smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCn1cc[nH+]c1)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1 ZINC000001844026 1069730334 /nfs/dbraw/zinc/73/03/34/1069730334.db2.gz UKCZEEULTPCXMO-VFCFBJKWSA-N 1 2 551.050 5.367 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248115377 1069849425 /nfs/dbraw/zinc/84/94/25/1069849425.db2.gz ATNJGEIPAHIXSH-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248115377 1069849440 /nfs/dbraw/zinc/84/94/40/1069849440.db2.gz ATNJGEIPAHIXSH-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248244351 1069850331 /nfs/dbraw/zinc/85/03/31/1069850331.db2.gz GEHKWNZHBVKLTB-OXDQLBRCSA-N 1 2 536.628 5.418 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248244351 1069850342 /nfs/dbraw/zinc/85/03/42/1069850342.db2.gz GEHKWNZHBVKLTB-OXDQLBRCSA-N 1 2 536.628 5.418 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413901 1070928759 /nfs/dbraw/zinc/92/87/59/1070928759.db2.gz GCNPVQNSQCCGSM-SHQCIBLASA-N 1 2 645.782 5.220 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101261626 1070954468 /nfs/dbraw/zinc/95/44/68/1070954468.db2.gz BTFQZTPEIYJKLU-FJUJMQFGSA-N 1 2 537.040 6.383 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101261626 1070954475 /nfs/dbraw/zinc/95/44/75/1070954475.db2.gz BTFQZTPEIYJKLU-FJUJMQFGSA-N 1 2 537.040 6.383 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000101670636 1070959008 /nfs/dbraw/zinc/95/90/08/1070959008.db2.gz JDYLPBHLJDLZSD-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000101670636 1070959016 /nfs/dbraw/zinc/95/90/16/1070959016.db2.gz JDYLPBHLJDLZSD-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO Cc1ccc(-c2nc3nc(-c4ccccc4)oc3c(NC[C@@H](c3ccc(C(C)C)cc3)[NH+]3CCOCC3)n2)cc1 ZINC000825182748 1071287595 /nfs/dbraw/zinc/28/75/95/1071287595.db2.gz PEFWVYSCGIQGGU-NDEPHWFRSA-N 1 2 533.676 6.869 50 0 KKAALO CCN(CC)c1ccc(/C=C2\CCC(C=[NH+]c3ccc(I)cc3)=C2N2CCOCC2)cc1 ZINC000254375893 1072849680 /nfs/dbraw/zinc/84/96/80/1072849680.db2.gz IFEWKJVZZBYCPU-JRMHNODDSA-N 1 2 541.477 6.303 50 0 KKAALO O=C1c2cccc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)c2C(=O)N1Cc1nc2ccccc2s1 ZINC000015068826 1072896301 /nfs/dbraw/zinc/89/63/01/1072896301.db2.gz WQJMMZOMLBIOLX-UHFFFAOYSA-N 1 2 503.027 5.068 50 0 KKAALO Cc1c(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)cnn1C ZINC000055284421 1072899759 /nfs/dbraw/zinc/89/97/59/1072899759.db2.gz XYVWHDSZZIEMFF-UHFFFAOYSA-N 1 2 510.663 6.021 50 0 KKAALO Cc1c(C[N@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)cnn1C ZINC000055284421 1072899768 /nfs/dbraw/zinc/89/97/68/1072899768.db2.gz XYVWHDSZZIEMFF-UHFFFAOYSA-N 1 2 510.663 6.021 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019791144 193884469 /nfs/dbraw/zinc/88/44/69/193884469.db2.gz WAZDFUVVJORODA-UXHICEINSA-N 1 2 521.946 5.294 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697338 551528295 /nfs/dbraw/zinc/52/82/95/551528295.db2.gz ZJGUVLDAXKQGIC-UHFFFAOYSA-N 1 2 503.861 5.861 50 0 KKAALO COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3n2)cc1 ZINC000000848558 551549371 /nfs/dbraw/zinc/54/93/71/551549371.db2.gz SRXHZMVAVIBMIM-UHFFFAOYSA-N 1 2 529.950 5.035 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3SC)c2cc1OC ZINC000001102714 551609150 /nfs/dbraw/zinc/60/91/50/551609150.db2.gz ZDXHIOQMWHOHSN-UHFFFAOYSA-N 1 2 504.608 5.834 50 0 biogenic KKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Br)cc2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000001242466 551630896 /nfs/dbraw/zinc/63/08/96/551630896.db2.gz KTYOMHLZYFBSBQ-UHFFFAOYSA-N 1 2 540.508 5.481 50 0 KKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Br)cc2)sc2c3CC[N@H+](C)C2)cc1 ZINC000001242466 551630898 /nfs/dbraw/zinc/63/08/98/551630898.db2.gz KTYOMHLZYFBSBQ-UHFFFAOYSA-N 1 2 540.508 5.481 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3I)c2cc1OC ZINC000001323575 551642179 /nfs/dbraw/zinc/64/21/79/551642179.db2.gz IWLPYJZETUXFNU-UHFFFAOYSA-N 1 2 584.410 5.717 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cc(SC)ccc3Cl)c2cc1OC ZINC000001440037 551672779 /nfs/dbraw/zinc/67/27/79/551672779.db2.gz HHTCTTWJLQTWMP-UHFFFAOYSA-N 1 2 539.053 6.488 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Nc3ccc(C(C)(C)C)cc3)c2cc1OC ZINC000001442079 551673257 /nfs/dbraw/zinc/67/32/57/551673257.db2.gz LCRKQKBNVIIEFR-UHFFFAOYSA-N 1 2 529.637 6.802 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Nc3ccc(Cl)c(Cl)c3)c2cc1OC ZINC000002090989 551758676 /nfs/dbraw/zinc/75/86/76/551758676.db2.gz GFZSIJNWYFVZAF-UHFFFAOYSA-N 1 2 542.419 6.811 50 0 biogenic KKAALO C[C@@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000002629363 552139510 /nfs/dbraw/zinc/13/95/10/552139510.db2.gz QDMYLEGQJPKNFO-ZDUSSCGKSA-N 1 2 551.500 6.190 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc3c(C)nn(-c4ccccc4)c3s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000002659411 552149968 /nfs/dbraw/zinc/14/99/68/552149968.db2.gz ZCXOHAZDDVPAGQ-UHFFFAOYSA-N 1 2 556.713 6.444 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc3c(C)nn(-c4ccccc4)c3s1)C[N@H+](Cc1ccccc1)CC2 ZINC000002659411 552149970 /nfs/dbraw/zinc/14/99/70/552149970.db2.gz ZCXOHAZDDVPAGQ-UHFFFAOYSA-N 1 2 556.713 6.444 50 0 KKAALO COc1ccc(-c2csc(NC(=O)CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)n2)cc1 ZINC000002726052 552167108 /nfs/dbraw/zinc/16/71/08/552167108.db2.gz YZVPETWXEAOIAU-OAHLLOKOSA-N 1 2 529.091 5.406 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3c(C)cccc3C)n2n1 ZINC000002969479 552242655 /nfs/dbraw/zinc/24/26/55/552242655.db2.gz XEFYWLKMPKBUNL-UHFFFAOYSA-N 1 2 521.650 5.526 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc(Cn2c(=O)c3cc(Br)ccc3[nH]c2=S)cc1)c1cccc(C)c1 ZINC000002973649 552245496 /nfs/dbraw/zinc/24/54/96/552245496.db2.gz AKNQWWHOULDZAE-UHFFFAOYSA-N 1 2 565.537 5.825 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc(Cn2c(=O)c3cc(Br)ccc3[nH]c2=S)cc1)c1cccc(C)c1 ZINC000002973649 552245497 /nfs/dbraw/zinc/24/54/97/552245497.db2.gz AKNQWWHOULDZAE-UHFFFAOYSA-N 1 2 565.537 5.825 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000003062470 552283451 /nfs/dbraw/zinc/28/34/51/552283451.db2.gz XRNWTXZFSAUNDG-UHFFFAOYSA-N 1 2 578.134 5.424 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(C)C)cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003290217 552340471 /nfs/dbraw/zinc/34/04/71/552340471.db2.gz AMEUHYBXESEOSO-JGCGQSQUSA-N 1 2 509.657 7.921 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2c(F)cccc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003307418 552349556 /nfs/dbraw/zinc/34/95/56/552349556.db2.gz MRGZQXLXHAXTDU-QGZVFWFLSA-N 1 2 559.059 5.389 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2c(F)cccc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003307418 552349557 /nfs/dbraw/zinc/34/95/57/552349557.db2.gz MRGZQXLXHAXTDU-QGZVFWFLSA-N 1 2 559.059 5.389 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2cc1OC ZINC000003626414 552395613 /nfs/dbraw/zinc/39/56/13/552395613.db2.gz TXZXNTAYSDTMEJ-UHFFFAOYSA-N 1 2 562.566 5.680 50 0 KKAALO CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)c1 ZINC000004122945 552441652 /nfs/dbraw/zinc/44/16/52/552441652.db2.gz LMHJISXFPWGCPW-UHFFFAOYSA-N 1 2 502.644 5.101 50 0 KKAALO CCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006023834 552520697 /nfs/dbraw/zinc/52/06/97/552520697.db2.gz GEYVIIGMLFFMCJ-UHFFFAOYSA-N 1 2 555.542 7.100 50 0 KKAALO COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000006166825 552557234 /nfs/dbraw/zinc/55/72/34/552557234.db2.gz MKGLMRWUFSOLLY-UHFFFAOYSA-N 1 2 587.978 7.471 50 0 KKAALO Cc1cc(C)c(C)c(Oc2c(=O)c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)c1 ZINC000006166862 552557239 /nfs/dbraw/zinc/55/72/39/552557239.db2.gz JATCQJPXXYXFGS-UHFFFAOYSA-N 1 2 621.696 9.032 50 0 KKAALO CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000006166918 552557841 /nfs/dbraw/zinc/55/78/41/552557841.db2.gz YNNIWBCQHOWUFK-UHFFFAOYSA-N 1 2 602.005 7.861 50 0 KKAALO O=C(c1nn2c(nc(-c3ccc(Br)cc3)cc2C(F)(F)F)c1Br)N1CC[NH+](Cc2ccccc2)CC1 ZINC000008397252 552996493 /nfs/dbraw/zinc/99/64/93/552996493.db2.gz DKXHYZXNEKSYEF-UHFFFAOYSA-N 1 2 623.271 5.898 50 0 KKAALO Clc1ccc([C@@H]2[C@H](n3cc[nH+]c3)C(c3ccc(Br)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008411872 553009668 /nfs/dbraw/zinc/00/96/68/553009668.db2.gz KGBQLRVREQTODQ-DNQXCXABSA-N 1 2 546.683 7.813 50 0 KKAALO Cc1cccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCCC5)[nH+]c(N5CCCC5)n4)cc3s2)c1C ZINC000008438025 553032632 /nfs/dbraw/zinc/03/26/32/553032632.db2.gz QHMNCQXCFBDZJP-UHFFFAOYSA-N 1 2 560.753 5.773 50 0 KKAALO COc1cc(CNc2ccc([NH+]3CCCC3)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000008442396 553043348 /nfs/dbraw/zinc/04/33/48/553043348.db2.gz XROFSQCCDPHTID-UHFFFAOYSA-N 1 2 501.852 6.902 50 0 KKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000008442958 553044773 /nfs/dbraw/zinc/04/47/73/553044773.db2.gz AWFKWGILTBACIP-MGBGTMOVSA-N 1 2 621.996 9.000 50 0 KKAALO CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2cc(Cl)ccc2OCc2ccccc2F)N1c1ccc([NH+]2CCCC2)cc1 ZINC000008443754 553047780 /nfs/dbraw/zinc/04/77/80/553047780.db2.gz NMXLHSWIUNAVNI-UUWRZZSWSA-N 1 2 583.107 7.895 50 0 KKAALO O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1 ZINC000008662738 553108924 /nfs/dbraw/zinc/10/89/24/553108924.db2.gz VSSZEKJMSVISQQ-UHFFFAOYSA-N 1 2 527.374 5.208 50 0 KKAALO CCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)c1 ZINC000009190244 553218286 /nfs/dbraw/zinc/21/82/86/553218286.db2.gz XMBPWAOFADRNHL-UHFFFAOYSA-N 1 2 516.671 5.491 50 0 KKAALO CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CC[N@@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000009266836 553230106 /nfs/dbraw/zinc/23/01/06/553230106.db2.gz HBAJJGLXFFHEFI-VFXRXZKFSA-N 1 2 526.699 5.119 50 0 KKAALO CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CC[N@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000009266836 553230108 /nfs/dbraw/zinc/23/01/08/553230108.db2.gz HBAJJGLXFFHEFI-VFXRXZKFSA-N 1 2 526.699 5.119 50 0 KKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 ZINC000009572526 553281385 /nfs/dbraw/zinc/28/13/85/553281385.db2.gz XLZXTHPVFYKJPN-UHFFFAOYSA-N 1 2 503.628 5.968 50 0 KKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc12 ZINC000009598029 553284169 /nfs/dbraw/zinc/28/41/69/553284169.db2.gz AQMXWKIBJBDFLT-UHFFFAOYSA-N 1 2 512.698 5.980 50 0 KKAALO CCN(CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@H](C)C3)cc(C)c2c1)c1cccc(C)c1 ZINC000009598478 553284661 /nfs/dbraw/zinc/28/46/61/553284661.db2.gz PJFDVXIZFFAXDB-PLQXJYEYSA-N 1 2 543.756 6.085 50 0 KKAALO CCc1cc([C@@H](c2cccc(F)c2)[NH+]2CCN(c3ccccn3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000009971603 553322693 /nfs/dbraw/zinc/32/26/93/553322693.db2.gz SIANDDGAQRCRTJ-HHHXNRCGSA-N 1 2 500.643 6.009 50 0 KKAALO O=C(Nc1ccc(Cl)c(Cl)c1)OCC[NH+]1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000012618659 553403140 /nfs/dbraw/zinc/40/31/40/553403140.db2.gz QJIBSMRSYARXNU-UHFFFAOYSA-N 1 2 506.217 5.698 50 0 KKAALO CCOc1ccc(-n2c(=O)c3ccccc3nc2SCc2cn3cc(Br)ccc3[nH+]2)cc1 ZINC000012623983 553404480 /nfs/dbraw/zinc/40/44/80/553404480.db2.gz NDZXERMVXFHVNV-UHFFFAOYSA-N 1 2 507.413 5.487 50 0 KKAALO CCOc1ccc(-c2nc(C[NH+](Cc3csc(-c4ccc(OCC)cc4)n3)C3CCCC3)cs2)cc1 ZINC000013149371 553456312 /nfs/dbraw/zinc/45/63/12/553456312.db2.gz MRYZSWJRQVPRHE-UHFFFAOYSA-N 1 2 519.736 7.676 50 0 KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccccc1 ZINC000013204422 553457544 /nfs/dbraw/zinc/45/75/44/553457544.db2.gz HAAQSTITSQFWMX-XQNSMLJCSA-N 1 2 509.393 5.427 50 0 KKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c3cc(Br)ccc3n2)cc1C ZINC000013320583 553458431 /nfs/dbraw/zinc/45/84/31/553458431.db2.gz COGWJBFLTCZFLD-UHFFFAOYSA-N 1 2 520.496 6.301 50 0 KKAALO O=C(c1ccccc1)[C@H]1CN(Nc2ccccc2)C(c2ccccc2)=C(C[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000013510049 553467311 /nfs/dbraw/zinc/46/73/11/553467311.db2.gz ADWLHQQAIUTLHF-LQJZCPKCSA-N 1 2 529.684 6.356 50 0 KKAALO COc1ccc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c(OC)c1 ZINC000014996928 553524578 /nfs/dbraw/zinc/52/45/78/553524578.db2.gz GWHGGWPQQOHKGD-GGAORHGYSA-N 1 2 520.680 5.391 50 0 KKAALO COc1ccc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c(OC)c1 ZINC000014996928 553524579 /nfs/dbraw/zinc/52/45/79/553524579.db2.gz GWHGGWPQQOHKGD-GGAORHGYSA-N 1 2 520.680 5.391 50 0 KKAALO COc1ccc(OC)c(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 ZINC000015945914 553544197 /nfs/dbraw/zinc/54/41/97/553544197.db2.gz NPRSIZPEGUKGEC-GOSISDBHSA-N 1 2 513.704 5.593 50 0 KKAALO COC(=O)c1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000015946037 553544212 /nfs/dbraw/zinc/54/42/12/553544212.db2.gz FWVJSTNKATYHCH-GOSISDBHSA-N 1 2 511.688 5.362 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)c1ccccc1 ZINC000017919230 553600748 /nfs/dbraw/zinc/60/07/48/553600748.db2.gz PJEXBORPMCXGHD-RUCLGXOISA-N 1 2 507.703 7.383 50 0 KKAALO CCCCCCOc1ccccc1C(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21 ZINC000070673034 553603058 /nfs/dbraw/zinc/60/30/58/553603058.db2.gz VEKNGZXXXKIIKJ-UHFFFAOYSA-N 1 2 558.675 7.071 50 0 biogenic KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000070700907 553620038 /nfs/dbraw/zinc/62/00/38/553620038.db2.gz ZUEMIEDFYRIAHR-JMBFNUQRSA-N 1 2 576.878 5.426 50 0 biogenic KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000070700907 553620042 /nfs/dbraw/zinc/62/00/42/553620042.db2.gz ZUEMIEDFYRIAHR-JMBFNUQRSA-N 1 2 576.878 5.426 50 0 biogenic KKAALO O=C(c1cc2ccccc2o1)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000070701325 553621425 /nfs/dbraw/zinc/62/14/25/553621425.db2.gz GXGWLNZNCCWEHZ-RGRUVFKLSA-N 1 2 523.976 5.101 50 0 biogenic KKAALO O=C(c1cc2ccccc2o1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000070701325 553621428 /nfs/dbraw/zinc/62/14/28/553621428.db2.gz GXGWLNZNCCWEHZ-RGRUVFKLSA-N 1 2 523.976 5.101 50 0 biogenic KKAALO O=C(c1nn2c(nc(-c3ccc(F)cc3)cc2C(F)(F)F)c1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019855634 553624356 /nfs/dbraw/zinc/62/43/56/553624356.db2.gz HJTLUVWWMWLTBM-UHFFFAOYSA-N 1 2 517.914 5.166 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019891623 553630148 /nfs/dbraw/zinc/63/01/48/553630148.db2.gz HZHPIIDXNIQFIP-AEFFLSMTSA-N 1 2 509.985 5.216 50 0 KKAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@H+](C)CC3)OCO2 ZINC000070707739 553631500 /nfs/dbraw/zinc/63/15/00/553631500.db2.gz MPVUVOBRYCOPDY-JAZQDMBBSA-N 1 2 530.456 5.595 50 0 biogenic KKAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@@H+](C)CC3)OCO2 ZINC000070707739 553631502 /nfs/dbraw/zinc/63/15/02/553631502.db2.gz MPVUVOBRYCOPDY-JAZQDMBBSA-N 1 2 530.456 5.595 50 0 biogenic KKAALO Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@H+](C)C3 ZINC000020290496 553634967 /nfs/dbraw/zinc/63/49/67/553634967.db2.gz VNOVBXKNGJKZFX-UHFFFAOYSA-N 1 2 511.072 5.128 50 0 KKAALO Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@H+](C)C3 ZINC000020290496 553634971 /nfs/dbraw/zinc/63/49/71/553634971.db2.gz VNOVBXKNGJKZFX-UHFFFAOYSA-N 1 2 511.072 5.128 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)NC[C@@H](C)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000020321809 553637833 /nfs/dbraw/zinc/63/78/33/553637833.db2.gz MDHWMBROKSBYQP-OAQYLSRUSA-N 1 2 532.088 5.040 50 0 KKAALO CCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019939963 553638188 /nfs/dbraw/zinc/63/81/88/553638188.db2.gz CFAKQPGPFVBZKT-UHFFFAOYSA-N 1 2 501.681 5.545 50 0 KKAALO CCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019939963 553638189 /nfs/dbraw/zinc/63/81/89/553638189.db2.gz CFAKQPGPFVBZKT-UHFFFAOYSA-N 1 2 501.681 5.545 50 0 KKAALO C[C@H](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000072325382 553648312 /nfs/dbraw/zinc/64/83/12/553648312.db2.gz ZCKCPPLWGYKWAA-OYXNKULDSA-N 1 2 537.789 5.137 50 0 biogenic KKAALO Cc1cc(-c2ccc(OCC(=O)NCc3ccccc3Cl)c(C[NH+]3CCOCC3)c2)c2ccccc2n1 ZINC000020450871 553650997 /nfs/dbraw/zinc/65/09/97/553650997.db2.gz DBGWRTCBQXOWJK-UHFFFAOYSA-N 1 2 516.041 5.391 50 0 KKAALO CCOc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1 ZINC000020588457 553676714 /nfs/dbraw/zinc/67/67/14/553676714.db2.gz PZEQMFLWQJCKGK-UHFFFAOYSA-N 1 2 500.473 5.432 50 0 KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)c(Cl)c3)oc21 ZINC000020730235 553691479 /nfs/dbraw/zinc/69/14/79/553691479.db2.gz UGZBWVTWOGJVMV-QGZVFWFLSA-N 1 2 506.430 6.066 50 0 KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3C)oc21 ZINC000020730126 553691549 /nfs/dbraw/zinc/69/15/49/553691549.db2.gz ATPIMGSGUUZEQI-LJQANCHMSA-N 1 2 502.080 5.886 50 0 KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3Cl)oc21 ZINC000020729957 553691580 /nfs/dbraw/zinc/69/15/80/553691580.db2.gz IEJCTBUQMRBVPX-IBGZPJMESA-N 1 2 502.080 5.886 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2)c1cccc(C)c1 ZINC000020735043 553693349 /nfs/dbraw/zinc/69/33/49/553693349.db2.gz HSNGUGROQXTXTQ-YZSQISJMSA-N 1 2 506.071 6.380 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2)c1cccc(C)c1 ZINC000020735043 553693350 /nfs/dbraw/zinc/69/33/50/553693350.db2.gz HSNGUGROQXTXTQ-YZSQISJMSA-N 1 2 506.071 6.380 50 0 KKAALO COC(=O)CN1C(c2cccc(Br)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000095469116 553700998 /nfs/dbraw/zinc/70/09/98/553700998.db2.gz SGOMOGQTPSPSSV-JOCHJYFZSA-N 1 2 514.217 5.868 50 0 KKAALO O=S(=O)(NC[C@@H](c1ccccc1)N1CC[NH+]([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000095671071 553707038 /nfs/dbraw/zinc/70/70/38/553707038.db2.gz CUDRXQXFMFWCES-ACHIHNKUSA-N 1 2 673.688 5.350 50 0 KKAALO O=C(NCCCSC1CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162034 553708322 /nfs/dbraw/zinc/70/83/22/553708322.db2.gz BXFGIJYUSYHBMN-UHFFFAOYSA-N 1 2 508.707 6.012 50 0 KKAALO COc1ccc2nc(NC(=O)C3CCN(c4[nH+]c5ccccc5n4Cc4cccc(F)c4)CC3)sc2c1 ZINC000021162843 553708863 /nfs/dbraw/zinc/70/88/63/553708863.db2.gz VLSHJXLYQLJGTJ-UHFFFAOYSA-N 1 2 515.614 5.697 50 0 KKAALO Cc1cc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)ccc1Br ZINC000021162923 553708866 /nfs/dbraw/zinc/70/88/66/553708866.db2.gz ZQBFGPMVFJLIPZ-UHFFFAOYSA-N 1 2 521.434 6.150 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(Cl)cc1)CC2)Nc1cccc(C(F)(F)F)c1 ZINC000021526168 553710387 /nfs/dbraw/zinc/71/03/87/553710387.db2.gz AGYKLQVURGBCCH-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(Cl)cc1)CC2)Nc1cccc(C(F)(F)F)c1 ZINC000021526168 553710391 /nfs/dbraw/zinc/71/03/91/553710391.db2.gz AGYKLQVURGBCCH-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)Nc1cc(C(F)(F)F)ccc1Cl ZINC000021526160 553710439 /nfs/dbraw/zinc/71/04/39/553710439.db2.gz PCUUTDNUAHUKRF-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)Nc1cc(C(F)(F)F)ccc1Cl ZINC000021526160 553710442 /nfs/dbraw/zinc/71/04/42/553710442.db2.gz PCUUTDNUAHUKRF-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)ccc1OC(F)F ZINC000096021965 553718722 /nfs/dbraw/zinc/71/87/22/553718722.db2.gz IAUAFKFFIWMSMF-PMERELPUSA-N 1 2 563.608 7.408 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1cccc(OCc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276663 553733455 /nfs/dbraw/zinc/73/34/55/553733455.db2.gz ALNDEIMPDWHHFW-SANMLTNESA-N 1 2 518.057 5.371 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)c1 ZINC000096288336 553739799 /nfs/dbraw/zinc/73/97/99/553739799.db2.gz XXKOZDCEXKYDLB-UHFFFAOYSA-N 1 2 520.633 5.845 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000096289767 553741920 /nfs/dbraw/zinc/74/19/20/553741920.db2.gz HLVVQHRALIVRDQ-UHFFFAOYSA-N 1 2 522.599 6.213 50 0 KKAALO O=C(CCc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3Cl)cn21)NCC[NH+]1CCOCC1 ZINC000096289930 553742582 /nfs/dbraw/zinc/74/25/82/553742582.db2.gz XUGDDJHIMTWHRE-UHFFFAOYSA-N 1 2 523.464 5.356 50 0 KKAALO CCC[C@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2ccccc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000096291042 553744416 /nfs/dbraw/zinc/74/44/16/553744416.db2.gz MWHBKAOJBAUJBW-JOCHJYFZSA-N 1 2 523.892 5.377 50 0 KKAALO Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3n2)cc1 ZINC000022612133 553748496 /nfs/dbraw/zinc/74/84/96/553748496.db2.gz RUMIJJYZQFKBKN-UHFFFAOYSA-N 1 2 513.951 5.335 50 0 KKAALO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000022795648 553750792 /nfs/dbraw/zinc/75/07/92/553750792.db2.gz JJLHIZVCSBHZRN-UHFFFAOYSA-N 1 2 558.509 6.570 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2c(F)cccc2Cl)c(C(C)C)[nH+]1 ZINC000096317865 553750979 /nfs/dbraw/zinc/75/09/79/553750979.db2.gz UOIBEINDUNKJSV-UHFFFAOYSA-N 1 2 501.433 5.908 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852774 553761583 /nfs/dbraw/zinc/76/15/83/553761583.db2.gz FBQOGPALLNJEMR-GDLZYMKVSA-N 1 2 537.733 6.425 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(F)c1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852782 553761924 /nfs/dbraw/zinc/76/19/24/553761924.db2.gz RFPFIBPOCAFCEZ-AREMUKBSSA-N 1 2 513.642 5.441 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023336448 553774182 /nfs/dbraw/zinc/77/41/82/553774182.db2.gz HGECYZCTXHELPR-MUUNZHRXSA-N 1 2 509.046 5.138 50 0 KKAALO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023429844 553775644 /nfs/dbraw/zinc/77/56/44/553775644.db2.gz VPIFPCRDNXSDKQ-URLMMPGGSA-N 1 2 507.074 5.945 50 0 KKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023429849 553775664 /nfs/dbraw/zinc/77/56/64/553775664.db2.gz VPIFPCRDNXSDKQ-WDYNHAJCSA-N 1 2 507.074 5.945 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3cccc(C(C)=O)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000023429912 553775681 /nfs/dbraw/zinc/77/56/81/553775681.db2.gz HQRIZKLTYZYNHW-LJAQVGFWSA-N 1 2 501.627 5.314 50 0 KKAALO O=C(Nc1ccc(F)c(F)c1F)N1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023432279 553776023 /nfs/dbraw/zinc/77/60/23/553776023.db2.gz HZQHKIJIKYVVGP-UHFFFAOYSA-N 1 2 505.487 5.338 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023434121 553776524 /nfs/dbraw/zinc/77/65/24/553776524.db2.gz CNGBRMOCHYJQMX-VWLOTQADSA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000023438361 553777347 /nfs/dbraw/zinc/77/73/47/553777347.db2.gz RZXAAQNOBSGRFA-HHHXNRCGSA-N 1 2 513.465 6.026 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(C)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023437463 553777409 /nfs/dbraw/zinc/77/74/09/553777409.db2.gz KBGVOQMTVUVVQI-HHHXNRCGSA-N 1 2 522.045 5.543 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023438575 553777589 /nfs/dbraw/zinc/77/75/89/553777589.db2.gz XJJODRJRUIOZPQ-MHZLTWQESA-N 1 2 522.045 5.543 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023438811 553777653 /nfs/dbraw/zinc/77/76/53/553777653.db2.gz HSHAVXLFBCFWAH-HHHXNRCGSA-N 1 2 513.009 5.212 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023438644 553777744 /nfs/dbraw/zinc/77/77/44/553777744.db2.gz ITKWYKVDDQCRQS-SANMLTNESA-N 1 2 516.991 6.383 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023442346 553779056 /nfs/dbraw/zinc/77/90/56/553779056.db2.gz NNBZKNXXSVBNCW-AREMUKBSSA-N 1 2 527.448 5.496 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1F ZINC000023444216 553779555 /nfs/dbraw/zinc/77/95/55/553779555.db2.gz PTVTUOFOHYHALO-SANMLTNESA-N 1 2 518.963 5.482 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023445364 553779971 /nfs/dbraw/zinc/77/99/71/553779971.db2.gz IGWGTRVICMZRRJ-HHHXNRCGSA-N 1 2 525.020 5.290 50 0 KKAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c(Cl)cc1Cl ZINC000023447717 553781136 /nfs/dbraw/zinc/78/11/36/553781136.db2.gz KSEDDSZELFBOJE-UHFFFAOYSA-N 1 2 519.494 5.414 50 0 KKAALO Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000024044436 553788345 /nfs/dbraw/zinc/78/83/45/553788345.db2.gz MVCOAUNKQVWQHZ-UHFFFAOYSA-N 1 2 527.669 5.986 50 0 investigational KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccc(OC)c4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097947866 553789281 /nfs/dbraw/zinc/78/92/81/553789281.db2.gz ISDNQQNINNYYBX-UHFFFAOYSA-N 1 2 544.493 6.193 50 0 KKAALO O=C(CCc1ccco1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000025144711 553794715 /nfs/dbraw/zinc/79/47/15/553794715.db2.gz YCQVYEURGSVZMI-UHFFFAOYSA-N 1 2 510.516 5.292 50 0 KKAALO O=C(Cc1ccsc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000025149977 553796145 /nfs/dbraw/zinc/79/61/45/553796145.db2.gz CFJYYMTYSKAJTB-UHFFFAOYSA-N 1 2 512.557 5.371 50 0 KKAALO Cc1ccc(-c2cc(C(=O)NCC[NH+]3CCN(C(=O)c4cc(-c5ccc(C)cc5C)nc5ccccc54)CC3)c3ccccc3n2)c(C)c1 ZINC000097949125 553799775 /nfs/dbraw/zinc/79/97/75/553799775.db2.gz BYWMTPKCHHBWLG-UHFFFAOYSA-N 1 2 647.823 7.538 50 0 KKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000025575420 553810412 /nfs/dbraw/zinc/81/04/12/553810412.db2.gz ZGWANJDTAOWWJF-ZEQRLZLVSA-N 1 2 511.796 6.460 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000097951896 553812027 /nfs/dbraw/zinc/81/20/27/553812027.db2.gz ODRJWPJMZOJLPV-UHFFFAOYSA-N 1 2 548.481 5.906 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc(Cl)cc2)C[N@@H+](C)CC4)cc1 ZINC000097952979 553818408 /nfs/dbraw/zinc/81/84/08/553818408.db2.gz JUBBMYLEQVDIOR-UHFFFAOYSA-N 1 2 526.083 5.462 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc(Cl)cc2)C[N@H+](C)CC4)cc1 ZINC000097952979 553818410 /nfs/dbraw/zinc/81/84/10/553818410.db2.gz JUBBMYLEQVDIOR-UHFFFAOYSA-N 1 2 526.083 5.462 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953928 553819969 /nfs/dbraw/zinc/81/99/69/553819969.db2.gz QCEDYFGMTIAIKB-UHFFFAOYSA-N 1 2 531.490 5.473 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953928 553819971 /nfs/dbraw/zinc/81/99/71/553819971.db2.gz QCEDYFGMTIAIKB-UHFFFAOYSA-N 1 2 531.490 5.473 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000097955241 553830203 /nfs/dbraw/zinc/83/02/03/553830203.db2.gz YCCPIQFTOOLLBA-AHFVTIBXSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000097955241 553830206 /nfs/dbraw/zinc/83/02/06/553830206.db2.gz YCCPIQFTOOLLBA-AHFVTIBXSA-N 1 2 532.427 5.316 50 0 KKAALO O=C(N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000097956048 553835672 /nfs/dbraw/zinc/83/56/72/553835672.db2.gz JBLJSQDXQWVULO-UHFFFAOYSA-N 1 2 544.614 5.488 50 0 KKAALO O=C(N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000097956048 553835673 /nfs/dbraw/zinc/83/56/73/553835673.db2.gz JBLJSQDXQWVULO-UHFFFAOYSA-N 1 2 544.614 5.488 50 0 KKAALO CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C(=O)C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000097956183 553836614 /nfs/dbraw/zinc/83/66/14/553836614.db2.gz UVSVKJLVDPXVFX-ZDVLLTGQSA-N 1 2 645.722 6.530 50 0 KKAALO COC(=O)c1c(/C=C/C(=C\[NH+](C)C)c2onc(-c3c(Cl)cccc3Cl)c2C(=O)OC)onc1-c1c(Cl)cccc1Cl ZINC000097957331 553845672 /nfs/dbraw/zinc/84/56/72/553845672.db2.gz SKFBVBCEIVBFBW-LDHFCIDVSA-N 1 2 637.303 7.799 50 0 KKAALO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000097960003 553867742 /nfs/dbraw/zinc/86/77/42/553867742.db2.gz BLIQMOUMWALXLL-UHFFFAOYSA-N 1 2 562.508 6.209 50 0 biogenic KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000097963439 553890059 /nfs/dbraw/zinc/89/00/59/553890059.db2.gz CKIOZEITZXGHOU-UHFFFAOYSA-N 1 2 569.749 5.156 50 0 KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000097963439 553890064 /nfs/dbraw/zinc/89/00/64/553890064.db2.gz CKIOZEITZXGHOU-UHFFFAOYSA-N 1 2 569.749 5.156 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963457 553890489 /nfs/dbraw/zinc/89/04/89/553890489.db2.gz AQICTVZIFUWYKK-SZPZYZBQSA-N 1 2 595.787 5.402 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963457 553890490 /nfs/dbraw/zinc/89/04/90/553890490.db2.gz AQICTVZIFUWYKK-SZPZYZBQSA-N 1 2 595.787 5.402 50 0 KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000097963453 553890514 /nfs/dbraw/zinc/89/05/14/553890514.db2.gz GVGRIDLXMGQVQZ-UHFFFAOYSA-N 1 2 583.776 5.546 50 0 KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000097963453 553890515 /nfs/dbraw/zinc/89/05/15/553890515.db2.gz GVGRIDLXMGQVQZ-UHFFFAOYSA-N 1 2 583.776 5.546 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963464 553890532 /nfs/dbraw/zinc/89/05/32/553890532.db2.gz GKRDMKFOFZYGQL-UHFFFAOYSA-N 1 2 615.777 5.877 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963464 553890534 /nfs/dbraw/zinc/89/05/34/553890534.db2.gz GKRDMKFOFZYGQL-UHFFFAOYSA-N 1 2 615.777 5.877 50 0 KKAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc(Cn2c3cnccc3nc2SCc2ccc(Cl)cc2)cc1 ZINC000033252301 553913850 /nfs/dbraw/zinc/91/38/50/553913850.db2.gz ZOJZPCPFTGINBE-UHFFFAOYSA-N 1 2 503.031 5.121 50 0 KKAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc(Cn2c3cnccc3nc2SCc2ccc(Cl)cc2)cc1 ZINC000033252301 553913854 /nfs/dbraw/zinc/91/38/54/553913854.db2.gz ZOJZPCPFTGINBE-UHFFFAOYSA-N 1 2 503.031 5.121 50 0 KKAALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N2CCCc3c4cc(OCc5ccccc5)ccc4oc(=O)c32)CC1 ZINC000033354018 553928076 /nfs/dbraw/zinc/92/80/76/553928076.db2.gz RQMRHSBIUBZMMQ-UHFFFAOYSA-N 1 2 558.078 5.435 50 0 KKAALO O=C(O/C(=C/c1[nH+]ccn1Cc1ccc(Cl)cc1)c1ccccc1Br)c1ccccc1Br ZINC000097968555 553933271 /nfs/dbraw/zinc/93/32/71/553933271.db2.gz VQTBGMIRQNZQNG-HZHRSRAPSA-N 1 2 572.684 7.465 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000033357233 553947478 /nfs/dbraw/zinc/94/74/78/553947478.db2.gz GJXIKLMWMHVHLL-ISXOHIFFSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000033357233 553947481 /nfs/dbraw/zinc/94/74/81/553947481.db2.gz GJXIKLMWMHVHLL-ISXOHIFFSA-N 1 2 541.478 6.964 50 0 KKAALO O=C(CCC(=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000097970016 553948175 /nfs/dbraw/zinc/94/81/75/553948175.db2.gz BPIOQZXWIGAEKV-UHFFFAOYSA-N 1 2 561.752 5.255 50 0 KKAALO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000033358294 553954221 /nfs/dbraw/zinc/95/42/21/553954221.db2.gz MPYFFYWDNVIDKA-ULJHMMPZSA-N 1 2 533.426 5.191 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2)c1ccccc1 ZINC000097970824 553958665 /nfs/dbraw/zinc/95/86/65/553958665.db2.gz ZLVXPLHQIYHFLB-VXPXVKJGSA-N 1 2 665.495 8.908 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4ccc(F)cc4)sc3c2)CC1 ZINC000033586452 553963435 /nfs/dbraw/zinc/96/34/35/553963435.db2.gz PVFOVFDSAIJDEQ-UHFFFAOYSA-N 1 2 520.655 5.368 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)cc1)=[NH+]CC2 ZINC000033701701 553969233 /nfs/dbraw/zinc/96/92/33/553969233.db2.gz KBXVCJJNUAJKBW-UHFFFAOYSA-N 1 2 521.617 6.515 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3C)cc1)=[NH+]CC2 ZINC000033890788 553976004 /nfs/dbraw/zinc/97/60/04/553976004.db2.gz HEUZVDBIEXTVLG-UHFFFAOYSA-N 1 2 508.416 6.007 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)NC4CCCCC4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768924 554003238 /nfs/dbraw/zinc/00/32/38/554003238.db2.gz OAQQREZJHSXBAB-UHFFFAOYSA-N 1 2 513.686 5.446 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)NC4CCCCC4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768924 554003234 /nfs/dbraw/zinc/00/32/34/554003234.db2.gz OAQQREZJHSXBAB-UHFFFAOYSA-N 1 2 513.686 5.446 50 0 KKAALO O=C(CCC1CCCC1)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000034787537 554005027 /nfs/dbraw/zinc/00/50/27/554005027.db2.gz KSKDNTSYAYBMRF-MUUNZHRXSA-N 1 2 514.135 5.380 50 0 KKAALO O=C(CCC1CCCC1)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000034787537 554005023 /nfs/dbraw/zinc/00/50/23/554005023.db2.gz KSKDNTSYAYBMRF-MUUNZHRXSA-N 1 2 514.135 5.380 50 0 KKAALO O=[P@](/C=C(/Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000097983724 554011333 /nfs/dbraw/zinc/01/13/33/554011333.db2.gz YIMZNKQNICNZMK-VMFBYBKUSA-N 1 2 533.461 7.464 50 0 KKAALO O=[P@@](/C=C(/Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000097983724 554011334 /nfs/dbraw/zinc/01/13/34/554011334.db2.gz YIMZNKQNICNZMK-VMFBYBKUSA-N 1 2 533.461 7.464 50 0 KKAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3cc(Cl)ccc3C)CC1)c(C)n2Cc1ccccc1 ZINC000034847947 554021035 /nfs/dbraw/zinc/02/10/35/554021035.db2.gz CPLLNJWJKNIYHT-UHFFFAOYSA-N 1 2 502.058 5.973 50 0 KKAALO O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1[NH+]1CCN(C(=S)Nc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000097985327 554022698 /nfs/dbraw/zinc/02/26/98/554022698.db2.gz GCRCSGPUZRHKPJ-VSGBNLITSA-N 1 2 563.148 5.582 50 0 KKAALO COc1cc([C@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC ZINC000097987858 554027556 /nfs/dbraw/zinc/02/75/56/554027556.db2.gz RAYAEVOPFQHHKJ-HHHXNRCGSA-N 1 2 571.703 5.019 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000034915565 554029905 /nfs/dbraw/zinc/02/99/05/554029905.db2.gz QIQJSHHZYGLSES-AREMUKBSSA-N 1 2 508.018 5.234 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000034915536 554029917 /nfs/dbraw/zinc/02/99/17/554029917.db2.gz FJVNKMDAISJEQO-SANMLTNESA-N 1 2 517.884 6.671 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCCC(C)C)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000035112678 554035076 /nfs/dbraw/zinc/03/50/76/554035076.db2.gz LKTVCPDWWPURMY-UHFFFAOYSA-N 1 2 537.770 6.479 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCCC(C)C)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000035112678 554035080 /nfs/dbraw/zinc/03/50/80/554035080.db2.gz LKTVCPDWWPURMY-UHFFFAOYSA-N 1 2 537.770 6.479 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CCCCC3)cs2)cc1 ZINC000035153982 554036373 /nfs/dbraw/zinc/03/63/73/554036373.db2.gz ASDWMRYODPJPOT-UHFFFAOYSA-N 1 2 537.773 7.738 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CCCCC3)cs2)cc1 ZINC000035153982 554036374 /nfs/dbraw/zinc/03/63/74/554036374.db2.gz ASDWMRYODPJPOT-UHFFFAOYSA-N 1 2 537.773 7.738 50 0 KKAALO CC(C)(C)OC(=O)C(C)(C(=O)OC(C)(C)C)c1nc(N(c2ccccc2)c2ccccc2)nc(-n2cc[nH+]c2)n1 ZINC000098006018 554060299 /nfs/dbraw/zinc/06/02/99/554060299.db2.gz PWTBNPZFTFFHNM-UHFFFAOYSA-N 1 2 542.640 5.468 50 0 KKAALO Cc1ccc(C)c(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000035708641 554065822 /nfs/dbraw/zinc/06/58/22/554065822.db2.gz UVYCCSGSHKHJGX-DHZHZOJOSA-N 1 2 504.678 6.244 50 0 KKAALO CC(C)c1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000035712693 554067118 /nfs/dbraw/zinc/06/71/18/554067118.db2.gz HLVPORXFVLDYRX-UHFFFAOYSA-O 1 2 520.396 5.237 50 0 KKAALO COc1c(I)cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1I ZINC000098009001 554068472 /nfs/dbraw/zinc/06/84/72/554068472.db2.gz AWBQZHMCSVJMTD-DEOSSOPVSA-N 1 2 690.323 6.799 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Cl)c1)NCC[NH+]1CCOCC1 ZINC000035768357 554071986 /nfs/dbraw/zinc/07/19/86/554071986.db2.gz ODMFZDOLPQSVFC-MHZLTWQESA-N 1 2 502.058 5.313 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c1 ZINC000098009883 554072114 /nfs/dbraw/zinc/07/21/14/554072114.db2.gz YOXKHVJGYRJBBX-UHFFFAOYSA-N 1 2 546.671 5.538 50 0 KKAALO O=C(Nc1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009897 554072257 /nfs/dbraw/zinc/07/22/57/554072257.db2.gz NIQWTTDCEADQOL-UHFFFAOYSA-N 1 2 590.049 7.690 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769391 554072633 /nfs/dbraw/zinc/07/26/33/554072633.db2.gz LVBRNQCQXRSAQM-UHFFFAOYSA-N 1 2 517.983 5.965 50 0 KKAALO COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000098010778 554074318 /nfs/dbraw/zinc/07/43/18/554074318.db2.gz QCVJVSDUMWKQMT-UHFFFAOYSA-N 1 2 547.080 5.845 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCC(C)C)cs2)cc1 ZINC000035815656 554078234 /nfs/dbraw/zinc/07/82/34/554078234.db2.gz GFYOFJYIXFHNQT-UHFFFAOYSA-N 1 2 525.762 7.452 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCC(C)C)cs2)cc1 ZINC000035815656 554078239 /nfs/dbraw/zinc/07/82/39/554078239.db2.gz GFYOFJYIXFHNQT-UHFFFAOYSA-N 1 2 525.762 7.452 50 0 KKAALO CCOC(=O)[C@H](C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843664 554082016 /nfs/dbraw/zinc/08/20/16/554082016.db2.gz QYFALJZUTHPYSU-FQEVSTJZSA-N 1 2 532.512 5.956 50 0 KKAALO CCOC(=O)[C@H](C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843664 554082021 /nfs/dbraw/zinc/08/20/21/554082021.db2.gz QYFALJZUTHPYSU-FQEVSTJZSA-N 1 2 532.512 5.956 50 0 KKAALO CC(C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1F ZINC000035843674 554082178 /nfs/dbraw/zinc/08/21/78/554082178.db2.gz FZBIQMRWFKXGAB-UHFFFAOYSA-N 1 2 526.483 7.096 50 0 KKAALO COC(=O)[C@@H](C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843666 554082192 /nfs/dbraw/zinc/08/21/92/554082192.db2.gz HEWDEMUELIPVGH-LJQANCHMSA-N 1 2 518.485 5.566 50 0 KKAALO COC(=O)[C@@H](C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843666 554082195 /nfs/dbraw/zinc/08/21/95/554082195.db2.gz HEWDEMUELIPVGH-LJQANCHMSA-N 1 2 518.485 5.566 50 0 KKAALO CC(C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1F ZINC000035843674 554082175 /nfs/dbraw/zinc/08/21/75/554082175.db2.gz FZBIQMRWFKXGAB-UHFFFAOYSA-N 1 2 526.483 7.096 50 0 KKAALO CCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)OC ZINC000035843690 554082421 /nfs/dbraw/zinc/08/24/21/554082421.db2.gz AFKMMYVYPFSORC-IBGZPJMESA-N 1 2 518.485 5.710 50 0 KKAALO CCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)OC ZINC000035843690 554082424 /nfs/dbraw/zinc/08/24/24/554082424.db2.gz AFKMMYVYPFSORC-IBGZPJMESA-N 1 2 518.485 5.710 50 0 KKAALO CCn1cc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cc(OC)cc(OC)c2)c2ccccc21 ZINC000035872292 554086684 /nfs/dbraw/zinc/08/66/84/554086684.db2.gz WLQRLMRRHIFBBO-FNCNDNGISA-N 1 2 537.704 6.058 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)Cc1cccs1 ZINC000035887318 554088752 /nfs/dbraw/zinc/08/87/52/554088752.db2.gz RWDMZADKZFXOTA-UHFFFAOYSA-N 1 2 506.622 5.362 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)Cc1cccs1 ZINC000035887318 554088748 /nfs/dbraw/zinc/08/87/48/554088748.db2.gz RWDMZADKZFXOTA-UHFFFAOYSA-N 1 2 506.622 5.362 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)c1cccc(F)c1 ZINC000035887286 554088853 /nfs/dbraw/zinc/08/88/53/554088853.db2.gz NXRQLHGVRDAGDR-UHFFFAOYSA-N 1 2 504.556 5.510 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)c1cccc(F)c1 ZINC000035887286 554088850 /nfs/dbraw/zinc/08/88/50/554088850.db2.gz NXRQLHGVRDAGDR-UHFFFAOYSA-N 1 2 504.556 5.510 50 0 KKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890725 554090149 /nfs/dbraw/zinc/09/01/49/554090149.db2.gz KHTNPICRKOBSFQ-UHFFFAOYSA-N 1 2 513.730 7.485 50 0 KKAALO CCc1c(C)[nH+]c(-c2cccc(C(F)(F)F)c2)nc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000035891111 554090380 /nfs/dbraw/zinc/09/03/80/554090380.db2.gz IUYLEEJNFRBUKN-SFQUDFHCSA-N 1 2 516.589 5.156 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3ccc(C(=O)NCc4ccco4)cc3)n2)cc1OC ZINC000098014990 554094488 /nfs/dbraw/zinc/09/44/88/554094488.db2.gz WCUWWVGOYDVYME-UHFFFAOYSA-N 1 2 532.666 5.296 50 0 KKAALO CCc1cc(N(C)CCc2ccc(OC)c(OC)c2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000098015011 554094774 /nfs/dbraw/zinc/09/47/74/554094774.db2.gz HBRMTQLUYPMMSC-UHFFFAOYSA-N 1 2 571.747 5.395 50 0 KKAALO CCc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)[nH+]1 ZINC000098015022 554094802 /nfs/dbraw/zinc/09/48/02/554094802.db2.gz UHRIVQFTVMNPIR-AREMUKBSSA-N 1 2 585.696 5.586 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)[nH+]1 ZINC000098015000 554094856 /nfs/dbraw/zinc/09/48/56/554094856.db2.gz DELYIJJVPZQMDQ-UHFFFAOYSA-N 1 2 585.705 5.456 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)[nH+]1 ZINC000098015209 554096868 /nfs/dbraw/zinc/09/68/68/554096868.db2.gz XVIMWHSERFHXIP-RUZDIDTESA-N 1 2 571.669 5.332 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000098015204 554096891 /nfs/dbraw/zinc/09/68/91/554096891.db2.gz CBDOFPUPDSXSNT-UHFFFAOYSA-N 1 2 543.659 5.809 50 0 KKAALO CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000035924686 554097083 /nfs/dbraw/zinc/09/70/83/554097083.db2.gz OCBQSYGKCWUDAA-UHFFFAOYSA-N 1 2 508.592 5.808 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(C)[nH+]3)c2)CC1 ZINC000098015221 554097264 /nfs/dbraw/zinc/09/72/64/554097264.db2.gz XNRPPLQCLDSQML-UHFFFAOYSA-N 1 2 592.762 5.189 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000098015418 554099144 /nfs/dbraw/zinc/09/91/44/554099144.db2.gz AAHPPAWQTUITNN-UHFFFAOYSA-N 1 2 572.178 6.638 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1cccc(Nc2c(Oc3cccc(Cl)c3)cnn(-c3cccc(Cl)c3)c2=O)c1 ZINC000098015490 554099831 /nfs/dbraw/zinc/09/98/31/554099831.db2.gz NQCDOMUVTTVFKH-UHFFFAOYSA-N 1 2 580.472 5.137 50 0 KKAALO Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cs2)nnc1-c1ccccc1Cl ZINC000098017671 554109653 /nfs/dbraw/zinc/10/96/53/554109653.db2.gz JZHGKYZSEDNLSE-UHFFFAOYSA-N 1 2 679.655 6.985 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019861 554114973 /nfs/dbraw/zinc/11/49/73/554114973.db2.gz XIAIMYIKIMOECN-UHFFFAOYSA-N 1 2 563.742 7.479 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019861 554114975 /nfs/dbraw/zinc/11/49/75/554114975.db2.gz XIAIMYIKIMOECN-UHFFFAOYSA-N 1 2 563.742 7.479 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)cc1 ZINC000098019851 554115022 /nfs/dbraw/zinc/11/50/22/554115022.db2.gz KJSUEUJNEXVOIX-UHFFFAOYSA-N 1 2 559.779 7.648 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)cc1 ZINC000098019851 554115024 /nfs/dbraw/zinc/11/50/24/554115024.db2.gz KJSUEUJNEXVOIX-UHFFFAOYSA-N 1 2 559.779 7.648 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019939 554115653 /nfs/dbraw/zinc/11/56/53/554115653.db2.gz UXTWAEJWJOPKLC-UHFFFAOYSA-N 1 2 555.744 6.872 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019939 554115657 /nfs/dbraw/zinc/11/56/57/554115657.db2.gz UXTWAEJWJOPKLC-UHFFFAOYSA-N 1 2 555.744 6.872 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccccc21)c1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000098021363 554118447 /nfs/dbraw/zinc/11/84/47/554118447.db2.gz OSHPOTDEMPGIIU-QFIPXVFZSA-N 1 2 570.011 6.435 50 0 KKAALO Cc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C(C)C ZINC000098021449 554118977 /nfs/dbraw/zinc/11/89/77/554118977.db2.gz FLYQEXHHCSUMRA-UHFFFAOYSA-N 1 2 539.023 5.759 50 0 KKAALO CCCCOc1c(Br)cc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1OCC ZINC000098043003 554123857 /nfs/dbraw/zinc/12/38/57/554123857.db2.gz PKEJGVLYYXCYPT-LJAQVGFWSA-N 1 2 603.561 8.030 50 0 KKAALO CCc1cc(N(C)CCc2ccc(OC)c(OC)c2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000036028377 554141524 /nfs/dbraw/zinc/14/15/24/554141524.db2.gz DLJWSFKSELVWDQ-UHFFFAOYSA-N 1 2 522.715 5.413 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@@H]4C)cc(CC)[nH+]3)c2)C1 ZINC000036038528 554146854 /nfs/dbraw/zinc/14/68/54/554146854.db2.gz SAWYASCANKUZCQ-NZQKXSOJSA-N 1 2 510.704 5.125 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N(C)Cc4ccccc4)cc(C)[nH+]3)c2)CC1 ZINC000036038730 554146910 /nfs/dbraw/zinc/14/69/10/554146910.db2.gz DEWUSHNKXPPNCH-UHFFFAOYSA-N 1 2 518.683 5.129 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@H+](Cc3ccc(OCC)cc3)[C@H](C)c3ccccc3)n2)CC1 ZINC000036063895 554162473 /nfs/dbraw/zinc/16/24/73/554162473.db2.gz RLZMGFOOKNYSTK-JOCHJYFZSA-N 1 2 519.642 5.252 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@@H+](Cc3ccc(OCC)cc3)[C@H](C)c3ccccc3)n2)CC1 ZINC000036063895 554162475 /nfs/dbraw/zinc/16/24/75/554162475.db2.gz RLZMGFOOKNYSTK-JOCHJYFZSA-N 1 2 519.642 5.252 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000036064103 554162868 /nfs/dbraw/zinc/16/28/68/554162868.db2.gz FAOKVIMEOLSZPH-UHFFFAOYSA-N 1 2 507.679 5.237 50 0 KKAALO Cc1ccc(C[N@H+](CCN2CCOCC2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)o1 ZINC000036202541 554200688 /nfs/dbraw/zinc/20/06/88/554200688.db2.gz OSNBUKSFWZXSCY-UHFFFAOYSA-N 1 2 522.592 5.078 50 0 KKAALO Cc1ccc(C[N@@H+](CCN2CCOCC2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)o1 ZINC000036202541 554200691 /nfs/dbraw/zinc/20/06/91/554200691.db2.gz OSNBUKSFWZXSCY-UHFFFAOYSA-N 1 2 522.592 5.078 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccsc3)Cc3ccco3)o2)c2ccc(OC)cc2)cc1 ZINC000036202705 554200800 /nfs/dbraw/zinc/20/08/00/554200800.db2.gz JYDKKZLHUHZFTF-UHFFFAOYSA-N 1 2 515.631 6.438 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccsc3)Cc3ccco3)o2)c2ccc(OC)cc2)cc1 ZINC000036202705 554200797 /nfs/dbraw/zinc/20/07/97/554200797.db2.gz JYDKKZLHUHZFTF-UHFFFAOYSA-N 1 2 515.631 6.438 50 0 KKAALO COc1cccc(C[N@H+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C2CC2)c1OC ZINC000036202390 554200808 /nfs/dbraw/zinc/20/08/08/554200808.db2.gz YNLJREGQESVENZ-UHFFFAOYSA-N 1 2 505.561 6.024 50 0 KKAALO COc1cccc(C[N@@H+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C2CC2)c1OC ZINC000036202390 554200810 /nfs/dbraw/zinc/20/08/10/554200810.db2.gz YNLJREGQESVENZ-UHFFFAOYSA-N 1 2 505.561 6.024 50 0 KKAALO COc1cccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)o2)c1 ZINC000036203317 554201173 /nfs/dbraw/zinc/20/11/73/554201173.db2.gz HZQBLAIDUBVBRS-UHFFFAOYSA-N 1 2 515.556 6.646 50 0 KKAALO COc1cccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)o2)c1 ZINC000036203317 554201170 /nfs/dbraw/zinc/20/11/70/554201170.db2.gz HZQBLAIDUBVBRS-UHFFFAOYSA-N 1 2 515.556 6.646 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)(C)C ZINC000036303417 554213309 /nfs/dbraw/zinc/21/33/09/554213309.db2.gz KFFYFHOSWVZQAB-XMMPIXPASA-N 1 2 521.633 6.137 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)(C)C ZINC000036303417 554213311 /nfs/dbraw/zinc/21/33/11/554213311.db2.gz KFFYFHOSWVZQAB-XMMPIXPASA-N 1 2 521.633 6.137 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@@H+](Cc2ccco2)C[C@H](O)COc2ccccc2)c1Oc1cccc(F)c1 ZINC000036306970 554215919 /nfs/dbraw/zinc/21/59/19/554215919.db2.gz XOTXLTHIHCQPNZ-VWLOTQADSA-N 1 2 527.596 6.054 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@H+](Cc2ccco2)C[C@H](O)COc2ccccc2)c1Oc1cccc(F)c1 ZINC000036306970 554215921 /nfs/dbraw/zinc/21/59/21/554215921.db2.gz XOTXLTHIHCQPNZ-VWLOTQADSA-N 1 2 527.596 6.054 50 0 KKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000036311778 554218106 /nfs/dbraw/zinc/21/81/06/554218106.db2.gz RMHYFHNYUXLENO-RUZDIDTESA-N 1 2 502.486 6.072 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000037385065 554238973 /nfs/dbraw/zinc/23/89/73/554238973.db2.gz LVXKRHCWIKALJX-UHFFFAOYSA-N 1 2 504.609 6.074 50 0 KKAALO COc1ccc(-c2nc3sc(C)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000037399296 554241435 /nfs/dbraw/zinc/24/14/35/554241435.db2.gz RGJFHZBGLRUQMV-UHFFFAOYSA-N 1 2 514.573 5.357 50 0 KKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000037399534 554241586 /nfs/dbraw/zinc/24/15/86/554241586.db2.gz JMJRGMGCLOMVKU-UHFFFAOYSA-N 1 2 507.015 5.429 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399471 554241664 /nfs/dbraw/zinc/24/16/64/554241664.db2.gz ZQRVCWLWBCGDJY-UHFFFAOYSA-N 1 2 505.018 5.967 50 0 KKAALO COc1cccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)NC(C)(C)C)CC2)c1 ZINC000037399618 554241736 /nfs/dbraw/zinc/24/17/36/554241736.db2.gz HTWXYMKFTMIAAO-UHFFFAOYSA-N 1 2 512.079 5.504 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccccc3Cl)n2n1 ZINC000050861781 554328170 /nfs/dbraw/zinc/32/81/70/554328170.db2.gz LKWVGJOEXDPGEH-UHFFFAOYSA-N 1 2 542.068 5.240 50 0 KKAALO CC(C)c1ccc(NC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000053357100 554344993 /nfs/dbraw/zinc/34/49/93/554344993.db2.gz DLQRYTPRTSHEPO-UHFFFAOYSA-N 1 2 536.723 5.188 50 0 KKAALO O=C(c1ccc2c3c1cccc3C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000053387283 554348382 /nfs/dbraw/zinc/34/83/82/554348382.db2.gz NIPJCAXBEFFGPR-UHFFFAOYSA-N 1 2 587.554 5.346 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(-c3ccccc3)o1)C[N@H+](Cc1ccccc1)CC2 ZINC000053391850 554348791 /nfs/dbraw/zinc/34/87/91/554348791.db2.gz KFKWLYAJWSANGH-SFHVURJKSA-N 1 2 548.690 5.652 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(-c3ccccc3)o1)C[N@@H+](Cc1ccccc1)CC2 ZINC000053391850 554348788 /nfs/dbraw/zinc/34/87/88/554348788.db2.gz KFKWLYAJWSANGH-SFHVURJKSA-N 1 2 548.690 5.652 50 0 KKAALO C[N@@H+](Cc1nccs1)Cc1cccc(OC2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1 ZINC000055036446 554349959 /nfs/dbraw/zinc/34/99/59/554349959.db2.gz OTJPSDCLNPFUPZ-UHFFFAOYSA-N 1 2 512.679 5.884 50 0 KKAALO C[N@H+](Cc1nccs1)Cc1cccc(OC2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1 ZINC000055036446 554349957 /nfs/dbraw/zinc/34/99/57/554349957.db2.gz OTJPSDCLNPFUPZ-UHFFFAOYSA-N 1 2 512.679 5.884 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000057234771 554353376 /nfs/dbraw/zinc/35/33/76/554353376.db2.gz XETKNJXWVXMEMW-DGPALRBDSA-N 1 2 520.670 5.313 50 0 KKAALO Brc1ccc(-c2nnc3sc(C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)cn32)cc1 ZINC000100824069 554481722 /nfs/dbraw/zinc/48/17/22/554481722.db2.gz GFZXHAYFHSUNGC-UHFFFAOYSA-N 1 2 544.522 6.128 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000100857609 554494041 /nfs/dbraw/zinc/49/40/41/554494041.db2.gz KJMJZULSXYHGRT-KJHMZRPRSA-N 1 2 526.592 5.535 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000100857609 554494047 /nfs/dbraw/zinc/49/40/47/554494047.db2.gz KJMJZULSXYHGRT-KJHMZRPRSA-N 1 2 526.592 5.535 50 0 KKAALO CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1 ZINC000100957779 554540832 /nfs/dbraw/zinc/54/08/32/554540832.db2.gz AMGFGRWJFBMFCO-UHFFFAOYSA-N 1 2 546.491 5.481 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000101052209 554568895 /nfs/dbraw/zinc/56/88/95/554568895.db2.gz LPDLBFFLYYSSHZ-LJAQVGFWSA-N 1 2 539.072 5.011 50 0 KKAALO O=S(=O)(Nc1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000101082854 554579475 /nfs/dbraw/zinc/57/94/75/554579475.db2.gz MUXNRAFNDCBYAG-UHFFFAOYSA-N 1 2 614.569 6.105 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101110267 554641345 /nfs/dbraw/zinc/64/13/45/554641345.db2.gz QPIBBDVPANURMU-LIONHTAISA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101110267 554641347 /nfs/dbraw/zinc/64/13/47/554641347.db2.gz QPIBBDVPANURMU-LIONHTAISA-N 1 2 534.399 5.156 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101153476 554658071 /nfs/dbraw/zinc/65/80/71/554658071.db2.gz VLGFCPJTZUAQFW-KIHHCIJBSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101153476 554658075 /nfs/dbraw/zinc/65/80/75/554658075.db2.gz VLGFCPJTZUAQFW-KIHHCIJBSA-N 1 2 537.925 5.513 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101196194 554672275 /nfs/dbraw/zinc/67/22/75/554672275.db2.gz BSBDMTLSPORGCU-CRNKYVSFSA-N 1 2 550.014 5.656 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101196194 554672276 /nfs/dbraw/zinc/67/22/76/554672276.db2.gz BSBDMTLSPORGCU-CRNKYVSFSA-N 1 2 550.014 5.656 50 0 KKAALO CCOc1ccc([C@H]2[C@H](C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224420 554688345 /nfs/dbraw/zinc/68/83/45/554688345.db2.gz YOOTZAGZJPGUHK-IHLOFXLRSA-N 1 2 594.108 5.008 50 0 KKAALO CCOc1ccc([C@H]2[C@@H](C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224425 554688350 /nfs/dbraw/zinc/68/83/50/554688350.db2.gz YOOTZAGZJPGUHK-KYJUHHDHSA-N 1 2 594.108 5.008 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101294651 554711249 /nfs/dbraw/zinc/71/12/49/554711249.db2.gz VZISAPGXNNJVGK-DJLQPTFLSA-N 1 2 515.544 5.202 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101294651 554711251 /nfs/dbraw/zinc/71/12/51/554711251.db2.gz VZISAPGXNNJVGK-DJLQPTFLSA-N 1 2 515.544 5.202 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101317065 554724348 /nfs/dbraw/zinc/72/43/48/554724348.db2.gz KQTLJYINSMWBSY-WLGONLEPSA-N 1 2 536.390 5.147 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101317065 554724350 /nfs/dbraw/zinc/72/43/50/554724350.db2.gz KQTLJYINSMWBSY-WLGONLEPSA-N 1 2 536.390 5.147 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101343022 554736169 /nfs/dbraw/zinc/73/61/69/554736169.db2.gz CBXVJIZIQOPZFU-VPBXCIAMSA-N 1 2 503.385 5.387 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101343022 554736172 /nfs/dbraw/zinc/73/61/72/554736172.db2.gz CBXVJIZIQOPZFU-VPBXCIAMSA-N 1 2 503.385 5.387 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101375331 554746328 /nfs/dbraw/zinc/74/63/28/554746328.db2.gz BDZPJTAIFCPYQM-CXNUKBDRSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101375331 554746331 /nfs/dbraw/zinc/74/63/31/554746331.db2.gz BDZPJTAIFCPYQM-CXNUKBDRSA-N 1 2 555.634 5.852 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101475633 554782010 /nfs/dbraw/zinc/78/20/10/554782010.db2.gz GNRUMEPRVOYNCU-AWCRTANDSA-N 1 2 548.083 5.268 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101475628 554782022 /nfs/dbraw/zinc/78/20/22/554782022.db2.gz GNRUMEPRVOYNCU-ZGIBFIJWSA-N 1 2 548.083 5.268 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000101619767 554807821 /nfs/dbraw/zinc/80/78/21/554807821.db2.gz LKIRXWGLUGXBBI-UHFFFAOYSA-N 1 2 579.100 6.491 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)cc1 ZINC000101619913 554808096 /nfs/dbraw/zinc/80/80/96/554808096.db2.gz FSGWYGAUENBTRO-UHFFFAOYSA-N 1 2 600.616 6.987 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)cc1 ZINC000101620083 554808560 /nfs/dbraw/zinc/80/85/60/554808560.db2.gz RQQZJWPDHGYYEI-UHFFFAOYSA-N 1 2 532.619 5.968 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCc3ccccc3)c2)[nH+]1 ZINC000101649247 554816237 /nfs/dbraw/zinc/81/62/37/554816237.db2.gz CWPUDKFHPRFPQJ-UHFFFAOYSA-N 1 2 544.124 5.987 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101670554 554824043 /nfs/dbraw/zinc/82/40/43/554824043.db2.gz UZPCINOSVJYMKQ-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101670554 554824045 /nfs/dbraw/zinc/82/40/45/554824045.db2.gz UZPCINOSVJYMKQ-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671122 554824655 /nfs/dbraw/zinc/82/46/55/554824655.db2.gz IDLQFZFUMPFHQZ-GGKJBDKJSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671122 554824658 /nfs/dbraw/zinc/82/46/58/554824658.db2.gz IDLQFZFUMPFHQZ-GGKJBDKJSA-N 1 2 595.482 6.984 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101673127 554826709 /nfs/dbraw/zinc/82/67/09/554826709.db2.gz TWCBHMWSSWIGMU-UOWMXVQPSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101673127 554826712 /nfs/dbraw/zinc/82/67/12/554826712.db2.gz TWCBHMWSSWIGMU-UOWMXVQPSA-N 1 2 589.091 7.109 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101674015 554827573 /nfs/dbraw/zinc/82/75/73/554827573.db2.gz CMEIZLIFTLDCFX-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101674015 554827576 /nfs/dbraw/zinc/82/75/76/554827576.db2.gz CMEIZLIFTLDCFX-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101674177 554827775 /nfs/dbraw/zinc/82/77/75/554827775.db2.gz QWKISXAUMLFMGF-UMKORLBGSA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101674177 554827777 /nfs/dbraw/zinc/82/77/77/554827777.db2.gz QWKISXAUMLFMGF-UMKORLBGSA-N 1 2 598.655 6.186 50 0 KKAALO Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000101757226 554836109 /nfs/dbraw/zinc/83/61/09/554836109.db2.gz RIIQNMZVBHAXEI-UHFFFAOYSA-N 1 2 557.613 5.587 50 0 KKAALO Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000101757226 554836115 /nfs/dbraw/zinc/83/61/15/554836115.db2.gz RIIQNMZVBHAXEI-UHFFFAOYSA-N 1 2 557.613 5.587 50 0 KKAALO CC(C)(C)c1cc(C(=O)N2CCC[N@H+](Cc3cc(=O)c(OCc4ccc(C(C)(C)C)cc4)co3)CC2)n(Cc2ccccc2)n1 ZINC000101757216 554836179 /nfs/dbraw/zinc/83/61/79/554836179.db2.gz OGTYAHZWIHWANJ-UHFFFAOYSA-N 1 2 610.799 6.407 50 0 KKAALO CC(C)(C)c1cc(C(=O)N2CCC[N@@H+](Cc3cc(=O)c(OCc4ccc(C(C)(C)C)cc4)co3)CC2)n(Cc2ccccc2)n1 ZINC000101757216 554836181 /nfs/dbraw/zinc/83/61/81/554836181.db2.gz OGTYAHZWIHWANJ-UHFFFAOYSA-N 1 2 610.799 6.407 50 0 KKAALO Cc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)cc1 ZINC000101878011 554845885 /nfs/dbraw/zinc/84/58/85/554845885.db2.gz PNMXUKGJUXWIJH-UHFFFAOYSA-N 1 2 536.554 5.454 50 0 KKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000101880160 554845942 /nfs/dbraw/zinc/84/59/42/554845942.db2.gz FSHGCBPPOIHLKP-HXUWFJFHSA-N 1 2 536.554 5.534 50 0 KKAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102038974 554869333 /nfs/dbraw/zinc/86/93/33/554869333.db2.gz LPXCBMDIKDVHPB-QFIPXVFZSA-N 1 2 578.484 5.540 50 0 KKAALO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cnn2-c2ccccc2Cl)CC1 ZINC000102129803 554884625 /nfs/dbraw/zinc/88/46/25/554884625.db2.gz OTCVEOWLGLOOMI-UHFFFAOYSA-N 1 2 564.130 5.598 50 0 KKAALO Cc1c(Cl)cccc1-n1ncc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102132954 554887102 /nfs/dbraw/zinc/88/71/02/554887102.db2.gz RMNSRPSYTVHSET-UHFFFAOYSA-N 1 2 578.157 5.907 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1F ZINC000102141836 554888563 /nfs/dbraw/zinc/88/85/63/554888563.db2.gz NWEFNTJMNGZRCT-AREMUKBSSA-N 1 2 550.980 6.222 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102143787 554888927 /nfs/dbraw/zinc/88/89/27/554888927.db2.gz GJXSUYZSWBMZLQ-VWLOTQADSA-N 1 2 555.527 6.933 50 0 KKAALO COc1cccc(CC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102144319 554889031 /nfs/dbraw/zinc/88/90/31/554889031.db2.gz RLKZOJXGRLQSRY-MHZLTWQESA-N 1 2 547.017 6.012 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000102238696 554902329 /nfs/dbraw/zinc/90/23/29/554902329.db2.gz YGVPIAOUTBIEHF-VWLOTQADSA-N 1 2 593.939 5.398 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000102238696 554902331 /nfs/dbraw/zinc/90/23/31/554902331.db2.gz YGVPIAOUTBIEHF-VWLOTQADSA-N 1 2 593.939 5.398 50 0 KKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000102400631 554919449 /nfs/dbraw/zinc/91/94/49/554919449.db2.gz PTMCOOCUZVYMOM-UHFFFAOYSA-N 1 2 524.518 5.448 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000102408724 554923038 /nfs/dbraw/zinc/92/30/38/554923038.db2.gz AQEBYDBLBZVKFD-MHZLTWQESA-N 1 2 608.057 6.492 50 0 KKAALO O=C(C(C(=O)c1ccccc1)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@]31[NH+]=2)c1ccccc1 ZINC000102416527 554924970 /nfs/dbraw/zinc/92/49/70/554924970.db2.gz WSCAEWNQAUQUOU-DOZIPDPTSA-N 1 2 598.746 7.768 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000102429624 554926558 /nfs/dbraw/zinc/92/65/58/554926558.db2.gz AHMWKMNCHXSJGV-UHFFFAOYSA-N 1 2 555.723 6.124 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000102434500 554927635 /nfs/dbraw/zinc/92/76/35/554927635.db2.gz SACHLSJCRCWLQK-KJHMZRPRSA-N 1 2 594.589 6.554 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000102434500 554927639 /nfs/dbraw/zinc/92/76/39/554927639.db2.gz SACHLSJCRCWLQK-KJHMZRPRSA-N 1 2 594.589 6.554 50 0 KKAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c1OC ZINC000102454897 554934314 /nfs/dbraw/zinc/93/43/14/554934314.db2.gz FXOWOLICECRKNY-JOCHJYFZSA-N 1 2 538.648 5.909 50 0 KKAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c1OC ZINC000102454897 554934318 /nfs/dbraw/zinc/93/43/18/554934318.db2.gz FXOWOLICECRKNY-JOCHJYFZSA-N 1 2 538.648 5.909 50 0 KKAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000102550086 554961291 /nfs/dbraw/zinc/96/12/91/554961291.db2.gz PKHULJNYASEEFZ-JVVMDBNWSA-N 1 2 556.618 5.543 50 0 KKAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000102550086 554961292 /nfs/dbraw/zinc/96/12/92/554961292.db2.gz PKHULJNYASEEFZ-JVVMDBNWSA-N 1 2 556.618 5.543 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593557 554974953 /nfs/dbraw/zinc/97/49/53/554974953.db2.gz CIKYHRXFCKLWHQ-RUZDIDTESA-N 1 2 539.837 6.641 50 0 KKAALO O=C([C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596132 554977039 /nfs/dbraw/zinc/97/70/39/554977039.db2.gz AEFRGSRQIKQKLJ-HZFUHODCSA-N 1 2 543.029 6.565 50 0 KKAALO O=C(Cc1ccsc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3 ZINC000102631337 554989615 /nfs/dbraw/zinc/98/96/15/554989615.db2.gz QMDSDAALQYQAKJ-UHFFFAOYSA-N 1 2 541.673 5.122 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000102632398 554989776 /nfs/dbraw/zinc/98/97/76/554989776.db2.gz ZGFRMLOJIBZHLV-UHFFFAOYSA-N 1 2 605.760 7.035 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000102632398 554989778 /nfs/dbraw/zinc/98/97/78/554989778.db2.gz ZGFRMLOJIBZHLV-UHFFFAOYSA-N 1 2 605.760 7.035 50 0 KKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000102713178 555017574 /nfs/dbraw/zinc/01/75/74/555017574.db2.gz RVYYEGAXVJFCOU-HSZRJFAPSA-N 1 2 576.162 6.546 50 0 KKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000102713178 555017577 /nfs/dbraw/zinc/01/75/77/555017577.db2.gz RVYYEGAXVJFCOU-HSZRJFAPSA-N 1 2 576.162 6.546 50 0 KKAALO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 ZINC000102747532 555041200 /nfs/dbraw/zinc/04/12/00/555041200.db2.gz QZZRHEKXWZWCTR-UHFFFAOYSA-N 1 2 582.557 5.356 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC(C)C)cs2)c(OC)c1 ZINC000102808338 555073810 /nfs/dbraw/zinc/07/38/10/555073810.db2.gz LMBQPDJPNSRMJS-UHFFFAOYSA-N 1 2 543.733 6.523 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC(C)C)cs2)c(OC)c1 ZINC000102808338 555073811 /nfs/dbraw/zinc/07/38/11/555073811.db2.gz LMBQPDJPNSRMJS-UHFFFAOYSA-N 1 2 543.733 6.523 50 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/nfs/dbraw/zinc/35/21/35/555352135.db2.gz PLSNJFLJCRYTCP-NDEPHWFRSA-N 1 2 580.154 5.009 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1 ZINC000103371845 555367278 /nfs/dbraw/zinc/36/72/78/555367278.db2.gz KOXYWRDCKYASDH-UHFFFAOYSA-N 1 2 534.635 6.082 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)cc1 ZINC000103373051 555368136 /nfs/dbraw/zinc/36/81/36/555368136.db2.gz FRVYTEPCCKIDAS-UHFFFAOYSA-N 1 2 585.535 7.250 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1 ZINC000103373082 555368349 /nfs/dbraw/zinc/36/83/49/555368349.db2.gz PHWRPAKTFXQJRI-UHFFFAOYSA-N 1 2 595.143 6.670 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4cccc(F)c4)CC3)n2c1 ZINC000103373132 555368372 /nfs/dbraw/zinc/36/83/72/555368372.db2.gz ZLRQKASHLMGNHB-UHFFFAOYSA-N 1 2 573.499 7.381 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103380192 555371533 /nfs/dbraw/zinc/37/15/33/555371533.db2.gz NWXHSCPLVOTFNQ-LITSAYRRSA-N 1 2 557.138 6.480 50 0 KKAALO Cc1ccc(C)c(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc32)c1 ZINC000103390730 555375977 /nfs/dbraw/zinc/37/59/77/555375977.db2.gz NNMWFSACBVUESM-UHFFFAOYSA-N 1 2 614.690 5.188 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103390936 555375992 /nfs/dbraw/zinc/37/59/92/555375992.db2.gz KYTZXTLFOZAIEX-UHFFFAOYSA-N 1 2 548.662 6.473 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000103390788 555376020 /nfs/dbraw/zinc/37/60/20/555376020.db2.gz FGUXWNCRBDTWCM-UHFFFAOYSA-N 1 2 562.636 6.530 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103392254 555376609 /nfs/dbraw/zinc/37/66/09/555376609.db2.gz FJFVYUCMECGEDB-UHFFFAOYSA-N 1 2 611.089 6.847 50 0 KKAALO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103396540 555382197 /nfs/dbraw/zinc/38/21/97/555382197.db2.gz VGVSUCVOLIMCNP-UHFFFAOYSA-N 1 2 576.644 6.194 50 0 KKAALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103410277 555396654 /nfs/dbraw/zinc/39/66/54/555396654.db2.gz UPJWTPGPLVMZMO-UHFFFAOYSA-N 1 2 546.671 6.980 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103415027 555397511 /nfs/dbraw/zinc/39/75/11/555397511.db2.gz ICMIURUHROCXIL-RUZDIDTESA-N 1 2 540.554 5.096 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103418779 555398506 /nfs/dbraw/zinc/39/85/06/555398506.db2.gz QREAMWCIDTUVDN-UHFFFAOYSA-N 1 2 578.688 6.067 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103418878 555398782 /nfs/dbraw/zinc/39/87/82/555398782.db2.gz QQPKBVGGIFLHBX-UHFFFAOYSA-N 1 2 588.680 5.852 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1 ZINC000103419011 555398993 /nfs/dbraw/zinc/39/89/93/555398993.db2.gz GXGUVKVIQMKLNS-PGUFJCEWSA-N 1 2 603.763 6.248 50 0 KKAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)cc1OCc1ccccc1 ZINC000103419537 555399938 /nfs/dbraw/zinc/39/99/38/555399938.db2.gz WLFBUSPOLUNMAD-MGBGTMOVSA-N 1 2 603.763 6.248 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1 ZINC000103419672 555400239 /nfs/dbraw/zinc/40/02/39/555400239.db2.gz VERWECYAJHIAEJ-SANMLTNESA-N 1 2 600.081 6.341 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OC)c(OCc4ccccc4)c3)c3ccccc32)cc1 ZINC000103421467 555402206 /nfs/dbraw/zinc/40/22/06/555402206.db2.gz SFAIUGZICIMBQQ-UUWRZZSWSA-N 1 2 633.789 6.256 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccc(Cl)cc4)c3)c3ccccc32)cc1 ZINC000103423220 555403491 /nfs/dbraw/zinc/40/34/91/555403491.db2.gz DYPHAIPFSGDDHB-UMSFTDKQSA-N 1 2 608.182 7.414 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)c1 ZINC000103422765 555403501 /nfs/dbraw/zinc/40/35/01/555403501.db2.gz MENMFGZVUVZMNN-GGXMVOPNSA-N 1 2 538.692 5.526 50 0 KKAALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc(C)ccc4C)cn32)CC1 ZINC000103424871 555405525 /nfs/dbraw/zinc/40/55/25/555405525.db2.gz WJHSDMOEZVEVNU-UHFFFAOYSA-N 1 2 566.727 5.800 50 0 KKAALO Cc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)c4ccccc4SCc4ccccc4)ccc32)c1 ZINC000103425905 555406711 /nfs/dbraw/zinc/40/67/11/555406711.db2.gz DLHKFFDZXDDPRA-UHFFFAOYSA-N 1 2 618.803 6.605 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000103428599 555411370 /nfs/dbraw/zinc/41/13/70/555411370.db2.gz VBQWBEYYNSBSSW-UHFFFAOYSA-N 1 2 566.727 5.800 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1)N1CCCC1 ZINC000103432154 555413883 /nfs/dbraw/zinc/41/38/83/555413883.db2.gz CEQUYFBZOKFUOB-UHFFFAOYSA-N 1 2 601.816 8.183 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1)N1CCCC1 ZINC000103432154 555413885 /nfs/dbraw/zinc/41/38/85/555413885.db2.gz CEQUYFBZOKFUOB-UHFFFAOYSA-N 1 2 601.816 8.183 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000103434684 555417040 /nfs/dbraw/zinc/41/70/40/555417040.db2.gz UAJBGEZIAJOMJM-UHFFFAOYSA-N 1 2 584.642 6.962 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103511533 555422320 /nfs/dbraw/zinc/42/23/20/555422320.db2.gz RKZMISDPZMQPAD-CKPORNQBSA-N 1 2 531.011 6.322 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103511533 555422322 /nfs/dbraw/zinc/42/23/22/555422322.db2.gz RKZMISDPZMQPAD-CKPORNQBSA-N 1 2 531.011 6.322 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103522327 555426973 /nfs/dbraw/zinc/42/69/73/555426973.db2.gz ZAFCZRLDWUVGHW-JWXXLELASA-N 1 2 598.655 5.992 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103522327 555426975 /nfs/dbraw/zinc/42/69/75/555426975.db2.gz ZAFCZRLDWUVGHW-JWXXLELASA-N 1 2 598.655 5.992 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000103522139 555426980 /nfs/dbraw/zinc/42/69/80/555426980.db2.gz LOLZTPKNQFAKPE-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000103522139 555426981 /nfs/dbraw/zinc/42/69/81/555426981.db2.gz LOLZTPKNQFAKPE-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000103525276 555427848 /nfs/dbraw/zinc/42/78/48/555427848.db2.gz ZNIIHSNEHDTJTD-RPWYQEBTSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000103525276 555427852 /nfs/dbraw/zinc/42/78/52/555427852.db2.gz ZNIIHSNEHDTJTD-RPWYQEBTSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103532473 555432890 /nfs/dbraw/zinc/43/28/90/555432890.db2.gz HJIJOMZEEAUFHC-KCQQKVKYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103532473 555432892 /nfs/dbraw/zinc/43/28/92/555432892.db2.gz HJIJOMZEEAUFHC-KCQQKVKYSA-N 1 2 591.063 6.339 50 0 KKAALO Cc1cccc(-n2c3nnc(SCc4ccc5c(c4)OCO5)n3c3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)c1 ZINC000103560106 555448627 /nfs/dbraw/zinc/44/86/27/555448627.db2.gz PVBTVDQIBNXNQE-UHFFFAOYSA-N 1 2 593.734 5.983 50 0 KKAALO Cc1cccc(-n2c3nnc(SCc4ccc5c(c4)OCO5)n3c3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)c1 ZINC000103560106 555448631 /nfs/dbraw/zinc/44/86/31/555448631.db2.gz PVBTVDQIBNXNQE-UHFFFAOYSA-N 1 2 593.734 5.983 50 0 KKAALO CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2cc[nH+]c3cc(OC)c(OC)cc32)c(F)c1 ZINC000113241878 562826410 /nfs/dbraw/zinc/82/64/10/562826410.db2.gz ISPBCAXOSOLFME-UHFFFAOYSA-N 1 2 560.557 6.468 50 0 in-vitro KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288020 571361520 /nfs/dbraw/zinc/36/15/20/571361520.db2.gz GCVAVYPQFCUTGS-JWXXLELASA-N 1 2 584.672 6.466 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288020 571361521 /nfs/dbraw/zinc/36/15/21/571361521.db2.gz GCVAVYPQFCUTGS-JWXXLELASA-N 1 2 584.672 6.466 50 0 KKAALO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103528701 571361714 /nfs/dbraw/zinc/36/17/14/571361714.db2.gz STOAPNMOTXHAIM-ACZXLBTNSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103528701 571361715 /nfs/dbraw/zinc/36/17/15/571361715.db2.gz STOAPNMOTXHAIM-ACZXLBTNSA-N 1 2 556.618 5.686 50 0 KKAALO C[N@H+]1CC2=C(N=C3SC=C(c4ccc(Br)cc4)N3[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000104002325 571370946 /nfs/dbraw/zinc/37/09/46/571370946.db2.gz IINNLHMEXIRRSF-YAUXARCYSA-N 1 2 595.393 8.497 50 0 KKAALO C[N@@H+]1CC2=C(N=C3SC=C(c4ccc(Br)cc4)N3[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000104002325 571370947 /nfs/dbraw/zinc/37/09/47/571370947.db2.gz IINNLHMEXIRRSF-YAUXARCYSA-N 1 2 595.393 8.497 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)[C@H](C)C2)cc1 ZINC000105059719 571390579 /nfs/dbraw/zinc/39/05/79/571390579.db2.gz TYORGTCFJNHYRW-XHCCPWGMSA-N 1 2 572.653 5.488 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)[C@H](C)C2)cc1 ZINC000105059719 571390580 /nfs/dbraw/zinc/39/05/80/571390580.db2.gz TYORGTCFJNHYRW-XHCCPWGMSA-N 1 2 572.653 5.488 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1 ZINC000105987956 571409934 /nfs/dbraw/zinc/40/99/34/571409934.db2.gz GNKMYBCVTJTOJH-HKBQPEDESA-N 1 2 553.747 5.966 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000106020822 571410824 /nfs/dbraw/zinc/41/08/24/571410824.db2.gz GYCBCDBJLGBZEQ-YCAMKHIRSA-N 1 2 572.370 6.166 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000106020822 571410825 /nfs/dbraw/zinc/41/08/25/571410825.db2.gz GYCBCDBJLGBZEQ-YCAMKHIRSA-N 1 2 572.370 6.166 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@H](C)c2ccccc2)n1)c1ccccc1 ZINC000106597820 571413098 /nfs/dbraw/zinc/41/30/98/571413098.db2.gz FORUNBKXEAGUSI-NHCUHLMSSA-N 1 2 507.556 6.948 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@H](C)c2ccccc2)n1)c1ccccc1 ZINC000106597820 571413100 /nfs/dbraw/zinc/41/31/00/571413100.db2.gz FORUNBKXEAGUSI-NHCUHLMSSA-N 1 2 507.556 6.948 50 0 KKAALO CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@@H]32)C1 ZINC000118915768 571444013 /nfs/dbraw/zinc/44/40/13/571444013.db2.gz KAGXMVQQPAECLR-QEWABGCPSA-N 1 2 548.768 7.264 50 0 KKAALO CCCCCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000150388835 571471223 /nfs/dbraw/zinc/47/12/23/571471223.db2.gz AUUWVYNBGYZNIG-UHFFFAOYSA-N 1 2 672.140 9.730 50 0 KKAALO COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc(OC)c1OC ZINC000150389077 571471442 /nfs/dbraw/zinc/47/14/42/571471442.db2.gz LVVSKDGKAOTPHM-UHFFFAOYSA-N 1 2 655.666 7.760 50 0 KKAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+]([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)cc21 ZINC000150409032 571481340 /nfs/dbraw/zinc/48/13/40/571481340.db2.gz MMBCTEJXFJCRFX-CMVGPNDKSA-N 1 2 714.126 5.736 50 0 KKAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+]([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)cc21 ZINC000150409036 571481359 /nfs/dbraw/zinc/48/13/59/571481359.db2.gz MMBCTEJXFJCRFX-SYBRLPANSA-N 1 2 714.126 5.736 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000150431561 571493717 /nfs/dbraw/zinc/49/37/17/571493717.db2.gz CRGYELFGIFDLIQ-HHHXNRCGSA-N 1 2 642.967 7.113 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)cc1 ZINC000169680917 571557330 /nfs/dbraw/zinc/55/73/30/571557330.db2.gz UIVXQKBPQQNHLQ-UZTOHYMASA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)cc1 ZINC000169680917 571557331 /nfs/dbraw/zinc/55/73/31/571557331.db2.gz UIVXQKBPQQNHLQ-UZTOHYMASA-N 1 2 557.638 5.096 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000169700317 571559040 /nfs/dbraw/zinc/55/90/40/571559040.db2.gz YJCVWDATHLBBNV-CZMLNRTDSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000169700317 571559042 /nfs/dbraw/zinc/55/90/42/571559042.db2.gz YJCVWDATHLBBNV-CZMLNRTDSA-N 1 2 541.478 6.964 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229601718 572155250 /nfs/dbraw/zinc/15/52/50/572155250.db2.gz SDMNBEJABAUBGL-IZJWOVIGSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229601718 572155252 /nfs/dbraw/zinc/15/52/52/572155252.db2.gz SDMNBEJABAUBGL-IZJWOVIGSA-N 1 2 570.601 5.406 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229605331 572156017 /nfs/dbraw/zinc/15/60/17/572156017.db2.gz MMXUILCWEYLKHK-XMFJDCMESA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229605331 572156018 /nfs/dbraw/zinc/15/60/18/572156018.db2.gz MMXUILCWEYLKHK-XMFJDCMESA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229618979 572157286 /nfs/dbraw/zinc/15/72/86/572157286.db2.gz MCLUGWMIYDFSRB-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229618979 572157292 /nfs/dbraw/zinc/15/72/92/572157292.db2.gz MCLUGWMIYDFSRB-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229652500 572158862 /nfs/dbraw/zinc/15/88/62/572158862.db2.gz AFZHKYXVJZOBBU-XMFJDCMESA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229652500 572158865 /nfs/dbraw/zinc/15/88/65/572158865.db2.gz AFZHKYXVJZOBBU-XMFJDCMESA-N 1 2 589.091 7.111 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000229852476 572160752 /nfs/dbraw/zinc/16/07/52/572160752.db2.gz YCCPIQFTOOLLBA-MSCJQJAMSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000229852476 572160756 /nfs/dbraw/zinc/16/07/56/572160756.db2.gz YCCPIQFTOOLLBA-MSCJQJAMSA-N 1 2 532.427 5.316 50 0 KKAALO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000230000479 572177749 /nfs/dbraw/zinc/17/77/49/572177749.db2.gz STOAPNMOTXHAIM-SOOJPDKZSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000230000479 572177750 /nfs/dbraw/zinc/17/77/50/572177750.db2.gz STOAPNMOTXHAIM-SOOJPDKZSA-N 1 2 556.618 5.686 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230077247 572182880 /nfs/dbraw/zinc/18/28/80/572182880.db2.gz NFPIZAOVZOWASG-VMPREFPWSA-N 1 2 515.723 6.313 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230077247 572182884 /nfs/dbraw/zinc/18/28/84/572182884.db2.gz NFPIZAOVZOWASG-VMPREFPWSA-N 1 2 515.723 6.313 50 0 KKAALO CC[C@H](C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000245329696 572236102 /nfs/dbraw/zinc/23/61/02/572236102.db2.gz VQCXRFFFOWXETK-ABYGYWHVSA-N 1 2 519.686 5.089 50 0 KKAALO CC[C@H](C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000245329696 572236105 /nfs/dbraw/zinc/23/61/05/572236105.db2.gz VQCXRFFFOWXETK-ABYGYWHVSA-N 1 2 519.686 5.089 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247872549 572247447 /nfs/dbraw/zinc/24/74/47/572247447.db2.gz RKZMISDPZMQPAD-LUIYPFIDSA-N 1 2 531.011 6.322 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247872549 572247448 /nfs/dbraw/zinc/24/74/48/572247448.db2.gz RKZMISDPZMQPAD-LUIYPFIDSA-N 1 2 531.011 6.322 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247932031 572249974 /nfs/dbraw/zinc/24/99/74/572249974.db2.gz SJGOZCKXYPTXHE-ZGFYEYRMSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247932031 572249975 /nfs/dbraw/zinc/24/99/75/572249975.db2.gz SJGOZCKXYPTXHE-ZGFYEYRMSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247940454 572249980 /nfs/dbraw/zinc/24/99/80/572249980.db2.gz WUAODBBQPJEWPB-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247940454 572249982 /nfs/dbraw/zinc/24/99/82/572249982.db2.gz WUAODBBQPJEWPB-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248004381 572251846 /nfs/dbraw/zinc/25/18/46/572251846.db2.gz SGVWOOUXZZGSKK-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248004381 572251849 /nfs/dbraw/zinc/25/18/49/572251849.db2.gz SGVWOOUXZZGSKK-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248123547 572254301 /nfs/dbraw/zinc/25/43/01/572254301.db2.gz GJKPHDMNCVZQEB-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248123547 572254303 /nfs/dbraw/zinc/25/43/03/572254303.db2.gz GJKPHDMNCVZQEB-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000248132596 572254685 /nfs/dbraw/zinc/25/46/85/572254685.db2.gz LOLZTPKNQFAKPE-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000248132596 572254687 /nfs/dbraw/zinc/25/46/87/572254687.db2.gz LOLZTPKNQFAKPE-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000248140447 572255271 /nfs/dbraw/zinc/25/52/71/572255271.db2.gz PMLQCFRCIHRQEF-FUABUCQOSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000248140447 572255272 /nfs/dbraw/zinc/25/52/72/572255272.db2.gz PMLQCFRCIHRQEF-FUABUCQOSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000248146188 572255514 /nfs/dbraw/zinc/25/55/14/572255514.db2.gz SJPVAXGBPOKESA-HATVSKDLSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000248146188 572255515 /nfs/dbraw/zinc/25/55/15/572255515.db2.gz SJPVAXGBPOKESA-HATVSKDLSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248155809 572255857 /nfs/dbraw/zinc/25/58/57/572255857.db2.gz ZBKGLBHREMMWRQ-GGVMLGSCSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248155809 572255859 /nfs/dbraw/zinc/25/58/59/572255859.db2.gz ZBKGLBHREMMWRQ-GGVMLGSCSA-N 1 2 605.488 6.439 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248177360 572256335 /nfs/dbraw/zinc/25/63/35/572256335.db2.gz ZRULEWIEPMSUTB-HXLKRRFRSA-N 1 2 554.646 6.375 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248177360 572256337 /nfs/dbraw/zinc/25/63/37/572256337.db2.gz ZRULEWIEPMSUTB-HXLKRRFRSA-N 1 2 554.646 6.375 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000248336490 572258273 /nfs/dbraw/zinc/25/82/73/572258273.db2.gz OMPBQKVPXHDZAL-JQDNXDNNSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000248336490 572258274 /nfs/dbraw/zinc/25/82/74/572258274.db2.gz OMPBQKVPXHDZAL-JQDNXDNNSA-N 1 2 566.872 5.970 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000248378360 572258591 /nfs/dbraw/zinc/25/85/91/572258591.db2.gz JHUBTVHPSKBNPP-BKKFENPESA-N 1 2 545.517 5.062 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000248378360 572258592 /nfs/dbraw/zinc/25/85/92/572258592.db2.gz JHUBTVHPSKBNPP-BKKFENPESA-N 1 2 545.517 5.062 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248380653 572258681 /nfs/dbraw/zinc/25/86/81/572258681.db2.gz QTWUYFYGPMEWTJ-NLCLVCPQSA-N 1 2 558.609 6.206 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248380653 572258682 /nfs/dbraw/zinc/25/86/82/572258682.db2.gz QTWUYFYGPMEWTJ-NLCLVCPQSA-N 1 2 558.609 6.206 50 0 KKAALO COc1ccc([C@H]([NH2+]Cc2ccccc2)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000252441269 572260925 /nfs/dbraw/zinc/26/09/25/572260925.db2.gz MTRCMXSXBNSWIM-HCZXJCLUSA-N 1 2 583.794 9.632 50 0 KKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc12 ZINC000252483756 572261612 /nfs/dbraw/zinc/26/16/12/572261612.db2.gz FHVPCUPCQSUQLW-OAHLLOKOSA-N 1 2 534.365 8.018 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000252517827 572262197 /nfs/dbraw/zinc/26/21/97/572262197.db2.gz SLSLNGFHWOQONH-HQMQMYHNSA-N 1 2 544.676 6.682 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000252517827 572262198 /nfs/dbraw/zinc/26/21/98/572262198.db2.gz SLSLNGFHWOQONH-HQMQMYHNSA-N 1 2 544.676 6.682 50 0 KKAALO CCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000252517827 572262199 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CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253375758 572282335 /nfs/dbraw/zinc/28/23/35/572282335.db2.gz QWKISXAUMLFMGF-ZPULPCPSSA-N 1 2 598.655 6.186 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000253389016 572283129 /nfs/dbraw/zinc/28/31/29/572283129.db2.gz YAKRMDUBMCJRFO-PIIWDFAUSA-N 1 2 520.674 5.162 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000253389016 572283130 /nfs/dbraw/zinc/28/31/30/572283130.db2.gz YAKRMDUBMCJRFO-PIIWDFAUSA-N 1 2 520.674 5.162 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000253389862 572283555 /nfs/dbraw/zinc/28/35/55/572283555.db2.gz XHQKDOQCUSFTIT-XAZDILKDSA-N 1 2 595.482 6.842 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000253389862 572283556 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KAGXMVQQPAECLR-KHCNLPSLSA-N 1 2 548.768 7.264 50 0 KKAALO COc1ccccc1C[N@@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@@H]2CCCO2)C1 ZINC000102436899 1069858112 /nfs/dbraw/zinc/85/81/12/1069858112.db2.gz KLRIDZYHZXDULX-QFIPXVFZSA-N 1 2 548.989 6.382 50 0 KKAALO COc1ccccc1C[N@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@@H]2CCCO2)C1 ZINC000102436899 1069858131 /nfs/dbraw/zinc/85/81/31/1069858131.db2.gz KLRIDZYHZXDULX-QFIPXVFZSA-N 1 2 548.989 6.382 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589908 1070958019 /nfs/dbraw/zinc/95/80/19/1070958019.db2.gz AFQLCWMWVKJBCF-CKPORNQBSA-N 1 2 560.631 5.655 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589908 1070958032 /nfs/dbraw/zinc/95/80/32/1070958032.db2.gz AFQLCWMWVKJBCF-CKPORNQBSA-N 1 2 560.631 5.655 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000102370235 1070962155 /nfs/dbraw/zinc/96/21/55/1070962155.db2.gz LIMKTMNBTIRLMK-OSZGUBSQSA-N 1 2 612.682 6.381 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000102370235 1070962163 /nfs/dbraw/zinc/96/21/63/1070962163.db2.gz LIMKTMNBTIRLMK-OSZGUBSQSA-N 1 2 612.682 6.381 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370218 1070962218 /nfs/dbraw/zinc/96/22/18/1070962218.db2.gz GATDCOANDSLCMG-HATVSKDLSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370218 1070962226 /nfs/dbraw/zinc/96/22/26/1070962226.db2.gz GATDCOANDSLCMG-HATVSKDLSA-N 1 2 589.091 7.109 50 0 KKAALO 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COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000230011459 1071247911 /nfs/dbraw/zinc/24/79/11/1071247911.db2.gz NIVHIMSOWHCRJM-XWSGIVAFSA-N 1 2 570.645 5.994 50 0 KKAALO CC(C)N(C(C)C)S(=O)(=O)c1ccc(NNC=C2c3ccccc3C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)[nH+]c1 ZINC000102921232 1071305510 /nfs/dbraw/zinc/30/55/10/1071305510.db2.gz CTLQPDRNUHHEDI-JLPGSUDCSA-N 1 2 587.624 5.053 50 0 KKAALO Cc1ccc(S(=O)(=O)c2ccc(N[NH+]=Cc3sc(=NS(=O)(=O)c4ccccc4)n(-c4ccccc4)c3Cl)cc2)cc1 ZINC000254478948 1072856404 /nfs/dbraw/zinc/85/64/04/1072856404.db2.gz LKHKQAWEGPIBRT-UHFFFAOYSA-N 1 2 623.181 6.069 50 0 KKAALO CC(C)c1ccc(CNc2cc(C(=O)NCCCn3cc[nH+]c3)cc(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000014533637 1072890757 /nfs/dbraw/zinc/89/07/57/1072890757.db2.gz KWAWLRYBCQNUPR-UHFFFAOYSA-N 1 2 531.682 5.240 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000014985488 1072894417 /nfs/dbraw/zinc/89/44/17/1072894417.db2.gz LJNZOAKZQQWEFU-UHFFFAOYSA-N 1 2 519.045 5.078 50 0 KKAALO COC(=O)c1ccc(C[N@@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1 ZINC000067641219 1072900657 /nfs/dbraw/zinc/90/06/57/1072900657.db2.gz INALKSLICRPRHC-QHCPKHFHSA-N 1 2 516.619 5.312 50 0 KKAALO COC(=O)c1ccc(C[N@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1 ZINC000067641219 1072900671 /nfs/dbraw/zinc/90/06/71/1072900671.db2.gz INALKSLICRPRHC-QHCPKHFHSA-N 1 2 516.619 5.312 50 0 KKAALO Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000001785084 551698978 /nfs/dbraw/zinc/69/89/78/551698978.db2.gz CFBXVUKMVULUKB-UHFFFAOYSA-N 1 2 579.615 8.043 50 0 KKAALO COc1ccc(Br)cc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177877 551783937 /nfs/dbraw/zinc/78/39/37/551783937.db2.gz RKEJLYPOTOYODZ-MHZLTWQESA-N 1 2 553.888 6.639 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)c1 ZINC000002183472 551785844 /nfs/dbraw/zinc/78/58/44/551785844.db2.gz LAUDBEONDHREQR-MXBOTTGLSA-N 1 2 500.727 7.254 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)c1 ZINC000002183472 551785847 /nfs/dbraw/zinc/78/58/47/551785847.db2.gz LAUDBEONDHREQR-MXBOTTGLSA-N 1 2 500.727 7.254 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc4ccccc4c3)c2cc1OC ZINC000002319332 552093555 /nfs/dbraw/zinc/09/35/55/552093555.db2.gz SZGKVJNERSADKC-UHFFFAOYSA-N 1 2 544.629 5.814 50 0 KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 ZINC000002326393 552095375 /nfs/dbraw/zinc/09/53/75/552095375.db2.gz KJCMMVGHEGUFMW-XHPQRKPJSA-N 1 2 500.986 5.306 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002726077 552167097 /nfs/dbraw/zinc/16/70/97/552167097.db2.gz DFGYPNACLBRTLO-LBPRGKRZSA-N 1 2 512.836 5.176 50 0 KKAALO O=C(c1cc(Br)c(Br)s1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000002781760 552188428 /nfs/dbraw/zinc/18/84/28/552188428.db2.gz MAUFCKFNTBOOQZ-UHFFFAOYSA-N 1 2 520.290 5.821 50 0 KKAALO Cc1c(C(=O)Nc2c(C)cc(Br)cc2C)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911881 552214868 /nfs/dbraw/zinc/21/48/68/552214868.db2.gz AKWSDXYNWWXRDD-UHFFFAOYSA-N 1 2 551.514 5.661 50 0 KKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1Cl ZINC000002974991 552246681 /nfs/dbraw/zinc/24/66/81/552246681.db2.gz LQICSXPUBUWDEK-UHFFFAOYSA-N 1 2 505.803 7.256 50 0 KKAALO CC[N@H+](CCCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)c1cccc(C)c1 ZINC000003035977 552271339 /nfs/dbraw/zinc/27/13/39/552271339.db2.gz LZRDAPIIXLCPRT-ZXVVBBHZSA-N 1 2 548.481 5.557 50 0 KKAALO CC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)c1cccc(C)c1 ZINC000003035977 552271341 /nfs/dbraw/zinc/27/13/41/552271341.db2.gz LZRDAPIIXLCPRT-ZXVVBBHZSA-N 1 2 548.481 5.557 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1cccc(C)c1 ZINC000003042039 552273182 /nfs/dbraw/zinc/27/31/82/552273182.db2.gz FQJWIUCUMDLHOH-UHFFFAOYSA-N 1 2 526.077 6.073 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1cccc(C)c1 ZINC000003042039 552273183 /nfs/dbraw/zinc/27/31/83/552273183.db2.gz FQJWIUCUMDLHOH-UHFFFAOYSA-N 1 2 526.077 6.073 50 0 KKAALO CC[N@H+](CCCNC(=O)c1cnn2c1nc(C)c(Cc1c(F)cccc1Cl)c2C)c1cccc(C)c1 ZINC000003042003 552273205 /nfs/dbraw/zinc/27/32/05/552273205.db2.gz CVRUTCNIIDCDHM-UHFFFAOYSA-N 1 2 508.041 5.684 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1cnn2c1nc(C)c(Cc1c(F)cccc1Cl)c2C)c1cccc(C)c1 ZINC000003042003 552273207 /nfs/dbraw/zinc/27/32/07/552273207.db2.gz CVRUTCNIIDCDHM-UHFFFAOYSA-N 1 2 508.041 5.684 50 0 KKAALO CCCC[N@H+](CCCNC(=O)CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)c1ccccc1 ZINC000003057042 552281200 /nfs/dbraw/zinc/28/12/00/552281200.db2.gz NPUKRRJTRWZYGW-SGWCAAJKSA-N 1 2 501.602 5.405 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)c1ccccc1 ZINC000003057042 552281201 /nfs/dbraw/zinc/28/12/01/552281201.db2.gz NPUKRRJTRWZYGW-SGWCAAJKSA-N 1 2 501.602 5.405 50 0 KKAALO CCCC[N@H+](CCCNC(=O)CN1C(=O)/C(=C\c2ccccc2F)Oc2ccccc21)c1ccccc1 ZINC000003058653 552281652 /nfs/dbraw/zinc/28/16/52/552281652.db2.gz VWUKVUCLVDXGIF-SGWCAAJKSA-N 1 2 501.602 5.405 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C\c2ccccc2F)Oc2ccccc21)c1ccccc1 ZINC000003058653 552281653 /nfs/dbraw/zinc/28/16/53/552281653.db2.gz VWUKVUCLVDXGIF-SGWCAAJKSA-N 1 2 501.602 5.405 50 0 KKAALO Cc1cccc(N2CC[NH+](Cn3c4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4oc3=S)CC2)c1C ZINC000003243568 552319700 /nfs/dbraw/zinc/31/97/00/552319700.db2.gz BEYORVPSCZSURZ-UHFFFAOYSA-N 1 2 543.114 5.815 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003265327 552328325 /nfs/dbraw/zinc/32/83/25/552328325.db2.gz VTTZWAWWUHPGBC-UHFFFAOYSA-N 1 2 586.691 5.113 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003265327 552328328 /nfs/dbraw/zinc/32/83/28/552328328.db2.gz VTTZWAWWUHPGBC-UHFFFAOYSA-N 1 2 586.691 5.113 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003289862 552339756 /nfs/dbraw/zinc/33/97/56/552339756.db2.gz SAMNELPCJUJUMC-LJAQVGFWSA-N 1 2 536.466 8.105 50 0 KKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2ccccc2OCc2c(Cl)cccc2Cl)cc1 ZINC000003315094 552353355 /nfs/dbraw/zinc/35/33/55/552353355.db2.gz YHKVGVQRVZHFQN-XIFFEERXSA-N 1 2 587.551 8.347 50 0 KKAALO CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C[N@H+](C)CCOc1ccc(Br)cc1 ZINC000003407502 552381475 /nfs/dbraw/zinc/38/14/75/552381475.db2.gz JOJOOQYATWSMKY-UHFFFAOYSA-N 1 2 551.890 5.957 50 0 KKAALO CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000003407502 552381477 /nfs/dbraw/zinc/38/14/77/552381477.db2.gz JOJOOQYATWSMKY-UHFFFAOYSA-N 1 2 551.890 5.957 50 0 KKAALO CC[C@@H](c1nnc(Sc2nc(C)nc3scc(-c4cccs4)c32)n1Cc1ccccc1)[NH+](C)C ZINC000003440107 552387202 /nfs/dbraw/zinc/38/72/02/552387202.db2.gz JAUWBNMYUYTTOB-IBGZPJMESA-N 1 2 506.726 6.532 50 0 KKAALO COc1ccc([C@H](CNC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)c2c[nH]c3ccccc32)cc1 ZINC000003486780 552390351 /nfs/dbraw/zinc/39/03/51/552390351.db2.gz GZQJVZULEZZSLR-PMERELPUSA-N 1 2 566.705 6.845 50 0 KKAALO COc1ccc([C@H](CNC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)c2c[nH]c3ccccc32)cc1 ZINC000003486780 552390353 /nfs/dbraw/zinc/39/03/53/552390353.db2.gz GZQJVZULEZZSLR-PMERELPUSA-N 1 2 566.705 6.845 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1 ZINC000004122955 552441680 /nfs/dbraw/zinc/44/16/80/552441680.db2.gz RASGRVXTUQXAHO-UHFFFAOYSA-N 1 2 537.487 5.464 50 0 KKAALO O=C(c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000004181680 552446589 /nfs/dbraw/zinc/44/65/89/552446589.db2.gz PGZGSCRAVSUWTI-UHFFFAOYSA-N 1 2 534.369 5.680 50 0 KKAALO O=C(C[NH+]1CCCCC1)Nc1c2cc(Br)ccc2oc1C(=O)c1ccc(Br)s1 ZINC000004489312 552461927 /nfs/dbraw/zinc/46/19/27/552461927.db2.gz WVPFRSWDNMXYCF-UHFFFAOYSA-N 1 2 526.250 5.675 50 0 KKAALO COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)ccc1OC(F)F ZINC000004786460 552482040 /nfs/dbraw/zinc/48/20/40/552482040.db2.gz CSGHNPXLWMUYFC-VWLOTQADSA-N 1 2 504.537 6.191 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCC(C(=O)OCC)(c2ccccc2)CC1 ZINC000005225922 552495814 /nfs/dbraw/zinc/49/58/14/552495814.db2.gz PSWRSAHUNDFIJM-UHFFFAOYSA-N 1 2 605.529 6.372 50 0 biogenic KKAALO Cc1[nH+]c2cc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)ccc2n1-c1ccccc1 ZINC000006198979 552570465 /nfs/dbraw/zinc/57/04/65/552570465.db2.gz IFAUKEIDEVPDJH-UHFFFAOYSA-N 1 2 518.683 5.889 50 0 KKAALO COc1ccc(OC)c(NC(=O)CSc2nc3ccc(Nc4nc(N5CCCCC5)[nH+]c(N5CCCCC5)n4)cc3s2)c1 ZINC000006289445 552578816 /nfs/dbraw/zinc/57/88/16/552578816.db2.gz AOMWCAMPIOUYDM-UHFFFAOYSA-N 1 2 620.805 5.954 50 0 KKAALO O=C(C[NH+]1CCC(=C(c2ccccc2)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000008385613 552991132 /nfs/dbraw/zinc/99/11/32/552991132.db2.gz MMKDNYBCVURXIA-UMSFTDKQSA-N 1 2 516.710 7.096 50 0 KKAALO O=C(c1cnn2c1nc(-c1ccc(Br)cc1)cc2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000008397124 552996384 /nfs/dbraw/zinc/99/63/84/552996384.db2.gz GKVMHUUKSPSYCO-UHFFFAOYSA-N 1 2 544.375 5.136 50 0 KKAALO Clc1ccc([C@H]2[C@@H](n3cc[nH+]c3)C(c3ccc(Br)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008411885 553009691 /nfs/dbraw/zinc/00/96/91/553009691.db2.gz KGBQLRVREQTODQ-ZEQRLZLVSA-N 1 2 546.683 7.813 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)[nH+]c(N4CCCCC4)n3)cc2s1)Nc1ccccc1F ZINC000008438285 553033555 /nfs/dbraw/zinc/03/35/55/553033555.db2.gz QAIMXGRABZAGBL-UHFFFAOYSA-N 1 2 578.743 6.075 50 0 KKAALO CCOc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1OCC ZINC000008590586 553082017 /nfs/dbraw/zinc/08/20/17/553082017.db2.gz VVRBJZCGBTYZAM-UHFFFAOYSA-N 1 2 509.528 7.355 50 0 KKAALO Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)CC2)c1 ZINC000008591322 553082296 /nfs/dbraw/zinc/08/22/96/553082296.db2.gz FCGBMZLQONWIAI-UHFFFAOYSA-N 1 2 513.686 5.218 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000008595422 553088984 /nfs/dbraw/zinc/08/89/84/553088984.db2.gz GLIGQIFRMIJITL-UHFFFAOYSA-N 1 2 595.729 5.852 50 0 KKAALO CCc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCc2ccc(OC)c(OC)c2)cc1 ZINC000008740648 553132417 /nfs/dbraw/zinc/13/24/17/553132417.db2.gz BVYBRRHOOSSDHL-UHFFFAOYSA-N 1 2 527.668 7.959 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009597979 553284128 /nfs/dbraw/zinc/28/41/28/553284128.db2.gz LBVXPWZYTOJPRX-UHFFFAOYSA-N 1 2 509.448 5.962 50 0 KKAALO COc1ccc(CCNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)cc1OC ZINC000009598435 553284619 /nfs/dbraw/zinc/28/46/19/553284619.db2.gz RISYPMJKECNTMH-SFTDATJTSA-N 1 2 532.685 5.120 50 0 KKAALO COc1ccc([C@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000009776253 553305384 /nfs/dbraw/zinc/30/53/84/553305384.db2.gz ROKARSMTKHHIHX-IHLOFXLRSA-N 1 2 524.665 5.052 50 0 KKAALO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1c(F)cccc1Cl ZINC000011785017 553342685 /nfs/dbraw/zinc/34/26/85/553342685.db2.gz XZSWECPGCRRPES-CLOONOSVSA-N 1 2 527.040 5.589 50 0 KKAALO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1c(F)cccc1Cl ZINC000011785017 553342688 /nfs/dbraw/zinc/34/26/88/553342688.db2.gz XZSWECPGCRRPES-CLOONOSVSA-N 1 2 527.040 5.589 50 0 KKAALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(I)c2)n2c3ccccc3[nH+]c2N1 ZINC000012416664 553365061 /nfs/dbraw/zinc/36/50/61/553365061.db2.gz ZMQYMHQQDGAJTF-JOCHJYFZSA-N 1 2 506.347 5.569 50 0 KKAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1C1CCCCC1)[NH+](C)C ZINC000012542721 553390857 /nfs/dbraw/zinc/39/08/57/553390857.db2.gz FMNHLMDSUZNPAL-GOSISDBHSA-N 1 2 504.022 6.199 50 0 KKAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000012630646 553405512 /nfs/dbraw/zinc/40/55/12/553405512.db2.gz BGEOMCHMLSPMET-UHFFFAOYSA-N 1 2 507.439 5.848 50 0 KKAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@@H+](C)CCOc1ccc(Cl)cc1 ZINC000012630646 553405514 /nfs/dbraw/zinc/40/55/14/553405514.db2.gz BGEOMCHMLSPMET-UHFFFAOYSA-N 1 2 507.439 5.848 50 0 KKAALO CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000013165410 553457451 /nfs/dbraw/zinc/45/74/51/553457451.db2.gz UPFDTIGQGWVKCS-UHFFFAOYSA-N 1 2 509.653 5.921 50 0 KKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000013804370 553491576 /nfs/dbraw/zinc/49/15/76/553491576.db2.gz UGMWTGSMWZVZKM-UHFFFAOYSA-N 1 2 511.451 5.892 50 0 KKAALO CC[C@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)n1C1CCCCC1)[NH+](C)C ZINC000016050351 553555047 /nfs/dbraw/zinc/55/50/47/553555047.db2.gz GYBUZUMFWHCYIZ-JOCHJYFZSA-N 1 2 512.749 6.267 50 0 KKAALO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N1c1ccc(F)cc1 ZINC000016478864 553565775 /nfs/dbraw/zinc/56/57/75/553565775.db2.gz ZLYQIQWLMDWGBG-GDLZYMKVSA-N 1 2 501.627 5.017 50 0 KKAALO COc1cc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@H]2c2ccccc2OC)c(OC)cc1Cl ZINC000016606909 553568944 /nfs/dbraw/zinc/56/89/44/553568944.db2.gz DEHPRESKILDBJI-VWLOTQADSA-N 1 2 504.974 5.752 50 0 KKAALO O=C(c1cc(-c2cccc(Br)c2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016676409 553571693 /nfs/dbraw/zinc/57/16/93/553571693.db2.gz OAILBDNUHSHYAN-JXMROGBWSA-N 1 2 512.451 6.136 50 0 KKAALO COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1 ZINC000017013644 553586300 /nfs/dbraw/zinc/58/63/00/553586300.db2.gz QSUUGKIVZBEROF-UHFFFAOYSA-N 1 2 509.676 5.626 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1C1CCCCC1)c1ccc(F)c(Oc2ccccc2)c1 ZINC000020123758 553591066 /nfs/dbraw/zinc/59/10/66/553591066.db2.gz RKYPFRYHIFPQBL-GGXMVOPNSA-N 1 2 506.618 6.183 50 0 KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)cc12 ZINC000020138514 553594289 /nfs/dbraw/zinc/59/42/89/553594289.db2.gz IZAPSPWEEURQDM-ROUUACIJSA-N 1 2 512.576 6.402 50 0 KKAALO O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019827954 553622623 /nfs/dbraw/zinc/62/26/23/553622623.db2.gz YQRYOHALEXNFKP-RMKNXTFCSA-N 1 2 502.445 6.680 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019891620 553630032 /nfs/dbraw/zinc/63/00/32/553630032.db2.gz HZHPIIDXNIQFIP-FUHWJXTLSA-N 1 2 509.985 5.216 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019891626 553630102 /nfs/dbraw/zinc/63/01/02/553630102.db2.gz HZHPIIDXNIQFIP-SJLPKXTDSA-N 1 2 509.985 5.216 50 0 KKAALO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019894478 553632094 /nfs/dbraw/zinc/63/20/94/553632094.db2.gz DREIFSDUOXOYET-IFMALSPDSA-N 1 2 503.956 5.155 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)NC[C@H](C)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000020321803 553637824 /nfs/dbraw/zinc/63/78/24/553637824.db2.gz MDHWMBROKSBYQP-NRFANRHFSA-N 1 2 532.088 5.040 50 0 KKAALO CC(C)(C)c1ccc(NC(=S)NCC[NH+]2CCN(C(=S)Nc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000020386907 553644111 /nfs/dbraw/zinc/64/41/11/553644111.db2.gz ZJDMQKOSUPAAJU-UHFFFAOYSA-N 1 2 511.805 5.583 50 0 KKAALO Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2[nH+]c(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1 ZINC000020532844 553670347 /nfs/dbraw/zinc/67/03/47/553670347.db2.gz PTEGOTQDZLHBJP-UHFFFAOYSA-N 1 2 507.438 6.468 50 0 KKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1cccc(Cl)c1C)CC(C)(C)O2 ZINC000020725650 553689909 /nfs/dbraw/zinc/68/99/09/553689909.db2.gz RZTPPWGFXBSIAY-DEOSSOPVSA-N 1 2 518.123 5.681 50 0 KKAALO C[C@H]1CC(C)(C)NC(=S)N1CCCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020107479 553690559 /nfs/dbraw/zinc/69/05/59/553690559.db2.gz KRLZEYZJEITFQG-LVXARBLLSA-N 1 2 513.151 5.101 50 0 KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(Cl)c3)oc21 ZINC000020730084 553691434 /nfs/dbraw/zinc/69/14/34/553691434.db2.gz AXBUAJQMNBQKPA-IBGZPJMESA-N 1 2 502.080 5.886 50 0 KKAALO CCC1=Nc2cc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2Sc2ccccc21 ZINC000085961526 553692544 /nfs/dbraw/zinc/69/25/44/553692544.db2.gz FVLPZZNZJPXJNM-UHFFFAOYSA-N 1 2 505.087 5.887 50 0 KKAALO COC(=O)CN1C(c2cccc(Br)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000095469117 553701048 /nfs/dbraw/zinc/70/10/48/553701048.db2.gz SGOMOGQTPSPSSV-QFIPXVFZSA-N 1 2 514.217 5.868 50 0 KKAALO CC[C@@H]([NH2+]CCc1c[nH]c[nH+]1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000095483240 553702151 /nfs/dbraw/zinc/70/21/51/553702151.db2.gz FVYDEFFRIPCAPW-AUSIDOKSSA-N 1 2 525.103 5.395 50 0 KKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)c1ccc2c(c1)OCCO2 ZINC000021158748 553708099 /nfs/dbraw/zinc/70/80/99/553708099.db2.gz KCIXOUMFDIXBBR-FQEVSTJZSA-N 1 2 514.601 5.089 50 0 KKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2 ZINC000021159010 553708143 /nfs/dbraw/zinc/70/81/43/553708143.db2.gz BBEXPODVEVKCQF-HXUWFJFHSA-N 1 2 514.601 5.089 50 0 KKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021162242 553708301 /nfs/dbraw/zinc/70/83/01/553708301.db2.gz SPFBKBRGAYYLAS-UHFFFAOYSA-N 1 2 500.618 5.545 50 0 KKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000021162671 553708732 /nfs/dbraw/zinc/70/87/32/553708732.db2.gz PSNITESGYKQYMI-JOCHJYFZSA-N 1 2 510.638 5.258 50 0 KKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccc2Br)CC1 ZINC000021162967 553708963 /nfs/dbraw/zinc/70/89/63/553708963.db2.gz SESUVCPICZDEEP-UHFFFAOYSA-N 1 2 517.471 5.688 50 0 KKAALO CC(C)c1cc(Br)c(NC(=O)NCC[NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)c(Br)c1 ZINC000095739717 553711234 /nfs/dbraw/zinc/71/12/34/553711234.db2.gz BHLUCRNNBFGDJK-UHFFFAOYSA-N 1 2 594.274 5.088 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000021548846 553712218 /nfs/dbraw/zinc/71/22/18/553712218.db2.gz DUZCAPDMIWOKBQ-IENJSVCTSA-N 1 2 524.664 5.128 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000021548846 553712219 /nfs/dbraw/zinc/71/22/19/553712219.db2.gz DUZCAPDMIWOKBQ-IENJSVCTSA-N 1 2 524.664 5.128 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Cl)c1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000096022036 553719195 /nfs/dbraw/zinc/71/91/95/553719195.db2.gz XKKXKCDNVNIZDB-LJAQVGFWSA-N 1 2 536.466 8.105 50 0 KKAALO CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1 ZINC000022063685 553725382 /nfs/dbraw/zinc/72/53/82/553725382.db2.gz HJCCZIABCSDUPE-UHFFFAOYSA-N 1 2 528.656 7.353 50 0 in-vitro KKAALO CCOc1ccc(C2=C(C(=O)Nc3cc(OC)c(Cl)cc3OC)[C@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000096191718 553727505 /nfs/dbraw/zinc/72/75/05/553727505.db2.gz ALNFOLIZJQTTOR-INIZCTEOSA-N 1 2 519.001 5.818 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000096287417 553738296 /nfs/dbraw/zinc/73/82/96/553738296.db2.gz WBJZWYRBFCLYMH-UHFFFAOYSA-N 1 2 530.672 6.252 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)NC(C)(C)C)CC2)c1 ZINC000096287413 553738365 /nfs/dbraw/zinc/73/83/65/553738365.db2.gz NFUNIAUSMFZGTI-UHFFFAOYSA-N 1 2 525.697 5.919 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000096288294 553739452 /nfs/dbraw/zinc/73/94/52/553739452.db2.gz LBWOYBRNPRUGED-UHFFFAOYSA-N 1 2 530.672 5.838 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096288514 553739992 /nfs/dbraw/zinc/73/99/92/553739992.db2.gz FOVIWNPDNPKQDA-UHFFFAOYSA-N 1 2 511.025 6.181 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000096288619 553740600 /nfs/dbraw/zinc/74/06/00/553740600.db2.gz FZGODTNGSKDSHX-UHFFFAOYSA-N 1 2 521.064 6.588 50 0 KKAALO COc1cccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022784275 553749764 /nfs/dbraw/zinc/74/97/64/553749764.db2.gz FLICUAYOJLBQRD-HHHXNRCGSA-N 1 2 525.678 5.310 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(F)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022784269 553749901 /nfs/dbraw/zinc/74/99/01/553749901.db2.gz QWMRWHOZBJXVSR-SANMLTNESA-N 1 2 513.642 5.441 50 0 KKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317591 553750490 /nfs/dbraw/zinc/75/04/90/553750490.db2.gz CXRVYRAVWVKNHD-UHFFFAOYSA-N 1 2 515.872 6.176 50 0 KKAALO CCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000022790678 553750578 /nfs/dbraw/zinc/75/05/78/553750578.db2.gz ZTAMFMMZHULSBR-XRKRLSELSA-N 1 2 518.057 5.168 50 0 KKAALO O=C1C([C@H](c2ccc(Cl)cc2Cl)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000022795447 553750817 /nfs/dbraw/zinc/75/08/17/553750817.db2.gz UUAQGLNXIOCCDT-QFIPXVFZSA-N 1 2 540.476 5.970 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336248 553774112 /nfs/dbraw/zinc/77/41/12/553774112.db2.gz HYCIOMNKXABOFH-MHZLTWQESA-N 1 2 513.465 5.783 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023336449 553774136 /nfs/dbraw/zinc/77/41/36/553774136.db2.gz HGECYZCTXHELPR-NDEPHWFRSA-N 1 2 509.046 5.138 50 0 KKAALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000023402450 553774815 /nfs/dbraw/zinc/77/48/15/553774815.db2.gz SQDZVMRMMMNTHI-OAQYLSRUSA-N 1 2 521.752 6.171 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023424923 553775109 /nfs/dbraw/zinc/77/51/09/553775109.db2.gz VWGZUICVLZRUEP-DFHRPNOPSA-N 1 2 509.046 5.218 50 0 KKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023432960 553775879 /nfs/dbraw/zinc/77/58/79/553775879.db2.gz RZUOIDCCPOMHGG-NFQMXDRXSA-N 1 2 515.000 5.488 50 0 KKAALO O=C(Cc1ccccc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023433002 553775962 /nfs/dbraw/zinc/77/59/62/553775962.db2.gz ASQXWHLENDOYFC-SANMLTNESA-N 1 2 516.991 6.004 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023431840 553775978 /nfs/dbraw/zinc/77/59/78/553775978.db2.gz SCDQRZRFEPEDRZ-XMMPIXPASA-N 1 2 500.426 5.113 50 0 KKAALO COc1ccccc1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023436809 553777055 /nfs/dbraw/zinc/77/70/55/553777055.db2.gz QKOKPQBUWGMDIW-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)nn1C ZINC000023437807 553777381 /nfs/dbraw/zinc/77/73/81/553777381.db2.gz KFQPOYXCUJIGHM-DEOSSOPVSA-N 1 2 520.983 5.117 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c(C)o1 ZINC000023438090 553777423 /nfs/dbraw/zinc/77/74/23/553777423.db2.gz GMVHTOFYFBEZAA-VWLOTQADSA-N 1 2 520.979 6.285 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023438641 553777669 /nfs/dbraw/zinc/77/76/69/553777669.db2.gz ITKWYKVDDQCRQS-AREMUKBSSA-N 1 2 516.991 6.383 50 0 KKAALO Cc1cccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023439330 553777907 /nfs/dbraw/zinc/77/79/07/553777907.db2.gz CBAFILBFTXQYEL-AREMUKBSSA-N 1 2 516.991 6.383 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023440054 553778270 /nfs/dbraw/zinc/77/82/70/553778270.db2.gz FRZBTTBHXJSMEX-RUZDIDTESA-N 1 2 514.453 5.421 50 0 KKAALO O=C(c1cc(F)ccc1F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440686 553778577 /nfs/dbraw/zinc/77/85/77/553778577.db2.gz CZMNLTFDMDWJAG-VWLOTQADSA-N 1 2 506.927 5.612 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023441551 553778837 /nfs/dbraw/zinc/77/88/37/553778837.db2.gz SQFIMXWLLDQJDF-JOCHJYFZSA-N 1 2 508.993 6.136 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023442344 553779102 /nfs/dbraw/zinc/77/91/02/553779102.db2.gz NNBZKNXXSVBNCW-SANMLTNESA-N 1 2 527.448 5.496 50 0 KKAALO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023444513 553779681 /nfs/dbraw/zinc/77/96/81/553779681.db2.gz DFFKGQKBILLJIB-VMPREFPWSA-N 1 2 535.084 5.723 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023445696 553779982 /nfs/dbraw/zinc/77/99/82/553779982.db2.gz LHYXJMNGFAYCLN-XMMPIXPASA-N 1 2 513.059 5.212 50 0 KKAALO Cc1ccccc1S(=O)(=O)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000023451255 553782206 /nfs/dbraw/zinc/78/22/06/553782206.db2.gz XHPNUOGIZWCESW-SANMLTNESA-N 1 2 518.601 5.126 50 0 KKAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023454106 553783259 /nfs/dbraw/zinc/78/32/59/553783259.db2.gz YPRPXFYUAJXIIC-MHZLTWQESA-N 1 2 529.102 5.230 50 0 KKAALO C[C@H](NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2)c1ccccc1Br ZINC000023508156 553787226 /nfs/dbraw/zinc/78/72/26/553787226.db2.gz YOVYVFYYVXJAMT-IBGZPJMESA-N 1 2 500.440 6.047 50 0 KKAALO C[C@H](NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2)c1ccccc1Br ZINC000023508156 553787229 /nfs/dbraw/zinc/78/72/29/553787229.db2.gz YOVYVFYYVXJAMT-IBGZPJMESA-N 1 2 500.440 6.047 50 0 KKAALO Cc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(Cl)c5)n4)c3)CC2)cc1 ZINC000025142309 553793429 /nfs/dbraw/zinc/79/34/29/553793429.db2.gz TWKWXBSEJJZJKS-UHFFFAOYSA-N 1 2 503.002 5.089 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)OCc2cccc(Cl)c2)c1 ZINC000025145163 553794786 /nfs/dbraw/zinc/79/47/86/553794786.db2.gz AQCGBJXNVCQFPR-MUUNZHRXSA-N 1 2 519.041 6.119 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2ccc(Cl)cc2)c1 ZINC000025145831 553795014 /nfs/dbraw/zinc/79/50/14/553795014.db2.gz PAKOICLAZHHHHE-AREMUKBSSA-N 1 2 505.083 6.579 50 0 KKAALO COc1cc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(Cl)c5)n4)c3)CC2)ccc1F ZINC000025147874 553795556 /nfs/dbraw/zinc/79/55/56/553795556.db2.gz XILKOPFNXBLXDY-UHFFFAOYSA-N 1 2 506.965 5.163 50 0 KKAALO O=C(c1cccc2ccccc21)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000025148463 553795911 /nfs/dbraw/zinc/79/59/11/553795911.db2.gz SYPZRGPKUDBFJI-LJAQVGFWSA-N 1 2 521.007 6.487 50 0 KKAALO COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(CCc4c[nH+]c[nH]4)C(=O)c4cc5nc(-c6ccc(OC)cc6)cc(C(F)(F)F)n5n4)cc3n2)cc1 ZINC000097949293 553801063 /nfs/dbraw/zinc/80/10/63/553801063.db2.gz PKPCTBUODNUUCE-UHFFFAOYSA-N 1 2 749.632 6.409 50 0 KKAALO COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(CCc4c[nH]c[nH+]4)C(=O)c4cc5nc(-c6ccc(OC)cc6)cc(C(F)(F)F)n5n4)cc3n2)cc1 ZINC000097949293 553801068 /nfs/dbraw/zinc/80/10/68/553801068.db2.gz PKPCTBUODNUUCE-UHFFFAOYSA-N 1 2 749.632 6.409 50 0 KKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)c3cc(Br)ccc3n2)cc1C ZINC000097949330 553801401 /nfs/dbraw/zinc/80/14/01/553801401.db2.gz YXQCPEPCYYITTG-UHFFFAOYSA-N 1 2 532.457 6.378 50 0 KKAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1[nH+]cc(C)c(OC)c1C)n2Cc1ccco1 ZINC000025159928 553801536 /nfs/dbraw/zinc/80/15/36/553801536.db2.gz FXSHJPPRNARSHD-UHFFFAOYSA-N 1 2 514.673 5.021 50 0 KKAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc43)CC2)c1 ZINC000097949339 553801741 /nfs/dbraw/zinc/80/17/41/553801741.db2.gz ZYLOIZVATMBWJR-UHFFFAOYSA-N 1 2 560.492 5.948 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097951067 553807010 /nfs/dbraw/zinc/80/70/10/553807010.db2.gz CQIZUKHZVDGYSF-UXHICEINSA-N 1 2 538.401 5.808 50 0 KKAALO O=c1c2ccccc2nc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)n1CCC[NH+]1CCOCC1 ZINC000025702727 553813039 /nfs/dbraw/zinc/81/30/39/553813039.db2.gz OFOCHPJZPPWXHQ-SANMLTNESA-N 1 2 506.071 5.654 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)Nc4cccc5ccccc54)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953010 553818469 /nfs/dbraw/zinc/81/84/69/553818469.db2.gz CJOYNDYXMYWKIF-UHFFFAOYSA-N 1 2 547.105 5.973 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)Nc4cccc5ccccc54)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953010 553818470 /nfs/dbraw/zinc/81/84/70/553818470.db2.gz CJOYNDYXMYWKIF-UHFFFAOYSA-N 1 2 547.105 5.973 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097956019 553835702 /nfs/dbraw/zinc/83/57/02/553835702.db2.gz ILXIVYPQHDRIAY-PRTIDBOQSA-N 1 2 557.713 7.208 50 0 KKAALO CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c2)C(=O)C[C@@H]1c1ccccc1C ZINC000097956196 553836634 /nfs/dbraw/zinc/83/66/34/553836634.db2.gz XCUMFAQSQZMSHX-ISYDNLPHSA-N 1 2 591.752 5.819 50 0 KKAALO O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000029493111 553846075 /nfs/dbraw/zinc/84/60/75/553846075.db2.gz LMCCGTBRVLLOFZ-UHFFFAOYSA-N 1 2 672.251 5.057 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000029749407 553851871 /nfs/dbraw/zinc/85/18/71/553851871.db2.gz MMPOGZAXASYOCO-LDLOPFEMSA-N 1 2 557.075 5.025 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC[N@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752700 553854394 /nfs/dbraw/zinc/85/43/94/553854394.db2.gz UQNAEPGWDQYDQJ-FIRIVFDPSA-N 1 2 541.692 5.354 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC[N@@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752700 553854397 /nfs/dbraw/zinc/85/43/97/553854397.db2.gz UQNAEPGWDQYDQJ-FIRIVFDPSA-N 1 2 541.692 5.354 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963443 553890041 /nfs/dbraw/zinc/89/00/41/553890041.db2.gz VKBGGDVTPWHVGX-SFTDATJTSA-N 1 2 581.760 5.012 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963443 553890047 /nfs/dbraw/zinc/89/00/47/553890047.db2.gz VKBGGDVTPWHVGX-SFTDATJTSA-N 1 2 581.760 5.012 50 0 KKAALO COc1ccc(CSc2nnc3n2c2sc4c(c2c(=O)n3-c2ccccc2)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000033354439 553929720 /nfs/dbraw/zinc/92/97/20/553929720.db2.gz IFWWDHYYWMCJDC-UHFFFAOYSA-N 1 2 565.724 5.954 50 0 KKAALO COc1ccc(CSc2nnc3n2c2sc4c(c2c(=O)n3-c2ccccc2)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000033354439 553929721 /nfs/dbraw/zinc/92/97/21/553929721.db2.gz IFWWDHYYWMCJDC-UHFFFAOYSA-N 1 2 565.724 5.954 50 0 KKAALO NC(=O)CSC1=[NH+][C@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000097970834 553958614 /nfs/dbraw/zinc/95/86/14/553958614.db2.gz QOXQMYCOBBYBMQ-CZIOWHBQSA-N 1 2 547.316 5.952 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@H](c2ccc(O)cc2)C2=C(N1)C(=Cc1ccc(OC(F)F)cc1)CCC2)c1ccccc1 ZINC000097970783 553958700 /nfs/dbraw/zinc/95/87/00/553958700.db2.gz FCAXCQFLAFBCHI-LPLIBWRKSA-N 1 2 589.708 7.690 50 0 KKAALO O=C(c1cc(-c2cccc3ccccc32)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033405722 553958937 /nfs/dbraw/zinc/95/89/37/553958937.db2.gz BBZJWHGPYANQKI-UHFFFAOYSA-N 1 2 501.586 5.742 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033574781 553963235 /nfs/dbraw/zinc/96/32/35/553963235.db2.gz NNPOSMMLUVYEFI-UHFFFAOYSA-N 1 2 501.671 6.645 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033574781 553963232 /nfs/dbraw/zinc/96/32/32/553963232.db2.gz NNPOSMMLUVYEFI-UHFFFAOYSA-N 1 2 501.671 6.645 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033742342 553971644 /nfs/dbraw/zinc/97/16/44/553971644.db2.gz IERHFAUKMWEGFG-QHCPKHFHSA-N 1 2 515.698 7.035 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033742342 553971641 /nfs/dbraw/zinc/97/16/41/553971641.db2.gz IERHFAUKMWEGFG-QHCPKHFHSA-N 1 2 515.698 7.035 50 0 KKAALO CCOC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)C[N@H+](C)CCOc1ccc(Br)cc1 ZINC000097981596 553995803 /nfs/dbraw/zinc/99/58/03/553995803.db2.gz OIULHBPTWWGIDQ-UHFFFAOYSA-N 1 2 531.472 5.612 50 0 KKAALO CCOC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)C[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000097981596 553995806 /nfs/dbraw/zinc/99/58/06/553995806.db2.gz OIULHBPTWWGIDQ-UHFFFAOYSA-N 1 2 531.472 5.612 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2csc(-c3ccccc3OCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000034723236 553996398 /nfs/dbraw/zinc/99/63/98/553996398.db2.gz OSEBVJUWJABNTI-UHFFFAOYSA-N 1 2 506.455 5.100 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788402 554005947 /nfs/dbraw/zinc/00/59/47/554005947.db2.gz SYFNOZWMZGTSPS-GDLZYMKVSA-N 1 2 519.686 5.162 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788402 554005950 /nfs/dbraw/zinc/00/59/50/554005950.db2.gz SYFNOZWMZGTSPS-GDLZYMKVSA-N 1 2 519.686 5.162 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000034788670 554006266 /nfs/dbraw/zinc/00/62/66/554006266.db2.gz NDNPZDNZAHOYGQ-SSEXGKCCSA-N 1 2 527.665 5.363 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000034788670 554006269 /nfs/dbraw/zinc/00/62/69/554006269.db2.gz NDNPZDNZAHOYGQ-SSEXGKCCSA-N 1 2 527.665 5.363 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788930 554006724 /nfs/dbraw/zinc/00/67/24/554006724.db2.gz GJDHGNMZGMQEKD-GDLZYMKVSA-N 1 2 534.701 5.725 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788930 554006726 /nfs/dbraw/zinc/00/67/26/554006726.db2.gz GJDHGNMZGMQEKD-GDLZYMKVSA-N 1 2 534.701 5.725 50 0 KKAALO Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCC[NH+]3CCOCC3)ncc2c1 ZINC000034802946 554009161 /nfs/dbraw/zinc/00/91/61/554009161.db2.gz DVRSTRMZTAPMKO-UHFFFAOYSA-N 1 2 535.570 5.620 50 0 KKAALO O=C(c1ccccc1)[C@H]1CN(Nc2ccccc2)C(c2ccccc2)=C(C[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000034807388 554009431 /nfs/dbraw/zinc/00/94/31/554009431.db2.gz ADWLHQQAIUTLHF-JHOUSYSJSA-N 1 2 529.684 6.356 50 0 KKAALO CCOP(=O)(OCC)[C@@H]([NH2+]Cc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000097984664 554017932 /nfs/dbraw/zinc/01/79/32/554017932.db2.gz ZISJNPFXXQYMMC-MGBGTMOVSA-N 1 2 551.627 8.261 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915533 554029933 /nfs/dbraw/zinc/02/99/33/554029933.db2.gz VHTJJLVCOBJCOA-HHHXNRCGSA-N 1 2 523.471 5.482 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3c4ccccc4n(CCc4ccccc4)c3n1)C[N@@H+](C)CC2 ZINC000098003528 554054786 /nfs/dbraw/zinc/05/47/86/554054786.db2.gz PNQWZSFIFVHOAC-UHFFFAOYSA-N 1 2 586.743 5.179 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3c4ccccc4n(CCc4ccccc4)c3n1)C[N@H+](C)CC2 ZINC000098003528 554054789 /nfs/dbraw/zinc/05/47/89/554054789.db2.gz PNQWZSFIFVHOAC-UHFFFAOYSA-N 1 2 586.743 5.179 50 0 KKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000035681693 554062872 /nfs/dbraw/zinc/06/28/72/554062872.db2.gz GFRVEBQIOSNEHY-SANMLTNESA-N 1 2 525.678 6.033 50 0 KKAALO O=C(CCC1CCCC1)Oc1ccccc1-c1[nH+]c2ccc(Br)cn2c1NC1CCCCC1 ZINC000035703200 554064425 /nfs/dbraw/zinc/06/44/25/554064425.db2.gz ARRJNHRQKVYFAN-UHFFFAOYSA-N 1 2 510.476 7.384 50 0 KKAALO COC(=O)c1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000098009003 554068497 /nfs/dbraw/zinc/06/84/97/554068497.db2.gz ZFFYVXQVVVYHBO-RUZDIDTESA-N 1 2 532.984 5.421 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1Cc1ccc(C)cc1 ZINC000035769506 554072558 /nfs/dbraw/zinc/07/25/58/554072558.db2.gz QAEBNUGFEPRWDO-UHFFFAOYSA-N 1 2 514.695 5.301 50 0 KKAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4Cl)CC3)n21 ZINC000098010780 554074301 /nfs/dbraw/zinc/07/43/01/554074301.db2.gz TUYRVAUHQWEBFW-UHFFFAOYSA-N 1 2 531.081 6.144 50 0 KKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(CC)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035806945 554075964 /nfs/dbraw/zinc/07/59/64/554075964.db2.gz WGRUTXBAHNVEGK-UHFFFAOYSA-N 1 2 505.106 6.287 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000035807781 554076572 /nfs/dbraw/zinc/07/65/72/554076572.db2.gz UPFFYNSUKFEAEB-UHFFFAOYSA-N 1 2 519.642 6.105 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000035807781 554076574 /nfs/dbraw/zinc/07/65/74/554076574.db2.gz UPFFYNSUKFEAEB-UHFFFAOYSA-N 1 2 519.642 6.105 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815589 554078218 /nfs/dbraw/zinc/07/82/18/554078218.db2.gz QUMPDPWIUSUAOS-UHFFFAOYSA-N 1 2 518.126 7.159 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815589 554078220 /nfs/dbraw/zinc/07/82/20/554078220.db2.gz QUMPDPWIUSUAOS-UHFFFAOYSA-N 1 2 518.126 7.159 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815594 554078225 /nfs/dbraw/zinc/07/82/25/554078225.db2.gz FUSBJDBGWJXYDK-QHCPKHFHSA-N 1 2 532.153 7.549 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815594 554078227 /nfs/dbraw/zinc/07/82/27/554078227.db2.gz FUSBJDBGWJXYDK-QHCPKHFHSA-N 1 2 532.153 7.549 50 0 KKAALO COCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815653 554078367 /nfs/dbraw/zinc/07/83/67/554078367.db2.gz KBPGNKZFUMZPIE-UHFFFAOYSA-N 1 2 513.707 6.052 50 0 KKAALO COCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815653 554078370 /nfs/dbraw/zinc/07/83/70/554078370.db2.gz KBPGNKZFUMZPIE-UHFFFAOYSA-N 1 2 513.707 6.052 50 0 KKAALO CCOC(=O)[C@@H](C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843663 554082144 /nfs/dbraw/zinc/08/21/44/554082144.db2.gz QYFALJZUTHPYSU-HXUWFJFHSA-N 1 2 532.512 5.956 50 0 KKAALO CCOC(=O)[C@@H](C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843663 554082147 /nfs/dbraw/zinc/08/21/47/554082147.db2.gz QYFALJZUTHPYSU-HXUWFJFHSA-N 1 2 532.512 5.956 50 0 KKAALO CCCCCCC(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@H+](CC)C4)CC1 ZINC000035868035 554084969 /nfs/dbraw/zinc/08/49/69/554084969.db2.gz ICCDUTOYZBUWDJ-UHFFFAOYSA-N 1 2 505.732 5.279 50 0 KKAALO CCCCCCC(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@@H+](CC)C4)CC1 ZINC000035868035 554084971 /nfs/dbraw/zinc/08/49/71/554084971.db2.gz ICCDUTOYZBUWDJ-UHFFFAOYSA-N 1 2 505.732 5.279 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5ccccc5F)CC4)c32)C1 ZINC000035868063 554084975 /nfs/dbraw/zinc/08/49/75/554084975.db2.gz BCFMWUBKHGWVMH-UHFFFAOYSA-N 1 2 530.673 5.153 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5ccccc5F)CC4)c32)C1 ZINC000035868063 554084977 /nfs/dbraw/zinc/08/49/77/554084977.db2.gz BCFMWUBKHGWVMH-UHFFFAOYSA-N 1 2 530.673 5.153 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5ccc(C)cc5)CC4)c32)C1 ZINC000035868062 554085118 /nfs/dbraw/zinc/08/51/18/554085118.db2.gz YCKUDIWPWJNXJJ-UHFFFAOYSA-N 1 2 526.710 5.323 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5ccc(C)cc5)CC4)c32)C1 ZINC000035868062 554085115 /nfs/dbraw/zinc/08/51/15/554085115.db2.gz YCKUDIWPWJNXJJ-UHFFFAOYSA-N 1 2 526.710 5.323 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035888305 554089316 /nfs/dbraw/zinc/08/93/16/554089316.db2.gz JKRJFMHXRLVBCH-DEOSSOPVSA-N 1 2 502.014 5.416 50 0 KKAALO Cc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C(C)C ZINC000035891284 554090388 /nfs/dbraw/zinc/09/03/88/554090388.db2.gz OLJPUZOQNSQSKK-UHFFFAOYSA-N 1 2 522.568 5.244 50 0 KKAALO Cn1cc([C@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc2)c2ccccc21 ZINC000035891412 554090687 /nfs/dbraw/zinc/09/06/87/554090687.db2.gz SZSUKWBBQZWUGG-RUZDIDTESA-N 1 2 516.041 5.427 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCc3ccccc3)o2)[nH+]1 ZINC000098015234 554097217 /nfs/dbraw/zinc/09/72/17/554097217.db2.gz WGMXWGKQJUQZPL-UHFFFAOYSA-N 1 2 567.637 5.946 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c(C)c(C)[nH+]3)c2)C1 ZINC000098015327 554098070 /nfs/dbraw/zinc/09/80/70/554098070.db2.gz RHMMTBIVGNCBGQ-AREMUKBSSA-N 1 2 641.760 6.146 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015372 554098438 /nfs/dbraw/zinc/09/84/38/554098438.db2.gz DKIHOBMICVQYGO-SANMLTNESA-N 1 2 585.696 5.640 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015374 554098713 /nfs/dbraw/zinc/09/87/13/554098713.db2.gz XJEHNPWEYONMPA-AREMUKBSSA-N 1 2 641.760 6.146 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccccc5Cl)CC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015416 554099137 /nfs/dbraw/zinc/09/91/37/554099137.db2.gz KVKJXRBKBAEFJZ-AREMUKBSSA-N 1 2 608.208 5.781 50 0 KKAALO Cc1ccc(-n2c(SCc3nc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cs3)nnc2-c2ccccc2Cl)cc1 ZINC000098017511 554108763 /nfs/dbraw/zinc/10/87/63/554108763.db2.gz ZUALCBIPNDTMRH-UHFFFAOYSA-N 1 2 645.210 6.332 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)c(OC)c1 ZINC000098019924 554115328 /nfs/dbraw/zinc/11/53/28/554115328.db2.gz TUZMGHKPQSLVNB-UHFFFAOYSA-N 1 2 581.738 6.908 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)c(OC)c1 ZINC000098019924 554115331 /nfs/dbraw/zinc/11/53/31/554115331.db2.gz TUZMGHKPQSLVNB-UHFFFAOYSA-N 1 2 581.738 6.908 50 0 KKAALO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cccc(C(F)(F)F)c3)c[nH]c21 ZINC000098022865 554119740 /nfs/dbraw/zinc/11/97/40/554119740.db2.gz BAKMTLGHXJPMKF-SANMLTNESA-N 1 2 563.620 6.344 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000098022909 554120016 /nfs/dbraw/zinc/12/00/16/554120016.db2.gz UHUBFUYTUASDPJ-UHFFFAOYSA-N 1 2 561.630 5.064 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)N3CCCC3)cc2)[nH+]1 ZINC000036028448 554141790 /nfs/dbraw/zinc/14/17/90/554141790.db2.gz ZMONBAGBWHSCDW-UHFFFAOYSA-N 1 2 522.118 5.547 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N(C)C4CCCCC4)cc(C)[nH+]3)c2)CC1 ZINC000036029341 554141814 /nfs/dbraw/zinc/14/18/14/554141814.db2.gz ZYHWWSZNZUQESZ-UHFFFAOYSA-N 1 2 510.704 5.262 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3ccccc3)cc2)[nH+]1 ZINC000036053829 554158828 /nfs/dbraw/zinc/15/88/28/554158828.db2.gz UHLJTKVZIYQIIF-UHFFFAOYSA-N 1 2 527.669 5.473 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000098048293 554161032 /nfs/dbraw/zinc/16/10/32/554161032.db2.gz MMUKCROYAHFYKM-FQEVSTJZSA-N 1 2 641.813 5.340 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063987 554162509 /nfs/dbraw/zinc/16/25/09/554162509.db2.gz QVTJSKQWAJMOLW-UHFFFAOYSA-N 1 2 517.004 6.123 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063987 554162511 /nfs/dbraw/zinc/16/25/11/554162511.db2.gz QVTJSKQWAJMOLW-UHFFFAOYSA-N 1 2 517.004 6.123 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)N3CCCC3)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000036064107 554162915 /nfs/dbraw/zinc/16/29/15/554162915.db2.gz SJHWRTSXCYIXKN-UHFFFAOYSA-N 1 2 505.663 5.087 50 0 KKAALO CCOc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N(C)Cc3ccccc3)co2)cc1 ZINC000036065641 554164511 /nfs/dbraw/zinc/16/45/11/554164511.db2.gz ORIDZCAPYUXWKV-UHFFFAOYSA-N 1 2 522.649 6.072 50 0 KKAALO CCOc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N(C)Cc3ccccc3)co2)cc1 ZINC000036065641 554164514 /nfs/dbraw/zinc/16/45/14/554164514.db2.gz ORIDZCAPYUXWKV-UHFFFAOYSA-N 1 2 522.649 6.072 50 0 KKAALO COc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2NCc2ccc(F)cc2)c1 ZINC000098049705 554168224 /nfs/dbraw/zinc/16/82/24/554168224.db2.gz WAFWLGBCDDHNFL-UHFFFAOYSA-N 1 2 588.705 5.205 50 0 KKAALO CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000100043967 554192934 /nfs/dbraw/zinc/19/29/34/554192934.db2.gz LSYUVVHOSITGHF-DEOSSOPVSA-N 1 2 503.565 5.119 50 0 KKAALO O=C(N[C@@H]1CCCc2ccccc21)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036252323 554210497 /nfs/dbraw/zinc/21/04/97/554210497.db2.gz MXEOUCIOLQQRRS-FTJBHMTQSA-N 1 2 513.604 5.216 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036303390 554213390 /nfs/dbraw/zinc/21/33/90/554213390.db2.gz XBKZLHVDDMHSPD-DEOSSOPVSA-N 1 2 507.606 5.747 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036303390 554213387 /nfs/dbraw/zinc/21/33/87/554213387.db2.gz XBKZLHVDDMHSPD-DEOSSOPVSA-N 1 2 507.606 5.747 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308146 554216690 /nfs/dbraw/zinc/21/66/90/554216690.db2.gz MIORQQJTYCWIBL-SANMLTNESA-N 1 2 523.633 6.223 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308146 554216687 /nfs/dbraw/zinc/21/66/87/554216687.db2.gz MIORQQJTYCWIBL-SANMLTNESA-N 1 2 523.633 6.223 50 0 KKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000036311779 554218035 /nfs/dbraw/zinc/21/80/35/554218035.db2.gz RMHYFHNYUXLENO-VWLOTQADSA-N 1 2 502.486 6.072 50 0 KKAALO Cc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC[C@@H]2C)cc1 ZINC000036312883 554218822 /nfs/dbraw/zinc/21/88/22/554218822.db2.gz PBRJUTBOZTZLHG-DEOSSOPVSA-N 1 2 517.674 5.395 50 0 KKAALO COc1cccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)c1 ZINC000037399267 554241351 /nfs/dbraw/zinc/24/13/51/554241351.db2.gz INANSNLZCQFPQJ-UHFFFAOYSA-N 1 2 502.665 5.553 50 0 KKAALO COc1cccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1 ZINC000037399272 554241372 /nfs/dbraw/zinc/24/13/72/554241372.db2.gz BZFBUMXRDLBDGK-UHFFFAOYSA-N 1 2 517.054 5.836 50 0 KKAALO COc1cccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000037399274 554241389 /nfs/dbraw/zinc/24/13/89/554241389.db2.gz GAHDGAOSFSTGKG-UHFFFAOYSA-N 1 2 511.091 5.958 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4sc5cc(Cl)ccc5n34)CC2)cc1 ZINC000037399995 554241578 /nfs/dbraw/zinc/24/15/78/554241578.db2.gz QACKREVFCMIVJT-UHFFFAOYSA-N 1 2 501.055 6.136 50 0 KKAALO CC[C@H]1S[C@@H](c2ccccc2C)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000037437308 554248089 /nfs/dbraw/zinc/24/80/89/554248089.db2.gz JEUWZMZFJVGCRZ-VWNXMTODSA-N 1 2 520.621 5.216 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CSc3nccc4ccccc43)c2cc1OC ZINC000100241378 554260547 /nfs/dbraw/zinc/26/05/47/554260547.db2.gz VDJZOSDCZNDLHN-UHFFFAOYSA-N 1 2 555.656 6.139 50 0 KKAALO O=C(c1ccccc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000049741684 554324832 /nfs/dbraw/zinc/32/48/32/554324832.db2.gz VPMKOIDAZWPCIF-SHRQFBHGSA-N 1 2 518.400 5.008 50 0 KKAALO O=C(c1ccccc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000049741684 554324835 /nfs/dbraw/zinc/32/48/35/554324835.db2.gz VPMKOIDAZWPCIF-SHRQFBHGSA-N 1 2 518.400 5.008 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)c(Oc2ccccc2)c1 ZINC000059211778 554385367 /nfs/dbraw/zinc/38/53/67/554385367.db2.gz XBBCALUQNGLGAX-MXBOTTGLSA-N 1 2 558.606 5.780 50 0 KKAALO COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@@H](C)C4)cc(C)c3c2)CC1 ZINC000059514835 554401629 /nfs/dbraw/zinc/40/16/29/554401629.db2.gz OOLNAOOQZZCCIW-DHIUTWEWSA-N 1 2 543.712 5.102 50 0 KKAALO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cn2c(=O)c3cc(Br)ccc3[nH]c2=S)cc1 ZINC000059524103 554405395 /nfs/dbraw/zinc/40/53/95/554405395.db2.gz VHJDXXNFVZIHII-UHFFFAOYSA-N 1 2 627.008 5.092 50 0 KKAALO CCCCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000059602958 554409313 /nfs/dbraw/zinc/40/93/13/554409313.db2.gz TUAJHMAGWLIUBH-NDEPHWFRSA-N 1 2 552.643 5.167 50 0 KKAALO CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 ZINC000100805905 554474807 /nfs/dbraw/zinc/47/48/07/554474807.db2.gz IZOMMIAICUIMST-DEOSSOPVSA-N 1 2 504.458 5.407 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000100851310 554492772 /nfs/dbraw/zinc/49/27/72/554492772.db2.gz WIHWLQRNPNFJCA-KEZOAJOQSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000100851310 554492775 /nfs/dbraw/zinc/49/27/75/554492775.db2.gz WIHWLQRNPNFJCA-KEZOAJOQSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000100851306 554492829 /nfs/dbraw/zinc/49/28/29/554492829.db2.gz WIHWLQRNPNFJCA-KIHHCIJBSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000100851306 554492832 /nfs/dbraw/zinc/49/28/32/554492832.db2.gz WIHWLQRNPNFJCA-KIHHCIJBSA-N 1 2 537.925 5.513 50 0 KKAALO CC(=O)Nc1cc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000063720442 554510378 /nfs/dbraw/zinc/51/03/78/554510378.db2.gz HRWROBSXXYXMPW-UHFFFAOYSA-N 1 2 527.065 5.141 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000101054210 554569246 /nfs/dbraw/zinc/56/92/46/554569246.db2.gz HUAXVLRJJUQIGE-GDLZYMKVSA-N 1 2 539.072 5.011 50 0 KKAALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl ZINC000101070643 554574969 /nfs/dbraw/zinc/57/49/69/554574969.db2.gz QHONSMPLHQZFEO-TZIWHRDSSA-N 1 2 515.194 5.538 50 0 KKAALO Cc1[nH+]c(-c2cccc(C(F)(F)F)c2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C ZINC000101081873 554579225 /nfs/dbraw/zinc/57/92/25/554579225.db2.gz HSGHRUDVFYNUBE-UHFFFAOYSA-N 1 2 555.420 5.053 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000101154426 554658652 /nfs/dbraw/zinc/65/86/52/554658652.db2.gz HSJFIZKYPVAJSL-YTTGMZPUSA-N 1 2 612.727 5.239 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000101154426 554658653 /nfs/dbraw/zinc/65/86/53/554658653.db2.gz HSJFIZKYPVAJSL-YTTGMZPUSA-N 1 2 612.727 5.239 50 0 KKAALO CCCC[NH+](CCCC)c1ccc([C@]2(c3ccccc3F)C=Cc3c4c5ccccc5n(CC)c4ccc3O2)cc1 ZINC000101175636 554663500 /nfs/dbraw/zinc/66/35/00/554663500.db2.gz BEFZVPFHTUHFMF-QNGWXLTQSA-N 1 2 546.730 9.710 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101187889 554669597 /nfs/dbraw/zinc/66/95/97/554669597.db2.gz SEWTVRIAWUSVQU-CZNDPXEESA-N 1 2 553.747 6.650 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101187889 554669598 /nfs/dbraw/zinc/66/95/98/554669598.db2.gz SEWTVRIAWUSVQU-CZNDPXEESA-N 1 2 553.747 6.650 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101187894 554669794 /nfs/dbraw/zinc/66/97/94/554669794.db2.gz SEWTVRIAWUSVQU-JHOUSYSJSA-N 1 2 553.747 6.650 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101187894 554669796 /nfs/dbraw/zinc/66/97/96/554669796.db2.gz SEWTVRIAWUSVQU-JHOUSYSJSA-N 1 2 553.747 6.650 50 0 KKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn32)CC1 ZINC000101248997 554693815 /nfs/dbraw/zinc/69/38/15/554693815.db2.gz KBEONIZNRHGEQX-UHFFFAOYSA-N 1 2 533.957 5.847 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101287532 554706458 /nfs/dbraw/zinc/70/64/58/554706458.db2.gz MJPIXVFUXVYXNF-TVNXZVQQSA-N 1 2 511.581 5.372 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101287532 554706459 /nfs/dbraw/zinc/70/64/59/554706459.db2.gz MJPIXVFUXVYXNF-TVNXZVQQSA-N 1 2 511.581 5.372 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3ccc(C)c(F)c3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308331 554716408 /nfs/dbraw/zinc/71/64/08/554716408.db2.gz HSQFOOWAZJGPGU-UHFFFAOYSA-N 1 2 585.665 5.374 50 0 KKAALO COc1cc(OC)c(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@H](C)C4)cc(C)c3c2)cc1Cl ZINC000101316195 554723375 /nfs/dbraw/zinc/72/33/75/554723375.db2.gz AIQWFOKZGLUAIT-HDICACEKSA-N 1 2 539.076 6.054 50 0 KKAALO O=C(CSc1nc2ccccc2nc1N1CCCCC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000101408290 554762908 /nfs/dbraw/zinc/76/29/08/554762908.db2.gz YLCAPBCMNMQENC-PMERELPUSA-N 1 2 572.178 6.299 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000101477331 554782581 /nfs/dbraw/zinc/78/25/81/554782581.db2.gz NCKPGEFRICTUSE-MHZLTWQESA-N 1 2 590.042 6.643 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000101477350 554782633 /nfs/dbraw/zinc/78/26/33/554782633.db2.gz FCTHHXOFFKFAJH-MHZLTWQESA-N 1 2 558.025 5.903 50 0 KKAALO CCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000101477662 554782839 /nfs/dbraw/zinc/78/28/39/554782839.db2.gz UPPPACAIKZJGRO-KYJUHHDHSA-N 1 2 564.126 5.408 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1 ZINC000101510854 554792496 /nfs/dbraw/zinc/79/24/96/554792496.db2.gz YVEURRJIMISRLV-UHFFFAOYSA-N 1 2 609.752 5.450 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000101510856 554792538 /nfs/dbraw/zinc/79/25/38/554792538.db2.gz GPPCXFAZLXBQBS-UHFFFAOYSA-N 1 2 593.753 5.750 50 0 KKAALO CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCC[N@H+](CC)c4cccc(C)c4)CC3)s2)cc1 ZINC000101575542 554799043 /nfs/dbraw/zinc/79/90/43/554799043.db2.gz MHDHNXVZMPETNI-UHFFFAOYSA-N 1 2 601.821 5.897 50 0 KKAALO CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCC[N@@H+](CC)c4cccc(C)c4)CC3)s2)cc1 ZINC000101575542 554799047 /nfs/dbraw/zinc/79/90/47/554799047.db2.gz MHDHNXVZMPETNI-UHFFFAOYSA-N 1 2 601.821 5.897 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC ZINC000101605505 554805043 /nfs/dbraw/zinc/80/50/43/554805043.db2.gz GEIOERQFIKIERR-NDEPHWFRSA-N 1 2 577.043 6.021 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)cc1 ZINC000101620118 554808533 /nfs/dbraw/zinc/80/85/33/554808533.db2.gz CGVYWNAHTKDDHQ-UHFFFAOYSA-N 1 2 549.074 6.482 50 0 KKAALO CC(=O)c1ccc(-c2ccc([C@H]3c4c(C)nn(-c5ccccc5)c4[NH+]=C4N(Cc5ccccc5)c5ccccc5N43)o2)cc1 ZINC000101620397 554809160 /nfs/dbraw/zinc/80/91/60/554809160.db2.gz DSTCJCOASIEZHO-DHUJRADRSA-N 1 2 575.672 8.261 50 0 KKAALO C[C@@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2c(Cl)cccc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000101660203 554821546 /nfs/dbraw/zinc/82/15/46/554821546.db2.gz PVYLBZQZEZBVOV-AWEZNQCLSA-N 1 2 530.283 5.250 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000101669623 554822994 /nfs/dbraw/zinc/82/29/94/554822994.db2.gz SJGOZCKXYPTXHE-CXNUKBDRSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000101669623 554822997 /nfs/dbraw/zinc/82/29/97/554822997.db2.gz SJGOZCKXYPTXHE-CXNUKBDRSA-N 1 2 591.063 6.339 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101670073 554823589 /nfs/dbraw/zinc/82/35/89/554823589.db2.gz NWLVKPXMVABOBZ-UOWMXVQPSA-N 1 2 623.536 7.762 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101670073 554823591 /nfs/dbraw/zinc/82/35/91/554823591.db2.gz NWLVKPXMVABOBZ-UOWMXVQPSA-N 1 2 623.536 7.762 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000101670703 554823968 /nfs/dbraw/zinc/82/39/68/554823968.db2.gz OREUHWJXLLJEAM-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000101670703 554823971 /nfs/dbraw/zinc/82/39/71/554823971.db2.gz OREUHWJXLLJEAM-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101670881 554824154 /nfs/dbraw/zinc/82/41/54/554824154.db2.gz UNTDOAXQRNACSU-UOWMXVQPSA-N 1 2 584.628 5.602 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101670881 554824156 /nfs/dbraw/zinc/82/41/56/554824156.db2.gz UNTDOAXQRNACSU-UOWMXVQPSA-N 1 2 584.628 5.602 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673086 554826693 /nfs/dbraw/zinc/82/66/93/554826693.db2.gz AJXGNGZZVCYLQA-TVNXZVQQSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673086 554826695 /nfs/dbraw/zinc/82/66/95/554826695.db2.gz AJXGNGZZVCYLQA-TVNXZVQQSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673327 554826984 /nfs/dbraw/zinc/82/69/84/554826984.db2.gz GTDNAVTVVQFCPM-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673327 554826986 /nfs/dbraw/zinc/82/69/86/554826986.db2.gz GTDNAVTVVQFCPM-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1c(Br)cc(Br)cc1Br ZINC000101674279 554827797 /nfs/dbraw/zinc/82/77/97/554827797.db2.gz LAGWRYRTWWLKHI-UHFFFAOYSA-N 1 2 612.145 5.893 50 0 KKAALO CSc1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4cc(C(C)(C)C)nn4Cc4ccccc4)CC3)cc2=O)cc1 ZINC000101753529 554835771 /nfs/dbraw/zinc/83/57/71/554835771.db2.gz QNWZZRLLKHGXCW-UHFFFAOYSA-N 1 2 600.785 5.831 50 0 KKAALO CSc1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4cc(C(C)(C)C)nn4Cc4ccccc4)CC3)cc2=O)cc1 ZINC000101753529 554835773 /nfs/dbraw/zinc/83/57/73/554835773.db2.gz QNWZZRLLKHGXCW-UHFFFAOYSA-N 1 2 600.785 5.831 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccccc3Cl)n2)C1 ZINC000101857877 554843666 /nfs/dbraw/zinc/84/36/66/554843666.db2.gz BCJFSFNQSODCMZ-QHCPKHFHSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccccc3Cl)n2)C1 ZINC000101857877 554843668 /nfs/dbraw/zinc/84/36/68/554843668.db2.gz BCJFSFNQSODCMZ-QHCPKHFHSA-N 1 2 549.071 5.470 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000101894246 554846736 /nfs/dbraw/zinc/84/67/36/554846736.db2.gz WMQMDLJUYBTKEU-NDEPHWFRSA-N 1 2 570.086 5.482 50 0 KKAALO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102039017 554869286 /nfs/dbraw/zinc/86/92/86/554869286.db2.gz KUGPONSDPAKXKR-HXUWFJFHSA-N 1 2 578.484 5.540 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142509 554888609 /nfs/dbraw/zinc/88/86/09/554888609.db2.gz VVVLAELSOJWRFQ-SANMLTNESA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102142409 554888674 /nfs/dbraw/zinc/88/86/74/554888674.db2.gz BZHBWTSRCHEUKY-AREMUKBSSA-N 1 2 533.883 6.371 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102141851 554888678 /nfs/dbraw/zinc/88/86/78/554888678.db2.gz QYTSVOZLMXWZEF-AREMUKBSSA-N 1 2 567.435 6.493 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102143046 554888949 /nfs/dbraw/zinc/88/89/49/554888949.db2.gz ATPBYCIBZUHIIM-VWLOTQADSA-N 1 2 555.527 6.933 50 0 KKAALO COc1ccccc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102143888 554888951 /nfs/dbraw/zinc/88/89/51/554888951.db2.gz QGFUNWNSLVURSF-SANMLTNESA-N 1 2 532.990 6.083 50 0 KKAALO Cc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1C(C)C ZINC000102397568 554919466 /nfs/dbraw/zinc/91/94/66/554919466.db2.gz VVSCEJPQRMDMJJ-UHFFFAOYSA-N 1 2 537.413 6.863 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1)c1ccccc1 ZINC000102418944 554925139 /nfs/dbraw/zinc/92/51/39/554925139.db2.gz JBEXHAZKPQWIPY-OAQYLSRUSA-N 1 2 546.593 6.911 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1)c1ccccc1 ZINC000102418944 554925141 /nfs/dbraw/zinc/92/51/41/554925141.db2.gz JBEXHAZKPQWIPY-OAQYLSRUSA-N 1 2 546.593 6.911 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](C/C(Cl)=C/c3ccccc3)C2)cc1 ZINC000102547847 554960256 /nfs/dbraw/zinc/96/02/56/554960256.db2.gz TZBATRYTQBZDMV-IMZZZZLHSA-N 1 2 533.097 5.474 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](C/C(Cl)=C/c3ccccc3)C2)cc1 ZINC000102547847 554960259 /nfs/dbraw/zinc/96/02/59/554960259.db2.gz TZBATRYTQBZDMV-IMZZZZLHSA-N 1 2 533.097 5.474 50 0 KKAALO O=C(c1c(F)cccc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102590854 554973735 /nfs/dbraw/zinc/97/37/35/554973735.db2.gz XXBKSIVQDKMLON-XMMPIXPASA-N 1 2 538.944 6.353 50 0 KKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591827 554974179 /nfs/dbraw/zinc/97/41/79/554974179.db2.gz ZOOWLKOEPVFAGZ-SANMLTNESA-N 1 2 534.981 6.143 50 0 KKAALO O=C(c1ccc(Br)cc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593527 554974872 /nfs/dbraw/zinc/97/48/72/554974872.db2.gz ISXWIOSGFAGWEG-RUZDIDTESA-N 1 2 549.843 6.097 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102596526 554977173 /nfs/dbraw/zinc/97/71/73/554977173.db2.gz IQHQQEZGPIASKQ-VWLOTQADSA-N 1 2 539.528 7.232 50 0 KKAALO COc1cc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc2c1OCO2 ZINC000102675616 555004147 /nfs/dbraw/zinc/00/41/47/555004147.db2.gz BHVURWKUQISLRV-CTNGQTDRSA-N 1 2 534.663 5.111 50 0 KKAALO COc1cc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc2c1OCO2 ZINC000102675616 555004149 /nfs/dbraw/zinc/00/41/49/555004149.db2.gz BHVURWKUQISLRV-CTNGQTDRSA-N 1 2 534.663 5.111 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000102682081 555006457 /nfs/dbraw/zinc/00/64/57/555006457.db2.gz XYLZPHAPGKHFEW-UHFFFAOYSA-N 1 2 558.191 7.893 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000102682081 555006459 /nfs/dbraw/zinc/00/64/59/555006459.db2.gz XYLZPHAPGKHFEW-UHFFFAOYSA-N 1 2 558.191 7.893 50 0 KKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000102712242 555017010 /nfs/dbraw/zinc/01/70/10/555017010.db2.gz JXMBKYZJUXCWQW-HSZRJFAPSA-N 1 2 544.696 5.870 50 0 KKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000102712242 555017012 /nfs/dbraw/zinc/01/70/12/555017012.db2.gz JXMBKYZJUXCWQW-HSZRJFAPSA-N 1 2 544.696 5.870 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)c2ccc(Cl)cc2)c1 ZINC000102722826 555020755 /nfs/dbraw/zinc/02/07/55/555020755.db2.gz DJMABXZKVQFVAE-AREMUKBSSA-N 1 2 546.014 6.058 50 0 KKAALO O=C(CCCCCn1c(=O)c2cc(Br)ccc2[nH]c1=S)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000102753827 555045736 /nfs/dbraw/zinc/04/57/36/555045736.db2.gz URMWXOHAIAVGBN-UHFFFAOYSA-N 1 2 607.018 5.364 50 0 KKAALO O=C(c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102771823 555060971 /nfs/dbraw/zinc/06/09/71/555060971.db2.gz ADOCHISDFWBVKA-APTWKGOFSA-N 1 2 608.094 5.993 50 0 KKAALO CC[N@H+](CCCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)c1cccc(C)c1 ZINC000102790136 555068785 /nfs/dbraw/zinc/06/87/85/555068785.db2.gz NGOASAVLSADVGW-UHFFFAOYSA-N 1 2 585.774 5.672 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)c1cccc(C)c1 ZINC000102790136 555068787 /nfs/dbraw/zinc/06/87/87/555068787.db2.gz NGOASAVLSADVGW-UHFFFAOYSA-N 1 2 585.774 5.672 50 0 KKAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839683 555080769 /nfs/dbraw/zinc/08/07/69/555080769.db2.gz NLYLPSKXNSLHFX-JPYJTQIMSA-N 1 2 534.648 5.250 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102841279 555081759 /nfs/dbraw/zinc/08/17/59/555081759.db2.gz CKRAAUXYXDCNSE-VWLOTQADSA-N 1 2 532.468 5.126 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102841279 555081762 /nfs/dbraw/zinc/08/17/62/555081762.db2.gz CKRAAUXYXDCNSE-VWLOTQADSA-N 1 2 532.468 5.126 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102840962 555081787 /nfs/dbraw/zinc/08/17/87/555081787.db2.gz BDIKTSLTCOQYKT-SANMLTNESA-N 1 2 562.950 6.031 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102840962 555081789 /nfs/dbraw/zinc/08/17/89/555081789.db2.gz BDIKTSLTCOQYKT-SANMLTNESA-N 1 2 562.950 6.031 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102841688 555081974 /nfs/dbraw/zinc/08/19/74/555081974.db2.gz TXVUKFILTTUOSM-SANMLTNESA-N 1 2 545.602 5.228 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102841688 555081978 /nfs/dbraw/zinc/08/19/78/555081978.db2.gz TXVUKFILTTUOSM-SANMLTNESA-N 1 2 545.602 5.228 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102841685 555082031 /nfs/dbraw/zinc/08/20/31/555082031.db2.gz TXVUKFILTTUOSM-AREMUKBSSA-N 1 2 545.602 5.228 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102841685 555082034 /nfs/dbraw/zinc/08/20/34/555082034.db2.gz TXVUKFILTTUOSM-AREMUKBSSA-N 1 2 545.602 5.228 50 0 KKAALO CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OCC ZINC000102851776 555085958 /nfs/dbraw/zinc/08/59/58/555085958.db2.gz RJGJXEXPZDTRON-HKBQPEDESA-N 1 2 619.778 5.911 50 0 KKAALO COc1ccccc1CNC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102903170 555140742 /nfs/dbraw/zinc/14/07/42/555140742.db2.gz FXZFQMIDRYHCQZ-HHHXNRCGSA-N 1 2 562.032 6.153 50 0 KKAALO CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3c(-c4cccs4)[nH+]c4cc(C)ccn43)C2=O)cc1 ZINC000102909518 555142205 /nfs/dbraw/zinc/14/22/05/555142205.db2.gz DDVFMXVIXSDCCY-MOHJPFBDSA-N 1 2 520.614 6.410 50 0 KKAALO Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000102923508 555148127 /nfs/dbraw/zinc/14/81/27/555148127.db2.gz IBXGXFJTANORIX-JGCGQSQUSA-N 1 2 582.111 7.946 50 0 KKAALO CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CC[N@H+]2CC(=O)Nc2cccc(C(C)=O)c2)cc1OCC ZINC000102925724 555149942 /nfs/dbraw/zinc/14/99/42/555149942.db2.gz JBHVZVMPLKZIJJ-GDLZYMKVSA-N 1 2 574.718 6.265 50 0 KKAALO CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CC[N@@H+]2CC(=O)Nc2cccc(C(C)=O)c2)cc1OCC ZINC000102925724 555149944 /nfs/dbraw/zinc/14/99/44/555149944.db2.gz JBHVZVMPLKZIJJ-GDLZYMKVSA-N 1 2 574.718 6.265 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)cc1 ZINC000102992847 555193401 /nfs/dbraw/zinc/19/34/01/555193401.db2.gz ZVTPXPJIEVUHTR-UHFFFAOYSA-N 1 2 561.751 7.306 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)cc1 ZINC000102992847 555193404 /nfs/dbraw/zinc/19/34/04/555193404.db2.gz ZVTPXPJIEVUHTR-UHFFFAOYSA-N 1 2 561.751 7.306 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103022232 555213321 /nfs/dbraw/zinc/21/33/21/555213321.db2.gz MXRBYNIQJPAFBU-SANMLTNESA-N 1 2 581.493 5.184 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](C)C2)cc1 ZINC000103026427 555216333 /nfs/dbraw/zinc/21/63/33/555216333.db2.gz TYORGTCFJNHYRW-PPHZAIPVSA-N 1 2 572.653 5.488 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](C)C2)cc1 ZINC000103026427 555216336 /nfs/dbraw/zinc/21/63/36/555216336.db2.gz TYORGTCFJNHYRW-PPHZAIPVSA-N 1 2 572.653 5.488 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103027086 555216933 /nfs/dbraw/zinc/21/69/33/555216933.db2.gz IOLGSEHDVQGTKB-RUZDIDTESA-N 1 2 573.464 6.277 50 0 KKAALO O=C(C[C@@H](c1c[nH+]c2ccc(Cl)cn21)c1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1 ZINC000103029855 555218508 /nfs/dbraw/zinc/21/85/08/555218508.db2.gz KYRSKCROZQSADL-RUZDIDTESA-N 1 2 533.981 7.434 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031522 555219296 /nfs/dbraw/zinc/21/92/96/555219296.db2.gz KCHJXKIJTVKOOO-AREMUKBSSA-N 1 2 567.054 5.214 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3F)CC2)OCc2ccc(C)cc2)c1 ZINC000103031548 555219322 /nfs/dbraw/zinc/21/93/22/555219322.db2.gz UNDPSPNBCWVELM-VWLOTQADSA-N 1 2 533.065 5.061 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031562 555219519 /nfs/dbraw/zinc/21/95/19/555219519.db2.gz RFZNJTWDJGZXAS-SANMLTNESA-N 1 2 551.055 5.514 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103031577 555219529 /nfs/dbraw/zinc/21/95/29/555219529.db2.gz AZZIJLAAHQOIFF-HHHXNRCGSA-N 1 2 533.065 5.061 50 0 KKAALO COc1cccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)c1OC ZINC000103032312 555219936 /nfs/dbraw/zinc/21/99/36/555219936.db2.gz HCNCOFOFGMNUJD-UHFFFAOYSA-N 1 2 545.582 6.655 50 0 KKAALO COc1cccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)c1OC ZINC000103032312 555219939 /nfs/dbraw/zinc/21/99/39/555219939.db2.gz HCNCOFOFGMNUJD-UHFFFAOYSA-N 1 2 545.582 6.655 50 0 KKAALO O=C(Nc1ccccc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103032745 555220361 /nfs/dbraw/zinc/22/03/61/555220361.db2.gz OHPPDPAMJPIOKT-RUZDIDTESA-N 1 2 535.969 6.606 50 0 KKAALO Cc1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103032759 555220368 /nfs/dbraw/zinc/22/03/68/555220368.db2.gz PIPSIIXQOUAQGI-SANMLTNESA-N 1 2 532.006 6.775 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc(Cl)n1 ZINC000103032818 555220377 /nfs/dbraw/zinc/22/03/77/555220377.db2.gz WTNPIEOJJASELZ-XMMPIXPASA-N 1 2 552.424 6.432 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033216 555220835 /nfs/dbraw/zinc/22/08/35/555220835.db2.gz NIROUHMWKXACJA-SANMLTNESA-N 1 2 569.045 5.632 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000103039884 555224635 /nfs/dbraw/zinc/22/46/35/555224635.db2.gz NPRSJUHZBMXIGM-LJAQVGFWSA-N 1 2 536.141 5.676 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000103039884 555224637 /nfs/dbraw/zinc/22/46/37/555224637.db2.gz NPRSJUHZBMXIGM-LJAQVGFWSA-N 1 2 536.141 5.676 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2cccc(OC)c2)cc1 ZINC000103045716 555227900 /nfs/dbraw/zinc/22/79/00/555227900.db2.gz OJQJCLJAWYQEOF-HHHXNRCGSA-N 1 2 544.673 5.412 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103046147 555228338 /nfs/dbraw/zinc/22/83/38/555228338.db2.gz GVJRHGMUHKRYKT-AREMUKBSSA-N 1 2 563.503 5.044 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1Cl ZINC000103049148 555231150 /nfs/dbraw/zinc/23/11/50/555231150.db2.gz FKUUGYNPBRBDGX-AREMUKBSSA-N 1 2 553.046 5.780 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)N(C)Cc4ccccc4)c3)n2)cc1OC ZINC000103049811 555232000 /nfs/dbraw/zinc/23/20/00/555232000.db2.gz BFGURVYSZRPSNN-UHFFFAOYSA-N 1 2 556.732 6.046 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)NCCc4ccccn4)c3)n2)cc1OC ZINC000103066072 555246518 /nfs/dbraw/zinc/24/65/18/555246518.db2.gz GSZNDSDVGHBUQQ-UHFFFAOYSA-N 1 2 557.720 5.141 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000103076740 555255780 /nfs/dbraw/zinc/25/57/80/555255780.db2.gz OTHWJQQYMBLPKI-QGZVFWFLSA-N 1 2 591.513 5.739 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000103076740 555255783 /nfs/dbraw/zinc/25/57/83/555255783.db2.gz OTHWJQQYMBLPKI-QGZVFWFLSA-N 1 2 591.513 5.739 50 0 KKAALO O=S(=O)(c1ccccc1OC(F)(F)F)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103080113 555258819 /nfs/dbraw/zinc/25/88/19/555258819.db2.gz NWUSASSMDPCRMR-RUZDIDTESA-N 1 2 588.570 5.717 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1Cl ZINC000103085270 555264022 /nfs/dbraw/zinc/26/40/22/555264022.db2.gz HBMCDZBNYZWWPS-UHFFFAOYSA-N 1 2 553.939 6.068 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1Cc1ccc(Cl)cc1 ZINC000103090007 555268912 /nfs/dbraw/zinc/26/89/12/555268912.db2.gz PZXFPSUXYHXWDM-UHFFFAOYSA-N 1 2 539.916 5.409 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103102387 555279860 /nfs/dbraw/zinc/27/98/60/555279860.db2.gz XSCKAEWWHFDLIN-AREMUKBSSA-N 1 2 528.983 5.121 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103111049 555285244 /nfs/dbraw/zinc/28/52/44/555285244.db2.gz ONFOVRNMVPUBTC-HHHXNRCGSA-N 1 2 533.065 5.061 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103112009 555285752 /nfs/dbraw/zinc/28/57/52/555285752.db2.gz SRJPCFOQLPJNNU-MHZLTWQESA-N 1 2 557.474 5.261 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1)N1CCCCC1 ZINC000103120033 555290065 /nfs/dbraw/zinc/29/00/65/555290065.db2.gz VQWDIULIPQLLOM-UHFFFAOYSA-N 1 2 553.728 6.722 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1)N1CCCCC1 ZINC000103120033 555290068 /nfs/dbraw/zinc/29/00/68/555290068.db2.gz VQWDIULIPQLLOM-UHFFFAOYSA-N 1 2 553.728 6.722 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1)N1CCCCC1 ZINC000103121374 555290483 /nfs/dbraw/zinc/29/04/83/555290483.db2.gz SWLOOENNJHKHPP-UHFFFAOYSA-N 1 2 544.164 7.647 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1)N1CCCCC1 ZINC000103121374 555290485 /nfs/dbraw/zinc/29/04/85/555290485.db2.gz SWLOOENNJHKHPP-UHFFFAOYSA-N 1 2 544.164 7.647 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1)N1CCCCC1 ZINC000103121446 555290495 /nfs/dbraw/zinc/29/04/95/555290495.db2.gz PCLFQMLJMKOCGH-UHFFFAOYSA-N 1 2 544.164 7.647 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1)N1CCCCC1 ZINC000103121446 555290496 /nfs/dbraw/zinc/29/04/96/555290496.db2.gz PCLFQMLJMKOCGH-UHFFFAOYSA-N 1 2 544.164 7.647 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103121415 555290525 /nfs/dbraw/zinc/29/05/25/555290525.db2.gz SETFBSCVCHZMQQ-UHFFFAOYSA-N 1 2 584.160 8.090 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103121415 555290526 /nfs/dbraw/zinc/29/05/26/555290526.db2.gz SETFBSCVCHZMQQ-UHFFFAOYSA-N 1 2 584.160 8.090 50 0 KKAALO CSC1=[NH+][C@@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000103145319 555312942 /nfs/dbraw/zinc/31/29/42/555312942.db2.gz GTFWDVYVSZMRMF-JDQHYLEWSA-N 1 2 504.291 7.097 50 0 KKAALO Cc1ccc(-c2nc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c(Cc3ccccc3)c(C)[nH+]2)cc1 ZINC000103193327 555334022 /nfs/dbraw/zinc/33/40/22/555334022.db2.gz SRORQWJTENBZGD-UHFFFAOYSA-N 1 2 545.609 6.724 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2ccc(Cl)cc2)cc1 ZINC000103237996 555342606 /nfs/dbraw/zinc/34/26/06/555342606.db2.gz WAXBPBRHWOIOKN-SSEXGKCCSA-N 1 2 543.063 5.996 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2ccc(Cl)cc2)cc1 ZINC000103237993 555342629 /nfs/dbraw/zinc/34/26/29/555342629.db2.gz WAXBPBRHWOIOKN-PMERELPUSA-N 1 2 543.063 5.996 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000103282483 555352142 /nfs/dbraw/zinc/35/21/42/555352142.db2.gz PGGZMYVGKVNUDF-RUZDIDTESA-N 1 2 593.939 5.398 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000103282483 555352146 /nfs/dbraw/zinc/35/21/46/555352146.db2.gz PGGZMYVGKVNUDF-RUZDIDTESA-N 1 2 593.939 5.398 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)n3c2)c1 ZINC000103372255 555367401 /nfs/dbraw/zinc/36/74/01/555367401.db2.gz CWTOPHQTGWFMAS-UHFFFAOYSA-N 1 2 542.727 7.232 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000103372882 555367645 /nfs/dbraw/zinc/36/76/45/555367645.db2.gz SOSVNGWKCBCTCI-UHFFFAOYSA-N 1 2 598.669 7.271 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)CC(C)C)CC3)n2c1 ZINC000103373087 555368412 /nfs/dbraw/zinc/36/84/12/555368412.db2.gz VBRGUAROUBSJKE-UHFFFAOYSA-N 1 2 535.519 6.974 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000103373703 555368690 /nfs/dbraw/zinc/36/86/90/555368690.db2.gz GINKCPLKUHBIPW-MGBGTMOVSA-N 1 2 577.700 6.591 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000103390737 555375982 /nfs/dbraw/zinc/37/59/82/555375982.db2.gz CFBDEZZMXXSZHL-UHFFFAOYSA-N 1 2 588.605 6.793 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)C3CC3)CC2)c1 ZINC000103390686 555376004 /nfs/dbraw/zinc/37/60/04/555376004.db2.gz RBQUHMZYSNJKMO-UHFFFAOYSA-N 1 2 534.582 5.750 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(c3cccc[nH+]3)C[C@H]12 ZINC000103405486 555391846 /nfs/dbraw/zinc/39/18/46/555391846.db2.gz WATHATJXRWUZFA-JYFHCDHNSA-N 1 2 536.861 5.158 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103408705 555394354 /nfs/dbraw/zinc/39/43/54/555394354.db2.gz LJXNSGSUBLKDOR-UHFFFAOYSA-N 1 2 557.119 6.740 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103410198 555396334 /nfs/dbraw/zinc/39/63/34/555396334.db2.gz KWZWISHFDHEKJD-UHFFFAOYSA-N 1 2 542.708 7.149 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103410233 555396348 /nfs/dbraw/zinc/39/63/48/555396348.db2.gz AVTGDAZMDJANPY-UHFFFAOYSA-N 1 2 563.126 7.494 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(Oc2ccc(Cl)cc2)c1)NCC[NH+]1CCOCC1 ZINC000103416654 555397762 /nfs/dbraw/zinc/39/77/62/555397762.db2.gz YIAGIACIMJVHGK-XIFFEERXSA-N 1 2 612.145 7.245 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103418857 555398709 /nfs/dbraw/zinc/39/87/09/555398709.db2.gz ODXUCOIGDNWQNI-UHFFFAOYSA-N 1 2 570.690 5.713 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 ZINC000103419132 555399344 /nfs/dbraw/zinc/39/93/44/555399344.db2.gz NVKUPXAYBAEGSP-NDEPHWFRSA-N 1 2 549.637 5.987 50 0 KKAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)cc1OCc1ccccc1 ZINC000103419539 555399927 /nfs/dbraw/zinc/39/99/27/555399927.db2.gz WLFBUSPOLUNMAD-XIFFEERXSA-N 1 2 603.763 6.248 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(Cl)c(Cl)c1)NCC[NH+]1CCOCC1 ZINC000103420814 555401387 /nfs/dbraw/zinc/40/13/87/555401387.db2.gz HJHOILAMUZIVKQ-RUZDIDTESA-N 1 2 554.493 6.106 50 0 KKAALO COc1cc(F)ccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103424766 555405111 /nfs/dbraw/zinc/40/51/11/555405111.db2.gz ZWMDURYRBBYQEJ-UHFFFAOYSA-N 1 2 591.108 5.976 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3OC)CC2)c1 ZINC000103428508 555410938 /nfs/dbraw/zinc/41/09/38/555410938.db2.gz RWDHCJLWCHMTNW-UHFFFAOYSA-N 1 2 582.726 5.500 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc6cccnc65)CC4)n3c2)c1 ZINC000103428464 555411067 /nfs/dbraw/zinc/41/10/67/555411067.db2.gz OHDZLDQUFJSVLS-UHFFFAOYSA-N 1 2 591.712 6.171 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1 ZINC000103428569 555411412 /nfs/dbraw/zinc/41/14/12/555411412.db2.gz AHYDFPBJBFVJKT-UHFFFAOYSA-N 1 2 552.700 5.492 50 0 KKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000103432089 555413812 /nfs/dbraw/zinc/41/38/12/555413812.db2.gz MZXHUBIPCGEYCU-UHFFFAOYSA-N 1 2 531.915 6.497 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103434812 555417420 /nfs/dbraw/zinc/41/74/20/555417420.db2.gz HKSFRCAACMBESX-UHFFFAOYSA-N 1 2 581.116 6.687 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103529876 555430376 /nfs/dbraw/zinc/43/03/76/555430376.db2.gz ZRULEWIEPMSUTB-HATVSKDLSA-N 1 2 554.646 6.375 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103529876 555430378 /nfs/dbraw/zinc/43/03/78/555430378.db2.gz ZRULEWIEPMSUTB-HATVSKDLSA-N 1 2 554.646 6.375 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000103531022 555431228 /nfs/dbraw/zinc/43/12/28/555431228.db2.gz PMLQCFRCIHRQEF-KHLUAOTOSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000103531022 555431229 /nfs/dbraw/zinc/43/12/29/555431229.db2.gz PMLQCFRCIHRQEF-KHLUAOTOSA-N 1 2 544.582 5.816 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103534951 555435180 /nfs/dbraw/zinc/43/51/80/555435180.db2.gz VYLWJTHGALUMKA-SOOJPDKZSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103534951 555435184 /nfs/dbraw/zinc/43/51/84/555435184.db2.gz VYLWJTHGALUMKA-SOOJPDKZSA-N 1 2 574.608 5.825 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000103566644 555450514 /nfs/dbraw/zinc/45/05/14/555450514.db2.gz OYVZHEOPFAJCHM-ACHIHNKUSA-N 1 2 539.720 6.341 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000103566644 555450516 /nfs/dbraw/zinc/45/05/16/555450516.db2.gz OYVZHEOPFAJCHM-ACHIHNKUSA-N 1 2 539.720 6.341 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000103726271 555465470 /nfs/dbraw/zinc/46/54/70/555465470.db2.gz JHBLSFHMAUIYSC-SVBPBHIXSA-N 1 2 505.684 5.016 