smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)c2cccc([PH+](C3CCCCC3)C3CCCCC3)c2O[C@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@H]21 ZINC000100033086 554187340 /nfs/dbraw/zinc/18/73/40/554187340.db2.gz OFIYIILYWDAQSK-PZSMLTKBSA-N 2 2 604.840 11.715 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000102612534 554982008 /nfs/dbraw/zinc/98/20/08/554982008.db2.gz PLJYLPMXUHKYDP-BHBYDHKZSA-N 2 2 567.218 5.981 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000102612534 554982009 /nfs/dbraw/zinc/98/20/09/554982009.db2.gz PLJYLPMXUHKYDP-BHBYDHKZSA-N 2 2 567.218 5.981 10 0 KKAELP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102678525 555004808 /nfs/dbraw/zinc/00/48/08/555004808.db2.gz NXWIKIVGCVHVCY-UHFFFAOYSA-N 2 2 562.636 5.722 10 0 KKAELP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102678525 555004811 /nfs/dbraw/zinc/00/48/11/555004811.db2.gz NXWIKIVGCVHVCY-UHFFFAOYSA-N 2 2 562.636 5.722 10 0 KKAELP COc1cccc(NC(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000102711799 555016982 /nfs/dbraw/zinc/01/69/82/555016982.db2.gz LTNAFZNKPMMSBZ-QVWWMRLHSA-N 2 2 556.726 5.233 10 0 KKAELP COc1cccc(NC(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000102711799 555016984 /nfs/dbraw/zinc/01/69/84/555016984.db2.gz LTNAFZNKPMMSBZ-QVWWMRLHSA-N 2 2 556.726 5.233 10 0 KKAELP Cc1cc(Nc2ccccc2C(=O)OCC[NH+]2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2[nH+]1 ZINC000033865157 562037730 /nfs/dbraw/zinc/03/77/30/562037730.db2.gz CZYHKIBSWVAMQG-UHFFFAOYSA-N 2 2 501.030 5.919 10 0 KKAELP O=C(c1ccc(-c2c[nH+]c3c(c2)N(Cc2cc(F)ccc2F)CCN3)cc1)N1CCC[C@H]1C[NH+]1CCCC1 ZINC000043176689 562646638 /nfs/dbraw/zinc/64/66/38/562646638.db2.gz LKABTZYAIGODEL-SANMLTNESA-N 2 2 517.624 5.159 10 0 KKAELP COC(=O)[C@@](CCC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(Br)cc1)C(C)C ZINC000040879517 562082452 /nfs/dbraw/zinc/08/24/52/562082452.db2.gz DUAKQKCVTZFHSD-AREMUKBSSA-N 2 2 500.481 5.737 10 0 KKAELP COC(=O)[C@@](CCC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(Br)cc1)C(C)C ZINC000040879517 562082453 /nfs/dbraw/zinc/08/24/53/562082453.db2.gz DUAKQKCVTZFHSD-AREMUKBSSA-N 2 2 500.481 5.737 10 0 KKAELP CC[NH+]1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)[nH+]c(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1 ZINC000136212976 562831131 /nfs/dbraw/zinc/83/11/31/562831131.db2.gz CXXTWUWDVIYTID-UHFFFAOYSA-N 2 2 571.579 5.238 10 0 KKAELP Ic1ccccc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000019362699 553613677 /nfs/dbraw/zinc/61/36/77/553613677.db2.gz WSLTYZVXORBNLB-RRPNLBNLSA-N 2 2 508.447 5.676 10 0 KKAELP CC[C@H](C1=[NH+]c2cc(Cl)ccc2CN1Cc1ccccc1)N(CCC[NH+](C)C)C(=O)c1ccc(Br)cc1 ZINC000100031220 554185701 /nfs/dbraw/zinc/18/57/01/554185701.db2.gz XNGNNAPGNJEQBE-MUUNZHRXSA-N 2 2 581.986 7.021 10 0 KKAELP Cc1cccc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012242744 553354776 /nfs/dbraw/zinc/35/47/76/553354776.db2.gz ADFCBDUVKKCZJW-WNCULLNHSA-N 2 2 516.652 5.654 10 0 KKAELP Cc1cccc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012242744 553354778 /nfs/dbraw/zinc/35/47/78/553354778.db2.gz ADFCBDUVKKCZJW-WNCULLNHSA-N 2 2 516.652 5.654 10 0 KKAELP O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](CCCn2c3ccccc3n(CCC[NH+]3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c2=O)CC1 ZINC000077285646 553658153 /nfs/dbraw/zinc/65/81/53/553658153.db2.gz