smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(Nc4ccccc4)=[NH+]C)cc3)cc2)cc1 ZINC000004722970 552472785 /nfs/dbraw/zinc/47/27/85/552472785.db2.gz CYQJLQDNYFNENI-UHFFFAOYSA-N 2 0 580.692 6.787 40 30 KKEBRP C/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]\C)N(C)C4CCCCC4)cc3)cc2)cc1)N(C)C1CCCCC1 ZINC000004758855 552476492 /nfs/dbraw/zinc/47/64/92/552476492.db2.gz HWBSLSQSBALAEA-MBIPSJRMSA-N 2 0 620.842 7.473 40 30 KKEBRP C[NH+](CC(/C=C/C[N@@H+](C)Cc1cccc2ccccc21)=C/C#CC(C)(C)C)Cc1cccc2ccccc21 ZINC000077313330 553664535 /nfs/dbraw/zinc/66/45/35/553664535.db2.gz YZZQDUPUWRZTLM-YQGGXCSUSA-N 2 0 500.730 8.089 40 30 in-vitro KKEBRP C(=[NH+]/CCCCCC/[NH+]=C\c1ccc(OCc2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000104063756 571372053 /nfs/dbraw/zinc/37/20/53/571372053.db2.gz LGPAXLCSXJNFEC-ZFWLRSFOSA-N 2 0 504.674 7.943 40 30 KKEBRP CC/[NH+]=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/CC)N(CC)CC)cc3)cc2)cc1)N(CC)CC ZINC000104392207 571379956 /nfs/dbraw/zinc/37/99/56/571379956.db2.gz XDLLAQPSOYARII-XGHKFRFXSA-N 2 0 568.766 6.408 40 30 KKEBRP C/[NH+]=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/C)N(C)C4CCCCC4)cc3)cc2)cc1)N(C)C1CCCCC1 ZINC000104391258 571380024 /nfs/dbraw/zinc/38/00/24/571380024.db2.gz HWBSLSQSBALAEA-OVTCTGMWSA-N 2 0 620.842 7.473 40 30 KKEBRP C=CCc1cc([C@H](CC)[C@H](CC)c2ccc(OCC[NH+](CC)CC)c(CC=C)c2)ccc1OCC[NH+](CC)CC ZINC000017314567 553593132 /nfs/dbraw/zinc/59/31/32/553593132.db2.gz HRFCPILUNNNYBK-AQOUDTPCSA-N 2 0 548.856 8.272 40 30 KKEBRP C=C(Br)Cc1cc(-c2cc(CC(=C)Br)c(O)c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1O ZINC000098174857 554176862 /nfs/dbraw/zinc/17/68/62/554176862.db2.gz ONPWJGBNESHRBZ-UHFFFAOYSA-N 2 0 594.432 7.351 40 30 KKEBRP C[NH+](C)CCCSc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2SCCC[NH+](C)C)=C(Cl)C1=O ZINC000104354795 571379444 /nfs/dbraw/zinc/37/94/44/571379444.db2.gz APNBWCRIWGVOGO-UHFFFAOYSA-N 2 0 593.646 6.351 40 30 KKEBRP CCOC(=O)c1ccc(NC(CCC(C#N)(C#N)CCC(Nc2ccc(C(=O)OCC)cc2)=[NH+]C(C)(C)C)=[NH+]C(C)(C)C)cc1 ZINC000005648900 552505997 /nfs/dbraw/zinc/50/59/97/552505997.db2.gz BXEPBUPUNUBFBK-UHFFFAOYSA-N 2 0 614.791 7.170 40 30 KKEBRP C=CCc1cc(/C(CC)=C(/CC)c2ccc(OCC[NH+](CC)CC)c(CC=C)c2)ccc1OCC[NH+](CC)CC ZINC000017314561 553593044 /nfs/dbraw/zinc/59/30/44/553593044.db2.gz UTHYNEZJAOCRKI-YHZPTAEISA-N 2 0 546.840 8.316 40 30 KKEBRP CN/C(=[NH+]\C1CCCCC1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(NC)=[NH+]/C4CCCCC4)cc3)cc2)cc1 ZINC000004758071 552476234 /nfs/dbraw/zinc/47/62/34/552476234.db2.gz OKPUIEJWTFEUBK-UHFFFAOYSA-N 