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000103726271 555465474 /nfs/dbraw/zinc/46/54/74/555465474.db2.gz JHBLSFHMAUIYSC-SVBPBHIXSA-N 1 2 505.684 5.016 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000049649936 571360767 /nfs/dbraw/zinc/36/07/67/571360767.db2.gz PVORPPZFOCAFCM-NCRFVDKVSA-N 1 2 511.021 6.054 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000049649936 571360768 /nfs/dbraw/zinc/36/07/68/571360768.db2.gz PVORPPZFOCAFCM-NCRFVDKVSA-N 1 2 511.021 6.054 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1C(=C(O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000049649936 571360770 /nfs/dbraw/zinc/36/07/70/571360770.db2.gz PVORPPZFOCAFCM-NCRFVDKVSA-N 1 2 511.021 6.054 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288119 571361572 /nfs/dbraw/zinc/36/15/72/571361572.db2.gz WSIZNCCWQBZODB-JWXXLELASA-N 1 2 584.672 6.466 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288119 571361573 /nfs/dbraw/zinc/36/15/73/571361573.db2.gz WSIZNCCWQBZODB-JWXXLELASA-N 1 2 584.672 6.466 50 0 KKAALO O=C(c1cc2ccccc2o1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103528038 571361706 /nfs/dbraw/zinc/36/17/06/571361706.db2.gz KFHVULANIPBEHT-ACZXLBTNSA-N 1 2 571.032 7.068 50 0 KKAALO O=C(c1cc2ccccc2o1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103528038 571361707 /nfs/dbraw/zinc/36/17/07/571361707.db2.gz KFHVULANIPBEHT-ACZXLBTNSA-N 1 2 571.032 7.068 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757460 571385760 /nfs/dbraw/zinc/38/57/60/571385760.db2.gz SEWTVRIAWUSVQU-SAIUNTKASA-N 1 2 553.747 6.650 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757460 571385761 /nfs/dbraw/zinc/38/57/61/571385761.db2.gz SEWTVRIAWUSVQU-SAIUNTKASA-N 1 2 553.747 6.650 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000105059411 571390614 /nfs/dbraw/zinc/39/06/14/571390614.db2.gz KJPWSPVSZGFVNS-ONOMSOESSA-N 1 2 533.713 5.505 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000105059411 571390616 /nfs/dbraw/zinc/39/06/16/571390616.db2.gz KJPWSPVSZGFVNS-ONOMSOESSA-N 1 2 533.713 5.505 50 0 KKAALO Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC[NH+](C)CC2)C1(C)C ZINC000106103532 571411373 /nfs/dbraw/zinc/41/13/73/571411373.db2.gz UBUUVUDADUWAJX-NHYDXXNJSA-N 1 2 621.870 6.579 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000106807368 571418411 /nfs/dbraw/zinc/41/84/11/571418411.db2.gz MTWJPWIHXNEMOQ-TVXPCSCSSA-N 1 2 520.585 5.869 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000106807368 571418412 /nfs/dbraw/zinc/41/84/12/571418412.db2.gz MTWJPWIHXNEMOQ-TVXPCSCSSA-N 1 2 520.585 5.869 50 0 KKAALO COc1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(C)cc3)c3ccccc23)ccc1OCc1ccccc1 ZINC000107072454 571419709 /nfs/dbraw/zinc/41/97/09/571419709.db2.gz JBRCHBYEBIPLCE-UMSFTDKQSA-N 1 2 617.790 6.556 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1Cl)NCC[NH+]1CCOCC1 ZINC000108822777 571426701 /nfs/dbraw/zinc/42/67/01/571426701.db2.gz JXHZSYUOHXJXDN-AREMUKBSSA-N 1 2 502.058 5.313 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000109945068 571430290 /nfs/dbraw/zinc/43/02/90/571430290.db2.gz JEBXEOLSGFBAQZ-UHFFFAOYSA-N 1 2 543.092 5.828 50 0 KKAALO CCCS(=O)(=O)c1ccc(OCCOc2ccc(Cl)cc2-c2ccc3[nH+]c(N)nc(N)c3c2Cl)cc1 ZINC000135767387 571448917 /nfs/dbraw/zinc/44/89/17/571448917.db2.gz BDFKDTACOPOHES-UHFFFAOYSA-N 1 2 547.464 5.410 50 0 KKAALO CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3nc[nH+]c(N)c23)cc1F ZINC000141831516 571456066 /nfs/dbraw/zinc/45/60/66/571456066.db2.gz IUVCFHHAEHNCFT-INIZCTEOSA-N 1 2 571.559 6.663 50 0 in-vitro KKAALO CC(=O)Oc1ccc2c(c1)Cc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(NCC[NH+](Cc3ccccn3)Cc3ccccn3)ccc21 ZINC000150351715 571462252 /nfs/dbraw/zinc/46/22/52/571462252.db2.gz UQDHNTDMIFUWBO-UHFFFAOYSA-N 1 2 654.723 5.808 50 0 KKAALO COc1c(I)cc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccccc2)cc1I ZINC000150415878 571485639 /nfs/dbraw/zinc/48/56/39/571485639.db2.gz QUHIEZKWGRIZLE-QFIPXVFZSA-N 1 2 662.269 6.291 50 0 KKAALO COc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150423477 571488846 /nfs/dbraw/zinc/48/88/46/571488846.db2.gz GKXSDDWASWIUFC-UHFFFAOYSA-N 1 2 673.658 7.161 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000150428839 571492473 /nfs/dbraw/zinc/49/24/73/571492473.db2.gz GVRBTXXOBMXJLS-CXNUKBDRSA-N 1 2 623.492 6.900 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000150428839 571492474 /nfs/dbraw/zinc/49/24/74/571492474.db2.gz GVRBTXXOBMXJLS-CXNUKBDRSA-N 1 2 623.492 6.900 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000150461443 571506296 /nfs/dbraw/zinc/50/62/96/571506296.db2.gz ODZPJKDCBPNIER-UHFFFAOYSA-N 1 2 638.837 8.272 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000150461443 571506299 /nfs/dbraw/zinc/50/62/99/571506299.db2.gz ODZPJKDCBPNIER-UHFFFAOYSA-N 1 2 638.837 8.272 50 0 KKAALO CCOc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000150464106 571507750 /nfs/dbraw/zinc/50/77/50/571507750.db2.gz ITAOUYNBBXQCKN-KDXMTYKHSA-N 1 2 728.775 9.233 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cc(Br)ccc3OC)CC2)c1 ZINC000150506480 571519206 /nfs/dbraw/zinc/51/92/06/571519206.db2.gz VJCOEMODNTVTCX-UHFFFAOYSA-N 1 2 715.592 6.973 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169677144 571554847 /nfs/dbraw/zinc/55/48/47/571554847.db2.gz QTPVUCQDEGSIML-XRHLQHRESA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169677144 571554848 /nfs/dbraw/zinc/55/48/48/571554848.db2.gz QTPVUCQDEGSIML-XRHLQHRESA-N 1 2 558.531 5.384 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccc(OC)cc3)C[C@@H]2C)cc1 ZINC000169680852 571556968 /nfs/dbraw/zinc/55/69/68/571556968.db2.gz JQAQQQZHJDOKBZ-GTYOFVGBSA-N 1 2 561.748 5.256 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccc(OC)cc3)C[C@@H]2C)cc1 ZINC000169680852 571556970 /nfs/dbraw/zinc/55/69/70/571556970.db2.gz JQAQQQZHJDOKBZ-GTYOFVGBSA-N 1 2 561.748 5.256 50 0 KKAALO Cc1cccc(CSC2=NC3=[NH+][C@H](C)[C@H](C(=O)Nc4ccc(C)cc4C)[C@H](c4ccccc4Cl)N3N2)c1 ZINC000201877677 571569297 /nfs/dbraw/zinc/56/92/97/571569297.db2.gz ROKHPQBRFOXBAN-BQQUOAEZSA-N 1 2 532.113 6.429 50 0 KKAALO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC ZINC000205893112 571571994 /nfs/dbraw/zinc/57/19/94/571571994.db2.gz FKCWHHYUMFGOPY-UHFFFAOYSA-N 1 2 588.567 5.468 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263585191 572117046 /nfs/dbraw/zinc/11/70/46/572117046.db2.gz GCNPVQNSQCCGSM-IGKIAQTJSA-N 1 2 645.782 5.220 50 0 KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585354 572118038 /nfs/dbraw/zinc/11/80/38/572118038.db2.gz HSAFPAGDPWLJHC-SSEXGKCCSA-N 1 2 629.706 5.246 50 0 KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585354 572118040 /nfs/dbraw/zinc/11/80/40/572118040.db2.gz HSAFPAGDPWLJHC-SSEXGKCCSA-N 1 2 629.706 5.246 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263586285 572122581 /nfs/dbraw/zinc/12/25/81/572122581.db2.gz SEBFBXMKTLJSTB-DFBJGRDBSA-N 1 2 627.742 5.377 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(F)c(Oc2ccccc2)c1 ZINC000334163508 572154929 /nfs/dbraw/zinc/15/49/29/572154929.db2.gz VHMIUNWIUKZNOO-WNJJXGMVSA-N 1 2 520.601 5.782 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229618593 572156973 /nfs/dbraw/zinc/15/69/73/572156973.db2.gz LAKIGZOBKWYZKP-CPJIJYJCSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229618593 572156978 /nfs/dbraw/zinc/15/69/78/572156978.db2.gz LAKIGZOBKWYZKP-CPJIJYJCSA-N 1 2 572.592 5.733 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229618408 572157237 /nfs/dbraw/zinc/15/72/37/572157237.db2.gz TXVNHDUTJPUEOX-IDFSYQMWSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229618408 572157240 /nfs/dbraw/zinc/15/72/40/572157240.db2.gz TXVNHDUTJPUEOX-IDFSYQMWSA-N 1 2 595.482 6.984 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229889751 572165686 /nfs/dbraw/zinc/16/56/86/572165686.db2.gz UIOGEXJBGYNMDY-YCAMKHIRSA-N 1 2 555.915 5.652 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229889751 572165690 /nfs/dbraw/zinc/16/56/90/572165690.db2.gz UIOGEXJBGYNMDY-YCAMKHIRSA-N 1 2 555.915 5.652 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000229984849 572176604 /nfs/dbraw/zinc/17/66/04/572176604.db2.gz RIGHMIVMDXYPQN-DZHULAFLSA-N 1 2 581.491 6.492 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000229984849 572176609 /nfs/dbraw/zinc/17/66/09/572176609.db2.gz RIGHMIVMDXYPQN-DZHULAFLSA-N 1 2 581.491 6.492 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000230016828 572178890 /nfs/dbraw/zinc/17/88/90/572178890.db2.gz DONVODVJWMZPAL-XMFJDCMESA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000230016828 572178895 /nfs/dbraw/zinc/17/88/95/572178895.db2.gz DONVODVJWMZPAL-XMFJDCMESA-N 1 2 570.645 6.076 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230070979 572182352 /nfs/dbraw/zinc/18/23/52/572182352.db2.gz MPAREKZFMHDPLG-SVBPBHIXSA-N 1 2 521.683 5.017 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230070979 572182353 /nfs/dbraw/zinc/18/23/53/572182353.db2.gz MPAREKZFMHDPLG-SVBPBHIXSA-N 1 2 521.683 5.017 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000245245642 572217799 /nfs/dbraw/zinc/21/77/99/572217799.db2.gz FMKKTXZITMUIJJ-FQUZAXHOSA-N 1 2 551.952 5.821 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000245245642 572217802 /nfs/dbraw/zinc/21/78/02/572217802.db2.gz FMKKTXZITMUIJJ-FQUZAXHOSA-N 1 2 551.952 5.821 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245312326 572229946 /nfs/dbraw/zinc/22/99/46/572229946.db2.gz UGXUHDLIPCMGMI-NGSHPTGOSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245312326 572229949 /nfs/dbraw/zinc/22/99/49/572229949.db2.gz UGXUHDLIPCMGMI-NGSHPTGOSA-N 1 2 534.399 5.156 50 0 KKAALO CC(C)CN(C[C@H]1C[N@H+](Cc2cccc(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326661 572233031 /nfs/dbraw/zinc/23/30/31/572233031.db2.gz GSVGNCIRFXJYSG-YWEHKCAJSA-N 1 2 530.581 6.998 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000245327071 572233696 /nfs/dbraw/zinc/23/36/96/572233696.db2.gz IOAPQNKGSXJJIU-HFJWLAOPSA-N 1 2 527.065 5.253 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000245327071 572233700 /nfs/dbraw/zinc/23/37/00/572233700.db2.gz IOAPQNKGSXJJIU-HFJWLAOPSA-N 1 2 527.065 5.253 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@H]4C)cc(CC)[nH+]3)c2)C1 ZINC000245329265 572235559 /nfs/dbraw/zinc/23/55/59/572235559.db2.gz SAWYASCANKUZCQ-NFBKMPQASA-N 1 2 510.704 5.125 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000245343613 572239460 /nfs/dbraw/zinc/23/94/60/572239460.db2.gz UBTAEWPQWALLPC-MRDQGFSESA-N 1 2 582.550 5.063 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000245343613 572239464 /nfs/dbraw/zinc/23/94/64/572239464.db2.gz UBTAEWPQWALLPC-MRDQGFSESA-N 1 2 582.550 5.063 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000245343764 572239860 /nfs/dbraw/zinc/23/98/60/572239860.db2.gz YYSAKWIXFMJETR-HFJWLAOPSA-N 1 2 560.617 5.618 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000245343764 572239862 /nfs/dbraw/zinc/23/98/62/572239862.db2.gz YYSAKWIXFMJETR-HFJWLAOPSA-N 1 2 560.617 5.618 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247873161 572247430 /nfs/dbraw/zinc/24/74/30/572247430.db2.gz RTQYDJFDQDYJFO-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247873161 572247432 /nfs/dbraw/zinc/24/74/32/572247432.db2.gz RTQYDJFDQDYJFO-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247878986 572248003 /nfs/dbraw/zinc/24/80/03/572248003.db2.gz UZPCINOSVJYMKQ-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247878986 572248004 /nfs/dbraw/zinc/24/80/04/572248004.db2.gz UZPCINOSVJYMKQ-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248132744 572254770 /nfs/dbraw/zinc/25/47/70/572254770.db2.gz BJBLNPCNODJRDX-NLCLVCPQSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248132744 572254771 /nfs/dbraw/zinc/25/47/71/572254771.db2.gz BJBLNPCNODJRDX-NLCLVCPQSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248131491 572254797 /nfs/dbraw/zinc/25/47/97/572254797.db2.gz AVMJEHWRTVYLQJ-HXLKRRFRSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248131491 572254798 /nfs/dbraw/zinc/25/47/98/572254798.db2.gz AVMJEHWRTVYLQJ-HXLKRRFRSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000248140424 572255231 /nfs/dbraw/zinc/25/52/31/572255231.db2.gz PLWQDHYCKXVZKF-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000248140424 572255232 /nfs/dbraw/zinc/25/52/32/572255232.db2.gz PLWQDHYCKXVZKF-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000248146196 572255401 /nfs/dbraw/zinc/25/54/01/572255401.db2.gz SJPVAXGBPOKESA-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000248146196 572255402 /nfs/dbraw/zinc/25/54/02/572255402.db2.gz SJPVAXGBPOKESA-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248177365 572256251 /nfs/dbraw/zinc/25/62/51/572256251.db2.gz ZRULEWIEPMSUTB-MXMCVKMKSA-N 1 2 554.646 6.375 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248177365 572256252 /nfs/dbraw/zinc/25/62/52/572256252.db2.gz ZRULEWIEPMSUTB-MXMCVKMKSA-N 1 2 554.646 6.375 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000248336487 572258278 /nfs/dbraw/zinc/25/82/78/572258278.db2.gz OMPBQKVPXHDZAL-CKBJTTGDSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000248336487 572258279 /nfs/dbraw/zinc/25/82/79/572258279.db2.gz OMPBQKVPXHDZAL-CKBJTTGDSA-N 1 2 566.872 5.970 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248382866 572258769 /nfs/dbraw/zinc/25/87/69/572258769.db2.gz YKFUPMVNJQQBKK-MXMCVKMKSA-N 1 2 584.628 5.796 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248382866 572258771 /nfs/dbraw/zinc/25/87/71/572258771.db2.gz YKFUPMVNJQQBKK-MXMCVKMKSA-N 1 2 584.628 5.796 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373030 572282167 /nfs/dbraw/zinc/28/21/67/572282167.db2.gz HMSACZQRUSJPKE-ZPULPCPSSA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373030 572282169 /nfs/dbraw/zinc/28/21/69/572282169.db2.gz HMSACZQRUSJPKE-ZPULPCPSSA-N 1 2 598.655 6.186 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253376420 572282290 /nfs/dbraw/zinc/28/22/90/572282290.db2.gz TWCBHMWSSWIGMU-CPONHVLOSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253376420 572282291 /nfs/dbraw/zinc/28/22/91/572282291.db2.gz TWCBHMWSSWIGMU-CPONHVLOSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253376303 572282296 /nfs/dbraw/zinc/28/22/96/572282296.db2.gz SSAXPXLTMOAPIU-XKEBTDTJSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253376303 572282297 /nfs/dbraw/zinc/28/22/97/572282297.db2.gz SSAXPXLTMOAPIU-XKEBTDTJSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253376421 572282299 /nfs/dbraw/zinc/28/22/99/572282299.db2.gz TWCBHMWSSWIGMU-XKEBTDTJSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253376421 572282300 /nfs/dbraw/zinc/28/23/00/572282300.db2.gz TWCBHMWSSWIGMU-XKEBTDTJSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253374896 572282345 /nfs/dbraw/zinc/28/23/45/572282345.db2.gz NWLVKPXMVABOBZ-XKEBTDTJSA-N 1 2 623.536 7.762 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253374896 572282346 /nfs/dbraw/zinc/28/23/46/572282346.db2.gz NWLVKPXMVABOBZ-XKEBTDTJSA-N 1 2 623.536 7.762 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253409874 572287181 /nfs/dbraw/zinc/28/71/81/572287181.db2.gz MORUMOGZYRQVLQ-JKFCTSDTSA-N 1 2 655.796 6.013 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253487798 572290890 /nfs/dbraw/zinc/29/08/90/572290890.db2.gz QHQGFFQVGDYKFW-ZPULPCPSSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253487798 572290891 /nfs/dbraw/zinc/29/08/91/572290891.db2.gz QHQGFFQVGDYKFW-ZPULPCPSSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253487796 572290905 /nfs/dbraw/zinc/29/09/05/572290905.db2.gz QHQGFFQVGDYKFW-BRQNREJHSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253487796 572290906 /nfs/dbraw/zinc/29/09/06/572290906.db2.gz QHQGFFQVGDYKFW-BRQNREJHSA-N 1 2 614.654 5.611 50 0 KKAALO COC(=O)c1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)cc1 ZINC000100907720 1069767495 /nfs/dbraw/zinc/76/74/95/1069767495.db2.gz DOULBEOCTZSYMD-HSZRJFAPSA-N 1 2 576.999 6.160 50 0 KKAALO COC(=O)c1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)cc1 ZINC000100907720 1069767505 /nfs/dbraw/zinc/76/75/05/1069767505.db2.gz DOULBEOCTZSYMD-HSZRJFAPSA-N 1 2 576.999 6.160 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409415234 1069813349 /nfs/dbraw/zinc/81/33/49/1069813349.db2.gz XPRQINNUXKBVMF-WBBHLRKXSA-N 1 2 613.715 5.123 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000409413897 1069810214 /nfs/dbraw/zinc/81/02/14/1069810214.db2.gz GCNPVQNSQCCGSM-RPLLCQBOSA-N 1 2 645.782 5.220 50 0 KKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1 ZINC000101886017 1069822453 /nfs/dbraw/zinc/82/24/53/1069822453.db2.gz SJQBOJVKXFKPQT-UHFFFAOYSA-N 1 2 576.672 6.858 50 0 KKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1 ZINC000101886017 1069822480 /nfs/dbraw/zinc/82/24/80/1069822480.db2.gz SJQBOJVKXFKPQT-UHFFFAOYSA-N 1 2 576.672 6.858 50 0 KKAALO COc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1OC[C@@H]1CCCN(C(=O)c2ccc(C)s2)C1 ZINC000102433735 1069857778 /nfs/dbraw/zinc/85/77/78/1069857778.db2.gz INJITBKCKBHUDS-XMMPIXPASA-N 1 2 554.156 5.972 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2cc(C)c3ccccc3[nH+]2)CC1 ZINC000604404174 1071269190 /nfs/dbraw/zinc/26/91/90/1071269190.db2.gz DROKCKSTKOZUON-XMCGBUKPSA-N 1 2 707.872 5.895 50 0 KKAALO COC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604418996 1071274560 /nfs/dbraw/zinc/27/45/60/1071274560.db2.gz DKPCNFOJELPULY-SFHVURJKSA-N 1 2 516.381 5.090 50 0 KKAALO COC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604418996 1071274580 /nfs/dbraw/zinc/27/45/80/1071274580.db2.gz DKPCNFOJELPULY-SFHVURJKSA-N 1 2 516.381 5.090 50 0 KKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 ZINC000014994153 1072894936 /nfs/dbraw/zinc/89/49/36/1072894936.db2.gz XCGGINGGAZKHEL-UHFFFAOYSA-N 1 2 514.601 5.120 50 0 KKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 ZINC000014994153 1072894940 /nfs/dbraw/zinc/89/49/40/1072894940.db2.gz XCGGINGGAZKHEL-UHFFFAOYSA-N 1 2 514.601 5.120 50 0 KKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)Cc3ccsc3)CC2)c1 ZINC000015068056 1072896215 /nfs/dbraw/zinc/89/62/15/1072896215.db2.gz PKHPNKISAXZUEL-UHFFFAOYSA-N 1 2 502.640 5.043 50 0 KKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)Cc3ccsc3)CC2)c1 ZINC000015068056 1072896225 /nfs/dbraw/zinc/89/62/25/1072896225.db2.gz PKHPNKISAXZUEL-UHFFFAOYSA-N 1 2 502.640 5.043 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000000700583 551529173 /nfs/dbraw/zinc/52/91/73/551529173.db2.gz SHNIAJMIVGROPT-UHFFFAOYSA-N 1 2 584.786 5.984 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000000700583 551529176 /nfs/dbraw/zinc/52/91/76/551529176.db2.gz SHNIAJMIVGROPT-UHFFFAOYSA-N 1 2 584.786 5.984 50 0 KKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Br)cc2)c(OC)c1 ZINC000001431476 551670410 /nfs/dbraw/zinc/67/04/10/551670410.db2.gz FICDJCARMPNBLC-DEOSSOPVSA-N 1 2 519.399 5.744 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)C(c3ccccc3)c3ccccc3)c2cc1OC ZINC000002087761 551757267 /nfs/dbraw/zinc/75/72/67/551757267.db2.gz YKTKKOHVWWSWQY-UHFFFAOYSA-N 1 2 548.639 6.631 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(Cl)c(Cl)c3)c2cc1OC ZINC000002121382 551770683 /nfs/dbraw/zinc/77/06/83/551770683.db2.gz JTKGMBWRADIFBR-UHFFFAOYSA-N 1 2 527.404 6.419 50 0 biogenic KKAALO CCOC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)N1c1ccc([NH+](CC)CC)cc1 ZINC000002137566 551773835 /nfs/dbraw/zinc/77/38/35/551773835.db2.gz HGUCOOWKCFEBAN-NDEPHWFRSA-N 1 2 502.615 5.452 50 0 KKAALO CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CC[N@@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000002213956 551794635 /nfs/dbraw/zinc/79/46/35/551794635.db2.gz HBAJJGLXFFHEFI-KFACBJOOSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CC[N@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000002213956 551794636 /nfs/dbraw/zinc/79/46/36/551794636.db2.gz HBAJJGLXFFHEFI-KFACBJOOSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO COc1ccc(Br)cc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1F)N1NC=NC1=[NH+]2 ZINC000002246498 551799806 /nfs/dbraw/zinc/79/98/06/551799806.db2.gz AHHAEFZVLADZFX-BJKOFHAPSA-N 1 2 505.347 5.401 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000002426826 552116928 /nfs/dbraw/zinc/11/69/28/552116928.db2.gz RCBSIFQSAOTHKJ-UHFFFAOYSA-N 1 2 509.216 5.616 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000002432919 552118358 /nfs/dbraw/zinc/11/83/58/552118358.db2.gz JRJCDJXJYQTVKJ-RZNYTTDSSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000002432919 552118361 /nfs/dbraw/zinc/11/83/61/552118361.db2.gz JRJCDJXJYQTVKJ-RZNYTTDSSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cc(Br)c(NC(=O)CSc2[nH+]cnc3c2cnn3Cc2ccccc2)c(Br)c1 ZINC000002446860 552121523 /nfs/dbraw/zinc/12/15/23/552121523.db2.gz QMGRJFCHKMPDFE-UHFFFAOYSA-N 1 2 547.276 5.439 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000002651943 552146978 /nfs/dbraw/zinc/14/69/78/552146978.db2.gz ZRKRDUQALDCGGL-INIZCTEOSA-N 1 2 507.557 5.703 50 0 KKAALO COc1cc(Br)c(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000002907860 552213227 /nfs/dbraw/zinc/21/32/27/552213227.db2.gz BGNCITJJIQLHPG-SANMLTNESA-N 1 2 532.862 6.285 50 0 KKAALO COc1cc(Br)c(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000002907860 552213230 /nfs/dbraw/zinc/21/32/30/552213230.db2.gz BGNCITJJIQLHPG-SANMLTNESA-N 1 2 532.862 6.285 50 0 KKAALO Cc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911867 552214904 /nfs/dbraw/zinc/21/49/04/552214904.db2.gz BENMEOGNBRZSPC-UHFFFAOYSA-N 1 2 559.440 5.323 50 0 KKAALO COc1ccc(C[NH+]2CCN(c3nc(Cc4ccccc4)nc4sc5c(c43)CCCC5)CC2)c(OC)c1OC ZINC000002921838 552220815 /nfs/dbraw/zinc/22/08/15/552220815.db2.gz CUZPWRGDCUDSMM-UHFFFAOYSA-N 1 2 544.721 5.509 50 0 KKAALO COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(OCc3ccccc3)c(Br)c1)[N@H+](C)C2 ZINC000003124377 552291326 /nfs/dbraw/zinc/29/13/26/552291326.db2.gz JBLPNJBYJIKQKZ-MUUNZHRXSA-N 1 2 544.489 7.345 50 0 KKAALO COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(OCc3ccccc3)c(Br)c1)[N@@H+](C)C2 ZINC000003124377 552291329 /nfs/dbraw/zinc/29/13/29/552291329.db2.gz JBLPNJBYJIKQKZ-MUUNZHRXSA-N 1 2 544.489 7.345 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000003237183 552317233 /nfs/dbraw/zinc/31/72/33/552317233.db2.gz ZHLAWQAPQVOISN-UHFFFAOYSA-N 1 2 511.050 6.822 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000003237183 552317234 /nfs/dbraw/zinc/31/72/34/552317234.db2.gz ZHLAWQAPQVOISN-UHFFFAOYSA-N 1 2 511.050 6.822 50 0 KKAALO CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003281323 552336171 /nfs/dbraw/zinc/33/61/71/552336171.db2.gz SUZXOBFMFRBBGX-UHFFFAOYSA-N 1 2 558.523 5.372 50 0 KKAALO CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003281323 552336173 /nfs/dbraw/zinc/33/61/73/552336173.db2.gz SUZXOBFMFRBBGX-UHFFFAOYSA-N 1 2 558.523 5.372 50 0 KKAALO COc1ccc(Br)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000003289932 552340163 /nfs/dbraw/zinc/34/01/63/552340163.db2.gz HPZKQVYIXZGZHN-PMERELPUSA-N 1 2 576.498 7.569 50 0 KKAALO CCOC(=O)c1c(NC(=O)C[N@H+](C)CCOc2ccc(Br)cc2)sc(C)c1-c1ccc(C)cc1 ZINC000003491573 552390361 /nfs/dbraw/zinc/39/03/61/552390361.db2.gz CLEZTAOIJOVXBB-UHFFFAOYSA-N 1 2 545.499 5.920 50 0 KKAALO CCOC(=O)c1c(NC(=O)C[N@@H+](C)CCOc2ccc(Br)cc2)sc(C)c1-c1ccc(C)cc1 ZINC000003491573 552390364 /nfs/dbraw/zinc/39/03/64/552390364.db2.gz CLEZTAOIJOVXBB-UHFFFAOYSA-N 1 2 545.499 5.920 50 0 KKAALO CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCCC[N@H+](CC)c2cccc(C)c2)cc1 ZINC000003619928 552393202 /nfs/dbraw/zinc/39/32/02/552393202.db2.gz MWWLRFLKUZMCNQ-GDLZYMKVSA-N 1 2 581.511 5.386 50 0 KKAALO CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCCC[N@@H+](CC)c2cccc(C)c2)cc1 ZINC000003619928 552393203 /nfs/dbraw/zinc/39/32/03/552393203.db2.gz MWWLRFLKUZMCNQ-GDLZYMKVSA-N 1 2 581.511 5.386 50 0 KKAALO Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)CC1 ZINC000004788061 552482601 /nfs/dbraw/zinc/48/26/01/552482601.db2.gz QJMYORVIDABGHE-UHFFFAOYSA-N 1 2 548.131 5.809 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(I)c2)c(OC)cc1Cl ZINC000005918285 552511648 /nfs/dbraw/zinc/51/16/48/552511648.db2.gz GPHZGURPWHKBRU-DEOSSOPVSA-N 1 2 600.844 6.239 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3cc(C(C)C)c(OC)cc3C)c2cc1OC ZINC000006038855 552520881 /nfs/dbraw/zinc/52/08/81/552520881.db2.gz ZUPNBJPWOBYRCC-UHFFFAOYSA-N 1 2 580.703 6.101 50 0 biogenic KKAALO Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000006716957 552972538 /nfs/dbraw/zinc/97/25/38/552972538.db2.gz HHZIURLSWUIHRB-UHFFFAOYSA-N 1 2 529.526 6.356 50 0 fda KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)cc2s1)c1ccccc1 ZINC000008445152 553053373 /nfs/dbraw/zinc/05/33/73/553053373.db2.gz JSGOGYGMXBZBNI-UHFFFAOYSA-N 1 2 517.684 5.400 50 0 KKAALO CCOc1cc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc(OCC)c1OCC ZINC000008590766 553082002 /nfs/dbraw/zinc/08/20/02/553082002.db2.gz UNDMTUOTCGBDNZ-UHFFFAOYSA-N 1 2 520.029 7.389 50 0 KKAALO COc1cc2nc(SCc3ccc(F)cc3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000008595864 553089243 /nfs/dbraw/zinc/08/92/43/553089243.db2.gz SKFAVQRFYSKWMV-UHFFFAOYSA-N 1 2 528.613 5.627 50 0 KKAALO O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000008686762 553115816 /nfs/dbraw/zinc/11/58/16/553115816.db2.gz VQXSNYFYZCZTJJ-UHFFFAOYSA-N 1 2 547.627 5.313 50 0 KKAALO O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000008912902 553185322 /nfs/dbraw/zinc/18/53/22/553185322.db2.gz DBRHJPITWSPFNZ-UHFFFAOYSA-N 1 2 518.461 5.774 50 0 KKAALO O=C(Nc1c(F)c(F)cc(F)c1F)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000008912901 553185336 /nfs/dbraw/zinc/18/53/36/553185336.db2.gz PBLWYEONFLTTGV-UHFFFAOYSA-N 1 2 500.471 5.635 50 0 KKAALO COc1ccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1OC ZINC000008915097 553186091 /nfs/dbraw/zinc/18/60/91/553186091.db2.gz SEKFUTYFZBNRML-UHFFFAOYSA-N 1 2 518.566 5.130 50 0 biogenic KKAALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C(C)(C)[C@@H]2c2ccccc2)cc1 ZINC000009427867 553260175 /nfs/dbraw/zinc/26/01/75/553260175.db2.gz GPRZGXJAEINPEC-XIFFEERXSA-N 1 2 527.716 8.440 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@@H](C)C3)cc(C)c2c1 ZINC000009598369 553284482 /nfs/dbraw/zinc/28/44/82/553284482.db2.gz PNTKJWHBJLGGLU-QZTJIDSGSA-N 1 2 509.050 6.045 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)cc3)n2n1 ZINC000012437861 553366441 /nfs/dbraw/zinc/36/64/41/553366441.db2.gz AQBAWQFIFSYCGH-UHFFFAOYSA-N 1 2 513.026 5.807 50 0 KKAALO COc1ccc(-c2nn(C[NH+](Cc3ccccc3)Cc3ccccc3)c(=S)n2C[C@@H]2CCCO2)cc1 ZINC000012621311 553403712 /nfs/dbraw/zinc/40/37/12/553403712.db2.gz IHLYJCNCKCYQJD-MHZLTWQESA-N 1 2 500.668 5.929 50 0 KKAALO COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C=C[NH2+]N(C)c1ncc(C(F)(F)F)cc1Cl ZINC000012949762 553428092 /nfs/dbraw/zinc/42/80/92/553428092.db2.gz YLVKYNHMAJDFRY-VOTSOKGWSA-N 1 2 590.864 5.376 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015998961 553549520 /nfs/dbraw/zinc/54/95/20/553549520.db2.gz CBXVJIZIQOPZFU-LIONHTAISA-N 1 2 503.385 5.387 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015998961 553549523 /nfs/dbraw/zinc/54/95/23/553549523.db2.gz CBXVJIZIQOPZFU-LIONHTAISA-N 1 2 503.385 5.387 50 0 KKAALO CCOc1ccc2nc(NC(=O)CSc3nnc([C@@H](CC)[NH+](C)C)n3C3CCCCC3)sc2c1 ZINC000016050349 553554995 /nfs/dbraw/zinc/55/49/95/553554995.db2.gz CXENUZSHFMZMFW-LJQANCHMSA-N 1 2 502.710 5.535 50 0 KKAALO Cc1cc(C)cc(N2C(=O)[C@H](C)S[C@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)c1 ZINC000016269129 553557999 /nfs/dbraw/zinc/55/79/99/553557999.db2.gz IGSCGOMJCZVIBE-BNHRFMORSA-N 1 2 525.718 5.884 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)cc12 ZINC000020138503 553593916 /nfs/dbraw/zinc/59/39/16/553593916.db2.gz IZAPSPWEEURQDM-QZTJIDSGSA-N 1 2 512.576 6.402 50 0 KKAALO Cc1[nH]c2ccc(Br)cc2c(=O)c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019793728 553616825 /nfs/dbraw/zinc/61/68/25/553616825.db2.gz BKZOTWGHOXUWCB-UHFFFAOYSA-N 1 2 502.456 5.506 50 0 KKAALO Cc1[nH]c2ccccc2c1CC[NH2+][C@@H](c1nnnn1-c1c(C)cccc1C)c1ccc(Cl)cc1Cl ZINC000019848403 553623673 /nfs/dbraw/zinc/62/36/73/553623673.db2.gz DXVNAFYMHMNQCU-RUZDIDTESA-N 1 2 505.453 6.297 50 0 KKAALO CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc32)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019871672 553629236 /nfs/dbraw/zinc/62/92/36/553629236.db2.gz DEKJFQQYTOIFLY-GDLZYMKVSA-N 1 2 514.029 5.581 50 0 KKAALO Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@@H+](C)C4)c1 ZINC000020326560 553638844 /nfs/dbraw/zinc/63/88/44/553638844.db2.gz YTIOYHSZACCEEX-UHFFFAOYSA-N 1 2 511.072 5.128 50 0 KKAALO Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@H+](C)C4)c1 ZINC000020326560 553638846 /nfs/dbraw/zinc/63/88/46/553638846.db2.gz YTIOYHSZACCEEX-UHFFFAOYSA-N 1 2 511.072 5.128 50 0 KKAALO Cc1ccc(C)c(CN2c3ccccc3S/C(=C\c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)C2=O)c1 ZINC000020355130 553640502 /nfs/dbraw/zinc/64/05/02/553640502.db2.gz HNOAXUMGVDBVFU-BRPDVVIDSA-N 1 2 527.690 5.045 50 0 KKAALO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N1c1cccc(Cl)c1 ZINC000072422403 553652148 /nfs/dbraw/zinc/65/21/48/553652148.db2.gz JQPHFKDYJFKYRY-GDLZYMKVSA-N 1 2 518.082 5.532 50 0 KKAALO Cc1ccccc1-n1c(=O)c2c3c(sc2nc1SCc1ccc(Cl)c(Cl)c1)C[N@H+](C)CC3 ZINC000020025225 553663441 /nfs/dbraw/zinc/66/34/41/553663441.db2.gz UUMNSBFGDIRNHI-UHFFFAOYSA-N 1 2 502.492 6.343 50 0 KKAALO Cc1ccccc1-n1c(=O)c2c3c(sc2nc1SCc1ccc(Cl)c(Cl)c1)C[N@@H+](C)CC3 ZINC000020025225 553663443 /nfs/dbraw/zinc/66/34/43/553663443.db2.gz UUMNSBFGDIRNHI-UHFFFAOYSA-N 1 2 502.492 6.343 50 0 KKAALO C[C@H](CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000079194288 553669327 /nfs/dbraw/zinc/66/93/27/553669327.db2.gz OSUWNCLMMHAWGU-IBSBYLPNSA-N 1 2 594.837 5.466 50 0 biogenic KKAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCN(c5c(C)cccc5C)CC4)ccc3c2=O)c1 ZINC000084219604 553677237 /nfs/dbraw/zinc/67/72/37/553677237.db2.gz AEZAVGDWBUVJDF-VWLOTQADSA-N 1 2 528.649 5.381 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000085422753 553681701 /nfs/dbraw/zinc/68/17/01/553681701.db2.gz FOAITIBJPOASQX-UHFFFAOYSA-N 1 2 510.638 6.135 50 0 KKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1ccc(C)cc1Cl)CC(C)(C)O2 ZINC000020725663 553689945 /nfs/dbraw/zinc/68/99/45/553689945.db2.gz NAXJASQBERLNHO-XMMPIXPASA-N 1 2 518.123 5.681 50 0 KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(Cl)ccc3OC)oc21 ZINC000020730117 553691457 /nfs/dbraw/zinc/69/14/57/553691457.db2.gz HMGBKWYIBYHTMS-SFHVURJKSA-N 1 2 518.079 5.586 50 0 KKAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)[C@H](c3ccccc3)C3CCCC3)cc12 ZINC000020108707 553691489 /nfs/dbraw/zinc/69/14/89/553691489.db2.gz ZFZHOARIBNBSCC-GDLZYMKVSA-N 1 2 506.654 5.572 50 0 KKAALO COc1cccc([C@@H]2[NH2+][C@@H](c3cccc(OC)c3OC)C3C(=O)C2[C@@H](c2cccc(OC)c2OC)N[C@@H]3c2cccc(OC)c2OC)c1OC ZINC000095100684 553699390 /nfs/dbraw/zinc/69/93/90/553699390.db2.gz VAYXHRUVUUPVJG-HEOWHWMBSA-N 1 2 684.786 6.028 50 0 KKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000021162075 553708331 /nfs/dbraw/zinc/70/83/31/553708331.db2.gz XCDYATQAQBNHNL-UHFFFAOYSA-N 1 2 500.618 5.545 50 0 KKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000021162545 553708710 /nfs/dbraw/zinc/70/87/10/553708710.db2.gz ICPCHLJVZJMTRB-VHHUBUANSA-N 1 2 514.689 6.161 50 0 KKAALO O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162878 553708852 /nfs/dbraw/zinc/70/88/52/553708852.db2.gz YLFWSVXMZHHMGP-UHFFFAOYSA-N 1 2 519.624 6.065 50 0 KKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281823 553737486 /nfs/dbraw/zinc/73/74/86/553737486.db2.gz BGSJVHVWNMIFQR-UHFFFAOYSA-N 1 2 512.576 6.091 50 0 KKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281823 553737487 /nfs/dbraw/zinc/73/74/87/553737487.db2.gz BGSJVHVWNMIFQR-UHFFFAOYSA-N 1 2 512.576 6.091 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000096287434 553738291 /nfs/dbraw/zinc/73/82/91/553738291.db2.gz BJLZDDZNOFEUDF-UHFFFAOYSA-N 1 2 514.673 6.552 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)cc1 ZINC000096287457 553738306 /nfs/dbraw/zinc/73/83/06/553738306.db2.gz CMDKTGCAECLXBU-UHFFFAOYSA-N 1 2 524.690 6.192 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)c1 ZINC000096288175 553739243 /nfs/dbraw/zinc/73/92/43/553739243.db2.gz PSQQOFXDBVMCFY-UHFFFAOYSA-N 1 2 510.638 5.180 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)CC(C)C)CC2)c1 ZINC000096288348 553739774 /nfs/dbraw/zinc/73/97/74/553739774.db2.gz BCXBFVOAIJQHOS-UHFFFAOYSA-N 1 2 510.682 5.984 50 0 KKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000096289738 553741979 /nfs/dbraw/zinc/74/19/79/553741979.db2.gz CAPVMYRVJSBXQV-UHFFFAOYSA-N 1 2 510.535 5.880 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096294414 553747844 /nfs/dbraw/zinc/74/78/44/553747844.db2.gz FIDREOUPVFMQGX-UHFFFAOYSA-N 1 2 524.596 5.757 50 0 KKAALO Fc1ccc(OCCN2CC[NH+]([C@H]3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)cc1 ZINC000096593938 553756726 /nfs/dbraw/zinc/75/67/26/553756726.db2.gz WJFVWSMPUNYCOB-DEOSSOPVSA-N 1 2 503.470 6.578 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852766 553761587 /nfs/dbraw/zinc/76/15/87/553761587.db2.gz AWFFFWXEDQYTNV-SANMLTNESA-N 1 2 574.548 6.064 50 0 KKAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022918974 553766849 /nfs/dbraw/zinc/76/68/49/553766849.db2.gz OALJUWLXFWRWFU-RMKNXTFCSA-N 1 2 524.086 5.515 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335267 553773885 /nfs/dbraw/zinc/77/38/85/553773885.db2.gz IWYSINDMNIBZES-YTCPBCGMSA-N 1 2 504.074 5.790 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023424905 553775157 /nfs/dbraw/zinc/77/51/57/553775157.db2.gz KQJMFISDJZWZQJ-MHZLTWQESA-N 1 2 515.000 5.237 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023428582 553775401 /nfs/dbraw/zinc/77/54/01/553775401.db2.gz QMPKWKXYMVYOHX-ZGIBFIJWSA-N 1 2 520.073 5.490 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023429883 553775642 /nfs/dbraw/zinc/77/56/42/553775642.db2.gz PFWBXJGBFOKXFN-DEOSSOPVSA-N 1 2 500.426 5.113 50 0 KKAALO O=C(Nc1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023433974 553776203 /nfs/dbraw/zinc/77/62/03/553776203.db2.gz IVXIBPJKKQPXIK-RUZDIDTESA-N 1 2 517.979 6.466 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(C)oc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023434090 553776514 /nfs/dbraw/zinc/77/65/14/553776514.db2.gz GXBFTSWGOJVCLH-SANMLTNESA-N 1 2 511.018 5.052 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000023434054 553776536 /nfs/dbraw/zinc/77/65/36/553776536.db2.gz ZKGZTFRPQSZGRU-XMMPIXPASA-N 1 2 500.426 5.113 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023434987 553776702 /nfs/dbraw/zinc/77/67/02/553776702.db2.gz USEFBXDAFKIMTJ-RUZDIDTESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023435554 553776827 /nfs/dbraw/zinc/77/68/27/553776827.db2.gz XLIHGFFYWYSVCK-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)n(C)n1 ZINC000023438386 553777619 /nfs/dbraw/zinc/77/76/19/553777619.db2.gz BQVDOPFAPZWSBM-DEOSSOPVSA-N 1 2 520.983 5.117 50 0 KKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023439408 553777979 /nfs/dbraw/zinc/77/79/79/553777979.db2.gz XHHWSUCZUUCIHW-RUZDIDTESA-N 1 2 506.927 5.612 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)OCc2ccc(C)cc2)c1 ZINC000023440362 553778251 /nfs/dbraw/zinc/77/82/51/553778251.db2.gz DBXYMONPECATMY-LJAQVGFWSA-N 1 2 519.642 5.128 50 0 KKAALO O=C(Nc1cc(F)ccc1F)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000023441076 553778501 /nfs/dbraw/zinc/77/85/01/553778501.db2.gz QQFKIXLTQKMMIF-VWLOTQADSA-N 1 2 519.514 5.939 50 0 KKAALO CCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023440933 553778585 /nfs/dbraw/zinc/77/85/85/553778585.db2.gz OSVHPHBLBQUYFX-UHFFFAOYSA-N 1 2 506.712 5.487 50 0 KKAALO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023444507 553779590 /nfs/dbraw/zinc/77/95/90/553779590.db2.gz DFFKGQKBILLJIB-URLMMPGGSA-N 1 2 535.084 5.723 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c2ccc(Cl)cc2)c1 ZINC000023445110 553779597 /nfs/dbraw/zinc/77/95/97/553779597.db2.gz MAOLPOSTTXCYBE-MUUNZHRXSA-N 1 2 525.045 5.082 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023447890 553781096 /nfs/dbraw/zinc/78/10/96/553781096.db2.gz GBFXQKGRYKEUSI-AREMUKBSSA-N 1 2 519.494 5.566 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023452059 553782477 /nfs/dbraw/zinc/78/24/77/553782477.db2.gz BEMVWAYKQSSWJU-RUZDIDTESA-N 1 2 521.029 5.191 50 0 KKAALO COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000097947574 553787346 /nfs/dbraw/zinc/78/73/46/553787346.db2.gz WGFKABQJYSXKGO-JLPGSUDCSA-N 1 2 539.419 5.436 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2ccc(Cl)cc2)c1 ZINC000025145828 553795063 /nfs/dbraw/zinc/79/50/63/553795063.db2.gz PAKOICLAZHHHHE-SANMLTNESA-N 1 2 505.083 6.579 50 0 KKAALO Cc1ccc(-c2cc(C(=O)NCC[NH+]3CCN(C(=O)c4cc(-c5ccc(C)o5)nc5ccccc54)CC3)c3ccccc3n2)o1 ZINC000097948730 553796366 /nfs/dbraw/zinc/79/63/66/553796366.db2.gz GVGJGASAEGBAOK-UHFFFAOYSA-N 1 2 599.691 6.108 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097951068 553807001 /nfs/dbraw/zinc/80/70/01/553807001.db2.gz CQIZUKHZVDGYSF-WOJBJXKFSA-N 1 2 538.401 5.808 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+]([C@@H]3c4cccc5cccc(c45)[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000097951310 553808077 /nfs/dbraw/zinc/80/80/77/553808077.db2.gz LUZOJUBXJZSDTI-FQLXRVMXSA-N 1 2 546.092 5.334 50 0 KKAALO COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025575397 553810416 /nfs/dbraw/zinc/81/04/16/553810416.db2.gz WRQKKHKPDLVBNS-ZEQRLZLVSA-N 1 2 505.347 5.401 50 0 KKAALO CN(C)c1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025577955 553811119 /nfs/dbraw/zinc/81/11/19/553811119.db2.gz IUXVGYHKMXGOIP-JWQCQUIFSA-N 1 2 518.390 5.458 50 0 KKAALO O=C(Nc1ccccc1C(=O)N1CCCCC1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025776867 553813543 /nfs/dbraw/zinc/81/35/43/553813543.db2.gz VPNMHSFBIKWMOC-UHFFFAOYSA-N 1 2 504.634 5.672 50 0 KKAALO O=C(Nc1ccccc1C(=O)N1CCCCC1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025776867 553813546 /nfs/dbraw/zinc/81/35/46/553813546.db2.gz VPNMHSFBIKWMOC-UHFFFAOYSA-N 1 2 504.634 5.672 50 0 KKAALO COc1ccc(CSc2nnc3n2c2sc4c(c2c(=O)n3-c2cccc(Cl)c2)CC[N@@H+](C)C4)cc1 ZINC000097954123 553821566 /nfs/dbraw/zinc/82/15/66/553821566.db2.gz JVBJEORQKYISDR-UHFFFAOYSA-N 1 2 524.071 5.037 50 0 KKAALO COc1ccc(CSc2nnc3n2c2sc4c(c2c(=O)n3-c2cccc(Cl)c2)CC[N@H+](C)C4)cc1 ZINC000097954123 553821568 /nfs/dbraw/zinc/82/15/68/553821568.db2.gz JVBJEORQKYISDR-UHFFFAOYSA-N 1 2 524.071 5.037 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000097954886 553826450 /nfs/dbraw/zinc/82/64/50/553826450.db2.gz DVFQYKOKXFCNES-UHFFFAOYSA-N 1 2 531.869 6.237 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(/C=C4\SC(=O)N(Cc5ccc(C(F)(F)F)cc5)C4=O)cc3)CC2)cc1 ZINC000097956156 553836331 /nfs/dbraw/zinc/83/63/31/553836331.db2.gz QXGKZXDZBRCQPC-IMRQLAEWSA-N 1 2 595.643 5.909 50 0 KKAALO O=C(c1ccc(N[C@@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097956187 553836586 /nfs/dbraw/zinc/83/65/86/553836586.db2.gz JIRKVQNVDDAWKR-SWKSFIRPSA-N 1 2 586.692 5.653 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097956322 553837648 /nfs/dbraw/zinc/83/76/48/553837648.db2.gz BQGXWHLXKIZHDG-ONUIUJJFSA-N 1 2 550.055 5.674 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(/C=C4\SC(=O)N(Cc5cccc(Cl)c5)C4=O)cc3)CC2)cc1 ZINC000097956324 553837717 /nfs/dbraw/zinc/83/77/17/553837717.db2.gz NBGWSAOMLQEYGO-IMRQLAEWSA-N 1 2 562.091 5.543 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097956344 553838094 /nfs/dbraw/zinc/83/80/94/553838094.db2.gz DVECANRRUXBQHH-ONUIUJJFSA-N 1 2 533.600 5.159 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956444 553838803 /nfs/dbraw/zinc/83/88/03/553838803.db2.gz MYFFFKZMLOAZIX-ITYLOYPMSA-N 1 2 532.065 5.535 50 0 KKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(F)cc4)c(C)nn32)CC1 ZINC000032929405 553876488 /nfs/dbraw/zinc/87/64/88/553876488.db2.gz KZSSKQYRDKFFPU-UHFFFAOYSA-N 1 2 522.068 6.126 50 0 KKAALO FC(F)(F)Oc1ccc(Nc2nc(N3CCCCC3)[nH+]c(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 ZINC000033354728 553931268 /nfs/dbraw/zinc/93/12/68/553931268.db2.gz UMAYQHRHPICLIH-UHFFFAOYSA-N 1 2 533.986 5.484 50 0 KKAALO O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033356104 553939347 /nfs/dbraw/zinc/93/93/47/553939347.db2.gz GWJFSAFVJACMAI-SANMLTNESA-N 1 2 623.038 5.499 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1C ZINC000033356181 553939740 /nfs/dbraw/zinc/93/97/40/553939740.db2.gz WAZDGRCWBKNTQD-JGCGQSQUSA-N 1 2 556.106 6.227 50 0 KKAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2 ZINC000033357247 553947447 /nfs/dbraw/zinc/94/74/47/553947447.db2.gz FGSGUNKOHSBAPG-UHFFFAOYSA-N 1 2 601.147 6.343 50 0 KKAALO COc1ccc([C@@H]2[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000033357234 553947428 /nfs/dbraw/zinc/94/74/28/553947428.db2.gz CLTAQYGACSWQMH-SZAHLOSFSA-N 1 2 607.682 5.388 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)c2nnn3c4ccsc4c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)nc23)cc1 ZINC000033357542 553948923 /nfs/dbraw/zinc/94/89/23/553948923.db2.gz JTFJCKLSHKPETR-UHFFFAOYSA-N 1 2 608.793 6.207 50 0 KKAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 ZINC000033357840 553951346 /nfs/dbraw/zinc/95/13/46/553951346.db2.gz KEFOKDALEDEUJD-UHFFFAOYSA-N 1 2 533.097 5.237 50 0 KKAALO O=C(CSC1=[NH+][C@H](c2ccc(Cl)cc2)C2=C(N1)C(=Cc1ccc(Cl)cc1)CCC2)N(c1ccccc1)c1ccccc1 ZINC000097970823 553958595 /nfs/dbraw/zinc/95/85/95/553958595.db2.gz WAIFNGKSWMBSPX-FCXMUBCISA-N 1 2 610.610 9.613 50 0 KKAALO O=C(c1cc(-c2ccccc2)n(-c2nc(-c3cccc(O)c3)cs2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033435908 553960275 /nfs/dbraw/zinc/96/02/75/553960275.db2.gz OEBMJHLOEGBFAI-UHFFFAOYSA-N 1 2 521.646 5.326 50 0 KKAALO C[NH+]1CCN(C(=O)C[C@H](c2ccc(OCCc3ccccc3)cc2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000097971889 553963693 /nfs/dbraw/zinc/96/36/93/553963693.db2.gz JJVATRULDIVWJQ-GDLZYMKVSA-N 1 2 604.703 5.789 50 0 biogenic KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033742341 553971584 /nfs/dbraw/zinc/97/15/84/553971584.db2.gz IERHFAUKMWEGFG-HSZRJFAPSA-N 1 2 515.698 7.035 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033742341 553971582 /nfs/dbraw/zinc/97/15/82/553971582.db2.gz IERHFAUKMWEGFG-HSZRJFAPSA-N 1 2 515.698 7.035 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000033850313 553974879 /nfs/dbraw/zinc/97/48/79/553974879.db2.gz USNURTYXYGQUEU-UHFFFAOYSA-N 1 2 527.690 6.234 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000033850313 553974874 /nfs/dbraw/zinc/97/48/74/553974874.db2.gz USNURTYXYGQUEU-UHFFFAOYSA-N 1 2 527.690 6.234 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CC3)cs2)cc1 ZINC000033879346 553975776 /nfs/dbraw/zinc/97/57/76/553975776.db2.gz FKFKTYHTZUVXCP-UHFFFAOYSA-N 1 2 511.691 6.268 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CC3)cs2)cc1 ZINC000033879346 553975779 /nfs/dbraw/zinc/97/57/79/553975779.db2.gz FKFKTYHTZUVXCP-UHFFFAOYSA-N 1 2 511.691 6.268 50 0 KKAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000097979024 553975823 /nfs/dbraw/zinc/97/58/23/553975823.db2.gz YVQOYMBTESRJIB-YIVBPTTMSA-N 1 2 538.642 7.480 50 0 KKAALO CC1CCN(c2nc(N3CCC(C)CC3)c3c([nH+]2)CCN(C(=O)c2cccc(C(F)(F)F)c2)C3)CC1 ZINC000034679082 553984266 /nfs/dbraw/zinc/98/42/66/553984266.db2.gz MBONGXJLDFNKNE-UHFFFAOYSA-N 1 2 501.597 5.167 50 0 KKAALO CC1CCN(c2nc(N(C)Cc3ccccc3)[nH+]c3c2CN(C(=O)c2cccc(C(F)(F)F)c2)CC3)CC1 ZINC000034679106 553984317 /nfs/dbraw/zinc/98/43/17/553984317.db2.gz OPVIHAANSAPJHY-UHFFFAOYSA-N 1 2 523.603 5.567 50 0 KKAALO O=C(Nc1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccccc1C(F)(F)F ZINC000034681593 553985165 /nfs/dbraw/zinc/98/51/65/553985165.db2.gz KPLWGBHAALUVRH-UHFFFAOYSA-N 1 2 508.466 5.694 50 0 KKAALO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681471 553985214 /nfs/dbraw/zinc/98/52/14/553985214.db2.gz JQCZGGPYQKOVGC-UHFFFAOYSA-N 1 2 508.466 5.694 50 0 KKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1F ZINC000034755526 553999052 /nfs/dbraw/zinc/99/90/52/553999052.db2.gz MRALILRZAJFXIZ-UHFFFAOYSA-N 1 2 504.503 6.115 50 0 KKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1F ZINC000034755526 553999049 /nfs/dbraw/zinc/99/90/49/553999049.db2.gz MRALILRZAJFXIZ-UHFFFAOYSA-N 1 2 504.503 6.115 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)c4ccc(OC)cc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768906 554003223 /nfs/dbraw/zinc/00/32/23/554003223.db2.gz ACUPCSWCAWQEEF-UHFFFAOYSA-N 1 2 522.649 5.253 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)c4ccc(OC)cc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768906 554003227 /nfs/dbraw/zinc/00/32/27/554003227.db2.gz ACUPCSWCAWQEEF-UHFFFAOYSA-N 1 2 522.649 5.253 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)c4ccccc4F)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768911 554003245 /nfs/dbraw/zinc/00/32/45/554003245.db2.gz LYTFPPUXFOQFEJ-UHFFFAOYSA-N 1 2 510.613 5.383 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)c4ccccc4F)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768911 554003248 /nfs/dbraw/zinc/00/32/48/554003248.db2.gz LYTFPPUXFOQFEJ-UHFFFAOYSA-N 1 2 510.613 5.383 50 0 KKAALO O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1[NH+]1CCN(C(=S)Nc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000097985326 554022830 /nfs/dbraw/zinc/02/28/30/554022830.db2.gz GCRCSGPUZRHKPJ-NSOVKSMOSA-N 1 2 563.148 5.582 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097986523 554025008 /nfs/dbraw/zinc/02/50/08/554025008.db2.gz FIMNEOJYEYNKIG-UHFFFAOYSA-N 1 2 603.766 5.951 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097986523 554025011 /nfs/dbraw/zinc/02/50/11/554025011.db2.gz FIMNEOJYEYNKIG-UHFFFAOYSA-N 1 2 603.766 5.951 50 0 KKAALO COc1ccc([C@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000097987856 554027477 /nfs/dbraw/zinc/02/74/77/554027477.db2.gz MZJNDHPLMQCTFJ-HHHXNRCGSA-N 1 2 541.677 5.010 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000034915564 554029945 /nfs/dbraw/zinc/02/99/45/554029945.db2.gz QIQJSHHZYGLSES-SANMLTNESA-N 1 2 508.018 5.234 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)COc3ccc4ccccc4c3)c2cc1OC ZINC000098006014 554060199 /nfs/dbraw/zinc/06/01/99/554060199.db2.gz YTSPVEMKLUCYAJ-UHFFFAOYSA-N 1 2 538.600 6.031 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc3oc4ccccc4c3c2)c(OC)cc1Cl ZINC000098007336 554063478 /nfs/dbraw/zinc/06/34/78/554063478.db2.gz UBUGPRBVPLQIDZ-SSEXGKCCSA-N 1 2 565.029 7.534 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(S(=O)(=O)c3cccc4ccccc43)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769502 554072539 /nfs/dbraw/zinc/07/25/39/554072539.db2.gz YRCHLXJANVRLRT-UHFFFAOYSA-N 1 2 521.086 5.256 50 0 KKAALO Cc1ccc2c(c1)sc1nc(-c3ccc(F)cc3)c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n21 ZINC000098010737 554074014 /nfs/dbraw/zinc/07/40/14/554074014.db2.gz ADGJMZJEASJYKL-UHFFFAOYSA-N 1 2 552.597 6.640 50 0 KKAALO COc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000098010736 554074067 /nfs/dbraw/zinc/07/40/67/554074067.db2.gz VHNZRMUYLGHAOS-UHFFFAOYSA-N 1 2 564.633 6.510 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000035807782 554076533 /nfs/dbraw/zinc/07/65/33/554076533.db2.gz YBECSAWQRHKASA-UHFFFAOYSA-N 1 2 515.679 6.274 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000035807782 554076536 /nfs/dbraw/zinc/07/65/36/554076536.db2.gz YBECSAWQRHKASA-UHFFFAOYSA-N 1 2 515.679 6.274 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815609 554078408 /nfs/dbraw/zinc/07/84/08/554078408.db2.gz QYTCYTDROLZESK-DEOSSOPVSA-N 1 2 527.734 6.904 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815648 554078420 /nfs/dbraw/zinc/07/84/20/554078420.db2.gz SZBJITRJPBZFIV-UHFFFAOYSA-N 1 2 539.789 7.938 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815609 554078411 /nfs/dbraw/zinc/07/84/11/554078411.db2.gz QYTCYTDROLZESK-DEOSSOPVSA-N 1 2 527.734 6.904 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815648 554078423 /nfs/dbraw/zinc/07/84/23/554078423.db2.gz SZBJITRJPBZFIV-UHFFFAOYSA-N 1 2 539.789 7.938 50 0 KKAALO CCc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c43)CC[N@@H+](CC)C5)CC2)cc1 ZINC000035868034 554085129 /nfs/dbraw/zinc/08/51/29/554085129.db2.gz ZNZBCCDDNCUZEC-UHFFFAOYSA-N 1 2 525.722 5.185 50 0 KKAALO CCc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c43)CC[N@H+](CC)C5)CC2)cc1 ZINC000035868034 554085132 /nfs/dbraw/zinc/08/51/32/554085132.db2.gz ZNZBCCDDNCUZEC-UHFFFAOYSA-N 1 2 525.722 5.185 50 0 KKAALO Cc1nc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035888079 554089122 /nfs/dbraw/zinc/08/91/22/554089122.db2.gz KRWNPDMWLXCYNU-UHFFFAOYSA-N 1 2 511.592 6.181 50 0 KKAALO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3cccc(OC)c3)c[nH]c21 ZINC000035889312 554089716 /nfs/dbraw/zinc/08/97/16/554089716.db2.gz OXUWEIVBGLHXNU-LFNCSFBISA-N 1 2 507.678 6.119 50 0 KKAALO Cc1cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)nc(-c2cccc(C(F)(F)F)c2)[nH+]1 ZINC000035889406 554089725 /nfs/dbraw/zinc/08/97/25/554089725.db2.gz WMPGZZCKKKCLLA-UHFFFAOYSA-N 1 2 505.338 5.196 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)cc2)CC1 ZINC000098015213 554096864 /nfs/dbraw/zinc/09/68/64/554096864.db2.gz OWZYVPZTACZFRK-UHFFFAOYSA-N 1 2 627.733 5.838 50 0 KKAALO CC(C)(C)c1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1 ZINC000098015357 554098599 /nfs/dbraw/zinc/09/85/99/554098599.db2.gz LSKRTCBDNFLZLU-AREMUKBSSA-N 1 2 603.789 5.026 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019585 554113291 /nfs/dbraw/zinc/11/32/91/554113291.db2.gz WSPUNEGLVVRKAJ-LHEWISCISA-N 1 2 697.901 8.698 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019585 554113294 /nfs/dbraw/zinc/11/32/94/554113294.db2.gz WSPUNEGLVVRKAJ-LHEWISCISA-N 1 2 697.901 8.698 50 0 KKAALO O=C(NCc1ccccc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019921 554115295 /nfs/dbraw/zinc/11/52/95/554115295.db2.gz VACKKKWJORWVTQ-UHFFFAOYSA-N 1 2 549.715 7.437 50 0 KKAALO O=C(NCc1ccccc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019921 554115297 /nfs/dbraw/zinc/11/52/97/554115297.db2.gz VACKKKWJORWVTQ-UHFFFAOYSA-N 1 2 549.715 7.437 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000098021414 554118704 /nfs/dbraw/zinc/11/87/04/554118704.db2.gz SDAPDBHFEWKTPY-UHFFFAOYSA-N 1 2 533.392 5.428 50 0 KKAALO COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000098021469 554119016 /nfs/dbraw/zinc/11/90/16/554119016.db2.gz XXTLCXUFEDPDNA-UHFFFAOYSA-N 1 2 534.604 5.114 50 0 KKAALO CCOc1ccc(-c2cc(C(=O)NCC[NH+]3CCN(C(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc54)CC3)c3ccccc3n2)cc1 ZINC000035999813 554127221 /nfs/dbraw/zinc/12/72/21/554127221.db2.gz POKWAZYMDPFHBK-UHFFFAOYSA-N 1 2 679.821 7.102 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N(C)Cc4ccccc4)c(C)c(C)[nH+]3)c2)C1 ZINC000036029243 554141744 /nfs/dbraw/zinc/14/17/44/554141744.db2.gz GKQQZHRSZQZUJY-AREMUKBSSA-N 1 2 532.710 5.437 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)NC3CC3)c2)[nH+]1 ZINC000036053874 554158690 /nfs/dbraw/zinc/15/86/90/554158690.db2.gz OUDOGFZQKYDURK-UHFFFAOYSA-N 1 2 527.616 5.315 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC(C)C)cc2)[nH+]1 ZINC000036053840 554158801 /nfs/dbraw/zinc/15/88/01/554158801.db2.gz VIDBGXUXUKWXTR-UHFFFAOYSA-N 1 2 529.632 5.561 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC(C)C)o2)[nH+]1 ZINC000036053876 554159096 /nfs/dbraw/zinc/15/90/96/554159096.db2.gz SRZVVIWREOBOMN-UHFFFAOYSA-N 1 2 519.593 5.154 50 0 KKAALO O=C(c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)n1)N1CCOCC1 ZINC000036064069 554162818 /nfs/dbraw/zinc/16/28/18/554162818.db2.gz KLXBJOHQRUBJTF-UHFFFAOYSA-N 1 2 513.425 5.180 50 0 KKAALO O=C(c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)n1)N1CCOCC1 ZINC000036064069 554162821 /nfs/dbraw/zinc/16/28/21/554162821.db2.gz KLXBJOHQRUBJTF-UHFFFAOYSA-N 1 2 513.425 5.180 50 0 KKAALO O=C(NCCc1ccccn1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064055 554162957 /nfs/dbraw/zinc/16/29/57/554162957.db2.gz PWGQLFKLHJAMRR-UHFFFAOYSA-N 1 2 514.029 5.422 50 0 KKAALO O=C(NCCc1ccccn1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064055 554162961 /nfs/dbraw/zinc/16/29/61/554162961.db2.gz PWGQLFKLHJAMRR-UHFFFAOYSA-N 1 2 514.029 5.422 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCC(C)C)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000036070865 554167520 /nfs/dbraw/zinc/16/75/20/554167520.db2.gz KJYDQHDYSGXCRW-UHFFFAOYSA-N 1 2 524.134 5.752 50 0 KKAALO CC(C)(C)OC(=O)N1CC[NH+](Cc2csc3nc(-c4ccccc4NC(=O)c4cnc5ccccc5n4)cn23)CC1 ZINC000100068146 554200400 /nfs/dbraw/zinc/20/04/00/554200400.db2.gz PKHXNWXUUGMQKF-UHFFFAOYSA-N 1 2 569.691 5.311 50 0 KKAALO COc1ccc(Oc2c(C[N@H+](Cc3ccco3)C[C@H](O)COCC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302496 554212267 /nfs/dbraw/zinc/21/22/67/554212267.db2.gz GOBJVNAOZNIKSJ-VWLOTQADSA-N 1 2 519.642 5.610 50 0 KKAALO COc1ccc(Oc2c(C[N@@H+](Cc3ccco3)C[C@H](O)COCC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302496 554212263 /nfs/dbraw/zinc/21/22/63/554212263.db2.gz GOBJVNAOZNIKSJ-VWLOTQADSA-N 1 2 519.642 5.610 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036303673 554213776 /nfs/dbraw/zinc/21/37/76/554213776.db2.gz YDTOIKGLRCVSGH-XMMPIXPASA-N 1 2 510.034 6.008 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036303673 554213772 /nfs/dbraw/zinc/21/37/72/554213772.db2.gz YDTOIKGLRCVSGH-XMMPIXPASA-N 1 2 510.034 6.008 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@H+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1cccc(F)c1 ZINC000036306973 554215890 /nfs/dbraw/zinc/21/58/90/554215890.db2.gz XOTXLTHIHCQPNZ-RUZDIDTESA-N 1 2 527.596 6.054 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@@H+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1cccc(F)c1 ZINC000036306973 554215888 /nfs/dbraw/zinc/21/58/88/554215888.db2.gz XOTXLTHIHCQPNZ-RUZDIDTESA-N 1 2 527.596 6.054 50 0 KKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000036311772 554218123 /nfs/dbraw/zinc/21/81/23/554218123.db2.gz XKALEAYZKPIPII-RUZDIDTESA-N 1 2 512.492 5.528 50 0 KKAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036311605 554218164 /nfs/dbraw/zinc/21/81/64/554218164.db2.gz YNSQCEQQUOEPLK-QFIPXVFZSA-N 1 2 504.856 5.058 50 0 KKAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC[C@@H]2C)cc1 ZINC000036312732 554218433 /nfs/dbraw/zinc/21/84/33/554218433.db2.gz PAQACDYAFRNQPZ-DEOSSOPVSA-N 1 2 502.659 5.003 50 0 KKAALO Cc1cccc(C(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC[C@@H]2C)c1 ZINC000036312756 554219016 /nfs/dbraw/zinc/21/90/16/554219016.db2.gz TVJRHYWXEZOTEE-DEOSSOPVSA-N 1 2 502.659 5.003 50 0 KKAALO CCC[N@@H+]1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)c2-c2nc3ccccc3s2)C1 ZINC000036685661 554230351 /nfs/dbraw/zinc/23/03/51/554230351.db2.gz IQFUXQNEPUAZPR-UHFFFAOYSA-N 1 2 525.721 5.514 50 0 KKAALO CCC[N@H+]1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)c2-c2nc3ccccc3s2)C1 ZINC000036685661 554230355 /nfs/dbraw/zinc/23/03/55/554230355.db2.gz IQFUXQNEPUAZPR-UHFFFAOYSA-N 1 2 525.721 5.514 50 0 KKAALO CC(C)(C)NC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384751 554238782 /nfs/dbraw/zinc/23/87/82/554238782.db2.gz UUHQCYXCGAOMOO-UHFFFAOYSA-N 1 2 502.062 5.947 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1 ZINC000037384744 554238791 /nfs/dbraw/zinc/23/87/91/554238791.db2.gz LCJLXYOXLDTRNE-UHFFFAOYSA-N 1 2 520.608 5.774 50 0 KKAALO COc1ccc(CCNC(=O)CCn2c(Cc3ccccc3Cl)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037397606 554239998 /nfs/dbraw/zinc/23/99/98/554239998.db2.gz ARQUYLWLSSIOKD-UHFFFAOYSA-N 1 2 506.046 5.664 50 0 KKAALO Cc1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000038140503 554263903 /nfs/dbraw/zinc/26/39/03/554263903.db2.gz PBKNGGBYJWZYJD-UHFFFAOYSA-N 1 2 552.498 5.047 50 0 KKAALO CCCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C(C)(C)[C@@H]2c2ccccc2)cc1 ZINC000039327453 554278988 /nfs/dbraw/zinc/27/89/88/554278988.db2.gz PTDUYGFCAUAXBL-YTTGMZPUSA-N 1 2 513.689 8.050 50 0 KKAALO Clc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000041098010 554294824 /nfs/dbraw/zinc/29/48/24/554294824.db2.gz YGUYBMABJTZRCT-XMMPIXPASA-N 1 2 516.070 6.288 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(Cl)cc3F)n2n1 ZINC000050861791 554328081 /nfs/dbraw/zinc/32/80/81/554328081.db2.gz FSROPWIEYJORKJ-UHFFFAOYSA-N 1 2 546.031 5.702 50 0 KKAALO COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@H](C)C4)cc(C)c3c2)CC1 ZINC000059514812 554401750 /nfs/dbraw/zinc/40/17/50/554401750.db2.gz OOLNAOOQZZCCIW-ZRZAMGCNSA-N 1 2 543.712 5.102 50 0 KKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(OCc2ccccc2)c1)N(CCC[NH+]1CCOCC1)C3=O ZINC000059603069 554409285 /nfs/dbraw/zinc/40/92/85/554409285.db2.gz KOHMFACLIKKQIE-SSEXGKCCSA-N 1 2 538.644 5.256 50 0 KKAALO COc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000100819099 554479022 /nfs/dbraw/zinc/47/90/22/554479022.db2.gz CNXLWFZKEWVMSO-JLPGSUDCSA-N 1 2 539.419 5.436 50 0 KKAALO O=C(CSc1c2cc(Cl)ccc2nc2c1CCCC2)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000063480825 554509304 /nfs/dbraw/zinc/50/93/04/554509304.db2.gz QTHIATXSPHRIPB-UHFFFAOYSA-N 1 2 529.537 5.451 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000100887685 554509365 /nfs/dbraw/zinc/50/93/65/554509365.db2.gz HWLZFNGKLIGLMZ-KJHMZRPRSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000100887685 554509370 /nfs/dbraw/zinc/50/93/70/554509370.db2.gz HWLZFNGKLIGLMZ-KJHMZRPRSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000100888938 554510119 /nfs/dbraw/zinc/51/01/19/554510119.db2.gz DBGFPWSGPJYXMA-KEZOAJOQSA-N 1 2 538.818 5.801 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000100888938 554510125 /nfs/dbraw/zinc/51/01/25/554510125.db2.gz DBGFPWSGPJYXMA-KEZOAJOQSA-N 1 2 538.818 5.801 50 0 KKAALO O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101089470 554581485 /nfs/dbraw/zinc/58/14/85/554581485.db2.gz RKZMISDPZMQPAD-TVNXZVQQSA-N 1 2 531.011 6.322 50 0 KKAALO O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101089470 554581489 /nfs/dbraw/zinc/58/14/89/554581489.db2.gz RKZMISDPZMQPAD-TVNXZVQQSA-N 1 2 531.011 6.322 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101110269 554641385 /nfs/dbraw/zinc/64/13/85/554641385.db2.gz QPIBBDVPANURMU-NDBXHCKUSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101110269 554641387 /nfs/dbraw/zinc/64/13/87/554641387.db2.gz QPIBBDVPANURMU-NDBXHCKUSA-N 1 2 534.399 5.156 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000101154715 554658663 /nfs/dbraw/zinc/65/86/63/554658663.db2.gz JHUBTVHPSKBNPP-QYOOZWMWSA-N 1 2 545.517 5.062 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000101154715 554658664 /nfs/dbraw/zinc/65/86/64/554658664.db2.gz JHUBTVHPSKBNPP-QYOOZWMWSA-N 1 2 545.517 5.062 50 0 KKAALO CCOc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(F)cc3Cl)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224410 554688399 /nfs/dbraw/zinc/68/83/99/554688399.db2.gz PSLCEJJZTNRBBC-NSOVKSMOSA-N 1 2 552.046 5.129 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101278067 554704463 /nfs/dbraw/zinc/70/44/63/554704463.db2.gz ZQTLDHOPIXQIMX-DJLQPTFLSA-N 1 2 532.621 5.738 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101278067 554704464 /nfs/dbraw/zinc/70/44/64/554704464.db2.gz ZQTLDHOPIXQIMX-DJLQPTFLSA-N 1 2 532.621 5.738 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3ccc(C)cc3C)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308319 554716357 /nfs/dbraw/zinc/71/63/57/554716357.db2.gz IIXUMHATEPMQJW-UHFFFAOYSA-N 1 2 581.702 5.543 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101312369 554720654 /nfs/dbraw/zinc/72/06/54/554720654.db2.gz HTWRCDFFXAPBBT-TVNXZVQQSA-N 1 2 549.001 6.461 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101312369 554720657 /nfs/dbraw/zinc/72/06/57/554720657.db2.gz HTWRCDFFXAPBBT-TVNXZVQQSA-N 1 2 549.001 6.461 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000101316296 554723682 /nfs/dbraw/zinc/72/36/82/554723682.db2.gz PGVXBIZPGDRBKC-FGZHOGPDSA-N 1 2 548.131 5.746 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000101341177 554735542 /nfs/dbraw/zinc/73/55/42/554735542.db2.gz UBTAEWPQWALLPC-QUGAMOGWSA-N 1 2 582.550 5.063 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000101341177 554735545 /nfs/dbraw/zinc/73/55/45/554735545.db2.gz UBTAEWPQWALLPC-QUGAMOGWSA-N 1 2 582.550 5.063 50 0 KKAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCN(c5ccccc5Cl)CC4)ccc3c2=O)c1 ZINC000101346906 554737525 /nfs/dbraw/zinc/73/75/25/554737525.db2.gz ZBNIUZKUELTLCF-QFIPXVFZSA-N 1 2 535.040 5.417 50 0 KKAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCN(c5cccc(Cl)c5C)CC4)ccc3c2=O)c1 ZINC000101346911 554737685 /nfs/dbraw/zinc/73/76/85/554737685.db2.gz VEYVPQDQHLEPCR-HSZRJFAPSA-N 1 2 549.067 5.726 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1)c1cccc(C)c1 ZINC000101372235 554744709 /nfs/dbraw/zinc/74/47/09/554744709.db2.gz RKEUZBYMHJXIJM-SNCSUOKWSA-N 1 2 563.673 6.747 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1)c1cccc(C)c1 ZINC000101372235 554744710 /nfs/dbraw/zinc/74/47/10/554744710.db2.gz RKEUZBYMHJXIJM-SNCSUOKWSA-N 1 2 563.673 6.747 50 0 KKAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@]2=O ZINC000101416606 554765499 /nfs/dbraw/zinc/76/54/99/554765499.db2.gz PBYVQTVWEUTHMS-QLKFWGTOSA-N 1 2 617.146 5.358 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101416930 554765962 /nfs/dbraw/zinc/76/59/62/554765962.db2.gz YMMMPBODSTVRHT-FAIXQHPJSA-N 1 2 553.659 5.111 50 0 KKAALO Cc1ccc(C)c(CN2c3cc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)ccc3[S@](=O)c3ccccc3C2=O)c1 ZINC000101454902 554776936 /nfs/dbraw/zinc/77/69/36/554776936.db2.gz SEHWOTYKMINDDV-RWYGWLOXSA-N 1 2 563.723 5.589 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000101477341 554782617 /nfs/dbraw/zinc/78/26/17/554782617.db2.gz SMOXWLNPSXLRJT-HHHXNRCGSA-N 1 2 558.025 5.903 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000101477531 554782851 /nfs/dbraw/zinc/78/28/51/554782851.db2.gz KUOMEWDFHSOFOZ-NDEPHWFRSA-N 1 2 536.072 5.933 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101477674 554782906 /nfs/dbraw/zinc/78/29/06/554782906.db2.gz AMBAHUPKJLYGMU-HHHXNRCGSA-N 1 2 556.490 5.565 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000101480601 554783324 /nfs/dbraw/zinc/78/33/24/554783324.db2.gz ZSDUIHBWFIHDJG-SANMLTNESA-N 1 2 541.570 5.448 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@H+](C)Cc4ccccc4)CC3)nc2cc1Br ZINC000101582891 554800830 /nfs/dbraw/zinc/80/08/30/554800830.db2.gz NAPLAQASZMIXDP-UHFFFAOYSA-N 1 2 545.547 5.312 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@@H+](C)Cc4ccccc4)CC3)nc2cc1Br ZINC000101582891 554800833 /nfs/dbraw/zinc/80/08/33/554800833.db2.gz NAPLAQASZMIXDP-UHFFFAOYSA-N 1 2 545.547 5.312 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)cc1 ZINC000101619821 554807937 /nfs/dbraw/zinc/80/79/37/554807937.db2.gz BKPBZSZNOHJEMX-UHFFFAOYSA-N 1 2 534.685 6.199 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)cc1 ZINC000101620034 554808398 /nfs/dbraw/zinc/80/83/98/554808398.db2.gz GCRWPTCUYABWIR-UHFFFAOYSA-N 1 2 579.100 6.248 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)n3c2)cc1 ZINC000101620099 554808579 /nfs/dbraw/zinc/80/85/79/554808579.db2.gz YHQXIYKYUONQTK-UHFFFAOYSA-N 1 2 570.737 7.126 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)cc1 ZINC000101620142 554808652 /nfs/dbraw/zinc/80/86/52/554808652.db2.gz ZSKIBGDNEKKWMN-UHFFFAOYSA-N 1 2 568.674 5.517 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101636861 554813193 /nfs/dbraw/zinc/81/31/93/554813193.db2.gz TYLCKYJSBWYKHA-FAIXQHPJSA-N 1 2 570.114 5.625 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671627 554825102 /nfs/dbraw/zinc/82/51/02/554825102.db2.gz QHQGFFQVGDYKFW-UMKORLBGSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671627 554825103 /nfs/dbraw/zinc/82/51/03/554825103.db2.gz QHQGFFQVGDYKFW-UMKORLBGSA-N 1 2 614.654 5.611 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101671861 554825445 /nfs/dbraw/zinc/82/54/45/554825445.db2.gz TXVNHDUTJPUEOX-GGKJBDKJSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101671861 554825448 /nfs/dbraw/zinc/82/54/48/554825448.db2.gz TXVNHDUTJPUEOX-GGKJBDKJSA-N 1 2 595.482 6.984 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101674000 554827518 /nfs/dbraw/zinc/82/75/18/554827518.db2.gz OJMYCQKZQFOINS-CXNUKBDRSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101674000 554827520 /nfs/dbraw/zinc/82/75/20/554827520.db2.gz OJMYCQKZQFOINS-CXNUKBDRSA-N 1 2 575.064 6.720 50 0 KKAALO COc1ccccc1-c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c(-c3ccccc3)c(C)nn21 ZINC000101688257 554829969 /nfs/dbraw/zinc/82/99/69/554829969.db2.gz YANDKYQRPYBMPH-UHFFFAOYSA-N 1 2 561.642 5.067 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1)c1cccc(C)c1 ZINC000101689288 554830477 /nfs/dbraw/zinc/83/04/77/554830477.db2.gz HVHNYKROLVSHOK-UHFFFAOYSA-N 1 2 548.753 5.741 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1)c1cccc(C)c1 ZINC000101689288 554830479 /nfs/dbraw/zinc/83/04/79/554830479.db2.gz HVHNYKROLVSHOK-UHFFFAOYSA-N 1 2 548.753 5.741 50 0 KKAALO CC(C)(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000101729229 554833181 /nfs/dbraw/zinc/83/31/81/554833181.db2.gz KHESANIJXMUKGF-UHFFFAOYSA-N 1 2 557.163 7.617 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccccc3Cl)n2)C1 ZINC000101857873 554843724 /nfs/dbraw/zinc/84/37/24/554843724.db2.gz BCJFSFNQSODCMZ-HSZRJFAPSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccccc3Cl)n2)C1 ZINC000101857873 554843728 /nfs/dbraw/zinc/84/37/28/554843728.db2.gz BCJFSFNQSODCMZ-HSZRJFAPSA-N 1 2 549.071 5.470 50 0 KKAALO O=C1c2cccc(N3CC[NH+](Cc4cccn4-c4nccs4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000101866439 554845092 /nfs/dbraw/zinc/84/50/92/554845092.db2.gz JCSLEQLTVGCRTM-UHFFFAOYSA-N 1 2 551.594 5.071 50 0 KKAALO O=C(c1cccc(OC(F)F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000101875862 554845746 /nfs/dbraw/zinc/84/57/46/554845746.db2.gz YGVUDSQLPLNGBC-UHFFFAOYSA-N 1 2 524.955 5.616 50 0 KKAALO CC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000101997679 554865553 /nfs/dbraw/zinc/86/55/53/554865553.db2.gz OJDZJZZAKLPEFX-MHZLTWQESA-N 1 2 560.016 6.669 50 0 KKAALO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102038970 554869305 /nfs/dbraw/zinc/86/93/05/554869305.db2.gz LPXCBMDIKDVHPB-JOCHJYFZSA-N 1 2 578.484 5.540 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102143097 554888911 /nfs/dbraw/zinc/88/89/11/554888911.db2.gz HATOPJCCWYANKY-SANMLTNESA-N 1 2 535.418 5.753 50 0 KKAALO C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4C[NH+](CCF)C4)cc3OC)ncc2C(F)(F)F)c1 ZINC000102241092 554902835 /nfs/dbraw/zinc/90/28/35/554902835.db2.gz BFSRTTWIPACGMI-UHFFFAOYSA-N 1 2 545.541 5.181 50 0 KKAALO CCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000102336973 554912824 /nfs/dbraw/zinc/91/28/24/554912824.db2.gz VOLSKZJJHYJCHU-XIFFEERXSA-N 1 2 591.818 5.323 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000102370308 554916227 /nfs/dbraw/zinc/91/62/27/554916227.db2.gz SSAXPXLTMOAPIU-XWSGIVAFSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000102370308 554916229 /nfs/dbraw/zinc/91/62/29/554916229.db2.gz SSAXPXLTMOAPIU-XWSGIVAFSA-N 1 2 572.636 6.595 50 0 KKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000102401123 554919694 /nfs/dbraw/zinc/91/96/94/554919694.db2.gz DZXSRJROYLDVJS-UHFFFAOYSA-N 1 2 528.481 5.659 50 0 KKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000102401187 554919788 /nfs/dbraw/zinc/91/97/88/554919788.db2.gz HZHQEPNUNAASNY-UHFFFAOYSA-N 1 2 528.481 5.659 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000102408728 554923033 /nfs/dbraw/zinc/92/30/33/554923033.db2.gz AQEBYDBLBZVKFD-HHHXNRCGSA-N 1 2 608.057 6.492 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1 ZINC000102418988 554925129 /nfs/dbraw/zinc/92/51/29/554925129.db2.gz QMDLAOJTDPYMTO-SANMLTNESA-N 1 2 570.693 7.684 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1 ZINC000102418988 554925133 /nfs/dbraw/zinc/92/51/33/554925133.db2.gz QMDLAOJTDPYMTO-SANMLTNESA-N 1 2 570.693 7.684 50 0 KKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593572 554974965 /nfs/dbraw/zinc/97/49/65/554974965.db2.gz NPABJLMXAIQACT-RUZDIDTESA-N 1 2 539.837 6.641 50 0 KKAALO O=C(COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000102608967 554980812 /nfs/dbraw/zinc/98/08/12/554980812.db2.gz FGDZZQZLWACWCF-UHFFFAOYSA-N 1 2 545.680 5.267 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000102620752 554986884 /nfs/dbraw/zinc/98/68/84/554986884.db2.gz BFVZSKPGJVXWNB-SANMLTNESA-N 1 2 541.623 6.362 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000102620752 554986885 /nfs/dbraw/zinc/98/68/85/554986885.db2.gz BFVZSKPGJVXWNB-SANMLTNESA-N 1 2 541.623 6.362 50 0 KKAALO COc1ccc(OC)c(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102722401 555020427 /nfs/dbraw/zinc/02/04/27/555020427.db2.gz MRIBEECUZHKEBD-HHHXNRCGSA-N 1 2 578.031 6.484 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 ZINC000102722694 555020725 /nfs/dbraw/zinc/02/07/25/555020725.db2.gz FZCVRAIYPPEDOD-MHZLTWQESA-N 1 2 543.586 5.678 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000102765324 555054600 /nfs/dbraw/zinc/05/46/00/555054600.db2.gz JRJCDJXJYQTVKJ-WYDAKKJLSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000102765324 555054604 /nfs/dbraw/zinc/05/46/04/555054604.db2.gz JRJCDJXJYQTVKJ-WYDAKKJLSA-N 1 2 532.427 5.316 50 0 KKAALO C[NH+](C)[C@H](CN(C[C@H](O)CO[C@@H]1CCCc2ccccc21)C[C@H](O)CO[C@@H]1CCCc2ccccc21)c1ccco1 ZINC000102773703 555062136 /nfs/dbraw/zinc/06/21/36/555062136.db2.gz SPNBKVUSSNSXEI-NCHCQHTJSA-N 1 2 562.751 5.095 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000102839172 555080646 /nfs/dbraw/zinc/08/06/46/555080646.db2.gz CZAFBVXKXFTONJ-QUGAMOGWSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000102839172 555080648 /nfs/dbraw/zinc/08/06/48/555080648.db2.gz CZAFBVXKXFTONJ-QUGAMOGWSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000102839191 555080676 /nfs/dbraw/zinc/08/06/76/555080676.db2.gz YICKRKLSKURNSU-QLXKLKPCSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000102839191 555080677 /nfs/dbraw/zinc/08/06/77/555080677.db2.gz YICKRKLSKURNSU-QLXKLKPCSA-N 1 2 546.495 5.515 50 0 KKAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839678 555080706 /nfs/dbraw/zinc/08/07/06/555080706.db2.gz NLYLPSKXNSLHFX-WZONZLPQSA-N 1 2 534.648 5.250 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2Cl)CC1 ZINC000102840941 555081798 /nfs/dbraw/zinc/08/17/98/555081798.db2.gz ZYYBXCMWOGTWCN-SANMLTNESA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2Cl)CC1 ZINC000102840941 555081800 /nfs/dbraw/zinc/08/18/00/555081800.db2.gz ZYYBXCMWOGTWCN-SANMLTNESA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102840866 555081830 /nfs/dbraw/zinc/08/18/30/555081830.db2.gz AVGUGZXVKKNIOE-AREMUKBSSA-N 1 2 546.495 5.516 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102840866 555081832 /nfs/dbraw/zinc/08/18/32/555081832.db2.gz AVGUGZXVKKNIOE-AREMUKBSSA-N 1 2 546.495 5.516 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102896489 555136522 /nfs/dbraw/zinc/13/65/22/555136522.db2.gz FMKKTXZITMUIJJ-LIONHTAISA-N 1 2 551.952 5.821 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102896489 555136524 /nfs/dbraw/zinc/13/65/24/555136524.db2.gz FMKKTXZITMUIJJ-LIONHTAISA-N 1 2 551.952 5.821 50 0 KKAALO O=C(Nc1ccc(OC(F)F)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102903157 555140801 /nfs/dbraw/zinc/14/08/01/555140801.db2.gz MWAFWDRJTZJEIH-RUZDIDTESA-N 1 2 583.985 7.068 50 0 KKAALO CC(C)(C)c1ccc(OCc2nn3c(C(=S)NCC[NH+]4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 ZINC000102937079 555165121 /nfs/dbraw/zinc/16/51/21/555165121.db2.gz HFWDGBWIKRMNQN-UHFFFAOYSA-N 1 2 606.236 6.266 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3cccnc3)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000102943282 555170818 /nfs/dbraw/zinc/17/08/18/555170818.db2.gz PHUKWQHVFFDEJQ-UHFFFAOYSA-N 1 2 542.684 5.176 50 0 KKAALO Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2)cc1C ZINC000102955595 555173636 /nfs/dbraw/zinc/17/36/36/555173636.db2.gz CYCKGJIPZSSNGE-UHFFFAOYSA-N 1 2 574.146 6.305 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000102959298 555174689 /nfs/dbraw/zinc/17/46/89/555174689.db2.gz WGSWJBXPKXOLKP-GDLZYMKVSA-N 1 2 604.103 5.815 50 0 KKAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103024867 555215118 /nfs/dbraw/zinc/21/51/18/555215118.db2.gz WYORJDCNUSGBLP-UHFFFAOYSA-N 1 2 587.491 6.515 50 0 KKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026635 555216497 /nfs/dbraw/zinc/21/64/97/555216497.db2.gz RIXWHJIUQGVYQZ-HHHXNRCGSA-N 1 2 618.483 7.692 50 0 KKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026633 555216547 /nfs/dbraw/zinc/21/65/47/555216547.db2.gz RIXWHJIUQGVYQZ-MHZLTWQESA-N 1 2 618.483 7.692 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3F)CC2)OCc2ccc(C)cc2)c1 ZINC000103031550 555219414 /nfs/dbraw/zinc/21/94/14/555219414.db2.gz UNDPSPNBCWVELM-RUZDIDTESA-N 1 2 533.065 5.061 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc(Cl)n1 ZINC000103032815 555220417 /nfs/dbraw/zinc/22/04/17/555220417.db2.gz WTNPIEOJJASELZ-DEOSSOPVSA-N 1 2 552.424 6.432 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033084 555220749 /nfs/dbraw/zinc/22/07/49/555220749.db2.gz IHULKDQFSDPULY-AREMUKBSSA-N 1 2 569.045 5.632 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000103033209 555220881 /nfs/dbraw/zinc/22/08/81/555220881.db2.gz YQEARGZCCAGPSO-VWLOTQADSA-N 1 2 535.493 5.266 50 0 KKAALO CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000103038178 555223698 /nfs/dbraw/zinc/22/36/98/555223698.db2.gz CJFMLUKGWPGPBW-UHFFFAOYSA-N 1 2 568.743 5.999 50 0 KKAALO CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000103038178 555223700 /nfs/dbraw/zinc/22/37/00/555223700.db2.gz CJFMLUKGWPGPBW-UHFFFAOYSA-N 1 2 568.743 5.999 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000103039992 555224600 /nfs/dbraw/zinc/22/46/00/555224600.db2.gz VRCFCHWKGKXOEO-VWLOTQADSA-N 1 2 547.483 5.518 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000103039992 555224601 /nfs/dbraw/zinc/22/46/01/555224601.db2.gz VRCFCHWKGKXOEO-VWLOTQADSA-N 1 2 547.483 5.518 50 0 KKAALO CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000103041147 555225242 /nfs/dbraw/zinc/22/52/42/555225242.db2.gz QVVJPPPISVYZQB-UHFFFAOYSA-N 1 2 576.722 5.866 50 0 KKAALO CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000103041147 555225244 /nfs/dbraw/zinc/22/52/44/555225244.db2.gz QVVJPPPISVYZQB-UHFFFAOYSA-N 1 2 576.722 5.866 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000103041339 555225299 /nfs/dbraw/zinc/22/52/99/555225299.db2.gz GYEGSRNZEWCNHX-CHJDUVSTSA-N 1 2 549.712 5.387 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000103041339 555225302 /nfs/dbraw/zinc/22/53/02/555225302.db2.gz GYEGSRNZEWCNHX-CHJDUVSTSA-N 1 2 549.712 5.387 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2OC)n1 ZINC000103041493 555225564 /nfs/dbraw/zinc/22/55/64/555225564.db2.gz WIBARSCRYYLNPN-UHFFFAOYSA-N 1 2 571.787 7.305 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2OC)n1 ZINC000103041493 555225567 /nfs/dbraw/zinc/22/55/67/555225567.db2.gz WIBARSCRYYLNPN-UHFFFAOYSA-N 1 2 571.787 7.305 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045753 555227879 /nfs/dbraw/zinc/22/78/79/555227879.db2.gz XOTNKIXBWJJLCV-MUUNZHRXSA-N 1 2 568.070 5.251 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2cccc(OC)c2)cc1 ZINC000103045720 555227941 /nfs/dbraw/zinc/22/79/41/555227941.db2.gz OJQJCLJAWYQEOF-MHZLTWQESA-N 1 2 544.673 5.412 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103075083 555254703 /nfs/dbraw/zinc/25/47/03/555254703.db2.gz QGMWSZYBEJCUMG-SSEXGKCCSA-N 1 2 551.108 5.766 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103078291 555257034 /nfs/dbraw/zinc/25/70/34/555257034.db2.gz UIQZGDCFEIXVMZ-UHFFFAOYSA-N 1 2 603.832 8.476 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103078291 555257037 /nfs/dbraw/zinc/25/70/37/555257037.db2.gz UIQZGDCFEIXVMZ-UHFFFAOYSA-N 1 2 603.832 8.476 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(=O)OC)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103078777 555257444 /nfs/dbraw/zinc/25/74/44/555257444.db2.gz RFNGDLKLIUEDIG-NDEPHWFRSA-N 1 2 580.081 5.411 50 0 KKAALO O=S(=O)(c1cc(F)ccc1F)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103080051 555258597 /nfs/dbraw/zinc/25/85/97/555258597.db2.gz WUXLEXFWUCEZKI-RUZDIDTESA-N 1 2 540.554 5.096 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103080507 555259287 /nfs/dbraw/zinc/25/92/87/555259287.db2.gz KFWCPPMWOVCWPH-UHFFFAOYSA-N 1 2 580.197 7.993 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103080507 555259288 /nfs/dbraw/zinc/25/92/88/555259288.db2.gz KFWCPPMWOVCWPH-UHFFFAOYSA-N 1 2 580.197 7.993 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccn3)cs2)cc1 ZINC000103080593 555259401 /nfs/dbraw/zinc/25/94/01/555259401.db2.gz TXJQJCWPKNPAPT-UHFFFAOYSA-N 1 2 602.848 8.033 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccn3)cs2)cc1 ZINC000103080593 555259405 /nfs/dbraw/zinc/25/94/05/555259405.db2.gz TXJQJCWPKNPAPT-UHFFFAOYSA-N 1 2 602.848 8.033 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000103097620 555274867 /nfs/dbraw/zinc/27/48/67/555274867.db2.gz JZVYMNJOMYSCTQ-VWLOTQADSA-N 1 2 547.483 5.518 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000103097620 555274870 /nfs/dbraw/zinc/27/48/70/555274870.db2.gz JZVYMNJOMYSCTQ-VWLOTQADSA-N 1 2 547.483 5.518 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)c23)C1 ZINC000103106742 555283188 /nfs/dbraw/zinc/28/31/88/555283188.db2.gz VXRHKTSRQXSCFJ-UHFFFAOYSA-N 1 2 601.720 5.190 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)c23)C1 ZINC000103106742 555283191 /nfs/dbraw/zinc/28/31/91/555283191.db2.gz VXRHKTSRQXSCFJ-UHFFFAOYSA-N 1 2 601.720 5.190 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)cc1 ZINC000103121438 555290459 /nfs/dbraw/zinc/29/04/59/555290459.db2.gz WZAOPFUYHAIDSD-UHFFFAOYSA-N 1 2 601.860 8.638 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)cc1 ZINC000103121438 555290463 /nfs/dbraw/zinc/29/04/63/555290463.db2.gz WZAOPFUYHAIDSD-UHFFFAOYSA-N 1 2 601.860 8.638 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103128185 555296248 /nfs/dbraw/zinc/29/62/48/555296248.db2.gz ZXALLQLBYCDVNX-AREMUKBSSA-N 1 2 528.983 5.121 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccc(OC)cc3)C[C@@H]2C)cc1 ZINC000103133918 555303516 /nfs/dbraw/zinc/30/35/16/555303516.db2.gz JQAQQQZHJDOKBZ-FWUCURJTSA-N 1 2 561.748 5.256 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccc(OC)cc3)C[C@@H]2C)cc1 ZINC000103133918 555303518 /nfs/dbraw/zinc/30/35/18/555303518.db2.gz JQAQQQZHJDOKBZ-FWUCURJTSA-N 1 2 561.748 5.256 50 0 KKAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103137526 555307625 /nfs/dbraw/zinc/30/76/25/555307625.db2.gz ANYIXYYMIBEZIC-XMMPIXPASA-N 1 2 607.016 6.642 50 0 KKAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103146476 555313831 /nfs/dbraw/zinc/31/38/31/555313831.db2.gz LLXIUAOFZMRNHZ-UHFFFAOYSA-N 1 2 598.390 6.259 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2cccc(OC)c2)cc1 ZINC000103171203 555325316 /nfs/dbraw/zinc/32/53/16/555325316.db2.gz QPJRNIYSIRNPCW-WJOKGBTCSA-N 1 2 538.644 5.351 50 0 KKAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c(Cl)cc1Cl ZINC000103243079 555343168 /nfs/dbraw/zinc/34/31/68/555343168.db2.gz IDPCDRQNXMISMI-AREMUKBSSA-N 1 2 555.474 5.693 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103265763 555347283 /nfs/dbraw/zinc/34/72/83/555347283.db2.gz FSENTXAMENJYLN-UHFFFAOYSA-N 1 2 576.697 6.989 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000103296956 555354773 /nfs/dbraw/zinc/35/47/73/555354773.db2.gz NLGUTAPTEIXTJA-UHFFFAOYSA-N 1 2 601.769 6.361 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000103296956 555354778 /nfs/dbraw/zinc/35/47/78/555354778.db2.gz NLGUTAPTEIXTJA-UHFFFAOYSA-N 1 2 601.769 6.361 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3cccc(C)c3)N(C(=O)C3CCCC3)CC4)o2)CC1 ZINC000103298349 555355189 /nfs/dbraw/zinc/35/51/89/555355189.db2.gz PLLYJDQKPPDLFP-XIFFEERXSA-N 1 2 585.745 5.236 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308887 555357297 /nfs/dbraw/zinc/35/72/97/555357297.db2.gz AFZHKYXVJZOBBU-HATVSKDLSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308887 555357299 /nfs/dbraw/zinc/35/72/99/555357299.db2.gz AFZHKYXVJZOBBU-HATVSKDLSA-N 1 2 589.091 7.111 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@@H](OC)C3)CC2)c1 ZINC000103371939 555367445 /nfs/dbraw/zinc/36/74/45/555367445.db2.gz GCGIGPZIBUTBBY-BHBYDHKZSA-N 1 2 552.719 5.835 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000103372996 555368023 /nfs/dbraw/zinc/36/80/23/555368023.db2.gz DFQOMJFUJFGYGF-UHFFFAOYSA-N 1 2 555.509 7.242 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2c1 ZINC000103387306 555374246 /nfs/dbraw/zinc/37/42/46/555374246.db2.gz NNZRILJGHHKEPG-UHFFFAOYSA-N 1 2 609.554 6.929 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103391817 555376262 /nfs/dbraw/zinc/37/62/62/555376262.db2.gz UIGJGHOVMLSFGS-UHFFFAOYSA-N 1 2 572.606 7.093 50 0 KKAALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398260 555384586 /nfs/dbraw/zinc/38/45/86/555384586.db2.gz QKESTBUBIMTAFK-UHFFFAOYSA-N 1 2 558.579 6.784 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)Nc5ccc(F)cc5F)CC4)n3c2)c1 ZINC000103398459 555385223 /nfs/dbraw/zinc/38/52/23/555385223.db2.gz NRFLPRVBDARVGV-UHFFFAOYSA-N 1 2 551.641 6.913 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103403950 555389887 /nfs/dbraw/zinc/38/98/87/555389887.db2.gz ORXBAYNSCXIHFE-UHFFFAOYSA-N 1 2 548.662 5.977 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)[C@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103408725 555394688 /nfs/dbraw/zinc/39/46/88/555394688.db2.gz WFQPQHJGAINGQK-WNJJXGMVSA-N 1 2 587.164 6.570 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103410153 555395963 /nfs/dbraw/zinc/39/59/63/555395963.db2.gz SLFJLULKHPJZJH-IAPPQJPRSA-N 1 2 564.755 6.732 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103415025 555397447 /nfs/dbraw/zinc/39/74/47/555397447.db2.gz ICMIURUHROCXIL-VWLOTQADSA-N 1 2 540.554 5.096 50 0 KKAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103415071 555397458 /nfs/dbraw/zinc/39/74/58/555397458.db2.gz QEACPIWIYPTTBJ-RUZDIDTESA-N 1 2 540.554 5.096 50 0 KKAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103415069 555397499 /nfs/dbraw/zinc/39/74/99/555397499.db2.gz QEACPIWIYPTTBJ-VWLOTQADSA-N 1 2 540.554 5.096 50 0 KKAALO COc1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)ccc1OCc1ccccc1 ZINC000103418970 555399094 /nfs/dbraw/zinc/39/90/94/555399094.db2.gz OZWHZZRKMOHHTC-XIFFEERXSA-N 1 2 621.753 6.387 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1 ZINC000103419071 555399375 /nfs/dbraw/zinc/39/93/75/555399375.db2.gz BFWDSHLSWULBKM-UUWRZZSWSA-N 1 2 573.737 6.761 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1 ZINC000103420691 555401035 /nfs/dbraw/zinc/40/10/35/555401035.db2.gz APSTUEMWAZHFFZ-DHUJRADRSA-N 1 2 587.764 6.547 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103421384 555402273 /nfs/dbraw/zinc/40/22/73/555402273.db2.gz RPQRPBKTPCERQC-LSYYVWMOSA-N 1 2 599.200 7.386 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103421387 555402283 /nfs/dbraw/zinc/40/22/83/555402283.db2.gz RPQRPBKTPCERQC-NAKRPHOHSA-N 1 2 599.200 7.386 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1 ZINC000103421704 555402882 /nfs/dbraw/zinc/40/28/82/555402882.db2.gz ILCWGRBWLWEYLC-UUWRZZSWSA-N 1 2 589.736 6.461 50 0 KKAALO O=C(CCc1c(-c2ccc(Cl)cc2)nc2ccc(-c3cccc(C(F)(F)F)c3)cn21)NCC[NH+]1CCOCC1 ZINC000103425260 555405967 /nfs/dbraw/zinc/40/59/67/555405967.db2.gz DBNSLSWNMQHBCZ-UHFFFAOYSA-N 1 2 557.016 5.722 50 0 KKAALO Cc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc32)c1 ZINC000103428056 555410062 /nfs/dbraw/zinc/41/00/62/555410062.db2.gz KSLZTSVZQMMOCA-UHFFFAOYSA-N 1 2 552.719 5.610 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1 ZINC000103432086 555413749 /nfs/dbraw/zinc/41/37/49/555413749.db2.gz AWDPLHQZOHTPIX-UHFFFAOYSA-N 1 2 588.821 7.990 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1 ZINC000103432086 555413750 /nfs/dbraw/zinc/41/37/50/555413750.db2.gz AWDPLHQZOHTPIX-UHFFFAOYSA-N 1 2 588.821 7.990 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103519318 555424887 /nfs/dbraw/zinc/42/48/87/555424887.db2.gz YDZOTJGZNGXXPI-KCQQKVKYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103519318 555424888 /nfs/dbraw/zinc/42/48/88/555424888.db2.gz YDZOTJGZNGXXPI-KCQQKVKYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103530461 555430773 /nfs/dbraw/zinc/43/07/73/555430773.db2.gz UNTDOAXQRNACSU-XMFJDCMESA-N 1 2 584.628 5.602 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103530461 555430777 /nfs/dbraw/zinc/43/07/77/555430777.db2.gz UNTDOAXQRNACSU-XMFJDCMESA-N 1 2 584.628 5.602 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103536538 555435900 /nfs/dbraw/zinc/43/59/00/555435900.db2.gz KTRQPGCQCLNHPI-TVCBXBRYSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103536538 555435901 /nfs/dbraw/zinc/43/59/01/555435901.db2.gz KTRQPGCQCLNHPI-TVCBXBRYSA-N 1 2 552.845 5.661 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000103536726 555436178 /nfs/dbraw/zinc/43/61/78/555436178.db2.gz GUASAZBYALXHIT-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000103536726 555436180 /nfs/dbraw/zinc/43/61/80/555436180.db2.gz GUASAZBYALXHIT-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO C[N@H+]1CC2=C(N=C3SC=C(c4ccc(Br)cc4)N3[C@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000103560025 555448659 /nfs/dbraw/zinc/44/86/59/555448659.db2.gz IINNLHMEXIRRSF-FKCOHSBYSA-N 1 2 595.393 8.497 50 0 KKAALO C[N@@H+]1CC2=C(N=C3SC=C(c4ccc(Br)cc4)N3[C@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000103560025 555448664 /nfs/dbraw/zinc/44/86/64/555448664.db2.gz IINNLHMEXIRRSF-FKCOHSBYSA-N 1 2 595.393 8.497 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288032 571361536 /nfs/dbraw/zinc/36/15/36/571361536.db2.gz QYTFWAQAXDFUST-HATVSKDLSA-N 1 2 623.536 7.764 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288032 571361537 /nfs/dbraw/zinc/36/15/37/571361537.db2.gz QYTFWAQAXDFUST-HATVSKDLSA-N 1 2 623.536 7.764 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000103888068 571368650 /nfs/dbraw/zinc/36/86/50/571368650.db2.gz GJXIKLMWMHVHLL-VUGUGDOLSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000103888068 571368651 /nfs/dbraw/zinc/36/86/51/571368651.db2.gz GJXIKLMWMHVHLL-VUGUGDOLSA-N 1 2 541.478 6.964 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000104099306 571373745 /nfs/dbraw/zinc/37/37/45/571373745.db2.gz VHSJHNMGXXIYGX-KCQQKVKYSA-N 1 2 570.601 5.406 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000104099306 571373746 /nfs/dbraw/zinc/37/37/46/571373746.db2.gz VHSJHNMGXXIYGX-KCQQKVKYSA-N 1 2 570.601 5.406 50 0 KKAALO CCCC[N@H+](CCCNC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000104773074 571386068 /nfs/dbraw/zinc/38/60/68/571386068.db2.gz BTFRNSIBNGKDBU-MNNSJKJDSA-N 1 2 568.158 6.936 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000104773074 571386070 /nfs/dbraw/zinc/38/60/70/571386070.db2.gz BTFRNSIBNGKDBU-MNNSJKJDSA-N 1 2 568.158 6.936 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](C)C2)cc1 ZINC000105059990 571390589 /nfs/dbraw/zinc/39/05/89/571390589.db2.gz FTWOBEOGJLXSBT-DNOBIOAJSA-N 1 2 625.635 6.115 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](C)C2)cc1 ZINC000105059990 571390591 /nfs/dbraw/zinc/39/05/91/571390591.db2.gz FTWOBEOGJLXSBT-DNOBIOAJSA-N 1 2 625.635 6.115 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000106014548 571410322 /nfs/dbraw/zinc/41/03/22/571410322.db2.gz DCQZWIQNJSXJFW-YCAMKHIRSA-N 1 2 582.376 5.622 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000106014548 571410323 /nfs/dbraw/zinc/41/03/23/571410323.db2.gz DCQZWIQNJSXJFW-YCAMKHIRSA-N 1 2 582.376 5.622 50 0 KKAALO COc1cccc(NC(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)c1 ZINC000106938116 571418631 /nfs/dbraw/zinc/41/86/31/571418631.db2.gz MRCLQXWSPFKIEE-UHFFFAOYSA-N 1 2 600.550 7.642 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000106910313 571418655 /nfs/dbraw/zinc/41/86/55/571418655.db2.gz OICYZFXGHXUYTR-UHFFFAOYSA-N 1 2 553.081 7.036 50 0 KKAALO COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc(OC)c1OC ZINC000150389091 571471469 /nfs/dbraw/zinc/47/14/69/571471469.db2.gz USMZGSKCMMVOKO-UHFFFAOYSA-N 1 2 648.030 7.488 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nc3ccccc3c(=O)n1-c1ccc(C)cc1)C[N@@H+](Cc1ccccc1)CC2 ZINC000150390004 571472354 /nfs/dbraw/zinc/47/23/54/571472354.db2.gz BETZGPMLLGXEKB-HSZRJFAPSA-N 1 2 638.815 6.610 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nc3ccccc3c(=O)n1-c1ccc(C)cc1)C[N@H+](Cc1ccccc1)CC2 ZINC000150390004 571472356 /nfs/dbraw/zinc/47/23/56/571472356.db2.gz BETZGPMLLGXEKB-HSZRJFAPSA-N 1 2 638.815 6.610 50 0 KKAALO CC(C)(C)c1cc([C@@H](c2ccccn2)N2CC[NH+]([C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccn3)CC2)cc(C(C)(C)C)c1O ZINC000150391060 571473393 /nfs/dbraw/zinc/47/33/93/571473393.db2.gz YFVMNOGXMKSBTJ-UWXQCODUSA-N 1 2 676.990 9.574 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)cc1 ZINC000150405142 571479175 /nfs/dbraw/zinc/47/91/75/571479175.db2.gz RVZXOEAMIZJMAQ-UHFFFAOYSA-N 1 2 634.589 6.440 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H](SCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1)c1ccccc1Cl ZINC000150415472 571485495 /nfs/dbraw/zinc/48/54/95/571485495.db2.gz DKEPFNZPQHIJKE-AARKOHAPSA-N 1 2 702.704 8.416 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000150431790 571493713 /nfs/dbraw/zinc/49/37/13/571493713.db2.gz UBRVNECNVUPYEL-MUUNZHRXSA-N 1 2 638.548 6.468 50 0 KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000150440839 571498177 /nfs/dbraw/zinc/49/81/77/571498177.db2.gz HYDJBGSTMKLXRP-UHFFFAOYSA-N 1 2 644.888 7.646 50 0 KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000150440839 571498178 /nfs/dbraw/zinc/49/81/78/571498178.db2.gz HYDJBGSTMKLXRP-UHFFFAOYSA-N 1 2 644.888 7.646 50 0 KKAALO CCOc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000150464101 571507740 /nfs/dbraw/zinc/50/77/40/571507740.db2.gz ITAOUYNBBXQCKN-LDLOPFEMSA-N 1 2 728.775 9.233 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150510439 571519839 /nfs/dbraw/zinc/51/98/39/571519839.db2.gz BJVXLOZZDUMTLT-UHFFFAOYSA-N 1 2 633.626 7.696 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643728 571524761 /nfs/dbraw/zinc/52/47/61/571524761.db2.gz VSLQACDPAYSJRI-HHHXNRCGSA-N 1 2 801.778 8.133 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643636 571524795 /nfs/dbraw/zinc/52/47/95/571524795.db2.gz GXYVTBBTLKNGRI-WJOKGBTCSA-N 1 2 760.942 7.443 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643700 571524808 /nfs/dbraw/zinc/52/48/08/571524808.db2.gz QICNFEVOARXOEN-LJAQVGFWSA-N 1 2 732.888 6.826 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643756 571524835 /nfs/dbraw/zinc/52/48/35/571524835.db2.gz YKWBGDBFNIMAKG-HHHXNRCGSA-N 1 2 792.940 6.843 50 0 KKAALO CCOC(=O)CN1C(c2cccc(Br)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000170612421 571561694 /nfs/dbraw/zinc/56/16/94/571561694.db2.gz BHFOLZMTRMRHBC-QHCPKHFHSA-N 1 2 528.244 6.258 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585323 572117602 /nfs/dbraw/zinc/11/76/02/572117602.db2.gz HIOPSEKZZBDCJB-PMERELPUSA-N 1 2 641.717 5.172 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585323 572117605 /nfs/dbraw/zinc/11/76/05/572117605.db2.gz HIOPSEKZZBDCJB-PMERELPUSA-N 1 2 641.717 5.172 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(CC(C)C)[nH+]c2c1 ZINC000263585728 572119775 /nfs/dbraw/zinc/11/97/75/572119775.db2.gz LRVIMHVVRUDHAZ-CGKUCKGESA-N 1 2 669.823 6.403 50 0 KKAALO CC1=CC(C)(C)N(C(=O)C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21 ZINC000226075212 572128170 /nfs/dbraw/zinc/12/81/70/572128170.db2.gz IGEBUXNHKGHCLI-UHFFFAOYSA-N 1 2 501.621 5.901 50 0 KKAALO CC1=CC(C)(C)N(C(=O)CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21 ZINC000226075212 572128174 /nfs/dbraw/zinc/12/81/74/572128174.db2.gz IGEBUXNHKGHCLI-UHFFFAOYSA-N 1 2 501.621 5.901 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229608348 572155981 /nfs/dbraw/zinc/15/59/81/572155981.db2.gz AJXGNGZZVCYLQA-CKPORNQBSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229608348 572155984 /nfs/dbraw/zinc/15/59/84/572155984.db2.gz AJXGNGZZVCYLQA-CKPORNQBSA-N 1 2 583.446 7.114 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(c3ccccc3NC2=O)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000229622487 572157601 /nfs/dbraw/zinc/15/76/01/572157601.db2.gz BDZPJTAIFCPYQM-ZGFYEYRMSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(c3ccccc3NC2=O)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000229622487 572157608 /nfs/dbraw/zinc/15/76/08/572157608.db2.gz BDZPJTAIFCPYQM-ZGFYEYRMSA-N 1 2 555.634 5.852 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229941938 572172657 /nfs/dbraw/zinc/17/26/57/572172657.db2.gz BDZOTNDYNXSUND-CSBHBGLHSA-N 1 2 561.037 6.188 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229941938 572172662 /nfs/dbraw/zinc/17/26/62/572172662.db2.gz BDZOTNDYNXSUND-CSBHBGLHSA-N 1 2 561.037 6.188 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000230020539 572179217 /nfs/dbraw/zinc/17/92/17/572179217.db2.gz JRJCDJXJYQTVKJ-GXQHJZMOSA-N 1 2 532.427 5.316 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245245555 572217879 /nfs/dbraw/zinc/21/78/79/572217879.db2.gz DCQZWIQNJSXJFW-LWSSLDFYSA-N 1 2 582.376 5.622 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245245555 572217882 /nfs/dbraw/zinc/21/78/82/572217882.db2.gz DCQZWIQNJSXJFW-LWSSLDFYSA-N 1 2 582.376 5.622 50 0 KKAALO COc1ccc([C@H]([NH2+][C@H](C)c2ccccc2)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000245325257 572231229 /nfs/dbraw/zinc/23/12/29/572231229.db2.gz DNHREJPBNLHGJH-CZCYWABYSA-N 1 2 597.821 10.193 50 0 KKAALO CC(C)N(C[C@@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326633 572232934 /nfs/dbraw/zinc/23/29/34/572232934.db2.gz GPYPMTXZOSLUGD-DHLKQENFSA-N 1 2 534.544 6.889 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247845258 572245912 /nfs/dbraw/zinc/24/59/12/572245912.db2.gz GTDNAVTVVQFCPM-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247845258 572245913 /nfs/dbraw/zinc/24/59/13/572245913.db2.gz GTDNAVTVVQFCPM-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247847126 572245922 /nfs/dbraw/zinc/24/59/22/572245922.db2.gz HHXFUJSDCGISHF-YEFZPTPHSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247847126 572245924 /nfs/dbraw/zinc/24/59/24/572245924.db2.gz HHXFUJSDCGISHF-YEFZPTPHSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000247903740 572248955 /nfs/dbraw/zinc/24/89/55/572248955.db2.gz LKLZRYIWPSGWBV-LXEATBNUSA-N 1 2 518.400 5.008 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000247903740 572248956 /nfs/dbraw/zinc/24/89/56/572248956.db2.gz LKLZRYIWPSGWBV-LXEATBNUSA-N 1 2 518.400 5.008 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000247938515 572249887 /nfs/dbraw/zinc/24/98/87/572249887.db2.gz VVSYZUVJILOPAQ-NLCLVCPQSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000247938515 572249888 /nfs/dbraw/zinc/24/98/88/572249888.db2.gz VVSYZUVJILOPAQ-NLCLVCPQSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248116577 572253967 /nfs/dbraw/zinc/25/39/67/572253967.db2.gz BJPJUHPTPGEYRF-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248116577 572253968 /nfs/dbraw/zinc/25/39/68/572253968.db2.gz BJPJUHPTPGEYRF-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248134910 572254886 /nfs/dbraw/zinc/25/48/86/572254886.db2.gz MMXUILCWEYLKHK-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248134910 572254888 /nfs/dbraw/zinc/25/48/88/572254888.db2.gz MMXUILCWEYLKHK-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000248136482 572254974 /nfs/dbraw/zinc/25/49/74/572254974.db2.gz NHYKODDUGWTYEY-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000248136482 572254975 /nfs/dbraw/zinc/25/49/75/572254975.db2.gz NHYKODDUGWTYEY-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000248139278 572255134 /nfs/dbraw/zinc/25/51/34/572255134.db2.gz OREUHWJXLLJEAM-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000248139278 572255135 /nfs/dbraw/zinc/25/51/35/572255135.db2.gz OREUHWJXLLJEAM-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248147229 572255507 /nfs/dbraw/zinc/25/55/07/572255507.db2.gz TXVNHDUTJPUEOX-YRAGKPRHSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248147229 572255508 /nfs/dbraw/zinc/25/55/08/572255508.db2.gz TXVNHDUTJPUEOX-YRAGKPRHSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248149655 572255595 /nfs/dbraw/zinc/25/55/95/572255595.db2.gz VHSJHNMGXXIYGX-NLCLVCPQSA-N 1 2 570.601 5.406 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248149655 572255597 /nfs/dbraw/zinc/25/55/97/572255597.db2.gz VHSJHNMGXXIYGX-NLCLVCPQSA-N 1 2 570.601 5.406 50 0 KKAALO CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248195095 572256556 /nfs/dbraw/zinc/25/65/56/572256556.db2.gz ONYGOYDHSJNGAY-HXLKRRFRSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248195095 572256557 /nfs/dbraw/zinc/25/65/57/572256557.db2.gz ONYGOYDHSJNGAY-HXLKRRFRSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248195095 572256558 /nfs/dbraw/zinc/25/65/58/572256558.db2.gz ONYGOYDHSJNGAY-HXLKRRFRSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248195095 572256559 /nfs/dbraw/zinc/25/65/59/572256559.db2.gz ONYGOYDHSJNGAY-HXLKRRFRSA-N 1 2 572.730 7.463 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000248265342 572257457 /nfs/dbraw/zinc/25/74/57/572257457.db2.gz OBBAHLDVTGAGMQ-WNNVWSMLSA-N 1 2 532.684 6.599 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000248265342 572257459 /nfs/dbraw/zinc/25/74/59/572257459.db2.gz OBBAHLDVTGAGMQ-WNNVWSMLSA-N 1 2 532.684 6.599 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253413599 572288498 /nfs/dbraw/zinc/28/84/98/572288498.db2.gz VETIXJCJHRMEPI-WNJJXGMVSA-N 1 2 687.863 6.110 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000253488186 572291425 /nfs/dbraw/zinc/29/14/25/572291425.db2.gz ZAFCZRLDWUVGHW-BRQNREJHSA-N 1 2 598.655 5.992 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000253488186 572291426 /nfs/dbraw/zinc/29/14/26/572291426.db2.gz ZAFCZRLDWUVGHW-BRQNREJHSA-N 1 2 598.655 5.992 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253488201 572291459 /nfs/dbraw/zinc/29/14/59/572291459.db2.gz ZMFOJBQXCKGMBF-HATVSKDLSA-N 1 2 584.628 5.602 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253488201 572291460 /nfs/dbraw/zinc/29/14/60/572291460.db2.gz ZMFOJBQXCKGMBF-HATVSKDLSA-N 1 2 584.628 5.602 50 0 KKAALO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@@H]([C@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@H]32)C1 ZINC000253614927 572301357 /nfs/dbraw/zinc/30/13/57/572301357.db2.gz KAGXMVQQPAECLR-ZSZRNXLMSA-N 1 2 548.768 7.264 50 0 KKAALO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@H]32)C1 ZINC000253614926 572301360 /nfs/dbraw/zinc/30/13/60/572301360.db2.gz KAGXMVQQPAECLR-ZERMVQDXSA-N 1 2 548.768 7.264 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Br)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022033139 1069756141 /nfs/dbraw/zinc/75/61/41/1069756141.db2.gz HEZVKQRSUKIGLH-UHFFFAOYSA-N 1 2 505.865 5.198 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000247904046 1069845423 /nfs/dbraw/zinc/84/54/23/1069845423.db2.gz WPGGYJUEXCAPOP-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000247904046 1069845446 /nfs/dbraw/zinc/84/54/46/1069845446.db2.gz WPGGYJUEXCAPOP-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247908914 1069845832 /nfs/dbraw/zinc/84/58/32/1069845832.db2.gz JDYLPBHLJDLZSD-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247908914 1069845865 /nfs/dbraw/zinc/84/58/65/1069845865.db2.gz JDYLPBHLJDLZSD-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060506 1070964989 /nfs/dbraw/zinc/96/49/89/1070964989.db2.gz ONYGOYDHSJNGAY-HATVSKDLSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060506 1070964995 /nfs/dbraw/zinc/96/49/95/1070964995.db2.gz ONYGOYDHSJNGAY-HATVSKDLSA-N 1 2 572.730 7.463 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000103538637 1070969503 /nfs/dbraw/zinc/96/95/03/1070969503.db2.gz WPGGYJUEXCAPOP-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000103538637 1070969518 /nfs/dbraw/zinc/96/95/18/1070969518.db2.gz WPGGYJUEXCAPOP-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000888090369 1071065026 /nfs/dbraw/zinc/06/50/26/1071065026.db2.gz VHLTYTWMMPZSRE-SFHVURJKSA-N 1 2 516.381 5.090 50 0 KKAALO COC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000888090369 1071065037 /nfs/dbraw/zinc/06/50/37/1071065037.db2.gz VHLTYTWMMPZSRE-SFHVURJKSA-N 1 2 516.381 5.090 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)c1 ZINC000239338715 1071217324 /nfs/dbraw/zinc/21/73/24/1071217324.db2.gz LAUDBEONDHREQR-SUYBVONHSA-N 1 2 500.727 7.254 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)c1 ZINC000239338715 1071217331 /nfs/dbraw/zinc/21/73/31/1071217331.db2.gz LAUDBEONDHREQR-SUYBVONHSA-N 1 2 500.727 7.254 50 0 KKAALO Cc1ccc(C(=O)N2CCC(Oc3cccc(C[N@H+](C)Cc4nnc(-c5ccccc5)o4)c3)CC2)s1 ZINC000012036877 1071235342 /nfs/dbraw/zinc/23/53/42/1071235342.db2.gz HUJFSMVGAZAGKM-UHFFFAOYSA-N 1 2 502.640 5.422 50 0 KKAALO Cc1ccc(C(=O)N2CCC(Oc3cccc(C[N@@H+](C)Cc4nnc(-c5ccccc5)o4)c3)CC2)s1 ZINC000012036877 1071235357 /nfs/dbraw/zinc/23/53/57/1071235357.db2.gz HUJFSMVGAZAGKM-UHFFFAOYSA-N 1 2 502.640 5.422 50 0 KKAALO Cc1ccc(-c2nc3nc(-c4ccccc4)oc3c(NC[C@H](c3ccc(C(C)C)cc3)[NH+]3CCOCC3)n2)cc1 ZINC000825182740 1071287392 /nfs/dbraw/zinc/28/73/92/1071287392.db2.gz PEFWVYSCGIQGGU-MUUNZHRXSA-N 1 2 533.676 6.869 50 0 KKAALO Oc1c(Br)cc(Br)cc1C=NN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000254485471 1072857861 /nfs/dbraw/zinc/85/78/61/1072857861.db2.gz YIEGJYDYBDQCDK-UHFFFAOYSA-N 1 2 529.276 5.658 50 0 KKAALO CC(=Nn1c(-c2ccc(Br)cc2)csc1=Nc1ccccc1C(F)(F)F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254500212 1072859495 /nfs/dbraw/zinc/85/94/95/1072859495.db2.gz IVJNPUPBHNZXSA-UHFFFAOYSA-N 1 2 582.449 7.688 50 0 KKAALO CC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254520449 1072862113 /nfs/dbraw/zinc/86/21/13/1072862113.db2.gz FPMDABMLLKWVSE-UHFFFAOYSA-N 1 2 582.296 6.439 50 0 KKAALO CC(=NOCC(=O)NN=C1c2cc(Br)ccc2N(C[NH+](Cc2ccccc2)Cc2ccccc2)C1=O)c1ccccc1 ZINC000254866069 1072886048 /nfs/dbraw/zinc/88/60/48/1072886048.db2.gz YDARTFKXMBTQFM-UHFFFAOYSA-N 1 2 624.539 5.717 50 0 KKAALO CCc1cc([C@H](c2cccc(F)c2)[NH+]2CCN(c3ccccn3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000000937938 551587345 /nfs/dbraw/zinc/58/73/45/551587345.db2.gz SIANDDGAQRCRTJ-MHZLTWQESA-N 1 2 500.643 6.009 50 0 KKAALO CCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000001305524 551638532 /nfs/dbraw/zinc/63/85/32/551638532.db2.gz PRZYUZQJBFAOHI-UHFFFAOYSA-N 1 2 513.461 5.930 50 0 KKAALO CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000001550477 551683995 /nfs/dbraw/zinc/68/39/95/551683995.db2.gz BCFGMOOMADDAQU-UHFFFAOYSA-N 1 2 581.069 6.139 50 0 fda KKAALO COc1ccc(Br)cc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177878 551783961 /nfs/dbraw/zinc/78/39/61/551783961.db2.gz RKEJLYPOTOYODZ-HHHXNRCGSA-N 1 2 553.888 6.639 50 0 KKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1cccc(Br)c1 ZINC000002249534 551801156 /nfs/dbraw/zinc/80/11/56/551801156.db2.gz YMHQTGKBCNDSEK-DHIUTWEWSA-N 1 2 509.766 6.046 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002450122 552122841 /nfs/dbraw/zinc/12/28/41/552122841.db2.gz GVJRZPLNGPQZBP-UHFFFAOYSA-N 1 2 511.451 5.643 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000002726074 552167079 /nfs/dbraw/zinc/16/70/79/552167079.db2.gz PFWGPCOXTZQJOA-CQSZACIVSA-N 1 2 509.985 5.616 50 0 KKAALO Cc1c(C(=O)Nc2ccc(C)cc2Br)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911801 552214633 /nfs/dbraw/zinc/21/46/33/552214633.db2.gz JWIALNOVJODQPJ-UHFFFAOYSA-N 1 2 537.487 5.353 50 0 KKAALO FC(F)Oc1cc(Cl)ccc1[C@H]1C[C@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000002919056 552219200 /nfs/dbraw/zinc/21/92/00/552219200.db2.gz PGRPEQLMKNOXSS-UYAOXDASSA-N 1 2 504.762 7.200 50 0 KKAALO CCOc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21 ZINC000002969364 552242674 /nfs/dbraw/zinc/24/26/74/552242674.db2.gz NNORQYQSWXILDQ-UHFFFAOYSA-N 1 2 537.649 5.308 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccccc3C)n2n1 ZINC000002969352 552242705 /nfs/dbraw/zinc/24/27/05/552242705.db2.gz GCQGPMFRLYAANQ-UHFFFAOYSA-N 1 2 507.623 5.218 50 0 KKAALO Cc1ccc(CN2c3ccccc3S/C(=C/c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)C2=O)cc1 ZINC000003058345 552281633 /nfs/dbraw/zinc/28/16/33/552281633.db2.gz KXOUPBWWUOBIKX-JBASAIQMSA-N 1 2 546.696 6.032 50 0 KKAALO O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000003168526 552298515 /nfs/dbraw/zinc/29/85/15/552298515.db2.gz YIMZNKQNICNZMK-OQOSJGQXSA-N 1 2 533.461 7.464 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1OC(F)F)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003290246 552340438 /nfs/dbraw/zinc/34/04/38/552340438.db2.gz KEOQOCGDTXNETG-LJAQVGFWSA-N 1 2 533.582 7.399 50 0 KKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@@H]2c2ccccc2OCc2c(Cl)cccc2Cl)cc1 ZINC000003315092 552353326 /nfs/dbraw/zinc/35/33/26/552353326.db2.gz YHKVGVQRVZHFQN-MGBGTMOVSA-N 1 2 587.551 8.347 50 0 KKAALO CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000003589113 552392035 /nfs/dbraw/zinc/39/20/35/552392035.db2.gz WPXADSAODKSIAP-JVWAILMASA-N 1 2 548.064 5.136 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 ZINC000004122944 552441711 /nfs/dbraw/zinc/44/17/11/552441711.db2.gz PCPZTQNYZBGYHR-UHFFFAOYSA-N 1 2 564.715 6.281 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000004441425 552461327 /nfs/dbraw/zinc/46/13/27/552461327.db2.gz TYQCKSXUCUEINK-KDXMTYKHSA-N 1 2 557.075 5.025 50 0 KKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12 ZINC000004788026 552482421 /nfs/dbraw/zinc/48/24/21/552482421.db2.gz PUKMVWDXUOGEOD-UHFFFAOYSA-N 1 2 553.629 5.620 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000004788255 552482983 /nfs/dbraw/zinc/48/29/83/552482983.db2.gz DAFBGQPNRIZZRD-ZRZAMGCNSA-N 1 2 513.686 5.093 50 0 KKAALO CC(=O)C1=NN(c2ccccc2)[C@H](c2cc(Cl)ccc2OCc2ccccc2Cl)N1c1ccc([NH+]2CCCC2)cc1 ZINC000005943809 552514469 /nfs/dbraw/zinc/51/44/69/552514469.db2.gz ZFRPJFKYSRUFNB-MGBGTMOVSA-N 1 2 585.535 8.101 50 0 KKAALO COc1ccc(N(C[C@H](O)Cn2c3ccccc3[nH+]c2[C@@H]2CC=CCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000006017627 552519927 /nfs/dbraw/zinc/51/99/27/552519927.db2.gz DJUNMAWMNGLEGC-ISKFKSNPSA-N 1 2 517.651 5.125 50 0 KKAALO O=S(=O)(c1cccc(-c2nnc(SCc3cn4cc(Cl)ccc4[nH+]3)n2-c2ccccc2)c1)N1CCCC1 ZINC000006489613 552595724 /nfs/dbraw/zinc/59/57/24/552595724.db2.gz NMSHMACMFCELIV-UHFFFAOYSA-N 1 2 551.097 5.312 50 0 KKAALO Clc1ccc([C@@H]2[C@@H](n3cc[nH+]c3)C(c3ccc(Br)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008411883 553009651 /nfs/dbraw/zinc/00/96/51/553009651.db2.gz KGBQLRVREQTODQ-RPWUZVMVSA-N 1 2 546.683 7.813 50 0 KKAALO CC[N@H+](CCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 ZINC000008595790 553089177 /nfs/dbraw/zinc/08/91/77/553089177.db2.gz IWOXCGBLWOTMSH-UHFFFAOYSA-N 1 2 507.638 5.141 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 ZINC000008595790 553089178 /nfs/dbraw/zinc/08/91/78/553089178.db2.gz IWOXCGBLWOTMSH-UHFFFAOYSA-N 1 2 507.638 5.141 50 0 KKAALO CC[N@H+](CCCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 ZINC000008596368 553090369 /nfs/dbraw/zinc/09/03/69/553090369.db2.gz VEFUREOZSNMMAX-UHFFFAOYSA-N 1 2 558.082 5.494 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 ZINC000008596368 553090373 /nfs/dbraw/zinc/09/03/73/553090373.db2.gz VEFUREOZSNMMAX-UHFFFAOYSA-N 1 2 558.082 5.494 50 0 KKAALO CC[N@H+](CCCN(Cc1cccn1Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1)c1cccc(C)c1 ZINC000008814270 553151314 /nfs/dbraw/zinc/15/13/14/553151314.db2.gz JQIHCPOKNITFSO-UHFFFAOYSA-N 1 2 515.101 7.449 50 0 KKAALO CC[N@@H+](CCCN(Cc1cccn1Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1)c1cccc(C)c1 ZINC000008814270 553151315 /nfs/dbraw/zinc/15/13/15/553151315.db2.gz JQIHCPOKNITFSO-UHFFFAOYSA-N 1 2 515.101 7.449 50 0 KKAALO Cc1cc(C)cc(N2C(=O)CS[C@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)c1 ZINC000008867595 553170841 /nfs/dbraw/zinc/17/08/41/553170841.db2.gz VBFHJBUDCPKKDW-HKBQPEDESA-N 1 2 511.691 5.495 50 0 KKAALO CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CC[N@@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000009266840 553230051 /nfs/dbraw/zinc/23/00/51/553230051.db2.gz HBAJJGLXFFHEFI-FCTLNWHPSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CC[N@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000009266840 553230052 /nfs/dbraw/zinc/23/00/52/553230052.db2.gz HBAJJGLXFFHEFI-FCTLNWHPSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C(C)(C)[C@H]2c2ccccc2)cc1 ZINC000009427866 553260041 /nfs/dbraw/zinc/26/00/41/553260041.db2.gz GPRZGXJAEINPEC-MGBGTMOVSA-N 1 2 527.716 8.440 50 0 KKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)[nH+]1 ZINC000009572488 553281323 /nfs/dbraw/zinc/28/13/23/553281323.db2.gz OFQYHLOORWCIBT-UHFFFAOYSA-N 1 2 515.639 6.112 50 0 KKAALO COc1ccc(CCNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@@H](C)C4)cc(C)c3c2)cc1OC ZINC000009598436 553284640 /nfs/dbraw/zinc/28/46/40/553284640.db2.gz RISYPMJKECNTMH-NHCUHLMSSA-N 1 2 532.685 5.120 50 0 KKAALO COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2c3ccccc3[nH+]c2C(C)C)cc1 ZINC000012311985 553357926 /nfs/dbraw/zinc/35/79/26/553357926.db2.gz YZGHPDWJYPPAJH-SSEXGKCCSA-N 1 2 502.618 6.699 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)[C@@H]3[C@H](C=C(C)C)C3(C)C)c2cc1OC ZINC000012363885 553359624 /nfs/dbraw/zinc/35/96/24/553359624.db2.gz XYFLARFQYOZJGT-KMRXNPHXSA-N 1 2 504.627 6.037 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3c(OC)cccc3OC)c2cc1OC ZINC000012371622 553360547 /nfs/dbraw/zinc/36/05/47/553360547.db2.gz JTHFNGYHGMMENP-UHFFFAOYSA-N 1 2 518.566 5.130 50 0 KKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3cccc4ccccc43)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524749 553383751 /nfs/dbraw/zinc/38/37/51/553383751.db2.gz QKTNKMWGZAVWOA-QNGWXLTQSA-N 1 2 507.662 9.325 50 0 KKAALO O=C(c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012562869 553395175 /nfs/dbraw/zinc/39/51/75/553395175.db2.gz FUQRERNYHHNTLJ-FMIVXFBMSA-N 1 2 509.653 7.040 50 0 KKAALO S=c1n(C[NH+]2CCC(c3nnc4ccccn43)CC2)nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000012568564 553397906 /nfs/dbraw/zinc/39/79/06/553397906.db2.gz FBOQKGRSPDLRQB-UHFFFAOYSA-N 1 2 516.074 5.663 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000012657977 553411024 /nfs/dbraw/zinc/41/10/24/553411024.db2.gz DUZCAPDMIWOKBQ-DXRVJIQQSA-N 1 2 524.664 5.128 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000012657977 553411025 /nfs/dbraw/zinc/41/10/25/553411025.db2.gz DUZCAPDMIWOKBQ-DXRVJIQQSA-N 1 2 524.664 5.128 50 0 KKAALO Cc1cc(Nc2nc(N3CC[NH+](C/C=C/c4ccccc4)CC3)c(Cl)cc2Cl)n(-c2ccccc2)n1 ZINC000013129353 553450600 /nfs/dbraw/zinc/45/06/00/553450600.db2.gz APMFNZZKJCMMGL-DHZHZOJOSA-N 1 2 519.480 6.462 50 0 KKAALO CCOc1ccc2nc(NC(=O)CSc3nnc([C@H](CC)[NH+](C)C)n3C3CCCCC3)sc2c1 ZINC000016050350 553555003 /nfs/dbraw/zinc/55/50/03/553555003.db2.gz CXENUZSHFMZMFW-IBGZPJMESA-N 1 2 502.710 5.535 50 0 KKAALO Cc1cc(C)cc(N2C(=O)[C@H](C)S[C@@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)c1 ZINC000016269123 553558006 /nfs/dbraw/zinc/55/80/06/553558006.db2.gz IGSCGOMJCZVIBE-NRUKRWIHSA-N 1 2 525.718 5.884 50 0 KKAALO Cc1ccc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@H]2c2ccc(N(C)c3ccccc3)cc2)c(C)c1 ZINC000016284909 553558657 /nfs/dbraw/zinc/55/86/57/553558657.db2.gz DYACKZRFQMZEEZ-HKBQPEDESA-N 1 2 513.645 7.458 50 0 KKAALO COc1cc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@@H]2c2ccccc2Cl)c(OC)cc1Cl ZINC000016606903 553569009 /nfs/dbraw/zinc/56/90/09/553569009.db2.gz NYGMRTZXARLNSI-XMMPIXPASA-N 1 2 509.393 6.397 50 0 KKAALO COc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)cc1OC ZINC000020138536 553594414 /nfs/dbraw/zinc/59/44/14/553594414.db2.gz AULDGWHRGBLMEZ-OALUTQOASA-N 1 2 504.631 5.400 50 0 KKAALO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC ZINC000070466416 553594433 /nfs/dbraw/zinc/59/44/33/553594433.db2.gz ONIQOQHATWINJY-UHFFFAOYSA-N 1 2 501.514 5.541 50 0 fda KKAALO O=C(COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)N1CCCC[C@H]1c1cccnc1 ZINC000020149421 553594628 /nfs/dbraw/zinc/59/46/28/553594628.db2.gz WMYNSKPHGPRECH-NDEPHWFRSA-N 1 2 527.690 5.928 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@H](Cc2ccccc2)[NH2+][C@@]12C(=O)Nc1ccccc12 ZINC000070692189 553610187 /nfs/dbraw/zinc/61/01/87/553610187.db2.gz HXYVQBAVGBBNFB-PNQKXDKOSA-N 1 2 534.015 5.091 50 0 biogenic KKAALO COc1ccc([C@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019367044 553614261 /nfs/dbraw/zinc/61/42/61/553614261.db2.gz AHPGBZRMTRLYFE-AREMUKBSSA-N 1 2 511.651 5.002 50 0 KKAALO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070698780 553614935 /nfs/dbraw/zinc/61/49/35/553614935.db2.gz AHKXIQGCXFDYPT-DYQRUOQXSA-N 1 2 527.834 7.662 50 0 biogenic KKAALO Cc1cc(-c2ccc(OCC(=O)N[C@@H](C)c3cccs3)c(C[NH+]3CCOCC3)c2)c2ccccc2n1 ZINC000019606555 553614992 /nfs/dbraw/zinc/61/49/92/553614992.db2.gz SZZFTZVNMHGECY-NRFANRHFSA-N 1 2 501.652 5.360 50 0 KKAALO O=C(CSC(=S)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000019831905 553623034 /nfs/dbraw/zinc/62/30/34/553623034.db2.gz MGHSXGIOCFSSIR-UHFFFAOYSA-N 1 2 524.111 5.345 50 0 KKAALO CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc32)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019871670 553629177 /nfs/dbraw/zinc/62/91/77/553629177.db2.gz DEKJFQQYTOIFLY-LJAQVGFWSA-N 1 2 514.029 5.581 50 0 KKAALO CCOC(=O)N1CC[NH+]([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(OCC)cc2)CC1 ZINC000019880240 553629214 /nfs/dbraw/zinc/62/92/14/553629214.db2.gz KZCSGMBYCZWFDV-AREMUKBSSA-N 1 2 521.683 5.879 50 0 KKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000019880229 553629312 /nfs/dbraw/zinc/62/93/12/553629312.db2.gz MBNRRRMQKPDSSO-SSEXGKCCSA-N 1 2 525.718 6.533 50 0 KKAALO CN(C)c1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000019892149 553630341 /nfs/dbraw/zinc/63/03/41/553630341.db2.gz VFAACZUGQLDVEY-RPBOFIJWSA-N 1 2 508.384 6.003 50 0 KKAALO O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019899360 553632544 /nfs/dbraw/zinc/63/25/44/553632544.db2.gz KCMQTHZQHDUETM-JLHYYAGUSA-N 1 2 501.700 5.400 50 0 KKAALO Cc1oc(-c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)nc1COc1ccc(C)cc1 ZINC000020388732 553644458 /nfs/dbraw/zinc/64/44/58/553644458.db2.gz JMBQVFJNGAGGHX-UHFFFAOYSA-N 1 2 525.605 5.224 50 0 KKAALO CSc1nc2sc3c(c2c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1)CC[N@H+](C)C3 ZINC000020391733 553645108 /nfs/dbraw/zinc/64/51/08/553645108.db2.gz KQHIUYKDOFHJTK-UHFFFAOYSA-N 1 2 506.722 5.399 50 0 aggregator KKAALO CSc1nc2sc3c(c2c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1)CC[N@@H+](C)C3 ZINC000020391733 553645110 /nfs/dbraw/zinc/64/51/10/553645110.db2.gz KQHIUYKDOFHJTK-UHFFFAOYSA-N 1 2 506.722 5.399 50 0 aggregator KKAALO COc1ccc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)cc1COc1ccc(Br)cc1 ZINC000020028555 553663711 /nfs/dbraw/zinc/66/37/11/553663711.db2.gz NVWVJYUEPNYVMY-UHFFFAOYSA-N 1 2 511.416 5.121 50 0 KKAALO CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 ZINC000020029042 553663797 /nfs/dbraw/zinc/66/37/97/553663797.db2.gz IZOMMIAICUIMST-XMMPIXPASA-N 1 2 504.458 5.407 50 0 KKAALO COc1ccc(-n2nnnc2[C@@H]([NH2+]CCc2c(C)[nH]c3ccccc32)c2ccc(Cl)cc2Cl)cc1 ZINC000020506575 553667935 /nfs/dbraw/zinc/66/79/35/553667935.db2.gz MMJLJYXZPQGQGS-VWLOTQADSA-N 1 2 507.425 5.689 50 0 KKAALO Cc1c(C)n(C)c2ccc(C(=O)Nc3ccc4[nH+]c(Nc5cccc(C(F)(F)F)c5)cc(C)c4c3)cc12 ZINC000020532850 553670328 /nfs/dbraw/zinc/67/03/28/553670328.db2.gz OUHIHCKLUNJZBF-UHFFFAOYSA-N 1 2 502.540 7.666 50 0 KKAALO Cc1cccc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCN(c5cccc(C)c5C)CC4)ccc3c2=O)c1 ZINC000084213102 553677212 /nfs/dbraw/zinc/67/72/12/553677212.db2.gz VWWXZWBDKBVVNI-DEOSSOPVSA-N 1 2 514.622 5.072 50 0 KKAALO COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)C[N@H+](CC(c2ccccc2)c2ccccc2)CO4)cc1 ZINC000020609977 553678740 /nfs/dbraw/zinc/67/87/40/553678740.db2.gz QJGXHCSLECIGHZ-UHFFFAOYSA-N 1 2 503.598 6.761 50 0 biogenic KKAALO COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)C[N@@H+](CC(c2ccccc2)c2ccccc2)CO4)cc1 ZINC000020609977 553678742 /nfs/dbraw/zinc/67/87/42/553678742.db2.gz QJGXHCSLECIGHZ-UHFFFAOYSA-N 1 2 503.598 6.761 50 0 biogenic KKAALO COc1cc2[nH+]c(C(C)C)nc(N3CCC(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c2cc1OC ZINC000085425772 553681648 /nfs/dbraw/zinc/68/16/48/553681648.db2.gz QZUVNWHIEOGWIU-UHFFFAOYSA-N 1 2 503.430 5.932 50 0 KKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1ccc(C)cc1Cl)CC(C)(C)O2 ZINC000020725667 553690001 /nfs/dbraw/zinc/69/00/01/553690001.db2.gz NAXJASQBERLNHO-DEOSSOPVSA-N 1 2 518.123 5.681 50 0 KKAALO CC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)c1cccc(C)c1 ZINC000020727975 553691029 /nfs/dbraw/zinc/69/10/29/553691029.db2.gz JYODTCYSCIMEDW-DIBXZPPDSA-N 1 2 503.643 5.647 50 0 KKAALO CC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)c1cccc(C)c1 ZINC000020727975 553691031 /nfs/dbraw/zinc/69/10/31/553691031.db2.gz JYODTCYSCIMEDW-DIBXZPPDSA-N 1 2 503.643 5.647 50 0 KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3Cl)oc21 ZINC000020729952 553691585 /nfs/dbraw/zinc/69/15/85/553691585.db2.gz IEJCTBUQMRBVPX-LJQANCHMSA-N 1 2 502.080 5.886 50 0 KKAALO COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3OC)C3C(=O)C2[C@@H](c2cccc(OC)c2OC)[NH2+][C@H]3c2cccc(OC)c2OC)c1OC ZINC000095100681 553699361 /nfs/dbraw/zinc/69/93/61/553699361.db2.gz VAYXHRUVUUPVJG-XYWJRZMHSA-N 1 2 684.786 6.028 50 0 KKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccc(Br)c2)CC1 ZINC000021162962 553708980 /nfs/dbraw/zinc/70/89/80/553708980.db2.gz ASTFFUPAIHNHBT-UHFFFAOYSA-N 1 2 517.471 5.688 50 0 KKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000021163016 553709230 /nfs/dbraw/zinc/70/92/30/553709230.db2.gz LRJXUNRSLPGGBC-ZAGMWPBVSA-N 1 2 510.726 6.331 50 0 KKAALO CC[N@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3)c1cccc(C)c1 ZINC000021882598 553720234 /nfs/dbraw/zinc/72/02/34/553720234.db2.gz QXOWTWZITDNHIO-FQEVSTJZSA-N 1 2 508.732 5.409 50 0 KKAALO CC[N@@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3)c1cccc(C)c1 ZINC000021882598 553720237 /nfs/dbraw/zinc/72/02/37/553720237.db2.gz QXOWTWZITDNHIO-FQEVSTJZSA-N 1 2 508.732 5.409 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1 ZINC000096288337 553739832 /nfs/dbraw/zinc/73/98/32/553739832.db2.gz RBCKVXIISWRZIC-UHFFFAOYSA-N 1 2 530.672 6.252 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cn2c(Cc3ccccc3)nc3cc(Cl)c(Cl)cc32)cc1 ZINC000096288637 553740487 /nfs/dbraw/zinc/74/04/87/553740487.db2.gz RWIKFHZMVBVEQV-UHFFFAOYSA-N 1 2 523.464 5.044 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000096288682 553740609 /nfs/dbraw/zinc/74/06/09/553740609.db2.gz XKKDQLVUYXQJEK-UHFFFAOYSA-N 1 2 520.633 5.845 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccccc3)c(CCC(=O)NCC[NH+]3CCOCC3)n2c1 ZINC000096291304 553745050 /nfs/dbraw/zinc/74/50/50/553745050.db2.gz CTCMYGJOSUSBLE-UHFFFAOYSA-N 1 2 503.046 5.011 50 0 KKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096292463 553746581 /nfs/dbraw/zinc/74/65/81/553746581.db2.gz JLRHZZKDKWHYJB-UHFFFAOYSA-N 1 2 507.465 6.275 50 0 KKAALO COc1cccc([C@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022609880 553748180 /nfs/dbraw/zinc/74/81/80/553748180.db2.gz VOUZMNHZXNTUGH-AREMUKBSSA-N 1 2 511.651 5.002 50 0 KKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317774 553750912 /nfs/dbraw/zinc/75/09/12/553750912.db2.gz GAEVNOILVBYCJJ-UHFFFAOYSA-N 1 2 515.460 5.983 50 0 KKAALO Cc1ccc([C@@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000022852400 553761486 /nfs/dbraw/zinc/76/14/86/553761486.db2.gz SFTPACBCLZQLIK-QFIPXVFZSA-N 1 2 506.031 5.630 50 0 KKAALO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000022860126 553762228 /nfs/dbraw/zinc/76/22/28/553762228.db2.gz URMUWFNBXBWCBB-UHFFFAOYSA-N 1 2 524.064 5.917 50 0 KKAALO CCOC(=O)CCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023305478 553772326 /nfs/dbraw/zinc/77/23/26/553772326.db2.gz IEZHEDXAEILIIH-HSZRJFAPSA-N 1 2 526.983 5.104 50 0 KKAALO COC(=O)CCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023305005 553772330 /nfs/dbraw/zinc/77/23/30/553772330.db2.gz WHLICQMIAMGRMF-QHCPKHFHSA-N 1 2 526.983 5.104 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335264 553773768 /nfs/dbraw/zinc/77/37/68/553773768.db2.gz IWYSINDMNIBZES-NHKHRBQYSA-N 1 2 504.074 5.790 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335265 553773778 /nfs/dbraw/zinc/77/37/78/553773778.db2.gz IWYSINDMNIBZES-ZGIBFIJWSA-N 1 2 504.074 5.790 50 0 KKAALO Cn1cccc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023427032 553775063 /nfs/dbraw/zinc/77/50/63/553775063.db2.gz AVOMNIATOWRLAC-DEOSSOPVSA-N 1 2 505.968 5.413 50 0 KKAALO O=C(Nc1ccccc1F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023432536 553775946 /nfs/dbraw/zinc/77/59/46/553775946.db2.gz LFRURFDQHQBVAA-RUZDIDTESA-N 1 2 503.952 5.865 50 0 KKAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023432970 553776012 /nfs/dbraw/zinc/77/60/12/553776012.db2.gz RZUOIDCCPOMHGG-DCFHFQCYSA-N 1 2 515.000 5.488 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023433957 553776118 /nfs/dbraw/zinc/77/61/18/553776118.db2.gz WKMSLWRLIADJIH-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023434622 553776543 /nfs/dbraw/zinc/77/65/43/553776543.db2.gz QFHOFGLIAHCNNP-MHZLTWQESA-N 1 2 507.030 5.151 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023436977 553777092 /nfs/dbraw/zinc/77/70/92/553777092.db2.gz FCCRQHVIEFYHDD-RUZDIDTESA-N 1 2 505.392 5.988 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000023438364 553777373 /nfs/dbraw/zinc/77/73/73/553777373.db2.gz RZXAAQNOBSGRFA-MHZLTWQESA-N 1 2 513.465 6.026 50 0 KKAALO Cc1ccc(F)cc1C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023438125 553777385 /nfs/dbraw/zinc/77/73/85/553777385.db2.gz RKKZRXRZBQCBFF-AREMUKBSSA-N 1 2 502.964 5.782 50 0 KKAALO COc1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023438791 553777660 /nfs/dbraw/zinc/77/76/60/553777660.db2.gz WUUCQEYWZQNGIG-AREMUKBSSA-N 1 2 515.988 5.734 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccnc3SC)CC2)OCc2cccc(Cl)c2)c1 ZINC000023441810 553778795 /nfs/dbraw/zinc/77/87/95/553778795.db2.gz SZCRRAKPPSUJGK-VWLOTQADSA-N 1 2 512.075 5.181 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023448904 553781413 /nfs/dbraw/zinc/78/14/13/553781413.db2.gz XYXJNOTZJMEMRH-MHZLTWQESA-N 1 2 517.066 5.360 50 0 KKAALO C[C@@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024922881 553792459 /nfs/dbraw/zinc/79/24/59/553792459.db2.gz ICZILFYDSRNVJO-INIZCTEOSA-N 1 2 524.691 5.422 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C)cc2)c1 ZINC000025146081 553795037 /nfs/dbraw/zinc/79/50/37/553795037.db2.gz UQRAITVIJXIUTD-MHZLTWQESA-N 1 2 500.664 5.934 50 0 KKAALO O=C(NCC[NH+]1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000097949292 553801083 /nfs/dbraw/zinc/80/10/83/553801083.db2.gz UUHAWZDGITZAIQ-UHFFFAOYSA-N 1 2 749.507 7.830 50 0 KKAALO CCc1cccc(CC)c1NC(=O)C[NH+](CCC1=CCCCC1)CC(=O)Nc1c(CC)cccc1CC ZINC000025389280 553806758 /nfs/dbraw/zinc/80/67/58/553806758.db2.gz FNOKCQLESJBFCG-UHFFFAOYSA-N 1 2 503.731 6.706 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+]([C@@H]3c4cccc5cccc(c45)[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000097951308 553808065 /nfs/dbraw/zinc/80/80/65/553808065.db2.gz LUZOJUBXJZSDTI-URLMMPGGSA-N 1 2 546.092 5.334 50 0 KKAALO Brc1ccc(SCc2nc3sc4c(c3c(NCC[NH+]3CCOCC3)n2)CCCC4)cc1 ZINC000025461629 553809527 /nfs/dbraw/zinc/80/95/27/553809527.db2.gz QYRBQVIIOVBKMF-UHFFFAOYSA-N 1 2 519.534 5.369 50 0 KKAALO COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025575403 553810386 /nfs/dbraw/zinc/81/03/86/553810386.db2.gz WRQKKHKPDLVBNS-BJKOFHAPSA-N 1 2 505.347 5.401 50 0 KKAALO CN(C)c1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025577966 553811125 /nfs/dbraw/zinc/81/11/25/553811125.db2.gz IUXVGYHKMXGOIP-LOSJGSFVSA-N 1 2 518.390 5.458 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(Cc2ccccc2)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000097951907 553812045 /nfs/dbraw/zinc/81/20/45/553812045.db2.gz QVYFYKFFDYJJDH-UHFFFAOYSA-N 1 2 548.481 5.657 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000097953017 553818967 /nfs/dbraw/zinc/81/89/67/553818967.db2.gz DNZRKQXEMVEKFL-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000097953017 553818968 /nfs/dbraw/zinc/81/89/68/553818968.db2.gz DNZRKQXEMVEKFL-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@@H+](C)C4)cc1 ZINC000097953131 553819544 /nfs/dbraw/zinc/81/95/44/553819544.db2.gz KNCFZNXQNLQELJ-UHFFFAOYSA-N 1 2 539.082 5.022 50 0 KKAALO CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@H+](C)C4)cc1 ZINC000097953131 553819546 /nfs/dbraw/zinc/81/95/46/553819546.db2.gz KNCFZNXQNLQELJ-UHFFFAOYSA-N 1 2 539.082 5.022 50 0 KKAALO Cc1nn2c(nc(C(C)(C)C)cc2N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1-c1ccc(Cl)cc1 ZINC000097955084 553828344 /nfs/dbraw/zinc/82/83/44/553828344.db2.gz ATIVLNAETBKYQB-UHFFFAOYSA-N 1 2 542.942 7.285 50 0 KKAALO O=C(c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097955946 553835207 /nfs/dbraw/zinc/83/52/07/553835207.db2.gz SCLZYUYRYADYPL-FMIVXFBMSA-N 1 2 534.063 6.188 50 0 KKAALO O=C(c1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3F)C2=O)c1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097956306 553837673 /nfs/dbraw/zinc/83/76/73/553837673.db2.gz GFCWBWMIQFHCPP-YSMPRRRNSA-N 1 2 551.590 5.298 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097956333 553838170 /nfs/dbraw/zinc/83/81/70/553838170.db2.gz PUYRBEWRWGVSKS-ONUIUJJFSA-N 1 2 550.055 5.674 50 0 KKAALO O=C([C@@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097957285 553845365 /nfs/dbraw/zinc/84/53/65/553845365.db2.gz OFJUCKDLZGERMS-LUHYECIISA-N 1 2 567.133 5.923 50 0 KKAALO c1ccc(CN(Cc2ccccc2)c2nc(N(Cc3ccccc3)Cc3ccccc3)[nH+]c(N(Cc3ccccc3)Cc3ccccc3)n2)cc1 ZINC000097961201 553875973 /nfs/dbraw/zinc/87/59/73/553875973.db2.gz VSVGYSLHRHMFCR-UHFFFAOYSA-N 1 2 666.873 9.492 50 0 KKAALO Cc1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000097966762 553909993 /nfs/dbraw/zinc/90/99/93/553909993.db2.gz VCVRTBVGCLRRJE-UHFFFAOYSA-N 1 2 592.725 5.537 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033357377 553948079 /nfs/dbraw/zinc/94/80/79/553948079.db2.gz VZKKGJAUHJVLAO-UHFFFAOYSA-N 1 2 581.669 5.824 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@@H](c2ccc(O)cc2)C2=C(N1)C(=Cc1ccc(OC(F)F)cc1)CCC2)c1ccccc1 ZINC000097970782 553958647 /nfs/dbraw/zinc/95/86/47/553958647.db2.gz FCAXCQFLAFBCHI-VXPXVKJGSA-N 1 2 589.708 7.690 50 0 KKAALO CN(C(=O)CSC1=[NH+][C@@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2)c1ccccc1 ZINC000097970818 553958686 /nfs/dbraw/zinc/95/86/86/553958686.db2.gz CFQAWHXIFJVMQJ-MQJKTTPVSA-N 1 2 637.441 8.130 50 0 KKAALO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000097981571 553995471 /nfs/dbraw/zinc/99/54/71/553995471.db2.gz ZUXXJPINZIIMDS-UHFFFAOYSA-N 1 2 533.046 5.212 50 0 KKAALO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[N@@H+](C)CCOc1ccc(Cl)cc1 ZINC000097981571 553995473 /nfs/dbraw/zinc/99/54/73/553995473.db2.gz ZUXXJPINZIIMDS-UHFFFAOYSA-N 1 2 533.046 5.212 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2csc(-c3ccccc3OCc3ccc(Cl)c(Cl)c3)n2)CC1 ZINC000034723262 553996348 /nfs/dbraw/zinc/99/63/48/553996348.db2.gz QADASKGCCUDVNA-UHFFFAOYSA-N 1 2 506.455 5.100 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)C2CCCC2)C(C)C)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768840 554002929 /nfs/dbraw/zinc/00/29/29/554002929.db2.gz FIRASVVLTDCZTC-UHFFFAOYSA-N 1 2 504.650 5.506 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)C2CCCC2)C(C)C)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768840 554002925 /nfs/dbraw/zinc/00/29/25/554002925.db2.gz FIRASVVLTDCZTC-UHFFFAOYSA-N 1 2 504.650 5.506 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034788888 554006396 /nfs/dbraw/zinc/00/63/96/554006396.db2.gz SZWBIFOFZWIEDQ-AREMUKBSSA-N 1 2 527.065 5.255 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034788888 554006393 /nfs/dbraw/zinc/00/63/93/554006393.db2.gz SZWBIFOFZWIEDQ-AREMUKBSSA-N 1 2 527.065 5.255 50 0 KKAALO Cc1[nH+]c2cc(NP(=O)(/C=C(/Cl)c3ccccc3)/C=C(/Cl)c3ccccc3)ccc2n1-c1ccccc1 ZINC000097983614 554010311 /nfs/dbraw/zinc/01/03/11/554010311.db2.gz FBOZETJRUJRTRJ-KUKFKUQFSA-N 1 2 544.422 9.499 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C)c1ccccc1 ZINC000034829904 554013651 /nfs/dbraw/zinc/01/36/51/554013651.db2.gz LATVYWRMDADKQR-ZSRKHSDWSA-N 1 2 519.686 5.088 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C)c1ccccc1 ZINC000034829904 554013654 /nfs/dbraw/zinc/01/36/54/554013654.db2.gz LATVYWRMDADKQR-ZSRKHSDWSA-N 1 2 519.686 5.088 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000034829962 554013712 /nfs/dbraw/zinc/01/37/12/554013712.db2.gz IOAPQNKGSXJJIU-DWXRJYCRSA-N 1 2 527.065 5.253 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000034829962 554013709 /nfs/dbraw/zinc/01/37/09/554013709.db2.gz IOAPQNKGSXJJIU-DWXRJYCRSA-N 1 2 527.065 5.253 50 0 KKAALO COc1ccccc1-c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2cc(-c3ccccc3)nn21 ZINC000034832891 554018313 /nfs/dbraw/zinc/01/83/13/554018313.db2.gz XKFBGNDUCSNBCS-UHFFFAOYSA-N 1 2 503.606 5.030 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(Cl)c3)c3cccc(OC)c3)CC2)cc1 ZINC000034915561 554029878 /nfs/dbraw/zinc/02/98/78/554029878.db2.gz ZDUBOTUBHHRYNR-HHHXNRCGSA-N 1 2 510.034 5.465 50 0 KKAALO O=C1C([C@H](c2cccc(Br)c2)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000097992515 554030214 /nfs/dbraw/zinc/03/02/14/554030214.db2.gz BQZVHLQNSZLTBP-QFIPXVFZSA-N 1 2 550.482 5.426 50 0 KKAALO COc1c(I)cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1I ZINC000098005787 554058588 /nfs/dbraw/zinc/05/85/88/554058588.db2.gz OLGCCECSYGKPNA-JOCHJYFZSA-N 1 2 662.269 6.182 50 0 KKAALO COc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1Br ZINC000098008011 554065390 /nfs/dbraw/zinc/06/53/90/554065390.db2.gz GNZVLGMBNPYDBI-RUZDIDTESA-N 1 2 583.870 6.406 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Cl)c1)NCC[NH+]1CCOCC1 ZINC000035768358 554071952 /nfs/dbraw/zinc/07/19/52/554071952.db2.gz ODMFZDOLPQSVFC-HHHXNRCGSA-N 1 2 502.058 5.313 50 0 KKAALO COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000098010779 554074346 /nfs/dbraw/zinc/07/43/46/554074346.db2.gz JGHWXLKLKGJLLQ-UHFFFAOYSA-N 1 2 580.632 6.210 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000035807802 554076541 /nfs/dbraw/zinc/07/65/41/554076541.db2.gz ANIOKMPCNXNONQ-UHFFFAOYSA-N 1 2 537.770 6.623 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000035807802 554076542 /nfs/dbraw/zinc/07/65/42/554076542.db2.gz ANIOKMPCNXNONQ-UHFFFAOYSA-N 1 2 537.770 6.623 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCOCC3)cs2)cc1 ZINC000035815642 554078337 /nfs/dbraw/zinc/07/83/37/554078337.db2.gz ZFAJDPAYLVGGPW-UHFFFAOYSA-N 1 2 525.718 6.148 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCOCC3)cs2)cc1 ZINC000035815642 554078335 /nfs/dbraw/zinc/07/83/35/554078335.db2.gz ZFAJDPAYLVGGPW-UHFFFAOYSA-N 1 2 525.718 6.148 50 0 KKAALO COCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815657 554078433 /nfs/dbraw/zinc/07/84/33/554078433.db2.gz HXPLMTFMQUJDTE-UHFFFAOYSA-N 1 2 527.734 6.442 50 0 KKAALO COCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815657 554078430 /nfs/dbraw/zinc/07/84/30/554078430.db2.gz HXPLMTFMQUJDTE-UHFFFAOYSA-N 1 2 527.734 6.442 50 0 KKAALO COC(=O)c1cccc(C[N@H+](CC(=O)N(CCc2ccccc2)Cc2ccc(C)o2)Cc2ccco2)c1 ZINC000035844976 554083334 /nfs/dbraw/zinc/08/33/34/554083334.db2.gz DTPRWSYHBRXLLM-UHFFFAOYSA-N 1 2 500.595 5.241 50 0 KKAALO COC(=O)c1cccc(C[N@@H+](CC(=O)N(CCc2ccccc2)Cc2ccc(C)o2)Cc2ccco2)c1 ZINC000035844976 554083340 /nfs/dbraw/zinc/08/33/40/554083340.db2.gz DTPRWSYHBRXLLM-UHFFFAOYSA-N 1 2 500.595 5.241 50 0 KKAALO Cc1nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000035888037 554089116 /nfs/dbraw/zinc/08/91/16/554089116.db2.gz VDZJRKNQIBQHDS-UHFFFAOYSA-N 1 2 503.666 6.424 50 0 KKAALO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cccc(OC)c3)c[nH]c21 ZINC000035889363 554089698 /nfs/dbraw/zinc/08/96/98/554089698.db2.gz ZWTXRAAWXCFPIM-HHHXNRCGSA-N 1 2 525.649 5.334 50 0 KKAALO Cc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)c(C)c1 ZINC000035890979 554090362 /nfs/dbraw/zinc/09/03/62/554090362.db2.gz GYHOVWPVGRJNRA-UHFFFAOYSA-N 1 2 511.592 6.565 50 0 KKAALO COc1ccc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1OC ZINC000035891478 554090698 /nfs/dbraw/zinc/09/06/98/554090698.db2.gz UHJXREDBFKQOCC-DZIAZQJWSA-N 1 2 523.677 5.575 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(C)[nH+]3)cc2)C1 ZINC000098014997 554094764 /nfs/dbraw/zinc/09/47/64/554094764.db2.gz HQXJWJBZHBQXCV-AREMUKBSSA-N 1 2 592.762 5.189 50 0 KKAALO CCc1cc(N(C)CCc2ccc(OC)c(OC)c2)nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)[nH+]1 ZINC000098015009 554094851 /nfs/dbraw/zinc/09/48/51/554094851.db2.gz DBVAZZGZLADSND-UHFFFAOYSA-N 1 2 557.720 5.352 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccccc5F)CC4)cc(CC)[nH+]3)cc2)C1 ZINC000098015003 554094864 /nfs/dbraw/zinc/09/48/64/554094864.db2.gz DMZIDGJMNUSLNJ-VWLOTQADSA-N 1 2 591.753 5.212 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)[nH+]1 ZINC000098015051 554095221 /nfs/dbraw/zinc/09/52/21/554095221.db2.gz LTDICCOPSGPGDX-UHFFFAOYSA-N 1 2 542.684 5.122 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3ccc(C(=O)NCc4ccco4)cc3)[nH+]c(C)c2C)cc1OC ZINC000098015334 554098068 /nfs/dbraw/zinc/09/80/68/554098068.db2.gz ZWYXQIQCNYYOGO-UHFFFAOYSA-N 1 2 546.693 5.605 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)N3CCOCC3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015325 554098209 /nfs/dbraw/zinc/09/82/09/554098209.db2.gz HEPQSXMZGCTAOH-UHFFFAOYSA-N 1 2 571.669 5.204 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015373 554098568 /nfs/dbraw/zinc/09/85/68/554098568.db2.gz DKIHOBMICVQYGO-AREMUKBSSA-N 1 2 585.696 5.640 50 0 KKAALO CC(C)c1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Nc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)cc1 ZINC000098015451 554099397 /nfs/dbraw/zinc/09/93/97/554099397.db2.gz GEBQQSPHCYISTL-UHFFFAOYSA-N 1 2 588.108 5.607 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NC3CCCCC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019667 554113821 /nfs/dbraw/zinc/11/38/21/554113821.db2.gz FLRKSLBYIAOLOW-UHFFFAOYSA-N 1 2 599.797 7.047 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NC3CCCCC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019667 554113825 /nfs/dbraw/zinc/11/38/25/554113825.db2.gz FLRKSLBYIAOLOW-UHFFFAOYSA-N 1 2 599.797 7.047 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000098019669 554113903 /nfs/dbraw/zinc/11/39/03/554113903.db2.gz UMGMMNNNKVJFBV-UHFFFAOYSA-N 1 2 587.786 6.904 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000098019669 554113908 /nfs/dbraw/zinc/11/39/08/554113908.db2.gz UMGMMNNNKVJFBV-UHFFFAOYSA-N 1 2 587.786 6.904 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2OC)n1 ZINC000098019858 554115011 /nfs/dbraw/zinc/11/50/11/554115011.db2.gz PFKFDAJDRHVSKT-UHFFFAOYSA-N 1 2 543.733 6.525 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2OC)n1 ZINC000098019858 554115012 /nfs/dbraw/zinc/11/50/12/554115012.db2.gz PFKFDAJDRHVSKT-UHFFFAOYSA-N 1 2 543.733 6.525 50 0 KKAALO O=C(C[C@H](c1c[nH+]c2ccc(Cl)cn21)c1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000098020055 554116152 /nfs/dbraw/zinc/11/61/52/554116152.db2.gz OADVQDAOGOARJG-QFIPXVFZSA-N 1 2 530.953 6.016 50 0 KKAALO COc1cc(NC(=O)C2=C(C)n3c([nH+]c4ccccc43)N[C@@H]2c2cccc(I)c2)c(OC)cc1Cl ZINC000098043001 554123588 /nfs/dbraw/zinc/12/35/88/554123588.db2.gz JLQQSJCRKZFQKX-XMMPIXPASA-N 1 2 600.844 6.348 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000036028328 554141406 /nfs/dbraw/zinc/14/14/06/554141406.db2.gz AUNKJKWFGKBISC-UHFFFAOYSA-N 1 2 507.679 5.183 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)N3CCCC3)cc2)[nH+]1 ZINC000036028334 554141538 /nfs/dbraw/zinc/14/15/38/554141538.db2.gz QQZHVPWNXUPWTC-UHFFFAOYSA-N 1 2 505.663 5.033 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(CC)[nH+]3)cc2)C1 ZINC000036028442 554141780 /nfs/dbraw/zinc/14/17/80/554141780.db2.gz PRYXURHLGNTYQO-QHCPKHFHSA-N 1 2 524.731 5.516 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@H]4C)cc(C(C)C)[nH+]3)c2)CC1 ZINC000036029283 554141877 /nfs/dbraw/zinc/14/18/77/554141877.db2.gz WFGLIUTUKMNZSL-OAQYLSRUSA-N 1 2 524.731 5.686 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CSc3nc4ccccc4s3)c2cc1OC ZINC000098048348 554161297 /nfs/dbraw/zinc/16/12/97/554161297.db2.gz CBYOOJRDYVBAQB-UHFFFAOYSA-N 1 2 561.685 6.201 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3cccc(C(=O)NCC(C)C)c3)[nH+]c(C)c2C)cc1OC ZINC000036064191 554163175 /nfs/dbraw/zinc/16/31/75/554163175.db2.gz BVUQVSBCCDONJM-UHFFFAOYSA-N 1 2 522.715 5.468 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3cccc(C(=O)NCC4CC4)c3)[nH+]c(C)c2C)cc1OC ZINC000036064197 554163246 /nfs/dbraw/zinc/16/32/46/554163246.db2.gz ZOUIZBJITFRBNN-UHFFFAOYSA-N 1 2 520.699 5.222 50 0 KKAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N(C)Cc3ccccc3)co2)c1 ZINC000036065721 554164901 /nfs/dbraw/zinc/16/49/01/554164901.db2.gz QBSYYQDQMGIXHC-UHFFFAOYSA-N 1 2 508.622 5.682 50 0 KKAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N(C)Cc3ccccc3)co2)c1 ZINC000036065721 554164904 /nfs/dbraw/zinc/16/49/04/554164904.db2.gz QBSYYQDQMGIXHC-UHFFFAOYSA-N 1 2 508.622 5.682 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)(C)C ZINC000036304727 554214762 /nfs/dbraw/zinc/21/47/62/554214762.db2.gz ACUHNUMCAPQDBH-RUZDIDTESA-N 1 2 503.643 6.053 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)(C)C ZINC000036304727 554214767 /nfs/dbraw/zinc/21/47/67/554214767.db2.gz ACUHNUMCAPQDBH-RUZDIDTESA-N 1 2 503.643 6.053 50 0 KKAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC[C@H]2C)cc1 ZINC000036312733 554218442 /nfs/dbraw/zinc/21/84/42/554218442.db2.gz PAQACDYAFRNQPZ-XMMPIXPASA-N 1 2 502.659 5.003 50 0 KKAALO Cc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC[C@H]2C)cc1 ZINC000036312884 554219023 /nfs/dbraw/zinc/21/90/23/554219023.db2.gz PBRJUTBOZTZLHG-XMMPIXPASA-N 1 2 517.674 5.395 50 0 KKAALO COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000037263838 554231345 /nfs/dbraw/zinc/23/13/45/554231345.db2.gz YPKHURVLYNJMHJ-UHFFFAOYSA-N 1 2 512.635 5.191 50 0 KKAALO COc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000037399123 554241446 /nfs/dbraw/zinc/24/14/46/554241446.db2.gz SXZTXHCDITZJAB-UHFFFAOYSA-N 1 2 502.665 5.553 50 0 KKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)NC(C)(C)C)CC2)cc1 ZINC000037399467 554241572 /nfs/dbraw/zinc/24/15/72/554241572.db2.gz LIDMGUGDFLOYCW-UHFFFAOYSA-N 1 2 512.079 5.504 50 0 KKAALO COc1cccc(-c2nc3sc(C)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000037400027 554241627 /nfs/dbraw/zinc/24/16/27/554241627.db2.gz WOJPHPDUSLLJLF-UHFFFAOYSA-N 1 2 514.573 5.357 50 0 KKAALO c1ccc(C2=N[C@@H](c3ccccc3)N3[C@@H](c4ccccc4)[NH2+][C@H](c4ccccc4)[C@H]2[C@H]3c2ccccc2)cc1 ZINC000100224221 554252386 /nfs/dbraw/zinc/25/23/86/554252386.db2.gz NYTHBZHYVKEOSQ-VPPIAZRMSA-N 1 2 505.665 7.891 50 0 KKAALO Cc1cccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000038139349 554260124 /nfs/dbraw/zinc/26/01/24/554260124.db2.gz DDRUBWQJEUUBQZ-UHFFFAOYSA-N 1 2 543.712 5.253 50 0 KKAALO CCCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C(C)(C)[C@H]2c2ccccc2)cc1 ZINC000039327451 554279076 /nfs/dbraw/zinc/27/90/76/554279076.db2.gz PTDUYGFCAUAXBL-JGCGQSQUSA-N 1 2 513.689 8.050 50 0 KKAALO CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5ccc(OCC[NH+]6CCOCC6)cc5sc4n3)cc2)no1 ZINC000043204002 554298030 /nfs/dbraw/zinc/29/80/30/554298030.db2.gz CVWXJKQAOSCOAB-UHFFFAOYSA-N 1 2 560.680 5.857 50 0 investigational KKAALO CC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccc(C)cc2)C[C@H]1C ZINC000054672186 554350005 /nfs/dbraw/zinc/35/00/05/554350005.db2.gz PEDMVVUASKUULA-NJHZRGNWSA-N 1 2 510.682 5.345 50 0 KKAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059523820 554405130 /nfs/dbraw/zinc/40/51/30/554405130.db2.gz KPUWQDVXZQUAMX-BKMJKUGQSA-N 1 2 623.038 5.499 50 0 KKAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000100832924 554482858 /nfs/dbraw/zinc/48/28/58/554482858.db2.gz SQXOXQDFBMILLG-JVVMDBNWSA-N 1 2 540.619 5.843 50 0 KKAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000100832924 554482860 /nfs/dbraw/zinc/48/28/60/554482860.db2.gz SQXOXQDFBMILLG-JVVMDBNWSA-N 1 2 540.619 5.843 50 0 KKAALO CCOC(=O)c1sc2nc(C[NH2+]Cc3cccc(Cl)c3)nc(NCc3cccc(Cl)c3)c2c1C ZINC000062646966 554507729 /nfs/dbraw/zinc/50/77/29/554507729.db2.gz GQUUBRKIEXJBRK-UHFFFAOYSA-N 1 2 515.466 6.385 50 0 KKAALO Cc1nn(-c2ccccc2)c2nc(Cc3ccc(C)cc3)nc(N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)c12 ZINC000100901181 554514612 /nfs/dbraw/zinc/51/46/12/554514612.db2.gz MNOHYKNUYHCCHS-UHFFFAOYSA-N 1 2 556.636 6.364 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1)=[NH+]CC2 ZINC000100947726 554536205 /nfs/dbraw/zinc/53/62/05/554536205.db2.gz SAFNCJSSGFCZFT-UHFFFAOYSA-N 1 2 551.487 6.973 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000101009145 554557194 /nfs/dbraw/zinc/55/71/94/554557194.db2.gz LGTPLPVYTOBYJN-HHHXNRCGSA-N 1 2 538.044 5.243 50 0 KKAALO Cc1ccc(C2=CSC3=NC4=C(C[N@H+](C)C/C4=C\c4ccccc4Cl)[C@@H](c4ccccc4Cl)N23)cc1 ZINC000101029106 554564652 /nfs/dbraw/zinc/56/46/52/554564652.db2.gz MVVAWOICBLAVRJ-LQSCNRDHSA-N 1 2 530.524 8.043 50 0 KKAALO Cc1ccc(C2=CSC3=NC4=C(C[N@@H+](C)C/C4=C\c4ccccc4Cl)[C@@H](c4ccccc4Cl)N23)cc1 ZINC000101029106 554564655 /nfs/dbraw/zinc/56/46/55/554564655.db2.gz MVVAWOICBLAVRJ-LQSCNRDHSA-N 1 2 530.524 8.043 50 0 KKAALO O=S(=O)(c1ccc(Br)cc1Br)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101058022 554569925 /nfs/dbraw/zinc/56/99/25/554569925.db2.gz ZFUOURVTJZMKOV-UHFFFAOYSA-N 1 2 550.316 5.308 50 0 KKAALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl ZINC000101070646 554575024 /nfs/dbraw/zinc/57/50/24/554575024.db2.gz QHONSMPLHQZFEO-PZJWPPBQSA-N 1 2 515.194 5.538 50 0 KKAALO Cc1cc(C)cc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)c3cccc(Br)c3)cs2)c1 ZINC000101098009 554585114 /nfs/dbraw/zinc/58/51/14/554585114.db2.gz AUHTWKXQLLSDON-UHFFFAOYSA-N 1 2 544.515 5.076 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)c(C)c1 ZINC000101161814 554659823 /nfs/dbraw/zinc/65/98/23/554659823.db2.gz LJQFURQLXULPBW-UHFFFAOYSA-N 1 2 550.501 6.442 50 0 KKAALO CCOc1ccc([C@@H]2[C@H](C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224414 554688371 /nfs/dbraw/zinc/68/83/71/554688371.db2.gz YOOTZAGZJPGUHK-LOYHVIPDSA-N 1 2 594.108 5.008 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101270272 554700470 /nfs/dbraw/zinc/70/04/70/554700470.db2.gz OSJCPCAADVLTLU-TVNXZVQQSA-N 1 2 549.001 6.461 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101270272 554700473 /nfs/dbraw/zinc/70/04/73/554700473.db2.gz OSJCPCAADVLTLU-TVNXZVQQSA-N 1 2 549.001 6.461 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3c(C)cccc3C)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308323 554716379 /nfs/dbraw/zinc/71/63/79/554716379.db2.gz JCPZSDPWCNGSQG-UHFFFAOYSA-N 1 2 581.702 5.543 50 0 KKAALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101320293 554728014 /nfs/dbraw/zinc/72/80/14/554728014.db2.gz NVSJXXACYANKPK-BYSIJJKSSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101320293 554728016 /nfs/dbraw/zinc/72/80/16/554728016.db2.gz NVSJXXACYANKPK-BYSIJJKSSA-N 1 2 532.427 5.316 50 0 KKAALO O=C(CSc1nc2ccccc2nc1N1CCCC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000101408230 554762863 /nfs/dbraw/zinc/76/28/63/554762863.db2.gz WPMXLHVUMOCOMB-LJAQVGFWSA-N 1 2 558.151 5.909 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101416448 554765486 /nfs/dbraw/zinc/76/54/86/554765486.db2.gz UQYLAWXZABQDHZ-RRHRGVEJSA-N 1 2 570.114 5.625 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000101477533 554782919 /nfs/dbraw/zinc/78/29/19/554782919.db2.gz KUOMEWDFHSOFOZ-MUUNZHRXSA-N 1 2 536.072 5.933 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000101510855 554792504 /nfs/dbraw/zinc/79/25/04/554792504.db2.gz NVCGLGPWDLXBHD-UHFFFAOYSA-N 1 2 597.716 5.581 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000101510860 554792570 /nfs/dbraw/zinc/79/25/70/554792570.db2.gz WCWLCJHQHJFWCU-UHFFFAOYSA-N 1 2 621.788 6.348 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1OC ZINC000101605591 554805115 /nfs/dbraw/zinc/80/51/15/554805115.db2.gz CMUMAEAOCLFUEA-NDEPHWFRSA-N 1 2 545.026 5.280 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)C1 ZINC000101619880 554808021 /nfs/dbraw/zinc/80/80/21/554808021.db2.gz WNGWVIFKRNQDFM-BHBYDHKZSA-N 1 2 568.693 5.859 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)cc1 ZINC000101619857 554808036 /nfs/dbraw/zinc/80/80/36/554808036.db2.gz AAONCESNDYNLKH-UHFFFAOYSA-N 1 2 567.064 6.621 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)C1 ZINC000101619874 554808113 /nfs/dbraw/zinc/80/81/13/554808113.db2.gz WNGWVIFKRNQDFM-FIBWVYCGSA-N 1 2 568.693 5.859 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(F)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101672157 554825860 /nfs/dbraw/zinc/82/58/60/554825860.db2.gz VYLWJTHGALUMKA-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(F)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101672157 554825862 /nfs/dbraw/zinc/82/58/62/554825862.db2.gz VYLWJTHGALUMKA-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000101672965 554826498 /nfs/dbraw/zinc/82/64/98/554826498.db2.gz ZNIIHSNEHDTJTD-UMKORLBGSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000101672965 554826500 /nfs/dbraw/zinc/82/65/00/554826500.db2.gz ZNIIHSNEHDTJTD-UMKORLBGSA-N 1 2 614.654 5.611 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)c2cccc(OC)c2)cc1 ZINC000101729438 554833267 /nfs/dbraw/zinc/83/32/67/554833267.db2.gz DVYHMVGRXUMXBM-GDLZYMKVSA-N 1 2 542.632 5.252 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)cc2=O)cc1 ZINC000101757203 554836160 /nfs/dbraw/zinc/83/61/60/554836160.db2.gz RIZVOMQMBPAINI-UHFFFAOYSA-N 1 2 608.661 6.069 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)cc2=O)cc1 ZINC000101757203 554836163 /nfs/dbraw/zinc/83/61/63/554836163.db2.gz RIZVOMQMBPAINI-UHFFFAOYSA-N 1 2 608.661 6.069 50 0 KKAALO O=C(c1cccc(OC(F)F)c1)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000101880262 554845904 /nfs/dbraw/zinc/84/59/04/554845904.db2.gz XBWSLXCBXUDTGC-UHFFFAOYSA-N 1 2 558.507 5.982 50 0 KKAALO O=C(c1cccc(OC(F)F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101877727 554845919 /nfs/dbraw/zinc/84/59/19/554845919.db2.gz SBGLMJYYKANUKN-UHFFFAOYSA-N 1 2 558.507 5.982 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)N3CCOCC3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000101952954 554853112 /nfs/dbraw/zinc/85/31/12/554853112.db2.gz DQXZDXWPUIHILL-UHFFFAOYSA-N 1 2 571.669 5.204 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102070365 554873666 /nfs/dbraw/zinc/87/36/66/554873666.db2.gz CVECDOJYIHLCJD-UHFFFAOYSA-N 1 2 567.843 8.441 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102070365 554873667 /nfs/dbraw/zinc/87/36/67/554873667.db2.gz CVECDOJYIHLCJD-UHFFFAOYSA-N 1 2 567.843 8.441 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000102070392 554873679 /nfs/dbraw/zinc/87/36/79/554873679.db2.gz UYXAJHVOWDJYRA-UHFFFAOYSA-N 1 2 617.859 8.722 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000102070392 554873682 /nfs/dbraw/zinc/87/36/82/554873682.db2.gz UYXAJHVOWDJYRA-UHFFFAOYSA-N 1 2 617.859 8.722 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000102142387 554888632 /nfs/dbraw/zinc/88/86/32/554888632.db2.gz LTXHEEFIGUDIOF-AREMUKBSSA-N 1 2 543.889 5.827 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000102144300 554889061 /nfs/dbraw/zinc/88/90/61/554889061.db2.gz XKFLZEWHPGSBIZ-MHZLTWQESA-N 1 2 547.017 6.012 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000102233734 554900916 /nfs/dbraw/zinc/90/09/16/554900916.db2.gz BDUIKXRRUUOSLZ-DEOSSOPVSA-N 1 2 579.912 5.008 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000102233734 554900917 /nfs/dbraw/zinc/90/09/17/554900917.db2.gz BDUIKXRRUUOSLZ-DEOSSOPVSA-N 1 2 579.912 5.008 50 0 KKAALO O=C(c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000102401216 554919684 /nfs/dbraw/zinc/91/96/84/554919684.db2.gz NOBPZGZFRITVPW-UHFFFAOYSA-N 1 2 544.936 6.173 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)c32)C1 ZINC000102426626 554926029 /nfs/dbraw/zinc/92/60/29/554926029.db2.gz FLFQWCDKOKJAJQ-UHFFFAOYSA-N 1 2 565.665 5.641 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)c32)C1 ZINC000102426626 554926031 /nfs/dbraw/zinc/92/60/31/554926031.db2.gz FLFQWCDKOKJAJQ-UHFFFAOYSA-N 1 2 565.665 5.641 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)[nH+]1 ZINC000102431068 554927081 /nfs/dbraw/zinc/92/70/81/554927081.db2.gz SVPKGDIZRLTMQW-UHFFFAOYSA-N 1 2 541.696 5.815 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000102434505 554927556 /nfs/dbraw/zinc/92/75/56/554927556.db2.gz SACHLSJCRCWLQK-XJYHXZFBSA-N 1 2 594.589 6.554 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000102434505 554927559 /nfs/dbraw/zinc/92/75/59/554927559.db2.gz SACHLSJCRCWLQK-XJYHXZFBSA-N 1 2 594.589 6.554 50 0 KKAALO COc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c(OC)c1 ZINC000102454830 554934323 /nfs/dbraw/zinc/93/43/23/554934323.db2.gz QXNLLCFMLSMURY-QFIPXVFZSA-N 1 2 538.648 5.909 50 0 KKAALO COc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c(OC)c1 ZINC000102454830 554934326 /nfs/dbraw/zinc/93/43/26/554934326.db2.gz QXNLLCFMLSMURY-QFIPXVFZSA-N 1 2 538.648 5.909 50 0 KKAALO C[N@H+]1CC2=C(N=C3SC=C(c4ccc(Cl)cc4)N3[C@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000102466084 554935964 /nfs/dbraw/zinc/93/59/64/554935964.db2.gz YDUNDCGRBJPQJR-FKCOHSBYSA-N 1 2 550.942 8.388 50 0 KKAALO C[N@@H+]1CC2=C(N=C3SC=C(c4ccc(Cl)cc4)N3[C@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000102466084 554935966 /nfs/dbraw/zinc/93/59/66/554935966.db2.gz YDUNDCGRBJPQJR-FKCOHSBYSA-N 1 2 550.942 8.388 50 0 KKAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@H+]1Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000102548442 554960596 /nfs/dbraw/zinc/96/05/96/554960596.db2.gz IQGGVATWGPRUEK-VPUSJEBWSA-N 1 2 539.039 5.308 50 0 KKAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@@H+]1Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000102548442 554960598 /nfs/dbraw/zinc/96/05/98/554960598.db2.gz IQGGVATWGPRUEK-VPUSJEBWSA-N 1 2 539.039 5.308 50 0 KKAALO O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591341 554973906 /nfs/dbraw/zinc/97/39/06/554973906.db2.gz DSSFLXGCXZVHPD-VWLOTQADSA-N 1 2 537.409 6.728 50 0 KKAALO Cc1ccc(F)cc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591839 554974250 /nfs/dbraw/zinc/97/42/50/554974250.db2.gz HPCBCUQSGMKSEO-AREMUKBSSA-N 1 2 534.981 6.522 50 0 KKAALO C[NH+]1CCN(C(=O)c2coc(CN(Cc3cccc(C(F)(F)F)c3)Cc3ccc(Cl)cc3Cl)n2)CC1 ZINC000102601154 554977726 /nfs/dbraw/zinc/97/77/26/554977726.db2.gz OKXDHLJVXMSVKL-UHFFFAOYSA-N 1 2 541.401 5.590 50 0 KKAALO CCOc1cc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)ccc1OC ZINC000102607684 554979862 /nfs/dbraw/zinc/97/98/62/554979862.db2.gz GKQASLDSNYBUIR-GGAORHGYSA-N 1 2 534.707 5.781 50 0 KKAALO CCOc1cc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)ccc1OC ZINC000102607684 554979864 /nfs/dbraw/zinc/97/98/64/554979864.db2.gz GKQASLDSNYBUIR-GGAORHGYSA-N 1 2 534.707 5.781 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000102620975 554986900 /nfs/dbraw/zinc/98/69/00/554986900.db2.gz LUNFIFVOUBXGQQ-AREMUKBSSA-N 1 2 541.623 6.362 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000102620975 554986904 /nfs/dbraw/zinc/98/69/04/554986904.db2.gz LUNFIFVOUBXGQQ-AREMUKBSSA-N 1 2 541.623 6.362 50 0 KKAALO O=C(NCCc1ccc2c(c1)OCO2)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102722810 555020760 /nfs/dbraw/zinc/02/07/60/555020760.db2.gz QEVXMLNERHEMKS-MUUNZHRXSA-N 1 2 590.042 5.915 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000102766298 555055269 /nfs/dbraw/zinc/05/52/69/555055269.db2.gz YCCPIQFTOOLLBA-ADTKTOCISA-N 1 2 532.427 5.316 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000102766298 555055271 /nfs/dbraw/zinc/05/52/71/555055271.db2.gz YCCPIQFTOOLLBA-ADTKTOCISA-N 1 2 532.427 5.316 50 0 KKAALO O=C(c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000102844363 555084156 /nfs/dbraw/zinc/08/41/56/555084156.db2.gz RIFISMHNYRBMEP-HKBQPEDESA-N 1 2 568.508 6.789 50 0 KKAALO Cc1c(O)ccc2c(C[NH+](Cc3ccc(-c4ccc(Cl)cc4)o3)Cc3cc(=O)oc4c(C)c(O)ccc34)cc(=O)oc12 ZINC000102851814 555086029 /nfs/dbraw/zinc/08/60/29/555086029.db2.gz NDFQJLGLPCWSLW-UHFFFAOYSA-N 1 2 584.024 7.043 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102885741 555115675 /nfs/dbraw/zinc/11/56/75/555115675.db2.gz LAUYRJVZCMFGSL-NDEPHWFRSA-N 1 2 580.512 6.681 50 0 KKAALO Cc1nn(-c2ccccc2C)c2sc(C(=O)N3CC[NH+](CCOC(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000102898050 555138247 /nfs/dbraw/zinc/13/82/47/555138247.db2.gz LYLJDVAAQAJIRC-UHFFFAOYSA-N 1 2 550.728 6.268 50 0 KKAALO COc1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102903113 555140822 /nfs/dbraw/zinc/14/08/22/555140822.db2.gz QJIBTEHKZBOEPS-AREMUKBSSA-N 1 2 548.005 6.475 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)Nc2cccc(Br)c2)=[NH+][C@@H]3c2ccc(OC)cc2)cc1 ZINC000102916452 555144164 /nfs/dbraw/zinc/14/41/64/555144164.db2.gz QLGFUTDZSHKXLU-AEEYWVOQSA-N 1 2 604.570 7.360 50 0 KKAALO CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CC[N@H+]2CC(=O)Nc2cccc(C(C)=O)c2)cc1OCC ZINC000102925725 555149927 /nfs/dbraw/zinc/14/99/27/555149927.db2.gz JBHVZVMPLKZIJJ-LJAQVGFWSA-N 1 2 574.718 6.265 50 0 KKAALO CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CC[N@@H+]2CC(=O)Nc2cccc(C(C)=O)c2)cc1OCC ZINC000102925725 555149928 /nfs/dbraw/zinc/14/99/28/555149928.db2.gz JBHVZVMPLKZIJJ-LJAQVGFWSA-N 1 2 574.718 6.265 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1coc3ccc(Cl)cc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000102926434 