KKGRTVZPTBEQCV-UHFFFAOYSA-N 2 2 717.702 5.850 10 0 in-vitro KKAELP CC1(C)c2cccc([PH+](C3CCCCC3)C3CCCCC3)c2O[C@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@@H]21 ZINC000100033082 554187116 /nfs/dbraw/zinc/18/71/16/554187116.db2.gz OFIYIILYWDAQSK-DYKQPOOOSA-N 2 2 604.840 11.715 10 0 KKAELP C[C@H](CN1CC[NH+](C[C@H](C)Nc2cc[nH+]c3cc(Cl)ccc23)CC1)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000023476984 561762394 /nfs/dbraw/zinc/76/23/94/561762394.db2.gz FIERVDLXKNFTPK-BGYRXZFFSA-N 3 2 523.512 6.008 10 0 KKAELP C[C@H](C[NH+]1CCN(C[C@H](C)Nc2cc[nH+]c3cc(Cl)ccc23)CC1)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000023476984 561762397 /nfs/dbraw/zinc/76/23/97/561762397.db2.gz FIERVDLXKNFTPK-BGYRXZFFSA-N 3 2 523.512 6.008 10 0 KKAELP Cc1ccccc1NC(=O)CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101890011 554846539 /nfs/dbraw/zinc/84/65/39/554846539.db2.gz DCGQMTOPCNVCDD-SETSBSEESA-N 2 2 565.684 5.840 10 0 KKAELP Cc1ccccc1NC(=O)CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101890011 554846541 /nfs/dbraw/zinc/84/65/41/554846541.db2.gz DCGQMTOPCNVCDD-SETSBSEESA-N 2 2 565.684 5.840 10 0 KKAELP C[C@H](CN1CC[NH+](C[C@@H](C)Nc2cc[nH+]c3cc(Cl)ccc23)CC1)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000022589959 561759402 /nfs/dbraw/zinc/75/94/02/561759402.db2.gz FIERVDLXKNFTPK-WOJBJXKFSA-N 3 2 523.512 6.008 10 0 KKAELP CC1(C)c2cccc([PH+](C3CCCCC3)C3CCCCC3)c2O[C@@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@H]21 ZINC000100033088 554187419 /nfs/dbraw/zinc/18/74/19/554187419.db2.gz OFIYIILYWDAQSK-GOJCVTOHSA-N 2 2 604.840 11.715 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000102649297 554994763 /nfs/dbraw/zinc/99/47/63/554994763.db2.gz PAJQUCMNMQNDPR-LITSAYRRSA-N 2 2 547.143 5.780 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000102649297 554994765 /nfs/dbraw/zinc/99/47/65/554994765.db2.gz PAJQUCMNMQNDPR-LITSAYRRSA-N 2 2 547.143 5.780 10 0 KKAELP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1F ZINC000102660833 555000564 /nfs/dbraw/zinc/00/05/64/555000564.db2.gz WWCLDSZWAANWKS-FREGXXQWSA-N 2 2 583.674 5.349 10 0 KKAELP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1F ZINC000102660833 555000568 /nfs/dbraw/zinc/00/05/68/555000568.db2.gz WWCLDSZWAANWKS-FREGXXQWSA-N 2 2 583.674 5.349 10 0 KKAELP CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC(C)(C)C[NH+](C)C)cc1 ZINC000028823388 561967899 /nfs/dbraw/zinc/96/78/99/561967899.db2.gz VCXGGLZDPBCQCB-UHFFFAOYSA-N 2 2 547.788 7.105 10 0 KKAELP C[NH2+]CCCn1c2cc(C(=O)N(CCC(C)C)CCC(C)C)ccc2[nH+]c1Nc1ccc(C(C)=O)cc1 ZINC000028823372 561967955 /nfs/dbraw/zinc/96/79/55/561967955.db2.gz LEMPWTQZVYYTGD-UHFFFAOYSA-N 2 2 505.707 6.126 10 0 KKAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH]c[nH+]3)C[C@@H](c3ccc(C(C)C)cc3)N21 ZINC000067879314 554534539 /nfs/dbraw/zinc/53/45/39/554534539.db2.gz QZJLEKMYVQZXLE-LPWOILPXSA-N 2 2 511.670 5.191 10 0 biogenic KKAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH+]c[nH]3)C[C@@H](c3ccc(C(C)C)cc3)N21 ZINC000067879314 554534544 /nfs/dbraw/zinc/53/45/44/554534544.db2.gz QZJLEKMYVQZXLE-LPWOILPXSA-N 2 2 511.670 5.191 10 0 biogenic KKAELP COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC[NH+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013693 /nfs/dbraw/zinc/01/36/93/555013693.