2 0 592.788 6.789 40 30 KKEBRP c1ccc(CN=C(Nc2ccc(C3=[NH+]CCN3)cc2)c2cccc(C(=NCc3ccccc3)Nc3ccc(C4=[NH+]CCN4)cc3)c2)cc1 ZINC000008613738 553101744 /nfs/dbraw/zinc/10/17/44/553101744.db2.gz QJAPKNILXXIWOG-UHFFFAOYSA-N 2 0 630.800 6.122 40 30 KKEBRP C/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/C)N4CCCC4)cc3)cc2)cc1)N1CCCC1 ZINC000008622608 553103352 /nfs/dbraw/zinc/10/33/52/553103352.db2.gz GCXWXXXLACLNCJ-HKQZHLORSA-N 2 0 536.680 5.136 40 30 KKEBRP CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC[NH3+])OC(=O)CCC[NH3+] ZINC000043938935 554300187 /nfs/dbraw/zinc/30/01/87/554300187.db2.gz OSLMXGBSPJOKDQ-SANMLTNESA-N 2 0 528.775 5.724 40 30 KKEBRP C=CCc1cc([C@H](CC)[C@@H](CC)c2ccc(OCC[NH+](CC)CC)c(CC=C)c2)ccc1OCC[NH+](CC)CC ZINC000004726334 552473000 /nfs/dbraw/zinc/47/30/00/552473000.db2.gz HRFCPILUNNNYBK-HEVIKAOCSA-N 2 0 548.856 8.272 40 30 KKEBRP C/[NH+]=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/C)N4CCCC4)cc3)cc2)cc1)N1CCCC1 ZINC000004803132 552486912 /nfs/dbraw/zinc/48/69/12/552486912.db2.gz GCXWXXXLACLNCJ-YIVISXGPSA-N 2 0 536.680 5.136 40 30 KKEBRP CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC[NH3+])OC(=O)CCC[NH3+] ZINC000043938937 554300284 /nfs/dbraw/zinc/30/02/84/554300284.db2.gz OSLMXGBSPJOKDQ-AREMUKBSSA-N 2 0 528.775 5.724 40 30 KKEBRP COc1ccc(C([NH2+]CCCCCCOP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc([S@@](C)=O)cc2)cc1 ZINC000168915606 571552925 /nfs/dbraw/zinc/55/29/25/571552925.db2.gz AEUCXPPPONCIRE-BRQCZXMFSA-N 2 0 681.880 8.176 40 30 KKEBRP CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](C)=O ZINC000059091065 554374916 /nfs/dbraw/zinc/37/49/16/554374916.db2.gz HXYJOBDSDIHKNA-AREMUKBSSA-N 2 0 570.528 6.162 40 30 KKEBRP CC/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/CC)N(CC)CC)cc3)c(Cl)c2)cc1)N(CC)CC ZINC000104392223 571379995 /nfs/dbraw/zinc/37/99/95/571379995.db2.gz QPZLVIDXSYOJDX-LXGSXQICSA-N 2 0 603.211 7.061 40 30 KKEBRP Cc1cc2sc(-c3ccc(N=Nc4ccc(-c5nc6cc(CSC(N(C)C)=[N+](C)C)c(C)cc6s5)cc4)cc3)nc2cc1CSC(N(C)C)=[N+](C)C ZINC000299888615 572141559 /nfs/dbraw/zinc/14/15/59/572141559.db2.gz QMKQNEXRGZFFKQ-UHFFFAOYSA-N 2 0 767.132 10.118 40 30 KKEBRP O=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cc2)cc1)c1ccc(Br)cc1 ZINC000097971300 1069691882 /nfs/dbraw/zinc/69/18/82/1069691882.db2.gz HIBINQITUAICGM-UHFFFAOYSA-N 2 0 552.266 5.219 40 30 KKEBRP CCCCCCCn1cc[nH+]c1NCCCCCCCCCCNc1[nH+]ccn1CCCCCCC ZINC000104272111 571378223 /nfs/dbraw/zinc/37/82/23/571378223.db2.gz LUXCEXHTJJVUQA-UHFFFAOYSA-N 2 0 500.820 8.665 40 30 KKEBRP