555150823 /nfs/dbraw/zinc/15/08/23/555150823.db2.gz QLVZVNXNFSCSIB-WJOKGBTCSA-N 1 2 570.052 7.558 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1coc3ccc(Br)cc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000102926502 555150849 /nfs/dbraw/zinc/15/08/49/555150849.db2.gz FEAIRPLKWVVECL-WJOKGBTCSA-N 1 2 614.503 7.667 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CCCCC3)cs2)cc1 ZINC000102992828 555193464 /nfs/dbraw/zinc/19/34/64/555193464.db2.gz GIEABFNRIHGMNZ-UHFFFAOYSA-N 1 2 553.772 7.439 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CCCCC3)cs2)cc1 ZINC000102992828 555193468 /nfs/dbraw/zinc/19/34/68/555193468.db2.gz GIEABFNRIHGMNZ-UHFFFAOYSA-N 1 2 553.772 7.439 50 0 KKAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026959 555216651 /nfs/dbraw/zinc/21/66/51/555216651.db2.gz VIIVUDBQGSEZPZ-VWLOTQADSA-N 1 2 591.454 6.416 50 0 KKAALO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103032435 555220167 /nfs/dbraw/zinc/22/01/67/555220167.db2.gz DUBYDPMMUWKXGY-JOCHJYFZSA-N 1 2 591.483 5.319 50 0 KKAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000103032850 555220438 /nfs/dbraw/zinc/22/04/38/555220438.db2.gz KBEWKRRPYWRVIX-SANMLTNESA-N 1 2 528.983 5.121 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033118 555220751 /nfs/dbraw/zinc/22/07/51/555220751.db2.gz ZPAUINDSONNZEV-SANMLTNESA-N 1 2 569.045 5.632 50 0 KKAALO O=C(Nc1ccc(F)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103045786 555228092 /nfs/dbraw/zinc/22/80/92/555228092.db2.gz CGSCLYSNQXKCSX-RUZDIDTESA-N 1 2 535.969 6.606 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045798 555228102 /nfs/dbraw/zinc/22/81/02/555228102.db2.gz CPQBRAGYFSITLQ-RUZDIDTESA-N 1 2 528.983 5.121 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000103075391 555254926 /nfs/dbraw/zinc/25/49/26/555254926.db2.gz IAVTUZGQNRDPEL-SANMLTNESA-N 1 2 533.065 5.061 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103075510 555255146 /nfs/dbraw/zinc/25/51/46/555255146.db2.gz PWALLOBLTXLNDP-SANMLTNESA-N 1 2 567.054 5.214 50 0 KKAALO O=C(c1ccc2snnc2c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000103075756 555255202 /nfs/dbraw/zinc/25/52/02/555255202.db2.gz GYRVNUZSSDUFCA-UHFFFAOYSA-N 1 2 550.566 5.385 50 0 KKAALO O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103085144 555263733 /nfs/dbraw/zinc/26/37/33/555263733.db2.gz XPMWQVHOMXAQFI-UHFFFAOYSA-N 1 2 574.357 6.413 50 0 KKAALO O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103091060 555269900 /nfs/dbraw/zinc/26/99/00/555269900.db2.gz OCJVCOWFTMXJPQ-UHFFFAOYSA-N 1 2 603.490 6.395 50 0 KKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(CN(CC[NH+]2CCOCC2)Cc2ccc(F)cc2F)c1 ZINC000103092693 555271618 /nfs/dbraw/zinc/27/16/18/555271618.db2.gz BLLXQIUZWRHYDK-UHFFFAOYSA-N 1 2 547.568 5.248 50 0 KKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(C[N@@H+](CCN2CCOCC2)Cc2ccc(F)cc2F)c1 ZINC000103092693 555271621 /nfs/dbraw/zinc/27/16/21/555271621.db2.gz BLLXQIUZWRHYDK-UHFFFAOYSA-N 1 2 547.568 5.248 50 0 KKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(C[N@H+](CCN2CCOCC2)Cc2ccc(F)cc2F)c1 ZINC000103092693 555271623 /nfs/dbraw/zinc/27/16/23/555271623.db2.gz BLLXQIUZWRHYDK-UHFFFAOYSA-N 1 2 547.568 5.248 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000103112851 555286177 /nfs/dbraw/zinc/28/61/77/555286177.db2.gz NOJAXIAHYRNOOI-RUZDIDTESA-N 1 2 563.503 5.044 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)c23)C1 ZINC000103116870 555288710 /nfs/dbraw/zinc/28/87/10/555288710.db2.gz RYNSEWOCCHZTIX-UHFFFAOYSA-N 1 2 583.783 5.324 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)c23)C1 ZINC000103116870 555288713 /nfs/dbraw/zinc/28/87/13/555288713.db2.gz RYNSEWOCCHZTIX-UHFFFAOYSA-N 1 2 583.783 5.324 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000103119995 555290074 /nfs/dbraw/zinc/29/00/74/555290074.db2.gz WGMHKZUOAZVTCC-UHFFFAOYSA-N 1 2 567.705 7.576 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000103119995 555290076 /nfs/dbraw/zinc/29/00/76/555290076.db2.gz WGMHKZUOAZVTCC-UHFFFAOYSA-N 1 2 567.705 7.576 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000103121402 555290512 /nfs/dbraw/zinc/29/05/12/555290512.db2.gz XJJIBSKAPNOYEX-UHFFFAOYSA-N 1 2 565.827 8.291 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000103121402 555290514 /nfs/dbraw/zinc/29/05/14/555290514.db2.gz XJJIBSKAPNOYEX-UHFFFAOYSA-N 1 2 565.827 8.291 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000103125188 555293252 /nfs/dbraw/zinc/29/32/52/555293252.db2.gz YFFNKFSGWXAYLQ-DEOSSOPVSA-N 1 2 553.483 5.406 50 0 KKAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103137517 555307660 /nfs/dbraw/zinc/30/76/60/555307660.db2.gz CLYCPKAPFBVLLC-VWLOTQADSA-N 1 2 607.016 6.642 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1cc(NS(=O)(=O)c2cccc3ccccc32)ccc1N1CCC(Cc2ccccc2)CC1 ZINC000103140683 555310257 /nfs/dbraw/zinc/31/02/57/555310257.db2.gz IPDXBXGGELKJEK-UHFFFAOYSA-N 1 2 612.796 5.162 50 0 KKAALO CSC1=[NH+][C@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000103145321 555312896 /nfs/dbraw/zinc/31/28/96/555312896.db2.gz GTFWDVYVSZMRMF-QTXHJTIISA-N 1 2 504.291 7.097 50 0 KKAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000103145581 555313342 /nfs/dbraw/zinc/31/33/42/555313342.db2.gz CXJVMGPVQYWODD-AREMUKBSSA-N 1 2 620.911 7.604 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103171083 555325327 /nfs/dbraw/zinc/32/53/27/555325327.db2.gz SYXPLZTUGBLQHM-AWCRTANDSA-N 1 2 533.068 5.332 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccccc5F)CC4)cc(CC)[nH+]3)c2)C1 ZINC000103175767 555326959 /nfs/dbraw/zinc/32/69/59/555326959.db2.gz PTPOVXXADMPOPW-VWLOTQADSA-N 1 2 591.753 5.212 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103197822 555335709 /nfs/dbraw/zinc/33/57/09/555335709.db2.gz MADNWOJEOJNULB-UHFFFAOYSA-N 1 2 558.191 8.083 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103197822 555335712 /nfs/dbraw/zinc/33/57/12/555335712.db2.gz MADNWOJEOJNULB-UHFFFAOYSA-N 1 2 558.191 8.083 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000103203797 555338561 /nfs/dbraw/zinc/33/85/61/555338561.db2.gz RXENVVXAWIJILW-UHFFFAOYSA-N 1 2 573.166 5.679 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103213913 555340611 /nfs/dbraw/zinc/34/06/11/555340611.db2.gz XDYNFJUOWQEONW-UHFFFAOYSA-N 1 2 560.698 5.846 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)Nc3c(C)cccc3C)CC2)c1 ZINC000103252269 555344207 /nfs/dbraw/zinc/34/42/07/555344207.db2.gz LPCFHLUIILTXTC-UHFFFAOYSA-N 1 2 573.741 7.260 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000103255158 555345340 /nfs/dbraw/zinc/34/53/40/555345340.db2.gz HPGXSDSSCGHWQL-UHFFFAOYSA-N 1 2 605.204 6.329 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000103255158 555345345 /nfs/dbraw/zinc/34/53/45/555345345.db2.gz HPGXSDSSCGHWQL-UHFFFAOYSA-N 1 2 605.204 6.329 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000103296840 555354732 /nfs/dbraw/zinc/35/47/32/555354732.db2.gz NWXFWENWFSKWNH-UHFFFAOYSA-N 1 2 626.867 6.974 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000103296840 555354734 /nfs/dbraw/zinc/35/47/34/555354734.db2.gz NWXFWENWFSKWNH-UHFFFAOYSA-N 1 2 626.867 6.974 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000103312181 555358059 /nfs/dbraw/zinc/35/80/59/555358059.db2.gz NVJWCKGKRXFPBN-XWSGIVAFSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000103312181 555358061 /nfs/dbraw/zinc/35/80/61/555358061.db2.gz NVJWCKGKRXFPBN-XWSGIVAFSA-N 1 2 589.091 7.111 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103359589 555364328 /nfs/dbraw/zinc/36/43/28/555364328.db2.gz NSQPNXFRFVQSAV-UHFFFAOYSA-N 1 2 547.511 6.995 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000103363108 555365215 /nfs/dbraw/zinc/36/52/15/555365215.db2.gz OEJSWBAZQUPDEZ-AREMUKBSSA-N 1 2 561.510 5.908 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000103363108 555365217 /nfs/dbraw/zinc/36/52/17/555365217.db2.gz OEJSWBAZQUPDEZ-AREMUKBSSA-N 1 2 561.510 5.908 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)c1 ZINC000103371931 555367431 /nfs/dbraw/zinc/36/74/31/555367431.db2.gz GCGIGPZIBUTBBY-FIBWVYCGSA-N 1 2 552.719 5.835 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1 ZINC000103372890 555367697 /nfs/dbraw/zinc/36/76/97/555367697.db2.gz UYLKRDQSQLHESJ-UHFFFAOYSA-N 1 2 548.662 6.391 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)C1 ZINC000103372900 555367725 /nfs/dbraw/zinc/36/77/25/555367725.db2.gz RVKZFCJKRZGJLI-UFHPHHKVSA-N 1 2 591.583 7.133 50 0 KKAALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103372994 555368075 /nfs/dbraw/zinc/36/80/75/555368075.db2.gz SMDDUIHDFLBYPJ-UHFFFAOYSA-N 1 2 581.116 7.634 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc(OC)c4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103373079 555368402 /nfs/dbraw/zinc/36/84/02/555368402.db2.gz KOILFZQOKZEJFV-UHFFFAOYSA-N 1 2 560.698 6.260 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103379915 555371473 /nfs/dbraw/zinc/37/14/73/555371473.db2.gz KTGHXEROQSUDCT-UHFFFAOYSA-N 1 2 540.664 6.226 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000103385302 555374051 /nfs/dbraw/zinc/37/40/51/555374051.db2.gz UYIONYWOVJNBSP-UHFFFAOYSA-N 1 2 544.699 6.560 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)C4CCCC4)CC3)n2c1 ZINC000103387456 555374384 /nfs/dbraw/zinc/37/43/84/555374384.db2.gz VSKYRYCIRTUJFY-UHFFFAOYSA-N 1 2 547.530 7.118 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)n3c2)c1 ZINC000103388482 555374967 /nfs/dbraw/zinc/37/49/67/555374967.db2.gz BFHMKMKSEWEDPD-UHFFFAOYSA-N 1 2 586.780 7.631 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000103390941 555376023 /nfs/dbraw/zinc/37/60/23/555376023.db2.gz IVLJTKMGFICTQS-UHFFFAOYSA-N 1 2 622.613 7.972 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000103393571 555377468 /nfs/dbraw/zinc/37/74/68/555377468.db2.gz JHSPGESTMNSLGB-DEOSSOPVSA-N 1 2 552.144 5.275 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCc3ccco3)c2)[nH+]1 ZINC000103393966 555378136 /nfs/dbraw/zinc/37/81/36/555378136.db2.gz NNDKXRUPACAVSY-UHFFFAOYSA-N 1 2 531.657 5.320 50 0 KKAALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398344 555384866 /nfs/dbraw/zinc/38/48/66/555384866.db2.gz IFJPHZGREVJPLW-UHFFFAOYSA-N 1 2 553.028 6.785 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398417 555384989 /nfs/dbraw/zinc/38/49/89/555384989.db2.gz ZLLURUQNWORTFP-UHFFFAOYSA-N 1 2 599.181 7.043 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398364 555385038 /nfs/dbraw/zinc/38/50/38/555385038.db2.gz QCYXIWLHFWDMAF-UHFFFAOYSA-N 1 2 581.063 7.360 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398439 555385249 /nfs/dbraw/zinc/38/52/49/555385249.db2.gz WSCHQLQTJXIBLT-UHFFFAOYSA-N 1 2 611.089 6.847 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103403359 555389253 /nfs/dbraw/zinc/38/92/53/555389253.db2.gz NHYBTLAVPONPSB-YWEHKCAJSA-N 1 2 594.653 6.676 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103404715 555390929 /nfs/dbraw/zinc/39/09/29/555390929.db2.gz SXUZYLUQYUQWTG-UHFFFAOYSA-N 1 2 546.671 6.034 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103407618 555393487 /nfs/dbraw/zinc/39/34/87/555393487.db2.gz KDXGAHKMOWOFBK-UHFFFAOYSA-N 1 2 566.727 5.882 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103408720 555394672 /nfs/dbraw/zinc/39/46/72/555394672.db2.gz YJQOLUHTIIRHBO-UHFFFAOYSA-N 1 2 595.143 6.581 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)c1 ZINC000103410177 555396012 /nfs/dbraw/zinc/39/60/12/555396012.db2.gz ZQRHOQKBBLEHPK-UHFFFAOYSA-N 1 2 568.643 7.262 50 0 KKAALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103410294 555396580 /nfs/dbraw/zinc/39/65/80/555396580.db2.gz TWYTXVMLGKTFRQ-UHFFFAOYSA-N 1 2 546.671 6.980 50 0 KKAALO CCc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000103415057 555397434 /nfs/dbraw/zinc/39/74/34/555397434.db2.gz XFZOLUAZIJHKPX-MHZLTWQESA-N 1 2 532.628 5.380 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103418838 555398657 /nfs/dbraw/zinc/39/86/57/555398657.db2.gz CYYHGKUMIAZIBH-UHFFFAOYSA-N 1 2 534.635 6.164 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)[C@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103418804 555398771 /nfs/dbraw/zinc/39/87/71/555398771.db2.gz NZPCZWQXDGFPJR-LITSAYRRSA-N 1 2 570.709 6.056 50 0 KKAALO CCOc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(OC)cc3)c3ccccc23)cc1 ZINC000103419219 555399578 /nfs/dbraw/zinc/39/95/78/555399578.db2.gz XSFVZNSYOKUMSN-PMERELPUSA-N 1 2 541.692 5.067 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1 ZINC000103420693 555401104 /nfs/dbraw/zinc/40/11/04/555401104.db2.gz APSTUEMWAZHFFZ-PGUFJCEWSA-N 1 2 587.764 6.547 50 0 KKAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103424785 555405153 /nfs/dbraw/zinc/40/51/53/555405153.db2.gz DEZNOERJQWFODX-UHFFFAOYSA-N 1 2 566.727 5.800 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cccc4cccnc43)CC2)c1 ZINC000103428537 555411057 /nfs/dbraw/zinc/41/10/57/555411057.db2.gz IXHJTDTVPKRMRB-UHFFFAOYSA-N 1 2 603.748 6.040 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc(OC)c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103434639 555417107 /nfs/dbraw/zinc/41/71/07/555417107.db2.gz HYWVNWIWCFCRJI-UHFFFAOYSA-N 1 2 546.671 5.952 50 0 KKAALO Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000103436664 555418284 /nfs/dbraw/zinc/41/82/84/555418284.db2.gz XXWVDHSPOWXXTF-MHZLTWQESA-N 1 2 532.628 5.435 50 0 KKAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000103439629 555419441 /nfs/dbraw/zinc/41/94/41/555419441.db2.gz SKGZEUXOLFRFNY-UHFFFAOYSA-N 1 2 534.031 6.007 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000103525108 555427814 /nfs/dbraw/zinc/42/78/14/555427814.db2.gz YXXNPRGUKZSGPT-SOOJPDKZSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000103525108 555427819 /nfs/dbraw/zinc/42/78/19/555427819.db2.gz YXXNPRGUKZSGPT-SOOJPDKZSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103530172 555430347 /nfs/dbraw/zinc/43/03/47/555430347.db2.gz ZMFOJBQXCKGMBF-XMFJDCMESA-N 1 2 584.628 5.602 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103530172 555430348 /nfs/dbraw/zinc/43/03/48/555430348.db2.gz ZMFOJBQXCKGMBF-XMFJDCMESA-N 1 2 584.628 5.602 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000103532255 555432572 /nfs/dbraw/zinc/43/25/72/555432572.db2.gz VQMOERTXMVWXOG-XDZXDJIYSA-N 1 2 528.008 5.120 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000103532255 555432576 /nfs/dbraw/zinc/43/25/76/555432576.db2.gz VQMOERTXMVWXOG-XDZXDJIYSA-N 1 2 528.008 5.120 50 0 KKAALO Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5C[C@H](C)C[C@@H](C)C5)cc(C)c4c3)C[C@H]2C)cc1 ZINC000103601217 555454414 /nfs/dbraw/zinc/45/44/14/555454414.db2.gz IZBPIFGXLDPJGZ-DGWZTRNLSA-N 1 2 541.740 5.790 50 0 KKAALO CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S@](=O)Cc4c[nH+]cn4CCC)cc2)CCCN3CC(C)C)cc1 ZINC000150345354 562843190 /nfs/dbraw/zinc/84/31/90/562843190.db2.gz PNDKCRDVVKJPKG-DPDRHGIRSA-N 1 2 696.958 8.742 50 0 investigational KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101001908 571361215 /nfs/dbraw/zinc/36/12/15/571361215.db2.gz OTNBBUSVSKOYAD-CKHSQSCFSA-N 1 2 506.602 5.409 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101001908 571361216 /nfs/dbraw/zinc/36/12/16/571361216.db2.gz OTNBBUSVSKOYAD-CKHSQSCFSA-N 1 2 506.602 5.409 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288059 571361568 /nfs/dbraw/zinc/36/15/68/571361568.db2.gz HMSACZQRUSJPKE-JWXXLELASA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288059 571361569 /nfs/dbraw/zinc/36/15/69/571361569.db2.gz HMSACZQRUSJPKE-JWXXLELASA-N 1 2 598.655 6.186 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000105060007 571390584 /nfs/dbraw/zinc/39/05/84/571390584.db2.gz BECWFXCELFQDSZ-WGDIFIGCSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000105060007 571390586 /nfs/dbraw/zinc/39/05/86/571390586.db2.gz BECWFXCELFQDSZ-WGDIFIGCSA-N 1 2 561.510 5.906 50 0 KKAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OCc1ccccc1 ZINC000106431488 571412640 /nfs/dbraw/zinc/41/26/40/571412640.db2.gz PWHSZBQQRYLWQP-MGBGTMOVSA-N 1 2 621.753 6.387 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1 ZINC000150406809 571480062 /nfs/dbraw/zinc/48/00/62/571480062.db2.gz ANAAHRJWFLKIQC-UHFFFAOYSA-N 1 2 635.086 7.072 50 0 KKAALO COc1c(I)cc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccccc2)cc1I ZINC000150415884 571485630 /nfs/dbraw/zinc/48/56/30/571485630.db2.gz QUHIEZKWGRIZLE-JOCHJYFZSA-N 1 2 662.269 6.291 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2c1 ZINC000150418598 571486657 /nfs/dbraw/zinc/48/66/57/571486657.db2.gz LSUARCASLUOVHW-UHFFFAOYSA-N 1 2 659.561 7.809 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2c(I)cc(I)cc2I)n1Cc1ccccc1)[NH+](C)C ZINC000150469123 571508609 /nfs/dbraw/zinc/50/86/09/571508609.db2.gz XMQHRGUSJPZRJP-ZDUSSCGKSA-N 1 2 773.220 5.494 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2c(I)cc(I)cc2I)n1-c1ccc(F)cc1)[NH+](C)C ZINC000150469134 571508617 /nfs/dbraw/zinc/50/86/17/571508617.db2.gz RDTLMFXFMRLLTA-NSHDSACASA-N 1 2 777.183 5.574 50 0 KKAALO CC[C@@H](c1nnc(SCC(=O)Nc2c(I)cc(I)cc2I)n1Cc1ccccc1)[NH+](C)C ZINC000150539826 571520475 /nfs/dbraw/zinc/52/04/75/571520475.db2.gz OLGOSANKWRWDHA-SFHVURJKSA-N 1 2 787.247 5.884 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000150653637 571526125 /nfs/dbraw/zinc/52/61/25/571526125.db2.gz QVRLQXVWKOHCJQ-PUVPBFTGSA-N 1 2 656.824 5.034 50 0 biogenic KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263584970 572115946 /nfs/dbraw/zinc/11/59/46/572115946.db2.gz CMVANRIWUDLNGC-LJAQVGFWSA-N 1 2 659.732 5.255 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263584970 572115950 /nfs/dbraw/zinc/11/59/50/572115950.db2.gz CMVANRIWUDLNGC-LJAQVGFWSA-N 1 2 659.732 5.255 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263586754 572124787 /nfs/dbraw/zinc/12/47/87/572124787.db2.gz XPRQINNUXKBVMF-DLLPINGYSA-N 1 2 613.715 5.123 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229601433 572155139 /nfs/dbraw/zinc/15/51/39/572155139.db2.gz NWLVKPXMVABOBZ-URURZURFSA-N 1 2 623.536 7.762 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229601433 572155142 /nfs/dbraw/zinc/15/51/42/572155142.db2.gz NWLVKPXMVABOBZ-URURZURFSA-N 1 2 623.536 7.762 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000229623648 572157863 /nfs/dbraw/zinc/15/78/63/572157863.db2.gz ZUEMIEDFYRIAHR-CRKZPIATSA-N 1 2 576.878 5.426 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000229623648 572157866 /nfs/dbraw/zinc/15/78/66/572157866.db2.gz ZUEMIEDFYRIAHR-CRKZPIATSA-N 1 2 576.878 5.426 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229622348 572157873 /nfs/dbraw/zinc/15/78/73/572157873.db2.gz VEKHKYBLKOUQSN-NIKYWZLZSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229622348 572157879 /nfs/dbraw/zinc/15/78/79/572157879.db2.gz VEKHKYBLKOUQSN-NIKYWZLZSA-N 1 2 595.482 6.984 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229635226 572158100 /nfs/dbraw/zinc/15/81/00/572158100.db2.gz GVRBTXXOBMXJLS-CPJIJYJCSA-N 1 2 623.492 6.900 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229635226 572158102 /nfs/dbraw/zinc/15/81/02/572158102.db2.gz GVRBTXXOBMXJLS-CPJIJYJCSA-N 1 2 623.492 6.900 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229640396 572158330 /nfs/dbraw/zinc/15/83/30/572158330.db2.gz NEYJUINPJFJKDW-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229640396 572158334 /nfs/dbraw/zinc/15/83/34/572158334.db2.gz NEYJUINPJFJKDW-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229689384 572159547 /nfs/dbraw/zinc/15/95/47/572159547.db2.gz RKZMISDPZMQPAD-GYPIRZFJSA-N 1 2 531.011 6.322 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229689384 572159549 /nfs/dbraw/zinc/15/95/49/572159549.db2.gz RKZMISDPZMQPAD-GYPIRZFJSA-N 1 2 531.011 6.322 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000230002444 572177938 /nfs/dbraw/zinc/17/79/38/572177938.db2.gz KOWNEUAZNSISRI-WWYHPTGPSA-N 1 2 584.672 6.464 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000230002444 572177941 /nfs/dbraw/zinc/17/79/41/572177941.db2.gz KOWNEUAZNSISRI-WWYHPTGPSA-N 1 2 584.672 6.464 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247754182 572244734 /nfs/dbraw/zinc/24/47/34/572244734.db2.gz VLGFCPJTZUAQFW-YCAMKHIRSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247754182 572244736 /nfs/dbraw/zinc/24/47/36/572244736.db2.gz VLGFCPJTZUAQFW-YCAMKHIRSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247847123 572245970 /nfs/dbraw/zinc/24/59/70/572245970.db2.gz HHXFUJSDCGISHF-ORZOQEKHSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247847123 572245971 /nfs/dbraw/zinc/24/59/71/572245971.db2.gz HHXFUJSDCGISHF-ORZOQEKHSA-N 1 2 576.450 5.826 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248118092 572254011 /nfs/dbraw/zinc/25/40/11/572254011.db2.gz CMEIZLIFTLDCFX-FUABUCQOSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248118092 572254013 /nfs/dbraw/zinc/25/40/13/572254013.db2.gz CMEIZLIFTLDCFX-FUABUCQOSA-N 1 2 561.037 6.330 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248120321 572254067 /nfs/dbraw/zinc/25/40/67/572254067.db2.gz DONVODVJWMZPAL-HXLKRRFRSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248120321 572254069 /nfs/dbraw/zinc/25/40/69/572254069.db2.gz DONVODVJWMZPAL-HXLKRRFRSA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000248132731 572254776 /nfs/dbraw/zinc/25/47/76/572254776.db2.gz BJBLNPCNODJRDX-JXFTZBDYSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000248132731 572254777 /nfs/dbraw/zinc/25/47/77/572254777.db2.gz BJBLNPCNODJRDX-JXFTZBDYSA-N 1 2 558.609 6.124 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248134917 572254908 /nfs/dbraw/zinc/25/49/08/572254908.db2.gz MMXUILCWEYLKHK-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248134917 572254909 /nfs/dbraw/zinc/25/49/09/572254909.db2.gz MMXUILCWEYLKHK-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248136418 572254912 /nfs/dbraw/zinc/25/49/12/572254912.db2.gz NEYJUINPJFJKDW-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248136418 572254913 /nfs/dbraw/zinc/25/49/13/572254913.db2.gz NEYJUINPJFJKDW-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000248136477 572254939 /nfs/dbraw/zinc/25/49/39/572254939.db2.gz NHYKODDUGWTYEY-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000248136477 572254940 /nfs/dbraw/zinc/25/49/40/572254940.db2.gz NHYKODDUGWTYEY-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248145131 572255436 /nfs/dbraw/zinc/25/54/36/572255436.db2.gz SDMNBEJABAUBGL-JXFTZBDYSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248145131 572255438 /nfs/dbraw/zinc/25/54/38/572255438.db2.gz SDMNBEJABAUBGL-JXFTZBDYSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248149545 572255548 /nfs/dbraw/zinc/25/55/48/572255548.db2.gz VEKHKYBLKOUQSN-FUABUCQOSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248149545 572255551 /nfs/dbraw/zinc/25/55/51/572255551.db2.gz VEKHKYBLKOUQSN-FUABUCQOSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248150830 572255675 /nfs/dbraw/zinc/25/56/75/572255675.db2.gz VYLWJTHGALUMKA-ZGFYEYRMSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248150830 572255676 /nfs/dbraw/zinc/25/56/76/572255676.db2.gz VYLWJTHGALUMKA-ZGFYEYRMSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248153466 572255732 /nfs/dbraw/zinc/25/57/32/572255732.db2.gz XTCJKEOGQONHSE-NLCLVCPQSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248153466 572255734 /nfs/dbraw/zinc/25/57/34/572255734.db2.gz XTCJKEOGQONHSE-NLCLVCPQSA-N 1 2 556.618 5.686 50 0 KKAALO CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248195098 572256512 /nfs/dbraw/zinc/25/65/12/572256512.db2.gz ONYGOYDHSJNGAY-MXMCVKMKSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248195098 572256514 /nfs/dbraw/zinc/25/65/14/572256514.db2.gz ONYGOYDHSJNGAY-MXMCVKMKSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248195098 572256516 /nfs/dbraw/zinc/25/65/16/572256516.db2.gz ONYGOYDHSJNGAY-MXMCVKMKSA-N 1 2 572.730 7.463 50 0 KKAALO CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248195098 572256517 /nfs/dbraw/zinc/25/65/17/572256517.db2.gz ONYGOYDHSJNGAY-MXMCVKMKSA-N 1 2 572.730 7.463 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253376302 572282284 /nfs/dbraw/zinc/28/22/84/572282284.db2.gz SSAXPXLTMOAPIU-CPONHVLOSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253376302 572282285 /nfs/dbraw/zinc/28/22/85/572282285.db2.gz SSAXPXLTMOAPIU-CPONHVLOSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253486867 572290010 /nfs/dbraw/zinc/29/00/10/572290010.db2.gz AHKXIQGCXFDYPT-VVSWPOJLSA-N 1 2 527.834 7.662 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000253487898 572291011 /nfs/dbraw/zinc/29/10/11/572291011.db2.gz SVSCQAOVTQLVFU-WZJLIZBTSA-N 1 2 576.652 6.688 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000253487898 572291012 /nfs/dbraw/zinc/29/10/12/572291012.db2.gz SVSCQAOVTQLVFU-WZJLIZBTSA-N 1 2 576.652 6.688 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253488130 572291306 /nfs/dbraw/zinc/29/13/06/572291306.db2.gz XSWDFWVEFIXRBE-ZGFYEYRMSA-N 1 2 633.498 6.356 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253488130 572291307 /nfs/dbraw/zinc/29/13/07/572291307.db2.gz XSWDFWVEFIXRBE-ZGFYEYRMSA-N 1 2 633.498 6.356 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000253488208 572291443 /nfs/dbraw/zinc/29/14/43/572291443.db2.gz ZNIIHSNEHDTJTD-ZPULPCPSSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000253488208 572291444 /nfs/dbraw/zinc/29/14/44/572291444.db2.gz ZNIIHSNEHDTJTD-ZPULPCPSSA-N 1 2 614.654 5.611 50 0 KKAALO c1cc(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)n(-c2nccs2)c1 ZINC000101187505 1069780520 /nfs/dbraw/zinc/78/05/20/1069780520.db2.gz IANMQPVIZVJOGT-QHCPKHFHSA-N 1 2 529.687 6.378 50 0 KKAALO c1cc(C[N@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)n(-c2nccs2)c1 ZINC000101187505 1069780532 /nfs/dbraw/zinc/78/05/32/1069780532.db2.gz IANMQPVIZVJOGT-QHCPKHFHSA-N 1 2 529.687 6.378 50 0 KKAALO CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000409414798 1069811542 /nfs/dbraw/zinc/81/15/42/1069811542.db2.gz ORCSDDXRZCRAIF-JHILVTAESA-N 1 2 627.742 5.513 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000248270230 1069850848 /nfs/dbraw/zinc/85/08/48/1069850848.db2.gz PVORPPZFOCAFCM-RQJGXFNESA-N 1 2 511.021 6.054 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000248270230 1069850876 /nfs/dbraw/zinc/85/08/76/1069850876.db2.gz PVORPPZFOCAFCM-RQJGXFNESA-N 1 2 511.021 6.054 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1C(=C(O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000248270230 1069850904 /nfs/dbraw/zinc/85/09/04/1069850904.db2.gz PVORPPZFOCAFCM-RQJGXFNESA-N 1 2 511.021 6.054 50 0 KKAALO O=C(c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096022309 1069864102 /nfs/dbraw/zinc/86/41/02/1069864102.db2.gz FUQRERNYHHNTLJ-XFXZXTDPSA-N 1 2 509.653 7.040 50 0 KKAALO CCOC(=O)N1CC[NH+](Cc2cccc(OC3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)c2)CC1 ZINC000019741200 1070952356 /nfs/dbraw/zinc/95/23/56/1070952356.db2.gz RTHDJNJWJBDPJJ-UHFFFAOYSA-N 1 2 527.665 5.311 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000101671349 1070959662 /nfs/dbraw/zinc/95/96/62/1070959662.db2.gz WPGGYJUEXCAPOP-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000101671349 1070959671 /nfs/dbraw/zinc/95/96/71/1070959671.db2.gz WPGGYJUEXCAPOP-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)cc1 ZINC000150516639 1071173403 /nfs/dbraw/zinc/17/34/03/1071173403.db2.gz PZWQTZSPBGLBNF-UUWRZZSWSA-N 1 2 697.074 7.277 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@H]4CCCO4)c2)OCC[N@H+](Cc2ccoc2)C3)c(Cl)c1 ZINC000055165793 1071180539 /nfs/dbraw/zinc/18/05/39/1071180539.db2.gz IGMVJYTWNGJBHO-HXUWFJFHSA-N 1 2 508.924 5.966 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@H]4CCCO4)c2)OCC[N@@H+](Cc2ccoc2)C3)c(Cl)c1 ZINC000055165793 1071180543 /nfs/dbraw/zinc/18/05/43/1071180543.db2.gz IGMVJYTWNGJBHO-HXUWFJFHSA-N 1 2 508.924 5.966 50 0 KKAALO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@@H+]3Cc3ccc4c(c3)OCCO4)ccc2s1 ZINC000011910742 1071236892 /nfs/dbraw/zinc/23/68/92/1071236892.db2.gz GGDREMNLGQEERA-IRLDBZIGSA-N 1 2 518.664 5.145 50 0 KKAALO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@H+]3Cc3ccc4c(c3)OCCO4)ccc2s1 ZINC000011910742 1071236903 /nfs/dbraw/zinc/23/69/03/1071236903.db2.gz GGDREMNLGQEERA-IRLDBZIGSA-N 1 2 518.664 5.145 50 0 KKAALO COc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1 ZINC000000694654 551528094 /nfs/dbraw/zinc/52/80/94/551528094.db2.gz SESIIMKQEDTEGV-UHFFFAOYSA-N 1 2 581.561 6.475 50 0 KKAALO COc1ccc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)cc1 ZINC000000700512 551529191 /nfs/dbraw/zinc/52/91/91/551529191.db2.gz NDFPYBIWDFNTAP-UHFFFAOYSA-N 1 2 545.705 6.283 50 0 KKAALO COc1ccc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)cc1 ZINC000000700512 551529194 /nfs/dbraw/zinc/52/91/94/551529194.db2.gz NDFPYBIWDFNTAP-UHFFFAOYSA-N 1 2 545.705 6.283 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1c(Br)cc(Br)cc1Br ZINC000001278083 551636067 /nfs/dbraw/zinc/63/60/67/551636067.db2.gz FXYAKFHPWAHRDT-UHFFFAOYSA-N 1 2 598.118 5.834 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2cc1OC ZINC000001440298 551672814 /nfs/dbraw/zinc/67/28/14/551672814.db2.gz ZFJNNOXCZJWWNC-UHFFFAOYSA-N 1 2 562.622 6.343 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)COc3ccc(Cl)cc3)c2cc1OC ZINC000002091550 551758911 /nfs/dbraw/zinc/75/89/11/551758911.db2.gz RPTYGFOCLSKSEU-UHFFFAOYSA-N 1 2 522.985 5.531 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cccc4ccccc43)c2cc1OC ZINC000002099553 551762068 /nfs/dbraw/zinc/76/20/68/551762068.db2.gz LMZWQZXRQHSOPP-UHFFFAOYSA-N 1 2 508.574 6.266 50 0 biogenic KKAALO COc1ccc(Br)cc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1F)N1NC=NC1=[NH+]2 ZINC000002246500 551799840 /nfs/dbraw/zinc/79/98/40/551799840.db2.gz AHHAEFZVLADZFX-DNQXCXABSA-N 1 2 505.347 5.401 50 0 KKAALO COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000002713691 552161117 /nfs/dbraw/zinc/16/11/17/552161117.db2.gz BJVOSUBFWWSLON-UHFFFAOYSA-N 1 2 508.043 5.052 50 0 KKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1OC ZINC000002714516 552161252 /nfs/dbraw/zinc/16/12/52/552161252.db2.gz LUXBNICWEHICQG-UHFFFAOYSA-N 1 2 501.384 6.611 50 0 KKAALO Cc1c(C(=O)Nc2ccc(Br)cc2C)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911874 552214900 /nfs/dbraw/zinc/21/49/00/552214900.db2.gz UJXNCFCIINIODB-UHFFFAOYSA-N 1 2 537.487 5.353 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2)c1ccccc1 ZINC000002912809 552215335 /nfs/dbraw/zinc/21/53/35/552215335.db2.gz OKJBWGOKSYZCFV-UHFFFAOYSA-N 1 2 584.185 8.078 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2)c1ccccc1 ZINC000002912809 552215337 /nfs/dbraw/zinc/21/53/37/552215337.db2.gz OKJBWGOKSYZCFV-UHFFFAOYSA-N 1 2 584.185 8.078 50 0 KKAALO CC[C@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)Nc1cccc(OC)c1 ZINC000002969344 552242661 /nfs/dbraw/zinc/24/26/61/552242661.db2.gz XWIMKFALSJILEB-SANMLTNESA-N 1 2 551.676 5.696 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C(C)C)cc3)n2n1 ZINC000002969341 552242748 /nfs/dbraw/zinc/24/27/48/552242748.db2.gz UWPJQCLCUVYKLJ-UHFFFAOYSA-N 1 2 535.677 6.033 50 0 KKAALO CCN(C(=O)CSc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)c1cccc(C)c1 ZINC000002969307 552242775 /nfs/dbraw/zinc/24/27/75/552242775.db2.gz OOAJRGCLYFALHX-UHFFFAOYSA-N 1 2 535.677 5.632 50 0 KKAALO CCc1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3c3nc(CCn4c(C)[nH+]c5ccccc54)nn32)cc1 ZINC000002969609 552243087 /nfs/dbraw/zinc/24/30/87/552243087.db2.gz NGAXMFOFVWPYBL-MHZLTWQESA-N 1 2 549.704 6.250 50 0 KKAALO COc1cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc(OC)c1OC ZINC000002974742 552246741 /nfs/dbraw/zinc/24/67/41/552246741.db2.gz AFWGKCSZASCTCB-UHFFFAOYSA-N 1 2 500.986 6.819 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 ZINC000003039985 552272826 /nfs/dbraw/zinc/27/28/26/552272826.db2.gz CJYHVBADOQSZLF-UHFFFAOYSA-N 1 2 504.099 7.466 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 ZINC000003039985 552272829 /nfs/dbraw/zinc/27/28/29/552272829.db2.gz CJYHVBADOQSZLF-UHFFFAOYSA-N 1 2 504.099 7.466 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000003061955 552282949 /nfs/dbraw/zinc/28/29/49/552282949.db2.gz TYQCKSXUCUEINK-LDLOPFEMSA-N 1 2 557.075 5.025 50 0 KKAALO COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(OCc3ccccc3)c(Br)c1)[N@H+](C)C2 ZINC000003124379 552291381 /nfs/dbraw/zinc/29/13/81/552291381.db2.gz JBLPNJBYJIKQKZ-NDEPHWFRSA-N 1 2 544.489 7.345 50 0 KKAALO COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(OCc3ccccc3)c(Br)c1)[N@@H+](C)C2 ZINC000003124379 552291384 /nfs/dbraw/zinc/29/13/84/552291384.db2.gz JBLPNJBYJIKQKZ-NDEPHWFRSA-N 1 2 544.489 7.345 50 0 KKAALO COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1O ZINC000003289905 552339807 /nfs/dbraw/zinc/33/98/07/552339807.db2.gz RWCWMFXDQWWLDF-SSEXGKCCSA-N 1 2 513.601 6.512 50 0 KKAALO COC(=O)c1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1 ZINC000003289986 552340102 /nfs/dbraw/zinc/34/01/02/552340102.db2.gz BGIFRZNMGXVDEN-PMERELPUSA-N 1 2 525.612 6.585 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003301591 552346488 /nfs/dbraw/zinc/34/64/88/552346488.db2.gz HGGIUIVWEIXGBH-QGZVFWFLSA-N 1 2 571.493 5.430 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003301591 552346492 /nfs/dbraw/zinc/34/64/92/552346492.db2.gz HGGIUIVWEIXGBH-QGZVFWFLSA-N 1 2 571.493 5.430 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc21 ZINC000003354373 552368203 /nfs/dbraw/zinc/36/82/03/552368203.db2.gz ZGFBULOOCGVMQB-UHFFFAOYSA-N 1 2 579.940 8.129 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc21 ZINC000003354373 552368205 /nfs/dbraw/zinc/36/82/05/552368205.db2.gz ZGFBULOOCGVMQB-UHFFFAOYSA-N 1 2 579.940 8.129 50 0 KKAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)C[N@H+](C)CCOc1ccccc1 ZINC000003417760 552383117 /nfs/dbraw/zinc/38/31/17/552383117.db2.gz OYJKEWHBMSSXEZ-UHFFFAOYSA-N 1 2 507.439 5.848 50 0 KKAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)C[N@@H+](C)CCOc1ccccc1 ZINC000003417760 552383120 /nfs/dbraw/zinc/38/31/20/552383120.db2.gz OYJKEWHBMSSXEZ-UHFFFAOYSA-N 1 2 507.439 5.848 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003452542 552389146 /nfs/dbraw/zinc/38/91/46/552389146.db2.gz QHIYRDBAALREAS-HNNXBMFYSA-N 1 2 563.022 5.599 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003452542 552389147 /nfs/dbraw/zinc/38/91/47/552389147.db2.gz QHIYRDBAALREAS-HNNXBMFYSA-N 1 2 563.022 5.599 50 0 KKAALO O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000003486787 552390319 /nfs/dbraw/zinc/39/03/19/552390319.db2.gz CEFNRLMWMYECGH-UHFFFAOYSA-N 1 2 556.622 6.026 50 0 KKAALO O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000003486787 552390321 /nfs/dbraw/zinc/39/03/21/552390321.db2.gz CEFNRLMWMYECGH-UHFFFAOYSA-N 1 2 556.622 6.026 50 0 KKAALO CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCC[N@H+](CC)c2cccc(C)c2)cc1 ZINC000003619923 552393165 /nfs/dbraw/zinc/39/31/65/552393165.db2.gz MWWLRFLKUZMCNQ-LJAQVGFWSA-N 1 2 581.511 5.386 50 0 KKAALO CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCC[N@@H+](CC)c2cccc(C)c2)cc1 ZINC000003619923 552393168 /nfs/dbraw/zinc/39/31/68/552393168.db2.gz MWWLRFLKUZMCNQ-LJAQVGFWSA-N 1 2 581.511 5.386 50 0 KKAALO COc1ccc([C@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661434 552407388 /nfs/dbraw/zinc/40/73/88/552407388.db2.gz LPENJPSCQRYZJO-JSOSNVBQSA-N 1 2 550.634 5.059 50 0 KKAALO COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661435 552407420 /nfs/dbraw/zinc/40/74/20/552407420.db2.gz LPENJPSCQRYZJO-FIRIVFDPSA-N 1 2 550.634 5.059 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000004760296 552477474 /nfs/dbraw/zinc/47/74/74/552477474.db2.gz MPAREKZFMHDPLG-RRPNLBNLSA-N 1 2 521.683 5.017 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000004760296 552477477 /nfs/dbraw/zinc/47/74/77/552477477.db2.gz MPAREKZFMHDPLG-RRPNLBNLSA-N 1 2 521.683 5.017 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000004766892 552480948 /nfs/dbraw/zinc/48/09/48/552480948.db2.gz GVYFOQZZSSNXER-LOYHVIPDSA-N 1 2 561.748 5.677 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000004766892 552480950 /nfs/dbraw/zinc/48/09/50/552480950.db2.gz GVYFOQZZSSNXER-LOYHVIPDSA-N 1 2 561.748 5.677 50 0 KKAALO CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000006166901 552557802 /nfs/dbraw/zinc/55/78/02/552557802.db2.gz IMMXZQSCLXQYOG-UHFFFAOYSA-N 1 2 595.614 7.825 50 0 KKAALO CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000006166924 552557820 /nfs/dbraw/zinc/55/78/20/552557820.db2.gz DZNTVEKSHNJODM-UHFFFAOYSA-N 1 2 616.032 8.170 50 0 KKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cncc(Br)c3)cc12 ZINC000008590594 553082020 /nfs/dbraw/zinc/08/20/20/553082020.db2.gz GBVNJYYGQQJMPW-UHFFFAOYSA-N 1 2 501.306 6.715 50 0 KKAALO CC[N@H+](CCCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000008596370 553090356 /nfs/dbraw/zinc/09/03/56/553090356.db2.gz BZFAGWNAQHGYTN-UHFFFAOYSA-N 1 2 544.055 5.186 50 0 aggregator KKAALO CC[N@@H+](CCCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000008596370 553090358 /nfs/dbraw/zinc/09/03/58/553090358.db2.gz BZFAGWNAQHGYTN-UHFFFAOYSA-N 1 2 544.055 5.186 50 0 aggregator KKAALO CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1[C@@H](CC)[NH+](C)C ZINC000008685398 553114222 /nfs/dbraw/zinc/11/42/22/553114222.db2.gz AQHSRSGIMWHUPH-MRXNPFEDSA-N 1 2 511.536 5.859 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)CSc4[nH+]cnc5c4cnn5-c4ccccc4)cc3)sc2c1 ZINC000009307333 553237009 /nfs/dbraw/zinc/23/70/09/553237009.db2.gz FWYPCOCEMQJSPL-UHFFFAOYSA-N 1 2 508.632 6.131 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407141 553256585 /nfs/dbraw/zinc/25/65/85/553256585.db2.gz DXAUVHYAJYZVOU-VSGBNLITSA-N 1 2 503.712 6.026 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407141 553256586 /nfs/dbraw/zinc/25/65/86/553256586.db2.gz DXAUVHYAJYZVOU-VSGBNLITSA-N 1 2 503.712 6.026 50 0 KKAALO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccc(Cl)cc1 ZINC000012246226 553355014 /nfs/dbraw/zinc/35/50/14/553355014.db2.gz LSFUGMLNMAROPZ-QPPBQGQZSA-N 1 2 507.059 5.277 50 0 KKAALO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc(Cl)cc1 ZINC000012246226 553355017 /nfs/dbraw/zinc/35/50/17/553355017.db2.gz LSFUGMLNMAROPZ-QPPBQGQZSA-N 1 2 507.059 5.277 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2Cl)c(OC)cc1Cl ZINC000012416681 553365068 /nfs/dbraw/zinc/36/50/68/553365068.db2.gz VMSLNHQZLNXELT-DEOSSOPVSA-N 1 2 509.393 6.288 50 0 KKAALO C[N@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)Cc1ccc(Br)cc1 ZINC000012529009 553384768 /nfs/dbraw/zinc/38/47/68/553384768.db2.gz IPPACPBTOAMJFO-MUUNZHRXSA-N 1 2 512.451 6.412 50 0 KKAALO C[N@@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)Cc1ccc(Br)cc1 ZINC000012529009 553384770 /nfs/dbraw/zinc/38/47/70/553384770.db2.gz IPPACPBTOAMJFO-MUUNZHRXSA-N 1 2 512.451 6.412 50 0 KKAALO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000012549733 553392707 /nfs/dbraw/zinc/39/27/07/553392707.db2.gz TVRKWRKTIXKGPC-JLPGSUDCSA-N 1 2 523.420 5.736 50 0 KKAALO COc1ccc(-c2nn(C[NH+](Cc3ccccc3)Cc3ccccc3)c(=S)n2C[C@H]2CCCO2)cc1 ZINC000012621313 553403692 /nfs/dbraw/zinc/40/36/92/553403692.db2.gz IHLYJCNCKCYQJD-HHHXNRCGSA-N 1 2 500.668 5.929 50 0 KKAALO CC(C)=CCC[C@H](C)CCSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1C[NH+]1CCN(c2c(C)cccc2C)CC1 ZINC000012955454 553429513 /nfs/dbraw/zinc/42/95/13/553429513.db2.gz VZLNONALOXPIDN-MIAXLKPRSA-N 1 2 588.818 6.857 50 0 KKAALO Cc1ccc2[nH+]c(COC(=O)CCc3nc4cc(C(F)(F)F)ccc4n(Cc4ccccc4)c3=O)cn2c1 ZINC000013126235 553449674 /nfs/dbraw/zinc/44/96/74/553449674.db2.gz VWUFVVCNELZOJI-UHFFFAOYSA-N 1 2 520.511 5.096 50 0 KKAALO Cc1cc(C)c(NC(=O)C[NH2+][C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c(C)c1 ZINC000013133795 553451833 /nfs/dbraw/zinc/45/18/33/553451833.db2.gz WPFJXDZAISOTQE-DEOSSOPVSA-N 1 2 503.952 6.192 50 0 KKAALO COc1cc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@H]2c2ccccc2Cl)c(OC)cc1Cl ZINC000016606906 553569000 /nfs/dbraw/zinc/56/90/00/553569000.db2.gz NYGMRTZXARLNSI-DEOSSOPVSA-N 1 2 509.393 6.397 50 0 KKAALO COc1cc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@@H]2c2ccccc2OC)c(OC)cc1Cl ZINC000016606913 553569047 /nfs/dbraw/zinc/56/90/47/553569047.db2.gz DEHPRESKILDBJI-RUZDIDTESA-N 1 2 504.974 5.752 50 0 KKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)[nH+]1 ZINC000017013705 553586588 /nfs/dbraw/zinc/58/65/88/553586588.db2.gz LPGACFUOYRSUEV-UHFFFAOYSA-N 1 2 502.438 5.082 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1C1CCCCC1)c1ccc(F)c(Oc2ccccc2)c1 ZINC000020123760 553590991 /nfs/dbraw/zinc/59/09/91/553590991.db2.gz RKYPFRYHIFPQBL-LITSAYRRSA-N 1 2 506.618 6.183 50 0 KKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Cl)ccc3n2)s1 ZINC000018196189 553608619 /nfs/dbraw/zinc/60/86/19/553608619.db2.gz IDZJTEVHPKCAPR-UHFFFAOYSA-N 1 2 506.027 5.612 50 0 KKAALO CC(C)(C)c1cc(C(=O)C[N@@H+]2C(=N)N(Cc3ccc(Cl)cc3)c3ccccc32)cc(C(C)(C)C)c1O ZINC000019757664 553615679 /nfs/dbraw/zinc/61/56/79/553615679.db2.gz FWSTYOROKHYVNF-UHFFFAOYSA-N 1 2 504.074 6.807 50 0 KKAALO CC(C)(C)c1cc(C(=O)C[N@H+]2C(=N)N(Cc3ccc(Cl)cc3)c3ccccc32)cc(C(C)(C)C)c1O ZINC000019757664 553615682 /nfs/dbraw/zinc/61/56/82/553615682.db2.gz FWSTYOROKHYVNF-UHFFFAOYSA-N 1 2 504.074 6.807 50 0 KKAALO Cc1[nH]c2ccccc2c1CC[NH2+][C@H](c1nnnn1-c1c(C)cccc1C)c1ccc(Cl)cc1Cl ZINC000019848402 553623665 /nfs/dbraw/zinc/62/36/65/553623665.db2.gz DXVNAFYMHMNQCU-VWLOTQADSA-N 1 2 505.453 6.297 50 0 KKAALO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019894477 553632029 /nfs/dbraw/zinc/63/20/29/553632029.db2.gz DREIFSDUOXOYET-IRLDBZIGSA-N 1 2 503.956 5.155 50 0 KKAALO CC(C)CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019939657 553638192 /nfs/dbraw/zinc/63/81/92/553638192.db2.gz IKOWVWNLKTTZGD-UHFFFAOYSA-N 1 2 515.708 5.791 50 0 KKAALO CC(C)CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019939657 553638195 /nfs/dbraw/zinc/63/81/95/553638195.db2.gz IKOWVWNLKTTZGD-UHFFFAOYSA-N 1 2 515.708 5.791 50 0 KKAALO Cc1nn(-c2ccccc2C)c2sc(C(=O)N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)cc12 ZINC000020390197 553644677 /nfs/dbraw/zinc/64/46/77/553644677.db2.gz DKSSITMEXOMZNF-UHFFFAOYSA-N 1 2 504.659 6.232 50 0 KKAALO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N1c1cccc(Cl)c1 ZINC000072422404 553652111 /nfs/dbraw/zinc/65/21/11/553652111.db2.gz JQPHFKDYJFKYRY-LJAQVGFWSA-N 1 2 518.082 5.532 50 0 KKAALO Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3N2)cc1 ZINC000019994982 553652978 /nfs/dbraw/zinc/65/29/78/553652978.db2.gz HASKTDQETQLLCM-NHCUHLMSSA-N 1 2 517.983 5.463 50 0 KKAALO C[N@@H+]1CCc2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3c(-c3cccs3)c2C1 ZINC000020033283 553667186 /nfs/dbraw/zinc/66/71/86/553667186.db2.gz GRASTFDZNFXMQA-UHFFFAOYSA-N 1 2 504.559 5.746 50 0 KKAALO C[N@H+]1CCc2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3c(-c3cccs3)c2C1 ZINC000020033283 553667188 /nfs/dbraw/zinc/66/71/88/553667188.db2.gz GRASTFDZNFXMQA-UHFFFAOYSA-N 1 2 504.559 5.746 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888772 553690295 /nfs/dbraw/zinc/69/02/95/553690295.db2.gz ZIJJXKHJDYBGKF-AHKZPQOWSA-N 1 2 788.952 6.101 50 0 biogenic KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888772 553690298 /nfs/dbraw/zinc/69/02/98/553690298.db2.gz ZIJJXKHJDYBGKF-AHKZPQOWSA-N 1 2 788.952 6.101 50 0 biogenic KKAALO CC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21)c1cccc(C)c1 ZINC000020727030 553690620 /nfs/dbraw/zinc/69/06/20/553690620.db2.gz MNEKMEXSUDYNNY-DIBXZPPDSA-N 1 2 520.098 6.161 50 0 KKAALO CC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21)c1cccc(C)c1 ZINC000020727030 553690622 /nfs/dbraw/zinc/69/06/22/553690622.db2.gz MNEKMEXSUDYNNY-DIBXZPPDSA-N 1 2 520.098 6.161 50 0 KKAALO CC1=Nc2cc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2Sc2ccc(Cl)cc21 ZINC000085961683 553692624 /nfs/dbraw/zinc/69/26/24/553692624.db2.gz OOCOGWWVXFZLGQ-UHFFFAOYSA-N 1 2 525.505 6.151 50 0 KKAALO CC(C)(c1cc(Br)c(OC[C@@H](O)CN2CCOCC2)c(Br)c1)c1cc(Br)c(OC[C@@H](O)C[NH+]2CCOCC2)c(Br)c1 ZINC000095544568 553703385 /nfs/dbraw/zinc/70/33/85/553703385.db2.gz INRRBCBUMMJGOS-VXKWHMMOSA-N 1 2 830.247 5.206 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021158896 553708066 /nfs/dbraw/zinc/70/80/66/553708066.db2.gz XJBXHTODHSXAIK-UHFFFAOYSA-N 1 2 500.574 5.256 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000021548904 553712614 /nfs/dbraw/zinc/71/26/14/553712614.db2.gz NOKVQXULKTYAMX-GDLZYMKVSA-N 1 2 502.021 7.451 50 0 KKAALO CCOc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc(Br)c1OCc1ccccc1 ZINC000096021971 553718651 /nfs/dbraw/zinc/71/86/51/553718651.db2.gz NBSPZAVLGONHAX-QNGWXLTQSA-N 1 2 696.649 9.538 50 0 KKAALO CC[N@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3)c1cccc(C)c1 ZINC000021882599 553720446 /nfs/dbraw/zinc/72/04/46/553720446.db2.gz QXOWTWZITDNHIO-HXUWFJFHSA-N 1 2 508.732 5.409 50 0 KKAALO CC[N@@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3)c1cccc(C)c1 ZINC000021882599 553720449 /nfs/dbraw/zinc/72/04/49/553720449.db2.gz QXOWTWZITDNHIO-HXUWFJFHSA-N 1 2 508.732 5.409 50 0 KKAALO COc1cccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000096191668 553727458 /nfs/dbraw/zinc/72/74/58/553727458.db2.gz OQRZSYXEMNOESW-RUZDIDTESA-N 1 2 504.974 5.643 50 0 KKAALO Cn1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cccc(Oc3ccc(Cl)cc3)c2)c2ccccc21 ZINC000096275508 553732503 /nfs/dbraw/zinc/73/25/03/553732503.db2.gz BHUAQNWFCUQYNB-MHZLTWQESA-N 1 2 518.057 5.594 50 0 KKAALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281836 553737430 /nfs/dbraw/zinc/73/74/30/553737430.db2.gz ZEUJSHGJSGQKQF-UHFFFAOYSA-N 1 2 518.583 6.791 50 0 KKAALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281836 553737432 /nfs/dbraw/zinc/73/74/32/553737432.db2.gz ZEUJSHGJSGQKQF-UHFFFAOYSA-N 1 2 518.583 6.791 50 0 KKAALO CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)CC1 ZINC000096281839 553737457 /nfs/dbraw/zinc/73/74/57/553737457.db2.gz NXUSDVCETVKKEV-UHFFFAOYSA-N 1 2 500.540 6.221 50 0 KKAALO CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)CC1 ZINC000096281839 553737458 /nfs/dbraw/zinc/73/74/58/553737458.db2.gz NXUSDVCETVKKEV-UHFFFAOYSA-N 1 2 500.540 6.221 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000096288330 553739756 /nfs/dbraw/zinc/73/97/56/553739756.db2.gz VKZOHBUQXFIDES-UHFFFAOYSA-N 1 2 521.064 6.588 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)c1 ZINC000096288340 553739820 /nfs/dbraw/zinc/73/98/20/553739820.db2.gz FHNGEYCQSCGGNB-UHFFFAOYSA-N 1 2 508.666 5.738 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096292053 553745665 /nfs/dbraw/zinc/74/56/65/553745665.db2.gz HELRYQAJTXLQIM-UHFFFAOYSA-N 1 2 529.084 6.165 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000096292141 553745874 /nfs/dbraw/zinc/74/58/74/553745874.db2.gz CKKVKFJGTLTMJN-UHFFFAOYSA-N 1 2 528.700 6.924 50 0 KKAALO COc1cccc([C@@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022609884 553748208 /nfs/dbraw/zinc/74/82/08/553748208.db2.gz VOUZMNHZXNTUGH-SANMLTNESA-N 1 2 511.651 5.002 50 0 KKAALO Fc1ccc(SCCN2CC[NH+]([C@H]3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)cc1 ZINC000096568859 553755884 /nfs/dbraw/zinc/75/58/84/553755884.db2.gz ARVDREFVZCWDFV-DEOSSOPVSA-N 1 2 519.538 7.291 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Cl)c1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852791 553761921 /nfs/dbraw/zinc/76/19/21/553761921.db2.gz UDVYFVWVGXUESR-SANMLTNESA-N 1 2 530.097 5.955 50 0 KKAALO CCOP(=O)(OCC)[C@@H](NCC[NH2+][C@@H](c1ccccc1)P(=O)(OCC)OCC)c1ccccc1 ZINC000022936033 553768173 /nfs/dbraw/zinc/76/81/73/553768173.db2.gz KKAYOXUEXBLSDW-DNQXCXABSA-N 1 2 512.524 6.095 50 0 KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097945589 553773385 /nfs/dbraw/zinc/77/33/85/553773385.db2.gz PXIPWGKXAJLPKM-UHFFFAOYSA-N 1 2 532.457 6.324 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336249 553774156 /nfs/dbraw/zinc/77/41/56/553774156.db2.gz HYCIOMNKXABOFH-HHHXNRCGSA-N 1 2 513.465 5.783 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023426796 553775094 /nfs/dbraw/zinc/77/50/94/553775094.db2.gz PUQIVDLVGQRAFA-NHKHRBQYSA-N 1 2 505.058 5.554 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3cccc(C(C)=O)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000023429907 553775624 /nfs/dbraw/zinc/77/56/24/553775624.db2.gz HQRIZKLTYZYNHW-GDLZYMKVSA-N 1 2 501.627 5.314 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023430401 553775652 /nfs/dbraw/zinc/77/56/52/553775652.db2.gz PRDPIAGJVVVMOP-AWCRTANDSA-N 1 2 520.073 5.490 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023430641 553775673 /nfs/dbraw/zinc/77/56/73/553775673.db2.gz YUAAYEWVEDGIAV-MUUNZHRXSA-N 1 2 521.057 5.162 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023430395 553775691 /nfs/dbraw/zinc/77/56/91/553775691.db2.gz PRDPIAGJVVVMOP-YTCPBCGMSA-N 1 2 520.073 5.490 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023433442 553776166 /nfs/dbraw/zinc/77/61/66/553776166.db2.gz NWLMJQVIPNAJIC-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023433929 553776240 /nfs/dbraw/zinc/77/62/40/553776240.db2.gz LCUYQNGOSFOILI-HHHXNRCGSA-N 1 2 529.464 5.483 50 0 KKAALO O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023434320 553776541 /nfs/dbraw/zinc/77/65/41/553776541.db2.gz VRRWVDMYISQQEA-RUZDIDTESA-N 1 2 505.392 5.988 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023434522 553776549 /nfs/dbraw/zinc/77/65/49/553776549.db2.gz CCLZWRMAOYEIIB-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023435332 553776762 /nfs/dbraw/zinc/77/67/62/553776762.db2.gz GHRWBOHCKBRZLA-HHHXNRCGSA-N 1 2 507.030 5.151 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023435710 553776832 /nfs/dbraw/zinc/77/68/32/553776832.db2.gz CLQXOYYBNMANGC-VWLOTQADSA-N 1 2 500.973 5.343 50 0 KKAALO Cc1ccc(F)cc1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023438128 553777431 /nfs/dbraw/zinc/77/74/31/553777431.db2.gz RKKZRXRZBQCBFF-SANMLTNESA-N 1 2 502.964 5.782 50 0 KKAALO O=C(c1cccnc1Cl)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023439520 553777901 /nfs/dbraw/zinc/77/79/01/553777901.db2.gz LTQFUJBZXYOGIC-HSZRJFAPSA-N 1 2 506.380 5.383 50 0 KKAALO O=C(c1cccnc1Cl)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023439517 553778005 /nfs/dbraw/zinc/77/80/05/553778005.db2.gz LTQFUJBZXYOGIC-QHCPKHFHSA-N 1 2 506.380 5.383 50 0 KKAALO Cc1cccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023439336 553778014 /nfs/dbraw/zinc/77/80/14/553778014.db2.gz CBAFILBFTXQYEL-SANMLTNESA-N 1 2 516.991 6.383 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023440828 553778517 /nfs/dbraw/zinc/77/85/17/553778517.db2.gz QULAKWMZZQAEHX-VWLOTQADSA-N 1 2 520.954 6.214 50 0 KKAALO O=S(=O)(c1ccccc1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000023440971 553778572 /nfs/dbraw/zinc/77/85/72/553778572.db2.gz XELMMGJHMBWASW-UHFFFAOYSA-N 1 2 505.467 5.106 50 0 KKAALO O=C(Nc1cc(F)ccc1F)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000023441078 553778582 /nfs/dbraw/zinc/77/85/82/553778582.db2.gz QQFKIXLTQKMMIF-RUZDIDTESA-N 1 2 519.514 5.939 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(OC)cc3OC)CC2)OCc2cccc(Cl)c2)c1 ZINC000023446108 553780339 /nfs/dbraw/zinc/78/03/39/553780339.db2.gz HXTLEUSXIPDFMC-MUUNZHRXSA-N 1 2 525.045 5.082 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023448907 553781377 /nfs/dbraw/zinc/78/13/77/553781377.db2.gz XYXJNOTZJMEMRH-HHHXNRCGSA-N 1 2 517.066 5.360 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1Cl ZINC000023449318 553781691 /nfs/dbraw/zinc/78/16/91/553781691.db2.gz QNRWBBDZOXCLIC-UHFFFAOYSA-N 1 2 521.029 5.039 50 0 KKAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc(-c4noc(-c5cccc(Cl)c5)n4)cc3)CC2)ccc1F ZINC000025145537 553794751 /nfs/dbraw/zinc/79/47/51/553794751.db2.gz DSBSFZNTQCBFCI-UHFFFAOYSA-N 1 2 506.965 5.163 50 0 KKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000025147477 553795621 /nfs/dbraw/zinc/79/56/21/553795621.db2.gz IKDHYTPNOJASDH-MHZLTWQESA-N 1 2 524.995 6.389 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2ccc(Cl)cc2)c1 ZINC000025149416 553795881 /nfs/dbraw/zinc/79/58/81/553795881.db2.gz YEHIUQHHZVVKCN-SANMLTNESA-N 1 2 521.082 6.279 50 0 KKAALO O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000025149386 553795926 /nfs/dbraw/zinc/79/59/26/553795926.db2.gz WDPRPNPGVCSBBW-UHFFFAOYSA-N 1 2 528.674 5.591 50 0 KKAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccc(Br)cc43)CC2)c1 ZINC000097949338 553801649 /nfs/dbraw/zinc/80/16/49/553801649.db2.gz UKJLULRERCLBMF-UHFFFAOYSA-N 1 2 574.519 6.256 50 0 KKAALO Cc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000097951320 553808402 /nfs/dbraw/zinc/80/84/02/553808402.db2.gz MGXBUWGPFOVJHI-UHFFFAOYSA-N 1 2 541.599 5.304 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=S)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc3)sc2c1 ZINC000025425094 553809275 /nfs/dbraw/zinc/80/92/75/553809275.db2.gz HYPCUQOSXQNJPU-UHFFFAOYSA-N 1 2 502.665 5.515 50 0 KKAALO C[C@H](NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2)c1ccc(Br)cc1 ZINC000025765753 553813361 /nfs/dbraw/zinc/81/33/61/553813361.db2.gz FQMOMISMRYCOMI-IBGZPJMESA-N 1 2 500.440 6.047 50 0 KKAALO C[C@H](NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2)c1ccc(Br)cc1 ZINC000025765753 553813362 /nfs/dbraw/zinc/81/33/62/553813362.db2.gz FQMOMISMRYCOMI-IBGZPJMESA-N 1 2 500.440 6.047 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953149 553819733 /nfs/dbraw/zinc/81/97/33/553819733.db2.gz KAGRJYZVIPRLGG-UHFFFAOYSA-N 1 2 531.490 5.473 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953149 553819739 /nfs/dbraw/zinc/81/97/39/553819739.db2.gz KAGRJYZVIPRLGG-UHFFFAOYSA-N 1 2 531.490 5.473 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Br)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953925 553820019 /nfs/dbraw/zinc/82/00/19/553820019.db2.gz HCJISZYSEJINNW-UHFFFAOYSA-N 1 2 532.916 6.143 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Br)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953925 553820022 /nfs/dbraw/zinc/82/00/22/553820022.db2.gz HCJISZYSEJINNW-UHFFFAOYSA-N 1 2 532.916 6.143 50 0 KKAALO Cc1ccc(NC(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)c3ccccc23)c(Br)c1 ZINC000027534657 553832663 /nfs/dbraw/zinc/83/26/63/553832663.db2.gz QWBFAUCUEXJUCI-UHFFFAOYSA-N 1 2 502.416 5.280 50 0 KKAALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000027569614 553834985 /nfs/dbraw/zinc/83/49/85/553834985.db2.gz VXSJBXCIUVOBQN-DEOSSOPVSA-N 1 2 515.723 6.109 50 0 KKAALO O=C(c1cccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)c1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956355 553838152 /nfs/dbraw/zinc/83/81/52/553838152.db2.gz FYCZBFQUHZECDD-ONUIUJJFSA-N 1 2 566.510 6.188 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956454 553839045 /nfs/dbraw/zinc/83/90/45/553839045.db2.gz IXNAGJWEJKZRIH-ONUIUJJFSA-N 1 2 600.062 6.553 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963444 553890266 /nfs/dbraw/zinc/89/02/66/553890266.db2.gz VKBGGDVTPWHVGX-NHCUHLMSSA-N 1 2 581.760 5.012 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963444 553890268 /nfs/dbraw/zinc/89/02/68/553890268.db2.gz VKBGGDVTPWHVGX-NHCUHLMSSA-N 1 2 581.760 5.012 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963459 553890548 /nfs/dbraw/zinc/89/05/48/553890548.db2.gz AQICTVZIFUWYKK-FGZHOGPDSA-N 1 2 595.787 5.402 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963459 553890549 /nfs/dbraw/zinc/89/05/49/553890549.db2.gz AQICTVZIFUWYKK-FGZHOGPDSA-N 1 2 595.787 5.402 50 0 KKAALO O=C(CCc1nc(-c2cccs2)no1)Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033355687 553936130 /nfs/dbraw/zinc/93/61/30/553936130.db2.gz ZAHZBYZYCIPCAF-UHFFFAOYSA-N 1 2 541.633 5.074 50 0 KKAALO Cc1ccccc1CSC1=[NH+][C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)N1 ZINC000033357591 553949291 /nfs/dbraw/zinc/94/92/91/553949291.db2.gz MCQJRJIMEMIHAD-SZPZYZBQSA-N 1 2 553.471 6.170 50 0 KKAALO Cc1ccccc1CSC1=[NH+][C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccc(Cl)cc2)N1 ZINC000033357594 553949336 /nfs/dbraw/zinc/94/93/36/553949336.db2.gz MCQJRJIMEMIHAD-VXKWHMMOSA-N 1 2 553.471 6.170 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)[nH+]c(N4CCCCC4)n3)cc2s1)Nc1ccc(F)cc1 ZINC000033358094 553952752 /nfs/dbraw/zinc/95/27/52/553952752.db2.gz IKAXBJZRZFXBNE-UHFFFAOYSA-N 1 2 578.743 6.075 50 0 KKAALO COc1ccc(C(=O)[C@@H](C[C@H](C(=O)c2ccc(OC)cc2)[NH+]2CCCCCC2)N2CCCCCC2)cc1 ZINC000033882449 553975997 /nfs/dbraw/zinc/97/59/97/553975997.db2.gz FOACOGUMXOPSPA-FQLXRVMXSA-N 1 2 506.687 5.649 50 0 KKAALO CC1CCN(c2nc(N(C)Cc3ccccc3)[nH+]c3c2CN(C(=O)Nc2cccc(Cl)c2)CC3)CC1 ZINC000034679157 553984293 /nfs/dbraw/zinc/98/42/93/553984293.db2.gz HAGCBBTUVRMHGA-UHFFFAOYSA-N 1 2 505.066 5.593 50 0 KKAALO O=C(C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 ZINC000097981553 553995114 /nfs/dbraw/zinc/99/51/14/553995114.db2.gz KZNQDQMYRVNZEI-UHFFFAOYSA-N 1 2 564.751 6.445 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788342 554005942 /nfs/dbraw/zinc/00/59/42/554005942.db2.gz HQDBNBXJPWCCPZ-NDEPHWFRSA-N 1 2 519.686 5.117 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788342 554005940 /nfs/dbraw/zinc/00/59/40/554005940.db2.gz HQDBNBXJPWCCPZ-NDEPHWFRSA-N 1 2 519.686 5.117 50 0 KKAALO CCc1ccc(NC(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788918 554006689 /nfs/dbraw/zinc/00/66/89/554006689.db2.gz LHWKMBZYLYKCAV-NDEPHWFRSA-N 1 2 520.674 5.164 50 0 KKAALO CCc1ccc(NC(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788918 554006685 /nfs/dbraw/zinc/00/66/85/554006685.db2.gz LHWKMBZYLYKCAV-NDEPHWFRSA-N 1 2 520.674 5.164 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788927 554006773 /nfs/dbraw/zinc/00/67/73/554006773.db2.gz GJDHGNMZGMQEKD-LJAQVGFWSA-N 1 2 534.701 5.725 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788927 554006775 /nfs/dbraw/zinc/00/67/75/554006775.db2.gz GJDHGNMZGMQEKD-LJAQVGFWSA-N 1 2 534.701 5.725 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000035394307 554047243 /nfs/dbraw/zinc/04/72/43/554047243.db2.gz GZDUFOVDGSDYHE-UHFFFAOYSA-N 1 2 532.153 7.551 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000035394307 554047240 /nfs/dbraw/zinc/04/72/40/554047240.db2.gz GZDUFOVDGSDYHE-UHFFFAOYSA-N 1 2 532.153 7.551 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)[nH+]c(N4CCCCC4)n3)cc2s1)NCc1ccccc1 ZINC000098000029 554048097 /nfs/dbraw/zinc/04/80/97/554048097.db2.gz PJFRQZWEVIVPAC-UHFFFAOYSA-N 1 2 574.780 5.614 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCC(C)C)cs2)cc1 ZINC000035419219 554049670 /nfs/dbraw/zinc/04/96/70/554049670.db2.gz GBEBIXMNTRDHOS-UHFFFAOYSA-N 1 2 527.734 6.762 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCC(C)C)cs2)cc1 ZINC000035419219 554049673 /nfs/dbraw/zinc/04/96/73/554049673.db2.gz GBEBIXMNTRDHOS-UHFFFAOYSA-N 1 2 527.734 6.762 50 0 KKAALO CC[C@H](C)Oc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2Cc1ccccc1 ZINC000035562610 554061100 /nfs/dbraw/zinc/06/11/00/554061100.db2.gz OWMWRRMXLXAXQH-QHCPKHFHSA-N 1 2 525.649 5.554 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc3oc4ccccc4c3c2)c(OC)cc1Cl ZINC000098007335 554063539 /nfs/dbraw/zinc/06/35/39/554063539.db2.gz UBUGPRBVPLQIDZ-PMERELPUSA-N 1 2 565.029 7.534 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Br)cc2)c(OC)cc1Cl ZINC000098008998 554068486 /nfs/dbraw/zinc/06/84/86/554068486.db2.gz NJTZVUQPUUUSNA-DEOSSOPVSA-N 1 2 553.844 6.397 50 0 KKAALO Cc1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4Cl)CC3)n21 ZINC000098010787 554074353 /nfs/dbraw/zinc/07/43/53/554074353.db2.gz MOYDPQVJKARRAU-UHFFFAOYSA-N 1 2 535.500 6.789 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5cccc(F)c5)CC4)c32)C1 ZINC000035868064 554085149 /nfs/dbraw/zinc/08/51/49/554085149.db2.gz FMGSSWDQCRKKRU-UHFFFAOYSA-N 1 2 530.673 5.153 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5cccc(F)c5)CC4)c32)C1 ZINC000035868064 554085153 /nfs/dbraw/zinc/08/51/53/554085153.db2.gz FMGSSWDQCRKKRU-UHFFFAOYSA-N 1 2 530.673 5.153 50 0 KKAALO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccc(C)cc3)c[nH]c21 ZINC000035888879 554089614 /nfs/dbraw/zinc/08/96/14/554089614.db2.gz BDEWWBFNHLOQKN-HHHXNRCGSA-N 1 2 509.650 5.634 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3ccc(C(=O)NCc4ccccc4)cc3)n2)cc1OC ZINC000098014991 554094480 /nfs/dbraw/zinc/09/44/80/554094480.db2.gz JHWRYSPTNNSGAP-UHFFFAOYSA-N 1 2 542.705 5.703 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccccc5F)CC4)cc(CC)[nH+]3)cc2)C1 ZINC000098015004 554094873 /nfs/dbraw/zinc/09/48/73/554094873.db2.gz DMZIDGJMNUSLNJ-RUZDIDTESA-N 1 2 591.753 5.212 50 0 KKAALO CCc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)[nH+]1 ZINC000098015019 554094926 /nfs/dbraw/zinc/09/49/26/554094926.db2.gz QUQGUHKBRFNKND-UHFFFAOYSA-N 1 2 581.664 6.200 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)[nH+]1 ZINC000098015206 554096887 /nfs/dbraw/zinc/09/68/87/554096887.db2.gz OCYYIALDZZIMBK-UHFFFAOYSA-N 1 2 567.637 5.946 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3ccco3)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000098015307 554097767 /nfs/dbraw/zinc/09/77/67/554097767.db2.gz MKHOJGAREYLOAU-UHFFFAOYSA-N 1 2 531.657 5.374 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3cccc(C(=O)NCc4ccco4)c3)[nH+]c(C)c2C)cc1OC ZINC000098015344 554098475 /nfs/dbraw/zinc/09/84/75/554098475.db2.gz ZQSOQAZJZKRWQR-UHFFFAOYSA-N 1 2 546.693 5.605 50 0 KKAALO CCn1cc([C@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(OC)cc(OC)c2)c2ccccc21 ZINC000098016511 554102079 /nfs/dbraw/zinc/10/20/79/554102079.db2.gz BPTJQTRXSXCWDB-MUUNZHRXSA-N 1 2 555.675 5.274 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCC(C)C)cs2)c(OC)c1 ZINC000098019857 554115003 /nfs/dbraw/zinc/11/50/03/554115003.db2.gz QMVBHKMWARTONV-UHFFFAOYSA-N 1 2 557.760 6.771 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCC(C)C)cs2)c(OC)c1 ZINC000098019857 554115005 /nfs/dbraw/zinc/11/50/05/554115005.db2.gz QMVBHKMWARTONV-UHFFFAOYSA-N 1 2 557.760 6.771 50 0 KKAALO CC(C)CNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000098019922 554115416 /nfs/dbraw/zinc/11/54/16/554115416.db2.gz PRBMPLYUIGAPMH-UHFFFAOYSA-N 1 2 603.832 8.332 50 0 KKAALO CC(C)CNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000098019922 554115420 /nfs/dbraw/zinc/11/54/20/554115420.db2.gz PRBMPLYUIGAPMH-UHFFFAOYSA-N 1 2 603.832 8.332 50 0 KKAALO CC(C)C[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1c(F)cccc1F ZINC000098020093 554116593 /nfs/dbraw/zinc/11/65/93/554116593.db2.gz MXAISJSIBPXJBV-UHFFFAOYSA-N 1 2 558.500 7.482 50 0 KKAALO CC(C)C[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1c(F)cccc1F ZINC000098020093 554116595 /nfs/dbraw/zinc/11/65/95/554116595.db2.gz MXAISJSIBPXJBV-UHFFFAOYSA-N 1 2 558.500 7.482 50 0 KKAALO COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)cc1 ZINC000035979874 554116863 /nfs/dbraw/zinc/11/68/63/554116863.db2.gz SZBQNBACOYUQPB-UHFFFAOYSA-N 1 2 506.411 5.231 50 0 KKAALO CC(C)(C)c1ccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc32)cc1 ZINC000098021259 554117456 /nfs/dbraw/zinc/11/74/56/554117456.db2.gz VLTYKJZXNBYHJP-UHFFFAOYSA-N 1 2 609.192 5.503 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccccc21)c1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000098021364 554118432 /nfs/dbraw/zinc/11/84/32/554118432.db2.gz OSHPOTDEMPGIIU-JOCHJYFZSA-N 1 2 570.011 6.435 50 0 KKAALO CCN(C)C(=O)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C)[nH+]2)o1 ZINC000036053879 554159037 /nfs/dbraw/zinc/15/90/37/554159037.db2.gz GGEXRJCTGZUKBS-UHFFFAOYSA-N 1 2 519.593 5.108 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3ccc(C(=O)NCC(C)C)cc3)[nH+]c(C)c2C)cc1OC ZINC000036064148 554162828 /nfs/dbraw/zinc/16/28/28/554162828.db2.gz KJBRPFPPFFMWMT-UHFFFAOYSA-N 1 2 522.715 5.468 50 0 KKAALO CCOc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)cc1 ZINC000036065636 554164481 /nfs/dbraw/zinc/16/44/81/554164481.db2.gz OBNXSZNKWAOTMM-HSZRJFAPSA-N 1 2 522.649 6.291 50 0 KKAALO CCOc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)cc1 ZINC000036065636 554164483 /nfs/dbraw/zinc/16/44/83/554164483.db2.gz OBNXSZNKWAOTMM-HSZRJFAPSA-N 1 2 522.649 6.291 50 0 KKAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c1 ZINC000036065715 554164888 /nfs/dbraw/zinc/16/48/88/554164888.db2.gz POTOHZXCCCDCDG-JOCHJYFZSA-N 1 2 508.622 5.900 50 0 KKAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c1 ZINC000036065715 554164891 /nfs/dbraw/zinc/16/48/91/554164891.db2.gz POTOHZXCCCDCDG-JOCHJYFZSA-N 1 2 508.622 5.900 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NC3CC3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000036070869 554167538 /nfs/dbraw/zinc/16/75/38/554167538.db2.gz UMCZYKHEVZCCIF-UHFFFAOYSA-N 1 2 508.091 5.258 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCC3CC3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000036070870 554167580 /nfs/dbraw/zinc/16/75/80/554167580.db2.gz LHKJCJJGYHFBPG-UHFFFAOYSA-N 1 2 522.118 5.506 50 0 KKAALO O=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000098050214 554173219 /nfs/dbraw/zinc/17/32/19/554173219.db2.gz SQAQMURKIMYPOZ-UMFKEYKBSA-N 1 2 651.092 6.183 50 0 KKAALO COc1ccc(Oc2c(C[N@@H+](Cc3ccco3)C[C@@H](O)COC(C)(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302521 554212421 /nfs/dbraw/zinc/21/24/21/554212421.db2.gz HIQBOHJZHXSNEA-XMMPIXPASA-N 1 2 519.642 5.753 50 0 KKAALO COc1ccc(Oc2c(C[N@H+](Cc3ccco3)C[C@@H](O)COC(C)(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302521 554212424 /nfs/dbraw/zinc/21/24/24/554212424.db2.gz HIQBOHJZHXSNEA-XMMPIXPASA-N 1 2 519.642 5.753 50 0 KKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000036311773 554218155 /nfs/dbraw/zinc/21/81/55/554218155.db2.gz XKALEAYZKPIPII-VWLOTQADSA-N 1 2 512.492 5.528 50 0 KKAALO CCCCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313918 554219144 /nfs/dbraw/zinc/21/91/44/554219144.db2.gz RKLOLMVMITVUQO-VWLOTQADSA-N 1 2 519.642 5.754 50 0 KKAALO CCCCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313918 554219148 /nfs/dbraw/zinc/21/91/48/554219148.db2.gz RKLOLMVMITVUQO-VWLOTQADSA-N 1 2 519.642 5.754 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3Cl)c3ccccc32)cc1 ZINC000037379739 554236945 /nfs/dbraw/zinc/23/69/45/554236945.db2.gz ABCCNVHNWXJPGO-HHHXNRCGSA-N 1 2 532.084 5.322 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037384569 554238578 /nfs/dbraw/zinc/23/85/78/554238578.db2.gz BRGQGDMUYDACTQ-UHFFFAOYSA-N 1 2 520.608 5.774 50 0 KKAALO CCOC(=O)C1CCN(C(=O)CCn2c(Cc3ccc(Cl)cc3Cl)[nH+]c3cc(C)c(C)cc32)CC1 ZINC000037398260 554240497 /nfs/dbraw/zinc/24/04/97/554240497.db2.gz WBKRAGMLDCHCPO-UHFFFAOYSA-N 1 2 516.469 5.743 50 0 KKAALO Cc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000037399135 554241466 /nfs/dbraw/zinc/24/14/66/554241466.db2.gz HLRXMMGSNPZWBQ-UHFFFAOYSA-N 1 2 519.045 6.275 50 0 KKAALO CC(C)(C)NC(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399506 554241646 /nfs/dbraw/zinc/24/16/46/554241646.db2.gz GDYNAVCTVIOFEE-UHFFFAOYSA-N 1 2 500.043 5.634 50 0 KKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000037400038 554241696 /nfs/dbraw/zinc/24/16/96/554241696.db2.gz RNTRJAKIDZJNTM-UHFFFAOYSA-N 1 2 523.083 5.898 50 0 KKAALO CC[C@@H]1S[C@@H](c2ccccc2C)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000037437312 554248177 /nfs/dbraw/zinc/24/81/77/554248177.db2.gz JEUWZMZFJVGCRZ-UPVQGACJSA-N 1 2 520.621 5.216 50 0 KKAALO CC[NH+]1CCN(C(=O)c2ccc(CN(c3nc(-c4ccccc4)cs3)c3ccccc3OC)o2)CC1 ZINC000037439921 554248323 /nfs/dbraw/zinc/24/83/23/554248323.db2.gz LFTFNBQOVSONDT-UHFFFAOYSA-N 1 2 502.640 5.528 50 0 KKAALO CCOc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccncc3)co2)cc1 ZINC000040401393 554284928 /nfs/dbraw/zinc/28/49/28/554284928.db2.gz LYALVWANENQGNA-UHFFFAOYSA-N 1 2 509.610 5.125 50 0 KKAALO CCOc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccncc3)co2)cc1 ZINC000040401393 554284923 /nfs/dbraw/zinc/28/49/23/554284923.db2.gz LYALVWANENQGNA-UHFFFAOYSA-N 1 2 509.610 5.125 50 0 KKAALO O=C(Cn1ccc2cc(Br)ccc21)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000041128055 554295594 /nfs/dbraw/zinc/29/55/94/554295594.db2.gz VOFNINAHQWGMBS-MHZLTWQESA-N 1 2 522.874 5.991 50 0 KKAALO COc1cccc(OC)c1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000057218386 554352618 /nfs/dbraw/zinc/35/26/18/554352618.db2.gz KQKRKMVPUHSRRC-UHFFFAOYSA-N 1 2 500.426 5.585 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)sc2c1 ZINC000059167751 554383591 /nfs/dbraw/zinc/38/35/91/554383591.db2.gz KHDDKMFLHVMKKU-UHFFFAOYSA-N 1 2 510.585 6.051 50 0 KKAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059523819 554405137 /nfs/dbraw/zinc/40/51/37/554405137.db2.gz KPUWQDVXZQUAMX-NVQXNPDNSA-N 1 2 623.038 5.499 50 0 KKAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059523813 554405253 /nfs/dbraw/zinc/40/52/53/554405253.db2.gz KPUWQDVXZQUAMX-GJZUVCINSA-N 1 2 623.038 5.499 50 0 KKAALO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000059676686 554423217 /nfs/dbraw/zinc/42/32/17/554423217.db2.gz GMZIRRZVGVIZKD-UHFFFAOYSA-N 1 2 548.481 5.901 50 0 biogenic KKAALO COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3n2)cc1OC ZINC000059706499 554426297 /nfs/dbraw/zinc/42/62/97/554426297.db2.gz IJSBZTYYQLLXFB-UHFFFAOYSA-N 1 2 559.976 5.044 50 0 KKAALO Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000100824258 554482022 /nfs/dbraw/zinc/48/20/22/554482022.db2.gz OROWOXJSZVKSSL-XHPQRKPJSA-N 1 2 536.661 5.083 50 0 KKAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000100832926 554482874 /nfs/dbraw/zinc/48/28/74/554482874.db2.gz SQXOXQDFBMILLG-KQFVITFDSA-N 1 2 540.619 5.843 50 0 KKAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000100832926 554482878 /nfs/dbraw/zinc/48/28/78/554482878.db2.gz SQXOXQDFBMILLG-KQFVITFDSA-N 1 2 540.619 5.843 50 0 KKAALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl ZINC000101070648 554574992 /nfs/dbraw/zinc/57/49/92/554574992.db2.gz QHONSMPLHQZFEO-FPOVZHCZSA-N 1 2 515.194 5.538 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101155753 554658568 /nfs/dbraw/zinc/65/85/68/554658568.db2.gz UGXUHDLIPCMGMI-NDBXHCKUSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101155753 554658574 /nfs/dbraw/zinc/65/85/74/554658574.db2.gz UGXUHDLIPCMGMI-NDBXHCKUSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccccc1[C@@H]1N[C@H](c2ccccc2OC)C2C(=O)C1[C@H](c1ccccc1OC)[NH2+][C@@H]2c1ccccc1OC ZINC000101170012 554661494 /nfs/dbraw/zinc/66/14/94/554661494.db2.gz ISMZWGPNPCOVDV-LLSWJAHXSA-N 1 2 564.682 5.994 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101178417 554665507 /nfs/dbraw/zinc/66/55/07/554665507.db2.gz VQMOERTXMVWXOG-XUJYPJAKSA-N 1 2 528.008 5.120 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101178417 554665510 /nfs/dbraw/zinc/66/55/10/554665510.db2.gz VQMOERTXMVWXOG-XUJYPJAKSA-N 1 2 528.008 5.120 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101179975 554666705 /nfs/dbraw/zinc/66/67/05/554666705.db2.gz IODKKHXCPLBYQV-QYOOZWMWSA-N 1 2 548.426 5.465 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101179975 554666708 /nfs/dbraw/zinc/66/67/08/554666708.db2.gz IODKKHXCPLBYQV-QYOOZWMWSA-N 1 2 548.426 5.465 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101264777 554698155 /nfs/dbraw/zinc/69/81/55/554698155.db2.gz HAGUVCFERGSFGM-GGKJBDKJSA-N 1 2 545.038 6.630 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101264777 554698156 /nfs/dbraw/zinc/69/81/56/554698156.db2.gz HAGUVCFERGSFGM-GGKJBDKJSA-N 1 2 545.038 6.630 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101267759 554699587 /nfs/dbraw/zinc/69/95/87/554699587.db2.gz FURZCJMMTLIFBV-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101267759 554699589 /nfs/dbraw/zinc/69/95/89/554699589.db2.gz FURZCJMMTLIFBV-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101310580 554718114 /nfs/dbraw/zinc/71/81/14/554718114.db2.gz HTFFNPBBVWIQGM-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101310580 554718116 /nfs/dbraw/zinc/71/81/16/554718116.db2.gz HTFFNPBBVWIQGM-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000101316290 554723669 /nfs/dbraw/zinc/72/36/69/554723669.db2.gz PGVXBIZPGDRBKC-SZPZYZBQSA-N 1 2 548.131 5.746 50 0 KKAALO O=C(Cc1ccc2c(c1)OCO2)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101329513 554730275 /nfs/dbraw/zinc/73/02/75/554730275.db2.gz DGKTYMZOHRHQCZ-UHFFFAOYSA-N 1 2 550.537 5.038 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101337784 554734658 /nfs/dbraw/zinc/73/46/58/554734658.db2.gz GNEFHWBAXWNFDL-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101337784 554734660 /nfs/dbraw/zinc/73/46/60/554734660.db2.gz GNEFHWBAXWNFDL-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO O=C(c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101377259 554746669 /nfs/dbraw/zinc/74/66/69/554746669.db2.gz JUSLHGRHBXUTHU-UHFFFAOYSA-N 1 2 540.092 6.274 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000101391729 554755424 /nfs/dbraw/zinc/75/54/24/554755424.db2.gz WATHATJXRWUZFA-ZEQKJWHPSA-N 1 2 536.861 5.158 50 0 KKAALO O=C(CSc1nc2ccccc2nc1N1CCCC1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000101408229 554762873 /nfs/dbraw/zinc/76/28/73/554762873.db2.gz WPMXLHVUMOCOMB-GDLZYMKVSA-N 1 2 558.151 5.909 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101421452 554767378 /nfs/dbraw/zinc/76/73/78/554767378.db2.gz PQCGWJQDNMXZGB-UHFFFAOYSA-N 1 2 588.093 5.580 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O)c1cccc(C)c1 ZINC000101454752 554776795 /nfs/dbraw/zinc/77/67/95/554776795.db2.gz FPYAFONIOXNXRS-VQJSHJPSSA-N 1 2 569.702 6.108 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O)c1cccc(C)c1 ZINC000101454752 554776796 /nfs/dbraw/zinc/77/67/96/554776796.db2.gz FPYAFONIOXNXRS-VQJSHJPSSA-N 1 2 569.702 6.108 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O)c1cccc(C)c1 ZINC000101454754 554776813 /nfs/dbraw/zinc/77/68/13/554776813.db2.gz FPYAFONIOXNXRS-RWYGWLOXSA-N 1 2 569.702 6.108 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O)c1cccc(C)c1 ZINC000101454754 554776815 /nfs/dbraw/zinc/77/68/15/554776815.db2.gz FPYAFONIOXNXRS-RWYGWLOXSA-N 1 2 569.702 6.108 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101475624 554782043 /nfs/dbraw/zinc/78/20/43/554782043.db2.gz GNRUMEPRVOYNCU-NHKHRBQYSA-N 1 2 548.083 5.268 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000101477335 554782678 /nfs/dbraw/zinc/78/26/78/554782678.db2.gz NCKPGEFRICTUSE-HHHXNRCGSA-N 1 2 590.042 6.643 50 0 KKAALO CCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000101477667 554782776 /nfs/dbraw/zinc/78/27/76/554782776.db2.gz UPPPACAIKZJGRO-XZWHSSHBSA-N 1 2 564.126 5.408 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000101480605 554783398 /nfs/dbraw/zinc/78/33/98/554783398.db2.gz ZSDUIHBWFIHDJG-AREMUKBSSA-N 1 2 541.570 5.448 50 0 KKAALO Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 ZINC000101583808 554801203 /nfs/dbraw/zinc/80/12/03/554801203.db2.gz YMDXFGLANCFOLP-UHFFFAOYSA-N 1 2 546.090 5.751 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101591392 554802813 /nfs/dbraw/zinc/80/28/13/554802813.db2.gz QEIUSJDXKPHUDP-CXNUKBDRSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101591392 554802815 /nfs/dbraw/zinc/80/28/15/554802815.db2.gz QEIUSJDXKPHUDP-CXNUKBDRSA-N 1 2 589.047 6.247 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000101619749 554807930 /nfs/dbraw/zinc/80/79/30/554807930.db2.gz JGTKAXCREQKRDH-UHFFFAOYSA-N 1 2 562.645 5.977 50 0 KKAALO CCCC[N@H+](CCCNC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)Sc2ccccc21)c1ccccc1 ZINC000101634457 554812583 /nfs/dbraw/zinc/81/25/83/554812583.db2.gz BYPCYARWGRZAQS-XHLNEMQHSA-N 1 2 608.602 6.751 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)Sc2ccccc21)c1ccccc1 ZINC000101634457 554812587 /nfs/dbraw/zinc/81/25/87/554812587.db2.gz BYPCYARWGRZAQS-XHLNEMQHSA-N 1 2 608.602 6.751 50 0 KKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000101664600 554822391 /nfs/dbraw/zinc/82/23/91/554822391.db2.gz WOYIHYWUPCJNBF-UHFFFAOYSA-N 1 2 539.054 6.348 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101669738 554823119 /nfs/dbraw/zinc/82/31/19/554823119.db2.gz ZBKGLBHREMMWRQ-GGKJBDKJSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101669738 554823121 /nfs/dbraw/zinc/82/31/21/554823121.db2.gz ZBKGLBHREMMWRQ-GGKJBDKJSA-N 1 2 605.488 6.439 50 0 KKAALO CCCCn1c(=O)c(C(c2ccc(OC)c(C[N@@H+]3CCCC(C)(C)C3)c2)c2c(O)[nH]c(=S)n(CCCC)c2=O)c(O)[nH]c1=S ZINC000101669822 554823294 /nfs/dbraw/zinc/82/32/94/554823294.db2.gz VYHLWWMOOCCFGH-HSZRJFAPSA-N 1 2 643.876 5.947 50 0 KKAALO CCCCn1c(=O)c(C(c2ccc(OC)c(C[N@H+]3CCCC(C)(C)C3)c2)c2c(O)[nH]c(=S)n(CCCC)c2=O)c(O)[nH]c1=S ZINC000101669822 554823296 /nfs/dbraw/zinc/82/32/96/554823296.db2.gz VYHLWWMOOCCFGH-HSZRJFAPSA-N 1 2 643.876 5.947 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101670796 554824147 /nfs/dbraw/zinc/82/41/47/554824147.db2.gz ZAFCZRLDWUVGHW-UMKORLBGSA-N 1 2 598.655 5.992 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101670796 554824150 /nfs/dbraw/zinc/82/41/50/554824150.db2.gz ZAFCZRLDWUVGHW-UMKORLBGSA-N 1 2 598.655 5.992 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000101671282 554824690 /nfs/dbraw/zinc/82/46/90/554824690.db2.gz YXXNPRGUKZSGPT-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000101671282 554824692 /nfs/dbraw/zinc/82/46/92/554824692.db2.gz YXXNPRGUKZSGPT-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000101671193 554824735 /nfs/dbraw/zinc/82/47/35/554824735.db2.gz NHYKODDUGWTYEY-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000101671193 554824737 /nfs/dbraw/zinc/82/47/37/554824737.db2.gz NHYKODDUGWTYEY-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cc(OC)ccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101671700 554825112 /nfs/dbraw/zinc/82/51/12/554825112.db2.gz NLTDXXIXLCCPPL-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cc(OC)ccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101671700 554825113 /nfs/dbraw/zinc/82/51/13/554825113.db2.gz NLTDXXIXLCCPPL-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000101672360 554825913 /nfs/dbraw/zinc/82/59/13/554825913.db2.gz FZDYDBZLNGWCSE-AFVNQMBASA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000101672360 554825915 /nfs/dbraw/zinc/82/59/15/554825915.db2.gz FZDYDBZLNGWCSE-AFVNQMBASA-N 1 2 586.644 5.694 50 0 KKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2c(Br)cc(Br)cc2Br)cc1 ZINC000101672677 554826316 /nfs/dbraw/zinc/82/63/16/554826316.db2.gz DOVRYTMBFRSKIX-UHFFFAOYSA-N 1 2 612.145 6.142 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000101673703 554827326 /nfs/dbraw/zinc/82/73/26/554827326.db2.gz GJTJOZKLPQIVQJ-PMERELPUSA-N 1 2 561.082 5.352 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000101673827 554827353 /nfs/dbraw/zinc/82/73/53/554827353.db2.gz BJBLNPCNODJRDX-CXNUKBDRSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000101673827 554827354 /nfs/dbraw/zinc/82/73/54/554827354.db2.gz BJBLNPCNODJRDX-CXNUKBDRSA-N 1 2 558.609 6.124 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101673734 554827393 /nfs/dbraw/zinc/82/73/93/554827393.db2.gz DCQZWIQNJSXJFW-KEZOAJOQSA-N 1 2 582.376 5.622 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101673734 554827394 /nfs/dbraw/zinc/82/73/94/554827394.db2.gz DCQZWIQNJSXJFW-KEZOAJOQSA-N 1 2 582.376 5.622 50 0 KKAALO Cc1cc(Br)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Br)cc2)c(Br)c1 ZINC000101674317 554827743 /nfs/dbraw/zinc/82/77/43/554827743.db2.gz XZVXOCSTMAGWPY-UHFFFAOYSA-N 1 2 612.145 6.142 50 0 KKAALO COc1cc(CN(Cc2ccncc2)C(=O)C(c2ccccc2)c2ccccc2)cc(OC)c1OCC[NH+]1CCOCC1 ZINC000101751219 554835081 /nfs/dbraw/zinc/83/50/81/554835081.db2.gz FPTNTPSDBZXRLM-UHFFFAOYSA-N 1 2 581.713 5.171 50 0 KKAALO CCOc1ccccc1N1CCN(C(=O)COc2ccc(-c3csc4ccccc43)cc2C[NH+]2CCOCC2)CC1 ZINC000101783547 554838392 /nfs/dbraw/zinc/83/83/92/554838392.db2.gz KMUJCIAIIDHUQS-UHFFFAOYSA-N 1 2 571.743 5.527 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccccc3Cl)n2)CC1 ZINC000101858462 554844060 /nfs/dbraw/zinc/84/40/60/554844060.db2.gz RXOJCILTNGIVDD-UHFFFAOYSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccccc3Cl)n2)CC1 ZINC000101858462 554844061 /nfs/dbraw/zinc/84/40/61/554844061.db2.gz RXOJCILTNGIVDD-UHFFFAOYSA-N 1 2 549.071 5.470 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000101894465 554846685 /nfs/dbraw/zinc/84/66/85/554846685.db2.gz VMKYBMFXTGPRDA-MUUNZHRXSA-N 1 2 570.086 5.482 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142477 554888657 /nfs/dbraw/zinc/88/86/57/554888657.db2.gz CYGVKXCDOJUUIF-SANMLTNESA-N 1 2 543.889 5.827 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000102142384 554888669 /nfs/dbraw/zinc/88/86/69/554888669.db2.gz LTXHEEFIGUDIOF-SANMLTNESA-N 1 2 543.889 5.827 50 0 KKAALO COc1cccc(CC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102144325 554889044 /nfs/dbraw/zinc/88/90/44/554889044.db2.gz RLKZOJXGRLQSRY-HHHXNRCGSA-N 1 2 547.017 6.012 50 0 KKAALO 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/nfs/dbraw/zinc/00/63/77/555006377.db2.gz LNTCZMHAVQJROF-UHFFFAOYSA-N 1 2 579.854 8.537 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000102682076 555006380 /nfs/dbraw/zinc/00/63/80/555006380.db2.gz LNTCZMHAVQJROF-UHFFFAOYSA-N 1 2 579.854 8.537 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000102682090 555006441 /nfs/dbraw/zinc/00/64/41/555006441.db2.gz MABQFLMPQOTEBE-UHFFFAOYSA-N 1 2 629.870 8.819 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000102682090 555006444 /nfs/dbraw/zinc/00/64/44/555006444.db2.gz MABQFLMPQOTEBE-UHFFFAOYSA-N 1 2 629.870 8.819 50 0 KKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000102703586 555013670 /nfs/dbraw/zinc/01/36/70/555013670.db2.gz FWQHYDDODYZLLS-HSZRJFAPSA-N 1 2 561.151 6.384 50 0 KKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000102703586 555013672 /nfs/dbraw/zinc/01/36/72/555013672.db2.gz FWQHYDDODYZLLS-HSZRJFAPSA-N 1 2 561.151 6.384 50 0 KKAALO CC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1cccc(C)c1 ZINC000102766033 555055026 /nfs/dbraw/zinc/05/50/26/555055026.db2.gz SVGCRACUVWTXCI-DIBXZPPDSA-N 1 2 553.650 6.526 50 0 KKAALO CC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1cccc(C)c1 ZINC000102766033 555055028 /nfs/dbraw/zinc/05/50/28/555055028.db2.gz SVGCRACUVWTXCI-DIBXZPPDSA-N 1 2 553.650 6.526 50 0 KKAALO CCOc1ccc(-c2nc3ccc(C(=O)NCCC[N@H+](CC)c4ccccc4)cc3nc2-c2ccc(OCC)cc2)cc1 ZINC000102771927 555060908 /nfs/dbraw/zinc/06/09/08/555060908.db2.gz HBCOCFISWPWFLU-UHFFFAOYSA-N 1 2 574.725 7.408 50 0 KKAALO CCOc1ccc(-c2nc3ccc(C(=O)NCCC[N@@H+](CC)c4ccccc4)cc3nc2-c2ccc(OCC)cc2)cc1 ZINC000102771927 555060910 /nfs/dbraw/zinc/06/09/10/555060910.db2.gz HBCOCFISWPWFLU-UHFFFAOYSA-N 1 2 574.725 7.408 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000102780181 555065831 /nfs/dbraw/zinc/06/58/31/555065831.db2.gz AYVKMJABTUGEDC-ZXVVBBHZSA-N 1 2 534.081 5.082 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102885742 555115776 /nfs/dbraw/zinc/11/57/76/555115776.db2.gz LAUYRJVZCMFGSL-MUUNZHRXSA-N 1 2 580.512 6.681 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000102885943 555116301 /nfs/dbraw/zinc/11/63/01/555116301.db2.gz JXMYQRIYSGDEGV-LJAQVGFWSA-N 1 2 560.094 6.336 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(CC)[nH+]3)cc2)C1 ZINC000102907116 555141396 /nfs/dbraw/zinc/14/13/96/555141396.db2.gz HYRPEVIDFORKSJ-AREMUKBSSA-N 1 2 606.789 5.443 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccc(Cl)cc1Cl ZINC000102921814 555147116 /nfs/dbraw/zinc/14/71/16/555147116.db2.gz OIEYNJNWMAJNRY-UQQQWYQISA-N 1 2 596.540 5.127 50 0 KKAALO O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102967457 555180422 /nfs/dbraw/zinc/18/04/22/555180422.db2.gz QDEXTRMOYPERFT-UHFFFAOYSA-N 1 2 580.537 6.342 50 0 KKAALO O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102968661 555180977 /nfs/dbraw/zinc/18/09/77/555180977.db2.gz KJVDIPNPWMCESR-UHFFFAOYSA-N 1 2 579.644 6.054 50 0 KKAALO CC(C)(C)c1ccc(-c2nn(C[NH+](Cc3ccccc3)Cc3ccccc3)c(=S)n2-c2ccccc2Cl)cc1 ZINC000102992044 555192985 /nfs/dbraw/zinc/19/29/85/555192985.db2.gz YJXLKVQHZIYNBM-UHFFFAOYSA-N 1 2 553.175 8.681 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCc3ccco3)c2)[nH+]1 ZINC000103006739 555204290 /nfs/dbraw/zinc/20/42/90/555204290.db2.gz SGGNAFKABKFVAS-UHFFFAOYSA-N 1 2 534.085 5.580 50 0 KKAALO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000103022568 555213557 /nfs/dbraw/zinc/21/35/57/555213557.db2.gz KCPZNGCZFMQZCF-HHKOPIGSSA-N 1 2 617.812 6.063 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)[C@H](C)C2)cc1 ZINC000103026425 555216341 /nfs/dbraw/zinc/21/63/41/555216341.db2.gz TYORGTCFJNHYRW-WINIVTDRSA-N 1 2 572.653 5.488 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)[C@H](C)C2)cc1 ZINC000103026425 555216344 /nfs/dbraw/zinc/21/63/44/555216344.db2.gz TYORGTCFJNHYRW-WINIVTDRSA-N 1 2 572.653 5.488 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)OCc2ccc(C)cc2)c1 ZINC000103026985 555216669 /nfs/dbraw/zinc/21/66/69/555216669.db2.gz JKOYDBQVTJUPDT-AREMUKBSSA-N 1 2 548.627 5.287 50 0 KKAALO O=S(=O)(c1ccc(F)cc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103027031 555216881 /nfs/dbraw/zinc/21/68/81/555216881.db2.gz ICRJJKPKUKUQBZ-DEOSSOPVSA-N 1 2 574.999 5.901 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031464 555219418 /nfs/dbraw/zinc/21/94/18/555219418.db2.gz XYMLKJKXZOQZFN-AREMUKBSSA-N 1 2 551.055 5.514 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccccc5Cl)CC4)cc(C)[nH+]3)c2)C1 ZINC000103034293 555221874 /nfs/dbraw/zinc/22/18/74/555221874.db2.gz NFJWZOWHZLDAHU-RUZDIDTESA-N 1 2 594.181 5.473 50 0 KKAALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3c4ccccc4nc4c3C[N@H+](Cc3ccccc3)CC4)cc2)C1 ZINC000103038201 555223716 /nfs/dbraw/zinc/22/37/16/555223716.db2.gz LGFSOBJMQFMHCE-HSZRJFAPSA-N 1 2 554.716 5.466 50 0 KKAALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3c4ccccc4nc4c3C[N@@H+](Cc3ccccc3)CC4)cc2)C1 ZINC000103038201 555223718 /nfs/dbraw/zinc/22/37/18/555223718.db2.gz LGFSOBJMQFMHCE-HSZRJFAPSA-N 1 2 554.716 5.466 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045750 555227923 /nfs/dbraw/zinc/22/79/23/555227923.db2.gz XOTNKIXBWJJLCV-NDEPHWFRSA-N 1 2 568.070 5.251 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3ccc(C(=O)NCc4ccccc4)cc3)[nH+]c(C)c2C)cc1OC ZINC000103048460 555229984 /nfs/dbraw/zinc/22/99/84/555229984.db2.gz ZMBVAOUZCDMDHN-UHFFFAOYSA-N 1 2 556.732 6.012 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3ccc(C(=O)NCc4ccccn4)cc3)[nH+]c(C)c2C)cc1OC ZINC000103048472 555230000 /nfs/dbraw/zinc/23/00/00/555230000.db2.gz YSBPTXHXBBOGED-UHFFFAOYSA-N 1 2 557.720 5.407 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103049030 555230874 /nfs/dbraw/zinc/23/08/74/555230874.db2.gz MIOVLJYQWABTCO-VWLOTQADSA-N 1 2 572.571 5.837 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cccc(OC)c2)cc1 ZINC000103075017 555254723 /nfs/dbraw/zinc/25/47/23/555254723.db2.gz GXMHLARPPDVXQE-HHHXNRCGSA-N 1 2 557.474 5.505 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000103075393 555254943 /nfs/dbraw/zinc/25/49/43/555254943.db2.gz IAVTUZGQNRDPEL-AREMUKBSSA-N 1 2 533.065 5.061 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000103075456 555254992 /nfs/dbraw/zinc/25/49/92/555254992.db2.gz STJPFTBWKLPUAU-NRFANRHFSA-N 1 2 575.967 5.981 50 0 KKAALO O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103075925 555255392 /nfs/dbraw/zinc/25/53/92/555255392.db2.gz HSDVBXTXAGQERK-UHFFFAOYSA-N 1 2 589.463 6.005 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103091184 555270191 /nfs/dbraw/zinc/27/01/91/555270191.db2.gz HWXCYGCPJGIQPE-VWLOTQADSA-N 1 2 541.447 5.384 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103091188 555270228 /nfs/dbraw/zinc/27/02/28/555270228.db2.gz HWXCYGCPJGIQPE-RUZDIDTESA-N 1 2 541.447 5.384 50 0 KKAALO CC(C)c1cccc(C(C)C)c1NC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000103097638 555274749 /nfs/dbraw/zinc/27/47/49/555274749.db2.gz LRPNIFWIZFISQU-HKBQPEDESA-N 1 2 562.755 6.458 50 0 KKAALO CC(C)c1cccc(C(C)C)c1NC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000103097638 555274751 /nfs/dbraw/zinc/27/47/51/555274751.db2.gz LRPNIFWIZFISQU-HKBQPEDESA-N 1 2 562.755 6.458 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100411 555277968 /nfs/dbraw/zinc/27/79/68/555277968.db2.gz BCBSXPZFYJRGFH-VWLOTQADSA-N 1 2 573.464 6.277 50 0 KKAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103100490 555278216 /nfs/dbraw/zinc/27/82/16/555278216.db2.gz MZILIILSVFSWRW-SANMLTNESA-N 1 2 561.000 5.861 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103104251 555281607 /nfs/dbraw/zinc/28/16/07/555281607.db2.gz WQEKYWMHEINPHD-RUZDIDTESA-N 1 2 528.983 5.121 50 0 KKAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000103106452 555283222 /nfs/dbraw/zinc/28/32/22/555283222.db2.gz UEUVAXZBJGMEAI-MUUNZHRXSA-N 1 2 560.682 6.052 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000103106988 555283361 /nfs/dbraw/zinc/28/33/61/555283361.db2.gz VOJGVAOOLGVBFN-UHFFFAOYSA-N 1 2 556.938 6.338 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103125208 555293237 /nfs/dbraw/zinc/29/32/37/555293237.db2.gz XWUQAQAKWKNMCL-AREMUKBSSA-N 1 2 553.483 5.406 50 0 KKAALO O=C(NC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000103125316 555293535 /nfs/dbraw/zinc/29/35/35/555293535.db2.gz PAHNOIQTLNRWNS-VWLOTQADSA-N 1 2 545.989 5.784 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nc3ccccc3n1CCOC)C[N@@H+](Cc1ccccc1)CC2 ZINC000103130130 555298866 /nfs/dbraw/zinc/29/88/66/555298866.db2.gz LIXCESZTAMAYPU-HXUWFJFHSA-N 1 2 578.760 5.599 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nc3ccccc3n1CCOC)C[N@H+](Cc1ccccc1)CC2 ZINC000103130130 555298868 /nfs/dbraw/zinc/29/88/68/555298868.db2.gz LIXCESZTAMAYPU-HXUWFJFHSA-N 1 2 578.760 5.599 50 0 KKAALO CCCCc1ccc(C(=O)Oc2ccccc2-c2[nH+]c3ccc(Br)cn3c2NC2CCCCC2)cc1 ZINC000103167884 555323800 /nfs/dbraw/zinc/32/38/00/555323800.db2.gz GRJWYHSFZYATCN-UHFFFAOYSA-N 1 2 546.509 8.070 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2cccc(OC)c2)cc1 ZINC000103171205 555325250 /nfs/dbraw/zinc/32/52/50/555325250.db2.gz QPJRNIYSIRNPCW-HKBQPEDESA-N 1 2 538.644 5.351 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103171079 555325310 /nfs/dbraw/zinc/32/53/10/555325310.db2.gz SYXPLZTUGBLQHM-ZGIBFIJWSA-N 1 2 533.068 5.332 50 0 KKAALO Nc1c2c(nn1-c1ccc(Cl)c(Cl)c1)nc(N1CCN(c3cccc[nH+]3)CC1)nc2-c1ccccc1F ZINC000103234976 555341996 /nfs/dbraw/zinc/34/19/96/555341996.db2.gz DTCLQROVORUIGZ-UHFFFAOYSA-N 1 2 535.414 5.232 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103267003 555347371 /nfs/dbraw/zinc/34/73/71/555347371.db2.gz KOMWIUJGPCMDHE-UHFFFAOYSA-N 1 2 602.760 6.753 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103360295 555364651 /nfs/dbraw/zinc/36/46/51/555364651.db2.gz UGAZEKUAZCUBCV-UHFFFAOYSA-N 1 2 596.753 5.891 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(C)cc4)nc4ccc(-c5ccccc5Cl)cn43)CC2)cc1 ZINC000103373039 555368015 /nfs/dbraw/zinc/36/80/15/555368015.db2.gz KBFYWPIGWIWYQA-UHFFFAOYSA-N 1 2 551.090 6.597 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c1 ZINC000103373005 555368117 /nfs/dbraw/zinc/36/81/17/555368117.db2.gz UFPKKLLVWDDLHF-UHFFFAOYSA-N 1 2 544.699 6.560 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@H](OC)C3)CC2)c1 ZINC000103372920 555368160 /nfs/dbraw/zinc/36/81/60/555368160.db2.gz XCTZTEVTUQAZKA-OFSOJUDTSA-N 1 2 566.746 6.143 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(OCc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000103373126 555368342 /nfs/dbraw/zinc/36/83/42/555368342.db2.gz CHLBBBOSZICOBF-UMSFTDKQSA-N 1 2 573.737 6.239 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103388397 555375061 /nfs/dbraw/zinc/37/50/61/555375061.db2.gz RKSZWWSPDBCAFQ-UHFFFAOYSA-N 1 2 553.081 7.036 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc(OC)c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000103390706 555376034 /nfs/dbraw/zinc/37/60/34/555376034.db2.gz FIUIOJDTJHONTK-UHFFFAOYSA-N 1 2 600.641 6.662 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000103392171 555376304 /nfs/dbraw/zinc/37/63/04/555376304.db2.gz QUSHTANRNZYRIE-UHFFFAOYSA-N 1 2 588.605 6.793 50 0 KKAALO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103396453 555382219 /nfs/dbraw/zinc/38/22/19/555382219.db2.gz RCDDKIQQBRQQJA-UHFFFAOYSA-N 1 2 599.181 7.043 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103397212 555383081 /nfs/dbraw/zinc/38/30/81/555383081.db2.gz OGLVGEJHTPCBIO-UHFFFAOYSA-N 1 2 564.661 6.173 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398312 555384927 /nfs/dbraw/zinc/38/49/27/555384927.db2.gz MPKYPARTGOIZTG-UHFFFAOYSA-N 1 2 534.710 6.903 50 0 KKAALO O=C(C1CCCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398405 555385027 /nfs/dbraw/zinc/38/50/27/555385027.db2.gz CMMAKDURIVLEHZ-UHFFFAOYSA-N 1 2 567.055 7.175 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103404379 555390613 /nfs/dbraw/zinc/39/06/13/555390613.db2.gz QDFVINQSLLXSTI-LITSAYRRSA-N 1 2 540.683 5.965 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103404371 555390637 /nfs/dbraw/zinc/39/06/37/555390637.db2.gz QDFVINQSLLXSTI-UHSQPCAPSA-N 1 2 540.683 5.965 50 0 KKAALO CC(C)(C)c1ccc(C(=O)Nc2ccc3c(cc(C(=O)NCC[NH+]4CCOCC4)n3Cc3cccc(F)c3)c2)cc1 ZINC000103418712 555398472 /nfs/dbraw/zinc/39/84/72/555398472.db2.gz QMBRWVPHGJWSPQ-UHFFFAOYSA-N 1 2 556.682 5.441 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)n3c2)c1 ZINC000103418831 555398667 /nfs/dbraw/zinc/39/86/67/555398667.db2.gz HTHUHPHPOQZUHY-UHFFFAOYSA-N 1 2 566.727 5.882 50 0 KKAALO COc1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)ccc1OCc1ccccc1 ZINC000103418966 555399073 /nfs/dbraw/zinc/39/90/73/555399073.db2.gz OZWHZZRKMOHHTC-MGBGTMOVSA-N 1 2 621.753 6.387 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5OC)CC4)n3c2)c1 ZINC000103418916 555399105 /nfs/dbraw/zinc/39/91/05/555399105.db2.gz OBFKEHPWBQOBIQ-UHFFFAOYSA-N 1 2 582.726 5.582 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103421349 555401984 /nfs/dbraw/zinc/40/19/84/555401984.db2.gz MUUQHODJTMLXCH-UHFFFAOYSA-N 1 2 597.571 8.148 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103421408 555402144 /nfs/dbraw/zinc/40/21/44/555402144.db2.gz ZHNSUBHWVBGSIJ-UHFFFAOYSA-N 1 2 581.116 7.634 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103421396 555402188 /nfs/dbraw/zinc/40/21/88/555402188.db2.gz QNXVDGYVDPUMFA-UHFFFAOYSA-N 1 2 571.508 6.698 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103428501 555410923 /nfs/dbraw/zinc/41/09/23/555410923.db2.gz PDJUIZGJLVHJJA-UHFFFAOYSA-N 1 2 540.664 5.622 50 0 KKAALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000103428619 555411357 /nfs/dbraw/zinc/41/13/57/555411357.db2.gz YXTKYUFTDTXFJD-UHFFFAOYSA-N 1 2 570.690 5.631 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c1 ZINC000103434862 555417402 /nfs/dbraw/zinc/41/74/02/555417402.db2.gz ODXPQDCGGMXFOZ-UHFFFAOYSA-N 1 2 581.667 6.922 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000103526199 555428362 /nfs/dbraw/zinc/42/83/62/555428362.db2.gz WUAODBBQPJEWPB-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000103526199 555428364 /nfs/dbraw/zinc/42/83/64/555428364.db2.gz WUAODBBQPJEWPB-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000103527936 555429352 /nfs/dbraw/zinc/42/93/52/555429352.db2.gz JHARCBVMTBBHAN-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000103527936 555429353 /nfs/dbraw/zinc/42/93/53/555429353.db2.gz JHARCBVMTBBHAN-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103530557 555430814 /nfs/dbraw/zinc/43/08/14/555430814.db2.gz VVSYZUVJILOPAQ-KCQQKVKYSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103530557 555430819 /nfs/dbraw/zinc/43/08/19/555430819.db2.gz VVSYZUVJILOPAQ-KCQQKVKYSA-N 1 2 574.608 5.825 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103531637 555431921 /nfs/dbraw/zinc/43/19/21/555431921.db2.gz GTDNAVTVVQFCPM-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103531637 555431923 /nfs/dbraw/zinc/43/19/23/555431923.db2.gz GTDNAVTVVQFCPM-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103532262 555432473 /nfs/dbraw/zinc/43/24/73/555432473.db2.gz VQMOERTXMVWXOG-CWTOASCOSA-N 1 2 528.008 5.120 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103532262 555432478 /nfs/dbraw/zinc/43/24/78/555432478.db2.gz VQMOERTXMVWXOG-CWTOASCOSA-N 1 2 528.008 5.120 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103533916 555434022 /nfs/dbraw/zinc/43/40/22/555434022.db2.gz OMPBQKVPXHDZAL-AVKZGCRPSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103533916 555434023 /nfs/dbraw/zinc/43/40/23/555434023.db2.gz OMPBQKVPXHDZAL-AVKZGCRPSA-N 1 2 566.872 5.970 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103560709 555449007 /nfs/dbraw/zinc/44/90/07/555449007.db2.gz XHQKDOQCUSFTIT-KJHMZRPRSA-N 1 2 595.482 6.842 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103560709 555449009 /nfs/dbraw/zinc/44/90/09/555449009.db2.gz XHQKDOQCUSFTIT-KJHMZRPRSA-N 1 2 595.482 6.842 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101671503 571361354 /nfs/dbraw/zinc/36/13/54/571361354.db2.gz BLXYGJVFQUASDY-UOWMXVQPSA-N 1 2 623.536 7.762 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101671503 571361355 /nfs/dbraw/zinc/36/13/55/571361355.db2.gz BLXYGJVFQUASDY-UOWMXVQPSA-N 1 2 623.536 7.762 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103287969 571361438 /nfs/dbraw/zinc/36/14/38/571361438.db2.gz FRFQVSQWJGZNEN-HDHDNLQWSA-N 1 2 614.698 6.474 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103287969 571361439 /nfs/dbraw/zinc/36/14/39/571361439.db2.gz FRFQVSQWJGZNEN-HDHDNLQWSA-N 1 2 614.698 6.474 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000103528268 571361722 /nfs/dbraw/zinc/36/17/22/571361722.db2.gz KOWNEUAZNSISRI-CYPQMOBWSA-N 1 2 584.672 6.464 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000103528268 571361723 /nfs/dbraw/zinc/36/17/23/571361723.db2.gz KOWNEUAZNSISRI-CYPQMOBWSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=S)Nc3cccc4ccccc43)c2cc1OC ZINC000104494981 571381253 /nfs/dbraw/zinc/38/12/53/571381253.db2.gz QOBWKRZKBKLLNA-UHFFFAOYSA-N 1 2 539.657 6.822 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000105059931 571390628 /nfs/dbraw/zinc/39/06/28/571390628.db2.gz NXHUNWCETGAFHL-WXTAPIANSA-N 1 2 545.602 5.227 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000105059931 571390630 /nfs/dbraw/zinc/39/06/30/571390630.db2.gz NXHUNWCETGAFHL-WXTAPIANSA-N 1 2 545.602 5.227 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000105060554 571390810 /nfs/dbraw/zinc/39/08/10/571390810.db2.gz QTPVUCQDEGSIML-DNOBIOAJSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000105060554 571390811 /nfs/dbraw/zinc/39/08/11/571390811.db2.gz QTPVUCQDEGSIML-DNOBIOAJSA-N 1 2 558.531 5.384 50 0 KKAALO O=C(C(C(=O)c1ccccc1)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@@]31[NH+]=2)c1ccccc1 ZINC000105789801 571408553 /nfs/dbraw/zinc/40/85/53/571408553.db2.gz WSCAEWNQAUQUOU-JQWUUSMSSA-N 1 2 598.746 7.768 50 0 KKAALO COc1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(C)cc3)c3ccccc23)ccc1OCc1ccccc1 ZINC000107072458 571419683 /nfs/dbraw/zinc/41/96/83/571419683.db2.gz JBRCHBYEBIPLCE-UUWRZZSWSA-N 1 2 617.790 6.556 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1 ZINC000107072467 571419721 /nfs/dbraw/zinc/41/97/21/571419721.db2.gz UPEZMYQDAMRFRK-PGUFJCEWSA-N 1 2 587.764 6.547 50 0 KKAALO O=C(OCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1cc(OCc2ccccc2)c2cc(Cl)ccc2n1 ZINC000108800476 571426576 /nfs/dbraw/zinc/42/65/76/571426576.db2.gz XBMMUTDDLUAMCN-UHFFFAOYSA-N 1 2 536.459 6.100 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000108822737 571426705 /nfs/dbraw/zinc/42/67/05/571426705.db2.gz MDMHICJNVQTTTC-MHZLTWQESA-N 1 2 502.058 5.313 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000108822739 571426708 /nfs/dbraw/zinc/42/67/08/571426708.db2.gz MDMHICJNVQTTTC-HHHXNRCGSA-N 1 2 502.058 5.313 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(C(F)(F)F)c1)NCC[NH+]1CCOCC1 ZINC000108822655 571426715 /nfs/dbraw/zinc/42/67/15/571426715.db2.gz BJXYBBQWISGTAA-HHHXNRCGSA-N 1 2 553.600 5.818 50 0 KKAALO CC(C)(C)c1cc([C@H](c2ccccn2)N2CC[NH+]([C@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccn3)CC2)cc(C(C)(C)C)c1O ZINC000150391057 571473343 /nfs/dbraw/zinc/47/33/43/571473343.db2.gz YFVMNOGXMKSBTJ-XPSQVAKYSA-N 1 2 676.990 9.574 50 0 KKAALO CCCCn1c(SCC(=O)Nc2c(I)cc(I)cc2I)nnc1[C@@H](CC)[NH+](C)C ZINC000150410251 571482680 /nfs/dbraw/zinc/48/26/80/571482680.db2.gz JUBVKDQVWSELTK-OAHLLOKOSA-N 1 2 753.230 5.636 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000150428821 571492455 /nfs/dbraw/zinc/49/24/55/571492455.db2.gz XSWDFWVEFIXRBE-CXNUKBDRSA-N 1 2 633.498 6.356 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000150428821 571492456 /nfs/dbraw/zinc/49/24/56/571492456.db2.gz XSWDFWVEFIXRBE-CXNUKBDRSA-N 1 2 633.498 6.356 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150453184 571503365 /nfs/dbraw/zinc/50/33/65/571503365.db2.gz JPLZLXLDDYKNPT-UHFFFAOYSA-N 1 2 711.910 6.981 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150453184 571503366 /nfs/dbraw/zinc/50/33/66/571503366.db2.gz JPLZLXLDDYKNPT-UHFFFAOYSA-N 1 2 711.910 6.981 50 0 KKAALO O=S(=O)(c1cc(Br)c(Br)s1)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000150477668 571511314 /nfs/dbraw/zinc/51/13/14/571511314.db2.gz IZGBEGCSXOWGNW-UHFFFAOYSA-N 1 2 683.315 7.083 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495941 571517972 /nfs/dbraw/zinc/51/79/72/571517972.db2.gz JGBJUARNWNHLEJ-UHFFFAOYSA-N 1 2 697.301 7.600 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495941 571517973 /nfs/dbraw/zinc/51/79/73/571517973.db2.gz JGBJUARNWNHLEJ-UHFFFAOYSA-N 1 2 697.301 7.600 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643672 571524730 /nfs/dbraw/zinc/52/47/30/571524730.db2.gz ZHAWEJBALTYKCR-HKBQPEDESA-N 1 2 760.942 7.443 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643668 571524753 /nfs/dbraw/zinc/52/47/53/571524753.db2.gz ZHAWEJBALTYKCR-WJOKGBTCSA-N 1 2 760.942 7.443 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[N@@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150643513 571524824 /nfs/dbraw/zinc/52/48/24/571524824.db2.gz XXBIKLHZOVMGKN-UHFFFAOYSA-N 1 2 743.908 6.343 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[N@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150643513 571524825 /nfs/dbraw/zinc/52/48/25/571524825.db2.gz XXBIKLHZOVMGKN-UHFFFAOYSA-N 1 2 743.908 6.343 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643569 571524873 /nfs/dbraw/zinc/52/48/73/571524873.db2.gz XWMMRONEYLUJHW-GDLZYMKVSA-N 1 2 768.868 7.104 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000150653242 571525928 /nfs/dbraw/zinc/52/59/28/571525928.db2.gz HTCWTIGESBGMIZ-QOEKSOTFSA-N 1 2 682.862 5.693 50 0 biogenic KKAALO Cc1c(C)c2[nH]c1/C=C1\N=C(Cc3cc(nn3Cc3ccccc3)CC3=[NH+]/C(=C\c4[nH]c(c(C)c4C)Cc4cc(nn4Cc4ccccc4)C2)C(C)=C3C)C(C)=C1C ZINC000150663451 571528186 /nfs/dbraw/zinc/52/81/86/571528186.db2.gz HXVIASFBSNQQJK-POEYSZELSA-N 1 2 765.022 10.310 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](C)C2)cc1 ZINC000169678494 571555913 /nfs/dbraw/zinc/55/59/13/571555913.db2.gz FTWOBEOGJLXSBT-XRHLQHRESA-N 1 2 625.635 6.115 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](C)C2)cc1 ZINC000169678494 571555914 /nfs/dbraw/zinc/55/59/14/571555914.db2.gz FTWOBEOGJLXSBT-XRHLQHRESA-N 1 2 625.635 6.115 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4[nH]c(CCc5ccccc5)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263585955 572121053 /nfs/dbraw/zinc/12/10/53/572121053.db2.gz OEYQEKBCVARNGX-ZTOMLWHTSA-N 1 2 675.786 5.964 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229611507 572156486 /nfs/dbraw/zinc/15/64/86/572156486.db2.gz YKFUPMVNJQQBKK-XMFJDCMESA-N 1 2 584.628 5.796 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229611507 572156491 /nfs/dbraw/zinc/15/64/91/572156491.db2.gz YKFUPMVNJQQBKK-XMFJDCMESA-N 1 2 584.628 5.796 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229626225 572157665 /nfs/dbraw/zinc/15/76/65/572157665.db2.gz BZUVZYPRDNHSKS-GYPIRZFJSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229626225 572157669 /nfs/dbraw/zinc/15/76/69/572157669.db2.gz BZUVZYPRDNHSKS-GYPIRZFJSA-N 1 2 599.901 7.629 50 0 KKAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000229724098 572159681 /nfs/dbraw/zinc/15/96/81/572159681.db2.gz YVQOYMBTESRJIB-XMSIOYDVSA-N 1 2 538.642 7.480 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000229983233 572176552 /nfs/dbraw/zinc/17/65/52/572176552.db2.gz OREUHWJXLLJEAM-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000229983233 572176555 /nfs/dbraw/zinc/17/65/55/572176555.db2.gz OREUHWJXLLJEAM-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230019022 572179228 /nfs/dbraw/zinc/17/92/28/572179228.db2.gz BOKJXXZRQBPMRC-FVYOSNSJSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230019022 572179231 /nfs/dbraw/zinc/17/92/31/572179231.db2.gz BOKJXXZRQBPMRC-FVYOSNSJSA-N 1 2 558.565 5.536 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000230077622 572182862 /nfs/dbraw/zinc/18/28/62/572182862.db2.gz GVYFOQZZSSNXER-IHLOFXLRSA-N 1 2 561.748 5.677 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000230077622 572182865 /nfs/dbraw/zinc/18/28/65/572182865.db2.gz GVYFOQZZSSNXER-IHLOFXLRSA-N 1 2 561.748 5.677 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230076660 572182904 /nfs/dbraw/zinc/18/29/04/572182904.db2.gz DXAUVHYAJYZVOU-IZLXSDGUSA-N 1 2 503.712 6.026 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230076660 572182906 /nfs/dbraw/zinc/18/29/06/572182906.db2.gz DXAUVHYAJYZVOU-IZLXSDGUSA-N 1 2 503.712 6.026 50 0 KKAALO C[NH+](C)[C@H](CN(C[C@H](O)CO[C@@H]1CCCc2ccccc21)C[C@H](O)CO[C@H]1CCCc2ccccc21)c1ccco1 ZINC000245225345 572202376 /nfs/dbraw/zinc/20/23/76/572202376.db2.gz SPNBKVUSSNSXEI-SXZSRNETSA-N 1 2 562.751 5.095 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H]([NH2+][C@H](C)c1ccccc1)c1ccccc1 ZINC000245326972 572233568 /nfs/dbraw/zinc/23/35/68/572233568.db2.gz NKVHINDRYIMFQH-AGFQFPITSA-N 1 2 567.795 10.184 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000245328353 572234801 /nfs/dbraw/zinc/23/48/01/572234801.db2.gz NXHUNWCETGAFHL-HFJWLAOPSA-N 1 2 545.602 5.227 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000245328353 572234803 /nfs/dbraw/zinc/23/48/03/572234803.db2.gz NXHUNWCETGAFHL-HFJWLAOPSA-N 1 2 545.602 5.227 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247754181 572244692 /nfs/dbraw/zinc/24/46/92/572244692.db2.gz VLGFCPJTZUAQFW-LWSSLDFYSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247754181 572244694 /nfs/dbraw/zinc/24/46/94/572244694.db2.gz VLGFCPJTZUAQFW-LWSSLDFYSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247807336 572245245 /nfs/dbraw/zinc/24/52/45/572245245.db2.gz BZUVZYPRDNHSKS-UPOHCCNUSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247807336 572245247 /nfs/dbraw/zinc/24/52/47/572245247.db2.gz BZUVZYPRDNHSKS-UPOHCCNUSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247845245 572245906 /nfs/dbraw/zinc/24/59/06/572245906.db2.gz GTDNAVTVVQFCPM-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247845245 572245908 /nfs/dbraw/zinc/24/59/08/572245908.db2.gz GTDNAVTVVQFCPM-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248118032 572254019 /nfs/dbraw/zinc/25/40/19/572254019.db2.gz CIXUWJIHVMCUGX-NLCLVCPQSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248118032 572254021 /nfs/dbraw/zinc/25/40/21/572254021.db2.gz CIXUWJIHVMCUGX-NLCLVCPQSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248118025 572254081 /nfs/dbraw/zinc/25/40/81/572254081.db2.gz CIXUWJIHVMCUGX-JXFTZBDYSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248118025 572254082 /nfs/dbraw/zinc/25/40/82/572254082.db2.gz CIXUWJIHVMCUGX-JXFTZBDYSA-N 1 2 574.608 5.825 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248120328 572254103 /nfs/dbraw/zinc/25/41/03/572254103.db2.gz DONVODVJWMZPAL-MXMCVKMKSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248120328 572254104 /nfs/dbraw/zinc/25/41/04/572254104.db2.gz DONVODVJWMZPAL-MXMCVKMKSA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000248124554 572254483 /nfs/dbraw/zinc/25/44/83/572254483.db2.gz GUASAZBYALXHIT-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000248124554 572254485 /nfs/dbraw/zinc/25/44/85/572254485.db2.gz GUASAZBYALXHIT-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248145135 572255387 /nfs/dbraw/zinc/25/53/87/572255387.db2.gz SDMNBEJABAUBGL-NLCLVCPQSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248145135 572255388 /nfs/dbraw/zinc/25/53/88/572255388.db2.gz SDMNBEJABAUBGL-NLCLVCPQSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248160162 572256028 /nfs/dbraw/zinc/25/60/28/572256028.db2.gz OCLURVDADVZYNI-HATVSKDLSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248160162 572256029 /nfs/dbraw/zinc/25/60/29/572256029.db2.gz OCLURVDADVZYNI-HATVSKDLSA-N 1 2 570.645 5.994 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248163402 572256178 /nfs/dbraw/zinc/25/61/78/572256178.db2.gz QBXBPMJJFOTNIV-NOQOKTLNSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248163402 572256180 /nfs/dbraw/zinc/25/61/80/572256180.db2.gz QBXBPMJJFOTNIV-NOQOKTLNSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248163402 572256182 /nfs/dbraw/zinc/25/61/82/572256182.db2.gz QBXBPMJJFOTNIV-NOQOKTLNSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248163402 572256184 /nfs/dbraw/zinc/25/61/84/572256184.db2.gz QBXBPMJJFOTNIV-NOQOKTLNSA-N 1 2 516.622 6.038 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1Br ZINC000248184124 572256473 /nfs/dbraw/zinc/25/64/73/572256473.db2.gz GLCDHFYSOJXWLM-YRAGKPRHSA-N 1 2 605.488 6.439 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1Br ZINC000248184124 572256474 /nfs/dbraw/zinc/25/64/74/572256474.db2.gz GLCDHFYSOJXWLM-YRAGKPRHSA-N 1 2 605.488 6.439 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1Br ZINC000248184121 572256503 /nfs/dbraw/zinc/25/65/03/572256503.db2.gz GLCDHFYSOJXWLM-GGVMLGSCSA-N 1 2 605.488 6.439 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1Br ZINC000248184121 572256504 /nfs/dbraw/zinc/25/65/04/572256504.db2.gz GLCDHFYSOJXWLM-GGVMLGSCSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4c(c3)[nH+]c(C(C)C)n4C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253407352 572286666 /nfs/dbraw/zinc/28/66/66/572286666.db2.gz JTQWDPSITMJBHI-XCZPVHLTSA-N 1 2 687.863 6.045 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCn1cc[nH+]c1-c1ccccc1 ZINC000253410410 572287333 /nfs/dbraw/zinc/28/73/33/572287333.db2.gz NHJFRBVTMHZNTI-GOJUJFHUSA-N 1 2 667.807 5.370 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253487965 572291189 /nfs/dbraw/zinc/29/11/89/572291189.db2.gz UNTDOAXQRNACSU-MXMCVKMKSA-N 1 2 584.628 5.602 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253487965 572291190 /nfs/dbraw/zinc/29/11/90/572291190.db2.gz UNTDOAXQRNACSU-MXMCVKMKSA-N 1 2 584.628 5.602 50 0 KKAALO COC(=O)C1CC[NH+](CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000254738144 572303337 /nfs/dbraw/zinc/30/33/37/572303337.db2.gz JIOMKYCHPCDJIQ-TVEMKHAOSA-N 1 2 540.491 6.001 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409415235 1069813110 /nfs/dbraw/zinc/81/31/10/1069813110.db2.gz XPRQINNUXKBVMF-XJFCNFDWSA-N 1 2 613.715 5.123 50 0 KKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c(OC)c1 ZINC000102278557 1069852240 /nfs/dbraw/zinc/85/22/40/1069852240.db2.gz ZPXPYQQUQDGVOP-HSZRJFAPSA-N 1 2 579.015 6.390 50 0 KKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c(OC)c1 ZINC000102278557 1069852258 /nfs/dbraw/zinc/85/22/58/1069852258.db2.gz ZPXPYQQUQDGVOP-HSZRJFAPSA-N 1 2 579.015 6.390 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000248270229 1069850709 /nfs/dbraw/zinc/85/07/09/1069850709.db2.gz PVORPPZFOCAFCM-JWLWIDMJSA-N 1 2 511.021 6.054 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000248270229 1069850725 /nfs/dbraw/zinc/85/07/25/1069850725.db2.gz PVORPPZFOCAFCM-JWLWIDMJSA-N 1 2 511.021 6.054 50 0 KKAALO CC(C)(C)C(=O)[C@@H]1C(=C(O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000248270229 1069850753 /nfs/dbraw/zinc/85/07/53/1069850753.db2.gz PVORPPZFOCAFCM-JWLWIDMJSA-N 1 2 511.021 6.054 50 0 KKAALO O=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(Oc2cccc(CN3CC[NH+](Cc4cccnc4)CC3)c2)CC1 ZINC000102651335 1069861170 /nfs/dbraw/zinc/86/11/70/1069861170.db2.gz ATUOLCFPVVWDRN-UHFFFAOYSA-N 1 2 564.705 5.889 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101279489 1070955046 /nfs/dbraw/zinc/95/50/46/1070955046.db2.gz VWFJUHFVOLVUDC-FJUJMQFGSA-N 1 2 520.585 5.869 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101279489 1070955051 /nfs/dbraw/zinc/95/50/51/1070955051.db2.gz VWFJUHFVOLVUDC-FJUJMQFGSA-N 1 2 520.585 5.869 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101312418 1070956548 /nfs/dbraw/zinc/95/65/48/1070956548.db2.gz PFMCVQOMQCPWJF-DJLQPTFLSA-N 1 2 515.544 5.202 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101312418 1070956557 /nfs/dbraw/zinc/95/65/57/1070956557.db2.gz PFMCVQOMQCPWJF-DJLQPTFLSA-N 1 2 515.544 5.202 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103934979 1070971300 /nfs/dbraw/zinc/97/13/00/1070971300.db2.gz GEHKWNZHBVKLTB-FBKPKIIESA-N 1 2 536.628 5.418 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103934979 1070971308 /nfs/dbraw/zinc/97/13/08/1070971308.db2.gz GEHKWNZHBVKLTB-FBKPKIIESA-N 1 2 536.628 5.418 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000150516751 1070975643 /nfs/dbraw/zinc/97/56/43/1070975643.db2.gz LMBHKRQXJYAKLQ-UHFFFAOYSA-N 1 2 687.906 8.362 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000150516751 1070975646 /nfs/dbraw/zinc/97/56/46/1070975646.db2.gz LMBHKRQXJYAKLQ-UHFFFAOYSA-N 1 2 687.906 8.362 50 0 KKAALO Cc1cc(Nc2nc(N3CC[NH+](C/C=C\c4ccccc4)CC3)c(Cl)cc2Cl)n(-c2ccccc2)n1 ZINC000033497211 1071199343 /nfs/dbraw/zinc/19/93/43/1071199343.db2.gz APMFNZZKJCMMGL-FLIBITNWSA-N 1 2 519.480 6.462 50 0 KKAALO CC(=NNC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254572623 1072864675 /nfs/dbraw/zinc/86/46/75/1072864675.db2.gz IXDFOTGEYZMUBF-UHFFFAOYSA-N 1 2 598.128 6.071 50 0 KKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1C ZINC000067643078 1072900335 /nfs/dbraw/zinc/90/03/35/1072900335.db2.gz ABZIWRGFNSMZTE-HSZRJFAPSA-N 1 2 502.636 5.843 50 0 KKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1C ZINC000067643078 1072900344 /nfs/dbraw/zinc/90/03/44/1072900344.db2.gz ABZIWRGFNSMZTE-HSZRJFAPSA-N 1 2 502.636 5.843 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2ccc(Br)cc2)sc2c3CC[N@H+](C)C2)cc1 ZINC000001269972 551634687 /nfs/dbraw/zinc/63/46/87/551634687.db2.gz IGDKSVCMKHYWPT-UHFFFAOYSA-N 1 2 585.549 5.327 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2ccc(Br)cc2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000001269972 551634691 /nfs/dbraw/zinc/63/46/91/551634691.db2.gz IGDKSVCMKHYWPT-UHFFFAOYSA-N 1 2 585.549 5.327 50 0 KKAALO O=C(CSc1[nH][nH+]c(SCC(=O)c2ccc(Br)cc2)c2ncnc1-2)c1ccc(Br)cc1 ZINC000001692100 551689319 /nfs/dbraw/zinc/68/93/19/551689319.db2.gz RJFIMUJKAWDEPE-UHFFFAOYSA-N 1 2 578.311 5.828 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3SCc3ccc(F)cc3)c2cc1OC ZINC000001858079 551716452 /nfs/dbraw/zinc/71/64/52/551716452.db2.gz AWRVETPFXKUUNF-UHFFFAOYSA-N 1 2 598.696 7.544 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000002098194 551762095 /nfs/dbraw/zinc/76/20/95/551762095.db2.gz LKLZRYIWPSGWBV-QJGCUMMJSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000002098194 551762098 /nfs/dbraw/zinc/76/20/98/551762098.db2.gz LKLZRYIWPSGWBV-QJGCUMMJSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cc(OC)c(OC)c(OC)c3)c2cc1OC ZINC000002442248 552119722 /nfs/dbraw/zinc/11/97/22/552119722.db2.gz ZWOBSNLZDLBVGR-UHFFFAOYSA-N 1 2 548.592 5.138 50 0 biogenic,in-vitro KKAALO FC(F)(F)c1cc(Oc2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCC4)cc(C(F)(F)F)c1 ZINC000002644187 552144378 /nfs/dbraw/zinc/14/43/78/552144378.db2.gz JIAOVQGMPDZYEL-UHFFFAOYSA-N 1 2 501.496 6.996 50 0 KKAALO FC(F)(F)c1cc(Oc2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCCC4)cc(C(F)(F)F)c1 ZINC000002645512 552144863 /nfs/dbraw/zinc/14/48/63/552144863.db2.gz KIESMTUYMXPIJL-UHFFFAOYSA-N 1 2 515.523 7.386 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2)c1cccc(C)c1 ZINC000002923124 552221827 /nfs/dbraw/zinc/22/18/27/552221827.db2.gz BWYWTLSIRFWRAP-UHFFFAOYSA-N 1 2 570.158 7.606 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2)c1cccc(C)c1 ZINC000002923124 552221831 /nfs/dbraw/zinc/22/18/31/552221831.db2.gz BWYWTLSIRFWRAP-UHFFFAOYSA-N 1 2 570.158 7.606 50 0 KKAALO CC[N@H+](CCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O)c1ccccc1 ZINC000002971395 552244231 /nfs/dbraw/zinc/24/42/31/552244231.db2.gz KNCYYNPHKZXMOE-UHFFFAOYSA-N 1 2 515.683 5.110 50 0 KKAALO CC[N@@H+](CCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O)c1ccccc1 ZINC000002971395 552244233 /nfs/dbraw/zinc/24/42/33/552244233.db2.gz KNCYYNPHKZXMOE-UHFFFAOYSA-N 1 2 515.683 5.110 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)c1ccccc1S2)c1ccccc1 ZINC000003040376 552272817 /nfs/dbraw/zinc/27/28/17/552272817.db2.gz YWQNYDUSNVSVRY-UHFFFAOYSA-N 1 2 535.713 6.953 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)c1ccccc1S2)c1ccccc1 ZINC000003040376 552272820 /nfs/dbraw/zinc/27/28/20/552272820.db2.gz YWQNYDUSNVSVRY-UHFFFAOYSA-N 1 2 535.713 6.953 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=S)NC(=O)c1c(C)onc1-c1ccccc1Cl)C[N@@H+](Cc1ccccc1)CC2 ZINC000003280058 552335620 /nfs/dbraw/zinc/33/56/20/552335620.db2.gz HGMWSMDSJLRXML-UHFFFAOYSA-N 1 2 595.146 6.227 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=S)NC(=O)c1c(C)onc1-c1ccccc1Cl)C[N@H+](Cc1ccccc1)CC2 ZINC000003280058 552335622 /nfs/dbraw/zinc/33/56/22/552335622.db2.gz HGMWSMDSJLRXML-UHFFFAOYSA-N 1 2 595.146 6.227 50 0 KKAALO COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1 ZINC000003289988 552340135 /nfs/dbraw/zinc/34/01/35/552340135.db2.gz BGIFRZNMGXVDEN-SSEXGKCCSA-N 1 2 525.612 6.585 50 0 KKAALO CCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000003495762 552390386 /nfs/dbraw/zinc/39/03/86/552390386.db2.gz DHIOVFUGMCOUNC-UHFFFAOYSA-N 1 2 542.705 5.466 50 0 KKAALO CCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000003495762 552390388 /nfs/dbraw/zinc/39/03/88/552390388.db2.gz DHIOVFUGMCOUNC-UHFFFAOYSA-N 1 2 542.705 5.466 50 0 KKAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc12 ZINC000003650080 552401594 /nfs/dbraw/zinc/40/15/94/552401594.db2.gz IWKRHKFYVYDJIJ-UHFFFAOYSA-N 1 2 507.425 5.148 50 0 KKAALO COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661432 552407341 /nfs/dbraw/zinc/40/73/41/552407341.db2.gz LPENJPSCQRYZJO-CONSDPRKSA-N 1 2 550.634 5.059 50 0 KKAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc(SCc2ccc(Cl)c(Cl)c2Cl)cc1 ZINC000004118608 552438972 /nfs/dbraw/zinc/43/89/72/552438972.db2.gz CLEZQPGGRFBBKI-UHFFFAOYSA-N 1 2 521.901 6.095 50 0 KKAALO CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1 ZINC000004122949 552441641 /nfs/dbraw/zinc/44/16/41/552441641.db2.gz DGWZOIMYZKIFLX-UHFFFAOYSA-N 1 2 502.644 5.101 50 0 KKAALO CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1Cl ZINC000004122952 552441663 /nfs/dbraw/zinc/44/16/63/552441663.db2.gz HGWDKEOHKMUREP-UHFFFAOYSA-N 1 2 537.089 5.754 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000004766896 552480976 /nfs/dbraw/zinc/48/09/76/552480976.db2.gz GVYFOQZZSSNXER-XZWHSSHBSA-N 1 2 561.748 5.677 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000004766896 552480977 /nfs/dbraw/zinc/48/09/77/552480977.db2.gz GVYFOQZZSSNXER-XZWHSSHBSA-N 1 2 561.748 5.677 50 0 KKAALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cc(Cl)ccc2OC(F)F)n2c([nH+]c3ccccc32)N1 ZINC000004786510 552482057 /nfs/dbraw/zinc/48/20/57/552482057.db2.gz HGGMNMPTKXAHAB-QFIPXVFZSA-N 1 2 515.347 6.872 50 0 KKAALO COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)ccc1OC(F)F ZINC000004786454 552482090 /nfs/dbraw/zinc/48/20/90/552482090.db2.gz CSGHNPXLWMUYFC-RUZDIDTESA-N 1 2 504.537 6.191 50 0 KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000004788283 552482933 /nfs/dbraw/zinc/48/29/33/552482933.db2.gz JQQPZZPICORLBM-VXKWHMMOSA-N 1 2 531.676 5.232 50 0 KKAALO COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000005357878 552499665 /nfs/dbraw/zinc/49/96/65/552499665.db2.gz WGFKABQJYSXKGO-LFVJCYFKSA-N 1 2 539.419 5.436 50 0 KKAALO CCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006072776 552521299 /nfs/dbraw/zinc/52/12/99/552521299.db2.gz SXQUAGLFFFRNDW-UHFFFAOYSA-N 1 2 527.488 6.320 50 0 KKAALO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1 ZINC000006166858 552557263 /nfs/dbraw/zinc/55/72/63/552557263.db2.gz ZXVLYMDPBUNHCQ-UHFFFAOYSA-N 1 2 621.696 9.059 50 0 KKAALO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(OC)c(OC)c4)c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1 ZINC000006166874 552557595 /nfs/dbraw/zinc/55/75/95/552557595.db2.gz VANOHEMRGLMODR-UHFFFAOYSA-N 1 2 625.640 7.779 50 0 KKAALO CCCCc1[nH+]c2ccccc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 ZINC000008439605 553035934 /nfs/dbraw/zinc/03/59/34/553035934.db2.gz HJWOAOPDMJTTCO-UHFFFAOYSA-N 1 2 650.830 9.588 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc21)c1ccccc1 ZINC000008595275 553088697 /nfs/dbraw/zinc/08/86/97/553088697.db2.gz KZVOKADOECDCNM-UHFFFAOYSA-N 1 2 512.654 6.422 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc21)c1ccccc1 ZINC000008595275 553088700 /nfs/dbraw/zinc/08/87/00/553088700.db2.gz KZVOKADOECDCNM-UHFFFAOYSA-N 1 2 512.654 6.422 50 0 KKAALO COc1cc(OC)cc(C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)c1 ZINC000008741257 553132698 /nfs/dbraw/zinc/13/26/98/553132698.db2.gz HLLCZXOLUFPWAK-UHFFFAOYSA-N 1 2 518.566 5.130 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1)c1ccccc1 ZINC000008814229 553151352 /nfs/dbraw/zinc/15/13/52/553151352.db2.gz LMIIBMAXYHRVPX-UHFFFAOYSA-N 1 2 503.064 5.475 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1)c1ccccc1 ZINC000008814229 553151353 /nfs/dbraw/zinc/15/13/53/553151353.db2.gz LMIIBMAXYHRVPX-UHFFFAOYSA-N 1 2 503.064 5.475 50 0 KKAALO Cc1cc(C)cc(N2C(=O)CS[C@@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)c1 ZINC000008867593 553170815 /nfs/dbraw/zinc/17/08/15/553170815.db2.gz VBFHJBUDCPKKDW-WJOKGBTCSA-N 1 2 511.691 5.495 50 0 KKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc12 ZINC000009153330 553214630 /nfs/dbraw/zinc/21/46/30/553214630.db2.gz AVWIPNWJJLIITQ-UHFFFAOYSA-N 1 2 501.211 7.608 50 0 KKAALO CCOc1cc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)ccc1O ZINC000011997610 553349882 /nfs/dbraw/zinc/34/98/82/553349882.db2.gz VVVIABKSMJHCJO-IRLDBZIGSA-N 1 2 520.680 5.478 50 0 KKAALO CCOc1cc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)ccc1O ZINC000011997610 553349884 /nfs/dbraw/zinc/34/98/84/553349884.db2.gz VVVIABKSMJHCJO-IRLDBZIGSA-N 1 2 520.680 5.478 50 0 KKAALO Cc1ccsc1C(=O)N1CCC(Oc2cccc(C[N@H+](C)Cc3nnc(-c4ccccc4)o3)c2)CC1 ZINC000012185735 553353559 /nfs/dbraw/zinc/35/35/59/553353559.db2.gz UVDOLWWMYIFMAV-UHFFFAOYSA-N 1 2 502.640 5.422 50 0 KKAALO Cc1ccsc1C(=O)N1CCC(Oc2cccc(C[N@@H+](C)Cc3nnc(-c4ccccc4)o3)c2)CC1 ZINC000012185735 553353562 /nfs/dbraw/zinc/35/35/62/553353562.db2.gz UVDOLWWMYIFMAV-UHFFFAOYSA-N 1 2 502.640 5.422 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)[C@H]3[C@H](C=C(C)C)C3(C)C)c2cc1OC ZINC000012363880 553359463 /nfs/dbraw/zinc/35/94/63/553359463.db2.gz XYFLARFQYOZJGT-RBTNQOKQSA-N 1 2 504.627 6.037 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2Cl)c(OC)cc1Cl ZINC000012416683 553365319 /nfs/dbraw/zinc/36/53/19/553365319.db2.gz VMSLNHQZLNXELT-XMMPIXPASA-N 1 2 509.393 6.288 50 0 KKAALO C[N@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)Cc1ccc(Br)cc1 ZINC000012529010 553384796 /nfs/dbraw/zinc/38/47/96/553384796.db2.gz IPPACPBTOAMJFO-NDEPHWFRSA-N 1 2 512.451 6.412 50 0 KKAALO C[N@@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)Cc1ccc(Br)cc1 ZINC000012529010 553384797 /nfs/dbraw/zinc/38/47/97/553384797.db2.gz IPPACPBTOAMJFO-NDEPHWFRSA-N 1 2 512.451 6.412 50 0 KKAALO CCCCn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1[C@H](CC)[NH+](C)C ZINC000012532674 553386763 /nfs/dbraw/zinc/38/67/63/553386763.db2.gz LSHHNPFVARTOLF-NRFANRHFSA-N 1 2 518.152 6.626 50 0 KKAALO CC(C)=CCC[C@@H](C)CCSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1C[NH+]1CCN(c2c(C)cccc2C)CC1 ZINC000012955458 553429546 /nfs/dbraw/zinc/42/95/46/553429546.db2.gz VZLNONALOXPIDN-WBDWPWCHSA-N 1 2 588.818 6.857 50 0 KKAALO CCOC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000013121308 553449411 /nfs/dbraw/zinc/44/94/11/553449411.db2.gz XDXDIJWDEKYOKV-UHFFFAOYSA-N 1 2 519.692 6.328 50 0 KKAALO COc1ccccc1-c1cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c2cc(Br)ccc2n1 ZINC000013321645 553458458 /nfs/dbraw/zinc/45/84/58/553458458.db2.gz BYDJBRLPEXWYSV-UHFFFAOYSA-N 1 2 522.468 5.692 50 0 KKAALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000013640754 553479279 /nfs/dbraw/zinc/47/92/79/553479279.db2.gz QGAUQNLGVSMJLO-UHFFFAOYSA-N 1 2 515.397 5.100 50 0 KKAALO CCc1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1 ZINC000015303696 553530739 /nfs/dbraw/zinc/53/07/39/553530739.db2.gz GWKYKCZXYQRFGJ-UHFFFAOYSA-N 1 2 516.594 5.440 50 0 KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 ZINC000016711569 553574962 /nfs/dbraw/zinc/57/49/62/553574962.db2.gz YWYXLUIURKRYSV-KQWNVCNZSA-N 1 2 509.393 5.427 50 0 KKAALO C[N@@H+]1CCO[C@H](CN(Cc2csc(-c3ccccc3F)n2)Cc2csc(-c3ccccc3F)n2)C1 ZINC000069652977 553593543 /nfs/dbraw/zinc/59/35/43/553593543.db2.gz JMZVEVOMTXEXRB-FQEVSTJZSA-N 1 2 512.651 5.545 50 0 KKAALO C[N@H+]1CCO[C@H](CN(Cc2csc(-c3ccccc3F)n2)Cc2csc(-c3ccccc3F)n2)C1 ZINC000069652977 553593546 /nfs/dbraw/zinc/59/35/46/553593546.db2.gz JMZVEVOMTXEXRB-FQEVSTJZSA-N 1 2 512.651 5.545 50 0 KKAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@H+](C)CC3)OCO2 ZINC000070707735 553631541 /nfs/dbraw/zinc/63/15/41/553631541.db2.gz MPVUVOBRYCOPDY-XHOIAZNESA-N 1 2 530.456 5.595 50 0 biogenic KKAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@@H+](C)CC3)OCO2 ZINC000070707735 553631544 /nfs/dbraw/zinc/63/15/44/553631544.db2.gz MPVUVOBRYCOPDY-XHOIAZNESA-N 1 2 530.456 5.595 50 0 biogenic KKAALO Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CC[C@@H](C(C)(C)C)C2 ZINC000020418419 553647698 /nfs/dbraw/zinc/64/76/98/553647698.db2.gz RCFBXVMRCYXQBS-XMMPIXPASA-N 1 2 529.750 6.418 50 0 KKAALO COc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc3c(c2)c(C(C)=O)c(C)n3-c2ccc(C)cc2)CC1 ZINC000020440039 553649219 /nfs/dbraw/zinc/64/92/19/553649219.db2.gz KTQLJAMIFCXEID-SANMLTNESA-N 1 2 527.665 5.020 50 0 KKAALO O=C(Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2cccs2)on1 ZINC000020464686 553656698 /nfs/dbraw/zinc/65/66/98/553656698.db2.gz RASVRTDWBOKQTB-UHFFFAOYSA-N 1 2 512.591 5.360 50 0 KKAALO CC[C@@H]([NH2+]CCc1c[nH]c[nH+]1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000020573353 553674910 /nfs/dbraw/zinc/67/49/10/553674910.db2.gz FVYDEFFRIPCAPW-XXBNENTESA-N 1 2 525.103 5.395 50 0 KKAALO Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OC[N@H+](CC(c1ccccc1)c1ccccc1)C3 ZINC000020610324 553678747 /nfs/dbraw/zinc/67/87/47/553678747.db2.gz IFTZQVPRMYXWIN-UHFFFAOYSA-N 1 2 501.626 6.985 50 0 biogenic KKAALO Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OC[N@@H+](CC(c1ccccc1)c1ccccc1)C3 ZINC000020610324 553678748 /nfs/dbraw/zinc/67/87/48/553678748.db2.gz IFTZQVPRMYXWIN-UHFFFAOYSA-N 1 2 501.626 6.985 50 0 biogenic KKAALO COc1cccc(-c2nc3ccc(-c4ccc(Cl)cc4C)cn3c2CCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000085422821 553681660 /nfs/dbraw/zinc/68/16/60/553681660.db2.gz UMUABLCLDVHZAG-UHFFFAOYSA-N 1 2 533.072 5.020 50 0 KKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1c(C)cccc1CC)CC(C)(C)O2 ZINC000020725509 553690009 /nfs/dbraw/zinc/69/00/09/553690009.db2.gz FJHNSLXXMNVNAP-VWLOTQADSA-N 1 2 511.732 5.590 50 0 KKAALO C[C@H]1CC(C)(C)NC(=S)N1CCCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020107483 553690579 /nfs/dbraw/zinc/69/05/79/553690579.db2.gz KRLZEYZJEITFQG-HFZDXXHNSA-N 1 2 513.151 5.101 50 0 KKAALO COc1cccc([C@@H]2[NH2+][C@H](c3cccc(OC)c3OC)C3C(=O)C2[C@@H](c2cccc(OC)c2OC)N[C@@H]3c2cccc(OC)c2OC)c1OC ZINC000095100683 553699383 /nfs/dbraw/zinc/69/93/83/553699383.db2.gz VAYXHRUVUUPVJG-FFDVQFSJSA-N 1 2 684.786 6.028 50 0 KKAALO CC(C)Oc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021162238 553708299 /nfs/dbraw/zinc/70/82/99/553708299.db2.gz DSNHJYQFNWZSNW-UHFFFAOYSA-N 1 2 500.618 5.544 50 0 KKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cc(C)ccc3C)CC2)cc1 ZINC000021162567 553708633 /nfs/dbraw/zinc/70/86/33/553708633.db2.gz ZBQOOVANOXEBMP-UHFFFAOYSA-N 1 2 510.682 6.023 50 0 KKAALO CCN(CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1)c1ccccc1 ZINC000021162632 553708700 /nfs/dbraw/zinc/70/87/00/553708700.db2.gz HVDZTMSLZFSYEQ-UHFFFAOYSA-N 1 2 509.698 5.561 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)Nc1ccc(Cl)cc1C(F)(F)F ZINC000021526165 553710414 /nfs/dbraw/zinc/71/04/14/553710414.db2.gz SYSAZUXQEWRGGC-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)Nc1ccc(Cl)cc1C(F)(F)F ZINC000021526165 553710416 /nfs/dbraw/zinc/71/04/16/553710416.db2.gz SYSAZUXQEWRGGC-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc(OC)c1O ZINC000096021969 553718692 /nfs/dbraw/zinc/71/86/92/553718692.db2.gz COGFXMWHYDPXNN-PMERELPUSA-N 1 2 543.627 6.521 50 0 KKAALO COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)ccc1OCc1ccccc1 ZINC000096021960 553718736 /nfs/dbraw/zinc/71/87/36/553718736.db2.gz VQOKERKJPLGCKP-DIPNUNPCSA-N 1 2 603.726 8.386 50 0 KKAALO CCCCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1 ZINC000096021966 553718738 /nfs/dbraw/zinc/71/87/38/553718738.db2.gz GOQMYUSMXBWROS-MGBGTMOVSA-N 1 2 539.683 7.977 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)cc1 ZINC000096287447 553738325 /nfs/dbraw/zinc/73/83/25/553738325.db2.gz ZRISHNRMEZEOHX-UHFFFAOYSA-N 1 2 520.658 5.890 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096289045 553741178 /nfs/dbraw/zinc/74/11/78/553741178.db2.gz LXLCBOMWZBNMQX-UHFFFAOYSA-N 1 2 520.633 5.926 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)C3CC3)CC2)cc1 ZINC000096289556 553741680 /nfs/dbraw/zinc/74/16/80/553741680.db2.gz CDUNKNTWAHAGPS-UHFFFAOYSA-N 1 2 522.674 5.946 50 0 KKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccc(C(C)=O)cc4)cn32)CC1 ZINC000096294103 553747524 /nfs/dbraw/zinc/74/75/24/553747524.db2.gz AICZWQGBLIAFCQ-UHFFFAOYSA-N 1 2 501.030 5.579 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316738 553749835 /nfs/dbraw/zinc/74/98/35/553749835.db2.gz TYQOMVMYCMJGPU-UHFFFAOYSA-N 1 2 502.968 5.573 50 0 KKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl ZINC000096317389 553750100 /nfs/dbraw/zinc/75/01/00/553750100.db2.gz WNPHWUDSMPOAMG-UHFFFAOYSA-N 1 2 515.460 5.983 50 0 KKAALO O[C@@H](Cn1c2ccccc2c2ccccc21)C[NH+]1CCN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000022795952 553750772 /nfs/dbraw/zinc/75/07/72/553750772.db2.gz JSINNAXMFTZUHV-FTJBHMTQSA-N 1 2 601.578 6.249 50 0 KKAALO O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000022795952 553750778 /nfs/dbraw/zinc/75/07/78/553750778.db2.gz JSINNAXMFTZUHV-FTJBHMTQSA-N 1 2 601.578 6.249 50 0 KKAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000022852770 553761618 /nfs/dbraw/zinc/76/16/18/553761618.db2.gz OWVPPXBOKMVXOS-MUUNZHRXSA-N 1 2 555.704 5.319 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Cl)c1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852792 553761876 /nfs/dbraw/zinc/76/18/76/553761876.db2.gz UDVYFVWVGXUESR-AREMUKBSSA-N 1 2 530.097 5.955 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153734 553770730 /nfs/dbraw/zinc/77/07/30/553770730.db2.gz NYDSNRQAPQFRNW-UHFFFAOYSA-N 1 2 510.615 5.576 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153734 553770731 /nfs/dbraw/zinc/77/07/31/553770731.db2.gz NYDSNRQAPQFRNW-UHFFFAOYSA-N 1 2 510.615 5.576 50 0 KKAALO CCOC(=O)CCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023305480 553772347 /nfs/dbraw/zinc/77/23/47/553772347.db2.gz IEZHEDXAEILIIH-QHCPKHFHSA-N 1 2 526.983 5.104 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335993 553774175 /nfs/dbraw/zinc/77/41/75/553774175.db2.gz FWMDKGSPYIKWRV-HHHXNRCGSA-N 1 2 512.481 6.087 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023424910 553775114 /nfs/dbraw/zinc/77/51/14/553775114.db2.gz KQJMFISDJZWZQJ-HHHXNRCGSA-N 1 2 515.000 5.237 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023434124 553776503 /nfs/dbraw/zinc/77/65/03/553776503.db2.gz CNGBRMOCHYJQMX-RUZDIDTESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023434525 553776538 /nfs/dbraw/zinc/77/65/38/553776538.db2.gz CCLZWRMAOYEIIB-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023434983 553776728 /nfs/dbraw/zinc/77/67/28/553776728.db2.gz USEFBXDAFKIMTJ-VWLOTQADSA-N 1 2 500.973 5.343 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000023439183 553777724 /nfs/dbraw/zinc/77/77/24/553777724.db2.gz HPINEGQXXLNRAX-NDEPHWFRSA-N 1 2 524.061 5.773 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023440186 553778257 /nfs/dbraw/zinc/77/82/57/553778257.db2.gz MXPHGNGBZVQJLX-HHHXNRCGSA-N 1 2 522.045 5.543 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1Cl ZINC000023450282 553781883 /nfs/dbraw/zinc/78/18/83/553781883.db2.gz DSYRUMHLHVAJLD-SANMLTNESA-N 1 2 521.029 5.039 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023451211 553782232 /nfs/dbraw/zinc/78/22/32/553782232.db2.gz PXUCZAOCQFKCQR-RUZDIDTESA-N 1 2 521.029 5.191 50 0 KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4Cl)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948013 553790457 /nfs/dbraw/zinc/79/04/57/553790457.db2.gz VJUDEYXUAKDBCY-UHFFFAOYSA-N 1 2 548.912 6.838 50 0 KKAALO Cc1ccccc1OCC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025142605 553793630 /nfs/dbraw/zinc/79/36/30/553793630.db2.gz SWRWFPCCYXIDEK-UHFFFAOYSA-N 1 2 503.002 5.089 50 0 KKAALO CO[C@H](C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(Cl)c4)n3)cc2)CC1)c1ccccc1 ZINC000025142914 553793723 /nfs/dbraw/zinc/79/37/23/553793723.db2.gz JLOUUITUJZOZEM-VWLOTQADSA-N 1 2 503.002 5.089 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)c2ccc(Cl)cc2)c1 ZINC000025144616 553794423 /nfs/dbraw/zinc/79/44/23/553794423.db2.gz FAWFSIQUEXYKET-MUUNZHRXSA-N 1 2 519.041 6.119 50 0 KKAALO O=C(c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025147877 553795587 /nfs/dbraw/zinc/79/55/87/553795587.db2.gz XIFPSZKOVMBINP-UHFFFAOYSA-N 1 2 511.384 5.808 50 0 KKAALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000027569612 553835002 /nfs/dbraw/zinc/83/50/02/553835002.db2.gz VXSJBXCIUVOBQN-XMMPIXPASA-N 1 2 515.723 6.109 50 0 KKAALO CC(C)CN(CC(=O)Nc1nc(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)cc1Cl ZINC000097956110 553836026 /nfs/dbraw/zinc/83/60/26/553836026.db2.gz AXQSTVVSTOMQLY-RMKNXTFCSA-N 1 2 628.626 5.587 50 0 KKAALO O=C(c1cccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)c1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097956364 553838504 /nfs/dbraw/zinc/83/85/04/553838504.db2.gz BASCNLITSHHRGS-ONUIUJJFSA-N 1 2 550.055 5.674 50 0 KKAALO Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000097957098 553844500 /nfs/dbraw/zinc/84/45/00/553844500.db2.gz NSDWMGOUTADWSM-UHFFFAOYSA-N 1 2 537.710 6.289 50 0 KKAALO Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000097957098 553844502 /nfs/dbraw/zinc/84/45/02/553844502.db2.gz NSDWMGOUTADWSM-UHFFFAOYSA-N 1 2 537.710 6.289 50 0 KKAALO O=C([C@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097957286 553845493 /nfs/dbraw/zinc/84/54/93/553845493.db2.gz OFJUCKDLZGERMS-AHXGSBRSSA-N 1 2 567.133 5.923 50 0 KKAALO COC(=O)c1c(/C=C/C(=C\[NH+](C)C)c2onc(-c3c(F)cccc3Cl)c2C(=O)OC)onc1-c1c(F)cccc1Cl ZINC000097957332 553845725 /nfs/dbraw/zinc/84/57/25/553845725.db2.gz LXNBARRDPQYXCH-LDHFCIDVSA-N 1 2 604.393 6.771 50 0 KKAALO COc1cc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC ZINC000097963918 553895355 /nfs/dbraw/zinc/89/53/55/553895355.db2.gz UWKPAXNPTPWIMX-MUUNZHRXSA-N 1 2 585.730 5.327 50 0 KKAALO COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC ZINC000097963919 553895387 /nfs/dbraw/zinc/89/53/87/553895387.db2.gz UWKPAXNPTPWIMX-NDEPHWFRSA-N 1 2 585.730 5.327 50 0 KKAALO COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1OC ZINC000097964878 553901236 /nfs/dbraw/zinc/90/12/36/553901236.db2.gz ANCVBZCVDULNMN-CSKARUKUSA-N 1 2 544.604 5.529 50 0 KKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(Br)c4)cc3)[nH+]c(C)n2)cc1 ZINC000033355682 553936119 /nfs/dbraw/zinc/93/61/19/553936119.db2.gz JZKXVFGJDFELJO-UHFFFAOYSA-N 1 2 524.444 6.144 50 0 KKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(Br)c4)cc3)nc(C)[nH+]2)cc1 ZINC000033355682 553936122 /nfs/dbraw/zinc/93/61/22/553936122.db2.gz JZKXVFGJDFELJO-UHFFFAOYSA-N 1 2 524.444 6.144 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1C ZINC000033356179 553939730 /nfs/dbraw/zinc/93/97/30/553939730.db2.gz WAZDGRCWBKNTQD-YTTGMZPUSA-N 1 2 556.106 6.227 50 0 KKAALO Cc1ccccc1CSC1=[NH+][C@@H](c2cccc(Br)c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc(Br)c2)N1 ZINC000033357608 553949234 /nfs/dbraw/zinc/94/92/34/553949234.db2.gz ZGAYXYKGKIICMC-VXKWHMMOSA-N 1 2 642.373 6.388 50 0 KKAALO Cc1ccccc1CSC1=[NH+][C@H](c2cccc(Br)c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc(Br)c2)N1 ZINC000033357606 553949383 /nfs/dbraw/zinc/94/93/83/553949383.db2.gz ZGAYXYKGKIICMC-SZPZYZBQSA-N 1 2 642.373 6.388 50 0 KKAALO Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000033447106 553960402 /nfs/dbraw/zinc/96/04/02/553960402.db2.gz FAAHGUUHIVXMCT-DEOSSOPVSA-N 1 2 503.693 5.579 50 0 KKAALO Cc1cccc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCN(c5cccc(Cl)c5C)CC4)ccc3c2=O)c1 ZINC000097971410 553962396 /nfs/dbraw/zinc/96/23/96/553962396.db2.gz DERZRMNLXFIIML-QFIPXVFZSA-N 1 2 535.040 5.417 50 0 KKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000033762328 553972730 /nfs/dbraw/zinc/97/27/30/553972730.db2.gz XTKJBPRJAYSRFD-UHFFFAOYSA-N 1 2 500.668 5.047 50 0 KKAALO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)nc1 ZINC000034681522 553985052 /nfs/dbraw/zinc/98/50/52/553985052.db2.gz XWSDTUXBABDLSY-UHFFFAOYSA-N 1 2 504.940 5.094 50 0 KKAALO Cc1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000034787521 554005036 /nfs/dbraw/zinc/00/50/36/554005036.db2.gz POWXQBDPWFETJT-HHHXNRCGSA-N 1 2 508.087 5.032 50 0 KKAALO Cc1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000034787521 554005038 /nfs/dbraw/zinc/00/50/38/554005038.db2.gz POWXQBDPWFETJT-HHHXNRCGSA-N 1 2 508.087 5.032 50 0 KKAALO CCCCc1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788701 554006345 /nfs/dbraw/zinc/00/63/45/554006345.db2.gz CWESWTBQESPKOQ-SSEXGKCCSA-N 1 2 533.713 5.552 50 0 KKAALO CCCCc1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788701 554006347 /nfs/dbraw/zinc/00/63/47/554006347.db2.gz CWESWTBQESPKOQ-SSEXGKCCSA-N 1 2 533.713 5.552 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000034795863 554008840 /nfs/dbraw/zinc/00/88/40/554008840.db2.gz LKLZRYIWPSGWBV-ZGZOUGAKSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000034795863 554008843 /nfs/dbraw/zinc/00/88/43/554008843.db2.gz LKLZRYIWPSGWBV-ZGZOUGAKSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO O=C(NCC[NH+]1CCN(C(=O)/C(=C/c2ccc(OC(F)F)cc2)c2ccccc2)CC1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000097983929 554013164 /nfs/dbraw/zinc/01/31/64/554013164.db2.gz MATVPMDXTXKHOF-BCEWYCLDSA-N 1 2 673.707 6.931 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000034829909 554013586 /nfs/dbraw/zinc/01/35/86/554013586.db2.gz KJPWSPVSZGFVNS-LGGPFLRQSA-N 1 2 533.713 5.505 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000034829909 554013582 /nfs/dbraw/zinc/01/35/82/554013582.db2.gz KJPWSPVSZGFVNS-LGGPFLRQSA-N 1 2 533.713 5.505 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829973 554014087 /nfs/dbraw/zinc/01/40/87/554014087.db2.gz YAKRMDUBMCJRFO-NGOKVRLYSA-N 1 2 520.674 5.162 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829973 554014090 /nfs/dbraw/zinc/01/40/90/554014090.db2.gz YAKRMDUBMCJRFO-NGOKVRLYSA-N 1 2 520.674 5.162 50 0 KKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3ccc(I)cc3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000097984522 554017452 /nfs/dbraw/zinc/01/74/52/554017452.db2.gz CQGSODXACFPJRE-XIFFEERXSA-N 1 2 569.471 8.387 50 0 KKAALO O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1[NH+]1CCN(C(=S)Nc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000097985325 554022713 /nfs/dbraw/zinc/02/27/13/554022713.db2.gz GCRCSGPUZRHKPJ-WUFINQPMSA-N 1 2 563.148 5.582 50 0 KKAALO NC(=O)c1c2c(sc1NC(=O)c1ccc(-c3nc4ccccc4s3)s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000097986522 554024964 /nfs/dbraw/zinc/02/49/64/554024964.db2.gz PKSRDHVMKUNZAV-UHFFFAOYSA-N 1 2 530.700 5.996 50 0 KKAALO NC(=O)c1c2c(sc1NC(=O)c1ccc(-c3nc4ccccc4s3)s1)C[N@H+](Cc1ccccc1)CC2 ZINC000097986522 554024966 /nfs/dbraw/zinc/02/49/66/554024966.db2.gz PKSRDHVMKUNZAV-UHFFFAOYSA-N 1 2 530.700 5.996 50 0 KKAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cnc(-c4ccc5c(c4)OCO5)nc3Nc3ccccc3F)CC2)cc1 ZINC000034921958 554031932 /nfs/dbraw/zinc/03/19/32/554031932.db2.gz AVFOVCKHIWGLHC-UHFFFAOYSA-N 1 2 525.584 5.021 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035108384 554034938 /nfs/dbraw/zinc/03/49/38/554034938.db2.gz IJDJRQRPBKVVIL-UHFFFAOYSA-N 1 2 532.153 7.503 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035108384 554034941 /nfs/dbraw/zinc/03/49/41/554034941.db2.gz IJDJRQRPBKVVIL-UHFFFAOYSA-N 1 2 532.153 7.503 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+]([C@H]3c4cccc5cccc(c45)[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000097999371 554042623 /nfs/dbraw/zinc/04/26/23/554042623.db2.gz KVVMHQBSBJWTNA-WDYNHAJCSA-N 1 2 562.091 5.034 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H]([NH2+][C@@H](C)c1ccccc1)c1ccccc1 ZINC000098000229 554049328 /nfs/dbraw/zinc/04/93/28/554049328.db2.gz NKVHINDRYIMFQH-PQJQRBKSSA-N 1 2 567.795 10.184 50 0 KKAALO Cc1ccc(-c2nnc(Nc3ccc4ccccc4c3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035447299 554055719 /nfs/dbraw/zinc/05/57/19/554055719.db2.gz VWNXRFCVXKRQLO-UHFFFAOYSA-N 1 2 523.662 5.438 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)C(=O)c3c4ccccc4[nH]c3-c3ccccc3)c2cc1OC ZINC000098005843 554059208 /nfs/dbraw/zinc/05/92/08/554059208.db2.gz SEZOKWIEPUWVNJ-UHFFFAOYSA-N 1 2 601.659 6.830 50 0 KKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@@H](c2ccco2)N2CCOCC2)cc1 ZINC000035681702 554062986 /nfs/dbraw/zinc/06/29/86/554062986.db2.gz OIAUIXFTAOFKPX-SANMLTNESA-N 1 2 509.610 5.565 50 0 KKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(I)c2)c(C)c1 ZINC000098009088 554069413 /nfs/dbraw/zinc/06/94/13/554069413.db2.gz XRUMGENFIOUEDQ-DEOSSOPVSA-N 1 2 534.401 6.185 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(Cl)c1)NCC[NH+]1CCOCC1 ZINC000035768495 554072213 /nfs/dbraw/zinc/07/22/13/554072213.db2.gz NPQZLSBEUIXMOF-MHZLTWQESA-N 1 2 520.048 5.453 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(Cl)c1)NCC[NH+]1CCOCC1 ZINC000035768497 554072250 /nfs/dbraw/zinc/07/22/50/554072250.db2.gz NPQZLSBEUIXMOF-HHHXNRCGSA-N 1 2 520.048 5.453 50 0 KKAALO Cc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769475 554072517 /nfs/dbraw/zinc/07/25/17/554072517.db2.gz WFZCBIKYWFVYAI-UHFFFAOYSA-N 1 2 507.059 5.002 50 0 KKAALO Cc1nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769303 554072527 /nfs/dbraw/zinc/07/25/27/554072527.db2.gz FBAUKRALVSDMID-UHFFFAOYSA-N 1 2 520.121 6.939 50 0 KKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000098010739 554074103 /nfs/dbraw/zinc/07/41/03/554074103.db2.gz DKWHGPUSCFASLO-UHFFFAOYSA-N 1 2 535.044 5.975 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035806951 554075984 /nfs/dbraw/zinc/07/59/84/554075984.db2.gz FXXVGWGCGXURKK-UHFFFAOYSA-N 1 2 513.867 5.317 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCC(C)C)cs2)cc1 ZINC000035815624 554078327 /nfs/dbraw/zinc/07/83/27/554078327.db2.gz BCAUXPBMMGKSAK-UHFFFAOYSA-N 1 2 511.735 7.062 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCC(C)C)cs2)cc1 ZINC000035815624 554078323 /nfs/dbraw/zinc/07/83/23/554078323.db2.gz BCAUXPBMMGKSAK-UHFFFAOYSA-N 1 2 511.735 7.062 50 0 KKAALO CC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c1)C(=O)CO2 ZINC000035829602 554079861 /nfs/dbraw/zinc/07/98/61/554079861.db2.gz JXKCFPOLGQQENB-XYOKQWHBSA-N 1 2 523.677 5.381 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000035843226 554081727 /nfs/dbraw/zinc/08/17/27/554081727.db2.gz HQDHJBQIXIOHIM-UHFFFAOYSA-N 1 2 509.821 5.066 50 0 KKAALO CCn1cc([C@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cccc(OC)c2)c2ccccc21 ZINC000035872443 554086697 /nfs/dbraw/zinc/08/66/97/554086697.db2.gz LEGCLYQYOGBJNZ-HHHXNRCGSA-N 1 2 525.649 5.265 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3cccc4ccccc43)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887732 554088903 /nfs/dbraw/zinc/08/89/03/554088903.db2.gz XCWCKUULXHGORQ-UHFFFAOYSA-N 1 2 504.556 5.819 50 0 KKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000035889447 554089654 /nfs/dbraw/zinc/08/96/54/554089654.db2.gz DEQDAHBPBJQFRQ-UHFFFAOYSA-N 1 2 510.604 6.474 50 0 KKAALO Cn1cc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000035891743 554090945 /nfs/dbraw/zinc/09/09/45/554090945.db2.gz ITSIBSIILIFDPJ-MSMCMOKRSA-N 1 2 531.622 6.577 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)NCc3ccccc3)cc2)[nH+]1 ZINC000098015024 554095187 /nfs/dbraw/zinc/09/51/87/554095187.db2.gz ORIAPIQCHRWGTE-UHFFFAOYSA-N 1 2 558.151 6.241 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NC[C@H]3CCCO3)c2)[nH+]1 ZINC000098015058 554095586 /nfs/dbraw/zinc/09/55/86/554095586.db2.gz GNHFWPDAWKPPQH-XMMPIXPASA-N 1 2 552.144 5.220 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)o2)C1 ZINC000098015241 554097197 /nfs/dbraw/zinc/09/71/97/554097197.db2.gz CKOCWWNLZQZPGT-OAQYLSRUSA-N 1 2 617.694 5.431 50 0 KKAALO CC(C)(C)c1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(SCc2ccc(C(=O)N3CCCC3)cc2)n1 ZINC000098015358 554098534 /nfs/dbraw/zinc/09/85/34/554098534.db2.gz REXAZIITVGKLEB-UHFFFAOYSA-N 1 2 573.763 5.353 50 0 KKAALO CC(C)(C)c1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)n1 ZINC000098015356 554098575 /nfs/dbraw/zinc/09/85/75/554098575.db2.gz LSKRTCBDNFLZLU-SANMLTNESA-N 1 2 603.789 5.026 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000098015414 554099231 /nfs/dbraw/zinc/09/92/31/554099231.db2.gz JTQVWLGLXXBIPF-DEOSSOPVSA-N 1 2 552.144 5.275 50 0 KKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000098021411 554118654 /nfs/dbraw/zinc/11/86/54/554118654.db2.gz SVQDCEZVTNJFSH-UHFFFAOYSA-N 1 2 550.547 6.884 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N(C)Cc4ccccc4)c(C)c(C)[nH+]3)c2)C1 ZINC000036029244 554141827 /nfs/dbraw/zinc/14/18/27/554141827.db2.gz GKQQZHRSZQZUJY-SANMLTNESA-N 1 2 532.710 5.437 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@@H]4C)cc(CC)[nH+]3)c2)CC1 ZINC000036038523 554146791 /nfs/dbraw/zinc/14/67/91/554146791.db2.gz MSGFZRYSPKTLHQ-FQEVSTJZSA-N 1 2 510.704 5.125 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCc3ccco3)c2)[nH+]1 ZINC000036038715 554146813 /nfs/dbraw/zinc/14/68/13/554146813.db2.gz CVGSZCORYZIEHI-UHFFFAOYSA-N 1 2 517.630 5.066 50 0 KKAALO CCNC(=O)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C)[nH+]2)cc1 ZINC000036053841 554158733 /nfs/dbraw/zinc/15/87/33/554158733.db2.gz XVUSTOFTESHQNA-UHFFFAOYSA-N 1 2 515.605 5.172 50 0 KKAALO CCN(C)C(=O)c1cccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C)[nH+]2)c1 ZINC000036053875 554159042 /nfs/dbraw/zinc/15/90/42/554159042.db2.gz QQDUXFVUIHXGKM-UHFFFAOYSA-N 1 2 529.632 5.515 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CSc3nnc(-c4cccs4)o3)c2cc1OC ZINC000098048349 554161262 /nfs/dbraw/zinc/16/12/62/554161262.db2.gz ALUUCPKJQPZRIB-UHFFFAOYSA-N 1 2 578.672 5.702 50 0 KKAALO O=C(c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)N1CCCC1 ZINC000036064007 554162610 /nfs/dbraw/zinc/16/26/10/554162610.db2.gz OFHDEVXZCCWYJN-UHFFFAOYSA-N 1 2 520.633 6.429 50 0 KKAALO O=C(c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)N1CCCC1 ZINC000036064007 554162614 /nfs/dbraw/zinc/16/26/14/554162614.db2.gz OFHDEVXZCCWYJN-UHFFFAOYSA-N 1 2 520.633 6.429 50 0 KKAALO CCOc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)cc1 ZINC000036065635 554164453 /nfs/dbraw/zinc/16/44/53/554164453.db2.gz OBNXSZNKWAOTMM-QHCPKHFHSA-N 1 2 522.649 6.291 50 0 KKAALO CCOc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)cc1 ZINC000036065635 554164458 /nfs/dbraw/zinc/16/44/58/554164458.db2.gz OBNXSZNKWAOTMM-QHCPKHFHSA-N 1 2 522.649 6.291 50 0 KKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083149 554175018 /nfs/dbraw/zinc/17/50/18/554175018.db2.gz QLBUXGNRAIKZJQ-LJQANCHMSA-N 1 2 511.519 6.526 50 0 KKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083149 554175020 /nfs/dbraw/zinc/17/50/20/554175020.db2.gz QLBUXGNRAIKZJQ-LJQANCHMSA-N 1 2 511.519 6.526 50 0 KKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083148 554175038 /nfs/dbraw/zinc/17/50/38/554175038.db2.gz QLBUXGNRAIKZJQ-IBGZPJMESA-N 1 2 511.519 6.526 50 0 KKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083148 554175040 /nfs/dbraw/zinc/17/50/40/554175040.db2.gz QLBUXGNRAIKZJQ-IBGZPJMESA-N 1 2 511.519 6.526 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccco3)Cc3ccccc3)o2)c2ccc(OC)cc2)cc1 ZINC000036145488 554197786 /nfs/dbraw/zinc/19/77/86/554197786.db2.gz RJCMZENHNXBGTI-UHFFFAOYSA-N 1 2 509.602 6.376 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccco3)Cc3ccccc3)o2)c2ccc(OC)cc2)cc1 ZINC000036145488 554197790 /nfs/dbraw/zinc/19/77/90/554197790.db2.gz RJCMZENHNXBGTI-UHFFFAOYSA-N 1 2 509.602 6.376 50 0 KKAALO COc1cccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)c1 ZINC000036203312 554201214 /nfs/dbraw/zinc/20/12/14/554201214.db2.gz RYESVZKQGDZFIW-UHFFFAOYSA-N 1 2 515.556 6.646 50 0 KKAALO COc1cccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)c1 ZINC000036203312 554201211 /nfs/dbraw/zinc/20/12/11/554201211.db2.gz RYESVZKQGDZFIW-UHFFFAOYSA-N 1 2 515.556 6.646 50 0 KKAALO Cc1ccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)s1 ZINC000036203525 554201255 /nfs/dbraw/zinc/20/12/55/554201255.db2.gz AKAPYUWVXURCMA-UHFFFAOYSA-N 1 2 505.586 7.007 50 0 KKAALO Cc1ccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)s1 ZINC000036203525 554201250 /nfs/dbraw/zinc/20/12/50/554201250.db2.gz AKAPYUWVXURCMA-UHFFFAOYSA-N 1 2 505.586 7.007 50 0 KKAALO COc1ccc(Oc2c(C[N@H+](Cc3ccco3)C[C@H](O)COC(C)(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302518 554212302 /nfs/dbraw/zinc/21/23/02/554212302.db2.gz HIQBOHJZHXSNEA-DEOSSOPVSA-N 1 2 519.642 5.753 50 0 KKAALO COc1ccc(Oc2c(C[N@@H+](Cc3ccco3)C[C@H](O)COC(C)(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302518 554212299 /nfs/dbraw/zinc/21/22/99/554212299.db2.gz HIQBOHJZHXSNEA-DEOSSOPVSA-N 1 2 519.642 5.753 50 0 KKAALO COc1ccc(Oc2c(C[N@H+](Cc3ccco3)C[C@H](O)COC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302479 554212373 /nfs/dbraw/zinc/21/23/73/554212373.db2.gz SJBSVUORJODILG-DEOSSOPVSA-N 1 2 505.615 5.363 50 0 KKAALO COc1ccc(Oc2c(C[N@@H+](Cc3ccco3)C[C@H](O)COC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302479 554212371 /nfs/dbraw/zinc/21/23/71/554212371.db2.gz SJBSVUORJODILG-DEOSSOPVSA-N 1 2 505.615 5.363 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308143 554216808 /nfs/dbraw/zinc/21/68/08/554216808.db2.gz MIORQQJTYCWIBL-AREMUKBSSA-N 1 2 523.633 6.223 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308143 554216811 /nfs/dbraw/zinc/21/68/11/554216811.db2.gz MIORQQJTYCWIBL-AREMUKBSSA-N 1 2 523.633 6.223 50 0 KKAALO Cc1cccc(C(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC[C@H]2C)c1 ZINC000036312757 554218991 /nfs/dbraw/zinc/21/89/91/554218991.db2.gz TVJRHYWXEZOTEE-XMMPIXPASA-N 1 2 502.659 5.003 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000037384866 554238805 /nfs/dbraw/zinc/23/88/05/554238805.db2.gz CCMODTDNCPNVFN-UHFFFAOYSA-N 1 2 520.608 5.774 50 0 KKAALO COc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3cccc(Cl)c3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398200 554240583 /nfs/dbraw/zinc/24/05/83/554240583.db2.gz MIISFBCJGKRTPC-HXUWFJFHSA-N 1 2 506.046 5.834 50 0 KKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)cc1 ZINC000037399799 554241602 /nfs/dbraw/zinc/24/16/02/554241602.db2.gz TZDKEYSZFVQZDD-UHFFFAOYSA-N 1 2 511.091 5.958 50 0 KKAALO COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000037401904 554242458 /nfs/dbraw/zinc/24/24/58/554242458.db2.gz KOGRDNLTSJENCX-UHFFFAOYSA-N 1 2 518.664 5.253 50 0 KKAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)c4cccs4)CC3)n21 ZINC000037403267 554242619 /nfs/dbraw/zinc/24/26/19/554242619.db2.gz WMFKLGGCQKEMMU-UHFFFAOYSA-N 1 2 502.665 5.553 50 0 KKAALO CC[C@@H]1S[C@H](c2ccccc2C)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000037437320 554248071 /nfs/dbraw/zinc/24/80/71/554248071.db2.gz JEUWZMZFJVGCRZ-LADGPHEKSA-N 1 2 520.621 5.216 50 0 KKAALO CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000038146216 554269827 /nfs/dbraw/zinc/26/98/27/554269827.db2.gz BLYCQKOMJMFQIG-UHFFFAOYSA-N 1 2 586.758 5.863 50 0 KKAALO CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)c1 ZINC000038146216 554269824 /nfs/dbraw/zinc/26/98/24/554269824.db2.gz BLYCQKOMJMFQIG-UHFFFAOYSA-N 1 2 586.758 5.863 50 0 KKAALO CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000038148320 554270557 /nfs/dbraw/zinc/27/05/57/554270557.db2.gz BTLDZEISSASBHI-KQWNVCNZSA-N 1 2 524.568 5.172 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21 ZINC000050861789 554328117 /nfs/dbraw/zinc/32/81/17/554328117.db2.gz ZAXLMPLGDSSUDJ-UHFFFAOYSA-N 1 2 558.067 5.571 50 0 KKAALO Cc1cccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(F)cc2)sc2c3CC[N@@H+](Cc3ccccc3)C2)c1 ZINC000053306482 554333908 /nfs/dbraw/zinc/33/39/08/554333908.db2.gz CFMQPIJSHHLRGL-UHFFFAOYSA-N 1 2 555.700 6.428 50 0 KKAALO Cc1cccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(F)cc2)sc2c3CC[N@H+](Cc3ccccc3)C2)c1 ZINC000053306482 554333912 /nfs/dbraw/zinc/33/39/12/554333912.db2.gz CFMQPIJSHHLRGL-UHFFFAOYSA-N 1 2 555.700 6.428 50 0 KKAALO O=c1c2c3c(sc2n2c(SCCc4ccccc4)nnc2n1-c1ccccc1)C[N@H+](Cc1ccccc1)CC3 ZINC000053307217 554334607 /nfs/dbraw/zinc/33/46/07/554334607.db2.gz FXSOYCZYGOJTJA-UHFFFAOYSA-N 1 2 549.725 5.988 50 0 KKAALO O=c1c2c3c(sc2n2c(SCCc4ccccc4)nnc2n1-c1ccccc1)C[N@@H+](Cc1ccccc1)CC3 ZINC000053307217 554334610 /nfs/dbraw/zinc/33/46/10/554334610.db2.gz FXSOYCZYGOJTJA-UHFFFAOYSA-N 1 2 549.725 5.988 50 0 KKAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059523816 554405146 /nfs/dbraw/zinc/40/51/46/554405146.db2.gz