[C@H](c3ccccc3)C2=O)[C@H](c2ccccc2)C1 ZINC000033838213 553974927 /nfs/dbraw/zinc/97/49/27/553974927.db2.gz MYEJTRVASCARKF-LNJACKFKSA-N 2 0 530.712 5.467 40 0 in-vitro KKABRP CC[NH+](CC)CCN(C(=O)c1ccc(C[NH+]2CCCCC2)o1)[C@H](C(=O)NC1CCCCC1)c1c[nH]c2ccccc21 ZINC000100330453 554312969 /nfs/dbraw/zinc/31/29/69/554312969.db2.gz DCYGJIFRTNIZBF-HKBQPEDESA-N 2 0 561.771 5.721 40 0 KKABRP Fc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000102584546 554973011 /nfs/dbraw/zinc/97/30/11/554973011.db2.gz IBAAZDANLABXQW-UHFFFAOYSA-N 2 0 574.679 6.940 40 0 KKABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCC[C@@H](C)OC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000104338799 571379350 /nfs/dbraw/zinc/37/93/50/571379350.db2.gz LOKLYEPNGJUOEH-XMMPIXPASA-N 2 0 614.740 5.260 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)[C@@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000104767718 571385875 /nfs/dbraw/zinc/38/58/75/571385875.db2.gz SWLDQINDYHXMNR-CMVGPNDKSA-N 2 0 624.734 6.634 40 0 KKABRP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[N@H+](C[C@@]34C[C@H]3C=CCCCC[NH+]3[C@H]41)CCCCC=CCC2 ZINC000253777117 572302020 /nfs/dbraw/zinc/30/20/20/572302020.db2.gz FUCSLKWLLSEMDQ-IXEJJNQASA-N 2 0 548.775 6.856 40 0 KKABRP C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)[C@@H]([NH+]6CCCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000097978900 717141935 /nfs/dbraw/zinc/14/19/35/717141935.db2.gz ZBERWBSQQIKWNH-PFGCYNCBSA-N 2 0 555.824 5.742 40 0 KKABRP c1[nH]c([C@@H]2CCC[NH2+]2)nc1-c1ccc2c(cc3n2[C@H](c2ccccc2)Oc2cc(-c4c[nH]c([C@@H]5CCC[NH2+]5)n4)ccc2-3)c1 ZINC000114814229 1069723444 /nfs/dbraw/zinc/72/34/44/1069723444.db2.gz CHIDGJPXDZNUSU-TVUFSCHNSA-N 2 0 567.697 6.877 40 0 KKABRP COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000585272931 1071027048 /nfs/dbraw/zinc/02/70/48/1071027048.db2.gz PKMCZOVVPRWIOM-UHFFFAOYSA-N 2 0 507.502 5.918 40 0 KKABRP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)CC1 ZINC000585280460 1071036369 /nfs/dbraw/zinc/03/63/69/1071036369.db2.gz NYFQHSLGPXDKTM-HHHXNRCGSA-N 2 0 507.502 5.654 40 0 KKABRP COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2cccc(OCCC[NH+]3CCCCC3)c2)CC1 ZINC000585281398 1071037624 /nfs/dbraw/zinc/03/76/24/1071037624.db2.gz ZOUKSCXUJCPXDH-UHFFFAOYSA-N 2 0 521.529 6.308 40 0 KKABRP CC1(C)Cc2c(sc3ncnc(NC4CC[NH+](Cc5cccc(OCC[NH+]6CCCCC6)c5)CC4)c23)CO1 ZINC000585295117 1071046971 /nfs/dbraw/zinc/04/69/71/1071046971.db2.gz MEXMLNVBUNMWLO-UHFFFAOYSA-N 2 0 535.758 5.484 40 0 KKABRP CC[C@@]12C=CC[N@@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[C@H](C(C)(F)F)C[NH+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC001529015162 1072923589 /nfs/dbraw/zinc/92/35/89/1072923589.db2.gz NMDYYWFGPIMTKO-SAWVZSLSSA-N 2 0 816.943 5.079 40 0 KKABRP C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1 