CC/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/CC)N(CC)CC)cc3)cc2Cl)cc1)N(CC)CC ZINC000104392217 571379986 /nfs/dbraw/zinc/37/99/86/571379986.db2.gz QPZLVIDXSYOJDX-DZQKAPLYSA-N 2 0 603.211 7.061 40 30 KKEBRP CC/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]\CC)N(CC)CC)cc3)c(Cl)c2)cc1)N(CC)CC ZINC000104392212 571380040 /nfs/dbraw/zinc/38/00/40/571380040.db2.gz QPZLVIDXSYOJDX-NBTMAVPQSA-N 2 0 603.211 7.061 40 30 KKEBRP O=C(Nc1ccc(/[NH+]=C(/c2ccccc2)N2CCOCC2)cc1)c1ccc(C(=O)Nc2ccc(/[NH+]=C(/c3ccccc3)N3CCOCC3)cc2)cc1 ZINC000150487268 1071327450 /nfs/dbraw/zinc/32/74/50/1071327450.db2.gz NZPOFNQYHOIDIU-XRXZHQAKSA-N 2 0 692.820 7.012 40 30 KKEBRP C=CCc1cc([C@@H](CC)[C@H](CC)c2ccc(OCC[NH+](CC)CC)c(CC=C)c2)ccc1OCC[NH+](CC)CC ZINC000004726337 552473009 /nfs/dbraw/zinc/47/30/09/552473009.db2.gz HRFCPILUNNNYBK-KKLWWLSJSA-N 2 0 548.856 8.272 40 30 KKEBRP CCCC/[NH+]=C(\NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(NC)=[NH+]/CCCC)cc3)cc2)cc1 ZINC000004726706 552473032 /nfs/dbraw/zinc/47/30/32/552473032.db2.gz QONIBQQSNMXWNC-UHFFFAOYSA-N 2 0 540.712 5.723 40 30 KKEBRP CC(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=[NH+]C4CCCCC4)cc3)cc2)cc1)=[NH+]C1CCCCC1 ZINC000008622568 553103340 /nfs/dbraw/zinc/10/33/40/553103340.db2.gz UWRIROXUNAQDBB-UHFFFAOYSA-N 2 0 592.788 8.136 40 30 KKEBRP CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1[N+](C)=O ZINC000035164825 554038833 /nfs/dbraw/zinc/03/88/33/554038833.db2.gz XJZFPMKAXDRCSP-AREMUKBSSA-N 2 0 509.622 5.539 40 30 KKEBRP Clc1ccccc1C[N+]1(CC#Cc2ccc(C#CC[N+]3(Cc4ccccc4Cl)CCOCC3)cc2)CCOCC1 ZINC000108424242 571423671 /nfs/dbraw/zinc/42/36/71/571423671.db2.gz VWSGOKKTEQEHME-UHFFFAOYSA-N 2 0 575.580 5.791 40 30 KKEBRP C[NH+]=C(NCc1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(NCc4ccccc4)=[NH+]C)cc3)c(Cl)c2)cc1 ZINC000150367608 571465049 /nfs/dbraw/zinc/46/50/49/571465049.db2.gz ZQPAFBNMFADKAF-UHFFFAOYSA-N 2 0 643.191 7.177 40 30 KKEBRP COc1ccc(C([NH2+]CCCCCCOP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc([S@](C)=O)cc2)cc1 ZINC000168915708 571552947 /nfs/dbraw/zinc/55/29/47/571552947.db2.gz AEUCXPPPONCIRE-PRCKHXDNSA-N 2 0 681.880 8.176 40 30 KKEBRP CC(C)N/C(=[NH+]\C(C)C)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(NC(C)C)=[NH+]/C(C)C)cc3)cc2)cc1 ZINC000004743083 552474887 /nfs/dbraw/zinc/47/48/87/552474887.db2.gz DEXQENCHACGFQE-UHFFFAOYSA-N 2 0 568.766 6.497 40 30 KKEBRP CC[NH+](CC)CCOc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OCC[NH+](CC)CC)cc3)=C(Cl)C2=O)cc1 ZINC000104354746 571379434 /nfs/dbraw/zinc/37/94/34/571379434.db2.gz