KPUWQDVXZQUAMX-ATIYNZHBSA-N 1 2 623.038 5.499 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000100829712 554482272 /nfs/dbraw/zinc/48/22/72/554482272.db2.gz HDRFRGPJLXUDNG-KJHMZRPRSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000100829712 554482274 /nfs/dbraw/zinc/48/22/74/554482274.db2.gz HDRFRGPJLXUDNG-KJHMZRPRSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(c1cccnc1)[C@@H]1[C@@H]2c3ccccc3C=C[N@H+]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101068897 554573740 /nfs/dbraw/zinc/57/37/40/554573740.db2.gz UPGOIVFMEBQIMV-DJLQPTFLSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1cccnc1)[C@@H]1[C@@H]2c3ccccc3C=C[N@@H+]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101068897 554573743 /nfs/dbraw/zinc/57/37/43/554573743.db2.gz UPGOIVFMEBQIMV-DJLQPTFLSA-N 1 2 576.450 5.826 50 0 KKAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000101107716 554640541 /nfs/dbraw/zinc/64/05/41/554640541.db2.gz LUPMTHZHLJQMET-VWLOTQADSA-N 1 2 583.470 5.580 50 0 KKAALO COc1cc(OC)c(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)cc1Cl ZINC000101316199 554723382 /nfs/dbraw/zinc/72/33/82/554723382.db2.gz AIQWFOKZGLUAIT-ROUUACIJSA-N 1 2 539.076 6.054 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000101341179 554735655 /nfs/dbraw/zinc/73/56/55/554735655.db2.gz UBTAEWPQWALLPC-QLXKLKPCSA-N 1 2 582.550 5.063 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000101341179 554735656 /nfs/dbraw/zinc/73/56/56/554735656.db2.gz UBTAEWPQWALLPC-QLXKLKPCSA-N 1 2 582.550 5.063 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101361039 554742799 /nfs/dbraw/zinc/74/27/99/554742799.db2.gz IODKKHXCPLBYQV-XPGKHFPBSA-N 1 2 548.426 5.465 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101361039 554742800 /nfs/dbraw/zinc/74/28/00/554742800.db2.gz IODKKHXCPLBYQV-XPGKHFPBSA-N 1 2 548.426 5.465 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101367613 554743956 /nfs/dbraw/zinc/74/39/56/554743956.db2.gz XOKGYGURRAUQBS-UOWMXVQPSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101367613 554743958 /nfs/dbraw/zinc/74/39/58/554743958.db2.gz XOKGYGURRAUQBS-UOWMXVQPSA-N 1 2 589.091 7.111 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101454339 554776210 /nfs/dbraw/zinc/77/62/10/554776210.db2.gz KDBUZIHCRXCIBD-FAIXQHPJSA-N 1 2 553.659 5.111 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101475637 554781982 /nfs/dbraw/zinc/78/19/82/554781982.db2.gz GNRUMEPRVOYNCU-YTCPBCGMSA-N 1 2 548.083 5.268 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)CC3)nc2cc1Br ZINC000101582941 554800806 /nfs/dbraw/zinc/80/08/06/554800806.db2.gz AMNZBOGAWMLQPJ-HDICACEKSA-N 1 2 537.568 5.158 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@@H+]4C[C@H](C)C[C@H](C)C4)CC3)nc2cc1Br ZINC000101582941 554800811 /nfs/dbraw/zinc/80/08/11/554800811.db2.gz AMNZBOGAWMLQPJ-HDICACEKSA-N 1 2 537.568 5.158 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@H+](CC)Cc4ccccc4)CC3)nc2cc1Br ZINC000101582932 554800851 /nfs/dbraw/zinc/80/08/51/554800851.db2.gz ICACUCRRFNFCBL-UHFFFAOYSA-N 1 2 559.574 5.702 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@@H+](CC)Cc4ccccc4)CC3)nc2cc1Br ZINC000101582932 554800854 /nfs/dbraw/zinc/80/08/54/554800854.db2.gz ICACUCRRFNFCBL-UHFFFAOYSA-N 1 2 559.574 5.702 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589754 554801982 /nfs/dbraw/zinc/80/19/82/554801982.db2.gz HUUQWSQNLAVVGP-SOOJPDKZSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589754 554801983 /nfs/dbraw/zinc/80/19/83/554801983.db2.gz HUUQWSQNLAVVGP-SOOJPDKZSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)cc1 ZINC000101620150 554808601 /nfs/dbraw/zinc/80/86/01/554808601.db2.gz JSHCKFHYRKIGOR-UHFFFAOYSA-N 1 2 607.736 5.336 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101669760 554823136 /nfs/dbraw/zinc/82/31/36/554823136.db2.gz HCFZZKMJKWNJNM-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101669760 554823138 /nfs/dbraw/zinc/82/31/38/554823138.db2.gz HCFZZKMJKWNJNM-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101671375 554824879 /nfs/dbraw/zinc/82/48/79/554824879.db2.gz HSBCWTOZLIASCS-TVNXZVQQSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101671375 554824883 /nfs/dbraw/zinc/82/48/83/554824883.db2.gz HSBCWTOZLIASCS-TVNXZVQQSA-N 1 2 599.901 7.629 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672622 554826304 /nfs/dbraw/zinc/82/63/04/554826304.db2.gz YKFUPMVNJQQBKK-UOWMXVQPSA-N 1 2 584.628 5.796 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672622 554826306 /nfs/dbraw/zinc/82/63/06/554826306.db2.gz YKFUPMVNJQQBKK-UOWMXVQPSA-N 1 2 584.628 5.796 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101672794 554826345 /nfs/dbraw/zinc/82/63/45/554826345.db2.gz DTXLLFCDICIPLB-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101672794 554826346 /nfs/dbraw/zinc/82/63/46/554826346.db2.gz DTXLLFCDICIPLB-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673294 554826946 /nfs/dbraw/zinc/82/69/46/554826946.db2.gz UMMQGOHIGAQDJS-UMKORLBGSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673294 554826948 /nfs/dbraw/zinc/82/69/48/554826948.db2.gz UMMQGOHIGAQDJS-UMKORLBGSA-N 1 2 584.672 6.464 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000101681384 554828447 /nfs/dbraw/zinc/82/84/47/554828447.db2.gz GJXIKLMWMHVHLL-CUHSMEASSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000101681384 554828449 /nfs/dbraw/zinc/82/84/49/554828449.db2.gz GJXIKLMWMHVHLL-CUHSMEASSA-N 1 2 541.478 6.964 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)c2cccc(OC)c2)cc1 ZINC000101729432 554833172 /nfs/dbraw/zinc/83/31/72/554833172.db2.gz DVYHMVGRXUMXBM-LJAQVGFWSA-N 1 2 542.632 5.252 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)n3c2)c1 ZINC000101759109 554836669 /nfs/dbraw/zinc/83/66/69/554836669.db2.gz YALFWZWTUMTEAN-UHFFFAOYSA-N 1 2 556.754 7.541 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000101976872 554862797 /nfs/dbraw/zinc/86/27/97/554862797.db2.gz WZOZYSKFIKIZOB-UHFFFAOYSA-N 1 2 585.777 8.356 50 0 KKAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102038997 554869291 /nfs/dbraw/zinc/86/92/91/554869291.db2.gz NFBXIPRFXFBQON-QFIPXVFZSA-N 1 2 577.591 5.252 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000102141758 554888601 /nfs/dbraw/zinc/88/86/01/554888601.db2.gz VHEOTDWOWAWJGD-SANMLTNESA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102143794 554888919 /nfs/dbraw/zinc/88/89/19/554888919.db2.gz GJXSUYZSWBMZLQ-RUZDIDTESA-N 1 2 555.527 6.933 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102144404 554889011 /nfs/dbraw/zinc/88/90/11/554889011.db2.gz VPUMCPFWHDXHMU-HHHXNRCGSA-N 1 2 547.017 5.978 50 0 KKAALO O=C(Cc1c(F)cccc1F)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000102401432 554919795 /nfs/dbraw/zinc/91/97/95/554919795.db2.gz BHPVXFSRRODBBX-UHFFFAOYSA-N 1 2 542.508 5.588 50 0 KKAALO O=C(c1cccc(F)c1F)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000102404070 554920324 /nfs/dbraw/zinc/92/03/24/554920324.db2.gz YIDBIJFCHSPWLH-UHFFFAOYSA-N 1 2 528.481 5.659 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)c2ccc(Cl)cc2)c1 ZINC000102408906 554923050 /nfs/dbraw/zinc/92/30/50/554923050.db2.gz DMINJXUWOOPDAB-NDEPHWFRSA-N 1 2 540.060 5.473 50 0 KKAALO COc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)c(OC)c1 ZINC000102452247 554932731 /nfs/dbraw/zinc/93/27/31/554932731.db2.gz JSJZOWDRAIMUSL-UHFFFAOYSA-N 1 2 542.611 5.487 50 0 KKAALO COc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)c(OC)c1 ZINC000102452247 554932733 /nfs/dbraw/zinc/93/27/33/554932733.db2.gz JSJZOWDRAIMUSL-UHFFFAOYSA-N 1 2 542.611 5.487 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000102565158 554969675 /nfs/dbraw/zinc/96/96/75/554969675.db2.gz GAXBWBKFVXQPIP-UHFFFAOYSA-N 1 2 599.772 6.922 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000102565158 554969676 /nfs/dbraw/zinc/96/96/76/554969676.db2.gz GAXBWBKFVXQPIP-UHFFFAOYSA-N 1 2 599.772 6.922 50 0 KKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000102591746 554974165 /nfs/dbraw/zinc/97/41/65/554974165.db2.gz MNXWPLVHQKCHAY-HHHXNRCGSA-N 1 2 531.018 6.637 50 0 KKAALO O=C(c1cccc2ccccc21)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596103 554976799 /nfs/dbraw/zinc/97/67/99/554976799.db2.gz LLZBOYKCSBYBDD-LJAQVGFWSA-N 1 2 553.024 7.228 50 0 KKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1 ZINC000102648370 554994002 /nfs/dbraw/zinc/99/40/02/554994002.db2.gz DDKFBOCLQMVTMA-UHFFFAOYSA-N 1 2 538.051 5.683 50 0 KKAALO COc1ccc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c(OC)c1OC ZINC000102702837 555013425 /nfs/dbraw/zinc/01/34/25/555013425.db2.gz IXGWJIAEVUKNKL-IRLDBZIGSA-N 1 2 550.706 5.399 50 0 KKAALO COc1ccc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c(OC)c1OC ZINC000102702837 555013426 /nfs/dbraw/zinc/01/34/26/555013426.db2.gz IXGWJIAEVUKNKL-IRLDBZIGSA-N 1 2 550.706 5.399 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000102722620 555020666 /nfs/dbraw/zinc/02/06/66/555020666.db2.gz VPGNVJIUQSTWLR-HHHXNRCGSA-N 1 2 546.014 5.743 50 0 KKAALO COc1ccc(Br)cc1C[NH+](Cc1ccc(N2CCCC2=O)cc1)Cc1cc(Br)ccc1OC ZINC000102819577 555076582 /nfs/dbraw/zinc/07/65/82/555076582.db2.gz BVAMOSGPIPPCMI-UHFFFAOYSA-N 1 2 588.340 6.558 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000102839174 555080717 /nfs/dbraw/zinc/08/07/17/555080717.db2.gz CZAFBVXKXFTONJ-QLXKLKPCSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000102839174 555080720 /nfs/dbraw/zinc/08/07/20/555080720.db2.gz CZAFBVXKXFTONJ-QLXKLKPCSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000102839158 555080761 /nfs/dbraw/zinc/08/07/61/555080761.db2.gz NXHUNWCETGAFHL-QYBDOPJKSA-N 1 2 545.602 5.227 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000102839158 555080764 /nfs/dbraw/zinc/08/07/64/555080764.db2.gz NXHUNWCETGAFHL-QYBDOPJKSA-N 1 2 545.602 5.227 50 0 KKAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839704 555080967 /nfs/dbraw/zinc/08/09/67/555080967.db2.gz QVOQAHIGCQRPTJ-OPAMFIHVSA-N 1 2 578.484 5.540 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102841600 555081820 /nfs/dbraw/zinc/08/18/20/555081820.db2.gz SVYAJTAIPGANML-AREMUKBSSA-N 1 2 546.495 5.516 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102841600 555081821 /nfs/dbraw/zinc/08/18/21/555081821.db2.gz SVYAJTAIPGANML-AREMUKBSSA-N 1 2 546.495 5.516 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102885750 555115791 /nfs/dbraw/zinc/11/57/91/555115791.db2.gz HGFFVNMRDALMNO-MHZLTWQESA-N 1 2 614.957 7.335 50 0 KKAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000102893402 555130867 /nfs/dbraw/zinc/13/08/67/555130867.db2.gz NOXSTYQAFZSZSB-HKBQPEDESA-N 1 2 591.108 5.361 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000102943002 555170814 /nfs/dbraw/zinc/17/08/14/555170814.db2.gz GDGRLPGUQQXXLK-UHFFFAOYSA-N 1 2 592.691 5.790 50 0 KKAALO O=C(c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000102956864 555174217 /nfs/dbraw/zinc/17/42/17/555174217.db2.gz HDWHKWKWZWBEKC-UHFFFAOYSA-N 1 2 538.884 5.406 50 0 KKAALO O=C(c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000103002086 555201677 /nfs/dbraw/zinc/20/16/77/555201677.db2.gz QYSISZZDMDSGBQ-UHFFFAOYSA-N 1 2 614.089 6.707 50 0 KKAALO CCOC(=O)CCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103030104 555218469 /nfs/dbraw/zinc/21/84/69/555218469.db2.gz RADVVYRBUCCSMM-DEOSSOPVSA-N 1 2 541.010 5.494 50 0 KKAALO Cc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103031542 555219366 /nfs/dbraw/zinc/21/93/66/555219366.db2.gz JOSSEKNLHCYQMB-SANMLTNESA-N 1 2 532.006 6.775 50 0 KKAALO O=S(=O)(c1ccccc1Cl)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103033270 555220904 /nfs/dbraw/zinc/22/09/04/555220904.db2.gz RDWCYCBCUSTECW-XMMPIXPASA-N 1 2 573.464 6.277 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103075042 555254645 /nfs/dbraw/zinc/25/46/45/555254645.db2.gz COTHATMITQQUDS-SANMLTNESA-N 1 2 528.983 5.121 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCN3CCOCC3)cs2)cc1 ZINC000103080563 555259295 /nfs/dbraw/zinc/25/92/95/555259295.db2.gz NZXQGKLMYIOLPT-UHFFFAOYSA-N 1 2 610.868 6.727 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCN3CCOCC3)cs2)cc1 ZINC000103080563 555259297 /nfs/dbraw/zinc/25/92/97/555259297.db2.gz NZXQGKLMYIOLPT-UHFFFAOYSA-N 1 2 610.868 6.727 50 0 KKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103085171 555263775 /nfs/dbraw/zinc/26/37/75/555263775.db2.gz MHZSIGAGBVRVGP-UHFFFAOYSA-N 1 2 577.574 6.285 50 0 KKAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103085090 555263782 /nfs/dbraw/zinc/26/37/82/555263782.db2.gz GZCSPSYTVMPOBQ-UHFFFAOYSA-N 1 2 573.464 6.125 50 0 KKAALO O=S(=O)(c1ccccc1OC(F)(F)F)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103085241 555263832 /nfs/dbraw/zinc/26/38/32/555263832.db2.gz ZMRZTCFFORFPLK-UHFFFAOYSA-N 1 2 589.463 6.005 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103111045 555285256 /nfs/dbraw/zinc/28/52/56/555285256.db2.gz ONFOVRNMVPUBTC-MHZLTWQESA-N 1 2 533.065 5.061 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)cc1 ZINC000103121300 555290501 /nfs/dbraw/zinc/29/05/01/555290501.db2.gz OOHNWEOXOFXGEM-UHFFFAOYSA-N 1 2 605.823 8.734 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)cc1 ZINC000103121300 555290502 /nfs/dbraw/zinc/29/05/02/555290502.db2.gz OOHNWEOXOFXGEM-UHFFFAOYSA-N 1 2 605.823 8.734 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103125205 555293229 /nfs/dbraw/zinc/29/32/29/555293229.db2.gz XWUQAQAKWKNMCL-SANMLTNESA-N 1 2 553.483 5.406 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103125159 555293255 /nfs/dbraw/zinc/29/32/55/555293255.db2.gz RQJXPNXTIGGJQJ-PMERELPUSA-N 1 2 579.118 5.544 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000103128198 555296260 /nfs/dbraw/zinc/29/62/60/555296260.db2.gz DMHWRNPLHNVBOX-MHZLTWQESA-N 1 2 557.474 5.505 50 0 KKAALO Cc1cccc(C)c1NC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccc(Cl)cc4C)cn32)CC1 ZINC000103252249 555344105 /nfs/dbraw/zinc/34/41/05/555344105.db2.gz BAILIYIHFXHQGS-UHFFFAOYSA-N 1 2 598.578 8.250 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000103265745 555347292 /nfs/dbraw/zinc/34/72/92/555347292.db2.gz XIQBYDYCPIGGOK-UHFFFAOYSA-N 1 2 548.668 6.443 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308893 555357499 /nfs/dbraw/zinc/35/74/99/555357499.db2.gz QWKISXAUMLFMGF-JWXXLELASA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308893 555357501 /nfs/dbraw/zinc/35/75/01/555357501.db2.gz QWKISXAUMLFMGF-JWXXLELASA-N 1 2 598.655 6.186 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3ccccc3)N(C(=O)c3ccccc3)CC4)o2)CC1 ZINC000103347506 555362447 /nfs/dbraw/zinc/36/24/47/555362447.db2.gz QQUIFSMTTUISKS-WJOKGBTCSA-N 1 2 535.644 5.034 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)C1 ZINC000103372894 555367628 /nfs/dbraw/zinc/36/76/28/555367628.db2.gz RVKZFCJKRZGJLI-YWEHKCAJSA-N 1 2 591.583 7.133 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)c1 ZINC000103372927 555368039 /nfs/dbraw/zinc/36/80/39/555368039.db2.gz XCTZTEVTUQAZKA-POURPWNDSA-N 1 2 566.746 6.143 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000103373607 555368357 /nfs/dbraw/zinc/36/83/57/555368357.db2.gz YHENVBJKLGQCBR-XIFFEERXSA-N 1 2 559.710 6.452 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103380189 555371542 /nfs/dbraw/zinc/37/15/42/555371542.db2.gz NWXHSCPLVOTFNQ-GGXMVOPNSA-N 1 2 557.138 6.480 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103385268 555374060 /nfs/dbraw/zinc/37/40/60/555374060.db2.gz ZZAFTLKOVIBHSU-POURPWNDSA-N 1 2 566.746 6.143 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000103385996 555374078 /nfs/dbraw/zinc/37/40/78/555374078.db2.gz GBZCGQDCJYHCIK-UHFFFAOYSA-N 1 2 591.564 6.790 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103386067 555374368 /nfs/dbraw/zinc/37/43/68/555374368.db2.gz GXPGBKOBRVGORO-UHFFFAOYSA-N 1 2 577.537 6.482 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1 ZINC000103390767 555376041 /nfs/dbraw/zinc/37/60/41/555376041.db2.gz RUUMSLOCICKEAI-UHFFFAOYSA-N 1 2 588.605 6.793 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000103391770 555376244 /nfs/dbraw/zinc/37/62/44/555376244.db2.gz ZQIIYOSYWYIEDT-UHFFFAOYSA-N 1 2 589.061 7.607 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000103398264 555385056 /nfs/dbraw/zinc/38/50/56/555385056.db2.gz LVXXGPRHGFPKJY-UHFFFAOYSA-N 1 2 572.734 7.158 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)C3CCCC3)CC2)cc1 ZINC000103398322 555385062 /nfs/dbraw/zinc/38/50/62/555385062.db2.gz BTOSYRXGTFICMN-UHFFFAOYSA-N 1 2 550.728 6.726 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103403373 555389291 /nfs/dbraw/zinc/38/92/91/555389291.db2.gz VNUHKZWHLKHMFP-UHFFFAOYSA-N 1 2 564.608 6.846 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(c3cccc[nH+]3)C[C@H]12 ZINC000103405483 555391794 /nfs/dbraw/zinc/39/17/94/555391794.db2.gz WATHATJXRWUZFA-OZXSUGGESA-N 1 2 536.861 5.158 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103410257 555396278 /nfs/dbraw/zinc/39/62/78/555396278.db2.gz LJHSFDRZCSNXTQ-UHFFFAOYSA-N 1 2 593.152 7.260 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103410255 555396309 /nfs/dbraw/zinc/39/63/09/555396309.db2.gz BCAXQYPNGYNRCX-UHFFFAOYSA-N 1 2 558.707 6.850 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000103410693 555396674 /nfs/dbraw/zinc/39/66/74/555396674.db2.gz STIMXOUWSGWYQL-UHFFFAOYSA-N 1 2 590.671 6.502 50 0 KKAALO Cc1c(Cl)cccc1S(=O)(=O)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103415037 555397533 /nfs/dbraw/zinc/39/75/33/555397533.db2.gz XJFJOYMTRCTGBS-SANMLTNESA-N 1 2 553.046 5.780 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1 ZINC000103419673 555400225 /nfs/dbraw/zinc/40/02/25/555400225.db2.gz VERWECYAJHIAEJ-AREMUKBSSA-N 1 2 600.081 6.341 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)c(OC)c3)c3ccccc32)cc1 ZINC000103420739 555401075 /nfs/dbraw/zinc/40/10/75/555401075.db2.gz NTJLGUWNAYVGAO-UMSFTDKQSA-N 1 2 633.789 6.256 50 0 KKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000103420934 555401700 /nfs/dbraw/zinc/40/17/00/555401700.db2.gz GOYQLLKPERLYJD-UHFFFAOYSA-N 1 2 531.022 6.388 50 0 KKAALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(C)cc3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000103424874 555405578 /nfs/dbraw/zinc/40/55/78/555405578.db2.gz XAMWVKSZBSWSEK-UHFFFAOYSA-N 1 2 566.727 5.800 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3OC)CC2)c1 ZINC000103428487 555410964 /nfs/dbraw/zinc/41/09/64/555410964.db2.gz NOZUDAGYUFYCKV-UHFFFAOYSA-N 1 2 586.689 5.331 50 0 KKAALO O=S(=O)(c1ccccc1OC(F)(F)F)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103434784 555417308 /nfs/dbraw/zinc/41/73/08/555417308.db2.gz WBKYFNLACWEIMO-UHFFFAOYSA-N 1 2 610.633 6.213 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4ccc(F)cc4)CC3)n2c1 ZINC000103434781 555417352 /nfs/dbraw/zinc/41/73/52/555417352.db2.gz XQFBSWVNTOOZEV-UHFFFAOYSA-N 1 2 573.499 7.381 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103436932 555418231 /nfs/dbraw/zinc/41/82/31/555418231.db2.gz CUQQEBBFNKQXKN-VWLOTQADSA-N 1 2 541.447 5.384 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000103519413 555424896 /nfs/dbraw/zinc/42/48/96/555424896.db2.gz OCLURVDADVZYNI-XMFJDCMESA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000103519413 555424897 /nfs/dbraw/zinc/42/48/97/555424897.db2.gz OCLURVDADVZYNI-XMFJDCMESA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000103531498 555431871 /nfs/dbraw/zinc/43/18/71/555431871.db2.gz PLWQDHYCKXVZKF-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000103531498 555431876 /nfs/dbraw/zinc/43/18/76/555431876.db2.gz PLWQDHYCKXVZKF-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103532172 555432585 /nfs/dbraw/zinc/43/25/85/555432585.db2.gz QHQGFFQVGDYKFW-RPWYQEBTSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103532172 555432588 /nfs/dbraw/zinc/43/25/88/555432588.db2.gz QHQGFFQVGDYKFW-RPWYQEBTSA-N 1 2 614.654 5.611 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103533426 555433714 /nfs/dbraw/zinc/43/37/14/555433714.db2.gz YKFUPMVNJQQBKK-HATVSKDLSA-N 1 2 584.628 5.796 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103533426 555433715 /nfs/dbraw/zinc/43/37/15/555433715.db2.gz YKFUPMVNJQQBKK-HATVSKDLSA-N 1 2 584.628 5.796 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101014000 571361230 /nfs/dbraw/zinc/36/12/30/571361230.db2.gz GAPOJNWYNKHEIR-CKHSQSCFSA-N 1 2 506.602 5.409 50 0 KKAALO COc1cccc(C(O)=C2[C@@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101014000 571361231 /nfs/dbraw/zinc/36/12/31/571361231.db2.gz GAPOJNWYNKHEIR-CKHSQSCFSA-N 1 2 506.602 5.409 50 0 KKAALO COc1cccc(C(O)=C2[C@@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101014000 571361232 /nfs/dbraw/zinc/36/12/32/571361232.db2.gz GAPOJNWYNKHEIR-CKHSQSCFSA-N 1 2 506.602 5.409 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000101671347 571361358 /nfs/dbraw/zinc/36/13/58/571361358.db2.gz XOIGRVFCEOUDOM-UMKORLBGSA-N 1 2 584.672 6.466 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000101671347 571361359 /nfs/dbraw/zinc/36/13/59/571361359.db2.gz XOIGRVFCEOUDOM-UMKORLBGSA-N 1 2 584.672 6.466 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103287956 571361580 /nfs/dbraw/zinc/36/15/80/571361580.db2.gz KITQYGYVCYNJBY-HDHDNLQWSA-N 1 2 614.698 6.474 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103287956 571361581 /nfs/dbraw/zinc/36/15/81/571361581.db2.gz KITQYGYVCYNJBY-HDHDNLQWSA-N 1 2 614.698 6.474 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104765857 571385868 /nfs/dbraw/zinc/38/58/68/571385868.db2.gz GGTFJDFYKGXPKD-HEVIKAOCSA-N 1 2 579.716 6.656 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104765857 571385869 /nfs/dbraw/zinc/38/58/69/571385869.db2.gz GGTFJDFYKGXPKD-HEVIKAOCSA-N 1 2 579.716 6.656 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000105060251 571390819 /nfs/dbraw/zinc/39/08/19/571390819.db2.gz VOOQBEDDSWIAPS-WGDIFIGCSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000105060251 571390820 /nfs/dbraw/zinc/39/08/20/571390820.db2.gz VOOQBEDDSWIAPS-WGDIFIGCSA-N 1 2 561.510 5.906 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000107629073 571420582 /nfs/dbraw/zinc/42/05/82/571420582.db2.gz SRBUBKFXSYYMTK-UHFFFAOYSA-N 1 2 588.384 6.803 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000108939168 571427667 /nfs/dbraw/zinc/42/76/67/571427667.db2.gz YWZZCKPNVZLLRX-UHFFFAOYSA-N 1 2 627.597 7.913 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H](SCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1)c1ccccc1Cl ZINC000150415468 571485550 /nfs/dbraw/zinc/48/55/50/571485550.db2.gz DKEPFNZPQHIJKE-FZNHDDJXSA-N 1 2 702.704 8.416 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2c(I)cc(I)cc2I)n1Cc1ccccc1)[NH+](C)C ZINC000150469127 571508671 /nfs/dbraw/zinc/50/86/71/571508671.db2.gz XMQHRGUSJPZRJP-CYBMUJFWSA-N 1 2 773.220 5.494 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150506858 571519144 /nfs/dbraw/zinc/51/91/44/571519144.db2.gz YERIXFPHWMPLKY-UHFFFAOYSA-N 1 2 668.071 8.350 50 0 KKAALO CC[NH+]1CCN(C(=O)c2csc(CN(CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000150509998 571519777 /nfs/dbraw/zinc/51/97/77/571519777.db2.gz NMBDYEBRYJRTGW-UHFFFAOYSA-N 1 2 644.885 7.724 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643698 571524783 /nfs/dbraw/zinc/52/47/83/571524783.db2.gz QICNFEVOARXOEN-GDLZYMKVSA-N 1 2 732.888 6.826 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643571 571524844 /nfs/dbraw/zinc/52/48/44/571524844.db2.gz XWMMRONEYLUJHW-LJAQVGFWSA-N 1 2 768.868 7.104 50 0 KKAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)cc21 ZINC000150661830 571527379 /nfs/dbraw/zinc/52/73/79/571527379.db2.gz MMBCTEJXFJCRFX-VCTRWQRLSA-N 1 2 714.126 5.736 50 0 KKAALO O=C1c2c(c(-c3ccccc3)nn2Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1CCCn1cc[nH+]c1 ZINC000222157559 571604766 /nfs/dbraw/zinc/60/47/66/571604766.db2.gz HZXBRCFEDOCBBP-NDEPHWFRSA-N 1 2 552.476 6.193 50 0 in-vitro KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585324 572117513 /nfs/dbraw/zinc/11/75/13/572117513.db2.gz HIOPSEKZZBDCJB-SSEXGKCCSA-N 1 2 641.717 5.172 50 0 KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585324 572117517 /nfs/dbraw/zinc/11/75/17/572117517.db2.gz HIOPSEKZZBDCJB-SSEXGKCCSA-N 1 2 641.717 5.172 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585353 572118188 /nfs/dbraw/zinc/11/81/88/572118188.db2.gz HSAFPAGDPWLJHC-PMERELPUSA-N 1 2 629.706 5.246 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585353 572118191 /nfs/dbraw/zinc/11/81/91/572118191.db2.gz HSAFPAGDPWLJHC-PMERELPUSA-N 1 2 629.706 5.246 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263585792 572120454 /nfs/dbraw/zinc/12/04/54/572120454.db2.gz MNQVJEHJGGGQTR-NDEPHWFRSA-N 1 2 669.823 6.549 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(F)c(Oc2ccccc2)c1 ZINC000334163505 572154868 /nfs/dbraw/zinc/15/48/68/572154868.db2.gz VHMIUNWIUKZNOO-GGXMVOPNSA-N 1 2 520.601 5.782 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229602358 572155044 /nfs/dbraw/zinc/15/50/44/572155044.db2.gz CMEIZLIFTLDCFX-NIKYWZLZSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229602358 572155051 /nfs/dbraw/zinc/15/50/51/572155051.db2.gz CMEIZLIFTLDCFX-NIKYWZLZSA-N 1 2 561.037 6.330 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229608786 572156005 /nfs/dbraw/zinc/15/60/05/572156005.db2.gz QTWUYFYGPMEWTJ-IZJWOVIGSA-N 1 2 558.609 6.206 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229608786 572156007 /nfs/dbraw/zinc/15/60/07/572156007.db2.gz QTWUYFYGPMEWTJ-IZJWOVIGSA-N 1 2 558.609 6.206 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000229612985 572156543 /nfs/dbraw/zinc/15/65/43/572156543.db2.gz OREUHWJXLLJEAM-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000229612985 572156547 /nfs/dbraw/zinc/15/65/47/572156547.db2.gz OREUHWJXLLJEAM-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229621244 572157636 /nfs/dbraw/zinc/15/76/36/572157636.db2.gz HSBCWTOZLIASCS-CKPORNQBSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229621244 572157639 /nfs/dbraw/zinc/15/76/39/572157639.db2.gz HSBCWTOZLIASCS-CKPORNQBSA-N 1 2 599.901 7.629 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000229982526 572176652 /nfs/dbraw/zinc/17/66/52/572176652.db2.gz MGPXSVORHFOKOI-IVLKBZHLSA-N 1 2 562.647 5.747 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000229982526 572176655 /nfs/dbraw/zinc/17/66/55/572176655.db2.gz MGPXSVORHFOKOI-IVLKBZHLSA-N 1 2 562.647 5.747 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000230003893 572177690 /nfs/dbraw/zinc/17/76/90/572177690.db2.gz DEEGGLHMMXTTDS-WWYHPTGPSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000230003893 572177694 /nfs/dbraw/zinc/17/76/94/572177694.db2.gz DEEGGLHMMXTTDS-WWYHPTGPSA-N 1 2 584.672 6.464 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230009906 572178437 /nfs/dbraw/zinc/17/84/37/572178437.db2.gz BZUVZYPRDNHSKS-CKPORNQBSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230009906 572178440 /nfs/dbraw/zinc/17/84/40/572178440.db2.gz BZUVZYPRDNHSKS-CKPORNQBSA-N 1 2 599.901 7.629 50 0 KKAALO C[NH+](C)[C@H](CN(C[C@@H](O)CO[C@H]1CCCc2ccccc21)C[C@H](O)CO[C@@H]1CCCc2ccccc21)c1ccco1 ZINC000245225344 572202485 /nfs/dbraw/zinc/20/24/85/572202485.db2.gz SPNBKVUSSNSXEI-OPZYGVPFSA-N 1 2 562.751 5.095 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000245245207 572217329 /nfs/dbraw/zinc/21/73/29/572217329.db2.gz BYKGXLRGQFNAQI-JXFTZBDYSA-N 1 2 558.703 6.928 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000245245207 572217331 /nfs/dbraw/zinc/21/73/31/572217331.db2.gz BYKGXLRGQFNAQI-JXFTZBDYSA-N 1 2 558.703 6.928 50 0 KKAALO CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000245245207 572217335 /nfs/dbraw/zinc/21/73/35/572217335.db2.gz BYKGXLRGQFNAQI-JXFTZBDYSA-N 1 2 558.703 6.928 50 0 KKAALO CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000245245207 572217339 /nfs/dbraw/zinc/21/73/39/572217339.db2.gz BYKGXLRGQFNAQI-JXFTZBDYSA-N 1 2 558.703 6.928 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000245330410 572236387 /nfs/dbraw/zinc/23/63/87/572236387.db2.gz YICKRKLSKURNSU-MRDQGFSESA-N 1 2 546.495 5.515 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000245330410 572236389 /nfs/dbraw/zinc/23/63/89/572236389.db2.gz YICKRKLSKURNSU-MRDQGFSESA-N 1 2 546.495 5.515 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000247819569 572245688 /nfs/dbraw/zinc/24/56/88/572245688.db2.gz COWVBSTZYBBWJT-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000247819569 572245690 /nfs/dbraw/zinc/24/56/90/572245690.db2.gz COWVBSTZYBBWJT-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000247892959 572248769 /nfs/dbraw/zinc/24/87/69/572248769.db2.gz GLLHIFQTIAZWGQ-JJUMQRNRSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000247892959 572248771 /nfs/dbraw/zinc/24/87/71/572248771.db2.gz GLLHIFQTIAZWGQ-JJUMQRNRSA-N 1 2 566.872 5.970 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000247899587 572249015 /nfs/dbraw/zinc/24/90/15/572249015.db2.gz FCBSZUIEBFRWOV-ACZXLBTNSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000247899587 572249018 /nfs/dbraw/zinc/24/90/18/572249018.db2.gz FCBSZUIEBFRWOV-ACZXLBTNSA-N 1 2 574.608 5.825 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248115323 572253929 /nfs/dbraw/zinc/25/39/29/572253929.db2.gz AQRNOAMLJKHOFE-MXMCVKMKSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248115323 572253931 /nfs/dbraw/zinc/25/39/31/572253931.db2.gz AQRNOAMLJKHOFE-MXMCVKMKSA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000248125960 572254500 /nfs/dbraw/zinc/25/45/00/572254500.db2.gz HQINTFJHPQGABW-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000248125960 572254501 /nfs/dbraw/zinc/25/45/01/572254501.db2.gz HQINTFJHPQGABW-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248126991 572254636 /nfs/dbraw/zinc/25/46/36/572254636.db2.gz IDLQFZFUMPFHQZ-HQMQMYHNSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248126991 572254637 /nfs/dbraw/zinc/25/46/37/572254637.db2.gz IDLQFZFUMPFHQZ-HQMQMYHNSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248140694 572255292 /nfs/dbraw/zinc/25/52/92/572255292.db2.gz PUKLYKFPAPHFDD-NLCLVCPQSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248140694 572255294 /nfs/dbraw/zinc/25/52/94/572255294.db2.gz PUKLYKFPAPHFDD-NLCLVCPQSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248147227 572255368 /nfs/dbraw/zinc/25/53/68/572255368.db2.gz TXVNHDUTJPUEOX-GGVMLGSCSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248147227 572255369 /nfs/dbraw/zinc/25/53/69/572255369.db2.gz TXVNHDUTJPUEOX-GGVMLGSCSA-N 1 2 595.482 6.984 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248379300 572258539 /nfs/dbraw/zinc/25/85/39/572258539.db2.gz MLDICEQIRNJFDZ-NLCLVCPQSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248379300 572258540 /nfs/dbraw/zinc/25/85/40/572258540.db2.gz MLDICEQIRNJFDZ-NLCLVCPQSA-N 1 2 575.064 6.720 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000252346820 572260081 /nfs/dbraw/zinc/26/00/81/572260081.db2.gz HDRFRGPJLXUDNG-XAZDILKDSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000252346820 572260083 /nfs/dbraw/zinc/26/00/83/572260083.db2.gz HDRFRGPJLXUDNG-XAZDILKDSA-N 1 2 544.582 5.674 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373029 572282150 /nfs/dbraw/zinc/28/21/50/572282150.db2.gz HMSACZQRUSJPKE-BRQNREJHSA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373029 572282152 /nfs/dbraw/zinc/28/21/52/572282152.db2.gz HMSACZQRUSJPKE-BRQNREJHSA-N 1 2 598.655 6.186 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4c(c3)[nH+]c(C(C)C)n4C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253410070 572287344 /nfs/dbraw/zinc/28/73/44/572287344.db2.gz MUUZFXZNAYCNAF-UBOZLPQGSA-N 1 2 655.796 5.948 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000253488206 572291430 /nfs/dbraw/zinc/29/14/30/572291430.db2.gz ZNIIHSNEHDTJTD-BRQNREJHSA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000253488206 572291431 /nfs/dbraw/zinc/29/14/31/572291431.db2.gz ZNIIHSNEHDTJTD-BRQNREJHSA-N 1 2 614.654 5.611 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000247744045 1069816863 /nfs/dbraw/zinc/81/68/63/1069816863.db2.gz PNUXIBNCEKCHLP-OFAGRQRFSA-N 1 2 624.922 6.840 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000247744045 1069816882 /nfs/dbraw/zinc/81/68/82/1069816882.db2.gz PNUXIBNCEKCHLP-OFAGRQRFSA-N 1 2 624.922 6.840 50 0 KKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000101883733 1069822371 /nfs/dbraw/zinc/82/23/71/1069822371.db2.gz XRXLIXDTZWIBJJ-UHFFFAOYSA-N 1 2 550.581 6.071 50 0 KKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000101883733 1069822393 /nfs/dbraw/zinc/82/23/93/1069822393.db2.gz XRXLIXDTZWIBJJ-UHFFFAOYSA-N 1 2 550.581 6.071 50 0 KKAALO COc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1OC[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1 ZINC000102499619 1069859884 /nfs/dbraw/zinc/85/98/84/1069859884.db2.gz RCWPSTAYJGRJBY-SANMLTNESA-N 1 2 548.127 5.910 50 0 KKAALO O=C([C@H](c1ccccc1)C1CCCC1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000020598958 1070953547 /nfs/dbraw/zinc/95/35/47/1070953547.db2.gz KMQUSHJYDIIWCR-WJOKGBTCSA-N 1 2 513.682 5.295 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)/C=C\c2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000033613725 1071200028 /nfs/dbraw/zinc/20/00/28/1071200028.db2.gz DUZCAPDMIWOKBQ-JYBLJSLWSA-N 1 2 524.664 5.128 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)/C=C\c2cccs2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000033613725 1071200038 /nfs/dbraw/zinc/20/00/38/1071200038.db2.gz DUZCAPDMIWOKBQ-JYBLJSLWSA-N 1 2 524.664 5.128 50 0 KKAALO O=C(c1ccc(-n2cc[nH+]c2)cc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 ZINC000012246046 1071240017 /nfs/dbraw/zinc/24/00/17/1071240017.db2.gz AFPBNHGKFBKGFU-UHFFFAOYSA-N 1 2 506.581 5.871 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000016006962 1071314182 /nfs/dbraw/zinc/31/41/82/1071314182.db2.gz QBXBPMJJFOTNIV-HSUMMUPSSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000016006962 1071314190 /nfs/dbraw/zinc/31/41/90/1071314190.db2.gz QBXBPMJJFOTNIV-HSUMMUPSSA-N 1 2 516.622 6.038 50 0 KKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1C ZINC000067643080 1072900719 /nfs/dbraw/zinc/90/07/19/1072900719.db2.gz ABZIWRGFNSMZTE-QHCPKHFHSA-N 1 2 502.636 5.843 50 0 KKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1C ZINC000067643080 1072900723 /nfs/dbraw/zinc/90/07/23/1072900723.db2.gz ABZIWRGFNSMZTE-QHCPKHFHSA-N 1 2 502.636 5.843 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cc(F)c(F)cc3Cl)c2cc1OC ZINC000001062587 551601192 /nfs/dbraw/zinc/60/11/92/551601192.db2.gz MQRDHLFHHGEFFR-UHFFFAOYSA-N 1 2 528.939 6.044 50 0 KKAALO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000001214614 551626260 /nfs/dbraw/zinc/62/62/60/551626260.db2.gz IOCTUAMMOOOKNO-UNMCSNQZSA-N 1 2 538.401 5.808 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc(SC)cc3)c2cc1OC ZINC000001440104 551672808 /nfs/dbraw/zinc/67/28/08/551672808.db2.gz HCQJHMHLDSREGQ-UHFFFAOYSA-N 1 2 540.663 5.383 50 0 KKAALO COC(=O)CN1C(c2ccccc2Br)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002070289 551746903 /nfs/dbraw/zinc/74/69/03/551746903.db2.gz XVCKVVXYNPVIEC-QFIPXVFZSA-N 1 2 514.217 5.868 50 0 KKAALO COc1ccc(Br)cc1[C@H]1N(c2ccc(C)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177872 551783944 /nfs/dbraw/zinc/78/39/44/551783944.db2.gz ROANKEMSBJLKTO-MUUNZHRXSA-N 1 2 533.470 6.294 50 0 KKAALO O=C(c1nn2c(nc(-c3ccc(Br)cc3)cc2C(F)(F)F)c1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000002742360 552172208 /nfs/dbraw/zinc/17/22/08/552172208.db2.gz SCMLRUVOHNNXDH-UHFFFAOYSA-N 1 2 578.820 5.789 50 0 KKAALO COc1cc(Br)c(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1OC ZINC000002907856 552213153 /nfs/dbraw/zinc/21/31/53/552213153.db2.gz BGNCITJJIQLHPG-AREMUKBSSA-N 1 2 532.862 6.285 50 0 KKAALO COc1cc(Br)c(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1OC ZINC000002907856 552213156 /nfs/dbraw/zinc/21/31/56/552213156.db2.gz BGNCITJJIQLHPG-AREMUKBSSA-N 1 2 532.862 6.285 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)cc3C)n2n1 ZINC000002969477 552242689 /nfs/dbraw/zinc/24/26/89/552242689.db2.gz BSSXBZZYSCZGSJ-UHFFFAOYSA-N 1 2 521.650 5.526 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1 ZINC000003042037 552273154 /nfs/dbraw/zinc/27/31/54/552273154.db2.gz SNBBDBMIGUWWCW-UHFFFAOYSA-N 1 2 512.050 5.764 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1 ZINC000003042037 552273165 /nfs/dbraw/zinc/27/31/65/552273165.db2.gz SNBBDBMIGUWWCW-UHFFFAOYSA-N 1 2 512.050 5.764 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc[nH+]c1NCCNc1ncc(C(F)(F)F)cc1Cl ZINC000003104272 552288522 /nfs/dbraw/zinc/28/85/22/552288522.db2.gz QAERNAJWTTZXCA-UHFFFAOYSA-N 1 2 518.849 6.336 50 0 KKAALO Cc1cc(SCC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c(C)cc1Br ZINC000003274924 552333612 /nfs/dbraw/zinc/33/36/12/552333612.db2.gz WGFCXANFVZOQBO-UHFFFAOYSA-N 1 2 502.503 5.812 50 0 KKAALO Cc1cc(SCC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c(C)cc1Br ZINC000003274924 552333614 /nfs/dbraw/zinc/33/36/14/552333614.db2.gz WGFCXANFVZOQBO-UHFFFAOYSA-N 1 2 502.503 5.812 50 0 KKAALO COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)c1OC ZINC000003289908 552340109 /nfs/dbraw/zinc/34/01/09/552340109.db2.gz OUQPTUMNQXVZJH-PMERELPUSA-N 1 2 527.628 6.815 50 0 KKAALO COc1ccc(Br)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000003289933 552340119 /nfs/dbraw/zinc/34/01/19/552340119.db2.gz HPZKQVYIXZGZHN-SSEXGKCCSA-N 1 2 576.498 7.569 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1c(F)cccc1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003290265 552340499 /nfs/dbraw/zinc/34/04/99/552340499.db2.gz HGPXPFWZYRQQFL-LJAQVGFWSA-N 1 2 520.011 7.591 50 0 KKAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@H+](C)CCOc1ccc(Br)cc1 ZINC000003355182 552368500 /nfs/dbraw/zinc/36/85/00/552368500.db2.gz GYEDESMRNQDPAT-UHFFFAOYSA-N 1 2 551.890 5.957 50 0 KKAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000003355182 552368501 /nfs/dbraw/zinc/36/85/01/552368501.db2.gz GYEDESMRNQDPAT-UHFFFAOYSA-N 1 2 551.890 5.957 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000003486807 552390342 /nfs/dbraw/zinc/39/03/42/552390342.db2.gz MMMOWDQDABVCBZ-UHFFFAOYSA-N 1 2 557.492 5.575 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000003486807 552390344 /nfs/dbraw/zinc/39/03/44/552390344.db2.gz MMMOWDQDABVCBZ-UHFFFAOYSA-N 1 2 557.492 5.575 50 0 KKAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc12 ZINC000003650047 552401630 /nfs/dbraw/zinc/40/16/30/552401630.db2.gz XZSAAUDETJFKMH-UHFFFAOYSA-N 1 2 537.849 5.328 50 0 KKAALO CCOC(=O)c1cnc2ccc(OC)cc2c1-n1c(CCNc2c(C(=O)OCC)c[nH+]c3ccc(OC)cc32)nc2ccccc21 ZINC000003947241 552423477 /nfs/dbraw/zinc/42/34/77/552423477.db2.gz URHXNNQRPICAFP-UHFFFAOYSA-N 1 2 619.678 6.147 50 0 KKAALO CCC[NH+](CCC)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000003998497 552425410 /nfs/dbraw/zinc/42/54/10/552425410.db2.gz REIKDIFYXRXRMP-UHFFFAOYSA-N 1 2 563.746 6.089 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000004760291 552477422 /nfs/dbraw/zinc/47/74/22/552477422.db2.gz MPAREKZFMHDPLG-KAYWLYCHSA-N 1 2 521.683 5.017 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000004760291 552477425 /nfs/dbraw/zinc/47/74/25/552477425.db2.gz MPAREKZFMHDPLG-KAYWLYCHSA-N 1 2 521.683 5.017 50 0 KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12 ZINC000004788236 552482696 /nfs/dbraw/zinc/48/26/96/552482696.db2.gz BITATFAVNLETJB-VXKWHMMOSA-N 1 2 531.676 5.232 50 0 KKAALO O=C(OCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1cc(OCc2ccccc2)c2c(Cl)cc(Cl)cc2n1 ZINC000005349858 552497998 /nfs/dbraw/zinc/49/79/98/552497998.db2.gz GIFNUAUAMLGELP-UHFFFAOYSA-N 1 2 570.904 6.753 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000006297299 552579716 /nfs/dbraw/zinc/57/97/16/552579716.db2.gz PMLQCFRCIHRQEF-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000006297299 552579719 /nfs/dbraw/zinc/57/97/19/552579719.db2.gz PMLQCFRCIHRQEF-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000008442956 553044714 /nfs/dbraw/zinc/04/47/14/553044714.db2.gz AWFKWGILTBACIP-XIFFEERXSA-N 1 2 621.996 9.000 50 0 KKAALO Clc1ccccc1COc1ccc([C@H]2NN=C3N=C(Nc4ccccc4)[NH+]=C(N4CCCCC4)N32)cc1 ZINC000008695633 553122429 /nfs/dbraw/zinc/12/24/29/553122429.db2.gz QLLWREVINPGERE-VWLOTQADSA-N 1 2 514.033 5.417 50 0 KKAALO Cc1ccc(-n2c3nnc(SCc4ccc(Cl)c(Cl)c4)n3c3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000008769491 553140629 /nfs/dbraw/zinc/14/06/29/553140629.db2.gz LHLKTEXDXPKYFQ-UHFFFAOYSA-N 1 2 618.615 7.561 50 0 KKAALO Cc1ccc(-n2c3nnc(SCc4ccc(Cl)c(Cl)c4)n3c3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000008769491 553140631 /nfs/dbraw/zinc/14/06/31/553140631.db2.gz LHLKTEXDXPKYFQ-UHFFFAOYSA-N 1 2 618.615 7.561 50 0 KKAALO CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CC[N@@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000009266835 553230087 /nfs/dbraw/zinc/23/00/87/553230087.db2.gz HBAJJGLXFFHEFI-BFJTUWMXSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CC[N@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000009266835 553230089 /nfs/dbraw/zinc/23/00/89/553230089.db2.gz HBAJJGLXFFHEFI-BFJTUWMXSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407081 553256352 /nfs/dbraw/zinc/25/63/52/553256352.db2.gz JHBLSFHMAUIYSC-KAYWLYCHSA-N 1 2 505.684 5.016 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407081 553256355 /nfs/dbraw/zinc/25/63/55/553256355.db2.gz JHBLSFHMAUIYSC-KAYWLYCHSA-N 1 2 505.684 5.016 50 0 KKAALO CC[C@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)NC1CCCCC1 ZINC000009472144 553270186 /nfs/dbraw/zinc/27/01/86/553270186.db2.gz ICHCEOIVUZJJKC-VWLOTQADSA-N 1 2 527.698 5.498 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc12 ZINC000009598414 553284496 /nfs/dbraw/zinc/28/44/96/553284496.db2.gz KHKJIZBVMAVVCN-PSWAGMNNSA-N 1 2 526.725 6.226 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc12 ZINC000009598416 553284635 /nfs/dbraw/zinc/28/46/35/553284635.db2.gz KHKJIZBVMAVVCN-DNQXCXABSA-N 1 2 526.725 6.226 50 0 KKAALO COc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000009834771 553310123 /nfs/dbraw/zinc/31/01/23/553310123.db2.gz AVKFYVIVSMSUFZ-UHFFFAOYSA-N 1 2 501.652 5.015 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000012151470 553352528 /nfs/dbraw/zinc/35/25/28/553352528.db2.gz YBYGGPHZSXYPRF-RPBOFIJWSA-N 1 2 507.059 5.048 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000012151470 553352531 /nfs/dbraw/zinc/35/25/31/553352531.db2.gz YBYGGPHZSXYPRF-RPBOFIJWSA-N 1 2 507.059 5.048 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2)c(OC)cc1Cl ZINC000012416622 553365085 /nfs/dbraw/zinc/36/50/85/553365085.db2.gz NAMMDMOHGCJJHK-XMMPIXPASA-N 1 2 509.393 6.288 50 0 KKAALO COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000012416638 553365090 /nfs/dbraw/zinc/36/50/90/553365090.db2.gz XBLVQKBMJOHATP-VWLOTQADSA-N 1 2 504.974 5.643 50 0 KKAALO CCCCn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1[C@@H](CC)[NH+](C)C ZINC000012532673 553386803 /nfs/dbraw/zinc/38/68/03/553386803.db2.gz LSHHNPFVARTOLF-OAQYLSRUSA-N 1 2 518.152 6.626 50 0 KKAALO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)Nc3nc(-c4ccc(Br)cc4)c(C)s3)c2C1 ZINC000012589820 553400233 /nfs/dbraw/zinc/40/02/33/553400233.db2.gz MGBCQBRYLKFZEE-UHFFFAOYSA-N 1 2 507.457 6.060 50 0 KKAALO CC[N@H+]1CCc2nc3ccccc3c(C(=O)Nc3nc(-c4ccc(Br)cc4)c(C)s3)c2C1 ZINC000012589820 553400234 /nfs/dbraw/zinc/40/02/34/553400234.db2.gz MGBCQBRYLKFZEE-UHFFFAOYSA-N 1 2 507.457 6.060 50 0 KKAALO O=C(C[NH+]1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000013095799 553445901 /nfs/dbraw/zinc/44/59/01/553445901.db2.gz LUBZEWXNYATJFQ-UHFFFAOYSA-N 1 2 513.545 5.018 50 0 KKAALO CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000013129694 553450731 /nfs/dbraw/zinc/45/07/31/553450731.db2.gz NISOKYOHPMHPDA-UHFFFAOYSA-N 1 2 503.020 5.203 50 0 KKAALO CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C[N@@H+](C)CCOc1ccc(Cl)cc1 ZINC000013129694 553450734 /nfs/dbraw/zinc/45/07/34/553450734.db2.gz NISOKYOHPMHPDA-UHFFFAOYSA-N 1 2 503.020 5.203 50 0 KKAALO Cc1cc(C)c(NC(=O)C[NH2+][C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c(C)c1 ZINC000013133794 553451845 /nfs/dbraw/zinc/45/18/45/553451845.db2.gz WPFJXDZAISOTQE-XMMPIXPASA-N 1 2 503.952 6.192 50 0 KKAALO COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H](C)C(=O)Nc4ccc(C[NH+]5CCOCC5)cc4)ccc23)cc1 ZINC000013593413 553477227 /nfs/dbraw/zinc/47/72/27/553477227.db2.gz VOBMYDZKOYEWEU-NRFANRHFSA-N 1 2 528.605 5.015 50 0 biogenic KKAALO COc1ccc(/C=C2\N=C(SCc3cn4cccc(C)c4[nH+]3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000015033687 553527097 /nfs/dbraw/zinc/52/70/97/553527097.db2.gz HYMZPXUPUNDZEZ-QRVIBDJDSA-N 1 2 519.026 5.990 50 0 KKAALO Cc1ccc(-c2nnc(Nc3cccc4ccccc43)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000017123578 553588430 /nfs/dbraw/zinc/58/84/30/553588430.db2.gz UHMMSAZTGIAFNK-UHFFFAOYSA-N 1 2 523.662 5.438 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1C1CCCCC1)c1ccc(F)c(Oc2ccccc2)c1 ZINC000020123762 553590914 /nfs/dbraw/zinc/59/09/14/553590914.db2.gz RKYPFRYHIFPQBL-UHSQPCAPSA-N 1 2 506.618 6.183 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000070686516 553605301 /nfs/dbraw/zinc/60/53/01/553605301.db2.gz PNDSHIATOJKPKN-SAYRZEODSA-N 1 2 562.851 5.117 50 0 biogenic KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000070686516 553605304 /nfs/dbraw/zinc/60/53/04/553605304.db2.gz PNDSHIATOJKPKN-SAYRZEODSA-N 1 2 562.851 5.117 50 0 biogenic KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccco4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000020212619 553611487 /nfs/dbraw/zinc/61/14/87/553611487.db2.gz JMZJNLYRYDVQCL-UHFFFAOYSA-N 1 2 504.428 5.778 50 0 KKAALO Cn1c2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2[nH+]c1Nc1ccc(C(F)(F)F)cc1 ZINC000018710085 553612465 /nfs/dbraw/zinc/61/24/65/553612465.db2.gz YABJJWZLRMPFSI-UHFFFAOYSA-N 1 2 518.421 6.932 50 0 investigational KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NCC(=O)c3ccc(Cl)cc3)c2cc1OC ZINC000020228815 553616706 /nfs/dbraw/zinc/61/67/06/553616706.db2.gz PLNUAAGWVKJXHJ-UHFFFAOYSA-N 1 2 506.986 5.808 50 0 KKAALO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccc(F)c(F)c1 ZINC000020234641 553620834 /nfs/dbraw/zinc/62/08/34/553620834.db2.gz OSAQUJZFSIASGY-CPJSRVTESA-N 1 2 510.585 5.074 50 0 KKAALO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc(F)c(F)c1 ZINC000020234641 553620836 /nfs/dbraw/zinc/62/08/36/553620836.db2.gz OSAQUJZFSIASGY-CPJSRVTESA-N 1 2 510.585 5.074 50 0 KKAALO Cc1nn(-c2ccc(C)c(C)c2)c2nc(C)c(CCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(C)c12 ZINC000020282920 553631545 /nfs/dbraw/zinc/63/15/45/553631545.db2.gz QRWLAIDZOGNKJS-UHFFFAOYSA-N 1 2 511.670 5.366 50 0 KKAALO Cc1nn2c(nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)c1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019894484 553632005 /nfs/dbraw/zinc/63/20/05/553632005.db2.gz LZZLYSYJGXCEBS-UHFFFAOYSA-N 1 2 513.951 5.335 50 0 KKAALO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019894476 553632098 /nfs/dbraw/zinc/63/20/98/553632098.db2.gz DREIFSDUOXOYET-RBBKRZOGSA-N 1 2 503.956 5.155 50 0 KKAALO Brc1ccc2c(c1)c1cc(Br)cc(Br)c1n2C[NH+]1CCOCC1 ZINC000019938699 553637766 /nfs/dbraw/zinc/63/77/66/553637766.db2.gz BOJJQTAUVXWZRK-UHFFFAOYSA-N 1 2 503.032 5.372 50 0 KKAALO O=C(Nc1ccc[nH+]c1NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1Cl ZINC000020366023 553643269 /nfs/dbraw/zinc/64/32/69/553643269.db2.gz FYINEDYLVSIKBD-UHFFFAOYSA-N 1 2 504.727 6.232 50 0 KKAALO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH+]3CCN(c4ccccc4F)CC3)cc21 ZINC000020440024 553649213 /nfs/dbraw/zinc/64/92/13/553649213.db2.gz HRWYSMDMRHLCAI-VWLOTQADSA-N 1 2 515.629 5.151 50 0 KKAALO CCC[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020033373 553667090 /nfs/dbraw/zinc/66/70/90/553667090.db2.gz DWJJNMLYNNFYDS-UHFFFAOYSA-N 1 2 510.084 5.844 50 0 KKAALO CCC[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020033373 553667091 /nfs/dbraw/zinc/66/70/91/553667091.db2.gz DWJJNMLYNNFYDS-UHFFFAOYSA-N 1 2 510.084 5.844 50 0 KKAALO COc1ccc(-n2nnnc2[C@H]([NH2+]CCc2c(C)[nH]c3ccccc32)c2ccc(Cl)cc2Cl)cc1 ZINC000020506577 553668019 /nfs/dbraw/zinc/66/80/19/553668019.db2.gz MMJLJYXZPQGQGS-RUZDIDTESA-N 1 2 507.425 5.689 50 0 KKAALO Cc1cccc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCN(c5ccccc5Cl)CC4)ccc3c2=O)c1 ZINC000084213105 553677327 /nfs/dbraw/zinc/67/73/27/553677327.db2.gz MVBWWECOOACNAX-OAQYLSRUSA-N 1 2 521.013 5.109 50 0 KKAALO COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3OC)C3C(=O)C2[C@H](c2cccc(OC)c2OC)[NH2+][C@H]3c2cccc(OC)c2OC)c1OC ZINC000095100682 553699433 /nfs/dbraw/zinc/69/94/33/553699433.db2.gz VAYXHRUVUUPVJG-FWXVZOJLSA-N 1 2 684.786 6.028 50 0 KKAALO CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4nc[nH+]c(N)c34)cc2s1 ZINC000095564492 553704398 /nfs/dbraw/zinc/70/43/98/553704398.db2.gz UHZBJJRBPXOONG-UHFFFAOYSA-N 1 2 586.681 5.613 50 0 KKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)c1ccc2c(c1)OCCO2 ZINC000021158746 553708056 /nfs/dbraw/zinc/70/80/56/553708056.db2.gz KCIXOUMFDIXBBR-HXUWFJFHSA-N 1 2 514.601 5.089 50 0 KKAALO O=C(NCc1cccc(Br)c1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162385 553708651 /nfs/dbraw/zinc/70/86/51/553708651.db2.gz UDTCMDAMEZASDE-UHFFFAOYSA-N 1 2 521.434 5.519 50 0 KKAALO CC[N@H+](CCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(C)cc2)CC1)c1cccc(C)c1 ZINC000021162816 553708902 /nfs/dbraw/zinc/70/89/02/553708902.db2.gz GJZMZUQUHDUKBM-UHFFFAOYSA-N 1 2 523.725 5.951 50 0 KKAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(C)cc2)CC1)c1cccc(C)c1 ZINC000021162816 553708905 /nfs/dbraw/zinc/70/89/05/553708905.db2.gz GJZMZUQUHDUKBM-UHFFFAOYSA-N 1 2 523.725 5.951 50 0 KKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000021163011 553709249 /nfs/dbraw/zinc/70/92/49/553709249.db2.gz LRJXUNRSLPGGBC-DHOKPAABSA-N 1 2 510.726 6.331 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000021548903 553712230 /nfs/dbraw/zinc/71/22/30/553712230.db2.gz NOKVQXULKTYAMX-LJAQVGFWSA-N 1 2 502.021 7.451 50 0 KKAALO COc1ccc2occ([C@@H]3c4c(C)nn(-c5ccccc5)c4[NH+]=C4N(Cc5ccccc5)c5ccccc5N43)c(=O)c2c1 ZINC000096021962 553718730 /nfs/dbraw/zinc/71/87/30/553718730.db2.gz WCGNFEPBBZCVFV-JGCGQSQUSA-N 1 2 565.633 6.913 50 0 KKAALO Cn1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cccc(Oc3ccc(Cl)cc3)c2)c2ccccc21 ZINC000096275509 553732551 /nfs/dbraw/zinc/73/25/51/553732551.db2.gz BHUAQNWFCUQYNB-HHHXNRCGSA-N 1 2 518.057 5.594 50 0 KKAALO CCOc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1 ZINC000096278350 553734871 /nfs/dbraw/zinc/73/48/71/553734871.db2.gz QKCSSDZKBAFWIS-PMERELPUSA-N 1 2 525.693 5.367 50 0 KKAALO COC(=O)CCCCCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022336353 553737812 /nfs/dbraw/zinc/73/78/12/553737812.db2.gz GZHWJHIHMAEKBS-UHFFFAOYSA-N 1 2 540.701 5.064 50 0 KKAALO COC(=O)CCCCCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022336353 553737814 /nfs/dbraw/zinc/73/78/14/553737814.db2.gz GZHWJHIHMAEKBS-UHFFFAOYSA-N 1 2 540.701 5.064 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)cc1 ZINC000096287455 553738286 /nfs/dbraw/zinc/73/82/86/553738286.db2.gz VDLPZPRTPVGVJD-UHFFFAOYSA-N 1 2 528.656 6.137 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)c1 ZINC000096288221 553739550 /nfs/dbraw/zinc/73/95/50/553739550.db2.gz PKQXJTQIGSYUBW-UHFFFAOYSA-N 1 2 522.674 6.005 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000096288281 553739560 /nfs/dbraw/zinc/73/95/60/553739560.db2.gz YWXHOQUZSMTJLL-UHFFFAOYSA-N 1 2 504.609 6.074 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000096288289 553739592 /nfs/dbraw/zinc/73/95/92/553739592.db2.gz MIFAKNLALSLTPC-UHFFFAOYSA-N 1 2 504.609 6.074 50 0 KKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096289549 553741770 /nfs/dbraw/zinc/74/17/70/553741770.db2.gz WHRUKEREGQURNB-UHFFFAOYSA-N 1 2 518.642 6.434 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096289768 553741937 /nfs/dbraw/zinc/74/19/37/553741937.db2.gz XZXLUNSOMOCKRS-UHFFFAOYSA-N 1 2 506.606 5.618 50 0 KKAALO O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cc4ccccc4s3)cn21)NCC[NH+]1CCOCC1 ZINC000096292439 553746444 /nfs/dbraw/zinc/74/64/44/553746444.db2.gz YKRPJFYRXWATBX-UHFFFAOYSA-N 1 2 510.663 5.264 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000096294421 553747785 /nfs/dbraw/zinc/74/77/85/553747785.db2.gz AMJZIFQJFQYBAZ-UHFFFAOYSA-N 1 2 508.666 5.820 50 0 KKAALO O=C(C1CCCCC1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022674888 553749484 /nfs/dbraw/zinc/74/94/84/553749484.db2.gz VMPNNJMEOVTUCQ-VWLOTQADSA-N 1 2 509.012 6.341 50 0 KKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317367 553750142 /nfs/dbraw/zinc/75/01/42/553750142.db2.gz GYKJTPCZAHCNKV-KRWDZBQOSA-N 1 2 515.460 6.298 50 0 KKAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022852779 553761460 /nfs/dbraw/zinc/76/14/60/553761460.db2.gz QQIHSKSLVGRWFL-HHHXNRCGSA-N 1 2 525.678 5.310 50 0 KKAALO Cc1ccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000022852398 553761611 /nfs/dbraw/zinc/76/16/11/553761611.db2.gz SFTPACBCLZQLIK-JOCHJYFZSA-N 1 2 506.031 5.630 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852787 553761818 /nfs/dbraw/zinc/76/18/18/553761818.db2.gz QWMRWHOZBJXVSR-AREMUKBSSA-N 1 2 513.642 5.441 50 0 KKAALO CCOP(=O)(OCC)[C@H](NCC[NH2+][C@H](c1ccccc1)P(=O)(OCC)OCC)c1ccccc1 ZINC000022936040 553768175 /nfs/dbraw/zinc/76/81/75/553768175.db2.gz KKAYOXUEXBLSDW-ZEQRLZLVSA-N 1 2 512.524 6.095 50 0 KKAALO NC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccccc3)nc3ccccc31)C[N@@H+](Cc1ccccc1)CC2 ZINC000023153833 553770655 /nfs/dbraw/zinc/77/06/55/553770655.db2.gz GQPLENYAXYHLBD-UHFFFAOYSA-N 1 2 518.642 5.873 50 0 KKAALO NC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccccc3)nc3ccccc31)C[N@H+](Cc1ccccc1)CC2 ZINC000023153833 553770657 /nfs/dbraw/zinc/77/06/57/553770657.db2.gz GQPLENYAXYHLBD-UHFFFAOYSA-N 1 2 518.642 5.873 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153717 553770693 /nfs/dbraw/zinc/77/06/93/553770693.db2.gz ICHCHIKBUKLPKS-UHFFFAOYSA-N 1 2 500.620 5.897 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153717 553770695 /nfs/dbraw/zinc/77/06/95/553770695.db2.gz ICHCHIKBUKLPKS-UHFFFAOYSA-N 1 2 500.620 5.897 50 0 KKAALO Cc1cc(C(=O)N2CCC[N@H+](Cc3cc(=O)c(OCc4ccc(C(C)(C)C)cc4)co3)CC2)n(C(C)(C)C)n1 ZINC000023305008 553772277 /nfs/dbraw/zinc/77/22/77/553772277.db2.gz MUADOGJREWBKFA-UHFFFAOYSA-N 1 2 534.701 5.124 50 0 KKAALO Cc1cc(C(=O)N2CCC[N@@H+](Cc3cc(=O)c(OCc4ccc(C(C)(C)C)cc4)co3)CC2)n(C(C)(C)C)n1 ZINC000023305008 553772279 /nfs/dbraw/zinc/77/22/79/553772279.db2.gz MUADOGJREWBKFA-UHFFFAOYSA-N 1 2 534.701 5.124 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023426805 553775170 /nfs/dbraw/zinc/77/51/70/553775170.db2.gz PUQIVDLVGQRAFA-AWCRTANDSA-N 1 2 505.058 5.554 50 0 KKAALO CC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023427466 553775342 /nfs/dbraw/zinc/77/53/42/553775342.db2.gz NDPMXDAEJDAZCV-MUUNZHRXSA-N 1 2 506.046 5.959 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023428586 553775371 /nfs/dbraw/zinc/77/53/71/553775371.db2.gz QMPKWKXYMVYOHX-AWCRTANDSA-N 1 2 520.073 5.490 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023432801 553775938 /nfs/dbraw/zinc/77/59/38/553775938.db2.gz WIHDUFHUIJHSKC-HHHXNRCGSA-N 1 2 529.464 5.483 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023433945 553776105 /nfs/dbraw/zinc/77/61/05/553776105.db2.gz YUQWNJSLGDJSIC-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023433954 553776149 /nfs/dbraw/zinc/77/61/49/553776149.db2.gz WKMSLWRLIADJIH-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(C)oc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023434093 553776519 /nfs/dbraw/zinc/77/65/19/553776519.db2.gz GXBFTSWGOJVCLH-AREMUKBSSA-N 1 2 511.018 5.052 50 0 KKAALO O=C(c1cccc(Cl)c1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023435602 553776821 /nfs/dbraw/zinc/77/68/21/553776821.db2.gz REBDAQNSBVWIFZ-VWLOTQADSA-N 1 2 505.392 5.988 50 0 KKAALO O=C(c1cccc(F)c1F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440857 553778544 /nfs/dbraw/zinc/77/85/44/553778544.db2.gz JBPOEMZCTFDYFY-DEOSSOPVSA-N 1 2 506.927 5.612 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000023440656 553778588 /nfs/dbraw/zinc/77/85/88/553778588.db2.gz IHNMLRJYOCORMY-SANMLTNESA-N 1 2 513.465 6.026 50 0 KKAALO O=C(c1c(F)cccc1F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023441411 553778867 /nfs/dbraw/zinc/77/88/67/553778867.db2.gz PDLMTHGUBCFRGF-XMMPIXPASA-N 1 2 506.927 5.612 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023443225 553779394 /nfs/dbraw/zinc/77/93/94/553779394.db2.gz XUEDHEYMZSQLJU-AREMUKBSSA-N 1 2 527.448 5.496 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023450079 553781947 /nfs/dbraw/zinc/78/19/47/553781947.db2.gz OAGARPSJGJIXJJ-AREMUKBSSA-N 1 2 517.066 5.360 50 0 KKAALO C[C@@H](NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2)c1ccccc1Br ZINC000023508153 553787257 /nfs/dbraw/zinc/78/72/57/553787257.db2.gz YOVYVFYYVXJAMT-LJQANCHMSA-N 1 2 500.440 6.047 50 0 KKAALO C[C@@H](NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2)c1ccccc1Br ZINC000023508153 553787258 /nfs/dbraw/zinc/78/72/58/553787258.db2.gz YOVYVFYYVXJAMT-LJQANCHMSA-N 1 2 500.440 6.047 50 0 KKAALO CO[C@@H](C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(Cl)c4)n3)cc2)CC1)c1ccccc1 ZINC000025142911 553793691 /nfs/dbraw/zinc/79/36/91/553793691.db2.gz JLOUUITUJZOZEM-RUZDIDTESA-N 1 2 503.002 5.089 50 0 KKAALO CO[C@@H](C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1)c1ccccc1 ZINC000025145361 553794723 /nfs/dbraw/zinc/79/47/23/553794723.db2.gz LUPTVPNJQDTIBK-RUZDIDTESA-N 1 2 503.002 5.089 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2ccc(Cl)cc2)c1 ZINC000025145689 553795008 /nfs/dbraw/zinc/79/50/08/553795008.db2.gz MUDQCSMYXNAJMO-SSEXGKCCSA-N 1 2 515.053 6.218 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)OCc2cccc(Cl)c2)c1 ZINC000025146332 553795276 /nfs/dbraw/zinc/79/52/76/553795276.db2.gz DVWCWJRNHTVUDL-SSEXGKCCSA-N 1 2 515.053 6.218 50 0 KKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000025147474 553795567 /nfs/dbraw/zinc/79/55/67/553795567.db2.gz IKDHYTPNOJASDH-HHHXNRCGSA-N 1 2 524.995 6.389 50 0 KKAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(-c4ccc(C)cc4)nc4ccc(Br)cc43)CC2)c1 ZINC000097949337 553801711 /nfs/dbraw/zinc/80/17/11/553801711.db2.gz MWDHQGBFCBGFOK-UHFFFAOYSA-N 1 2 560.492 5.948 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097951069 553807032 /nfs/dbraw/zinc/80/70/32/553807032.db2.gz CQIZUKHZVDGYSF-PMACEKPBSA-N 1 2 538.401 5.808 50 0 KKAALO Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000097951603 553810248 /nfs/dbraw/zinc/81/02/48/553810248.db2.gz HUHNKYGXUQZHJJ-UHFFFAOYSA-N 1 2 542.492 5.592 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097952919 553817768 /nfs/dbraw/zinc/81/77/68/553817768.db2.gz SROUHTVCLQCNTN-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097952919 553817772 /nfs/dbraw/zinc/81/77/72/553817772.db2.gz SROUHTVCLQCNTN-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO Cc1cc(-c2c(C)nc3scc(CC(=O)N4CC[NH+](C/C=C/c5ccccc5)CC4)n3c2=O)nn1-c1cccc(Cl)c1 ZINC000097956299 553837706 /nfs/dbraw/zinc/83/77/06/553837706.db2.gz IKVKAOBVCWRBNW-JXMROGBWSA-N 1 2 599.160 5.279 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(/C=C4\SC(=O)N(Cc5ccccc5C(F)(F)F)C4=O)cc3)CC2)cc1 ZINC000097956340 553838214 /nfs/dbraw/zinc/83/82/14/553838214.db2.gz MGUHMFMTSNNXER-IMRQLAEWSA-N 1 2 595.643 5.909 50 0 KKAALO COc1ccc2c(C)c(CCC(=O)N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c(=O)oc2c1 ZINC000097957185 553844838 /nfs/dbraw/zinc/84/48/38/553844838.db2.gz VCQJKOYPVXCEBI-UHFFFAOYSA-N 1 2 532.587 5.255 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963450 553890179 /nfs/dbraw/zinc/89/01/79/553890179.db2.gz ZXQJNGIYAUXQKA-UHFFFAOYSA-N 1 2 601.750 5.487 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963450 553890181 /nfs/dbraw/zinc/89/01/81/553890181.db2.gz ZXQJNGIYAUXQKA-UHFFFAOYSA-N 1 2 601.750 5.487 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000033355105 553933188 /nfs/dbraw/zinc/93/31/88/553933188.db2.gz LURRKJZWONROKU-IZLXSDGUSA-N 1 2 532.065 5.026 50 0 KKAALO O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033356105 553939242 /nfs/dbraw/zinc/93/92/42/553939242.db2.gz GWJFSAFVJACMAI-AREMUKBSSA-N 1 2 623.038 5.499 50 0 KKAALO Cc1ccc(-c2nnc(Nc3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000097969506 553941844 /nfs/dbraw/zinc/94/18/44/553941844.db2.gz XXUXJOUTFCOVCA-UHFFFAOYSA-N 1 2 691.858 5.013 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2csc(-c3cccc(OCc4ccc(Cl)cc4Cl)c3)n2)CC1 ZINC000034717458 553995868 /nfs/dbraw/zinc/99/58/68/553995868.db2.gz JOCWUUOCTGVCFR-UHFFFAOYSA-N 1 2 506.455 5.100 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC2CCCC2)C(C)C)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768848 554003031 /nfs/dbraw/zinc/00/30/31/554003031.db2.gz SEKIILIVHVKYJW-UHFFFAOYSA-N 1 2 518.677 5.896 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC2CCCC2)C(C)C)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768848 554003028 /nfs/dbraw/zinc/00/30/28/554003028.db2.gz SEKIILIVHVKYJW-UHFFFAOYSA-N 1 2 518.677 5.896 50 0 KKAALO CCN(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1ccc(OC)cc1)CC2)C(=O)c1c(F)cccc1F ZINC000034768997 554003207 /nfs/dbraw/zinc/00/32/07/554003207.db2.gz ROBXVQWKLFCRFR-UHFFFAOYSA-N 1 2 516.592 5.380 50 0 KKAALO CCN(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1ccc(OC)cc1)CC2)C(=O)c1c(F)cccc1F ZINC000034768997 554003204 /nfs/dbraw/zinc/00/32/04/554003204.db2.gz ROBXVQWKLFCRFR-UHFFFAOYSA-N 1 2 516.592 5.380 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788345 554005861 /nfs/dbraw/zinc/00/58/61/554005861.db2.gz HQDBNBXJPWCCPZ-MUUNZHRXSA-N 1 2 519.686 5.117 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788345 554005858 /nfs/dbraw/zinc/00/58/58/554005858.db2.gz HQDBNBXJPWCCPZ-MUUNZHRXSA-N 1 2 519.686 5.117 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C)c1ccccc1 ZINC000034829902 554013480 /nfs/dbraw/zinc/01/34/80/554013480.db2.gz LATVYWRMDADKQR-LOMAHXHCSA-N 1 2 519.686 5.088 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C)c1ccccc1 ZINC000034829902 554013475 /nfs/dbraw/zinc/01/34/75/554013475.db2.gz LATVYWRMDADKQR-LOMAHXHCSA-N 1 2 519.686 5.088 50 0 KKAALO O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1[NH+]1CCN(C(=S)Nc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000097985328 554022790 /nfs/dbraw/zinc/02/27/90/554022790.db2.gz GCRCSGPUZRHKPJ-IZLXSDGUSA-N 1 2 563.148 5.582 50 0 KKAALO COc1ccccc1CNC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000034915595 554029941 /nfs/dbraw/zinc/02/99/41/554029941.db2.gz KHQQUIJBNMZWHK-HHHXNRCGSA-N 1 2 530.015 5.412 50 0 KKAALO O=C1C([C@@H](c2ccc(Br)cc2)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000097992530 554030512 /nfs/dbraw/zinc/03/05/12/554030512.db2.gz RCIUKKYPGCTKPE-JOCHJYFZSA-N 1 2 550.482 5.426 50 0 KKAALO O=C1C([C@H](c2ccc(Br)cc2)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000097992529 554030609 /nfs/dbraw/zinc/03/06/09/554030609.db2.gz RCIUKKYPGCTKPE-QFIPXVFZSA-N 1 2 550.482 5.426 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000097995717 554037005 /nfs/dbraw/zinc/03/70/05/554037005.db2.gz CTPAIPJQMBBRHO-UHFFFAOYSA-N 1 2 654.778 5.528 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Br)cc2)c(OC)cc1Cl ZINC000098008999 554068423 /nfs/dbraw/zinc/06/84/23/554068423.db2.gz NJTZVUQPUUUSNA-XMMPIXPASA-N 1 2 553.844 6.397 50 0 KKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(I)c2)c(C)c1 ZINC000098009087 554069338 /nfs/dbraw/zinc/06/93/38/554069338.db2.gz XRUMGENFIOUEDQ-XMMPIXPASA-N 1 2 534.401 6.185 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(I)cc2)c(OC)cc1Cl ZINC000098009086 554069368 /nfs/dbraw/zinc/06/93/68/554069368.db2.gz NMMLFPJSCOQXJY-XMMPIXPASA-N 1 2 600.844 6.239 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1 ZINC000098009898 554072317 /nfs/dbraw/zinc/07/23/17/554072317.db2.gz TYYILSPZONOKLQ-UHFFFAOYSA-N 1 2 553.613 6.305 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769378 554072498 /nfs/dbraw/zinc/07/24/98/554072498.db2.gz VWDQUQJYGISZJZ-UHFFFAOYSA-N 1 2 517.983 5.965 50 0 KKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1C(C)C ZINC000035769120 554072592 /nfs/dbraw/zinc/07/25/92/554072592.db2.gz FSWNMNJVAIQBEQ-UHFFFAOYSA-N 1 2 504.678 6.446 50 0 KKAALO CCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)OC ZINC000035843691 554082361 /nfs/dbraw/zinc/08/23/61/554082361.db2.gz AFKMMYVYPFSORC-LJQANCHMSA-N 1 2 518.485 5.710 50 0 KKAALO CCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)OC ZINC000035843691 554082356 /nfs/dbraw/zinc/08/23/56/554082356.db2.gz AFKMMYVYPFSORC-LJQANCHMSA-N 1 2 518.485 5.710 50 0 KKAALO Cc1ccc(-c2nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(Cc3ccccc3)c(C)[nH+]2)cc1 ZINC000035891224 554090425 /nfs/dbraw/zinc/09/04/25/554090425.db2.gz TUJJVLBJTVNKIQ-UHFFFAOYSA-N 1 2 516.642 5.001 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)o2)[nH+]1 ZINC000098015233 554097226 /nfs/dbraw/zinc/09/72/26/554097226.db2.gz SXIKBSMPTDXGTH-UHFFFAOYSA-N 1 2 557.598 5.539 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)COc1ccccc1 ZINC000035925740 554097876 /nfs/dbraw/zinc/09/78/76/554097876.db2.gz YKLXNHBVMYSRPN-UHFFFAOYSA-N 1 2 516.592 5.136 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)COc1ccccc1 ZINC000035925740 554097872 /nfs/dbraw/zinc/09/78/72/554097872.db2.gz YKLXNHBVMYSRPN-UHFFFAOYSA-N 1 2 516.592 5.136 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c(C)c(C)[nH+]3)c2)C1 ZINC000098015328 554098097 /nfs/dbraw/zinc/09/80/97/554098097.db2.gz RHMMTBIVGNCBGQ-SANMLTNESA-N 1 2 641.760 6.146 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015329 554098191 /nfs/dbraw/zinc/09/81/91/554098191.db2.gz RRZHPIUXMWIMGO-UHFFFAOYSA-N 1 2 605.730 7.003 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NC3CC3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015371 554098526 /nfs/dbraw/zinc/09/85/26/554098526.db2.gz XOXJHRVKGJMMKB-UHFFFAOYSA-N 1 2 541.643 5.623 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015375 554098810 /nfs/dbraw/zinc/09/88/10/554098810.db2.gz XJEHNPWEYONMPA-SANMLTNESA-N 1 2 641.760 6.146 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3ccccc3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000098015413 554099272 /nfs/dbraw/zinc/09/92/72/554099272.db2.gz KSBLVBOOUPOWOO-UHFFFAOYSA-N 1 2 558.151 6.296 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1cccc(Nc2c(Oc3ccc(Cl)cc3)cnn(-c3cccc(Cl)c3)c2=O)c1 ZINC000098015457 554099502 /nfs/dbraw/zinc/09/95/02/554099502.db2.gz IZBCZNHYVPNMLA-UHFFFAOYSA-N 1 2 580.472 5.137 50 0 KKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(OC)cc(OC)c2)c2ccccc21 ZINC000098016510 554102048 /nfs/dbraw/zinc/10/20/48/554102048.db2.gz BPTJQTRXSXCWDB-NDEPHWFRSA-N 1 2 555.675 5.274 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019586 554113204 /nfs/dbraw/zinc/11/32/04/554113204.db2.gz WSPUNEGLVVRKAJ-KXQOOQHDSA-N 1 2 697.901 8.698 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019586 554113207 /nfs/dbraw/zinc/11/32/07/554113207.db2.gz WSPUNEGLVVRKAJ-KXQOOQHDSA-N 1 2 697.901 8.698 50 0 KKAALO CC[C@H]1S[C@@H](c2ccccc2Cl)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000098021273 554117781 /nfs/dbraw/zinc/11/77/81/554117781.db2.gz IGBGDKLSUZKRTO-GGAORHGYSA-N 1 2 541.039 5.561 50 0 KKAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1 ZINC000098021330 554118192 /nfs/dbraw/zinc/11/81/92/554118192.db2.gz HXPLRZPHJFZUPE-UHFFFAOYSA-N 1 2 536.520 5.993 50 0 KKAALO Cc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000098021464 554118960 /nfs/dbraw/zinc/11/89/60/554118960.db2.gz CUWWAEJAQPTGNV-UHFFFAOYSA-N 1 2 540.611 5.367 50 0 KKAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)c(C)n2Cc1ccccc1 ZINC000036006991 554131885 /nfs/dbraw/zinc/13/18/85/554131885.db2.gz OJEIBORPIOQWET-UHFFFAOYSA-N 1 2 521.583 6.030 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)N4CCCC4)c3)n2)cc1OC ZINC000036053856 554158686 /nfs/dbraw/zinc/15/86/86/554158686.db2.gz UHBYJAHHKQQMGI-UHFFFAOYSA-N 1 2 506.672 5.009 50 0 KKAALO O=C(NCc1cccnc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1 ZINC000036063999 554162541 /nfs/dbraw/zinc/16/25/41/554162541.db2.gz QASKUILZOPJWQS-UHFFFAOYSA-N 1 2 500.002 5.379 50 0 KKAALO O=C(NCc1cccnc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1 ZINC000036063999 554162544 /nfs/dbraw/zinc/16/25/44/554162544.db2.gz QASKUILZOPJWQS-UHFFFAOYSA-N 1 2 500.002 5.379 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3ccc(C(=O)N4CCCC4)cc3)[nH+]c(C)c2C)cc1OC ZINC000036064153 554163296 /nfs/dbraw/zinc/16/32/96/554163296.db2.gz HQWIDEWFANHDTO-UHFFFAOYSA-N 1 2 520.699 5.318 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065695 554164881 /nfs/dbraw/zinc/16/48/81/554164881.db2.gz JOBFJQONPYHGGO-UHFFFAOYSA-N 1 2 500.549 5.609 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065695 554164883 /nfs/dbraw/zinc/16/48/83/554164883.db2.gz JOBFJQONPYHGGO-UHFFFAOYSA-N 1 2 500.549 5.609 50 0 KKAALO CCN(C)C(=O)c1ccc(CSc2nc(N3CCN(c4ccccc4Cl)CC3)c(C)c(C)[nH+]2)cc1 ZINC000036070872 554167594 /nfs/dbraw/zinc/16/75/94/554167594.db2.gz PONOEXWYUUJRFV-UHFFFAOYSA-N 1 2 510.107 5.458 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccc(NCCc3ccc(Cl)cc3)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000098049719 554168503 /nfs/dbraw/zinc/16/85/03/554168503.db2.gz GBAQYMMMTJBNKG-UHFFFAOYSA-N 1 2 581.060 5.202 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072197 554169665 /nfs/dbraw/zinc/16/96/65/554169665.db2.gz YFYDYGLQJRLJAS-UHFFFAOYSA-N 1 2 500.549 5.609 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072197 554169668 /nfs/dbraw/zinc/16/96/68/554169668.db2.gz YFYDYGLQJRLJAS-UHFFFAOYSA-N 1 2 500.549 5.609 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@H](O)COCC(C)C ZINC000036304705 554214445 /nfs/dbraw/zinc/21/44/45/554214445.db2.gz WMJIEHMHYSRBKI-SANMLTNESA-N 1 2 503.643 5.910 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COCC(C)C ZINC000036304705 554214443 /nfs/dbraw/zinc/21/44/43/554214443.db2.gz WMJIEHMHYSRBKI-SANMLTNESA-N 1 2 503.643 5.910 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@H+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1ccccc1 ZINC000036308106 554216859 /nfs/dbraw/zinc/21/68/59/554216859.db2.gz XYPKUPYDHWGUKM-RUZDIDTESA-N 1 2 509.606 5.915 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@@H+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1ccccc1 ZINC000036308106 554216857 /nfs/dbraw/zinc/21/68/57/554216857.db2.gz XYPKUPYDHWGUKM-RUZDIDTESA-N 1 2 509.606 5.915 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)cc3Cl)[nH+]c3cc(C)c(C)cc32)C1 ZINC000037398872 554241147 /nfs/dbraw/zinc/24/11/47/554241147.db2.gz VTQZHNXLOHDFPX-LJQANCHMSA-N 1 2 502.442 5.352 50 0 KKAALO COc1cccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037399408 554241495 /nfs/dbraw/zinc/24/14/95/554241495.db2.gz KOGABZJHQDJCGC-UHFFFAOYSA-N 1 2 514.626 5.630 50 0 KKAALO Cc1csc2nc(-c3ccc(F)cc3)c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n12 ZINC000037399991 554241673 /nfs/dbraw/zinc/24/16/73/554241673.db2.gz CNVHQOQKJJCYNY-UHFFFAOYSA-N 1 2 502.537 5.487 50 0 KKAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000038139346 554260107 /nfs/dbraw/zinc/26/01/07/554260107.db2.gz RUMNKXDSWFEZKL-UHFFFAOYSA-N 1 2 543.712 5.253 50 0 KKAALO CCc1ccc(-c2nc(CSCC(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1 ZINC000049673006 554324388 /nfs/dbraw/zinc/32/43/88/554324388.db2.gz AHIWSTMZWSQJHA-UHFFFAOYSA-N 1 2 513.107 5.037 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000053338762 554342764 /nfs/dbraw/zinc/34/27/64/554342764.db2.gz BDZOTNDYNXSUND-KJHMZRPRSA-N 1 2 561.037 6.188 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000053338762 554342767 /nfs/dbraw/zinc/34/27/67/554342767.db2.gz BDZOTNDYNXSUND-KJHMZRPRSA-N 1 2 561.037 6.188 50 0 KKAALO CC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccc(C)cc2)C[C@@H]1C ZINC000054672184 554349995 /nfs/dbraw/zinc/34/99/95/554349995.db2.gz PEDMVVUASKUULA-FKAPRUDGSA-N 1 2 510.682 5.345 50 0 KKAALO CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000059844527 554447964 /nfs/dbraw/zinc/44/79/64/554447964.db2.gz QGZPYOVEQRXBTK-UHFFFAOYSA-N 1 2 590.518 6.126 50 0 biogenic KKAALO CCOC(=O)c1sc2nc(C[NH2+]Cc3ccccc3Cl)nc(NCc3ccccc3Cl)c2c1C ZINC000062646964 554507761 /nfs/dbraw/zinc/50/77/61/554507761.db2.gz NNGFHTXJGAMTJC-UHFFFAOYSA-N 1 2 515.466 6.385 50 0 KKAALO Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000063481294 554509398 /nfs/dbraw/zinc/50/93/98/554509398.db2.gz NDDJEOCNIMSESK-UHFFFAOYSA-N 1 2 519.498 5.128 50 0 KKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)cc2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869993 554519565 /nfs/dbraw/zinc/51/95/65/554519565.db2.gz KSIWVSUWOISFQC-UHFFFAOYSA-N 1 2 502.434 5.730 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(I)c3)cc1)=[NH+]CC2 ZINC000100947764 554536241 /nfs/dbraw/zinc/53/62/41/554536241.db2.gz YYKPSMPVKAJVIE-UHFFFAOYSA-N 1 2 541.389 5.540 50 0 KKAALO CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Nc2nc(N3CCCC3)cc(C)[nH+]2)cc1 ZINC000100957738 554540641 /nfs/dbraw/zinc/54/06/41/554540641.db2.gz CWIOTKBSAGYXQK-UHFFFAOYSA-N 1 2 532.464 5.091 50 0 KKAALO CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Nc2nc(N(CC)CC)cc(C)[nH+]2)cc1 ZINC000100957861 554540894 /nfs/dbraw/zinc/54/08/94/554540894.db2.gz ICWSBBDQAPMJHN-UHFFFAOYSA-N 1 2 534.480 5.337 50 0 KKAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000100961381 554542528 /nfs/dbraw/zinc/54/25/28/554542528.db2.gz GDAMZVVPLOKUNQ-UHFFFAOYSA-N 1 2 532.691 5.169 50 0 KKAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000100961381 554542531 /nfs/dbraw/zinc/54/25/31/554542531.db2.gz GDAMZVVPLOKUNQ-UHFFFAOYSA-N 1 2 532.691 5.169 50 0 KKAALO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000101081793 554579200 /nfs/dbraw/zinc/57/92/00/554579200.db2.gz SUUWRBUJDFAXEU-RUZDIDTESA-N 1 2 583.470 5.580 50 0 KKAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000101107719 554640501 /nfs/dbraw/zinc/64/05/01/554640501.db2.gz LUPMTHZHLJQMET-RUZDIDTESA-N 1 2 583.470 5.580 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101153478 554658114 /nfs/dbraw/zinc/65/81/14/554658114.db2.gz VLGFCPJTZUAQFW-KEZOAJOQSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101153478 554658117 /nfs/dbraw/zinc/65/81/17/554658117.db2.gz VLGFCPJTZUAQFW-KEZOAJOQSA-N 1 2 537.925 5.513 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101189853 554670547 /nfs/dbraw/zinc/67/05/47/554670547.db2.gz BPFZBEJGNUWAEY-SZAHLOSFSA-N 1 2 577.725 6.530 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101189853 554670549 /nfs/dbraw/zinc/67/05/49/554670549.db2.gz BPFZBEJGNUWAEY-SZAHLOSFSA-N 1 2 577.725 6.530 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101226168 554688722 /nfs/dbraw/zinc/68/87/22/554688722.db2.gz GGTFJDFYKGXPKD-KKLWWLSJSA-N 1 2 579.716 6.656 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101226168 554688724 /nfs/dbraw/zinc/68/87/24/554688724.db2.gz GGTFJDFYKGXPKD-KKLWWLSJSA-N 1 2 579.716 6.656 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308315 554716390 /nfs/dbraw/zinc/71/63/90/554716390.db2.gz FJBUEOHINRWLLN-UHFFFAOYSA-N 1 2 602.120 5.888 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101321693 554728201 /nfs/dbraw/zinc/72/82/01/554728201.db2.gz OEWCIQBXUMKDIU-BYSIJJKSSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101321693 554728203 /nfs/dbraw/zinc/72/82/03/554728203.db2.gz OEWCIQBXUMKDIU-BYSIJJKSSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cccc(CN2c3ccccc3O/C(=C/c3ccc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc3)C2=O)c1 ZINC000101506550 554790422 /nfs/dbraw/zinc/79/04/22/554790422.db2.gz WESCMWJTUZGPGG-QXUDOOCXSA-N 1 2 587.676 5.648 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OC)cc3OC)n2)CC1 ZINC000101514568 554793581 /nfs/dbraw/zinc/79/35/81/554793581.db2.gz XTEXQMGPELMEMK-UHFFFAOYSA-N 1 2 641.834 6.800 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OC)cc3OC)n2)CC1 ZINC000101514568 554793585 /nfs/dbraw/zinc/79/35/85/554793585.db2.gz XTEXQMGPELMEMK-UHFFFAOYSA-N 1 2 641.834 6.800 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc4c(c3)OCO4)n2)CC1 ZINC000101514569 554793647 /nfs/dbraw/zinc/79/36/47/554793647.db2.gz MQGCNEQVNWWYQW-UHFFFAOYSA-N 1 2 625.791 6.512 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc4c(c3)OCO4)n2)CC1 ZINC000101514569 554793649 /nfs/dbraw/zinc/79/36/49/554793649.db2.gz MQGCNEQVNWWYQW-UHFFFAOYSA-N 1 2 625.791 6.512 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101591362 554802839 /nfs/dbraw/zinc/80/28/39/554802839.db2.gz LAKIGZOBKWYZKP-CXNUKBDRSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101591362 554802841 /nfs/dbraw/zinc/80/28/41/554802841.db2.gz LAKIGZOBKWYZKP-CXNUKBDRSA-N 1 2 572.592 5.733 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)c1 ZINC000101619771 554807813 /nfs/dbraw/zinc/80/78/13/554807813.db2.gz RWDSPADYHVYLGN-UHFFFAOYSA-N 1 2 534.616 5.431 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc(Cl)c5Cl)CC4)n3c2)cc1 ZINC000101620161 554808786 /nfs/dbraw/zinc/80/87/86/554808786.db2.gz APWAGTOALJEDFB-UHFFFAOYSA-N 1 2 619.574 6.684 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCC(C)C)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000101656619 554819500 /nfs/dbraw/zinc/81/95/00/554819500.db2.gz VCBSXYHIGWUNRW-UHFFFAOYSA-N 1 2 557.686 6.117 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101669707 554823101 /nfs/dbraw/zinc/82/31/01/554823101.db2.gz GYCBCDBJLGBZEQ-KEZOAJOQSA-N 1 2 572.370 6.166 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101669707 554823103 /nfs/dbraw/zinc/82/31/03/554823103.db2.gz GYCBCDBJLGBZEQ-KEZOAJOQSA-N 1 2 572.370 6.166 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000101669945 554823300 /nfs/dbraw/zinc/82/33/00/554823300.db2.gz LMOZLHGQLLMZBV-GGKJBDKJSA-N 1 2 579.027 6.469 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000101671669 554825106 /nfs/dbraw/zinc/82/51/06/554825106.db2.gz OCLURVDADVZYNI-UOWMXVQPSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000101671669 554825107 /nfs/dbraw/zinc/82/51/07/554825107.db2.gz OCLURVDADVZYNI-UOWMXVQPSA-N 1 2 570.645 5.994 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672442 554826113 /nfs/dbraw/zinc/82/61/13/554826113.db2.gz ALXHJQCNRVTVDH-CXNUKBDRSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672442 554826116 /nfs/dbraw/zinc/82/61/16/554826116.db2.gz ALXHJQCNRVTVDH-CXNUKBDRSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672680 554826299 /nfs/dbraw/zinc/82/62/99/554826299.db2.gz MLDICEQIRNJFDZ-CXNUKBDRSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672680 554826300 /nfs/dbraw/zinc/82/63/00/554826300.db2.gz MLDICEQIRNJFDZ-CXNUKBDRSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672757 554826352 /nfs/dbraw/zinc/82/63/52/554826352.db2.gz QTWUYFYGPMEWTJ-CXNUKBDRSA-N 1 2 558.609 6.206 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101672757 554826353 /nfs/dbraw/zinc/82/63/53/554826353.db2.gz QTWUYFYGPMEWTJ-CXNUKBDRSA-N 1 2 558.609 6.206 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673841 554827408 /nfs/dbraw/zinc/82/74/08/554827408.db2.gz AFZHKYXVJZOBBU-UOWMXVQPSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673841 554827409 /nfs/dbraw/zinc/82/74/09/554827409.db2.gz AFZHKYXVJZOBBU-UOWMXVQPSA-N 1 2 589.091 7.111 50 0 KKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc3c(-c4ccccc4)c(C)nn32)cc1 ZINC000101689033 554830192 /nfs/dbraw/zinc/83/01/92/554830192.db2.gz XQDFXNHVCSTYRF-UHFFFAOYSA-N 1 2 561.642 5.067 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000101759144 554836677 /nfs/dbraw/zinc/83/66/77/554836677.db2.gz WXUURNAWFMXXAP-UHFFFAOYSA-N 1 2 614.815 8.147 50 0 KKAALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000101810877 554839758 /nfs/dbraw/zinc/83/97/58/554839758.db2.gz OZPIQOBQVRZQPR-UHFFFAOYSA-N 1 2 543.136 7.227 50 0 KKAALO O=C1c2cccc(N3CC[NH+](Cc4cccn4-c4nccs4)CC3)c2C(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000101869825 554845390 /nfs/dbraw/zinc/84/53/90/554845390.db2.gz CSPZXXJAFZBBII-UHFFFAOYSA-N 1 2 551.594 5.071 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101877714 554845974 /nfs/dbraw/zinc/84/59/74/554845974.db2.gz ITYBUYVPJCVNQG-UHFFFAOYSA-N 1 2 536.554 5.283 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000101894469 554846678 /nfs/dbraw/zinc/84/66/78/554846678.db2.gz VMKYBMFXTGPRDA-NDEPHWFRSA-N 1 2 570.086 5.482 50 0 KKAALO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@H+](Cc3cccc(C(F)(F)F)c3)C2)n1 ZINC000101920450 554851588 /nfs/dbraw/zinc/85/15/88/554851588.db2.gz RFBZMHMSLPQJTF-RDGATRHJSA-N 1 2 559.633 5.027 50 0 KKAALO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)n1 ZINC000101920450 554851591 /nfs/dbraw/zinc/85/15/91/554851591.db2.gz RFBZMHMSLPQJTF-RDGATRHJSA-N 1 2 559.633 5.027 50 0 KKAALO CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102095770 554879211 /nfs/dbraw/zinc/87/92/11/554879211.db2.gz SASUUZDMJOKUPT-MRXNPFEDSA-N 1 2 580.140 5.937 50 0 KKAALO CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102095770 554879214 /nfs/dbraw/zinc/87/92/14/554879214.db2.gz SASUUZDMJOKUPT-MRXNPFEDSA-N 1 2 580.140 5.937 50 0 KKAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@H+]1Cc1ccc(-c2ccccc2Cl)o1 ZINC000102137014 554887784 /nfs/dbraw/zinc/88/77/84/554887784.db2.gz RRBFCMDLGDITEC-KCWPFWIISA-N 1 2 539.039 5.308 50 0 KKAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@@H+]1Cc1ccc(-c2ccccc2Cl)o1 ZINC000102137014 554887785 /nfs/dbraw/zinc/88/77/85/554887785.db2.gz RRBFCMDLGDITEC-KCWPFWIISA-N 1 2 539.039 5.308 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142549 554888574 /nfs/dbraw/zinc/88/85/74/554888574.db2.gz CKQNZGLUZLSWPP-RUZDIDTESA-N 1 2 533.883 6.371 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000102408558 554922829 /nfs/dbraw/zinc/92/28/29/554922829.db2.gz PWPCZWOBAWRIAO-MUUNZHRXSA-N 1 2 554.087 5.782 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000102431146 554927075 /nfs/dbraw/zinc/92/70/75/554927075.db2.gz FOQBMNASNZIASD-UHFFFAOYSA-N 1 2 591.703 6.695 50 0 KKAALO COc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c(OC)c1 ZINC000102454835 554934386 /nfs/dbraw/zinc/93/43/86/554934386.db2.gz QXNLLCFMLSMURY-JOCHJYFZSA-N 1 2 538.648 5.909 50 0 KKAALO COc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c(OC)c1 ZINC000102454835 554934389 /nfs/dbraw/zinc/93/43/89/554934389.db2.gz QXNLLCFMLSMURY-JOCHJYFZSA-N 1 2 538.648 5.909 50 0 KKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591060 554973796 /nfs/dbraw/zinc/97/37/96/554973796.db2.gz KIKRFYOEOFIQJZ-RUZDIDTESA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591344 554973886 /nfs/dbraw/zinc/97/38/86/554973886.db2.gz DSSFLXGCXZVHPD-RUZDIDTESA-N 1 2 537.409 6.728 50 0 KKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591421 554974107 /nfs/dbraw/zinc/97/41/07/554974107.db2.gz OVWDURUUQJOHMO-DEOSSOPVSA-N 1 2 571.854 7.382 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591384 554974137 /nfs/dbraw/zinc/97/41/37/554974137.db2.gz HCFVVNNWADCXAY-RUZDIDTESA-N 1 2 571.854 7.382 50 0 KKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000102596117 554976803 /nfs/dbraw/zinc/97/68/03/554976803.db2.gz LJWAPMCKGOHTET-IZLXSDGUSA-N 1 2 545.045 6.955 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000102620979 554986825 /nfs/dbraw/zinc/98/68/25/554986825.db2.gz LUNFIFVOUBXGQQ-SANMLTNESA-N 1 2 541.623 6.362 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000102620979 554986828 /nfs/dbraw/zinc/98/68/28/554986828.db2.gz LUNFIFVOUBXGQQ-SANMLTNESA-N 1 2 541.623 6.362 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000102707110 555015319 /nfs/dbraw/zinc/01/53/19/555015319.db2.gz VAFXIHSKZHSLEO-RPBOFIJWSA-N 1 2 540.611 5.413 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000102707110 555015321 /nfs/dbraw/zinc/01/53/21/555015321.db2.gz VAFXIHSKZHSLEO-RPBOFIJWSA-N 1 2 540.611 5.413 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000102808064 555073752 /nfs/dbraw/zinc/07/37/52/555073752.db2.gz DXPQSRXPPSFFMU-UHFFFAOYSA-N 1 2 631.842 8.324 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000102808064 555073754 /nfs/dbraw/zinc/07/37/54/555073754.db2.gz DXPQSRXPPSFFMU-UHFFFAOYSA-N 1 2 631.842 8.324 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)c(OC)c1 ZINC000102808321 555073764 /nfs/dbraw/zinc/07/37/64/555073764.db2.gz ZOLLGLAAQIULSM-UHFFFAOYSA-N 1 2 605.804 7.357 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)c(OC)c1 ZINC000102808321 555073766 /nfs/dbraw/zinc/07/37/66/555073766.db2.gz ZOLLGLAAQIULSM-UHFFFAOYSA-N 1 2 605.804 7.357 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000102808080 555073782 /nfs/dbraw/zinc/07/37/82/555073782.db2.gz OIUOGYGTNHVVSP-UHFFFAOYSA-N 1 2 589.761 7.335 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000102808080 555073784 /nfs/dbraw/zinc/07/37/84/555073784.db2.gz OIUOGYGTNHVVSP-UHFFFAOYSA-N 1 2 589.761 7.335 50 0 KKAALO O=C(c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)N1CCOCC1 ZINC000102831029 555078688 /nfs/dbraw/zinc/07/86/88/555078688.db2.gz VIADQBRKNOCWCL-UHFFFAOYSA-N 1 2 536.632 5.666 50 0 KKAALO O=C(c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)N1CCOCC1 ZINC000102831029 555078689 /nfs/dbraw/zinc/07/86/89/555078689.db2.gz VIADQBRKNOCWCL-UHFFFAOYSA-N 1 2 536.632 5.666 50 0 KKAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839715 555080977 /nfs/dbraw/zinc/08/09/77/555080977.db2.gz QVOQAHIGCQRPTJ-AOMKIAJQSA-N 1 2 578.484 5.540 50 0 KKAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839690 555081023 /nfs/dbraw/zinc/08/10/23/555081023.db2.gz UXGJLJGMAOAKOL-KSFYIVLOSA-N 1 2 578.484 5.540 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000102840814 555081478 /nfs/dbraw/zinc/08/14/78/555081478.db2.gz RLILWZJFCQOPKB-AREMUKBSSA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000102840814 555081480 /nfs/dbraw/zinc/08/14/80/555081480.db2.gz RLILWZJFCQOPKB-AREMUKBSSA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000102840816 555081560 /nfs/dbraw/zinc/08/15/60/555081560.db2.gz RLILWZJFCQOPKB-SANMLTNESA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000102840816 555081562 /nfs/dbraw/zinc/08/15/62/555081562.db2.gz RLILWZJFCQOPKB-SANMLTNESA-N 1 2 528.505 5.377 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000102891040 555126575 /nfs/dbraw/zinc/12/65/75/555126575.db2.gz DRKWHMYCGUOUMF-SAYRZEODSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000102891040 555126577 /nfs/dbraw/zinc/12/65/77/555126577.db2.gz DRKWHMYCGUOUMF-SAYRZEODSA-N 1 2 552.845 5.661 50 0 KKAALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000102895385 555134360 /nfs/dbraw/zinc/13/43/60/555134360.db2.gz UCIWKBPUNGKDGH-CVEARBPZSA-N 1 2 535.501 5.644 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(C)c2ccccc2)=[NH+][C@H]3c2ccc(OC)cc2)cc1 ZINC000102901870 555140215 /nfs/dbraw/zinc/14/02/15/555140215.db2.gz DGTYRHRQWXGBHD-DBMTVBIFSA-N 1 2 539.701 6.622 50 0 KKAALO CCOc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=[NH+][C@H]3c2ccc(OCC)cc2)cc1 ZINC000102901915 555140437 /nfs/dbraw/zinc/14/04/37/555140437.db2.gz KATSDLLTTWXFEM-IYDKOSPVSA-N 1 2 595.809 8.181 50 0 KKAALO O=C(Nc1ccccc1OC(F)F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102903207 555140847 /nfs/dbraw/zinc/14/08/47/555140847.db2.gz FOGUWXMBRUHMLP-VWLOTQADSA-N 1 2 551.968 6.327 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1coc3ccc(Cl)cc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000102926438 555150901 /nfs/dbraw/zinc/15/09/01/555150901.db2.gz QLVZVNXNFSCSIB-HKBQPEDESA-N 1 2 570.052 7.558 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1coc3ccccc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000102926511 555151154 /nfs/dbraw/zinc/15/11/54/555151154.db2.gz VJMUNSFADDDXNQ-HKBQPEDESA-N 1 2 535.607 6.904 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3ccncc3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000102943377 555170833 /nfs/dbraw/zinc/17/08/33/555170833.db2.gz WYPDYDCVJWWEKW-UHFFFAOYSA-N 1 2 592.691 6.056 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000103022563 555213686 /nfs/dbraw/zinc/21/36/86/555213686.db2.gz KCPZNGCZFMQZCF-UVYBHQQESA-N 1 2 617.812 6.063 50 0 KKAALO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103032433 555220129 /nfs/dbraw/zinc/22/01/29/555220129.db2.gz DUBYDPMMUWKXGY-QFIPXVFZSA-N 1 2 591.483 5.319 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103032860 555220423 /nfs/dbraw/zinc/22/04/23/555220423.db2.gz ALDCUJDMNLAXMW-AREMUKBSSA-N 1 2 553.046 5.932 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033093 555220697 /nfs/dbraw/zinc/22/06/97/555220697.db2.gz NMWYJBOAPVCAKM-VWLOTQADSA-N 1 2 569.045 5.632 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033310 555220852 /nfs/dbraw/zinc/22/08/52/555220852.db2.gz ILVRITMNTWEWAL-RUZDIDTESA-N 1 2 535.493 5.266 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000103039887 555224628 /nfs/dbraw/zinc/22/46/28/555224628.db2.gz NPRSJUHZBMXIGM-GDLZYMKVSA-N 1 2 536.141 5.676 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000103039887 555224630 /nfs/dbraw/zinc/22/46/30/555224630.db2.gz NPRSJUHZBMXIGM-GDLZYMKVSA-N 1 2 536.141 5.676 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000103045679 555227887 /nfs/dbraw/zinc/22/78/87/555227887.db2.gz ZLMNWVWUJAJALH-AREMUKBSSA-N 1 2 557.474 5.505 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045794 555228130 /nfs/dbraw/zinc/22/81/30/555228130.db2.gz CPQBRAGYFSITLQ-VWLOTQADSA-N 1 2 528.983 5.121 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1Cl ZINC000103049146 555231141 /nfs/dbraw/zinc/23/11/41/555231141.db2.gz FKUUGYNPBRBDGX-SANMLTNESA-N 1 2 553.046 5.780 50 0 KKAALO O=c1nc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000103072834 555252621 /nfs/dbraw/zinc/25/26/21/555252621.db2.gz FXFSWENZHNKHKP-UHFFFAOYSA-N 1 2 580.135 5.030 50 0 KKAALO O=C(c1cccc2cc[nH]c21)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000103073295 555252844 /nfs/dbraw/zinc/25/28/44/555252844.db2.gz UCAXPZGCITWADJ-UHFFFAOYSA-N 1 2 531.538 5.862 50 0 KKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000103091025 555269879 /nfs/dbraw/zinc/26/98/79/555269879.db2.gz ICUYBIVZDWCPDU-UHFFFAOYSA-N 1 2 544.664 5.256 50 0 KKAALO COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103091021 555269923 /nfs/dbraw/zinc/26/99/23/555269923.db2.gz LYVYXWHZZMDODD-UHFFFAOYSA-N 1 2 583.965 6.158 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103105593 555282766 /nfs/dbraw/zinc/28/27/66/555282766.db2.gz KTOBXLHXHQPDFI-AREMUKBSSA-N 1 2 528.983 5.121 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000103113386 555286599 /nfs/dbraw/zinc/28/65/99/555286599.db2.gz RTOIFEQYJMXOJV-AREMUKBSSA-N 1 2 579.118 6.066 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000103115116 555287624 /nfs/dbraw/zinc/28/76/24/555287624.db2.gz JJWHDNKVYQTEMC-UHFFFAOYSA-N 1 2 541.717 6.626 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000103115116 555287626 /nfs/dbraw/zinc/28/76/26/555287626.db2.gz JJWHDNKVYQTEMC-UHFFFAOYSA-N 1 2 541.717 6.626 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000103120021 555290059 /nfs/dbraw/zinc/29/00/59/555290059.db2.gz LXCFWKHXBMRWDE-UHFFFAOYSA-N 1 2 555.788 7.638 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000103120021 555290061 /nfs/dbraw/zinc/29/00/61/555290061.db2.gz 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567.542 6.169 50 0 KKAALO Cc1c(Cl)cccc1S(=O)(=O)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103415040 555397555 /nfs/dbraw/zinc/39/75/55/555397555.db2.gz XJFJOYMTRCTGBS-AREMUKBSSA-N 1 2 553.046 5.780 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1 ZINC000103419069 555399364 /nfs/dbraw/zinc/39/93/64/555399364.db2.gz BFWDSHLSWULBKM-UMSFTDKQSA-N 1 2 573.737 6.761 50 0 KKAALO COc1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1 ZINC000103420769 555401364 /nfs/dbraw/zinc/40/13/64/555401364.db2.gz GWAKPNVOQXRRNX-MGBGTMOVSA-N 1 2 603.763 6.248 50 0 KKAALO Cc1ccc(C)c(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)c4ccc(C)c(C)c4)ccc32)c1 ZINC000103425834 555406656 /nfs/dbraw/zinc/40/66/56/555406656.db2.gz KKJIBPKQWZWJQX-UHFFFAOYSA-N 1 2 538.692 5.238 50 0 KKAALO CCOC(=O)c1cccc([C@@H](OCC[NH+]2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)c2ccccc2)c1 ZINC000103446601 555420103 /nfs/dbraw/zinc/42/01/03/555420103.db2.gz 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COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103529551 555429810 /nfs/dbraw/zinc/42/98/10/555429810.db2.gz MCLUGWMIYDFSRB-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103529551 555429814 /nfs/dbraw/zinc/42/98/14/555429814.db2.gz MCLUGWMIYDFSRB-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288142 571361592 /nfs/dbraw/zinc/36/15/92/571361592.db2.gz UYDGXMBPUCJLHT-KHLUAOTOSA-N 1 2 560.675 6.519 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288142 571361593 /nfs/dbraw/zinc/36/15/93/571361593.db2.gz UYDGXMBPUCJLHT-KHLUAOTOSA-N 1 2 560.675 6.519 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000104765885 571385887 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C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000105061651 571391070 /nfs/dbraw/zinc/39/10/70/571391070.db2.gz UBTAEWPQWALLPC-WGDIFIGCSA-N 1 2 582.550 5.063 50 0 KKAALO Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC[NH+](C)CC2)C1(C)C ZINC000106103539 571411352 /nfs/dbraw/zinc/41/13/52/571411352.db2.gz UBUUVUDADUWAJX-RCCCQUGZSA-N 1 2 621.870 6.579 50 0 KKAALO O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1cc(C(F)(F)F)cc(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c1Cl ZINC000150354412 571462998 /nfs/dbraw/zinc/46/29/98/571462998.db2.gz PYTSNGUQZZTLEI-UHFFFAOYSA-N 1 2 685.190 8.641 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000150397266 571476933 /nfs/dbraw/zinc/47/69/33/571476933.db2.gz OWJRQVYHNYBVOR-AFVNQMBASA-N 1 2 665.540 6.457 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000150397266 571476935 /nfs/dbraw/zinc/47/69/35/571476935.db2.gz OWJRQVYHNYBVOR-AFVNQMBASA-N 1 2 665.540 6.457 50 0 KKAALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150409121 571481365 /nfs/dbraw/zinc/48/13/65/571481365.db2.gz FGRGKTXDQUFHBS-UHFFFAOYSA-N 1 2 631.123 8.513 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000150495892 571517989 /nfs/dbraw/zinc/51/79/89/571517989.db2.gz SIVFLKOGYWUVOD-UHFFFAOYSA-N 1 2 642.719 6.526 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000150495892 571517990 /nfs/dbraw/zinc/51/79/90/571517990.db2.gz SIVFLKOGYWUVOD-UHFFFAOYSA-N 1 2 642.719 6.526 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150506139 571519165 /nfs/dbraw/zinc/51/91/65/571519165.db2.gz OPBALVRBANDIQY-UHFFFAOYSA-N 1 2 667.178 8.062 50 0 KKAALO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000195533816 571563652 /nfs/dbraw/zinc/56/36/52/571563652.db2.gz KCPZNGCZFMQZCF-NBJCSOOUSA-N 1 2 617.812 6.063 50 0 KKAALO O=C1c2c(c(-c3ccccc3)nn2Cc2ccccc2)[C@@H](c2ccc(Br)cc2)N1CCCn1cc[nH+]c1 ZINC000222157611 571604778 /nfs/dbraw/zinc/60/47/78/571604778.db2.gz HZXBRCFEDOCBBP-MUUNZHRXSA-N 1 2 552.476 6.193 50 0 in-vitro KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263584907 572115758 /nfs/dbraw/zinc/11/57/58/572115758.db2.gz CAKRJVMFFZSWCK-GSZYCOFVSA-N 1 2 685.847 5.036 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000263585994 572121735 /nfs/dbraw/zinc/12/17/35/572121735.db2.gz ORCSDDXRZCRAIF-OVUFZDSYSA-N 1 2 627.742 5.513 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229611857 572156571 /nfs/dbraw/zinc/15/65/71/572156571.db2.gz QWKISXAUMLFMGF-RPWYQEBTSA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229611857 572156574 /nfs/dbraw/zinc/15/65/74/572156574.db2.gz QWKISXAUMLFMGF-RPWYQEBTSA-N 1 2 598.655 6.186 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000229650459 572159128 /nfs/dbraw/zinc/15/91/28/572159128.db2.gz CIXUWJIHVMCUGX-IZJWOVIGSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000229650459 572159131 /nfs/dbraw/zinc/15/91/31/572159131.db2.gz CIXUWJIHVMCUGX-IZJWOVIGSA-N 1 2 574.608 5.825 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229867371 572163187 /nfs/dbraw/zinc/16/31/87/572163187.db2.gz SACHLSJCRCWLQK-CSBHBGLHSA-N 1 2 594.589 6.554 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229867371 572163192 /nfs/dbraw/zinc/16/31/92/572163192.db2.gz SACHLSJCRCWLQK-CSBHBGLHSA-N 1 2 594.589 6.554 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229966462 572174859 /nfs/dbraw/zinc/17/48/59/572174859.db2.gz SGVWOOUXZZGSKK-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229966462 572174862 /nfs/dbraw/zinc/17/48/62/572174862.db2.gz SGVWOOUXZZGSKK-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000230032044 572180057 /nfs/dbraw/zinc/18/00/57/572180057.db2.gz AQRNOAMLJKHOFE-XMFJDCMESA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000230032044 572180059 /nfs/dbraw/zinc/18/00/59/572180059.db2.gz AQRNOAMLJKHOFE-XMFJDCMESA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc([C@H]([NH2+][C@H](C)c2ccccc2)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000245325259 572231304 /nfs/dbraw/zinc/23/13/04/572231304.db2.gz DNHREJPBNLHGJH-KUBRIDRHSA-N 1 2 597.821 10.193 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000245325170 572231427 /nfs/dbraw/zinc/23/14/27/572231427.db2.gz CSMVTMSJSPXXCQ-CWRXFSQBSA-N 1 2 553.768 9.623 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H]([NH2+][C@H](C)c1ccccc1)c1ccccc1 ZINC000245326980 572233747 /nfs/dbraw/zinc/23/37/47/572233747.db2.gz NKVHINDRYIMFQH-VLIRXQRUSA-N 1 2 567.795 10.184 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000245343664 572239795 /nfs/dbraw/zinc/23/97/95/572239795.db2.gz VOOQBEDDSWIAPS-MRDQGFSESA-N 1 2 561.510 5.906 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000245343664 572239797 /nfs/dbraw/zinc/23/97/97/572239797.db2.gz VOOQBEDDSWIAPS-MRDQGFSESA-N 1 2 561.510 5.906 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247702103 572243483 /nfs/dbraw/zinc/24/34/83/572243483.db2.gz APGPFMWEWCRIEW-YCAMKHIRSA-N 1 2 504.373 5.148 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247702103 572243486 /nfs/dbraw/zinc/24/34/86/572243486.db2.gz APGPFMWEWCRIEW-YCAMKHIRSA-N 1 2 504.373 5.148 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247851078 572246227 /nfs/dbraw/zinc/24/62/27/572246227.db2.gz GZBQTBKLJFKHPL-YRAGKPRHSA-N 1 2 575.020 6.050 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247851078 572246229 /nfs/dbraw/zinc/24/62/29/572246229.db2.gz GZBQTBKLJFKHPL-YRAGKPRHSA-N 1 2 575.020 6.050 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247872554 572247569 /nfs/dbraw/zinc/24/75/69/572247569.db2.gz RKZMISDPZMQPAD-UPOHCCNUSA-N 1 2 531.011 6.322 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247872554 572247570 /nfs/dbraw/zinc/24/75/70/572247570.db2.gz RKZMISDPZMQPAD-UPOHCCNUSA-N 1 2 531.011 6.322 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247901688 572248926 /nfs/dbraw/zinc/24/89/26/572248926.db2.gz FZDYDBZLNGWCSE-COEBBHIZSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247901688 572248927 /nfs/dbraw/zinc/24/89/27/572248927.db2.gz FZDYDBZLNGWCSE-COEBBHIZSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247908967 572249291 /nfs/dbraw/zinc/24/92/91/572249291.db2.gz JHARCBVMTBBHAN-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247908967 572249294 /nfs/dbraw/zinc/24/92/94/572249294.db2.gz JHARCBVMTBBHAN-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@H](C(=O)c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247922419 572249662 /nfs/dbraw/zinc/24/96/62/572249662.db2.gz OWJRQVYHNYBVOR-FIXIZLLVSA-N 1 2 665.540 6.457 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@H](C(=O)c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247922419 572249663 /nfs/dbraw/zinc/24/96/63/572249663.db2.gz OWJRQVYHNYBVOR-FIXIZLLVSA-N 1 2 665.540 6.457 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000247943656 572250296 /nfs/dbraw/zinc/25/02/96/572250296.db2.gz YDZOTJGZNGXXPI-NLCLVCPQSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000247943656 572250297 /nfs/dbraw/zinc/25/02/97/572250297.db2.gz YDZOTJGZNGXXPI-NLCLVCPQSA-N 1 2 591.063 6.339 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248004369 572251871 /nfs/dbraw/zinc/25/18/71/572251871.db2.gz SGVWOOUXZZGSKK-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248004369 572251873 /nfs/dbraw/zinc/25/18/73/572251873.db2.gz SGVWOOUXZZGSKK-LUIYPFIDSA-N 1 2 565.456 6.975 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000248125963 572254372 /nfs/dbraw/zinc/25/43/72/572254372.db2.gz HQINTFJHPQGABW-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000248125963 572254373 /nfs/dbraw/zinc/25/43/73/572254373.db2.gz HQINTFJHPQGABW-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248124694 572254423 /nfs/dbraw/zinc/25/44/23/572254423.db2.gz HCFZZKMJKWNJNM-ACZXLBTNSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248124694 572254425 /nfs/dbraw/zinc/25/44/25/572254425.db2.gz HCFZZKMJKWNJNM-ACZXLBTNSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000248132527 572254800 /nfs/dbraw/zinc/25/48/00/572254800.db2.gz LMOZLHGQLLMZBV-FUABUCQOSA-N 1 2 579.027 6.469 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000248132527 572254801 /nfs/dbraw/zinc/25/48/01/572254801.db2.gz LMOZLHGQLLMZBV-FUABUCQOSA-N 1 2 579.027 6.469 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248137231 572255137 /nfs/dbraw/zinc/25/51/37/572255137.db2.gz NLTDXXIXLCCPPL-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248137231 572255138 /nfs/dbraw/zinc/25/51/38/572255138.db2.gz NLTDXXIXLCCPPL-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248155810 572255836 /nfs/dbraw/zinc/25/58/36/572255836.db2.gz ZBKGLBHREMMWRQ-YRAGKPRHSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248155810 572255838 /nfs/dbraw/zinc/25/58/38/572255838.db2.gz ZBKGLBHREMMWRQ-YRAGKPRHSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250205 572257186 /nfs/dbraw/zinc/25/71/86/572257186.db2.gz IPGGCZWBQGQORS-WPDIDDKXSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250205 572257187 /nfs/dbraw/zinc/25/71/87/572257187.db2.gz IPGGCZWBQGQORS-WPDIDDKXSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250205 572257189 /nfs/dbraw/zinc/25/71/89/572257189.db2.gz IPGGCZWBQGQORS-WPDIDDKXSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250205 572257191 /nfs/dbraw/zinc/25/71/91/572257191.db2.gz IPGGCZWBQGQORS-WPDIDDKXSA-N 1 2 566.654 5.426 50 0 KKAALO COc1ccc([C@H]([NH2+]Cc2ccccc2)P(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000252441270 572260905 /nfs/dbraw/zinc/26/09/05/572260905.db2.gz MTRCMXSXBNSWIM-ORLBKAHYSA-N 1 2 583.794 9.632 50 0 KKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc12 ZINC000252483755 572261650 /nfs/dbraw/zinc/26/16/50/572261650.db2.gz FHVPCUPCQSUQLW-HNNXBMFYSA-N 1 2 534.365 8.018 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253376615 572282328 /nfs/dbraw/zinc/28/23/28/572282328.db2.gz UMMQGOHIGAQDJS-ZPULPCPSSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253376615 572282329 /nfs/dbraw/zinc/28/23/29/572282329.db2.gz UMMQGOHIGAQDJS-ZPULPCPSSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253376614 572282331 /nfs/dbraw/zinc/28/23/31/572282331.db2.gz UMMQGOHIGAQDJS-JWXXLELASA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253376614 572282332 /nfs/dbraw/zinc/28/23/32/572282332.db2.gz UMMQGOHIGAQDJS-JWXXLELASA-N 1 2 584.672 6.464 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253374895 572282337 /nfs/dbraw/zinc/28/23/37/572282337.db2.gz NWLVKPXMVABOBZ-CPONHVLOSA-N 1 2 623.536 7.762 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253374895 572282338 /nfs/dbraw/zinc/28/23/38/572282338.db2.gz NWLVKPXMVABOBZ-CPONHVLOSA-N 1 2 623.536 7.762 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253375757 572282380 /nfs/dbraw/zinc/28/23/80/572282380.db2.gz QWKISXAUMLFMGF-BRQNREJHSA-N 1 2 598.655 6.186 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253375757 572282381 /nfs/dbraw/zinc/28/23/81/572282381.db2.gz QWKISXAUMLFMGF-BRQNREJHSA-N 1 2 598.655 6.186 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253487963 572291164 /nfs/dbraw/zinc/29/11/64/572291164.db2.gz UNTDOAXQRNACSU-HATVSKDLSA-N 1 2 584.628 5.602 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253487963 572291165 /nfs/dbraw/zinc/29/11/65/572291165.db2.gz UNTDOAXQRNACSU-HATVSKDLSA-N 1 2 584.628 5.602 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000253488032 572291181 /nfs/dbraw/zinc/29/11/81/572291181.db2.gz VUIKFZDLADUMFA-JJUMQRNRSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000253488032 572291182 /nfs/dbraw/zinc/29/11/82/572291182.db2.gz VUIKFZDLADUMFA-JJUMQRNRSA-N 1 2 566.872 5.970 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253487964 572291184 /nfs/dbraw/zinc/29/11/84/572291184.db2.gz UNTDOAXQRNACSU-HXLKRRFRSA-N 1 2 584.628 5.602 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253487964 572291185 /nfs/dbraw/zinc/29/11/85/572291185.db2.gz UNTDOAXQRNACSU-HXLKRRFRSA-N 1 2 584.628 5.602 50 0 KKAALO O=C(COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)NCc1nnc(-c2ccccc2)o1 ZINC000102677965 1069862159 /nfs/dbraw/zinc/86/21/59/1069862159.db2.gz KSRBYUTVQAOBOX-UHFFFAOYSA-N 1 2 540.645 5.146 50 0 KKAALO COCc1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)o1 ZINC000102658011 1069861313 /nfs/dbraw/zinc/86/13/13/1069861313.db2.gz ISWQEMJGPWYIEA-NRFANRHFSA-N 1 2 552.977 6.113 50 0 KKAALO COCc1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)o1 ZINC000102658011 1069861326 /nfs/dbraw/zinc/86/13/26/1069861326.db2.gz ISWQEMJGPWYIEA-NRFANRHFSA-N 1 2 552.977 6.113 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103531769 1070968107 /nfs/dbraw/zinc/96/81/07/1070968107.db2.gz ATNJGEIPAHIXSH-HATVSKDLSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103531769 1070968124 /nfs/dbraw/zinc/96/81/24/1070968124.db2.gz ATNJGEIPAHIXSH-HATVSKDLSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN3CC[NH+](C/C=C\c4ccccc4)CC3)c2c1 ZINC000102991649 1071080540 /nfs/dbraw/zinc/08/05/40/1071080540.db2.gz BOBIBCMWPMHTJC-YFHOEESVSA-N 1 2 550.706 5.062 50 0 KKAALO CCOC(=O)N1CC[NH+](Cc2cccc(OC3CCN(C(=O)c4ccc(-c5cccc(F)c5)cc4)CC3)c2)CC1 ZINC000011868239 1071233173 /nfs/dbraw/zinc/23/31/73/1071233173.db2.gz BGKIJPHQEFEHHS-UHFFFAOYSA-N 1 2 545.655 5.450 50 0 KKAALO N#CC1=C(S)N[C@](O)(c2ccccc2)[C@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(I)c1 ZINC000254305577 1072846321 /nfs/dbraw/zinc/84/63/21/1072846321.db2.gz JGBVALJFVXWYQO-WEWMWRJBSA-O 1 2 562.456 5.170 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@@H]4CCCO4)c2)OCC[N@H+](Cc2ccco2)C3)c(Cl)c1 ZINC000014881139 1072893161 /nfs/dbraw/zinc/89/31/61/1072893161.db2.gz VJTVWCQILXXQEF-FQEVSTJZSA-N 1 2 508.924 5.966 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@@H]4CCCO4)c2)OCC[N@@H+](Cc2ccco2)C3)c(Cl)c1 ZINC000014881139 1072893168 /nfs/dbraw/zinc/89/31/68/1072893168.db2.gz VJTVWCQILXXQEF-FQEVSTJZSA-N 1 2 508.924 5.966 50 0 KKAALO O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000020782898 1072898130 /nfs/dbraw/zinc/89/81/30/1072898130.db2.gz YSARPVWPNQDFHN-UHFFFAOYSA-N 1 2 521.661 5.154 50 0 KKAALO CC(C)Oc1cccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C1CCCCC1)C1CCCCC1 ZINC001501018216 1072921937 /nfs/dbraw/zinc/92/19/37/1072921937.db2.gz FDAKNRLXSJBEFL-UHFFFAOYSA-N 1 2 534.809 11.284 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CCCN(c3nc(C)[nH+]c(CC)c3Cc3ccc(C)cc3)CC2)cc1 ZINC000000698022 551528630 /nfs/dbraw/zinc/52/86/30/551528630.db2.gz SRUYGFIXVDAEMQ-UHFFFAOYSA-N 1 2 515.658 5.168 50 0 KKAALO CCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc43)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000001267558 551634080 /nfs/dbraw/zinc/63/40/80/551634080.db2.gz UUTDXQCUVYVYTK-UHFFFAOYSA-N 1 2 556.713 5.718 50 0 KKAALO CCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc43)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000001267558 551634081 /nfs/dbraw/zinc/63/40/81/551634081.db2.gz UUTDXQCUVYVYTK-UHFFFAOYSA-N 1 2 556.713 5.718 50 0 KKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Br)cc2)c(OC)c1 ZINC000001431475 551670396 /nfs/dbraw/zinc/67/03/96/551670396.db2.gz FICDJCARMPNBLC-XMMPIXPASA-N 1 2 519.399 5.744 50 0 KKAALO c1ccc2[nH]c(CSc3nc4ccc(Nc5nc(N6CCCCC6)[nH+]c(N6CCCCC6)n5)cc4s3)nc2c1 ZINC000001860739 551717142 /nfs/dbraw/zinc/71/71/42/551717142.db2.gz ORQZKMUFUQRICD-UHFFFAOYSA-N 1 2 557.753 6.374 50 0 KKAALO CCOC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002063476 551744575 /nfs/dbraw/zinc/74/45/75/551744575.db2.gz PHUTXUHKXBDLHW-VWLOTQADSA-N 1 2 539.426 5.521 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Cc3ccc(Cl)cc3)c2cc1OC ZINC000002148117 551776506 /nfs/dbraw/zinc/77/65/06/551776506.db2.gz VVNHPLOFHCYVFK-UHFFFAOYSA-N 1 2 506.986 5.695 50 0 biogenic KKAALO COc1cc2[nH+]c(CC(C)C)nc(N3CCN(C4=Nc5cc(Cl)ccc5Oc5ccccc54)CC3)c2cc1OC ZINC000002153655 551779362 /nfs/dbraw/zinc/77/93/62/551779362.db2.gz SGXFEZCGJMZDOG-UHFFFAOYSA-N 1 2 558.082 6.505 50 0 KKAALO CC(=O)C1=NN(c2ccc(Cl)c(Cl)c2)[C@@H](c2c[nH]c3ccccc32)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000002177859 551783933 /nfs/dbraw/zinc/78/39/33/551783933.db2.gz YZKFQRLHFGCVMJ-LJAQVGFWSA-N 1 2 548.474 6.235 50 0 KKAALO COc1ccccc1[C@@H]1N(c2ccc(Cl)c(Cl)c2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177869 551783958 /nfs/dbraw/zinc/78/39/58/551783958.db2.gz CRVNOGDZXQHCFK-MHZLTWQESA-N 1 2 509.437 6.530 50 0 KKAALO COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1F)N1NC=NC1=[NH+]2 ZINC000002246499 551799824 /nfs/dbraw/zinc/79/98/24/551799824.db2.gz AHHAEFZVLADZFX-RPWUZVMVSA-N 1 2 505.347 5.401 50 0 KKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1cccc(Br)c1 ZINC000002249533 551801091 /nfs/dbraw/zinc/80/10/91/551801091.db2.gz YMHQTGKBCNDSEK-XZOQPEGZSA-N 1 2 509.766 6.046 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002726078 552167085 /nfs/dbraw/zinc/16/70/85/552167085.db2.gz DFGYPNACLBRTLO-GFCCVEGCSA-N 1 2 512.836 5.176 50 0 KKAALO FC(F)Oc1cc(Cl)ccc1[C@H]1C[C@@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000002919059 552219179 /nfs/dbraw/zinc/21/91/79/552219179.db2.gz PGRPEQLMKNOXSS-QUCCMNQESA-N 1 2 504.762 7.200 50 0 KKAALO CC[C@@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)Nc1ccc(F)cc1 ZINC000002969486 552242716 /nfs/dbraw/zinc/24/27/16/552242716.db2.gz QDLIEETZKBIUBA-RUZDIDTESA-N 1 2 539.640 5.827 50 0 KKAALO CCCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1OC ZINC000003289870 552339711 /nfs/dbraw/zinc/33/97/11/552339711.db2.gz JJOVUHLLPPCYCZ-MGBGTMOVSA-N 1 2 555.682 7.595 50 0 KKAALO CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000003588969 552392147 /nfs/dbraw/zinc/39/21/47/552392147.db2.gz CAZXPURSUIIYKD-JFLMPSFJSA-N 1 2 548.064 5.136 50 0 KKAALO CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)c1 ZINC000004122946 552441625 /nfs/dbraw/zinc/44/16/25/552441625.db2.gz SBGKLWZBEHOUKC-UHFFFAOYSA-N 1 2 530.698 5.881 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(I)ccc4Cl)cc3n2)cc1 ZINC000004122957 552441636 /nfs/dbraw/zinc/44/16/36/552441636.db2.gz FUYOVHPQNFVBOW-UHFFFAOYSA-N 1 2 618.932 5.960 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000004788288 552482851 /nfs/dbraw/zinc/48/28/51/552482851.db2.gz JQQPZZPICORLBM-FGZHOGPDSA-N 1 2 531.676 5.232 50 0 KKAALO CCN(CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@@H](C)C[C@H](C)C3)cc(C)c2c1)c1cccc(C)c1 ZINC000004788304 552483016 /nfs/dbraw/zinc/48/30/16/552483016.db2.gz PJFDVXIZFFAXDB-DQEYMECFSA-N 1 2 543.756 6.085 50 0 KKAALO CCCCOc1ccc(NC(=[NH+]c2ccc(OCCCC)cc2)C(S(=O)(=O)CCCC)S(=O)(=O)CCCC)cc1 ZINC000006077997 552529502 /nfs/dbraw/zinc/52/95/02/552529502.db2.gz SPWGVWVWWKRGJP-UHFFFAOYSA-N 1 2 594.840 7.125 50 0 KKAALO Cc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1C ZINC000006166864 552557212 /nfs/dbraw/zinc/55/72/12/552557212.db2.gz VYXSHNOUIFLQSV-UHFFFAOYSA-N 1 2 607.669 8.724 50 0 KKAALO CN(CCOc1ccc(-c2ccn(S(=O)(=O)c3c(Cl)cccc3Cl)n2)cc1)c1cccc[nH+]1 ZINC000006182809 552562598 /nfs/dbraw/zinc/56/25/98/552562598.db2.gz CPMOHCCLSUVYHS-UHFFFAOYSA-N 1 2 503.411 5.004 50 0 aggregator KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)[nH+]c(N4CCCCC4)n3)cc2s1)c1ccc(F)cc1 ZINC000008438268 553033470 /nfs/dbraw/zinc/03/34/70/553033470.db2.gz GBFXAKXTSDZCOV-UHFFFAOYSA-N 1 2 563.728 6.320 50 0 KKAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1C1CCCCC1)[NH+](C)C ZINC000008684962 553113731 /nfs/dbraw/zinc/11/37/31/553113731.db2.gz FMNHLMDSUZNPAL-SFHVURJKSA-N 1 2 504.022 6.199 50 0 KKAALO Cc1cc(C)nc(SC[C@H](O)[N@@H+](Cc2ccccc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695697 553122755 /nfs/dbraw/zinc/12/27/55/553122755.db2.gz LMLHIXBHENYARC-MHZLTWQESA-N 1 2 533.742 5.414 50 0 KKAALO Cc1cc(C)nc(SC[C@H](O)[N@H+](Cc2ccccc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695697 553122759 /nfs/dbraw/zinc/12/27/59/553122759.db2.gz LMLHIXBHENYARC-MHZLTWQESA-N 1 2 533.742 5.414 50 0 KKAALO Cc1cc(C)nc(SC[C@H](O)[N@@H+](Cc2ccccc2C)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695712 553123013 /nfs/dbraw/zinc/12/30/13/553123013.db2.gz LNDKGSDLRVKVEI-NDEPHWFRSA-N 1 2 547.769 5.722 50 0 KKAALO Cc1cc(C)nc(SC[C@H](O)[N@H+](Cc2ccccc2C)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695712 553123014 /nfs/dbraw/zinc/12/30/14/553123014.db2.gz LNDKGSDLRVKVEI-NDEPHWFRSA-N 1 2 547.769 5.722 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(C(C)(C)C)cc3)c2cc1OC ZINC000008964531 553194758 /nfs/dbraw/zinc/19/47/58/553194758.db2.gz YINGVIZIXNHTOZ-UHFFFAOYSA-N 1 2 514.622 6.410 50 0 biogenic KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 ZINC000009086178 553208287 /nfs/dbraw/zinc/20/82/87/553208287.db2.gz NMRJLTPBRWKWTO-QJOMJCCJSA-N 1 2 508.500 5.139 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1)Nc1ccccc1-c1ccccc1 ZINC000009345124 553244060 /nfs/dbraw/zinc/24/40/60/553244060.db2.gz OXRVAIGEQFJMEE-UHFFFAOYSA-N 1 2 516.424 5.976 50 0 KKAALO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009380332 553251730 /nfs/dbraw/zinc/25/17/30/553251730.db2.gz MWWSGTRILDGHJC-JLPGSUDCSA-N 1 2 523.420 5.736 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407142 553256567 /nfs/dbraw/zinc/25/65/67/553256567.db2.gz DXAUVHYAJYZVOU-WUFINQPMSA-N 1 2 503.712 6.026 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407142 553256568 /nfs/dbraw/zinc/25/65/68/553256568.db2.gz DXAUVHYAJYZVOU-WUFINQPMSA-N 1 2 503.712 6.026 50 0 KKAALO Cc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)c(Br)c1 ZINC000009597976 553284112 /nfs/dbraw/zinc/28/41/12/553284112.db2.gz RZGWCFOFIMKOJR-UHFFFAOYSA-N 1 2 509.448 5.962 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@@H](C)C[C@H](C)C3)cc(C)c2c1 ZINC000009598368 553284536 /nfs/dbraw/zinc/28/45/36/553284536.db2.gz PNTKJWHBJLGGLU-ROUUACIJSA-N 1 2 509.050 6.045 50 0 KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc12 ZINC000009598415 553284631 /nfs/dbraw/zinc/28/46/31/553284631.db2.gz KHKJIZBVMAVVCN-ZEQRLZLVSA-N 1 2 526.725 6.226 50 0 KKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1cc(Br)ccc1OC ZINC000009673687 553294529 /nfs/dbraw/zinc/29/45/29/553294529.db2.gz RJKRJEFHQXQLTE-DEOSSOPVSA-N 1 2 519.399 5.744 50 0 KKAALO COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009834782 553310111 /nfs/dbraw/zinc/31/01/11/553310111.db2.gz DOIVGXQXTBICEA-UHFFFAOYSA-N 1 2 508.043 5.052 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)c(C)c1 ZINC000010060060 553327689 /nfs/dbraw/zinc/32/76/89/553327689.db2.gz SYCPHZVPCLDWMT-SAPNQHFASA-N 1 2 505.622 6.795 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3cccc(Cl)c3)C2)cc1 ZINC000012151257 553352544 /nfs/dbraw/zinc/35/25/44/553352544.db2.gz SEZPSWMCEJIBIZ-RPBOFIJWSA-N 1 2 507.059 5.048 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3cccc(Cl)c3)C2)cc1 ZINC000012151257 553352545 /nfs/dbraw/zinc/35/25/45/553352545.db2.gz SEZPSWMCEJIBIZ-RPBOFIJWSA-N 1 2 507.059 5.048 50 0 KKAALO CC[C@H]1CCCC[N@@H+]1Cn1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n(-c2ccccc2)c1=S ZINC000012618815 553403101 /nfs/dbraw/zinc/40/31/01/553403101.db2.gz SJMGQIKCNIHTLH-QFIPXVFZSA-N 1 2 511.717 5.077 50 0 KKAALO CC[C@H]1CCCC[N@H+]1Cn1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n(-c2ccccc2)c1=S ZINC000012618815 553403103 /nfs/dbraw/zinc/40/31/03/553403103.db2.gz SJMGQIKCNIHTLH-QFIPXVFZSA-N 1 2 511.717 5.077 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)[N@H+](C)CCOc1ccccc1 ZINC000012630757 553405563 /nfs/dbraw/zinc/40/55/63/553405563.db2.gz RHFFPKUMDIFOBP-MHZLTWQESA-N 1 2 514.647 6.282 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)CCOc1ccccc1 ZINC000012630757 553405564 /nfs/dbraw/zinc/40/55/64/553405564.db2.gz RHFFPKUMDIFOBP-MHZLTWQESA-N 1 2 514.647 6.282 50 0 KKAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)sc(C)c1-c1ccccc1 ZINC000013120840 553449349 /nfs/dbraw/zinc/44/93/49/553449349.db2.gz QBMODSUYDHOKQX-UHFFFAOYSA-N 1 2 519.692 6.328 50 0 KKAALO CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000013120302 553449378 /nfs/dbraw/zinc/44/93/78/553449378.db2.gz XPCARXPTDWXGGU-UHFFFAOYSA-N 1 2 511.694 6.081 50 0 KKAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000013121309 553449395 /nfs/dbraw/zinc/44/93/95/553449395.db2.gz UCAWUICJVVZPPX-UHFFFAOYSA-N 1 2 505.665 6.020 50 0 KKAALO O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc21)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000013320581 553458445 /nfs/dbraw/zinc/45/84/45/553458445.db2.gz VEMYCOVKKAFTJL-UHFFFAOYSA-N 1 2 504.403 5.761 50 0 KKAALO COc1ccc(OC)c(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c1 ZINC000015945912 553544232 /nfs/dbraw/zinc/54/42/32/553544232.db2.gz NPRSIZPEGUKGEC-SFHVURJKSA-N 1 2 513.704 5.593 50 0 KKAALO CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000017730146 553599543 /nfs/dbraw/zinc/59/95/43/553599543.db2.gz LSYUVVHOSITGHF-XMMPIXPASA-N 1 2 503.565 5.119 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000020169530 553601757 /nfs/dbraw/zinc/60/17/57/553601757.db2.gz HERLTTBSSJXNPR-DGPALRBDSA-N 1 2 516.638 5.429 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3SCc3ccccc3)c2cc1OC ZINC000070672518 553602489 /nfs/dbraw/zinc/60/24/89/553602489.db2.gz XMRBRSLZTOQXFB-UHFFFAOYSA-N 1 2 580.706 7.405 50 0 biogenic KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(CCc4ccccc4)c(=O)c32)C1 ZINC000019706479 553615392 /nfs/dbraw/zinc/61/53/92/553615392.db2.gz YRRHMMUZJUCGHC-UHFFFAOYSA-N 1 2 510.084 5.317 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(CCc4ccccc4)c(=O)c32)C1 ZINC000019706479 553615395 /nfs/dbraw/zinc/61/53/95/553615395.db2.gz YRRHMMUZJUCGHC-UHFFFAOYSA-N 1 2 510.084 5.317 50 0 KKAALO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019894475 553632105 /nfs/dbraw/zinc/63/21/05/553632105.db2.gz DREIFSDUOXOYET-UNMCSNQZSA-N 1 2 503.956 5.155 50 0 KKAALO Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@@H+](C)C4)cc1 ZINC000020329720 553639379 /nfs/dbraw/zinc/63/93/79/553639379.db2.gz HJBCNZIGAJCGLM-UHFFFAOYSA-N 1 2 511.072 5.128 50 0 KKAALO Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@H+](C)C4)cc1 ZINC000020329720 553639380 /nfs/dbraw/zinc/63/93/80/553639380.db2.gz HJBCNZIGAJCGLM-UHFFFAOYSA-N 1 2 511.072 5.128 50 0 KKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccc(F)cc4)n23)C1 ZINC000020444514 553649564 /nfs/dbraw/zinc/64/95/64/553649564.db2.gz PWBPWQBWWWMODL-UHFFFAOYSA-N 1 2 512.035 5.168 50 0 KKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccc(F)cc4)n23)C1 ZINC000020444514 553649565 /nfs/dbraw/zinc/64/95/65/553649565.db2.gz PWBPWQBWWWMODL-UHFFFAOYSA-N 1 2 512.035 5.168 50 0 KKAALO Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3N2)cc1 ZINC000019994978 553652941 /nfs/dbraw/zinc/65/29/41/553652941.db2.gz HASKTDQETQLLCM-LEWJYISDSA-N 1 2 517.983 5.463 50 0 KKAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020462393 553656079 /nfs/dbraw/zinc/65/60/79/553656079.db2.gz PHRISWWKUGDKDL-GDLZYMKVSA-N 1 2 531.056 5.262 50 0 KKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=O)Nc1ccc(Cl)c(Cl)c1)CC(C)(C)O2 ZINC000020725629 553689975 /nfs/dbraw/zinc/68/99/75/553689975.db2.gz PDPPICJRMVZCSG-HSZRJFAPSA-N 1 2 522.473 5.861 50 0 KKAALO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH+]3CCN(c4ccc(F)cc4)CC3)cc21 ZINC000020867635 553700744 /nfs/dbraw/zinc/70/07/44/553700744.db2.gz SBTNSWYOTIOXGP-MHZLTWQESA-N 1 2 515.629 5.151 50 0 KKAALO CC(C)(c1cc(Br)c(OC[C@H](O)CN2CCOCC2)c(Br)c1)c1cc(Br)c(OC[C@H](O)C[NH+]2CCOCC2)c(Br)c1 ZINC000095544566 553703333 /nfs/dbraw/zinc/70/33/33/553703333.db2.gz INRRBCBUMMJGOS-FGZHOGPDSA-N 1 2 830.247 5.206 50 0 KKAALO CSc1ccc(CCNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000021161945 553708324 /nfs/dbraw/zinc/70/83/24/553708324.db2.gz YXZKQAHXJZAWMS-UHFFFAOYSA-N 1 2 502.659 5.521 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(Br)cc3)cc1)=[NH+]CC2 ZINC000095929422 553715331 /nfs/dbraw/zinc/71/53/31/553715331.db2.gz ZPWDOGGKDPFDIR-UHFFFAOYSA-N 1 2 508.416 5.376 50 0 KKAALO COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)ccc1OC(F)F ZINC000096021964 553718658 /nfs/dbraw/zinc/71/86/58/553718658.db2.gz IAUAFKFFIWMSMF-SSEXGKCCSA-N 1 2 563.608 7.408 50 0 KKAALO CCOc1ccc(C2=C(C(=O)Nc3cc(OC)c(Cl)cc3OC)[C@@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000096191719 553727553 /nfs/dbraw/zinc/72/75/53/553727553.db2.gz ALNFOLIZJQTTOR-MRXNPFEDSA-N 1 2 519.001 5.818 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1 ZINC000096275471 553732481 /nfs/dbraw/zinc/73/24/81/553732481.db2.gz GIBRJPBEEUWJOH-HKBQPEDESA-N 1 2 537.748 6.266 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1 ZINC000096275472 553732535 /nfs/dbraw/zinc/73/25/35/553732535.db2.gz GIBRJPBEEUWJOH-WJOKGBTCSA-N 1 2 537.748 6.266 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)cc1 ZINC000096287443 553738265 /nfs/dbraw/zinc/73/82/65/553738265.db2.gz UBEBUZRDCKKIRO-UHFFFAOYSA-N 1 2 504.590 5.422 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000096287433 553738312 /nfs/dbraw/zinc/73/83/12/553738312.db2.gz OFUMUSYKEAVQJJ-UHFFFAOYSA-N 1 2 506.675 6.305 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096288485 553739940 /nfs/dbraw/zinc/73/99/40/553739940.db2.gz FMYAUPCQXHPOJG-UHFFFAOYSA-N 1 2 500.618 5.506 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000096288683 553740545 /nfs/dbraw/zinc/74/05/45/553740545.db2.gz AKVNZNFCBMKZOB-UHFFFAOYSA-N 1 2 508.666 5.738 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)CC(C)C)CC2)cc1 ZINC000096288681 553740604 /nfs/dbraw/zinc/74/06/04/553740604.db2.gz BCTCHOQWPYUECH-UHFFFAOYSA-N 1 2 510.682 5.984 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1 ZINC000096292150 553745916 /nfs/dbraw/zinc/74/59/16/553745916.db2.gz QGHNDMOHEXHMJM-UHFFFAOYSA-N 1 2 529.128 7.019 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)cc1 ZINC000096293908 553747243 /nfs/dbraw/zinc/74/72/43/553747243.db2.gz LGUTUWVQWHUZJS-UHFFFAOYSA-N 1 2 524.640 5.844 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000096294415 553747836 /nfs/dbraw/zinc/74/78/36/553747836.db2.gz RWQOJGPOWVYZEF-UHFFFAOYSA-N 1 2 510.682 6.066 50 0 KKAALO CCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000022790671 553750606 /nfs/dbraw/zinc/75/06/06/553750606.db2.gz ZTAMFMMZHULSBR-PXJZQJOASA-N 1 2 518.057 5.168 50 0 KKAALO CC(C)(C)c1ccc(/C=C/C(=O)NCCCN2CC[NH+](CCCNC(=O)/C=C/c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000022790736 553750699 /nfs/dbraw/zinc/75/06/99/553750699.db2.gz JIHQDDPOJWHYJV-IWGRKNQJSA-N 1 2 572.838 5.638 50 0 KKAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022852780 553761503 /nfs/dbraw/zinc/76/15/03/553761503.db2.gz QQIHSKSLVGRWFL-MHZLTWQESA-N 1 2 525.678 5.310 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852755 553761600 /nfs/dbraw/zinc/76/16/00/553761600.db2.gz ZVKWTZAEPOMTJJ-HHHXNRCGSA-N 1 2 509.679 5.610 50 0 KKAALO Cc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)c2)cc1 ZINC000022926818 553767467 /nfs/dbraw/zinc/76/74/67/553767467.db2.gz FBIBNJBKJMGGMY-JGCGQSQUSA-N 1 2 506.690 6.117 50 0 KKAALO CCOP(=O)(OCC)[C@@H](NCC[NH2+][C@H](c1ccccc1)P(=O)(OCC)OCC)c1ccccc1 ZINC000022936038 553768168 /nfs/dbraw/zinc/76/81/68/553768168.db2.gz KKAYOXUEXBLSDW-PSWAGMNNSA-N 1 2 512.524 6.095 50 0 KKAALO CCOP(=O)(OCC)[C@@H]([NH2+]CCN[C@H](c1ccccc1)P(=O)(OCC)OCC)c1ccccc1 ZINC000022936038 553768169 /nfs/dbraw/zinc/76/81/69/553768169.db2.gz KKAYOXUEXBLSDW-PSWAGMNNSA-N 1 2 512.524 6.095 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023424938 553775049 /nfs/dbraw/zinc/77/50/49/553775049.db2.gz VWGZUICVLZRUEP-RBISFHTESA-N 1 2 509.046 5.218 50 0 KKAALO CC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023429198 553775265 /nfs/dbraw/zinc/77/52/65/553775265.db2.gz UPWUAUTWKUUFBE-NDEPHWFRSA-N 1 2 506.046 5.959 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023428161 553775291 /nfs/dbraw/zinc/77/52/91/553775291.db2.gz UMMARCDECINKAX-GDLZYMKVSA-N 1 2 501.627 5.314 50 0 KKAALO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023429855 553775646 /nfs/dbraw/zinc/77/56/46/553775646.db2.gz VPIFPCRDNXSDKQ-VMPREFPWSA-N 1 2 507.074 5.945 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023430637 553775688 /nfs/dbraw/zinc/77/56/88/553775688.db2.gz YUAAYEWVEDGIAV-NDEPHWFRSA-N 1 2 521.057 5.162 50 0 KKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023432966 553775888 /nfs/dbraw/zinc/77/58/88/553775888.db2.gz RZUOIDCCPOMHGG-HRFSGMKKSA-N 1 2 515.000 5.488 50 0 KKAALO O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023434317 553776499 /nfs/dbraw/zinc/77/64/99/553776499.db2.gz VRRWVDMYISQQEA-VWLOTQADSA-N 1 2 505.392 5.988 50 0 KKAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023434000 553776516 /nfs/dbraw/zinc/77/65/16/553776516.db2.gz MLPCNFMZXAENQJ-MHZLTWQESA-N 1 2 507.030 5.151 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023434746 553776522 /nfs/dbraw/zinc/77/65/22/553776522.db2.gz LPCCPBXLPDQVQK-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000023435180 553776774 /nfs/dbraw/zinc/77/67/74/553776774.db2.gz NTXSTQIEUGEBEF-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023435706 553776796 /nfs/dbraw/zinc/77/67/96/553776796.db2.gz CLQXOYYBNMANGC-RUZDIDTESA-N 1 2 500.973 5.343 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c(C)o1 ZINC000023438086 553777414 /nfs/dbraw/zinc/77/74/14/553777414.db2.gz GMVHTOFYFBEZAA-RUZDIDTESA-N 1 2 520.979 6.285 50 0 KKAALO COc1ccc(OC)c(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023439901 553777915 /nfs/dbraw/zinc/77/79/15/553777915.db2.gz VGKYFAVBMONDCL-MUUNZHRXSA-N 1 2 524.061 5.773 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023440051 553778203 /nfs/dbraw/zinc/77/82/03/553778203.db2.gz FRZBTTBHXJSMEX-VWLOTQADSA-N 1 2 514.453 5.421 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023440153 553778275 /nfs/dbraw/zinc/77/82/75/553778275.db2.gz XXSDKQMGWSNDDE-MHZLTWQESA-N 1 2 513.009 5.212 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccnc3SC)CC2)OCc2cccc(Cl)c2)c1 ZINC000023441807 553778740 /nfs/dbraw/zinc/77/87/40/553778740.db2.gz SZCRRAKPPSUJGK-RUZDIDTESA-N 1 2 512.075 5.181 50 0 KKAALO O=C(c1ccccc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023441950 553778801 /nfs/dbraw/zinc/77/88/01/553778801.db2.gz OLHGNHHNKVLKOO-RUZDIDTESA-N 1 2 520.954 6.214 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C)cc3)c3cccc(OC)c3)CC2)c1 ZINC000023443137 553779456 /nfs/dbraw/zinc/77/94/56/553779456.db2.gz YNCGQJNXRCJWER-LJAQVGFWSA-N 1 2 531.653 5.288 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023443222 553779471 /nfs/dbraw/zinc/77/94/71/553779471.db2.gz XUEDHEYMZSQLJU-SANMLTNESA-N 1 2 527.448 5.496 50 0 KKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023461547 553786331 /nfs/dbraw/zinc/78/63/31/553786331.db2.gz CBZIOLHAKKNXAR-NDEPHWFRSA-N 1 2 503.042 6.419 50 0 KKAALO CCCCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948617 553795178 /nfs/dbraw/zinc/79/51/78/553795178.db2.gz MDPCEYQBNXTHCL-UHFFFAOYSA-N 1 2 586.530 6.694 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)OCc2cccc(Cl)c2)c1 ZINC000025146335 553795359 /nfs/dbraw/zinc/79/53/59/553795359.db2.gz DVWCWJRNHTVUDL-PMERELPUSA-N 1 2 515.053 6.218 50 0 KKAALO O=C(NCC[NH+]1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)CC1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000097949186 553800404 /nfs/dbraw/zinc/80/04/04/553800404.db2.gz CGNPGJDEHVWKHA-UHFFFAOYSA-N 1 2 660.605 7.612 50 0 KKAALO O=C(NCC[NH+]1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)CC1)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000097949221 553800460 /nfs/dbraw/zinc/80/04/60/553800460.db2.gz DYFKORLGSCKJFJ-UHFFFAOYSA-N 1 2 672.663 7.735 50 0 KKAALO O=C(Cc1c[nH]c2ccccc12)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025158847 553800919 /nfs/dbraw/zinc/80/09/19/553800919.db2.gz LWFMXGSESZIUMA-UHFFFAOYSA-N 1 2 512.013 5.425 50 0 KKAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(-c4ccccc4)nc4ccc(Br)cc43)CC2)c1 ZINC000097949325 553801471 /nfs/dbraw/zinc/80/14/71/553801471.db2.gz RWBMKRNGLYHKOE-UHFFFAOYSA-N 1 2 546.465 5.640 50 0 KKAALO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2cccc3c2-c2ccccc2C3=O)c1 ZINC000025165778 553804772 /nfs/dbraw/zinc/80/47/72/553804772.db2.gz LKAJVKDBJHFCIA-UHFFFAOYSA-N 1 2 515.569 6.283 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Br)cc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000097953990 553820539 /nfs/dbraw/zinc/82/05/39/553820539.db2.gz GSGIMGLSOYKHLB-UHFFFAOYSA-N 1 2 532.916 6.143 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Br)cc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000097953990 553820545 /nfs/dbraw/zinc/82/05/45/553820545.db2.gz GSGIMGLSOYKHLB-UHFFFAOYSA-N 1 2 532.916 6.143 50 0 KKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4Cl)n32)C1 ZINC000097954216 553822310 /nfs/dbraw/zinc/82/23/10/553822310.db2.gz ZBDOQHIZLIXBDP-UHFFFAOYSA-N 1 2 528.490 5.682 50 0 KKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4Cl)n32)C1 ZINC000097954216 553822314 /nfs/dbraw/zinc/82/23/14/553822314.db2.gz ZBDOQHIZLIXBDP-UHFFFAOYSA-N 1 2 528.490 5.682 50 0 KKAALO O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000027534608 553832622 /nfs/dbraw/zinc/83/26/22/553832622.db2.gz IPADOHNGIKEGLI-UHFFFAOYSA-N 1 2 501.590 6.001 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000027534633 553832648 /nfs/dbraw/zinc/83/26/48/553832648.db2.gz FRSADKLXQAWRGN-UHFFFAOYSA-N 1 2 502.416 5.280 50 0 KKAALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000027569621 553834978 /nfs/dbraw/zinc/83/49/78/553834978.db2.gz DEEIZHRAZZJSIX-NRFANRHFSA-N 1 2 505.684 5.702 50 0 KKAALO COc1ccccc1-n1c(SCc2nc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cs2)nnc1-c1ccncc1 ZINC000097955924 553834971 /nfs/dbraw/zinc/83/49/71/553834971.db2.gz HDBCQBOOSWKZIH-JXMROGBWSA-N 1 2 609.781 5.558 50 0 KKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn32)CC1 ZINC000027585723 553835517 /nfs/dbraw/zinc/83/55/17/553835517.db2.gz SDXXPIKPMKORRZ-UHFFFAOYSA-N 1 2 515.967 5.708 50 0 KKAALO Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cs2)nnc1-c1ccccc1Cl ZINC000097956025 553835721 /nfs/dbraw/zinc/83/57/21/553835721.db2.gz GMOUQHBKQVTWDP-JXMROGBWSA-N 1 2 661.684 7.770 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3[C@H]3OC(=O)c4c3ccc(OC)c4OC)c2cc1OC ZINC000029748977 553850368 /nfs/dbraw/zinc/85/03/68/553850368.db2.gz XVBAHBRKDFHVCC-NDEPHWFRSA-N 1 2 531.561 5.137 50 0 biogenic KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCC[N@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752698 553854283 /nfs/dbraw/zinc/85/42/83/553854283.db2.gz UQNAEPGWDQYDQJ-CONSDPRKSA-N 1 2 541.692 5.354 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCC[N@@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752698 553854287 /nfs/dbraw/zinc/85/42/87/553854287.db2.gz UQNAEPGWDQYDQJ-CONSDPRKSA-N 1 2 541.692 5.354 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCC[N@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752701 553854428 /nfs/dbraw/zinc/85/44/28/553854428.db2.gz UQNAEPGWDQYDQJ-JSOSNVBQSA-N 1 2 541.692 5.354 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCC[N@@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752701 553854430 /nfs/dbraw/zinc/85/44/30/553854430.db2.gz UQNAEPGWDQYDQJ-JSOSNVBQSA-N 1 2 541.692 5.354 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(C2CCCCC2)c1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000097960004 553867682 /nfs/dbraw/zinc/86/76/82/553867682.db2.gz IQZYXXFIRGIQBJ-UHFFFAOYSA-N 1 2 554.529 6.422 50 0 biogenic KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963458 553890506 /nfs/dbraw/zinc/89/05/06/553890506.db2.gz AQICTVZIFUWYKK-VXKWHMMOSA-N 1 2 595.787 5.402 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963458 553890507 /nfs/dbraw/zinc/89/05/07/553890507.db2.gz AQICTVZIFUWYKK-VXKWHMMOSA-N 1 2 595.787 5.402 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000033355107 553933164 /nfs/dbraw/zinc/93/31/64/553933164.db2.gz LURRKJZWONROKU-WUFINQPMSA-N 1 2 532.065 5.026 50 0 KKAALO COc1ccc([C@@H]2OC(c3cc(-c4ccc(Cl)cc4)nc4ccc(Br)cc43)=NN2C(C)=O)cc1C[NH+]1CCOCC1 ZINC000033355837 553937267 /nfs/dbraw/zinc/93/72/67/553937267.db2.gz QRDBGIPSSPMONT-HKBQPEDESA-N 1 2 635.946 6.398 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2 ZINC000033356323 553940552 /nfs/dbraw/zinc/94/05/52/553940552.db2.gz NWKKOQDKEFPFHH-UHFFFAOYSA-N 1 2 541.595 5.079 50 0 KKAALO COc1ccc([C@H]2[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000033357236 553947540 /nfs/dbraw/zinc/94/75/40/553947540.db2.gz CLTAQYGACSWQMH-HEVIKAOCSA-N 1 2 607.682 5.388 50 0 KKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCCN(C(=O)Nc3cccc(Br)c3)CC2)c1C(C)C ZINC000033382380 553957813 /nfs/dbraw/zinc/95/78/13/553957813.db2.gz NMTUDESONYIDMP-UHFFFAOYSA-N 1 2 508.464 6.082 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000033731703 553970780 /nfs/dbraw/zinc/97/07/80/553970780.db2.gz FLHSNKNFQKWGPY-UHFFFAOYSA-N 1 2 529.109 6.495 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000033731703 553970783 /nfs/dbraw/zinc/97/07/83/553970783.db2.gz FLHSNKNFQKWGPY-UHFFFAOYSA-N 1 2 529.109 6.495 50 0 KKAALO ClC(Cl)(Cl)C(Nc1cccc[nH+]1)(c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000097976848 553973038 /nfs/dbraw/zinc/97/30/38/553973038.db2.gz YFNTVHGDVRSVJX-UHFFFAOYSA-N 1 2 535.494 7.333 50 0 KKAALO COc1cc(/C=C/C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000097980433 553988664 /nfs/dbraw/zinc/98/86/64/553988664.db2.gz WMMFYDQVMQGPDV-MHWRWJLKSA-N 1 2 531.634 5.499 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000097981554 553995092 /nfs/dbraw/zinc/99/50/92/553995092.db2.gz FZVCWTBYZGQPQU-UHFFFAOYSA-N 1 2 554.712 6.178 50 0 KKAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)sc(Cl)c1-c1ccccc1 ZINC000097981600 553995731 /nfs/dbraw/zinc/99/57/31/553995731.db2.gz BOTHZPFDDLYIQO-UHFFFAOYSA-N 1 2 540.110 6.673 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC(C)(C)C)C(C)C)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768854 554002987 /nfs/dbraw/zinc/00/29/87/554002987.db2.gz NWBQBSYTUPJCOR-UHFFFAOYSA-N 1 2 506.666 5.752 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC(C)(C)C)C(C)C)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768854 554002989 /nfs/dbraw/zinc/00/29/89/554002989.db2.gz NWBQBSYTUPJCOR-UHFFFAOYSA-N 1 2 506.666 5.752 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788654 554006145 /nfs/dbraw/zinc/00/61/45/554006145.db2.gz UQGLOSOPEFEGHB-GDLZYMKVSA-N 1 2 533.713 5.507 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788654 554006149 /nfs/dbraw/zinc/00/61/49/554006149.db2.gz UQGLOSOPEFEGHB-GDLZYMKVSA-N 1 2 533.713 5.507 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788651 554006334 /nfs/dbraw/zinc/00/63/34/554006334.db2.gz UQGLOSOPEFEGHB-LJAQVGFWSA-N 1 2 533.713 5.507 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788651 554006338 /nfs/dbraw/zinc/00/63/38/554006338.db2.gz UQGLOSOPEFEGHB-LJAQVGFWSA-N 1 2 533.713 5.507 50 0 KKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3ccc(I)cc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000097984565 554017491 /nfs/dbraw/zinc/01/74/91/554017491.db2.gz AYIZEDOSJAQRGJ-UMSFTDKQSA-N 1 2 583.498 8.777 50 0 KKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3ccc(I)cc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000097984566 554017532 /nfs/dbraw/zinc/01/75/32/554017532.db2.gz AYIZEDOSJAQRGJ-UUWRZZSWSA-N 1 2 583.498 8.777 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000034897605 554023961 /nfs/dbraw/zinc/02/39/61/554023961.db2.gz IWBFLSAVWATMRG-UHFFFAOYSA-N 1 2 529.706 6.583 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000034897605 554023966 /nfs/dbraw/zinc/02/39/66/554023966.db2.gz IWBFLSAVWATMRG-UHFFFAOYSA-N 1 2 529.706 6.583 50 0 KKAALO CCN(c1cccc(C)c1)c1nc(-c2ccccc2)ncc1C(=O)N1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000034922100 554031893 /nfs/dbraw/zinc/03/18/93/554031893.db2.gz DYWIHGMOIKFARF-UHFFFAOYSA-N 1 2 505.666 5.876 50 0 KKAALO COc1cccc(Nc2nc(-c3ccc(Cl)cc3)ncc2C(=O)N2CC[NH+](Cc3ccc(C)cc3)CC2)c1 ZINC000034921895 554031906 /nfs/dbraw/zinc/03/19/06/554031906.db2.gz DNDVWZXTKQIZJO-UHFFFAOYSA-N 1 2 528.056 5.816 50 0 KKAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cc4oc(-c5ccc(F)cc5)cc4n3Cc3ccccc3)CC2)cc1 ZINC000034922156 554031978 /nfs/dbraw/zinc/03/19/78/554031978.db2.gz CHONOEVFNUKLAC-UHFFFAOYSA-N 1 2 507.609 6.355 50 0 KKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)c(C)c2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000035480735 554056492 /nfs/dbraw/zinc/05/64/92/554056492.db2.gz LPUYBACWCJNUSU-UHFFFAOYSA-N 1 2 516.461 6.039 50 0 KKAALO C[C@@H](Nc1nc(N2CCN(C(=O)c3ccc(C45CC6CC(CC(C6)C4)C5)o3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000098009033 554068754 /nfs/dbraw/zinc/06/87/54/554068754.db2.gz YQJPINARSDQQMT-SXRYQTSESA-N 1 2 561.730 6.826 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c1Cc1cccc(F)c1 ZINC000035769455 554072574 /nfs/dbraw/zinc/07/25/74/554072574.db2.gz URXPHDPIBWWFBX-UHFFFAOYSA-N 1 2 517.693 6.678 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000098010745 554073994 /nfs/dbraw/zinc/07/39/94/554073994.db2.gz MEDZEPLVIDQVRC-UHFFFAOYSA-N 1 2 539.463 6.620 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035806948 554075988 /nfs/dbraw/zinc/07/59/88/554075988.db2.gz GAYFORPXTUFKSH-UHFFFAOYSA-N 1 2 513.867 5.317 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815618 554078210 /nfs/dbraw/zinc/07/82/10/554078210.db2.gz BBHQSESWJNVPRA-UHFFFAOYSA-N 1 2 513.707 6.516 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815618 554078212 /nfs/dbraw/zinc/07/82/12/554078212.db2.gz BBHQSESWJNVPRA-UHFFFAOYSA-N 1 2 513.707 6.516 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815633 554078269 /nfs/dbraw/zinc/07/82/69/554078269.db2.gz XFKUBZPTVQZLPP-UHFFFAOYSA-N 1 2 511.735 7.206 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815633 554078273 /nfs/dbraw/zinc/07/82/73/554078273.db2.gz XFKUBZPTVQZLPP-UHFFFAOYSA-N 1 2 511.735 7.206 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815596 554078399 /nfs/dbraw/zinc/07/83/99/554078399.db2.gz CNODUIFLGUGBIZ-UHFFFAOYSA-N 1 2 532.153 7.551 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815596 554078402 /nfs/dbraw/zinc/07/84/02/554078402.db2.gz CNODUIFLGUGBIZ-UHFFFAOYSA-N 1 2 532.153 7.551 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815599 554078474 /nfs/dbraw/zinc/07/84/74/554078474.db2.gz ZUYVMYZSMZZPDF-UHFFFAOYSA-N 1 2 518.126 7.161 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815599 554078478 /nfs/dbraw/zinc/07/84/78/554078478.db2.gz ZUYVMYZSMZZPDF-UHFFFAOYSA-N 1 2 518.126 7.161 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1)N1CCCC1 ZINC000035815708 554078682 /nfs/dbraw/zinc/07/86/82/554078682.db2.gz QZLPNDHXVNFLKI-UHFFFAOYSA-N 1 2 530.137 7.257 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000035815695 554078700 /nfs/dbraw/zinc/07/87/00/554078700.db2.gz QCXKKBSRYQUMSJ-UHFFFAOYSA-N 1 2 539.789 7.805 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1)N1CCCC1 ZINC000035815708 554078680 /nfs/dbraw/zinc/07/86/80/554078680.db2.gz QZLPNDHXVNFLKI-UHFFFAOYSA-N 1 2 530.137 7.257 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000035815695 554078698 /nfs/dbraw/zinc/07/86/98/554078698.db2.gz QCXKKBSRYQUMSJ-UHFFFAOYSA-N 1 2 539.789 7.805 50 0 KKAALO Cc1ccc(-c2nc(N3CCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)c(C(C)C)c(C)[nH+]2)cc1 ZINC000035890872 554090120 /nfs/dbraw/zinc/09/01/20/554090120.db2.gz HFKGTIWJICKDOL-UHFFFAOYSA-N 1 2 513.730 7.485 50 0 KKAALO Cc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)cc1C ZINC000035890985 554090310 /nfs/dbraw/zinc/09/03/10/554090310.db2.gz WSHLLANXSOSFHI-UHFFFAOYSA-N 1 2 511.592 6.565 50 0 KKAALO CCc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)n1 ZINC000098015053 554095131 /nfs/dbraw/zinc/09/51/31/554095131.db2.gz FYFMYKXQQOPDTM-UHFFFAOYSA-N 1 2 581.742 5.312 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)N3CCCC3)cc2)[nH+]1 ZINC000098015211 554096818 /nfs/dbraw/zinc/09/68/18/554096818.db2.gz VMYIWJPRYMPHDU-UHFFFAOYSA-N 1 2 541.643 5.659 50 0 KKAALO CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c(C)c(C)[nH+]3)c2)CC1 ZINC000098015326 554098066 /nfs/dbraw/zinc/09/80/66/554098066.db2.gz YOBXHNHCSNENJI-UHFFFAOYSA-N 1 2 612.722 5.035 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)c(C)c(C)[nH+]3)c2)C1 ZINC000098015346 554098550 /nfs/dbraw/zinc/09/85/50/554098550.db2.gz IPQVGYLYBNQTKK-MHZLTWQESA-N 1 2 606.789 5.497 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3ccco3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000098015412 554099285 /nfs/dbraw/zinc/09/92/85/554099285.db2.gz UWFRAYDTXKZJEB-UHFFFAOYSA-N 1 2 548.112 5.889 50 0 KKAALO Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cs2)nnc1-c1cccnc1 ZINC000098017616 554109403 /nfs/dbraw/zinc/10/94/03/554109403.db2.gz UFZKOSOKPVPIDO-UHFFFAOYSA-N 1 2 646.198 5.727 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019864 554114996 /nfs/dbraw/zinc/11/49/96/554114996.db2.gz DWKZXAJVKTZQAS-UHFFFAOYSA-N 1 2 555.744 7.016 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019864 554114998 /nfs/dbraw/zinc/11/49/98/554114998.db2.gz DWKZXAJVKTZQAS-UHFFFAOYSA-N 1 2 555.744 7.016 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccn3)cs2)cc1 ZINC000098019860 554115044 /nfs/dbraw/zinc/11/50/44/554115044.db2.gz SFQCCSLNXZFEMK-UHFFFAOYSA-N 1 2 560.767 7.043 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccn3)cs2)cc1 ZINC000098019860 554115045 /nfs/dbraw/zinc/11/50/45/554115045.db2.gz SFQCCSLNXZFEMK-UHFFFAOYSA-N 1 2 560.767 7.043 50 0 KKAALO O=C(NCc1cccnc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000098019923 554115434 /nfs/dbraw/zinc/11/54/34/554115434.db2.gz DHLKTINQFXKCAV-UHFFFAOYSA-N 1 2 567.158 7.346 50 0 KKAALO O=C(NCc1cccnc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000098019923 554115438 /nfs/dbraw/zinc/11/54/38/554115438.db2.gz DHLKTINQFXKCAV-UHFFFAOYSA-N 1 2 567.158 7.346 50 0 KKAALO COc1cc(OC)cc([C@@H](CC(=O)NCCC(c2ccccc2)c2ccccc2)c2c[nH+]c3ccc(Cl)cn32)c1 ZINC000098019963 554115633 /nfs/dbraw/zinc/11/56/33/554115633.db2.gz JPAIPONTAAFKNT-SSEXGKCCSA-N 1 2 554.090 6.865 50 0 KKAALO CC[C@H]1S[C@H](c2ccccc2Cl)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000098021275 554117671 /nfs/dbraw/zinc/11/76/71/554117671.db2.gz IGBGDKLSUZKRTO-FYYLOGMGSA-N 1 2 541.039 5.561 50 0 KKAALO Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)c(C)c1 ZINC000098021324 554118066 /nfs/dbraw/zinc/11/80/66/554118066.db2.gz MLWVLAONLTVEJO-UHFFFAOYSA-N 1 2 546.659 6.030 50 0 KKAALO Cc1[nH+]c2ccccc2n1C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098023106 554120293 /nfs/dbraw/zinc/12/02/93/554120293.db2.gz JELPLDZLSLGJAG-QGZVFWFLSA-N 1 2 607.233 5.723 50 0 KKAALO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 ZINC000098042784 554122328 /nfs/dbraw/zinc/12/23/28/554122328.db2.gz YYWCLGPRUXNPSA-UHFFFAOYSA-N 1 2 530.499 7.086 50 0 KKAALO O=C(CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Nc1ccccc1Sc1ccccc1 ZINC000098042789 554122396 /nfs/dbraw/zinc/12/23/96/554122396.db2.gz GYCKWQQQARSHFD-UHFFFAOYSA-N 1 2 529.656 6.462 50 0 KKAALO O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3)c1ccc(Cl)cc1 ZINC000098043732 554128670 /nfs/dbraw/zinc/12/86/70/554128670.db2.gz UUBNPNANUWXKRC-UHFFFAOYSA-N 1 2 558.128 6.634 50 0 KKAALO O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](Cc1ccccc1)C3)c1ccc(Cl)cc1 ZINC000098043732 554128673 /nfs/dbraw/zinc/12/86/73/554128673.db2.gz UUBNPNANUWXKRC-UHFFFAOYSA-N 1 2 558.128 6.634 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@@H]4C)cc(CC)[nH+]3)c2)C1 ZINC000036038527 554146917 /nfs/dbraw/zinc/14/69/17/554146917.db2.gz SAWYASCANKUZCQ-REWPJTCUSA-N 1 2 510.704 5.125 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCC3CC3)c2)[nH+]1 ZINC000036059192 554160372 /nfs/dbraw/zinc/16/03/72/554160372.db2.gz ITLAKMCRNYRNSN-UHFFFAOYSA-N 1 2 508.091 5.197 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)c2cc1OC ZINC000098048347 554161245 /nfs/dbraw/zinc/16/12/45/554161245.db2.gz NNGLLZVVIDEGKM-UHFFFAOYSA-N 1 2 603.676 5.525 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCC(C)C)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000036064139 554162999 /nfs/dbraw/zinc/16/29/99/554162999.db2.gz YLJINCOBORGBFT-UHFFFAOYSA-N 1 2 507.679 5.237 50 0 KKAALO CCNC(=O)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)c(C)[nH+]2)cc1 ZINC000036065215 554163820 /nfs/dbraw/zinc/16/38/20/554163820.db2.gz HVZWCGKVWVVGFE-UHFFFAOYSA-N 1 2 529.632 5.481 50 0 KKAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1 ZINC000036065714 554164849 /nfs/dbraw/zinc/16/48/49/554164849.db2.gz POTOHZXCCCDCDG-QFIPXVFZSA-N 1 2 508.622 5.900 50 0 KKAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1 ZINC000036065714 554164850 /nfs/dbraw/zinc/16/48/50/554164850.db2.gz POTOHZXCCCDCDG-QFIPXVFZSA-N 1 2 508.622 5.900 50 0 KKAALO O=C(NC[C@@H]1CCCO1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072179 554169657 /nfs/dbraw/zinc/16/96/57/554169657.db2.gz GJLOQVNPMBGZPE-QFIPXVFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(NC[C@@H]1CCCO1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072179 554169660 /nfs/dbraw/zinc/16/96/60/554169660.db2.gz GJLOQVNPMBGZPE-QFIPXVFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1 ZINC000036072210 554169688 /nfs/dbraw/zinc/16/96/88/554169688.db2.gz SUEBCWZLIFVCAM-UHFFFAOYSA-N 1 2 500.549 5.609 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1 ZINC000036072210 554169691 /nfs/dbraw/zinc/16/96/91/554169691.db2.gz SUEBCWZLIFVCAM-UHFFFAOYSA-N 1 2 500.549 5.609 50 0 KKAALO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1 ZINC000036072582 554170046 /nfs/dbraw/zinc/17/00/46/554170046.db2.gz QLEXNAKAWXFNDT-UHFFFAOYSA-N 1 2 512.585 5.479 50 0 KKAALO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1 ZINC000036072582 554170041 /nfs/dbraw/zinc/17/00/41/554170041.db2.gz QLEXNAKAWXFNDT-UHFFFAOYSA-N 1 2 512.585 5.479 50 0 KKAALO COCC[N@H+](Cc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)o1)Cc1ccccc1F ZINC000036167860 554199971 /nfs/dbraw/zinc/19/99/71/554199971.db2.gz UBTWREUOYNLKAM-UHFFFAOYSA-N 1 2 505.586 5.369 50 0 KKAALO COCC[N@@H+](Cc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)o1)Cc1ccccc1F ZINC000036167860 554199973 /nfs/dbraw/zinc/19/99/73/554199973.db2.gz UBTWREUOYNLKAM-UHFFFAOYSA-N 1 2 505.586 5.369 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccco3)Cc3ccc(C)o3)o2)c2ccc(OC)cc2)cc1 ZINC000036202443 554200579 /nfs/dbraw/zinc/20/05/79/554200579.db2.gz MSERWZWSEFQVQG-UHFFFAOYSA-N 1 2 513.590 6.278 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccco3)Cc3ccc(C)o3)o2)c2ccc(OC)cc2)cc1 ZINC000036202443 554200583 /nfs/dbraw/zinc/20/05/83/554200583.db2.gz MSERWZWSEFQVQG-UHFFFAOYSA-N 1 2 513.590 6.278 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036303670 554213945 /nfs/dbraw/zinc/21/39/45/554213945.db2.gz YDTOIKGLRCVSGH-DEOSSOPVSA-N 1 2 510.034 6.008 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036303670 554213950 /nfs/dbraw/zinc/21/39/50/554213950.db2.gz YDTOIKGLRCVSGH-DEOSSOPVSA-N 1 2 510.034 6.008 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1 ZINC000037263823 554231270 /nfs/dbraw/zinc/23/12/70/554231270.db2.gz ZOMZWNRWVYLEFP-UHFFFAOYSA-N 1 2 520.608 5.774 50 0 KKAALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384838 554238765 /nfs/dbraw/zinc/23/87/65/554238765.db2.gz QFIMHPVKRJLGEW-UHFFFAOYSA-N 1 2 525.027 6.419 50 0 KKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3)c2cc1C ZINC000037397186 554239744 /nfs/dbraw/zinc/23/97/44/554239744.db2.gz LJVZATAFISQFLU-WJOKGBTCSA-N 1 2 521.592 6.018 50 0 KKAALO Cc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000037399270 554241414 /nfs/dbraw/zinc/24/14/14/554241414.db2.gz BRIQNKMDXCCCTR-UHFFFAOYSA-N 1 2 501.055 6.136 50 0 KKAALO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N1c1ccc(OCc2ccccc2)cc1 ZINC000100238389 554259507 /nfs/dbraw/zinc/25/95/07/554259507.db2.gz ZZMPIFXECPJJOZ-BHVANESWSA-N 1 2 589.761 6.457 50 0 KKAALO CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2cc[nH+]c(N)c2Cl)c(F)c1 ZINC000039716080 554279595 /nfs/dbraw/zinc/27/95/95/554279595.db2.gz VNBRGSXVFBYQNN-UHFFFAOYSA-N 1 2 512.900 5.190 50 0 investigational KKAALO CC[C@@H](C)c1ccc(OCCCn2c(CCCCCNC(=O)C3CCCCC3)[nH+]c3ccccc32)cc1 ZINC000040212138 554282989 /nfs/dbraw/zinc/28/29/89/554282989.db2.gz XUZXUYBLYUWPID-RUZDIDTESA-N 1 2 503.731 7.428 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000053362525 554345458 /nfs/dbraw/zinc/34/54/58/554345458.db2.gz YJCVWDATHLBBNV-NUAIVLOPSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000053362525 554345460 /nfs/dbraw/zinc/34/54/60/554345460.db2.gz YJCVWDATHLBBNV-NUAIVLOPSA-N 1 2 541.478 6.964 50 0 KKAALO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@@H+](Cc3ccccc3F)C2)n1 ZINC000055575473 554351073 /nfs/dbraw/zinc/35/10/73/554351073.db2.gz NIFVZDOTJZGJGW-VWNXMTODSA-N 1 2 506.672 5.533 50 0 KKAALO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@H+](Cc3ccccc3F)C2)n1 ZINC000055575473 554351075 /nfs/dbraw/zinc/35/10/75/554351075.db2.gz NIFVZDOTJZGJGW-VWNXMTODSA-N 1 2 506.672 5.533 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000057234770 554353284 /nfs/dbraw/zinc/35/32/84/554353284.db2.gz XETKNJXWVXMEMW-MFMCTBQISA-N 1 2 520.670 5.313 50 0 KKAALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl ZINC000100894208 554513451 /nfs/dbraw/zinc/51/34/51/554513451.db2.gz QHONSMPLHQZFEO-CTNGQTDRSA-N 1 2 515.194 5.538 50 0 KKAALO COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)n2CC[NH+]2CCOCC2)cc1 ZINC000101049829 554568738 /nfs/dbraw/zinc/56/87/38/554568738.db2.gz TVLFMMHFTGOCBK-KNWKATPGSA-N 1 2 632.852 5.433 50 0 KKAALO O=C(c1cccnc1)[C@@H]1[C@H]2c3ccccc3C=C[N@H+]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101068900 554573688 /nfs/dbraw/zinc/57/36/88/554573688.db2.gz UPGOIVFMEBQIMV-SZRJYABBSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1cccnc1)[C@@H]1[C@H]2c3ccccc3C=C[N@@H+]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101068900 554573692 /nfs/dbraw/zinc/57/36/92/554573692.db2.gz UPGOIVFMEBQIMV-SZRJYABBSA-N 1 2 576.450 5.826 50 0 KKAALO Cc1cccc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)c3cccc(Br)c3)cs2)c1C ZINC000101098025 554585084 /nfs/dbraw/zinc/58/50/84/554585084.db2.gz ULYCENMMXSJIPI-UHFFFAOYSA-N 1 2 544.515 5.076 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000101154429 554658669 /nfs/dbraw/zinc/65/86/69/554658669.db2.gz HSJFIZKYPVAJSL-JGCGQSQUSA-N 1 2 612.727 5.239 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000101154429 554658670 /nfs/dbraw/zinc/65/86/70/554658670.db2.gz HSJFIZKYPVAJSL-JGCGQSQUSA-N 1 2 612.727 5.239 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101196188 554672342 /nfs/dbraw/zinc/67/23/42/554672342.db2.gz BSBDMTLSPORGCU-AUAHOFGGSA-N 1 2 550.014 5.656 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101196188 554672345 /nfs/dbraw/zinc/67/23/45/554672345.db2.gz BSBDMTLSPORGCU-AUAHOFGGSA-N 1 2 550.014 5.656 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000101226270 554688922 /nfs/dbraw/zinc/68/89/22/554688922.db2.gz RAACNNNKGOABMJ-CZNDPXEESA-N 1 2 565.689 6.348 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000101226270 554688924 /nfs/dbraw/zinc/68/89/24/554688924.db2.gz RAACNNNKGOABMJ-CZNDPXEESA-N 1 2 565.689 6.348 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101272325 554701045 /nfs/dbraw/zinc/70/10/45/554701045.db2.gz TXOOBOCCSWDIMX-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101272325 554701048 /nfs/dbraw/zinc/70/10/48/554701048.db2.gz TXOOBOCCSWDIMX-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3ccccc3F)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308327 554716396 /nfs/dbraw/zinc/71/63/96/554716396.db2.gz BOAJFIDUADTJGN-UHFFFAOYSA-N 1 2 571.638 5.065 50 0 KKAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCN(c5cccc(Cl)c5C)CC4)ccc3c2=O)c1 ZINC000101346912 554737655 /nfs/dbraw/zinc/73/76/55/554737655.db2.gz VEYVPQDQHLEPCR-QHCPKHFHSA-N 1 2 549.067 5.726 50 0 KKAALO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)cc21 ZINC000101453864 554776122 /nfs/dbraw/zinc/77/61/22/554776122.db2.gz SRQZINXSEXWBIT-HHHXNRCGSA-N 1 2 546.111 5.974 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000101477325 554782571 /nfs/dbraw/zinc/78/25/71/554782571.db2.gz LGQRWQXDDVNWGO-SANMLTNESA-N 1 2 576.015 6.253 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)c1 ZINC000101619763 554807889 /nfs/dbraw/zinc/80/78/89/554807889.db2.gz YOEMFRKGSJWOCT-UHFFFAOYSA-N 1 2 550.684 5.899 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)cc1 ZINC000101619843 554807914 /nfs/dbraw/zinc/80/79/14/554807914.db2.gz PXSQAVSAAAHQRH-UHFFFAOYSA-N 1 2 567.064 6.621 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)cc1 ZINC000101619918 554807994 /nfs/dbraw/zinc/80/79/94/554807994.db2.gz BPPFXQVEJZYQLW-UHFFFAOYSA-N 1 2 532.619 5.968 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)cc1 ZINC000101619892 554808119 /nfs/dbraw/zinc/80/81/19/554808119.db2.gz YAXOZAMKTLZIJH-UHFFFAOYSA-N 1 2 576.672 5.871 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)cc1 ZINC000101620104 554808570 /nfs/dbraw/zinc/80/85/70/554808570.db2.gz PWQQVSVKLUFKQN-UHFFFAOYSA-N 1 2 582.626 6.848 50 0 KKAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000101644421 554814893 /nfs/dbraw/zinc/81/48/93/554814893.db2.gz YMUFZKZQJGLDAB-KDYSTLNUSA-N 1 2 547.017 6.228 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCC3CC3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000101656210 554819439 /nfs/dbraw/zinc/81/94/39/554819439.db2.gz IXJYIUXIDOUSCE-UHFFFAOYSA-N 1 2 555.670 5.871 