ZINC000001714231 551690343 /nfs/dbraw/zinc/69/03/43/551690343.db2.gz BYMAGSVFNDZHAL-FZSIALSZSA-P 2 0 556.670 5.727 40 0 KKABRP COc1ccc2[nH+]c(C)cc(NCCCCCCCCCNc3cc(C)[nH+]c4ccc(OC)cc34)c2c1 ZINC000004416565 552459551 /nfs/dbraw/zinc/45/95/51/552459551.db2.gz SGXXUOLJJPFQKG-UHFFFAOYSA-N 2 0 500.687 7.672 40 0 KKABRP O=C(Nc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727071 552473012 /nfs/dbraw/zinc/47/30/12/552473012.db2.gz CXSYVUQGPSGTCV-RLQUZOAZSA-N 2 0 560.702 5.513 40 0 KKABRP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000004995239 552491656 /nfs/dbraw/zinc/49/16/56/552491656.db2.gz FUMCCVPXFNXOKW-FKIFGHFESA-N 2 0 627.826 5.752 40 0 KKABRP CCOC(=O)[C@@](CCCC[C@@](C[NH+](CC)CC)(C(=O)OCC)c1ccccc1)(C[NH+](CC)CC)c1ccccc1 ZINC000005080433 552493286 /nfs/dbraw/zinc/49/32/86/552493286.db2.gz CUDDDEFGANBCQI-HEVIKAOCSA-N 2 0 552.800 6.233 40 0 KKABRP C[NH+](C)C[C@H](c1ccc(O)c(Cc2cc([C@@H](C[NH+](C)C)C3(O)CCCCC3)ccc2O)c1)C1(O)CCCCC1 ZINC000077287269 553659158 /nfs/dbraw/zinc/65/91/58/553659158.db2.gz FBAYPDCBRZOERJ-FQLXRVMXSA-N 2 0 538.773 5.369 40 0 in-vitro KKABRP c1ccc(-c2c(C[NH+]3CCN(c4ccccc4)CC3)c3ccccn3c2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000095763076 553713243 /nfs/dbraw/zinc/71/32/43/553713243.db2.gz FTBAFQHFYPBQJB-UHFFFAOYSA-N 2 0 541.743 6.251 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@H]5C2)OCO4)CC[NH+]1C ZINC000042804015 554296286 /nfs/dbraw/zinc/29/62/86/554296286.db2.gz YVPXVXANRNDGTA-VMPREFPWSA-N 2 0 606.719 6.874 40 0 in-vivo KKABRP Cc1c2[nH]c(c1C)[C@@H]1CCC[C@@H](C1)C1=[NH+]/C(=C\c3[nH]c(c(C)c3C)[C@H]3CCC[C@@H](C3)C3=[NH+]/C(=C\2)C(C)=C3C)C(C)=C1C ZINC000100661007 554438458 /nfs/dbraw/zinc/43/84/58/554438458.db2.gz JUZXKQVXKIHAQB-AUPSYACJSA-N 2 0 560.830 10.102 40 0 KKABRP c1ccc([NH+]=C(NCCNC(=[NH+]c2ccccc2)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 ZINC000103822627 555482833 /nfs/dbraw/zinc/48/28/33/555482833.db2.gz GKPZIJDDSQCYOI-UHFFFAOYSA-N 2 0 598.794 9.224 40 0 KKABRP CCOC(=O)[C@@](CCCC[C@](C[NH+](CC)CC)(C(=O)OCC)c1ccccc1)(C[NH+](CC)CC)c1ccccc1 ZINC000104108253 571374025 /nfs/dbraw/zinc/37/40/25/571374025.db2.gz CUDDDEFGANBCQI-AQOUDTPCSA-N 2 0 552.800 6.233 40 0 KKABRP COc1ccc2[nH]cc([C@@H]3[C@H]([NH2+]Cc4cccc(C[NH2+][C@H]5[C@H]6CC[C@H](C6)[C@H]5c5c[nH]c6ccc(OC)cc65)c4)[C@@H]4CC[C@H]3C4)c2c1 ZINC000104312655 571378913 /nfs/dbraw/zinc/37/89/13/571378913.db2.gz URXXLRJJRZBNJE-UJGYHOGFSA-N 2 0 614.834 8.010 40 0 KKABRP c1ccc(-c2cc(-c3ccccc3)[n+](-c3cccc(-[n+]4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c3)c(-c3ccccc3)c2)cc1 ZINC000150346580 571460642 /nfs/dbraw/zinc/46/06/42/571460642.db2.gz NVPBDTJKECKSHB-UHFFFAOYSA-N 2 0 690.890 12.242 40 0 KKABRP C[C@H]1C[NH+]=C(c2ccc(NC(=O)Nc3cc(C(=O)Nc4ccc(C5=[NH+]C[C@H](C)N5)cc4)ccc3C(=O)Nc3ccc(C4=[NH+]C[C@H](C)N4)cc3)cc2)N1 ZINC000150486300 