HWNRXODOPDUESX-UHFFFAOYSA-N 2 0 589.564 5.704 40 30 KKEBRP CC(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=[NH+]Cc4ccccc4)cc3)cc2)cc1)=[NH+]Cc1ccccc1 ZINC000004801943 552486795 /nfs/dbraw/zinc/48/67/95/552486795.db2.gz DADVVIPXPWDWHX-UHFFFAOYSA-N 2 0 608.746 7.871 40 30 KKEBRP C[n+]1cc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21 ZINC000029047404 561993320 /nfs/dbraw/zinc/99/33/20/561993320.db2.gz CTOLNXAGCUTHBW-UHFFFAOYSA-P 2 0 550.622 6.011 40 30 KKEBRP C/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/C)N(C)C4CCCCC4)cc3)cc2)cc1)N(C)C1CCCCC1 ZINC000104391252 571379974 /nfs/dbraw/zinc/37/99/74/571379974.db2.gz HWBSLSQSBALAEA-HYBDENCRSA-N 2 0 620.842 7.473 40 30 KKEBRP CC/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/CC)N(CC)CC)cc3)cc2)cc1)N(CC)CC ZINC000104392201 571379988 /nfs/dbraw/zinc/37/99/88/571379988.db2.gz XDLLAQPSOYARII-KDJHSEOYSA-N 2 0 568.766 6.408 40 30 KKEBRP C/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]\C)N4CCCC4)cc3)cc2)cc1)N1CCCC1 ZINC000104392837 571380133 /nfs/dbraw/zinc/38/01/33/571380133.db2.gz GCXWXXXLACLNCJ-BNRZXNFUSA-N 2 0 536.680 5.136 40 30 KKEBRP CN(C)C(=O)Oc1ccc2ccccc2c1C[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)Cc3c(OC(=O)N(C)C)ccc4ccccc43)cc2)cc1 ZINC000150384960 571468501 /nfs/dbraw/zinc/46/85/01/571468501.db2.gz ATHOLVOYPWZCOZ-UHFFFAOYSA-N 2 0 780.966 8.699 40 30 KKEBRP COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@H]3CC(C)C)[C@H](CC(C)C)C[NH+]1CC2 ZINC000100144829 554230069 /nfs/dbraw/zinc/23/00/69/554230069.db2.gz ROCDXPADLYVOGR-QOGFQRJYSA-N 2 0 630.874 7.149 40 30 KKEBRP COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@@H]3CC(C)C)[C@@H](CC(C)C)C[NH+]1CC2 ZINC000100144832 554230146 /nfs/dbraw/zinc/23/01/46/554230146.db2.gz ROCDXPADLYVOGR-VLLCJLIQSA-N 2 0 630.874 7.149 40 30 KKEBRP CN(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)([NH+](C)C)[NH+](C)C ZINC000201631223 571569310 /nfs/dbraw/zinc/56/93/10/571569310.db2.gz CXRUQQUTBBWWQF-UHFFFAOYSA-N 2 0 607.425 6.010 40 30 KKEBRP C=CCc1cc(/C(CC)=C(\CC)c2ccc(OCC[NH+](CC)CC)c(CC=C)c2)ccc1OCC[NH+](CC)CC ZINC000004726332 552473008 /nfs/dbraw/zinc/47/30/08/552473008.db2.gz UTHYNEZJAOCRKI-JEIPZWNWSA-N 2 0 546.840 8.316 40 30 KKEBRP CC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CC)c5)cc4)cc3)cc2)c1 ZINC000004945747 552490089 /nfs/dbraw/zinc/49/00/89/552490089.db2.gz GZSNFNKIKQAWLD-UHFFFAOYSA-P 2 0 614.706 5.695 40 30 KKEBRP COc1ccc(NC(CCN2CC[NH+](CCC(Nc3ccc(OC)cc3)=[NH+]C(C)(C)C)CC2)=[NH+]C(C)(C)C)cc1 ZINC000022861082 553762863 /nfs/dbraw/zinc/76/28/63/553762863.db2.gz