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3ccccc3)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000101656357 554819450 /nfs/dbraw/zinc/81/94/50/554819450.db2.gz WVJDZZAXIDWCRS-UHFFFAOYSA-N 1 2 541.696 5.781 50 0 KKAALO C[C@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2ccc(Cl)cc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000101660217 554821540 /nfs/dbraw/zinc/82/15/40/554821540.db2.gz SYBKPHORPMLEHD-CQSZACIVSA-N 1 2 530.283 5.250 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101669704 554823045 /nfs/dbraw/zinc/82/30/45/554823045.db2.gz GYCBCDBJLGBZEQ-KIHHCIJBSA-N 1 2 572.370 6.166 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101669704 554823049 /nfs/dbraw/zinc/82/30/49/554823049.db2.gz GYCBCDBJLGBZEQ-KIHHCIJBSA-N 1 2 572.370 6.166 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101671843 554825382 /nfs/dbraw/zinc/82/53/82/554825382.db2.gz SDMNBEJABAUBGL-CXNUKBDRSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101671843 554825386 /nfs/dbraw/zinc/82/53/86/554825386.db2.gz SDMNBEJABAUBGL-CXNUKBDRSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000101671955 554825542 /nfs/dbraw/zinc/82/55/42/554825542.db2.gz WUAODBBQPJEWPB-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000101671955 554825544 /nfs/dbraw/zinc/82/55/44/554825544.db2.gz WUAODBBQPJEWPB-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101673722 554827369 /nfs/dbraw/zinc/82/73/69/554827369.db2.gz VEKHKYBLKOUQSN-GGKJBDKJSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101673722 554827371 /nfs/dbraw/zinc/82/73/71/554827371.db2.gz VEKHKYBLKOUQSN-GGKJBDKJSA-N 1 2 595.482 6.984 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2=O)cc1 ZINC000101757220 554836044 /nfs/dbraw/zinc/83/60/44/554836044.db2.gz WBOBTGNDQOGRLK-UHFFFAOYSA-N 1 2 610.595 6.902 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2=O)cc1 ZINC000101757220 554836051 /nfs/dbraw/zinc/83/60/51/554836051.db2.gz WBOBTGNDQOGRLK-UHFFFAOYSA-N 1 2 610.595 6.902 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000101759152 554836573 /nfs/dbraw/zinc/83/65/73/554836573.db2.gz XNMAYNZLEDQFNV-UHFFFAOYSA-N 1 2 584.789 8.139 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CC[NH+](CCOc2cccc(CN(C)Cc3cscn3)c2)CC1 ZINC000101802179 554839549 /nfs/dbraw/zinc/83/95/49/554839549.db2.gz YHAMKCJPQGOLNY-UHFFFAOYSA-N 1 2 538.117 5.055 50 0 KKAALO CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102095766 554879222 /nfs/dbraw/zinc/87/92/22/554879222.db2.gz SASUUZDMJOKUPT-INIZCTEOSA-N 1 2 580.140 5.937 50 0 KKAALO CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102095766 554879225 /nfs/dbraw/zinc/87/92/25/554879225.db2.gz SASUUZDMJOKUPT-INIZCTEOSA-N 1 2 580.140 5.937 50 0 KKAALO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cnn2-c2ccc(F)cc2)CC1 ZINC000102129635 554884401 /nfs/dbraw/zinc/88/44/01/554884401.db2.gz KEUAWONRHOVYNW-UHFFFAOYSA-N 1 2 547.675 5.084 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000102143371 554888936 /nfs/dbraw/zinc/88/89/36/554888936.db2.gz HLUZLYCOROEVIY-SANMLTNESA-N 1 2 535.109 6.588 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102143901 554889036 /nfs/dbraw/zinc/88/90/36/554889036.db2.gz YAQBSYMRBSOFAS-SANMLTNESA-N 1 2 532.990 6.083 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000102238719 554902291 /nfs/dbraw/zinc/90/22/91/554902291.db2.gz GNNVXWHJWCUJHC-VWLOTQADSA-N 1 2 627.491 5.764 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000102238719 554902293 /nfs/dbraw/zinc/90/22/93/554902293.db2.gz GNNVXWHJWCUJHC-VWLOTQADSA-N 1 2 627.491 5.764 50 0 KKAALO CN1CC[NH+](Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000102310652 554909717 /nfs/dbraw/zinc/90/97/17/554909717.db2.gz ZDGCYBWTEBJKSG-UHFFFAOYSA-N 1 2 585.642 5.148 50 0 KKAALO O=C(/C=C/c1ccccc1Cl)N1CCC[C@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000102379820 554918265 /nfs/dbraw/zinc/91/82/65/554918265.db2.gz AUZUXUHUWMZMTD-IUKPUOCZSA-N 1 2 545.127 5.384 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000102408556 554922726 /nfs/dbraw/zinc/92/27/26/554922726.db2.gz PWPCZWOBAWRIAO-NDEPHWFRSA-N 1 2 554.087 5.782 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)c2ccc(Cl)cc2)c1 ZINC000102408908 554923053 /nfs/dbraw/zinc/92/30/53/554923053.db2.gz DMINJXUWOOPDAB-MUUNZHRXSA-N 1 2 540.060 5.473 50 0 KKAALO CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102536203 554955722 /nfs/dbraw/zinc/95/57/22/554955722.db2.gz ZGCOWHBPMAIGCV-XIFFEERXSA-N 1 2 624.763 5.636 50 0 KKAALO O=C(c1cccc(Cl)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591389 554974233 /nfs/dbraw/zinc/97/42/33/554974233.db2.gz NBBMSJBXIRGGRP-VWLOTQADSA-N 1 2 537.409 6.728 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102631835 554989581 /nfs/dbraw/zinc/98/95/81/554989581.db2.gz IJJWROUNXLIYDN-UHFFFAOYSA-N 1 2 621.803 6.957 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102631835 554989584 /nfs/dbraw/zinc/98/95/84/554989584.db2.gz IJJWROUNXLIYDN-UHFFFAOYSA-N 1 2 621.803 6.957 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102631819 554989602 /nfs/dbraw/zinc/98/96/02/554989602.db2.gz TUHLZRZZKRURLD-UHFFFAOYSA-N 1 2 611.739 7.376 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102631819 554989606 /nfs/dbraw/zinc/98/96/06/554989606.db2.gz TUHLZRZZKRURLD-UHFFFAOYSA-N 1 2 611.739 7.376 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2)cc1 ZINC000102680507 555005254 /nfs/dbraw/zinc/00/52/54/555005254.db2.gz YKEPPFFAEHBKMI-MYUZEXMDSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2)cc1 ZINC000102680507 555005257 /nfs/dbraw/zinc/00/52/57/555005257.db2.gz YKEPPFFAEHBKMI-MYUZEXMDSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc(OC)c(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102722396 555020466 /nfs/dbraw/zinc/02/04/66/555020466.db2.gz MRIBEECUZHKEBD-MHZLTWQESA-N 1 2 578.031 6.484 50 0 KKAALO COc1ccc(CNc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2S(=O)(=O)Nc2cccc(OC)c2)cc1 ZINC000102730590 555023559 /nfs/dbraw/zinc/02/35/59/555023559.db2.gz FQVPISRCMMBMID-UHFFFAOYSA-N 1 2 600.741 5.075 50 0 KKAALO C[NH+](C)[C@H](CN(C[C@@H](O)CO[C@@H]1CCCc2ccccc21)C[C@H](O)CO[C@@H]1CCCc2ccccc21)c1ccco1 ZINC000102773708 555062193 /nfs/dbraw/zinc/06/21/93/555062193.db2.gz SPNBKVUSSNSXEI-CSUOAPIFSA-N 1 2 562.751 5.095 50 0 KKAALO Cc1cccc(CN2c3cc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)ccc3S/C(=C\c3ccccc3)C2=O)c1 ZINC000102788478 555068470 /nfs/dbraw/zinc/06/84/70/555068470.db2.gz UIAHMXGSCLHXPK-GXBUFBABSA-N 1 2 603.744 6.362 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCCC(c3ccccc3)c3ccccc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000102809161 555074008 /nfs/dbraw/zinc/07/40/08/555074008.db2.gz ADFGEXLFTRPJRM-UHFFFAOYSA-N 1 2 619.831 7.666 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCCC(c3ccccc3)c3ccccc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000102809161 555074012 /nfs/dbraw/zinc/07/40/12/555074012.db2.gz ADFGEXLFTRPJRM-UHFFFAOYSA-N 1 2 619.831 7.666 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCCC(c3ccccc3)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000102809574 555074392 /nfs/dbraw/zinc/07/43/92/555074392.db2.gz BTAGTWIOTNIWGF-UHFFFAOYSA-N 1 2 623.794 7.496 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCCC(c3ccccc3)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000102809574 555074395 /nfs/dbraw/zinc/07/43/95/555074395.db2.gz BTAGTWIOTNIWGF-UHFFFAOYSA-N 1 2 623.794 7.496 50 0 KKAALO CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OCC ZINC000102851774 555085952 /nfs/dbraw/zinc/08/59/52/555085952.db2.gz RJGJXEXPZDTRON-WJOKGBTCSA-N 1 2 619.778 5.911 50 0 KKAALO CC(C)[NH+](CC(=O)c1c2ccccc2n(C)c1-c1ccccc1)CC(=O)c1c2ccccc2n(C)c1-c1ccccc1 ZINC000102887213 555118498 /nfs/dbraw/zinc/11/84/98/555118498.db2.gz YFRROSZSCVNKHB-UHFFFAOYSA-N 1 2 553.706 7.780 50 0 KKAALO COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000102895386 555134367 /nfs/dbraw/zinc/13/43/67/555134367.db2.gz UCIWKBPUNGKDGH-JKSUJKDBSA-N 1 2 535.501 5.644 50 0 KKAALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000102895384 555134380 /nfs/dbraw/zinc/13/43/80/555134380.db2.gz UCIWKBPUNGKDGH-HOTGVXAUSA-N 1 2 535.501 5.644 50 0 KKAALO CCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000102901507 555140203 /nfs/dbraw/zinc/14/02/03/555140203.db2.gz VPXAMMNXTMJNPJ-LJAQVGFWSA-N 1 2 542.692 5.765 50 0 KKAALO COc1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102903126 555140783 /nfs/dbraw/zinc/14/07/83/555140783.db2.gz CGELVSZSXSYDNB-SANMLTNESA-N 1 2 548.005 6.475 50 0 KKAALO COc1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102903111 555140854 /nfs/dbraw/zinc/14/08/54/555140854.db2.gz QJIBTEHKZBOEPS-SANMLTNESA-N 1 2 548.005 6.475 50 0 KKAALO CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3c(-c4ccccc4)[nH+]c4cc(C)ccn43)C2=O)cc1 ZINC000102909535 555142470 /nfs/dbraw/zinc/14/24/70/555142470.db2.gz XFBGPFHQJCDJGL-OOAXWGSJSA-N 1 2 514.585 6.348 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)Nc2cccc(Br)c2)=[NH+][C@H]3c2ccc(OC)cc2)cc1 ZINC000102916454 555144204 /nfs/dbraw/zinc/14/42/04/555144204.db2.gz QLGFUTDZSHKXLU-JHAICHMLSA-N 1 2 604.570 7.360 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1coc3ccc(Br)cc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000102926506 555151159 /nfs/dbraw/zinc/15/11/59/555151159.db2.gz FEAIRPLKWVVECL-HKBQPEDESA-N 1 2 614.503 7.667 50 0 KKAALO O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000102938906 555167413 /nfs/dbraw/zinc/16/74/13/555167413.db2.gz KPZURPAUXFIIAR-RMKNXTFCSA-N 1 2 569.583 6.130 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)[nH+]1 ZINC000102943574 555170980 /nfs/dbraw/zinc/17/09/80/555170980.db2.gz QXCQPUURSSKHLQ-UHFFFAOYSA-N 1 2 545.112 5.382 50 0 KKAALO CCCCCCNC(=O)c1csc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103021695 555213141 /nfs/dbraw/zinc/21/31/41/555213141.db2.gz XHWPTGJUBMTLCA-UHFFFAOYSA-N 1 2 601.813 7.294 50 0 KKAALO CCCCCCNC(=O)c1csc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103021695 555213144 /nfs/dbraw/zinc/21/31/44/555213144.db2.gz XHWPTGJUBMTLCA-UHFFFAOYSA-N 1 2 601.813 7.294 50 0 KKAALO O=C(CCCNC(=O)OCc1ccccc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000103025962 555215888 /nfs/dbraw/zinc/21/58/88/555215888.db2.gz CYRCIONMTCKNNL-UHFFFAOYSA-N 1 2 574.081 5.408 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103026943 555216693 /nfs/dbraw/zinc/21/66/93/555216693.db2.gz NQHAGGUQWJBEIP-AREMUKBSSA-N 1 2 537.484 5.705 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103026941 555216786 /nfs/dbraw/zinc/21/67/86/555216786.db2.gz NQHAGGUQWJBEIP-SANMLTNESA-N 1 2 537.484 5.705 50 0 KKAALO O=S(=O)(c1ccc(F)cc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103027035 555216896 /nfs/dbraw/zinc/21/68/96/555216896.db2.gz ICRJJKPKUKUQBZ-XMMPIXPASA-N 1 2 574.999 5.901 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031584 555219488 /nfs/dbraw/zinc/21/94/88/555219488.db2.gz HZDQQEBNBZYVRP-AREMUKBSSA-N 1 2 567.054 5.214 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103031573 555219589 /nfs/dbraw/zinc/21/95/89/555219589.db2.gz AZZIJLAAHQOIFF-MHZLTWQESA-N 1 2 533.065 5.061 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103032887 555220330 /nfs/dbraw/zinc/22/03/30/555220330.db2.gz KWDIIIYISUCVBM-SANMLTNESA-N 1 2 553.483 5.406 50 0 KKAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000103032793 555220336 /nfs/dbraw/zinc/22/03/36/555220336.db2.gz ZPSJGSYBXKGKKJ-HHHXNRCGSA-N 1 2 598.958 7.635 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103032823 555220432 /nfs/dbraw/zinc/22/04/32/555220432.db2.gz GRVJGVZEMBOXCA-SANMLTNESA-N 1 2 535.493 5.266 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033115 555220733 /nfs/dbraw/zinc/22/07/33/555220733.db2.gz ZPAUINDSONNZEV-AREMUKBSSA-N 1 2 569.045 5.632 50 0 KKAALO O=S(=O)(c1ccccc1Cl)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103033267 555220899 /nfs/dbraw/zinc/22/08/99/555220899.db2.gz RDWCYCBCUSTECW-DEOSSOPVSA-N 1 2 573.464 6.277 50 0 KKAALO O=C(Nc1ccc(F)c(F)c1F)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103044858 555227670 /nfs/dbraw/zinc/22/76/70/555227670.db2.gz HZEGPLKKQDBNCX-RUZDIDTESA-N 1 2 537.504 6.078 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103044815 555227717 /nfs/dbraw/zinc/22/77/17/555227717.db2.gz CKIGKILSWURFHT-UHFFFAOYSA-N 1 2 553.939 6.149 50 0 KKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000103051997 555234128 /nfs/dbraw/zinc/23/41/28/555234128.db2.gz KCUODZRWXNFGMY-UZTOHYMASA-N 1 2 515.075 5.132 50 0 KKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000103051997 555234129 /nfs/dbraw/zinc/23/41/29/555234129.db2.gz KCUODZRWXNFGMY-UZTOHYMASA-N 1 2 515.075 5.132 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)c2)C1 ZINC000103067716 555248033 /nfs/dbraw/zinc/24/80/33/555248033.db2.gz RJYJGOMKOROZAB-RUZDIDTESA-N 1 2 627.733 5.838 50 0 KKAALO O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103085194 555263840 /nfs/dbraw/zinc/26/38/40/555263840.db2.gz GCGYIQFDBZVENT-UHFFFAOYSA-N 1 2 597.564 6.898 50 0 KKAALO O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103091099 555269953 /nfs/dbraw/zinc/26/99/53/555269953.db2.gz QEXGZZFRZZGTDL-RUZDIDTESA-N 1 2 541.447 5.384 50 0 KKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000103124029 555292054 /nfs/dbraw/zinc/29/20/54/555292054.db2.gz MSVUKFUNOQOOAK-MHZLTWQESA-N 1 2 586.466 6.951 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103125169 555293242 /nfs/dbraw/zinc/29/32/42/555293242.db2.gz MVWKOERKHLKTDK-MUUNZHRXSA-N 1 2 550.055 5.437 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccc(OC)cc3)C[C@H]2C)cc1 ZINC000103133920 555303558 /nfs/dbraw/zinc/30/35/58/555303558.db2.gz JQAQQQZHJDOKBZ-IPBJYNAHSA-N 1 2 561.748 5.256 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccc(OC)cc3)C[C@H]2C)cc1 ZINC000103133920 555303561 /nfs/dbraw/zinc/30/35/61/555303561.db2.gz JQAQQQZHJDOKBZ-IPBJYNAHSA-N 1 2 561.748 5.256 50 0 KKAALO CCc1c(C)[nH+]c(-c2cccc(C(F)(F)F)c2)nc1N1CCN(C(=O)Nc2c(Cl)cccc2Cl)CC1 ZINC000103154738 555319426 /nfs/dbraw/zinc/31/94/26/555319426.db2.gz DVASIJYLCZFJSD-UHFFFAOYSA-N 1 2 538.401 6.694 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1 ZINC000103252289 555344361 /nfs/dbraw/zinc/34/43/61/555344361.db2.gz HPSIMRXGBBLUGZ-UHFFFAOYSA-N 1 2 587.768 7.767 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)c1 ZINC000103259658 555346339 /nfs/dbraw/zinc/34/63/39/555346339.db2.gz TUOZRLXKXPWMJM-UHFFFAOYSA-N 1 2 536.598 5.996 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000103266937 555347313 /nfs/dbraw/zinc/34/73/13/555347313.db2.gz JPOFANGDUWUBHD-UHFFFAOYSA-N 1 2 593.152 7.503 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)cc1 ZINC000103266890 555347398 /nfs/dbraw/zinc/34/73/98/555347398.db2.gz LWSLEWRGQNFZPL-WNJJXGMVSA-N 1 2 594.781 6.741 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000103282480 555351952 /nfs/dbraw/zinc/35/19/52/555351952.db2.gz PGGZMYVGKVNUDF-VWLOTQADSA-N 1 2 593.939 5.398 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000103282480 555351956 /nfs/dbraw/zinc/35/19/56/555351956.db2.gz PGGZMYVGKVNUDF-VWLOTQADSA-N 1 2 593.939 5.398 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000103363068 555365316 /nfs/dbraw/zinc/36/53/16/555365316.db2.gz CTDNYRMCHHMXFM-RUZDIDTESA-N 1 2 546.590 5.230 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000103363068 555365317 /nfs/dbraw/zinc/36/53/17/555365317.db2.gz CTDNYRMCHHMXFM-RUZDIDTESA-N 1 2 546.590 5.230 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)cc1 ZINC000103372977 555368082 /nfs/dbraw/zinc/36/80/82/555368082.db2.gz APEMWAISAXRLJJ-UHFFFAOYSA-N 1 2 569.536 7.550 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1 ZINC000103373001 555368113 /nfs/dbraw/zinc/36/81/13/555368113.db2.gz SBPLOAIMPZQNDC-UHFFFAOYSA-N 1 2 585.535 7.007 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(OCc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000103373130 555368313 /nfs/dbraw/zinc/36/83/13/555368313.db2.gz CHLBBBOSZICOBF-UUWRZZSWSA-N 1 2 573.737 6.239 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000103385218 555373594 /nfs/dbraw/zinc/37/35/94/555373594.db2.gz QJCOKLVHJLNXAN-UHFFFAOYSA-N 1 2 565.117 6.905 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000103385190 555373796 /nfs/dbraw/zinc/37/37/96/555373796.db2.gz WKQLZJRZDAWEAT-UHFFFAOYSA-N 1 2 536.701 6.313 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@H](OC)C3)CC2)cc1 ZINC000103385263 555374116 /nfs/dbraw/zinc/37/41/16/555374116.db2.gz ZZAFTLKOVIBHSU-OFSOJUDTSA-N 1 2 566.746 6.143 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c1 ZINC000103390814 555375962 /nfs/dbraw/zinc/37/59/62/555375962.db2.gz QABAHDRHNZNBHK-UHFFFAOYSA-N 1 2 584.642 6.962 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000103390803 555375984 /nfs/dbraw/zinc/37/59/84/555375984.db2.gz UZLAYNGACLPNBV-UHFFFAOYSA-N 1 2 626.704 7.868 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1 ZINC000103390798 555376000 /nfs/dbraw/zinc/37/60/00/555376000.db2.gz HIGJHLDTWPWTAX-UHFFFAOYSA-N 1 2 570.615 6.654 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000103390992 555376235 /nfs/dbraw/zinc/37/62/35/555376235.db2.gz IXRMTYALNDEOOW-UHFFFAOYSA-N 1 2 548.662 6.473 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103393087 555377172 /nfs/dbraw/zinc/37/71/72/555377172.db2.gz KWWRQZVMZQRUMC-UHFFFAOYSA-N 1 2 603.832 8.429 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103393087 555377173 /nfs/dbraw/zinc/37/71/73/555377173.db2.gz KWWRQZVMZQRUMC-UHFFFAOYSA-N 1 2 603.832 8.429 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(Cl)cc5Cl)CC4)n3c2)c1 ZINC000103398423 555384878 /nfs/dbraw/zinc/38/48/78/555384878.db2.gz COCKHQQQWVTKPM-UHFFFAOYSA-N 1 2 605.591 7.098 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398387 555385044 /nfs/dbraw/zinc/38/50/44/555385044.db2.gz QCHSKUJSIKUKHQ-UHFFFAOYSA-N 1 2 609.479 7.952 50 0 KKAALO CCc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000103415059 555397580 /nfs/dbraw/zinc/39/75/80/555397580.db2.gz XFZOLUAZIJHKPX-HHHXNRCGSA-N 1 2 532.628 5.380 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)[C@@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103418801 555398760 /nfs/dbraw/zinc/39/87/60/555398760.db2.gz NZPCZWQXDGFPJR-GGXMVOPNSA-N 1 2 570.709 6.056 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000103420201 555400427 /nfs/dbraw/zinc/40/04/27/555400427.db2.gz HWSHUFKNZOSBIL-MHZLTWQESA-N 1 2 553.600 5.818 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccc(Cl)cc4)c3)c3ccccc32)cc1 ZINC000103423221 555403427 /nfs/dbraw/zinc/40/34/27/555403427.db2.gz DYPHAIPFSGDDHB-UUWRZZSWSA-N 1 2 608.182 7.414 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103427920 555409983 /nfs/dbraw/zinc/40/99/83/555409983.db2.gz KJKTUNQWMRFEGQ-UHFFFAOYSA-N 1 2 552.625 6.303 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3OC)CC2)c1 ZINC000103428552 555411435 /nfs/dbraw/zinc/41/14/35/555411435.db2.gz JWVRDHQJZCBUOD-UHFFFAOYSA-N 1 2 568.699 5.192 50 0 KKAALO Nc1c2c(nn1-c1ccccc1)nc(N1CC[NH+](Cc3c(Cl)cccc3Cl)CC1)nc2-c1cccs1 ZINC000103428868 555411753 /nfs/dbraw/zinc/41/17/53/555411753.db2.gz GFCKAOXXOFRNIO-UHFFFAOYSA-N 1 2 536.492 5.755 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103436891 555418272 /nfs/dbraw/zinc/41/82/72/555418272.db2.gz WWWHNUFNKONJCW-RUZDIDTESA-N 1 2 573.464 6.125 50 0 KKAALO COCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1Cl ZINC000103439002 555418771 /nfs/dbraw/zinc/41/87/71/555418771.db2.gz PKPNXWQHHRYNEL-UHFFFAOYSA-N 1 2 538.519 6.585 50 0 KKAALO COCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1Cl ZINC000103439002 555418773 /nfs/dbraw/zinc/41/87/73/555418773.db2.gz PKPNXWQHHRYNEL-UHFFFAOYSA-N 1 2 538.519 6.585 50 0 KKAALO CCOC(=O)c1cccc([C@H](OCC[NH+]2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)c2ccccc2)c1 ZINC000103446599 555420192 /nfs/dbraw/zinc/42/01/92/555420192.db2.gz YTDLWKGBPPCYAD-HHHXNRCGSA-N 1 2 577.530 5.283 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103535305 555435075 /nfs/dbraw/zinc/43/50/75/555435075.db2.gz ALXHJQCNRVTVDH-KCQQKVKYSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103535305 555435077 /nfs/dbraw/zinc/43/50/77/555435077.db2.gz ALXHJQCNRVTVDH-KCQQKVKYSA-N 1 2 609.509 7.374 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101671441 571361350 /nfs/dbraw/zinc/36/13/50/571361350.db2.gz STOAPNMOTXHAIM-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101671441 571361351 /nfs/dbraw/zinc/36/13/51/571361351.db2.gz STOAPNMOTXHAIM-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288008 571361576 /nfs/dbraw/zinc/36/15/76/571361576.db2.gz INUYKDTWZDTVGN-HATVSKDLSA-N 1 2 572.636 6.596 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288008 571361577 /nfs/dbraw/zinc/36/15/77/571361577.db2.gz INUYKDTWZDTVGN-HATVSKDLSA-N 1 2 572.636 6.596 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000103888351 571368670 /nfs/dbraw/zinc/36/86/70/571368670.db2.gz YJCVWDATHLBBNV-LIUITUQLSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000103888351 571368671 /nfs/dbraw/zinc/36/86/71/571368671.db2.gz YJCVWDATHLBBNV-LIUITUQLSA-N 1 2 541.478 6.964 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141710 571374685 /nfs/dbraw/zinc/37/46/85/571374685.db2.gz IPGGCZWBQGQORS-DCUJYUDKSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141710 571374686 /nfs/dbraw/zinc/37/46/86/571374686.db2.gz IPGGCZWBQGQORS-DCUJYUDKSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141710 571374688 /nfs/dbraw/zinc/37/46/88/571374688.db2.gz IPGGCZWBQGQORS-DCUJYUDKSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141710 571374690 /nfs/dbraw/zinc/37/46/90/571374690.db2.gz IPGGCZWBQGQORS-DCUJYUDKSA-N 1 2 566.654 5.426 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCC[N@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000104770311 571386027 /nfs/dbraw/zinc/38/60/27/571386027.db2.gz VAJIFSKEBINSTK-ZWXJPIIXSA-N 1 2 555.719 5.662 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000104770311 571386029 /nfs/dbraw/zinc/38/60/29/571386029.db2.gz VAJIFSKEBINSTK-ZWXJPIIXSA-N 1 2 555.719 5.662 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3ccc(C)cc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966826 571388793 /nfs/dbraw/zinc/38/87/93/571388793.db2.gz ICXWZNRJEKIEDS-BVAGGSTKSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3ccc(C)cc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966826 571388795 /nfs/dbraw/zinc/38/87/95/571388795.db2.gz ICXWZNRJEKIEDS-BVAGGSTKSA-N 1 2 503.643 5.470 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1 ZINC000105060563 571390774 /nfs/dbraw/zinc/39/07/74/571390774.db2.gz VZNMCWZUEFPQPO-YKGWIAGDSA-N 1 2 545.749 5.375 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1 ZINC000105060563 571390775 /nfs/dbraw/zinc/39/07/75/571390775.db2.gz VZNMCWZUEFPQPO-YKGWIAGDSA-N 1 2 545.749 5.375 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150405162 571479249 /nfs/dbraw/zinc/47/92/49/571479249.db2.gz GCUCLVFDQMAMRH-UHFFFAOYSA-N 1 2 651.686 6.291 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150432580 571494361 /nfs/dbraw/zinc/49/43/61/571494361.db2.gz RSSQUCVUPVETGX-UHFFFAOYSA-N 1 2 743.908 5.595 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150432580 571494362 /nfs/dbraw/zinc/49/43/62/571494362.db2.gz RSSQUCVUPVETGX-UHFFFAOYSA-N 1 2 743.908 5.595 50 0 KKAALO COc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccc(C(C)=O)cc4)cn32)CC1 ZINC000150439342 571497248 /nfs/dbraw/zinc/49/72/48/571497248.db2.gz FHYKRSDMESLTSZ-UHFFFAOYSA-N 1 2 659.606 6.149 50 0 KKAALO COC(=O)c1ccccc1CS(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150457891 571505222 /nfs/dbraw/zinc/50/52/22/571505222.db2.gz YNHHDXILXUQPPL-UHFFFAOYSA-N 1 2 671.244 6.971 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150496028 571517983 /nfs/dbraw/zinc/51/79/83/571517983.db2.gz JPGFHLXJOOUXQP-UMSFTDKQSA-N 1 2 647.885 8.417 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150496028 571517984 /nfs/dbraw/zinc/51/79/84/571517984.db2.gz JPGFHLXJOOUXQP-UMSFTDKQSA-N 1 2 647.885 8.417 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000150506133 571519090 /nfs/dbraw/zinc/51/90/90/571519090.db2.gz GNMWFFXSFIVYNI-UHFFFAOYSA-N 1 2 644.641 7.212 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@@H](C)C2)cc1 ZINC000169677150 571554737 /nfs/dbraw/zinc/55/47/37/571554737.db2.gz VIWUNFPAPGVQTB-UZTOHYMASA-N 1 2 539.101 5.122 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@@H](C)C2)cc1 ZINC000169677150 571554738 /nfs/dbraw/zinc/55/47/38/571554738.db2.gz VIWUNFPAPGVQTB-UZTOHYMASA-N 1 2 539.101 5.122 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169677359 571555031 /nfs/dbraw/zinc/55/50/31/571555031.db2.gz GYEGSRNZEWCNHX-SMSORMJASA-N 1 2 549.712 5.387 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169677359 571555033 /nfs/dbraw/zinc/55/50/33/571555033.db2.gz GYEGSRNZEWCNHX-SMSORMJASA-N 1 2 549.712 5.387 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169680835 571557031 /nfs/dbraw/zinc/55/70/31/571557031.db2.gz YLLGKDSXFASREE-KCWXNJEJSA-N 1 2 534.701 5.723 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169680835 571557033 /nfs/dbraw/zinc/55/70/33/571557033.db2.gz YLLGKDSXFASREE-KCWXNJEJSA-N 1 2 534.701 5.723 50 0 KKAALO COc1ccc2cc([C@H]3c4cn(C(C)C)c5cccc(c45)NC4=C3C(=O)N(C(C)=O)C4)c(N3CCCCC3)[nH+]c2c1 ZINC000263586719 572124753 /nfs/dbraw/zinc/12/47/53/572124753.db2.gz XDTKWZYZANUPQI-LJAQVGFWSA-N 1 2 549.675 5.970 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229602862 572155162 /nfs/dbraw/zinc/15/51/62/572155162.db2.gz GJKPHDMNCVZQEB-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229602862 572155166 /nfs/dbraw/zinc/15/51/66/572155166.db2.gz GJKPHDMNCVZQEB-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229600095 572155203 /nfs/dbraw/zinc/15/52/03/572155203.db2.gz QEIUSJDXKPHUDP-CPJIJYJCSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229600095 572155206 /nfs/dbraw/zinc/15/52/06/572155206.db2.gz QEIUSJDXKPHUDP-CPJIJYJCSA-N 1 2 589.047 6.247 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229633617 572158460 /nfs/dbraw/zinc/15/84/60/572158460.db2.gz NLTDXXIXLCCPPL-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229633617 572158465 /nfs/dbraw/zinc/15/84/65/572158465.db2.gz NLTDXXIXLCCPPL-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@@H](C(=O)c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000229865749 572162371 /nfs/dbraw/zinc/16/23/71/572162371.db2.gz OWJRQVYHNYBVOR-QGUSPJBYSA-N 1 2 665.540 6.457 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@@H](C(=O)c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000229865749 572162374 /nfs/dbraw/zinc/16/23/74/572162374.db2.gz OWJRQVYHNYBVOR-QGUSPJBYSA-N 1 2 665.540 6.457 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1OC ZINC000229999315 572177770 /nfs/dbraw/zinc/17/77/70/572177770.db2.gz SUJODGZTLOJDDP-NIKYWZLZSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1OC ZINC000229999315 572177773 /nfs/dbraw/zinc/17/77/73/572177773.db2.gz SUJODGZTLOJDDP-NIKYWZLZSA-N 1 2 557.606 5.081 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000230019424 572178908 /nfs/dbraw/zinc/17/89/08/572178908.db2.gz ZAFCZRLDWUVGHW-RPWYQEBTSA-N 1 2 598.655 5.992 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000230019424 572178912 /nfs/dbraw/zinc/17/89/12/572178912.db2.gz ZAFCZRLDWUVGHW-RPWYQEBTSA-N 1 2 598.655 5.992 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245311729 572229328 /nfs/dbraw/zinc/22/93/28/572229328.db2.gz QPIBBDVPANURMU-NGSHPTGOSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245311729 572229331 /nfs/dbraw/zinc/22/93/31/572229331.db2.gz QPIBBDVPANURMU-NGSHPTGOSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000245327395 572233964 /nfs/dbraw/zinc/23/39/64/572233964.db2.gz PKHULJNYASEEFZ-UJOGNLFBSA-N 1 2 556.618 5.543 50 0 KKAALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000245327395 572233966 /nfs/dbraw/zinc/23/39/66/572233966.db2.gz PKHULJNYASEEFZ-UJOGNLFBSA-N 1 2 556.618 5.543 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247812876 572245421 /nfs/dbraw/zinc/24/54/21/572245421.db2.gz BOKJXXZRQBPMRC-IDFSYQMWSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247812876 572245422 /nfs/dbraw/zinc/24/54/22/572245422.db2.gz BOKJXXZRQBPMRC-IDFSYQMWSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247878989 572247887 /nfs/dbraw/zinc/24/78/87/572247887.db2.gz UZPCINOSVJYMKQ-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247878989 572247888 /nfs/dbraw/zinc/24/78/88/572247888.db2.gz UZPCINOSVJYMKQ-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3cccc[nH+]3)C[C@H]12 ZINC000248032855 572252863 /nfs/dbraw/zinc/25/28/63/572252863.db2.gz PYLVCAIEJWIMAF-OZXSUGGESA-N 1 2 525.962 5.414 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248116570 572253889 /nfs/dbraw/zinc/25/38/89/572253889.db2.gz BJPJUHPTPGEYRF-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248116570 572253890 /nfs/dbraw/zinc/25/38/90/572253890.db2.gz BJPJUHPTPGEYRF-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248118097 572254144 /nfs/dbraw/zinc/25/41/44/572254144.db2.gz CMEIZLIFTLDCFX-HQMQMYHNSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248118097 572254145 /nfs/dbraw/zinc/25/41/45/572254145.db2.gz CMEIZLIFTLDCFX-HQMQMYHNSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248133783 572254762 /nfs/dbraw/zinc/25/47/62/572254762.db2.gz MCLUGWMIYDFSRB-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248133783 572254763 /nfs/dbraw/zinc/25/47/63/572254763.db2.gz MCLUGWMIYDFSRB-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248131497 572254789 /nfs/dbraw/zinc/25/47/89/572254789.db2.gz AVMJEHWRTVYLQJ-MXMCVKMKSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248131497 572254790 /nfs/dbraw/zinc/25/47/90/572254790.db2.gz AVMJEHWRTVYLQJ-MXMCVKMKSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248160165 572255915 /nfs/dbraw/zinc/25/59/15/572255915.db2.gz OCLURVDADVZYNI-HXLKRRFRSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248160165 572255917 /nfs/dbraw/zinc/25/59/17/572255917.db2.gz OCLURVDADVZYNI-HXLKRRFRSA-N 1 2 570.645 5.994 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248163407 572256123 /nfs/dbraw/zinc/25/61/23/572256123.db2.gz QBXBPMJJFOTNIV-UYIPKLMTSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248163407 572256124 /nfs/dbraw/zinc/25/61/24/572256124.db2.gz QBXBPMJJFOTNIV-UYIPKLMTSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248163407 572256125 /nfs/dbraw/zinc/25/61/25/572256125.db2.gz QBXBPMJJFOTNIV-UYIPKLMTSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248163407 572256127 /nfs/dbraw/zinc/25/61/27/572256127.db2.gz QBXBPMJJFOTNIV-UYIPKLMTSA-N 1 2 516.622 6.038 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000248378361 572258562 /nfs/dbraw/zinc/25/85/62/572258562.db2.gz JHUBTVHPSKBNPP-ROXDYWFKSA-N 1 2 545.517 5.062 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000248378361 572258563 /nfs/dbraw/zinc/25/85/63/572258563.db2.gz JHUBTVHPSKBNPP-ROXDYWFKSA-N 1 2 545.517 5.062 50 0 KKAALO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000252347075 572260067 /nfs/dbraw/zinc/26/00/67/572260067.db2.gz SQXOXQDFBMILLG-UJOGNLFBSA-N 1 2 540.619 5.843 50 0 KKAALO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000252347075 572260068 /nfs/dbraw/zinc/26/00/68/572260068.db2.gz SQXOXQDFBMILLG-UJOGNLFBSA-N 1 2 540.619 5.843 50 0 KKAALO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000252347076 572260131 /nfs/dbraw/zinc/26/01/31/572260131.db2.gz SQXOXQDFBMILLG-XFBWMNOSSA-N 1 2 540.619 5.843 50 0 KKAALO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000252347076 572260133 /nfs/dbraw/zinc/26/01/33/572260133.db2.gz SQXOXQDFBMILLG-XFBWMNOSSA-N 1 2 540.619 5.843 50 0 KKAALO COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)ccc1OCc1ccccc1 ZINC000022023285 1069756067 /nfs/dbraw/zinc/75/60/67/1069756067.db2.gz SEUHZHQHSUSYKX-YTTGMZPUSA-N 1 2 530.064 7.093 50 0 KKAALO COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)ccc1OCc1ccccc1 ZINC000022023285 1069756081 /nfs/dbraw/zinc/75/60/81/1069756081.db2.gz SEUHZHQHSUSYKX-YTTGMZPUSA-N 1 2 530.064 7.093 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000409415233 1069813400 /nfs/dbraw/zinc/81/34/00/1069813400.db2.gz XPRQINNUXKBVMF-QXNWPYRLSA-N 1 2 613.715 5.123 50 0 KKAALO O=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000023129358 1069846674 /nfs/dbraw/zinc/84/66/74/1069846674.db2.gz QVDMHUIQUYDEFI-UHFFFAOYSA-N 1 2 525.624 5.441 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248244346 1069850623 /nfs/dbraw/zinc/85/06/23/1069850623.db2.gz GEHKWNZHBVKLTB-ALEUWEQBSA-N 1 2 536.628 5.418 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248244346 1069850643 /nfs/dbraw/zinc/85/06/43/1069850643.db2.gz GEHKWNZHBVKLTB-ALEUWEQBSA-N 1 2 536.628 5.418 50 0 KKAALO COc1ccc(OC)c(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c1 ZINC000102310914 1069854251 /nfs/dbraw/zinc/85/42/51/1069854251.db2.gz QBNKABBKABXUCT-QHCPKHFHSA-N 1 2 579.015 6.390 50 0 KKAALO COc1ccc(OC)c(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c1 ZINC000102310914 1069854280 /nfs/dbraw/zinc/85/42/80/1069854280.db2.gz QBNKABBKABXUCT-QHCPKHFHSA-N 1 2 579.015 6.390 50 0 KKAALO COc1ccc(OC)c(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c1 ZINC000102310920 1069854590 /nfs/dbraw/zinc/85/45/90/1069854590.db2.gz QBNKABBKABXUCT-HSZRJFAPSA-N 1 2 579.015 6.390 50 0 KKAALO COc1ccc(OC)c(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c1 ZINC000102310920 1069854608 /nfs/dbraw/zinc/85/46/08/1069854608.db2.gz QBNKABBKABXUCT-HSZRJFAPSA-N 1 2 579.015 6.390 50 0 KKAALO COc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1OC[C@H]1CCCN(C(=O)c2ccc(C)s2)C1 ZINC000102433731 1069858016 /nfs/dbraw/zinc/85/80/16/1069858016.db2.gz INJITBKCKBHUDS-DEOSSOPVSA-N 1 2 554.156 5.972 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671217 1070959695 /nfs/dbraw/zinc/95/96/95/1070959695.db2.gz ATNJGEIPAHIXSH-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671217 1070959706 /nfs/dbraw/zinc/95/97/06/1070959706.db2.gz ATNJGEIPAHIXSH-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[N@@H+]1CCc1ccccc1 ZINC000299782124 1071048721 /nfs/dbraw/zinc/04/87/21/1071048721.db2.gz MFXYUEFPTMUUPQ-DHLKQENFSA-N 1 2 502.014 5.077 50 0 KKAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[N@H+]1CCc1ccccc1 ZINC000299782124 1071048729 /nfs/dbraw/zinc/04/87/29/1071048729.db2.gz MFXYUEFPTMUUPQ-DHLKQENFSA-N 1 2 502.014 5.077 50 0 KKAALO O=C(c1ccc(-n2cc[nH+]c2)cc1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 ZINC000011911887 1071233849 /nfs/dbraw/zinc/23/38/49/1071233849.db2.gz JWQDDGQMLYVADV-UHFFFAOYSA-N 1 2 518.573 5.418 50 0 KKAALO CC(=NNC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254387591 1072851366 /nfs/dbraw/zinc/85/13/66/1072851366.db2.gz WNKUKRRIKPGJDR-UHFFFAOYSA-N 1 2 616.118 6.210 50 0 KKAALO CCN(CC)c1ccc(/C=C2\CCC(C=[NH+]N3CCN(Cc4ccc(Cl)cc4)CC3)=C2N2CCOCC2)cc1 ZINC000254817952 1072880946 /nfs/dbraw/zinc/88/09/46/1072880946.db2.gz DAODDQWQNMRXIC-PRAQVOASSA-N 1 2 548.175 5.753 50 0 KKAALO COc1ccc(OC)c([P@H+](C2CCCCC2)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC001501018170 1072921523 /nfs/dbraw/zinc/92/15/23/1072921523.db2.gz AMESLWUOCNKBCL-UHFFFAOYSA-N 1 2 588.857 11.150 50 0 KKAALO COc1ccc(OC)c([P@@H+](C2CCCCC2)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC001501018170 1072921528 /nfs/dbraw/zinc/92/15/28/1072921528.db2.gz AMESLWUOCNKBCL-UHFFFAOYSA-N 1 2 588.857 11.150 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697339 551528283 /nfs/dbraw/zinc/52/82/83/551528283.db2.gz IHMKSAZOESISJQ-UHFFFAOYSA-N 1 2 502.968 5.573 50 0 KKAALO COc1ccc(N(C[C@@H](O)Cn2c3ccccc3[nH+]c2[C@@H]2CC=CCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000001240125 551630625 /nfs/dbraw/zinc/63/06/25/551630625.db2.gz DJUNMAWMNGLEGC-VWNXMTODSA-N 1 2 517.651 5.125 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc3c(c2)OCO3)c(OC)cc1Cl ZINC000001428564 551669723 /nfs/dbraw/zinc/66/97/23/551669723.db2.gz IWJPQSHNNWPNKL-VWLOTQADSA-N 1 2 518.957 5.363 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2cc1OC ZINC000001431468 551670491 /nfs/dbraw/zinc/67/04/91/551670491.db2.gz AAJVGYHGHHNDME-NRFANRHFSA-N 1 2 542.676 6.801 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3Br)c2cc1OC ZINC000001440035 551672785 /nfs/dbraw/zinc/67/27/85/551672785.db2.gz YUILNPQOPRWKEU-UHFFFAOYSA-N 1 2 537.410 5.875 50 0 biogenic KKAALO Clc1cccc(N2CCN(c3nc(N(c4ccccc4)c4ccccc4)nc(-n4cc[nH+]c4)n3)CC2)c1 ZINC000001445824 551674051 /nfs/dbraw/zinc/67/40/51/551674051.db2.gz KXJAWXPUAQOYPR-UHFFFAOYSA-N 1 2 509.017 5.507 50 0 KKAALO Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000001785089 551698989 /nfs/dbraw/zinc/69/89/89/551698989.db2.gz HOAHDBAABOOUGD-UHFFFAOYSA-N 1 2 565.588 7.734 50 0 KKAALO COC(=O)CN1C(c2ccccc2Br)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000002070290 551746911 /nfs/dbraw/zinc/74/69/11/551746911.db2.gz XVCKVVXYNPVIEC-JOCHJYFZSA-N 1 2 514.217 5.868 50 0 KKAALO COc1ccc(Br)cc1[C@@H]1N(c2ccc(C)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177871 551783942 /nfs/dbraw/zinc/78/39/42/551783942.db2.gz ROANKEMSBJLKTO-NDEPHWFRSA-N 1 2 533.470 6.294 50 0 KKAALO COc1ccc(Br)cc1[C@H]1N(c2ccc(C)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCCC2)cc1 ZINC000002177922 551784180 /nfs/dbraw/zinc/78/41/80/551784180.db2.gz XJFBPAMMIOORGI-GDLZYMKVSA-N 1 2 547.497 6.684 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1c(F)cc(F)cc1Br ZINC000002441242 552119681 /nfs/dbraw/zinc/11/96/81/552119681.db2.gz BLARSLVVIVMOQQ-UHFFFAOYSA-N 1 2 510.751 5.240 50 0 KKAALO Cc1c(C(=O)Nc2ccc(Br)cc2C)sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911723 552214605 /nfs/dbraw/zinc/21/46/05/552214605.db2.gz FEGRGZSIIMHFRV-UHFFFAOYSA-N 1 2 523.460 5.045 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cc(Cl)ccc3C)n2n1 ZINC000002969370 552242766 /nfs/dbraw/zinc/24/27/66/552242766.db2.gz BEFKOIHEWURRLP-UHFFFAOYSA-N 1 2 542.068 5.871 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003274802 552333565 /nfs/dbraw/zinc/33/35/65/552333565.db2.gz ZYPDPBPBIXINLN-UHFFFAOYSA-N 1 2 545.130 5.172 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003274802 552333567 /nfs/dbraw/zinc/33/35/67/552333567.db2.gz ZYPDPBPBIXINLN-UHFFFAOYSA-N 1 2 545.130 5.172 50 0 KKAALO CCCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1OC ZINC000003289869 552339718 /nfs/dbraw/zinc/33/97/18/552339718.db2.gz JJOVUHLLPPCYCZ-XIFFEERXSA-N 1 2 555.682 7.595 50 0 KKAALO COc1cccc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)c1OC ZINC000003289910 552340219 /nfs/dbraw/zinc/34/02/19/552340219.db2.gz OUQPTUMNQXVZJH-SSEXGKCCSA-N 1 2 527.628 6.815 50 0 KKAALO Cc1sc2nc(CSc3nc(C[NH+]4CCCCC4)nc4sc5c(c43)CCCC5)[nH]c(=O)c2c1C ZINC000003338555 552361897 /nfs/dbraw/zinc/36/18/97/552361897.db2.gz UGUVZELJWPSKIR-UHFFFAOYSA-N 1 2 511.742 5.763 50 0 KKAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000003433159 552385794 /nfs/dbraw/zinc/38/57/94/552385794.db2.gz XMPNIPQGBVILCY-UHFFFAOYSA-N 1 2 510.457 6.113 50 0 KKAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000003433159 552385797 /nfs/dbraw/zinc/38/57/97/552385797.db2.gz XMPNIPQGBVILCY-UHFFFAOYSA-N 1 2 510.457 6.113 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000003661497 552407534 /nfs/dbraw/zinc/40/75/34/552407534.db2.gz GGTFJDFYKGXPKD-SZAHLOSFSA-N 1 2 579.716 6.656 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000003661497 552407537 /nfs/dbraw/zinc/40/75/37/552407537.db2.gz GGTFJDFYKGXPKD-SZAHLOSFSA-N 1 2 579.716 6.656 50 0 KKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12 ZINC000004788059 552482654 /nfs/dbraw/zinc/48/26/54/552482654.db2.gz RVAJGQCEFRYSOG-UHFFFAOYSA-N 1 2 567.656 5.866 50 0 aggregator KKAALO CCCCOc1c(Br)cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OCC ZINC000005918658 552511765 /nfs/dbraw/zinc/51/17/65/552511765.db2.gz VUBGLMBZNBVEDY-GDLZYMKVSA-N 1 2 603.561 7.921 50 0 KKAALO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(OC)cc4)c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1 ZINC000006166810 552556975 /nfs/dbraw/zinc/55/69/75/552556975.db2.gz RNHBATGJHCMDGF-UHFFFAOYSA-N 1 2 595.614 7.770 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)c1 ZINC000008431880 553024377 /nfs/dbraw/zinc/02/43/77/553024377.db2.gz LAUDBEONDHREQR-NEEKEDPPSA-N 1 2 500.727 7.254 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)c1 ZINC000008431880 553024378 /nfs/dbraw/zinc/02/43/78/553024378.db2.gz LAUDBEONDHREQR-NEEKEDPPSA-N 1 2 500.727 7.254 50 0 KKAALO COc1ccc(N(C[C@H](O)Cn2c3ccccc3[nH+]c2[C@H]2CC=CCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000008817901 553153156 /nfs/dbraw/zinc/15/31/56/553153156.db2.gz DJUNMAWMNGLEGC-LADGPHEKSA-N 1 2 517.651 5.125 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1 ZINC000009472205 553270169 /nfs/dbraw/zinc/27/01/69/553270169.db2.gz XFASPDGWLBHYMF-UHFFFAOYSA-N 1 2 511.586 5.048 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21)c1ccccc1 ZINC000009680692 553296799 /nfs/dbraw/zinc/29/67/99/553296799.db2.gz GQDVHJCOMVPIOR-UHFFFAOYSA-N 1 2 512.654 6.422 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21)c1ccccc1 ZINC000009680692 553296801 /nfs/dbraw/zinc/29/68/01/553296801.db2.gz GQDVHJCOMVPIOR-UHFFFAOYSA-N 1 2 512.654 6.422 50 0 KKAALO CC[C@@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1C1CCCCC1)[NH+](C)C ZINC000012542719 553390869 /nfs/dbraw/zinc/39/08/69/553390869.db2.gz ANSFXTYGQZPEQP-FQEVSTJZSA-N 1 2 502.685 5.789 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nc3ccccc3o1)C[N@@H+](Cc1ccccc1)CC2 ZINC000012565695 553396801 /nfs/dbraw/zinc/39/68/01/553396801.db2.gz AYFOWGOROKPVKZ-KRWDZBQOSA-N 1 2 521.664 5.744 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nc3ccccc3o1)C[N@H+](Cc1ccccc1)CC2 ZINC000012565695 553396803 /nfs/dbraw/zinc/39/68/03/553396803.db2.gz AYFOWGOROKPVKZ-KRWDZBQOSA-N 1 2 521.664 5.744 50 0 KKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000013320728 553458441 /nfs/dbraw/zinc/45/84/41/553458441.db2.gz MIAJORQXOUFSLU-UHFFFAOYSA-N 1 2 506.469 5.992 50 0 KKAALO COc1ccc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)cc1COc1cccc(Cl)c1Cl ZINC000013881934 553494212 /nfs/dbraw/zinc/49/42/12/553494212.db2.gz QVSCVXRCWSTRJD-UHFFFAOYSA-N 1 2 501.410 5.666 50 0 KKAALO CCn1c2ccccc2c2cc([C@@H]3C(C(=O)Nc4ccc(C)cc4C)=C(C)Nc4[nH+]c5ccccc5n43)ccc21 ZINC000015023607 553527114 /nfs/dbraw/zinc/52/71/14/553527114.db2.gz YRXNWGQQRMGMHB-JGCGQSQUSA-N 1 2 525.656 7.709 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000015911220 553541100 /nfs/dbraw/zinc/54/11/00/553541100.db2.gz KCTYKNJVCVBWKM-LJAQVGFWSA-N 1 2 502.021 7.451 50 0 KKAALO Cc1ccccc1NC(=O)C[NH+](CCC(c1ccccc1)c1ccccc1)CC(=O)Nc1ccccc1C ZINC000016035682 553552326 /nfs/dbraw/zinc/55/23/26/553552326.db2.gz CCZASBOOHHKQQT-UHFFFAOYSA-N 1 2 505.662 6.405 50 0 KKAALO Cc1cc(C)cc(N2C(=O)[C@@H](C)S[C@@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)c1 ZINC000016269126 553558022 /nfs/dbraw/zinc/55/80/22/553558022.db2.gz IGSCGOMJCZVIBE-GPNASLBKSA-N 1 2 525.718 5.884 50 0 KKAALO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N1c1ccc(F)cc1 ZINC000016478861 553565864 /nfs/dbraw/zinc/56/58/64/553565864.db2.gz ZLYQIQWLMDWGBG-LJAQVGFWSA-N 1 2 501.627 5.017 50 0 KKAALO COc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@@H](C)C4)cc(C)c3c2)cc1OC ZINC000020138532 553594400 /nfs/dbraw/zinc/59/44/00/553594400.db2.gz AULDGWHRGBLMEZ-RTBURBONSA-N 1 2 504.631 5.400 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020168648 553601406 /nfs/dbraw/zinc/60/14/06/553601406.db2.gz BMNPIWVELGPRJM-UHFFFAOYSA-N 1 2 500.089 5.760 50 0 KKAALO Clc1cccc([C@H](c2ccccc2)[NH+]2CCN(Cc3nnc(-c4cccc(Br)c4)o3)CC2)c1 ZINC000020177822 553602795 /nfs/dbraw/zinc/60/27/95/553602795.db2.gz DVPXENCHBZTYIL-VWLOTQADSA-N 1 2 523.862 6.060 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019791145 553616766 /nfs/dbraw/zinc/61/67/66/553616766.db2.gz WAZDFUVVJORODA-VQTJNVASSA-N 1 2 521.946 5.294 50 0 KKAALO O=C(c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019797504 553617192 /nfs/dbraw/zinc/61/71/92/553617192.db2.gz HNVQKIWMOBYDQD-UHFFFAOYSA-N 1 2 505.953 5.088 50 0 KKAALO CC(=O)C1=NN(c2ccc(C)c(C)c2)[C@H](c2c[nH]c3ccccc32)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019871668 553629240 /nfs/dbraw/zinc/62/92/40/553629240.db2.gz HSJZDOHLTRCJQL-WJOKGBTCSA-N 1 2 507.638 5.545 50 0 KKAALO Cc1ccc(-n2c3c(cc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)c2=O)C(=O)CCC3)cc1 ZINC000019939236 553638173 /nfs/dbraw/zinc/63/81/73/553638173.db2.gz PDQQCEKBQFEHDW-UHFFFAOYSA-N 1 2 531.656 5.212 50 0 KKAALO Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CC[C@H](C(C)(C)C)C2 ZINC000020418418 553647712 /nfs/dbraw/zinc/64/77/12/553647712.db2.gz RCFBXVMRCYXQBS-DEOSSOPVSA-N 1 2 529.750 6.418 50 0 KKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc12 ZINC000020532831 553670319 /nfs/dbraw/zinc/67/03/19/553670319.db2.gz OFQAXZJAKLETBG-UHFFFAOYSA-N 1 2 504.339 7.794 50 0 KKAALO CC(C)C[C@H](NC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1 ZINC000020573616 553674808 /nfs/dbraw/zinc/67/48/08/553674808.db2.gz NFULVOSFNBFRJV-NDEPHWFRSA-N 1 2 534.651 5.113 50 0 KKAALO CC[C@H]([NH2+]CCc1c[nH]c[nH+]1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000020573354 553674836 /nfs/dbraw/zinc/67/48/36/553674836.db2.gz FVYDEFFRIPCAPW-CVDCTZTESA-N 1 2 525.103 5.395 50 0 KKAALO CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc21 ZINC000020587192 553676696 /nfs/dbraw/zinc/67/66/96/553676696.db2.gz NUTGHWLQWOKWHD-UHFFFAOYSA-N 1 2 500.473 5.432 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)cc1 ZINC000085422710 553681383 /nfs/dbraw/zinc/68/13/83/553681383.db2.gz JWHYSRPDWMOGNS-UHFFFAOYSA-N 1 2 510.613 5.454 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888819 553690402 /nfs/dbraw/zinc/69/04/02/553690402.db2.gz OBNFIDFCLOUFNT-AHKZPQOWSA-N 1 2 788.952 6.101 50 0 biogenic KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888819 553690406 /nfs/dbraw/zinc/69/04/06/553690406.db2.gz OBNFIDFCLOUFNT-AHKZPQOWSA-N 1 2 788.952 6.101 50 0 biogenic KKAALO C[C@@H]1CC(C)(C)NC(=S)N1CCCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020107481 553690537 /nfs/dbraw/zinc/69/05/37/553690537.db2.gz KRLZEYZJEITFQG-QFQXNSOFSA-N 1 2 513.151 5.101 50 0 KKAALO CC(C)(C)c1cc(C(=O)C[N@@H+]2C(=N)N(Cc3ccccc3Cl)c3ccccc32)cc(C(C)(C)C)c1O ZINC000020840308 553698941 /nfs/dbraw/zinc/69/89/41/553698941.db2.gz HUZDILOVTNZLHJ-UHFFFAOYSA-N 1 2 504.074 6.807 50 0 KKAALO CC(C)(C)c1cc(C(=O)C[N@H+]2C(=N)N(Cc3ccccc3Cl)c3ccccc32)cc(C(C)(C)C)c1O ZINC000020840308 553698942 /nfs/dbraw/zinc/69/89/42/553698942.db2.gz HUZDILOVTNZLHJ-UHFFFAOYSA-N 1 2 504.074 6.807 50 0 KKAALO O=S(=O)(NC[C@@H](c1ccccc1)N1CC[NH+]([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000095671070 553707063 /nfs/dbraw/zinc/70/70/63/553707063.db2.gz CUDRXQXFMFWCES-MEKGRNQZSA-N 1 2 673.688 5.350 50 0 KKAALO O=S(=O)(NC[C@@H](c1ccccc1)[NH+]1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000095671070 553707065 /nfs/dbraw/zinc/70/70/65/553707065.db2.gz CUDRXQXFMFWCES-MEKGRNQZSA-N 1 2 673.688 5.350 50 0 KKAALO COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162834 553708858 /nfs/dbraw/zinc/70/88/58/553708858.db2.gz NTHNATHQABEMAQ-UHFFFAOYSA-N 1 2 507.009 6.049 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021526163 553710333 /nfs/dbraw/zinc/71/03/33/553710333.db2.gz KKBCBLXKHNDYHK-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021526163 553710339 /nfs/dbraw/zinc/71/03/39/553710339.db2.gz KKBCBLXKHNDYHK-UHFFFAOYSA-N 1 2 508.953 5.144 50 0 KKAALO Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Oc3ccc4ccccc4c3C[NH+]3CCOCC3)cc12 ZINC000021554597 553712588 /nfs/dbraw/zinc/71/25/88/553712588.db2.gz RQEVJWBHSOUKIM-UHFFFAOYSA-N 1 2 518.038 6.253 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Cl)c1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000096022035 553718928 /nfs/dbraw/zinc/71/89/28/553718928.db2.gz XKKXKCDNVNIZDB-GDLZYMKVSA-N 1 2 536.466 8.105 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)NCC(C)C)o2)[nH+]1 ZINC000096211172 553729896 /nfs/dbraw/zinc/72/98/96/553729896.db2.gz OJLGZGBYWVCQDY-UHFFFAOYSA-N 1 2 500.068 5.036 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000096287431 553738328 /nfs/dbraw/zinc/73/83/28/553738328.db2.gz WEBUKTWIAPJTDD-UHFFFAOYSA-N 1 2 500.646 6.243 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000096287419 553738349 /nfs/dbraw/zinc/73/83/49/553738349.db2.gz VRZKMBQRZMHNIE-UHFFFAOYSA-N 1 2 518.636 6.382 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000096287420 553738357 /nfs/dbraw/zinc/73/83/57/553738357.db2.gz JWROUKNSVOYETB-UHFFFAOYSA-N 1 2 518.636 6.382 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000096288276 553739411 /nfs/dbraw/zinc/73/94/11/553739411.db2.gz HZYRAJAPSQSAGP-UHFFFAOYSA-N 1 2 521.064 6.588 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000096288346 553739735 /nfs/dbraw/zinc/73/97/35/553739735.db2.gz JISYIHVZWVKBCW-UHFFFAOYSA-N 1 2 511.025 6.181 50 0 KKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096288339 553739807 /nfs/dbraw/zinc/73/98/07/553739807.db2.gz SZKXODBYOZHOGE-UHFFFAOYSA-N 1 2 529.109 6.837 50 0 KKAALO CC(C)(C)NC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096289571 553741740 /nfs/dbraw/zinc/74/17/40/553741740.db2.gz XECVXGSWJKFTME-UHFFFAOYSA-N 1 2 523.706 6.509 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000096289743 553741960 /nfs/dbraw/zinc/74/19/60/553741960.db2.gz PDMUFDBNUVKIJG-UHFFFAOYSA-N 1 2 522.599 6.213 50 0 KKAALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096292453 553746573 /nfs/dbraw/zinc/74/65/73/553746573.db2.gz PEKIMLZQYIAIMZ-UHFFFAOYSA-N 1 2 519.476 6.419 50 0 KKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317034 553749818 /nfs/dbraw/zinc/74/98/18/553749818.db2.gz IGPUCVGAFSOSAR-UHFFFAOYSA-N 1 2 502.606 5.796 50 0 KKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl ZINC000096317545 553750178 /nfs/dbraw/zinc/75/01/78/553750178.db2.gz QYVDJMNTYJYNBX-UHFFFAOYSA-N 1 2 529.487 6.237 50 0 KKAALO O[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)CN1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000022795968 553750706 /nfs/dbraw/zinc/75/07/06/553750706.db2.gz JSINNAXMFTZUHV-CLJLJLNGSA-N 1 2 601.578 6.249 50 0 KKAALO O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000022795968 553750711 /nfs/dbraw/zinc/75/07/11/553750711.db2.gz JSINNAXMFTZUHV-CLJLJLNGSA-N 1 2 601.578 6.249 50 0 KKAALO Fc1ccc(OCCN2CC[NH+]([C@@H]3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)cc1 ZINC000096593937 553756709 /nfs/dbraw/zinc/75/67/09/553756709.db2.gz WJFVWSMPUNYCOB-XMMPIXPASA-N 1 2 503.470 6.578 50 0 KKAALO CSC1=[NH+][C@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000023230310 553771770 /nfs/dbraw/zinc/77/17/70/553771770.db2.gz GTFWDVYVSZMRMF-MQMQVCBVSA-N 1 2 504.291 7.097 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023426792 553775174 /nfs/dbraw/zinc/77/51/74/553775174.db2.gz PUQIVDLVGQRAFA-ZGIBFIJWSA-N 1 2 505.058 5.554 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023430385 553775684 /nfs/dbraw/zinc/77/56/84/553775684.db2.gz PRDPIAGJVVVMOP-ZGIBFIJWSA-N 1 2 520.073 5.490 50 0 KKAALO O=C(Nc1ccccc1F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023432538 553776017 /nfs/dbraw/zinc/77/60/17/553776017.db2.gz LFRURFDQHQBVAA-VWLOTQADSA-N 1 2 503.952 5.865 50 0 KKAALO O=C(Nc1cccc(F)c1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023431474 553776033 /nfs/dbraw/zinc/77/60/33/553776033.db2.gz JWEIFZGZFOQFIT-VWLOTQADSA-N 1 2 503.952 5.865 50 0 KKAALO COc1ccccc1NC(=O)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000023437402 553777084 /nfs/dbraw/zinc/77/70/84/553777084.db2.gz DTLQUYBSUZRFNI-SANMLTNESA-N 1 2 513.560 5.670 50 0 KKAALO COc1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023438795 553777704 /nfs/dbraw/zinc/77/77/04/553777704.db2.gz WUUCQEYWZQNGIG-SANMLTNESA-N 1 2 515.988 5.734 50 0 KKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023444510 553779638 /nfs/dbraw/zinc/77/96/38/553779638.db2.gz DFFKGQKBILLJIB-WDYNHAJCSA-N 1 2 535.084 5.723 50 0 KKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023444504 553779671 /nfs/dbraw/zinc/77/96/71/553779671.db2.gz DFFKGQKBILLJIB-FQLXRVMXSA-N 1 2 535.084 5.723 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023445362 553780029 /nfs/dbraw/zinc/78/00/29/553780029.db2.gz IGWGTRVICMZRRJ-MHZLTWQESA-N 1 2 525.020 5.290 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023450076 553781868 /nfs/dbraw/zinc/78/18/68/553781868.db2.gz OAGARPSJGJIXJJ-SANMLTNESA-N 1 2 517.066 5.360 50 0 KKAALO CC[C@@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000023990264 553788192 /nfs/dbraw/zinc/78/81/92/553788192.db2.gz RJNIACUOBASJJW-HNNXBMFYSA-N 1 2 519.494 5.505 50 0 KKAALO CCCOc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948432 553793892 /nfs/dbraw/zinc/79/38/92/553793892.db2.gz PKYRHTGKBQXMIX-RMKNXTFCSA-N 1 2 570.531 6.924 50 0 KKAALO O=C([C@@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000097948602 553795230 /nfs/dbraw/zinc/79/52/30/553795230.db2.gz CHSQSOGEKZUFJO-XMMPIXPASA-N 1 2 585.104 5.138 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(Cl)c5)n4)c3)CC2)c(Cl)n1 ZINC000025148475 553795947 /nfs/dbraw/zinc/79/59/47/553795947.db2.gz AJAYPDPANKLVHF-UHFFFAOYSA-N 1 2 508.409 5.372 50 0 KKAALO O=C(c1ccc2snnc2c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025162103 553803213 /nfs/dbraw/zinc/80/32/13/553803213.db2.gz GHYMBUVYXRAMFX-UHFFFAOYSA-N 1 2 517.014 5.020 50 0 KKAALO CN(C)c1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025577948 553811171 /nfs/dbraw/zinc/81/11/71/553811171.db2.gz IUXVGYHKMXGOIP-RPBOFIJWSA-N 1 2 518.390 5.458 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000097951878 553811767 /nfs/dbraw/zinc/81/17/67/553811767.db2.gz AHEAUICPFBCZIT-UHFFFAOYSA-N 1 2 534.454 5.598 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Br)cc2)C[N@@H+](C)CC4)cc1 ZINC000097953071 553819219 /nfs/dbraw/zinc/81/92/19/553819219.db2.gz WZAIQGUMIJRTTK-UHFFFAOYSA-N 1 2 528.497 5.499 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Br)cc2)C[N@H+](C)CC4)cc1 ZINC000097953071 553819222 /nfs/dbraw/zinc/81/92/22/553819222.db2.gz WZAIQGUMIJRTTK-UHFFFAOYSA-N 1 2 528.497 5.499 50 0 KKAALO O[C@@H](COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000026571217 553819441 /nfs/dbraw/zinc/81/94/41/553819441.db2.gz IDMYHABZTHMIFI-HXUWFJFHSA-N 1 2 510.259 5.471 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953921 553820058 /nfs/dbraw/zinc/82/00/58/553820058.db2.gz FRVNRTXGFJTQDT-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000097953921 553820060 /nfs/dbraw/zinc/82/00/60/553820060.db2.gz FRVNRTXGFJTQDT-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO COc1ccccc1-c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)n2nc(-c3ccc(Cl)cc3)cc2n1 ZINC000097955919 553834833 /nfs/dbraw/zinc/83/48/33/553834833.db2.gz FEAIJNARORMCKB-JXMROGBWSA-N 1 2 564.089 6.197 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956339 553838120 /nfs/dbraw/zinc/83/81/20/553838120.db2.gz HXMCCTUUKWDHMA-ONUIUJJFSA-N 1 2 550.055 5.674 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3C(F)(F)F)C2=O)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097956338 553838204 /nfs/dbraw/zinc/83/82/04/553838204.db2.gz JZDJOSFVEYSKSU-ONUIUJJFSA-N 1 2 583.607 6.039 50 0 KKAALO CC(=O)Oc1ccc2c(C)c(CC(=O)N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c(=O)oc2c1C ZINC000097957248 553845184 /nfs/dbraw/zinc/84/51/84/553845184.db2.gz HRQYLEJEGQYCCV-UHFFFAOYSA-N 1 2 560.597 5.090 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3[C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2cc1OC ZINC000029748980 553850463 /nfs/dbraw/zinc/85/04/63/553850463.db2.gz XVBAHBRKDFHVCC-MUUNZHRXSA-N 1 2 531.561 5.137 50 0 biogenic KKAALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C[N@@H+](Cc1ccccc1)CC2 ZINC000097963465 553890517 /nfs/dbraw/zinc/89/05/17/553890517.db2.gz YERNLXXCBYFXCL-UHFFFAOYSA-N 1 2 581.760 5.300 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C[N@H+](Cc1ccccc1)CC2 ZINC000097963465 553890519 /nfs/dbraw/zinc/89/05/19/553890519.db2.gz YERNLXXCBYFXCL-UHFFFAOYSA-N 1 2 581.760 5.300 50 0 KKAALO COc1ccccc1[C@H]1c2sc3c(c2CC[N@H+]1CC(=O)Nc1ccc(Br)cc1F)CCCC3 ZINC000033355708 553936404 /nfs/dbraw/zinc/93/64/04/553936404.db2.gz LYGWOBRVSZOGNH-VWLOTQADSA-N 1 2 529.475 6.123 50 0 KKAALO COc1ccccc1[C@H]1c2sc3c(c2CC[N@@H+]1CC(=O)Nc1ccc(Br)cc1F)CCCC3 ZINC000033355708 553936408 /nfs/dbraw/zinc/93/64/08/553936408.db2.gz LYGWOBRVSZOGNH-VWLOTQADSA-N 1 2 529.475 6.123 50 0 KKAALO COc1cc2nc(SCc3ccc(Cl)cc3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000033356341 553940580 /nfs/dbraw/zinc/94/05/80/553940580.db2.gz DDRFSZHONDMQMZ-UHFFFAOYSA-N 1 2 545.068 6.141 50 0 KKAALO NC(=O)CSC1=[NH+][C@@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000097970835 553958821 /nfs/dbraw/zinc/95/88/21/553958821.db2.gz QOXQMYCOBBYBMQ-AUFJSOOLSA-N 1 2 547.316 5.952 50 0 KKAALO COCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033529816 553961657 /nfs/dbraw/zinc/96/16/57/553961657.db2.gz RXDPNKMHHAORGC-UHFFFAOYSA-N 1 2 531.697 6.273 50 0 KKAALO COCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033529816 553961664 /nfs/dbraw/zinc/96/16/64/553961664.db2.gz RXDPNKMHHAORGC-UHFFFAOYSA-N 1 2 531.697 6.273 50 0 KKAALO Cc1cccc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCN(c5cccc(Cl)c5C)CC4)ccc3c2=O)c1 ZINC000097971409 553962286 /nfs/dbraw/zinc/96/22/86/553962286.db2.gz DERZRMNLXFIIML-JOCHJYFZSA-N 1 2 535.040 5.417 50 0 KKAALO COc1ccc(C(=O)[C@H](C[C@@H](C(=O)c2ccc(OC)cc2)[NH+]2CCCCCC2)N2CCCCCC2)cc1 ZINC000033882448 553975980 /nfs/dbraw/zinc/97/59/80/553975980.db2.gz FOACOGUMXOPSPA-VMPREFPWSA-N 1 2 506.687 5.649 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)c2cccs2)C(C)C)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768852 554002961 /nfs/dbraw/zinc/00/29/61/554002961.db2.gz CQVVIFLRYKTKRR-UHFFFAOYSA-N 1 2 518.658 5.691 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)c2cccs2)C(C)C)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768852 554002963 /nfs/dbraw/zinc/00/29/63/554002963.db2.gz CQVVIFLRYKTKRR-UHFFFAOYSA-N 1 2 518.658 5.691 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)OCc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768897 554003159 /nfs/dbraw/zinc/00/31/59/554003159.db2.gz USKOZNDQWSYYPZ-UHFFFAOYSA-N 1 2 522.649 5.740 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)OCc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768897 554003160 /nfs/dbraw/zinc/00/31/60/554003160.db2.gz USKOZNDQWSYYPZ-UHFFFAOYSA-N 1 2 522.649 5.740 50 0 KKAALO CCN(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1ccc(OC)cc1)CC2)C(=O)Nc1ccc(OC)cc1 ZINC000034769015 554003175 /nfs/dbraw/zinc/00/31/75/554003175.db2.gz RNHHVHGAEHYWGS-UHFFFAOYSA-N 1 2 525.653 5.502 50 0 KKAALO CCN(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1ccc(OC)cc1)CC2)C(=O)Nc1ccc(OC)cc1 ZINC000034769015 554003177 /nfs/dbraw/zinc/00/31/77/554003177.db2.gz RNHHVHGAEHYWGS-UHFFFAOYSA-N 1 2 525.653 5.502 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Oc3ccccc3)c1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000097982680 554004644 /nfs/dbraw/zinc/00/46/44/554004644.db2.gz CNMHPYAXBVFMHI-PGUFJCEWSA-N 1 2 559.673 8.590 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000034788666 554006362 /nfs/dbraw/zinc/00/63/62/554006362.db2.gz NDNPZDNZAHOYGQ-PMERELPUSA-N 1 2 527.665 5.363 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000034788666 554006366 /nfs/dbraw/zinc/00/63/66/554006366.db2.gz NDNPZDNZAHOYGQ-PMERELPUSA-N 1 2 527.665 5.363 50 0 KKAALO CCCCc1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788697 554006372 /nfs/dbraw/zinc/00/63/72/554006372.db2.gz CWESWTBQESPKOQ-PMERELPUSA-N 1 2 533.713 5.552 50 0 KKAALO CCCCc1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788697 554006375 /nfs/dbraw/zinc/00/63/75/554006375.db2.gz CWESWTBQESPKOQ-PMERELPUSA-N 1 2 533.713 5.552 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829974 554014037 /nfs/dbraw/zinc/01/40/37/554014037.db2.gz YLLGKDSXFASREE-PBBNMVCDSA-N 1 2 534.701 5.723 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829974 554014040 /nfs/dbraw/zinc/01/40/40/554014040.db2.gz YLLGKDSXFASREE-PBBNMVCDSA-N 1 2 534.701 5.723 50 0 KKAALO COc1cccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)nc3cc(-c4ccccc4)nn32)c1 ZINC000034832818 554017943 /nfs/dbraw/zinc/01/79/43/554017943.db2.gz VXUPACSDELWYQH-UHFFFAOYSA-N 1 2 503.606 5.030 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)NCC3CCCCC3)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915609 554029844 /nfs/dbraw/zinc/02/98/44/554029844.db2.gz UJWPXCXBWQRRSM-MHZLTWQESA-N 1 2 500.083 5.514 50 0 KKAALO COc1ccccc1CNC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000034915594 554029865 /nfs/dbraw/zinc/02/98/65/554029865.db2.gz KHQQUIJBNMZWHK-MHZLTWQESA-N 1 2 530.015 5.412 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(Cl)c3)c3cccc(OC)c3)CC2)cc1 ZINC000034915560 554029911 /nfs/dbraw/zinc/02/99/11/554029911.db2.gz ZDUBOTUBHHRYNR-MHZLTWQESA-N 1 2 510.034 5.465 50 0 KKAALO CC[C@@H](C)Oc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2Cc1ccccc1 ZINC000035562609 554060977 /nfs/dbraw/zinc/06/09/77/554060977.db2.gz OWMWRRMXLXAXQH-HSZRJFAPSA-N 1 2 525.649 5.554 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc(OC)c4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009877 554072080 /nfs/dbraw/zinc/07/20/80/554072080.db2.gz OIGKVCYWKFSSKT-UHFFFAOYSA-N 1 2 532.644 5.644 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000098009895 554072328 /nfs/dbraw/zinc/07/23/28/554072328.db2.gz MMKWUYOEQVAGRU-UHFFFAOYSA-N 1 2 552.700 5.492 50 0 KKAALO COc1ccc2c(c1)sc1nc(-c3ccccc3)c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n21 ZINC000098010734 554074042 /nfs/dbraw/zinc/07/40/42/554074042.db2.gz RDQCDZDAUSOQLO-UHFFFAOYSA-N 1 2 550.606 6.201 50 0 KKAALO O=C(Nc1ccc(F)cc1)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000035815193 554077975 /nfs/dbraw/zinc/07/79/75/554077975.db2.gz ATTPVXFZKHKOQS-UHFFFAOYSA-N 1 2 502.590 6.400 50 0 KKAALO O=C(Nc1ccc(F)cc1)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000035815193 554077973 /nfs/dbraw/zinc/07/79/73/554077973.db2.gz ATTPVXFZKHKOQS-UHFFFAOYSA-N 1 2 502.590 6.400 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000035815703 554078763 /nfs/dbraw/zinc/07/87/63/554078763.db2.gz MJNJSDLTBHGVJE-UHFFFAOYSA-N 1 2 527.690 6.236 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000035815703 554078764 /nfs/dbraw/zinc/07/87/64/554078764.db2.gz MJNJSDLTBHGVJE-UHFFFAOYSA-N 1 2 527.690 6.236 50 0 KKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cccc(C)c2)c2ccccc21 ZINC000035872466 554086751 /nfs/dbraw/zinc/08/67/51/554086751.db2.gz NEVDNPAWWJTGBQ-MHZLTWQESA-N 1 2 509.650 5.565 50 0 KKAALO CCN(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1ccc(OC)cc1)CC2)C(=O)Cc1cccs1 ZINC000035887313 554088885 /nfs/dbraw/zinc/08/88/85/554088885.db2.gz LGIOWPTZYSRLRU-UHFFFAOYSA-N 1 2 500.668 5.092 50 0 KKAALO CCN(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1ccc(OC)cc1)CC2)C(=O)Cc1cccs1 ZINC000035887313 554088889 /nfs/dbraw/zinc/08/88/89/554088889.db2.gz LGIOWPTZYSRLRU-UHFFFAOYSA-N 1 2 500.668 5.092 50 0 KKAALO CCOc1ccccc1NC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000035888097 554089139 /nfs/dbraw/zinc/08/91/39/554089139.db2.gz QRGRNRFENLCHDO-UHFFFAOYSA-N 1 2 513.564 5.456 50 0 KKAALO Cn1cc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000035891740 554090681 /nfs/dbraw/zinc/09/06/81/554090681.db2.gz ITSIBSIILIFDPJ-BJBDNRMUSA-N 1 2 531.622 6.577 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(CC)[nH+]3)cc2)CC1 ZINC000098015016 554094918 /nfs/dbraw/zinc/09/49/18/554094918.db2.gz YCEXVSCYFBXORC-UHFFFAOYSA-N 1 2 606.789 5.443 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)Cc4ccccc4)cc(C(C)C)[nH+]3)cc2)C1 ZINC000098015194 554096884 /nfs/dbraw/zinc/09/68/84/554096884.db2.gz RBMAMVCZQGCABO-AREMUKBSSA-N 1 2 546.737 5.944 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)o2)C1 ZINC000098015242 554097154 /nfs/dbraw/zinc/09/71/54/554097154.db2.gz CKOCWWNLZQZPGT-NRFANRHFSA-N 1 2 617.694 5.431 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000098015279 554097489 /nfs/dbraw/zinc/09/74/89/554097489.db2.gz UOXXILBGCNRLRM-UHFFFAOYSA-N 1 2 558.151 6.330 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015337 554098087 /nfs/dbraw/zinc/09/80/87/554098087.db2.gz BBYWJWIUWMDQKB-MHZLTWQESA-N 1 2 606.789 5.497 50 0 KKAALO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cccc4c3OCO4)c[nH]c21 ZINC000098016529 554102138 /nfs/dbraw/zinc/10/21/38/554102138.db2.gz TZTMLVJOQDTYAK-VWLOTQADSA-N 1 2 539.632 5.054 50 0 KKAALO CCCC[N@H+](CC(=O)NCc1ccccc1)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000098016554 554102364 /nfs/dbraw/zinc/10/23/64/554102364.db2.gz XTAUBZQYLIMVLB-UHFFFAOYSA-N 1 2 579.572 6.465 50 0 KKAALO CCCC[N@@H+](CC(=O)NCc1ccccc1)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000098016554 554102367 /nfs/dbraw/zinc/10/23/67/554102367.db2.gz XTAUBZQYLIMVLB-UHFFFAOYSA-N 1 2 579.572 6.465 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019562 554112984 /nfs/dbraw/zinc/11/29/84/554112984.db2.gz VHWCZDGTRGWMJT-UHFFFAOYSA-N 1 2 621.803 7.853 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019562 554112987 /nfs/dbraw/zinc/11/29/87/554112987.db2.gz VHWCZDGTRGWMJT-UHFFFAOYSA-N 1 2 621.803 7.853 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019852 554115028 /nfs/dbraw/zinc/11/50/28/554115028.db2.gz YDPCBNQDGLFXRH-UHFFFAOYSA-N 1 2 567.755 7.159 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019852 554115029 /nfs/dbraw/zinc/11/50/29/554115029.db2.gz YDPCBNQDGLFXRH-UHFFFAOYSA-N 1 2 567.755 7.159 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)c(OC)c1 ZINC000098019856 554115041 /nfs/dbraw/zinc/11/50/41/554115041.db2.gz IAKQSIVDBXZGFG-UHFFFAOYSA-N 1 2 569.771 7.011 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)c(OC)c1 ZINC000098019856 554115042 /nfs/dbraw/zinc/11/50/42/554115042.db2.gz IAKQSIVDBXZGFG-UHFFFAOYSA-N 1 2 569.771 7.011 50 0 KKAALO O=C(C[N@@H+](Cc1cc(F)cc(F)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000098020061 554116133 /nfs/dbraw/zinc/11/61/33/554116133.db2.gz SCVODZHNPFTELN-UHFFFAOYSA-N 1 2 542.457 6.989 50 0 KKAALO O=C(C[N@H+](Cc1cc(F)cc(F)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000098020061 554116134 /nfs/dbraw/zinc/11/61/34/554116134.db2.gz SCVODZHNPFTELN-UHFFFAOYSA-N 1 2 542.457 6.989 50 0 KKAALO CCCCOc1c(Br)cc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1OCC ZINC000098043002 554123742 /nfs/dbraw/zinc/12/37/42/554123742.db2.gz PKEJGVLYYXCYPT-GDLZYMKVSA-N 1 2 603.561 8.030 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3ccc(C(=O)N4CCCC4)cc3)n2)cc1OC ZINC000036026104 554140617 /nfs/dbraw/zinc/14/06/17/554140617.db2.gz XCSDMMLPBYXLKC-UHFFFAOYSA-N 1 2 506.672 5.009 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(CC)[nH+]3)cc2)CC1 ZINC000036028440 554141920 /nfs/dbraw/zinc/14/19/20/554141920.db2.gz RGFHJMAXLCDCGN-UHFFFAOYSA-N 1 2 524.731 5.516 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@H]4C)cc(CC)[nH+]3)c2)CC1 ZINC000036038524 554146897 /nfs/dbraw/zinc/14/68/97/554146897.db2.gz MSGFZRYSPKTLHQ-HXUWFJFHSA-N 1 2 510.704 5.125 50 0 KKAALO COc1cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc(OC)c1OC ZINC000098047137 554147055 /nfs/dbraw/zinc/14/70/55/554147055.db2.gz CHRJTHVXMRZKPI-UHFFFAOYSA-N 1 2 531.410 6.619 50 0 KKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036043276 554151864 /nfs/dbraw/zinc/15/18/64/554151864.db2.gz KCUODZRWXNFGMY-WINIVTDRSA-N 1 2 515.075 5.132 50 0 KKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036043276 554151860 /nfs/dbraw/zinc/15/18/60/554151860.db2.gz KCUODZRWXNFGMY-WINIVTDRSA-N 1 2 515.075 5.132 50 0 KKAALO O=C(NC[C@H]1CCCO1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072180 554169595 /nfs/dbraw/zinc/16/95/95/554169595.db2.gz GJLOQVNPMBGZPE-JOCHJYFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(NC[C@H]1CCCO1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072180 554169593 /nfs/dbraw/zinc/16/95/93/554169593.db2.gz GJLOQVNPMBGZPE-JOCHJYFZSA-N 1 2 526.559 5.328 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3cc(C)ccc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073439 554171685 /nfs/dbraw/zinc/17/16/85/554171685.db2.gz AIPNSURLKHRODG-ZCYQVOJMSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3cc(C)ccc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073439 554171688 /nfs/dbraw/zinc/17/16/88/554171688.db2.gz AIPNSURLKHRODG-ZCYQVOJMSA-N 1 2 503.643 5.470 50 0 KKAALO COc1cccc(C[N@@H+](Cc2ccc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)o2)C2CC2)c1OC ZINC000036202393 554200563 /nfs/dbraw/zinc/20/05/63/554200563.db2.gz VJFQSIDUCSNOQK-UHFFFAOYSA-N 1 2 505.561 6.024 50 0 KKAALO COc1cccc(C[N@H+](Cc2ccc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)o2)C2CC2)c1OC ZINC000036202393 554200560 /nfs/dbraw/zinc/20/05/60/554200560.db2.gz VJFQSIDUCSNOQK-UHFFFAOYSA-N 1 2 505.561 6.024 50 0 KKAALO O=C(N[C@H]1CCCc2ccccc21)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036252320 554210614 /nfs/dbraw/zinc/21/06/14/554210614.db2.gz MXEOUCIOLQQRRS-UIOOFZCWSA-N 1 2 513.604 5.216 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@@H+](Cc2ccco2)C[C@H](O)COc2ccccc2)c1Oc1ccc(F)cc1 ZINC000036307478 554216178 /nfs/dbraw/zinc/21/61/78/554216178.db2.gz TVXXPOABADEQIP-VWLOTQADSA-N 1 2 527.596 6.054 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@H+](Cc2ccco2)C[C@H](O)COc2ccccc2)c1Oc1ccc(F)cc1 ZINC000036307478 554216181 /nfs/dbraw/zinc/21/61/81/554216181.db2.gz TVXXPOABADEQIP-VWLOTQADSA-N 1 2 527.596 6.054 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385041 554238912 /nfs/dbraw/zinc/23/89/12/554238912.db2.gz AFRAEHMDSJPGIU-UHFFFAOYSA-N 1 2 525.027 6.419 50 0 KKAALO Cc1cc2[nH+]c(Cc3cccc(Cl)c3)n(Cc3ccc(C(=O)NCCN4CCOCC4)cc3)c2cc1C ZINC000037397886 554240302 /nfs/dbraw/zinc/24/03/02/554240302.db2.gz KUNWBYSNASHHJC-UHFFFAOYSA-N 1 2 517.073 5.008 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(Cn3c(Cc4ccc(F)cc4)[nH+]c4cc(C)c(C)cc43)cc2)CC1 ZINC000037398676 554240864 /nfs/dbraw/zinc/24/08/64/554240864.db2.gz PXOGDAOERNVMHT-UHFFFAOYSA-N 1 2 527.640 5.847 50 0 KKAALO CC[NH+]1CCN(C(=O)c2ccc(CN(c3nc(-c4ccc(C)cc4)cs3)c3ccccc3Cl)o2)CC1 ZINC000037438886 554248372 /nfs/dbraw/zinc/24/83/72/554248372.db2.gz LJSZOVWERHXDII-UHFFFAOYSA-N 1 2 521.086 6.481 50 0 KKAALO Clc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000041098006 554294966 /nfs/dbraw/zinc/29/49/66/554294966.db2.gz YGUYBMABJTZRCT-DEOSSOPVSA-N 1 2 516.070 6.288 50 0 KKAALO COc1ccc(OC)c([PH+](C2CCCCC2)C2CCCCC2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000043220891 554298423 /nfs/dbraw/zinc/29/84/23/554298423.db2.gz WDVGNXKCFBOKDF-UHFFFAOYSA-N 1 2 536.781 10.514 50 0 KKAALO O=C(CSc1nc2ccccc2s1)CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000051367033 554329409 /nfs/dbraw/zinc/32/94/09/554329409.db2.gz SNJNZAZSAUBSQU-UHFFFAOYSA-N 1 2 501.677 5.281 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000057234772 554353299 /nfs/dbraw/zinc/35/32/99/554353299.db2.gz XETKNJXWVXMEMW-PQHLKRTFSA-N 1 2 520.670 5.313 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000100829716 554482322 /nfs/dbraw/zinc/48/23/22/554482322.db2.gz HDRFRGPJLXUDNG-XJYHXZFBSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000100829716 554482323 /nfs/dbraw/zinc/48/23/23/554482323.db2.gz HDRFRGPJLXUDNG-XJYHXZFBSA-N 1 2 544.582 5.674 50 0 KKAALO Cc1ccc(C(=O)c2c(NC(=O)C[N@@H+](C)Cc3ccc(C(F)(F)F)cc3)sc3c2CCCC3)cc1 ZINC000062644386 554507691 /nfs/dbraw/zinc/50/76/91/554507691.db2.gz GYSHGGISVHFLPN-UHFFFAOYSA-N 1 2 500.586 6.256 50 0 KKAALO Cc1ccc(C(=O)c2c(NC(=O)C[N@H+](C)Cc3ccc(C(F)(F)F)cc3)sc3c2CCCC3)cc1 ZINC000062644386 554507693 /nfs/dbraw/zinc/50/76/93/554507693.db2.gz GYSHGGISVHFLPN-UHFFFAOYSA-N 1 2 500.586 6.256 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000100887687 554509448 /nfs/dbraw/zinc/50/94/48/554509448.db2.gz HWLZFNGKLIGLMZ-XJYHXZFBSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000100887687 554509450 /nfs/dbraw/zinc/50/94/50/554509450.db2.gz HWLZFNGKLIGLMZ-XJYHXZFBSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000100892386 554512595 /nfs/dbraw/zinc/51/25/95/554512595.db2.gz FBHUGMIDQXSUGO-KIHHCIJBSA-N 1 2 538.818 5.801 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000100892386 554512598 /nfs/dbraw/zinc/51/25/98/554512598.db2.gz FBHUGMIDQXSUGO-KIHHCIJBSA-N 1 2 538.818 5.801 50 0 KKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2cccc(Br)c2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869992 554519512 /nfs/dbraw/zinc/51/95/12/554519512.db2.gz RDAHNEBRSYTKFZ-UHFFFAOYSA-N 1 2 502.434 5.730 50 0 KKAALO CCCc1[nH+]c2cc(-c3nc4ccccc4n3C)cc(C)c2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1 ZINC000067665429 554533628 /nfs/dbraw/zinc/53/36/28/554533628.db2.gz ZDOPWPNJFDIROE-UHFFFAOYSA-N 1 2 570.737 8.522 50 0 in-vitro KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000101010785 554557853 /nfs/dbraw/zinc/55/78/53/554557853.db2.gz SHCSVYYJZTYLOU-HHHXNRCGSA-N 1 2 538.044 5.243 50 0 KKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000101109453 554641146 /nfs/dbraw/zinc/64/11/46/554641146.db2.gz JXPKVUBXJTWIAO-UHFFFAOYSA-N 1 2 585.051 6.855 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4cccc(C(F)(F)F)c4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000101154717 554658644 /nfs/dbraw/zinc/65/86/44/554658644.db2.gz JHUBTVHPSKBNPP-QUMGSSFMSA-N 1 2 545.517 5.062 50 0 KKAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4cccc(C(F)(F)F)c4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000101154717 554658646 /nfs/dbraw/zinc/65/86/46/554658646.db2.gz JHUBTVHPSKBNPP-QUMGSSFMSA-N 1 2 545.517 5.062 50 0 KKAALO CCCC[NH+](CCCC)c1ccc([C@@]2(c3ccccc3F)C=Cc3c4c5ccccc5n(CC)c4ccc3O2)cc1 ZINC000101175640 554663469 /nfs/dbraw/zinc/66/34/69/554663469.db2.gz BEFZVPFHTUHFMF-DIPNUNPCSA-N 1 2 546.730 9.710 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101179978 554666644 /nfs/dbraw/zinc/66/66/44/554666644.db2.gz IODKKHXCPLBYQV-QUMGSSFMSA-N 1 2 548.426 5.465 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101179978 554666646 /nfs/dbraw/zinc/66/66/46/554666646.db2.gz IODKKHXCPLBYQV-QUMGSSFMSA-N 1 2 548.426 5.465 50 0 KKAALO CC[C@@H](Sc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)NC1CCCCC1 ZINC000101308292 554716405 /nfs/dbraw/zinc/71/64/05/554716405.db2.gz KCUUEIUHEMEGQO-HHHXNRCGSA-N 1 2 587.750 5.515 50 0 KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000101316293 554723709 /nfs/dbraw/zinc/72/37/09/554723709.db2.gz PGVXBIZPGDRBKC-VXKWHMMOSA-N 1 2 548.131 5.746 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101317511 554724599 /nfs/dbraw/zinc/72/45/99/554724599.db2.gz OTCOHHABIZMLID-BYSIJJKSSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101317511 554724600 /nfs/dbraw/zinc/72/46/00/554724600.db2.gz OTCOHHABIZMLID-BYSIJJKSSA-N 1 2 532.427 5.316 50 0 KKAALO CC(=O)N1CCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Oc4ccccc4)c3)n2)CC1 ZINC000101441948 554773338 /nfs/dbraw/zinc/77/33/38/554773338.db2.gz IMKHLMHFIQVYDE-UHFFFAOYSA-N 1 2 577.685 5.497 50 0 KKAALO CC(=O)N1CCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Oc4ccccc4)c3)n2)CC1 ZINC000101441948 554773340 /nfs/dbraw/zinc/77/33/40/554773340.db2.gz IMKHLMHFIQVYDE-UHFFFAOYSA-N 1 2 577.685 5.497 50 0 KKAALO Cc1ccc(C)c(CN2c3cc(C(=O)NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)ccc3[S@](=O)c3ccccc3C2=O)c1 ZINC000101455162 554776926 /nfs/dbraw/zinc/77/69/26/554776926.db2.gz WOKNPOOLXMQDGY-SJARJILFSA-N 1 2 627.210 5.836 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000101477328 554782605 /nfs/dbraw/zinc/78/26/05/554782605.db2.gz LGQRWQXDDVNWGO-AREMUKBSSA-N 1 2 576.015 6.253 50 0 KKAALO COC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1C ZINC000101477648 554782856 /nfs/dbraw/zinc/78/28/56/554782856.db2.gz RSBAQRVOFPUBTH-NDEPHWFRSA-N 1 2 536.072 5.851 50 0 KKAALO CC(=O)Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)c1 ZINC000101529176 554794462 /nfs/dbraw/zinc/79/44/62/554794462.db2.gz LCLRSZYZQGTCBK-UHFFFAOYSA-N 1 2 549.553 5.339 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@@H+]4CCCC[C@H]4CC)CC3)nc2cc1Br ZINC000101582897 554800815 /nfs/dbraw/zinc/80/08/15/554800815.db2.gz IUNDZPYRWUZICV-LJQANCHMSA-N 1 2 537.568 5.445 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@H+]4CCCC[C@H]4CC)CC3)nc2cc1Br ZINC000101582897 554800817 /nfs/dbraw/zinc/80/08/17/554800817.db2.gz IUNDZPYRWUZICV-LJQANCHMSA-N 1 2 537.568 5.445 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)CC3)nc2cc1Br ZINC000101582946 554800841 /nfs/dbraw/zinc/80/08/41/554800841.db2.gz AMNZBOGAWMLQPJ-ROUUACIJSA-N 1 2 537.568 5.158 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589873 554802266 /nfs/dbraw/zinc/80/22/66/554802266.db2.gz QEIUSJDXKPHUDP-SOOJPDKZSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589873 554802269 /nfs/dbraw/zinc/80/22/69/554802269.db2.gz QEIUSJDXKPHUDP-SOOJPDKZSA-N 1 2 589.047 6.247 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC ZINC000101605511 554805068 /nfs/dbraw/zinc/80/50/68/554805068.db2.gz GEIOERQFIKIERR-MUUNZHRXSA-N 1 2 577.043 6.021 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)cc1 ZINC000101619900 554808003 /nfs/dbraw/zinc/80/80/03/554808003.db2.gz VDSRCEJUNIIFGD-UHFFFAOYSA-N 1 2 550.609 6.107 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)cc1 ZINC000101619910 554808107 /nfs/dbraw/zinc/80/81/07/554808107.db2.gz CWTBKNIOOGZDAK-UHFFFAOYSA-N 1 2 550.609 6.107 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)Nc5ccc(F)cc5F)CC4)n3c2)cc1 ZINC000101620059 554808545 /nfs/dbraw/zinc/80/85/45/554808545.db2.gz KKHZWHCHEDTHCI-UHFFFAOYSA-N 1 2 565.624 6.499 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(Cl)cc5Cl)CC4)n3c2)cc1 ZINC000101620135 554808633 /nfs/dbraw/zinc/80/86/33/554808633.db2.gz WOEIBKVCEWSXIU-UHFFFAOYSA-N 1 2 619.574 6.684 50 0 KKAALO COc1ccc(-c2ccc(C(=O)N3CCC(Oc4cccc(CN5CC[NH+](Cc6cccnc6)CC5)c4)CC3)o2)cc1 ZINC000101624442 554810960 /nfs/dbraw/zinc/81/09/60/554810960.db2.gz RHQIJRLPJDOWLL-UHFFFAOYSA-N 1 2 566.702 5.352 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101636859 554813211 /nfs/dbraw/zinc/81/32/11/554813211.db2.gz TYLCKYJSBWYKHA-RRHRGVEJSA-N 1 2 570.114 5.625 50 0 KKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000101644426 554814850 /nfs/dbraw/zinc/81/48/50/554814850.db2.gz YMUFZKZQJGLDAB-JIPXPUAJSA-N 1 2 547.017 6.228 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3ccccc3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000101656739 554819489 /nfs/dbraw/zinc/81/94/89/554819489.db2.gz JTTISMHJQANIBQ-UHFFFAOYSA-N 1 2 591.703 6.661 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101670691 554824010 /nfs/dbraw/zinc/82/40/10/554824010.db2.gz BZUVZYPRDNHSKS-TVNXZVQQSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101670691 554824013 /nfs/dbraw/zinc/82/40/13/554824013.db2.gz BZUVZYPRDNHSKS-TVNXZVQQSA-N 1 2 599.901 7.629 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000101670829 554824184 /nfs/dbraw/zinc/82/41/84/554824184.db2.gz FCBSZUIEBFRWOV-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000101670829 554824187 /nfs/dbraw/zinc/82/41/87/554824187.db2.gz FCBSZUIEBFRWOV-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000101671339 554824804 /nfs/dbraw/zinc/82/48/04/554824804.db2.gz GUASAZBYALXHIT-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000101671339 554824806 /nfs/dbraw/zinc/82/48/06/554824806.db2.gz GUASAZBYALXHIT-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000101671548 554825143 /nfs/dbraw/zinc/82/51/43/554825143.db2.gz KTRQPGCQCLNHPI-SHRQFBHGSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000101671548 554825145 /nfs/dbraw/zinc/82/51/45/554825145.db2.gz KTRQPGCQCLNHPI-SHRQFBHGSA-N 1 2 552.845 5.661 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101672295 554825885 /nfs/dbraw/zinc/82/58/85/554825885.db2.gz LOLZTPKNQFAKPE-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101672295 554825888 /nfs/dbraw/zinc/82/58/88/554825888.db2.gz LOLZTPKNQFAKPE-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101672533 554826065 /nfs/dbraw/zinc/82/60/65/554826065.db2.gz GZBQTBKLJFKHPL-GGKJBDKJSA-N 1 2 575.020 6.050 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101672533 554826069 /nfs/dbraw/zinc/82/60/69/554826069.db2.gz GZBQTBKLJFKHPL-GGKJBDKJSA-N 1 2 575.020 6.050 50 0 KKAALO COc1ccccc1-c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n2nc(-c3ccc(Cl)cc3)cc2n1 ZINC000101691103 554830813 /nfs/dbraw/zinc/83/08/13/554830813.db2.gz MDMSFRAICOBILA-UHFFFAOYSA-N 1 2 582.060 5.412 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4ccccc4OC(F)(F)F)CC3)cc2=O)cc1 ZINC000101757241 554836086 /nfs/dbraw/zinc/83/60/86/554836086.db2.gz KUWYQYOMRDMHML-UHFFFAOYSA-N 1 2 558.597 5.763 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4ccccc4OC(F)(F)F)CC3)cc2=O)cc1 ZINC000101757241 554836090 /nfs/dbraw/zinc/83/60/90/554836090.db2.gz KUWYQYOMRDMHML-UHFFFAOYSA-N 1 2 558.597 5.763 50 0 KKAALO Cc1ccc(C)c(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc32)c1 ZINC000101762653 554836891 /nfs/dbraw/zinc/83/68/91/554836891.db2.gz QYKKJSQZZUTBRS-UHFFFAOYSA-N 1 2 602.801 5.467 50 0 KKAALO Cc1nn(C)cc1C[N@@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@@H]2CCCO2)C1 ZINC000101835394 554841880 /nfs/dbraw/zinc/84/18/80/554841880.db2.gz UQENLLDUCYYTLJ-NRFANRHFSA-N 1 2 536.982 5.415 50 0 KKAALO Cc1nn(C)cc1C[N@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@@H]2CCCO2)C1 ZINC000101835394 554841882 /nfs/dbraw/zinc/84/18/82/554841882.db2.gz UQENLLDUCYYTLJ-NRFANRHFSA-N 1 2 536.982 5.415 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Cl)c3)n2)C1 ZINC000101857862 554843777 /nfs/dbraw/zinc/84/37/77/554843777.db2.gz KIZJTEHHXVVRMJ-HSZRJFAPSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Cl)c3)n2)C1 ZINC000101857862 554843781 /nfs/dbraw/zinc/84/37/81/554843781.db2.gz KIZJTEHHXVVRMJ-HSZRJFAPSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000101858886 554844012 /nfs/dbraw/zinc/84/40/12/554844012.db2.gz ZKTAFYFIBMFYMI-UHFFFAOYSA-N 1 2 582.623 5.835 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000101858886 554844013 /nfs/dbraw/zinc/84/40/13/554844013.db2.gz ZKTAFYFIBMFYMI-UHFFFAOYSA-N 1 2 582.623 5.835 50 0 KKAALO O=C(c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102234147 554900971 /nfs/dbraw/zinc/90/09/71/554900971.db2.gz STMVZHUZXRKKAR-UHFFFAOYSA-N 1 2 552.034 5.403 50 0 KKAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1F ZINC000102266263 554905335 /nfs/dbraw/zinc/90/53/35/554905335.db2.gz QXTQMAZHXUBLQD-GJZUVCINSA-N 1 2 530.694 6.311 50 0 KKAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1F ZINC000102266263 554905338 /nfs/dbraw/zinc/90/53/38/554905338.db2.gz QXTQMAZHXUBLQD-GJZUVCINSA-N 1 2 530.694 6.311 50 0 KKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102334985 554912629 /nfs/dbraw/zinc/91/26/29/554912629.db2.gz DMRLTVROGJDPFV-HSZRJFAPSA-N 1 2 594.703 6.750 50 0 KKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102334985 554912631 /nfs/dbraw/zinc/91/26/31/554912631.db2.gz DMRLTVROGJDPFV-HSZRJFAPSA-N 1 2 594.703 6.750 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000102370373 554916210 /nfs/dbraw/zinc/91/62/10/554916210.db2.gz TWCBHMWSSWIGMU-XWSGIVAFSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000102370373 554916211 /nfs/dbraw/zinc/91/62/11/554916211.db2.gz TWCBHMWSSWIGMU-XWSGIVAFSA-N 1 2 589.091 7.109 50 0 KKAALO Cc1cccc(-n2c3nnc(SCc4ccc(OC(C)C)cc4)n3c3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)c1 ZINC000102376355 554918126 /nfs/dbraw/zinc/91/81/26/554918126.db2.gz RSDVBVNHKAYOLE-UHFFFAOYSA-N 1 2 607.805 7.041 50 0 KKAALO Cc1cccc(-n2c3nnc(SCc4ccc(OC(C)C)cc4)n3c3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)c1 ZINC000102376355 554918128 /nfs/dbraw/zinc/91/81/28/554918128.db2.gz RSDVBVNHKAYOLE-UHFFFAOYSA-N 1 2 607.805 7.041 50 0 KKAALO O=C(C(C(=O)c1ccccc1)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@@]31[NH+]=2)c1ccccc1 ZINC000102416534 554925078 /nfs/dbraw/zinc/92/50/78/554925078.db2.gz WSCAEWNQAUQUOU-QURYMNSISA-N 1 2 598.746 7.768 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5ccc(Br)cc5)CC4)c32)C1 ZINC000102426675 554926050 /nfs/dbraw/zinc/92/60/50/554926050.db2.gz HOEXNLHWDDCYDN-UHFFFAOYSA-N 1 2 576.564 5.385 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5ccc(Br)cc5)CC4)c32)C1 ZINC000102426675 554926054 /nfs/dbraw/zinc/92/60/54/554926054.db2.gz HOEXNLHWDDCYDN-UHFFFAOYSA-N 1 2 576.564 5.385 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000102434409 554927570 /nfs/dbraw/zinc/92/75/70/554927570.db2.gz SVSCQAOVTQLVFU-HWFRFQLBSA-N 1 2 576.652 6.688 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000102434409 554927572 /nfs/dbraw/zinc/92/75/72/554927572.db2.gz SVSCQAOVTQLVFU-HWFRFQLBSA-N 1 2 576.652 6.688 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)[nH+]c(N4CCCCC4)n3)cc2s1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000102435603 554928061 /nfs/dbraw/zinc/92/80/61/554928061.db2.gz OHENKADMOIJFNG-UHFFFAOYSA-N 1 2 633.847 7.752 50 0 KKAALO CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1OCC ZINC000102465572 554935721 /nfs/dbraw/zinc/93/57/21/554935721.db2.gz PVBJZBJRUFHBIZ-HKBQPEDESA-N 1 2 601.788 5.772 50 0 KKAALO O=C(c1c(F)cccc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102590851 554973829 /nfs/dbraw/zinc/97/38/29/554973829.db2.gz XXBKSIVQDKMLON-DEOSSOPVSA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591404 554974242 /nfs/dbraw/zinc/97/42/42/554974242.db2.gz ZAPRBFPZJOKAER-RUZDIDTESA-N 1 2 571.854 7.382 50 0 KKAALO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000102596113 554976885 /nfs/dbraw/zinc/97/68/85/554976885.db2.gz LJWAPMCKGOHTET-NSOVKSMOSA-N 1 2 545.045 6.955 50 0 KKAALO O=C(c1cc2ccccc2s1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596510 554977167 /nfs/dbraw/zinc/97/71/67/554977167.db2.gz NFAJBNHUEFNNKG-RUZDIDTESA-N 1 2 559.053 7.289 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc4c(c3)OCO4)n2)CC1 ZINC000102682095 555006409 /nfs/dbraw/zinc/00/64/09/555006409.db2.gz YSRUTVGHIJBPAY-UHFFFAOYSA-N 1 2 567.755 6.968 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc4c(c3)OCO4)n2)CC1 ZINC000102682095 555006412 /nfs/dbraw/zinc/00/64/12/555006412.db2.gz YSRUTVGHIJBPAY-UHFFFAOYSA-N 1 2 567.755 6.968 50 0 KKAALO O=C(c1cc(-c2ccc(F)cc2)nc2cc(-c3ccc(Cl)cc3)nn21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000102815039 555075933 /nfs/dbraw/zinc/07/59/33/555075933.db2.gz CJCXZOAXHDNSFT-UHFFFAOYSA-N 1 2 526.015 5.814 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000102839154 555080440 /nfs/dbraw/zinc/08/04/40/555080440.db2.gz NXHUNWCETGAFHL-DWXRJYCRSA-N 1 2 545.602 5.227 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000102839154 555080443 /nfs/dbraw/zinc/08/04/43/555080443.db2.gz NXHUNWCETGAFHL-DWXRJYCRSA-N 1 2 545.602 5.227 50 0 KKAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839694 555081001 /nfs/dbraw/zinc/08/10/01/555081001.db2.gz UXGJLJGMAOAKOL-ZHRRBRCNSA-N 1 2 578.484 5.540 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102841276 555081792 /nfs/dbraw/zinc/08/17/92/555081792.db2.gz CKRAAUXYXDCNSE-RUZDIDTESA-N 1 2 532.468 5.126 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102841276 555081794 /nfs/dbraw/zinc/08/17/94/555081794.db2.gz CKRAAUXYXDCNSE-RUZDIDTESA-N 1 2 532.468 5.126 50 0 KKAALO CCOc1ccc(-c2nc(C[NH+](CCc3ccc(F)cc3)Cc3csc(-c4ccc(OCC)cc4)n3)cs2)cc1 ZINC000102864977 555094542 /nfs/dbraw/zinc/09/45/42/555094542.db2.gz SVEXCXXXVJRUBY-UHFFFAOYSA-N 1 2 573.759 8.115 50 0 KKAALO CCOc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=[NH+][C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102901913 555140498 /nfs/dbraw/zinc/14/04/98/555140498.db2.gz KATSDLLTTWXFEM-JNHAAITHSA-N 1 2 595.809 8.181 50 0 KKAALO Cc1nc2sc3c(c2c(Sc2nnc(C[NH+]4CCCCC4)n2-c2ccc(OC(F)F)cc2)n1)CCCC3 ZINC000102909624 555142456 /nfs/dbraw/zinc/14/24/56/555142456.db2.gz LHKCKCYNLLKSST-UHFFFAOYSA-N 1 2 542.681 6.198 50 0 KKAALO Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000102923510 555148079 /nfs/dbraw/zinc/14/80/79/555148079.db2.gz IBXGXFJTANORIX-YTTGMZPUSA-N 1 2 582.111 7.946 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1coc3ccccc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000102926509 555151137 /nfs/dbraw/zinc/15/11/37/555151137.db2.gz VJMUNSFADDDXNQ-WJOKGBTCSA-N 1 2 535.607 6.904 50 0 KKAALO O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000103013979 555208135 /nfs/dbraw/zinc/20/81/35/555208135.db2.gz IZDXSLURKYUOLW-UHFFFAOYSA-N 1 2 575.134 5.873 50 0 KKAALO O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000103013979 555208136 /nfs/dbraw/zinc/20/81/36/555208136.db2.gz IZDXSLURKYUOLW-UHFFFAOYSA-N 1 2 575.134 5.873 50 0 KKAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026960 555216715 /nfs/dbraw/zinc/21/67/15/555216715.db2.gz VIIVUDBQGSEZPZ-RUZDIDTESA-N 1 2 591.454 6.416 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cccc(C(=O)OC)c3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000103030191 555218652 /nfs/dbraw/zinc/21/86/52/555218652.db2.gz FRLDISFIGKGDAW-MUUNZHRXSA-N 1 2 580.081 5.329 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033219 555220827 /nfs/dbraw/zinc/22/08/27/555220827.db2.gz NIROUHMWKXACJA-AREMUKBSSA-N 1 2 569.045 5.632 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc2)c1 ZINC000103033130 555220843 /nfs/dbraw/zinc/22/08/43/555220843.db2.gz PYQSXVUWXWSKEF-VWLOTQADSA-N 1 2 569.045 5.632 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000103041340 555225256 /nfs/dbraw/zinc/22/52/56/555225256.db2.gz GYEGSRNZEWCNHX-RCRUUEGKSA-N 1 2 549.712 5.387 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000103041340 555225258 /nfs/dbraw/zinc/22/52/58/555225258.db2.gz GYEGSRNZEWCNHX-RCRUUEGKSA-N 1 2 549.712 5.387 50 0 KKAALO O=C(Nc1ccc(F)c(F)c1F)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103044855 555227666 /nfs/dbraw/zinc/22/76/66/555227666.db2.gz HZEGPLKKQDBNCX-VWLOTQADSA-N 1 2 537.504 6.078 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045759 555227959 /nfs/dbraw/zinc/22/79/59/555227959.db2.gz LOFDEMHRTMZXOR-AREMUKBSSA-N 1 2 549.092 6.057 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103045807 555228121 /nfs/dbraw/zinc/22/81/21/555228121.db2.gz GHRDXGGMLTUEJD-SANMLTNESA-N 1 2 553.046 5.932 50 0 KKAALO CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)c1 ZINC000103046247 555228347 /nfs/dbraw/zinc/22/83/47/555228347.db2.gz JKEPIQVSHPXYIT-UHFFFAOYSA-N 1 2 597.785 5.676 50 0 KKAALO CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000103046247 555228351 /nfs/dbraw/zinc/22/83/51/555228351.db2.gz JKEPIQVSHPXYIT-UHFFFAOYSA-N 1 2 597.785 5.676 50 0 KKAALO O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000103048884 555230967 /nfs/dbraw/zinc/23/09/67/555230967.db2.gz RENNAGBHMGXZDV-UHFFFAOYSA-N 1 2 554.716 5.610 50 0 KKAALO O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000103048884 555230970 /nfs/dbraw/zinc/23/09/70/555230970.db2.gz RENNAGBHMGXZDV-UHFFFAOYSA-N 1 2 554.716 5.610 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103078643 555257263 /nfs/dbraw/zinc/25/72/63/555257263.db2.gz MTMCMKRYMIQLIE-RUZDIDTESA-N 1 2 573.464 6.125 50 0 KKAALO O=S(=O)(c1cc(F)ccc1F)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103080045 555258641 /nfs/dbraw/zinc/25/86/41/555258641.db2.gz WUXLEXFWUCEZKI-VWLOTQADSA-N 1 2 540.554 5.096 50 0 KKAALO O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103085220 555263809 /nfs/dbraw/zinc/26/38/09/555263809.db2.gz NBRYRNONUHVQAY-UHFFFAOYSA-N 1 2 589.463 6.005 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000103097618 555274764 /nfs/dbraw/zinc/27/47/64/555274764.db2.gz JZVYMNJOMYSCTQ-RUZDIDTESA-N 1 2 547.483 5.518 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000103097618 555274766 /nfs/dbraw/zinc/27/47/66/555274766.db2.gz JZVYMNJOMYSCTQ-RUZDIDTESA-N 1 2 547.483 5.518 50 0 KKAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100325 555277898 /nfs/dbraw/zinc/27/78/98/555277898.db2.gz MKPSQUDMRDKSPK-AREMUKBSSA-N 1 2 583.072 5.940 50 0 KKAALO O=C(c1ccc(Cl)nc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100430 555277940 /nfs/dbraw/zinc/27/79/40/555277940.db2.gz AQILZBZYASSJTJ-QHCPKHFHSA-N 1 2 538.397 6.123 50 0 KKAALO O=C(c1ccc(Cl)nc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100432 555277992 /nfs/dbraw/zinc/27/79/92/555277992.db2.gz AQILZBZYASSJTJ-HSZRJFAPSA-N 1 2 538.397 6.123 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103105592 555282709 /nfs/dbraw/zinc/28/27/09/555282709.db2.gz KTOBXLHXHQPDFI-SANMLTNESA-N 1 2 528.983 5.121 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103112011 555285764 /nfs/dbraw/zinc/28/57/64/555285764.db2.gz SRJPCFOQLPJNNU-HHHXNRCGSA-N 1 2 557.474 5.261 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c2ccc(Cl)cc2)cc1 ZINC000103125215 555293448 /nfs/dbraw/zinc/29/34/48/555293448.db2.gz HMPNBJZGBVJIOQ-HHHXNRCGSA-N 1 2 566.054 5.021 50 0 KKAALO O=S(=O)(c1c(F)cccc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103125337 555293509 /nfs/dbraw/zinc/29/35/09/555293509.db2.gz ARUGNANBQLZWCU-XMMPIXPASA-N 1 2 574.999 5.901 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)c1ccccc1 ZINC000103145378 555312913 /nfs/dbraw/zinc/31/29/13/555312913.db2.gz PJEXBORPMCXGHD-YDYOMFKCSA-N 1 2 507.703 7.383 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccccc5F)CC4)cc(CC)[nH+]3)c2)C1 ZINC000103175768 555327165 /nfs/dbraw/zinc/32/71/65/555327165.db2.gz PTPOVXXADMPOPW-RUZDIDTESA-N 1 2 591.753 5.212 50 0 KKAALO O=C(NCCc1ccccn1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000103209068 555339394 /nfs/dbraw/zinc/33/93/94/555339394.db2.gz AYLQGXRKLKPYJD-UHFFFAOYSA-N 1 2 547.581 5.787 50 0 KKAALO O=C(NCCc1ccccn1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000103209068 555339400 /nfs/dbraw/zinc/33/94/00/555339400.db2.gz AYLQGXRKLKPYJD-UHFFFAOYSA-N 1 2 547.581 5.787 50 0 KKAALO O=C(NCc1ccncc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000103238460 555342812 /nfs/dbraw/zinc/34/28/12/555342812.db2.gz FHNMRYPVOPFLQH-UHFFFAOYSA-N 1 2 557.654 6.518 50 0 KKAALO O=C(NCc1ccncc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000103238460 555342817 /nfs/dbraw/zinc/34/28/17/555342817.db2.gz FHNMRYPVOPFLQH-UHFFFAOYSA-N 1 2 557.654 6.518 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)cc1 ZINC000103252293 555344525 /nfs/dbraw/zinc/34/45/25/555344525.db2.gz XFINUFCKYDDTJF-UHFFFAOYSA-N 1 2 600.550 7.642 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103259702 555346287 /nfs/dbraw/zinc/34/62/87/555346287.db2.gz JQNXOWYLSSLTCN-UHFFFAOYSA-N 1 2 544.699 6.146 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000103372259 555367335 /nfs/dbraw/zinc/36/73/35/555367335.db2.gz HGSHIXXJJQDHIL-UHFFFAOYSA-N 1 2 551.090 6.353 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103372961 555368045 /nfs/dbraw/zinc/36/80/45/555368045.db2.gz LOFLMNPBIFOFBY-LBNVMWSVSA-N 1 2 543.111 6.171 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 ZINC000103392193 555376297 /nfs/dbraw/zinc/37/62/97/555376297.db2.gz BFGLSLXJRZHRTQ-UHFFFAOYSA-N 1 2 602.632 6.722 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103391854 555376319 /nfs/dbraw/zinc/37/63/19/555376319.db2.gz KUMBENRKQKYPTR-UHFFFAOYSA-N 1 2 598.669 6.857 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103396487 555382121 /nfs/dbraw/zinc/38/21/21/555382121.db2.gz LNWYQUXYCDQILX-UHFFFAOYSA-N 1 2 613.208 7.351 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398236 555384592 /nfs/dbraw/zinc/38/45/92/555384592.db2.gz URYFYOPLQOEOPU-UHFFFAOYSA-N 1 2 540.589 6.645 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)n3c2)c1 ZINC000103398436 555385050 /nfs/dbraw/zinc/38/50/50/555385050.db2.gz PDXDCBHXXGZKDK-UHFFFAOYSA-N 1 2 604.698 6.810 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103398463 555385311 /nfs/dbraw/zinc/38/53/11/555385311.db2.gz HLZCQZZUANMLHF-UHFFFAOYSA-N 1 2 554.691 5.931 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103403355 555389363 /nfs/dbraw/zinc/38/93/63/555389363.db2.gz NHYBTLAVPONPSB-CUBQBAPOSA-N 1 2 594.653 6.676 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103403354 555389405 /nfs/dbraw/zinc/38/94/05/555389405.db2.gz NHYBTLAVPONPSB-RBJSKKJNSA-N 1 2 594.653 6.676 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000103404771 555390973 /nfs/dbraw/zinc/39/09/73/555390973.db2.gz RDSPXIXECNIHBW-UHFFFAOYSA-N 1 2 551.090 6.678 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)[C@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103408731 555394717 /nfs/dbraw/zinc/39/47/17/555394717.db2.gz WFQPQHJGAINGQK-LITSAYRRSA-N 1 2 587.164 6.570 50 0 KKAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103410704 555396591 /nfs/dbraw/zinc/39/65/91/555396591.db2.gz UHUJJFCZEWXOSK-UHFFFAOYSA-N 1 2 594.634 6.333 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103418816 555398614 /nfs/dbraw/zinc/39/86/14/555398614.db2.gz LJWDBVWIHKDSDS-UHFFFAOYSA-N 1 2 552.700 5.574 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)c1 ZINC000103418862 555398747 /nfs/dbraw/zinc/39/87/47/555398747.db2.gz VJFGQWDUWJBOQN-UHFFFAOYSA-N 1 2 548.662 6.473 50 0 KKAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OCc1ccccc1 ZINC000103419285 555399701 /nfs/dbraw/zinc/39/97/01/555399701.db2.gz PLNDFMYELSWLMO-UMSFTDKQSA-N 1 2 617.790 6.556 50 0 KKAALO COc1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1 ZINC000103420771 555401383 /nfs/dbraw/zinc/40/13/83/555401383.db2.gz GWAKPNVOQXRRNX-XIFFEERXSA-N 1 2 603.763 6.248 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000103428624 555411376 /nfs/dbraw/zinc/41/13/76/555411376.db2.gz NUPQJXSOTOXFKQ-UHFFFAOYSA-N 1 2 570.690 5.631 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1)N1CCCCC1 ZINC000103432072 555413871 /nfs/dbraw/zinc/41/38/71/555413871.db2.gz KRZJATHHDMFABS-UHFFFAOYSA-N 1 2 615.843 8.573 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1)N1CCCCC1 ZINC000103432072 555413874 /nfs/dbraw/zinc/41/38/74/555413874.db2.gz KRZJATHHDMFABS-UHFFFAOYSA-N 1 2 615.843 8.573 50 0 KKAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103434700 555417112 /nfs/dbraw/zinc/41/71/12/555417112.db2.gz OXLLYMVBNDQPJQ-UHFFFAOYSA-N 1 2 566.727 5.800 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103522918 555427331 /nfs/dbraw/zinc/42/73/31/555427331.db2.gz DTXLLFCDICIPLB-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103522918 555427334 /nfs/dbraw/zinc/42/73/34/555427334.db2.gz DTXLLFCDICIPLB-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000103532802 555433216 /nfs/dbraw/zinc/43/32/16/555433216.db2.gz VUXCVIFVOBXIQC-PTRUDAKASA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000103532802 555433219 /nfs/dbraw/zinc/43/32/19/555433219.db2.gz VUXCVIFVOBXIQC-PTRUDAKASA-N 1 2 552.845 5.661 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000103533907 555433969 /nfs/dbraw/zinc/43/39/69/555433969.db2.gz OMPBQKVPXHDZAL-JTVNFJCOSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000103533907 555433975 /nfs/dbraw/zinc/43/39/75/555433975.db2.gz OMPBQKVPXHDZAL-JTVNFJCOSA-N 1 2 566.872 5.970 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103534878 555434807 /nfs/dbraw/zinc/43/48/07/555434807.db2.gz QTWUYFYGPMEWTJ-KCQQKVKYSA-N 1 2 558.609 6.206 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103534878 555434809 /nfs/dbraw/zinc/43/48/09/555434809.db2.gz QTWUYFYGPMEWTJ-KCQQKVKYSA-N 1 2 558.609 6.206 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000103536980 555436386 /nfs/dbraw/zinc/43/63/86/555436386.db2.gz VUIKFZDLADUMFA-WGTZDZHJSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000103536980 555436391 /nfs/dbraw/zinc/43/63/91/555436391.db2.gz VUIKFZDLADUMFA-WGTZDZHJSA-N 1 2 566.872 5.970 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103538239 555437051 /nfs/dbraw/zinc/43/70/51/555437051.db2.gz CMEIZLIFTLDCFX-KHLUAOTOSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103538239 555437053 /nfs/dbraw/zinc/43/70/53/555437053.db2.gz CMEIZLIFTLDCFX-KHLUAOTOSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1Br ZINC000103544727 555439994 /nfs/dbraw/zinc/43/99/94/555439994.db2.gz GLCDHFYSOJXWLM-FVYOSNSJSA-N 1 2 605.488 6.439 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1Br ZINC000103544727 555439998 /nfs/dbraw/zinc/43/99/98/555439998.db2.gz GLCDHFYSOJXWLM-FVYOSNSJSA-N 1 2 605.488 6.439 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4cccc5ccccc54)sc3c2)CC1 ZINC000103777072 555475771 /nfs/dbraw/zinc/47/57/71/555475771.db2.gz QWOWRIYWAPIACG-UHFFFAOYSA-N 1 2 552.725 6.382 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287995 571361552 /nfs/dbraw/zinc/36/15/52/571361552.db2.gz XOKGYGURRAUQBS-HATVSKDLSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287995 571361553 /nfs/dbraw/zinc/36/15/53/571361553.db2.gz XOKGYGURRAUQBS-HATVSKDLSA-N 1 2 589.091 7.111 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103527992 571361738 /nfs/dbraw/zinc/36/17/38/571361738.db2.gz DEEGGLHMMXTTDS-CYPQMOBWSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103527992 571361739 /nfs/dbraw/zinc/36/17/39/571361739.db2.gz DEEGGLHMMXTTDS-CYPQMOBWSA-N 1 2 584.672 6.464 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1OC ZINC000103529011 571361758 /nfs/dbraw/zinc/36/17/58/571361758.db2.gz SUJODGZTLOJDDP-KHLUAOTOSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1OC ZINC000103529011 571361759 /nfs/dbraw/zinc/36/17/59/571361759.db2.gz SUJODGZTLOJDDP-KHLUAOTOSA-N 1 2 557.606 5.081 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000105060116 571390503 /nfs/dbraw/zinc/39/05/03/571390503.db2.gz CZAFBVXKXFTONJ-WGDIFIGCSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000105060116 571390504 /nfs/dbraw/zinc/39/05/04/571390504.db2.gz CZAFBVXKXFTONJ-WGDIFIGCSA-N 1 2 546.495 5.515 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(C(F)(F)F)c1)NCC[NH+]1CCOCC1 ZINC000108822652 571426713 /nfs/dbraw/zinc/42/67/13/571426713.db2.gz BJXYBBQWISGTAA-MHZLTWQESA-N 1 2 553.600 5.818 50 0 KKAALO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@@H]32)C1 ZINC000118915770 571444028 /nfs/dbraw/zinc/44/40/28/571444028.db2.gz KAGXMVQQPAECLR-WRJVASQASA-N 1 2 548.768 7.264 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c([C@@H](C)[N@@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150391948 571474228 /nfs/dbraw/zinc/47/42/28/571474228.db2.gz LVLMETMKVIETEQ-JOCHJYFZSA-N 1 2 757.935 6.156 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c([C@@H](C)[N@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150391948 571474230 /nfs/dbraw/zinc/47/42/30/571474230.db2.gz LVLMETMKVIETEQ-JOCHJYFZSA-N 1 2 757.935 6.156 50 0 KKAALO COc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150423469 571488787 /nfs/dbraw/zinc/48/87/87/571488787.db2.gz TVXSYSDQSGAHFR-UHFFFAOYSA-N 1 2 708.103 7.814 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2c(I)cc(I)cc2I)n1-c1ccc(F)cc1)[NH+](C)C ZINC000150469139 571508648 /nfs/dbraw/zinc/50/86/48/571508648.db2.gz RDTLMFXFMRLLTA-LLVKDONJSA-N 1 2 777.183 5.574 50 0 KKAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000150476391 571510831 /nfs/dbraw/zinc/51/08/31/571510831.db2.gz ACLVBVKSLPSJJM-SANMLTNESA-N 1 2 652.928 8.345 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@@H](C)CCc3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495997 571517938 /nfs/dbraw/zinc/51/79/38/571517938.db2.gz HGOFOVCSIORBJS-LJAQVGFWSA-N 1 2 649.857 7.735 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@@H](C)CCc3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495997 571517940 /nfs/dbraw/zinc/51/79/40/571517940.db2.gz HGOFOVCSIORBJS-LJAQVGFWSA-N 1 2 649.857 7.735 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000150632299 571524151 /nfs/dbraw/zinc/52/41/51/571524151.db2.gz IRJSNBWLCLSUHT-AFVNQMBASA-N 1 2 665.540 6.457 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000150632299 571524152 /nfs/dbraw/zinc/52/41/52/571524152.db2.gz IRJSNBWLCLSUHT-AFVNQMBASA-N 1 2 665.540 6.457 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000225218559 571659047 /nfs/dbraw/zinc/65/90/47/571659047.db2.gz XHQKDOQCUSFTIT-CSBHBGLHSA-N 1 2 595.482 6.842 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000225218559 571659048 /nfs/dbraw/zinc/65/90/48/571659048.db2.gz XHQKDOQCUSFTIT-CSBHBGLHSA-N 1 2 595.482 6.842 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4[nH]c(C(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263586104 572122213 /nfs/dbraw/zinc/12/22/13/572122213.db2.gz QDTTXGCXZGCQJL-YZNIXAGQSA-N 1 2 655.796 6.328 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229606784 572155691 /nfs/dbraw/zinc/15/56/91/572155691.db2.gz TWCBHMWSSWIGMU-URURZURFSA-N 1 2 589.091 7.109 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229606784 572155695 /nfs/dbraw/zinc/15/56/95/572155695.db2.gz TWCBHMWSSWIGMU-URURZURFSA-N 1 2 589.091 7.109 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000229616726 572156936 /nfs/dbraw/zinc/15/69/36/572156936.db2.gz SJGOZCKXYPTXHE-CPJIJYJCSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000229616726 572156940 /nfs/dbraw/zinc/15/69/40/572156940.db2.gz SJGOZCKXYPTXHE-CPJIJYJCSA-N 1 2 591.063 6.339 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229810873 572160219 /nfs/dbraw/zinc/16/02/19/572160219.db2.gz HDRFRGPJLXUDNG-CSBHBGLHSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229810873 572160223 /nfs/dbraw/zinc/16/02/23/572160223.db2.gz HDRFRGPJLXUDNG-CSBHBGLHSA-N 1 2 544.582 5.674 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000230020022 572179184 /nfs/dbraw/zinc/17/91/84/572179184.db2.gz YCCPIQFTOOLLBA-NCZAXEGCSA-N 1 2 532.427 5.316 50 0 KKAALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000230020022 572179187 /nfs/dbraw/zinc/17/91/87/572179187.db2.gz YCCPIQFTOOLLBA-NCZAXEGCSA-N 1 2 532.427 5.316 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000230074938 572182563 /nfs/dbraw/zinc/18/25/63/572182563.db2.gz WIHWLQRNPNFJCA-YCAMKHIRSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000230074938 572182566 /nfs/dbraw/zinc/18/25/66/572182566.db2.gz WIHWLQRNPNFJCA-YCAMKHIRSA-N 1 2 537.925 5.513 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230076654 572182747 /nfs/dbraw/zinc/18/27/47/572182747.db2.gz DXAUVHYAJYZVOU-NSOVKSMOSA-N 1 2 503.712 6.026 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230076654 572182752 /nfs/dbraw/zinc/18/27/52/572182752.db2.gz DXAUVHYAJYZVOU-NSOVKSMOSA-N 1 2 503.712 6.026 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245247195 572220342 /nfs/dbraw/zinc/22/03/42/572220342.db2.gz RHUJKEVBYIBCED-LWSSLDFYSA-N 1 2 571.477 5.878 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245247195 572220343 /nfs/dbraw/zinc/22/03/43/572220343.db2.gz RHUJKEVBYIBCED-LWSSLDFYSA-N 1 2 571.477 5.878 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@H]4C)cc(CC)[nH+]3)c2)C1 ZINC000245329266 572235678 /nfs/dbraw/zinc/23/56/78/572235678.db2.gz SAWYASCANKUZCQ-OFNKIYASSA-N 1 2 510.704 5.125 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247702101 572243384 /nfs/dbraw/zinc/24/33/84/572243384.db2.gz APGPFMWEWCRIEW-LWSSLDFYSA-N 1 2 504.373 5.148 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247702101 572243385 /nfs/dbraw/zinc/24/33/85/572243385.db2.gz APGPFMWEWCRIEW-LWSSLDFYSA-N 1 2 504.373 5.148 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247899605 572248979 /nfs/dbraw/zinc/24/89/79/572248979.db2.gz FCBSZUIEBFRWOV-ZGFYEYRMSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247899605 572248980 /nfs/dbraw/zinc/24/89/80/572248980.db2.gz FCBSZUIEBFRWOV-ZGFYEYRMSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247922412 572249687 /nfs/dbraw/zinc/24/96/87/572249687.db2.gz OWJRQVYHNYBVOR-CIMREMBQSA-N 1 2 665.540 6.457 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247922412 572249689 /nfs/dbraw/zinc/24/96/89/572249689.db2.gz OWJRQVYHNYBVOR-CIMREMBQSA-N 1 2 665.540 6.457 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000247932026 572249964 /nfs/dbraw/zinc/24/99/64/572249964.db2.gz SJGOZCKXYPTXHE-ACZXLBTNSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000247932026 572249967 /nfs/dbraw/zinc/24/99/67/572249967.db2.gz SJGOZCKXYPTXHE-ACZXLBTNSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000247943648 572250230 /nfs/dbraw/zinc/25/02/30/572250230.db2.gz YDZOTJGZNGXXPI-JXFTZBDYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000247943648 572250233 /nfs/dbraw/zinc/25/02/33/572250233.db2.gz YDZOTJGZNGXXPI-JXFTZBDYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248120469 572254116 /nfs/dbraw/zinc/25/41/16/572254116.db2.gz DTXLLFCDICIPLB-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248120469 572254117 /nfs/dbraw/zinc/25/41/17/572254117.db2.gz DTXLLFCDICIPLB-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248150827 572255645 /nfs/dbraw/zinc/25/56/45/572255645.db2.gz VYLWJTHGALUMKA-ACZXLBTNSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248150827 572255647 /nfs/dbraw/zinc/25/56/47/572255647.db2.gz VYLWJTHGALUMKA-ACZXLBTNSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000248155757 572255968 /nfs/dbraw/zinc/25/59/68/572255968.db2.gz YXXNPRGUKZSGPT-ACZXLBTNSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000248155757 572255969 /nfs/dbraw/zinc/25/59/69/572255969.db2.gz YXXNPRGUKZSGPT-ACZXLBTNSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc([C@H]([NH2+]Cc2ccccc2)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000252441271 572260902 /nfs/dbraw/zinc/26/09/02/572260902.db2.gz MTRCMXSXBNSWIM-ZPXJYNLDSA-N 1 2 583.794 9.632 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(c4[nH+]c5ccccc5n4C)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000252572042 572263682 /nfs/dbraw/zinc/26/36/82/572263682.db2.gz YVRDFDDUEZVNMT-GDLZYMKVSA-N 1 2 696.849 5.071 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373355 572282112 /nfs/dbraw/zinc/28/21/12/572282112.db2.gz INUYKDTWZDTVGN-MXMCVKMKSA-N 1 2 572.636 6.596 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373355 572282113 /nfs/dbraw/zinc/28/21/13/572282113.db2.gz INUYKDTWZDTVGN-MXMCVKMKSA-N 1 2 572.636 6.596 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000253486932 572290149 /nfs/dbraw/zinc/29/01/49/572290149.db2.gz BDZOTNDYNXSUND-XAZDILKDSA-N 1 2 561.037 6.188 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000253486932 572290150 /nfs/dbraw/zinc/29/01/50/572290150.db2.gz BDZOTNDYNXSUND-XAZDILKDSA-N 1 2 561.037 6.188 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253487219 572290344 /nfs/dbraw/zinc/29/03/44/572290344.db2.gz GVRBTXXOBMXJLS-ZGFYEYRMSA-N 1 2 623.492 6.900 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253487219 572290345 /nfs/dbraw/zinc/29/03/45/572290345.db2.gz GVRBTXXOBMXJLS-ZGFYEYRMSA-N 1 2 623.492 6.900 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253487489 572290608 /nfs/dbraw/zinc/29/06/08/572290608.db2.gz LAKIGZOBKWYZKP-ACZXLBTNSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253487489 572290609 /nfs/dbraw/zinc/29/06/09/572290609.db2.gz LAKIGZOBKWYZKP-ACZXLBTNSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253488129 572291296 /nfs/dbraw/zinc/29/12/96/572291296.db2.gz XSWDFWVEFIXRBE-ACZXLBTNSA-N 1 2 633.498 6.356 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253488129 572291297 /nfs/dbraw/zinc/29/12/97/572291297.db2.gz XSWDFWVEFIXRBE-ACZXLBTNSA-N 1 2 633.498 6.356 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000253488187 572291415 /nfs/dbraw/zinc/29/14/15/572291415.db2.gz ZAFCZRLDWUVGHW-ZPULPCPSSA-N 1 2 598.655 5.992 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000253488187 572291416 /nfs/dbraw/zinc/29/14/16/572291416.db2.gz ZAFCZRLDWUVGHW-ZPULPCPSSA-N 1 2 598.655 5.992 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000253488207 572291466 /nfs/dbraw/zinc/29/14/66/572291466.db2.gz ZNIIHSNEHDTJTD-JWXXLELASA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000253488207 572291467 /nfs/dbraw/zinc/29/14/67/572291467.db2.gz ZNIIHSNEHDTJTD-JWXXLELASA-N 1 2 614.654 5.611 50 0 KKAALO CC1(C)C=C(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2cccc3c2N1C(=O)C3=O ZINC000253495631 572291654 /nfs/dbraw/zinc/29/16/54/572291654.db2.gz LKKHXFUJFXJQQQ-UHFFFAOYSA-N 1 2 513.588 5.077 50 0 KKAALO CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C[C@@H](OC(C)=O)CC[C@]23C)[C@H]2CC[C@@H]([C@H](C)CCc3[nH]c4ccccc4[nH+]3)[C@@]21C ZINC000253532406 572299131 /nfs/dbraw/zinc/29/91/31/572299131.db2.gz KAGXMVQQPAECLR-DIEMIQJOSA-N 1 2 548.768 7.264 50 0 KKAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000254704907 572303326 /nfs/dbraw/zinc/30/33/26/572303326.db2.gz YVQOYMBTESRJIB-CVOHKKHRSA-N 1 2 538.642 7.480 50 0 KKAALO COC(=O)c1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)cc1 ZINC000100907716 1069766991 /nfs/dbraw/zinc/76/69/91/1069766991.db2.gz DOULBEOCTZSYMD-QHCPKHFHSA-N 1 2 576.999 6.160 50 0 KKAALO COC(=O)c1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)cc1 ZINC000100907716 1069767001 /nfs/dbraw/zinc/76/70/01/1069767001.db2.gz DOULBEOCTZSYMD-QHCPKHFHSA-N 1 2 576.999 6.160 50 0 KKAALO CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000409414802 1069812232 /nfs/dbraw/zinc/81/22/32/1069812232.db2.gz ORCSDDXRZCRAIF-OLSNNEAQSA-N 1 2 627.742 5.513 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000247744046 1069817096 /nfs/dbraw/zinc/81/70/96/1069817096.db2.gz PNUXIBNCEKCHLP-TZFHJCGVSA-N 1 2 624.922 6.840 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000247744046 1069817119 /nfs/dbraw/zinc/81/71/19/1069817119.db2.gz PNUXIBNCEKCHLP-TZFHJCGVSA-N 1 2 624.922 6.840 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248115372 1069849361 /nfs/dbraw/zinc/84/93/61/1069849361.db2.gz ATNJGEIPAHIXSH-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248115372 1069849382 /nfs/dbraw/zinc/84/93/82/1069849382.db2.gz ATNJGEIPAHIXSH-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248244348 1069850467 /nfs/dbraw/zinc/85/04/67/1069850467.db2.gz GEHKWNZHBVKLTB-JQLWZVHWSA-N 1 2 536.628 5.418 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248244348 1069850494 /nfs/dbraw/zinc/85/04/94/1069850494.db2.gz GEHKWNZHBVKLTB-JQLWZVHWSA-N 1 2 536.628 5.418 50 0 KKAALO COCc1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)o1 ZINC000102658015 1069861078 /nfs/dbraw/zinc/86/10/78/1069861078.db2.gz ISWQEMJGPWYIEA-OAQYLSRUSA-N 1 2 552.977 6.113 50 0 KKAALO COCc1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)o1 ZINC000102658015 1069861098 /nfs/dbraw/zinc/86/10/98/1069861098.db2.gz ISWQEMJGPWYIEA-OAQYLSRUSA-N 1 2 552.977 6.113 50 0 KKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1 ZINC000102681786 1069862510 /nfs/dbraw/zinc/86/25/10/1069862510.db2.gz HXHGHUVASRLHEV-CCEZHUSRSA-N 1 2 543.067 6.105 50 0 KKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1 ZINC000102681786 1069862532 /nfs/dbraw/zinc/86/25/32/1069862532.db2.gz HXHGHUVASRLHEV-CCEZHUSRSA-N 1 2 543.067 6.105 50 0 KKAALO Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000001764443 1069862903 /nfs/dbraw/zinc/86/29/03/1069862903.db2.gz MPYFFYWDNVIDKA-JJIBRWJFSA-N 1 2 533.426 5.191 50 0 KKAALO CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000409414799 1070928712 /nfs/dbraw/zinc/92/87/12/1070928712.db2.gz ORCSDDXRZCRAIF-KNYDZBPLSA-N 1 2 627.742 5.513 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253486852 1071227554 /nfs/dbraw/zinc/22/75/54/1071227554.db2.gz AFQLCWMWVKJBCF-LUIYPFIDSA-N 1 2 560.631 5.655 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253486852 1071227561 /nfs/dbraw/zinc/22/75/61/1071227561.db2.gz AFQLCWMWVKJBCF-LUIYPFIDSA-N 1 2 560.631 5.655 50 0 KKAALO N#CC1=C(S)N[C@](O)(c2ccccc2)[C@H]([n+]2ccc3ccccc3c2)[C@@H]1c1ccc(Br)cc1 ZINC000036020196 1071255941 /nfs/dbraw/zinc/25/59/41/1071255941.db2.gz JHNMEQVTHLWGNP-SLQPCKNISA-O 1 2 515.456 5.328 50 0 KKAALO O=C(NN=Cc1ccc(-n2cc[nH+]c2)cc1)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000254623220 1072868099 /nfs/dbraw/zinc/86/80/99/1072868099.db2.gz JCRRRRZZOIHVAK-UHFFFAOYSA-N 1 2 602.091 5.820 50 0 KKAALO Clc1ccc(Oc2ccc(Nc3cc[nH+]c4ccc(Br)cc34)cc2Cl)c2ccccc12 ZINC000001953242 551735417 /nfs/dbraw/zinc/73/54/17/551735417.db2.gz IJHAUSBPVGGBGQ-UHFFFAOYSA-N 1 2 510.218 8.993 50 0 KKAALO Cc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(Br)c1 ZINC000002663337 552150766 /nfs/dbraw/zinc/15/07/66/552150766.db2.gz YPBYKWLPMZFQNY-CYBMUJFWSA-N 1 2 571.314 5.593 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000002726073 552167139 /nfs/dbraw/zinc/16/71/39/552167139.db2.gz PFWGPCOXTZQJOA-AWEZNQCLSA-N 1 2 509.985 5.616 50 0 KKAALO CCc1ccc(NC(=O)[C@@H](CC)Sc2nc3ccccc3c3nc(CCn4c(C)[nH+]c5ccccc54)nn32)cc1 ZINC000002969607 552243090 /nfs/dbraw/zinc/24/30/90/552243090.db2.gz NGAXMFOFVWPYBL-HHHXNRCGSA-N 1 2 549.704 6.250 50 0 KKAALO COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1O ZINC000003289903 552339735 /nfs/dbraw/zinc/33/97/35/552339735.db2.gz RWCWMFXDQWWLDF-PMERELPUSA-N 1 2 513.601 6.512 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)cc3n2)cc1 ZINC000004122956 552441676 /nfs/dbraw/zinc/44/16/76/552441676.db2.gz FOTVCHTYSDKYPI-UHFFFAOYSA-N 1 2 537.487 5.464 50 0 KKAALO Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5C[C@H](C)C[C@H](C)C5)cc(C)c4c3)C[C@H]2C)cc1 ZINC000004788297 552482927 /nfs/dbraw/zinc/48/29/27/552482927.db2.gz IZBPIFGXLDPJGZ-RMTZWNOUSA-N 1 2 541.740 5.790 50 0 KKAALO CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000006166894 552557531 /nfs/dbraw/zinc/55/75/31/552557531.db2.gz HSLPYNKJGRMTIN-UHFFFAOYSA-N 1 2 609.641 8.133 50 0 KKAALO O=C(C[NH+]1CCC(=C(c2ccccc2)c2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000008385611 552991064 /nfs/dbraw/zinc/99/10/64/552991064.db2.gz MMKDNYBCVURXIA-UUWRZZSWSA-N 1 2 516.710 7.096 50 0 KKAALO CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc([NH+](CC)CC)cc1 ZINC000008442848 553044680 /nfs/dbraw/zinc/04/46/80/553044680.db2.gz LYPDJOJQJQVDGP-MHZLTWQESA-N 1 2 521.017 5.817 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3cccc(C)c3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000008595419 553088962 /nfs/dbraw/zinc/08/89/62/553088962.db2.gz MJXIRSADUMYCND-UHFFFAOYSA-N 1 2 567.675 5.235 50 0 KKAALO CCOc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21 ZINC000008595421 553088978 /nfs/dbraw/zinc/08/89/78/553088978.db2.gz ZDQXRFOIIJEWJO-UHFFFAOYSA-N 1 2 597.701 5.325 50 0 KKAALO CC[N@H+](CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1cccc(C)c1 ZINC000008813394 553150852 /nfs/dbraw/zinc/15/08/52/553150852.db2.gz ZYUZMNQPJWEKJQ-UHFFFAOYSA-N 1 2 513.748 5.038 50 0 KKAALO CC[N@@H+](CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1cccc(C)c1 ZINC000008813394 553150856 /nfs/dbraw/zinc/15/08/56/553150856.db2.gz ZYUZMNQPJWEKJQ-UHFFFAOYSA-N 1 2 513.748 5.038 50 0 KKAALO COc1ccc(NC(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1 ZINC000008964805 553194780 /nfs/dbraw/zinc/19/47/80/553194780.db2.gz ABRFDVUJFVHWHD-UHFFFAOYSA-N 1 2 503.555 5.513 50 0 biogenic KKAALO Brc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2Cc2ccccc2)cc1 ZINC000009019560 553201023 /nfs/dbraw/zinc/20/10/23/553201023.db2.gz ALTLSJYFPBKCMW-UHFFFAOYSA-N 1 2 504.431 7.948 50 0 KKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3cc(-c4cccs4)nc4ccccc43)cc12 ZINC000009152172 553214021 /nfs/dbraw/zinc/21/40/21/553214021.db2.gz XOMPIQCUNMTILT-UHFFFAOYSA-N 1 2 521.045 8.469 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407082 553256387 /nfs/dbraw/zinc/25/63/87/553256387.db2.gz JHBLSFHMAUIYSC-RRPNLBNLSA-N 1 2 505.684 5.016 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407082 553256390 /nfs/dbraw/zinc/25/63/90/553256390.db2.gz JHBLSFHMAUIYSC-RRPNLBNLSA-N 1 2 505.684 5.016 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@H](C)C3)cc(C)c2c1 ZINC000009598367 553284485 /nfs/dbraw/zinc/28/44/85/553284485.db2.gz PNTKJWHBJLGGLU-HDICACEKSA-N 1 2 509.050 6.045 50 0 KKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1cc(Br)ccc1OC ZINC000009673688 553294539 /nfs/dbraw/zinc/29/45/39/553294539.db2.gz RJKRJEFHQXQLTE-XMMPIXPASA-N 1 2 519.399 5.744 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)c1cccc(C)c1 ZINC000009693910 553299094 /nfs/dbraw/zinc/29/90/94/553299094.db2.gz LCSBIFHNSPTZPK-UHFFFAOYSA-N 1 2 509.455 5.515 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)c1cccc(C)c1 ZINC000009693910 553299097 /nfs/dbraw/zinc/29/90/97/553299097.db2.gz LCSBIFHNSPTZPK-UHFFFAOYSA-N 1 2 509.455 5.515 50 0 KKAALO COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000009776254 553305378 /nfs/dbraw/zinc/30/53/78/553305378.db2.gz ROKARSMTKHHIHX-XZWHSSHBSA-N 1 2 524.665 5.052 50 0 KKAALO C[C@@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000009891909 553314564 /nfs/dbraw/zinc/31/45/64/553314564.db2.gz HBBDJSRKEQVKKR-JOCHJYFZSA-N 1 2 523.662 5.467 50 0 KKAALO Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000010013222 553325828 /nfs/dbraw/zinc/32/58/28/553325828.db2.gz QHILFRIMHSQKSE-UHFFFAOYSA-N 1 2 526.710 5.125 50 0 KKAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)C2)cc1 ZINC000012190230 553353610 /nfs/dbraw/zinc/35/36/10/553353610.db2.gz VVSMCOYCWBATGF-HSZRJFAPSA-N 1 2 512.654 5.598 50 0 KKAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)C2)cc1 ZINC000012190230 553353611 /nfs/dbraw/zinc/35/36/11/553353611.db2.gz VVSMCOYCWBATGF-HSZRJFAPSA-N 1 2 512.654 5.598 50 0 KKAALO CC[C@@H]1CCCC[N@@H+]1Cn1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n(-c2ccccc2)c1=S ZINC000012618812 553403125 /nfs/dbraw/zinc/40/31/25/553403125.db2.gz SJMGQIKCNIHTLH-JOCHJYFZSA-N 1 2 511.717 5.077 50 0 KKAALO CC[C@@H]1CCCC[N@H+]1Cn1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n(-c2ccccc2)c1=S ZINC000012618812 553403127 /nfs/dbraw/zinc/40/31/27/553403127.db2.gz SJMGQIKCNIHTLH-JOCHJYFZSA-N 1 2 511.717 5.077 50 0 KKAALO COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)c3ccccc3n2)cc1 ZINC000012624556 553404666 /nfs/dbraw/zinc/40/46/66/553404666.db2.gz QQUHWNAFNAQTOQ-UHFFFAOYSA-N 1 2 506.631 6.178 50 0 KKAALO COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)c3ccccc3n2)cc1 ZINC000012624556 553404667 /nfs/dbraw/zinc/40/46/67/553404667.db2.gz QQUHWNAFNAQTOQ-UHFFFAOYSA-N 1 2 506.631 6.178 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)CCOc1ccccc1 ZINC000012630759 553405448 /nfs/dbraw/zinc/40/54/48/553405448.db2.gz RHFFPKUMDIFOBP-HHHXNRCGSA-N 1 2 514.647 6.282 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)CCOc1ccccc1 ZINC000012630759 553405452 /nfs/dbraw/zinc/40/54/52/553405452.db2.gz RHFFPKUMDIFOBP-HHHXNRCGSA-N 1 2 514.647 6.282 50 0 KKAALO S=C(NCC[NH+]1CCN(C(=S)Nc2cc(Cl)cc(Cl)c2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000012955922 553429537 /nfs/dbraw/zinc/42/95/37/553429537.db2.gz AFVYUGFIJAGRDX-UHFFFAOYSA-N 1 2 537.369 5.601 50 0 KKAALO O=C(C[NH+]1CCN(c2ncnc3sc4c(c32)CCCC4)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000013149185 553456366 /nfs/dbraw/zinc/45/63/66/553456366.db2.gz XRXITDZHRVPOEN-UHFFFAOYSA-N 1 2 509.985 5.003 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013387862 553458964 /nfs/dbraw/zinc/45/89/64/553458964.db2.gz HZHPIIDXNIQFIP-WMZOPIPTSA-N 1 2 509.985 5.216 50 0 KKAALO O=C(c1ccccc1)[C@@H]1CN(Nc2ccccc2)C(c2ccccc2)=C(C[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000013510046 553467138 /nfs/dbraw/zinc/46/71/38/553467138.db2.gz ADWLHQQAIUTLHF-SAIUNTKASA-N 1 2 529.684 6.356 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)C34CC5CC(CC(C5)C3)C4)c2cc1OC ZINC000013540682 553469691 /nfs/dbraw/zinc/46/96/91/553469691.db2.gz PGZQNDLFJIJZQN-UHFFFAOYSA-N 1 2 516.638 6.015 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000014992699 553524130 /nfs/dbraw/zinc/52/41/30/553524130.db2.gz WILZRSOIKFMRLM-NOZRDPDXSA-N 1 2 507.059 5.048 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccccc3Cl)C2)cc1 ZINC000014992699 553524133 /nfs/dbraw/zinc/52/41/33/553524133.db2.gz WILZRSOIKFMRLM-NOZRDPDXSA-N 1 2 507.059 5.048 50 0 KKAALO COc1ccc(NC(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1OC ZINC000070673609 553603623 /nfs/dbraw/zinc/60/36/23/553603623.db2.gz YVJVZNCHZKXOHS-UHFFFAOYSA-N 1 2 533.581 5.521 50 0 biogenic KKAALO Cc1cc(-c2ccc(OCC(=O)N[C@H](C)c3cccs3)c(C[NH+]3CCOCC3)c2)c2ccccc2n1 ZINC000019606553 553615039 /nfs/dbraw/zinc/61/50/39/553615039.db2.gz SZZFTZVNMHGECY-OAQYLSRUSA-N 1 2 501.652 5.360 50 0 KKAALO O=C(c1cc2ccccc2o1)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000070701233 553621112 /nfs/dbraw/zinc/62/11/12/553621112.db2.gz GDSMCYYNSVCYKW-RRWMQESRSA-N 1 2 523.976 5.101 50 0 biogenic KKAALO O=C(c1cc2ccccc2o1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000070701233 553621116 /nfs/dbraw/zinc/62/11/16/553621116.db2.gz GDSMCYYNSVCYKW-RRWMQESRSA-N 1 2 523.976 5.101 50 0 biogenic KKAALO CC(=O)C1=NN(c2ccc(C)c(C)c2)[C@@H](c2c[nH]c3ccccc32)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019871666 553629155 /nfs/dbraw/zinc/62/91/55/553629155.db2.gz HSJZDOHLTRCJQL-HKBQPEDESA-N 1 2 507.638 5.545 50 0 KKAALO Cc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019912025 553633485 /nfs/dbraw/zinc/63/34/85/553633485.db2.gz YVDRZBHHHAJYDQ-UHFFFAOYSA-N 1 2 504.055 5.343 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2c(Cl)cccc2Cl)C[N@@H+](C)CC4)cc1 ZINC000020291091 553635335 /nfs/dbraw/zinc/63/53/35/553635335.db2.gz JHDJFJREGXRGOT-UHFFFAOYSA-N 1 2 518.491 6.043 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2c(Cl)cccc2Cl)C[N@H+](C)CC4)cc1 ZINC000020291091 553635337 /nfs/dbraw/zinc/63/53/37/553635337.db2.gz JHDJFJREGXRGOT-UHFFFAOYSA-N 1 2 518.491 6.043 50 0 KKAALO COc1cc2[nH+]ccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)c2cc1OC ZINC000071623881 553636181 /nfs/dbraw/zinc/63/61/81/553636181.db2.gz UXJDYCVBZLEFIC-UHFFFAOYSA-N 1 2 501.514 5.114 50 0 KKAALO CCn1c2nnc(SCc3ccc(F)cc3)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020310304 553637236 /nfs/dbraw/zinc/63/72/36/553637236.db2.gz UTVFELWFXGKYCD-UHFFFAOYSA-N 1 2 505.644 5.115 50 0 KKAALO CCn1c2nnc(SCc3ccc(F)cc3)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020310304 553637240 /nfs/dbraw/zinc/63/72/40/553637240.db2.gz UTVFELWFXGKYCD-UHFFFAOYSA-N 1 2 505.644 5.115 50 0 KKAALO COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)c(C(C)=O)c(C)n3-c2ccc(C)cc2)CC1 ZINC000020440035 553649146 /nfs/dbraw/zinc/64/91/46/553649146.db2.gz KTQLJAMIFCXEID-AREMUKBSSA-N 1 2 527.665 5.020 50 0 KKAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020462390 553656099 /nfs/dbraw/zinc/65/60/99/553656099.db2.gz PHRISWWKUGDKDL-LJAQVGFWSA-N 1 2 531.056 5.262 50 0 KKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1ccccc1OCC)CC(C)(C)O2 ZINC000020725655 553689939 /nfs/dbraw/zinc/68/99/39/553689939.db2.gz QNVZMSAKSXMGOQ-XMMPIXPASA-N 1 2 513.704 5.117 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888845 553690309 /nfs/dbraw/zinc/69/03/09/553690309.db2.gz HCLMCMNCIYCJHE-AHKZPQOWSA-N 1 2 788.952 6.101 50 0 biogenic KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888845 553690312 /nfs/dbraw/zinc/69/03/12/553690312.db2.gz HCLMCMNCIYCJHE-AHKZPQOWSA-N 1 2 788.952 6.101 50 0 biogenic KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3C)oc21 ZINC000020730130 553691491 /nfs/dbraw/zinc/69/14/91/553691491.db2.gz ATPIMGSGUUZEQI-IBGZPJMESA-N 1 2 502.080 5.886 50 0 KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)c(Cl)c3)oc21 ZINC000020730239 553691544 /nfs/dbraw/zinc/69/15/44/553691544.db2.gz UGZBWVTWOGJVMV-KRWDZBQOSA-N 1 2 506.430 6.066 50 0 KKAALO CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000095704539 553708954 /nfs/dbraw/zinc/70/89/54/553708954.db2.gz CJEYQNGDHCNFTC-UHFFFAOYSA-N 1 2 543.689 5.136 50 0 KKAALO CCN(CC)c1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c(C)c1 ZINC000021162856 553709011 /nfs/dbraw/zinc/70/90/11/553709011.db2.gz XUDBKIZYPLTOSM-UHFFFAOYSA-N 1 2 513.661 6.233 50 0 KKAALO Cn1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)s2)cc1C(F)(F)F ZINC000095739647 553711277 /nfs/dbraw/zinc/71/12/77/553711277.db2.gz RYNXUSZKEZDZEL-UHFFFAOYSA-N 1 2 544.624 5.244 50 0 KKAALO COc1ccc2occ([C@H]3c4c(C)nn(-c5ccccc5)c4[NH+]=C4N(Cc5ccccc5)c5ccccc5N43)c(=O)c2c1 ZINC000096021963 553718726 /nfs/dbraw/zinc/71/87/26/553718726.db2.gz WCGNFEPBBZCVFV-YTTGMZPUSA-N 1 2 565.633 6.913 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1Br ZINC000022023207 553722919 /nfs/dbraw/zinc/72/29/19/553722919.db2.gz GEGZVBFYPXPOMF-RUZDIDTESA-N 1 2 502.836 6.276 50 0 KKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1Br ZINC000022023207 553722922 /nfs/dbraw/zinc/72/29/22/553722922.db2.gz GEGZVBFYPXPOMF-RUZDIDTESA-N 1 2 502.836 6.276 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(OCc2ccccc2)cc1)NCC[NH+]1CCOCC1 ZINC000096276640 553733448 /nfs/dbraw/zinc/73/34/48/553733448.db2.gz OYXYKIIJMMIAJU-AREMUKBSSA-N 1 2 518.057 5.371 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CCc3ccccc3)CC(=O)NCC[NH+]3CCOCC3)c3ccccc32)cc1 ZINC000096277095 553734007 /nfs/dbraw/zinc/73/40/07/553734007.db2.gz BVNZLCBLJZCLCN-GDLZYMKVSA-N 1 2 509.694 5.553 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)[C@@H](C)c3ccccc3)c3ccccc32)cc1 ZINC000096278988 553735740 /nfs/dbraw/zinc/73/57/40/553735740.db2.gz WZYFOMWVGWMJKS-SETSBSEESA-N 1 2 525.693 5.424 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000096288283 553739526 /nfs/dbraw/zinc/73/95/26/553739526.db2.gz XZZQQCLVRADGRE-UHFFFAOYSA-N 1 2 504.609 6.074 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000096289063 553741195 /nfs/dbraw/zinc/74/11/95/553741195.db2.gz VLIOHKFQRISWBQ-UHFFFAOYSA-N 1 2 530.672 6.333 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)CC)CC4)n3c2)c1 ZINC000096290050 553742876 /nfs/dbraw/zinc/74/28/76/553742876.db2.gz FRBIYOUPELBTTC-UHFFFAOYSA-N 1 2 503.046 5.775 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000096290782 553743797 /nfs/dbraw/zinc/74/37/97/553743797.db2.gz NZYBXADHDDLJDC-UHFFFAOYSA-N 1 2 522.674 6.005 50 0 KKAALO COc1cccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022784281 553749855 /nfs/dbraw/zinc/74/98/55/553749855.db2.gz FLICUAYOJLBQRD-MHZLTWQESA-N 1 2 525.678 5.310 50 0 KKAALO O=C1C([C@@H](c2ccc(Cl)cc2Cl)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000022795454 553750719 /nfs/dbraw/zinc/75/07/19/553750719.db2.gz UUAQGLNXIOCCDT-JOCHJYFZSA-N 1 2 540.476 5.970 50 0 KKAALO O[C@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022790498 553750729 /nfs/dbraw/zinc/75/07/29/553750729.db2.gz HZGVYCKFXUCJKR-BSBODGDASA-N 1 2 583.368 6.011 50 0 KKAALO COc1ccc(/C=C2/N=C(SCc3cn4cccc(C)c4[nH+]3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000097653165 553758942 /nfs/dbraw/zinc/75/89/42/553758942.db2.gz HYMZPXUPUNDZEZ-YDZHTSKRSA-N 1 2 519.026 5.990 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852775 553761472 /nfs/dbraw/zinc/76/14/72/553761472.db2.gz FBQOGPALLNJEMR-LJAQVGFWSA-N 1 2 537.733 6.425 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(F)c1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852781 553761569 /nfs/dbraw/zinc/76/15/69/553761569.db2.gz RFPFIBPOCAFCEZ-SANMLTNESA-N 1 2 513.642 5.441 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023432881 553775913 /nfs/dbraw/zinc/77/59/13/553775913.db2.gz IOGLYNQIEFQZJY-DEOSSOPVSA-N 1 2 500.426 5.113 50 0 KKAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023432963 553775985 /nfs/dbraw/zinc/77/59/85/553775985.db2.gz RZUOIDCCPOMHGG-CCLHPLFOSA-N 1 2 515.000 5.488 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023434625 553776531 /nfs/dbraw/zinc/77/65/31/553776531.db2.gz QFHOFGLIAHCNNP-HHHXNRCGSA-N 1 2 507.030 5.151 50 0 KKAALO O=C(c1cccc(Cl)c1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023435606 553776766 /nfs/dbraw/zinc/77/67/66/553776766.db2.gz REBDAQNSBVWIFZ-RUZDIDTESA-N 1 2 505.392 5.988 50 0 KKAALO O=C(c1ccc(Cl)nc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023436999 553777012 /nfs/dbraw/zinc/77/70/12/553777012.db2.gz UYZKYADLQCGHPS-HSZRJFAPSA-N 1 2 506.380 5.383 50 0 KKAALO COc1ccc(OC)c(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023439904 553778031 /nfs/dbraw/zinc/77/80/31/553778031.db2.gz VGKYFAVBMONDCL-NDEPHWFRSA-N 1 2 524.061 5.773 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023440209 553778218 /nfs/dbraw/zinc/77/82/18/553778218.db2.gz WXUPXJUUGANVBW-RUZDIDTESA-N 1 2 517.884 6.671 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023440189 553778238 /nfs/dbraw/zinc/77/82/38/553778238.db2.gz MXPHGNGBZVQJLX-MHZLTWQESA-N 1 2 522.045 5.543 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023440825 553778450 /nfs/dbraw/zinc/77/84/50/553778450.db2.gz QULAKWMZZQAEHX-RUZDIDTESA-N 1 2 520.954 6.214 50 0 KKAALO CSc1ncccc1C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023445947 553780294 /nfs/dbraw/zinc/78/02/94/553780294.db2.gz YMUZUYLWHOBFAN-XMMPIXPASA-N 1 2 518.029 5.451 50 0 KKAALO CSc1ncccc1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023445950 553780318 /nfs/dbraw/zinc/78/03/18/553780318.db2.gz YMUZUYLWHOBFAN-DEOSSOPVSA-N 1 2 518.029 5.451 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023448976 553781321 /nfs/dbraw/zinc/78/13/21/553781321.db2.gz DJOGROGCXADLFV-RUZDIDTESA-N 1 2 519.494 5.566 50 0 KKAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1C ZINC000023455274 553783868 /nfs/dbraw/zinc/78/38/68/553783868.db2.gz LVECPOIGTPWIMB-UHFFFAOYSA-N 1 2 528.665 5.311 50 0 KKAALO O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947995 553790285 /nfs/dbraw/zinc/79/02/85/553790285.db2.gz OHGAFUBYEWEBFU-VXKWHMMOSA-N 1 2 548.407 5.264 50 0 KKAALO Cc1ccc(C)c(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)c1 ZINC000097948220 553792013 /nfs/dbraw/zinc/79/20/13/553792013.db2.gz ABAOTQZSBNGHGE-UHFFFAOYSA-N 1 2 558.476 5.968 50 0 KKAALO C[C@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024922876 553792493 /nfs/dbraw/zinc/79/24/93/553792493.db2.gz ICZILFYDSRNVJO-MRXNPFEDSA-N 1 2 524.691 5.422 50 0 KKAALO CC(C)c1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948471 553794101 /nfs/dbraw/zinc/79/41/01/553794101.db2.gz LMEYFESOIKDGPJ-UHFFFAOYSA-N 1 2 572.503 6.474 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)OCc2cccc(Cl)c2)c1 ZINC000025145166 553794793 /nfs/dbraw/zinc/79/47/93/553794793.db2.gz AQCGBJXNVCQFPR-NDEPHWFRSA-N 1 2 519.041 6.119 50 0 KKAALO CC(C)(C)c1cc(C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)n(Cc2ccccc2)n1 ZINC000025148759 553795975 /nfs/dbraw/zinc/79/59/75/553795975.db2.gz UZUMNTSJOSGKTO-UHFFFAOYSA-N 1 2 536.720 5.793 50 0 KKAALO O=C(c1cccc2ccccc21)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000025148466 553795994 /nfs/dbraw/zinc/79/59/94/553795994.db2.gz SYPZRGPKUDBFJI-GDLZYMKVSA-N 1 2 521.007 6.487 50 0 KKAALO Cc1ccccc1CC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000025150103 553796048 /nfs/dbraw/zinc/79/60/48/553796048.db2.gz RTZBXXOPNKOKKC-UHFFFAOYSA-N 1 2 520.555 5.618 50 0 KKAALO C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000097950111 553803708 /nfs/dbraw/zinc/80/37/08/553803708.db2.gz QDGJKKNXEBCNJI-OAHLLOKOSA-N 1 2 550.462 6.685 50 0 KKAALO O=C(c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025330004 553806469 /nfs/dbraw/zinc/80/64/69/553806469.db2.gz GHXWUFNTGMVWGQ-UHFFFAOYSA-N 1 2 527.624 6.256 50 0 KKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000025575409 553810398 /nfs/dbraw/zinc/81/03/98/553810398.db2.gz ZGWANJDTAOWWJF-RPWUZVMVSA-N 1 2 511.796 6.460 50 0 KKAALO O=c1c2ccccc2nc(S[C@H](c2ccccc2)c2ccc(Cl)cc2)n1CCC[NH+]1CCOCC1 ZINC000025702731 553813021 /nfs/dbraw/zinc/81/30/21/553813021.db2.gz OFOCHPJZPPWXHQ-AREMUKBSSA-N 1 2 506.071 5.654 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2ccc(Cl)cc2)sc2c3CC[N@H+](C)C2)cc1 ZINC000097952937 553817815 /nfs/dbraw/zinc/81/78/15/553817815.db2.gz LMJMKSCQDUQNDC-UHFFFAOYSA-N 1 2 541.098 5.218 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2ccc(Cl)cc2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000097952937 553817818 /nfs/dbraw/zinc/81/78/18/553817818.db2.gz LMJMKSCQDUQNDC-UHFFFAOYSA-N 1 2 541.098 5.218 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000027527836 553830972 /nfs/dbraw/zinc/83/09/72/553830972.db2.gz ZJUHOERWGXSLGP-WOJBJXKFSA-N 1 2 503.956 5.155 50 0 KKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn32)CC1 ZINC000027585418 553835593 /nfs/dbraw/zinc/83/55/93/553835593.db2.gz UVHNVQNLNGGSLN-UHFFFAOYSA-N 1 2 522.049 5.015 50 0 KKAALO COC(=O)c1c(/C=C/C(=C\[NH+](C)C)c2onc(-c3ccccc3Cl)c2C(=O)OC)onc1-c1ccccc1Cl ZINC000097957333 553845696 /nfs/dbraw/zinc/84/56/96/553845696.db2.gz CITYTGMCBVIJGC-ZBMVRHCNSA-N 1 2 568.413 6.493 50 0 KKAALO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000097960006 553867576 /nfs/dbraw/zinc/86/75/76/553867576.db2.gz XHLCWXZFVKHZJM-UHFFFAOYSA-N 1 2 562.508 6.209 50 0 KKAALO CCOC(=O)c1c2ccc(Br)c(OCc3[nH+]cc(C)c(OC)c3C)c2sc1NC(C)=O ZINC000033113668 553910762 /nfs/dbraw/zinc/91/07/62/553910762.db2.gz XHMPPVGANOCWKH-UHFFFAOYSA-N 1 2 507.406 5.398 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000033355109 553933239 /nfs/dbraw/zinc/93/32/39/553933239.db2.gz LURRKJZWONROKU-VSGBNLITSA-N 1 2 532.065 5.026 50 0 KKAALO c1ccc(-c2nnc(SCCN3CC[NH+](CCSc4nnc(-c5ccccc5)n4-c4ccccc4)CC3)n2-c2ccccc2)cc1 ZINC000033355563 553935471 /nfs/dbraw/zinc/93/54/71/553935471.db2.gz WBWMKGPSKDHZQC-UHFFFAOYSA-N 1 2 644.874 6.684 50 0 KKAALO COc1ccc(Br)cc1CNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000033356819 553944800 /nfs/dbraw/zinc/94/48/00/553944800.db2.gz IIJVSIGYOOELGI-UHFFFAOYSA-N 1 2 553.501 5.586 50 0 KKAALO COc1ccc([C@H]2[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000033357242 553947529 /nfs/dbraw/zinc/94/75/29/553947529.db2.gz CLTAQYGACSWQMH-NOCHOARKSA-N 1 2 607.682 5.388 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2)c1ccccc1 ZINC000097970825 553958619 /nfs/dbraw/zinc/95/86/19/553958619.db2.gz ZLVXPLHQIYHFLB-LPLIBWRKSA-N 1 2 665.495 8.908 50 0 KKAALO CN(C(=O)CSC1=[NH+][C@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2)c1ccccc1 ZINC000097970819 553958637 /nfs/dbraw/zinc/95/86/37/553958637.db2.gz CFQAWHXIFJVMQJ-MXOIOMGLSA-N 1 2 637.441 8.130 50 0 KKAALO COc1ccc(Cl)cc1N1CC[NH+](Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)CC1 ZINC000034668219 553982234 /nfs/dbraw/zinc/98/22/34/553982234.db2.gz ZERXXFZBHSEEMH-UHFFFAOYSA-N 1 2 507.940 5.213 50 0 KKAALO O=C(CN1CC[NH+](CC(=O)N(Cc2ccccc2)Cc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000097981564 553995467 /nfs/dbraw/zinc/99/54/67/553995467.db2.gz ZEHTXFBNXPOKMC-UHFFFAOYSA-N 1 2 559.032 5.144 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC2CCCC2)C2CC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768871 554003268 /nfs/dbraw/zinc/00/32/68/554003268.db2.gz VRHZGYCMOYTIPI-UHFFFAOYSA-N 1 2 516.661 5.650 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC2CCCC2)C2CC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768871 554003265 /nfs/dbraw/zinc/00/32/65/554003265.db2.gz VRHZGYCMOYTIPI-UHFFFAOYSA-N 1 2 516.661 5.650 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000034829908 554013572 /nfs/dbraw/zinc/01/35/72/554013572.db2.gz KJPWSPVSZGFVNS-PBBNMVCDSA-N 1 2 533.713 5.505 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000034829908 554013567 /nfs/dbraw/zinc/01/35/67/554013567.db2.gz KJPWSPVSZGFVNS-PBBNMVCDSA-N 1 2 533.713 5.505 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829972 554014128 /nfs/dbraw/zinc/01/41/28/554014128.db2.gz YAKRMDUBMCJRFO-MMTVBGGISA-N 1 2 520.674 5.162 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829972 554014124 /nfs/dbraw/zinc/01/41/24/554014124.db2.gz YAKRMDUBMCJRFO-MMTVBGGISA-N 1 2 520.674 5.162 50 0 KKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3ccc(Br)cc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000097984561 554017477 /nfs/dbraw/zinc/01/74/77/554017477.db2.gz SKGVSLLJKQLNPV-UUWRZZSWSA-N 1 2 536.498 8.935 50 0 KKAALO O=S(=O)(c1cc(Br)ccc1Br)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097985303 554022537 /nfs/dbraw/zinc/02/25/37/554022537.db2.gz WBTADHJQFRTDKW-UHFFFAOYSA-N 1 2 550.316 5.308 50 0 KKAALO O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000035060903 554033929 /nfs/dbraw/zinc/03/39/29/554033929.db2.gz YQRYOHALEXNFKP-TWGQIWQCSA-N 1 2 502.445 6.680 50 0 KKAALO O=C(Nc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cnn1-c1ccccc1Cl)c1ccccc1Cl ZINC000098005156 554057162 /nfs/dbraw/zinc/05/71/62/554057162.db2.gz XXTDRNRRGZCVOT-UHFFFAOYSA-N 1 2 534.447 5.389 50 0 KKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000035681694 554063012 /nfs/dbraw/zinc/06/30/12/554063012.db2.gz GFRVEBQIOSNEHY-AREMUKBSSA-N 1 2 525.678 6.033 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000098009886 554072018 /nfs/dbraw/zinc/07/20/18/554072018.db2.gz YHIQPHXCQPNFJJ-UHFFFAOYSA-N 1 2 570.615 6.654 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000098009885 554072093 /nfs/dbraw/zinc/07/20/93/554072093.db2.gz FOLPFNNUCQECHR-UHFFFAOYSA-N 1 2 570.615 6.654 50 0 KKAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n21 ZINC000098010782 554074370 /nfs/dbraw/zinc/07/43/70/554074370.db2.gz XUUQVLRVLQQBFG-UHFFFAOYSA-N 1 2 564.633 6.510 50 0 KKAALO COCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815621 554078300 /nfs/dbraw/zinc/07/83/00/554078300.db2.gz NSNIWXPEPPVPJT-UHFFFAOYSA-N 1 2 529.706 5.752 50 0 KKAALO COCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815621 554078304 /nfs/dbraw/zinc/07/83/04/554078304.db2.gz NSNIWXPEPPVPJT-UHFFFAOYSA-N 1 2 529.706 5.752 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815612 554078381 /nfs/dbraw/zinc/07/83/81/554078381.db2.gz ZFNYBGPPEKIMBC-UHFFFAOYSA-N 1 2 527.734 6.906 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815612 554078377 /nfs/dbraw/zinc/07/83/77/554078377.db2.gz ZFNYBGPPEKIMBC-UHFFFAOYSA-N 1 2 527.734 6.906 50 0 KKAALO CC(C)CNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815586 554078468 /nfs/dbraw/zinc/07/84/68/554078468.db2.gz XXAGUAAZWSZMAS-UHFFFAOYSA-N 1 2 532.153 7.407 50 0 KKAALO CC(C)CNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815586 554078463 /nfs/dbraw/zinc/07/84/63/554078463.db2.gz XXAGUAAZWSZMAS-UHFFFAOYSA-N 1 2 532.153 7.407 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815668 554078720 /nfs/dbraw/zinc/07/87/20/554078720.db2.gz WWMGVCOPRRFTLY-UHFFFAOYSA-N 1 2 515.698 6.989 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815668 554078718 /nfs/dbraw/zinc/07/87/18/554078718.db2.gz WWMGVCOPRRFTLY-UHFFFAOYSA-N 1 2 515.698 6.989 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1)N1CCCC1 ZINC000035815664 554078772 /nfs/dbraw/zinc/07/87/72/554078772.db2.gz WLHHLQABSHJVEQ-UHFFFAOYSA-N 1 2 513.682 6.743 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1)N1CCCC1 ZINC000035815664 554078775 /nfs/dbraw/zinc/07/87/75/554078775.db2.gz WLHHLQABSHJVEQ-UHFFFAOYSA-N 1 2 513.682 6.743 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887727 554088824 /nfs/dbraw/zinc/08/88/24/554088824.db2.gz QRGRPFWECLGBNZ-UHFFFAOYSA-N 1 2 510.604 5.963 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000035887742 554088837 /nfs/dbraw/zinc/08/88/37/554088837.db2.gz XLBAZPMYIQKURU-UHFFFAOYSA-N 1 2 510.604 6.008 50 0 KKAALO Cc1nc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035888069 554089134 /nfs/dbraw/zinc/08/91/34/554089134.db2.gz JGHASFOADGFCRD-UHFFFAOYSA-N 1 2 527.635 5.503 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000035888546 554089381 /nfs/dbraw/zinc/08/93/81/554089381.db2.gz JAZAYWIHDJOHOZ-VBIRRTOMSA-N 1 2 517.595 6.566 50 0 KKAALO Cc1cccc(NC(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)c1C ZINC000035890980 554090333 /nfs/dbraw/zinc/09/03/33/554090333.db2.gz HYIRKTYHFIQDFZ-UHFFFAOYSA-N 1 2 511.592 6.565 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)[nH+]1 ZINC000098015057 554095622 /nfs/dbraw/zinc/09/56/22/554095622.db2.gz GNHFWPDAWKPPQH-DEOSSOPVSA-N 1 2 552.144 5.220 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCC3CC3)cc2)[nH+]1 ZINC000098015210 554096861 /nfs/dbraw/zinc/09/68/61/554096861.db2.gz CWBKFUNLUZPGNJ-UHFFFAOYSA-N 1 2 541.643 5.563 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCC(C)C)o2)[nH+]1 ZINC000098015231 554097240 /nfs/dbraw/zinc/09/72/40/554097240.db2.gz RJIRXPWTTLZQBI-UHFFFAOYSA-N 1 2 533.620 5.402 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015336 554098136 /nfs/dbraw/zinc/09/81/36/554098136.db2.gz BBYWJWIUWMDQKB-HHHXNRCGSA-N 1 2 606.789 5.497 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000098016520 554102084 /nfs/dbraw/zinc/10/20/84/554102084.db2.gz RLFFOKBCITXTIH-DEOSSOPVSA-N 1 2 535.566 5.782 50 0 KKAALO COc1ccc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1 ZINC000098019657 554113579 /nfs/dbraw/zinc/11/35/79/554113579.db2.gz LFALIMKEIBXUPT-UHFFFAOYSA-N 1 2 641.794 5.534 50 0 KKAALO COc1ccc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1 ZINC000098019657 554113581 /nfs/dbraw/zinc/11/35/81/554113581.db2.gz LFALIMKEIBXUPT-UHFFFAOYSA-N 1 2 641.794 5.534 50 0 KKAALO CC[NH+]1CCN(C(=O)c2csc(CN(CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000098019873 554115064 /nfs/dbraw/zinc/11/50/64/554115064.db2.gz DGCSQLTYICSBDK-UHFFFAOYSA-N 1 2 556.751 6.284 50 0 KKAALO Cc1ccc(-c2cn3c(CCN(CC[NH+]4CCOCC4)C(=O)Nc4ccc(C)c(Cl)c4)csc3n2)cc1 ZINC000098020043 554116194 /nfs/dbraw/zinc/11/61/94/554116194.db2.gz FMIPTESGMZIMOU-UHFFFAOYSA-N 1 2 538.117 5.742 50 0 KKAALO COC(=O)c1ccc(C[N@H+](CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)C(C)C)o1 ZINC000098020076 554116506 /nfs/dbraw/zinc/11/65/06/554116506.db2.gz RNNJDIRXKFCOQI-UHFFFAOYSA-N 1 2 556.490 6.336 50 0 KKAALO COC(=O)c1ccc(C[N@@H+](CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)C(C)C)o1 ZINC000098020076 554116507 /nfs/dbraw/zinc/11/65/07/554116507.db2.gz RNNJDIRXKFCOQI-UHFFFAOYSA-N 1 2 556.490 6.336 50 0 KKAALO Cc1cccc(-c2nc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000098022881 554119755 /nfs/dbraw/zinc/11/97/55/554119755.db2.gz PYXFEHMAKLHYMS-UHFFFAOYSA-N 1 2 529.504 5.157 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(CC)[nH+]3)cc2)C1 ZINC000036028443 554141914 /nfs/dbraw/zinc/14/19/14/554141914.db2.gz PRYXURHLGNTYQO-HSZRJFAPSA-N 1 2 524.731 5.516 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@H+](Cc3ccc(OCC)cc3)[C@@H](C)c3ccccc3)n2)CC1 ZINC000036063894 554162677 /nfs/dbraw/zinc/16/26/77/554162677.db2.gz RLZMGFOOKNYSTK-QFIPXVFZSA-N 1 2 519.642 5.252 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2coc(C[N@@H+](Cc3ccc(OCC)cc3)[C@@H](C)c3ccccc3)n2)CC1 ZINC000036063894 554162680 /nfs/dbraw/zinc/16/26/80/554162680.db2.gz RLZMGFOOKNYSTK-QFIPXVFZSA-N 1 2 519.642 5.252 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1)c1ccccc1 ZINC000036064061 554162852 /nfs/dbraw/zinc/16/28/52/554162852.db2.gz QFQPRDUTLQGLRB-OAQYLSRUSA-N 1 2 513.041 6.545 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1)c1ccccc1 ZINC000036064061 554162850 /nfs/dbraw/zinc/16/28/50/554162850.db2.gz QFQPRDUTLQGLRB-OAQYLSRUSA-N 1 2 513.041 6.545 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3cccc(C(=O)N4CCCC4)c3)[nH+]c(C)c2C)cc1OC ZINC000036064198 554163196 /nfs/dbraw/zinc/16/31/96/554163196.db2.gz UOPMGJCFHRZWPY-UHFFFAOYSA-N 1 2 520.699 5.318 50 0 KKAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccccc3)co2)c1OC ZINC000036065647 554164588 /nfs/dbraw/zinc/16/45/88/554164588.db2.gz DUNDQENSNNPTQQ-UHFFFAOYSA-N 1 2 524.621 5.348 50 0 KKAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccccc3)co2)c1OC ZINC000036065647 554164584 /nfs/dbraw/zinc/16/45/84/554164584.db2.gz DUNDQENSNNPTQQ-UHFFFAOYSA-N 1 2 524.621 5.348 50 0 KKAALO Cc1ccccc1-n1c(=O)c2c(nc1SCC(=O)c1ccc(Br)cc1)sc1c2CC[N@@H+](Cc2ccccc2)C1 ZINC000100062040 554199010 /nfs/dbraw/zinc/19/90/10/554199010.db2.gz SENTVRXRQHFYGR-UHFFFAOYSA-N 1 2 616.606 7.051 50 0 KKAALO Cc1ccccc1-n1c(=O)c2c(nc1SCC(=O)c1ccc(Br)cc1)sc1c2CC[N@H+](Cc2ccccc2)C1 ZINC000100062040 554199013 /nfs/dbraw/zinc/19/90/13/554199013.db2.gz SENTVRXRQHFYGR-UHFFFAOYSA-N 1 2 616.606 7.051 50 0 KKAALO COc1ccc(Oc2c(C[N@@H+](Cc3ccco3)C[C@@H](O)COC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302483 554212461 /nfs/dbraw/zinc/21/24/61/554212461.db2.gz SJBSVUORJODILG-XMMPIXPASA-N 1 2 505.615 5.363 50 0 KKAALO COc1ccc(Oc2c(C[N@H+](Cc3ccco3)C[C@@H](O)COC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302483 554212463 /nfs/dbraw/zinc/21/24/63/554212463.db2.gz SJBSVUORJODILG-XMMPIXPASA-N 1 2 505.615 5.363 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3Cl)c3ccccc32)cc1 ZINC000037379735 554236904 /nfs/dbraw/zinc/23/69/04/554236904.db2.gz ABCCNVHNWXJPGO-MHZLTWQESA-N 1 2 532.084 5.322 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000037384839 554238845 /nfs/dbraw/zinc/23/88/45/554238845.db2.gz VHOGSJQZDFIPEH-UHFFFAOYSA-N 1 2 520.608 5.774 50 0 KKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3)c2cc1C ZINC000037397185 554239789 /nfs/dbraw/zinc/23/97/89/554239789.db2.gz LJVZATAFISQFLU-HKBQPEDESA-N 1 2 521.592 6.018 50 0 KKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CCC(=O)N3CCN(c4ccccc4F)CC3)c2cc1C ZINC000037397607 554240082 /nfs/dbraw/zinc/24/00/82/554240082.db2.gz MRBZUPWKKDQLIM-UHFFFAOYSA-N 1 2 505.037 5.775 50 0 KKAALO CC(=O)N1CCN(C(=O)c2ccc(Cn3c4cc(C)c(C)cc4[nH+]c3Cc3cccc(Cl)c3)cc2)CC1 ZINC000037397887 554240288 /nfs/dbraw/zinc/24/02/88/554240288.db2.gz WENSOHGSEHOCBX-UHFFFAOYSA-N 1 2 515.057 5.250 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)cc3Cl)[nH+]c3cc(C)c(C)cc32)C1 ZINC000037398873 554241153 /nfs/dbraw/zinc/24/11/53/554241153.db2.gz VTQZHNXLOHDFPX-IBGZPJMESA-N 1 2 502.442 5.352 50 0 KKAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)n21 ZINC000037401516 554242452 /nfs/dbraw/zinc/24/24/52/554242452.db2.gz VKXCZVAEOZTXFM-UHFFFAOYSA-N 1 2 510.663 5.799 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037587795 554252972 /nfs/dbraw/zinc/25/29/72/554252972.db2.gz NOWLNPKUZLMPGJ-UHFFFAOYSA-N 1 2 520.985 5.207 50 0 KKAALO Clc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@H](c2ccco2)N2CCOCC2)cc1 ZINC000041098024 554294852 /nfs/dbraw/zinc/29/48/52/554294852.db2.gz RLSPZURXVWIMLP-XMMPIXPASA-N 1 2 500.002 5.819 50 0 KKAALO CCN(CC)C(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1 ZINC000043207266 554298075 /nfs/dbraw/zinc/29/80/75/554298075.db2.gz OVUNRYUVDVWTTE-JGCGQSQUSA-N 1 2 565.693 5.872 50 0 in-vitro KKAALO COc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4c(C)[nH+]c5ccccc54)nn32)cc1Cl ZINC000050861786 554328125 /nfs/dbraw/zinc/32/81/25/554328125.db2.gz PFFUBCPMXPDIOQ-UHFFFAOYSA-N 1 2 558.067 5.571 50 0 KKAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 ZINC000052537570 554329675 /nfs/dbraw/zinc/32/96/75/554329675.db2.gz LFRDRCKLMOROIW-UHFFFAOYSA-N 1 2 520.913 6.700 50 0 KKAALO O=C(c1nn2c(nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)c1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000053226004 554330171 /nfs/dbraw/zinc/33/01/71/554330171.db2.gz BIGJSVYGJFPXTL-UHFFFAOYSA-N 1 2 534.369 5.680 50 0 KKAALO COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)CC1 ZINC000059514827 554401798 /nfs/dbraw/zinc/40/17/98/554401798.db2.gz OOLNAOOQZZCCIW-GOTSBHOMSA-N 1 2 543.712 5.102 50 0 KKAALO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000100961372 554542486 /nfs/dbraw/zinc/54/24/86/554542486.db2.gz HCTVHWFUTLSXBL-UHFFFAOYSA-N 1 2 546.718 5.165 50 0 KKAALO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000100961372 554542492 /nfs/dbraw/zinc/54/24/92/554542492.db2.gz HCTVHWFUTLSXBL-UHFFFAOYSA-N 1 2 546.718 5.165 50 0 KKAALO O=c1c2c3c(sc2n2c(SCc4ccc5c(c4)OCO5)nnc2n1-c1ccccc1)C[N@H+](Cc1ccccc1)CC3 ZINC000100966782 554543306 /nfs/dbraw/zinc/54/33/06/554543306.db2.gz MRTVMXIJQNPCEQ-UHFFFAOYSA-N 1 2 579.707 5.674 50 0 KKAALO O=c1c2c3c(sc2n2c(SCc4ccc5c(c4)OCO5)nnc2n1-c1ccccc1)C[N@@H+](Cc1ccccc1)CC3 ZINC000100966782 554543307 /nfs/dbraw/zinc/54/33/07/554543307.db2.gz MRTVMXIJQNPCEQ-UHFFFAOYSA-N 1 2 579.707 5.674 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cccc(OC)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101011306 554557882 /nfs/dbraw/zinc/55/78/82/554557882.db2.gz KERCBMWTHJYOFM-HHHXNRCGSA-N 1 2 538.044 5.243 50 0 KKAALO Cc1ccc(C2=CSC3=NC4=C(C[N@H+](C)C/C4=C\c4ccccc4Cl)[C@H](c4ccccc4Cl)N23)cc1 ZINC000101029101 554564639 /nfs/dbraw/zinc/56/46/39/554564639.db2.gz MVVAWOICBLAVRJ-NKVKBKOUSA-N 1 2 530.524 8.043 50 0 KKAALO Cc1ccc(C2=CSC3=NC4=C(C[N@@H+](C)C/C4=C\c4ccccc4Cl)[C@H](c4ccccc4Cl)N23)cc1 ZINC000101029101 554564642 /nfs/dbraw/zinc/56/46/42/554564642.db2.gz MVVAWOICBLAVRJ-NKVKBKOUSA-N 1 2 530.524 8.043 50 0 KKAALO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000101081790 554579210 /nfs/dbraw/zinc/57/92/10/554579210.db2.gz SUUWRBUJDFAXEU-VWLOTQADSA-N 1 2 583.470 5.580 50 0 KKAALO Brc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@@H](c2ccco2)N2CCOCC2)cc1 ZINC000101086869 554580953 /nfs/dbraw/zinc/58/09/53/554580953.db2.gz OCTKLSWVPXUORN-DEOSSOPVSA-N 1 2 544.453 5.928 50 0 KKAALO CCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)cc3Cl)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224404 554688429 /nfs/dbraw/zinc/68/84/29/554688429.db2.gz PSLCEJJZTNRBBC-WUFINQPMSA-N 1 2 552.046 5.129 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000101226275 554688998 /nfs/dbraw/zinc/68/89/98/554688998.db2.gz RAACNNNKGOABMJ-JHOUSYSJSA-N 1 2 565.689 6.348 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000101226275 554689002 /nfs/dbraw/zinc/68/90/02/554689002.db2.gz RAACNNNKGOABMJ-JHOUSYSJSA-N 1 2 565.689 6.348 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101269997 554700543 /nfs/dbraw/zinc/70/05/43/554700543.db2.gz QZKOAQFMCJFPDY-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101269997 554700545 /nfs/dbraw/zinc/70/05/45/554700545.db2.gz QZKOAQFMCJFPDY-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@H](C)C3)cc(C)c2c1 ZINC000101316208 554723558 /nfs/dbraw/zinc/72/35/58/554723558.db2.gz SUCKHQWFPDEGDE-HDICACEKSA-N 1 2 537.502 6.454 50 0 KKAALO O=C(c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000101377261 554746898 /nfs/dbraw/zinc/74/68/98/554746898.db2.gz QXKBWAQNQKNJNI-UHFFFAOYSA-N 1 2 527.053 5.674 50 0 KKAALO CN(Cc1ccccc1)C(=O)c1ccc(CSc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(C(C)(C)C)n2)cc1 ZINC000101425461 554768566 /nfs/dbraw/zinc/76/85/66/554768566.db2.gz WSOLTVRNLJXSIA-UHFFFAOYSA-N 1 2 623.823 6.390 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000101477322 554782640 /nfs/dbraw/zinc/78/26/40/554782640.db2.gz HARCTWKUTXTSQO-HHHXNRCGSA-N 1 2 590.042 6.643 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000101477347 554782660 /nfs/dbraw/zinc/78/26/60/554782660.db2.gz DHQOKSQBMMKECS-AREMUKBSSA-N 1 2 543.998 5.512 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101477671 554782832 /nfs/dbraw/zinc/78/28/32/554782832.db2.gz AMBAHUPKJLYGMU-MHZLTWQESA-N 1 2 556.490 5.565 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000101605550 554805056 /nfs/dbraw/zinc/80/50/56/554805056.db2.gz IPMLGFCEQWAESH-HHHXNRCGSA-N 1 2 563.016 6.092 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)cc1 ZINC000101619852 554807865 /nfs/dbraw/zinc/80/78/65/554807865.db2.gz QJXIVVCAQRJSHF-UHFFFAOYSA-N 1 2 563.101 6.791 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)cc1 ZINC000101619832 554807874 /nfs/dbraw/zinc/80/78/74/554807874.db2.gz GSZOWRZOSKGCIK-UHFFFAOYSA-N 1 2 563.101 6.791 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)cc1 ZINC000101620109 554808607 /nfs/dbraw/zinc/80/86/07/554808607.db2.gz CHNVIJCGHOZHOI-UHFFFAOYSA-N 1 2 544.655 5.838 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)n3c2)cc1 ZINC000101620130 554808615 /nfs/dbraw/zinc/80/86/15/554808615.db2.gz OAFNCNUDFRJJHS-UHFFFAOYSA-N 1 2 618.681 6.396 50 0 KKAALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccc(C(C)=O)cc4)cn32)CC1 ZINC000101620169 554808840 /nfs/dbraw/zinc/80/88/40/554808840.db2.gz QINWYMDSSASKGU-UHFFFAOYSA-N 1 2 580.710 5.386 50 0 KKAALO CC[N@H+](CCCN(Cc1cccn1Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C)c(C)c1)c1cccc(C)c1 ZINC000101634817 554812696 /nfs/dbraw/zinc/81/26/96/554812696.db2.gz RYGNWJRMARFECF-UHFFFAOYSA-N 1 2 543.155 8.066 50 0 KKAALO CC[N@@H+](CCCN(Cc1cccn1Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C)c(C)c1)c1cccc(C)c1 ZINC000101634817 554812697 /nfs/dbraw/zinc/81/26/97/554812697.db2.gz RYGNWJRMARFECF-UHFFFAOYSA-N 1 2 543.155 8.066 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000101669781 554823083 /nfs/dbraw/zinc/82/30/83/554823083.db2.gz CIXUWJIHVMCUGX-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000101669781 554823086 /nfs/dbraw/zinc/82/30/86/554823086.db2.gz CIXUWJIHVMCUGX-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO CCCCn1c(=O)c(C(c2ccc(OC)c(C[N@@H+]3CCCC(C)(C)C3)c2)c2c(O)[nH]c(=S)n(CCCC)c2=O)c(O)[nH]c1=S ZINC000101669828 554823308 /nfs/dbraw/zinc/82/33/08/554823308.db2.gz VYHLWWMOOCCFGH-QHCPKHFHSA-N 1 2 643.876 5.947 50 0 KKAALO CCCCn1c(=O)c(C(c2ccc(OC)c(C[N@H+]3CCCC(C)(C)C3)c2)c2c(O)[nH]c(=S)n(CCCC)c2=O)c(O)[nH]c1=S ZINC000101669828 554823309 /nfs/dbraw/zinc/82/33/09/554823309.db2.gz VYHLWWMOOCCFGH-QHCPKHFHSA-N 1 2 643.876 5.947 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101671713 554825116 /nfs/dbraw/zinc/82/51/16/554825116.db2.gz UPWSJIGLLFTRFO-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101671713 554825117 /nfs/dbraw/zinc/82/51/17/554825117.db2.gz UPWSJIGLLFTRFO-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101672408 554825978 /nfs/dbraw/zinc/82/59/78/554825978.db2.gz MGKOMNMQYXSJFY-GGKJBDKJSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101672408 554825980 /nfs/dbraw/zinc/82/59/80/554825980.db2.gz MGKOMNMQYXSJFY-GGKJBDKJSA-N 1 2 558.565 5.536 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101672438 554826087 /nfs/dbraw/zinc/82/60/87/554826087.db2.gz GJKPHDMNCVZQEB-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101672438 554826090 /nfs/dbraw/zinc/82/60/90/554826090.db2.gz GJKPHDMNCVZQEB-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101673098 554826645 /nfs/dbraw/zinc/82/66/45/554826645.db2.gz DONVODVJWMZPAL-UOWMXVQPSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101673098 554826647 /nfs/dbraw/zinc/82/66/47/554826647.db2.gz DONVODVJWMZPAL-UOWMXVQPSA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673414 554826967 /nfs/dbraw/zinc/82/69/67/554826967.db2.gz HJIJOMZEEAUFHC-CXNUKBDRSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673414 554826968 /nfs/dbraw/zinc/82/69/68/554826968.db2.gz HJIJOMZEEAUFHC-CXNUKBDRSA-N 1 2 591.063 6.339 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101673315 554826976 /nfs/dbraw/zinc/82/69/76/554826976.db2.gz SSAXPXLTMOAPIU-UOWMXVQPSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101673315 554826977 /nfs/dbraw/zinc/82/69/77/554826977.db2.gz SSAXPXLTMOAPIU-UOWMXVQPSA-N 1 2 572.636 6.595 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101673622 554827096 /nfs/dbraw/zinc/82/70/96/554827096.db2.gz MCLUGWMIYDFSRB-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101673622 554827099 /nfs/dbraw/zinc/82/70/99/554827099.db2.gz MCLUGWMIYDFSRB-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000101673980 554827531 /nfs/dbraw/zinc/82/75/31/554827531.db2.gz YDZOTJGZNGXXPI-CXNUKBDRSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000101673980 554827533 /nfs/dbraw/zinc/82/75/33/554827533.db2.gz YDZOTJGZNGXXPI-CXNUKBDRSA-N 1 2 591.063 6.339 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101674095 554827606 /nfs/dbraw/zinc/82/76/06/554827606.db2.gz MMXUILCWEYLKHK-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101674095 554827609 /nfs/dbraw/zinc/82/76/09/554827609.db2.gz MMXUILCWEYLKHK-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4c(Cl)cccc4Cl)CC3)cc2=O)cc1 ZINC000101757197 554836171 /nfs/dbraw/zinc/83/61/71/554836171.db2.gz QHIAAQZKQIKZIQ-UHFFFAOYSA-N 1 2 543.491 6.171 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4c(Cl)cccc4Cl)CC3)cc2=O)cc1 ZINC000101757197 554836172 /nfs/dbraw/zinc/83/61/72/554836172.db2.gz QHIAAQZKQIKZIQ-UHFFFAOYSA-N 1 2 543.491 6.171 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000101759138 554836688 /nfs/dbraw/zinc/83/66/88/554836688.db2.gz VXONZKYBTZCVQM-UHFFFAOYSA-N 1 2 619.234 8.792 50 0 KKAALO COc1cc(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)cc2c1OCO2 ZINC000101806585 554839447 /nfs/dbraw/zinc/83/94/47/554839447.db2.gz SEVCQJMQYBWJCS-RDGATRHJSA-N 1 2 586.739 5.909 50 0 KKAALO COc1cc(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)cc2c1OCO2 ZINC000101806585 554839450 /nfs/dbraw/zinc/83/94/50/554839450.db2.gz SEVCQJMQYBWJCS-RDGATRHJSA-N 1 2 586.739 5.909 50 0 KKAALO CO[C@@H](C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1)c1ccccc1 ZINC000101877709 554845960 /nfs/dbraw/zinc/84/59/60/554845960.db2.gz RYSFESOHTULGSR-RUZDIDTESA-N 1 2 536.554 5.454 50 0 KKAALO CC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000101997683 554865591 /nfs/dbraw/zinc/86/55/91/554865591.db2.gz OJDZJZZAKLPEFX-HHHXNRCGSA-N 1 2 560.016 6.669 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142472 554888615 /nfs/dbraw/zinc/88/86/15/554888615.db2.gz CYGVKXCDOJUUIF-AREMUKBSSA-N 1 2 543.889 5.827 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142493 554888646 /nfs/dbraw/zinc/88/86/46/554888646.db2.gz KBILBONHFYCCEF-SANMLTNESA-N 1 2 533.883 6.371 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000102264477 554905422 /nfs/dbraw/zinc/90/54/22/554905422.db2.gz GSWXDTPLUYDGAD-MUUNZHRXSA-N 1 2 547.051 5.897 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000102370342 554916247 /nfs/dbraw/zinc/91/62/47/554916247.db2.gz NWLVKPXMVABOBZ-XWSGIVAFSA-N 1 2 623.536 7.762 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000102370342 554916250 /nfs/dbraw/zinc/91/62/50/554916250.db2.gz NWLVKPXMVABOBZ-XWSGIVAFSA-N 1 2 623.536 7.762 50 0 KKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000102403665 554920373 /nfs/dbraw/zinc/92/03/73/554920373.db2.gz NCWZGERRKOZAEF-UHFFFAOYSA-N 1 2 528.481 5.659 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)c32)C1 ZINC000102427370 554926330 /nfs/dbraw/zinc/92/63/30/554926330.db2.gz NODAALIHOZMTEL-UHFFFAOYSA-N 1 2 532.113 5.276 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)c32)C1 ZINC000102427370 554926333 /nfs/dbraw/zinc/92/63/33/554926333.db2.gz NODAALIHOZMTEL-UHFFFAOYSA-N 1 2 532.113 5.276 50 0 KKAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1OC ZINC000102454893 554934348 /nfs/dbraw/zinc/93/43/48/554934348.db2.gz FXOWOLICECRKNY-QFIPXVFZSA-N 1 2 538.648 5.909 50 0 KKAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1OC ZINC000102454893 554934350 /nfs/dbraw/zinc/93/43/50/554934350.db2.gz FXOWOLICECRKNY-QFIPXVFZSA-N 1 2 538.648 5.909 50 0 KKAALO COc1ccc(NC(=O)Nc2c(Cc3[nH+]ccc4cc(OC)c(OC)cc43)ccc(OC)c2OC)cc1OC ZINC000102456915 554934565 /nfs/dbraw/zinc/93/45/65/554934565.db2.gz SENZPTCQVLGZFZ-UHFFFAOYSA-N 1 2 533.581 5.521 50 0 KKAALO O=C(c1cc(F)ccc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591330 554973908 /nfs/dbraw/zinc/97/39/08/554973908.db2.gz FFZLXWKACVOLOX-RUZDIDTESA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593569 554974931 /nfs/dbraw/zinc/97/49/31/554974931.db2.gz NPABJLMXAIQACT-VWLOTQADSA-N 1 2 539.837 6.641 50 0 KKAALO O=C(c1cc2ccccc2s1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596506 554977032 /nfs/dbraw/zinc/97/70/32/554977032.db2.gz NFAJBNHUEFNNKG-VWLOTQADSA-N 1 2 559.053 7.289 50 0 KKAALO O=C([C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596126 554977115 /nfs/dbraw/zinc/97/71/15/554977115.db2.gz AEFRGSRQIKQKLJ-KCHLEUMXSA-N 1 2 543.029 6.565 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000102620748 554986791 /nfs/dbraw/zinc/98/67/91/554986791.db2.gz BFVZSKPGJVXWNB-AREMUKBSSA-N 1 2 541.623 6.362 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000102620748 554986794 /nfs/dbraw/zinc/98/67/94/554986794.db2.gz BFVZSKPGJVXWNB-AREMUKBSSA-N 1 2 541.623 6.362 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102634056 554990126 /nfs/dbraw/zinc/99/01/26/554990126.db2.gz MYKJIZPUPIRNNL-HHHXNRCGSA-N 1 2 621.803 7.475 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102634056 554990132 /nfs/dbraw/zinc/99/01/32/554990132.db2.gz MYKJIZPUPIRNNL-HHHXNRCGSA-N 1 2 621.803 7.475 50 0 KKAALO C[N@H+]1CC2=C(N=C3SC=C(c4ccc(Cl)cc4)N3[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000102636157 554990462 /nfs/dbraw/zinc/99/04/62/554990462.db2.gz YDUNDCGRBJPQJR-YAUXARCYSA-N 1 2 550.942 8.388 50 0 KKAALO C[N@@H+]1CC2=C(N=C3SC=C(c4ccc(Cl)cc4)N3[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1 ZINC000102636157 554990466 /nfs/dbraw/zinc/99/04/66/554990466.db2.gz YDUNDCGRBJPQJR-YAUXARCYSA-N 1 2 550.942 8.388 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 ZINC000102722699 555020736 /nfs/dbraw/zinc/02/07/36/555020736.db2.gz FZCVRAIYPPEDOD-HHHXNRCGSA-N 1 2 543.586 5.678 50 0 KKAALO O=C(c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102748720 555043042 /nfs/dbraw/zinc/04/30/42/555043042.db2.gz MSRCDPCNZXCMPW-FMFFXOCNSA-N 1 2 624.162 6.707 50 0 KKAALO CC[C@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2c(Cl)cccc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000102816810 555076144 /nfs/dbraw/zinc/07/61/44/555076144.db2.gz SSUSCLQKZLJHEB-OAQYLSRUSA-N 1 2 544.310 5.640 50 0 KKAALO CC[C@@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2c(Cl)cccc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000102816808 555076201 /nfs/dbraw/zinc/07/62/01/555076201.db2.gz SSUSCLQKZLJHEB-NRFANRHFSA-N 1 2 544.310 5.640 50 0 KKAALO Cc1cccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Br)cc2)sc2c3CC[N@@H+](Cc3ccccc3)C2)c1 ZINC000102833422 555079537 /nfs/dbraw/zinc/07/95/37/555079537.db2.gz CPJUMENFWBWBLK-UHFFFAOYSA-N 1 2 616.606 7.051 50 0 KKAALO Cc1cccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Br)cc2)sc2c3CC[N@H+](Cc3ccccc3)C2)c1 ZINC000102833422 555079539 /nfs/dbraw/zinc/07/95/39/555079539.db2.gz CPJUMENFWBWBLK-UHFFFAOYSA-N 1 2 616.606 7.051 50 0 KKAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839696 555080997 /nfs/dbraw/zinc/08/09/97/555080997.db2.gz UXGJLJGMAOAKOL-AOMKIAJQSA-N 1 2 578.484 5.540 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102840869 555081744 /nfs/dbraw/zinc/08/17/44/555081744.db2.gz AVGUGZXVKKNIOE-SANMLTNESA-N 1 2 546.495 5.516 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000102840869 555081746 /nfs/dbraw/zinc/08/17/46/555081746.db2.gz AVGUGZXVKKNIOE-SANMLTNESA-N 1 2 546.495 5.516 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1cc(NC(=O)c2cccc3ccccc32)ccc1N1CCC(Cc2ccccc2)CC1 ZINC000102858871 555089394 /nfs/dbraw/zinc/08/93/94/555089394.db2.gz MLRTVVGYUHTDCI-UHFFFAOYSA-N 1 2 576.741 5.613 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102885738 555115703 /nfs/dbraw/zinc/11/57/03/555115703.db2.gz AVWXECWERZSIPH-MUUNZHRXSA-N 1 2 580.512 6.681 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000102885908 555116049 /nfs/dbraw/zinc/11/60/49/555116049.db2.gz MTPGHRDASBNMJR-NDEPHWFRSA-N 1 2 594.539 6.990 50 0 KKAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000102893405 555130762 /nfs/dbraw/zinc/13/07/62/555130762.db2.gz NOXSTYQAFZSZSB-WJOKGBTCSA-N 1 2 591.108 5.361 50 0 KKAALO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(Cl)c2)cc1 ZINC000102902697 555140775 /nfs/dbraw/zinc/14/07/75/555140775.db2.gz WJGSFDZQSDEGNM-UHFFFAOYSA-N 1 2 560.119 5.997 50 0 KKAALO COCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102992595 555193208 /nfs/dbraw/zinc/19/32/08/555193208.db2.gz IMIXKDLAJIECSZ-UHFFFAOYSA-N 1 2 569.815 7.431 50 0 KKAALO COCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102992595 555193210 /nfs/dbraw/zinc/19/32/10/555193210.db2.gz IMIXKDLAJIECSZ-UHFFFAOYSA-N 1 2 569.815 7.431 50 0 KKAALO CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000103014346 555208231 /nfs/dbraw/zinc/20/82/31/555208231.db2.gz JVMDWMZSQFSJAD-UHFFFAOYSA-N 1 2 557.492 5.656 50 0 KKAALO CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000103014346 555208233 /nfs/dbraw/zinc/20/82/33/555208233.db2.gz JVMDWMZSQFSJAD-UHFFFAOYSA-N 1 2 557.492 5.656 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000103022187 555213338 /nfs/dbraw/zinc/21/33/38/555213338.db2.gz FKBFJDJIQZABJP-RUZDIDTESA-N 1 2 583.537 6.711 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)cc1 ZINC000103026410 555216394 /nfs/dbraw/zinc/21/63/94/555216394.db2.gz VIWUNFPAPGVQTB-WINIVTDRSA-N 1 2 539.101 5.122 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)cc1 ZINC000103026410 555216396 /nfs/dbraw/zinc/21/63/96/555216396.db2.gz VIWUNFPAPGVQTB-WINIVTDRSA-N 1 2 539.101 5.122 50 0 KKAALO CSc1ncccc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026728 555216723 /nfs/dbraw/zinc/21/67/23/555216723.db2.gz GLTJMBFMKVJMGO-XMMPIXPASA-N 1 2 550.046 6.192 50 0 KKAALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC ZINC000103026945 555216766 /nfs/dbraw/zinc/21/67/66/555216766.db2.gz HQNTZCBAWNDREI-MHZLTWQESA-N 1 2 599.071 5.640 50 0 KKAALO O=C(Nc1ccc(F)c(F)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103030128 555218533 /nfs/dbraw/zinc/21/85/33/555218533.db2.gz DFBHLBDAXXJLHQ-VWLOTQADSA-N 1 2 553.959 6.745 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031520 555219307 /nfs/dbraw/zinc/21/93/07/555219307.db2.gz KCHJXKIJTVKOOO-SANMLTNESA-N 1 2 567.054 5.214 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031568 555219582 /nfs/dbraw/zinc/21/95/82/555219582.db2.gz RFZNJTWDJGZXAS-AREMUKBSSA-N 1 2 551.055 5.514 50 0 KKAALO COc1ccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)cc1OC ZINC000103032341 555219867 /nfs/dbraw/zinc/21/98/67/555219867.db2.gz QMLGOUGASLJCJE-UHFFFAOYSA-N 1 2 545.582 6.655 50 0 KKAALO COc1ccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)cc1OC ZINC000103032341 555219870 /nfs/dbraw/zinc/21/98/70/555219870.db2.gz QMLGOUGASLJCJE-UHFFFAOYSA-N 1 2 545.582 6.655 50 0 KKAALO Cc1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103032761 555220373 /nfs/dbraw/zinc/22/03/73/555220373.db2.gz PIPSIIXQOUAQGI-AREMUKBSSA-N 1 2 532.006 6.775 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103032885 555220462 /nfs/dbraw/zinc/22/04/62/555220462.db2.gz KWDIIIYISUCVBM-AREMUKBSSA-N 1 2 553.483 5.406 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033263 555220887 /nfs/dbraw/zinc/22/08/87/555220887.db2.gz MKOJSHZCXXRMEC-SANMLTNESA-N 1 2 535.493 5.266 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccccc5Cl)CC4)cc(C)[nH+]3)c2)C1 ZINC000103034294 555221923 /nfs/dbraw/zinc/22/19/23/555221923.db2.gz NFJWZOWHZLDAHU-VWLOTQADSA-N 1 2 594.181 5.473 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000103039989 555224516 /nfs/dbraw/zinc/22/45/16/555224516.db2.gz VRCFCHWKGKXOEO-RUZDIDTESA-N 1 2 547.483 5.518 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000103039989 555224518 /nfs/dbraw/zinc/22/45/18/555224518.db2.gz VRCFCHWKGKXOEO-RUZDIDTESA-N 1 2 547.483 5.518 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000103040593 555224884 /nfs/dbraw/zinc/22/48/84/555224884.db2.gz UGVKMTIVMFNWQE-UHFFFAOYSA-N 1 2 556.113 5.088 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000103040593 555224886 /nfs/dbraw/zinc/22/48/86/555224886.db2.gz UGVKMTIVMFNWQE-UHFFFAOYSA-N 1 2 556.113 5.088 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103041517 555225550 /nfs/dbraw/zinc/22/55/50/555225550.db2.gz YZBZEPCFXYOURV-UHFFFAOYSA-N 1 2 546.180 7.941 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103041517 555225554 /nfs/dbraw/zinc/22/55/54/555225554.db2.gz YZBZEPCFXYOURV-UHFFFAOYSA-N 1 2 546.180 7.941 50 0 KKAALO O=C(Nc1ccc(F)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103045783 555228143 /nfs/dbraw/zinc/22/81/43/555228143.db2.gz CGSCLYSNQXKCSX-VWLOTQADSA-N 1 2 535.969 6.606 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103046143 555228320 /nfs/dbraw/zinc/22/83/20/555228320.db2.gz GVJRHGMUHKRYKT-SANMLTNESA-N 1 2 563.503 5.044 50 0 KKAALO CCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1c(F)cccc1F ZINC000103074100 555253483 /nfs/dbraw/zinc/25/34/83/555253483.db2.gz MHAYLXSGVHNMQI-UHFFFAOYSA-N 1 2 558.500 7.627 50 0 KKAALO CCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1c(F)cccc1F ZINC000103074100 555253485 /nfs/dbraw/zinc/25/34/85/555253485.db2.gz MHAYLXSGVHNMQI-UHFFFAOYSA-N 1 2 558.500 7.627 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103075078 555254669 /nfs/dbraw/zinc/25/46/69/555254669.db2.gz QGMWSZYBEJCUMG-PMERELPUSA-N 1 2 551.108 5.766 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103075481 555254961 /nfs/dbraw/zinc/25/49/61/555254961.db2.gz LCQLKODNEZLGJT-SANMLTNESA-N 1 2 567.054 5.214 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103075507 555255115 /nfs/dbraw/zinc/25/51/15/555255115.db2.gz PWALLOBLTXLNDP-AREMUKBSSA-N 1 2 567.054 5.214 50 0 KKAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1 ZINC000103080379 555259225 /nfs/dbraw/zinc/25/92/25/555259225.db2.gz SXKLQGDLXYYUQR-UHFFFAOYSA-N 1 2 599.581 5.617 50 0 KKAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1 ZINC000103080379 555259227 /nfs/dbraw/zinc/25/92/27/555259227.db2.gz SXKLQGDLXYYUQR-UHFFFAOYSA-N 1 2 599.581 5.617 50 0 KKAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103091136 555270162 /nfs/dbraw/zinc/27/01/62/555270162.db2.gz JWWHUKABOVWAAV-UHFFFAOYSA-N 1 2 587.491 6.515 50 0 KKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000103091160 555270232 /nfs/dbraw/zinc/27/02/32/555270232.db2.gz RLGHGUVOCRTDIL-GDLZYMKVSA-N 1 2 544.664 5.256 50 0 KKAALO O=C(Nc1cc(F)ccc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103092445 555271379 /nfs/dbraw/zinc/27/13/79/555271379.db2.gz ZBYQNQWFKXLOHC-RUZDIDTESA-N 1 2 553.959 6.745 50 0 KKAALO O=C(NCc1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103092437 555271418 /nfs/dbraw/zinc/27/14/18/555271418.db2.gz GHZQOFFQNVTUGR-AREMUKBSSA-N 1 2 532.006 6.144 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000103112847 555286155 /nfs/dbraw/zinc/28/61/55/555286155.db2.gz NOJAXIAHYRNOOI-VWLOTQADSA-N 1 2 563.503 5.044 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103125164 555293226 /nfs/dbraw/zinc/29/32/26/555293226.db2.gz RQJXPNXTIGGJQJ-SSEXGKCCSA-N 1 2 579.118 5.544 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103137584 555307868 /nfs/dbraw/zinc/30/78/68/555307868.db2.gz BEGYXWGJTYTWLX-VWLOTQADSA-N 1 2 607.016 6.642 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)Nc3c(C)cccc3C)CC2)cc1 ZINC000103213969 555340505 /nfs/dbraw/zinc/34/05/05/555340505.db2.gz OLPLFRZUZPRZMC-UHFFFAOYSA-N 1 2 545.687 6.643 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000103296807 555354811 /nfs/dbraw/zinc/35/48/11/555354811.db2.gz XUGVTVHXSWDMET-UHFFFAOYSA-N 1 2 609.167 6.160 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000103296807 555354813 /nfs/dbraw/zinc/35/48/13/555354813.db2.gz XUGVTVHXSWDMET-UHFFFAOYSA-N 1 2 609.167 6.160 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@H](OC)C3)CC2)c1 ZINC000103371927 555367351 /nfs/dbraw/zinc/36/73/51/555367351.db2.gz GCGIGPZIBUTBBY-OFSOJUDTSA-N 1 2 552.719 5.835 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000103372948 555368121 /nfs/dbraw/zinc/36/81/21/555368121.db2.gz UWQFKXCEWJBYIP-UHFFFAOYSA-N 1 2 548.662 6.391 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103373108 555368321 /nfs/dbraw/zinc/36/83/21/555368321.db2.gz RZRRNBMYMXDBAM-UHFFFAOYSA-N 1 2 569.155 7.556 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000103373611 555368366 /nfs/dbraw/zinc/36/83/66/555368366.db2.gz YHENVBJKLGQCBR-MGBGTMOVSA-N 1 2 559.710 6.452 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103380138 555371495 /nfs/dbraw/zinc/37/14/95/555371495.db2.gz VHGHTTDIWQYUKG-UHFFFAOYSA-N 1 2 551.090 6.597 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000103386030 555373992 /nfs/dbraw/zinc/37/39/92/555373992.db2.gz NWQVGCUKBLAQJM-UHFFFAOYSA-N 1 2 571.146 6.445 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000103388101 555375049 /nfs/dbraw/zinc/37/50/49/555375049.db2.gz TXXJYITZHRVYPH-UHFFFAOYSA-N 1 2 599.562 7.315 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000103390919 555376013 /nfs/dbraw/zinc/37/60/13/555376013.db2.gz QHYJVOSQHUSBTN-UHFFFAOYSA-N 1 2 595.143 6.752 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000103391015 555376226 /nfs/dbraw/zinc/37/62/26/555376226.db2.gz WZOIZRVIQNPJMW-UHFFFAOYSA-N 1 2 565.117 6.987 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000103391772 555376359 /nfs/dbraw/zinc/37/63/59/555376359.db2.gz VULGKOGMBOENJY-UHFFFAOYSA-N 1 2 584.642 6.962 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000103392289 555376591 /nfs/dbraw/zinc/37/65/91/555376591.db2.gz SLHNQRGTYGAENA-UHFFFAOYSA-N 1 2 557.119 6.137 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)c1 ZINC000103392225 555376620 /nfs/dbraw/zinc/37/66/20/555376620.db2.gz ABZSLVFJMNHKDD-UHFFFAOYSA-N 1 2 548.609 6.140 50 0 KKAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103396504 555382208 /nfs/dbraw/zinc/38/22/08/555382208.db2.gz NFSLYBRPEBZDDB-UHFFFAOYSA-N 1 2 617.171 7.182 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103397567 555383370 /nfs/dbraw/zinc/38/33/70/555383370.db2.gz JPKOZZRGSLPCJE-UHFFFAOYSA-N 1 2 558.579 6.784 50 0 KKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398096 555384339 /nfs/dbraw/zinc/38/43/39/555384339.db2.gz PUSRCMYYONGPAC-UHFFFAOYSA-N 1 2 530.550 6.238 50 0 KKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398256 555384580 /nfs/dbraw/zinc/38/45/80/555384580.db2.gz YPUVOWDZSAGJKZ-UHFFFAOYSA-N 1 2 564.995 6.892 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000103398289 555384974 /nfs/dbraw/zinc/38/49/74/555384974.db2.gz XMQWWHQEWNESEP-UHFFFAOYSA-N 1 2 576.697 6.989 50 0 KKAALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398267 555385006 /nfs/dbraw/zinc/38/50/06/555385006.db2.gz DQAZEQHYUOAMMX-UHFFFAOYSA-N 1 2 558.579 6.784 50 0 KKAALO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398449 555385277 /nfs/dbraw/zinc/38/52/77/555385277.db2.gz QZASOYVKWOKTSQ-UHFFFAOYSA-N 1 2 564.736 6.390 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103403427 555389270 /nfs/dbraw/zinc/38/92/70/555389270.db2.gz KYRJBXGWFLBXSM-UHFFFAOYSA-N 1 2 558.579 6.784 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103410149 555395993 /nfs/dbraw/zinc/39/59/93/555395993.db2.gz SLFJLULKHPJZJH-XCZPVHLTSA-N 1 2 564.755 6.732 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)[C@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103418799 555398530 /nfs/dbraw/zinc/39/85/30/555398530.db2.gz NZPCZWQXDGFPJR-WNJJXGMVSA-N 1 2 570.709 6.056 50 0 KKAALO O=C(c1ccc(C(F)(F)F)cc1)N1CCc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N3CCCCC3)c2C1 ZINC000103418421 555398548 /nfs/dbraw/zinc/39/85/48/555398548.db2.gz NRWHRZDXSCFHLC-UHFFFAOYSA-N 1 2 550.629 5.011 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1 ZINC000103419009 555399081 /nfs/dbraw/zinc/39/90/81/555399081.db2.gz GXGUVKVIQMKLNS-DHUJRADRSA-N 1 2 603.763 6.248 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103424894 555405594 /nfs/dbraw/zinc/40/55/94/555405594.db2.gz PBTPVYIBYAGGCM-UHFFFAOYSA-N 1 2 573.722 7.241 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCC[NH+]1CCOCC1 ZINC000103427113 555408363 /nfs/dbraw/zinc/40/83/63/555408363.db2.gz RDXYVMWVMOTMIH-VWLOTQADSA-N 1 2 538.475 6.237 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103427999 555410021 /nfs/dbraw/zinc/41/00/21/555410021.db2.gz ZSPXEBIBGXOHIS-UHFFFAOYSA-N 1 2 551.090 6.678 50 0 KKAALO COCC(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103429640 555411953 /nfs/dbraw/zinc/41/19/53/555411953.db2.gz USKMGSPRNWOQKA-UHFFFAOYSA-N 1 2 526.534 5.117 50 0 KKAALO CC[NH+]1CCN(C(=O)c2csc(CN(CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000103432159 555413853 /nfs/dbraw/zinc/41/38/53/555413853.db2.gz MXYMOZHFVNSKHL-UHFFFAOYSA-N 1 2 573.206 6.799 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103432076 555413894 /nfs/dbraw/zinc/41/38/94/555413894.db2.gz FJDUJIYZUQNLDE-UHFFFAOYSA-N 1 2 567.158 7.346 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103432076 555413897 /nfs/dbraw/zinc/41/38/97/555413897.db2.gz FJDUJIYZUQNLDE-UHFFFAOYSA-N 1 2 567.158 7.346 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103436934 555418277 /nfs/dbraw/zinc/41/82/77/555418277.db2.gz CUQQEBBFNKQXKN-RUZDIDTESA-N 1 2 541.447 5.384 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103519434 555424918 /nfs/dbraw/zinc/42/49/18/555424918.db2.gz AQRNOAMLJKHOFE-HATVSKDLSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103519434 555424920 /nfs/dbraw/zinc/42/49/20/555424920.db2.gz AQRNOAMLJKHOFE-HATVSKDLSA-N 1 2 570.645 6.076 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103521668 555426452 /nfs/dbraw/zinc/42/64/52/555426452.db2.gz NEYJUINPJFJKDW-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103521668 555426458 /nfs/dbraw/zinc/42/64/58/555426458.db2.gz NEYJUINPJFJKDW-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000103523054 555427352 /nfs/dbraw/zinc/42/73/52/555427352.db2.gz BJBLNPCNODJRDX-IZJWOVIGSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000103523054 555427355 /nfs/dbraw/zinc/42/73/55/555427355.db2.gz BJBLNPCNODJRDX-IZJWOVIGSA-N 1 2 558.609 6.124 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103531905 555432304 /nfs/dbraw/zinc/43/23/04/555432304.db2.gz UMMQGOHIGAQDJS-RPWYQEBTSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103531905 555432306 /nfs/dbraw/zinc/43/23/06/555432306.db2.gz UMMQGOHIGAQDJS-RPWYQEBTSA-N 1 2 584.672 6.464 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102565426 571361412 /nfs/dbraw/zinc/36/14/12/571361412.db2.gz SKRGWIREXNZEQW-UOWMXVQPSA-N 1 2 556.637 6.760 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102565426 571361413 /nfs/dbraw/zinc/36/14/13/571361413.db2.gz SKRGWIREXNZEQW-UOWMXVQPSA-N 1 2 556.637 6.760 50 0 KKAALO O=C1CC(c2ccccc2)CC(=O)C1C(c1ccc(OCC[NH+]2CCOCC2)cc1)C1C(=O)CC(c2ccccc2)CC1=O ZINC000103994608 571370979 /nfs/dbraw/zinc/37/09/79/571370979.db2.gz HXSJSWALXCISRU-UHFFFAOYSA-N 1 2 593.720 5.145 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104075946 571372314 /nfs/dbraw/zinc/37/23/14/571372314.db2.gz FZDYDBZLNGWCSE-OKMWDITESA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104075946 571372315 /nfs/dbraw/zinc/37/23/15/571372315.db2.gz FZDYDBZLNGWCSE-OKMWDITESA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000104105222 571373971 /nfs/dbraw/zinc/37/39/71/571373971.db2.gz XTCJKEOGQONHSE-KCQQKVKYSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000104105222 571373973 /nfs/dbraw/zinc/37/39/73/571373973.db2.gz XTCJKEOGQONHSE-KCQQKVKYSA-N 1 2 556.618 5.686 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3ccc(C)cc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966822 571388698 /nfs/dbraw/zinc/38/86/98/571388698.db2.gz ICXWZNRJEKIEDS-ZEQKJWHPSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3ccc(C)cc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966822 571388699 /nfs/dbraw/zinc/38/86/99/571388699.db2.gz ICXWZNRJEKIEDS-ZEQKJWHPSA-N 1 2 503.643 5.470 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000105061093 571391102 /nfs/dbraw/zinc/39/11/02/571391102.db2.gz IOAPQNKGSXJJIU-WXTAPIANSA-N 1 2 527.065 5.253 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000105061093 571391104 /nfs/dbraw/zinc/39/11/04/571391104.db2.gz IOAPQNKGSXJJIU-WXTAPIANSA-N 1 2 527.065 5.253 50 0 KKAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OCc1ccccc1 ZINC000106431492 571412599 /nfs/dbraw/zinc/41/25/99/571412599.db2.gz PWHSZBQQRYLWQP-XIFFEERXSA-N 1 2 621.753 6.387 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000107133633 571419822 /nfs/dbraw/zinc/41/98/22/571419822.db2.gz URQWWRZYQPVYAU-UHFFFAOYSA-N 1 2 560.645 7.015 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000108822747 571426723 /nfs/dbraw/zinc/42/67/23/571426723.db2.gz QEEAAQGDILYPHQ-HHHXNRCGSA-N 1 2 535.610 5.679 50 0 KKAALO O=C(NCC[NH+]1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)N1c2ccccc2Sc2ccccc21 ZINC000113480915 571439030 /nfs/dbraw/zinc/43/90/30/571439030.db2.gz KIQMYDPGCJFATN-UHFFFAOYSA-N 1 2 579.751 7.039 50 0 KKAALO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@@H]32)C1 ZINC000118915771 571443966 /nfs/dbraw/zinc/44/39/66/571443966.db2.gz KAGXMVQQPAECLR-NVLIRETOSA-N 1 2 548.768 7.264 50 0 KKAALO O=C(Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1C[NH+]1CCCCC1)c1ccc(Cl)cc1Cl ZINC000150389725 571472008 /nfs/dbraw/zinc/47/20/08/571472008.db2.gz HHOVUUUNUVFSEI-UHFFFAOYSA-N 1 2 626.842 8.769 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H]3c4ccccc4C=C[N@@H+]3[C@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000150397269 571476912 /nfs/dbraw/zinc/47/69/12/571476912.db2.gz OWJRQVYHNYBVOR-OKMWDITESA-N 1 2 665.540 6.457 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H]3c4ccccc4C=C[N@H+]3[C@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000150397269 571476914 /nfs/dbraw/zinc/47/69/14/571476914.db2.gz OWJRQVYHNYBVOR-OKMWDITESA-N 1 2 665.540 6.457 50 0 KKAALO COc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2NCCc2ccc(OC)c(OC)c2)c1 ZINC000150407848 571480465 /nfs/dbraw/zinc/48/04/65/571480465.db2.gz UFJVMKILPIUHAC-UHFFFAOYSA-N 1 2 644.794 5.126 50 0 KKAALO COC(=O)c1ccccc1CS(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150457894 571505196 /nfs/dbraw/zinc/50/51/96/571505196.db2.gz WKKIIJZYMZBYJT-UHFFFAOYSA-N 1 2 636.799 6.317 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1c(Br)cc(Br)cc1Br ZINC000150460499 571506036 /nfs/dbraw/zinc/50/60/36/571506036.db2.gz PUFDGRHWGQSTPN-UHFFFAOYSA-N 1 2 632.563 6.487 50 0 KKAALO O=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1)N1c2ccccc2CCc2ccccc21 ZINC000150483956 571514563 /nfs/dbraw/zinc/51/45/63/571514563.db2.gz DASDGBSFRUSGME-UUWRZZSWSA-N 1 2 704.874 5.775 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643685 571524821 /nfs/dbraw/zinc/52/48/21/571524821.db2.gz XLXDYYVYXBCALJ-HKBQPEDESA-N 1 2 760.942 7.443 50 0 KKAALO COc1ccc2cc([C@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)c(N3CCCCC3)[nH+]c2c1 ZINC000263587984 572126588 /nfs/dbraw/zinc/12/65/88/572126588.db2.gz NSXMOYGVKFELTB-RUZDIDTESA-N 1 2 516.645 6.711 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1Br ZINC000229591747 572154444 /nfs/dbraw/zinc/15/44/44/572154444.db2.gz GLCDHFYSOJXWLM-IDFSYQMWSA-N 1 2 605.488 6.439 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1Br ZINC000229591747 572154449 /nfs/dbraw/zinc/15/44/49/572154449.db2.gz GLCDHFYSOJXWLM-IDFSYQMWSA-N 1 2 605.488 6.439 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229608031 572155659 /nfs/dbraw/zinc/15/56/59/572155659.db2.gz ALXHJQCNRVTVDH-IZJWOVIGSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229608031 572155667 /nfs/dbraw/zinc/15/56/67/572155667.db2.gz ALXHJQCNRVTVDH-IZJWOVIGSA-N 1 2 609.509 7.374 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229608957 572155965 /nfs/dbraw/zinc/15/59/65/572155965.db2.gz XSWDFWVEFIXRBE-CPJIJYJCSA-N 1 2 633.498 6.356 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229608957 572155971 /nfs/dbraw/zinc/15/59/71/572155971.db2.gz XSWDFWVEFIXRBE-CPJIJYJCSA-N 1 2 633.498 6.356 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229612137 572156369 /nfs/dbraw/zinc/15/63/69/572156369.db2.gz HHXFUJSDCGISHF-ZANBNESNSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229612137 572156372 /nfs/dbraw/zinc/15/63/72/572156372.db2.gz HHXFUJSDCGISHF-ZANBNESNSA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000229612564 572156422 /nfs/dbraw/zinc/15/64/22/572156422.db2.gz VUXCVIFVOBXIQC-DIMQNKOASA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000229612564 572156426 /nfs/dbraw/zinc/15/64/26/572156426.db2.gz VUXCVIFVOBXIQC-DIMQNKOASA-N 1 2 552.845 5.661 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000229616834 572157089 /nfs/dbraw/zinc/15/70/89/572157089.db2.gz VVSYZUVJILOPAQ-IZJWOVIGSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000229616834 572157091 /nfs/dbraw/zinc/15/70/91/572157091.db2.gz VVSYZUVJILOPAQ-IZJWOVIGSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000229615736 572157118 /nfs/dbraw/zinc/15/71/18/572157118.db2.gz PMLQCFRCIHRQEF-NIKYWZLZSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000229615736 572157124 /nfs/dbraw/zinc/15/71/24/572157124.db2.gz PMLQCFRCIHRQEF-NIKYWZLZSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000229629066 572157817 /nfs/dbraw/zinc/15/78/17/572157817.db2.gz YXXNPRGUKZSGPT-CPJIJYJCSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000229629066 572157822 /nfs/dbraw/zinc/15/78/22/572157822.db2.gz YXXNPRGUKZSGPT-CPJIJYJCSA-N 1 2 574.608 5.825 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229822090 572160403 /nfs/dbraw/zinc/16/04/03/572160403.db2.gz HWLZFNGKLIGLMZ-CSBHBGLHSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229822090 572160409 /nfs/dbraw/zinc/16/04/09/572160409.db2.gz HWLZFNGKLIGLMZ-CSBHBGLHSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229889742 572165605 /nfs/dbraw/zinc/16/56/05/572165605.db2.gz UIOGEXJBGYNMDY-KEZOAJOQSA-N 1 2 555.915 5.652 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229889742 572165610 /nfs/dbraw/zinc/16/56/10/572165610.db2.gz UIOGEXJBGYNMDY-KEZOAJOQSA-N 1 2 555.915 5.652 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229981696 572176840 /nfs/dbraw/zinc/17/68/40/572176840.db2.gz HHXFUJSDCGISHF-BVHQZVKASA-N 1 2 576.450 5.826 50 0 KKAALO O=C(c1cccnc1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229981696 572176842 /nfs/dbraw/zinc/17/68/42/572176842.db2.gz HHXFUJSDCGISHF-BVHQZVKASA-N 1 2 576.450 5.826 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000229995515 572177209 /nfs/dbraw/zinc/17/72/09/572177209.db2.gz ZRULEWIEPMSUTB-XMFJDCMESA-N 1 2 554.646 6.375 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000229995515 572177211 /nfs/dbraw/zinc/17/72/11/572177211.db2.gz ZRULEWIEPMSUTB-XMFJDCMESA-N 1 2 554.646 6.375 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230018348 572179197 /nfs/dbraw/zinc/17/91/97/572179197.db2.gz GZBQTBKLJFKHPL-FVYOSNSJSA-N 1 2 575.020 6.050 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230018348 572179200 /nfs/dbraw/zinc/17/92/00/572179200.db2.gz GZBQTBKLJFKHPL-FVYOSNSJSA-N 1 2 575.020 6.050 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245245208 572217132 /nfs/dbraw/zinc/21/71/32/572217132.db2.gz BYKGXLRGQFNAQI-NLCLVCPQSA-N 1 2 558.703 6.928 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245245208 572217135 /nfs/dbraw/zinc/21/71/35/572217135.db2.gz BYKGXLRGQFNAQI-NLCLVCPQSA-N 1 2 558.703 6.928 50 0 KKAALO CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245245208 572217138 /nfs/dbraw/zinc/21/71/38/572217138.db2.gz BYKGXLRGQFNAQI-NLCLVCPQSA-N 1 2 558.703 6.928 50 0 KKAALO CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245245208 572217141 /nfs/dbraw/zinc/21/71/41/572217141.db2.gz BYKGXLRGQFNAQI-NLCLVCPQSA-N 1 2 558.703 6.928 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000245245585 572217752 /nfs/dbraw/zinc/21/77/52/572217752.db2.gz DRKWHMYCGUOUMF-LXEATBNUSA-N 1 2 552.845 5.661 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245311903 572229318 /nfs/dbraw/zinc/22/93/18/572229318.db2.gz QPIBBDVPANURMU-VPBXCIAMSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245311903 572229320 /nfs/dbraw/zinc/22/93/20/572229320.db2.gz QPIBBDVPANURMU-VPBXCIAMSA-N 1 2 534.399 5.156 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000245327554 572234138 /nfs/dbraw/zinc/23/41/38/572234138.db2.gz KJPWSPVSZGFVNS-KCWXNJEJSA-N 1 2 533.713 5.505 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000245327554 572234143 /nfs/dbraw/zinc/23/41/43/572234143.db2.gz KJPWSPVSZGFVNS-KCWXNJEJSA-N 1 2 533.713 5.505 50 0 KKAALO CC[C@@H](C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000245329698 572236155 /nfs/dbraw/zinc/23/61/55/572236155.db2.gz VQCXRFFFOWXETK-VAVYLYDRSA-N 1 2 519.686 5.089 50 0 KKAALO CC[C@@H](C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000245329698 572236156 /nfs/dbraw/zinc/23/61/56/572236156.db2.gz VQCXRFFFOWXETK-VAVYLYDRSA-N 1 2 519.686 5.089 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247812872 572245320 /nfs/dbraw/zinc/24/53/20/572245320.db2.gz BOKJXXZRQBPMRC-GGVMLGSCSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247812872 572245322 /nfs/dbraw/zinc/24/53/22/572245322.db2.gz BOKJXXZRQBPMRC-GGVMLGSCSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247848132 572246397 /nfs/dbraw/zinc/24/63/97/572246397.db2.gz HSBCWTOZLIASCS-GYPIRZFJSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247848132 572246398 /nfs/dbraw/zinc/24/63/98/572246398.db2.gz HSBCWTOZLIASCS-GYPIRZFJSA-N 1 2 599.901 7.629 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000248124551 572254383 /nfs/dbraw/zinc/25/43/83/572254383.db2.gz GUASAZBYALXHIT-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000248124551 572254385 /nfs/dbraw/zinc/25/43/85/572254385.db2.gz GUASAZBYALXHIT-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248142878 572255253 /nfs/dbraw/zinc/25/52/53/572255253.db2.gz QTOLMJJMCLDIKN-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248142878 572255254 /nfs/dbraw/zinc/25/52/54/572255254.db2.gz QTOLMJJMCLDIKN-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000248155759 572255891 /nfs/dbraw/zinc/25/58/91/572255891.db2.gz YXXNPRGUKZSGPT-ZGFYEYRMSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000248155759 572255893 /nfs/dbraw/zinc/25/58/93/572255893.db2.gz YXXNPRGUKZSGPT-ZGFYEYRMSA-N 1 2 574.608 5.825 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248379299 572258531 /nfs/dbraw/zinc/25/85/31/572258531.db2.gz MLDICEQIRNJFDZ-JXFTZBDYSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248379299 572258532 /nfs/dbraw/zinc/25/85/32/572258532.db2.gz MLDICEQIRNJFDZ-JXFTZBDYSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248379925 572258600 /nfs/dbraw/zinc/25/86/00/572258600.db2.gz OJMYCQKZQFOINS-JXFTZBDYSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248379925 572258601 /nfs/dbraw/zinc/25/86/01/572258601.db2.gz OJMYCQKZQFOINS-JXFTZBDYSA-N 1 2 575.064 6.720 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253373775 572282186 /nfs/dbraw/zinc/28/21/86/572282186.db2.gz KBTBOHIOFMNNPB-HQMQMYHNSA-N 1 2 560.675 6.519 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253373775 572282187 /nfs/dbraw/zinc/28/21/87/572282187.db2.gz KBTBOHIOFMNNPB-HQMQMYHNSA-N 1 2 560.675 6.519 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253487256 572290317 /nfs/dbraw/zinc/29/03/17/572290317.db2.gz HUUQWSQNLAVVGP-ACZXLBTNSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253487256 572290319 /nfs/dbraw/zinc/29/03/19/572290319.db2.gz HUUQWSQNLAVVGP-ACZXLBTNSA-N 1 2 589.047 6.247 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000253488031 572291172 /nfs/dbraw/zinc/29/11/72/572291172.db2.gz VUIKFZDLADUMFA-FZTAYZORSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000253488031 572291173 /nfs/dbraw/zinc/29/11/73/572291173.db2.gz VUIKFZDLADUMFA-FZTAYZORSA-N 1 2 566.872 5.970 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253488203 572291471 /nfs/dbraw/zinc/29/14/71/572291471.db2.gz ZMFOJBQXCKGMBF-MXMCVKMKSA-N 1 2 584.628 5.602 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253488203 572291472 /nfs/dbraw/zinc/29/14/72/572291472.db2.gz ZMFOJBQXCKGMBF-MXMCVKMKSA-N 1 2 584.628 5.602 50 0 KKAALO CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253503843 572296194 /nfs/dbraw/zinc/29/61/94/572296194.db2.gz AHKXIQGCXFDYPT-KSBYXZIWSA-N 1 2 527.834 7.662 50 0 KKAALO O=C1c2cccc(N3CC[NH+](Cc4cccn4-c4nccs4)CC3)c2C(=O)N1Cc1cc2ccccc2s1 ZINC000101866829 1069821276 /nfs/dbraw/zinc/82/12/76/1069821276.db2.gz QMCQVNCHBKLDKE-UHFFFAOYSA-N 1 2 539.686 5.267 50 0 KKAALO C[NH+]1C(c2ccccc2)=CC(=C/C=C/C=C2c3cc(S(=O)(=O)Oc4ccccc4)ccc3-c3ccc(S(=O)(=O)Oc4ccccc4)cc32)C=C1c1ccccc1 ZINC000685944291 1070941159 /nfs/dbraw/zinc/94/11/59/1070941159.db2.gz BKLJZMKTUAKBTA-CCEZHUSRSA-N 1 2 773.932 10.144 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc(C(C)(C)C)n3)cc2)CC1 ZINC000150516101 1071085703 /nfs/dbraw/zinc/08/57/03/1071085703.db2.gz PNOXCDQBEORHPZ-UHFFFAOYSA-N 1 2 659.853 5.533 50 0 KKAALO CCn1c(=O)/c(=C(\C=C2/Sc3cc(/C=C\c4ccccc4)ccc3N2CC)c2ccccc2)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000150646062 1071176503 /nfs/dbraw/zinc/17/65/03/1071176503.db2.gz OPWWRGCGDTXENT-QSIRRFENSA-N 1 2 773.085 10.304 50 0 KKAALO Cc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[N@@H+]2CCc4ccccc4C2)C3=O)cc1Br ZINC000001066395 551601925 /nfs/dbraw/zinc/60/19/25/551601925.db2.gz RAGJEHYWQRSLBV-HHHXNRCGSA-N 1 2 534.479 5.053 50 0 KKAALO Cc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[N@H+]2CCc4ccccc4C2)C3=O)cc1Br ZINC000001066395 551601928 /nfs/dbraw/zinc/60/19/28/551601928.db2.gz RAGJEHYWQRSLBV-HHHXNRCGSA-N 1 2 534.479 5.053 50 0 KKAALO S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000001188816 551621726 /nfs/dbraw/zinc/62/17/26/551621726.db2.gz DXEANZGNPGMZQE-UHFFFAOYSA-N 1 2 502.647 5.878 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Br)cc4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000001237238 551630006 /nfs/dbraw/zinc/63/00/06/551630006.db2.gz RMKJRAQBBMPVKR-UHFFFAOYSA-N 1 2 575.941 5.582 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Br)cc4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000001237238 551630008 /nfs/dbraw/zinc/63/00/08/551630008.db2.gz RMKJRAQBBMPVKR-UHFFFAOYSA-N 1 2 575.941 5.582 50 0 KKAALO c1ccc2c(c1)cccc2CSc1nc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1 ZINC000001413789 551666040 /nfs/dbraw/zinc/66/60/40/551666040.db2.gz JNDCDNXYHNVEFP-UHFFFAOYSA-N 1 2 571.732 5.344 50 0 KKAALO CCOC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000002063477 551744552 /nfs/dbraw/zinc/74/45/52/551744552.db2.gz PHUTXUHKXBDLHW-RUZDIDTESA-N 1 2 539.426 5.521 50 0 KKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1cccc(Br)c1 ZINC000002249531 551801148 /nfs/dbraw/zinc/80/11/48/551801148.db2.gz YMHQTGKBCNDSEK-GOTSBHOMSA-N 1 2 509.766 6.046 50 0 KKAALO Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000002320216 552093887 /nfs/dbraw/zinc/09/38/87/552093887.db2.gz MSXYTGCKDUJARQ-ANYBSYGZSA-N 1 2 530.632 5.022 50 0 KKAALO Cc1cc(Br)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(Br)c1 ZINC000002454196 552124367 /nfs/dbraw/zinc/12/43/67/552124367.db2.gz FEOBOOYGEXXXLT-UHFFFAOYSA-N 1 2 533.249 5.380 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000002629364 552139539 /nfs/dbraw/zinc/13/95/39/552139539.db2.gz QDMYLEGQJPKNFO-CYBMUJFWSA-N 1 2 551.500 6.190 50 0 KKAALO CC[C@@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000002657574 552149657 /nfs/dbraw/zinc/14/96/57/552149657.db2.gz ZQASYMCGVCKJGH-IBGZPJMESA-N 1 2 512.001 5.742 50 0 KKAALO CC[C@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1Cc1ccccc1)[NH+](C)C ZINC000002660628 552150313 /nfs/dbraw/zinc/15/03/13/552150313.db2.gz LEYDRTNITHMRJI-OAQYLSRUSA-N 1 2 510.664 5.333 50 0 KKAALO COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000002689661 552157970 /nfs/dbraw/zinc/15/79/70/552157970.db2.gz KCEISOOOHBCREP-XMMPIXPASA-N 1 2 525.399 5.131 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)c1cccc(C)c1 ZINC000002973497 552245172 /nfs/dbraw/zinc/24/51/72/552245172.db2.gz YEWOJXFCYYWRPI-UHFFFAOYSA-N 1 2 521.086 5.342 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)c1cccc(C)c1 ZINC000002973497 552245175 /nfs/dbraw/zinc/24/51/75/552245175.db2.gz YEWOJXFCYYWRPI-UHFFFAOYSA-N 1 2 521.086 5.342 50 0 KKAALO COc1ccc(Cn2c(C)[nH+]c3c2cc(C)c(C)c3NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000003133395 552292647 /nfs/dbraw/zinc/29/26/47/552292647.db2.gz LNNLQUUSCVUIBZ-UHFFFAOYSA-N 1 2 503.546 5.838 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 ZINC000003274796 552333573 /nfs/dbraw/zinc/33/35/73/552333573.db2.gz YOEUDOQHHXWOEB-UHFFFAOYSA-N 1 2 544.702 5.095 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 ZINC000003274796 552333574 /nfs/dbraw/zinc/33/35/74/552333574.db2.gz YOEUDOQHHXWOEB-UHFFFAOYSA-N 1 2 544.702 5.095 50 0 KKAALO CCOc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000003290271 552340453 /nfs/dbraw/zinc/34/04/53/552340453.db2.gz PKIOEZXPHSKROH-HKBQPEDESA-N 1 2 511.629 7.197 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(C)C)cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003290214 552340482 /nfs/dbraw/zinc/34/04/82/552340482.db2.gz AMEUHYBXESEOSO-YTTGMZPUSA-N 1 2 509.657 7.921 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003452534 552389124 /nfs/dbraw/zinc/38/91/24/552389124.db2.gz QHIYRDBAALREAS-OAHLLOKOSA-N 1 2 563.022 5.599 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003452534 552389126 /nfs/dbraw/zinc/38/91/26/552389126.db2.gz QHIYRDBAALREAS-OAHLLOKOSA-N 1 2 563.022 5.599 50 0 KKAALO COc1ccc([C@@H](CNC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)c2c[nH]c3ccccc32)cc1 ZINC000003486778 552390402 /nfs/dbraw/zinc/39/04/02/552390402.db2.gz GZQJVZULEZZSLR-SSEXGKCCSA-N 1 2 566.705 6.845 50 0 KKAALO COc1ccc([C@@H](CNC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)c2c[nH]c3ccccc32)cc1 ZINC000003486778 552390403 /nfs/dbraw/zinc/39/04/03/552390403.db2.gz GZQJVZULEZZSLR-SSEXGKCCSA-N 1 2 566.705 6.845 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12 ZINC000004788241 552482688 /nfs/dbraw/zinc/48/26/88/552482688.db2.gz BITATFAVNLETJB-FGZHOGPDSA-N 1 2 531.676 5.232 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(I)c2)c(OC)cc1Cl ZINC000005918508 552511657 /nfs/dbraw/zinc/51/16/57/552511657.db2.gz GPHZGURPWHKBRU-XMMPIXPASA-N 1 2 600.844 6.239 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3cc(F)ccc3C)c2cc1OC ZINC000006058728 552520809 /nfs/dbraw/zinc/52/08/09/552520809.db2.gz XFAPMLLSTIDWMJ-UHFFFAOYSA-N 1 2 526.586 5.108 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc(OC)c4ccccc43)c2cc1OC ZINC000006058691 552520907 /nfs/dbraw/zinc/52/09/07/552520907.db2.gz BMMLSPGYNLVQDD-UHFFFAOYSA-N 1 2 574.655 5.823 50 0 biogenic KKAALO CCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006072793 552521305 /nfs/dbraw/zinc/52/13/05/552521305.db2.gz KUUNNFVFIJOFDD-UHFFFAOYSA-N 1 2 541.515 6.710 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000006171655 552558644 /nfs/dbraw/zinc/55/86/44/552558644.db2.gz CVTAFAPREBBBRG-HXUWFJFHSA-N 1 2 552.911 5.122 50 0 KKAALO Clc1ccc([C@H]2[C@H](n3cc[nH+]c3)C(c3ccc(Br)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008411877 553009656 /nfs/dbraw/zinc/00/96/56/553009656.db2.gz KGBQLRVREQTODQ-BJKOFHAPSA-N 1 2 546.683 7.813 50 0 KKAALO O=C(c1nn2c(nc(-c3cc(Br)cs3)cc2C(F)(F)F)c1Br)N1CC[NH+](Cc2ccccc2)CC1 ZINC000008435273 553030126 /nfs/dbraw/zinc/03/01/26/553030126.db2.gz SJWXXQVIMCNZEN-UHFFFAOYSA-N 1 2 629.300 5.960 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3ccccc3C)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000008595415 553088995 /nfs/dbraw/zinc/08/89/95/553088995.db2.gz RIIMNNYJHXFTQF-UHFFFAOYSA-N 1 2 567.675 5.235 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2n1 ZINC000008609647 553100177 /nfs/dbraw/zinc/10/01/77/553100177.db2.gz FBOXLJMWYXIVBF-UHFFFAOYSA-N 1 2 561.593 5.928 50 0 KKAALO Clc1ccccc1COc1ccc([C@@H]2NN=C3N=C(Nc4ccccc4)[NH+]=C(N4CCCCC4)N32)cc1 ZINC000008695634 553122499 /nfs/dbraw/zinc/12/24/99/553122499.db2.gz QLLWREVINPGERE-RUZDIDTESA-N 1 2 514.033 5.417 50 0 KKAALO CC[C@H](C(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21)c1ccccc1 ZINC000008964906 553194790 /nfs/dbraw/zinc/19/47/90/553194790.db2.gz NQCRBICRTDAJTO-QFIPXVFZSA-N 1 2 500.595 5.992 50 0 biogenic KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(C(C)(C)C)cc3)n2n1 ZINC000009472085 553270109 /nfs/dbraw/zinc/27/01/09/553270109.db2.gz HFNWTCHEQLMVSK-UHFFFAOYSA-N 1 2 506.679 6.768 50 0 KKAALO COc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@H](C)C4)cc(C)c3c2)cc1OC ZINC000009598366 553284506 /nfs/dbraw/zinc/28/45/06/553284506.db2.gz AULDGWHRGBLMEZ-KDURUIRLSA-N 1 2 504.631 5.400 50 0 KKAALO C[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000009891908 553314583 /nfs/dbraw/zinc/31/45/83/553314583.db2.gz HBBDJSRKEQVKKR-QFIPXVFZSA-N 1 2 523.662 5.467 50 0 KKAALO O=C(CN1C(=O)c2ccccc2[C@@H]1c1c2ccccc2[nH]c1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009934496 553317998 /nfs/dbraw/zinc/31/79/98/553317998.db2.gz SMBAYOGUTDBERQ-JGCGQSQUSA-N 1 2 527.628 5.124 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CC34CC5CC(CC(C5)C3)C4)c2cc1OC ZINC000012419769 553365657 /nfs/dbraw/zinc/36/56/57/553365657.db2.gz BQXLBZXMGVFBAD-UHFFFAOYSA-N 1 2 530.665 6.405 50 0 KKAALO Cc1[nH+]c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)ccc2n1-c1ccccc1 ZINC000012523759 553383170 /nfs/dbraw/zinc/38/31/70/553383170.db2.gz YBQKBDZHCWFUDA-UHFFFAOYSA-N 1 2 522.630 5.728 50 0 KKAALO CC[C@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1C1CCCCC1)[NH+](C)C ZINC000012542718 553390851 /nfs/dbraw/zinc/39/08/51/553390851.db2.gz ANSFXTYGQZPEQP-HXUWFJFHSA-N 1 2 502.685 5.789 50 0 KKAALO O=C(c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)N1CC[NH+](CCc2ccccc2C(F)(F)F)CC1 ZINC000012959164 553430263 /nfs/dbraw/zinc/43/02/63/553430263.db2.gz RORGSAZQHVGIDU-UHFFFAOYSA-N 1 2 538.397 5.223 50 0 KKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000013321184 553458426 /nfs/dbraw/zinc/45/84/26/553458426.db2.gz SCPRIMZODMMHEL-UHFFFAOYSA-N 1 2 522.468 5.692 50 0 KKAALO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000014128869 553501459 /nfs/dbraw/zinc/50/14/59/553501459.db2.gz JPEMSRTWLDNJJS-UHFFFAOYSA-N 1 2 505.665 6.020 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000015911222 553541110 /nfs/dbraw/zinc/54/11/10/553541110.db2.gz KCTYKNJVCVBWKM-GDLZYMKVSA-N 1 2 502.021 7.451 50 0 KKAALO CCCCCOc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[N@@H+]2CCc4ccccc4C2)C3=O)cc1 ZINC000016638622 553570529 /nfs/dbraw/zinc/57/05/29/553570529.db2.gz JCUJMSKQCNUSOK-HKBQPEDESA-N 1 2 527.690 5.551 50 0 KKAALO CCCCCOc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[N@H+]2CCc4ccccc4C2)C3=O)cc1 ZINC000016638622 553570530 /nfs/dbraw/zinc/57/05/30/553570530.db2.gz JCUJMSKQCNUSOK-HKBQPEDESA-N 1 2 527.690 5.551 50 0 KKAALO CCCCCOc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[N@@H+]2CCc4ccccc4C2)C3=O)cc1 ZINC000016638624 553570548 /nfs/dbraw/zinc/57/05/48/553570548.db2.gz JCUJMSKQCNUSOK-WJOKGBTCSA-N 1 2 527.690 5.551 50 0 KKAALO CCCCCOc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[N@H+]2CCc4ccccc4C2)C3=O)cc1 ZINC000016638624 553570550 /nfs/dbraw/zinc/57/05/50/553570550.db2.gz JCUJMSKQCNUSOK-WJOKGBTCSA-N 1 2 527.690 5.551 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000020169529 553601740 /nfs/dbraw/zinc/60/17/40/553601740.db2.gz HERLTTBSSJXNPR-MFMCTBQISA-N 1 2 516.638 5.429 50 0 KKAALO CCC[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(C)cc4)c(=O)c32)C1 ZINC000019814788 553618771 /nfs/dbraw/zinc/61/87/71/553618771.db2.gz MIENFSSQSHEMRT-UHFFFAOYSA-N 1 2 524.111 6.152 50 0 KKAALO CCC[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(C)cc4)c(=O)c32)C1 ZINC000019814788 553618774 /nfs/dbraw/zinc/61/87/74/553618774.db2.gz MIENFSSQSHEMRT-UHFFFAOYSA-N 1 2 524.111 6.152 50 0 KKAALO Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3nc4ccccc4n3CC[NH+]3CCOCC3)o2)c1 ZINC000019832241 553623088 /nfs/dbraw/zinc/62/30/88/553623088.db2.gz AQWABBYWKFCHKN-UHFFFAOYSA-N 1 2 502.615 5.225 50 0 KKAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@H+](C)CC3)OCO2 ZINC000070707742 553631508 /nfs/dbraw/zinc/63/15/08/553631508.db2.gz MPVUVOBRYCOPDY-HKYZTOMYSA-N 1 2 530.456 5.595 50 0 biogenic KKAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@@H+](C)CC3)OCO2 ZINC000070707742 553631511 /nfs/dbraw/zinc/63/15/11/553631511.db2.gz MPVUVOBRYCOPDY-HKYZTOMYSA-N 1 2 530.456 5.595 50 0 biogenic KKAALO [NH2+]=c1n(CCOc2ccc(Br)cc2)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000019901160 553632913 /nfs/dbraw/zinc/63/29/13/553632913.db2.gz CVAXFIHTTDNZNF-UHFFFAOYSA-N 1 2 501.222 5.575 50 0 KKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4cc(C(F)(F)F)ccc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000020410855 553645862 /nfs/dbraw/zinc/64/58/62/553645862.db2.gz UTDMXNHYXWCBLG-KRWDZBQOSA-N 1 2 507.892 6.158 50 0 biogenic KKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4cc(C(F)(F)F)ccc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000020410855 553645866 /nfs/dbraw/zinc/64/58/66/553645866.db2.gz UTDMXNHYXWCBLG-KRWDZBQOSA-N 1 2 507.892 6.158 50 0 biogenic KKAALO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH+]3CCN(c4ccccc4F)CC3)cc21 ZINC000020440031 553649254 /nfs/dbraw/zinc/64/92/54/553649254.db2.gz HRWYSMDMRHLCAI-RUZDIDTESA-N 1 2 515.629 5.151 50 0 KKAALO COc1cccc(Cc2c[nH+]c([C@H](O)c3ccc(Cl)cc3)c3c2cc(OC)c(OC)c3OC)c1OC ZINC000072446979 553652142 /nfs/dbraw/zinc/65/21/42/553652142.db2.gz JHHSMANMFYZIRM-RUZDIDTESA-N 1 2 509.986 5.604 50 0 KKAALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020467881 553657131 /nfs/dbraw/zinc/65/71/31/553657131.db2.gz XEZMUFODNICXKW-JOCHJYFZSA-N 1 2 533.713 6.249 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)c(OC)c1OC ZINC000079194283 553669281 /nfs/dbraw/zinc/66/92/81/553669281.db2.gz JKPYJRGNAAFGND-AQUHWRJPSA-N 1 2 640.906 5.764 50 0 biogenic KKAALO COc1cc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc(OC)c1OC ZINC000020532811 553670311 /nfs/dbraw/zinc/67/03/11/553670311.db2.gz GPIYMJCXMQTYGG-UHFFFAOYSA-N 1 2 511.500 6.584 50 0 KKAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCN(c5c(C)cccc5C)CC4)ccc3c2=O)c1 ZINC000084219609 553677258 /nfs/dbraw/zinc/67/72/58/553677258.db2.gz AEZAVGDWBUVJDF-RUZDIDTESA-N 1 2 528.649 5.381 50 0 KKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=O)Nc1ccc(Cl)c(Cl)c1)CC(C)(C)O2 ZINC000020725633 553689883 /nfs/dbraw/zinc/68/98/83/553689883.db2.gz PDPPICJRMVZCSG-QHCPKHFHSA-N 1 2 522.473 5.861 50 0 KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(Cl)cc3OC)oc21 ZINC000020729904 553691500 /nfs/dbraw/zinc/69/15/00/553691500.db2.gz KEARBSBGXGJDFZ-GOSISDBHSA-N 1 2 518.079 5.586 50 0 KKAALO CCCC1=Nc2cc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2Sc2ccccc21 ZINC000085961643 553692593 /nfs/dbraw/zinc/69/25/93/553692593.db2.gz YKBFJKPINWYLFT-UHFFFAOYSA-N 1 2 519.114 6.278 50 0 KKAALO CCOc1ccc(CCNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000021161940 553708319 /nfs/dbraw/zinc/70/83/19/553708319.db2.gz DKQXEJKDNQRIHW-UHFFFAOYSA-N 1 2 500.618 5.198 50 0 KKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3F)CC2)cc1 ZINC000021162455 553708592 /nfs/dbraw/zinc/70/85/92/553708592.db2.gz ZHTXYKZLZCKIPO-UHFFFAOYSA-N 1 2 500.618 5.545 50 0 KKAALO CCOc1ccc(OCC)c(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162780 553708847 /nfs/dbraw/zinc/70/88/47/553708847.db2.gz TVZMUAOWCPXTHH-UHFFFAOYSA-N 1 2 516.617 5.876 50 0 KKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)CC1 ZINC000021162990 553708950 /nfs/dbraw/zinc/70/89/50/553708950.db2.gz QVIZEILOXPNDRV-JOCHJYFZSA-N 1 2 510.638 5.258 50 0 KKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3Br)CC2)c1 ZINC000021162681 553708956 /nfs/dbraw/zinc/70/89/56/553708956.db2.gz RTIYATVWRCBSQY-UHFFFAOYSA-N 1 2 517.471 5.688 50 0 KKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(Br)c3)CC2)c1 ZINC000021162686 553708976 /nfs/dbraw/zinc/70/89/76/553708976.db2.gz ZBVVQCLPASDVMJ-UHFFFAOYSA-N 1 2 517.471 5.688 50 0 KKAALO COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)ccc1OCc1ccccc1 ZINC000096021961 553718678 /nfs/dbraw/zinc/71/86/78/553718678.db2.gz VQOKERKJPLGCKP-QNGWXLTQSA-N 1 2 603.726 8.386 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)C3CCCCC3)c3ccccc32)cc1 ZINC000096275615 553732790 /nfs/dbraw/zinc/73/27/90/553732790.db2.gz GXCADBPDUIUNTB-MUUNZHRXSA-N 1 2 503.687 5.201 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276859 553733719 /nfs/dbraw/zinc/73/37/19/553733719.db2.gz QYDUCBUILSKCID-RUZDIDTESA-N 1 2 504.030 5.584 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CCc3ccccc3)CC(=O)NCC[NH+]3CCOCC3)c3ccccc32)cc1 ZINC000096277094 553733981 /nfs/dbraw/zinc/73/39/81/553733981.db2.gz BVNZLCBLJZCLCN-LJAQVGFWSA-N 1 2 509.694 5.553 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Cl)c3)c3ccccc32)cc1 ZINC000096277484 553734413 /nfs/dbraw/zinc/73/44/13/553734413.db2.gz NBQVBHKUUQPTCD-NDEPHWFRSA-N 1 2 532.084 5.322 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)[C@H](C)c3ccccc3)c3ccccc32)cc1 ZINC000096278989 553735795 /nfs/dbraw/zinc/73/57/95/553735795.db2.gz WZYFOMWVGWMJKS-FYBSXPHGSA-N 1 2 525.693 5.424 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)[C@H](C)c3ccccc3)c3ccccc32)cc1 ZINC000096278991 553735801 /nfs/dbraw/zinc/73/58/01/553735801.db2.gz WZYFOMWVGWMJKS-RNAHPLFWSA-N 1 2 525.693 5.424 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000096288270 553739442 /nfs/dbraw/zinc/73/94/42/553739442.db2.gz SERRWLXRLPOIRZ-UHFFFAOYSA-N 1 2 500.646 6.243 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096288277 553739575 /nfs/dbraw/zinc/73/95/75/553739575.db2.gz HZQKZRIXDFURIG-UHFFFAOYSA-N 1 2 507.037 6.280 50 0 KKAALO O=C(C1CC1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000096289742 553742007 /nfs/dbraw/zinc/74/20/07/553742007.db2.gz LNUASBJEUAZHRG-UHFFFAOYSA-N 1 2 522.546 5.880 50 0 KKAALO O=C(C1CCCC1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096290064 553742822 /nfs/dbraw/zinc/74/28/22/553742822.db2.gz IVDKYESCNVGGRQ-UHFFFAOYSA-N 1 2 520.702 6.717 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)COC)CC4)n3c2)c1 ZINC000096290051 553742827 /nfs/dbraw/zinc/74/28/27/553742827.db2.gz YQICCLOEXSEZBZ-UHFFFAOYSA-N 1 2 519.045 5.011 50 0 KKAALO CCC[C@@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2ccccc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000096291041 553744425 /nfs/dbraw/zinc/74/44/25/553744425.db2.gz MWHBKAOJBAUJBW-QFIPXVFZSA-N 1 2 523.892 5.377 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)CC(C)C)CC4)n3c2)cc1 ZINC000096292296 553746287 /nfs/dbraw/zinc/74/62/87/553746287.db2.gz KVSSFAVAODNGHM-UHFFFAOYSA-N 1 2 529.084 6.215 50 0 KKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317366 553750087 /nfs/dbraw/zinc/75/00/87/553750087.db2.gz GYKJTPCZAHCNKV-QGZVFWFLSA-N 1 2 515.460 6.298 50 0 KKAALO O[C@@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022790504 553750754 /nfs/dbraw/zinc/75/07/54/553750754.db2.gz HZGVYCKFXUCJKR-PTGVWUEVSA-N 1 2 583.368 6.011 50 0 KKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317777 553750798 /nfs/dbraw/zinc/75/07/98/553750798.db2.gz VVSJFBNWSWUGFG-UHFFFAOYSA-N 1 2 503.499 5.905 50 0 KKAALO CCS(=O)(=O)c1ccc2oc(=S)n(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2c1 ZINC000022927211 553767499 /nfs/dbraw/zinc/76/74/99/553767499.db2.gz WNBRDQJGQGFUDI-UHFFFAOYSA-N 1 2 507.681 5.122 50 0 KKAALO O=C(NC1CCCCC1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023305448 553772307 /nfs/dbraw/zinc/77/23/07/553772307.db2.gz XLDGYIUSWDUSTD-RUZDIDTESA-N 1 2 524.027 6.277 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335266 553773773 /nfs/dbraw/zinc/77/37/73/553773773.db2.gz IWYSINDMNIBZES-AWCRTANDSA-N 1 2 504.074 5.790 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023426801 553775082 /nfs/dbraw/zinc/77/50/82/553775082.db2.gz PUQIVDLVGQRAFA-YTCPBCGMSA-N 1 2 505.058 5.554 50 0 KKAALO CC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023429193 553775304 /nfs/dbraw/zinc/77/53/04/553775304.db2.gz UPWUAUTWKUUFBE-MUUNZHRXSA-N 1 2 506.046 5.959 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023432778 553775868 /nfs/dbraw/zinc/77/58/68/553775868.db2.gz XYPRKBUYNCXZEO-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO O=C(Cc1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023433005 553776006 /nfs/dbraw/zinc/77/60/06/553776006.db2.gz ASQXWHLENDOYFC-AREMUKBSSA-N 1 2 516.991 6.004 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000023439179 553777685 /nfs/dbraw/zinc/77/76/85/553777685.db2.gz HPINEGQXXLNRAX-MUUNZHRXSA-N 1 2 524.061 5.773 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000023447264 553780857 /nfs/dbraw/zinc/78/08/57/553780857.db2.gz HNQDTIOBEKCUMQ-NDEPHWFRSA-N 1 2 514.638 5.201 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023447097 553780866 /nfs/dbraw/zinc/78/08/66/553780866.db2.gz QERLYSVOQVAGTR-SANMLTNESA-N 1 2 519.494 5.566 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023447099 553780895 /nfs/dbraw/zinc/78/08/95/553780895.db2.gz QERLYSVOQVAGTR-AREMUKBSSA-N 1 2 519.494 5.566 50 0 KKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023461550 553786366 /nfs/dbraw/zinc/78/63/66/553786366.db2.gz CBZIOLHAKKNXAR-MUUNZHRXSA-N 1 2 503.042 6.419 50 0 KKAALO CC[C@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000023990263 553788226 /nfs/dbraw/zinc/78/82/26/553788226.db2.gz RJNIACUOBASJJW-OAHLLOKOSA-N 1 2 519.494 5.505 50 0 KKAALO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947999 553790463 /nfs/dbraw/zinc/79/04/63/553790463.db2.gz KVVWAMHPEAZFCU-UNMCSNQZSA-N 1 2 548.407 5.264 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C)cc2)c1 ZINC000025146078 553795004 /nfs/dbraw/zinc/79/50/04/553795004.db2.gz UQRAITVIJXIUTD-HHHXNRCGSA-N 1 2 500.664 5.934 50 0 KKAALO CC(C)(C)c1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948618 553795285 /nfs/dbraw/zinc/79/52/85/553795285.db2.gz ZZAGAQKBMJIWMZ-UHFFFAOYSA-N 1 2 586.530 6.649 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)n(Cc4ccccc4)c(=O)c32)C1 ZINC000097949559 553802272 /nfs/dbraw/zinc/80/22/72/553802272.db2.gz FHMDGHLFYACXMA-UHFFFAOYSA-N 1 2 540.508 5.232 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)n(Cc4ccccc4)c(=O)c32)C1 ZINC000097949559 553802274 /nfs/dbraw/zinc/80/22/74/553802274.db2.gz FHMDGHLFYACXMA-UHFFFAOYSA-N 1 2 540.508 5.232 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)n(C4CCCCC4)c(=O)c32)C1 ZINC000097949619 553802530 /nfs/dbraw/zinc/80/25/30/553802530.db2.gz WYTSEPASRJJGFA-UHFFFAOYSA-N 1 2 532.529 5.689 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)n(C4CCCCC4)c(=O)c32)C1 ZINC000097949619 553802533 /nfs/dbraw/zinc/80/25/33/553802533.db2.gz WYTSEPASRJJGFA-UHFFFAOYSA-N 1 2 532.529 5.689 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097951070 553807025 /nfs/dbraw/zinc/80/70/25/553807025.db2.gz CQIZUKHZVDGYSF-VQTJNVASSA-N 1 2 538.401 5.808 50 0 KKAALO CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1N1CC[NH+](/C=C/c3ccccc3)CC1)CCCC2 ZINC000097951266 553808089 /nfs/dbraw/zinc/80/80/89/553808089.db2.gz DWGPTQVJUKXNLS-WUKNDPDISA-N 1 2 539.705 6.283 50 0 KKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000025575427 553810370 /nfs/dbraw/zinc/81/03/70/553810370.db2.gz ZGWANJDTAOWWJF-BJKOFHAPSA-N 1 2 511.796 6.460 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Br)cc2)C[N@@H+](C)CC4)cc1 ZINC000097953980 553820296 /nfs/dbraw/zinc/82/02/96/553820296.db2.gz GAJFGEITKMWETG-UHFFFAOYSA-N 1 2 542.524 5.889 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Br)cc2)C[N@H+](C)CC4)cc1 ZINC000097953980 553820302 /nfs/dbraw/zinc/82/03/02/553820302.db2.gz GAJFGEITKMWETG-UHFFFAOYSA-N 1 2 542.524 5.889 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000097955167 553829396 /nfs/dbraw/zinc/82/93/96/553829396.db2.gz JRJCDJXJYQTVKJ-PJKQZJAASA-N 1 2 532.427 5.316 50 0 KKAALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000097955167 553829397 /nfs/dbraw/zinc/82/93/97/553829397.db2.gz JRJCDJXJYQTVKJ-PJKQZJAASA-N 1 2 532.427 5.316 50 0 KKAALO CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C(=O)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000097956182 553836607 /nfs/dbraw/zinc/83/66/07/553836607.db2.gz UVSVKJLVDPXVFX-ZOQUJKIFSA-N 1 2 645.722 6.530 50 0 KKAALO Cc1ccccc1CSC1=[NH+][C@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)N1 ZINC000033357592 553949405 /nfs/dbraw/zinc/94/94/05/553949405.db2.gz MCQJRJIMEMIHAD-FGZHOGPDSA-N 1 2 553.471 6.170 50 0 KKAALO O=C(c1cc(-c2cccc(Br)c2)nc2ccccc21)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033400900 553958720 /nfs/dbraw/zinc/95/87/20/553958720.db2.gz OAILBDNUHSHYAN-YFHOEESVSA-N 1 2 512.451 6.136 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)cc1)=[NH+]CC2 ZINC000033411985 553959175 /nfs/dbraw/zinc/95/91/75/553959175.db2.gz QLUYBRSJLHQAEQ-UHFFFAOYSA-N 1 2 503.602 6.507 50 0 KKAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000097979025 553975787 /nfs/dbraw/zinc/97/57/87/553975787.db2.gz YVQOYMBTESRJIB-IONAPBTDSA-N 1 2 538.642 7.480 50 0 KKAALO COc1ccc(C(=O)[C@@H](C[C@@H](C(=O)c2ccc(OC)cc2)N2CCCCCC2)[NH+]2CCCCCC2)cc1 ZINC000033882447 553976130 /nfs/dbraw/zinc/97/61/30/553976130.db2.gz FOACOGUMXOPSPA-ISILISOKSA-N 1 2 506.687 5.649 50 0 KKAALO COc1ccc(C(=O)[C@@H](C[C@@H](C(=O)c2ccc(OC)cc2)[NH+]2CCCCCC2)N2CCCCCC2)cc1 ZINC000033882447 553976127 /nfs/dbraw/zinc/97/61/27/553976127.db2.gz FOACOGUMXOPSPA-ISILISOKSA-N 1 2 506.687 5.649 50 0 KKAALO CC1CCN(c2nc(N3CCC(C)CC3)c3c([nH+]2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)CC1 ZINC000034679076 553984280 /nfs/dbraw/zinc/98/42/80/553984280.db2.gz OOLZOCPNFOOESY-UHFFFAOYSA-N 1 2 501.597 5.167 50 0 KKAALO O=C(c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097980598 553989971 /nfs/dbraw/zinc/98/99/71/553989971.db2.gz LMGAMCSUBLSOJN-VMPITWQZSA-N 1 2 564.922 5.919 50 0 KKAALO CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000097981601 553995694 /nfs/dbraw/zinc/99/56/94/553995694.db2.gz XWOGGNOOOCOSSG-UHFFFAOYSA-N 1 2 535.691 6.028 50 0 KKAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000034755610 553999165 /nfs/dbraw/zinc/99/91/65/553999165.db2.gz VOPTWJFAEFWYCA-UHFFFAOYSA-N 1 2 512.576 6.091 50 0 KKAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000034755610 553999171 /nfs/dbraw/zinc/99/91/71/553999171.db2.gz VOPTWJFAEFWYCA-UHFFFAOYSA-N 1 2 512.576 6.091 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)NCc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768930 554003169 /nfs/dbraw/zinc/00/31/69/554003169.db2.gz FWEKAEJTLFZRIO-UHFFFAOYSA-N 1 2 521.665 5.313 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)NCc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768930 554003171 /nfs/dbraw/zinc/00/31/71/554003171.db2.gz FWEKAEJTLFZRIO-UHFFFAOYSA-N 1 2 521.665 5.313 50 0 KKAALO CC[C@@H](C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000034788638 554006289 /nfs/dbraw/zinc/00/62/89/554006289.db2.gz VQCXRFFFOWXETK-IRPSRAIASA-N 1 2 519.686 5.089 50 0 KKAALO CC[C@@H](C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000034788638 554006292 /nfs/dbraw/zinc/00/62/92/554006292.db2.gz VQCXRFFFOWXETK-IRPSRAIASA-N 1 2 519.686 5.089 50 0 KKAALO CCOP(=O)(OCC)[C@H]([NH2+]Cc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000097984661 554017902 /nfs/dbraw/zinc/01/79/02/554017902.db2.gz GYFVWUDKOHCDML-MHZLTWQESA-N 1 2 554.425 7.356 50 0 KKAALO CCOP(=O)(OCC)[C@H]([NH2+]Cc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000097984663 554017958 /nfs/dbraw/zinc/01/79/58/554017958.db2.gz ZISJNPFXXQYMMC-XIFFEERXSA-N 1 2 551.627 8.261 50 0 KKAALO COc1cc([C@@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC ZINC000097987857 554027481 /nfs/dbraw/zinc/02/74/81/554027481.db2.gz RAYAEVOPFQHHKJ-MHZLTWQESA-N 1 2 571.703 5.019 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000034915537 554029837 /nfs/dbraw/zinc/02/98/37/554029837.db2.gz FJVNKMDAISJEQO-AREMUKBSSA-N 1 2 517.884 6.671 50 0 KKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Br)cc2)sc2c3CC[N@@H+](Cc3ccccc3)C2)cc1 ZINC000097999791 554045946 /nfs/dbraw/zinc/04/59/46/554045946.db2.gz KUCBHQRXXZBTJI-UHFFFAOYSA-N 1 2 616.606 7.051 50 0 KKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Br)cc2)sc2c3CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000097999791 554045948 /nfs/dbraw/zinc/04/59/48/554045948.db2.gz KUCBHQRXXZBTJI-UHFFFAOYSA-N 1 2 616.606 7.051 50 0 KKAALO COc1c(I)cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1I ZINC000098005786 554058542 /nfs/dbraw/zinc/05/85/42/554058542.db2.gz OLGCCECSYGKPNA-QFIPXVFZSA-N 1 2 662.269 6.182 50 0 KKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@H](c2ccco2)N2CCOCC2)cc1 ZINC000035681703 554062971 /nfs/dbraw/zinc/06/29/71/554062971.db2.gz OIAUIXFTAOFKPX-AREMUKBSSA-N 1 2 509.610 5.565 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(C2CCCCC2)c1C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000098007348 554063496 /nfs/dbraw/zinc/06/34/96/554063496.db2.gz WOBSGKDRZGHUEM-UHFFFAOYSA-N 1 2 554.529 6.422 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815607 554078484 /nfs/dbraw/zinc/07/84/84/554078484.db2.gz QYTCYTDROLZESK-XMMPIXPASA-N 1 2 527.734 6.904 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815607 554078489 /nfs/dbraw/zinc/07/84/89/554078489.db2.gz QYTCYTDROLZESK-XMMPIXPASA-N 1 2 527.734 6.904 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CC3)cs2)cc1 ZINC000035815698 554078712 /nfs/dbraw/zinc/07/87/12/554078712.db2.gz FNYBKKVKSHXBRO-UHFFFAOYSA-N 1 2 537.773 7.557 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000035815693 554078726 /nfs/dbraw/zinc/07/87/26/554078726.db2.gz HHQWTSJGRWFGKZ-UHFFFAOYSA-N 1 2 539.789 7.803 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CC3)cs2)cc1 ZINC000035815698 554078710 /nfs/dbraw/zinc/07/87/10/554078710.db2.gz FNYBKKVKSHXBRO-UHFFFAOYSA-N 1 2 537.773 7.557 50 0 KKAALO CC(C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000035815693 554078724 /nfs/dbraw/zinc/07/87/24/554078724.db2.gz HHQWTSJGRWFGKZ-UHFFFAOYSA-N 1 2 539.789 7.803 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815677 554078796 /nfs/dbraw/zinc/07/87/96/554078796.db2.gz PCTTYEKZIZYECQ-UHFFFAOYSA-N 1 2 529.725 7.283 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815677 554078792 /nfs/dbraw/zinc/07/87/92/554078792.db2.gz PCTTYEKZIZYECQ-UHFFFAOYSA-N 1 2 529.725 7.283 50 0 KKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cccc(OC)c2)c2ccccc21 ZINC000035872442 554086776 /nfs/dbraw/zinc/08/67/76/554086776.db2.gz LEGCLYQYOGBJNZ-MHZLTWQESA-N 1 2 525.649 5.265 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887733 554088758 /nfs/dbraw/zinc/08/87/58/554088758.db2.gz FNJCDOQSSMRNFW-UHFFFAOYSA-N 1 2 522.493 5.684 50 0 KKAALO CCOc1ccccc1NC(=O)N1CCN(c2nc(-c3ccc(C(F)(F)F)cc3)[nH+]c(C)c2C(C)C)CC1 ZINC000035890982 554090397 /nfs/dbraw/zinc/09/03/97/554090397.db2.gz WAPPMPUUBITAIK-UHFFFAOYSA-N 1 2 527.591 6.347 50 0 KKAALO CCc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)[nH+]1 ZINC000098015021 554094810 /nfs/dbraw/zinc/09/48/10/554094810.db2.gz UHRIVQFTVMNPIR-SANMLTNESA-N 1 2 585.696 5.586 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000098015059 554095569 /nfs/dbraw/zinc/09/55/69/554095569.db2.gz FMLYVVQFFBNLOH-UHFFFAOYSA-N 1 2 572.178 6.584 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCc3ccccc3)cc2)[nH+]1 ZINC000098015207 554096872 /nfs/dbraw/zinc/09/68/72/554096872.db2.gz UAUPZDYFDJOCHW-UHFFFAOYSA-N 1 2 577.676 6.353 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)cc2)C1 ZINC000098015216 554096874 /nfs/dbraw/zinc/09/68/74/554096874.db2.gz ZNYNQQWSFCEDJA-VWLOTQADSA-N 1 2 627.733 5.838 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)[nH+]1 ZINC000098015217 554096876 /nfs/dbraw/zinc/09/68/76/554096876.db2.gz LNNZIWYETUTWNQ-UHFFFAOYSA-N 1 2 591.703 6.695 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)N3CCCC3)o2)[nH+]1 ZINC000098015238 554097221 /nfs/dbraw/zinc/09/72/21/554097221.db2.gz ZHQAIWVIBPCVSD-UHFFFAOYSA-N 1 2 531.604 5.252 50 0 KKAALO CC(C)(C)c1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1 ZINC000098015354 554098542 /nfs/dbraw/zinc/09/85/42/554098542.db2.gz GOJAICROWXGNGX-UHFFFAOYSA-N 1 2 624.811 5.485 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)c(C)c(C)[nH+]3)c2)C1 ZINC000098015345 554098579 /nfs/dbraw/zinc/09/85/79/554098579.db2.gz IPQVGYLYBNQTKK-HHHXNRCGSA-N 1 2 606.789 5.497 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000098016521 554102066 /nfs/dbraw/zinc/10/20/66/554102066.db2.gz RLFFOKBCITXTIH-XMMPIXPASA-N 1 2 535.566 5.782 50 0 KKAALO CCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(=O)N1CCOCC1 ZINC000098016547 554102109 /nfs/dbraw/zinc/10/21/09/554102109.db2.gz RMFRKBWRDRMJJD-UHFFFAOYSA-N 1 2 559.538 5.007 50 0 KKAALO CCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(=O)N1CCOCC1 ZINC000098016547 554102110 /nfs/dbraw/zinc/10/21/10/554102110.db2.gz RMFRKBWRDRMJJD-UHFFFAOYSA-N 1 2 559.538 5.007 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019865 554114982 /nfs/dbraw/zinc/11/49/82/554114982.db2.gz GHHZNRVWHASEAG-UHFFFAOYSA-N 1 2 569.771 7.358 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000098019865 554114985 /nfs/dbraw/zinc/11/49/85/554114985.db2.gz GHHZNRVWHASEAG-UHFFFAOYSA-N 1 2 569.771 7.358 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1)N1CCOCC1 ZINC000098019925 554115336 /nfs/dbraw/zinc/11/53/36/554115336.db2.gz JNFJZZWEKYKREL-UHFFFAOYSA-N 1 2 546.136 6.493 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1)N1CCOCC1 ZINC000098019925 554115338 /nfs/dbraw/zinc/11/53/38/554115338.db2.gz JNFJZZWEKYKREL-UHFFFAOYSA-N 1 2 546.136 6.493 50 0 KKAALO O=C(C[C@@H](c1c[nH+]c2ccc(Cl)cn21)c1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000098020054 554116199 /nfs/dbraw/zinc/11/61/99/554116199.db2.gz OADVQDAOGOARJG-JOCHJYFZSA-N 1 2 530.953 6.016 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3ccc(C(=O)NCC(C)C)cc3)n2)cc1OC ZINC000036026098 554140625 /nfs/dbraw/zinc/14/06/25/554140625.db2.gz GFJVQSONHSTPAL-UHFFFAOYSA-N 1 2 508.688 5.159 50 0 KKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036043278 554151789 /nfs/dbraw/zinc/15/17/89/554151789.db2.gz KCUODZRWXNFGMY-XHCCPWGMSA-N 1 2 515.075 5.132 50 0 KKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036043278 554151792 /nfs/dbraw/zinc/15/17/92/554151792.db2.gz KCUODZRWXNFGMY-XHCCPWGMSA-N 1 2 515.075 5.132 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCC(C)C)c2)[nH+]1 ZINC000036059186 554160396 /nfs/dbraw/zinc/16/03/96/554160396.db2.gz SCMOLAURMHEIHK-UHFFFAOYSA-N 1 2 510.107 5.443 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1)c1ccccc1 ZINC000036063986 554162501 /nfs/dbraw/zinc/16/25/01/554162501.db2.gz MZNYZJCTGMTTFJ-OAQYLSRUSA-N 1 2 513.041 6.545 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1)c1ccccc1 ZINC000036063986 554162503 /nfs/dbraw/zinc/16/25/03/554162503.db2.gz MZNYZJCTGMTTFJ-OAQYLSRUSA-N 1 2 513.041 6.545 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3ccc(C)cc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073591 554171771 /nfs/dbraw/zinc/17/17/71/554171771.db2.gz ICXWZNRJEKIEDS-OZXSUGGESA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3ccc(C)cc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073591 554171775 /nfs/dbraw/zinc/17/17/75/554171775.db2.gz ICXWZNRJEKIEDS-OZXSUGGESA-N 1 2 503.643 5.470 50 0 KKAALO Cc1ccc(-c2csc3[nH]c(C[N@@H+](Cc4ccccc4)C[C@@H](O)COC(C)(C)C)nc(=O)c23)cc1C ZINC000036205293 554201143 /nfs/dbraw/zinc/20/11/43/554201143.db2.gz IZAVUFIHELYDMJ-HSZRJFAPSA-N 1 2 505.684 5.447 50 0 KKAALO Cc1ccc(-c2csc3[nH]c(C[N@H+](Cc4ccccc4)C[C@@H](O)COC(C)(C)C)nc(=O)c23)cc1C ZINC000036205293 554201147 /nfs/dbraw/zinc/20/11/47/554201147.db2.gz IZAVUFIHELYDMJ-HSZRJFAPSA-N 1 2 505.684 5.447 50 0 KKAALO COc1ccccc1Oc1c(C[N@@H+](Cc2ccco2)C[C@@H](O)COC(C)C)c(C)nn1-c1ccccc1 ZINC000036304386 554214279 /nfs/dbraw/zinc/21/42/79/554214279.db2.gz DHUGPVUCPWEFNY-XMMPIXPASA-N 1 2 505.615 5.363 50 0 KKAALO COc1ccccc1Oc1c(C[N@H+](Cc2ccco2)C[C@@H](O)COC(C)C)c(C)nn1-c1ccccc1 ZINC000036304386 554214283 /nfs/dbraw/zinc/21/42/83/554214283.db2.gz DHUGPVUCPWEFNY-XMMPIXPASA-N 1 2 505.615 5.363 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)(C)C ZINC000036304724 554214812 /nfs/dbraw/zinc/21/48/12/554214812.db2.gz ACUHNUMCAPQDBH-VWLOTQADSA-N 1 2 503.643 6.053 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)(C)C ZINC000036304724 554214817 /nfs/dbraw/zinc/21/48/17/554214817.db2.gz ACUHNUMCAPQDBH-VWLOTQADSA-N 1 2 503.643 6.053 50 0 KKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000036311814 554217978 /nfs/dbraw/zinc/21/79/78/554217978.db2.gz FKNAFXJPLOWZQJ-RUZDIDTESA-N 1 2 501.593 5.784 50 0 KKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000036311815 554218023 /nfs/dbraw/zinc/21/80/23/554218023.db2.gz FKNAFXJPLOWZQJ-VWLOTQADSA-N 1 2 501.593 5.784 50 0 KKAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036311606 554218086 /nfs/dbraw/zinc/21/80/86/554218086.db2.gz YNSQCEQQUOEPLK-JOCHJYFZSA-N 1 2 504.856 5.058 50 0 KKAALO CC(C)(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384741 554238819 /nfs/dbraw/zinc/23/88/19/554238819.db2.gz QBUXCZBAFJSAMD-UHFFFAOYSA-N 1 2 501.074 6.402 50 0 KKAALO Cc1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000038140506 554263887 /nfs/dbraw/zinc/26/38/87/554263887.db2.gz OJZOONCJIJILRG-UHFFFAOYSA-N 1 2 552.498 5.047 50 0 KKAALO Clc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@@H](c2ccco2)N2CCOCC2)cc1 ZINC000041098021 554294869 /nfs/dbraw/zinc/29/48/69/554294869.db2.gz RLSPZURXVWIMLP-DEOSSOPVSA-N 1 2 500.002 5.819 50 0 KKAALO CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625140 554324196 /nfs/dbraw/zinc/32/41/96/554324196.db2.gz VWVONDWYCPQUGP-CCEZHUSRSA-N 1 2 513.667 6.021 50 0 KKAALO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1cccc(Cl)c1 ZINC000052606442 554329800 /nfs/dbraw/zinc/32/98/00/554329800.db2.gz BPJLYKRITMAKDJ-QPPBQGQZSA-N 1 2 507.059 5.277 50 0 KKAALO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1cccc(Cl)c1 ZINC000052606442 554329798 /nfs/dbraw/zinc/32/97/98/554329798.db2.gz BPJLYKRITMAKDJ-QPPBQGQZSA-N 1 2 507.059 5.277 50 0 KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1 ZINC000100565167 554419464 /nfs/dbraw/zinc/41/94/64/554419464.db2.gz UKCZEEULTPCXMO-RRAHZORUSA-N 1 2 551.050 5.367 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3Cl)cc1)=[NH+]CC2 ZINC000100947691 554536189 /nfs/dbraw/zinc/53/61/89/554536189.db2.gz WCKQYZOJVQEFMQ-UHFFFAOYSA-N 1 2 528.834 6.352 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000101052204 554568875 /nfs/dbraw/zinc/56/88/75/554568875.db2.gz LPDLBFFLYYSSHZ-GDLZYMKVSA-N 1 2 539.072 5.011 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000101054207 554569161 /nfs/dbraw/zinc/56/91/61/554569161.db2.gz HUAXVLRJJUQIGE-LJAQVGFWSA-N 1 2 539.072 5.011 50 0 KKAALO CCOc1ccc([C@H]2[C@H](C(=O)Nc3ccc(F)cc3Cl)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224398 554688361 /nfs/dbraw/zinc/68/83/61/554688361.db2.gz PSLCEJJZTNRBBC-IZLXSDGUSA-N 1 2 552.046 5.129 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101264671 554698165 /nfs/dbraw/zinc/69/81/65/554698165.db2.gz JVQXRKAHUKGXGY-TVNXZVQQSA-N 1 2 549.001 6.461 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101264671 554698166 /nfs/dbraw/zinc/69/81/66/554698166.db2.gz JVQXRKAHUKGXGY-TVNXZVQQSA-N 1 2 549.001 6.461 50 0 KKAALO COc1cc2nc(SCC(=O)c3ccc(F)cc3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308273 554716376 /nfs/dbraw/zinc/71/63/76/554716376.db2.gz IARZCYOVUOGVDI-UHFFFAOYSA-N 1 2 556.623 5.310 50 0 KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 ZINC000101316143 554723330 /nfs/dbraw/zinc/72/33/30/554723330.db2.gz QXGAKHQIJNIYQQ-GOTSBHOMSA-N 1 2 536.676 7.175 50 0 KKAALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000101361446 554743007 /nfs/dbraw/zinc/74/30/07/554743007.db2.gz NKLBVNNNXBHBSV-FPOVZHCZSA-N 1 2 514.301 5.250 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101368235 554744351 /nfs/dbraw/zinc/74/43/51/554744351.db2.gz NVJWCKGKRXFPBN-UOWMXVQPSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101368235 554744353 /nfs/dbraw/zinc/74/43/53/554744353.db2.gz NVJWCKGKRXFPBN-UOWMXVQPSA-N 1 2 589.091 7.111 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000101391727 554755506 /nfs/dbraw/zinc/75/55/06/554755506.db2.gz WATHATJXRWUZFA-BVAGGSTKSA-N 1 2 536.861 5.158 50 0 KKAALO O=C(CSc1nc2ccccc2nc1N1CCCCC1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000101408288 554762924 /nfs/dbraw/zinc/76/29/24/554762924.db2.gz YLCAPBCMNMQENC-SSEXGKCCSA-N 1 2 572.178 6.299 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101416452 554765503 /nfs/dbraw/zinc/76/55/03/554765503.db2.gz UQYLAWXZABQDHZ-FAIXQHPJSA-N 1 2 570.114 5.625 50 0 KKAALO CCCC[N@H+](CCCNC(=O)[C@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000101435079 554772182 /nfs/dbraw/zinc/77/21/82/554772182.db2.gz BTFRNSIBNGKDBU-KPURRNSFSA-N 1 2 568.158 6.936 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)[C@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000101435079 554772183 /nfs/dbraw/zinc/77/21/83/554772183.db2.gz BTFRNSIBNGKDBU-KPURRNSFSA-N 1 2 568.158 6.936 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000101477321 554782598 /nfs/dbraw/zinc/78/25/98/554782598.db2.gz HARCTWKUTXTSQO-MHZLTWQESA-N 1 2 590.042 6.643 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)NCc3ccccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000101477490 554782769 /nfs/dbraw/zinc/78/27/69/554782769.db2.gz HIQQCRAFGNRSNO-HHHXNRCGSA-N 1 2 556.490 5.565 50 0 KKAALO COC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1C ZINC000101477649 554782913 /nfs/dbraw/zinc/78/29/13/554782913.db2.gz RSBAQRVOFPUBTH-MUUNZHRXSA-N 1 2 536.072 5.851 50 0 KKAALO COc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccc(N4CCNC4=O)c3)c(N3CCCCCC3)[nH+]c2c1 ZINC000101497329 554787051 /nfs/dbraw/zinc/78/70/51/554787051.db2.gz BMZFHQVGNGUGLZ-UHFFFAOYSA-N 1 2 553.663 5.589 50 0 KKAALO Cc1ccc(C)c(CN2c3ccccc3S/C(=C\c3ccc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc3)C2=O)c1 ZINC000101506300 554789893 /nfs/dbraw/zinc/78/98/93/554789893.db2.gz HXCOLCYHSPQYAK-IPHFVPNQSA-N 1 2 617.771 6.670 50 0 KKAALO Cc1cccc(CN2c3cc(C(=O)N4CCN(c5cccc[nH+]5)CC4)ccc3S/C(=C\c3ccccc3)C2=O)c1 ZINC000101506535 554790481 /nfs/dbraw/zinc/79/04/81/554790481.db2.gz LBVNQAPFAYXLPR-OFWBYEQRSA-N 1 2 546.696 6.032 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000101513364 554793414 /nfs/dbraw/zinc/79/34/14/554793414.db2.gz KHIMMLWGLVHHOK-UHFFFAOYSA-N 1 2 592.725 5.301 50 0 KKAALO O=C(C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101583740 554801229 /nfs/dbraw/zinc/80/12/29/554801229.db2.gz UAHGQQAGJZTXHP-UHFFFAOYSA-N 1 2 565.615 5.808 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589821 554801973 /nfs/dbraw/zinc/80/19/73/554801973.db2.gz GVRBTXXOBMXJLS-SOOJPDKZSA-N 1 2 623.492 6.900 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589821 554801974 /nfs/dbraw/zinc/80/19/74/554801974.db2.gz GVRBTXXOBMXJLS-SOOJPDKZSA-N 1 2 623.492 6.900 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc(OC)c4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)cc1 ZINC000101619759 554807903 /nfs/dbraw/zinc/80/79/03/554807903.db2.gz WYLOSDCJCDRRMR-UHFFFAOYSA-N 1 2 574.681 5.846 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)cc1 ZINC000101619915 554808027 /nfs/dbraw/zinc/80/80/27/554808027.db2.gz PAFBBARFGDLPPH-UHFFFAOYSA-N 1 2 538.648 6.030 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)C1 ZINC000101619877 554808074 /nfs/dbraw/zinc/80/80/74/554808074.db2.gz WNGWVIFKRNQDFM-POURPWNDSA-N 1 2 568.693 5.859 50 0 KKAALO C[C@@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2ccc(Cl)cc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000101660213 554821585 /nfs/dbraw/zinc/82/15/85/554821585.db2.gz SYBKPHORPMLEHD-AWEZNQCLSA-N 1 2 530.283 5.250 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101671915 554825395 /nfs/dbraw/zinc/82/53/95/554825395.db2.gz GLLHIFQTIAZWGQ-BYSIJJKSSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101671915 554825398 /nfs/dbraw/zinc/82/53/98/554825398.db2.gz GLLHIFQTIAZWGQ-BYSIJJKSSA-N 1 2 566.872 5.970 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101673055 554826658 /nfs/dbraw/zinc/82/66/58/554826658.db2.gz BOKJXXZRQBPMRC-GGKJBDKJSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101673055 554826661 /nfs/dbraw/zinc/82/66/61/554826661.db2.gz BOKJXXZRQBPMRC-GGKJBDKJSA-N 1 2 558.565 5.536 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673560 554827109 /nfs/dbraw/zinc/82/71/09/554827109.db2.gz VHSJHNMGXXIYGX-CXNUKBDRSA-N 1 2 570.601 5.406 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673560 554827113 /nfs/dbraw/zinc/82/71/13/554827113.db2.gz VHSJHNMGXXIYGX-CXNUKBDRSA-N 1 2 570.601 5.406 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000101673709 554827375 /nfs/dbraw/zinc/82/73/75/554827375.db2.gz GJTJOZKLPQIVQJ-SSEXGKCCSA-N 1 2 561.082 5.352 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000101674324 554827746 /nfs/dbraw/zinc/82/77/46/554827746.db2.gz JHARCBVMTBBHAN-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000101674324 554827748 /nfs/dbraw/zinc/82/77/48/554827748.db2.gz JHARCBVMTBBHAN-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)n3c2)c1 ZINC000101759100 554836581 /nfs/dbraw/zinc/83/65/81/554836581.db2.gz KIGKGEKFOQZWFC-UHFFFAOYSA-N 1 2 591.199 8.194 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000101759117 554836660 /nfs/dbraw/zinc/83/66/60/554836660.db2.gz SXYIJCGBKPZHHU-UHFFFAOYSA-N 1 2 626.723 7.951 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)cc1 ZINC000101877972 554845914 /nfs/dbraw/zinc/84/59/14/554845914.db2.gz OBYKHVKIOXJNQJ-UHFFFAOYSA-N 1 2 536.554 5.318 50 0 KKAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000101880157 554845932 /nfs/dbraw/zinc/84/59/32/554845932.db2.gz FSHGCBPPOIHLKP-FQEVSTJZSA-N 1 2 536.554 5.534 50 0 KKAALO O=C(c1ccc2c(c1)CCO2)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101877720 554845950 /nfs/dbraw/zinc/84/59/50/554845950.db2.gz RUHVTUKQNVGYJW-UHFFFAOYSA-N 1 2 534.538 5.315 50 0 KKAALO COc1cc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)ccc1F ZINC000101878127 554845965 /nfs/dbraw/zinc/84/59/65/554845965.db2.gz WJUXTIWPICCJGD-UHFFFAOYSA-N 1 2 540.517 5.528 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000101894251 554846727 /nfs/dbraw/zinc/84/67/27/554846727.db2.gz WMQMDLJUYBTKEU-MUUNZHRXSA-N 1 2 570.086 5.482 50 0 KKAALO COC(=O)c1ccc(C[N@@H+]2C[C@@H](Sc3ncccn3)C[C@H]2C(=O)Nc2ccc3c(c2)Nc2ccccc2CC3)cc1 ZINC000101911661 554849900 /nfs/dbraw/zinc/84/99/00/554849900.db2.gz SFJKXKIKNTZGEL-WNJJXGMVSA-N 1 2 565.699 5.479 50 0 KKAALO COC(=O)c1ccc(C[N@H+]2C[C@@H](Sc3ncccn3)C[C@H]2C(=O)Nc2ccc3c(c2)Nc2ccccc2CC3)cc1 ZINC000101911661 554849904 /nfs/dbraw/zinc/84/99/04/554849904.db2.gz SFJKXKIKNTZGEL-WNJJXGMVSA-N 1 2 565.699 5.479 50 0 KKAALO COc1cc(CNC(=O)COc2ccc(-c3csc4ccccc43)cc2C[NH+]2CCOCC2)cc(OC)c1 ZINC000101928702 554851866 /nfs/dbraw/zinc/85/18/66/554851866.db2.gz IRPXADFHFOLFQB-UHFFFAOYSA-N 1 2 532.662 5.113 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102141739 554888569 /nfs/dbraw/zinc/88/85/69/554888569.db2.gz IRNNMMWUIXTFGG-VWLOTQADSA-N 1 2 533.883 6.371 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1F ZINC000102141833 554888629 /nfs/dbraw/zinc/88/86/29/554888629.db2.gz NWEFNTJMNGZRCT-SANMLTNESA-N 1 2 550.980 6.222 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142554 554888945 /nfs/dbraw/zinc/88/89/45/554888945.db2.gz CKQNZGLUZLSWPP-VWLOTQADSA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102143042 554888957 /nfs/dbraw/zinc/88/89/57/554888957.db2.gz ATPBYCIBZUHIIM-RUZDIDTESA-N 1 2 555.527 6.933 50 0 KKAALO O=C(NCc1ccc2c(c1)OCO2)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000102216318 554898204 /nfs/dbraw/zinc/89/82/04/554898204.db2.gz YXWXTNNJXUBYIY-UHFFFAOYSA-N 1 2 619.743 6.755 50 0 KKAALO O=C(NCc1ccc2c(c1)OCO2)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000102216318 554898208 /nfs/dbraw/zinc/89/82/08/554898208.db2.gz YXWXTNNJXUBYIY-UHFFFAOYSA-N 1 2 619.743 6.755 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000102408717 554923069 /nfs/dbraw/zinc/92/30/69/554923069.db2.gz MSPQLJZVVZSMTO-MHZLTWQESA-N 1 2 576.040 5.752 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000102410438 554923307 /nfs/dbraw/zinc/92/33/07/554923307.db2.gz CSMVTMSJSPXXCQ-UJDYDHSLSA-N 1 2 553.768 9.623 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000102434404 554927597 /nfs/dbraw/zinc/92/75/97/554927597.db2.gz SVSCQAOVTQLVFU-YLWZKEKXSA-N 1 2 576.652 6.688 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000102434404 554927601 /nfs/dbraw/zinc/92/76/01/554927601.db2.gz SVSCQAOVTQLVFU-YLWZKEKXSA-N 1 2 576.652 6.688 50 0 KKAALO O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102590841 554973883 /nfs/dbraw/zinc/97/38/83/554973883.db2.gz BXHOWAXPAIRMPS-RUZDIDTESA-N 1 2 538.944 6.353 50 0 KKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000102591742 554974100 /nfs/dbraw/zinc/97/41/00/554974100.db2.gz MNXWPLVHQKCHAY-MHZLTWQESA-N 1 2 531.018 6.637 50 0 KKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000102596122 554976870 /nfs/dbraw/zinc/97/68/70/554976870.db2.gz LJWAPMCKGOHTET-VSGBNLITSA-N 1 2 545.045 6.955 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc1 ZINC000102680345 555005315 /nfs/dbraw/zinc/00/53/15/555005315.db2.gz UIVXQKBPQQNHLQ-WINIVTDRSA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc1 ZINC000102680345 555005318 /nfs/dbraw/zinc/00/53/18/555005318.db2.gz UIVXQKBPQQNHLQ-WINIVTDRSA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000102722616 555020743 /nfs/dbraw/zinc/02/07/43/555020743.db2.gz VPGNVJIUQSTWLR-MHZLTWQESA-N 1 2 546.014 5.743 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1)c1cccc(C)c1 ZINC000102770893 555058555 /nfs/dbraw/zinc/05/85/55/555058555.db2.gz CTWLWVPOSPZNGF-SNCSUOKWSA-N 1 2 580.128 7.262 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1)c1cccc(C)c1 ZINC000102770893 555058557 /nfs/dbraw/zinc/05/85/57/555058557.db2.gz CTWLWVPOSPZNGF-SNCSUOKWSA-N 1 2 580.128 7.262 50 0 KKAALO O=C(NCc1ccccc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000102808366 555073745 /nfs/dbraw/zinc/07/37/45/555073745.db2.gz AILKTBCIJHOPOM-UHFFFAOYSA-N 1 2 575.734 7.026 50 0 KKAALO O=C(NCc1ccccc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000102808366 555073747 /nfs/dbraw/zinc/07/37/47/555073747.db2.gz AILKTBCIJHOPOM-UHFFFAOYSA-N 1 2 575.734 7.026 50 0 KKAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839707 555081044 /nfs/dbraw/zinc/08/10/44/555081044.db2.gz QVOQAHIGCQRPTJ-KSFYIVLOSA-N 1 2 578.484 5.540 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102882916 555111413 /nfs/dbraw/zinc/11/14/13/555111413.db2.gz LKUCILOATDZQQU-AREMUKBSSA-N 1 2 553.816 8.193 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102882916 555111416 /nfs/dbraw/zinc/11/14/16/555111416.db2.gz LKUCILOATDZQQU-AREMUKBSSA-N 1 2 553.816 8.193 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000102937034 555165132 /nfs/dbraw/zinc/16/51/32/555165132.db2.gz HVQBWHRFWYWTAU-XMMPIXPASA-N 1 2 594.034 5.112 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000102937034 555165134 /nfs/dbraw/zinc/16/51/34/555165134.db2.gz HVQBWHRFWYWTAU-XMMPIXPASA-N 1 2 594.034 5.112 50 0 KKAALO O=C(c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000102955694 555173745 /nfs/dbraw/zinc/17/37/45/555173745.db2.gz PRDHTWHRPAMEFN-UHFFFAOYSA-N 1 2 537.991 5.118 50 0 KKAALO O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000103017292 555210034 /nfs/dbraw/zinc/21/00/34/555210034.db2.gz UPINGELHNRYMEY-UHFFFAOYSA-N 1 2 570.649 5.704 50 0 KKAALO O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000103017292 555210037 /nfs/dbraw/zinc/21/00/37/555210037.db2.gz UPINGELHNRYMEY-UHFFFAOYSA-N 1 2 570.649 5.704 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@@H](C)C2)cc1 ZINC000103026412 555216368 /nfs/dbraw/zinc/21/63/68/555216368.db2.gz VIWUNFPAPGVQTB-PPHZAIPVSA-N 1 2 539.101 5.122 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@@H](C)C2)cc1 ZINC000103026412 555216371 /nfs/dbraw/zinc/21/63/71/555216371.db2.gz VIWUNFPAPGVQTB-PPHZAIPVSA-N 1 2 539.101 5.122 50 0 KKAALO Cc1nnsc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026697 555216469 /nfs/dbraw/zinc/21/64/69/555216469.db2.gz ZZOQIMPRXGUWOD-NRFANRHFSA-N 1 2 524.996 5.235 50 0 KKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000103026651 555216507 /nfs/dbraw/zinc/21/65/07/555216507.db2.gz KSNMYRYXYLZKDD-MUUNZHRXSA-N 1 2 564.513 6.981 50 0 KKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000103026649 555216527 /nfs/dbraw/zinc/21/65/27/555216527.db2.gz KSNMYRYXYLZKDD-NDEPHWFRSA-N 1 2 564.513 6.981 50 0 KKAALO CSc1ncccc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103026724 555216685 /nfs/dbraw/zinc/21/66/85/555216685.db2.gz GLTJMBFMKVJMGO-DEOSSOPVSA-N 1 2 550.046 6.192 50 0 KKAALO COc1cc(OC)cc([C@H](CC(=O)N2CCN(c3ccccc3Cl)CC2)c2c[nH+]c3ccc(Cl)cn32)c1 ZINC000103029876 555218522 /nfs/dbraw/zinc/21/85/22/555218522.db2.gz QHQANOQAMJTFGQ-QHCPKHFHSA-N 1 2 539.463 5.529 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031581 555219549 /nfs/dbraw/zinc/21/95/49/555219549.db2.gz HZDQQEBNBZYVRP-SANMLTNESA-N 1 2 567.054 5.214 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc2)c1 ZINC000103032448 555220153 /nfs/dbraw/zinc/22/01/53/555220153.db2.gz XIVUVPBVPHDVRJ-VWLOTQADSA-N 1 2 553.046 5.932 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033081 555220683 /nfs/dbraw/zinc/22/06/83/555220683.db2.gz IHULKDQFSDPULY-SANMLTNESA-N 1 2 569.045 5.632 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033224 555220894 /nfs/dbraw/zinc/22/08/94/555220894.db2.gz GRBVOILFAMWJCM-SANMLTNESA-N 1 2 535.493 5.266 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033259 555220910 /nfs/dbraw/zinc/22/09/10/555220910.db2.gz MKOJSHZCXXRMEC-AREMUKBSSA-N 1 2 535.493 5.266 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033226 555220927 /nfs/dbraw/zinc/22/09/27/555220927.db2.gz GRBVOILFAMWJCM-AREMUKBSSA-N 1 2 535.493 5.266 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045764 555228167 /nfs/dbraw/zinc/22/81/67/555228167.db2.gz MCBCWCOCRHTELZ-RUZDIDTESA-N 1 2 561.893 6.149 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)c2)C1 ZINC000103067717 555248051 /nfs/dbraw/zinc/24/80/51/555248051.db2.gz RJYJGOMKOROZAB-VWLOTQADSA-N 1 2 627.733 5.838 50 0 KKAALO CCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1cc(F)ccc1F ZINC000103074241 555253678 /nfs/dbraw/zinc/25/36/78/555253678.db2.gz UDDRXSIWIDKXJW-UHFFFAOYSA-N 1 2 558.500 7.627 50 0 KKAALO CCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1cc(F)ccc1F ZINC000103074241 555253682 /nfs/dbraw/zinc/25/36/82/555253682.db2.gz UDDRXSIWIDKXJW-UHFFFAOYSA-N 1 2 558.500 7.627 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000103075459 555254996 /nfs/dbraw/zinc/25/49/96/555254996.db2.gz STJPFTBWKLPUAU-OAQYLSRUSA-N 1 2 575.967 5.981 50 0 KKAALO Cc1ccccc1S(=O)(=O)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103091089 555269929 /nfs/dbraw/zinc/26/99/29/555269929.db2.gz YVAVQWYKCSUPPH-UHFFFAOYSA-N 1 2 533.521 5.804 50 0 KKAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c(C)cc1Cl ZINC000103091050 555269948 /nfs/dbraw/zinc/26/99/48/555269948.db2.gz GZZARTYWEZBBHP-UHFFFAOYSA-N 1 2 581.993 6.766 50 0 KKAALO O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103091095 555269962 /nfs/dbraw/zinc/26/99/62/555269962.db2.gz QEXGZZFRZZGTDL-VWLOTQADSA-N 1 2 541.447 5.384 50 0 KKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000103091154 555270217 /nfs/dbraw/zinc/27/02/17/555270217.db2.gz RLGHGUVOCRTDIL-LJAQVGFWSA-N 1 2 544.664 5.256 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000103104273 555281599 /nfs/dbraw/zinc/28/15/99/555281599.db2.gz GXFJXGHBYDTGKJ-MHZLTWQESA-N 1 2 533.065 5.061 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1 ZINC000103121390 555290489 /nfs/dbraw/zinc/29/04/89/555290489.db2.gz UPSINAAYDQRSKR-UHFFFAOYSA-N 1 2 577.794 8.188 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1 ZINC000103121390 555290491 /nfs/dbraw/zinc/29/04/91/555290491.db2.gz UPSINAAYDQRSKR-UHFFFAOYSA-N 1 2 577.794 8.188 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000103121363 555290531 /nfs/dbraw/zinc/29/05/31/555290531.db2.gz NIQIXRIGJKLCTJ-UHFFFAOYSA-N 1 2 543.752 7.769 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000103121363 555290532 /nfs/dbraw/zinc/29/05/32/555290532.db2.gz NIQIXRIGJKLCTJ-UHFFFAOYSA-N 1 2 543.752 7.769 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1)N1CCOCC1 ZINC000103123685 555291830 /nfs/dbraw/zinc/29/18/30/555291830.db2.gz DGHMJHMAQDCQOX-UHFFFAOYSA-N 1 2 617.815 7.419 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1)N1CCOCC1 ZINC000103123685 555291832 /nfs/dbraw/zinc/29/18/32/555291832.db2.gz DGHMJHMAQDCQOX-UHFFFAOYSA-N 1 2 617.815 7.419 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103125167 555293247 /nfs/dbraw/zinc/29/32/47/555293247.db2.gz MVWKOERKHLKTDK-NDEPHWFRSA-N 1 2 550.055 5.437 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103137587 555307794 /nfs/dbraw/zinc/30/77/94/555307794.db2.gz BEGYXWGJTYTWLX-RUZDIDTESA-N 1 2 607.016 6.642 50 0 KKAALO Cc1[nH+]c(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1C ZINC000103154684 555319414 /nfs/dbraw/zinc/31/94/14/555319414.db2.gz HUFZFWZUARFWRV-UHFFFAOYSA-N 1 2 523.481 6.152 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)cc1 ZINC000103181133 555329008 /nfs/dbraw/zinc/32/90/08/555329008.db2.gz LEZWABZCWMLXOY-UHFFFAOYSA-N 1 2 545.752 7.606 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)cc1 ZINC000103181133 555329013 /nfs/dbraw/zinc/32/90/13/555329013.db2.gz LEZWABZCWMLXOY-UHFFFAOYSA-N 1 2 545.752 7.606 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000103259654 555346333 /nfs/dbraw/zinc/34/63/33/555346333.db2.gz DLUGPMFYELQIDK-UHFFFAOYSA-N 1 2 565.117 6.662 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)c1 ZINC000103259687 555346356 /nfs/dbraw/zinc/34/63/56/555346356.db2.gz CWFPGFKZJUIFKN-UHFFFAOYSA-N 1 2 576.644 6.715 50 0 KKAALO CCOc1ccccc1N1CCN(C(=O)c2csc(C[N@H+](CCc3ccc(OC)c(OC)c3)Cc3ccc(C)cc3)n2)CC1 ZINC000103296909 555354666 /nfs/dbraw/zinc/35/46/66/555354666.db2.gz FDUPCMJMDNDQNS-UHFFFAOYSA-N 1 2 614.812 6.075 50 0 KKAALO CCOc1ccccc1N1CCN(C(=O)c2csc(C[N@@H+](CCc3ccc(OC)c(OC)c3)Cc3ccc(C)cc3)n2)CC1 ZINC000103296909 555354670 /nfs/dbraw/zinc/35/46/70/555354670.db2.gz FDUPCMJMDNDQNS-UHFFFAOYSA-N 1 2 614.812 6.075 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000103296779 555354721 /nfs/dbraw/zinc/35/47/21/555354721.db2.gz DCUXMVRZGLXSAW-UHFFFAOYSA-N 1 2 605.204 6.329 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000103296779 555354726 /nfs/dbraw/zinc/35/47/26/555354726.db2.gz DCUXMVRZGLXSAW-UHFFFAOYSA-N 1 2 605.204 6.329 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000103296834 555354836 /nfs/dbraw/zinc/35/48/36/555354836.db2.gz ZTTUHDDWYIVJGG-UHFFFAOYSA-N 1 2 630.830 6.804 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000103296834 555354839 /nfs/dbraw/zinc/35/48/39/555354839.db2.gz ZTTUHDDWYIVJGG-UHFFFAOYSA-N 1 2 630.830 6.804 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3cccc(C)c3)N(C(=O)C3CCCC3)CC4)o2)CC1 ZINC000103298346 555355145 /nfs/dbraw/zinc/35/51/45/555355145.db2.gz PLLYJDQKPPDLFP-MGBGTMOVSA-N 1 2 585.745 5.236 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)n3c2)c1 ZINC000103360248 555364510 /nfs/dbraw/zinc/36/45/10/555364510.db2.gz XUEZYPVMJNWNJI-UHFFFAOYSA-N 1 2 623.779 5.840 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000103361362 555365311 /nfs/dbraw/zinc/36/53/11/555365311.db2.gz YYSAKWIXFMJETR-QYBDOPJKSA-N 1 2 560.617 5.618 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000103361362 555365313 /nfs/dbraw/zinc/36/53/13/555365313.db2.gz YYSAKWIXFMJETR-QYBDOPJKSA-N 1 2 560.617 5.618 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103372943 555368071 /nfs/dbraw/zinc/36/80/71/555368071.db2.gz IDPLCNASQGGCLB-UHFFFAOYSA-N 1 2 563.126 7.494 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4)CC3)n2c1 ZINC000103372954 555368105 /nfs/dbraw/zinc/36/81/05/555368105.db2.gz CSYHKNAFJXHQRW-UHFFFAOYSA-N 1 2 555.509 7.242 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@@H](OC)C3)CC2)c1 ZINC000103372930 555368155 /nfs/dbraw/zinc/36/81/55/555368155.db2.gz XCTZTEVTUQAZKA-BHBYDHKZSA-N 1 2 566.746 6.143 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3cccc(C(=O)NCc4ccccc4)c3)[nH+]c(C)c2C)cc1OC ZINC000103381139 555371737 /nfs/dbraw/zinc/37/17/37/555371737.db2.gz OTVYHKDMCIYQJB-UHFFFAOYSA-N 1 2 556.732 6.012 50 0 KKAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103392306 555376622 /nfs/dbraw/zinc/37/66/22/555376622.db2.gz XBWXBRBLSSXUKG-UHFFFAOYSA-N 1 2 561.082 5.967 50 0 KKAALO CCS(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103396523 555382202 /nfs/dbraw/zinc/38/22/02/555382202.db2.gz XPYOAONTWREZIV-UHFFFAOYSA-N 1 2 551.137 6.004 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000103398318 555384818 /nfs/dbraw/zinc/38/48/18/555384818.db2.gz RUDKADFFLKTADP-UHFFFAOYSA-N 1 2 558.707 6.850 50 0 KKAALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398295 555384966 /nfs/dbraw/zinc/38/49/66/555384966.db2.gz PEEPAVYYGLXJBE-UHFFFAOYSA-N 1 2 596.678 7.860 50 0 KKAALO O=C(Nc1ccc(F)cc1F)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398427 555385032 /nfs/dbraw/zinc/38/50/32/555385032.db2.gz AZIRUCLWYNETGI-UHFFFAOYSA-N 1 2 591.584 7.315 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103398461 555385194 /nfs/dbraw/zinc/38/51/94/555385194.db2.gz MIQIUDCXOQLDNH-UHFFFAOYSA-N 1 2 578.763 6.698 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103403357 555389284 /nfs/dbraw/zinc/38/92/84/555389284.db2.gz NHYBTLAVPONPSB-UFHPHHKVSA-N 1 2 594.653 6.676 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103404376 555390634 /nfs/dbraw/zinc/39/06/34/555390634.db2.gz QDFVINQSLLXSTI-GGXMVOPNSA-N 1 2 540.683 5.965 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000103420203 555400487 /nfs/dbraw/zinc/40/04/87/555400487.db2.gz HWSHUFKNZOSBIL-HHHXNRCGSA-N 1 2 553.600 5.818 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@@H](OC)C3)CC2)c1 ZINC000103422766 555403456 /nfs/dbraw/zinc/40/34/56/555403456.db2.gz MENMFGZVUVZMNN-LITSAYRRSA-N 1 2 538.692 5.526 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000103427501 555408729 /nfs/dbraw/zinc/40/87/29/555408729.db2.gz AEWHPDYWUBTWIR-UHFFFAOYSA-N 1 2 589.061 7.607 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103428498 555411042 /nfs/dbraw/zinc/41/10/42/555411042.db2.gz QRTNOBJTLDBELR-UHFFFAOYSA-N 1 2 560.698 5.928 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1Cc1ccccc1 ZINC000103436895 555418237 /nfs/dbraw/zinc/41/82/37/555418237.db2.gz AQYFFLIUYYWPNR-UHFFFAOYSA-N 1 2 550.547 6.328 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000103519311 555424924 /nfs/dbraw/zinc/42/49/24/555424924.db2.gz CIXUWJIHVMCUGX-KCQQKVKYSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000103519311 555424926 /nfs/dbraw/zinc/42/49/26/555424926.db2.gz CIXUWJIHVMCUGX-KCQQKVKYSA-N 1 2 574.608 5.825 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103523119 555427302 /nfs/dbraw/zinc/42/73/02/555427302.db2.gz DONVODVJWMZPAL-HATVSKDLSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000103523119 555427304 /nfs/dbraw/zinc/42/73/04/555427304.db2.gz DONVODVJWMZPAL-HATVSKDLSA-N 1 2 570.645 6.076 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103529812 555430319 /nfs/dbraw/zinc/43/03/19/555430319.db2.gz TXVNHDUTJPUEOX-FVYOSNSJSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103529812 555430320 /nfs/dbraw/zinc/43/03/20/555430320.db2.gz TXVNHDUTJPUEOX-FVYOSNSJSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000103530597 555430838 /nfs/dbraw/zinc/43/08/38/555430838.db2.gz SJGOZCKXYPTXHE-SOOJPDKZSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000103530597 555430842 /nfs/dbraw/zinc/43/08/42/555430842.db2.gz SJGOZCKXYPTXHE-SOOJPDKZSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103538615 555437171 /nfs/dbraw/zinc/43/71/71/555437171.db2.gz SDMNBEJABAUBGL-KCQQKVKYSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103538615 555437172 /nfs/dbraw/zinc/43/71/72/555437172.db2.gz SDMNBEJABAUBGL-KCQQKVKYSA-N 1 2 570.601 5.406 50 0 KKAALO C[C@H]1S[C@@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000103555551 555445791 /nfs/dbraw/zinc/44/57/91/555445791.db2.gz HTSLORJIJDNBKV-IIMAJNMQSA-N 1 2 532.109 5.920 50 0 KKAALO C[C@@H]1S[C@@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000103555556 555445901 /nfs/dbraw/zinc/44/59/01/555445901.db2.gz HTSLORJIJDNBKV-URAOTHONSA-N 1 2 532.109 5.920 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757455 571385772 /nfs/dbraw/zinc/38/57/72/571385772.db2.gz SEWTVRIAWUSVQU-LQJZCPKCSA-N 1 2 553.747 6.650 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757455 571385773 /nfs/dbraw/zinc/38/57/73/571385773.db2.gz SEWTVRIAWUSVQU-LQJZCPKCSA-N 1 2 553.747 6.650 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3cc(C)ccc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966723 571388618 /nfs/dbraw/zinc/38/86/18/571388618.db2.gz AIPNSURLKHRODG-NOZRDPDXSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3cc(C)ccc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966723 571388619 /nfs/dbraw/zinc/38/86/19/571388619.db2.gz AIPNSURLKHRODG-NOZRDPDXSA-N 1 2 503.643 5.470 50 0 KKAALO CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@@H]32)C1 ZINC000118915769 571444004 /nfs/dbraw/zinc/44/40/04/571444004.db2.gz KAGXMVQQPAECLR-QHBLPXIISA-N 1 2 548.768 7.264 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1ccccc1 ZINC000146095764 571456559 /nfs/dbraw/zinc/45/65/59/571456559.db2.gz MTPKVCNIGLTNNJ-IZLXSDGUSA-N 1 2 501.696 6.004 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1ccccc1 ZINC000146095764 571456560 /nfs/dbraw/zinc/45/65/60/571456560.db2.gz MTPKVCNIGLTNNJ-IZLXSDGUSA-N 1 2 501.696 6.004 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1ccccc1 ZINC000146095543 571456632 /nfs/dbraw/zinc/45/66/32/571456632.db2.gz MTPKVCNIGLTNNJ-NSOVKSMOSA-N 1 2 501.696 6.004 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1ccccc1 ZINC000146095543 571456633 /nfs/dbraw/zinc/45/66/33/571456633.db2.gz MTPKVCNIGLTNNJ-NSOVKSMOSA-N 1 2 501.696 6.004 50 0 KKAALO CC(C)(C)c1ccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)c4ccccc4SCc4ccccc4)ccc32)cc1 ZINC000150417775 571486332 /nfs/dbraw/zinc/48/63/32/571486332.db2.gz RVXOMPJGHMICLK-UHFFFAOYSA-N 1 2 660.884 7.594 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000150428353 571491983 /nfs/dbraw/zinc/49/19/83/571491983.db2.gz XSWDFWVEFIXRBE-SOOJPDKZSA-N 1 2 633.498 6.356 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000150428353 571491984 /nfs/dbraw/zinc/49/19/84/571491984.db2.gz XSWDFWVEFIXRBE-SOOJPDKZSA-N 1 2 633.498 6.356 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000150431555 571493646 /nfs/dbraw/zinc/49/36/46/571493646.db2.gz CRGYELFGIFDLIQ-MHZLTWQESA-N 1 2 642.967 7.113 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000150445367 571500533 /nfs/dbraw/zinc/50/05/33/571500533.db2.gz JHXXHRGBCRVUQT-UHFFFAOYSA-N 1 2 790.968 5.903 50 0 KKAALO COc1ccc(NC(=O)COc2ccc([C@H]3c4c(C)nn(-c5ccccc5)c4[NH+]=C4N(Cc5ccccc5)c5ccccc5N43)cc2OC)cc1 ZINC000150447966 571501466 /nfs/dbraw/zinc/50/14/66/571501466.db2.gz WPJASZLFOTXWTL-KDXMTYKHSA-N 1 2 676.777 7.833 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3cccc(F)c3)c(=S)[nH]c2=O)c2c(O)n(-c3cccc(F)c3)c(=S)[nH]c2=O)cc1C[NH+]1CCCCC1 ZINC000150452613 571503187 /nfs/dbraw/zinc/50/31/87/571503187.db2.gz SMRCPASNVVFURO-UHFFFAOYSA-N 1 2 691.782 5.220 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(C(C)C)[nH+]c2c1 ZINC000263585596 572119241 /nfs/dbraw/zinc/11/92/41/572119241.db2.gz KKHIJKWQUCZCPB-UMPYMBDESA-N 1 2 655.796 6.328 50 0 KKAALO O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@H](COc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)C1 ZINC000299755489 572134945 /nfs/dbraw/zinc/13/49/45/572134945.db2.gz DMUARAYHMTUKQH-MHZLTWQESA-N 1 2 535.692 5.330 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(F)c(Oc2ccccc2)c1 ZINC000334163507 572154875 /nfs/dbraw/zinc/15/48/75/572154875.db2.gz VHMIUNWIUKZNOO-UHSQPCAPSA-N 1 2 520.601 5.782 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(F)c(Oc2ccccc2)c1 ZINC000334163506 572154962 /nfs/dbraw/zinc/15/49/62/572154962.db2.gz VHMIUNWIUKZNOO-LITSAYRRSA-N 1 2 520.601 5.782 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229608612 572155789 /nfs/dbraw/zinc/15/57/89/572155789.db2.gz VYLWJTHGALUMKA-CPJIJYJCSA-N 1 2 574.608 5.825 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(F)c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229608612 572155791 /nfs/dbraw/zinc/15/57/91/572155791.db2.gz VYLWJTHGALUMKA-CPJIJYJCSA-N 1 2 574.608 5.825 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229603589 572155827 /nfs/dbraw/zinc/15/58/27/572155827.db2.gz SSAXPXLTMOAPIU-URURZURFSA-N 1 2 572.636 6.595 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229603589 572155830 /nfs/dbraw/zinc/15/58/30/572155830.db2.gz SSAXPXLTMOAPIU-URURZURFSA-N 1 2 572.636 6.595 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000229626593 572157697 /nfs/dbraw/zinc/15/76/97/572157697.db2.gz WUAODBBQPJEWPB-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000229626593 572157702 /nfs/dbraw/zinc/15/77/02/572157702.db2.gz WUAODBBQPJEWPB-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000229622207 572157754 /nfs/dbraw/zinc/15/77/54/572157754.db2.gz JHARCBVMTBBHAN-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000229622207 572157759 /nfs/dbraw/zinc/15/77/59/572157759.db2.gz JHARCBVMTBBHAN-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000229638687 572158313 /nfs/dbraw/zinc/15/83/13/572158313.db2.gz LOLZTPKNQFAKPE-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000229638687 572158317 /nfs/dbraw/zinc/15/83/17/572158317.db2.gz LOLZTPKNQFAKPE-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229633541 572158502 /nfs/dbraw/zinc/15/85/02/572158502.db2.gz RTQYDJFDQDYJFO-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229633541 572158505 /nfs/dbraw/zinc/15/85/05/572158505.db2.gz RTQYDJFDQDYJFO-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229641922 572159038 /nfs/dbraw/zinc/15/90/38/572159038.db2.gz IDLQFZFUMPFHQZ-NIKYWZLZSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229641922 572159042 /nfs/dbraw/zinc/15/90/42/572159042.db2.gz IDLQFZFUMPFHQZ-NIKYWZLZSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000229644470 572159102 /nfs/dbraw/zinc/15/91/02/572159102.db2.gz NHYKODDUGWTYEY-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000229644470 572159104 /nfs/dbraw/zinc/15/91/04/572159104.db2.gz NHYKODDUGWTYEY-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229646094 572159120 /nfs/dbraw/zinc/15/91/20/572159120.db2.gz HUUQWSQNLAVVGP-CPJIJYJCSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229646094 572159123 /nfs/dbraw/zinc/15/91/23/572159123.db2.gz HUUQWSQNLAVVGP-CPJIJYJCSA-N 1 2 589.047 6.247 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000229958411 572173828 /nfs/dbraw/zinc/17/38/28/572173828.db2.gz FZDYDBZLNGWCSE-DZXMAZIDSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000229958411 572173831 /nfs/dbraw/zinc/17/38/31/572173831.db2.gz FZDYDBZLNGWCSE-DZXMAZIDSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc([C@H]([NH2+][C@H](C)c2ccccc2)P(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000245325258 572231328 /nfs/dbraw/zinc/23/13/28/572231328.db2.gz DNHREJPBNLHGJH-HHAZALRTSA-N 1 2 597.821 10.193 50 0 KKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000245326515 572232867 /nfs/dbraw/zinc/23/28/67/572232867.db2.gz FORUNBKXEAGUSI-LEWJYISDSA-N 1 2 507.556 6.948 50 0 KKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000245326515 572232872 /nfs/dbraw/zinc/23/28/72/572232872.db2.gz FORUNBKXEAGUSI-LEWJYISDSA-N 1 2 507.556 6.948 50 0 KKAALO CC(C)N(C[C@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326636 572232875 /nfs/dbraw/zinc/23/28/75/572232875.db2.gz GPYPMTXZOSLUGD-RDGATRHJSA-N 1 2 534.544 6.889 50 0 KKAALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000245327396 572234113 /nfs/dbraw/zinc/23/41/13/572234113.db2.gz PKHULJNYASEEFZ-XFBWMNOSSA-N 1 2 556.618 5.543 50 0 KKAALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC(c4ccccc4)c4ccccc4)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000245327396 572234115 /nfs/dbraw/zinc/23/41/15/572234115.db2.gz PKHULJNYASEEFZ-XFBWMNOSSA-N 1 2 556.618 5.543 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247806791 572245217 /nfs/dbraw/zinc/24/52/17/572245217.db2.gz BNLNAGUUOSJUPJ-GYPIRZFJSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247806791 572245219 /nfs/dbraw/zinc/24/52/19/572245219.db2.gz BNLNAGUUOSJUPJ-GYPIRZFJSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247851073 572246316 /nfs/dbraw/zinc/24/63/16/572246316.db2.gz GZBQTBKLJFKHPL-GGVMLGSCSA-N 1 2 575.020 6.050 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247851073 572246320 /nfs/dbraw/zinc/24/63/20/572246320.db2.gz GZBQTBKLJFKHPL-GGVMLGSCSA-N 1 2 575.020 6.050 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000248132592 572254716 /nfs/dbraw/zinc/25/47/16/572254716.db2.gz LOLZTPKNQFAKPE-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000248132592 572254717 /nfs/dbraw/zinc/25/47/17/572254717.db2.gz LOLZTPKNQFAKPE-GGVMLGSCSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248132531 572254735 /nfs/dbraw/zinc/25/47/35/572254735.db2.gz LMOZLHGQLLMZBV-HQMQMYHNSA-N 1 2 579.027 6.469 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248132531 572254736 /nfs/dbraw/zinc/25/47/36/572254736.db2.gz LMOZLHGQLLMZBV-HQMQMYHNSA-N 1 2 579.027 6.469 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248137228 572255102 /nfs/dbraw/zinc/25/51/02/572255102.db2.gz NLTDXXIXLCCPPL-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248137228 572255103 /nfs/dbraw/zinc/25/51/03/572255103.db2.gz NLTDXXIXLCCPPL-CPONHVLOSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248140688 572255244 /nfs/dbraw/zinc/25/52/44/572255244.db2.gz PUKLYKFPAPHFDD-JXFTZBDYSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000248140688 572255245 /nfs/dbraw/zinc/25/52/45/572255245.db2.gz PUKLYKFPAPHFDD-JXFTZBDYSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248140451 572255282 /nfs/dbraw/zinc/25/52/82/572255282.db2.gz PMLQCFRCIHRQEF-HQMQMYHNSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248140451 572255283 /nfs/dbraw/zinc/25/52/83/572255283.db2.gz PMLQCFRCIHRQEF-HQMQMYHNSA-N 1 2 544.582 5.816 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250202 572257114 /nfs/dbraw/zinc/25/71/14/572257114.db2.gz IPGGCZWBQGQORS-IKOFWZASSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250202 572257115 /nfs/dbraw/zinc/25/71/15/572257115.db2.gz IPGGCZWBQGQORS-IKOFWZASSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250202 572257116 /nfs/dbraw/zinc/25/71/16/572257116.db2.gz IPGGCZWBQGQORS-IKOFWZASSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250202 572257117 /nfs/dbraw/zinc/25/71/17/572257117.db2.gz IPGGCZWBQGQORS-IKOFWZASSA-N 1 2 566.654 5.426 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248380652 572258716 /nfs/dbraw/zinc/25/87/16/572258716.db2.gz QTWUYFYGPMEWTJ-JXFTZBDYSA-N 1 2 558.609 6.206 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248380652 572258717 /nfs/dbraw/zinc/25/87/17/572258717.db2.gz QTWUYFYGPMEWTJ-JXFTZBDYSA-N 1 2 558.609 6.206 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000252346837 572260072 /nfs/dbraw/zinc/26/00/72/572260072.db2.gz HWLZFNGKLIGLMZ-XAZDILKDSA-N 1 2 544.582 5.674 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000252346837 572260074 /nfs/dbraw/zinc/26/00/74/572260074.db2.gz HWLZFNGKLIGLMZ-XAZDILKDSA-N 1 2 544.582 5.674 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000252517826 572262268 /nfs/dbraw/zinc/26/22/68/572262268.db2.gz SLSLNGFHWOQONH-FUABUCQOSA-N 1 2 544.676 6.682 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000252517826 572262270 /nfs/dbraw/zinc/26/22/70/572262270.db2.gz SLSLNGFHWOQONH-FUABUCQOSA-N 1 2 544.676 6.682 50 0 KKAALO CCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000252517826 572262271 /nfs/dbraw/zinc/26/22/71/572262271.db2.gz SLSLNGFHWOQONH-FUABUCQOSA-N 1 2 544.676 6.682 50 0 KKAALO CCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000252517826 572262273 /nfs/dbraw/zinc/26/22/73/572262273.db2.gz SLSLNGFHWOQONH-FUABUCQOSA-N 1 2 544.676 6.682 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253371137 572282178 /nfs/dbraw/zinc/28/21/78/572282178.db2.gz AFZHKYXVJZOBBU-HXLKRRFRSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253371137 572282179 /nfs/dbraw/zinc/28/21/79/572282179.db2.gz AFZHKYXVJZOBBU-HXLKRRFRSA-N 1 2 589.091 7.111 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373743 572282199 /nfs/dbraw/zinc/28/21/99/572282199.db2.gz JZSUNOCFUSEVEY-FUABUCQOSA-N 1 2 560.675 6.517 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373743 572282200 /nfs/dbraw/zinc/28/22/00/572282200.db2.gz JZSUNOCFUSEVEY-FUABUCQOSA-N 1 2 560.675 6.517 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000253388952 572283138 /nfs/dbraw/zinc/28/31/38/572283138.db2.gz CZAFBVXKXFTONJ-MRDQGFSESA-N 1 2 546.495 5.515 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000253388952 572283139 /nfs/dbraw/zinc/28/31/39/572283139.db2.gz CZAFBVXKXFTONJ-MRDQGFSESA-N 1 2 546.495 5.515 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000253487443 572290568 /nfs/dbraw/zinc/29/05/68/572290568.db2.gz KJMJZULSXYHGRT-XAZDILKDSA-N 1 2 526.592 5.535 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000253487443 572290570 /nfs/dbraw/zinc/29/05/70/572290570.db2.gz KJMJZULSXYHGRT-XAZDILKDSA-N 1 2 526.592 5.535 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253487591 572290653 /nfs/dbraw/zinc/29/06/53/572290653.db2.gz MGKOMNMQYXSJFY-GGVMLGSCSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253487591 572290654 /nfs/dbraw/zinc/29/06/54/572290654.db2.gz MGKOMNMQYXSJFY-GGVMLGSCSA-N 1 2 558.565 5.536 50 0 KKAALO CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C[C@@H](OC(C)=O)CC[C@]23C)[C@H]2CC[C@@H]([C@@H](C)CCc3[nH]c4ccccc4[nH+]3)[C@@]21C ZINC000253532408 572299139 /nfs/dbraw/zinc/29/91/39/572299139.db2.gz KAGXMVQQPAECLR-IXIFJBOMSA-N 1 2 548.768 7.264 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413902 1069810754 /nfs/dbraw/zinc/81/07/54/1069810754.db2.gz GCNPVQNSQCCGSM-SQHAQQRYSA-N 1 2 645.782 5.220 50 0 KKAALO CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000409414800 1069812361 /nfs/dbraw/zinc/81/23/61/1069812361.db2.gz ORCSDDXRZCRAIF-MHJFCCQBSA-N 1 2 627.742 5.513 50 0 KKAALO COc1ccccc1C[N@@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@H]2CCCO2)C1 ZINC000102436904 1069858276 /nfs/dbraw/zinc/85/82/76/1069858276.db2.gz KLRIDZYHZXDULX-JOCHJYFZSA-N 1 2 548.989 6.382 50 0 KKAALO COc1ccccc1C[N@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@H]2CCCO2)C1 ZINC000102436904 1069858296 /nfs/dbraw/zinc/85/82/96/1069858296.db2.gz KLRIDZYHZXDULX-JOCHJYFZSA-N 1 2 548.989 6.382 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101278467 1070954504 /nfs/dbraw/zinc/95/45/04/1070954504.db2.gz CMHRWPLYXIEDRY-DJLQPTFLSA-N 1 2 516.622 6.038 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101278467 1070954511 /nfs/dbraw/zinc/95/45/11/1070954511.db2.gz CMHRWPLYXIEDRY-DJLQPTFLSA-N 1 2 516.622 6.038 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101311368 1070956385 /nfs/dbraw/zinc/95/63/85/1070956385.db2.gz YUXQSZSKEYQATJ-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101311368 1070956393 /nfs/dbraw/zinc/95/63/93/1070956393.db2.gz YUXQSZSKEYQATJ-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253486853 1071227572 /nfs/dbraw/zinc/22/75/72/1071227572.db2.gz AFQLCWMWVKJBCF-UPOHCCNUSA-N 1 2 560.631 5.655 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253486853 1071227580 /nfs/dbraw/zinc/22/75/80/1071227580.db2.gz AFQLCWMWVKJBCF-UPOHCCNUSA-N 1 2 560.631 5.655 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000229601673 1071250632 /nfs/dbraw/zinc/25/06/32/1071250632.db2.gz WPGGYJUEXCAPOP-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000229601673 1071250645 /nfs/dbraw/zinc/25/06/45/1071250645.db2.gz WPGGYJUEXCAPOP-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000013749965 1071313844 /nfs/dbraw/zinc/31/38/44/1071313844.db2.gz IKSYKLBAKNBIQF-FJUJMQFGSA-N 1 2 502.595 5.730 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000013749965 1071313860 /nfs/dbraw/zinc/31/38/60/1071313860.db2.gz IKSYKLBAKNBIQF-FJUJMQFGSA-N 1 2 502.595 5.730 50 0 KKAALO CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3c(-c4ccccc4)[nH+]c4cc(C)ccn43)C2=O)cc1 ZINC000012640406 1072823972 /nfs/dbraw/zinc/82/39/72/1072823972.db2.gz XFBGPFHQJCDJGL-NHFJDJAPSA-N 1 2 514.585 6.348 50 0 KKAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000097993254 1072841698 /nfs/dbraw/zinc/84/16/98/1072841698.db2.gz OALJUWLXFWRWFU-TWGQIWQCSA-N 1 2 524.086 5.515 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@H]4CCCO4)c2)OCC[N@H+](Cc2ccco2)C3)c(Cl)c1 ZINC000014881141 1072892811 /nfs/dbraw/zinc/89/28/11/1072892811.db2.gz VJTVWCQILXXQEF-HXUWFJFHSA-N 1 2 508.924 5.966 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@H]4CCCO4)c2)OCC[N@@H+](Cc2ccco2)C3)c(Cl)c1 ZINC000014881141 1072892826 /nfs/dbraw/zinc/89/28/26/1072892826.db2.gz VJTVWCQILXXQEF-HXUWFJFHSA-N 1 2 508.924 5.966 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700657 551529203 /nfs/dbraw/zinc/52/92/03/551529203.db2.gz FWFFRYXXSPKDEW-UHFFFAOYSA-N 1 2 588.749 5.815 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700657 551529206 /nfs/dbraw/zinc/52/92/06/551529206.db2.gz FWFFRYXXSPKDEW-UHFFFAOYSA-N 1 2 588.749 5.815 50 0 KKAALO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000001214616 551626243 /nfs/dbraw/zinc/62/62/43/551626243.db2.gz IOCTUAMMOOOKNO-IRLDBZIGSA-N 1 2 538.401 5.808 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c2cc1OC ZINC000001431467 551670517 /nfs/dbraw/zinc/67/05/17/551670517.db2.gz AAJVGYHGHHNDME-OAQYLSRUSA-N 1 2 542.676 6.801 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Nc3cccc(Cl)c3)c2cc1OC ZINC000001440295 551672796 /nfs/dbraw/zinc/67/27/96/551672796.db2.gz UHDYXJCCGNGMCO-UHFFFAOYSA-N 1 2 507.974 6.157 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc4c5c(cccc53)CC4)c2cc1OC ZINC000002140202 551774596 /nfs/dbraw/zinc/77/45/96/551774596.db2.gz COZOPYFDEZHCDQ-UHFFFAOYSA-N 1 2 534.612 6.364 50 0 biogenic KKAALO COc1ccccc1[C@@H]1N(c2ccc(Cl)c(Cl)c2)N=C(C(C)=O)N1c1ccc([NH+]2CCCCC2)cc1 ZINC000002177917 551784172 /nfs/dbraw/zinc/78/41/72/551784172.db2.gz BSKCRYTTXFEHSQ-NDEPHWFRSA-N 1 2 523.464 6.920 50 0 KKAALO CC[C@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000002657575 552149706 /nfs/dbraw/zinc/14/97/06/552149706.db2.gz ZQASYMCGVCKJGH-LJQANCHMSA-N 1 2 512.001 5.742 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(SC)cc3OC)c2cc1OC ZINC000002873955 552207337 /nfs/dbraw/zinc/20/73/37/552207337.db2.gz HIFSNCAWBUPRHZ-UHFFFAOYSA-N 1 2 534.634 5.843 50 0 biogenic KKAALO FC(F)Oc1cc(Cl)ccc1[C@@H]1C[C@@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000002919058 552219157 /nfs/dbraw/zinc/21/91/57/552219157.db2.gz PGRPEQLMKNOXSS-ICSRJNTNSA-N 1 2 504.762 7.200 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2)c1ccccc1 ZINC000002922987 552221879 /nfs/dbraw/zinc/22/18/79/552221879.db2.gz DVEXLIQWUFFHHZ-UHFFFAOYSA-N 1 2 584.185 8.078 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2)c1ccccc1 ZINC000002922987 552221881 /nfs/dbraw/zinc/22/18/81/552221881.db2.gz DVEXLIQWUFFHHZ-UHFFFAOYSA-N 1 2 584.185 8.078 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1 ZINC000002969488 552242671 /nfs/dbraw/zinc/24/26/71/552242671.db2.gz MLCFMCBKDNDNSM-UHFFFAOYSA-N 1 2 525.613 5.357 50 0 KKAALO CC[C@@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)Nc1cccc(OC)c1 ZINC000002969346 552242683 /nfs/dbraw/zinc/24/26/83/552242683.db2.gz XWIMKFALSJILEB-AREMUKBSSA-N 1 2 551.676 5.696 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 ZINC000003039325 552272502 /nfs/dbraw/zinc/27/25/02/552272502.db2.gz PJHVGNXZGGZRRR-UHFFFAOYSA-N 1 2 514.673 7.390 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 ZINC000003039325 552272503 /nfs/dbraw/zinc/27/25/03/552272503.db2.gz PJHVGNXZGGZRRR-UHFFFAOYSA-N 1 2 514.673 7.390 50 0 KKAALO COc1ccc(Cn2c(C)[nH+]c3c2cc(C)c(C)c3NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000003133396 552292699 /nfs/dbraw/zinc/29/26/99/552292699.db2.gz JJZXDTKEXWEPRQ-UHFFFAOYSA-N 1 2 538.884 6.779 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003301595 552346535 /nfs/dbraw/zinc/34/65/35/552346535.db2.gz HGGIUIVWEIXGBH-KRWDZBQOSA-N 1 2 571.493 5.430 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003301595 552346539 /nfs/dbraw/zinc/34/65/39/552346539.db2.gz HGGIUIVWEIXGBH-KRWDZBQOSA-N 1 2 571.493 5.430 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2c(F)cccc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000003307423 552349568 /nfs/dbraw/zinc/34/95/68/552349568.db2.gz MRGZQXLXHAXTDU-KRWDZBQOSA-N 1 2 559.059 5.389 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2c(F)cccc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000003307423 552349570 /nfs/dbraw/zinc/34/95/70/552349570.db2.gz MRGZQXLXHAXTDU-KRWDZBQOSA-N 1 2 559.059 5.389 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1cc(C)c3ccccc3n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003307845 552349796 /nfs/dbraw/zinc/34/97/96/552349796.db2.gz UMRZHJILHQXDRH-HXUWFJFHSA-N 1 2 545.730 6.459 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1cc(C)c3ccccc3n1)C[N@H+](Cc1ccccc1)CC2 ZINC000003307845 552349798 /nfs/dbraw/zinc/34/97/98/552349798.db2.gz UMRZHJILHQXDRH-HXUWFJFHSA-N 1 2 545.730 6.459 50 0 KKAALO CC[C@H](c1nnc(Sc2nc(C)nc3scc(-c4cccs4)c32)n1Cc1ccccc1)[NH+](C)C ZINC000003440109 552387214 /nfs/dbraw/zinc/38/72/14/552387214.db2.gz JAUWBNMYUYTTOB-LJQANCHMSA-N 1 2 506.726 6.532 50 0 KKAALO CCCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nnc1[C@H](CC)[NH+](C)C ZINC000003440523 552387217 /nfs/dbraw/zinc/38/72/17/552387217.db2.gz WFMUYXJTLFGCBE-SFHVURJKSA-N 1 2 527.547 6.252 50 0 KKAALO Cc1[nH+]c2ccccc2n1C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000003876794 552421783 /nfs/dbraw/zinc/42/17/83/552421783.db2.gz HCOVKDWXQCZXOY-KRWDZBQOSA-N 1 2 513.233 6.039 50 0 KKAALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cc(Cl)ccc2OC(F)F)n2c([nH+]c3ccccc32)N1 ZINC000004786514 552482105 /nfs/dbraw/zinc/48/21/05/552482105.db2.gz HGGMNMPTKXAHAB-JOCHJYFZSA-N 1 2 515.347 6.872 50 0 KKAALO Cc1cccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)C[C@H]2C)c1 ZINC000004788034 552482673 /nfs/dbraw/zinc/48/26/73/552482673.db2.gz NVEAXJKWVGOCJF-XMMPIXPASA-N 1 2 513.686 5.298 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000004788277 552482877 /nfs/dbraw/zinc/48/28/77/552482877.db2.gz JQQPZZPICORLBM-SZPZYZBQSA-N 1 2 531.676 5.232 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000004788264 552482942 /nfs/dbraw/zinc/48/29/42/552482942.db2.gz DAFBGQPNRIZZRD-DHIUTWEWSA-N 1 2 513.686 5.093 50 0 KKAALO CCCCOc1c(Br)cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OCC ZINC000005918660 552511675 /nfs/dbraw/zinc/51/16/75/552511675.db2.gz VUBGLMBZNBVEDY-LJAQVGFWSA-N 1 2 603.561 7.921 50 0 KKAALO CC(=O)C1=NN(c2ccccc2)[C@@H](c2cc(Cl)ccc2OCc2ccccc2Cl)N1c1ccc([NH+]2CCCC2)cc1 ZINC000005943839 552514452 /nfs/dbraw/zinc/51/44/52/552514452.db2.gz ZFRPJFKYSRUFNB-XIFFEERXSA-N 1 2 585.535 8.101 50 0 KKAALO O=S(=O)(c1cccc(-c2nnc(SCc3cn4cc(Br)ccc4[nH+]3)n2-c2ccccc2)c1)N1CCCC1 ZINC000006131560 552535196 /nfs/dbraw/zinc/53/51/96/552535196.db2.gz RMACGICJOQXNMC-UHFFFAOYSA-N 1 2 595.548 5.421 50 0 KKAALO COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000006166830 552557230 /nfs/dbraw/zinc/55/72/30/552557230.db2.gz WWGGVQACROYABA-UHFFFAOYSA-N 1 2 602.005 7.780 50 0 KKAALO O=C(c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br)N1CC[NH+](Cc2ccccc2)CC1 ZINC000008396774 552995928 /nfs/dbraw/zinc/99/59/28/552995928.db2.gz VPYXOQOOXOZNOD-UHFFFAOYSA-N 1 2 544.375 5.136 50 0 KKAALO CCC[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(OC)cc4)c(=O)c23)C1 ZINC000008432686 553026950 /nfs/dbraw/zinc/02/69/50/553026950.db2.gz UUWOWSVPHZVHDQ-UHFFFAOYSA-N 1 2 540.110 5.852 50 0 KKAALO CCC[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(OC)cc4)c(=O)c23)C1 ZINC000008432686 553026953 /nfs/dbraw/zinc/02/69/53/553026953.db2.gz UUWOWSVPHZVHDQ-UHFFFAOYSA-N 1 2 540.110 5.852 50 0 KKAALO CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2cc(Cl)ccc2OCc2ccccc2F)N1c1ccc([NH+]2CCCC2)cc1 ZINC000008443757 553047754 /nfs/dbraw/zinc/04/77/54/553047754.db2.gz NMXLHSWIUNAVNI-UMSFTDKQSA-N 1 2 583.107 7.895 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1)N1c2ccccc2CCc2ccccc21 ZINC000008445203 553053651 /nfs/dbraw/zinc/05/36/51/553053651.db2.gz LJZCVHQWGJVSSK-UHFFFAOYSA-N 1 2 666.833 5.454 50 0 KKAALO Clc1ccc(Sc2[nH+]cnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)cc1 ZINC000008733593 553130426 /nfs/dbraw/zinc/13/04/26/553130426.db2.gz GMCGQIZEIJCREV-UHFFFAOYSA-N 1 2 504.058 8.618 50 0 KKAALO COc1ccc(N(C[C@@H](O)Cn2c3ccccc3[nH+]c2[C@H]2CC=CCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000008817902 553153083 /nfs/dbraw/zinc/15/30/83/553153083.db2.gz DJUNMAWMNGLEGC-UPVQGACJSA-N 1 2 517.651 5.125 50 0 KKAALO FC(F)(Cl)Oc1ccc(Nc2nc(N3CCCCC3)[nH+]c(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 ZINC000008872997 553174644 /nfs/dbraw/zinc/17/46/44/553174644.db2.gz IJIYHALCVDCRKV-UHFFFAOYSA-N 1 2 550.441 5.753 50 0 KKAALO CCOc1cc(C(=O)Nc2ccc3[nH+]c(Nc4ccc(OC)cc4)cc(C)c3c2)cc(OCC)c1OCC ZINC000009153323 553214644 /nfs/dbraw/zinc/21/46/44/553214644.db2.gz WEYUZHNFPHZZJZ-UHFFFAOYSA-N 1 2 515.610 6.744 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407200 553256839 /nfs/dbraw/zinc/25/68/39/553256839.db2.gz NFPIZAOVZOWASG-URLMMPGGSA-N 1 2 515.723 6.313 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407200 553256840 /nfs/dbraw/zinc/25/68/40/553256840.db2.gz NFPIZAOVZOWASG-URLMMPGGSA-N 1 2 515.723 6.313 50 0 KKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)[nH+]1 ZINC000009572482 553281302 /nfs/dbraw/zinc/28/13/02/553281302.db2.gz IJKOGMZAGKCUMT-UHFFFAOYSA-N 1 2 501.612 5.722 50 0 KKAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 ZINC000009597544 553283994 /nfs/dbraw/zinc/28/39/94/553283994.db2.gz RVVATWBLLNTJPY-UHFFFAOYSA-N 1 2 510.594 5.530 50 0 KKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 ZINC000009597977 553284155 /nfs/dbraw/zinc/28/41/55/553284155.db2.gz IZBGWACJJRHRFN-UHFFFAOYSA-N 1 2 508.622 6.683 50 0 KKAALO COc1ccc(CCNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@H](C)C4)cc(C)c3c2)cc1OC ZINC000009598434 553284648 /nfs/dbraw/zinc/28/46/48/553284648.db2.gz RISYPMJKECNTMH-OYRHEFFESA-N 1 2 532.685 5.120 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccccc3C(F)(F)F)C2)cc1 ZINC000011789676 553343106 /nfs/dbraw/zinc/34/31/06/553343106.db2.gz WKISFPJAXNBYSY-NOZRDPDXSA-N 1 2 540.611 5.413 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccccc3C(F)(F)F)C2)cc1 ZINC000011789676 553343107 /nfs/dbraw/zinc/34/31/07/553343107.db2.gz WKISFPJAXNBYSY-NOZRDPDXSA-N 1 2 540.611 5.413 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)[N@H+](Cc3ccccc3F)C2)cc1 ZINC000012148930 553352551 /nfs/dbraw/zinc/35/25/51/553352551.db2.gz DFCOXKOVUDAIAL-RDGATRHJSA-N 1 2 507.656 6.126 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)[N@@H+](Cc3ccccc3F)C2)cc1 ZINC000012148930 553352554 /nfs/dbraw/zinc/35/25/54/553352554.db2.gz DFCOXKOVUDAIAL-RDGATRHJSA-N 1 2 507.656 6.126 50 0 KKAALO COc1ccc(OC)c(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1 ZINC000012152387 553352793 /nfs/dbraw/zinc/35/27/93/553352793.db2.gz XJOYNXRAFGGWMB-GGAORHGYSA-N 1 2 520.680 5.391 50 0 KKAALO COc1ccc(OC)c(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1 ZINC000012152387 553352794 /nfs/dbraw/zinc/35/27/94/553352794.db2.gz XJOYNXRAFGGWMB-GGAORHGYSA-N 1 2 520.680 5.391 50 0 KKAALO CCc1[nH+]c2ccccc2n1CC(=O)OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000012559598 553393936 /nfs/dbraw/zinc/39/39/36/553393936.db2.gz WBRCECHMHGCZSV-SANMLTNESA-N 1 2 507.384 5.712 50 0 KKAALO O=C(C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 ZINC000012959968 553430574 /nfs/dbraw/zinc/43/05/74/553430574.db2.gz NTLBMFQJHFGSOQ-UHFFFAOYSA-N 1 2 526.946 5.225 50 0 KKAALO CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000013121311 553449408 /nfs/dbraw/zinc/44/94/08/553449408.db2.gz VXYNVECFRRAZRH-UHFFFAOYSA-N 1 2 519.692 6.328 50 0 KKAALO COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H](C)C(=O)Nc4ccc(C[NH+]5CCOCC5)cc4)ccc23)cc1 ZINC000013593417 553477174 /nfs/dbraw/zinc/47/71/74/553477174.db2.gz VOBMYDZKOYEWEU-OAQYLSRUSA-N 1 2 528.605 5.015 50 0 biogenic KKAALO CCc1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 ZINC000015003313 553525017 /nfs/dbraw/zinc/52/50/17/553525017.db2.gz ILLJTVINOZIUCD-UHFFFAOYSA-N 1 2 535.688 5.323 50 0 KKAALO CCc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)cc1 ZINC000015276589 553530515 /nfs/dbraw/zinc/53/05/15/553530515.db2.gz NGKQCUZIASTQDZ-WJOKGBTCSA-N 1 2 511.691 5.441 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000020169528 553601731 /nfs/dbraw/zinc/60/17/31/553601731.db2.gz HERLTTBSSJXNPR-PQHLKRTFSA-N 1 2 516.638 5.429 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(Oc4ccccc4)cc3)c2cc1OC ZINC000070672522 553602383 /nfs/dbraw/zinc/60/23/83/553602383.db2.gz OXPNQLGZEQXLLU-UHFFFAOYSA-N 1 2 550.611 6.905 50 0 biogenic KKAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000019880233 553629263 /nfs/dbraw/zinc/62/92/63/553629263.db2.gz MBNRRRMQKPDSSO-PMERELPUSA-N 1 2 525.718 6.533 50 0 KKAALO CCn1c2nnc(SCc3ccccc3Cl)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020310294 553637162 /nfs/dbraw/zinc/63/71/62/553637162.db2.gz RXMRZPGMJPMTTG-UHFFFAOYSA-N 1 2 522.099 5.630 50 0 KKAALO CCn1c2nnc(SCc3ccccc3Cl)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020310294 553637164 /nfs/dbraw/zinc/63/71/64/553637164.db2.gz RXMRZPGMJPMTTG-UHFFFAOYSA-N 1 2 522.099 5.630 50 0 KKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCCc4ccccc4)n32)C1 ZINC000020394678 553645739 /nfs/dbraw/zinc/64/57/39/553645739.db2.gz HMZVBNJOOLJRNM-UHFFFAOYSA-N 1 2 508.072 5.071 50 0 KKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCCc4ccccc4)n32)C1 ZINC000020394678 553645742 /nfs/dbraw/zinc/64/57/42/553645742.db2.gz HMZVBNJOOLJRNM-UHFFFAOYSA-N 1 2 508.072 5.071 50 0 KKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4cc(C(F)(F)F)ccc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000020410858 553645957 /nfs/dbraw/zinc/64/59/57/553645957.db2.gz UTDMXNHYXWCBLG-QGZVFWFLSA-N 1 2 507.892 6.158 50 0 biogenic KKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4cc(C(F)(F)F)ccc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000020410858 553645960 /nfs/dbraw/zinc/64/59/60/553645960.db2.gz UTDMXNHYXWCBLG-QGZVFWFLSA-N 1 2 507.892 6.158 50 0 biogenic KKAALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020467882 553657053 /nfs/dbraw/zinc/65/70/53/553657053.db2.gz XEZMUFODNICXKW-QFIPXVFZSA-N 1 2 533.713 6.249 50 0 KKAALO Cc1cccc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCN(c5ccccc5Cl)CC4)ccc3c2=O)c1 ZINC000084213108 553677366 /nfs/dbraw/zinc/67/73/66/553677366.db2.gz MVBWWECOOACNAX-NRFANRHFSA-N 1 2 521.013 5.109 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)c1 ZINC000085422750 553681610 /nfs/dbraw/zinc/68/16/10/553681610.db2.gz NSIFMECRUCHLPM-UHFFFAOYSA-N 1 2 522.649 5.324 50 0 KKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1ccccc1OCC)CC(C)(C)O2 ZINC000020725659 553689997 /nfs/dbraw/zinc/68/99/97/553689997.db2.gz QNVZMSAKSXMGOQ-DEOSSOPVSA-N 1 2 513.704 5.117 50 0 KKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1c(C)cccc1CC)CC(C)(C)O2 ZINC000020725504 553690020 /nfs/dbraw/zinc/69/00/20/553690020.db2.gz FJHNSLXXMNVNAP-RUZDIDTESA-N 1 2 511.732 5.590 50 0 KKAALO CCCC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)c1ccccc1 ZINC000020728309 553691243 /nfs/dbraw/zinc/69/12/43/553691243.db2.gz JIAZEJRVJMEBQN-HFTWOUSFSA-N 1 2 517.670 6.119 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)c1ccccc1 ZINC000020728309 553691244 /nfs/dbraw/zinc/69/12/44/553691244.db2.gz JIAZEJRVJMEBQN-HFTWOUSFSA-N 1 2 517.670 6.119 50 0 KKAALO O=C1C([C@H](c2cccc(Cl)c2)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000090485776 553695298 /nfs/dbraw/zinc/69/52/98/553695298.db2.gz FAMWFOZNIPNNRG-QFIPXVFZSA-N 1 2 506.031 5.317 50 0 KKAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2nc(C)nc(N(C)c3ccc(C(C)C)cc3)c12 ZINC000020765456 553697234 /nfs/dbraw/zinc/69/72/34/553697234.db2.gz YBWYZQQVKLYEFB-UHFFFAOYSA-N 1 2 513.711 6.157 50 0 KKAALO Cc1cccc(N2CCN(C(=O)C3CCN(c4[nH+]c5ccccc5n4Cc4ccccc4F)CC3)CC2)c1C ZINC000021158759 553708105 /nfs/dbraw/zinc/70/81/05/553708105.db2.gz YXFWZUBRBAAAFL-UHFFFAOYSA-N 1 2 525.672 5.406 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162909 553708831 /nfs/dbraw/zinc/70/88/31/553708831.db2.gz IAYDOQJZUONICB-UHFFFAOYSA-N 1 2 500.574 5.256 50 0 KKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3Br)CC2)cc1 ZINC000021162699 553708871 /nfs/dbraw/zinc/70/88/71/553708871.db2.gz XLHUQRLDODODOJ-UHFFFAOYSA-N 1 2 517.471 5.688 50 0 KKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000021162676 553708987 /nfs/dbraw/zinc/70/89/87/553708987.db2.gz PSNITESGYKQYMI-QFIPXVFZSA-N 1 2 510.638 5.258 50 0 KKAALO O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000095739627 553711320 /nfs/dbraw/zinc/71/13/20/553711320.db2.gz AFUKLIXNOGJSGK-UHFFFAOYSA-N 1 2 531.581 5.498 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000021810366 553717419 /nfs/dbraw/zinc/71/74/19/553717419.db2.gz YJEWKVAVTGEMOM-UHFFFAOYSA-N 1 2 516.598 5.403 50 0 KKAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000021810366 553717422 /nfs/dbraw/zinc/71/74/22/553717422.db2.gz YJEWKVAVTGEMOM-UHFFFAOYSA-N 1 2 516.598 5.403 50 0 KKAALO COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc(OC)c1O ZINC000096021968 553718644 /nfs/dbraw/zinc/71/86/44/553718644.db2.gz COGFXMWHYDPXNN-SSEXGKCCSA-N 1 2 543.627 6.521 50 0 KKAALO CCOc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc(Br)c1OCc1ccccc1 ZINC000096021970 553718734 /nfs/dbraw/zinc/71/87/34/553718734.db2.gz NBSPZAVLGONHAX-DIPNUNPCSA-N 1 2 696.649 9.538 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000096288790 553740890 /nfs/dbraw/zinc/74/08/90/553740890.db2.gz JTKQOQIZHMFIAN-UHFFFAOYSA-N 1 2 527.112 6.773 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000096290072 553742846 /nfs/dbraw/zinc/74/28/46/553742846.db2.gz IWDYMVTVYQOOEJ-UHFFFAOYSA-N 1 2 518.636 6.382 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000096291265 553745071 /nfs/dbraw/zinc/74/50/71/553745071.db2.gz YGSMXQAEKIDBBQ-UHFFFAOYSA-N 1 2 500.646 6.243 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096292317 553746278 /nfs/dbraw/zinc/74/62/78/553746278.db2.gz ZUXPHLWERNLJDL-UHFFFAOYSA-N 1 2 512.629 5.650 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096293903 553747272 /nfs/dbraw/zinc/74/72/72/553747272.db2.gz DWAKNLUWNIPHIM-UHFFFAOYSA-N 1 2 515.057 5.775 50 0 KKAALO CCS(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(C)cc3)nc3ccc(-c4ccccc4Cl)cn32)CC1 ZINC000096294132 553747490 /nfs/dbraw/zinc/74/74/90/553747490.db2.gz UCPJCICPCYABPR-UHFFFAOYSA-N 1 2 509.075 5.097 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c1 ZINC000096294412 553747850 /nfs/dbraw/zinc/74/78/50/553747850.db2.gz WIUAIIYZFSQMJL-UHFFFAOYSA-N 1 2 530.672 6.252 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1 ZINC000096294410 553747871 /nfs/dbraw/zinc/74/78/71/553747871.db2.gz CXPUFVPTIMJEBM-UHFFFAOYSA-N 1 2 516.645 5.943 50 0 KKAALO O=C(C1CCCCC1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022674892 553749473 /nfs/dbraw/zinc/74/94/73/553749473.db2.gz VMPNNJMEOVTUCQ-RUZDIDTESA-N 1 2 509.012 6.341 50 0 KKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl ZINC000096317536 553750159 /nfs/dbraw/zinc/75/01/59/553750159.db2.gz GMNXMIHGYLHVQL-UHFFFAOYSA-N 1 2 515.460 6.162 50 0 KKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl ZINC000096317357 553750171 /nfs/dbraw/zinc/75/01/71/553750171.db2.gz NSORWCMYDHLINP-UHFFFAOYSA-N 1 2 501.433 5.908 50 0 KKAALO COC(=O)CCCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023305004 553771955 /nfs/dbraw/zinc/77/19/55/553771955.db2.gz WHLICQMIAMGRMF-HSZRJFAPSA-N 1 2 526.983 5.104 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335992 553774126 /nfs/dbraw/zinc/77/41/26/553774126.db2.gz FWMDKGSPYIKWRV-MHZLTWQESA-N 1 2 512.481 6.087 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023428165 553775254 /nfs/dbraw/zinc/77/52/54/553775254.db2.gz UMMARCDECINKAX-LJAQVGFWSA-N 1 2 501.627 5.314 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023430390 553775609 /nfs/dbraw/zinc/77/56/09/553775609.db2.gz PRDPIAGJVVVMOP-NHKHRBQYSA-N 1 2 520.073 5.490 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023432782 553775932 /nfs/dbraw/zinc/77/59/32/553775932.db2.gz XYPRKBUYNCXZEO-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023433439 553776220 /nfs/dbraw/zinc/77/62/20/553776220.db2.gz NWLMJQVIPNAJIC-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000023434057 553776533 /nfs/dbraw/zinc/77/65/33/553776533.db2.gz ZKGZTFRPQSZGRU-DEOSSOPVSA-N 1 2 500.426 5.113 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023436556 553777039 /nfs/dbraw/zinc/77/70/39/553777039.db2.gz HGOYMSPGAMRETR-RUZDIDTESA-N 1 2 500.973 5.343 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023436973 553777100 /nfs/dbraw/zinc/77/71/00/553777100.db2.gz FCCRQHVIEFYHDD-VWLOTQADSA-N 1 2 505.392 5.988 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)n(C)n1 ZINC000023438382 553777646 /nfs/dbraw/zinc/77/76/46/553777646.db2.gz BQVDOPFAPZWSBM-XMMPIXPASA-N 1 2 520.983 5.117 50 0 KKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023439413 553778026 /nfs/dbraw/zinc/77/80/26/553778026.db2.gz XHHWSUCZUUCIHW-VWLOTQADSA-N 1 2 506.927 5.612 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023440150 553778222 /nfs/dbraw/zinc/77/82/22/553778222.db2.gz XXSDKQMGWSNDDE-HHHXNRCGSA-N 1 2 513.009 5.212 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccnc3SC)CC2)c2ccc(Cl)cc2)c1 ZINC000023440765 553778459 /nfs/dbraw/zinc/77/84/59/553778459.db2.gz VLAGUWOXEUXKOF-RUZDIDTESA-N 1 2 512.075 5.181 50 0 KKAALO O=C(c1cc(F)ccc1F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440683 553778574 /nfs/dbraw/zinc/77/85/74/553778574.db2.gz CZMNLTFDMDWJAG-RUZDIDTESA-N 1 2 506.927 5.612 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023441140 553778593 /nfs/dbraw/zinc/77/85/93/553778593.db2.gz OLIOYWLQFQCWCN-RUZDIDTESA-N 1 2 514.453 5.421 50 0 KKAALO O=C(c1c(F)cccc1F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023441407 553778812 /nfs/dbraw/zinc/77/88/12/553778812.db2.gz PDLMTHGUBCFRGF-DEOSSOPVSA-N 1 2 506.927 5.612 50 0 KKAALO O=C(c1cccc(F)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023441365 553778843 /nfs/dbraw/zinc/77/88/43/553778843.db2.gz PIVGBLSJVQPBJM-RUZDIDTESA-N 1 2 520.954 6.214 50 0 KKAALO O=C(Cc1cccs1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023442311 553779117 /nfs/dbraw/zinc/77/91/17/553779117.db2.gz AOBRPDQCGWSLNN-DEOSSOPVSA-N 1 2 523.020 6.065 50 0 KKAALO O=C(Cc1cccs1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023442313 553779121 /nfs/dbraw/zinc/77/91/21/553779121.db2.gz AOBRPDQCGWSLNN-XMMPIXPASA-N 1 2 523.020 6.065 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023445693 553779999 /nfs/dbraw/zinc/77/99/99/553779999.db2.gz LHYXJMNGFAYCLN-DEOSSOPVSA-N 1 2 513.059 5.212 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023447887 553781169 /nfs/dbraw/zinc/78/11/69/553781169.db2.gz GBFXQKGRYKEUSI-SANMLTNESA-N 1 2 519.494 5.566 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023451077 553782266 /nfs/dbraw/zinc/78/22/66/553782266.db2.gz IXORWIFLVXXOPF-SANMLTNESA-N 1 2 521.029 5.191 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023451079 553782272 /nfs/dbraw/zinc/78/22/72/553782272.db2.gz IXORWIFLVXXOPF-AREMUKBSSA-N 1 2 521.029 5.191 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023452056 553782462 /nfs/dbraw/zinc/78/24/62/553782462.db2.gz BEMVWAYKQSSWJU-VWLOTQADSA-N 1 2 521.029 5.191 50 0 KKAALO O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947996 553790233 /nfs/dbraw/zinc/79/02/33/553790233.db2.gz OHGAFUBYEWEBFU-YADHBBJMSA-N 1 2 548.407 5.264 50 0 KKAALO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097948000 553790449 /nfs/dbraw/zinc/79/04/49/553790449.db2.gz KVVWAMHPEAZFCU-RBBKRZOGSA-N 1 2 548.407 5.264 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)c2ccc(Cl)cc2)c1 ZINC000025144613 553794402 /nfs/dbraw/zinc/79/44/02/553794402.db2.gz FAWFSIQUEXYKET-NDEPHWFRSA-N 1 2 519.041 6.119 50 0 KKAALO Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000025147540 553795562 /nfs/dbraw/zinc/79/55/62/553795562.db2.gz GYCRILKMPVBRBN-UHFFFAOYSA-N 1 2 506.528 5.689 50 0 KKAALO O=C(NCC[NH+]1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc32)CC1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000097948670 553795851 /nfs/dbraw/zinc/79/58/51/553795851.db2.gz SLUUUKSFYQQMOZ-UHFFFAOYSA-N 1 2 591.715 6.305 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+]([C@H]3c4cccc5cccc(c45)[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000097951309 553808111 /nfs/dbraw/zinc/80/81/11/553808111.db2.gz LUZOJUBXJZSDTI-VMPREFPWSA-N 1 2 546.092 5.334 50 0 KKAALO COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025575392 553810427 /nfs/dbraw/zinc/81/04/27/553810427.db2.gz WRQKKHKPDLVBNS-DNQXCXABSA-N 1 2 505.347 5.401 50 0 KKAALO CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@@H+](C)C4)cc1 ZINC000097952660 553817656 /nfs/dbraw/zinc/81/76/56/553817656.db2.gz JTYJUHCNZATLOL-UHFFFAOYSA-N 1 2 541.098 5.218 50 0 KKAALO CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[N@H+](C)C4)cc1 ZINC000097952660 553817658 /nfs/dbraw/zinc/81/76/58/553817658.db2.gz JTYJUHCNZATLOL-UHFFFAOYSA-N 1 2 541.098 5.218 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Cl)cc2Cl)C[N@@H+](C)CC4)cc1 ZINC000097952965 553818225 /nfs/dbraw/zinc/81/82/25/553818225.db2.gz XFHXOJXBOGQEGP-UHFFFAOYSA-N 1 2 532.518 6.433 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Cl)cc2Cl)C[N@H+](C)CC4)cc1 ZINC000097952965 553818226 /nfs/dbraw/zinc/81/82/26/553818226.db2.gz XFHXOJXBOGQEGP-UHFFFAOYSA-N 1 2 532.518 6.433 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2cc1OC ZINC000097956274 553837294 /nfs/dbraw/zinc/83/72/94/553837294.db2.gz ZYGIPOZOOVTMRX-UHFFFAOYSA-N 1 2 627.488 5.901 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(/C=C4\SC(=O)N(Cc5cccc(F)c5)C4=O)cc3)CC2)cc1 ZINC000097956347 553838008 /nfs/dbraw/zinc/83/80/08/553838008.db2.gz ZHIXNLWQSLZWBS-IMRQLAEWSA-N 1 2 545.636 5.029 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3C(F)(F)F)C2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956334 553838052 /nfs/dbraw/zinc/83/80/52/553838052.db2.gz ASNDBSMGYLBTOS-ONUIUJJFSA-N 1 2 600.062 6.553 50 0 KKAALO CCOC(=O)c1c(/C=C/C(=C\[NH+](C)C)c2onc(-c3ccc(Cl)cc3Cl)c2C(=O)OCC)onc1-c1ccc(Cl)cc1Cl ZINC000097957335 553845707 /nfs/dbraw/zinc/84/57/07/553845707.db2.gz APYNFEMACLKFTP-FOBPUUMESA-N 1 2 665.357 8.580 50 0 KKAALO O=C(c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000029749918 553853192 /nfs/dbraw/zinc/85/31/92/553853192.db2.gz NTCVKBXCRSYIDS-ANYBSYGZSA-N 1 2 534.591 5.150 50 0 KKAALO COc1ccccc1[C@@H]1c2sc3c(c2CC[N@@H+]1CC(=O)Nc1ccc(Br)cc1F)CCCC3 ZINC000033355709 553936367 /nfs/dbraw/zinc/93/63/67/553936367.db2.gz LYGWOBRVSZOGNH-RUZDIDTESA-N 1 2 529.475 6.123 50 0 KKAALO COc1ccccc1[C@@H]1c2sc3c(c2CC[N@H+]1CC(=O)Nc1ccc(Br)cc1F)CCCC3 ZINC000033355709 553936362 /nfs/dbraw/zinc/93/63/62/553936362.db2.gz LYGWOBRVSZOGNH-RUZDIDTESA-N 1 2 529.475 6.123 50 0 KKAALO Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000033447103 553960388 /nfs/dbraw/zinc/96/03/88/553960388.db2.gz FAAHGUUHIVXMCT-XMMPIXPASA-N 1 2 503.693 5.579 50 0 KKAALO COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN3CC[NH+](C/C=C/c4ccccc4)CC3)c2c1 ZINC000097980633 553990297 /nfs/dbraw/zinc/99/02/97/553990297.db2.gz BOBIBCMWPMHTJC-JXMROGBWSA-N 1 2 550.706 5.062 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCc3[nH+]c(N(C)Cc4ccccc4)nc(N4CCC(C)CC4)c3C2)cc1 ZINC000034756573 553999401 /nfs/dbraw/zinc/99/94/01/553999401.db2.gz YCEXWESHVYQJRQ-UHFFFAOYSA-N 1 2 512.702 6.063 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000034761320 554001558 /nfs/dbraw/zinc/00/15/58/554001558.db2.gz ZCTDGNYXKIBAME-ITYLOYPMSA-N 1 2 515.610 5.020 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)c4ccc(F)cc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768903 554003304 /nfs/dbraw/zinc/00/33/04/554003304.db2.gz VTSKZWPQUXHMKB-UHFFFAOYSA-N 1 2 510.613 5.383 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)Cc4cccs4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768889 554003317 /nfs/dbraw/zinc/00/33/17/554003317.db2.gz KCUJHELVYGHZEI-UHFFFAOYSA-N 1 2 512.679 5.234 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)c4ccc(F)cc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768903 554003300 /nfs/dbraw/zinc/00/33/00/554003300.db2.gz VTSKZWPQUXHMKB-UHFFFAOYSA-N 1 2 510.613 5.383 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)Cc4cccs4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768889 554003313 /nfs/dbraw/zinc/00/33/13/554003313.db2.gz KCUJHELVYGHZEI-UHFFFAOYSA-N 1 2 512.679 5.234 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788398 554005835 /nfs/dbraw/zinc/00/58/35/554005835.db2.gz SYFNOZWMZGTSPS-LJAQVGFWSA-N 1 2 519.686 5.162 50 0 KKAALO CCCCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788398 554005833 /nfs/dbraw/zinc/00/58/33/554005833.db2.gz SYFNOZWMZGTSPS-LJAQVGFWSA-N 1 2 519.686 5.162 50 0 KKAALO CC[C@H](C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000034788634 554006242 /nfs/dbraw/zinc/00/62/42/554006242.db2.gz VQCXRFFFOWXETK-SVEHJYQDSA-N 1 2 519.686 5.089 50 0 KKAALO CC[C@H](C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1)c1ccccc1 ZINC000034788634 554006246 /nfs/dbraw/zinc/00/62/46/554006246.db2.gz VQCXRFFFOWXETK-SVEHJYQDSA-N 1 2 519.686 5.089 50 0 KKAALO CCOP(=O)(OCC)[C@@H]([NH2+]Cc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000097984662 554017940 /nfs/dbraw/zinc/01/79/40/554017940.db2.gz GYFVWUDKOHCDML-HHHXNRCGSA-N 1 2 554.425 7.356 50 0 KKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)n3nc(C(C)(C)C)cc3n2)cc1 ZINC000034833488 554018203 /nfs/dbraw/zinc/01/82/03/554018203.db2.gz LXPZZJMWOJGTRQ-DHZHZOJOSA-N 1 2 509.654 5.174 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)NCC3CCCCC3)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915608 554029949 /nfs/dbraw/zinc/02/99/49/554029949.db2.gz UJWPXCXBWQRRSM-HHHXNRCGSA-N 1 2 500.083 5.514 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+]([C@@H]3c4cccc5cccc(c45)[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000097999368 554042258 /nfs/dbraw/zinc/04/22/58/554042258.db2.gz KVVMHQBSBJWTNA-URLMMPGGSA-N 1 2 562.091 5.034 50 0 KKAALO COC(=O)c1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000098009002 554068468 /nfs/dbraw/zinc/06/84/68/554068468.db2.gz ZFFYVXQVVVYHBO-VWLOTQADSA-N 1 2 532.984 5.421 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009876 554072030 /nfs/dbraw/zinc/07/20/30/554072030.db2.gz UJHJPWWBAIOOKX-UHFFFAOYSA-N 1 2 532.644 5.644 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009880 554072102 /nfs/dbraw/zinc/07/21/02/554072102.db2.gz YZRJNYRXPWEISB-UHFFFAOYSA-N 1 2 563.145 7.577 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000098009893 554072332 /nfs/dbraw/zinc/07/23/32/554072332.db2.gz LYICXDIWWQIOMZ-UHFFFAOYSA-N 1 2 556.663 5.323 50 0 KKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(CC)c3Cc3ccc(OC)cc3)CC2)cc1 ZINC000035806918 554076039 /nfs/dbraw/zinc/07/60/39/554076039.db2.gz LBZSFPNFHCRDLM-UHFFFAOYSA-N 1 2 500.687 5.642 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815615 554078279 /nfs/dbraw/zinc/07/82/79/554078279.db2.gz NHWJDSUCDCRYBK-UHFFFAOYSA-N 1 2 527.734 6.858 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2)n1 ZINC000035815615 554078282 /nfs/dbraw/zinc/07/82/82/554078282.db2.gz NHWJDSUCDCRYBK-UHFFFAOYSA-N 1 2 527.734 6.858 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815572 554078290 /nfs/dbraw/zinc/07/82/90/554078290.db2.gz IHKZPHRNWFDPTK-UHFFFAOYSA-N 1 2 507.103 6.585 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815572 554078293 /nfs/dbraw/zinc/07/82/93/554078293.db2.gz IHKZPHRNWFDPTK-UHFFFAOYSA-N 1 2 507.103 6.585 50 0 KKAALO CC(C)CNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815660 554078345 /nfs/dbraw/zinc/07/83/45/554078345.db2.gz IGWXKIBCTICBEJ-UHFFFAOYSA-N 1 2 515.698 6.892 50 0 KKAALO CC(C)CNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815660 554078349 /nfs/dbraw/zinc/07/83/49/554078349.db2.gz IGWXKIBCTICBEJ-UHFFFAOYSA-N 1 2 515.698 6.892 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCC3)cs2)cc1 ZINC000035815639 554078389 /nfs/dbraw/zinc/07/83/89/554078389.db2.gz XATHNQPDDOLKEV-UHFFFAOYSA-N 1 2 509.719 6.912 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCC3)cs2)cc1 ZINC000035815639 554078392 /nfs/dbraw/zinc/07/83/92/554078392.db2.gz XATHNQPDDOLKEV-UHFFFAOYSA-N 1 2 509.719 6.912 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815627 554078498 /nfs/dbraw/zinc/07/84/98/554078498.db2.gz LKCZUZLLIXQPCG-RUZDIDTESA-N 1 2 511.735 7.204 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815627 554078502 /nfs/dbraw/zinc/07/85/02/554078502.db2.gz LKCZUZLLIXQPCG-RUZDIDTESA-N 1 2 511.735 7.204 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)c1ccccc1OC ZINC000035887316 554088729 /nfs/dbraw/zinc/08/87/29/554088729.db2.gz MXRHAHKPLVGPDO-UHFFFAOYSA-N 1 2 516.592 5.380 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)c1ccccc1OC ZINC000035887316 554088733 /nfs/dbraw/zinc/08/87/33/554088733.db2.gz MXRHAHKPLVGPDO-UHFFFAOYSA-N 1 2 516.592 5.380 50 0 KKAALO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cccc(OC)c3)c[nH]c21 ZINC000035889358 554089673 /nfs/dbraw/zinc/08/96/73/554089673.db2.gz ZWTXRAAWXCFPIM-MHZLTWQESA-N 1 2 525.649 5.334 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(C)[nH+]3)cc2)CC1 ZINC000098014995 554094906 /nfs/dbraw/zinc/09/49/06/554094906.db2.gz BYIDTGKTBDZLKC-UHFFFAOYSA-N 1 2 592.762 5.189 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCC3CC3)o2)[nH+]1 ZINC000098015237 554097274 /nfs/dbraw/zinc/09/72/74/554097274.db2.gz HAKJHRAUPLIQHY-UHFFFAOYSA-N 1 2 531.604 5.156 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCC3CC3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015323 554098072 /nfs/dbraw/zinc/09/80/72/554098072.db2.gz VYMVIOYFRFIUEZ-UHFFFAOYSA-N 