571516405 /nfs/dbraw/zinc/51/64/05/571516405.db2.gz FTORKBHJPPBWSE-HJOGWXRNSA-N 3 0 696.816 5.050 40 0 KKABRP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2cccc(OCCC[NH+]3CCCCC3)c2)CC1 ZINC000585279514 1071038417 /nfs/dbraw/zinc/03/84/17/1071038417.db2.gz CZFHGKFKOONZLD-MUUNZHRXSA-N 2 0 521.529 6.044 40 0 KKABRP CCCc1nc2sc(C)c(C)c2c(NC2CC[NH+](Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)n1 ZINC000585295386 1071044556 /nfs/dbraw/zinc/04/45/56/1071044556.db2.gz XNUUXPNQLTWBAA-UHFFFAOYSA-N 2 0 507.748 5.812 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)C5C2)OCO4)CC[NH+]1C ZINC001560409998 1073195770 /nfs/dbraw/zinc/19/57/70/1073195770.db2.gz GPESGMFRYLJMRY-LJAQVGFWSA-N 2 0 605.711 6.713 40 0 KKABRP Cc1cc(N)c2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1 ZINC000004428370 552460866 /nfs/dbraw/zinc/46/08/66/552460866.db2.gz WEZNVJMYBLKULU-UHFFFAOYSA-N 2 0 512.658 6.262 40 0 KKABRP CCC[NH+](CCC)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCC[NH+](CCC)CCC)cc3c2c1 ZINC000005492647 552503262 /nfs/dbraw/zinc/50/32/62/552503262.db2.gz JJHKLVQGGXFIIM-UHFFFAOYSA-N 2 0 538.729 6.924 40 0 KKABRP [NH2+]=C(NCc1ccccc1)c1ccc(NC(=[NH2+])c2ccc(C(=[NH2+])Nc3ccc(C(=[NH2+])NCc4ccccc4)cc3)cc2)cc1 ZINC000008619320 553103257 /nfs/dbraw/zinc/10/32/57/553103257.db2.gz WJHPYXWUMIZNGI-UHFFFAOYSA-N 4 0 578.724 6.792 40 0 KKABRP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@H]3[NH+](C)CC2 ZINC000029483258 553845030 /nfs/dbraw/zinc/84/50/30/553845030.db2.gz NGZXDRGWBULKFA-WUFINQPMSA-N 2 0 594.708 6.556 40 0 biogenic,in-vitro KKABRP CC(C)(c1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1)c1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238862 554259696 /nfs/dbraw/zinc/25/96/96/554259696.db2.gz IHEJUTWKUITHCU-ACHIHNKUSA-N 2 0 554.731 5.072 40 0 KKABRP CC1(C)CC(NC(=O)Nc2ccc(Cc3ccc(NC(=O)NC4CC(C)(C)[NH2+]C(C)(C)C4)cc3)cc2)CC(C)(C)[NH2+]1 ZINC000105749582 571408340 /nfs/dbraw/zinc/40/83/40/571408340.db2.gz XIOHMQDMRRJTSB-UHFFFAOYSA-N 2 0 562.803 6.139 40 0 KKABRP CNC(=[NH2+])c1ccc(NC(=[NH2+])c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=[NH2+])Nc5ccc(C(=[NH2+])NC)cc5)cc4)cc3)cc2)cc1 ZINC000150366555 571464759 /nfs/dbraw/zinc/46/47/59/571464759.db2.gz LSTPKKSTIHPWAW-UHFFFAOYSA-N 4 0 664.774 6.156 40 0 KKABRP CC[NH+](CC)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2F)C[N@@H+]3Cc2ccccc2)o1 ZINC000257222776 572308545 /nfs/dbraw/zinc/30/85/45/572308545.db2.gz DUQWJSPAHOEWAS-STROYTFGSA-N 2 0 507.625 5.530 40 0 KKABRP COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CC[NH+]5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC000070455322 1069681441 /nfs/dbraw/zinc/68/14/41/1069681441.db2.gz AJPXZTKPPINUKN-CONSDPRKSA-N 2 0 610.751 6.459 40 0 endogenous,in-man KKABRP COc1cc(C[N@H+](CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270895 