ZVPRANHFJOEWFB-UHFFFAOYSA-N 3 0 550.792 5.638 40 30 KKEBRP C=C(Cl)Cc1cc(-c2cc(CC(=C)Cl)c(O)c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1O ZINC000039071761 554278630 /nfs/dbraw/zinc/27/86/30/554278630.db2.gz DUQYTZYTMKIUQE-UHFFFAOYSA-N 2 0 505.530 7.038 40 30 KKEBRP CCOC(=O)c1ccc(NC(CCC(C#N)(CCC(Nc2ccc(C(=O)OCC)cc2)=[NH+]C(C)(C)C)C(=O)OCC)=[NH+]C(C)(C)C)cc1 ZINC000150395985 571476307 /nfs/dbraw/zinc/47/63/07/571476307.db2.gz BWCSBXMOVPBOPE-UHFFFAOYSA-N 2 0 661.844 7.210 40 30 KKEBRP C(=[NH+]/CCCCCC/[NH+]=C/c1ccc(OCc2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000017819991 553599921 /nfs/dbraw/zinc/59/99/21/553599921.db2.gz LGPAXLCSXJNFEC-DKKRNIPZSA-N 2 0 504.674 7.943 40 30 KKEBRP CCCCCCCC[NH+]1CCN(c2cc[n+](C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1 ZINC000105416562 571404686 /nfs/dbraw/zinc/40/46/86/571404686.db2.gz YTEFGINNGCIMSG-UHFFFAOYSA-N 2 0 518.769 7.297 40 30 KKEBRP CCN(CC)/C(=[NH+]/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/[NH+]=C(/c4ccccc4)N(CC)CC)cc3)cc2)cc1)c1ccccc1 ZINC000150486988 571516544 /nfs/dbraw/zinc/51/65/44/571516544.db2.gz FLWHXPBZDCWMMQ-ZQAWYUPNSA-N 2 0 664.854 9.031 40 30 KKEBRP c1ccc(C(/C(=[NH+]/c2ccc(Cc3ccc(/[NH+]=C(/C(c4ccccc4)c4ccccc4)N4CC4)cc3)cc2)N2CC2)c2ccccc2)cc1 ZINC000004537191 552464403 /nfs/dbraw/zinc/46/44/03/552464403.db2.gz ZMQAGNTVNFAVCU-JWWXKWLGSA-N 2 0 636.843 9.633 40 30 KKEBRP C=CC[NH+](CC=C)CCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587258 553747580 /nfs/dbraw/zinc/74/75/80/553747580.db2.gz GXXNJZPZWBXJTE-UHFFFAOYSA-N 2 0 516.677 5.990 40 30 KKEBRP Cc1cc2sc(-c3ccc(/N=N/c4ccc(-c5nc6cc(CSC(N(C)C)=[N+](C)C)c(C)cc6s5)cc4)cc3)nc2cc1CSC(N(C)C)=[N+](C)C ZINC000097971481 553962652 /nfs/dbraw/zinc/96/26/52/553962652.db2.gz QMKQNEXRGZFFKQ-VGFSZAGXSA-N 2 0 767.132 10.118 40 30 in-vitro KKEBRP CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1[N+](C)=O ZINC000035164827 554038802 /nfs/dbraw/zinc/03/88/02/554038802.db2.gz XJZFPMKAXDRCSP-SANMLTNESA-N 2 0 509.622 5.539 40 30 KKEBRP c1ccc(C(/C(=[NH+]\c2ccc(Cc3ccc(/[NH+]=C(\C(c4ccccc4)c4ccccc4)N4CC4)cc3)cc2)N2CC2)c2ccccc2)cc1 ZINC000104337285 571379370 /nfs/dbraw/zinc/37/93/70/571379370.db2.gz ZMQAGNTVNFAVCU-NFAUJPPVSA-N 2 0 636.843 9.633 40 30 KKEBRP CC/[NH+]=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]\CC)N(CC)CC)cc3)cc2)cc1)N(CC)CC ZINC000104392198 571380026 /nfs/dbraw/zinc/38/00/26/571380026.db2.gz XDLLAQPSOYARII-QUTRQNJUSA-N 2 0 568.766 6.408 40 30 KKEBRP CC/[NH+]=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=[NH+]/CC)N(CC)CC)cc3)c(Cl)c2)cc1)N(CC)CC ZINC000104392228 