1 2 555.670 5.871 50 0 KKAALO COCCNC(=O)c1cccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)c(C)[nH+]2)c1 ZINC000098015318 554098078 /nfs/dbraw/zinc/09/80/78/554098078.db2.gz IPNDVXYWRXESHF-UHFFFAOYSA-N 1 2 559.658 5.107 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015317 554098129 /nfs/dbraw/zinc/09/81/29/554098129.db2.gz GNUFUVYXGXEZTG-UHFFFAOYSA-N 1 2 557.686 6.117 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3cccnc3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015320 554098181 /nfs/dbraw/zinc/09/81/81/554098181.db2.gz VHBJJXPATLSVGY-UHFFFAOYSA-N 1 2 592.691 6.056 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCCc3ccccn3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015370 554098485 /nfs/dbraw/zinc/09/84/85/554098485.db2.gz JWUNOYBMTWUJGR-UHFFFAOYSA-N 1 2 606.718 6.099 50 0 KKAALO Cc1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Nc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)cc1C ZINC000098015491 554099861 /nfs/dbraw/zinc/09/98/61/554099861.db2.gz FDUCQEQESGXADX-UHFFFAOYSA-N 1 2 574.081 5.101 50 0 KKAALO Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1 ZINC000098016517 554102118 /nfs/dbraw/zinc/10/21/18/554102118.db2.gz ZBHPHTVXXWHFAQ-UHFFFAOYSA-N 1 2 532.632 5.139 50 0 KKAALO O=C(NCc1ccco1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019855 554115032 /nfs/dbraw/zinc/11/50/32/554115032.db2.gz BVVSMSQIKJNHJC-UHFFFAOYSA-N 1 2 539.676 7.030 50 0 KKAALO O=C(NCc1ccco1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019855 554115033 /nfs/dbraw/zinc/11/50/33/554115033.db2.gz BVVSMSQIKJNHJC-UHFFFAOYSA-N 1 2 539.676 7.030 50 0 KKAALO CC[C@@H]1S[C@@H](c2ccccc2Cl)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000098021274 554117696 /nfs/dbraw/zinc/11/76/96/554117696.db2.gz IGBGDKLSUZKRTO-GMAHTHKFSA-N 1 2 541.039 5.561 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000098022856 554119686 /nfs/dbraw/zinc/11/96/86/554119686.db2.gz LCLFAKYEDFOMLP-UHFFFAOYSA-N 1 2 530.594 6.332 50 0 KKAALO COc1cc2cc[nH+]c(Cc3ccc(OC)c(OC)c3NC(=O)Nc3ccc(Cl)c(Cl)c3)c2cc1OC ZINC000098043057 554124146 /nfs/dbraw/zinc/12/41/46/554124146.db2.gz SHGFKAHIUOMMLM-UHFFFAOYSA-N 1 2 542.419 6.811 50 0 KKAALO CC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000036049780 554156369 /nfs/dbraw/zinc/15/63/69/554156369.db2.gz SMTZKFIDAUZRCP-UHFFFAOYSA-N 1 2 511.695 5.896 50 0 KKAALO CCNC(=O)c1cccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C)[nH+]2)c1 ZINC000036053873 554158784 /nfs/dbraw/zinc/15/87/84/554158784.db2.gz JHLPJAXINXATLQ-UHFFFAOYSA-N 1 2 515.605 5.172 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000098048294 554161019 /nfs/dbraw/zinc/16/10/19/554161019.db2.gz MMUKCROYAHFYKM-HXUWFJFHSA-N 1 2 641.813 5.340 50 0 KKAALO O=C(NCCc1ccccn1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063979 554162525 /nfs/dbraw/zinc/16/25/25/554162525.db2.gz VADSRGFTFOODGM-UHFFFAOYSA-N 1 2 514.029 5.422 50 0 KKAALO O=C(NCCc1ccccn1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063979 554162529 /nfs/dbraw/zinc/16/25/29/554162529.db2.gz VADSRGFTFOODGM-UHFFFAOYSA-N 1 2 514.029 5.422 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1)c1ccccc1 ZINC000036063985 554162659 /nfs/dbraw/zinc/16/26/59/554162659.db2.gz MZNYZJCTGMTTFJ-NRFANRHFSA-N 1 2 513.041 6.545 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1)c1ccccc1 ZINC000036063985 554162662 /nfs/dbraw/zinc/16/26/62/554162662.db2.gz MZNYZJCTGMTTFJ-NRFANRHFSA-N 1 2 513.041 6.545 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1)c1ccccc1 ZINC000036064060 554162845 /nfs/dbraw/zinc/16/28/45/554162845.db2.gz QFQPRDUTLQGLRB-NRFANRHFSA-N 1 2 513.041 6.545 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1)c1ccccc1 ZINC000036064060 554162842 /nfs/dbraw/zinc/16/28/42/554162842.db2.gz QFQPRDUTLQGLRB-NRFANRHFSA-N 1 2 513.041 6.545 50 0 KKAALO CCN(C)C(=O)c1cccc(CSc2nc(N(C)CCc3ccc(OC)c(OC)c3)c(C)c(C)[nH+]2)c1 ZINC000036064199 554163272 /nfs/dbraw/zinc/16/32/72/554163272.db2.gz NCCNZLOUGJOMAS-UHFFFAOYSA-N 1 2 508.688 5.174 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3ccc(C)cc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073590 554171815 /nfs/dbraw/zinc/17/18/15/554171815.db2.gz ICXWZNRJEKIEDS-JYFHCDHNSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3ccc(C)cc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073590 554171810 /nfs/dbraw/zinc/17/18/10/554171810.db2.gz ICXWZNRJEKIEDS-JYFHCDHNSA-N 1 2 503.643 5.470 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccco3)Cc3ccc(C)s3)o2)c2ccc(OC)cc2)cc1 ZINC000036203509 554201088 /nfs/dbraw/zinc/20/10/88/554201088.db2.gz DZXKPEWRKHTBCA-UHFFFAOYSA-N 1 2 529.658 6.746 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccco3)Cc3ccc(C)s3)o2)c2ccc(OC)cc2)cc1 ZINC000036203509 554201084 /nfs/dbraw/zinc/20/10/84/554201084.db2.gz DZXKPEWRKHTBCA-UHFFFAOYSA-N 1 2 529.658 6.746 50 0 KKAALO O=C(N[C@H]1CCCc2ccccc21)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036252316 554210555 /nfs/dbraw/zinc/21/05/55/554210555.db2.gz MXEOUCIOLQQRRS-IZZNHLLZSA-N 1 2 513.604 5.216 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@H+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1ccc(F)cc1 ZINC000036307481 554216375 /nfs/dbraw/zinc/21/63/75/554216375.db2.gz TVXXPOABADEQIP-RUZDIDTESA-N 1 2 527.596 6.054 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@@H+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1ccc(F)cc1 ZINC000036307481 554216372 /nfs/dbraw/zinc/21/63/72/554216372.db2.gz TVXXPOABADEQIP-RUZDIDTESA-N 1 2 527.596 6.054 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000037384568 554238585 /nfs/dbraw/zinc/23/85/85/554238585.db2.gz UVIUCQIHWRGQEO-UHFFFAOYSA-N 1 2 504.609 6.074 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)c(Cl)c3)[nH+]c3cc(C)c(C)cc32)C1 ZINC000037398859 554241060 /nfs/dbraw/zinc/24/10/60/554241060.db2.gz SUBNROJLHPCEEO-IBGZPJMESA-N 1 2 502.442 5.352 50 0 KKAALO CC[C@H]1S[C@H](c2ccccc2C)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000037437315 554248102 /nfs/dbraw/zinc/24/81/02/554248102.db2.gz JEUWZMZFJVGCRZ-ISKFKSNPSA-N 1 2 520.621 5.216 50 0 KKAALO O=C(c1ccccc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049740977 554324964 /nfs/dbraw/zinc/32/49/64/554324964.db2.gz UZKOBBKGPUIZBN-WLGONLEPSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO O=C(c1ccccc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049740977 554324967 /nfs/dbraw/zinc/32/49/67/554324967.db2.gz UZKOBBKGPUIZBN-WLGONLEPSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO Cc1cccc(/C=C2/Sc3ccc(C(=O)NCC[NH+]4CCN(c5cc(Cl)ccc5C)CC4)cc3N(C)C2=O)c1 ZINC000049762932 554325398 /nfs/dbraw/zinc/32/53/98/554325398.db2.gz JKJBTVIELSKFKO-RDRPBHBLSA-N 1 2 561.151 5.618 50 0 KKAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccn1 ZINC000052596076 554329777 /nfs/dbraw/zinc/32/97/77/554329777.db2.gz YWBGGCGBJHDFGB-RDGATRHJSA-N 1 2 513.692 5.566 50 0 KKAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccn1 ZINC000052596076 554329779 /nfs/dbraw/zinc/32/97/79/554329779.db2.gz YWBGGCGBJHDFGB-RDGATRHJSA-N 1 2 513.692 5.566 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(C)c1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000055464307 554350750 /nfs/dbraw/zinc/35/07/50/554350750.db2.gz NBVQRERKUSTNQC-UHFFFAOYSA-N 1 2 507.428 6.026 50 0 KKAALO COC(=O)C[C@@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)c(Oc2ccccc2)c1 ZINC000059211776 554385378 /nfs/dbraw/zinc/38/53/78/554385378.db2.gz XBBCALUQNGLGAX-NEEKEDPPSA-N 1 2 558.606 5.780 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000059785478 554430337 /nfs/dbraw/zinc/43/03/37/554430337.db2.gz ZWTYGWRHBCIRRE-TVNXZVQQSA-N 1 2 514.556 5.807 50 0 aggregator KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000059785478 554430339 /nfs/dbraw/zinc/43/03/39/554430339.db2.gz ZWTYGWRHBCIRRE-TVNXZVQQSA-N 1 2 514.556 5.807 50 0 aggregator KKAALO CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000100817716 554477973 /nfs/dbraw/zinc/47/79/73/554477973.db2.gz JJTAARJNRGWBFC-UHFFFAOYSA-N 1 2 552.693 5.932 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000100817716 554477975 /nfs/dbraw/zinc/47/79/75/554477975.db2.gz JJTAARJNRGWBFC-UHFFFAOYSA-N 1 2 552.693 5.932 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000100888936 554510016 /nfs/dbraw/zinc/51/00/16/554510016.db2.gz DBGFPWSGPJYXMA-KIHHCIJBSA-N 1 2 538.818 5.801 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000100888936 554510021 /nfs/dbraw/zinc/51/00/21/554510021.db2.gz DBGFPWSGPJYXMA-KIHHCIJBSA-N 1 2 538.818 5.801 50 0 KKAALO COC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)c(C)c2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869970 554519507 /nfs/dbraw/zinc/51/95/07/554519507.db2.gz CUNRUJKUKKFPIM-UHFFFAOYSA-N 1 2 502.434 5.649 50 0 KKAALO COc1ccc(C2=CSC3=NC4=C(C[N@H+](C)C/C4=C\c4ccccc4Cl)[C@H](c4ccccc4Cl)N23)cc1 ZINC000101024048 554562939 /nfs/dbraw/zinc/56/29/39/554562939.db2.gz PDDNYTCTSYOVKU-PEEFESNKSA-N 1 2 546.523 7.743 50 0 KKAALO COc1ccc(C2=CSC3=NC4=C(C[N@@H+](C)C/C4=C\c4ccccc4Cl)[C@H](c4ccccc4Cl)N23)cc1 ZINC000101024048 554562942 /nfs/dbraw/zinc/56/29/42/554562942.db2.gz PDDNYTCTSYOVKU-PEEFESNKSA-N 1 2 546.523 7.743 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000101064392 554571426 /nfs/dbraw/zinc/57/14/26/554571426.db2.gz ZUEMIEDFYRIAHR-WVVZPGRZSA-N 1 2 576.878 5.426 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000101064392 554571428 /nfs/dbraw/zinc/57/14/28/554571428.db2.gz ZUEMIEDFYRIAHR-WVVZPGRZSA-N 1 2 576.878 5.426 50 0 KKAALO O=C(c1cc(-c2ccccc2Cl)nc2ccc(Br)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000101094507 554584017 /nfs/dbraw/zinc/58/40/17/554584017.db2.gz GGAVEXGPKGDYQV-UHFFFAOYSA-N 1 2 507.819 5.675 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101265939 554698508 /nfs/dbraw/zinc/69/85/08/554698508.db2.gz LFCCPZANDPNIPA-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101265939 554698511 /nfs/dbraw/zinc/69/85/11/554698511.db2.gz LFCCPZANDPNIPA-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101270360 554700505 /nfs/dbraw/zinc/70/05/05/554700505.db2.gz KMRZJPWCBPEBHS-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101270360 554700508 /nfs/dbraw/zinc/70/05/08/554700508.db2.gz KMRZJPWCBPEBHS-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Oc4ccccc4)c3)n2)C1 ZINC000101304979 554714897 /nfs/dbraw/zinc/71/48/97/554714897.db2.gz MNLVHLFUUIPHEF-MUUNZHRXSA-N 1 2 606.723 6.608 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Oc4ccccc4)c3)n2)C1 ZINC000101304979 554714900 /nfs/dbraw/zinc/71/49/00/554714900.db2.gz MNLVHLFUUIPHEF-MUUNZHRXSA-N 1 2 606.723 6.608 50 0 KKAALO CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)NC1CCCCC1 ZINC000101308287 554716387 /nfs/dbraw/zinc/71/63/87/554716387.db2.gz KCUUEIUHEMEGQO-MHZLTWQESA-N 1 2 587.750 5.515 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 ZINC000101316141 554723380 /nfs/dbraw/zinc/72/33/80/554723380.db2.gz QXGAKHQIJNIYQQ-ZRZAMGCNSA-N 1 2 536.676 7.175 50 0 KKAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCN(c5ccccc5Cl)CC4)ccc3c2=O)c1 ZINC000101346904 554737633 /nfs/dbraw/zinc/73/76/33/554737633.db2.gz ZBNIUZKUELTLCF-JOCHJYFZSA-N 1 2 535.040 5.417 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCC[N@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000101351759 554738303 /nfs/dbraw/zinc/73/83/03/554738303.db2.gz VAJIFSKEBINSTK-AJQTZOPKSA-N 1 2 555.719 5.662 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000101351759 554738304 /nfs/dbraw/zinc/73/83/04/554738304.db2.gz VAJIFSKEBINSTK-AJQTZOPKSA-N 1 2 555.719 5.662 50 0 KKAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O ZINC000101416226 554765360 /nfs/dbraw/zinc/76/53/60/554765360.db2.gz VKFRRMKEPKDYBQ-WBCKFURZSA-N 1 2 599.156 5.219 50 0 KKAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@@]2=O ZINC000101416604 554765532 /nfs/dbraw/zinc/76/55/32/554765532.db2.gz PBYVQTVWEUTHMS-VZUYHUTRSA-N 1 2 617.146 5.358 50 0 KKAALO CCOc1ccc(CCNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1OCC ZINC000101448414 554774878 /nfs/dbraw/zinc/77/48/78/554774878.db2.gz JUVJNCNJTLDENH-UHFFFAOYSA-N 1 2 544.671 5.596 50 0 KKAALO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)cc21 ZINC000101453865 554776128 /nfs/dbraw/zinc/77/61/28/554776128.db2.gz SRQZINXSEXWBIT-MHZLTWQESA-N 1 2 546.111 5.974 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101454335 554776266 /nfs/dbraw/zinc/77/62/66/554776266.db2.gz KDBUZIHCRXCIBD-RRHRGVEJSA-N 1 2 553.659 5.111 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000101477339 554782611 /nfs/dbraw/zinc/78/26/11/554782611.db2.gz SMOXWLNPSXLRJT-MHZLTWQESA-N 1 2 558.025 5.903 50 0 KKAALO CC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)cc1 ZINC000101499348 554787615 /nfs/dbraw/zinc/78/76/15/554787615.db2.gz DDLOSTMASQWFQI-UHFFFAOYSA-N 1 2 549.553 5.339 50 0 KKAALO COCc1nc(-c2cccc(C[NH+]3CCN(C(=O)C4CCC(N(Cc5cccc(Cl)c5)C(=O)OC(C)(C)C)CC4)CC3)c2)no1 ZINC000101603008 554804486 /nfs/dbraw/zinc/80/44/86/554804486.db2.gz BSXAOCNOAVRXSQ-UHFFFAOYSA-N 1 2 638.209 6.177 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1OC ZINC000101605596 554805154 /nfs/dbraw/zinc/80/51/54/554805154.db2.gz CMUMAEAOCLFUEA-MUUNZHRXSA-N 1 2 545.026 5.280 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)cc1 ZINC000101619905 554808052 /nfs/dbraw/zinc/80/80/52/554808052.db2.gz OOCZHNAJLIYFBN-UHFFFAOYSA-N 1 2 546.646 6.276 50 0 KKAALO COc1cc(F)ccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccc(C(C)=O)cc4)cn32)CC1 ZINC000101620146 554808660 /nfs/dbraw/zinc/80/86/60/554808660.db2.gz YMVGVGPOGVIWAH-UHFFFAOYSA-N 1 2 598.700 5.525 50 0 KKAALO CCCC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1ccccc1 ZINC000101629784 554811504 /nfs/dbraw/zinc/81/15/04/554811504.db2.gz UXZRXHCJAKNMJJ-HFTWOUSFSA-N 1 2 567.677 6.998 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1ccccc1 ZINC000101629784 554811505 /nfs/dbraw/zinc/81/15/05/554811505.db2.gz UXZRXHCJAKNMJJ-HFTWOUSFSA-N 1 2 567.677 6.998 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3ccccc3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000101656340 554819496 /nfs/dbraw/zinc/81/94/96/554819496.db2.gz QQUDSLXMNFROKH-UHFFFAOYSA-N 1 2 591.703 6.661 50 0 KKAALO C[C@H](C(=O)NCC[NH+]1CCOCC1)n1c(Cc2c(Cl)cccc2Cl)nc2cc(Cl)c(Cl)cc21 ZINC000101660208 554821507 /nfs/dbraw/zinc/82/15/07/554821507.db2.gz PVYLBZQZEZBVOV-CQSZACIVSA-N 1 2 530.283 5.250 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101671391 554824861 /nfs/dbraw/zinc/82/48/61/554824861.db2.gz RHUJKEVBYIBCED-KIHHCIJBSA-N 1 2 571.477 5.878 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101671391 554824864 /nfs/dbraw/zinc/82/48/64/554824864.db2.gz RHUJKEVBYIBCED-KIHHCIJBSA-N 1 2 571.477 5.878 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101671437 554824872 /nfs/dbraw/zinc/82/48/72/554824872.db2.gz HQINTFJHPQGABW-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101671437 554824874 /nfs/dbraw/zinc/82/48/74/554824874.db2.gz HQINTFJHPQGABW-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101671564 554825123 /nfs/dbraw/zinc/82/51/23/554825123.db2.gz SGVWOOUXZZGSKK-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101671564 554825124 /nfs/dbraw/zinc/82/51/24/554825124.db2.gz SGVWOOUXZZGSKK-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101672574 554826036 /nfs/dbraw/zinc/82/60/36/554826036.db2.gz VUXCVIFVOBXIQC-WLGONLEPSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101672574 554826038 /nfs/dbraw/zinc/82/60/38/554826038.db2.gz VUXCVIFVOBXIQC-WLGONLEPSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101672667 554826294 /nfs/dbraw/zinc/82/62/94/554826294.db2.gz RTQYDJFDQDYJFO-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101672667 554826296 /nfs/dbraw/zinc/82/62/96/554826296.db2.gz RTQYDJFDQDYJFO-TVNXZVQQSA-N 1 2 565.456 6.975 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000101759093 554836620 /nfs/dbraw/zinc/83/66/20/554836620.db2.gz FRPGAQXTRTWIMJ-UHFFFAOYSA-N 1 2 586.780 7.549 50 0 KKAALO Cc1nn(C)cc1C[N@@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@H]2CCCO2)C1 ZINC000101835403 554841974 /nfs/dbraw/zinc/84/19/74/554841974.db2.gz UQENLLDUCYYTLJ-OAQYLSRUSA-N 1 2 536.982 5.415 50 0 KKAALO Cc1nn(C)cc1C[N@H+]1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@H]2CCCO2)C1 ZINC000101835403 554841975 /nfs/dbraw/zinc/84/19/75/554841975.db2.gz UQENLLDUCYYTLJ-OAQYLSRUSA-N 1 2 536.982 5.415 50 0 KKAALO Cc1ccccc1OCC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101877986 554845955 /nfs/dbraw/zinc/84/59/55/554845955.db2.gz RHOFPJKZEOQSFY-UHFFFAOYSA-N 1 2 536.554 5.454 50 0 KKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000102144303 554889050 /nfs/dbraw/zinc/88/90/50/554889050.db2.gz XKFLZEWHPGSBIZ-HHHXNRCGSA-N 1 2 547.017 6.012 50 0 KKAALO COc1cc(CC(=O)N(CCc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH+]c2N(C)C)cc(OC)c1OC ZINC000102318581 554911608 /nfs/dbraw/zinc/91/16/08/554911608.db2.gz IXBLCTLAKBUJND-UHFFFAOYSA-N 1 2 545.655 5.588 50 0 KKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000102401191 554919677 /nfs/dbraw/zinc/91/96/77/554919677.db2.gz HUVJMCKVYRMJKL-UHFFFAOYSA-N 1 2 528.481 5.659 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1 ZINC000102418992 554925037 /nfs/dbraw/zinc/92/50/37/554925037.db2.gz QMDLAOJTDPYMTO-AREMUKBSSA-N 1 2 570.693 7.684 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1 ZINC000102418992 554925041 /nfs/dbraw/zinc/92/50/41/554925041.db2.gz QMDLAOJTDPYMTO-AREMUKBSSA-N 1 2 570.693 7.684 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1 ZINC000102418968 554925069 /nfs/dbraw/zinc/92/50/69/554925069.db2.gz AZOWWNOQTATCKY-OAQYLSRUSA-N 1 2 546.593 6.911 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1 ZINC000102418968 554925071 /nfs/dbraw/zinc/92/50/71/554925071.db2.gz AZOWWNOQTATCKY-OAQYLSRUSA-N 1 2 546.593 6.911 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1)c1ccccc1 ZINC000102418941 554925094 /nfs/dbraw/zinc/92/50/94/554925094.db2.gz JBEXHAZKPQWIPY-NRFANRHFSA-N 1 2 546.593 6.911 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1)c1ccccc1 ZINC000102418941 554925097 /nfs/dbraw/zinc/92/50/97/554925097.db2.gz JBEXHAZKPQWIPY-NRFANRHFSA-N 1 2 546.593 6.911 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5cccc(Cl)c5)CC4)c32)C1 ZINC000102426725 554926128 /nfs/dbraw/zinc/92/61/28/554926128.db2.gz AFISCQIRDOFEOG-UHFFFAOYSA-N 1 2 532.113 5.276 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5cccc(Cl)c5)CC4)c32)C1 ZINC000102426725 554926131 /nfs/dbraw/zinc/92/61/31/554926131.db2.gz AFISCQIRDOFEOG-UHFFFAOYSA-N 1 2 532.113 5.276 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000102432601 554927337 /nfs/dbraw/zinc/92/73/37/554927337.db2.gz BDZOTNDYNXSUND-XJYHXZFBSA-N 1 2 561.037 6.188 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000102432601 554927340 /nfs/dbraw/zinc/92/73/40/554927340.db2.gz BDZOTNDYNXSUND-XJYHXZFBSA-N 1 2 561.037 6.188 50 0 KKAALO CC[C@H]1C(=S)NC(=O)C([C@@H](c2ccc(OC)c(C[NH+]3CCCCC3)c2)C2C(=O)NC(=S)[C@@H](CC)C2=O)=C1O ZINC000102505106 554944343 /nfs/dbraw/zinc/94/43/43/554944343.db2.gz ULPAHMXLWFESAI-OPVJXMOQSA-N 1 2 557.738 5.178 50 0 KKAALO CC[C@@H]1C(=O)C([C@@H](c2ccc(OC)c(C[NH+]3CCCCC3)c2)C2=C(O)[C@H](CC)C(=S)NC2=O)C(=O)NC1=S ZINC000102505106 554944345 /nfs/dbraw/zinc/94/43/45/554944345.db2.gz ULPAHMXLWFESAI-OPVJXMOQSA-N 1 2 557.738 5.178 50 0 KKAALO CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102536208 554955720 /nfs/dbraw/zinc/95/57/20/554955720.db2.gz ZGCOWHBPMAIGCV-MGBGTMOVSA-N 1 2 624.763 5.636 50 0 KKAALO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000102538712 554956543 /nfs/dbraw/zinc/95/65/43/554956543.db2.gz KVPYGYMWZSDGQT-IUDBTDONSA-N 1 2 570.158 7.565 50 0 KKAALO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@@H+](Cc3ccccc3Cl)C2)cc1 ZINC000102538712 554956544 /nfs/dbraw/zinc/95/65/44/554956544.db2.gz KVPYGYMWZSDGQT-IUDBTDONSA-N 1 2 570.158 7.565 50 0 KKAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000102550093 554961256 /nfs/dbraw/zinc/96/12/56/554961256.db2.gz PKHULJNYASEEFZ-KQFVITFDSA-N 1 2 556.618 5.543 50 0 KKAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1 ZINC000102550093 554961257 /nfs/dbraw/zinc/96/12/57/554961257.db2.gz PKHULJNYASEEFZ-KQFVITFDSA-N 1 2 556.618 5.543 50 0 KKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591040 554973855 /nfs/dbraw/zinc/97/38/55/554973855.db2.gz MGSJUSSPABRCIM-VWLOTQADSA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102590837 554973873 /nfs/dbraw/zinc/97/38/73/554973873.db2.gz BXHOWAXPAIRMPS-VWLOTQADSA-N 1 2 538.944 6.353 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102634051 554990205 /nfs/dbraw/zinc/99/02/05/554990205.db2.gz MYKJIZPUPIRNNL-MHZLTWQESA-N 1 2 621.803 7.475 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000102634051 554990208 /nfs/dbraw/zinc/99/02/08/554990208.db2.gz MYKJIZPUPIRNNL-MHZLTWQESA-N 1 2 621.803 7.475 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)cc1 ZINC000102680505 555005346 /nfs/dbraw/zinc/00/53/46/555005346.db2.gz YKEPPFFAEHBKMI-CLYVBNDRSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)cc1 ZINC000102680505 555005349 /nfs/dbraw/zinc/00/53/49/555005349.db2.gz YKEPPFFAEHBKMI-CLYVBNDRSA-N 1 2 558.531 5.384 50 0 KKAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1 ZINC000102754582 555046357 /nfs/dbraw/zinc/04/63/57/555046357.db2.gz RYMKTRYVMBNDLH-UHFFFAOYSA-N 1 2 551.087 5.376 50 0 KKAALO O=C(c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1)N1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000102844366 555084151 /nfs/dbraw/zinc/08/41/51/555084151.db2.gz RIFISMHNYRBMEP-WJOKGBTCSA-N 1 2 568.508 6.789 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000102885947 555116344 /nfs/dbraw/zinc/11/63/44/555116344.db2.gz JXMYQRIYSGDEGV-GDLZYMKVSA-N 1 2 560.094 6.336 50 0 KKAALO CCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000102901511 555140172 /nfs/dbraw/zinc/14/01/72/555140172.db2.gz DMCDXJCDOJSISK-UHFFFAOYSA-N 1 2 542.692 5.765 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(C)c2ccccc2)=[NH+][C@@H]3c2ccc(OC)cc2)cc1 ZINC000102901873 555140178 /nfs/dbraw/zinc/14/01/78/555140178.db2.gz DGTYRHRQWXGBHD-AOFVFENRSA-N 1 2 539.701 6.622 50 0 KKAALO CCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000102901509 555140284 /nfs/dbraw/zinc/14/02/84/555140284.db2.gz VPXAMMNXTMJNPJ-GDLZYMKVSA-N 1 2 542.692 5.765 50 0 KKAALO O=C(Nc1ccc(OC(F)F)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102903154 555140761 /nfs/dbraw/zinc/14/07/61/555140761.db2.gz MWAFWDRJTZJEIH-VWLOTQADSA-N 1 2 583.985 7.068 50 0 KKAALO COc1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102903127 555140862 /nfs/dbraw/zinc/14/08/62/555140862.db2.gz CGELVSZSXSYDNB-AREMUKBSSA-N 1 2 548.005 6.475 50 0 KKAALO O=C(Nc1ccccc1OC(F)F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102903209 555140893 /nfs/dbraw/zinc/14/08/93/555140893.db2.gz FOGUWXMBRUHMLP-RUZDIDTESA-N 1 2 551.968 6.327 50 0 KKAALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(OC)cc1 ZINC000102904848 555141236 /nfs/dbraw/zinc/14/12/36/555141236.db2.gz KUGBJSFRNIRGNT-SSEXGKCCSA-N 1 2 546.627 5.682 50 0 KKAALO CCOc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc(Br)c1O ZINC000102923619 555148058 /nfs/dbraw/zinc/14/80/58/555148058.db2.gz HTXRWHXMOAMJJD-SSEXGKCCSA-N 1 2 606.524 7.665 50 0 KKAALO CCOc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc(Br)c1O ZINC000102923622 555148085 /nfs/dbraw/zinc/14/80/85/555148085.db2.gz HTXRWHXMOAMJJD-PMERELPUSA-N 1 2 606.524 7.665 50 0 KKAALO COCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000102992614 555193140 /nfs/dbraw/zinc/19/31/40/555193140.db2.gz GUIJIHASKOASSW-UHFFFAOYSA-N 1 2 534.125 6.397 50 0 KKAALO COCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000102992614 555193142 /nfs/dbraw/zinc/19/31/42/555193142.db2.gz GUIJIHASKOASSW-UHFFFAOYSA-N 1 2 534.125 6.397 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000103022184 555213270 /nfs/dbraw/zinc/21/32/70/555213270.db2.gz FKBFJDJIQZABJP-VWLOTQADSA-N 1 2 583.537 6.711 50 0 KKAALO O=C(CCCNC(=O)OCc1ccccc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000103025954 555215910 /nfs/dbraw/zinc/21/59/10/555215910.db2.gz PMXZYGLFDBVFGN-UHFFFAOYSA-N 1 2 607.633 5.773 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)OCc2ccc(C)cc2)c1 ZINC000103026982 555216746 /nfs/dbraw/zinc/21/67/46/555216746.db2.gz JKOYDBQVTJUPDT-SANMLTNESA-N 1 2 548.627 5.287 50 0 KKAALO O=C(c1cccnc1Cl)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103032800 555220410 /nfs/dbraw/zinc/22/04/10/555220410.db2.gz LRLIIDWSAHOZQP-HSZRJFAPSA-N 1 2 538.397 6.123 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc2)c1 ZINC000103033134 555220820 /nfs/dbraw/zinc/22/08/20/555220820.db2.gz PYQSXVUWXWSKEF-RUZDIDTESA-N 1 2 569.045 5.632 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000103033314 555220915 /nfs/dbraw/zinc/22/09/15/555220915.db2.gz ILVRITMNTWEWAL-VWLOTQADSA-N 1 2 535.493 5.266 50 0 KKAALO O=C(NCc1ccccn1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000103039499 555224323 /nfs/dbraw/zinc/22/43/23/555224323.db2.gz TZQSSSNPOHGBAM-UHFFFAOYSA-N 1 2 557.654 6.518 50 0 KKAALO O=C(NCc1ccccn1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000103039499 555224328 /nfs/dbraw/zinc/22/43/28/555224328.db2.gz TZQSSSNPOHGBAM-UHFFFAOYSA-N 1 2 557.654 6.518 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2OC)n1 ZINC000103063494 555244234 /nfs/dbraw/zinc/24/42/34/555244234.db2.gz JQCFXEQKDKZQPN-UHFFFAOYSA-N 1 2 585.814 7.647 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OC)cc2OC)n1 ZINC000103063494 555244238 /nfs/dbraw/zinc/24/42/38/555244238.db2.gz JQCFXEQKDKZQPN-UHFFFAOYSA-N 1 2 585.814 7.647 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103075045 555254684 /nfs/dbraw/zinc/25/46/84/555254684.db2.gz COTHATMITQQUDS-AREMUKBSSA-N 1 2 528.983 5.121 50 0 KKAALO COC(=O)CCCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103078702 555257274 /nfs/dbraw/zinc/25/72/74/555257274.db2.gz WJKMQVCMDUYNGD-DEOSSOPVSA-N 1 2 541.010 5.494 50 0 KKAALO CC(C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)cc1Cl ZINC000103086395 555265145 /nfs/dbraw/zinc/26/51/45/555265145.db2.gz LNDYBQHCXGHXBB-UHFFFAOYSA-N 1 2 577.383 8.263 50 0 KKAALO CC(C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)cc1Cl ZINC000103086395 555265148 /nfs/dbraw/zinc/26/51/48/555265148.db2.gz LNDYBQHCXGHXBB-UHFFFAOYSA-N 1 2 577.383 8.263 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100414 555277879 /nfs/dbraw/zinc/27/78/79/555277879.db2.gz BCBSXPZFYJRGFH-RUZDIDTESA-N 1 2 573.464 6.277 50 0 KKAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100321 555277907 /nfs/dbraw/zinc/27/79/07/555277907.db2.gz MKPSQUDMRDKSPK-SANMLTNESA-N 1 2 583.072 5.940 50 0 KKAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103100492 555278203 /nfs/dbraw/zinc/27/82/03/555278203.db2.gz MZILIILSVFSWRW-AREMUKBSSA-N 1 2 561.000 5.861 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000103104277 555281648 /nfs/dbraw/zinc/28/16/48/555281648.db2.gz GXFJXGHBYDTGKJ-HHHXNRCGSA-N 1 2 533.065 5.061 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1 ZINC000103120014 555290012 /nfs/dbraw/zinc/29/00/12/555290012.db2.gz IVAKHBBHOZEKOC-UHFFFAOYSA-N 1 2 553.772 7.248 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1 ZINC000103120014 555290015 /nfs/dbraw/zinc/29/00/15/555290015.db2.gz IVAKHBBHOZEKOC-UHFFFAOYSA-N 1 2 553.772 7.248 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000103122450 555291125 /nfs/dbraw/zinc/29/11/25/555291125.db2.gz PSOFVEBMXRZMGM-UHFFFAOYSA-N 1 2 587.761 6.639 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000103122450 555291129 /nfs/dbraw/zinc/29/11/29/555291129.db2.gz PSOFVEBMXRZMGM-UHFFFAOYSA-N 1 2 587.761 6.639 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c2ccc(Cl)cc2)cc1 ZINC000103125211 555293525 /nfs/dbraw/zinc/29/35/25/555293525.db2.gz HMPNBJZGBVJIOQ-MHZLTWQESA-N 1 2 566.054 5.021 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103127052 555295070 /nfs/dbraw/zinc/29/50/70/555295070.db2.gz BECWFXCELFQDSZ-QUGAMOGWSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103127052 555295072 /nfs/dbraw/zinc/29/50/72/555295072.db2.gz BECWFXCELFQDSZ-QUGAMOGWSA-N 1 2 561.510 5.906 50 0 KKAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103137518 555307586 /nfs/dbraw/zinc/30/75/86/555307586.db2.gz CLYCPKAPFBVLLC-RUZDIDTESA-N 1 2 607.016 6.642 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103214036 555340483 /nfs/dbraw/zinc/34/04/83/555340483.db2.gz RFEQWRPLBSDILI-UHFFFAOYSA-N 1 2 534.635 6.082 50 0 KKAALO CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2Cc1cccc(Cl)c1 ZINC000103233444 555341948 /nfs/dbraw/zinc/34/19/48/555341948.db2.gz WWZUTYZBOZUTCK-UHFFFAOYSA-N 1 2 532.040 5.428 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](Cc3c(-c4cccc(OC)c4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103252332 555344561 /nfs/dbraw/zinc/34/45/61/555344561.db2.gz YQTNOTYVRBSBIW-UHFFFAOYSA-N 1 2 575.713 6.652 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)Cc2ccc3c(c2)OCO3)cc1OC ZINC000103255082 555345379 /nfs/dbraw/zinc/34/53/79/555345379.db2.gz QSXDVBMAWUCIQK-UHFFFAOYSA-N 1 2 621.759 6.653 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)Cc2ccc3c(c2)OCO3)cc1OC ZINC000103255082 555345384 /nfs/dbraw/zinc/34/53/84/555345384.db2.gz QSXDVBMAWUCIQK-UHFFFAOYSA-N 1 2 621.759 6.653 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000103259791 555346345 /nfs/dbraw/zinc/34/63/45/555346345.db2.gz PRPAGMOIDCZGPW-UHFFFAOYSA-N 1 2 535.091 6.897 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2CCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000103263270 555346923 /nfs/dbraw/zinc/34/69/23/555346923.db2.gz ZGVPJLVUMBVPHZ-UHFFFAOYSA-N 1 2 552.597 5.077 50 0 KKAALO Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(CC[NH+]2CCOCC2)C(=O)Cc2ccccc2)cc1C ZINC000103306904 555356685 /nfs/dbraw/zinc/35/66/85/555356685.db2.gz WFCZVINERWTOBN-UHFFFAOYSA-N 1 2 586.136 5.152 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccco3)Cc3ccc4c(c3)OCO4)o2)c2ccc(OC)cc2)cc1 ZINC000103314124 555358317 /nfs/dbraw/zinc/35/83/17/555358317.db2.gz HBYCAIHAMVXONO-UHFFFAOYSA-N 1 2 553.611 6.105 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccco3)Cc3ccc4c(c3)OCO4)o2)c2ccc(OC)cc2)cc1 ZINC000103314124 555358319 /nfs/dbraw/zinc/35/83/19/555358319.db2.gz HBYCAIHAMVXONO-UHFFFAOYSA-N 1 2 553.611 6.105 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3ccccc3)N(C(=O)c3ccccc3)CC4)o2)CC1 ZINC000103347504 555362585 /nfs/dbraw/zinc/36/25/85/555362585.db2.gz QQUIFSMTTUISKS-HKBQPEDESA-N 1 2 535.644 5.034 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000103363071 555365242 /nfs/dbraw/zinc/36/52/42/555365242.db2.gz CTDNYRMCHHMXFM-VWLOTQADSA-N 1 2 546.590 5.230 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000103363071 555365244 /nfs/dbraw/zinc/36/52/44/555365244.db2.gz CTDNYRMCHHMXFM-VWLOTQADSA-N 1 2 546.590 5.230 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000103373043 555368086 /nfs/dbraw/zinc/36/80/86/555368086.db2.gz WGYJSCTYUNRROV-UHFFFAOYSA-N 1 2 539.054 6.727 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)CC(C)(C)C)CC3)n2c1 ZINC000103373013 555368165 /nfs/dbraw/zinc/36/81/65/555368165.db2.gz BYJJXWBOWQTAAQ-UHFFFAOYSA-N 1 2 549.546 7.364 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)COc4ccc(Cl)cc4)CC3)n2c1 ZINC000103373054 555368393 /nfs/dbraw/zinc/36/83/93/555368393.db2.gz UMWSBSJMTQHOJW-UHFFFAOYSA-N 1 2 619.980 7.660 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1 ZINC000103373074 555368425 /nfs/dbraw/zinc/36/84/25/555368425.db2.gz VMJMMCQFWOZOCR-UHFFFAOYSA-N 1 2 539.054 6.727 50 0 KKAALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103373064 555368432 /nfs/dbraw/zinc/36/84/32/555368432.db2.gz DZRNRXBENUGCCG-UHFFFAOYSA-N 1 2 541.120 6.981 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)COCc4ccccc4)CC3)n2c1 ZINC000103373125 555368451 /nfs/dbraw/zinc/36/84/51/555368451.db2.gz OYXJKHHJDNJPBY-UHFFFAOYSA-N 1 2 599.562 7.145 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103380148 555371514 /nfs/dbraw/zinc/37/15/14/555371514.db2.gz GYLVVZZFRSJSKG-UHFFFAOYSA-N 1 2 565.117 6.491 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000103386011 555373977 /nfs/dbraw/zinc/37/39/77/555373977.db2.gz NBRFJKKLKZGQME-UHFFFAOYSA-N 1 2 557.119 6.137 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)cc1 ZINC000103387356 555374432 /nfs/dbraw/zinc/37/44/32/555374432.db2.gz UEJJWXMWZPHSFV-UHFFFAOYSA-N 1 2 605.591 7.098 50 0 KKAALO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103392271 555376598 /nfs/dbraw/zinc/37/65/98/555376598.db2.gz PCDKIEOGADOFFU-UHFFFAOYSA-N 1 2 543.092 5.828 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103392242 555376617 /nfs/dbraw/zinc/37/66/17/555376617.db2.gz JGJKBJGRUNRNIP-UHFFFAOYSA-N 1 2 577.537 6.482 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103396418 555382176 /nfs/dbraw/zinc/38/21/76/555382176.db2.gz HMJFYVSBWVARFN-UHFFFAOYSA-N 1 2 611.982 7.135 50 0 KKAALO COCCNC(=O)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)c(C)[nH+]2)cc1 ZINC000103401364 555386944 /nfs/dbraw/zinc/38/69/44/555386944.db2.gz ARWRKVLKHHQHID-UHFFFAOYSA-N 1 2 559.658 5.107 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103410151 555396078 /nfs/dbraw/zinc/39/60/78/555396078.db2.gz SLFJLULKHPJZJH-IXCJQBJRSA-N 1 2 564.755 6.732 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103410147 555396094 /nfs/dbraw/zinc/39/60/94/555396094.db2.gz SLFJLULKHPJZJH-XTEPFMGCSA-N 1 2 564.755 6.732 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(Oc2ccc(Cl)cc2)c1)NCC[NH+]1CCOCC1 ZINC000103416658 555397899 /nfs/dbraw/zinc/39/78/99/555397899.db2.gz YIAGIACIMJVHGK-MGBGTMOVSA-N 1 2 612.145 7.245 50 0 KKAALO O=C(c1cccc(C(F)(F)F)c1)N1CCc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N3CCCCC3)c2C1 ZINC000103418462 555398435 /nfs/dbraw/zinc/39/84/35/555398435.db2.gz QTLGQDPWTPTKNB-UHFFFAOYSA-N 1 2 550.629 5.011 50 0 KKAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OCc1ccccc1 ZINC000103419287 555399625 /nfs/dbraw/zinc/39/96/25/555399625.db2.gz PLNDFMYELSWLMO-UUWRZZSWSA-N 1 2 617.790 6.556 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1 ZINC000103421092 555401919 /nfs/dbraw/zinc/40/19/19/555401919.db2.gz LBYXIZGSEJXJQV-PGUFJCEWSA-N 1 2 603.763 6.248 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103421359 555402250 /nfs/dbraw/zinc/40/22/50/555402250.db2.gz MSNOZMIGLKRCIP-UHFFFAOYSA-N 1 2 593.152 7.503 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1 ZINC000103421702 555402917 /nfs/dbraw/zinc/40/29/17/555402917.db2.gz ILCWGRBWLWEYLC-UMSFTDKQSA-N 1 2 589.736 6.461 50 0 KKAALO CC(C)(C)c1ccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc32)cc1 ZINC000103422525 555403047 /nfs/dbraw/zinc/40/30/47/555403047.db2.gz UKVQRTNYPFZOJY-UHFFFAOYSA-N 1 2 630.855 6.147 50 0 KKAALO O=S(=O)(c1cccc2cccnc21)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103426294 555407694 /nfs/dbraw/zinc/40/76/94/555407694.db2.gz CLVINSCKKGOOPT-UHFFFAOYSA-N 1 2 594.140 6.376 50 0 KKAALO O=C([C@@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000103427240 555408688 /nfs/dbraw/zinc/40/86/88/555408688.db2.gz HHNGHAMYCCVDOC-XMMPIXPASA-N 1 2 553.673 6.201 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)c1 ZINC000103428506 555410994 /nfs/dbraw/zinc/41/09/94/555410994.db2.gz NDCMCBUIEUIZPT-UHFFFAOYSA-N 1 2 622.669 6.082 50 0 KKAALO COc1cc(F)ccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000103428566 555411430 /nfs/dbraw/zinc/41/14/30/555411430.db2.gz WIAGBZYUHAAKPY-UHFFFAOYSA-N 1 2 588.680 5.770 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000103434708 555417131 /nfs/dbraw/zinc/41/71/31/555417131.db2.gz JRZUBJMPEJMDMZ-UHFFFAOYSA-N 1 2 534.635 6.082 50 0 KKAALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103434648 555417139 /nfs/dbraw/zinc/41/71/39/555417139.db2.gz QFYMYIMXELSJOB-UHFFFAOYSA-N 1 2 594.762 6.398 50 0 KKAALO Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000103436667 555418251 /nfs/dbraw/zinc/41/82/51/555418251.db2.gz XXWVDHSPOWXXTF-HHHXNRCGSA-N 1 2 532.628 5.435 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1Cc1ccccc1 ZINC000103436978 555418619 /nfs/dbraw/zinc/41/86/19/555418619.db2.gz PYIHNVGKJWTDEF-UHFFFAOYSA-N 1 2 536.520 5.938 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000103520582 555425798 /nfs/dbraw/zinc/42/57/98/555425798.db2.gz NHYKODDUGWTYEY-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000103520582 555425803 /nfs/dbraw/zinc/42/58/03/555425803.db2.gz NHYKODDUGWTYEY-FVYOSNSJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103522248 555427033 /nfs/dbraw/zinc/42/70/33/555427033.db2.gz ZBKGLBHREMMWRQ-FVYOSNSJSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103522248 555427035 /nfs/dbraw/zinc/42/70/35/555427035.db2.gz ZBKGLBHREMMWRQ-FVYOSNSJSA-N 1 2 605.488 6.439 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000020502342 571360605 /nfs/dbraw/zinc/36/06/05/571360605.db2.gz HPLJTCMASROIFM-FJUJMQFGSA-N 1 2 502.595 5.730 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000020502342 571360606 /nfs/dbraw/zinc/36/06/06/571360606.db2.gz HPLJTCMASROIFM-FJUJMQFGSA-N 1 2 502.595 5.730 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757579 571385751 /nfs/dbraw/zinc/38/57/51/571385751.db2.gz BPFZBEJGNUWAEY-HEVIKAOCSA-N 1 2 577.725 6.530 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757579 571385752 /nfs/dbraw/zinc/38/57/52/571385752.db2.gz BPFZBEJGNUWAEY-HEVIKAOCSA-N 1 2 577.725 6.530 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757584 571385788 /nfs/dbraw/zinc/38/57/88/571385788.db2.gz BPFZBEJGNUWAEY-NOCHOARKSA-N 1 2 577.725 6.530 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104757584 571385789 /nfs/dbraw/zinc/38/57/89/571385789.db2.gz BPFZBEJGNUWAEY-NOCHOARKSA-N 1 2 577.725 6.530 50 0 KKAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000105054677 571390546 /nfs/dbraw/zinc/39/05/46/571390546.db2.gz XTXHUAQZIABBDX-GDLZYMKVSA-N 1 2 569.768 5.055 50 0 KKAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000105054677 571390548 /nfs/dbraw/zinc/39/05/48/571390548.db2.gz XTXHUAQZIABBDX-GDLZYMKVSA-N 1 2 569.768 5.055 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)cc1 ZINC000105059963 571390643 /nfs/dbraw/zinc/39/06/43/571390643.db2.gz YKEPPFFAEHBKMI-DNOBIOAJSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)cc1 ZINC000105059963 571390645 /nfs/dbraw/zinc/39/06/45/571390645.db2.gz YKEPPFFAEHBKMI-DNOBIOAJSA-N 1 2 558.531 5.384 50 0 KKAALO O=C(C(C(=O)c1ccccc1)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@]31[NH+]=2)c1ccccc1 ZINC000105789798 571408592 /nfs/dbraw/zinc/40/85/92/571408592.db2.gz WSCAEWNQAUQUOU-SVBNRODWSA-N 1 2 598.746 7.768 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000106966789 571418791 /nfs/dbraw/zinc/41/87/91/571418791.db2.gz DJBZGWSCXXPJAQ-UHFFFAOYSA-N 1 2 504.609 6.074 50 0 KKAALO CCCCCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1 ZINC000150388825 571471035 /nfs/dbraw/zinc/47/10/35/571471035.db2.gz IVDNLMJIOJTGPD-UHFFFAOYSA-N 1 2 658.113 9.422 50 0 KKAALO COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1OC ZINC000150389044 571471492 /nfs/dbraw/zinc/47/14/92/571471492.db2.gz FXWQWBJSPYENJA-UHFFFAOYSA-N 1 2 632.031 7.788 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nc3ccccc3c(=O)n1-c1ccc(C)cc1)C[N@@H+](Cc1ccccc1)CC2 ZINC000150390009 571472281 /nfs/dbraw/zinc/47/22/81/571472281.db2.gz BETZGPMLLGXEKB-QHCPKHFHSA-N 1 2 638.815 6.610 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nc3ccccc3c(=O)n1-c1ccc(C)cc1)C[N@H+](Cc1ccccc1)CC2 ZINC000150390009 571472282 /nfs/dbraw/zinc/47/22/82/571472282.db2.gz BETZGPMLLGXEKB-QHCPKHFHSA-N 1 2 638.815 6.610 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H](SCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1)c1ccccc1Cl ZINC000150415463 571485465 /nfs/dbraw/zinc/48/54/65/571485465.db2.gz DKEPFNZPQHIJKE-BCRBLDSWSA-N 1 2 702.704 8.416 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3cccc(F)c3)c(=S)[nH]c2=O)c2c(O)n(-c3cccc(F)c3)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150445170 571500216 /nfs/dbraw/zinc/50/02/16/571500216.db2.gz PCUZCCZCYUOHJM-UHFFFAOYSA-N 1 2 719.836 5.856 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3cccc(F)c3)c(=S)[nH]c2=O)c2c(O)n(-c3cccc(F)c3)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150445170 571500217 /nfs/dbraw/zinc/50/02/17/571500217.db2.gz PCUZCCZCYUOHJM-UHFFFAOYSA-N 1 2 719.836 5.856 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)cc1Cl ZINC000150481411 571512652 /nfs/dbraw/zinc/51/26/52/571512652.db2.gz KUDYQIDJJKWCLZ-VWLOTQADSA-N 1 2 642.506 6.155 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)cc1Cl ZINC000150481411 571512653 /nfs/dbraw/zinc/51/26/53/571512653.db2.gz KUDYQIDJJKWCLZ-VWLOTQADSA-N 1 2 642.506 6.155 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150496031 571517922 /nfs/dbraw/zinc/51/79/22/571517922.db2.gz JPGFHLXJOOUXQP-UUWRZZSWSA-N 1 2 647.885 8.417 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150496031 571517926 /nfs/dbraw/zinc/51/79/26/571517926.db2.gz JPGFHLXJOOUXQP-UUWRZZSWSA-N 1 2 647.885 8.417 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643712 571524799 /nfs/dbraw/zinc/52/47/99/571524799.db2.gz OANIXXJWOQBDGZ-LJAQVGFWSA-N 1 2 801.778 8.133 50 0 KKAALO CCOC(=O)CN1C(c2cccc(Br)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000170612419 571561679 /nfs/dbraw/zinc/56/16/79/571561679.db2.gz BHFOLZMTRMRHBC-HSZRJFAPSA-N 1 2 528.244 6.258 50 0 KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263584969 572115931 /nfs/dbraw/zinc/11/59/31/572115931.db2.gz CMVANRIWUDLNGC-GDLZYMKVSA-N 1 2 659.732 5.255 50 0 KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263584969 572115934 /nfs/dbraw/zinc/11/59/34/572115934.db2.gz CMVANRIWUDLNGC-GDLZYMKVSA-N 1 2 659.732 5.255 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1 ZINC000263586428 572122878 /nfs/dbraw/zinc/12/28/78/572122878.db2.gz UJMRFMVRHLFUPD-YTKQRVGRSA-N 1 2 717.867 6.990 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000229605735 572155780 /nfs/dbraw/zinc/15/57/80/572155780.db2.gz KTRQPGCQCLNHPI-VPCISXJNSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000229605735 572155781 /nfs/dbraw/zinc/15/57/81/572155781.db2.gz KTRQPGCQCLNHPI-VPCISXJNSA-N 1 2 552.845 5.661 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229614641 572157025 /nfs/dbraw/zinc/15/70/25/572157025.db2.gz OJMYCQKZQFOINS-IZJWOVIGSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229614641 572157028 /nfs/dbraw/zinc/15/70/28/572157028.db2.gz OJMYCQKZQFOINS-IZJWOVIGSA-N 1 2 575.064 6.720 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000229615059 572157039 /nfs/dbraw/zinc/15/70/39/572157039.db2.gz PLWQDHYCKXVZKF-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000229615059 572157043 /nfs/dbraw/zinc/15/70/43/572157043.db2.gz PLWQDHYCKXVZKF-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229638165 572158358 /nfs/dbraw/zinc/15/83/58/572158358.db2.gz ZBKGLBHREMMWRQ-IDFSYQMWSA-N 1 2 605.488 6.439 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229638165 572158364 /nfs/dbraw/zinc/15/83/64/572158364.db2.gz ZBKGLBHREMMWRQ-IDFSYQMWSA-N 1 2 605.488 6.439 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229629928 572158535 /nfs/dbraw/zinc/15/85/35/572158535.db2.gz BNLNAGUUOSJUPJ-CKPORNQBSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229629928 572158540 /nfs/dbraw/zinc/15/85/40/572158540.db2.gz BNLNAGUUOSJUPJ-CKPORNQBSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000229951414 572173393 /nfs/dbraw/zinc/17/33/93/572173393.db2.gz DRKWHMYCGUOUMF-QJGCUMMJSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000229951414 572173398 /nfs/dbraw/zinc/17/33/98/572173398.db2.gz DRKWHMYCGUOUMF-QJGCUMMJSA-N 1 2 552.845 5.661 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000229997219 572177093 /nfs/dbraw/zinc/17/70/93/572177093.db2.gz NZTUBLJDNCPHMP-IZJWOVIGSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000229997219 572177095 /nfs/dbraw/zinc/17/70/95/572177095.db2.gz NZTUBLJDNCPHMP-IZJWOVIGSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229997219 572177098 /nfs/dbraw/zinc/17/70/98/572177098.db2.gz NZTUBLJDNCPHMP-IZJWOVIGSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229997219 572177102 /nfs/dbraw/zinc/17/71/02/572177102.db2.gz NZTUBLJDNCPHMP-IZJWOVIGSA-N 1 2 555.634 5.852 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000230006603 572178376 /nfs/dbraw/zinc/17/83/76/572178376.db2.gz ZUEMIEDFYRIAHR-QYDRJVAWSA-N 1 2 576.878 5.426 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000230006603 572178380 /nfs/dbraw/zinc/17/83/80/572178380.db2.gz ZUEMIEDFYRIAHR-QYDRJVAWSA-N 1 2 576.878 5.426 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245309157 572227023 /nfs/dbraw/zinc/22/70/23/572227023.db2.gz BSBDMTLSPORGCU-OLQMUTRHSA-N 1 2 550.014 5.656 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245309157 572227027 /nfs/dbraw/zinc/22/70/27/572227027.db2.gz BSBDMTLSPORGCU-OLQMUTRHSA-N 1 2 550.014 5.656 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H]([NH2+][C@@H](C)c1ccccc1)c1ccccc1 ZINC000245326976 572233469 /nfs/dbraw/zinc/23/34/69/572233469.db2.gz NKVHINDRYIMFQH-INXLZIDFSA-N 1 2 567.795 10.184 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247805044 572245062 /nfs/dbraw/zinc/24/50/62/572245062.db2.gz AJXGNGZZVCYLQA-LUIYPFIDSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247805044 572245064 /nfs/dbraw/zinc/24/50/64/572245064.db2.gz AJXGNGZZVCYLQA-LUIYPFIDSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247848140 572246419 /nfs/dbraw/zinc/24/64/19/572246419.db2.gz HSBCWTOZLIASCS-UPOHCCNUSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247848140 572246420 /nfs/dbraw/zinc/24/64/20/572246420.db2.gz HSBCWTOZLIASCS-UPOHCCNUSA-N 1 2 599.901 7.629 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000247937353 572250018 /nfs/dbraw/zinc/25/00/18/572250018.db2.gz VVSYZUVJILOPAQ-JXFTZBDYSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000247937353 572250019 /nfs/dbraw/zinc/25/00/19/572250019.db2.gz VVSYZUVJILOPAQ-JXFTZBDYSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000248123275 572254332 /nfs/dbraw/zinc/25/43/32/572254332.db2.gz CMQFWLSIKUZOSE-NGSHPTGOSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000248123275 572254334 /nfs/dbraw/zinc/25/43/34/572254334.db2.gz CMQFWLSIKUZOSE-NGSHPTGOSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248142888 572255248 /nfs/dbraw/zinc/25/52/48/572255248.db2.gz QTOLMJJMCLDIKN-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248142888 572255249 /nfs/dbraw/zinc/25/52/49/572255249.db2.gz QTOLMJJMCLDIKN-MXMCVKMKSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248160167 572255957 /nfs/dbraw/zinc/25/59/57/572255957.db2.gz OCLURVDADVZYNI-MXMCVKMKSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248160167 572255958 /nfs/dbraw/zinc/25/59/58/572255958.db2.gz OCLURVDADVZYNI-MXMCVKMKSA-N 1 2 570.645 5.994 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250203 572257090 /nfs/dbraw/zinc/25/70/90/572257090.db2.gz IPGGCZWBQGQORS-UBQPBEJKSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250203 572257091 /nfs/dbraw/zinc/25/70/91/572257091.db2.gz IPGGCZWBQGQORS-UBQPBEJKSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250203 572257092 /nfs/dbraw/zinc/25/70/92/572257092.db2.gz IPGGCZWBQGQORS-UBQPBEJKSA-N 1 2 566.654 5.426 50 0 KKAALO COc1cc(C(O)=C2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000248250203 572257093 /nfs/dbraw/zinc/25/70/93/572257093.db2.gz IPGGCZWBQGQORS-UBQPBEJKSA-N 1 2 566.654 5.426 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248375209 572258542 /nfs/dbraw/zinc/25/85/42/572258542.db2.gz ALXHJQCNRVTVDH-JXFTZBDYSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248375209 572258543 /nfs/dbraw/zinc/25/85/43/572258543.db2.gz ALXHJQCNRVTVDH-JXFTZBDYSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248375210 572258588 /nfs/dbraw/zinc/25/85/88/572258588.db2.gz ALXHJQCNRVTVDH-NLCLVCPQSA-N 1 2 609.509 7.374 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248375210 572258589 /nfs/dbraw/zinc/25/85/89/572258589.db2.gz ALXHJQCNRVTVDH-NLCLVCPQSA-N 1 2 609.509 7.374 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373354 572282221 /nfs/dbraw/zinc/28/22/21/572282221.db2.gz INUYKDTWZDTVGN-HXLKRRFRSA-N 1 2 572.636 6.596 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373354 572282222 /nfs/dbraw/zinc/28/22/22/572282222.db2.gz INUYKDTWZDTVGN-HXLKRRFRSA-N 1 2 572.636 6.596 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000253374874 572282341 /nfs/dbraw/zinc/28/23/41/572282341.db2.gz NVJWCKGKRXFPBN-XKEBTDTJSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000253374874 572282342 /nfs/dbraw/zinc/28/23/42/572282342.db2.gz NVJWCKGKRXFPBN-XKEBTDTJSA-N 1 2 589.091 7.111 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253376613 572282361 /nfs/dbraw/zinc/28/23/61/572282361.db2.gz UMMQGOHIGAQDJS-BRQNREJHSA-N 1 2 584.672 6.464 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253376613 572282362 /nfs/dbraw/zinc/28/23/62/572282362.db2.gz UMMQGOHIGAQDJS-BRQNREJHSA-N 1 2 584.672 6.464 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C)c1ccccc1 ZINC000253388977 572283102 /nfs/dbraw/zinc/28/31/02/572283102.db2.gz LATVYWRMDADKQR-KNRJGFMHSA-N 1 2 519.686 5.088 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C)c1ccccc1 ZINC000253388977 572283103 /nfs/dbraw/zinc/28/31/03/572283103.db2.gz LATVYWRMDADKQR-KNRJGFMHSA-N 1 2 519.686 5.088 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C)c1ccccc1 ZINC000253388978 572283172 /nfs/dbraw/zinc/28/31/72/572283172.db2.gz LATVYWRMDADKQR-ZCAZLTSLSA-N 1 2 519.686 5.088 50 0 KKAALO CC[C@H](C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C)c1ccccc1 ZINC000253388978 572283174 /nfs/dbraw/zinc/28/31/74/572283174.db2.gz LATVYWRMDADKQR-ZCAZLTSLSA-N 1 2 519.686 5.088 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253487490 572290563 /nfs/dbraw/zinc/29/05/63/572290563.db2.gz LAKIGZOBKWYZKP-ZGFYEYRMSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253487490 572290565 /nfs/dbraw/zinc/29/05/65/572290565.db2.gz LAKIGZOBKWYZKP-ZGFYEYRMSA-N 1 2 572.592 5.733 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253488202 572291449 /nfs/dbraw/zinc/29/14/49/572291449.db2.gz ZMFOJBQXCKGMBF-HXLKRRFRSA-N 1 2 584.628 5.602 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253488202 572291450 /nfs/dbraw/zinc/29/14/50/572291450.db2.gz ZMFOJBQXCKGMBF-HXLKRRFRSA-N 1 2 584.628 5.602 50 0 KKAALO CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253503846 572296251 /nfs/dbraw/zinc/29/62/51/572296251.db2.gz AHKXIQGCXFDYPT-NIMMEDKASA-N 1 2 527.834 7.662 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000247908907 1069845949 /nfs/dbraw/zinc/84/59/49/1069845949.db2.gz JDYLPBHLJDLZSD-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000247908907 1069845980 /nfs/dbraw/zinc/84/59/80/1069845980.db2.gz JDYLPBHLJDLZSD-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO CCOC(=O)c1oc2cccc(OC[C@@H](O)C[N@@H+]3CCn4c5ccc(C)cc5c5c4[C@@H]3CCC5)c2c1C ZINC000023549918 1070895603 /nfs/dbraw/zinc/89/56/03/1070895603.db2.gz GDNBVOSWDOTJHB-RDPSFJRHSA-N 1 2 502.611 5.314 50 0 KKAALO CCOC(=O)c1oc2cccc(OC[C@@H](O)C[N@H+]3CCn4c5ccc(C)cc5c5c4[C@@H]3CCC5)c2c1C ZINC000023549918 1070895616 /nfs/dbraw/zinc/89/56/16/1070895616.db2.gz GDNBVOSWDOTJHB-RDPSFJRHSA-N 1 2 502.611 5.314 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@@H]4CCCO4)c2)OCC[N@H+](Cc2ccoc2)C3)c(Cl)c1 ZINC000055165790 1071180453 /nfs/dbraw/zinc/18/04/53/1071180453.db2.gz IGMVJYTWNGJBHO-FQEVSTJZSA-N 1 2 508.924 5.966 50 0 KKAALO FC(F)(F)c1cnc(-c2cc3c(c(OC[C@@H]4CCCO4)c2)OCC[N@@H+](Cc2ccoc2)C3)c(Cl)c1 ZINC000055165790 1071180458 /nfs/dbraw/zinc/18/04/58/1071180458.db2.gz IGMVJYTWNGJBHO-FQEVSTJZSA-N 1 2 508.924 5.966 50 0 KKAALO COC(=O)C[C@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604418995 1071274646 /nfs/dbraw/zinc/27/46/46/1071274646.db2.gz DKPCNFOJELPULY-GOSISDBHSA-N 1 2 516.381 5.090 50 0 KKAALO COC(=O)C[C@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604418995 1071274652 /nfs/dbraw/zinc/27/46/52/1071274652.db2.gz DKPCNFOJELPULY-GOSISDBHSA-N 1 2 516.381 5.090 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700615 551529105 /nfs/dbraw/zinc/52/91/05/551529105.db2.gz IPPUQCLSUZSDTH-NRFANRHFSA-N 1 2 533.669 6.035 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700615 551529107 /nfs/dbraw/zinc/52/91/07/551529107.db2.gz IPPUQCLSUZSDTH-NRFANRHFSA-N 1 2 533.669 6.035 50 0 KKAALO Cc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[N@@H+]2CCc4ccccc4C2)C3=O)cc1Br ZINC000001066396 551601903 /nfs/dbraw/zinc/60/19/03/551601903.db2.gz RAGJEHYWQRSLBV-MHZLTWQESA-N 1 2 534.479 5.053 50 0 KKAALO Cc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[N@H+]2CCc4ccccc4C2)C3=O)cc1Br ZINC000001066396 551601907 /nfs/dbraw/zinc/60/19/07/551601907.db2.gz RAGJEHYWQRSLBV-MHZLTWQESA-N 1 2 534.479 5.053 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc4nc(SC)sc4c3)c2cc1OC ZINC000001785529 551699924 /nfs/dbraw/zinc/69/99/24/551699924.db2.gz RZGKGTXDRIRYQF-UHFFFAOYSA-N 1 2 597.740 5.992 50 0 biogenic KKAALO CCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(OC)c(OC)c2)N1c1ccc([NH+](CC)CC)cc1 ZINC000002137563 551773818 /nfs/dbraw/zinc/77/38/18/551773818.db2.gz HGUCOOWKCFEBAN-MUUNZHRXSA-N 1 2 502.615 5.452 50 0 KKAALO COc1ccc(Br)cc1[C@@H]1N(c2ccc(C)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCCC2)cc1 ZINC000002177921 551784146 /nfs/dbraw/zinc/78/41/46/551784146.db2.gz XJFBPAMMIOORGI-LJAQVGFWSA-N 1 2 547.497 6.684 50 0 KKAALO Clc1ccc(CSc2nc3ccc(Nc4nc(N5CCCC5)[nH+]c(N5CCCC5)n4)cc3s2)cc1 ZINC000002185546 551786630 /nfs/dbraw/zinc/78/66/30/551786630.db2.gz OTHIYPAZCFAMIS-UHFFFAOYSA-N 1 2 524.119 6.371 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc4ccccc4c3OC)c2cc1OC ZINC000002354368 552100748 /nfs/dbraw/zinc/10/07/48/552100748.db2.gz URFCZQCSGDXJFP-UHFFFAOYSA-N 1 2 538.600 6.274 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)N(c4ccccc4)c4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000002588293 552131640 /nfs/dbraw/zinc/13/16/40/552131640.db2.gz DRLYPESSVMCHSE-UHFFFAOYSA-N 1 2 573.143 6.546 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)N(c4ccccc4)c4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000002588293 552131641 /nfs/dbraw/zinc/13/16/41/552131641.db2.gz DRLYPESSVMCHSE-UHFFFAOYSA-N 1 2 573.143 6.546 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002638501 552141772 /nfs/dbraw/zinc/14/17/72/552141772.db2.gz WMINAWSESHWZQM-LBPRGKRZSA-N 1 2 518.392 5.946 50 0 KKAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)Cc3cc(Br)ccc3OC)cc2)cc1 ZINC000002650897 552146389 /nfs/dbraw/zinc/14/63/89/552146389.db2.gz VCCFLNKHIQZPRU-UHFFFAOYSA-N 1 2 526.431 5.179 50 0 KKAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)Cc3cc(Br)ccc3OC)cc2)cc1 ZINC000002650897 552146392 /nfs/dbraw/zinc/14/63/92/552146392.db2.gz VCCFLNKHIQZPRU-UHFFFAOYSA-N 1 2 526.431 5.179 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2Sc2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000002663328 552150789 /nfs/dbraw/zinc/15/07/89/552150789.db2.gz MRMWRVAIAYKLBE-HXUWFJFHSA-N 1 2 503.697 5.831 50 0 KKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccccc2Sc2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000002663327 552150796 /nfs/dbraw/zinc/15/07/96/552150796.db2.gz MRMWRVAIAYKLBE-FQEVSTJZSA-N 1 2 503.697 5.831 50 0 KKAALO COc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)n2)cc1 ZINC000002726051 552166865 /nfs/dbraw/zinc/16/68/65/552166865.db2.gz YZVPETWXEAOIAU-HNNXBMFYSA-N 1 2 529.091 5.406 50 0 KKAALO FC(F)Oc1cc(Cl)ccc1[C@@H]1C[C@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000002919054 552219195 /nfs/dbraw/zinc/21/91/95/552219195.db2.gz PGRPEQLMKNOXSS-AZUAARDMSA-N 1 2 504.762 7.200 50 0 KKAALO CC[C@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)Nc1ccccc1F ZINC000002969490 552242700 /nfs/dbraw/zinc/24/27/00/552242700.db2.gz QHKBJXDYYVCUNF-VWLOTQADSA-N 1 2 539.640 5.827 50 0 KKAALO Brc1ccc(SCc2nc3sc4c(c3c(Oc3ccc(-n5cc[nH+]c5)cc3)n2)CCCC4)cc1 ZINC000003393529 552379597 /nfs/dbraw/zinc/37/95/97/552379597.db2.gz GJLUTCOQMBJDQH-UHFFFAOYSA-N 1 2 549.519 7.603 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000003661498 552407520 /nfs/dbraw/zinc/40/75/20/552407520.db2.gz RAACNNNKGOABMJ-LQJZCPKCSA-N 1 2 565.689 6.348 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000003661498 552407522 /nfs/dbraw/zinc/40/75/22/552407522.db2.gz RAACNNNKGOABMJ-LQJZCPKCSA-N 1 2 565.689 6.348 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1 ZINC000003670329 552410832 /nfs/dbraw/zinc/41/08/32/552410832.db2.gz MWAAGWWJHZAQSL-MHZLTWQESA-N 1 2 527.452 5.532 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1 ZINC000003670329 552410834 /nfs/dbraw/zinc/41/08/34/552410834.db2.gz MWAAGWWJHZAQSL-MHZLTWQESA-N 1 2 527.452 5.532 50 0 KKAALO Cc1[nH+]c2ccccc2n1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000003876795 552421747 /nfs/dbraw/zinc/42/17/47/552421747.db2.gz HCOVKDWXQCZXOY-QGZVFWFLSA-N 1 2 513.233 6.039 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 ZINC000004122931 552441610 /nfs/dbraw/zinc/44/16/10/552441610.db2.gz ISYVLAFIDKPAIW-UHFFFAOYSA-N 1 2 505.622 6.406 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1 ZINC000004122950 552441658 /nfs/dbraw/zinc/44/16/58/552441658.db2.gz ZWSRTICYKZAGHI-UHFFFAOYSA-N 1 2 516.671 5.489 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3n2)cc1 ZINC000004122947 552441722 /nfs/dbraw/zinc/44/17/22/552441722.db2.gz YKDNFGDJCNFFKG-UHFFFAOYSA-N 1 2 516.671 5.489 50 0 KKAALO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(C)cc4)c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1 ZINC000006166772 552556639 /nfs/dbraw/zinc/55/66/39/552556639.db2.gz OGHQLZFKJUHCHM-UHFFFAOYSA-N 1 2 579.615 8.070 50 0 KKAALO COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1OC ZINC000006166879 552557571 /nfs/dbraw/zinc/55/75/71/552557571.db2.gz CZFGHAHNUFLGHJ-UHFFFAOYSA-N 1 2 611.613 7.443 50 0 KKAALO COc1ccccc1N1CC[NH+](CC(=O)Nc2c3c(nc4ccccc42)N(c2cccc(C)c2)CC3)CC1 ZINC000008442403 553043371 /nfs/dbraw/zinc/04/33/71/553043371.db2.gz PBPFZWAZYULKKB-UHFFFAOYSA-N 1 2 507.638 5.007 50 0 KKAALO CC(C)(C)[C@H]([C@@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000008442457 553043676 /nfs/dbraw/zinc/04/36/76/553043676.db2.gz FCSMPNCJPCLUFF-RMTZWNOUSA-N 1 2 521.069 5.358 50 0 KKAALO COc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000008595866 553089216 /nfs/dbraw/zinc/08/92/16/553089216.db2.gz ZRLLFDAKCZRGPT-UHFFFAOYSA-N 1 2 571.638 5.065 50 0 KKAALO Cc1cc(C)nc(SC[C@@H](O)[N@@H+](Cc2ccccc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695698 553122745 /nfs/dbraw/zinc/12/27/45/553122745.db2.gz LMLHIXBHENYARC-HHHXNRCGSA-N 1 2 533.742 5.414 50 0 KKAALO Cc1cc(C)nc(SC[C@@H](O)[N@H+](Cc2ccccc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695698 553122747 /nfs/dbraw/zinc/12/27/47/553122747.db2.gz LMLHIXBHENYARC-HHHXNRCGSA-N 1 2 533.742 5.414 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407199 553256816 /nfs/dbraw/zinc/25/68/16/553256816.db2.gz NFPIZAOVZOWASG-FQLXRVMXSA-N 1 2 515.723 6.313 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1cccc(C)c1 ZINC000009407199 553256818 /nfs/dbraw/zinc/25/68/18/553256818.db2.gz NFPIZAOVZOWASG-FQLXRVMXSA-N 1 2 515.723 6.313 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000009407201 553256848 /nfs/dbraw/zinc/25/68/48/553256848.db2.gz MTPKVCNIGLTNNJ-VSGBNLITSA-N 1 2 501.696 6.004 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000009407201 553256849 /nfs/dbraw/zinc/25/68/49/553256849.db2.gz MTPKVCNIGLTNNJ-VSGBNLITSA-N 1 2 501.696 6.004 50 0 KKAALO CC[C@@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)NC1CCCCC1 ZINC000009472147 553270159 /nfs/dbraw/zinc/27/01/59/553270159.db2.gz ICHCEOIVUZJJKC-RUZDIDTESA-N 1 2 527.698 5.498 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000009776029 553304760 /nfs/dbraw/zinc/30/47/60/553304760.db2.gz OYVZHEOPFAJCHM-AJQTZOPKSA-N 1 2 539.720 6.341 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000009776029 553304763 /nfs/dbraw/zinc/30/47/63/553304763.db2.gz OYVZHEOPFAJCHM-AJQTZOPKSA-N 1 2 539.720 6.341 50 0 KKAALO COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000009776255 553305409 /nfs/dbraw/zinc/30/54/09/553305409.db2.gz ROKARSMTKHHIHX-KYJUHHDHSA-N 1 2 524.665 5.052 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)[N@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000012040006 553350507 /nfs/dbraw/zinc/35/05/07/553350507.db2.gz DXLQXNLKTVAFQQ-NLFFAJNJSA-N 1 2 525.646 6.265 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)[N@@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000012040006 553350508 /nfs/dbraw/zinc/35/05/08/553350508.db2.gz DXLQXNLKTVAFQQ-NLFFAJNJSA-N 1 2 525.646 6.265 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)[C@@H]3[C@@H](C=C(C)C)C3(C)C)c2cc1OC ZINC000012363883 553359446 /nfs/dbraw/zinc/35/94/46/553359446.db2.gz XYFLARFQYOZJGT-PIKZIKFNSA-N 1 2 504.627 6.037 50 0 KKAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012500118 553382345 /nfs/dbraw/zinc/38/23/45/553382345.db2.gz WLQBDXRBHKEJFF-UHFFFAOYSA-N 1 2 504.059 5.024 50 0 KKAALO COC(=O)c1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000015946035 553544207 /nfs/dbraw/zinc/54/42/07/553544207.db2.gz FWVJSTNKATYHCH-SFHVURJKSA-N 1 2 511.688 5.362 50 0 KKAALO CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1 ZINC000017307268 553593156 /nfs/dbraw/zinc/59/31/56/553593156.db2.gz JNWIAXPWLCHWAH-UHFFFAOYSA-N 1 2 511.648 5.117 50 0 KKAALO C[N@@H+]1CCO[C@@H](CN(Cc2csc(-c3ccccc3F)n2)Cc2csc(-c3ccccc3F)n2)C1 ZINC000069652980 553593416 /nfs/dbraw/zinc/59/34/16/553593416.db2.gz JMZVEVOMTXEXRB-HXUWFJFHSA-N 1 2 512.651 5.545 50 0 KKAALO C[N@H+]1CCO[C@@H](CN(Cc2csc(-c3ccccc3F)n2)Cc2csc(-c3ccccc3F)n2)C1 ZINC000069652980 553593419 /nfs/dbraw/zinc/59/34/19/553593419.db2.gz JMZVEVOMTXEXRB-HXUWFJFHSA-N 1 2 512.651 5.545 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)cc12 ZINC000020138506 553594329 /nfs/dbraw/zinc/59/43/29/553594329.db2.gz IZAPSPWEEURQDM-HDICACEKSA-N 1 2 512.576 6.402 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019791143 553616389 /nfs/dbraw/zinc/61/63/89/553616389.db2.gz WAZDFUVVJORODA-PMACEKPBSA-N 1 2 521.946 5.294 50 0 KKAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@H+](C)CC3)OCO2 ZINC000070707745 553631480 /nfs/dbraw/zinc/63/14/80/553631480.db2.gz MPVUVOBRYCOPDY-NAFZBKDTSA-N 1 2 530.456 5.595 50 0 biogenic KKAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)[N@@H+](C)CC3)OCO2 ZINC000070707745 553631482 /nfs/dbraw/zinc/63/14/82/553631482.db2.gz MPVUVOBRYCOPDY-NAFZBKDTSA-N 1 2 530.456 5.595 50 0 biogenic KKAALO O=C(Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2ccc(F)cc2)on1 ZINC000020464683 553656868 /nfs/dbraw/zinc/65/68/68/553656868.db2.gz VJQNKOYJIAFFLM-UHFFFAOYSA-N 1 2 524.552 5.437 50 0 KKAALO CC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Sc2ccccc21)c1cccc(C)c1 ZINC000020726392 553690327 /nfs/dbraw/zinc/69/03/27/553690327.db2.gz WWYDGRFXAYFDEV-DIBXZPPDSA-N 1 2 520.098 6.161 50 0 KKAALO CC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Sc2ccccc21)c1cccc(C)c1 ZINC000020726392 553690329 /nfs/dbraw/zinc/69/03/29/553690329.db2.gz WWYDGRFXAYFDEV-DIBXZPPDSA-N 1 2 520.098 6.161 50 0 KKAALO C[C@@H]1CC(C)(C)NC(=S)N1CCCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020107477 553690609 /nfs/dbraw/zinc/69/06/09/553690609.db2.gz KRLZEYZJEITFQG-RLWLMLJZSA-N 1 2 513.151 5.101 50 0 KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(Cl)c3)oc21 ZINC000020730079 553691524 /nfs/dbraw/zinc/69/15/24/553691524.db2.gz AXBUAJQMNBQKPA-LJQANCHMSA-N 1 2 502.080 5.886 50 0 KKAALO COC(=O)c1sc2nc(C[NH2+]Cc3ccccc3Cl)nc(NCc3ccccc3Cl)c2c1C ZINC000089567523 553694156 /nfs/dbraw/zinc/69/41/56/553694156.db2.gz YFYALVMJMMVALK-UHFFFAOYSA-N 1 2 501.439 5.995 50 0 KKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 ZINC000021158816 553708148 /nfs/dbraw/zinc/70/81/48/553708148.db2.gz QBXUCHZTIJTYOI-HXUWFJFHSA-N 1 2 514.601 5.089 50 0 KKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)c1 ZINC000021162582 553708655 /nfs/dbraw/zinc/70/86/55/553708655.db2.gz QLYMSLDXXOFZEV-UHFFFAOYSA-N 1 2 501.074 5.930 50 0 KKAALO O=C(NCc1ccccc1Br)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162260 553708692 /nfs/dbraw/zinc/70/86/92/553708692.db2.gz OMHLOQOWZHPFRZ-UHFFFAOYSA-N 1 2 521.434 5.519 50 0 KKAALO CCOc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000021548902 553712241 /nfs/dbraw/zinc/71/22/41/553712241.db2.gz PKIOEZXPHSKROH-WJOKGBTCSA-N 1 2 511.629 7.197 50 0 KKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000021795792 553716794 /nfs/dbraw/zinc/71/67/94/553716794.db2.gz NMJZYALGIVEMHM-UHFFFAOYSA-N 1 2 502.438 5.082 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)[C@@H](C)c3ccccc3)c3ccccc32)cc1 ZINC000096278990 553735810 /nfs/dbraw/zinc/73/58/10/553735810.db2.gz WZYFOMWVGWMJKS-QCDSWUKFSA-N 1 2 525.693 5.424 50 0 KKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096288324 553739519 /nfs/dbraw/zinc/73/95/19/553739519.db2.gz UJZCGLJLPQHYGV-UHFFFAOYSA-N 1 2 515.082 6.591 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000096288334 553739786 /nfs/dbraw/zinc/73/97/86/553739786.db2.gz CBRHAJKYRSSDIJ-UHFFFAOYSA-N 1 2 527.093 6.650 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000096288341 553739815 /nfs/dbraw/zinc/73/98/15/553739815.db2.gz NQOQXFBNECGQFL-UHFFFAOYSA-N 1 2 524.709 6.374 50 0 KKAALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096289561 553741694 /nfs/dbraw/zinc/74/16/94/553741694.db2.gz AXPWZAKBNLHKFR-UHFFFAOYSA-N 1 2 506.675 6.327 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000096289770 553741879 /nfs/dbraw/zinc/74/18/79/553741879.db2.gz YHTRFTHEWIDUMH-UHFFFAOYSA-N 1 2 522.674 6.087 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)c1 ZINC000096292440 553746555 /nfs/dbraw/zinc/74/65/55/553746555.db2.gz YDNROYNOGAIIFP-UHFFFAOYSA-N 1 2 530.672 6.333 50 0 KKAALO O=C(COc1ccccc1)OCC[NH+]1CCN([C@@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1 ZINC000096316536 553749515 /nfs/dbraw/zinc/74/95/15/553749515.db2.gz UMEUVBACWNKQTN-RUZDIDTESA-N 1 2 509.071 5.328 50 0 KKAALO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022790725 553750747 /nfs/dbraw/zinc/75/07/47/553750747.db2.gz NKKQQYDGUORKPA-UHFFFAOYSA-N 1 2 562.508 5.896 50 0 KKAALO Fc1ccc(SCCN2CC[NH+]([C@@H]3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)cc1 ZINC000096568858 553755873 /nfs/dbraw/zinc/75/58/73/553755873.db2.gz ARVDREFVZCWDFV-XMMPIXPASA-N 1 2 519.538 7.291 50 0 KKAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000022852772 553761522 /nfs/dbraw/zinc/76/15/22/553761522.db2.gz OWVPPXBOKMVXOS-NDEPHWFRSA-N 1 2 555.704 5.319 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852768 553761528 /nfs/dbraw/zinc/76/15/28/553761528.db2.gz AWFFFWXEDQYTNV-AREMUKBSSA-N 1 2 574.548 6.064 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153715 553770645 /nfs/dbraw/zinc/77/06/45/553770645.db2.gz WXXNUMXRZLYCAE-UHFFFAOYSA-N 1 2 524.642 5.966 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153715 553770648 /nfs/dbraw/zinc/77/06/48/553770648.db2.gz WXXNUMXRZLYCAE-UHFFFAOYSA-N 1 2 524.642 5.966 50 0 KKAALO O=C(Nc1cccc(F)c1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023431468 553775629 /nfs/dbraw/zinc/77/56/29/553775629.db2.gz JWEIFZGZFOQFIT-RUZDIDTESA-N 1 2 503.952 5.865 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023432799 553775925 /nfs/dbraw/zinc/77/59/25/553775925.db2.gz WIHDUFHUIJHSKC-MHZLTWQESA-N 1 2 529.464 5.483 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023433932 553776191 /nfs/dbraw/zinc/77/61/91/553776191.db2.gz LCUYQNGOSFOILI-MHZLTWQESA-N 1 2 529.464 5.483 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023434742 553776529 /nfs/dbraw/zinc/77/65/29/553776529.db2.gz LPCCPBXLPDQVQK-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO O=C(c1ccc(Cl)nc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023436995 553777019 /nfs/dbraw/zinc/77/70/19/553777019.db2.gz UYZKYADLQCGHPS-QHCPKHFHSA-N 1 2 506.380 5.383 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023436671 553777068 /nfs/dbraw/zinc/77/70/68/553777068.db2.gz CQYGUCVLJAAVLZ-AREMUKBSSA-N 1 2 515.988 5.734 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023436673 553777080 /nfs/dbraw/zinc/77/70/80/553777080.db2.gz CQYGUCVLJAAVLZ-SANMLTNESA-N 1 2 515.988 5.734 50 0 KKAALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)nn1C ZINC000023437804 553777397 /nfs/dbraw/zinc/77/73/97/553777397.db2.gz KFQPOYXCUJIGHM-XMMPIXPASA-N 1 2 520.983 5.117 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)OCc2ccc(C)cc2)c1 ZINC000023440358 553778211 /nfs/dbraw/zinc/77/82/11/553778211.db2.gz DBXYMONPECATMY-GDLZYMKVSA-N 1 2 519.642 5.128 50 0 KKAALO O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440135 553778296 /nfs/dbraw/zinc/77/82/96/553778296.db2.gz MKSRQVRGDILRGA-RUZDIDTESA-N 1 2 506.927 5.612 50 0 KKAALO O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440138 553778306 /nfs/dbraw/zinc/77/83/06/553778306.db2.gz MKSRQVRGDILRGA-VWLOTQADSA-N 1 2 506.927 5.612 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000023440654 553778523 /nfs/dbraw/zinc/77/85/23/553778523.db2.gz IHNMLRJYOCORMY-AREMUKBSSA-N 1 2 513.465 6.026 50 0 KKAALO O=C(c1ccccc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023441953 553778832 /nfs/dbraw/zinc/77/88/32/553778832.db2.gz OLHGNHHNKVLKOO-VWLOTQADSA-N 1 2 520.954 6.214 50 0 KKAALO CCOC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C)cc3)c3cccc(OC)c3)CC2)c1 ZINC000023443134 553779386 /nfs/dbraw/zinc/77/93/86/553779386.db2.gz YNCGQJNXRCJWER-GDLZYMKVSA-N 1 2 531.653 5.288 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c2ccc(Cl)cc2)c1 ZINC000023445107 553779657 /nfs/dbraw/zinc/77/96/57/553779657.db2.gz MAOLPOSTTXCYBE-NDEPHWFRSA-N 1 2 525.045 5.082 50 0 KKAALO CCCc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000023446639 553780558 /nfs/dbraw/zinc/78/05/58/553780558.db2.gz HOLPJCSSODGWDZ-MUUNZHRXSA-N 1 2 514.638 5.030 50 0 KKAALO CCCc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000023446637 553780626 /nfs/dbraw/zinc/78/06/26/553780626.db2.gz HOLPJCSSODGWDZ-NDEPHWFRSA-N 1 2 514.638 5.030 50 0 KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc(Cl)cc4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948014 553790508 /nfs/dbraw/zinc/79/05/08/553790508.db2.gz SABZPHBMHGDYJS-UHFFFAOYSA-N 1 2 548.912 6.838 50 0 KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)s1 ZINC000097948336 553793231 /nfs/dbraw/zinc/79/32/31/553793231.db2.gz VKVLAYZXZJDPOF-UHFFFAOYSA-N 1 2 564.505 5.975 50 0 KKAALO COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]3)cc1 ZINC000025575386 553810374 /nfs/dbraw/zinc/81/03/74/553810374.db2.gz WRQKKHKPDLVBNS-RPWUZVMVSA-N 1 2 505.347 5.401 50 0 KKAALO C[C@@H](NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2)c1ccc(Br)cc1 ZINC000025765749 553813332 /nfs/dbraw/zinc/81/33/32/553813332.db2.gz FQMOMISMRYCOMI-LJQANCHMSA-N 1 2 500.440 6.047 50 0 KKAALO C[C@@H](NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2)c1ccc(Br)cc1 ZINC000025765749 553813334 /nfs/dbraw/zinc/81/33/34/553813334.db2.gz FQMOMISMRYCOMI-LJQANCHMSA-N 1 2 500.440 6.047 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)CSc4[nH+]cnc5c4cnn5Cc4ccccc4)cc3)sc2c1 ZINC000097954896 553826445 /nfs/dbraw/zinc/82/64/45/553826445.db2.gz HSYSXJIZXOFSJG-UHFFFAOYSA-N 1 2 522.659 6.191 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000027527834 553830929 /nfs/dbraw/zinc/83/09/29/553830929.db2.gz ZJUHOERWGXSLGP-VQTJNVASSA-N 1 2 503.956 5.155 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000027527835 553831011 /nfs/dbraw/zinc/83/10/11/553831011.db2.gz ZJUHOERWGXSLGP-UXHICEINSA-N 1 2 503.956 5.155 50 0 KKAALO COc1cc(Br)c(S(=O)(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1OC ZINC000097955832 553834155 /nfs/dbraw/zinc/83/41/55/553834155.db2.gz RMUQWHFLOPMHFY-UHFFFAOYSA-N 1 2 633.517 5.441 50 0 KKAALO CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c2)C(=O)C[C@H]1c1ccccc1C ZINC000097956197 553836688 /nfs/dbraw/zinc/83/66/88/553836688.db2.gz XCUMFAQSQZMSHX-PJMDTWBYSA-N 1 2 591.752 5.819 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956317 553837699 /nfs/dbraw/zinc/83/76/99/553837699.db2.gz MDYAFBJAZPYBLT-ONUIUJJFSA-N 1 2 566.510 6.188 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3C(F)(F)F)C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000097956337 553838019 /nfs/dbraw/zinc/83/80/19/553838019.db2.gz HBPRGHLNCRMDPG-QJOMJCCJSA-N 1 2 552.578 5.299 50 0 KKAALO O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000097956385 553838541 /nfs/dbraw/zinc/83/85/41/553838541.db2.gz SHNKTWPBNZGOKK-ONUIUJJFSA-N 1 2 566.510 6.188 50 0 KKAALO CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC[NH+]2CCOCC2)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000029128664 553844297 /nfs/dbraw/zinc/84/42/97/553844297.db2.gz NMFHJNAPXOMSRX-PUPDPRJKSA-N 1 2 748.914 6.233 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000029749405 553851892 /nfs/dbraw/zinc/85/18/92/553851892.db2.gz MMPOGZAXASYOCO-KDXMTYKHSA-N 1 2 557.075 5.025 50 0 KKAALO COc1ccc(C[NH+]2CCN(c3cc(C)nc4c(-c5ccc(F)cc5)c(C(F)(F)F)nn43)CC2)cc1F ZINC000032929402 553876506 /nfs/dbraw/zinc/87/65/06/553876506.db2.gz SVGJWJIEPKMRBV-UHFFFAOYSA-N 1 2 517.502 5.333 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000033355103 553933129 /nfs/dbraw/zinc/93/31/29/553933129.db2.gz LURRKJZWONROKU-NSOVKSMOSA-N 1 2 532.065 5.026 50 0 KKAALO Cc1ccccc1CSC1=[NH+][C@H](c2cccc(Br)c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc(Br)c2)N1 ZINC000033357607 553949311 /nfs/dbraw/zinc/94/93/11/553949311.db2.gz ZGAYXYKGKIICMC-FGZHOGPDSA-N 1 2 642.373 6.388 50 0 KKAALO O=C(Nc1ccc2c(c1)CCC2)c1coc(CN2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)n1 ZINC000034678090 553984016 /nfs/dbraw/zinc/98/40/16/553984016.db2.gz YPSOSDCMIBHQPT-UHFFFAOYSA-N 1 2 508.622 5.526 50 0 KKAALO Cc1ccc(S(=O)(=O)c2ccc(N[NH2+]C=C3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)c4ccccc43)cc2)cc1 ZINC000097980574 553989657 /nfs/dbraw/zinc/98/96/57/553989657.db2.gz MGMBBHUAVSRPOD-OVVQPSECSA-N 1 2 577.584 5.991 50 0 KKAALO O=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097980597 553989911 /nfs/dbraw/zinc/98/99/11/553989911.db2.gz GBSRJMDNAIKHHE-VMPITWQZSA-N 1 2 530.477 5.265 50 0 KKAALO COC(=O)C1CC[NH+](CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000097981482 553994526 /nfs/dbraw/zinc/99/45/26/553994526.db2.gz JIOMKYCHPCDJIQ-XWDKDLCRSA-N 1 2 540.491 6.001 50 0 KKAALO Cc1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000034787518 554004879 /nfs/dbraw/zinc/00/48/79/554004879.db2.gz POWXQBDPWFETJT-MHZLTWQESA-N 1 2 508.087 5.032 50 0 KKAALO Cc1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccc(Cl)cc3)CC2)cc1 ZINC000034787518 554004883 /nfs/dbraw/zinc/00/48/83/554004883.db2.gz POWXQBDPWFETJT-MHZLTWQESA-N 1 2 508.087 5.032 50 0 KKAALO Cc1ccccc1C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000034787560 554004943 /nfs/dbraw/zinc/00/49/43/554004943.db2.gz KWCIQFRBYBICMW-MHZLTWQESA-N 1 2 508.087 5.032 50 0 KKAALO Cc1ccccc1C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000034787560 554004947 /nfs/dbraw/zinc/00/49/47/554004947.db2.gz KWCIQFRBYBICMW-MHZLTWQESA-N 1 2 508.087 5.032 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034788892 554006402 /nfs/dbraw/zinc/00/64/02/554006402.db2.gz SZWBIFOFZWIEDQ-SANMLTNESA-N 1 2 527.065 5.255 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034788892 554006406 /nfs/dbraw/zinc/00/64/06/554006406.db2.gz SZWBIFOFZWIEDQ-SANMLTNESA-N 1 2 527.065 5.255 50 0 KKAALO CCc1ccc(NC(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788922 554006741 /nfs/dbraw/zinc/00/67/41/554006741.db2.gz LHWKMBZYLYKCAV-MUUNZHRXSA-N 1 2 520.674 5.164 50 0 KKAALO CCc1ccc(NC(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 ZINC000034788922 554006743 /nfs/dbraw/zinc/00/67/43/554006743.db2.gz LHWKMBZYLYKCAV-MUUNZHRXSA-N 1 2 520.674 5.164 50 0 KKAALO O=C(c1ccccc1)[C@@H]1CN(Nc2ccccc2)C(c2ccccc2)=C(C[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000034807386 554009376 /nfs/dbraw/zinc/00/93/76/554009376.db2.gz ADWLHQQAIUTLHF-CZNDPXEESA-N 1 2 529.684 6.356 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000034829963 554013513 /nfs/dbraw/zinc/01/35/13/554013513.db2.gz IOAPQNKGSXJJIU-QYBDOPJKSA-N 1 2 527.065 5.253 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000034829963 554013507 /nfs/dbraw/zinc/01/35/07/554013507.db2.gz IOAPQNKGSXJJIU-QYBDOPJKSA-N 1 2 527.065 5.253 50 0 KKAALO O=C(c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034833740 554018239 /nfs/dbraw/zinc/01/82/39/554018239.db2.gz ZKXVSFIFXQIZMA-UHFFFAOYSA-N 1 2 508.025 5.675 50 0 KKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCCN(S(=O)(=O)c3cccc4ccccc43)CC2)cc1 ZINC000034870030 554022284 /nfs/dbraw/zinc/02/22/84/554022284.db2.gz LUEZLLJLOVZSQS-UHFFFAOYSA-N 1 2 500.668 5.047 50 0 KKAALO O=C(C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000034906514 554027789 /nfs/dbraw/zinc/02/77/89/554027789.db2.gz TUNJSTFUHMYUEG-UHFFFAOYSA-N 1 2 503.666 5.321 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)NCC3CCCCC3)CC2)c2ccc(Cl)cc2)cc1 ZINC000034915611 554029884 /nfs/dbraw/zinc/02/98/84/554029884.db2.gz IECOMCPQDUREMP-HHHXNRCGSA-N 1 2 528.093 5.292 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+]([C@@H]3c4cccc5cccc(c45)[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000097999370 554042595 /nfs/dbraw/zinc/04/25/95/554042595.db2.gz KVVMHQBSBJWTNA-FQLXRVMXSA-N 1 2 562.091 5.034 50 0 KKAALO O=C1N(CN2CCC(Cc3ccccc3)CC2)c2ccccc2C12OCC1(CO2)COC2(OC1)c1ccccc1N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O ZINC000098005213 554057761 /nfs/dbraw/zinc/05/77/61/554057761.db2.gz AKNKOWGUBSYEMK-UHFFFAOYSA-N 1 2 768.955 6.290 50 0 KKAALO COc1c(I)cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1I ZINC000098009000 554068542 /nfs/dbraw/zinc/06/85/42/554068542.db2.gz AWBQZHMCSVJMTD-XMMPIXPASA-N 1 2 690.323 6.799 50 0 KKAALO CCCCCCNC(=O)c1csc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(C)cc2)n1 ZINC000035807779 554076547 /nfs/dbraw/zinc/07/65/47/554076547.db2.gz CIHWSAZQZNLPEB-UHFFFAOYSA-N 1 2 509.716 6.024 50 0 KKAALO CCCCCCNC(=O)c1csc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(C)cc2)n1 ZINC000035807779 554076549 /nfs/dbraw/zinc/07/65/49/554076549.db2.gz CIHWSAZQZNLPEB-UHFFFAOYSA-N 1 2 509.716 6.024 50 0 KKAALO CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC2)n1)CC[N@H+](CC)C3 ZINC000035868020 554084982 /nfs/dbraw/zinc/08/49/82/554084982.db2.gz FILBXNJTDVNLGY-UHFFFAOYSA-N 1 2 517.621 5.003 50 0 KKAALO CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC2)n1)CC[N@@H+](CC)C3 ZINC000035868020 554084984 /nfs/dbraw/zinc/08/49/84/554084984.db2.gz FILBXNJTDVNLGY-UHFFFAOYSA-N 1 2 517.621 5.003 50 0 KKAALO CCn1cc([C@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872138 554086498 /nfs/dbraw/zinc/08/64/98/554086498.db2.gz DIHCPOVWZIDHGS-HHHXNRCGSA-N 1 2 509.650 5.565 50 0 KKAALO CCn1cc([C@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cccc(C)c2)c2ccccc21 ZINC000035872467 554087114 /nfs/dbraw/zinc/08/71/14/554087114.db2.gz NEVDNPAWWJTGBQ-HHHXNRCGSA-N 1 2 509.650 5.565 50 0 KKAALO Cc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035888199 554089366 /nfs/dbraw/zinc/08/93/66/554089366.db2.gz POBJTVRQWSWYOO-UHFFFAOYSA-N 1 2 507.059 5.002 50 0 KKAALO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccc(C)cc3)c[nH]c21 ZINC000035888878 554089707 /nfs/dbraw/zinc/08/97/07/554089707.db2.gz BDEWWBFNHLOQKN-MHZLTWQESA-N 1 2 509.650 5.634 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000035891286 554090356 /nfs/dbraw/zinc/09/03/56/554090356.db2.gz GFVXOTHJBOOOEL-UHFFFAOYSA-N 1 2 518.605 5.414 50 0 KKAALO CCCn1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2c1cccc2OCc1ccccc1F ZINC000035908444 554092898 /nfs/dbraw/zinc/09/28/98/554092898.db2.gz FIALMTDPXUBZQW-FMIVXFBMSA-N 1 2 511.641 6.241 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)[nH+]1 ZINC000098014999 554094890 /nfs/dbraw/zinc/09/48/90/554094890.db2.gz AYCZGBXDMFJWSU-UHFFFAOYSA-N 1 2 542.684 5.122 50 0 KKAALO CCc1cc(N(C)CCc2ccc(OC)c(OC)c2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)[nH+]1 ZINC000098015012 554094933 /nfs/dbraw/zinc/09/49/33/554094933.db2.gz QZMLHYSKZBMSFR-UHFFFAOYSA-N 1 2 557.720 5.352 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)[nH+]1 ZINC000098015052 554095177 /nfs/dbraw/zinc/09/51/77/554095177.db2.gz MRYWKXWANKLORM-UHFFFAOYSA-N 1 2 542.684 5.122 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)o2)[nH+]1 ZINC000098015146 554096234 /nfs/dbraw/zinc/09/62/34/554096234.db2.gz FACVGAJMFFSUSJ-UHFFFAOYSA-N 1 2 548.112 5.923 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)[nH+]1 ZINC000098015208 554096846 /nfs/dbraw/zinc/09/68/46/554096846.db2.gz XVIMWHSERFHXIP-VWLOTQADSA-N 1 2 571.669 5.332 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)[nH+]1 ZINC000098015230 554097148 /nfs/dbraw/zinc/09/71/48/554097148.db2.gz NMQKZXAFIZUCGO-UHFFFAOYSA-N 1 2 582.652 5.383 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)[nH+]1 ZINC000098015226 554097191 /nfs/dbraw/zinc/09/71/91/554097191.db2.gz FAJJHMJOLRLCDQ-UHFFFAOYSA-N 1 2 578.664 5.748 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)c1ccccc1F ZINC000035925741 554098116 /nfs/dbraw/zinc/09/81/16/554098116.db2.gz KDNRBSLTFOTLPV-UHFFFAOYSA-N 1 2 504.556 5.510 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)c1ccccc1F ZINC000035925741 554098120 /nfs/dbraw/zinc/09/81/20/554098120.db2.gz KDNRBSLTFOTLPV-UHFFFAOYSA-N 1 2 504.556 5.510 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)c1cccc(Cl)c1 ZINC000035925745 554098137 /nfs/dbraw/zinc/09/81/37/554098137.db2.gz YOJUUQZSVGNYMQ-UHFFFAOYSA-N 1 2 521.011 6.025 50 0 KKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)c1cccc(Cl)c1 ZINC000035925745 554098140 /nfs/dbraw/zinc/09/81/40/554098140.db2.gz YOJUUQZSVGNYMQ-UHFFFAOYSA-N 1 2 521.011 6.025 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCCc3ccccn3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000098015411 554099163 /nfs/dbraw/zinc/09/91/63/554099163.db2.gz AWMIZWGDZVVJPG-UHFFFAOYSA-N 1 2 573.166 5.733 50 0 KKAALO O=C(NCc1cccnc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019875 554114958 /nfs/dbraw/zinc/11/49/58/554114958.db2.gz PYGXDPWLQXJQFX-UHFFFAOYSA-N 1 2 550.703 6.832 50 0 KKAALO O=C(NCc1cccnc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019875 554114960 /nfs/dbraw/zinc/11/49/60/554114960.db2.gz PYGXDPWLQXJQFX-UHFFFAOYSA-N 1 2 550.703 6.832 50 0 KKAALO O=C(NCc1ccc2c(c1)OCO2)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000098019872 554115052 /nfs/dbraw/zinc/11/50/52/554115052.db2.gz MEPAYQGCAYXHAZ-UHFFFAOYSA-N 1 2 610.179 7.680 50 0 KKAALO O=C(NCc1ccc2c(c1)OCO2)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000098019872 554115054 /nfs/dbraw/zinc/11/50/54/554115054.db2.gz MEPAYQGCAYXHAZ-UHFFFAOYSA-N 1 2 610.179 7.680 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019874 554115060 /nfs/dbraw/zinc/11/50/60/554115060.db2.gz URRHFEHLASPOOY-UHFFFAOYSA-N 1 2 550.703 6.832 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019874 554115061 /nfs/dbraw/zinc/11/50/61/554115061.db2.gz URRHFEHLASPOOY-UHFFFAOYSA-N 1 2 550.703 6.832 50 0 KKAALO COc1cc(OC)cc([C@H](CC(=O)NCCC(c2ccccc2)c2ccccc2)c2c[nH+]c3ccc(Cl)cn32)c1 ZINC000098019964 554115551 /nfs/dbraw/zinc/11/55/51/554115551.db2.gz JPAIPONTAAFKNT-PMERELPUSA-N 1 2 554.090 6.865 50 0 KKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cc(OC)ccc4OC)CC3)c3cc(Br)ccc3n2)cc1 ZINC000098042725 554121726 /nfs/dbraw/zinc/12/17/26/554121726.db2.gz UJQBYVULUYKIHN-UHFFFAOYSA-N 1 2 576.491 5.648 50 0 KKAALO CC(C)(C)c1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000098042721 554121777 /nfs/dbraw/zinc/12/17/77/554121777.db2.gz CINDWIFCSVYXOD-UHFFFAOYSA-N 1 2 548.550 6.981 50 0 KKAALO CCc1cc(N(C)CCc2ccc(OC)c(OC)c2)nc(SCc2ccc(C(=O)NCC3CC3)cc2)[nH+]1 ZINC000036028383 554141534 /nfs/dbraw/zinc/14/15/34/554141534.db2.gz QARYXRPIPFGAOH-UHFFFAOYSA-N 1 2 520.699 5.167 50 0 KKAALO CCc1cc(N(C)CCc2ccc(OC)c(OC)c2)nc(SCc2ccc(C(=O)N(C)CC)cc2)[nH+]1 ZINC000036028385 554141855 /nfs/dbraw/zinc/14/18/55/554141855.db2.gz NTBCSBNWQNIPCO-UHFFFAOYSA-N 1 2 508.688 5.119 50 0 KKAALO CCNC(=O)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(CC)[nH+]2)cc1 ZINC000036028445 554141907 /nfs/dbraw/zinc/14/19/07/554141907.db2.gz VYGLXFALPTXDDH-UHFFFAOYSA-N 1 2 529.632 5.426 50 0 KKAALO CCNC(=O)c1cccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)c(C)[nH+]2)c1 ZINC000036064118 554162892 /nfs/dbraw/zinc/16/28/92/554162892.db2.gz OZEIRXYCMHVWNI-UHFFFAOYSA-N 1 2 529.632 5.481 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3cc(C)ccc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073438 554171697 /nfs/dbraw/zinc/17/16/97/554171697.db2.gz AIPNSURLKHRODG-UKILVPOCSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3cc(C)ccc3C)[C@@H](C)c3ccccc3)n2)C1 ZINC000036073438 554171700 /nfs/dbraw/zinc/17/17/00/554171700.db2.gz AIPNSURLKHRODG-UKILVPOCSA-N 1 2 503.643 5.470 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1)c1ccccc1 ZINC000036083143 554174951 /nfs/dbraw/zinc/17/49/51/554174951.db2.gz FORUNBKXEAGUSI-RTWAWAEBSA-N 1 2 507.556 6.948 50 0 KKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1)c1ccccc1 ZINC000036083143 554174953 /nfs/dbraw/zinc/17/49/53/554174953.db2.gz FORUNBKXEAGUSI-RTWAWAEBSA-N 1 2 507.556 6.948 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1)c1ccccc1 ZINC000036083142 554174992 /nfs/dbraw/zinc/17/49/92/554174992.db2.gz FORUNBKXEAGUSI-SFTDATJTSA-N 1 2 507.556 6.948 50 0 KKAALO C[C@H](NC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1)c1ccccc1 ZINC000036083142 554174995 /nfs/dbraw/zinc/17/49/95/554174995.db2.gz FORUNBKXEAGUSI-SFTDATJTSA-N 1 2 507.556 6.948 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccco3)C[C@@H]3CCCO3)o2)c2ccc(OC)cc2)cc1 ZINC000036145501 554197774 /nfs/dbraw/zinc/19/77/74/554197774.db2.gz XFYICYONOZARIV-MHZLTWQESA-N 1 2 503.595 5.355 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccco3)C[C@@H]3CCCO3)o2)c2ccc(OC)cc2)cc1 ZINC000036145501 554197778 /nfs/dbraw/zinc/19/77/78/554197778.db2.gz XFYICYONOZARIV-MHZLTWQESA-N 1 2 503.595 5.355 50 0 KKAALO Cc1ccc(-c2csc3[nH]c(C[N@@H+](Cc4ccccc4)C[C@H](O)COC(C)(C)C)nc(=O)c23)cc1C ZINC000036205289 554201071 /nfs/dbraw/zinc/20/10/71/554201071.db2.gz IZAVUFIHELYDMJ-QHCPKHFHSA-N 1 2 505.684 5.447 50 0 KKAALO Cc1ccc(-c2csc3[nH]c(C[N@H+](Cc4ccccc4)C[C@H](O)COC(C)(C)C)nc(=O)c23)cc1C ZINC000036205289 554201075 /nfs/dbraw/zinc/20/10/75/554201075.db2.gz IZAVUFIHELYDMJ-QHCPKHFHSA-N 1 2 505.684 5.447 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000036207608 554202628 /nfs/dbraw/zinc/20/26/28/554202628.db2.gz KATGLHDIUZUEGV-DEOSSOPVSA-N 1 2 511.647 5.402 50 0 KKAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000036207608 554202631 /nfs/dbraw/zinc/20/26/31/554202631.db2.gz KATGLHDIUZUEGV-DEOSSOPVSA-N 1 2 511.647 5.402 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000036207607 554202718 /nfs/dbraw/zinc/20/27/18/554202718.db2.gz KATGLHDIUZUEGV-XMMPIXPASA-N 1 2 511.647 5.402 50 0 KKAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000036207607 554202721 /nfs/dbraw/zinc/20/27/21/554202721.db2.gz KATGLHDIUZUEGV-XMMPIXPASA-N 1 2 511.647 5.402 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(Cc2ccccc2)c1C[NH+]1CCC(C(=O)OCC)(c2ccccc2)CC1 ZINC000100086190 554209032 /nfs/dbraw/zinc/20/90/32/554209032.db2.gz UWABYXYNBBMMJU-UHFFFAOYSA-N 1 2 619.556 6.431 50 0 KKAALO COc1ccccc1Oc1c(C[N@H+](Cc2ccco2)C[C@H](O)COC(C)C)c(C)nn1-c1ccccc1 ZINC000036304384 554214360 /nfs/dbraw/zinc/21/43/60/554214360.db2.gz DHUGPVUCPWEFNY-DEOSSOPVSA-N 1 2 505.615 5.363 50 0 KKAALO COc1ccccc1Oc1c(C[N@@H+](Cc2ccco2)C[C@H](O)COC(C)C)c(C)nn1-c1ccccc1 ZINC000036304384 554214357 /nfs/dbraw/zinc/21/43/57/554214357.db2.gz DHUGPVUCPWEFNY-DEOSSOPVSA-N 1 2 505.615 5.363 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399698 554241564 /nfs/dbraw/zinc/24/15/64/554241564.db2.gz ILOCYRVHACXHGG-UHFFFAOYSA-N 1 2 521.473 6.481 50 0 KKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(Cl)cc3)nc2s1 ZINC000037399710 554241689 /nfs/dbraw/zinc/24/16/89/554241689.db2.gz AWGBQIODLTZSAX-UHFFFAOYSA-N 1 2 518.992 6.001 50 0 KKAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000038139348 554260119 /nfs/dbraw/zinc/26/01/19/554260119.db2.gz ZTXXEMQWRAJTGQ-UHFFFAOYSA-N 1 2 557.739 5.562 50 0 KKAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000038145491 554267352 /nfs/dbraw/zinc/26/73/52/554267352.db2.gz WNAGXAOLJVWSGP-UHFFFAOYSA-N 1 2 584.742 5.619 50 0 KKAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000038145491 554267354 /nfs/dbraw/zinc/26/73/54/554267354.db2.gz WNAGXAOLJVWSGP-UHFFFAOYSA-N 1 2 584.742 5.619 50 0 KKAALO CCOC(=O)C=C(NC(=O)Nc1ccc(Cl)cc1Cl)[NH2+]N(C)c1ncc(C(F)(F)F)cc1Cl ZINC000100333473 554316160 /nfs/dbraw/zinc/31/61/60/554316160.db2.gz HXKDPAQVHOEUNL-OVCLIPMQSA-N 1 2 526.730 5.228 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(-c3ccccc3)o1)C[N@@H+](Cc1ccccc1)CC2 ZINC000053391845 554348687 /nfs/dbraw/zinc/34/86/87/554348687.db2.gz KFKWLYAJWSANGH-GOSISDBHSA-N 1 2 548.690 5.652 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(-c3ccccc3)o1)C[N@H+](Cc1ccccc1)CC2 ZINC000053391845 554348691 /nfs/dbraw/zinc/34/86/91/554348691.db2.gz KFKWLYAJWSANGH-GOSISDBHSA-N 1 2 548.690 5.652 50 0 KKAALO CC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccc(C)cc2)C[C@@H]1C ZINC000054672183 554349825 /nfs/dbraw/zinc/34/98/25/554349825.db2.gz PEDMVVUASKUULA-VVFBEHOQSA-N 1 2 510.682 5.345 50 0 KKAALO CCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100799957 554474533 /nfs/dbraw/zinc/47/45/33/554474533.db2.gz ZTAMFMMZHULSBR-YTMVLYRLSA-N 1 2 518.057 5.168 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000100857614 554494024 /nfs/dbraw/zinc/49/40/24/554494024.db2.gz KJMJZULSXYHGRT-XJYHXZFBSA-N 1 2 526.592 5.535 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000100857614 554494028 /nfs/dbraw/zinc/49/40/28/554494028.db2.gz KJMJZULSXYHGRT-XJYHXZFBSA-N 1 2 526.592 5.535 50 0 KKAALO C[C@@H]1CCc2c(sc3ncnc(N4CC[NH+](CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)CC4)c32)C1 ZINC000062656770 554507706 /nfs/dbraw/zinc/50/77/06/554507706.db2.gz GNPHVPRMFTZOLA-CQSZACIVSA-N 1 2 524.012 5.249 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000101010788 554557869 /nfs/dbraw/zinc/55/78/69/554557869.db2.gz SHCSVYYJZTYLOU-MHZLTWQESA-N 1 2 538.044 5.243 50 0 KKAALO COc1ccc(Br)cc1CNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000101192620 554671019 /nfs/dbraw/zinc/67/10/19/554671019.db2.gz FVLHXAWZQXRWQZ-UHFFFAOYSA-N 1 2 539.474 5.340 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101261687 554697450 /nfs/dbraw/zinc/69/74/50/554697450.db2.gz LEZNRSDEEAIIME-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101261687 554697451 /nfs/dbraw/zinc/69/74/51/554697451.db2.gz LEZNRSDEEAIIME-TVNXZVQQSA-N 1 2 527.580 5.072 50 0 KKAALO O=C(c1cccnc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101278477 554705008 /nfs/dbraw/zinc/70/50/08/554705008.db2.gz UUAJFZUFUPTRPO-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO O=C(c1cccnc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101278477 554705012 /nfs/dbraw/zinc/70/50/12/554705012.db2.gz UUAJFZUFUPTRPO-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101309418 554716565 /nfs/dbraw/zinc/71/65/65/554716565.db2.gz DYAKOWAVNCAHBL-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101309418 554716569 /nfs/dbraw/zinc/71/65/69/554716569.db2.gz DYAKOWAVNCAHBL-GGKJBDKJSA-N 1 2 544.582 5.816 50 0 KKAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000101327288 554729530 /nfs/dbraw/zinc/72/95/30/554729530.db2.gz XTXHUAQZIABBDX-LJAQVGFWSA-N 1 2 569.768 5.055 50 0 KKAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000101327288 554729531 /nfs/dbraw/zinc/72/95/31/554729531.db2.gz XTXHUAQZIABBDX-LJAQVGFWSA-N 1 2 569.768 5.055 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1OC ZINC000101367005 554744027 /nfs/dbraw/zinc/74/40/27/554744027.db2.gz SUJODGZTLOJDDP-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1OC ZINC000101367005 554744028 /nfs/dbraw/zinc/74/40/28/554744028.db2.gz SUJODGZTLOJDDP-GGKJBDKJSA-N 1 2 557.606 5.081 50 0 KKAALO O=C(c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000101372326 554744630 /nfs/dbraw/zinc/74/46/30/554744630.db2.gz IUUDWYBAPCTSMZ-ANYBSYGZSA-N 1 2 534.591 5.150 50 0 KKAALO FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000101426089 554768737 /nfs/dbraw/zinc/76/87/37/554768737.db2.gz OMELOZXMKVROLO-DEOSSOPVSA-N 1 2 549.622 6.653 50 0 KKAALO FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@@H](c2ccco2)N2CCOCC2)c1 ZINC000101426080 554768748 /nfs/dbraw/zinc/76/87/48/554768748.db2.gz RMUNTPINRAFCNY-DEOSSOPVSA-N 1 2 533.554 6.185 50 0 KKAALO FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000101426092 554768759 /nfs/dbraw/zinc/76/87/59/554768759.db2.gz OMELOZXMKVROLO-XMMPIXPASA-N 1 2 549.622 6.653 50 0 KKAALO CCCC[N@H+](CCCNC(=O)[C@@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000101435074 554772149 /nfs/dbraw/zinc/77/21/49/554772149.db2.gz BTFRNSIBNGKDBU-PZGXJGMVSA-N 1 2 568.158 6.936 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)[C@@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000101435074 554772152 /nfs/dbraw/zinc/77/21/52/554772152.db2.gz BTFRNSIBNGKDBU-PZGXJGMVSA-N 1 2 568.158 6.936 50 0 KKAALO CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000101477665 554782881 /nfs/dbraw/zinc/78/28/81/554782881.db2.gz UPPPACAIKZJGRO-LOYHVIPDSA-N 1 2 564.126 5.408 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000101605546 554805137 /nfs/dbraw/zinc/80/51/37/554805137.db2.gz IPMLGFCEQWAESH-MHZLTWQESA-N 1 2 563.016 6.092 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)cc1 ZINC000101619921 554808064 /nfs/dbraw/zinc/80/80/64/554808064.db2.gz YDTJDLBXNGJLRF-UHFFFAOYSA-N 1 2 567.064 6.621 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccc(C(C)=O)cc5)cn43)CC2)C1 ZINC000101619868 554808089 /nfs/dbraw/zinc/80/80/89/554808089.db2.gz WNGWVIFKRNQDFM-OFSOJUDTSA-N 1 2 568.693 5.859 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)cc1 ZINC000101620028 554808376 /nfs/dbraw/zinc/80/83/76/554808376.db2.gz NRYCKTSDKNKGEK-UHFFFAOYSA-N 1 2 558.682 5.732 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)cc1 ZINC000101620120 554808527 /nfs/dbraw/zinc/80/85/27/554808527.db2.gz ZJEISNATKRVAMX-UHFFFAOYSA-N 1 2 532.619 5.968 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)NCC(C)C)c2)[nH+]1 ZINC000101653149 554817346 /nfs/dbraw/zinc/81/73/46/554817346.db2.gz RQJPCHYINBDHIE-UHFFFAOYSA-N 1 2 543.659 5.809 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000101669892 554823274 /nfs/dbraw/zinc/82/32/74/554823274.db2.gz NEYJUINPJFJKDW-GGKJBDKJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671507 554824899 /nfs/dbraw/zinc/82/48/99/554824899.db2.gz AVMJEHWRTVYLQJ-UOWMXVQPSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671507 554824902 /nfs/dbraw/zinc/82/49/02/554824902.db2.gz AVMJEHWRTVYLQJ-UOWMXVQPSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101671662 554825150 /nfs/dbraw/zinc/82/51/50/554825150.db2.gz COWVBSTZYBBWJT-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101671662 554825152 /nfs/dbraw/zinc/82/51/52/554825152.db2.gz COWVBSTZYBBWJT-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4cc(Cl)cnc4Cl)CC3)cc2=O)cc1 ZINC000101757209 554836125 /nfs/dbraw/zinc/83/61/25/554836125.db2.gz ZSFXSEHPIYXFME-UHFFFAOYSA-N 1 2 544.479 5.566 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4cc(Cl)cnc4Cl)CC3)cc2=O)cc1 ZINC000101757209 554836128 /nfs/dbraw/zinc/83/61/28/554836128.db2.gz ZSFXSEHPIYXFME-UHFFFAOYSA-N 1 2 544.479 5.566 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=[NH+][C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000101873877 554845694 /nfs/dbraw/zinc/84/56/94/554845694.db2.gz NCWQXCDIHVHNDX-LXHQDNDOSA-N 1 2 627.807 7.418 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1C ZINC000101878172 554845981 /nfs/dbraw/zinc/84/59/81/554845981.db2.gz AVYPEUQBPWNULH-UHFFFAOYSA-N 1 2 536.554 5.697 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OC)cc3)n2)CC1 ZINC000102068001 554873438 /nfs/dbraw/zinc/87/34/38/554873438.db2.gz WMYUHHGAIKMXRN-UHFFFAOYSA-N 1 2 611.808 6.791 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OC)cc3)n2)CC1 ZINC000102068001 554873440 /nfs/dbraw/zinc/87/34/40/554873440.db2.gz WMYUHHGAIKMXRN-UHFFFAOYSA-N 1 2 611.808 6.791 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102144400 554889004 /nfs/dbraw/zinc/88/90/04/554889004.db2.gz VPUMCPFWHDXHMU-MHZLTWQESA-N 1 2 547.017 5.978 50 0 KKAALO CCCOc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000102260649 554905132 /nfs/dbraw/zinc/90/51/32/554905132.db2.gz PKYRHTGKBQXMIX-TWGQIWQCSA-N 1 2 570.531 6.924 50 0 KKAALO O=C1c2cccc(N3CC[NH+](Cc4cc5c(cc4Cl)OCO5)CC3)c2C(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000102295468 554907741 /nfs/dbraw/zinc/90/77/41/554907741.db2.gz XFBJYQWOGMPHFP-UHFFFAOYSA-N 1 2 557.956 5.206 50 0 KKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102334980 554912670 /nfs/dbraw/zinc/91/26/70/554912670.db2.gz DMRLTVROGJDPFV-QHCPKHFHSA-N 1 2 594.703 6.750 50 0 KKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102334980 554912671 /nfs/dbraw/zinc/91/26/71/554912671.db2.gz DMRLTVROGJDPFV-QHCPKHFHSA-N 1 2 594.703 6.750 50 0 KKAALO O=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000102384452 554918575 /nfs/dbraw/zinc/91/85/75/554918575.db2.gz BSWGBMBMGIHUFU-MUUNZHRXSA-N 1 2 566.668 5.278 50 0 KKAALO O=C(c1cccc(F)c1F)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000102401397 554919782 /nfs/dbraw/zinc/91/97/82/554919782.db2.gz UTMMTYRXWRMGMP-UHFFFAOYSA-N 1 2 528.481 5.659 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)N3CCCC3)c2)[nH+]1 ZINC000102431151 554927112 /nfs/dbraw/zinc/92/71/12/554927112.db2.gz QBIKUVPKXYGGOG-UHFFFAOYSA-N 1 2 541.643 5.659 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438695 554928942 /nfs/dbraw/zinc/92/89/42/554928942.db2.gz BNKSMNUMXUZSKY-KFKPUUFDSA-N 1 2 576.052 6.086 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438695 554928944 /nfs/dbraw/zinc/92/89/44/554928944.db2.gz BNKSMNUMXUZSKY-KFKPUUFDSA-N 1 2 576.052 6.086 50 0 KKAALO COc1ccc(C(O)=C2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438695 554928946 /nfs/dbraw/zinc/92/89/46/554928946.db2.gz BNKSMNUMXUZSKY-KFKPUUFDSA-N 1 2 576.052 6.086 50 0 KKAALO COc1ccc(C(O)=C2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438695 554928948 /nfs/dbraw/zinc/92/89/48/554928948.db2.gz BNKSMNUMXUZSKY-KFKPUUFDSA-N 1 2 576.052 6.086 50 0 KKAALO CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1OCC ZINC000102465567 554935714 /nfs/dbraw/zinc/93/57/14/554935714.db2.gz PVBJZBJRUFHBIZ-WJOKGBTCSA-N 1 2 601.788 5.772 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593551 554974877 /nfs/dbraw/zinc/97/48/77/554974877.db2.gz CIKYHRXFCKLWHQ-VWLOTQADSA-N 1 2 539.837 6.641 50 0 KKAALO O=C(c1cccc2ccccc21)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596108 554976814 /nfs/dbraw/zinc/97/68/14/554976814.db2.gz LLZBOYKCSBYBDD-GDLZYMKVSA-N 1 2 553.024 7.228 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102596528 554977171 /nfs/dbraw/zinc/97/71/71/554977171.db2.gz IQHQQEZGPIASKQ-RUZDIDTESA-N 1 2 539.528 7.232 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000102634113 554990178 /nfs/dbraw/zinc/99/01/78/554990178.db2.gz VKIQAVDIKVKRLP-UHFFFAOYSA-N 1 2 559.732 6.124 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000102634113 554990181 /nfs/dbraw/zinc/99/01/81/554990181.db2.gz VKIQAVDIKVKRLP-UHFFFAOYSA-N 1 2 559.732 6.124 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@@H](C)C2)cc1 ZINC000102680358 555005221 /nfs/dbraw/zinc/00/52/21/555005221.db2.gz VZNMCWZUEFPQPO-CHJDUVSTSA-N 1 2 545.749 5.375 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@@H](C)C2)cc1 ZINC000102680358 555005222 /nfs/dbraw/zinc/00/52/22/555005222.db2.gz VZNMCWZUEFPQPO-CHJDUVSTSA-N 1 2 545.749 5.375 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000102680367 555005305 /nfs/dbraw/zinc/00/53/05/555005305.db2.gz QTPVUCQDEGSIML-MYUZEXMDSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000102680367 555005309 /nfs/dbraw/zinc/00/53/09/555005309.db2.gz QTPVUCQDEGSIML-MYUZEXMDSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102680366 555005335 /nfs/dbraw/zinc/00/53/35/555005335.db2.gz QTPVUCQDEGSIML-CLYVBNDRSA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102680366 555005338 /nfs/dbraw/zinc/00/53/38/555005338.db2.gz QTPVUCQDEGSIML-CLYVBNDRSA-N 1 2 558.531 5.384 50 0 KKAALO CC(=O)N1CCC(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)CC1 ZINC000102681101 555005656 /nfs/dbraw/zinc/00/56/56/555005656.db2.gz ITHACUPTHWIFEN-SANMLTNESA-N 1 2 552.037 5.019 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3c(F)cccc3Cl)C2)cc1 ZINC000102707398 555015337 /nfs/dbraw/zinc/01/53/37/555015337.db2.gz JIFQHVPXTDRQRB-BWKNWUBXSA-N 1 2 525.049 5.187 50 0 KKAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3c(F)cccc3Cl)C2)cc1 ZINC000102707398 555015339 /nfs/dbraw/zinc/01/53/39/555015339.db2.gz JIFQHVPXTDRQRB-BWKNWUBXSA-N 1 2 525.049 5.187 50 0 KKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000102712239 555017023 /nfs/dbraw/zinc/01/70/23/555017023.db2.gz JXMBKYZJUXCWQW-QHCPKHFHSA-N 1 2 544.696 5.870 50 0 KKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000102712239 555017026 /nfs/dbraw/zinc/01/70/26/555017026.db2.gz JXMBKYZJUXCWQW-QHCPKHFHSA-N 1 2 544.696 5.870 50 0 KKAALO O=C(NCCc1ccc2c(c1)OCO2)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102722807 555020739 /nfs/dbraw/zinc/02/07/39/555020739.db2.gz QEVXMLNERHEMKS-NDEPHWFRSA-N 1 2 590.042 5.915 50 0 KKAALO COc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2NCc2ccccc2OC)c1 ZINC000102729430 555023033 /nfs/dbraw/zinc/02/30/33/555023033.db2.gz XTTBNZTWNNVTIN-UHFFFAOYSA-N 1 2 600.741 5.075 50 0 KKAALO CCOc1ccc(-c2nc(CN(Cc3csc(-c4ccc(OCC)cc4)n3)C[C@@H]3C[N@H+](C)CCO3)cs2)cc1 ZINC000102752301 555044697 /nfs/dbraw/zinc/04/46/97/555044697.db2.gz RYMZHWBJNUFQEA-NDEPHWFRSA-N 1 2 564.777 6.064 50 0 KKAALO CCOc1ccc(-c2nc(CN(Cc3csc(-c4ccc(OCC)cc4)n3)C[C@@H]3C[N@@H+](C)CCO3)cs2)cc1 ZINC000102752301 555044700 /nfs/dbraw/zinc/04/47/00/555044700.db2.gz RYMZHWBJNUFQEA-NDEPHWFRSA-N 1 2 564.777 6.064 50 0 KKAALO CCOc1ccc(-c2nc(CN(Cc3csc(-c4ccc(OCC)cc4)n3)C[C@H]3C[N@H+](C)CCO3)cs2)cc1 ZINC000102752302 555044763 /nfs/dbraw/zinc/04/47/63/555044763.db2.gz RYMZHWBJNUFQEA-MUUNZHRXSA-N 1 2 564.777 6.064 50 0 KKAALO CCOc1ccc(-c2nc(CN(Cc3csc(-c4ccc(OCC)cc4)n3)C[C@H]3C[N@@H+](C)CCO3)cs2)cc1 ZINC000102752302 555044768 /nfs/dbraw/zinc/04/47/68/555044768.db2.gz RYMZHWBJNUFQEA-MUUNZHRXSA-N 1 2 564.777 6.064 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc(/C=C2/Oc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1)c1cccc(C)c1 ZINC000102770849 555058138 /nfs/dbraw/zinc/05/81/38/555058138.db2.gz CCCZGDVBFNIVCP-JGRMKTMXSA-N 1 2 559.710 6.917 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc(/C=C2/Oc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1)c1cccc(C)c1 ZINC000102770849 555058140 /nfs/dbraw/zinc/05/81/40/555058140.db2.gz CCCZGDVBFNIVCP-JGRMKTMXSA-N 1 2 559.710 6.917 50 0 KKAALO CCCC[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21)c1ccccc1 ZINC000102774254 555062449 /nfs/dbraw/zinc/06/24/49/555062449.db2.gz CDBDJQZTOJFBFO-HFTWOUSFSA-N 1 2 534.125 6.633 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21)c1ccccc1 ZINC000102774254 555062451 /nfs/dbraw/zinc/06/24/51/555062451.db2.gz CDBDJQZTOJFBFO-HFTWOUSFSA-N 1 2 534.125 6.633 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000102784725 555067185 /nfs/dbraw/zinc/06/71/85/555067185.db2.gz YJCVWDATHLBBNV-VVLOPTJBSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1N(Cc1cccc(Cl)c1)C2=O ZINC000102784725 555067187 /nfs/dbraw/zinc/06/71/87/555067187.db2.gz YJCVWDATHLBBNV-VVLOPTJBSA-N 1 2 541.478 6.964 50 0 KKAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839688 555080686 /nfs/dbraw/zinc/08/06/86/555080686.db2.gz UXGJLJGMAOAKOL-OPAMFIHVSA-N 1 2 578.484 5.540 50 0 KKAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839682 555080724 /nfs/dbraw/zinc/08/07/24/555080724.db2.gz NLYLPSKXNSLHFX-FDDCHVKYSA-N 1 2 534.648 5.250 50 0 KKAALO CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(Nc4nc(N5CCCC5)[nH+]c(N5CCCC5)n4)cc3s2)c1C ZINC000102869588 555099203 /nfs/dbraw/zinc/09/92/03/555099203.db2.gz DEQPAOWDKOYEHQ-UHFFFAOYSA-N 1 2 573.792 6.845 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102882919 555111348 /nfs/dbraw/zinc/11/13/48/555111348.db2.gz LKUCILOATDZQQU-SANMLTNESA-N 1 2 553.816 8.193 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102882919 555111351 /nfs/dbraw/zinc/11/13/51/555111351.db2.gz LKUCILOATDZQQU-SANMLTNESA-N 1 2 553.816 8.193 50 0 KKAALO O=C(CSC1=[NH+][C@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)N(c1ccccc1)c1ccccc1 ZINC000102901884 555140160 /nfs/dbraw/zinc/14/01/60/555140160.db2.gz JNBDAVJMLNPJGR-GWGREKCHSA-N 1 2 541.720 8.307 50 0 KKAALO O=C(CSC1=[NH+][C@@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)N(c1ccccc1)c1ccccc1 ZINC000102901888 555140267 /nfs/dbraw/zinc/14/02/67/555140267.db2.gz JNBDAVJMLNPJGR-NAKDUTGBSA-N 1 2 541.720 8.307 50 0 KKAALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(OC)cc1 ZINC000102904845 555141240 /nfs/dbraw/zinc/14/12/40/555141240.db2.gz KUGBJSFRNIRGNT-PMERELPUSA-N 1 2 546.627 5.682 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000102924272 555148564 /nfs/dbraw/zinc/14/85/64/555148564.db2.gz APOCKJJLRVDCMJ-UHFFFAOYSA-N 1 2 550.556 6.489 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000102924272 555148566 /nfs/dbraw/zinc/14/85/66/555148566.db2.gz APOCKJJLRVDCMJ-UHFFFAOYSA-N 1 2 550.556 6.489 50 0 KKAALO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000103014601 555208510 /nfs/dbraw/zinc/20/85/10/555208510.db2.gz LXMPITYHGVQPGJ-UHFFFAOYSA-N 1 2 584.742 5.619 50 0 KKAALO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000103014601 555208513 /nfs/dbraw/zinc/20/85/13/555208513.db2.gz LXMPITYHGVQPGJ-UHFFFAOYSA-N 1 2 584.742 5.619 50 0 KKAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1OC ZINC000103024750 555215088 /nfs/dbraw/zinc/21/50/88/555215088.db2.gz DYOXAUHPHHVEBV-UHFFFAOYSA-N 1 2 579.546 5.513 50 0 KKAALO COc1cc(OC)cc([C@@H](CC(=O)N2CCN(c3ccccc3Cl)CC2)c2c[nH+]c3ccc(Cl)cn32)c1 ZINC000103029872 555218450 /nfs/dbraw/zinc/21/84/50/555218450.db2.gz QHQANOQAMJTFGQ-HSZRJFAPSA-N 1 2 539.463 5.529 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc2)c1 ZINC000103032450 555220109 /nfs/dbraw/zinc/22/01/09/555220109.db2.gz XIVUVPBVPHDVRJ-RUZDIDTESA-N 1 2 553.046 5.932 50 0 KKAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000103032790 555220319 /nfs/dbraw/zinc/22/03/19/555220319.db2.gz ZPSJGSYBXKGKKJ-MHZLTWQESA-N 1 2 598.958 7.635 50 0 KKAALO O=C(c1cccnc1Cl)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103032798 555220344 /nfs/dbraw/zinc/22/03/44/555220344.db2.gz LRLIIDWSAHOZQP-QHCPKHFHSA-N 1 2 538.397 6.123 50 0 KKAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000103032851 555220356 /nfs/dbraw/zinc/22/03/56/555220356.db2.gz KBEWKRRPYWRVIX-AREMUKBSSA-N 1 2 528.983 5.121 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033247 555220933 /nfs/dbraw/zinc/22/09/33/555220933.db2.gz GDJKAIHNHGJIKT-SANMLTNESA-N 1 2 535.493 5.266 50 0 KKAALO C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3c4ccccc4nc4c3C[N@H+](Cc3ccccc3)CC4)cc2)C1 ZINC000103038203 555223673 /nfs/dbraw/zinc/22/36/73/555223673.db2.gz LGFSOBJMQFMHCE-QHCPKHFHSA-N 1 2 554.716 5.466 50 0 KKAALO C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3c4ccccc4nc4c3C[N@@H+](Cc3ccccc3)CC4)cc2)C1 ZINC000103038203 555223676 /nfs/dbraw/zinc/22/36/76/555223676.db2.gz LGFSOBJMQFMHCE-QHCPKHFHSA-N 1 2 554.716 5.466 50 0 KKAALO O=S(=O)(c1cc(F)cc(F)c1)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103044915 555227661 /nfs/dbraw/zinc/22/76/61/555227661.db2.gz IMJSMZRHMZYYPG-RUZDIDTESA-N 1 2 540.554 5.096 50 0 KKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000103052000 555234107 /nfs/dbraw/zinc/23/41/07/555234107.db2.gz KCUODZRWXNFGMY-PPHZAIPVSA-N 1 2 515.075 5.132 50 0 KKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000103052000 555234109 /nfs/dbraw/zinc/23/41/09/555234109.db2.gz KCUODZRWXNFGMY-PPHZAIPVSA-N 1 2 515.075 5.132 50 0 KKAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000103077516 555256036 /nfs/dbraw/zinc/25/60/36/555256036.db2.gz NEKLSGCCJONTAY-VWLOTQADSA-N 1 2 540.554 5.096 50 0 KKAALO COc1cccc(S(=O)(=O)N2CC[NH+](CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103077588 555256319 /nfs/dbraw/zinc/25/63/19/555256319.db2.gz ZICOEUUOHPJBRM-UHFFFAOYSA-N 1 2 549.520 5.505 50 0 KKAALO CCCc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000103080076 555258809 /nfs/dbraw/zinc/25/88/09/555258809.db2.gz RVYXUKLFYNMZIP-MUUNZHRXSA-N 1 2 546.655 5.770 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103096056 555273909 /nfs/dbraw/zinc/27/39/09/555273909.db2.gz HZTLFKVQOKVKHA-UHFFFAOYSA-N 1 2 534.635 6.164 50 0 KKAALO CC(C)c1cccc(C(C)C)c1NC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000103097640 555274883 /nfs/dbraw/zinc/27/48/83/555274883.db2.gz LRPNIFWIZFISQU-WJOKGBTCSA-N 1 2 562.755 6.458 50 0 KKAALO CC(C)c1cccc(C(C)C)c1NC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000103097640 555274886 /nfs/dbraw/zinc/27/48/86/555274886.db2.gz LRPNIFWIZFISQU-WJOKGBTCSA-N 1 2 562.755 6.458 50 0 KKAALO O=C(c1ccc2snnc2c1)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000103105578 555282753 /nfs/dbraw/zinc/28/27/53/555282753.db2.gz AIXAHNAITDPBCE-UHFFFAOYSA-N 1 2 550.566 5.385 50 0 KKAALO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1 ZINC000103110129 555284755 /nfs/dbraw/zinc/28/47/55/555284755.db2.gz RRLIGQHCSFXOOX-AEAGWUPHSA-N 1 2 578.672 5.749 50 0 KKAALO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1 ZINC000103110129 555284757 /nfs/dbraw/zinc/28/47/57/555284757.db2.gz RRLIGQHCSFXOOX-AEAGWUPHSA-N 1 2 578.672 5.749 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000103115074 555287647 /nfs/dbraw/zinc/28/76/47/555287647.db2.gz LTLBWNNKXLMXRY-UHFFFAOYSA-N 1 2 553.816 8.195 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000103115074 555287649 /nfs/dbraw/zinc/28/76/49/555287649.db2.gz LTLBWNNKXLMXRY-UHFFFAOYSA-N 1 2 553.816 8.195 50 0 KKAALO CC[NH+]1CCN(C(=O)c2csc(CN(CCC(c3ccccc3)c3ccccc3)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000103121378 555290536 /nfs/dbraw/zinc/29/05/36/555290536.db2.gz OTVJFLWRVCVXRM-UHFFFAOYSA-N 1 2 594.869 7.443 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)c(OC)c1 ZINC000103123909 555291812 /nfs/dbraw/zinc/29/18/12/555291812.db2.gz ISEWPWKDGWHFOF-UHFFFAOYSA-N 1 2 583.798 7.257 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)c(OC)c1 ZINC000103123909 555291814 /nfs/dbraw/zinc/29/18/14/555291814.db2.gz ISEWPWKDGWHFOF-UHFFFAOYSA-N 1 2 583.798 7.257 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000103128195 555296180 /nfs/dbraw/zinc/29/61/80/555296180.db2.gz DMHWRNPLHNVBOX-HHHXNRCGSA-N 1 2 557.474 5.505 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000103133659 555303349 /nfs/dbraw/zinc/30/33/49/555303349.db2.gz AZTKALCKTKJACC-PMERELPUSA-N 1 2 549.712 5.388 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000103133659 555303351 /nfs/dbraw/zinc/30/33/51/555303351.db2.gz AZTKALCKTKJACC-PMERELPUSA-N 1 2 549.712 5.388 50 0 KKAALO COc1cccc(C[N@H+](Cc2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)o2)Cc2ccccc2)c1 ZINC000103189868 555332876 /nfs/dbraw/zinc/33/28/76/555332876.db2.gz UJASMJAFUSGIIH-UHFFFAOYSA-N 1 2 550.659 5.611 50 0 KKAALO COc1cccc(C[N@@H+](Cc2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)o2)Cc2ccccc2)c1 ZINC000103189868 555332879 /nfs/dbraw/zinc/33/28/79/555332879.db2.gz UJASMJAFUSGIIH-UHFFFAOYSA-N 1 2 550.659 5.611 50 0 KKAALO Cc1ccc(-c2nc(N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(Cc3ccccc3)c(C)[nH+]2)cc1 ZINC000103192362 555333798 /nfs/dbraw/zinc/33/37/98/555333798.db2.gz YDTIHEZQHMFWIZ-UHFFFAOYSA-N 1 2 598.591 7.351 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103197786 555335743 /nfs/dbraw/zinc/33/57/43/555335743.db2.gz DYRWXRZQTIGHBF-UHFFFAOYSA-N 1 2 558.191 8.083 50 0 KKAALO O=C(NC1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103197786 555335745 /nfs/dbraw/zinc/33/57/45/555335745.db2.gz DYRWXRZQTIGHBF-UHFFFAOYSA-N 1 2 558.191 8.083 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103201519 555337516 /nfs/dbraw/zinc/33/75/16/555337516.db2.gz RNGBPFZCXCCBOF-UHFFFAOYSA-N 1 2 560.207 8.283 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103201519 555337518 /nfs/dbraw/zinc/33/75/18/555337518.db2.gz RNGBPFZCXCCBOF-UHFFFAOYSA-N 1 2 560.207 8.283 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)c1 ZINC000103259784 555346343 /nfs/dbraw/zinc/34/63/43/555346343.db2.gz ZFLLSKYMBWXMFM-UHFFFAOYSA-N 1 2 560.576 6.247 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103266893 555347428 /nfs/dbraw/zinc/34/74/28/555347428.db2.gz LWSLEWRGQNFZPL-GGXMVOPNSA-N 1 2 594.781 6.741 50 0 KKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103372990 555368053 /nfs/dbraw/zinc/36/80/53/555368053.db2.gz OPBUQFHAINPGPG-UHFFFAOYSA-N 1 2 553.087 7.087 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103372964 555368095 /nfs/dbraw/zinc/36/80/95/555368095.db2.gz LOFLMNPBIFOFBY-LSYYVWMOSA-N 1 2 543.111 6.171 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4F)CC3)n2c1 ZINC000103373090 555368440 /nfs/dbraw/zinc/36/84/40/555368440.db2.gz LLYMEJVXEGIAPI-UHFFFAOYSA-N 1 2 573.499 7.381 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103385245 555373689 /nfs/dbraw/zinc/37/36/89/555373689.db2.gz NPJGVLPZVVRGDO-UHFFFAOYSA-N 1 2 548.662 6.391 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103385273 555374084 /nfs/dbraw/zinc/37/40/84/555374084.db2.gz ZZAFTLKOVIBHSU-BHBYDHKZSA-N 1 2 566.746 6.143 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103388340 555375076 /nfs/dbraw/zinc/37/50/76/555375076.db2.gz KGPZSWVODFKREP-UHFFFAOYSA-N 1 2 548.662 6.473 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103390640 555375988 /nfs/dbraw/zinc/37/59/88/555375988.db2.gz RKZWAMVYWUKERO-UHFFFAOYSA-N 1 2 536.701 6.395 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103391040 555376339 /nfs/dbraw/zinc/37/63/39/555376339.db2.gz ZLXMYMUSRRZBQF-UHFFFAOYSA-N 1 2 560.698 6.342 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000103392442 555376624 /nfs/dbraw/zinc/37/66/24/555376624.db2.gz RXXQRGCWCLFYEY-UHFFFAOYSA-N 1 2 554.616 6.954 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000103393074 555377159 /nfs/dbraw/zinc/37/71/59/555377159.db2.gz RUFBDVHBNFXLLJ-UHFFFAOYSA-N 1 2 553.816 8.147 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000103393074 555377161 /nfs/dbraw/zinc/37/71/61/555377161.db2.gz RUFBDVHBNFXLLJ-UHFFFAOYSA-N 1 2 553.816 8.147 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1 ZINC000103398302 555384853 /nfs/dbraw/zinc/38/48/53/555384853.db2.gz STTCSQLORRKERJ-UHFFFAOYSA-N 1 2 576.697 6.989 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103398451 555385317 /nfs/dbraw/zinc/38/53/17/555385317.db2.gz JLSKMZWQERAAKR-UHFFFAOYSA-N 1 2 550.728 6.100 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)[C@@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103408723 555394681 /nfs/dbraw/zinc/39/46/81/555394681.db2.gz WFQPQHJGAINGQK-UHSQPCAPSA-N 1 2 587.164 6.570 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103410292 555396543 /nfs/dbraw/zinc/39/65/43/555396543.db2.gz NUPAHYHRTBVQCQ-UHFFFAOYSA-N 1 2 572.734 6.744 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103418794 555398516 /nfs/dbraw/zinc/39/85/16/555398516.db2.gz YSGVAENXMJRAAT-UHFFFAOYSA-N 1 2 582.726 5.582 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103418859 555398634 /nfs/dbraw/zinc/39/86/34/555398634.db2.gz LQVZMBPCGIZLGL-UHFFFAOYSA-N 1 2 570.690 5.713 50 0 KKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 ZINC000103419135 555399439 /nfs/dbraw/zinc/39/94/39/555399439.db2.gz NVKUPXAYBAEGSP-MUUNZHRXSA-N 1 2 549.637 5.987 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OC)c(OCc4ccccc4)c3)c3ccccc32)cc1 ZINC000103421465 555402244 /nfs/dbraw/zinc/40/22/44/555402244.db2.gz SFAIUGZICIMBQQ-UMSFTDKQSA-N 1 2 633.789 6.256 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103424991 555405494 /nfs/dbraw/zinc/40/54/94/555405494.db2.gz SJIJSCHSEOQUOM-UHFFFAOYSA-N 1 2 611.982 7.135 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000103426829 555408371 /nfs/dbraw/zinc/40/83/71/555408371.db2.gz ACPVGJXCUHFJOD-UHFFFAOYSA-N 1 2 541.051 6.271 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n2c1 ZINC000103427510 555409055 /nfs/dbraw/zinc/40/90/55/555409055.db2.gz POPOTHSEKPYZMU-UHFFFAOYSA-N 1 2 623.506 8.260 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3OC)CC2)c1 ZINC000103428468 555411046 /nfs/dbraw/zinc/41/10/46/555411046.db2.gz HUJPVTHIXKXKHJ-UHFFFAOYSA-N 1 2 600.716 5.640 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103428615 555411379 /nfs/dbraw/zinc/41/13/79/555411379.db2.gz WLAWBWTYRGWQOB-UHFFFAOYSA-N 1 2 534.635 6.164 50 0 KKAALO CCS(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103434794 555417341 /nfs/dbraw/zinc/41/73/41/555417341.db2.gz KXZSMJUYCTWGIC-UHFFFAOYSA-N 1 2 529.493 5.442 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103434776 555417355 /nfs/dbraw/zinc/41/73/55/555417355.db2.gz QVDXWMMSWZGFCV-UHFFFAOYSA-N 1 2 595.527 6.621 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527870 555429341 /nfs/dbraw/zinc/42/93/41/555429341.db2.gz VEKHKYBLKOUQSN-KHLUAOTOSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527870 555429343 /nfs/dbraw/zinc/42/93/43/555429343.db2.gz VEKHKYBLKOUQSN-KHLUAOTOSA-N 1 2 595.482 6.984 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103533646 555434075 /nfs/dbraw/zinc/43/40/75/555434075.db2.gz MLDICEQIRNJFDZ-KCQQKVKYSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103533646 555434077 /nfs/dbraw/zinc/43/40/77/555434077.db2.gz MLDICEQIRNJFDZ-KCQQKVKYSA-N 1 2 575.064 6.720 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103536993 555436196 /nfs/dbraw/zinc/43/61/96/555436196.db2.gz VUIKFZDLADUMFA-PWCMIJAKSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103536993 555436198 /nfs/dbraw/zinc/43/61/98/555436198.db2.gz VUIKFZDLADUMFA-PWCMIJAKSA-N 1 2 566.872 5.970 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCC[N@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000104770308 571385851 /nfs/dbraw/zinc/38/58/51/571385851.db2.gz VAJIFSKEBINSTK-ACHIHNKUSA-N 1 2 555.719 5.662 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000104770308 571385852 /nfs/dbraw/zinc/38/58/52/571385852.db2.gz VAJIFSKEBINSTK-ACHIHNKUSA-N 1 2 555.719 5.662 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000106805994 571418397 /nfs/dbraw/zinc/41/83/97/571418397.db2.gz RFBREKCQAJPHJD-TVXPCSCSSA-N 1 2 537.040 6.383 50 0 KKAALO O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000106805994 571418398 /nfs/dbraw/zinc/41/83/98/571418398.db2.gz RFBREKCQAJPHJD-TVXPCSCSSA-N 1 2 537.040 6.383 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1Cl)NCC[NH+]1CCOCC1 ZINC000108822774 571426727 /nfs/dbraw/zinc/42/67/27/571426727.db2.gz JXHZSYUOHXJXDN-SANMLTNESA-N 1 2 502.058 5.313 50 0 KKAALO O=C1N[C@H](c2c(Br)cc(Br)c(O)c2Br)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000150399616 571477726 /nfs/dbraw/zinc/47/77/26/571477726.db2.gz ZTBZIKMHULFZID-FQEVSTJZSA-N 1 2 628.184 6.728 50 0 KKAALO O=C1N[C@H](c2c(Br)cc(Br)c(O)c2Br)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000150399616 571477727 /nfs/dbraw/zinc/47/77/27/571477727.db2.gz ZTBZIKMHULFZID-FQEVSTJZSA-N 1 2 628.184 6.728 50 0 KKAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H](SCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1)c1ccccc1Cl ZINC000150415455 571485591 /nfs/dbraw/zinc/48/55/91/571485591.db2.gz DKEPFNZPQHIJKE-PQQNNWGCSA-N 1 2 702.704 8.416 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[NH+]4CCN(c5ccccc5OC)CC4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150440789 571498203 /nfs/dbraw/zinc/49/82/03/571498203.db2.gz LVPFMOKDOHOJEM-UHFFFAOYSA-N 1 2 822.966 5.304 50 0 KKAALO COc1ccc(NC(=O)COc2ccc([C@@H]3c4c(C)nn(-c5ccccc5)c4[NH+]=C4N(Cc5ccccc5)c5ccccc5N43)cc2OC)cc1 ZINC000150447959 571501541 /nfs/dbraw/zinc/50/15/41/571501541.db2.gz WPJASZLFOTXWTL-LDLOPFEMSA-N 1 2 676.777 7.833 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1coc3c(CSc4ncccn4)cc(Cl)cc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000150464163 571507647 /nfs/dbraw/zinc/50/76/47/571507647.db2.gz GHWCTVHTGJIZJF-UUWRZZSWSA-N 1 2 694.220 8.640 50 0 KKAALO COc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc(C)ccc4C)cn32)CC1 ZINC000150475739 571510899 /nfs/dbraw/zinc/51/08/99/571510899.db2.gz UNEHPADDJUFHLN-UHFFFAOYSA-N 1 2 645.623 6.563 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643707 571524736 /nfs/dbraw/zinc/52/47/36/571524736.db2.gz OANIXXJWOQBDGZ-GDLZYMKVSA-N 1 2 801.778 8.133 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643679 571524743 /nfs/dbraw/zinc/52/47/43/571524743.db2.gz XLXDYYVYXBCALJ-WJOKGBTCSA-N 1 2 760.942 7.443 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643757 571524831 /nfs/dbraw/zinc/52/48/31/571524831.db2.gz YKWBGDBFNIMAKG-MHZLTWQESA-N 1 2 792.940 6.843 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[NH+]1CCCCC1 ZINC000150643755 571524852 /nfs/dbraw/zinc/52/48/52/571524852.db2.gz BILODDLOEJLWPR-UHFFFAOYSA-N 1 2 655.802 5.689 50 0 KKAALO COc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643733 571524863 /nfs/dbraw/zinc/52/48/63/571524863.db2.gz VSLQACDPAYSJRI-MHZLTWQESA-N 1 2 801.778 8.133 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169677810 571555332 /nfs/dbraw/zinc/55/53/32/571555332.db2.gz YAKRMDUBMCJRFO-WTYVLRPYSA-N 1 2 520.674 5.162 50 0 KKAALO CCc1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169677810 571555333 /nfs/dbraw/zinc/55/53/33/571555333.db2.gz YAKRMDUBMCJRFO-WTYVLRPYSA-N 1 2 520.674 5.162 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000195533817 571563658 /nfs/dbraw/zinc/56/36/58/571563658.db2.gz KCPZNGCZFMQZCF-FRMCQSIZSA-N 1 2 617.812 6.063 50 0 KKAALO CC(C)(C)c1[nH+]c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 ZINC000210468634 571576011 /nfs/dbraw/zinc/57/60/11/571576011.db2.gz NOHQEAFAESMMDX-UHFFFAOYSA-N 1 2 518.543 7.092 50 0 in-vitro KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585635 572119029 /nfs/dbraw/zinc/11/90/29/572119029.db2.gz KXOLTZVPFOHMGK-GDLZYMKVSA-N 1 2 671.743 5.181 50 0 KKAALO COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585635 572119030 /nfs/dbraw/zinc/11/90/30/572119030.db2.gz KXOLTZVPFOHMGK-GDLZYMKVSA-N 1 2 671.743 5.181 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585636 572119347 /nfs/dbraw/zinc/11/93/47/572119347.db2.gz KXOLTZVPFOHMGK-LJAQVGFWSA-N 1 2 671.743 5.181 50 0 KKAALO COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585636 572119350 /nfs/dbraw/zinc/11/93/50/572119350.db2.gz KXOLTZVPFOHMGK-LJAQVGFWSA-N 1 2 671.743 5.181 50 0 KKAALO COc1ccc2cc([C@@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)c(N3CCCCC3)[nH+]c2c1 ZINC000263587985 572126567 /nfs/dbraw/zinc/12/65/67/572126567.db2.gz NSXMOYGVKFELTB-VWLOTQADSA-N 1 2 516.645 6.711 50 0 KKAALO COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000226075127 572128342 /nfs/dbraw/zinc/12/83/42/572128342.db2.gz UWXVQERPWHPLKW-UHFFFAOYSA-N 1 2 531.647 5.909 50 0 KKAALO COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000226075127 572128347 /nfs/dbraw/zinc/12/83/47/572128347.db2.gz UWXVQERPWHPLKW-UHFFFAOYSA-N 1 2 531.647 5.909 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229604595 572155837 /nfs/dbraw/zinc/15/58/37/572155837.db2.gz SGVWOOUXZZGSKK-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229604595 572155842 /nfs/dbraw/zinc/15/58/42/572155842.db2.gz SGVWOOUXZZGSKK-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229605915 572155905 /nfs/dbraw/zinc/15/59/05/572155905.db2.gz HQINTFJHPQGABW-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229605915 572155909 /nfs/dbraw/zinc/15/59/09/572155909.db2.gz HQINTFJHPQGABW-IDFSYQMWSA-N 1 2 561.037 6.330 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229610996 572156278 /nfs/dbraw/zinc/15/62/78/572156278.db2.gz MLDICEQIRNJFDZ-IZJWOVIGSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229610996 572156281 /nfs/dbraw/zinc/15/62/81/572156281.db2.gz MLDICEQIRNJFDZ-IZJWOVIGSA-N 1 2 575.064 6.720 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229624271 572157620 /nfs/dbraw/zinc/15/76/20/572157620.db2.gz UZPCINOSVJYMKQ-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229624271 572157624 /nfs/dbraw/zinc/15/76/24/572157624.db2.gz UZPCINOSVJYMKQ-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000229625226 572157725 /nfs/dbraw/zinc/15/77/25/572157725.db2.gz LMOZLHGQLLMZBV-NIKYWZLZSA-N 1 2 579.027 6.469 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F ZINC000229625226 572157727 /nfs/dbraw/zinc/15/77/27/572157727.db2.gz LMOZLHGQLLMZBV-NIKYWZLZSA-N 1 2 579.027 6.469 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230070987 572182304 /nfs/dbraw/zinc/18/23/04/572182304.db2.gz MPAREKZFMHDPLG-SXOMAYOGSA-N 1 2 521.683 5.017 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230070987 572182307 /nfs/dbraw/zinc/18/23/07/572182307.db2.gz MPAREKZFMHDPLG-SXOMAYOGSA-N 1 2 521.683 5.017 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230077255 572182830 /nfs/dbraw/zinc/18/28/30/572182830.db2.gz NFPIZAOVZOWASG-WDYNHAJCSA-N 1 2 515.723 6.313 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000230077255 572182833 /nfs/dbraw/zinc/18/28/33/572182833.db2.gz NFPIZAOVZOWASG-WDYNHAJCSA-N 1 2 515.723 6.313 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245246062 572218685 /nfs/dbraw/zinc/21/86/85/572218685.db2.gz GYCBCDBJLGBZEQ-LWSSLDFYSA-N 1 2 572.370 6.166 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245246062 572218688 /nfs/dbraw/zinc/21/86/88/572218688.db2.gz GYCBCDBJLGBZEQ-LWSSLDFYSA-N 1 2 572.370 6.166 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000245325173 572231366 /nfs/dbraw/zinc/23/13/66/572231366.db2.gz CSMVTMSJSPXXCQ-MXCZCAODSA-N 1 2 553.768 9.623 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000245343001 572236718 /nfs/dbraw/zinc/23/67/18/572236718.db2.gz BECWFXCELFQDSZ-MRDQGFSESA-N 1 2 561.510 5.906 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000245343001 572236720 /nfs/dbraw/zinc/23/67/20/572236720.db2.gz BECWFXCELFQDSZ-MRDQGFSESA-N 1 2 561.510 5.906 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247755868 572244717 /nfs/dbraw/zinc/24/47/17/572244717.db2.gz WIHWLQRNPNFJCA-LWSSLDFYSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247755868 572244720 /nfs/dbraw/zinc/24/47/20/572244720.db2.gz WIHWLQRNPNFJCA-LWSSLDFYSA-N 1 2 537.925 5.513 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247805045 572245009 /nfs/dbraw/zinc/24/50/09/572245009.db2.gz AJXGNGZZVCYLQA-UPOHCCNUSA-N 1 2 583.446 7.114 50 0 KKAALO 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ZINC000247819574 572245539 /nfs/dbraw/zinc/24/55/39/572245539.db2.gz COWVBSTZYBBWJT-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000247819572 572245730 /nfs/dbraw/zinc/24/57/30/572245730.db2.gz COWVBSTZYBBWJT-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000247819572 572245732 /nfs/dbraw/zinc/24/57/32/572245732.db2.gz COWVBSTZYBBWJT-URURZURFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000247940442 572249899 /nfs/dbraw/zinc/24/98/99/572249899.db2.gz WUAODBBQPJEWPB-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000247940442 572249900 /nfs/dbraw/zinc/24/99/00/572249900.db2.gz WUAODBBQPJEWPB-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248115318 572253970 /nfs/dbraw/zinc/25/39/70/572253970.db2.gz AQRNOAMLJKHOFE-HXLKRRFRSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc(OC)c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248115318 572253971 /nfs/dbraw/zinc/25/39/71/572253971.db2.gz AQRNOAMLJKHOFE-HXLKRRFRSA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248125854 572254494 /nfs/dbraw/zinc/25/44/94/572254494.db2.gz HJIJOMZEEAUFHC-NLCLVCPQSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248125854 572254495 /nfs/dbraw/zinc/25/44/95/572254495.db2.gz HJIJOMZEEAUFHC-NLCLVCPQSA-N 1 2 591.063 6.339 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248126985 572254576 /nfs/dbraw/zinc/25/45/76/572254576.db2.gz IDLQFZFUMPFHQZ-FUABUCQOSA-N 1 2 595.482 6.984 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248126985 572254578 /nfs/dbraw/zinc/25/45/78/572254578.db2.gz IDLQFZFUMPFHQZ-FUABUCQOSA-N 1 2 595.482 6.984 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248379926 572258552 /nfs/dbraw/zinc/25/85/52/572258552.db2.gz OJMYCQKZQFOINS-NLCLVCPQSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248379926 572258553 /nfs/dbraw/zinc/25/85/53/572258553.db2.gz OJMYCQKZQFOINS-NLCLVCPQSA-N 1 2 575.064 6.720 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000252540564 572263199 /nfs/dbraw/zinc/26/31/99/572263199.db2.gz PMWVQZAGFDZLSS-AREMUKBSSA-N 1 2 641.769 5.769 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373744 572282213 /nfs/dbraw/zinc/28/22/13/572282213.db2.gz JZSUNOCFUSEVEY-HQMQMYHNSA-N 1 2 560.675 6.517 50 0 KKAALO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373744 572282214 /nfs/dbraw/zinc/28/22/14/572282214.db2.gz JZSUNOCFUSEVEY-HQMQMYHNSA-N 1 2 560.675 6.517 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000253487442 572290546 /nfs/dbraw/zinc/29/05/46/572290546.db2.gz KJMJZULSXYHGRT-CSBHBGLHSA-N 1 2 526.592 5.535 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000253487442 572290547 /nfs/dbraw/zinc/29/05/47/572290547.db2.gz KJMJZULSXYHGRT-CSBHBGLHSA-N 1 2 526.592 5.535 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253487788 572290911 /nfs/dbraw/zinc/29/09/11/572290911.db2.gz QEIUSJDXKPHUDP-ACZXLBTNSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253487788 572290912 /nfs/dbraw/zinc/29/09/12/572290912.db2.gz QEIUSJDXKPHUDP-ACZXLBTNSA-N 1 2 589.047 6.247 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000253487897 572291030 /nfs/dbraw/zinc/29/10/30/572291030.db2.gz SVSCQAOVTQLVFU-PZMYXVABSA-N 1 2 576.652 6.688 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000253487897 572291031 /nfs/dbraw/zinc/29/10/31/572291031.db2.gz SVSCQAOVTQLVFU-PZMYXVABSA-N 1 2 576.652 6.688 50 0 KKAALO CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C[C@@H](OC(C)=O)CC[C@]23C)[C@H]2CC[C@@H]([C@@H](C)CCc3[nH]c4ccccc4[nH+]3)[C@]21C ZINC000253532407 572299144 /nfs/dbraw/zinc/29/91/44/572299144.db2.gz KAGXMVQQPAECLR-GQQUJBLWSA-N 1 2 548.768 7.264 50 0 KKAALO c1cc(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)n(-c2nccs2)c1 ZINC000101187503 1069780401 /nfs/dbraw/zinc/78/04/01/1069780401.db2.gz IANMQPVIZVJOGT-HSZRJFAPSA-N 1 2 529.687 6.378 50 0 KKAALO c1cc(C[N@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)n(-c2nccs2)c1 ZINC000101187503 1069780415 /nfs/dbraw/zinc/78/04/15/1069780415.db2.gz IANMQPVIZVJOGT-HSZRJFAPSA-N 1 2 529.687 6.378 50 0 KKAALO O=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000102996104 1069851685 /nfs/dbraw/zinc/85/16/85/1069851685.db2.gz GBSRJMDNAIKHHE-YVMONPNESA-N 1 2 530.477 5.265 50 0 KKAALO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1cc(F)ccc1F)N1CCN(c2ccccc2F)CC1 ZINC000102637108 1069861554 /nfs/dbraw/zinc/86/15/54/1069861554.db2.gz 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ZINC000299781307 1071128919 /nfs/dbraw/zinc/12/89/19/1071128919.db2.gz DHBSCHKYUWUNRW-UHFFFAOYSA-N 1 2 564.705 5.889 50 0 KKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)c1 ZINC000299760154 1071128029 /nfs/dbraw/zinc/12/80/29/1071128029.db2.gz HMLQTHFWEQSBOI-OUKQBFOZSA-N 1 2 514.651 5.513 50 0 KKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)c1 ZINC000299760154 1071128035 /nfs/dbraw/zinc/12/80/35/1071128035.db2.gz HMLQTHFWEQSBOI-OUKQBFOZSA-N 1 2 514.651 5.513 50 0 KKAALO COCc1ccc(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)o1 ZINC000012151772 1071237717 /nfs/dbraw/zinc/23/77/17/1071237717.db2.gz LCKKRFVEAOPMKX-UHFFFAOYSA-N 1 2 526.658 6.719 50 0 KKAALO COCc1ccc(C[N@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)o1 ZINC000012151772 1071237729 /nfs/dbraw/zinc/23/77/29/1071237729.db2.gz LCKKRFVEAOPMKX-UHFFFAOYSA-N 1 2 526.658 6.719 50 0 KKAALO N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(I)c1 ZINC000254305576 1072846080 /nfs/dbraw/zinc/84/60/80/1072846080.db2.gz JGBVALJFVXWYQO-KLJDGLGGSA-O 1 2 562.456 5.170 50 0 KKAALO N#Cc1c(N=C2c3cc(Br)ccc3N(C[NH+](Cc3ccccc3)Cc3ccccc3)C2=O)sc2c1CCCC2 ZINC000254763819 1072877790 /nfs/dbraw/zinc/87/77/90/1072877790.db2.gz HJYHURCNNXVAIG-UHFFFAOYSA-N 1 2 595.566 7.388 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000000700589 551529216 /nfs/dbraw/zinc/52/92/16/551529216.db2.gz HSCBVIIJYSJBQV-UHFFFAOYSA-N 1 2 533.669 5.783 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000000700589 551529220 /nfs/dbraw/zinc/52/92/20/551529220.db2.gz HSCBVIIJYSJBQV-UHFFFAOYSA-N 1 2 533.669 5.783 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cccc(Br)c3)c2cc1OC ZINC000001063778 551601472 /nfs/dbraw/zinc/60/14/72/551601472.db2.gz DVAWJYQNOBSUGC-UHFFFAOYSA-N 1 2 537.410 5.875 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc3c(c2)OCO3)c(OC)cc1Cl ZINC000001428563 551669670 /nfs/dbraw/zinc/66/96/70/551669670.db2.gz IWJPQSHNNWPNKL-RUZDIDTESA-N 1 2 518.957 5.363 50 0 KKAALO COc1ccccc1[C@H]1N(c2ccc(Cl)c(Cl)c2)N=C(C(C)=O)N1c1ccc([NH+]2CCCCC2)cc1 ZINC000002177918 551784165 /nfs/dbraw/zinc/78/41/65/551784165.db2.gz BSKCRYTTXFEHSQ-MUUNZHRXSA-N 1 2 523.464 6.920 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc(Cl)cc3)c2cc1OC ZINC000002320375 552093916 /nfs/dbraw/zinc/09/39/16/552093916.db2.gz UEAIOYLWOXAHDY-UHFFFAOYSA-N 1 2 529.014 5.314 50 0 KKAALO Cc1cc(Br)c(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(Br)c1 ZINC000002663338 552150858 /nfs/dbraw/zinc/15/08/58/552150858.db2.gz YPBYKWLPMZFQNY-ZDUSSCGKSA-N 1 2 571.314 5.593 50 0 KKAALO COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002689663 552157963 /nfs/dbraw/zinc/15/79/63/552157963.db2.gz KCEISOOOHBCREP-DEOSSOPVSA-N 1 2 525.399 5.131 50 0 KKAALO CC[C@@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)Nc1ccccc1F ZINC000002969492 552242770 /nfs/dbraw/zinc/24/27/70/552242770.db2.gz QHKBJXDYYVCUNF-RUZDIDTESA-N 1 2 539.640 5.827 50 0 KKAALO Cc1cccc(CN2c3ccccc3S/C(=C/c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)C2=O)c1 ZINC000003061456 552282431 /nfs/dbraw/zinc/28/24/31/552282431.db2.gz JTYLGUXXWOVUKN-JBASAIQMSA-N 1 2 546.696 6.032 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2)N1CCN(c2cccc[nH+]2)CC1 ZINC000003063402 552284113 /nfs/dbraw/zinc/28/41/13/552284113.db2.gz IYFMMVFILVXBKK-BRPDVVIDSA-N 1 2 550.659 5.863 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1OC(F)F)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003290248 552340456 /nfs/dbraw/zinc/34/04/56/552340456.db2.gz KEOQOCGDTXNETG-GDLZYMKVSA-N 1 2 533.582 7.399 50 0 KKAALO Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000003648815 552401706 /nfs/dbraw/zinc/40/17/06/552401706.db2.gz OCZMIHYGOUNUHL-UHFFFAOYSA-N 1 2 510.358 5.458 50 0 KKAALO COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661433 552407407 /nfs/dbraw/zinc/40/74/07/552407407.db2.gz LPENJPSCQRYZJO-IOWSJCHKSA-N 1 2 550.634 5.059 50 0 KKAALO COc1cc(Br)ccc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004787319 552482121 /nfs/dbraw/zinc/48/21/21/552482121.db2.gz OKCWZCWHAZGAMQ-VWLOTQADSA-N 1 2 517.427 6.352 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12 ZINC000004788233 552482680 /nfs/dbraw/zinc/48/26/80/552482680.db2.gz BITATFAVNLETJB-SZPZYZBQSA-N 1 2 531.676 5.232 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=[NH+][C@H]3c2ccc(OC)cc2)cc1 ZINC000006171143 552558587 /nfs/dbraw/zinc/55/85/87/552558587.db2.gz JRWLMHFGXHHMFR-ZCOLXPDDSA-N 1 2 567.755 7.401 50 0 KKAALO CC(C)(C)c1ccc(Cn2cc[nH+]c2/C=C(/OC(=O)c2ccccc2Br)c2ccccc2Br)cc1 ZINC000008400304 553004211 /nfs/dbraw/zinc/00/42/11/553004211.db2.gz JYLOZOWIWISYEV-NLRVBDNBSA-N 1 2 594.347 8.109 50 0 KKAALO COc1ccc(CCNC(=O)CSc2nc3ccc(Nc4nc(N5CCCCC5)[nH+]c(N5CCCCC5)n4)cc3s2)cc1OC ZINC000008438283 553033576 /nfs/dbraw/zinc/03/35/76/553033576.db2.gz UHWNBAWBSGYSFV-UHFFFAOYSA-N 1 2 648.859 5.674 50 0 KKAALO COc1ccccc1NC(=O)CSc1nc2ccc(Nc3nc(N4CCCCC4)[nH+]c(N4CCCCC4)n3)cc2s1 ZINC000008445155 553053430 /nfs/dbraw/zinc/05/34/30/553053430.db2.gz GNNUGGXFIFACPH-UHFFFAOYSA-N 1 2 590.779 5.945 50 0 KKAALO CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1[C@H](CC)[NH+](C)C ZINC000008685399 553114216 /nfs/dbraw/zinc/11/42/16/553114216.db2.gz AQHSRSGIMWHUPH-INIZCTEOSA-N 1 2 511.536 5.859 50 0 KKAALO Cc1cc(C)nc(SC[C@@H](O)[N@@H+](Cc2ccccc2C)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695711 553123008 /nfs/dbraw/zinc/12/30/08/553123008.db2.gz LNDKGSDLRVKVEI-MUUNZHRXSA-N 1 2 547.769 5.722 50 0 KKAALO Cc1cc(C)nc(SC[C@@H](O)[N@H+](Cc2ccccc2C)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)n1 ZINC000008695711 553123009 /nfs/dbraw/zinc/12/30/09/553123009.db2.gz LNDKGSDLRVKVEI-MUUNZHRXSA-N 1 2 547.769 5.722 50 0 KKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(N(C)c3ccccc3)cc2)c(C)c1 ZINC000008892113 553176124 /nfs/dbraw/zinc/17/61/24/553176124.db2.gz LDYONPAWAZQPPG-WJOKGBTCSA-N 1 2 513.645 7.349 50 0 KKAALO COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000009776252 553305414 /nfs/dbraw/zinc/30/54/14/553305414.db2.gz ROKARSMTKHHIHX-LOYHVIPDSA-N 1 2 524.665 5.052 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)[C@H]3[C@@H](C=C(C)C)C3(C)C)c2cc1OC ZINC000012363878 553359478 /nfs/dbraw/zinc/35/94/78/553359478.db2.gz XYFLARFQYOZJGT-LYZGTLIUSA-N 1 2 504.627 6.037 50 0 KKAALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(I)cc2)n2c3ccccc3[nH+]c2N1 ZINC000012416629 553365064 /nfs/dbraw/zinc/36/50/64/553365064.db2.gz XZHPKGYRUDPBLY-QFIPXVFZSA-N 1 2 506.347 5.569 50 0 KKAALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(I)cc2)n2c3ccccc3[nH+]c2N1 ZINC000012416631 553365078 /nfs/dbraw/zinc/36/50/78/553365078.db2.gz XZHPKGYRUDPBLY-JOCHJYFZSA-N 1 2 506.347 5.569 50 0 KKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3cccc4ccccc43)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524748 553383705 /nfs/dbraw/zinc/38/37/05/553383705.db2.gz QKTNKMWGZAVWOA-DIPNUNPCSA-N 1 2 507.662 9.325 50 0 KKAALO CCc1[nH+]c2ccccc2n1CC(=O)OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 ZINC000012559596 553393953 /nfs/dbraw/zinc/39/39/53/553393953.db2.gz WBRCECHMHGCZSV-AREMUKBSSA-N 1 2 507.384 5.712 50 0 KKAALO O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012561142 553394605 /nfs/dbraw/zinc/39/46/05/553394605.db2.gz QBEYKJBOYZAAJZ-UHFFFAOYSA-N 1 2 511.647 5.035 50 0 KKAALO CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000013121310 553449413 /nfs/dbraw/zinc/44/94/13/553449413.db2.gz IIEUVUUKGRGYOY-UHFFFAOYSA-N 1 2 523.655 6.159 50 0 KKAALO CCC(C)(C)c1ccc(OCCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C(C)(C)CC)c1 ZINC000013303911 553458140 /nfs/dbraw/zinc/45/81/40/553458140.db2.gz BLLUGXVKSVBJEL-UHFFFAOYSA-N 1 2 522.730 6.294 50 0 KKAALO Cc1cccc(-c2cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c3cc(Br)ccc3n2)c1 ZINC000013320726 553458471 /nfs/dbraw/zinc/45/84/71/553458471.db2.gz PFWCEUQBGHGNBX-UHFFFAOYSA-N 1 2 506.469 5.992 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000013584517 553476116 /nfs/dbraw/zinc/47/61/16/553476116.db2.gz APGPFMWEWCRIEW-KIHHCIJBSA-N 1 2 504.373 5.148 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000013584517 553476117 /nfs/dbraw/zinc/47/61/17/553476117.db2.gz APGPFMWEWCRIEW-KIHHCIJBSA-N 1 2 504.373 5.148 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000013779078 553490453 /nfs/dbraw/zinc/49/04/53/553490453.db2.gz CBXVJIZIQOPZFU-NDBXHCKUSA-N 1 2 503.385 5.387 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000013779078 553490454 /nfs/dbraw/zinc/49/04/54/553490454.db2.gz CBXVJIZIQOPZFU-NDBXHCKUSA-N 1 2 503.385 5.387 50 0 KKAALO CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CC[N@@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000013815401 553492673 /nfs/dbraw/zinc/49/26/73/553492673.db2.gz HBAJJGLXFFHEFI-LHKSUUPMSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CC[N@H+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000013815401 553492675 /nfs/dbraw/zinc/49/26/75/553492675.db2.gz HBAJJGLXFFHEFI-LHKSUUPMSA-N 1 2 526.699 5.119 50 0 biogenic,in-vitro KKAALO CC(C)(C)[C@H]([C@@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000015135357 553528418 /nfs/dbraw/zinc/52/84/18/553528418.db2.gz FCSMPNCJPCLUFF-KYPHJKQUSA-N 1 2 521.069 5.358 50 0 KKAALO Cc1ccc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@@H]2c2ccc(N(C)c3ccccc3)cc2)c(C)c1 ZINC000016284911 553558623 /nfs/dbraw/zinc/55/86/23/553558623.db2.gz DYACKZRFQMZEEZ-WJOKGBTCSA-N 1 2 513.645 7.458 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1C1CCCCC1)c1ccc(F)c(Oc2ccccc2)c1 ZINC000020123764 553590953 /nfs/dbraw/zinc/59/09/53/553590953.db2.gz RKYPFRYHIFPQBL-WNJJXGMVSA-N 1 2 506.618 6.183 50 0 KKAALO Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5C[C@H](C)C[C@@H](C)C5)cc(C)c4c3)C[C@@H]2C)cc1 ZINC000020138745 553594376 /nfs/dbraw/zinc/59/43/76/553594376.db2.gz IZBPIFGXLDPJGZ-MZKUHISZSA-N 1 2 541.740 5.790 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(Br)cc3)c2cc1OC ZINC000070672511 553602510 /nfs/dbraw/zinc/60/25/10/553602510.db2.gz ZOGHTIACACMXAX-UHFFFAOYSA-N 1 2 537.410 5.875 50 0 biogenic KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000070686508 553605337 /nfs/dbraw/zinc/60/53/37/553605337.db2.gz PNDSHIATOJKPKN-ZGZOUGAKSA-N 1 2 562.851 5.117 50 0 biogenic KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000070686508 553605339 /nfs/dbraw/zinc/60/53/39/553605339.db2.gz PNDSHIATOJKPKN-ZGZOUGAKSA-N 1 2 562.851 5.117 50 0 biogenic KKAALO O=S(=O)(c1ccc(Br)c2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019733285 553615707 /nfs/dbraw/zinc/61/57/07/553615707.db2.gz RDAQPAPESFBDGG-UHFFFAOYSA-N 1 2 521.480 5.698 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019791146 553616667 /nfs/dbraw/zinc/61/66/67/553616667.db2.gz WAZDFUVVJORODA-WOJBJXKFSA-N 1 2 521.946 5.294 50 0 KKAALO O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3)c1ccccc1 ZINC000019851199 553624154 /nfs/dbraw/zinc/62/41/54/553624154.db2.gz QYBUFHQALGRGIO-UHFFFAOYSA-N 1 2 523.683 5.981 50 0 KKAALO O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](Cc1ccccc1)C3)c1ccccc1 ZINC000019851199 553624156 /nfs/dbraw/zinc/62/41/56/553624156.db2.gz QYBUFHQALGRGIO-UHFFFAOYSA-N 1 2 523.683 5.981 50 0 KKAALO Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020282549 553631355 /nfs/dbraw/zinc/63/13/55/553631355.db2.gz BOTLOICFSWDPDA-UHFFFAOYSA-N 1 2 504.034 5.070 50 0 KKAALO CCn1c2nnc(SCc3ccccc3F)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020310214 553637109 /nfs/dbraw/zinc/63/71/09/553637109.db2.gz ONDOJMSDXXJHQD-UHFFFAOYSA-N 1 2 505.644 5.115 50 0 KKAALO CCn1c2nnc(SCc3ccccc3F)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020310214 553637111 /nfs/dbraw/zinc/63/71/11/553637111.db2.gz ONDOJMSDXXJHQD-UHFFFAOYSA-N 1 2 505.644 5.115 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc(Cl)cc2)C[N@@H+](C)CC4)cc1 ZINC000019940125 553638144 /nfs/dbraw/zinc/63/81/44/553638144.db2.gz YRTQMNZNJIZBIN-UHFFFAOYSA-N 1 2 512.056 5.072 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc(Cl)cc2)C[N@H+](C)CC4)cc1 ZINC000019940125 553638146 /nfs/dbraw/zinc/63/81/46/553638146.db2.gz YRTQMNZNJIZBIN-UHFFFAOYSA-N 1 2 512.056 5.072 50 0 KKAALO COc1ccc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)cc1COc1ccccc1Br ZINC000020028485 553663853 /nfs/dbraw/zinc/66/38/53/553663853.db2.gz WBZVBAPKSALCAH-UHFFFAOYSA-N 1 2 511.416 5.121 50 0 KKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1cccc(Cl)c1C)CC(C)(C)O2 ZINC000020725647 553689982 /nfs/dbraw/zinc/68/99/82/553689982.db2.gz RZTPPWGFXBSIAY-XMMPIXPASA-N 1 2 518.123 5.681 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888703 553690021 /nfs/dbraw/zinc/69/00/21/553690021.db2.gz ZKLSVVSNZGPHRI-UKILVPOCSA-N 1 2 760.898 5.485 50 0 biogenic KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000085888703 553690028 /nfs/dbraw/zinc/69/00/28/553690028.db2.gz ZKLSVVSNZGPHRI-UKILVPOCSA-N 1 2 760.898 5.485 50 0 biogenic KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(Cl)cc3OC)oc21 ZINC000020729900 553691464 /nfs/dbraw/zinc/69/14/64/553691464.db2.gz KEARBSBGXGJDFZ-SFHVURJKSA-N 1 2 518.079 5.586 50 0 KKAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)[C@@H](c3ccccc3)C3CCCC3)cc12 ZINC000020108709 553691425 /nfs/dbraw/zinc/69/14/25/553691425.db2.gz ZFZHOARIBNBSCC-LJAQVGFWSA-N 1 2 506.654 5.572 50 0 KKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C(F)(F)F)c3)oc21 ZINC000020730107 553691484 /nfs/dbraw/zinc/69/14/84/553691484.db2.gz CUAFOZYZYZMUQO-SFHVURJKSA-N 1 2 521.605 5.943 50 0 KKAALO CC[C@H]([NH2+]CCc1c[nH]c[nH+]1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000095483239 553702116 /nfs/dbraw/zinc/70/21/16/553702116.db2.gz FVYDEFFRIPCAPW-WMZHIEFXSA-N 1 2 525.103 5.395 50 0 KKAALO O=C(Nc1ccc(Br)cn1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158986 553708084 /nfs/dbraw/zinc/70/80/84/553708084.db2.gz RFAIXMCYZBMULK-UHFFFAOYSA-N 1 2 508.395 5.236 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1Br ZINC000022023206 553722885 /nfs/dbraw/zinc/72/28/85/553722885.db2.gz GEGZVBFYPXPOMF-VWLOTQADSA-N 1 2 502.836 6.276 50 0 KKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1Br ZINC000022023206 553722889 /nfs/dbraw/zinc/72/28/89/553722889.db2.gz GEGZVBFYPXPOMF-VWLOTQADSA-N 1 2 502.836 6.276 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1cccc(OCc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276662 553733501 /nfs/dbraw/zinc/73/35/01/553733501.db2.gz ALNDEIMPDWHHFW-AREMUKBSSA-N 1 2 518.057 5.371 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276860 553733843 /nfs/dbraw/zinc/73/38/43/553733843.db2.gz QYDUCBUILSKCID-VWLOTQADSA-N 1 2 504.030 5.584 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Cl)c3)c3ccccc32)cc1 ZINC000096277485 553734304 /nfs/dbraw/zinc/73/43/04/553734304.db2.gz NBQVBHKUUQPTCD-MUUNZHRXSA-N 1 2 532.084 5.322 50 0 KKAALO Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)ccc1F ZINC000096281819 553737468 /nfs/dbraw/zinc/73/74/68/553737468.db2.gz PKVOABJESXHKBI-UHFFFAOYSA-N 1 2 514.567 6.530 50 0 KKAALO Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)ccc1F ZINC000096281819 553737469 /nfs/dbraw/zinc/73/74/69/553737469.db2.gz PKVOABJESXHKBI-UHFFFAOYSA-N 1 2 514.567 6.530 50 0 KKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(OC)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096287456 553738273 /nfs/dbraw/zinc/73/82/73/553738273.db2.gz NSZXDADRRZOEGE-UHFFFAOYSA-N 1 2 510.663 5.946 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000096288282 553739475 /nfs/dbraw/zinc/73/94/75/553739475.db2.gz OFYOFUHRLDGGAV-UHFFFAOYSA-N 1 2 516.645 5.943 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)C(C)C)CC3)n2c1 ZINC000096288338 553739749 /nfs/dbraw/zinc/73/97/49/553739749.db2.gz RXCARXPBURIZFA-UHFFFAOYSA-N 1 2 521.492 6.584 50 0 KKAALO CC[N@@H+]1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 ZINC000022610519 553748583 /nfs/dbraw/zinc/74/85/83/553748583.db2.gz DKABGSPYUDRSPI-UHFFFAOYSA-N 1 2 511.694 5.205 50 0 KKAALO CC[N@H+]1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 ZINC000022610519 553748584 /nfs/dbraw/zinc/74/85/84/553748584.db2.gz DKABGSPYUDRSPI-UHFFFAOYSA-N 1 2 511.694 5.205 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852763 553761518 /nfs/dbraw/zinc/76/15/18/553761518.db2.gz GIGNOQGLTXEEIJ-SANMLTNESA-N 1 2 530.097 5.955 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc3)sc2c1 ZINC000022927407 553767321 /nfs/dbraw/zinc/76/73/21/553767321.db2.gz VCLNWMDGPHIYAU-FQEVSTJZSA-N 1 2 514.651 5.145 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc3)sc2c1 ZINC000022927403 553767392 /nfs/dbraw/zinc/76/73/92/553767392.db2.gz VCLNWMDGPHIYAU-HXUWFJFHSA-N 1 2 514.651 5.145 50 0 KKAALO CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153726 553770769 /nfs/dbraw/zinc/77/07/69/553770769.db2.gz RLSDNJJJZFIKKK-UHFFFAOYSA-N 1 2 519.450 5.807 50 0 KKAALO CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153726 553770771 /nfs/dbraw/zinc/77/07/71/553770771.db2.gz RLSDNJJJZFIKKK-UHFFFAOYSA-N 1 2 519.450 5.807 50 0 KKAALO O=C(NC1CCCCC1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023305446 553772350 /nfs/dbraw/zinc/77/23/50/553772350.db2.gz XLDGYIUSWDUSTD-VWLOTQADSA-N 1 2 524.027 6.277 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023424929 553775104 /nfs/dbraw/zinc/77/51/04/553775104.db2.gz VWGZUICVLZRUEP-SKCUWOTOSA-N 1 2 509.046 5.218 50 0 KKAALO CC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023427469 553775347 /nfs/dbraw/zinc/77/53/47/553775347.db2.gz NDPMXDAEJDAZCV-NDEPHWFRSA-N 1 2 506.046 5.959 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023429888 553775614 /nfs/dbraw/zinc/77/56/14/553775614.db2.gz PFWBXJGBFOKXFN-XMMPIXPASA-N 1 2 500.426 5.113 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023433288 553776113 /nfs/dbraw/zinc/77/61/13/553776113.db2.gz WAFNTPYDJMCIEA-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023433997 553776177 /nfs/dbraw/zinc/77/61/77/553776177.db2.gz MLPCNFMZXAENQJ-HHHXNRCGSA-N 1 2 507.030 5.151 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000023437418 553777073 /nfs/dbraw/zinc/77/70/73/553777073.db2.gz IIXXZSVRTJRAIS-MUUNZHRXSA-N 1 2 509.046 5.382 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000023437419 553777332 /nfs/dbraw/zinc/77/73/32/553777332.db2.gz IIXXZSVRTJRAIS-NDEPHWFRSA-N 1 2 509.046 5.382 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccccc3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000023438578 553777716 /nfs/dbraw/zinc/77/77/16/553777716.db2.gz XJJODRJRUIOZPQ-HHHXNRCGSA-N 1 2 522.045 5.543 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)OCc2ccc(C)cc2)c1 ZINC000023439765 553777942 /nfs/dbraw/zinc/77/79/42/553777942.db2.gz SDRKKVXRZIHHPB-GDLZYMKVSA-N 1 2 519.642 5.128 50 0 KKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440029 553778233 /nfs/dbraw/zinc/77/82/33/553778233.db2.gz ZWUKGRNSQHADBY-RUZDIDTESA-N 1 2 506.927 5.612 50 0 KKAALO O=C(c1cccc(F)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023441367 553778876 /nfs/dbraw/zinc/77/88/76/553778876.db2.gz PIVGBLSJVQPBJM-VWLOTQADSA-N 1 2 520.954 6.214 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(OC)cc3OC)CC2)OCc2cccc(Cl)c2)c1 ZINC000023446110 553780329 /nfs/dbraw/zinc/78/03/29/553780329.db2.gz HXTLEUSXIPDFMC-NDEPHWFRSA-N 1 2 525.045 5.082 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000023446574 553780550 /nfs/dbraw/zinc/78/05/50/553780550.db2.gz JXJSXIWKYIAEDE-UHFFFAOYSA-N 1 2 514.638 5.201 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023448974 553781373 /nfs/dbraw/zinc/78/13/73/553781373.db2.gz DJOGROGCXADLFV-VWLOTQADSA-N 1 2 519.494 5.566 50 0 KKAALO O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947994 553790240 /nfs/dbraw/zinc/79/02/40/553790240.db2.gz OHGAFUBYEWEBFU-FGZHOGPDSA-N 1 2 548.407 5.264 50 0 KKAALO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947998 553790437 /nfs/dbraw/zinc/79/04/37/553790437.db2.gz KVVWAMHPEAZFCU-IFMALSPDSA-N 1 2 548.407 5.264 50 0 KKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948265 553792638 /nfs/dbraw/zinc/79/26/38/553792638.db2.gz NWOVIAPDVOTLMI-UHFFFAOYSA-N 1 2 560.448 5.360 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2ccc(Cl)cc2)c1 ZINC000025145686 553795052 /nfs/dbraw/zinc/79/50/52/553795052.db2.gz MUDQCSMYXNAJMO-PMERELPUSA-N 1 2 515.053 6.218 50 0 KKAALO Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000025149504 553796054 /nfs/dbraw/zinc/79/60/54/553796054.db2.gz CTHYPDIEXYHCRG-UHFFFAOYSA-N 1 2 506.528 5.689 50 0 KKAALO CCn1cc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000097949649 553802559 /nfs/dbraw/zinc/80/25/59/553802559.db2.gz USFGEBXPFGBGIC-UHFFFAOYSA-N 1 2 549.716 5.089 50 0 KKAALO CCC[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(CCc4ccccc4)c(=O)c32)C1 ZINC000097950992 553806523 /nfs/dbraw/zinc/80/65/23/553806523.db2.gz CRTWSOUFCTWOFE-UHFFFAOYSA-N 1 2 538.138 6.097 50 0 KKAALO CCC[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(CCc4ccccc4)c(=O)c32)C1 ZINC000097950992 553806525 /nfs/dbraw/zinc/80/65/25/553806525.db2.gz CRTWSOUFCTWOFE-UHFFFAOYSA-N 1 2 538.138 6.097 50 0 KKAALO Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)c1 ZINC000097951467 553809048 /nfs/dbraw/zinc/80/90/48/553809048.db2.gz MWUGFKRUYAOPTK-UHFFFAOYSA-N 1 2 537.710 6.289 50 0 KKAALO Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)c1 ZINC000097951467 553809051 /nfs/dbraw/zinc/80/90/51/553809051.db2.gz MWUGFKRUYAOPTK-UHFFFAOYSA-N 1 2 537.710 6.289 50 0 KKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000025575415 553810440 /nfs/dbraw/zinc/81/04/40/553810440.db2.gz ZGWANJDTAOWWJF-DNQXCXABSA-N 1 2 511.796 6.460 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(C2CCCCC2)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000097951860 553811779 /nfs/dbraw/zinc/81/17/79/553811779.db2.gz ZZDWNXVFHDPPKY-UHFFFAOYSA-N 1 2 540.502 6.114 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)CSc4[nH+]cnc5c4cnn5-c4ccc(Cl)cc4)cc3)sc2c1 ZINC000097954925 553826712 /nfs/dbraw/zinc/82/67/12/553826712.db2.gz JDQNIEOVAJFXAD-UHFFFAOYSA-N 1 2 543.077 6.785 50 0 KKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2c(Br)cc(C)cc2Br)cc1 ZINC000097954972 553827117 /nfs/dbraw/zinc/82/71/17/553827117.db2.gz LNFSCEPUURBNAK-UHFFFAOYSA-N 1 2 547.276 5.688 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097955927 553834874 /nfs/dbraw/zinc/83/48/74/553834874.db2.gz NZPKXMCXKKYAFM-DVECNPPMSA-N 1 2 631.820 8.862 50 0 KKAALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097955928 553835227 /nfs/dbraw/zinc/83/52/27/553835227.db2.gz NZPKXMCXKKYAFM-BWKCVOFOSA-N 1 2 631.820 8.862 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)/C(=C/c4ccc(C(F)(F)F)cc4)Sc4ccccc43)CC2)c(OC)c1OC ZINC000029749955 553853171 /nfs/dbraw/zinc/85/31/71/553853171.db2.gz GWHFNQCHKUUQBU-IMRQLAEWSA-N 1 2 627.685 5.555 50 0 KKAALO COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1 ZINC000033078181 553908731 /nfs/dbraw/zinc/90/87/31/553908731.db2.gz PBSHUMHVTNUNEL-UHFFFAOYSA-N 1 2 502.040 5.290 50 0 KKAALO COc1ccc(-c2nc(CSc3nc4c(c(=O)[nH]3)C[N@@H+](Cc3ccc(Cl)cc3)CC4)c(C)o2)cc1 ZINC000033267984 553919444 /nfs/dbraw/zinc/91/94/44/553919444.db2.gz RFYSTJIGPMFFLK-UHFFFAOYSA-N 1 2 509.031 5.658 50 0 KKAALO COc1ccc(-c2nc(CSc3nc4c(c(=O)[nH]3)C[N@H+](Cc3ccc(Cl)cc3)CC4)c(C)o2)cc1 