1071017930 /nfs/dbraw/zinc/01/79/30/1071017930.db2.gz CHBFCLFLKQRWSS-MUUNZHRXSA-N 2 0 559.751 5.159 40 0 KKABRP COc1cc(C[N@H+](CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272337 1071029355 /nfs/dbraw/zinc/02/93/55/1071029355.db2.gz KHBWWXGBQSBHBU-MHZLTWQESA-N 2 0 577.791 5.264 40 0 KKABRP CC(C)[NH+](CCOc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1)C(C)C ZINC000585274172 1071031762 /nfs/dbraw/zinc/03/17/62/1071031762.db2.gz XBPMHMGBDAQQAE-NDEPHWFRSA-N 2 0 523.545 6.287 40 0 KKABRP Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+](C(C)C)C(C)C)cc3)C2)cc(C)c1Cl ZINC000585272084 1071032476 /nfs/dbraw/zinc/03/24/76/1071032476.db2.gz LCGOTAURACHRIF-LJAQVGFWSA-N 2 0 503.127 5.860 40 0 KKABRP Cc1cc(NCCCCCCNc2cc(C)[n+](C)c3c(C)c(Cl)ccc23)c2ccc(Cl)c(C)c2[n+]1C ZINC000001663851 551688388 /nfs/dbraw/zinc/68/83/88/551688388.db2.gz IHXAYNWROXSRKR-UHFFFAOYSA-P 2 0 525.568 7.267 40 0 KKABRP C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1 ZINC000001714228 551690309 /nfs/dbraw/zinc/69/03/09/551690309.db2.gz QMFLTJNGYBBDND-UHFFFAOYSA-P 2 0 530.632 5.327 40 0 KKABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCCCCCCCCCCOC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004537661 552464558 /nfs/dbraw/zinc/46/45/58/552464558.db2.gz KUJSEFUCMVUOLC-UHFFFAOYSA-N 2 0 698.902 7.602 40 0 KKABRP CC[n+]1ccc(Nc2ccc(/C=C\c3ccc4cc(Nc5cc[n+](CC)cc5)ccc4[n+]3CC)cc2)cc1 ZINC000004823442 552487850 /nfs/dbraw/zinc/48/78/50/552487850.db2.gz FPOPALOHFHHEDD-UHFFFAOYSA-P 3 0 502.686 6.420 40 0 KKABRP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000070669948 553599518 /nfs/dbraw/zinc/59/95/18/553599518.db2.gz JFOOZQIJNIJCOW-URLMMPGGSA-N 2 0 638.761 6.829 40 0 biogenic KKABRP C[NH+]1C[C@H](c2ccccc2)C(O)([C@]2(c3ccccc3)C[N@H+](C)C[C@H](c3ccccc3)C2=O)[C@@H](c2ccccc2)C1 ZINC000033838214 553974944 /nfs/dbraw/zinc/97/49/44/553974944.db2.gz MYEJTRVASCARKF-KCCSVVJASA-N 2 0 530.712 5.467 40 0 in-vitro KKABRP O=C(NCCCCCCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1 ZINC000100557017 554416573 /nfs/dbraw/zinc/41/65/73/554416573.db2.gz OJAFNMINBWXLEC-UHFFFAOYSA-N 2 0 614.834 6.523 40 0 KKABRP Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[NH2+]CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)cc1 ZINC000067665285 554533551 /nfs/dbraw/zinc/53/35/51/554533551.db2.gz VKTXNNYQYBNOJB-JIYSQGDMSA-N 2 0 670.753 6.557 40 0 in-vitro KKABRP Clc1ccc([NH+]=C(NCCNC(=[NH+]c2ccc(Cl)cc2)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 ZINC000150486404 571516331 /nfs/dbraw/zinc/51/63/31/571516331.db2.gz HYKROTLCAAUUIE-UHFFFAOYSA-N 2 0 667.684 10.531 40 0 KKABRP CN1c2ccccc2C(C)(C)C1=CC=CC=CC1=[N+](CCCCCC(=O)NCCCCCC[NH3+])c2ccccc2C1(C)C ZINC000205998331 571572316 /nfs/dbraw/zinc/57/23/16/571572316.db2.gz VCFBDKQMAWGPFQ-UHFFFAOYSA-O 2 0 581.869 7.682 40 0 KKABRP