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 2 2 580.144 5.842 10 0 KKAELP COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC[NH+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013696 /nfs/dbraw/zinc/01/36/96/555013696.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 2 2 580.144 5.842 10 0 KKAELP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013699 /nfs/dbraw/zinc/01/36/99/555013699.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 2 2 580.144 5.842 10 0 KKAELP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013700 /nfs/dbraw/zinc/01/37/00/555013700.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 2 2 580.144 5.842 10 0 KKAELP COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC[NH+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017055 /nfs/dbraw/zinc/01/70/55/555017055.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 2 2 568.202 6.083 10 0 KKAELP COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC[NH+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017058 /nfs/dbraw/zinc/01/70/58/555017058.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 2 2 568.202 6.083 10 0 KKAELP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017060 /nfs/dbraw/zinc/01/70/60/555017060.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 2 2 568.202 6.083 10 0 KKAELP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017063 /nfs/dbraw/zinc/01/70/63/555017063.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 2 2 568.202 6.083 10 0 KKAELP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876307 553701075 /nfs/dbraw/zinc/70/10/75/553701075.db2.gz FXCYIXRJYJMQLN-UHFFFAOYSA-N 2 2 518.279 5.155 10 0 KKAELP CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCCCC2)cc1 ZINC000003940094 561689196 /nfs/dbraw/zinc/68/91/96/561689196.db2.gz CXGYZUHRSDOJIS-UHFFFAOYSA-N 2 2 559.799 7.393 10 0 KKAELP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)[NH+](C)CC4)cc1OC ZINC000004098008 561693792 /nfs/dbraw/zinc/69/37/92/561693792.db2.gz UEKRHVIBSZVFQN-KYJUHHDHSA-N 2 2 726.867 7.072 10 0 in-vitro KKAELP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)[NH+](C)CC4)cc1OC ZINC000004098008 561693794 /nfs/dbraw/zinc/69/37/94/561693794.db2.gz UEKRHVIBSZVFQN-KYJUHHDHSA-N 2 2 726.867 7.072 10 0 in-vitro KKAELP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)[N@H+](C)CC4)cc1OC ZINC000004098008 561693797 /nfs/dbraw/zinc/69/37/97/561693797.db2.gz UEKRHVIBSZVFQN-KYJUHHDHSA-N 2 2 726.867 7.072 10 0 in-vitro KKAELP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)[N@@H+](C)CC4)cc1OC ZINC000004098008 561693798 /nfs/dbraw/zinc/69/37/98/561693798.db2.gz UEKRHVIBSZVFQN-KYJUHHDHSA-N 2 2 726.867 7.072 10 0 in-vitro KKAELP Ic1ccccc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000040664326 554287698 /nfs/dbraw/zinc/28/76/98/554287698.db2.gz WSLTYZVXORBNLB-SVBPBHIXSA-N 2 2 508.447 5.676 10 0 in-vitro KKAELP CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCOCC2)cc1 ZINC000028823384 561967928 /nfs/dbraw/zinc/96/79/28/561967928.db2.gz CQBSEUYZWAARJD-UHFFFAOYSA-N 2 2 561.771 6.239 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000299767132 572135383 /nfs/dbraw/zinc/13/53/83/572135383.db2.gz FNTBZGLBJXTDJT-RBJSKKJNSA-N 2 2 548.131 5.175 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000299767132 572135384 /nfs/dbraw/zinc/13/53/84/572135384.db2.gz FNTBZGLBJXTDJT-RBJSKKJNSA-N 2 2 548.131 5.175 10 0 KKAELP