571380030 /nfs/dbraw/zinc/38/00/30/571380030.db2.gz QPZLVIDXSYOJDX-AJBUFGIRSA-N 2 0 603.211 7.061 40 30 KKEBRP CNC(=[NH+]C)c1ccc(NC(=[NH+]C)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(Nc5ccc(C(NC)=[NH+]C)cc5)=[NH+]C)cc4)cc3)cc2)cc1 ZINC000150367464 571465058 /nfs/dbraw/zinc/46/50/58/571465058.db2.gz BHKMBABQTPOPSK-UHFFFAOYSA-N 4 0 720.882 5.978 40 30 KKEBRP C=CCC(Cc1ccccc1)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001871233 551719731 /nfs/dbraw/zinc/71/97/31/551719731.db2.gz CCSSKNAUFSIMLQ-UHFFFAOYSA-N 2 0 544.659 5.947 40 30 KKEBRP CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](C)=O ZINC000035164505 554037804 /nfs/dbraw/zinc/03/78/04/554037804.db2.gz HKTJLWAYEZTRPU-HHHXNRCGSA-N 2 0 505.659 5.708 40 30 KKEBRP CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](C)=O ZINC000059091066 554374841 /nfs/dbraw/zinc/37/48/41/554374841.db2.gz HXYJOBDSDIHKNA-SANMLTNESA-N 2 0 570.528 6.162 40 30 KKEBRP CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@H]([N+]5(C)CCCCC5)C(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1[NH+]1CCCCC1 ZINC000118914303 571443812 /nfs/dbraw/zinc/44/38/12/571443812.db2.gz BANAKMCCUGWTBY-MALYJANWSA-N 2 0 513.787 5.603 40 30 in-vitro KKEBRP CN(C)C(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=[NH+]c4ccccc4)N(C)C)cc3)cc2)cc1)=[NH+]c1ccccc1 ZINC000150367448 571465038 /nfs/dbraw/zinc/46/50/38/571465038.db2.gz FXKBJCAUTCVEEQ-UHFFFAOYSA-N 2 0 638.776 7.514 40 30 KKEBRP CCOC(=O)c1c2c(sc1/N=C/c1ccc(/C=N/c3sc4c(c3C(=O)OCC)CC(C)(C)[NH2+]C4(C)C)cc1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000150480533 571512151 /nfs/dbraw/zinc/51/21/51/571512151.db2.gz BKMSMNARIIBDNZ-RIOOQTRLSA-N 2 0 662.922 7.983 40 30 KKEBRP O=C(Nc1ccc(/[NH+]=C(\c2ccccc2)N2CCOCC2)cc1)c1ccc(C(=O)Nc2ccc(/[NH+]=C(/c3ccccc3)N3CCOCC3)cc2)cc1 ZINC000150487262 571516706 /nfs/dbraw/zinc/51/67/06/571516706.db2.gz NZPOFNQYHOIDIU-ZQAWYUPNSA-N 2 0 692.820 7.012 40 30 KKEBRP O=C(Nc1ccc(/[NH+]=C(\c2ccccc2)N2CCOCC2)cc1)c1ccc(C(=O)Nc2ccc(/[NH+]=C(\c3ccccc3)N3CCOCC3)cc2)cc1 ZINC000150487257 571516757 /nfs/dbraw/zinc/51/67/57/571516757.db2.gz NZPOFNQYHOIDIU-UUHCYPSGSA-N 2 0 692.820 7.012 40 30 KKEBRP CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](C)=O ZINC000035164507 554037758 /nfs/dbraw/zinc/03/77/58/554037758.db2.gz HKTJLWAYEZTRPU-MHZLTWQESA-N 2 0 505.659 5.708 40 30 KKEBRP COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@H]3CC(C)C)[C@@H](CC(C)C)C[NH+]1CC2 ZINC000100144826 554230128 /nfs/dbraw/zinc/23/01/28/554230128.db2.gz ROCDXPADLYVOGR-QAUFNDMSSA-N 2 0 630.874 7.149 40 30 KKEBRP