O=C(OCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1cc[nH+]c2cc(OC(F)(F)F)ccc12 ZINC000095696494 562788531 /nfs/dbraw/zinc/78/85/31/562788531.db2.gz JMCFDHMGNJAITC-UHFFFAOYSA-N 2 2 604.551 6.875 10 0 KKAELP COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102687925 555007280 /nfs/dbraw/zinc/00/72/80/555007280.db2.gz GIELLMUHPWLKQJ-SUYBVONHSA-N 2 2 580.695 6.146 10 0 KKAELP COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102687925 555007282 /nfs/dbraw/zinc/00/72/82/555007282.db2.gz GIELLMUHPWLKQJ-SUYBVONHSA-N 2 2 580.695 6.146 10 0 KKAELP CSCC[C@@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1ccccc1C)C(=O)OCc1ccccc1 ZINC000072109260 562721547 /nfs/dbraw/zinc/72/15/47/562721547.db2.gz UIOVGRXEBWMUQT-GDLZYMKVSA-N 2 2 542.705 5.270 10 0 KKAELP CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010314026 553332451 /nfs/dbraw/zinc/33/24/51/553332451.db2.gz ZZLAVZBEZFVBAA-UHFFFAOYSA-N 2 2 513.263 6.110 10 0 KKAELP Ic1ccccc1C[NH2+][C@@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000019362700 553613640 /nfs/dbraw/zinc/61/36/40/553613640.db2.gz WSLTYZVXORBNLB-SXOMAYOGSA-N 2 2 508.447 5.676 10 0 KKAELP COc1cc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000102414834 554924605 /nfs/dbraw/zinc/92/46/05/554924605.db2.gz GQBDHZPQPDJXLA-BKMJKUGQSA-N 2 2 592.703 5.371 10 0 KKAELP COc1cc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000102414834 554924606 /nfs/dbraw/zinc/92/46/06/554924606.db2.gz GQBDHZPQPDJXLA-BKMJKUGQSA-N 2 2 592.703 5.371 10 0 KKAELP CC[NH+]1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3)n2)CC1 ZINC000103194275 555334358 /nfs/dbraw/zinc/33/43/58/555334358.db2.gz OEXHZKQFTWKIBM-UHFFFAOYSA-N 2 2 627.258 6.112 10 0 KKAELP CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCCC2)cc1 ZINC000028823379 561967945 /nfs/dbraw/zinc/96/79/45/561967945.db2.gz MXFCYHIAZRQENU-UHFFFAOYSA-N 2 2 545.772 7.003 10 0 KKAELP COC(=O)[C@](CCC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(Br)cc1)C(C)C ZINC000040879514 562082447 /nfs/dbraw/zinc/08/24/47/562082447.db2.gz DUAKQKCVTZFHSD-SANMLTNESA-N 2 2 500.481 5.737 10 0 KKAELP COC(=O)[C@](CCC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(Br)cc1)C(C)C ZINC000040879514 562082448 /nfs/dbraw/zinc/08/24/48/562082448.db2.gz DUAKQKCVTZFHSD-SANMLTNESA-N 2 2 500.481 5.737 10 0 KKAELP CN(C)c1nc(N[C@H]2CC[C@@H]([NH2+]CCc3ccc(Br)cc3OC(F)(F)F)CC2)[nH+]c2ccccc21 ZINC000254286802 572302233 /nfs/dbraw/zinc/30/22/33/572302233.db2.gz FWKVXHBRMCTKHZ-KDURUIRLSA-N 2 2 552.439 5.912 10 0 in-vitro KKAELP Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH+](Cc2cncc(C[NH+]3CCC(=C4c5ccc(Cl)cc5CCc5cccnc54)CC3)c2)CC1 ZINC000077287154 553658800 /nfs/dbraw/zinc/65/88/00/553658800.db2.gz QMAUPLJMOVSLAU-UHFFFAOYSA-N 2 2 724.780 9.571 10 0 in-vitro KKAELP CC[C@@H](C1=[NH+]c2cc(Cl)ccc2CN1Cc1ccccc1)N(CCC[NH+](C)C)C(=O)c1ccc(Br)cc1 ZINC000100031215 554185694 /nfs/dbraw/zinc/18/56/94/554185694.db2.gz XNGNNAPGNJEQBE-NDEPHWFRSA-N 2 2 581.986 7.021 10 0 KKAELP CC1(C)c2cccc([PH+](C3CCCCC3)C3CCCCC3)c2O[C@@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@@H]21 ZINC000100033084 554187098 /nfs/dbraw/zinc/18/70/98/554187098.db2.gz OFIYIILYWDAQSK-WNOXWKSXSA-N 2 2 604.840 11.715 10 0 KKAELP COc1cccc(CCNC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102463105 554935497 /nfs/dbraw/zinc/93/54/97/554935497.db2.gz MWOTZZIZMXBAEA-ABYGYWHVSA-N 2 2 560.705 5.074 10 0 KKAELP COc1cccc(CCNC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102463105 554935498 /nfs/dbraw/zinc/93/54/98/554935498.db2.gz MWOTZZIZMXBAEA-ABYGYWHVSA-N 2 2 560.705 5.074 10 0 KKAELP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CC[N@@H+](C)[C@@H]3C2 ZINC000085541288 560071584 /nfs/dbraw/zinc/07/15/84/560071584.db2.gz XZAXGQMTBGFTFE-RRPNLBNLSA-N 2 2 562.666 6.909 10 0 biogenic,in-vitro KKAELP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CC[N@H+](C)[C@@H]3C2 ZINC000085541288 560071586 /nfs/dbraw/zinc/07/15/86/560071586.db2.gz XZAXGQMTBGFTFE-RRPNLBNLSA-N 2 2 562.666 6.909 10 0 biogenic,in-vitro KKAELP O=C(c1ccc(CSc2nc(Cl)cc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150408913 571481198 /nfs/dbraw/zinc/48/11/98/571481198.db2.gz GVWFDGRHQOPANR-UHFFFAOYSA-N 2 2 689.329 7.292 10 0 KKAELP CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+](C)C)cc1 ZINC000028823373 561967908 /nfs/dbraw/zinc/96/79/08/561967908.db2.gz BWZVMTWXWOGOSN-UHFFFAOYSA-N 2 2 519.734 6.469 10 0 KKAELP C[NH+]1CCC[C@H]1Cc1cn([C@H](CS(=O)(=O)c2ccccc2)c2ccc3[nH]cc(C[C@H]4CCC[N@H+]4C)c3c2)c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc12 ZINC000224277683 571512071 /nfs/dbraw/zinc/51/20/71/571512071.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 2 2 761.026 7.904 10 0 KKAELP C[NH+]1CCC[C@H]1Cc1cn([C@H](CS(=O)(=O)c2ccccc2)c2ccc3[nH]cc(C[C@H]4CCC[N@@H+]4C)c3c2)c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc12 ZINC000224277683 571512073 /nfs/dbraw/zinc/51/20/73/571512073.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 2 2 761.026 7.904 10 0 KKAELP C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc([C@@H](CS(=O)(=O)c3ccccc3)n3cc(C[C@@H]4CCC[N@@H+]4C)c4cc(/C=C/S(=O)(=O)c5ccccc5)ccc43)cc12 ZINC000224277683 571512076 /nfs/dbraw/zinc/51/20/76/571512076.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 2 2 761.026 7.904 10 0 KKAELP C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc([C@@H](CS(=O)(=O)c3ccccc3)n3cc(C[C@@H]4CCC[N@H+]4C)c4cc(/C=C/S(=O)(=O)c5ccccc5)ccc43)cc12 ZINC000224277683 571512078 /nfs/dbraw/zinc/51/20/78/571512078.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 2 2 761.026 7.904 10 0 KKAELP C[C@@H](CN1CC[NH+](C[C@H](C)Nc2cc[nH+]c3cc(Cl)ccc23)CC1)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000022589966 561759492 /nfs/dbraw/zinc/75/94/92/561759492.db2.gz FIERVDLXKNFTPK-PMACEKPBSA-N 3 2 523.512 6.008 10 0 KKAELP COCCCOc1cc[nH+]c(CSc2nc3ccccc3n2Cc2[nH+]ccc(OCCCOC)c2C)c1C ZINC000059025052 554371775 /nfs/dbraw/zinc/37/17/75/554371775.db2.gz YULGRACUPORTPS-UHFFFAOYSA-N 2 2 536.698 5.614 10 0 in-vitro KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000101761321 554836931 /nfs/dbraw/zinc/83/69/31/554836931.db2.gz AAHYALIDBCETTH-XDFJSJKPSA-N 2 2 552.763 5.616 10 0 KKAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000101761321 554836934 /nfs/dbraw/zinc/83/69/34/554836934.db2.gz AAHYALIDBCETTH-XDFJSJKPSA-N 2 2 552.763 5.616 10 0 KKAELP CC[NH+](CC)CCCn1c2cc(C(=O)N(CCC(C)C)CCC(C)C)ccc2[nH+]c1Nc1ccc(C(C)=O)cc1 ZINC000028823376 561967923 /nfs/dbraw/zinc/96/79/23/561967923.db2.gz HJJMDAYXJYQISQ-UHFFFAOYSA-N 2 2 547.788 7.249 10 0 KKAELP CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCC[NH3+])cc1 ZINC000028823370 561967986 /nfs/dbraw/zinc/96/79/86/561967986.db2.gz SCGVKWPQKGJVFO-UHFFFAOYSA-N 2 2 505.707 6.256 10 0 KKAELP