ZINC000033267984 553919440 /nfs/dbraw/zinc/91/94/40/553919440.db2.gz RFYSTJIGPMFFLK-UHFFFAOYSA-N 1 2 509.031 5.658 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H](CCCCCC[C@@H](C[NH+]1CCOCC1)C(=O)c1ccc(F)cc1)CN1CCOCC1 ZINC000033354606 553930541 /nfs/dbraw/zinc/93/05/41/553930541.db2.gz FFACPLKHJXURMY-NSOVKSMOSA-N 1 2 556.694 5.268 50 0 KKAALO CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)c1cccc(C)c1 ZINC000033356342 553940586 /nfs/dbraw/zinc/94/05/86/553940586.db2.gz DCPBBGSCKNBIFN-UHFFFAOYSA-N 1 2 595.729 5.649 50 0 KKAALO O=C(CSC1=[NH+][C@@H](c2ccc(Cl)cc2)C2=C(N1)C(=Cc1ccc(Cl)cc1)CCC2)N(c1ccccc1)c1ccccc1 ZINC000097970822 553958691 /nfs/dbraw/zinc/95/86/91/553958691.db2.gz WAIFNGKSWMBSPX-RGTGXQSKSA-N 1 2 610.610 9.613 50 0 KKAALO C[NH+]1CCN(C(=O)C[C@@H](c2ccc(OCCc3ccccc3)cc2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000097971888 553963677 /nfs/dbraw/zinc/96/36/77/553963677.db2.gz JJVATRULDIVWJQ-LJAQVGFWSA-N 1 2 604.703 5.789 50 0 biogenic KKAALO CC(=O)C1(c2ccccc2)CC[NH+](Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)CC1 ZINC000034685480 553986595 /nfs/dbraw/zinc/98/65/95/553986595.db2.gz CRZKVASMUMGKBG-UHFFFAOYSA-N 1 2 501.574 5.215 50 0 KKAALO COc1cc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4OC)c3C2)cc(OC)c1 ZINC000034755613 553999195 /nfs/dbraw/zinc/99/91/95/553999195.db2.gz QJOOYRBZXLMHEM-UHFFFAOYSA-N 1 2 504.631 5.089 50 0 KKAALO COc1cc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4OC)c3C2)cc(OC)c1 ZINC000034755613 553999201 /nfs/dbraw/zinc/99/92/01/553999201.db2.gz QJOOYRBZXLMHEM-UHFFFAOYSA-N 1 2 504.631 5.089 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)Cc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768884 554003181 /nfs/dbraw/zinc/00/31/81/554003181.db2.gz GGMMKVRZCZMSTI-UHFFFAOYSA-N 1 2 506.650 5.173 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)Cc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768884 554003183 /nfs/dbraw/zinc/00/31/83/554003183.db2.gz GGMMKVRZCZMSTI-UHFFFAOYSA-N 1 2 506.650 5.173 50 0 KKAALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)COc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768908 554003188 /nfs/dbraw/zinc/00/31/88/554003188.db2.gz BZSIYLGCAZCFDH-UHFFFAOYSA-N 1 2 522.649 5.009 50 0 KKAALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)COc4ccccc4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768908 554003192 /nfs/dbraw/zinc/00/31/92/554003192.db2.gz BZSIYLGCAZCFDH-UHFFFAOYSA-N 1 2 522.649 5.009 50 0 KKAALO Cc1[nH+]c2cc(N[P@](=O)(/C=C(/Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)ccc2n1-c1ccccc1 ZINC000097983615 554010365 /nfs/dbraw/zinc/01/03/65/554010365.db2.gz FBOZETJRUJRTRJ-LKZLBIQXSA-N 1 2 544.422 9.499 50 0 KKAALO Cc1[nH+]c2cc(N[P@@](=O)(/C=C(/Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)ccc2n1-c1ccccc1 ZINC000097983615 554010366 /nfs/dbraw/zinc/01/03/66/554010366.db2.gz FBOZETJRUJRTRJ-LKZLBIQXSA-N 1 2 544.422 9.499 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829975 554013845 /nfs/dbraw/zinc/01/38/45/554013845.db2.gz YLLGKDSXFASREE-LGGPFLRQSA-N 1 2 534.701 5.723 50 0 KKAALO CC(C)c1ccc(NC(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829975 554013847 /nfs/dbraw/zinc/01/38/47/554013847.db2.gz YLLGKDSXFASREE-LGGPFLRQSA-N 1 2 534.701 5.723 50 0 KKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3ccc(I)cc3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000097984523 554017444 /nfs/dbraw/zinc/01/74/44/554017444.db2.gz CQGSODXACFPJRE-MGBGTMOVSA-N 1 2 569.471 8.387 50 0 KKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3ccc(Br)cc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000097984560 554017496 /nfs/dbraw/zinc/01/74/96/554017496.db2.gz SKGVSLLJKQLNPV-UMSFTDKQSA-N 1 2 536.498 8.935 50 0 KKAALO COc1ccc([C@@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000097987855 554027538 /nfs/dbraw/zinc/02/75/38/554027538.db2.gz MZJNDHPLMQCTFJ-MHZLTWQESA-N 1 2 541.677 5.010 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915532 554029827 /nfs/dbraw/zinc/02/98/27/554029827.db2.gz VHTJJLVCOBJCOA-MHZLTWQESA-N 1 2 523.471 5.482 50 0 KKAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cnc(-c4ccc5c(c4)OCO5)nc3Nc3cccc(F)c3)CC2)cc1 ZINC000034921978 554031970 /nfs/dbraw/zinc/03/19/70/554031970.db2.gz QKUGWKWRUUZEFT-UHFFFAOYSA-N 1 2 525.584 5.021 50 0 KKAALO Fc1ccc(CSc2nc3ccc(Nc4nc(N5CCOCC5)[nH+]c(N5CCOCC5)n4)cc3s2)c2ccccc12 ZINC000097995735 554037031 /nfs/dbraw/zinc/03/70/31/554037031.db2.gz NYRDUAVEQLJZBQ-UHFFFAOYSA-N 1 2 589.722 5.483 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1)n1c2ccccc2c2c1CCCC2 ZINC000097995716 554037049 /nfs/dbraw/zinc/03/70/49/554037049.db2.gz FGESYZSVFQGHNV-UHFFFAOYSA-N 1 2 642.811 5.164 50 0 KKAALO Clc1ccc(C[NH+]2CCN(c3nc(N4CCCCCC4)nc4c3cnn4-c3ccccc3)CC2)c(Cl)c1 ZINC000097997881 554041109 /nfs/dbraw/zinc/04/11/09/554041109.db2.gz JRAHIUHTPJIBTO-UHFFFAOYSA-N 1 2 536.511 5.825 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)C(C)(C)Oc3ccc(Br)cc3)c2cc1OC ZINC000098005226 554057781 /nfs/dbraw/zinc/05/77/81/554057781.db2.gz GXTJIFRXSCZULK-UHFFFAOYSA-N 1 2 595.490 6.419 50 0 KKAALO COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1Br ZINC000098008010 554065367 /nfs/dbraw/zinc/06/53/67/554065367.db2.gz GNZVLGMBNPYDBI-VWLOTQADSA-N 1 2 583.870 6.406 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000035815636 554078248 /nfs/dbraw/zinc/07/82/48/554078248.db2.gz WZOLLYILIWGIRH-UHFFFAOYSA-N 1 2 523.746 7.302 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000035815636 554078251 /nfs/dbraw/zinc/07/82/51/554078251.db2.gz WZOLLYILIWGIRH-UHFFFAOYSA-N 1 2 523.746 7.302 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815630 554078317 /nfs/dbraw/zinc/07/83/17/554078317.db2.gz LKCZUZLLIXQPCG-VWLOTQADSA-N 1 2 511.735 7.204 50 0 KKAALO CC[C@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815630 554078312 /nfs/dbraw/zinc/07/83/12/554078312.db2.gz LKCZUZLLIXQPCG-VWLOTQADSA-N 1 2 511.735 7.204 50 0 KKAALO COC(=O)[C@H](C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843665 554082117 /nfs/dbraw/zinc/08/21/17/554082117.db2.gz HEWDEMUELIPVGH-IBGZPJMESA-N 1 2 518.485 5.566 50 0 KKAALO COC(=O)[C@H](C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843665 554082119 /nfs/dbraw/zinc/08/21/19/554082119.db2.gz HEWDEMUELIPVGH-IBGZPJMESA-N 1 2 518.485 5.566 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887753 554088787 /nfs/dbraw/zinc/08/87/87/554088787.db2.gz IVYOZLDVMLPMEU-UHFFFAOYSA-N 1 2 522.493 5.684 50 0 KKAALO Cc1nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035888135 554089084 /nfs/dbraw/zinc/08/90/84/554089084.db2.gz NCYIHMZMEDMRCX-UHFFFAOYSA-N 1 2 520.121 6.939 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000035888548 554089418 /nfs/dbraw/zinc/08/94/18/554089418.db2.gz JAZAYWIHDJOHOZ-ACMAXOTASA-N 1 2 517.595 6.566 50 0 KKAALO Cc1cccc(-c2nc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035891175 554090370 /nfs/dbraw/zinc/09/03/70/554090370.db2.gz AMUNOPIGAVLTPM-UHFFFAOYSA-N 1 2 500.668 5.548 50 0 KKAALO COc1ccc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1OC ZINC000035891476 554090652 /nfs/dbraw/zinc/09/06/52/554090652.db2.gz UHJXREDBFKQOCC-FJVHPZGUSA-N 1 2 523.677 5.575 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(C)[nH+]3)cc2)C1 ZINC000098014998 554094902 /nfs/dbraw/zinc/09/49/02/554094902.db2.gz HQXJWJBZHBQXCV-SANMLTNESA-N 1 2 592.762 5.189 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccccc5F)CC4)cc(CC)[nH+]3)cc2)CC1 ZINC000098015001 554094922 /nfs/dbraw/zinc/09/49/22/554094922.db2.gz WQYWGLPYUKNCMP-UHFFFAOYSA-N 1 2 591.753 5.212 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)c2)CC1 ZINC000098015228 554097179 /nfs/dbraw/zinc/09/71/79/554097179.db2.gz ZZBMTIDQMGRJQV-UHFFFAOYSA-N 1 2 627.733 5.838 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NC[C@H]3CCCO3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015322 554098091 /nfs/dbraw/zinc/09/80/91/554098091.db2.gz YOFFRZKIJZAICG-AREMUKBSSA-N 1 2 585.696 5.640 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000035955849 554107807 /nfs/dbraw/zinc/10/78/07/554107807.db2.gz JJQOFRPDOZBJML-UHFFFAOYSA-N 1 2 589.739 5.561 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000035955849 554107803 /nfs/dbraw/zinc/10/78/03/554107803.db2.gz JJQOFRPDOZBJML-UHFFFAOYSA-N 1 2 589.739 5.561 50 0 KKAALO Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cs2)nnc1-c1ccccc1Cl ZINC000098017613 554109351 /nfs/dbraw/zinc/10/93/51/554109351.db2.gz YTQIVVYTXNVQEA-UHFFFAOYSA-N 1 2 635.646 7.256 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019564 554113230 /nfs/dbraw/zinc/11/32/30/554113230.db2.gz UWVRUJWWZGXLOR-UHFFFAOYSA-N 1 2 675.773 7.933 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019564 554113234 /nfs/dbraw/zinc/11/32/34/554113234.db2.gz UWVRUJWWZGXLOR-UHFFFAOYSA-N 1 2 675.773 7.933 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000098019876 554115035 /nfs/dbraw/zinc/11/50/35/554115035.db2.gz JERXZELHDIJDGY-UHFFFAOYSA-N 1 2 541.736 7.379 50 0 KKAALO CC1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000098019876 554115036 /nfs/dbraw/zinc/11/50/36/554115036.db2.gz JERXZELHDIJDGY-UHFFFAOYSA-N 1 2 541.736 7.379 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(C)cc3)n2)CC1 ZINC000098019859 554115038 /nfs/dbraw/zinc/11/50/38/554115038.db2.gz LXESHBGJFVSIRU-UHFFFAOYSA-N 1 2 595.809 7.091 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(C)cc3)n2)CC1 ZINC000098019859 554115039 /nfs/dbraw/zinc/11/50/39/554115039.db2.gz LXESHBGJFVSIRU-UHFFFAOYSA-N 1 2 595.809 7.091 50 0 KKAALO CC(C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1c(F)cccc1F ZINC000098020095 554116543 /nfs/dbraw/zinc/11/65/43/554116543.db2.gz NXZBQAMVSYRVGU-UHFFFAOYSA-N 1 2 544.473 7.235 50 0 KKAALO CC(C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1c(F)cccc1F ZINC000098020095 554116544 /nfs/dbraw/zinc/11/65/44/554116544.db2.gz NXZBQAMVSYRVGU-UHFFFAOYSA-N 1 2 544.473 7.235 50 0 KKAALO CCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)cc1Cl ZINC000098020091 554116585 /nfs/dbraw/zinc/11/65/85/554116585.db2.gz LSKHTFTXALOPAV-UHFFFAOYSA-N 1 2 591.410 8.655 50 0 KKAALO CCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)cc1Cl ZINC000098020091 554116588 /nfs/dbraw/zinc/11/65/88/554116588.db2.gz LSKHTFTXALOPAV-UHFFFAOYSA-N 1 2 591.410 8.655 50 0 KKAALO CC[C@@H]1S[C@H](c2ccccc2Cl)N(CC[NH+]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000098021276 554117727 /nfs/dbraw/zinc/11/77/27/554117727.db2.gz IGBGDKLSUZKRTO-JTHBVZDNSA-N 1 2 541.039 5.561 50 0 KKAALO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cccc(C(F)(F)F)c3)c[nH]c21 ZINC000098022866 554119709 /nfs/dbraw/zinc/11/97/09/554119709.db2.gz BAKMTLGHXJPMKF-AREMUKBSSA-N 1 2 563.620 6.344 50 0 KKAALO Cc1[nH+]c2ccccc2n1C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098023104 554120248 /nfs/dbraw/zinc/12/02/48/554120248.db2.gz JELPLDZLSLGJAG-KRWDZBQOSA-N 1 2 607.233 5.723 50 0 KKAALO CN1CCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000036023971 554139922 /nfs/dbraw/zinc/13/99/22/554139922.db2.gz DMFHBTBWADDSPL-UHFFFAOYSA-N 1 2 513.686 5.086 50 0 KKAALO CN1CCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000036023971 554139927 /nfs/dbraw/zinc/13/99/27/554139927.db2.gz DMFHBTBWADDSPL-UHFFFAOYSA-N 1 2 513.686 5.086 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)[nH+]1 ZINC000036053828 554158739 /nfs/dbraw/zinc/15/87/39/554158739.db2.gz XRWLOJPMZITQNB-UHFFFAOYSA-N 1 2 517.630 5.066 50 0 KKAALO O=C(NC[C@@H]1CCCO1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000036072590 554170268 /nfs/dbraw/zinc/17/02/68/554170268.db2.gz FPKRLKCTNFJMKX-QFIPXVFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(NC[C@@H]1CCCO1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000036072590 554170269 /nfs/dbraw/zinc/17/02/69/554170269.db2.gz FPKRLKCTNFJMKX-QFIPXVFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000098050215 554173246 /nfs/dbraw/zinc/17/32/46/554173246.db2.gz SQAQMURKIMYPOZ-KNFYQODVSA-N 1 2 651.092 6.183 50 0 KKAALO OC(c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(F)c2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036202983 554200817 /nfs/dbraw/zinc/20/08/17/554200817.db2.gz NIDHVJKOSKLHBX-UHFFFAOYSA-N 1 2 503.520 6.777 50 0 KKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(F)c2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036202983 554200820 /nfs/dbraw/zinc/20/08/20/554200820.db2.gz NIDHVJKOSKLHBX-UHFFFAOYSA-N 1 2 503.520 6.777 50 0 KKAALO COc1ccc(Oc2c(C[N@@H+](Cc3ccco3)C[C@@H](O)COCC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302500 554212274 /nfs/dbraw/zinc/21/22/74/554212274.db2.gz GOBJVNAOZNIKSJ-RUZDIDTESA-N 1 2 519.642 5.610 50 0 KKAALO COc1ccc(Oc2c(C[N@H+](Cc3ccco3)C[C@@H](O)COCC(C)C)c(C)nn2-c2ccccc2)cc1 ZINC000036302500 554212277 /nfs/dbraw/zinc/21/22/77/554212277.db2.gz GOBJVNAOZNIKSJ-RUZDIDTESA-N 1 2 519.642 5.610 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036303393 554213400 /nfs/dbraw/zinc/21/34/00/554213400.db2.gz XBKZLHVDDMHSPD-XMMPIXPASA-N 1 2 507.606 5.747 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036303393 554213398 /nfs/dbraw/zinc/21/33/98/554213398.db2.gz XBKZLHVDDMHSPD-XMMPIXPASA-N 1 2 507.606 5.747 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COCC(C)C ZINC000036304707 554214995 /nfs/dbraw/zinc/21/49/95/554214995.db2.gz WMJIEHMHYSRBKI-AREMUKBSSA-N 1 2 503.643 5.910 50 0 KKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COCC(C)C ZINC000036304707 554214997 /nfs/dbraw/zinc/21/49/97/554214997.db2.gz WMJIEHMHYSRBKI-AREMUKBSSA-N 1 2 503.643 5.910 50 0 KKAALO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc(I)ccc1Cl ZINC000100097757 554219279 /nfs/dbraw/zinc/21/92/79/554219279.db2.gz GRBDTQRNFHXBJG-UHFFFAOYSA-N 1 2 600.715 6.826 50 0 KKAALO CCCCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313917 554219389 /nfs/dbraw/zinc/21/93/89/554219389.db2.gz RKLOLMVMITVUQO-RUZDIDTESA-N 1 2 519.642 5.754 50 0 KKAALO CCCCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313917 554219387 /nfs/dbraw/zinc/21/93/87/554219387.db2.gz RKLOLMVMITVUQO-RUZDIDTESA-N 1 2 519.642 5.754 50 0 KKAALO CC1=CC(C)(C)N(C(=O)CSC(=S)N2CC[NH+](C)CC2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000100113261 554222535 /nfs/dbraw/zinc/22/25/35/554222535.db2.gz NCRXOZYOMAHPMP-UHFFFAOYSA-N 1 2 631.911 7.863 50 0 KKAALO COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)cc1 ZINC000037263840 554231380 /nfs/dbraw/zinc/23/13/80/554231380.db2.gz FBXQRUYKAHZGCP-UHFFFAOYSA-N 1 2 506.672 5.314 50 0 KKAALO CCC[C@@H](C(=O)NCCc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037396967 554239774 /nfs/dbraw/zinc/23/97/74/554239774.db2.gz PTOKQIMMXWQMIV-SANMLTNESA-N 1 2 517.645 6.100 50 0 KKAALO CCC[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037396968 554239783 /nfs/dbraw/zinc/23/97/83/554239783.db2.gz PTOKQIMMXWQMIV-AREMUKBSSA-N 1 2 517.645 6.100 50 0 KKAALO COc1ccc(CCNC(=O)[C@H](C)n2c(Cc3cccc(Cl)c3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398199 554240605 /nfs/dbraw/zinc/24/06/05/554240605.db2.gz MIISFBCJGKRTPC-FQEVSTJZSA-N 1 2 506.046 5.834 50 0 KKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2s1 ZINC000037399464 554241637 /nfs/dbraw/zinc/24/16/37/554241637.db2.gz MIQIWCUVKBFZBD-UHFFFAOYSA-N 1 2 502.537 5.487 50 0 KKAALO O=C(c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000053225917 554330097 /nfs/dbraw/zinc/33/00/97/554330097.db2.gz YDBVCLXGUGDDSA-UHFFFAOYSA-N 1 2 544.375 5.136 50 0 KKAALO COc1ccc(CSc2nnc3n2c2sc4c(c2c(=O)n3-c2cccc(C)c2)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000053291562 554332042 /nfs/dbraw/zinc/33/20/42/554332042.db2.gz LXVXERUXYXSHDB-UHFFFAOYSA-N 1 2 579.751 6.263 50 0 KKAALO COc1ccc(CSc2nnc3n2c2sc4c(c2c(=O)n3-c2cccc(C)c2)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000053291562 554332038 /nfs/dbraw/zinc/33/20/38/554332038.db2.gz LXVXERUXYXSHDB-UHFFFAOYSA-N 1 2 579.751 6.263 50 0 KKAALO Cc1nn2c(nc(C)cc2N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1-c1ccc(Cl)cc1 ZINC000054274622 554349087 /nfs/dbraw/zinc/34/90/87/554349087.db2.gz DFRVCSFKLKPSJW-UHFFFAOYSA-N 1 2 500.861 6.296 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)c(Oc2ccccc2)c1 ZINC000059211775 554385074 /nfs/dbraw/zinc/38/50/74/554385074.db2.gz XBBCALUQNGLGAX-HVNZXBJASA-N 1 2 558.606 5.780 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)c(Oc2ccccc2)c1 ZINC000059211777 554385373 /nfs/dbraw/zinc/38/53/73/554385373.db2.gz XBBCALUQNGLGAX-SUYBVONHSA-N 1 2 558.606 5.780 50 0 KKAALO CCCCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000059602957 554409387 /nfs/dbraw/zinc/40/93/87/554409387.db2.gz TUAJHMAGWLIUBH-MUUNZHRXSA-N 1 2 552.643 5.167 50 0 KKAALO CCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100799961 554474497 /nfs/dbraw/zinc/47/44/97/554474497.db2.gz ZTAMFMMZHULSBR-LMSSTIIKSA-N 1 2 518.057 5.168 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccccc3)nc3ccccc31)C[N@@H+](Cc1ccccc1)CC2 ZINC000100817751 554478007 /nfs/dbraw/zinc/47/80/07/554478007.db2.gz WFZDQOYXRGBLSV-UHFFFAOYSA-N 1 2 547.680 6.951 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccccc3)nc3ccccc31)C[N@H+](Cc1ccccc1)CC2 ZINC000100817751 554478012 /nfs/dbraw/zinc/47/80/12/554478012.db2.gz WFZDQOYXRGBLSV-UHFFFAOYSA-N 1 2 547.680 6.951 50 0 KKAALO CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](Cc2ccccc2)C3)cc(OCC)c1OCC ZINC000100817807 554478088 /nfs/dbraw/zinc/47/80/88/554478088.db2.gz MIEMMVINQSKWET-UHFFFAOYSA-N 1 2 538.666 5.541 50 0 KKAALO CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](Cc2ccccc2)C3)cc(OCC)c1OCC ZINC000100817807 554478090 /nfs/dbraw/zinc/47/80/90/554478090.db2.gz MIEMMVINQSKWET-UHFFFAOYSA-N 1 2 538.666 5.541 50 0 KKAALO COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000100862496 554496215 /nfs/dbraw/zinc/49/62/15/554496215.db2.gz HNBUFYZOPLOBCH-ULJHMMPZSA-N 1 2 538.526 5.148 50 0 KKAALO COC(=O)c1sc2nc(C[NH2+]Cc3cccc(Cl)c3)nc(NCc3cccc(Cl)c3)c2c1C ZINC000062646960 554507675 /nfs/dbraw/zinc/50/76/75/554507675.db2.gz UMOIYUACVGALPJ-UHFFFAOYSA-N 1 2 501.439 5.995 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000101009143 554557204 /nfs/dbraw/zinc/55/72/04/554557204.db2.gz LGTPLPVYTOBYJN-MHZLTWQESA-N 1 2 538.044 5.243 50 0 KKAALO COc1ccc(CCN(C)C(=O)c2coc(CN3CC[NH+](Cc4cccc(Oc5ccccc5)c4)CC3)n2)cc1OC ZINC000101076464 554577872 /nfs/dbraw/zinc/57/78/72/554577872.db2.gz MDLJHXDSUKSTJC-UHFFFAOYSA-N 1 2 570.690 5.117 50 0 KKAALO Brc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@H](c2ccco2)N2CCOCC2)cc1 ZINC000101086870 554580841 /nfs/dbraw/zinc/58/08/41/554580841.db2.gz OCTKLSWVPXUORN-XMMPIXPASA-N 1 2 544.453 5.928 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101189846 554670596 /nfs/dbraw/zinc/67/05/96/554670596.db2.gz BPFZBEJGNUWAEY-KKLWWLSJSA-N 1 2 577.725 6.530 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000101189846 554670597 /nfs/dbraw/zinc/67/05/97/554670597.db2.gz BPFZBEJGNUWAEY-KKLWWLSJSA-N 1 2 577.725 6.530 50 0 KKAALO CCOc1cc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc(OCC)c1OCC ZINC000101222507 554687613 /nfs/dbraw/zinc/68/76/13/554687613.db2.gz LZLFJGHQMWZQDM-UHFFFAOYSA-N 1 2 556.667 5.108 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@@H](C)C3)cc(C)c2c1 ZINC000101316214 554723623 /nfs/dbraw/zinc/72/36/23/554723623.db2.gz SUCKHQWFPDEGDE-QZTJIDSGSA-N 1 2 537.502 6.454 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101343019 554736107 /nfs/dbraw/zinc/73/61/07/554736107.db2.gz CBXVJIZIQOPZFU-NGSHPTGOSA-N 1 2 503.385 5.387 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101343019 554736110 /nfs/dbraw/zinc/73/61/10/554736110.db2.gz CBXVJIZIQOPZFU-NGSHPTGOSA-N 1 2 503.385 5.387 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000101391704 554755538 /nfs/dbraw/zinc/75/55/38/554755538.db2.gz PYLVCAIEJWIMAF-ZEQKJWHPSA-N 1 2 525.962 5.414 50 0 KKAALO FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@H](c2ccco2)N2CCOCC2)c1 ZINC000101426082 554768711 /nfs/dbraw/zinc/76/87/11/554768711.db2.gz RMUNTPINRAFCNY-XMMPIXPASA-N 1 2 533.554 6.185 50 0 KKAALO Cc1ccc(C)c(CN2c3cc(C(=O)NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)ccc3[S@@](=O)c3ccccc3C2=O)c1 ZINC000101455158 554776873 /nfs/dbraw/zinc/77/68/73/554776873.db2.gz WOKNPOOLXMQDGY-USYZEHPZSA-N 1 2 627.210 5.836 50 0 KKAALO COC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1C ZINC000101475277 554782000 /nfs/dbraw/zinc/78/20/00/554782000.db2.gz JPMGDUXEMPWEOR-MHZLTWQESA-N 1 2 558.025 5.821 50 0 KKAALO COC(=O)c1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1C ZINC000101475279 554782005 /nfs/dbraw/zinc/78/20/05/554782005.db2.gz JPMGDUXEMPWEOR-HHHXNRCGSA-N 1 2 558.025 5.821 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000101477352 554782588 /nfs/dbraw/zinc/78/25/88/554782588.db2.gz FCTHHXOFFKFAJH-HHHXNRCGSA-N 1 2 558.025 5.903 50 0 KKAALO CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000101477658 554782890 /nfs/dbraw/zinc/78/28/90/554782890.db2.gz UPPPACAIKZJGRO-IHLOFXLRSA-N 1 2 564.126 5.408 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)CC3)nc2cc1Br ZINC000101582952 554800868 /nfs/dbraw/zinc/80/08/68/554800868.db2.gz AMNZBOGAWMLQPJ-QZTJIDSGSA-N 1 2 537.568 5.158 50 0 KKAALO COc1ccc(Br)cc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000101583984 554801245 /nfs/dbraw/zinc/80/12/45/554801245.db2.gz DXQOODPBWDPOGG-UHFFFAOYSA-N 1 2 551.460 5.528 50 0 KKAALO O=C(Nc1ccc(Br)cc1F)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000101585632 554801387 /nfs/dbraw/zinc/80/13/87/554801387.db2.gz ZNAFNJRCUBDWJW-UHFFFAOYSA-N 1 2 525.397 5.980 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)cc1 ZINC000101619814 554807797 /nfs/dbraw/zinc/80/77/97/554807797.db2.gz ZMDGHRKDXCMPMP-UHFFFAOYSA-N 1 2 596.653 7.156 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000101619754 554807843 /nfs/dbraw/zinc/80/78/43/554807843.db2.gz LYEAYURZBRIUQW-UHFFFAOYSA-N 1 2 612.652 6.856 50 0 KKAALO CC(=O)c1ccc(-c2ccc([C@@H]3c4c(C)nn(-c5ccccc5)c4[NH+]=C4N(Cc5ccccc5)c5ccccc5N43)o2)cc1 ZINC000101620393 554809103 /nfs/dbraw/zinc/80/91/03/554809103.db2.gz DSTCJCOASIEZHO-PGUFJCEWSA-N 1 2 575.672 8.261 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)NCc3ccccc3)c2)[nH+]1 ZINC000101653696 554817841 /nfs/dbraw/zinc/81/78/41/554817841.db2.gz YHINXJRCMZCIMP-UHFFFAOYSA-N 1 2 577.676 6.353 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101670264 554823583 /nfs/dbraw/zinc/82/35/83/554823583.db2.gz OMPBQKVPXHDZAL-BYSIJJKSSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101670264 554823584 /nfs/dbraw/zinc/82/35/84/554823584.db2.gz OMPBQKVPXHDZAL-BYSIJJKSSA-N 1 2 566.872 5.970 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc(OC)c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101670458 554823731 /nfs/dbraw/zinc/82/37/31/554823731.db2.gz AQRNOAMLJKHOFE-UOWMXVQPSA-N 1 2 570.645 6.076 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc(OC)c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101670458 554823732 /nfs/dbraw/zinc/82/37/32/554823732.db2.gz AQRNOAMLJKHOFE-UOWMXVQPSA-N 1 2 570.645 6.076 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000101672593 554826055 /nfs/dbraw/zinc/82/60/55/554826055.db2.gz XTCJKEOGQONHSE-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000101672593 554826058 /nfs/dbraw/zinc/82/60/58/554826058.db2.gz XTCJKEOGQONHSE-CXNUKBDRSA-N 1 2 556.618 5.686 50 0 KKAALO Cc1ccc(C(=O)Nc2ccc3c(cc(C(=O)NCC[NH+]4CCOCC4)n3Cc3ccc(C(C)(C)C)cc3)c2)cc1C ZINC000101757763 554836285 /nfs/dbraw/zinc/83/62/85/554836285.db2.gz UFTKKJWMAKJFBN-UHFFFAOYSA-N 1 2 566.746 5.918 50 0 KKAALO O=C(c1ccc(N2CCCCC2)cc1)N1CCC[C@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000101773098 554837605 /nfs/dbraw/zinc/83/76/05/554837605.db2.gz RWUFYEKNXAQYDR-HKBQPEDESA-N 1 2 567.778 5.321 50 0 KKAALO COc1cccc(C[N@@H+]2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)c1 ZINC000101819366 554840181 /nfs/dbraw/zinc/84/01/81/554840181.db2.gz VVWLACZZZBYDNO-UIOOFZCWSA-N 1 2 532.735 5.711 50 0 KKAALO COc1cccc(C[N@H+]2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)c1 ZINC000101819366 554840184 /nfs/dbraw/zinc/84/01/84/554840184.db2.gz VVWLACZZZBYDNO-UIOOFZCWSA-N 1 2 532.735 5.711 50 0 KKAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)ccc1F ZINC000101877644 554845898 /nfs/dbraw/zinc/84/58/98/554845898.db2.gz CJGDAUNSDCZSBG-UHFFFAOYSA-N 1 2 540.517 5.528 50 0 KKAALO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102038992 554869346 /nfs/dbraw/zinc/86/93/46/554869346.db2.gz NFBXIPRFXFBQON-JOCHJYFZSA-N 1 2 577.591 5.252 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142491 554888581 /nfs/dbraw/zinc/88/85/81/554888581.db2.gz KBILBONHFYCCEF-AREMUKBSSA-N 1 2 533.883 6.371 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102141848 554888590 /nfs/dbraw/zinc/88/85/90/554888590.db2.gz QYTSVOZLMXWZEF-SANMLTNESA-N 1 2 567.435 6.493 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102143100 554888905 /nfs/dbraw/zinc/88/89/05/554888905.db2.gz HATOPJCCWYANKY-AREMUKBSSA-N 1 2 535.418 5.753 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl ZINC000102238723 554902321 /nfs/dbraw/zinc/90/23/21/554902321.db2.gz GNNVXWHJWCUJHC-RUZDIDTESA-N 1 2 627.491 5.764 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl ZINC000102238723 554902323 /nfs/dbraw/zinc/90/23/23/554902323.db2.gz GNNVXWHJWCUJHC-RUZDIDTESA-N 1 2 627.491 5.764 50 0 KKAALO O=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000102384450 554918513 /nfs/dbraw/zinc/91/85/13/554918513.db2.gz BSWGBMBMGIHUFU-NDEPHWFRSA-N 1 2 566.668 5.278 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438690 554928914 /nfs/dbraw/zinc/92/89/14/554928914.db2.gz BNKSMNUMXUZSKY-AXEVPAOMSA-N 1 2 576.052 6.086 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438690 554928916 /nfs/dbraw/zinc/92/89/16/554928916.db2.gz BNKSMNUMXUZSKY-AXEVPAOMSA-N 1 2 576.052 6.086 50 0 KKAALO COc1ccc(C(O)=C2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438690 554928917 /nfs/dbraw/zinc/92/89/17/554928917.db2.gz BNKSMNUMXUZSKY-AXEVPAOMSA-N 1 2 576.052 6.086 50 0 KKAALO COc1ccc(C(O)=C2[C@@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102438690 554928919 /nfs/dbraw/zinc/92/89/19/554928919.db2.gz BNKSMNUMXUZSKY-AXEVPAOMSA-N 1 2 576.052 6.086 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3cccc(Cl)c3)n2)CC1 ZINC000102565213 554969697 /nfs/dbraw/zinc/96/96/97/554969697.db2.gz UMPGSKQIMSPURY-UHFFFAOYSA-N 1 2 616.227 7.436 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3cccc(Cl)c3)n2)CC1 ZINC000102565213 554969699 /nfs/dbraw/zinc/96/96/99/554969699.db2.gz UMPGSKQIMSPURY-UHFFFAOYSA-N 1 2 616.227 7.436 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000102588387 554973505 /nfs/dbraw/zinc/97/35/05/554973505.db2.gz VVSYZUVJILOPAQ-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000102588387 554973507 /nfs/dbraw/zinc/97/35/07/554973507.db2.gz VVSYZUVJILOPAQ-CXNUKBDRSA-N 1 2 574.608 5.825 50 0 KKAALO O=C(c1cc(F)ccc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591327 554973775 /nfs/dbraw/zinc/97/37/75/554973775.db2.gz FFZLXWKACVOLOX-VWLOTQADSA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591381 554974153 /nfs/dbraw/zinc/97/41/53/554974153.db2.gz HCFVVNNWADCXAY-VWLOTQADSA-N 1 2 571.854 7.382 50 0 KKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591832 554974246 /nfs/dbraw/zinc/97/42/46/554974246.db2.gz ZOOWLKOEPVFAGZ-AREMUKBSSA-N 1 2 534.981 6.143 50 0 KKAALO CC(=O)N1CCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c(C)c(C)[nH+]3)cc2)CC1 ZINC000102614992 554984212 /nfs/dbraw/zinc/98/42/12/554984212.db2.gz JVPOCABSCVXMCB-UHFFFAOYSA-N 1 2 612.722 5.035 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)cc1 ZINC000102680346 555005291 /nfs/dbraw/zinc/00/52/91/555005291.db2.gz UIVXQKBPQQNHLQ-PPHZAIPVSA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)cc1 ZINC000102680346 555005293 /nfs/dbraw/zinc/00/52/93/555005293.db2.gz UIVXQKBPQQNHLQ-PPHZAIPVSA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1 ZINC000102680356 555005360 /nfs/dbraw/zinc/00/53/60/555005360.db2.gz VZNMCWZUEFPQPO-RCRUUEGKSA-N 1 2 545.749 5.375 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@H](C)C2)cc1 ZINC000102680356 555005362 /nfs/dbraw/zinc/00/53/62/555005362.db2.gz VZNMCWZUEFPQPO-RCRUUEGKSA-N 1 2 545.749 5.375 50 0 KKAALO CC(=O)N1CCC(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)CC1 ZINC000102681106 555005646 /nfs/dbraw/zinc/00/56/46/555005646.db2.gz ITHACUPTHWIFEN-AREMUKBSSA-N 1 2 552.037 5.019 50 0 KKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000102713175 555017743 /nfs/dbraw/zinc/01/77/43/555017743.db2.gz RVYYEGAXVJFCOU-QHCPKHFHSA-N 1 2 576.162 6.546 50 0 KKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000102713175 555017746 /nfs/dbraw/zinc/01/77/46/555017746.db2.gz RVYYEGAXVJFCOU-QHCPKHFHSA-N 1 2 576.162 6.546 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102748689 555043049 /nfs/dbraw/zinc/04/30/49/555043049.db2.gz SOEUXZMIFLNRQB-APTWKGOFSA-N 1 2 607.707 6.192 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000102809147 555073945 /nfs/dbraw/zinc/07/39/45/555073945.db2.gz JUDVYRGBMAEGEV-UHFFFAOYSA-N 1 2 571.787 6.675 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000102809147 555073948 /nfs/dbraw/zinc/07/39/48/555073948.db2.gz JUDVYRGBMAEGEV-UHFFFAOYSA-N 1 2 571.787 6.675 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@@H](C)CCc3ccccc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000102809554 555074475 /nfs/dbraw/zinc/07/44/75/555074475.db2.gz ACBUZHHQTCIBBZ-VWLOTQADSA-N 1 2 557.760 6.465 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@@H](C)CCc3ccccc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000102809554 555074479 /nfs/dbraw/zinc/07/44/79/555074479.db2.gz ACBUZHHQTCIBBZ-VWLOTQADSA-N 1 2 557.760 6.465 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000102839190 555080778 /nfs/dbraw/zinc/08/07/78/555080778.db2.gz YICKRKLSKURNSU-QUGAMOGWSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000102839190 555080781 /nfs/dbraw/zinc/08/07/81/555080781.db2.gz YICKRKLSKURNSU-QUGAMOGWSA-N 1 2 546.495 5.515 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102842466 555082850 /nfs/dbraw/zinc/08/28/50/555082850.db2.gz LKGGNFCOHFDYCW-RUZDIDTESA-N 1 2 532.468 5.126 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102842466 555082854 /nfs/dbraw/zinc/08/28/54/555082854.db2.gz LKGGNFCOHFDYCW-RUZDIDTESA-N 1 2 532.468 5.126 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102885736 555115744 /nfs/dbraw/zinc/11/57/44/555115744.db2.gz AVWXECWERZSIPH-NDEPHWFRSA-N 1 2 580.512 6.681 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102885752 555116024 /nfs/dbraw/zinc/11/60/24/555116024.db2.gz HGFFVNMRDALMNO-HHHXNRCGSA-N 1 2 614.957 7.335 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3ccccc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000102959296 555174699 /nfs/dbraw/zinc/17/46/99/555174699.db2.gz WGSWJBXPKXOLKP-LJAQVGFWSA-N 1 2 604.103 5.815 50 0 KKAALO CC[N@@H+](Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n(C2CCCCCC2)c1=S ZINC000102991712 555192714 /nfs/dbraw/zinc/19/27/14/555192714.db2.gz JTTFAFWCHQYDBD-UHFFFAOYSA-N 1 2 569.797 5.477 50 0 KKAALO CC[N@H+](Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n(C2CCCCCC2)c1=S ZINC000102991712 555192716 /nfs/dbraw/zinc/19/27/16/555192716.db2.gz JTTFAFWCHQYDBD-UHFFFAOYSA-N 1 2 569.797 5.477 50 0 KKAALO COCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102992693 555193187 /nfs/dbraw/zinc/19/31/87/555193187.db2.gz RKEQHNUBCBRKGD-UHFFFAOYSA-N 1 2 555.788 7.041 50 0 KKAALO COCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000102992693 555193190 /nfs/dbraw/zinc/19/31/90/555193190.db2.gz RKEQHNUBCBRKGD-UHFFFAOYSA-N 1 2 555.788 7.041 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)cc1 ZINC000102992711 555193198 /nfs/dbraw/zinc/19/31/98/555193198.db2.gz YLWRIUVNUOBTTF-UHFFFAOYSA-N 1 2 575.778 7.349 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCc3ccccc3)cs2)cc1 ZINC000102992711 555193201 /nfs/dbraw/zinc/19/32/01/555193201.db2.gz YLWRIUVNUOBTTF-UHFFFAOYSA-N 1 2 575.778 7.349 50 0 KKAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103025419 555215656 /nfs/dbraw/zinc/21/56/56/555215656.db2.gz INMKBLJRVRRQQJ-UHFFFAOYSA-N 1 2 584.363 5.868 50 0 KKAALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC ZINC000103026946 555216742 /nfs/dbraw/zinc/21/67/42/555216742.db2.gz HQNTZCBAWNDREI-HHHXNRCGSA-N 1 2 599.071 5.640 50 0 KKAALO CCOC(=O)CCCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103030107 555218502 /nfs/dbraw/zinc/21/85/02/555218502.db2.gz RADVVYRBUCCSMM-XMMPIXPASA-N 1 2 541.010 5.494 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000103031612 555219646 /nfs/dbraw/zinc/21/96/46/555219646.db2.gz TVMICPGWRZJNHV-SANMLTNESA-N 1 2 533.065 5.061 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103032779 555220404 /nfs/dbraw/zinc/22/04/04/555220404.db2.gz LOYSKHMIGBQPHY-SANMLTNESA-N 1 2 569.045 5.632 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103046109 555228397 /nfs/dbraw/zinc/22/83/97/555228397.db2.gz NIAGIZGMELOCES-AREMUKBSSA-N 1 2 597.055 5.410 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1 ZINC000103077549 555256023 /nfs/dbraw/zinc/25/60/23/555256023.db2.gz KKFGFNCNJXZWSV-UHFFFAOYSA-N 1 2 535.713 7.199 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1 ZINC000103077549 555256025 /nfs/dbraw/zinc/25/60/25/555256025.db2.gz KKFGFNCNJXZWSV-UHFFFAOYSA-N 1 2 535.713 7.199 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1 ZINC000103077599 555256338 /nfs/dbraw/zinc/25/63/38/555256338.db2.gz BWJUESZJRPPMHS-UHFFFAOYSA-N 1 2 551.712 6.899 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1 ZINC000103077599 555256340 /nfs/dbraw/zinc/25/63/40/555256340.db2.gz BWJUESZJRPPMHS-UHFFFAOYSA-N 1 2 551.712 6.899 50 0 KKAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c(Cl)cc1Cl ZINC000103078621 555257267 /nfs/dbraw/zinc/25/72/67/555257267.db2.gz YBCHEQOFFXMEMD-AREMUKBSSA-N 1 2 587.491 6.433 50 0 KKAALO CCOC(=O)c1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(=O)OC)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103078780 555257543 /nfs/dbraw/zinc/25/75/43/555257543.db2.gz RFNGDLKLIUEDIG-MUUNZHRXSA-N 1 2 580.081 5.411 50 0 KKAALO COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103081853 555260933 /nfs/dbraw/zinc/26/09/33/555260933.db2.gz DVJXMKMKIAMCJZ-UHFFFAOYSA-N 1 2 569.938 5.768 50 0 KKAALO O=C(Nc1cc(F)ccc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103092442 555271398 /nfs/dbraw/zinc/27/13/98/555271398.db2.gz ZBYQNQWFKXLOHC-VWLOTQADSA-N 1 2 553.959 6.745 50 0 KKAALO O=C(C1CC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103096117 555274136 /nfs/dbraw/zinc/27/41/36/555274136.db2.gz RMOUOOJEHOJODH-UHFFFAOYSA-N 1 2 539.001 6.395 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccccn3)cs2)cc1 ZINC000103121305 555290519 /nfs/dbraw/zinc/29/05/19/555290519.db2.gz UIJJYQAWDGZWMG-UHFFFAOYSA-N 1 2 546.740 7.001 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccccn3)cs2)cc1 ZINC000103121305 555290520 /nfs/dbraw/zinc/29/05/20/555290520.db2.gz UIJJYQAWDGZWMG-UHFFFAOYSA-N 1 2 546.740 7.001 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000103125186 555293235 /nfs/dbraw/zinc/29/32/35/555293235.db2.gz YFFNKFSGWXAYLQ-XMMPIXPASA-N 1 2 553.483 5.406 50 0 KKAALO O=C(NC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000103125320 555293463 /nfs/dbraw/zinc/29/34/63/555293463.db2.gz PAHNOIQTLNRWNS-RUZDIDTESA-N 1 2 545.989 5.784 50 0 KKAALO O=S(=O)(c1c(F)cccc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103125333 555293541 /nfs/dbraw/zinc/29/35/41/555293541.db2.gz ARUGNANBQLZWCU-DEOSSOPVSA-N 1 2 574.999 5.901 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103127055 555295059 /nfs/dbraw/zinc/29/50/59/555295059.db2.gz BECWFXCELFQDSZ-QLXKLKPCSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103127055 555295060 /nfs/dbraw/zinc/29/50/60/555295060.db2.gz BECWFXCELFQDSZ-QLXKLKPCSA-N 1 2 561.510 5.906 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103128183 555296194 /nfs/dbraw/zinc/29/61/94/555296194.db2.gz ZXALLQLBYCDVNX-SANMLTNESA-N 1 2 528.983 5.121 50 0 KKAALO CCCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@@H+](Cc2ccccc2)C3)nnc1-c1ccc(OC)cc1 ZINC000103134854 555304419 /nfs/dbraw/zinc/30/44/19/555304419.db2.gz LGIKCHDUDODYSK-JOCHJYFZSA-N 1 2 633.840 6.670 50 0 KKAALO CCCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@H+](Cc2ccccc2)C3)nnc1-c1ccc(OC)cc1 ZINC000103134854 555304420 /nfs/dbraw/zinc/30/44/20/555304420.db2.gz LGIKCHDUDODYSK-JOCHJYFZSA-N 1 2 633.840 6.670 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)c1ccccc1 ZINC000103145376 555312905 /nfs/dbraw/zinc/31/29/05/555312905.db2.gz PJEXBORPMCXGHD-WRGQJZOISA-N 1 2 507.703 7.383 50 0 KKAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000103145579 555313068 /nfs/dbraw/zinc/31/30/68/555313068.db2.gz CXJVMGPVQYWODD-SANMLTNESA-N 1 2 620.911 7.604 50 0 KKAALO O=C(NCc1ccccc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103197940 555335766 /nfs/dbraw/zinc/33/57/66/555335766.db2.gz KAJKGKLBAYQBOC-UHFFFAOYSA-N 1 2 566.170 7.951 50 0 KKAALO O=C(NCc1ccccc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103197940 555335767 /nfs/dbraw/zinc/33/57/67/555335767.db2.gz KAJKGKLBAYQBOC-UHFFFAOYSA-N 1 2 566.170 7.951 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000103214020 555340541 /nfs/dbraw/zinc/34/05/41/555340541.db2.gz CLMOOTVWPKVTDR-UHFFFAOYSA-N 1 2 572.753 7.241 50 0 KKAALO COc1ccc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1 ZINC000103255022 555345422 /nfs/dbraw/zinc/34/54/22/555345422.db2.gz YYMUAMKVNVOXCD-UHFFFAOYSA-N 1 2 621.203 6.030 50 0 KKAALO COc1ccc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1 ZINC000103255022 555345424 /nfs/dbraw/zinc/34/54/24/555345424.db2.gz YYMUAMKVNVOXCD-UHFFFAOYSA-N 1 2 621.203 6.030 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103266895 555347358 /nfs/dbraw/zinc/34/73/58/555347358.db2.gz LWSLEWRGQNFZPL-LITSAYRRSA-N 1 2 594.781 6.741 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000103361359 555365164 /nfs/dbraw/zinc/36/51/64/555365164.db2.gz YYSAKWIXFMJETR-DWXRJYCRSA-N 1 2 560.617 5.618 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000103361359 555365169 /nfs/dbraw/zinc/36/51/69/555365169.db2.gz YYSAKWIXFMJETR-DWXRJYCRSA-N 1 2 560.617 5.618 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)c1 ZINC000103371935 555367419 /nfs/dbraw/zinc/36/74/19/555367419.db2.gz GCGIGPZIBUTBBY-POURPWNDSA-N 1 2 552.719 5.835 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)c1 ZINC000103372924 555368033 /nfs/dbraw/zinc/36/80/33/555368033.db2.gz XCTZTEVTUQAZKA-FIBWVYCGSA-N 1 2 566.746 6.143 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103380184 555371455 /nfs/dbraw/zinc/37/14/55/555371455.db2.gz NWXHSCPLVOTFNQ-UHSQPCAPSA-N 1 2 557.138 6.480 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)c1 ZINC000103387520 555374402 /nfs/dbraw/zinc/37/44/02/555374402.db2.gz ZEUUNKHFTUJWAK-UHFFFAOYSA-N 1 2 603.088 7.915 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)CC(C)C)CC2)c1 ZINC000103390721 555376038 /nfs/dbraw/zinc/37/60/38/555376038.db2.gz VCCJNQHLLBKHFZ-UHFFFAOYSA-N 1 2 550.625 6.386 50 0 KKAALO CCc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000103393584 555377852 /nfs/dbraw/zinc/37/78/52/555377852.db2.gz XATBZOVFWBENTR-UHFFFAOYSA-N 1 2 557.686 6.063 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398019 555384322 /nfs/dbraw/zinc/38/43/22/555384322.db2.gz CCMGREURPGYQGR-UHFFFAOYSA-N 1 2 575.034 7.299 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398118 555384607 /nfs/dbraw/zinc/38/46/07/555384607.db2.gz DVQOUOISHKAFQW-UHFFFAOYSA-N 1 2 584.642 6.548 50 0 KKAALO COc1cccc(NC(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)c1 ZINC000103398434 555384842 /nfs/dbraw/zinc/38/48/42/555384842.db2.gz UZSVOBUCGXAQIC-UHFFFAOYSA-N 1 2 573.722 7.241 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398336 555384942 /nfs/dbraw/zinc/38/49/42/555384942.db2.gz KVYAKADTZURUOR-UHFFFAOYSA-N 1 2 593.024 7.438 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000103404695 555390917 /nfs/dbraw/zinc/39/09/17/555390917.db2.gz NRYQOQVGXODULO-UHFFFAOYSA-N 1 2 552.078 6.680 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1cc2cc(NC(=O)c3ccccc3SCc3ccccc3)ccc2n1Cc1cccc(F)c1 ZINC000103408666 555394344 /nfs/dbraw/zinc/39/43/44/555394344.db2.gz RKZPCYXTGJSOEY-UHFFFAOYSA-N 1 2 622.766 6.435 50 0 KKAALO CCS(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103410710 555396522 /nfs/dbraw/zinc/39/65/22/555396522.db2.gz LADYVQDCGQRPNN-UHFFFAOYSA-N 1 2 528.600 5.154 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103418882 555398724 /nfs/dbraw/zinc/39/87/24/555398724.db2.gz IIALHWAMGXPJOE-UHFFFAOYSA-N 1 2 552.625 6.303 50 0 KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1 ZINC000103421090 555401958 /nfs/dbraw/zinc/40/19/58/555401958.db2.gz LBYXIZGSEJXJQV-DHUJRADRSA-N 1 2 603.763 6.248 50 0 KKAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103436889 555418240 /nfs/dbraw/zinc/41/82/40/555418240.db2.gz WWWHNUFNKONJCW-VWLOTQADSA-N 1 2 573.464 6.125 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000103522439 555427261 /nfs/dbraw/zinc/42/72/61/555427261.db2.gz GLLHIFQTIAZWGQ-WGTZDZHJSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000103522439 555427263 /nfs/dbraw/zinc/42/72/63/555427263.db2.gz GLLHIFQTIAZWGQ-WGTZDZHJSA-N 1 2 566.872 5.970 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000103532644 555432922 /nfs/dbraw/zinc/43/29/22/555432922.db2.gz OREUHWJXLLJEAM-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000103532644 555432924 /nfs/dbraw/zinc/43/29/24/555432924.db2.gz OREUHWJXLLJEAM-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103537929 555436704 /nfs/dbraw/zinc/43/67/04/555436704.db2.gz GJKPHDMNCVZQEB-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103537929 555436707 /nfs/dbraw/zinc/43/67/07/555436707.db2.gz GJKPHDMNCVZQEB-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO C[C@@H]1S[C@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000103555569 555445750 /nfs/dbraw/zinc/44/57/50/555445750.db2.gz HTSLORJIJDNBKV-JRPXNJEYSA-N 1 2 532.109 5.920 50 0 KKAALO O=C(CCNc1ccc([NH2+]CCC(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 ZINC000103691053 555462785 /nfs/dbraw/zinc/46/27/85/555462785.db2.gz VNSYMVGYMCOGDF-UHFFFAOYSA-N 1 2 530.260 6.581 50 0 KKAALO CC(C)(C)c1cc(CCC(=O)Nc2c3c([nH+]c4ccccc42)N(Cc2ccccc2)CC3)cc(C(C)(C)C)c1O ZINC000029218909 562006923 /nfs/dbraw/zinc/00/69/23/562006923.db2.gz MPLDFJRNLRSHLV-UHFFFAOYSA-N 1 2 535.732 7.669 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288044 571361544 /nfs/dbraw/zinc/36/15/44/571361544.db2.gz BSKCIARFZJDADB-HDHDNLQWSA-N 1 2 614.698 6.474 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288044 571361545 /nfs/dbraw/zinc/36/15/45/571361545.db2.gz BSKCIARFZJDADB-HDHDNLQWSA-N 1 2 614.698 6.474 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288093 571361548 /nfs/dbraw/zinc/36/15/48/571361548.db2.gz HEZOLSWARVYMRV-JWXXLELASA-N 1 2 584.672 6.466 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288093 571361549 /nfs/dbraw/zinc/36/15/49/571361549.db2.gz HEZOLSWARVYMRV-JWXXLELASA-N 1 2 584.672 6.466 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288130 571361600 /nfs/dbraw/zinc/36/16/00/571361600.db2.gz NZTUBLJDNCPHMP-KCQQKVKYSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288130 571361601 /nfs/dbraw/zinc/36/16/01/571361601.db2.gz NZTUBLJDNCPHMP-KCQQKVKYSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288130 571361602 /nfs/dbraw/zinc/36/16/02/571361602.db2.gz NZTUBLJDNCPHMP-KCQQKVKYSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288130 571361603 /nfs/dbraw/zinc/36/16/03/571361603.db2.gz NZTUBLJDNCPHMP-KCQQKVKYSA-N 1 2 555.634 5.852 50 0 KKAALO CC(C)(C)c1ccc(Cn2cc[nH+]c2/C=C(\OC(=O)c2ccccc2Br)c2ccccc2Br)cc1 ZINC000103933741 571370243 /nfs/dbraw/zinc/37/02/43/571370243.db2.gz JYLOZOWIWISYEV-ITYLOYPMSA-N 1 2 594.347 8.109 50 0 KKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1 ZINC000107072465 571419706 /nfs/dbraw/zinc/41/97/06/571419706.db2.gz UPEZMYQDAMRFRK-DHUJRADRSA-N 1 2 587.764 6.547 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000108822745 571426693 /nfs/dbraw/zinc/42/66/93/571426693.db2.gz QEEAAQGDILYPHQ-MHZLTWQESA-N 1 2 535.610 5.679 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c([C@H](C)[N@@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150391945 571474179 /nfs/dbraw/zinc/47/41/79/571474179.db2.gz LVLMETMKVIETEQ-QFIPXVFZSA-N 1 2 757.935 6.156 50 0 KKAALO COc1cccc(-n2c(O)c(C(c3ccc(OC)c([C@H](C)[N@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=S)c1 ZINC000150391945 571474180 /nfs/dbraw/zinc/47/41/80/571474180.db2.gz LVLMETMKVIETEQ-QFIPXVFZSA-N 1 2 757.935 6.156 50 0 KKAALO COc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000150423487 571488726 /nfs/dbraw/zinc/48/87/26/571488726.db2.gz SYLJGKOXQDFRPQ-UHFFFAOYSA-N 1 2 652.014 6.599 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000150451602 571503001 /nfs/dbraw/zinc/50/30/01/571503001.db2.gz KXBKDRLGUCGTAD-UHFFFAOYSA-N 1 2 790.968 5.903 50 0 KKAALO O=C(COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1)N1c2ccccc2CCc2ccccc21 ZINC000150483960 571514609 /nfs/dbraw/zinc/51/46/09/571514609.db2.gz DASDGBSFRUSGME-UMSFTDKQSA-N 1 2 704.874 5.775 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150506146 571519230 /nfs/dbraw/zinc/51/92/30/571519230.db2.gz OCDAZTPKOPRZMK-UHFFFAOYSA-N 1 2 632.733 7.408 50 0 KKAALO COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3OC)C3C(=O)C2[C@H](c2cccc(OC)c2OC)[NH2+][C@@H]3c2cccc(OC)c2OC)c1OC ZINC000150642460 571524791 /nfs/dbraw/zinc/52/47/91/571524791.db2.gz VAYXHRUVUUPVJG-LLSWJAHXSA-N 1 2 684.786 6.028 50 0 KKAALO COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643639 571524882 /nfs/dbraw/zinc/52/48/82/571524882.db2.gz GXYVTBBTLKNGRI-HKBQPEDESA-N 1 2 760.942 7.443 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2)cc1 ZINC000169680894 571557333 /nfs/dbraw/zinc/55/73/33/571557333.db2.gz YKEPPFFAEHBKMI-XRHLQHRESA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2)cc1 ZINC000169680894 571557334 /nfs/dbraw/zinc/55/73/34/571557334.db2.gz YKEPPFFAEHBKMI-XRHLQHRESA-N 1 2 558.531 5.384 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000229605389 572155712 /nfs/dbraw/zinc/15/57/12/572155712.db2.gz GUASAZBYALXHIT-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000229605389 572155715 /nfs/dbraw/zinc/15/57/15/572155715.db2.gz GUASAZBYALXHIT-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229634541 572158489 /nfs/dbraw/zinc/15/84/89/572158489.db2.gz DTXLLFCDICIPLB-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229634541 572158493 /nfs/dbraw/zinc/15/84/93/572158493.db2.gz DTXLLFCDICIPLB-YRAGKPRHSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000229650419 572159078 /nfs/dbraw/zinc/15/90/78/572159078.db2.gz YDZOTJGZNGXXPI-IZJWOVIGSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000229650419 572159079 /nfs/dbraw/zinc/15/90/79/572159079.db2.gz YDZOTJGZNGXXPI-IZJWOVIGSA-N 1 2 591.063 6.339 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000245245644 572217812 /nfs/dbraw/zinc/21/78/12/572217812.db2.gz FMKKTXZITMUIJJ-ZYQDXHPFSA-N 1 2 551.952 5.821 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000245245644 572217814 /nfs/dbraw/zinc/21/78/14/572217814.db2.gz FMKKTXZITMUIJJ-ZYQDXHPFSA-N 1 2 551.952 5.821 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245247197 572220378 /nfs/dbraw/zinc/22/03/78/572220378.db2.gz RHUJKEVBYIBCED-YCAMKHIRSA-N 1 2 571.477 5.878 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245247197 572220379 /nfs/dbraw/zinc/22/03/79/572220379.db2.gz RHUJKEVBYIBCED-YCAMKHIRSA-N 1 2 571.477 5.878 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245309156 572226958 /nfs/dbraw/zinc/22/69/58/572226958.db2.gz BSBDMTLSPORGCU-GKQHHHCTSA-N 1 2 550.014 5.656 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245309156 572226961 /nfs/dbraw/zinc/22/69/61/572226961.db2.gz BSBDMTLSPORGCU-GKQHHHCTSA-N 1 2 550.014 5.656 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245312327 572229976 /nfs/dbraw/zinc/22/99/76/572229976.db2.gz UGXUHDLIPCMGMI-VPBXCIAMSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245312327 572229979 /nfs/dbraw/zinc/22/99/79/572229979.db2.gz UGXUHDLIPCMGMI-VPBXCIAMSA-N 1 2 534.399 5.156 50 0 KKAALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000245325175 572231435 /nfs/dbraw/zinc/23/14/35/572231435.db2.gz CSMVTMSJSPXXCQ-ZZSFFGEESA-N 1 2 553.768 9.623 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245328222 572234827 /nfs/dbraw/zinc/23/48/27/572234827.db2.gz UIOGEXJBGYNMDY-LWSSLDFYSA-N 1 2 555.915 5.652 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245328222 572234829 /nfs/dbraw/zinc/23/48/29/572234829.db2.gz UIOGEXJBGYNMDY-LWSSLDFYSA-N 1 2 555.915 5.652 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccc(OC)cc3)C[C@H]2C)cc1 ZINC000245343251 572238120 /nfs/dbraw/zinc/23/81/20/572238120.db2.gz JQAQQQZHJDOKBZ-SLGOVJDISA-N 1 2 561.748 5.256 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccc(OC)cc3)C[C@H]2C)cc1 ZINC000245343251 572238123 /nfs/dbraw/zinc/23/81/23/572238123.db2.gz JQAQQQZHJDOKBZ-SLGOVJDISA-N 1 2 561.748 5.256 50 0 KKAALO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCc5[nH]c6ccccc6[nH+]5)[C@@]4(C)[C@@H](OC(C)=O)C[C@H]32)C1 ZINC000247645501 572243146 /nfs/dbraw/zinc/24/31/46/572243146.db2.gz KAGXMVQQPAECLR-MNWHBRIISA-N 1 2 548.768 7.264 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247812880 572245211 /nfs/dbraw/zinc/24/52/11/572245211.db2.gz BOKJXXZRQBPMRC-YRAGKPRHSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247812880 572245212 /nfs/dbraw/zinc/24/52/12/572245212.db2.gz BOKJXXZRQBPMRC-YRAGKPRHSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247851075 572246264 /nfs/dbraw/zinc/24/62/64/572246264.db2.gz GZBQTBKLJFKHPL-IDFSYQMWSA-N 1 2 575.020 6.050 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247851075 572246266 /nfs/dbraw/zinc/24/62/66/572246266.db2.gz GZBQTBKLJFKHPL-IDFSYQMWSA-N 1 2 575.020 6.050 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247901694 572248920 /nfs/dbraw/zinc/24/89/20/572248920.db2.gz FZDYDBZLNGWCSE-ZMYUSLNFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000247901694 572248921 /nfs/dbraw/zinc/24/89/21/572248921.db2.gz FZDYDBZLNGWCSE-ZMYUSLNFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248131485 572254752 /nfs/dbraw/zinc/25/47/52/572254752.db2.gz AVMJEHWRTVYLQJ-HATVSKDLSA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248131485 572254753 /nfs/dbraw/zinc/25/47/53/572254753.db2.gz AVMJEHWRTVYLQJ-HATVSKDLSA-N 1 2 570.645 5.994 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248136426 572254949 /nfs/dbraw/zinc/25/49/49/572254949.db2.gz NEYJUINPJFJKDW-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248136426 572254950 /nfs/dbraw/zinc/25/49/50/572254950.db2.gz NEYJUINPJFJKDW-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248149649 572255565 /nfs/dbraw/zinc/25/55/65/572255565.db2.gz VHSJHNMGXXIYGX-JXFTZBDYSA-N 1 2 570.601 5.406 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248149649 572255566 /nfs/dbraw/zinc/25/55/66/572255566.db2.gz VHSJHNMGXXIYGX-JXFTZBDYSA-N 1 2 570.601 5.406 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000248265341 572257527 /nfs/dbraw/zinc/25/75/27/572257527.db2.gz OBBAHLDVTGAGMQ-OOFOQYOKSA-N 1 2 532.684 6.599 50 0 KKAALO CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000248265341 572257528 /nfs/dbraw/zinc/25/75/28/572257528.db2.gz OBBAHLDVTGAGMQ-OOFOQYOKSA-N 1 2 532.684 6.599 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253487789 572290882 /nfs/dbraw/zinc/29/08/82/572290882.db2.gz QEIUSJDXKPHUDP-ZGFYEYRMSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253487789 572290883 /nfs/dbraw/zinc/29/08/83/572290883.db2.gz QEIUSJDXKPHUDP-ZGFYEYRMSA-N 1 2 589.047 6.247 50 0 KKAALO CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253503848 572296233 /nfs/dbraw/zinc/29/62/33/572296233.db2.gz AHKXIQGCXFDYPT-NQIKPWLQSA-N 1 2 527.834 7.662 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247908910 1069846111 /nfs/dbraw/zinc/84/61/11/1069846111.db2.gz JDYLPBHLJDLZSD-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247908910 1069846126 /nfs/dbraw/zinc/84/61/26/1069846126.db2.gz JDYLPBHLJDLZSD-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1OC[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1 ZINC000102499624 1069859679 /nfs/dbraw/zinc/85/96/79/1069859679.db2.gz RCWPSTAYJGRJBY-AREMUKBSSA-N 1 2 548.127 5.910 50 0 KKAALO O=C(c1ccoc1)[C@@H]1[C@@H](C(=O)c2cccc3ccccc32)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101317353 1070957013 /nfs/dbraw/zinc/95/70/13/1070957013.db2.gz LDGDBTYHKDKSTA-CXNUKBDRSA-N 1 2 536.587 6.415 50 0 KKAALO O=C(c1ccoc1)[C@@H]1[C@@H](C(=O)c2cccc3ccccc32)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101317353 1070957022 /nfs/dbraw/zinc/95/70/22/1070957022.db2.gz LDGDBTYHKDKSTA-CXNUKBDRSA-N 1 2 536.587 6.415 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229614600 1071251151 /nfs/dbraw/zinc/25/11/51/1071251151.db2.gz ATNJGEIPAHIXSH-XMFJDCMESA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229614600 1071251158 /nfs/dbraw/zinc/25/11/58/1071251158.db2.gz ATNJGEIPAHIXSH-XMFJDCMESA-N 1 2 586.644 5.694 50 0 KKAALO Cc1[nH]c2c(cccc2C(=O)N2CCC(Oc3cccc(CN4CC[NH+](Cc5cccnc5)CC4)c3)CC2)c1C ZINC000019742093 1072897393 /nfs/dbraw/zinc/89/73/93/1072897393.db2.gz GNIHVJQWFHUYHF-UHFFFAOYSA-N 1 2 537.708 5.181 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700655 551529121 /nfs/dbraw/zinc/52/91/21/551529121.db2.gz QZNRPGVHIVJVTK-UHFFFAOYSA-N 1 2 519.642 6.105 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700655 551529124 /nfs/dbraw/zinc/52/91/24/551529124.db2.gz QZNRPGVHIVJVTK-UHFFFAOYSA-N 1 2 519.642 6.105 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700616 551529146 /nfs/dbraw/zinc/52/91/46/551529146.db2.gz IPPUQCLSUZSDTH-OAQYLSRUSA-N 1 2 533.669 6.035 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700616 551529149 /nfs/dbraw/zinc/52/91/49/551529149.db2.gz IPPUQCLSUZSDTH-OAQYLSRUSA-N 1 2 533.669 6.035 50 0 KKAALO COc1cc(Br)cc2cc(C(=O)Nc3cccc(-c4cn5cccc(C)c5[nH+]4)c3)c(=O)oc21 ZINC000001430447 551669932 /nfs/dbraw/zinc/66/99/32/551669932.db2.gz KIRNUWJYUAWZED-UHFFFAOYSA-N 1 2 504.340 5.440 50 0 KKAALO CCN(CC)c1ccc(Nc2nc(Nc3ccc([NH+](CC)CC)cc3)nc(Sc3nc4ccccc4s3)n2)cc1 ZINC000001830023 551711277 /nfs/dbraw/zinc/71/12/77/551711277.db2.gz OTSTWSJCCLACGB-UHFFFAOYSA-N 1 2 570.792 7.812 50 0 KKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1cccc(Br)c1 ZINC000002249532 551801137 /nfs/dbraw/zinc/80/11/37/551801137.db2.gz YMHQTGKBCNDSEK-PKTZIBPZSA-N 1 2 509.766 6.046 50 0 KKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Cl)cc2)sc2c3CC[N@@H+](Cc3ccccc3)C2)cc1 ZINC000002605235 552135774 /nfs/dbraw/zinc/13/57/74/552135774.db2.gz MDXZHNVEKAMXLL-UHFFFAOYSA-N 1 2 572.155 6.942 50 0 KKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Cl)cc2)sc2c3CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000002605235 552135775 /nfs/dbraw/zinc/13/57/75/552135775.db2.gz MDXZHNVEKAMXLL-UHFFFAOYSA-N 1 2 572.155 6.942 50 0 KKAALO CCOc1ccc2nc(NC(=O)CSc3nnc([C@@H](CC)[NH+](C)C)n3Cc3ccccc3)sc2c1 ZINC000002623383 552138422 /nfs/dbraw/zinc/13/84/22/552138422.db2.gz JCVCILUZMIXTNH-HXUWFJFHSA-N 1 2 510.689 5.078 50 0 KKAALO CCOc1ccc2nc(NC(=O)CSc3nnc([C@H](CC)[NH+](C)C)n3Cc3ccccc3)sc2c1 ZINC000002623382 552138436 /nfs/dbraw/zinc/13/84/36/552138436.db2.gz JCVCILUZMIXTNH-FQEVSTJZSA-N 1 2 510.689 5.078 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002638502 552141781 /nfs/dbraw/zinc/14/17/81/552141781.db2.gz WMINAWSESHWZQM-GFCCVEGCSA-N 1 2 518.392 5.946 50 0 KKAALO CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000002698995 552159558 /nfs/dbraw/zinc/15/95/58/552159558.db2.gz OHCMVVSBJJOXFO-UHFFFAOYSA-N 1 2 501.652 5.097 50 0 KKAALO COc1cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc(OC)c1OC ZINC000002714181 552161298 /nfs/dbraw/zinc/16/12/98/552161298.db2.gz JGFUVRFAKSLSNS-UHFFFAOYSA-N 1 2 520.511 6.876 50 0 KKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2)c1cccc(C)c1 ZINC000002912950 552215538 /nfs/dbraw/zinc/21/55/38/552215538.db2.gz MVDLIEIDGGXHDO-UHFFFAOYSA-N 1 2 570.158 7.606 50 0 KKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2)c1cccc(C)c1 ZINC000002912950 552215543 /nfs/dbraw/zinc/21/55/43/552215543.db2.gz MVDLIEIDGGXHDO-UHFFFAOYSA-N 1 2 570.158 7.606 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(C)c3)n2n1 ZINC000002969354 552242753 /nfs/dbraw/zinc/24/27/53/552242753.db2.gz CGJOUUPFTWSXNJ-UHFFFAOYSA-N 1 2 507.623 5.218 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1 ZINC000003042042 552273187 /nfs/dbraw/zinc/27/31/87/552273187.db2.gz NSFSOZRJWIZFGO-UHFFFAOYSA-N 1 2 540.104 6.545 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1 ZINC000003042042 552273189 /nfs/dbraw/zinc/27/31/89/552273189.db2.gz NSFSOZRJWIZFGO-UHFFFAOYSA-N 1 2 540.104 6.545 50 0 KKAALO Cc1ccccc1CN1c2ccccc2S/C(=C/c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)C1=O ZINC000003063838 552284153 /nfs/dbraw/zinc/28/41/53/552284153.db2.gz ZYFXHPOBWPHKLR-JBASAIQMSA-N 1 2 546.696 6.032 50 0 KKAALO O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000003235238 552316610 /nfs/dbraw/zinc/31/66/10/552316610.db2.gz ZQLVLPJMGWZMOW-UHFFFAOYSA-N 1 2 552.121 5.750 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1c(F)cccc1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003290263 552340434 /nfs/dbraw/zinc/34/04/34/552340434.db2.gz HGPXPFWZYRQQFL-GDLZYMKVSA-N 1 2 520.011 7.591 50 0 KKAALO CCCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nnc1[C@@H](CC)[NH+](C)C ZINC000003440519 552387221 /nfs/dbraw/zinc/38/72/21/552387221.db2.gz WFMUYXJTLFGCBE-GOSISDBHSA-N 1 2 527.547 6.252 50 0 KKAALO Cc1ccc(CN2c3ccccc3O/C(=C/c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)C2=O)cc1 ZINC000003586547 552391801 /nfs/dbraw/zinc/39/18/01/552391801.db2.gz ONKIWXWMJSKOIA-JBASAIQMSA-N 1 2 530.628 5.319 50 0 KKAALO O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1nonc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004064738 552431901 /nfs/dbraw/zinc/43/19/01/552431901.db2.gz DENCTFKVBXQEFA-UHFFFAOYSA-N 1 2 574.685 5.351 50 0 KKAALO COc1cc(Br)ccc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004787316 552482033 /nfs/dbraw/zinc/48/20/33/552482033.db2.gz OKCWZCWHAZGAMQ-RUZDIDTESA-N 1 2 517.427 6.352 50 0 KKAALO CCN(CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1)c1cccc(C)c1 ZINC000004788024 552482382 /nfs/dbraw/zinc/48/23/82/552482382.db2.gz GDCHUVGSVALOKL-UHFFFAOYSA-N 1 2 515.702 5.593 50 0 KKAALO Cc1cccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)C[C@@H]2C)c1 ZINC000004788031 552482661 /nfs/dbraw/zinc/48/26/61/552482661.db2.gz NVEAXJKWVGOCJF-DEOSSOPVSA-N 1 2 513.686 5.298 50 0 KKAALO Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5C[C@H](C)C[C@H](C)C5)cc(C)c4c3)C[C@@H]2C)cc1 ZINC000004788292 552482949 /nfs/dbraw/zinc/48/29/49/552482949.db2.gz IZBPIFGXLDPJGZ-GSLIJJQTSA-N 1 2 541.740 5.790 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000006171653 552558660 /nfs/dbraw/zinc/55/86/60/552558660.db2.gz CVTAFAPREBBBRG-FQEVSTJZSA-N 1 2 552.911 5.122 50 0 KKAALO FC(F)(F)c1cccc(Nc2nc(NCC[NH+]3CCN(c4nc(Nc5cccc(C(F)(F)F)c5)nc(N5CCCCCC5)n4)CC3)nc(N3CCCCCC3)n2)c1 ZINC000008402312 553006447 /nfs/dbraw/zinc/00/64/47/553006447.db2.gz CXYJTTQNVAYSPZ-UHFFFAOYSA-N 1 2 799.873 7.576 50 0 KKAALO CC(C)(C)[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000008442455 553043621 /nfs/dbraw/zinc/04/36/21/553043621.db2.gz FCSMPNCJPCLUFF-USZFVNFHSA-N 1 2 521.069 5.358 50 0 KKAALO COc1cc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc([NH+]3CCCC3)cc2)ccc1OCc1ccccc1 ZINC000008443768 553048047 /nfs/dbraw/zinc/04/80/47/553048047.db2.gz QIFAYGPGRDOMKW-PGUFJCEWSA-N 1 2 560.698 7.111 50 0 KKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(N(C)c3ccccc3)cc2)c(C)c1 ZINC000008892308 553176504 /nfs/dbraw/zinc/17/65/04/553176504.db2.gz LDYONPAWAZQPPG-HKBQPEDESA-N 1 2 513.645 7.349 50 0 KKAALO CC[C@@H](C(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21)c1ccccc1 ZINC000008964907 553194777 /nfs/dbraw/zinc/19/47/77/553194777.db2.gz NQCRBICRTDAJTO-JOCHJYFZSA-N 1 2 500.595 5.992 50 0 biogenic KKAALO Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009246394 553227325 /nfs/dbraw/zinc/22/73/25/553227325.db2.gz MWWSGTRILDGHJC-LFVJCYFKSA-N 1 2 523.420 5.736 50 0 KKAALO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@@H+](Cc3ccccc3Cl)C2)n1 ZINC000011814966 553343438 /nfs/dbraw/zinc/34/34/38/553343438.db2.gz QIPZQHNKUUFPSR-NOZRDPDXSA-N 1 2 537.154 6.355 50 0 KKAALO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@H+](Cc3ccccc3Cl)C2)n1 ZINC000011814966 553343440 /nfs/dbraw/zinc/34/34/40/553343440.db2.gz QIPZQHNKUUFPSR-NOZRDPDXSA-N 1 2 537.154 6.355 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CCC[C@H](COc2ccc(C[N@H+](C)Cc3ccon3)cc2)C1 ZINC000011839578 553343506 /nfs/dbraw/zinc/34/35/06/553343506.db2.gz WZTQCIJNVFDGDZ-NRFANRHFSA-N 1 2 507.034 5.681 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CCC[C@H](COc2ccc(C[N@@H+](C)Cc3ccon3)cc2)C1 ZINC000011839578 553343508 /nfs/dbraw/zinc/34/35/08/553343508.db2.gz WZTQCIJNVFDGDZ-NRFANRHFSA-N 1 2 507.034 5.681 50 0 KKAALO C[N@H+](Cc1cscn1)Cc1cccc(OC2CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)c1 ZINC000011965380 553349731 /nfs/dbraw/zinc/34/97/31/553349731.db2.gz KWKZSFVVDPXWSJ-UHFFFAOYSA-N 1 2 515.654 6.265 50 0 KKAALO C[N@@H+](Cc1cscn1)Cc1cccc(OC2CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)c1 ZINC000011965380 553349733 /nfs/dbraw/zinc/34/97/33/553349733.db2.gz KWKZSFVVDPXWSJ-UHFFFAOYSA-N 1 2 515.654 6.265 50 0 KKAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)C2)cc1 ZINC000012190231 553353542 /nfs/dbraw/zinc/35/35/42/553353542.db2.gz VVSMCOYCWBATGF-QHCPKHFHSA-N 1 2 512.654 5.598 50 0 KKAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)C2)cc1 ZINC000012190231 553353544 /nfs/dbraw/zinc/35/35/44/553353544.db2.gz VVSMCOYCWBATGF-QHCPKHFHSA-N 1 2 512.654 5.598 50 0 KKAALO CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OCC ZINC000012410801 553363144 /nfs/dbraw/zinc/36/31/44/553363144.db2.gz BXMMRZMHJJTDNS-PMERELPUSA-N 1 2 524.665 7.158 50 0 KKAALO COc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000012416640 553365040 /nfs/dbraw/zinc/36/50/40/553365040.db2.gz XBLVQKBMJOHATP-RUZDIDTESA-N 1 2 504.974 5.643 50 0 KKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3ccc(Br)cc3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012524705 553383722 /nfs/dbraw/zinc/38/37/22/553383722.db2.gz ZNQIGKVQNANOMG-XIFFEERXSA-N 1 2 522.471 8.544 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nc3ccccc3o1)C[N@@H+](Cc1ccccc1)CC2 ZINC000012565694 553396789 /nfs/dbraw/zinc/39/67/89/553396789.db2.gz AYFOWGOROKPVKZ-QGZVFWFLSA-N 1 2 521.664 5.744 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nc3ccccc3o1)C[N@H+](Cc1ccccc1)CC2 ZINC000012565694 553396790 /nfs/dbraw/zinc/39/67/90/553396790.db2.gz AYFOWGOROKPVKZ-QGZVFWFLSA-N 1 2 521.664 5.744 50 0 KKAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc43)CC2)o1 ZINC000013321605 553458474 /nfs/dbraw/zinc/45/84/74/553458474.db2.gz SCLKEMITNWLZKE-UHFFFAOYSA-N 1 2 504.428 5.832 50 0 KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccccc1 ZINC000013551703 553470430 /nfs/dbraw/zinc/47/04/30/553470430.db2.gz HAAQSTITSQFWMX-KQWNVCNZSA-N 1 2 509.393 5.427 50 0 KKAALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 ZINC000013640757 553479312 /nfs/dbraw/zinc/47/93/12/553479312.db2.gz KEAYIDVZQFJFFP-UHFFFAOYSA-N 1 2 525.436 5.507 50 0 KKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000014128566 553501213 /nfs/dbraw/zinc/50/12/13/553501213.db2.gz PKGFWYMTFSFWKT-UHFFFAOYSA-N 1 2 505.665 6.020 50 0 KKAALO CCn1c2ccccc2c2cc([C@H]3C(C(=O)Nc4ccc(C)cc4C)=C(C)Nc4[nH+]c5ccccc5n43)ccc21 ZINC000015023610 553527069 /nfs/dbraw/zinc/52/70/69/553527069.db2.gz YRXNWGQQRMGMHB-YTTGMZPUSA-N 1 2 525.656 7.709 50 0 KKAALO CC(C)(C)[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000015135361 553528408 /nfs/dbraw/zinc/52/84/08/553528408.db2.gz FCSMPNCJPCLUFF-GNKBHMEESA-N 1 2 521.069 5.358 50 0 KKAALO CCc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)cc1 ZINC000015276587 553530488 /nfs/dbraw/zinc/53/04/88/553530488.db2.gz NGKQCUZIASTQDZ-HKBQPEDESA-N 1 2 511.691 5.441 50 0 KKAALO CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016036496 553552339 /nfs/dbraw/zinc/55/23/39/553552339.db2.gz NJVWWWQADCHEKH-PCJUZHNZSA-N 1 2 522.774 6.277 50 0 biogenic KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016037776 553552539 /nfs/dbraw/zinc/55/25/39/553552539.db2.gz APGPFMWEWCRIEW-KEZOAJOQSA-N 1 2 504.373 5.148 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016037776 553552542 /nfs/dbraw/zinc/55/25/42/553552542.db2.gz APGPFMWEWCRIEW-KEZOAJOQSA-N 1 2 504.373 5.148 50 0 KKAALO CC[C@@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)n1C1CCCCC1)[NH+](C)C ZINC000016050352 553554983 /nfs/dbraw/zinc/55/49/83/553554983.db2.gz GYBUZUMFWHCYIZ-QFIPXVFZSA-N 1 2 512.749 6.267 50 0 KKAALO CCN(CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@@H](C)C3)cc(C)c2c1)c1cccc(C)c1 ZINC000020138763 553594305 /nfs/dbraw/zinc/59/43/05/553594305.db2.gz PJFDVXIZFFAXDB-JWQCQUIFSA-N 1 2 543.756 6.085 50 0 KKAALO O=C(COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)N1CCCC[C@@H]1c1cccnc1 ZINC000020149420 553594609 /nfs/dbraw/zinc/59/46/09/553594609.db2.gz WMYNSKPHGPRECH-MUUNZHRXSA-N 1 2 527.690 5.928 50 0 KKAALO C[C@H](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070666114 553598258 /nfs/dbraw/zinc/59/82/58/553598258.db2.gz HUNMKYSNJWDJOJ-NTYSHOIQSA-N 1 2 537.789 5.137 50 0 biogenic KKAALO COC(=O)C[C@H]([NH2+][C@@H]1c2ccccc2C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000020169532 553601684 /nfs/dbraw/zinc/60/16/84/553601684.db2.gz HERLTTBSSJXNPR-JDXGNMNLSA-N 1 2 516.638 5.429 50 0 KKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1 ZINC000070672487 553602430 /nfs/dbraw/zinc/60/24/30/553602430.db2.gz LNKVTCNPUSNDHW-UHFFFAOYSA-N 1 2 621.756 5.923 50 0 biogenic KKAALO Clc1cccc([C@@H](c2ccccc2)[NH+]2CCN(Cc3nnc(-c4cccc(Br)c4)o3)CC2)c1 ZINC000020177824 553602805 /nfs/dbraw/zinc/60/28/05/553602805.db2.gz DVPXENCHBZTYIL-RUZDIDTESA-N 1 2 523.862 6.060 50 0 KKAALO CC(C)N(C(=O)CSC1=[NH+][C@@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)c1ccccc1 ZINC000018192046 553608189 /nfs/dbraw/zinc/60/81/89/553608189.db2.gz PJEXBORPMCXGHD-NPJXXVDRSA-N 1 2 507.703 7.383 50 0 KKAALO CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000018195226 553608664 /nfs/dbraw/zinc/60/86/64/553608664.db2.gz LNQQHFNIXQUEOY-UHFFFAOYSA-N 1 2 517.427 5.420 50 0 KKAALO CCn1c2nnc(SCc3ccc(Cl)cc3)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020310231 553637155 /nfs/dbraw/zinc/63/71/55/553637155.db2.gz RYAXHMFETXXFKC-UHFFFAOYSA-N 1 2 522.099 5.630 50 0 KKAALO CCn1c2nnc(SCc3ccc(Cl)cc3)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020310231 553637157 /nfs/dbraw/zinc/63/71/57/553637157.db2.gz RYAXHMFETXXFKC-UHFFFAOYSA-N 1 2 522.099 5.630 50 0 KKAALO Cc1nn(-c2ccccc2C)c2sc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000020389816 553644700 /nfs/dbraw/zinc/64/47/00/553644700.db2.gz QGFDLEBADCCGPV-UHFFFAOYSA-N 1 2 506.675 6.251 50 0 KKAALO Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3N2)cc1 ZINC000019994974 553652929 /nfs/dbraw/zinc/65/29/29/553652929.db2.gz HASKTDQETQLLCM-RTWAWAEBSA-N 1 2 517.983 5.463 50 0 KKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12 ZINC000020532832 553670296 /nfs/dbraw/zinc/67/02/96/553670296.db2.gz YJMQRJZIUQJSKX-UHFFFAOYSA-N 1 2 503.446 7.506 50 0 KKAALO CC(C)c1nc(CN(C)C(=O)N[C@@H](CC[NH+]2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 ZINC000085537014 553682731 /nfs/dbraw/zinc/68/27/31/553682731.db2.gz ZCIGNRJZKPOIKD-CQXVEOKZSA-N 1 2 776.042 6.001 50 0 fda KKAALO COc1ccc(-n2c(O)c(C(c3ccc(OC)c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3)c3c(=O)[nH]c(=S)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000085889051 553690276 /nfs/dbraw/zinc/69/02/76/553690276.db2.gz PFRCZUBCJNQSEK-UKILVPOCSA-N 1 2 820.950 5.502 50 0 biogenic KKAALO COc1ccc(-n2c(O)c(C(c3ccc(OC)c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3)c3c(=O)[nH]c(=S)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000085889051 553690281 /nfs/dbraw/zinc/69/02/81/553690281.db2.gz PFRCZUBCJNQSEK-UKILVPOCSA-N 1 2 820.950 5.502 50 0 biogenic KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C(F)(F)F)c3)oc21 ZINC000020730104 553691564 /nfs/dbraw/zinc/69/15/64/553691564.db2.gz CUAFOZYZYZMUQO-GOSISDBHSA-N 1 2 521.605 5.943 50 0 KKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(Cl)ccc3OC)oc21 ZINC000020730121 553691591 /nfs/dbraw/zinc/69/15/91/553691591.db2.gz HMGBKWYIBYHTMS-GOSISDBHSA-N 1 2 518.079 5.586 50 0 KKAALO CCCC1=Nc2cc(C(=O)NCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)ccc2Sc2ccccc21 ZINC000085962264 553692510 /nfs/dbraw/zinc/69/25/10/553692510.db2.gz IKXPVIXGMYNXQW-UHFFFAOYSA-N 1 2 533.141 6.586 50 0 KKAALO O=C1C([C@@H](c2cccc(Cl)c2)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000090485777 553695289 /nfs/dbraw/zinc/69/52/89/553695289.db2.gz FAMWFOZNIPNNRG-JOCHJYFZSA-N 1 2 506.031 5.317 50 0 KKAALO O=S(=O)(NC[C@H](c1ccccc1)N1CC[NH+]([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000095671072 553707060 /nfs/dbraw/zinc/70/70/60/553707060.db2.gz CUDRXQXFMFWCES-ROJLCIKYSA-N 1 2 673.688 5.350 50 0 KKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2 ZINC000021159014 553708116 /nfs/dbraw/zinc/70/81/16/553708116.db2.gz BBEXPODVEVKCQF-FQEVSTJZSA-N 1 2 514.601 5.089 50 0 KKAALO CC(C)Oc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000021162062 553708346 /nfs/dbraw/zinc/70/83/46/553708346.db2.gz PUTCNSMXXKCBAB-UHFFFAOYSA-N 1 2 500.618 5.544 50 0 KKAALO CC(C)Oc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3F)CC2)cc1 ZINC000021162477 553708642 /nfs/dbraw/zinc/70/86/42/553708642.db2.gz PIOMDTRDOUECLS-UHFFFAOYSA-N 1 2 500.618 5.544 50 0 KKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000021162549 553708680 /nfs/dbraw/zinc/70/86/80/553708680.db2.gz ICPCHLJVZJMTRB-GBDSAGLOSA-N 1 2 514.689 6.161 50 0 KKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c1 ZINC000021162642 553708686 /nfs/dbraw/zinc/70/86/86/553708686.db2.gz TWAURCJNDACKSJ-UHFFFAOYSA-N 1 2 507.682 5.267 50 0 KKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(Br)c3)CC2)cc1 ZINC000021162728 553708836 /nfs/dbraw/zinc/70/88/36/553708836.db2.gz RLDZXCCTUBVQOR-UHFFFAOYSA-N 1 2 517.471 5.688 50 0 KKAALO CCCCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1 ZINC000096021967 553718706 /nfs/dbraw/zinc/71/87/06/553718706.db2.gz GOQMYUSMXBWROS-XIFFEERXSA-N 1 2 539.683 7.977 50 0 KKAALO CCOc1cc(C(=O)N2CCC(N3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C ZINC000096270216 553731642 /nfs/dbraw/zinc/73/16/42/553731642.db2.gz XVBGRTMNFNMINE-UHFFFAOYSA-N 1 2 638.817 5.142 50 0 in-vitro KKAALO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)C3CCCCC3)c3ccccc32)cc1 ZINC000096275614 553732669 /nfs/dbraw/zinc/73/26/69/553732669.db2.gz GXCADBPDUIUNTB-NDEPHWFRSA-N 1 2 503.687 5.201 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000096276419 553733223 /nfs/dbraw/zinc/73/32/23/553733223.db2.gz RSILBHODWHDQGU-UHFFFAOYSA-N 1 2 521.064 6.588 50 0 KKAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(OCc2ccccc2)cc1)NCC[NH+]1CCOCC1 ZINC000096276641 553733462 /nfs/dbraw/zinc/73/34/62/553733462.db2.gz OYXYKIIJMMIAJU-SANMLTNESA-N 1 2 518.057 5.371 50 0 KKAALO CCOc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1 ZINC000096278349 553734885 /nfs/dbraw/zinc/73/48/85/553734885.db2.gz QKCSSDZKBAFWIS-SSEXGKCCSA-N 1 2 525.693 5.367 50 0 KKAALO CCOc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 ZINC000096287522 553738626 /nfs/dbraw/zinc/73/86/26/553738626.db2.gz LQJJWQNMRULAAV-GDLZYMKVSA-N 1 2 529.656 5.198 50 0 KKAALO CCOc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 ZINC000096287523 553738861 /nfs/dbraw/zinc/73/88/61/553738861.db2.gz LQJJWQNMRULAAV-LJAQVGFWSA-N 1 2 529.656 5.198 50 0 KKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccc(Cl)cc4C)cn32)CC1 ZINC000096288328 553739535 /nfs/dbraw/zinc/73/95/35/553739535.db2.gz OQXRXOYRDMLZPM-UHFFFAOYSA-N 1 2 507.465 6.338 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000096288327 553739599 /nfs/dbraw/zinc/73/95/99/553739599.db2.gz SZJZUWOLYOOJDT-UHFFFAOYSA-N 1 2 522.693 6.128 50 0 KKAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096288365 553739829 /nfs/dbraw/zinc/73/98/29/553739829.db2.gz CSUARCABZRDQFJ-UHFFFAOYSA-N 1 2 526.637 5.314 50 0 KKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000096288802 553740873 /nfs/dbraw/zinc/74/08/73/553740873.db2.gz MYJQPOMMICWNSI-UHFFFAOYSA-N 1 2 524.562 6.126 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096288780 553740900 /nfs/dbraw/zinc/74/09/00/553740900.db2.gz WSUZBWUHEKTGOR-UHFFFAOYSA-N 1 2 525.052 6.490 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000096289766 553741991 /nfs/dbraw/zinc/74/19/91/553741991.db2.gz SCKDAWIPYXHGFP-UHFFFAOYSA-N 1 2 522.599 6.213 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000096289763 553742015 /nfs/dbraw/zinc/74/20/15/553742015.db2.gz OONDSKSEECXPCD-UHFFFAOYSA-N 1 2 518.636 6.382 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)CC(C)(C)C)CC4)n3c2)cc1 ZINC000096290059 553742814 /nfs/dbraw/zinc/74/28/14/553742814.db2.gz ALXWBAJLRWGXNE-UHFFFAOYSA-N 1 2 526.656 6.090 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000096291268 553745079 /nfs/dbraw/zinc/74/50/79/553745079.db2.gz IQNPWDSHCVZCRR-UHFFFAOYSA-N 1 2 518.636 6.382 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852764 553761534 /nfs/dbraw/zinc/76/15/34/553761534.db2.gz GIGNOQGLTXEEIJ-AREMUKBSSA-N 1 2 530.097 5.955 50 0 KKAALO Clc1ccc(Cn2ncc3c2ncnc3N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)c(Cl)c1 ZINC000097944133 553768800 /nfs/dbraw/zinc/76/88/00/553768800.db2.gz CWFOSTGJQLZCDN-UHFFFAOYSA-N 1 2 522.267 5.810 50 0 KKAALO CSC1=[NH+][C@@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000023230313 553771665 /nfs/dbraw/zinc/77/16/65/553771665.db2.gz GTFWDVYVSZMRMF-YFIXDKARSA-N 1 2 504.291 7.097 50 0 KKAALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000023402452 553774772 /nfs/dbraw/zinc/77/47/72/553774772.db2.gz SQDZVMRMMMNTHI-NRFANRHFSA-N 1 2 521.752 6.171 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023424935 553775124 /nfs/dbraw/zinc/77/51/24/553775124.db2.gz VWGZUICVLZRUEP-DWACAAAGSA-N 1 2 509.046 5.218 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(OC)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023429324 553775280 /nfs/dbraw/zinc/77/52/80/553775280.db2.gz NTLXXKFDEKDJKD-HHHXNRCGSA-N 1 2 510.034 5.465 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023428578 553775318 /nfs/dbraw/zinc/77/53/18/553775318.db2.gz QMPKWKXYMVYOHX-NHKHRBQYSA-N 1 2 520.073 5.490 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023432882 553775969 /nfs/dbraw/zinc/77/59/69/553775969.db2.gz IOGLYNQIEFQZJY-XMMPIXPASA-N 1 2 500.426 5.113 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023431844 553776040 /nfs/dbraw/zinc/77/60/40/553776040.db2.gz SCDQRZRFEPEDRZ-DEOSSOPVSA-N 1 2 500.426 5.113 50 0 KKAALO O=C(Nc1ccccc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023433971 553776157 /nfs/dbraw/zinc/77/61/57/553776157.db2.gz IVXIBPJKKQPXIK-VWLOTQADSA-N 1 2 517.979 6.466 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023433948 553776209 /nfs/dbraw/zinc/77/62/09/553776209.db2.gz YUQWNJSLGDJSIC-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023435557 553776757 /nfs/dbraw/zinc/77/67/57/553776757.db2.gz XLIHGFFYWYSVCK-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COc1ccccc1NC(=O)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000023437405 553777016 /nfs/dbraw/zinc/77/70/16/553777016.db2.gz DTLQUYBSUZRFNI-AREMUKBSSA-N 1 2 513.560 5.670 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023436560 553777059 /nfs/dbraw/zinc/77/70/59/553777059.db2.gz HGOYMSPGAMRETR-VWLOTQADSA-N 1 2 500.973 5.343 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(C)cc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023437459 553777336 /nfs/dbraw/zinc/77/73/36/553777336.db2.gz KBGVOQMTVUVVQI-MHZLTWQESA-N 1 2 522.045 5.543 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023438807 553777626 /nfs/dbraw/zinc/77/76/26/553777626.db2.gz HSHAVXLFBCFWAH-MHZLTWQESA-N 1 2 513.009 5.212 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)OCc2ccc(C)cc2)c1 ZINC000023439769 553778019 /nfs/dbraw/zinc/77/80/19/553778019.db2.gz SDRKKVXRZIHHPB-LJAQVGFWSA-N 1 2 519.642 5.128 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023440205 553778262 /nfs/dbraw/zinc/77/82/62/553778262.db2.gz WXUPXJUUGANVBW-VWLOTQADSA-N 1 2 517.884 6.671 50 0 KKAALO O=C(c1cccc(F)c1F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440855 553778489 /nfs/dbraw/zinc/77/84/89/553778489.db2.gz JBPOEMZCTFDYFY-XMMPIXPASA-N 1 2 506.927 5.612 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccnc3SC)CC2)c2ccc(Cl)cc2)c1 ZINC000023440762 553778528 /nfs/dbraw/zinc/77/85/28/553778528.db2.gz VLAGUWOXEUXKOF-VWLOTQADSA-N 1 2 512.075 5.181 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023441143 553778550 /nfs/dbraw/zinc/77/85/50/553778550.db2.gz OLIOYWLQFQCWCN-VWLOTQADSA-N 1 2 514.453 5.421 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1F ZINC000023444212 553779649 /nfs/dbraw/zinc/77/96/49/553779649.db2.gz PTVTUOFOHYHALO-AREMUKBSSA-N 1 2 518.963 5.482 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000023444435 553779664 /nfs/dbraw/zinc/77/96/64/553779664.db2.gz CUJNQKYABALGNC-AREMUKBSSA-N 1 2 527.448 5.496 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1 ZINC000023447266 553780848 /nfs/dbraw/zinc/78/08/48/553780848.db2.gz HNQDTIOBEKCUMQ-MUUNZHRXSA-N 1 2 514.638 5.201 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023451209 553782257 /nfs/dbraw/zinc/78/22/57/553782257.db2.gz PXUCZAOCQFKCQR-VWLOTQADSA-N 1 2 521.029 5.191 50 0 KKAALO Cc1ccccc1S(=O)(=O)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000023451257 553782291 /nfs/dbraw/zinc/78/22/91/553782291.db2.gz XHPNUOGIZWCESW-AREMUKBSSA-N 1 2 518.601 5.126 50 0 KKAALO O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947993 553790316 /nfs/dbraw/zinc/79/03/16/553790316.db2.gz OHGAFUBYEWEBFU-FCHUYYIVSA-N 1 2 548.407 5.264 50 0 KKAALO CO[C@H](C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1)c1ccccc1 ZINC000025145364 553794692 /nfs/dbraw/zinc/79/46/92/553794692.db2.gz LUPTVPNJQDTIBK-VWLOTQADSA-N 1 2 503.002 5.089 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2ccc(Cl)cc2)c1 ZINC000025149419 553796091 /nfs/dbraw/zinc/79/60/91/553796091.db2.gz YEHIUQHHZVVKCN-AREMUKBSSA-N 1 2 521.082 6.279 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2cccc(Cl)c2)c1 ZINC000025149895 553796173 /nfs/dbraw/zinc/79/61/73/553796173.db2.gz LSVKTKBKBRZTNY-AREMUKBSSA-N 1 2 521.082 6.279 50 0 KKAALO CCc1ccc(-c2cc(C(=O)NCC[NH+]3CCN(C(=O)c4cc(-c5ccc(CC)cc5)nc5ccccc54)CC3)c3ccccc3n2)cc1 ZINC000097949124 553799696 /nfs/dbraw/zinc/79/96/96/553799696.db2.gz VIZWHAFNCHQXNZ-UHFFFAOYSA-N 1 2 647.823 7.430 50 0 KKAALO Cc1ccc(C(=O)N2CC[NH+]([C@H]3c4cccc5cccc(c45)[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000097951311 553808081 /nfs/dbraw/zinc/80/80/81/553808081.db2.gz LUZOJUBXJZSDTI-WDYNHAJCSA-N 1 2 546.092 5.334 50 0 KKAALO C[N@@H+]1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000097952653 553817453 /nfs/dbraw/zinc/81/74/53/553817453.db2.gz PGXCXFNBPVWOIP-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO C[N@H+]1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000097952653 553817454 /nfs/dbraw/zinc/81/74/54/553817454.db2.gz PGXCXFNBPVWOIP-UHFFFAOYSA-N 1 2 522.910 6.688 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2cccc(Cl)c2)sc2c3CC[N@H+](C)C2)cc1 ZINC000097953110 553819439 /nfs/dbraw/zinc/81/94/39/553819439.db2.gz MFYXKWKHEKIWJH-UHFFFAOYSA-N 1 2 541.098 5.218 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2cccc(Cl)c2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000097953110 553819440 /nfs/dbraw/zinc/81/94/40/553819440.db2.gz MFYXKWKHEKIWJH-UHFFFAOYSA-N 1 2 541.098 5.218 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2c(Cl)cccc2Cl)C[N@@H+](C)CC4)cc1 ZINC000097953985 553820400 /nfs/dbraw/zinc/82/04/00/553820400.db2.gz AEXPEVQDTBXTJR-UHFFFAOYSA-N 1 2 532.518 6.433 50 0 KKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2c(Cl)cccc2Cl)C[N@H+](C)CC4)cc1 ZINC000097953985 553820404 /nfs/dbraw/zinc/82/04/04/553820404.db2.gz AEXPEVQDTBXTJR-UHFFFAOYSA-N 1 2 532.518 6.433 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097956018 553835668 /nfs/dbraw/zinc/83/56/68/553835668.db2.gz ILXIVYPQHDRIAY-ADQALNEGSA-N 1 2 557.713 7.208 50 0 KKAALO O=C(c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097956188 553836622 /nfs/dbraw/zinc/83/66/22/553836622.db2.gz JIRKVQNVDDAWKR-PSDSYWHHSA-N 1 2 586.692 5.653 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963454 553890543 /nfs/dbraw/zinc/89/05/43/553890543.db2.gz DHHHNYRMCUFCRQ-UHFFFAOYSA-N 1 2 611.830 6.038 50 0 KKAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963454 553890545 /nfs/dbraw/zinc/89/05/45/553890545.db2.gz DHHHNYRMCUFCRQ-UHFFFAOYSA-N 1 2 611.830 6.038 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H](CCCCCC[C@H](C[NH+]1CCOCC1)C(=O)c1ccc(F)cc1)CN1CCOCC1 ZINC000033354610 553930532 /nfs/dbraw/zinc/93/05/32/553930532.db2.gz FFACPLKHJXURMY-VSGBNLITSA-N 1 2 556.694 5.268 50 0 KKAALO COc1ccc([C@H]2OC(c3cc(-c4ccc(Cl)cc4)nc4ccc(Br)cc43)=NN2C(C)=O)cc1C[NH+]1CCOCC1 ZINC000033355838 553937596 /nfs/dbraw/zinc/93/75/96/553937596.db2.gz QRDBGIPSSPMONT-WJOKGBTCSA-N 1 2 635.946 6.398 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(F)cccc3C(F)(F)F)cc1)=[NH+]CC2 ZINC000033423725 553959596 /nfs/dbraw/zinc/95/95/96/553959596.db2.gz OUEUUROMPKUUNK-UHFFFAOYSA-N 1 2 501.480 6.094 50 0 KKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033742713 553971568 /nfs/dbraw/zinc/97/15/68/553971568.db2.gz YTRBIPZMONMLTF-UHFFFAOYSA-N 1 2 501.671 6.646 50 0 KKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000033742713 553971571 /nfs/dbraw/zinc/97/15/71/553971571.db2.gz YTRBIPZMONMLTF-UHFFFAOYSA-N 1 2 501.671 6.646 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)c1coc(CN2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)n1 ZINC000034678292 553983855 /nfs/dbraw/zinc/98/38/55/553983855.db2.gz HZGVUSNYJWGWAD-UHFFFAOYSA-N 1 2 503.002 5.690 50 0 KKAALO CC1CCN(c2nc(N3CCC(C)CC3)c3c([nH+]2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)CC1 ZINC000034679084 553984330 /nfs/dbraw/zinc/98/43/30/553984330.db2.gz LXADFADNZCWVRA-UHFFFAOYSA-N 1 2 502.490 5.455 50 0 KKAALO Cc1ccc(S(=O)(=O)c2ccc(N[NH2+]C=C3c4ccccc4C(=O)N(c4ccc(C)cc4C)C3=O)cc2)cc1 ZINC000097980575 553989884 /nfs/dbraw/zinc/98/98/84/553989884.db2.gz VWLAPWNQTZGFMW-TURZUDJPSA-N 1 2 537.641 5.589 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)n2)CC1 ZINC000034717253 553995883 /nfs/dbraw/zinc/99/58/83/553995883.db2.gz HXZGWJORZWCRTQ-UHFFFAOYSA-N 1 2 506.455 5.100 50 0 KKAALO COCC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)CC1 ZINC000034717240 553995939 /nfs/dbraw/zinc/99/59/39/553995939.db2.gz ZULUWICFOVXBJM-UHFFFAOYSA-N 1 2 506.455 5.100 50 0 KKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)c(F)c1 ZINC000034755582 553999018 /nfs/dbraw/zinc/99/90/18/553999018.db2.gz VJPQKIXPEPIEBT-UHFFFAOYSA-N 1 2 504.503 6.115 50 0 KKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)c(F)c1 ZINC000034755582 553999021 /nfs/dbraw/zinc/99/90/21/553999021.db2.gz VJPQKIXPEPIEBT-UHFFFAOYSA-N 1 2 504.503 6.115 50 0 KKAALO COc1cc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)c(C)c4)c3C2)cc(OC)c1 ZINC000034755543 553999214 /nfs/dbraw/zinc/99/92/14/553999214.db2.gz RGEAHHDUFQFEKP-UHFFFAOYSA-N 1 2 506.622 5.528 50 0 KKAALO COc1cc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)c(C)c4)c3C2)cc(OC)c1 ZINC000034755543 553999219 /nfs/dbraw/zinc/99/92/19/553999219.db2.gz RGEAHHDUFQFEKP-UHFFFAOYSA-N 1 2 506.622 5.528 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)C2CCCC2)C2CC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768863 554002845 /nfs/dbraw/zinc/00/28/45/554002845.db2.gz WWBUICFSGUPACD-UHFFFAOYSA-N 1 2 502.634 5.260 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)C2CCCC2)C2CC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768863 554002848 /nfs/dbraw/zinc/00/28/48/554002848.db2.gz WWBUICFSGUPACD-UHFFFAOYSA-N 1 2 502.634 5.260 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC(C)(C)C)C2CC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768878 554003274 /nfs/dbraw/zinc/00/32/74/554003274.db2.gz SHFRLYJWBOCQEM-UHFFFAOYSA-N 1 2 504.650 5.506 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)CC(C)(C)C)C2CC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768878 554003278 /nfs/dbraw/zinc/00/32/78/554003278.db2.gz SHFRLYJWBOCQEM-UHFFFAOYSA-N 1 2 504.650 5.506 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Oc3ccccc3)c1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000097982681 554004732 /nfs/dbraw/zinc/00/47/32/554004732.db2.gz CNMHPYAXBVFMHI-DHUJRADRSA-N 1 2 559.673 8.590 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000034795867 554008899 /nfs/dbraw/zinc/00/88/99/554008899.db2.gz LKLZRYIWPSGWBV-SAYRZEODSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000034795867 554008896 /nfs/dbraw/zinc/00/88/96/554008896.db2.gz LKLZRYIWPSGWBV-SAYRZEODSA-N 1 2 518.400 5.008 50 0 biogenic KKAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(-c3nc4ccccc4s3)s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000097986521 554024977 /nfs/dbraw/zinc/02/49/77/554024977.db2.gz PFBAOIVFFYNDIF-UHFFFAOYSA-N 1 2 545.711 6.684 50 0 KKAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(-c3nc4ccccc4s3)s1)C[N@H+](Cc1ccccc1)CC2 ZINC000097986521 554024978 /nfs/dbraw/zinc/02/49/78/554024978.db2.gz PFBAOIVFFYNDIF-UHFFFAOYSA-N 1 2 545.711 6.684 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+]([C@H]3c4cccc5cccc(c45)[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000097999369 554042334 /nfs/dbraw/zinc/04/23/34/554042334.db2.gz KVVMHQBSBJWTNA-VMPREFPWSA-N 1 2 562.091 5.034 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)cc3C(F)(F)F)cc1)=[NH+]CC2 ZINC000035400750 554048549 /nfs/dbraw/zinc/04/85/49/554048549.db2.gz HRBYLJSQVGCGKQ-UHFFFAOYSA-N 1 2 501.480 6.094 50 0 KKAALO C[C@H](Nc1nc(N2CCN(C(=O)c3ccc(C45CC6CC(CC(C6)C4)C5)o3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000098009032 554068709 /nfs/dbraw/zinc/06/87/09/554068709.db2.gz YQJPINARSDQQMT-GVNUPVPTSA-N 1 2 561.730 6.826 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000098009878 554072062 /nfs/dbraw/zinc/07/20/62/554072062.db2.gz NSHFTSUPFJNOCV-UHFFFAOYSA-N 1 2 537.063 6.288 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1 ZINC000098009896 554072247 /nfs/dbraw/zinc/07/22/47/554072247.db2.gz VAVPDJOEEUMQGT-UHFFFAOYSA-N 1 2 538.673 5.183 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815591 554078258 /nfs/dbraw/zinc/07/82/58/554078258.db2.gz FUSBJDBGWJXYDK-HSZRJFAPSA-N 1 2 532.153 7.549 50 0 KKAALO CC[C@@H](C)NC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815591 554078262 /nfs/dbraw/zinc/07/82/62/554078262.db2.gz FUSBJDBGWJXYDK-HSZRJFAPSA-N 1 2 532.153 7.549 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815679 554078737 /nfs/dbraw/zinc/07/87/37/554078737.db2.gz GYYIFYSLPIBZSX-UHFFFAOYSA-N 1 2 529.725 7.427 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815679 554078739 /nfs/dbraw/zinc/07/87/39/554078739.db2.gz GYYIFYSLPIBZSX-UHFFFAOYSA-N 1 2 529.725 7.427 50 0 KKAALO CCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815662 554078808 /nfs/dbraw/zinc/07/88/08/554078808.db2.gz DDOMDVZTUIYUFY-UHFFFAOYSA-N 1 2 515.698 7.037 50 0 KKAALO CCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815662 554078803 /nfs/dbraw/zinc/07/88/03/554078803.db2.gz DDOMDVZTUIYUFY-UHFFFAOYSA-N 1 2 515.698 7.037 50 0 KKAALO O=C(C[N@H+](Cc1ccccc1F)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000035843683 554082391 /nfs/dbraw/zinc/08/23/91/554082391.db2.gz HTNAEGUVTMSTEH-UHFFFAOYSA-N 1 2 524.467 6.850 50 0 KKAALO O=C(C[N@@H+](Cc1ccccc1F)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000035843683 554082388 /nfs/dbraw/zinc/08/23/88/554082388.db2.gz HTNAEGUVTMSTEH-UHFFFAOYSA-N 1 2 524.467 6.850 50 0 KKAALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5cccc(C)c5)CC4)c32)C1 ZINC000035868061 554085018 /nfs/dbraw/zinc/08/50/18/554085018.db2.gz YFZFWSGVNVAOEL-UHFFFAOYSA-N 1 2 526.710 5.323 50 0 KKAALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)Nc5cccc(C)c5)CC4)c32)C1 ZINC000035868061 554085021 /nfs/dbraw/zinc/08/50/21/554085021.db2.gz YFZFWSGVNVAOEL-UHFFFAOYSA-N 1 2 526.710 5.323 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035888307 554089408 /nfs/dbraw/zinc/08/94/08/554089408.db2.gz JKRJFMHXRLVBCH-XMMPIXPASA-N 1 2 502.014 5.416 50 0 KKAALO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3cccc(OC)c3)c[nH]c21 ZINC000035889310 554089644 /nfs/dbraw/zinc/08/96/44/554089644.db2.gz OXUWEIVBGLHXNU-MIANJLSGSA-N 1 2 507.678 6.119 50 0 KKAALO Cn1cc([C@@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc2)c2ccccc21 ZINC000035891409 554090739 /nfs/dbraw/zinc/09/07/39/554090739.db2.gz SZSUKWBBQZWUGG-VWLOTQADSA-N 1 2 516.041 5.427 50 0 KKAALO CCc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC3CC3)cc2)[nH+]1 ZINC000098015020 554094783 /nfs/dbraw/zinc/09/47/83/554094783.db2.gz RYPHQDUJYYPBFG-UHFFFAOYSA-N 1 2 541.643 5.569 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)cc2)C1 ZINC000098015215 554096854 /nfs/dbraw/zinc/09/68/54/554096854.db2.gz ZNYNQQWSFCEDJA-RUZDIDTESA-N 1 2 627.733 5.838 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)Cc4ccccc4)cc(C(C)C)[nH+]3)cc2)C1 ZINC000098015195 554096866 /nfs/dbraw/zinc/09/68/66/554096866.db2.gz RBMAMVCZQGCABO-SANMLTNESA-N 1 2 546.737 5.944 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc(C)[nH+]3)o2)CC1 ZINC000098015240 554097167 /nfs/dbraw/zinc/09/71/67/554097167.db2.gz MYJPRXLTKPRMHW-UHFFFAOYSA-N 1 2 617.694 5.431 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)NCC3CC3)c2)[nH+]1 ZINC000098015227 554097237 /nfs/dbraw/zinc/09/72/37/554097237.db2.gz XSWFKBXWVJLEIR-UHFFFAOYSA-N 1 2 541.643 5.563 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)NCc3ccco3)c2)[nH+]1 ZINC000098015225 554097254 /nfs/dbraw/zinc/09/72/54/554097254.db2.gz JIDWWRIVIYOILA-UHFFFAOYSA-N 1 2 567.637 5.946 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)[nH+]1 ZINC000098015275 554097480 /nfs/dbraw/zinc/09/74/80/554097480.db2.gz PEIXBAAUUHENIJ-UHFFFAOYSA-N 1 2 545.112 5.382 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccccc5Cl)CC4)cc(C)[nH+]3)c2)CC1 ZINC000098015278 554097484 /nfs/dbraw/zinc/09/74/84/554097484.db2.gz FCZOMHFDYDXVNI-UHFFFAOYSA-N 1 2 594.181 5.473 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)N3CCCC3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015324 554098074 /nfs/dbraw/zinc/09/80/74/554098074.db2.gz ZCCRWYVRJZGPHW-UHFFFAOYSA-N 1 2 555.670 5.967 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3cccnc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000098015332 554098226 /nfs/dbraw/zinc/09/82/26/554098226.db2.gz GTNNGLGTZUBMAE-UHFFFAOYSA-N 1 2 542.684 5.176 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000098015415 554099103 /nfs/dbraw/zinc/09/91/03/554099103.db2.gz JTQVWLGLXXBIPF-XMMPIXPASA-N 1 2 552.144 5.275 50 0 KKAALO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cccc4c3OCO4)c[nH]c21 ZINC000098016530 554102132 /nfs/dbraw/zinc/10/21/32/554102132.db2.gz TZTMLVJOQDTYAK-RUZDIDTESA-N 1 2 539.632 5.054 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019563 554113242 /nfs/dbraw/zinc/11/32/42/554113242.db2.gz OHCJPTPWDKONKA-UHFFFAOYSA-N 1 2 607.776 7.545 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098019563 554113246 /nfs/dbraw/zinc/11/32/46/554113246.db2.gz OHCJPTPWDKONKA-UHFFFAOYSA-N 1 2 607.776 7.545 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000098019871 554115057 /nfs/dbraw/zinc/11/50/57/554115057.db2.gz UOVZNOTYJFHPJS-UHFFFAOYSA-N 1 2 560.207 8.283 50 0 KKAALO CCCN(CCC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000098019871 554115058 /nfs/dbraw/zinc/11/50/58/554115058.db2.gz UOVZNOTYJFHPJS-UHFFFAOYSA-N 1 2 560.207 8.283 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1)N1CCOCC1 ZINC000098019927 554115364 /nfs/dbraw/zinc/11/53/64/554115364.db2.gz QYECWOJWWATADR-UHFFFAOYSA-N 1 2 546.136 6.493 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1)N1CCOCC1 ZINC000098019927 554115368 /nfs/dbraw/zinc/11/53/68/554115368.db2.gz QYECWOJWWATADR-UHFFFAOYSA-N 1 2 546.136 6.493 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000098021288 554117817 /nfs/dbraw/zinc/11/78/17/554117817.db2.gz JDWFWYLZUFWFAI-UHFFFAOYSA-N 1 2 616.227 7.436 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000098021288 554117821 /nfs/dbraw/zinc/11/78/21/554117821.db2.gz JDWFWYLZUFWFAI-UHFFFAOYSA-N 1 2 616.227 7.436 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCCC[C@@H]4C)cc(C(C)C)[nH+]3)c2)CC1 ZINC000036029282 554141820 /nfs/dbraw/zinc/14/18/20/554141820.db2.gz WFGLIUTUKMNZSL-NRFANRHFSA-N 1 2 524.731 5.686 50 0 KKAALO Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)o2)[nH+]1 ZINC000036038936 554147439 /nfs/dbraw/zinc/14/74/39/554147439.db2.gz WPPSSAMDYBIYLO-UHFFFAOYSA-N 1 2 524.046 5.173 50 0 KKAALO CCN(C)C(=O)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C)[nH+]2)cc1 ZINC000036053843 554158764 /nfs/dbraw/zinc/15/87/64/554158764.db2.gz AYPGJFJCBABNHD-UHFFFAOYSA-N 1 2 529.632 5.515 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)NCC(C)C)c3)n2)cc1OC ZINC000036053851 554158833 /nfs/dbraw/zinc/15/88/33/554158833.db2.gz PTJHWZIWNWNUBG-UHFFFAOYSA-N 1 2 508.688 5.159 50 0 KKAALO Cc1[nH+]c(SCc2ccc(C(=O)N3CCCC3)cc2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000036070871 554167639 /nfs/dbraw/zinc/16/76/39/554167639.db2.gz BLKCVHLDKPBHPI-UHFFFAOYSA-N 1 2 522.118 5.602 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@H+](Cc3ccco3)C[C@H]3CCCO3)o2)c2ccc(OC)cc2)cc1 ZINC000036145502 554197830 /nfs/dbraw/zinc/19/78/30/554197830.db2.gz XFYICYONOZARIV-HHHXNRCGSA-N 1 2 503.595 5.355 50 0 KKAALO COc1ccc(C(O)(c2ccc(C[N@@H+](Cc3ccco3)C[C@H]3CCCO3)o2)c2ccc(OC)cc2)cc1 ZINC000036145502 554197826 /nfs/dbraw/zinc/19/78/26/554197826.db2.gz XFYICYONOZARIV-HHHXNRCGSA-N 1 2 503.595 5.355 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@@H+](Cc2ccco2)C[C@H](O)COc2ccccc2)c1Oc1ccccc1 ZINC000036308103 554216399 /nfs/dbraw/zinc/21/63/99/554216399.db2.gz XYPKUPYDHWGUKM-VWLOTQADSA-N 1 2 509.606 5.915 50 0 KKAALO Cn1nc(-c2ccccc2)c(C[N@H+](Cc2ccco2)C[C@H](O)COc2ccccc2)c1Oc1ccccc1 ZINC000036308103 554216403 /nfs/dbraw/zinc/21/64/03/554216403.db2.gz XYPKUPYDHWGUKM-VWLOTQADSA-N 1 2 509.606 5.915 50 0 KKAALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385043 554238956 /nfs/dbraw/zinc/23/89/56/554238956.db2.gz LSWSVTZDXOWJSB-UHFFFAOYSA-N 1 2 507.037 6.280 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)c(Cl)c3)[nH+]c3cc(C)c(C)cc32)C1 ZINC000037398858 554241175 /nfs/dbraw/zinc/24/11/75/554241175.db2.gz SUBNROJLHPCEEO-LJQANCHMSA-N 1 2 502.442 5.352 50 0 KKAALO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N1c1ccc(OCc2ccccc2)cc1 ZINC000100238386 554259519 /nfs/dbraw/zinc/25/95/19/554259519.db2.gz ZZMPIFXECPJJOZ-PSXMRANNSA-N 1 2 589.761 6.457 50 0 KKAALO CC[C@H](C)c1ccc(OCCCn2c(CCCCCNC(=O)C3CCCCC3)[nH+]c3ccccc32)cc1 ZINC000040212139 554282966 /nfs/dbraw/zinc/28/29/66/554282966.db2.gz XUZXUYBLYUWPID-VWLOTQADSA-N 1 2 503.731 7.428 50 0 KKAALO CCN(CC)C(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1 ZINC000043207267 554298065 /nfs/dbraw/zinc/29/80/65/554298065.db2.gz OVUNRYUVDVWTTE-YTTGMZPUSA-N 1 2 565.693 5.872 50 0 in-vitro KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1 ZINC000050861787 554328075 /nfs/dbraw/zinc/32/80/75/554328075.db2.gz XLYPXIROCKLHME-UHFFFAOYSA-N 1 2 528.041 5.563 50 0 KKAALO COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000053291663 554332113 /nfs/dbraw/zinc/33/21/13/554332113.db2.gz ZNXUSNDGRZKZJM-UHFFFAOYSA-N 1 2 553.709 5.989 50 0 KKAALO COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000053291663 554332110 /nfs/dbraw/zinc/33/21/10/554332110.db2.gz ZNXUSNDGRZKZJM-UHFFFAOYSA-N 1 2 553.709 5.989 50 0 KKAALO CCOc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000053319404 554337864 /nfs/dbraw/zinc/33/78/64/554337864.db2.gz GABJWYVCKAOAOL-UHFFFAOYSA-N 1 2 582.751 6.291 50 0 KKAALO CCOc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000053319404 554337867 /nfs/dbraw/zinc/33/78/67/554337867.db2.gz GABJWYVCKAOAOL-UHFFFAOYSA-N 1 2 582.751 6.291 50 0 KKAALO CC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccc(C)cc2)C[C@H]1C ZINC000054672185 554349991 /nfs/dbraw/zinc/34/99/91/554349991.db2.gz PEDMVVUASKUULA-OOWIMERYSA-N 1 2 510.682 5.345 50 0 KKAALO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1Cl ZINC000055183012 554350306 /nfs/dbraw/zinc/35/03/06/554350306.db2.gz FBZGEDQMSYBRCF-BWKNWUBXSA-N 1 2 509.050 5.450 50 0 KKAALO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1Cl ZINC000055183012 554350310 /nfs/dbraw/zinc/35/03/10/554350310.db2.gz FBZGEDQMSYBRCF-BWKNWUBXSA-N 1 2 509.050 5.450 50 0 KKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(OCc2ccccc2)c1)N(CCC[NH+]1CCOCC1)C3=O ZINC000059603066 554409352 /nfs/dbraw/zinc/40/93/52/554409352.db2.gz KOHMFACLIKKQIE-PMERELPUSA-N 1 2 538.644 5.256 50 0 KKAALO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000059727791 554426766 /nfs/dbraw/zinc/42/67/66/554426766.db2.gz MORDWFUUOYXFNE-UHFFFAOYSA-N 1 2 553.990 5.244 50 0 KKAALO CCCCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000059775384 554429184 /nfs/dbraw/zinc/42/91/84/554429184.db2.gz KMMXRVJHDNYKKS-RUZDIDTESA-N 1 2 555.469 5.002 50 0 KKAALO CCOC(=O)c1c(NC(=O)C[N@H+](C)Cc2ccc(OC)c(OC)c2)sc(Cl)c1-c1ccccc1 ZINC000062620641 554507360 /nfs/dbraw/zinc/50/73/60/554507360.db2.gz SJFKZSCPCAAGTE-UHFFFAOYSA-N 1 2 503.020 5.333 50 0 KKAALO CCOC(=O)c1c(NC(=O)C[N@@H+](C)Cc2ccc(OC)c(OC)c2)sc(Cl)c1-c1ccccc1 ZINC000062620641 554507363 /nfs/dbraw/zinc/50/73/63/554507363.db2.gz SJFKZSCPCAAGTE-UHFFFAOYSA-N 1 2 503.020 5.333 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000100892387 554512663 /nfs/dbraw/zinc/51/26/63/554512663.db2.gz FBHUGMIDQXSUGO-KEZOAJOQSA-N 1 2 538.818 5.801 50 0 KKAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000100892387 554512668 /nfs/dbraw/zinc/51/26/68/554512668.db2.gz FBHUGMIDQXSUGO-KEZOAJOQSA-N 1 2 538.818 5.801 50 0 KKAALO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)C[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000100913510 554518802 /nfs/dbraw/zinc/51/88/02/554518802.db2.gz OHYRNHHECKJFOR-LSYYVWMOSA-N 1 2 575.660 6.712 50 0 KKAALO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)C[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000100913510 554518806 /nfs/dbraw/zinc/51/88/06/554518806.db2.gz OHYRNHHECKJFOR-LSYYVWMOSA-N 1 2 575.660 6.712 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3I)cc1)=[NH+]CC2 ZINC000100947758 554536261 /nfs/dbraw/zinc/53/62/61/554536261.db2.gz LZHZWLZHRYDDSQ-UHFFFAOYSA-N 1 2 541.389 5.540 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000101123841 554644052 /nfs/dbraw/zinc/64/40/52/554644052.db2.gz CMQFWLSIKUZOSE-LIONHTAISA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000101123841 554644054 /nfs/dbraw/zinc/64/40/54/554644054.db2.gz CMQFWLSIKUZOSE-LIONHTAISA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101155752 554658649 /nfs/dbraw/zinc/65/86/49/554658649.db2.gz UGXUHDLIPCMGMI-LIONHTAISA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101155752 554658650 /nfs/dbraw/zinc/65/86/50/554658650.db2.gz UGXUHDLIPCMGMI-LIONHTAISA-N 1 2 534.399 5.156 50 0 KKAALO CCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(F)cc3Cl)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224392 554688414 /nfs/dbraw/zinc/68/84/14/554688414.db2.gz PSLCEJJZTNRBBC-VSGBNLITSA-N 1 2 552.046 5.129 50 0 KKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 ZINC000101316146 554723353 /nfs/dbraw/zinc/72/33/53/554723353.db2.gz QXGAKHQIJNIYQQ-DHIUTWEWSA-N 1 2 536.676 7.175 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC[N@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000101351758 554738274 /nfs/dbraw/zinc/73/82/74/554738274.db2.gz VAJIFSKEBINSTK-ROJLCIKYSA-N 1 2 555.719 5.662 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)c3ccccc3C(=O)N1CC2 ZINC000101351758 554738276 /nfs/dbraw/zinc/73/82/76/554738276.db2.gz VAJIFSKEBINSTK-ROJLCIKYSA-N 1 2 555.719 5.662 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101361042 554742788 /nfs/dbraw/zinc/74/27/88/554742788.db2.gz IODKKHXCPLBYQV-POTDNYQPSA-N 1 2 548.426 5.465 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101361042 554742790 /nfs/dbraw/zinc/74/27/90/554742790.db2.gz IODKKHXCPLBYQV-POTDNYQPSA-N 1 2 548.426 5.465 50 0 KKAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000101416220 554765375 /nfs/dbraw/zinc/76/53/75/554765375.db2.gz VKFRRMKEPKDYBQ-HUESYALOSA-N 1 2 599.156 5.219 50 0 KKAALO Cc1ccc(C)c(CN2c3cc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)ccc3[S@@](=O)c3ccccc3C2=O)c1 ZINC000101454895 554776791 /nfs/dbraw/zinc/77/67/91/554776791.db2.gz SEHWOTYKMINDDV-VQJSHJPSSA-N 1 2 563.723 5.589 50 0 KKAALO COC(=O)c1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000101477345 554782681 /nfs/dbraw/zinc/78/26/81/554782681.db2.gz DHQOKSQBMMKECS-SANMLTNESA-N 1 2 543.998 5.512 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)NCc3cccc(C)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101477496 554782792 /nfs/dbraw/zinc/78/27/92/554782792.db2.gz UEKVSVREBIFGDM-MUUNZHRXSA-N 1 2 536.072 5.220 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)NCc3ccccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000101477488 554782815 /nfs/dbraw/zinc/78/28/15/554782815.db2.gz HIQQCRAFGNRSNO-MHZLTWQESA-N 1 2 556.490 5.565 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)NCc3cccc(C)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101477494 554782895 /nfs/dbraw/zinc/78/28/95/554782895.db2.gz UEKVSVREBIFGDM-NDEPHWFRSA-N 1 2 536.072 5.220 50 0 KKAALO Cc1cccc(CN2c3ccccc3O/C(=C/c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)C2=O)c1 ZINC000101506546 554790411 /nfs/dbraw/zinc/79/04/11/554790411.db2.gz FHKXVDOERDJYGC-JBASAIQMSA-N 1 2 530.628 5.319 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@@H+]4CCCC[C@@H]4CC)CC3)nc2cc1Br ZINC000101582901 554800737 /nfs/dbraw/zinc/80/07/37/554800737.db2.gz IUNDZPYRWUZICV-IBGZPJMESA-N 1 2 537.568 5.445 50 0 KKAALO CCOc1cc2sc(N3CCC(C(=O)NCCC[N@H+]4CCCC[C@@H]4CC)CC3)nc2cc1Br ZINC000101582901 554800741 /nfs/dbraw/zinc/80/07/41/554800741.db2.gz IUNDZPYRWUZICV-IBGZPJMESA-N 1 2 537.568 5.445 50 0 KKAALO Cc1ccccc1CN1c2ccccc2S/C(=C/c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O ZINC000101636745 554813171 /nfs/dbraw/zinc/81/31/71/554813171.db2.gz GSKRHXSZCCJWHW-KEIPNQJHSA-N 1 2 603.744 6.362 50 0 KKAALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000101660001 554821516 /nfs/dbraw/zinc/82/15/16/554821516.db2.gz FRPQKRFGCRSWLM-UHFFFAOYSA-N 1 2 555.025 6.846 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671870 554825470 /nfs/dbraw/zinc/82/54/70/554825470.db2.gz ZMFOJBQXCKGMBF-UOWMXVQPSA-N 1 2 584.628 5.602 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101671870 554825472 /nfs/dbraw/zinc/82/54/72/554825472.db2.gz ZMFOJBQXCKGMBF-UOWMXVQPSA-N 1 2 584.628 5.602 50 0 KKAALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101672706 554826336 /nfs/dbraw/zinc/82/63/36/554826336.db2.gz VUIKFZDLADUMFA-BYSIJJKSSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101672706 554826338 /nfs/dbraw/zinc/82/63/38/554826338.db2.gz VUIKFZDLADUMFA-BYSIJJKSSA-N 1 2 566.872 5.970 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000101673739 554827320 /nfs/dbraw/zinc/82/73/20/554827320.db2.gz PLWQDHYCKXVZKF-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000101673739 554827322 /nfs/dbraw/zinc/82/73/22/554827322.db2.gz PLWQDHYCKXVZKF-UOWMXVQPSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000101729205 554833177 /nfs/dbraw/zinc/83/31/77/554833177.db2.gz XHXWCDRHMGAVRL-UHFFFAOYSA-N 1 2 564.652 6.776 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4cccnc4Sc4ccc(Cl)cc4)CC3)cc2=O)cc1 ZINC000101757230 554836190 /nfs/dbraw/zinc/83/61/90/554836190.db2.gz HYSDYQPVPZNWMF-UHFFFAOYSA-N 1 2 618.199 7.064 50 0 KKAALO CC(C)(C)c1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4cccnc4Sc4ccc(Cl)cc4)CC3)cc2=O)cc1 ZINC000101757230 554836192 /nfs/dbraw/zinc/83/61/92/554836192.db2.gz HYSDYQPVPZNWMF-UHFFFAOYSA-N 1 2 618.199 7.064 50 0 KKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000101759132 554836603 /nfs/dbraw/zinc/83/66/03/554836603.db2.gz LNTZIJPYPOLMFD-UHFFFAOYSA-N 1 2 596.697 7.943 50 0 KKAALO O=C(c1ccc(N2CCCCC2)cc1)N1CCC[C@@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000101773095 554837579 /nfs/dbraw/zinc/83/75/79/554837579.db2.gz RWUFYEKNXAQYDR-WJOKGBTCSA-N 1 2 567.778 5.321 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(F)(F)F)cc3)n2)C1 ZINC000101858247 554844054 /nfs/dbraw/zinc/84/40/54/554844054.db2.gz LOVFZSYVQSISHC-HSZRJFAPSA-N 1 2 582.623 5.835 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(F)(F)F)cc3)n2)C1 ZINC000101858247 554844056 /nfs/dbraw/zinc/84/40/56/554844056.db2.gz LOVFZSYVQSISHC-HSZRJFAPSA-N 1 2 582.623 5.835 50 0 KKAALO O=C(COc1ccc(F)cc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101877650 554845889 /nfs/dbraw/zinc/84/58/89/554845889.db2.gz QCGRIIQKCLNCMU-UHFFFAOYSA-N 1 2 540.517 5.285 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000102070375 554873660 /nfs/dbraw/zinc/87/36/60/554873660.db2.gz FXUWFJQQFWJQBX-UHFFFAOYSA-N 1 2 546.180 7.797 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000102070375 554873661 /nfs/dbraw/zinc/87/36/61/554873661.db2.gz FXUWFJQQFWJQBX-UHFFFAOYSA-N 1 2 546.180 7.797 50 0 KKAALO CC(C)C[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1cc(F)ccc1F ZINC000102105157 554882429 /nfs/dbraw/zinc/88/24/29/554882429.db2.gz INKUTHHNNHXCRB-UHFFFAOYSA-N 1 2 558.500 7.482 50 0 KKAALO CC(C)C[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1cc(F)ccc1F ZINC000102105157 554882431 /nfs/dbraw/zinc/88/24/31/554882431.db2.gz INKUTHHNNHXCRB-UHFFFAOYSA-N 1 2 558.500 7.482 50 0 KKAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C ZINC000102130712 554885489 /nfs/dbraw/zinc/88/54/89/554885489.db2.gz PRHPWVZACBFWNY-UHFFFAOYSA-N 1 2 557.739 5.562 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000102142505 554888655 /nfs/dbraw/zinc/88/86/55/554888655.db2.gz VVVLAELSOJWRFQ-AREMUKBSSA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000102143374 554888899 /nfs/dbraw/zinc/88/88/99/554888899.db2.gz HLUZLYCOROEVIY-AREMUKBSSA-N 1 2 535.109 6.588 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl ZINC000102238701 554902264 /nfs/dbraw/zinc/90/22/64/554902264.db2.gz YGVPIAOUTBIEHF-RUZDIDTESA-N 1 2 593.939 5.398 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl ZINC000102238701 554902265 /nfs/dbraw/zinc/90/22/65/554902265.db2.gz YGVPIAOUTBIEHF-RUZDIDTESA-N 1 2 593.939 5.398 50 0 KKAALO CCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000102336977 554912899 /nfs/dbraw/zinc/91/28/99/554912899.db2.gz VOLSKZJJHYJCHU-MGBGTMOVSA-N 1 2 591.818 5.323 50 0 KKAALO O=C(/C=C/c1ccccc1Cl)N1CCC[C@@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000102379822 554918280 /nfs/dbraw/zinc/91/82/80/554918280.db2.gz AUZUXUHUWMZMTD-FUCFDFLFSA-N 1 2 545.127 5.384 50 0 KKAALO O=C(c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000102400692 554919458 /nfs/dbraw/zinc/91/94/58/554919458.db2.gz ZAQJEQCGEYKZAD-UHFFFAOYSA-N 1 2 544.936 6.173 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102408321 554922855 /nfs/dbraw/zinc/92/28/55/554922855.db2.gz IRQPJTZRDRZADV-NDEPHWFRSA-N 1 2 546.655 5.941 50 0 KKAALO COc1cc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000102408720 554923036 /nfs/dbraw/zinc/92/30/36/554923036.db2.gz MSPQLJZVVZSMTO-HHHXNRCGSA-N 1 2 576.040 5.752 50 0 KKAALO CC[C@H](C(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@H+](CC)C4)CC1)c1ccccc1 ZINC000102426633 554926078 /nfs/dbraw/zinc/92/60/78/554926078.db2.gz SUBMMKKFUYAUIZ-VWLOTQADSA-N 1 2 539.749 5.503 50 0 KKAALO CC[C@H](C(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@@H+](CC)C4)CC1)c1ccccc1 ZINC000102426633 554926082 /nfs/dbraw/zinc/92/60/82/554926082.db2.gz SUBMMKKFUYAUIZ-VWLOTQADSA-N 1 2 539.749 5.503 50 0 KKAALO O=S(=O)(Nc1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000102456692 554934628 /nfs/dbraw/zinc/93/46/28/554934628.db2.gz JOJATEWUAGSSAY-UHFFFAOYSA-N 1 2 570.118 5.996 50 0 KKAALO O=S(=O)(c1ccc(-c2ccccn2)s1)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000102561948 554968296 /nfs/dbraw/zinc/96/82/96/554968296.db2.gz VMLAOCPKKRIVJT-UHFFFAOYSA-N 1 2 602.609 6.620 50 0 KKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591057 554973895 /nfs/dbraw/zinc/97/38/95/554973895.db2.gz KIKRFYOEOFIQJZ-VWLOTQADSA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591454 554974187 /nfs/dbraw/zinc/97/41/87/554974187.db2.gz UZZKNYLZQCMIFF-VWLOTQADSA-N 1 2 537.409 6.728 50 0 KKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591401 554974238 /nfs/dbraw/zinc/97/42/38/554974238.db2.gz ZAPRBFPZJOKAER-VWLOTQADSA-N 1 2 571.854 7.382 50 0 KKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593580 554974948 /nfs/dbraw/zinc/97/49/48/554974948.db2.gz IMFMLLNQBHUNLZ-DEOSSOPVSA-N 1 2 539.837 6.641 50 0 KKAALO O=C(CCc1ccccc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596093 554976828 /nfs/dbraw/zinc/97/68/28/554976828.db2.gz KZYLKQDWTJWWTC-MHZLTWQESA-N 1 2 531.018 6.394 50 0 KKAALO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000102596120 554976897 /nfs/dbraw/zinc/97/68/97/554976897.db2.gz LJWAPMCKGOHTET-WUFINQPMSA-N 1 2 545.045 6.955 50 0 KKAALO O=C([C@@H]1C[C@H]1c1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596135 554977122 /nfs/dbraw/zinc/97/71/22/554977122.db2.gz AEFRGSRQIKQKLJ-UPRLRBBYSA-N 1 2 543.029 6.565 50 0 KKAALO COc1cc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1O ZINC000102647333 554993370 /nfs/dbraw/zinc/99/33/70/554993370.db2.gz SDFQWQNMSJYXCV-CTNGQTDRSA-N 1 2 536.679 5.096 50 0 KKAALO COc1cc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1O ZINC000102647333 554993373 /nfs/dbraw/zinc/99/33/73/554993373.db2.gz SDFQWQNMSJYXCV-CTNGQTDRSA-N 1 2 536.679 5.096 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](C)C2)cc1 ZINC000102680377 555005326 /nfs/dbraw/zinc/00/53/26/555005326.db2.gz FTWOBEOGJLXSBT-MYUZEXMDSA-N 1 2 625.635 6.115 50 0 KKAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](C)C2)cc1 ZINC000102680377 555005328 /nfs/dbraw/zinc/00/53/28/555005328.db2.gz FTWOBEOGJLXSBT-MYUZEXMDSA-N 1 2 625.635 6.115 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000102722456 555020367 /nfs/dbraw/zinc/02/03/67/555020367.db2.gz BPHYKZSBWRUKFQ-HHHXNRCGSA-N 1 2 578.031 6.484 50 0 KKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000102791735 555069267 /nfs/dbraw/zinc/06/92/67/555069267.db2.gz GVBKFYQGUVRNSY-UHFFFAOYSA-N 1 2 526.990 6.395 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CCCCC3)cs2)c(OC)c1 ZINC000102808304 555073759 /nfs/dbraw/zinc/07/37/59/555073759.db2.gz WLJIXWCTFAVHJV-UHFFFAOYSA-N 1 2 583.798 7.447 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC3CCCCC3)cs2)c(OC)c1 ZINC000102808304 555073761 /nfs/dbraw/zinc/07/37/61/555073761.db2.gz WLJIXWCTFAVHJV-UHFFFAOYSA-N 1 2 583.798 7.447 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@H](C)CCc3ccccc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000102809560 555074465 /nfs/dbraw/zinc/07/44/65/555074465.db2.gz ACBUZHHQTCIBBZ-RUZDIDTESA-N 1 2 557.760 6.465 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@H](C)CCc3ccccc3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000102809560 555074468 /nfs/dbraw/zinc/07/44/68/555074468.db2.gz ACBUZHHQTCIBBZ-RUZDIDTESA-N 1 2 557.760 6.465 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000102809535 555074515 /nfs/dbraw/zinc/07/45/15/555074515.db2.gz SEIVGCOPXOCFBO-UHFFFAOYSA-N 1 2 595.740 7.064 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000102809535 555074517 /nfs/dbraw/zinc/07/45/17/555074517.db2.gz SEIVGCOPXOCFBO-UHFFFAOYSA-N 1 2 595.740 7.064 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102896485 555136528 /nfs/dbraw/zinc/13/65/28/555136528.db2.gz FMKKTXZITMUIJJ-NDBXHCKUSA-N 1 2 551.952 5.821 50 0 KKAALO Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102896485 555136530 /nfs/dbraw/zinc/13/65/30/555136530.db2.gz FMKKTXZITMUIJJ-NDBXHCKUSA-N 1 2 551.952 5.821 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000102937037 555165052 /nfs/dbraw/zinc/16/50/52/555165052.db2.gz HVQBWHRFWYWTAU-DEOSSOPVSA-N 1 2 594.034 5.112 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000102937037 555165054 /nfs/dbraw/zinc/16/50/54/555165054.db2.gz HVQBWHRFWYWTAU-DEOSSOPVSA-N 1 2 594.034 5.112 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103022234 555213348 /nfs/dbraw/zinc/21/33/48/555213348.db2.gz MXRBYNIQJPAFBU-AREMUKBSSA-N 1 2 581.493 5.184 50 0 KKAALO Cc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103031545 555219335 /nfs/dbraw/zinc/21/93/35/555219335.db2.gz JOSSEKNLHCYQMB-AREMUKBSSA-N 1 2 532.006 6.775 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000103031460 555219396 /nfs/dbraw/zinc/21/93/96/555219396.db2.gz XYMLKJKXZOQZFN-SANMLTNESA-N 1 2 551.055 5.514 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103032821 555220382 /nfs/dbraw/zinc/22/03/82/555220382.db2.gz GRVJGVZEMBOXCA-AREMUKBSSA-N 1 2 535.493 5.266 50 0 KKAALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000103032777 555220387 /nfs/dbraw/zinc/22/03/87/555220387.db2.gz LOYSKHMIGBQPHY-AREMUKBSSA-N 1 2 569.045 5.632 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103032858 555220456 /nfs/dbraw/zinc/22/04/56/555220456.db2.gz ALDCUJDMNLAXMW-SANMLTNESA-N 1 2 553.046 5.932 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103041484 555225462 /nfs/dbraw/zinc/22/54/62/555225462.db2.gz UITUTVKHLYKJPV-UHFFFAOYSA-N 1 2 617.859 8.867 50 0 KKAALO CCCCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000103041484 555225464 /nfs/dbraw/zinc/22/54/64/555225464.db2.gz UITUTVKHLYKJPV-UHFFFAOYSA-N 1 2 617.859 8.867 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000103045684 555227913 /nfs/dbraw/zinc/22/79/13/555227913.db2.gz ZLMNWVWUJAJALH-SANMLTNESA-N 1 2 557.474 5.505 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045757 555227946 /nfs/dbraw/zinc/22/79/46/555227946.db2.gz LOFDEMHRTMZXOR-SANMLTNESA-N 1 2 549.092 6.057 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000103045762 555227972 /nfs/dbraw/zinc/22/79/72/555227972.db2.gz MCBCWCOCRHTELZ-VWLOTQADSA-N 1 2 561.893 6.149 50 0 KKAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103049033 555230825 /nfs/dbraw/zinc/23/08/25/555230825.db2.gz MIOVLJYQWABTCO-RUZDIDTESA-N 1 2 572.571 5.837 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)o2)[nH+]1 ZINC000103049753 555231964 /nfs/dbraw/zinc/23/19/64/555231964.db2.gz XBNPJUSCADJMIV-UHFFFAOYSA-N 1 2 581.664 6.288 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cccc(OC)c2)cc1 ZINC000103075020 555254638 /nfs/dbraw/zinc/25/46/38/555254638.db2.gz GXMHLARPPDVXQE-MHZLTWQESA-N 1 2 557.474 5.505 50 0 KKAALO O=C(NCc1ccco1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000103077628 555256386 /nfs/dbraw/zinc/25/63/86/555256386.db2.gz WEXAOIVIXYSMEG-UHFFFAOYSA-N 1 2 565.695 6.619 50 0 KKAALO O=C(NCc1ccco1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000103077628 555256388 /nfs/dbraw/zinc/25/63/88/555256388.db2.gz WEXAOIVIXYSMEG-UHFFFAOYSA-N 1 2 565.695 6.619 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103078641 555257228 /nfs/dbraw/zinc/25/72/28/555257228.db2.gz MTMCMKRYMIQLIE-VWLOTQADSA-N 1 2 573.464 6.125 50 0 KKAALO CCCc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000103080073 555258826 /nfs/dbraw/zinc/25/88/26/555258826.db2.gz RVYXUKLFYNMZIP-NDEPHWFRSA-N 1 2 546.655 5.770 50 0 KKAALO CCCSc1ncccc1C(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000103089612 555268510 /nfs/dbraw/zinc/26/85/10/555268510.db2.gz AFRIWLOIWREKOB-UHFFFAOYSA-N 1 2 549.737 5.762 50 0 KKAALO CCCSc1ncccc1C(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000103089612 555268512 /nfs/dbraw/zinc/26/85/12/555268512.db2.gz AFRIWLOIWREKOB-UHFFFAOYSA-N 1 2 549.737 5.762 50 0 KKAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000103106447 555283253 /nfs/dbraw/zinc/28/32/53/555283253.db2.gz UEUVAXZBJGMEAI-NDEPHWFRSA-N 1 2 560.682 6.052 50 0 KKAALO O=C(c1sc(Cl)c(Cl)c1Cl)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103106866 555283268 /nfs/dbraw/zinc/28/32/68/555283268.db2.gz MCYUSXNLSFHDNL-UHFFFAOYSA-N 1 2 592.803 7.969 50 0 KKAALO CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCC3)cs2)cc1 ZINC000103121358 555290468 /nfs/dbraw/zinc/29/04/68/555290468.db2.gz HLHNLDHAYHATDQ-UHFFFAOYSA-N 1 2 551.800 7.901 50 0 KKAALO CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCC3)cs2)cc1 ZINC000103121358 555290471 /nfs/dbraw/zinc/29/04/71/555290471.db2.gz HLHNLDHAYHATDQ-UHFFFAOYSA-N 1 2 551.800 7.901 50 0 KKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3F)CC2)c2ccc(Cl)cc2)c1 ZINC000103125176 555293260 /nfs/dbraw/zinc/29/32/60/555293260.db2.gz ZMESTRZHQHKLRG-DEOSSOPVSA-N 1 2 537.484 5.705 50 0 KKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3F)CC2)c2ccc(Cl)cc2)c1 ZINC000103125179 555293265 /nfs/dbraw/zinc/29/32/65/555293265.db2.gz ZMESTRZHQHKLRG-XMMPIXPASA-N 1 2 537.484 5.705 50 0 KKAALO CCCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@@H+](Cc2ccccc2)C3)nnc1-c1ccc(OC)cc1 ZINC000103134852 555304408 /nfs/dbraw/zinc/30/44/08/555304408.db2.gz LGIKCHDUDODYSK-QFIPXVFZSA-N 1 2 633.840 6.670 50 0 KKAALO CCCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@H+](Cc2ccccc2)C3)nnc1-c1ccc(OC)cc1 ZINC000103134852 555304411 /nfs/dbraw/zinc/30/44/11/555304411.db2.gz LGIKCHDUDODYSK-QFIPXVFZSA-N 1 2 633.840 6.670 50 0 KKAALO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4C(F)(F)F)CC3)nc2)cc1Cl ZINC000103310203 555357846 /nfs/dbraw/zinc/35/78/46/555357846.db2.gz OZLSEYMFEHZBRB-UHFFFAOYSA-N 1 2 524.996 5.185 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)c1 ZINC000103372239 555367326 /nfs/dbraw/zinc/36/73/26/555367326.db2.gz JKXZGDHACNTYKU-UHFFFAOYSA-N 1 2 554.616 6.954 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c1 ZINC000103372886 555367656 /nfs/dbraw/zinc/36/76/56/555367656.db2.gz ODFNNEQUMPBAMS-UHFFFAOYSA-N 1 2 574.725 6.155 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)C1 ZINC000103372897 555367665 /nfs/dbraw/zinc/36/76/65/555367665.db2.gz RVKZFCJKRZGJLI-CUBQBAPOSA-N 1 2 591.583 7.133 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103372966 555368067 /nfs/dbraw/zinc/36/80/67/555368067.db2.gz LOFLMNPBIFOFBY-LEAFIULHSA-N 1 2 543.111 6.171 50 0 KKAALO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)[nH+]1 ZINC000103382814 555372786 /nfs/dbraw/zinc/37/27/86/555372786.db2.gz JVIFNIQENYAUCK-UHFFFAOYSA-N 1 2 542.684 5.122 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103385198 555373629 /nfs/dbraw/zinc/37/36/29/555373629.db2.gz OQXTZXQLMMVYFF-UHFFFAOYSA-N 1 2 574.725 6.155 50 0 KKAALO CCS(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccc(Cl)cc4C)cn32)CC1 ZINC000103387326 555374418 /nfs/dbraw/zinc/37/44/18/555374418.db2.gz YKMNZHXYKRTZLX-UHFFFAOYSA-N 1 2 543.520 5.751 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103390948 555376007 /nfs/dbraw/zinc/37/60/07/555376007.db2.gz HQBHGYZEQJKIHN-UHFFFAOYSA-N 1 2 574.725 6.236 50 0 KKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103392269 555376601 /nfs/dbraw/zinc/37/66/01/555376601.db2.gz FVTKQBFCWJSSEH-UHFFFAOYSA-N 1 2 605.060 7.064 50 0 KKAALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103396907 555382673 /nfs/dbraw/zinc/38/26/73/555382673.db2.gz UBEGPDCPQZOILF-UHFFFAOYSA-N 1 2 608.586 7.664 50 0 KKAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398327 555385014 /nfs/dbraw/zinc/38/50/14/555385014.db2.gz WGBYLLIWFSJZHC-UHFFFAOYSA-N 1 2 546.671 6.980 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)[C@@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103408727 555394698 /nfs/dbraw/zinc/39/46/98/555394698.db2.gz WFQPQHJGAINGQK-GGXMVOPNSA-N 1 2 587.164 6.570 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)[C@@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103418798 555398544 /nfs/dbraw/zinc/39/85/44/555398544.db2.gz NZPCZWQXDGFPJR-UHSQPCAPSA-N 1 2 570.709 6.056 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5OC)CC4)n3c2)c1 ZINC000103418874 555398676 /nfs/dbraw/zinc/39/86/76/555398676.db2.gz YBANNIQSAMJMHT-UHFFFAOYSA-N 1 2 600.716 5.721 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5OC)CC4)n3c2)c1 ZINC000103418920 555399013 /nfs/dbraw/zinc/39/90/13/555399013.db2.gz XCSKVOSKAIIRGF-UHFFFAOYSA-N 1 2 618.706 5.860 50 0 KKAALO O=C(C1CCCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103421357 555402227 /nfs/dbraw/zinc/40/22/27/555402227.db2.gz NIEXKOZMHSIILJ-UHFFFAOYSA-N 1 2 555.147 7.371 50 0 KKAALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103421369 555402238 /nfs/dbraw/zinc/40/22/38/555402238.db2.gz XHIIPIMXDPEPIY-UHFFFAOYSA-N 1 2 607.179 7.397 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@H](OC)C3)CC2)c1 ZINC000103422761 555403111 /nfs/dbraw/zinc/40/31/11/555403111.db2.gz MENMFGZVUVZMNN-UHSQPCAPSA-N 1 2 538.692 5.526 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)c1 ZINC000103422763 555403152 /nfs/dbraw/zinc/40/31/52/555403152.db2.gz MENMFGZVUVZMNN-WNJJXGMVSA-N 1 2 538.692 5.526 50 0 KKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc6cccnc65)CC4)n3c2)c1 ZINC000103424724 555404689 /nfs/dbraw/zinc/40/46/89/555404689.db2.gz SKBOTZKEWCGISJ-UHFFFAOYSA-N 1 2 587.749 6.340 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000103427488 555408726 /nfs/dbraw/zinc/40/87/26/555408726.db2.gz SOXKOJZEBBFHBI-UHFFFAOYSA-N 1 2 577.172 7.886 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000103427520 555409047 /nfs/dbraw/zinc/40/90/47/555409047.db2.gz GXIKEESIKDWLBJ-UHFFFAOYSA-N 1 2 565.117 6.905 50 0 KKAALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103434627 555417123 /nfs/dbraw/zinc/41/71/23/555417123.db2.gz RWCHCOVSHVXFFW-UHFFFAOYSA-N 1 2 573.118 5.837 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000103434749 555417325 /nfs/dbraw/zinc/41/73/25/555417325.db2.gz DFUYWQDFIXHPGN-UHFFFAOYSA-N 1 2 551.090 6.597 50 0 KKAALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103434844 555417425 /nfs/dbraw/zinc/41/74/25/555417425.db2.gz YFVJZMUMDJHWMR-UHFFFAOYSA-N 1 2 539.054 6.727 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103521780 555426938 /nfs/dbraw/zinc/42/69/38/555426938.db2.gz AVMJEHWRTVYLQJ-XMFJDCMESA-N 1 2 570.645 5.994 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103521780 555426942 /nfs/dbraw/zinc/42/69/42/555426942.db2.gz AVMJEHWRTVYLQJ-XMFJDCMESA-N 1 2 570.645 5.994 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103522444 555427241 /nfs/dbraw/zinc/42/72/41/555427241.db2.gz GLLHIFQTIAZWGQ-PWCMIJAKSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000103522444 555427244 /nfs/dbraw/zinc/42/72/44/555427244.db2.gz GLLHIFQTIAZWGQ-PWCMIJAKSA-N 1 2 566.872 5.970 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103536753 555436404 /nfs/dbraw/zinc/43/64/04/555436404.db2.gz MMXUILCWEYLKHK-HATVSKDLSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103536753 555436409 /nfs/dbraw/zinc/43/64/09/555436409.db2.gz MMXUILCWEYLKHK-HATVSKDLSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000104100920 571373828 /nfs/dbraw/zinc/37/38/28/571373828.db2.gz COWVBSTZYBBWJT-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000104100920 571373829 /nfs/dbraw/zinc/37/38/29/571373829.db2.gz COWVBSTZYBBWJT-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO CCCC[N@H+](CCCNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000104773078 571386041 /nfs/dbraw/zinc/38/60/41/571386041.db2.gz BTFRNSIBNGKDBU-ZTOMLWHTSA-N 1 2 568.158 6.936 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O)c1ccccc1 ZINC000104773078 571386043 /nfs/dbraw/zinc/38/60/43/571386043.db2.gz BTFRNSIBNGKDBU-ZTOMLWHTSA-N 1 2 568.158 6.936 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@H+](Cc3cc(C)ccc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966719 571388514 /nfs/dbraw/zinc/38/85/14/571388514.db2.gz AIPNSURLKHRODG-ILBGXUMGSA-N 1 2 503.643 5.470 50 0 KKAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(C[N@@H+](Cc3cc(C)ccc3C)[C@H](C)c3ccccc3)n2)C1 ZINC000104966719 571388515 /nfs/dbraw/zinc/38/85/15/571388515.db2.gz AIPNSURLKHRODG-ILBGXUMGSA-N 1 2 503.643 5.470 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)cc1 ZINC000105059938 571390527 /nfs/dbraw/zinc/39/05/27/571390527.db2.gz VIWUNFPAPGVQTB-XHCCPWGMSA-N 1 2 539.101 5.122 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)cc1 ZINC000105059938 571390528 /nfs/dbraw/zinc/39/05/28/571390528.db2.gz VIWUNFPAPGVQTB-XHCCPWGMSA-N 1 2 539.101 5.122 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000105060245 571390726 /nfs/dbraw/zinc/39/07/26/571390726.db2.gz YYSAKWIXFMJETR-WXTAPIANSA-N 1 2 560.617 5.618 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000105060245 571390728 /nfs/dbraw/zinc/39/07/28/571390728.db2.gz YYSAKWIXFMJETR-WXTAPIANSA-N 1 2 560.617 5.618 50 0 KKAALO Cc1[nH+]c2cc(NP(=O)(/C=C(\Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)ccc2n1-c1ccccc1 ZINC000105901060 571409291 /nfs/dbraw/zinc/40/92/91/571409291.db2.gz FBOZETJRUJRTRJ-IUWSMASESA-N 1 2 544.422 9.499 50 0 KKAALO Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC[NH+](C)CC2)C1(C)C ZINC000106103537 571411390 /nfs/dbraw/zinc/41/13/90/571411390.db2.gz UBUUVUDADUWAJX-BOPYDDIESA-N 1 2 621.870 6.579 50 0 KKAALO COc1ccc(C2CC(=O)C(C(c3ccc(OCC[NH+]4CCOCC4)cc3)C3C(=O)CC(c4ccc(OC)cc4)CC3=O)C(=O)C2)cc1 ZINC000150384205 571468131 /nfs/dbraw/zinc/46/81/31/571468131.db2.gz CFKYGDMYOMHOBD-UHFFFAOYSA-N 1 2 653.772 5.162 50 0 KKAALO O=C1N[C@@H](c2c(Br)cc(Br)c(O)c2Br)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000150399620 571477717 /nfs/dbraw/zinc/47/77/17/571477717.db2.gz ZTBZIKMHULFZID-HXUWFJFHSA-N 1 2 628.184 6.728 50 0 KKAALO O=C1N[C@@H](c2c(Br)cc(Br)c(O)c2Br)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000150399620 571477718 /nfs/dbraw/zinc/47/77/18/571477718.db2.gz ZTBZIKMHULFZID-HXUWFJFHSA-N 1 2 628.184 6.728 50 0 KKAALO CCCCn1c(SCC(=O)Nc2c(I)cc(I)cc2I)nnc1[C@H](CC)[NH+](C)C ZINC000150410255 571482701 /nfs/dbraw/zinc/48/27/01/571482701.db2.gz JUBVKDQVWSELTK-HNNXBMFYSA-N 1 2 753.230 5.636 50 0 KKAALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)n2c1 ZINC000150418564 571486701 /nfs/dbraw/zinc/48/67/01/571486701.db2.gz MYKJFSFOOHQZSC-UHFFFAOYSA-N 1 2 638.521 8.652 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000150426861 571491075 /nfs/dbraw/zinc/49/10/75/571491075.db2.gz WYKNDXWQBFUWHB-UHFFFAOYSA-N 1 2 655.839 9.016 50 0 KKAALO O=C(NCc1ccc(F)cc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000150426861 571491077 /nfs/dbraw/zinc/49/10/77/571491077.db2.gz WYKNDXWQBFUWHB-UHFFFAOYSA-N 1 2 655.839 9.016 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)c2cccc(OC)c2)cc1 ZINC000150431786 571493704 /nfs/dbraw/zinc/49/37/04/571493704.db2.gz UBRVNECNVUPYEL-NDEPHWFRSA-N 1 2 638.548 6.468 50 0 KKAALO CCOc1ccc(-n2c(O)c(C(c3ccc(OC)c(C[N@@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4ccc(OCC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000150448834 571501720 /nfs/dbraw/zinc/50/17/20/571501720.db2.gz HNTDQGYANSTMDV-UHFFFAOYSA-N 1 2 771.962 6.375 50 0 KKAALO CCOc1ccc(-n2c(O)c(C(c3ccc(OC)c(C[N@H+]4CCCC(C)(C)C4)c3)c3c(=O)[nH]c(=S)n(-c4ccc(OCC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000150448834 571501723 /nfs/dbraw/zinc/50/17/23/571501723.db2.gz HNTDQGYANSTMDV-UHFFFAOYSA-N 1 2 771.962 6.375 50 0 KKAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl ZINC000150481414 571512602 /nfs/dbraw/zinc/51/26/02/571512602.db2.gz KUDYQIDJJKWCLZ-RUZDIDTESA-N 1 2 642.506 6.155 50 0 KKAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl ZINC000150481414 571512604 /nfs/dbraw/zinc/51/26/04/571512604.db2.gz KUDYQIDJJKWCLZ-RUZDIDTESA-N 1 2 642.506 6.155 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N[C@H](C)CCc3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150496001 571517872 /nfs/dbraw/zinc/51/78/72/571517872.db2.gz HGOFOVCSIORBJS-GDLZYMKVSA-N 1 2 649.857 7.735 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N[C@H](C)CCc3ccccc3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150496001 571517875 /nfs/dbraw/zinc/51/78/75/571517875.db2.gz HGOFOVCSIORBJS-GDLZYMKVSA-N 1 2 649.857 7.735 50 0 KKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccccc4OC)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495969 571517951 /nfs/dbraw/zinc/51/79/51/571517951.db2.gz OEHTZCVSEDVKPB-UHFFFAOYSA-N 1 2 692.882 6.955 50 0 KKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccccc4OC)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495969 571517953 /nfs/dbraw/zinc/51/79/53/571517953.db2.gz OEHTZCVSEDVKPB-UHFFFAOYSA-N 1 2 692.882 6.955 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000150506862 571519212 /nfs/dbraw/zinc/51/92/12/571519212.db2.gz WJLOHCRQYYGUAS-UHFFFAOYSA-N 1 2 633.626 7.696 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc4c(c3)[nH+]c(C(C)C)n4C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263586590 572124320 /nfs/dbraw/zinc/12/43/20/572124320.db2.gz VZSFAKUMCCCIQJ-NDEPHWFRSA-N 1 2 669.823 6.484 50 0 KKAALO COc1ccc2cc([C@@H]3c4cn(C(C)C)c5cccc(c45)NC4=C3C(=O)N(C(C)=O)C4)c(N3CCCCC3)[nH+]c2c1 ZINC000263586718 572124674 /nfs/dbraw/zinc/12/46/74/572124674.db2.gz XDTKWZYZANUPQI-GDLZYMKVSA-N 1 2 549.675 5.970 50 0 KKAALO Cc1cc(-c2ccc(OCC(=O)N3CC=C(c4ccccc4)CC3)c(C[NH+]3CCOCC3)c2)c2ccccc2n1 ZINC000299766312 572135510 /nfs/dbraw/zinc/13/55/10/572135510.db2.gz CEYMORRXUMMKQO-UHFFFAOYSA-N 1 2 533.672 5.737 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000227019869 572147419 /nfs/dbraw/zinc/14/74/19/572147419.db2.gz UIOGEXJBGYNMDY-KIHHCIJBSA-N 1 2 555.915 5.652 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000227019869 572147424 /nfs/dbraw/zinc/14/74/24/572147424.db2.gz UIOGEXJBGYNMDY-KIHHCIJBSA-N 1 2 555.915 5.652 50 0 KKAALO Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000334160696 572154030 /nfs/dbraw/zinc/15/40/30/572154030.db2.gz KGHOEOAKQQJGPL-UHFFFAOYSA-N 1 2 527.615 5.385 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000229613464 572156517 /nfs/dbraw/zinc/15/65/17/572156517.db2.gz HCFZZKMJKWNJNM-CPJIJYJCSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000229613464 572156522 /nfs/dbraw/zinc/15/65/22/572156522.db2.gz HCFZZKMJKWNJNM-CPJIJYJCSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229613210 572156611 /nfs/dbraw/zinc/15/66/11/572156611.db2.gz HJIJOMZEEAUFHC-IZJWOVIGSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229613210 572156615 /nfs/dbraw/zinc/15/66/15/572156615.db2.gz HJIJOMZEEAUFHC-IZJWOVIGSA-N 1 2 591.063 6.339 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229614837 572157134 /nfs/dbraw/zinc/15/71/34/572157134.db2.gz GTDNAVTVVQFCPM-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229614837 572157139 /nfs/dbraw/zinc/15/71/39/572157139.db2.gz GTDNAVTVVQFCPM-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000229645698 572158880 /nfs/dbraw/zinc/15/88/80/572158880.db2.gz NVJWCKGKRXFPBN-URURZURFSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000229645698 572158883 /nfs/dbraw/zinc/15/88/83/572158883.db2.gz NVJWCKGKRXFPBN-URURZURFSA-N 1 2 589.091 7.111 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229648908 572159007 /nfs/dbraw/zinc/15/90/07/572159007.db2.gz MGKOMNMQYXSJFY-IDFSYQMWSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229648908 572159011 /nfs/dbraw/zinc/15/90/11/572159011.db2.gz MGKOMNMQYXSJFY-IDFSYQMWSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000229858366 572161530 /nfs/dbraw/zinc/16/15/30/572161530.db2.gz XHQKDOQCUSFTIT-XJYHXZFBSA-N 1 2 595.482 6.842 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000229858366 572161537 /nfs/dbraw/zinc/16/15/37/572161537.db2.gz XHQKDOQCUSFTIT-XJYHXZFBSA-N 1 2 595.482 6.842 50 0 KKAALO COC(=O)C1CC[NH+](CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000229864489 572162459 /nfs/dbraw/zinc/16/24/59/572162459.db2.gz JIOMKYCHPCDJIQ-DDTGZMDMSA-N 1 2 540.491 6.001 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000229970393 572175365 /nfs/dbraw/zinc/17/53/65/572175365.db2.gz PNDSHIATOJKPKN-QJGCUMMJSA-N 1 2 562.851 5.117 50 0 biogenic KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000229970393 572175369 /nfs/dbraw/zinc/17/53/69/572175369.db2.gz PNDSHIATOJKPKN-QJGCUMMJSA-N 1 2 562.851 5.117 50 0 biogenic KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229987863 572177137 /nfs/dbraw/zinc/17/71/37/572177137.db2.gz VHSJHNMGXXIYGX-IZJWOVIGSA-N 1 2 570.601 5.406 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229987863 572177141 /nfs/dbraw/zinc/17/71/41/572177141.db2.gz VHSJHNMGXXIYGX-IZJWOVIGSA-N 1 2 570.601 5.406 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000229994690 572177171 /nfs/dbraw/zinc/17/71/71/572177171.db2.gz XTCJKEOGQONHSE-IZJWOVIGSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000229994690 572177174 /nfs/dbraw/zinc/17/71/74/572177174.db2.gz XTCJKEOGQONHSE-IZJWOVIGSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc([C@H]([NH2+][C@H](C)c2ccccc2)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000245325260 572231264 /nfs/dbraw/zinc/23/12/64/572231264.db2.gz DNHREJPBNLHGJH-SSZQKOKISA-N 1 2 597.821 10.193 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000245330411 572236430 /nfs/dbraw/zinc/23/64/30/572236430.db2.gz YICKRKLSKURNSU-WGDIFIGCSA-N 1 2 546.495 5.515 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl ZINC000245330411 572236431 /nfs/dbraw/zinc/23/64/31/572236431.db2.gz YICKRKLSKURNSU-WGDIFIGCSA-N 1 2 546.495 5.515 50 0 KKAALO C[N@@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000245343139 572237841 /nfs/dbraw/zinc/23/78/41/572237841.db2.gz GJXIKLMWMHVHLL-MPZGHSIBSA-N 1 2 541.478 6.964 50 0 KKAALO C[N@H+]1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)c2ccccc2)[C@]12c1ccccc1N(Cc1ccccc1Cl)C2=O ZINC000245343139 572237844 /nfs/dbraw/zinc/23/78/44/572237844.db2.gz GJXIKLMWMHVHLL-MPZGHSIBSA-N 1 2 541.478 6.964 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247805041 572245050 /nfs/dbraw/zinc/24/50/50/572245050.db2.gz AJXGNGZZVCYLQA-GYPIRZFJSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247805041 572245052 /nfs/dbraw/zinc/24/50/52/572245052.db2.gz AJXGNGZZVCYLQA-GYPIRZFJSA-N 1 2 583.446 7.114 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247807333 572245343 /nfs/dbraw/zinc/24/53/43/572245343.db2.gz BZUVZYPRDNHSKS-LUIYPFIDSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247807333 572245346 /nfs/dbraw/zinc/24/53/46/572245346.db2.gz BZUVZYPRDNHSKS-LUIYPFIDSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247806795 572245411 /nfs/dbraw/zinc/24/54/11/572245411.db2.gz BNLNAGUUOSJUPJ-UPOHCCNUSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247806795 572245412 /nfs/dbraw/zinc/24/54/12/572245412.db2.gz BNLNAGUUOSJUPJ-UPOHCCNUSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247848137 572246416 /nfs/dbraw/zinc/24/64/16/572246416.db2.gz HSBCWTOZLIASCS-LUIYPFIDSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247848137 572246417 /nfs/dbraw/zinc/24/64/17/572246417.db2.gz HSBCWTOZLIASCS-LUIYPFIDSA-N 1 2 599.901 7.629 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247878981 572247997 /nfs/dbraw/zinc/24/79/97/572247997.db2.gz UZPCINOSVJYMKQ-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247878981 572247999 /nfs/dbraw/zinc/24/79/99/572247999.db2.gz UZPCINOSVJYMKQ-GYPIRZFJSA-N 1 2 565.456 6.975 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000247892954 572248760 /nfs/dbraw/zinc/24/87/60/572248760.db2.gz GLLHIFQTIAZWGQ-FZTAYZORSA-N 1 2 566.872 5.970 50 0 KKAALO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000247892954 572248761 /nfs/dbraw/zinc/24/87/61/572248761.db2.gz GLLHIFQTIAZWGQ-FZTAYZORSA-N 1 2 566.872 5.970 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1OC ZINC000247899597 572249043 /nfs/dbraw/zinc/24/90/43/572249043.db2.gz FCBSZUIEBFRWOV-CPJIJYJCSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1OC ZINC000247899597 572249046 /nfs/dbraw/zinc/24/90/46/572249046.db2.gz FCBSZUIEBFRWOV-CPJIJYJCSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000247908965 572249176 /nfs/dbraw/zinc/24/91/76/572249176.db2.gz JHARCBVMTBBHAN-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000247908965 572249177 /nfs/dbraw/zinc/24/91/77/572249177.db2.gz JHARCBVMTBBHAN-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000247959848 572250977 /nfs/dbraw/zinc/25/09/77/572250977.db2.gz PNDSHIATOJKPKN-LXEATBNUSA-N 1 2 562.851 5.117 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000247959848 572250978 /nfs/dbraw/zinc/25/09/78/572250978.db2.gz PNDSHIATOJKPKN-LXEATBNUSA-N 1 2 562.851 5.117 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248124696 572254398 /nfs/dbraw/zinc/25/43/98/572254398.db2.gz HCFZZKMJKWNJNM-ZGFYEYRMSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248124696 572254400 /nfs/dbraw/zinc/25/44/00/572254400.db2.gz HCFZZKMJKWNJNM-ZGFYEYRMSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248132738 572254710 /nfs/dbraw/zinc/25/47/10/572254710.db2.gz BJBLNPCNODJRDX-KCQQKVKYSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000248132738 572254712 /nfs/dbraw/zinc/25/47/12/572254712.db2.gz BJBLNPCNODJRDX-KCQQKVKYSA-N 1 2 558.609 6.124 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c(OC)c1 ZINC000248140427 572255218 /nfs/dbraw/zinc/25/52/18/572255218.db2.gz PLWQDHYCKXVZKF-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c(OC)c1 ZINC000248140427 572255219 /nfs/dbraw/zinc/25/52/19/572255219.db2.gz PLWQDHYCKXVZKF-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248146370 572255483 /nfs/dbraw/zinc/25/54/83/572255483.db2.gz STOAPNMOTXHAIM-ZGFYEYRMSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248146370 572255486 /nfs/dbraw/zinc/25/54/86/572255486.db2.gz STOAPNMOTXHAIM-ZGFYEYRMSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000248146192 572255498 /nfs/dbraw/zinc/25/54/98/572255498.db2.gz SJPVAXGBPOKESA-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000248146192 572255500 /nfs/dbraw/zinc/25/55/00/572255500.db2.gz SJPVAXGBPOKESA-HXLKRRFRSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248153458 572255712 /nfs/dbraw/zinc/25/57/12/572255712.db2.gz XTCJKEOGQONHSE-JXFTZBDYSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000248153458 572255714 /nfs/dbraw/zinc/25/57/14/572255714.db2.gz XTCJKEOGQONHSE-JXFTZBDYSA-N 1 2 556.618 5.686 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248382865 572258756 /nfs/dbraw/zinc/25/87/56/572258756.db2.gz YKFUPMVNJQQBKK-HXLKRRFRSA-N 1 2 584.628 5.796 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000248382865 572258759 /nfs/dbraw/zinc/25/87/59/572258759.db2.gz YKFUPMVNJQQBKK-HXLKRRFRSA-N 1 2 584.628 5.796 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000253371401 572282195 /nfs/dbraw/zinc/28/21/95/572282195.db2.gz BDZPJTAIFCPYQM-CPJIJYJCSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000253371401 572282196 /nfs/dbraw/zinc/28/21/96/572282196.db2.gz BDZPJTAIFCPYQM-CPJIJYJCSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000253371400 572282202 /nfs/dbraw/zinc/28/22/02/572282202.db2.gz BDZPJTAIFCPYQM-ACZXLBTNSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000253371400 572282203 /nfs/dbraw/zinc/28/22/03/572282203.db2.gz BDZPJTAIFCPYQM-ACZXLBTNSA-N 1 2 555.634 5.852 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253487218 572290311 /nfs/dbraw/zinc/29/03/11/572290311.db2.gz GVRBTXXOBMXJLS-ACZXLBTNSA-N 1 2 623.492 6.900 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253487218 572290312 /nfs/dbraw/zinc/29/03/12/572290312.db2.gz GVRBTXXOBMXJLS-ACZXLBTNSA-N 1 2 623.492 6.900 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000253487475 572290605 /nfs/dbraw/zinc/29/06/05/572290605.db2.gz KTRQPGCQCLNHPI-MPPVQRIUSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000253487475 572290606 /nfs/dbraw/zinc/29/06/06/572290606.db2.gz KTRQPGCQCLNHPI-MPPVQRIUSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253487592 572290663 /nfs/dbraw/zinc/29/06/63/572290663.db2.gz MGKOMNMQYXSJFY-YRAGKPRHSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253487592 572290664 /nfs/dbraw/zinc/29/06/64/572290664.db2.gz MGKOMNMQYXSJFY-YRAGKPRHSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000253487860 572290845 /nfs/dbraw/zinc/29/08/45/572290845.db2.gz SACHLSJCRCWLQK-XAZDILKDSA-N 1 2 594.589 6.554 50 0 KKAALO O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000253487860 572290846 /nfs/dbraw/zinc/29/08/46/572290846.db2.gz SACHLSJCRCWLQK-XAZDILKDSA-N 1 2 594.589 6.554 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253487797 572290918 /nfs/dbraw/zinc/29/09/18/572290918.db2.gz QHQGFFQVGDYKFW-JWXXLELASA-N 1 2 614.654 5.611 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253487797 572290919 /nfs/dbraw/zinc/29/09/19/572290919.db2.gz QHQGFFQVGDYKFW-JWXXLELASA-N 1 2 614.654 5.611 50 0 KKAALO COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)ccc1OCc1ccccc1 ZINC000022023286 1069756242 /nfs/dbraw/zinc/75/62/42/1069756242.db2.gz SEUHZHQHSUSYKX-JGCGQSQUSA-N 1 2 530.064 7.093 50 0 KKAALO COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)ccc1OCc1ccccc1 ZINC000022023286 1069756262 /nfs/dbraw/zinc/75/62/62/1069756262.db2.gz SEUHZHQHSUSYKX-JGCGQSQUSA-N 1 2 530.064 7.093 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)c(OC)c1 ZINC000247904049 1069845108 /nfs/dbraw/zinc/84/51/08/1069845108.db2.gz WPGGYJUEXCAPOP-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)c(OC)c1 ZINC000247904049 1069845131 /nfs/dbraw/zinc/84/51/31/1069845131.db2.gz WPGGYJUEXCAPOP-IDFSYQMWSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c(OC)c1 ZINC000102278549 1069852400 /nfs/dbraw/zinc/85/24/00/1069852400.db2.gz ZPXPYQQUQDGVOP-QHCPKHFHSA-N 1 2 579.015 6.390 50 0 KKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c(OC)c1 ZINC000102278549 1069852425 /nfs/dbraw/zinc/85/24/25/1069852425.db2.gz ZPXPYQQUQDGVOP-QHCPKHFHSA-N 1 2 579.015 6.390 50 0 KKAALO CCOC(=O)c1oc2cccc(OC[C@H](O)C[N@@H+]3CCn4c5ccc(C)cc5c5c4[C@@H]3CCC5)c2c1C ZINC000023549919 1070895280 /nfs/dbraw/zinc/89/52/80/1070895280.db2.gz GDNBVOSWDOTJHB-YKSBVNFPSA-N 1 2 502.611 5.314 50 0 KKAALO CCOC(=O)c1oc2cccc(OC[C@H](O)C[N@H+]3CCn4c5ccc(C)cc5c5c4[C@@H]3CCC5)c2c1C ZINC000023549919 1070895303 /nfs/dbraw/zinc/89/53/03/1070895303.db2.gz GDNBVOSWDOTJHB-YKSBVNFPSA-N 1 2 502.611 5.314 50 0 KKAALO C[NH+]1C(c2ccccc2)=CC(=CC=C2c3cc(S(=O)(=O)Oc4ccccc4)ccc3-c3ccc(S(=O)(=O)Oc4ccccc4)cc32)C=C1c1ccccc1 ZINC000685944666 1070944980 /nfs/dbraw/zinc/94/49/80/1070944980.db2.gz RPDWWHVKROSKQR-UHFFFAOYSA-N 1 2 747.894 9.588 50 0 KKAALO O=C([C@@H](c1ccccc1)C1CCCC1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000020598959 1070953498 /nfs/dbraw/zinc/95/34/98/1070953498.db2.gz KMQUSHJYDIIWCR-HKBQPEDESA-N 1 2 513.682 5.295 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101308037 1070956502 /nfs/dbraw/zinc/95/65/02/1070956502.db2.gz VLYAWOGPWAATSW-TVNXZVQQSA-N 1 2 511.581 5.372 50 0 KKAALO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101308037 1070956518 /nfs/dbraw/zinc/95/65/18/1070956518.db2.gz VLYAWOGPWAATSW-TVNXZVQQSA-N 1 2 511.581 5.372 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101343957 1070957515 /nfs/dbraw/zinc/95/75/15/1070957515.db2.gz SLSLNGFHWOQONH-KHLUAOTOSA-N 1 2 544.676 6.682 50 0 KKAALO CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101343957 1070957528 /nfs/dbraw/zinc/95/75/28/1070957528.db2.gz SLSLNGFHWOQONH-KHLUAOTOSA-N 1 2 544.676 6.682 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000101368973 1070957596 /nfs/dbraw/zinc/95/75/96/1070957596.db2.gz NZTUBLJDNCPHMP-CXNUKBDRSA-N 1 2 555.634 5.852 50 0 KKAALO CCCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000101368973 1070957606 /nfs/dbraw/zinc/95/76/06/1070957606.db2.gz NZTUBLJDNCPHMP-CXNUKBDRSA-N 1 2 555.634 5.852 50 0 KKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)cc1 ZINC000150516635 1071173292 /nfs/dbraw/zinc/17/32/92/1071173292.db2.gz PZWQTZSPBGLBNF-UMSFTDKQSA-N 1 2 697.074 7.277 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C\c2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000033613724 1071200154 /nfs/dbraw/zinc/20/01/54/1071200154.db2.gz DUZCAPDMIWOKBQ-YUIUBULTSA-N 1 2 524.664 5.128 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C\c2cccs2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000033613724 1071200164 /nfs/dbraw/zinc/20/01/64/1071200164.db2.gz DUZCAPDMIWOKBQ-YUIUBULTSA-N 1 2 524.664 5.128 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229612319 1071251111 /nfs/dbraw/zinc/25/11/11/1071251111.db2.gz AFQLCWMWVKJBCF-GYPIRZFJSA-N 1 2 560.631 5.655 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229612319 1071251124 /nfs/dbraw/zinc/25/11/24/1071251124.db2.gz AFQLCWMWVKJBCF-GYPIRZFJSA-N 1 2 560.631 5.655 50 0 KKAALO COC(=O)c1ccc(C[N@@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1 ZINC000067641216 1072900387 /nfs/dbraw/zinc/90/03/87/1072900387.db2.gz INALKSLICRPRHC-HSZRJFAPSA-N 1 2 516.619 5.312 50 0 KKAALO COC(=O)c1ccc(C[N@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1 ZINC000067641216 1072900405 /nfs/dbraw/zinc/90/04/05/1072900405.db2.gz INALKSLICRPRHC-HSZRJFAPSA-N 1 2 516.619 5.312 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4ccc(Cl)c(Cl)c4)sc3c2)CC1 ZINC000000669470 551518573 /nfs/dbraw/zinc/51/85/73/551518573.db2.gz CNWGWUAGWWWDTD-UHFFFAOYSA-N 1 2 571.555 6.535 50 0 KKAALO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000001214613 551626287 /nfs/dbraw/zinc/62/62/87/551626287.db2.gz IOCTUAMMOOOKNO-IFMALSPDSA-N 1 2 538.401 5.808 50 0 KKAALO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000001214611 551626321 /nfs/dbraw/zinc/62/63/21/551626321.db2.gz IOCTUAMMOOOKNO-RBBKRZOGSA-N 1 2 538.401 5.808 50 0 KKAALO CCn1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000001274234 551635375 /nfs/dbraw/zinc/63/53/75/551635375.db2.gz FBKIMGKAZRJTNR-UHFFFAOYSA-N 1 2 570.488 5.051 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000001278326 551636041 /nfs/dbraw/zinc/63/60/41/551636041.db2.gz DRKWHMYCGUOUMF-ZGZOUGAKSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000001278326 551636044 /nfs/dbraw/zinc/63/60/44/551636044.db2.gz DRKWHMYCGUOUMF-ZGZOUGAKSA-N 1 2 552.845 5.661 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)c2cc1OC ZINC000001322920 551642095 /nfs/dbraw/zinc/64/20/95/551642095.db2.gz VHXOUUCYYCMITN-UHFFFAOYSA-N 1 2 582.678 6.232 50 0 biogenic KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Nc3cccc4ccccc43)c2cc1OC ZINC000002129568 551772384 /nfs/dbraw/zinc/77/23/84/551772384.db2.gz MTBABACQBXEMGM-UHFFFAOYSA-N 1 2 523.589 6.657 50 0 biogenic KKAALO COc1ccccc1[C@H]1N(c2ccc(Cl)c(Cl)c2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177870 551783939 /nfs/dbraw/zinc/78/39/39/551783939.db2.gz CRVNOGDZXQHCFK-HHHXNRCGSA-N 1 2 509.437 6.530 50 0 KKAALO CC(=O)C1=NN(c2ccc(Cl)c(Cl)c2)[C@H](c2c[nH]c3ccccc32)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000002177860 551783966 /nfs/dbraw/zinc/78/39/66/551783966.db2.gz YZKFQRLHFGCVMJ-GDLZYMKVSA-N 1 2 548.474 6.235 50 0 KKAALO COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1F)N1NC=NC1=[NH+]2 ZINC000002246497 551799889 /nfs/dbraw/zinc/79/98/89/551799889.db2.gz AHHAEFZVLADZFX-ZEQRLZLVSA-N 1 2 505.347 5.401 50 0 KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3sc4ccccc4c3Cl)c2cc1OC ZINC000002362753 552102967 /nfs/dbraw/zinc/10/29/67/552102967.db2.gz DWSXDUQHEXSTSC-UHFFFAOYSA-N 1 2 549.048 6.980 50 0 KKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1)Nc1cc(Cl)ccc1Cl ZINC000002423180 552116163 /nfs/dbraw/zinc/11/61/63/552116163.db2.gz AUOIERQUFKCZGU-UHFFFAOYSA-N 1 2 509.216 5.616 50 0 KKAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000002651944 552146931 /nfs/dbraw/zinc/14/69/31/552146931.db2.gz ZRKRDUQALDCGGL-MRXNPFEDSA-N 1 2 507.557 5.703 50 0 KKAALO CC[C@@H](c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1Cc1ccccc1)[NH+](C)C ZINC000002660627 552150262 /nfs/dbraw/zinc/15/02/62/552150262.db2.gz LEYDRTNITHMRJI-NRFANRHFSA-N 1 2 510.664 5.333 50 0 KKAALO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 ZINC000002714291 552161276 /nfs/dbraw/zinc/16/12/76/552161276.db2.gz QRENKDYVGXGJJC-UHFFFAOYSA-N 1 2 503.005 8.585 50 0 KKAALO CC[C@H](Sc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21)C(=O)Nc1ccc(F)cc1 ZINC000002969484 552242666 /nfs/dbraw/zinc/24/26/66/552242666.db2.gz QDLIEETZKBIUBA-VWLOTQADSA-N 1 2 539.640 5.827 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3c(C)cc(C)cc3C)n2n1 ZINC000002969369 552242725 /nfs/dbraw/zinc/24/27/25/552242725.db2.gz KOGUWKDTTRDXPH-UHFFFAOYSA-N 1 2 535.677 5.834 50 0 KKAALO O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000003204538 552304286 /nfs/dbraw/zinc/30/42/86/552304286.db2.gz JICSFFRHJOOBRG-UHFFFAOYSA-N 1 2 517.676 5.096 50 0 KKAALO Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)N5CC[NH+](Cc6ccccc6)CC5)c4)cc3)sc2c1 ZINC000003209602 552305352 /nfs/dbraw/zinc/30/53/52/552305352.db2.gz CVQDUYXUTHJOBB-UHFFFAOYSA-N 1 2 582.751 6.031 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000003289864 552339832 /nfs/dbraw/zinc/33/98/32/552339832.db2.gz SAMNELPCJUJUMC-GDLZYMKVSA-N 1 2 536.466 8.105 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1cc(C)c3ccccc3n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003307851 552349785 /nfs/dbraw/zinc/34/97/85/552349785.db2.gz UMRZHJILHQXDRH-FQEVSTJZSA-N 1 2 545.730 6.459 50 0 KKAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1cc(C)c3ccccc3n1)C[N@H+](Cc1ccccc1)CC2 ZINC000003307851 552349787 /nfs/dbraw/zinc/34/97/87/552349787.db2.gz UMRZHJILHQXDRH-FQEVSTJZSA-N 1 2 545.730 6.459 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1 ZINC000003670330 552410913 /nfs/dbraw/zinc/41/09/13/552410913.db2.gz MWAAGWWJHZAQSL-HHHXNRCGSA-N 1 2 527.452 5.532 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1 ZINC000003670330 552410916 /nfs/dbraw/zinc/41/09/16/552410916.db2.gz MWAAGWWJHZAQSL-HHHXNRCGSA-N 1 2 527.452 5.532 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 ZINC000004122928 552441393 /nfs/dbraw/zinc/44/13/93/552441393.db2.gz JQEJVCIWIONHKX-UHFFFAOYSA-N 1 2 505.622 6.406 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OCc5ccc(Cl)cc5)c(OC)c4)cc3n2)cc1 ZINC000004122948 552441704 /nfs/dbraw/zinc/44/17/04/552441704.db2.gz KVGRFTGJXKIIKC-UHFFFAOYSA-N 1 2 629.186 6.943 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3n2)cc1 ZINC000004122943 552441727 /nfs/dbraw/zinc/44/17/27/552441727.db2.gz NTZDLPKXGIHNJY-UHFFFAOYSA-N 1 2 514.699 5.999 50 0 KKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Br)cc3n2)cc1 ZINC000004122937 552441732 /nfs/dbraw/zinc/44/17/32/552441732.db2.gz HBJSGXAPRDBQQX-UHFFFAOYSA-N 1 2 536.474 5.972 50 0 KKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000004788007 552482440 /nfs/dbraw/zinc/48/24/40/552482440.db2.gz YRUHUJKWHCZMLT-UHFFFAOYSA-N 1 2 520.077 5.254 50 0 aggregator KKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000004788261 552483021 /nfs/dbraw/zinc/48/30/21/552483021.db2.gz DAFBGQPNRIZZRD-GOTSBHOMSA-N 1 2 513.686 5.093 50 0 KKAALO O=C(OCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(OCc2ccccc2)c2c(Cl)cc(Cl)cc2n1 ZINC000005349868 552497963 /nfs/dbraw/zinc/49/79/63/552497963.db2.gz NMNCDZJSNZURRG-UHFFFAOYSA-N 1 2 604.456 7.118 50 0 KKAALO COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1OC ZINC000006166877 552557514 /nfs/dbraw/zinc/55/75/14/552557514.db2.gz BELBHJHTURNMJP-UHFFFAOYSA-N 1 2 625.640 7.752 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=[NH+][C@@H]3c2ccc(OC)cc2)cc1 ZINC000006171137 552558617 /nfs/dbraw/zinc/55/86/17/552558617.db2.gz JRWLMHFGXHHMFR-YTHPNSKMSA-N 1 2 567.755 7.401 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)c1 ZINC000008431881 553024439 /nfs/dbraw/zinc/02/44/39/553024439.db2.gz LAUDBEONDHREQR-HVNZXBJASA-N 1 2 500.727 7.254 50 0 KKAALO Cc1ccc(C(C)C)c(OC[C@@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)c1 ZINC000008431881 553024442 /nfs/dbraw/zinc/02/44/42/553024442.db2.gz LAUDBEONDHREQR-HVNZXBJASA-N 1 2 500.727 7.254 50 0 KKAALO CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1c1ccc([NH+](CC)CC)cc1 ZINC000008442849 553044645 /nfs/dbraw/zinc/04/46/45/553044645.db2.gz LYPDJOJQJQVDGP-HHHXNRCGSA-N 1 2 521.017 5.817 50 0 KKAALO COc1cc([C@@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc([NH+]3CCCC3)cc2)ccc1OCc1ccccc1 ZINC000008443771 553048052 /nfs/dbraw/zinc/04/80/52/553048052.db2.gz QIFAYGPGRDOMKW-DHUJRADRSA-N 1 2 560.698 7.111 50 0 KKAALO O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)cc2s1)Nc1ccccc1 ZINC000008445171 553053461 /nfs/dbraw/zinc/05/34/61/553053461.db2.gz WDAKHEMFXZKSPO-UHFFFAOYSA-N 1 2 532.699 5.156 50 0 KKAALO CCCC[NH+](CCCC)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000008452884 553065225 /nfs/dbraw/zinc/06/52/25/553065225.db2.gz IJGHEEQPBXZAOG-UHFFFAOYSA-N 1 2 591.800 6.869 50 0 KKAALO CCCC[N@H+](CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000008583381 553079314 /nfs/dbraw/zinc/07/93/14/553079314.db2.gz COCSHOQEOILEJI-UHFFFAOYSA-N 1 2 510.103 6.876 50 0 KKAALO CCCC[N@@H+](CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000008583381 553079316 /nfs/dbraw/zinc/07/93/16/553079316.db2.gz COCSHOQEOILEJI-UHFFFAOYSA-N 1 2 510.103 6.876 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(Br)cc3F)n2n1 ZINC000008609652 553100446 /nfs/dbraw/zinc/10/04/46/553100446.db2.gz IBWPRHQZWKAIEV-UHFFFAOYSA-N 1 2 590.482 5.811 50 0 KKAALO CCCCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1 ZINC000008964772 553194767 /nfs/dbraw/zinc/19/47/67/553194767.db2.gz VZDSMDGFSRMWJG-UHFFFAOYSA-N 1 2 530.621 6.291 50 0 biogenic KKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000009391109 553253786 /nfs/dbraw/zinc/25/37/86/553253786.db2.gz YVMUAMQKVJLNNI-UHFFFAOYSA-N 1 2 510.641 7.693 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000009407202 553256801 /nfs/dbraw/zinc/25/68/01/553256801.db2.gz MTPKVCNIGLTNNJ-WUFINQPMSA-N 1 2 501.696 6.004 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000009407202 553256803 /nfs/dbraw/zinc/25/68/03/553256803.db2.gz MTPKVCNIGLTNNJ-WUFINQPMSA-N 1 2 501.696 6.004 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccccc3F)n2n1 ZINC000009472154 553270113 /nfs/dbraw/zinc/27/01/13/553270113.db2.gz UCLCZDWIOBCYQY-UHFFFAOYSA-N 1 2 511.586 5.048 50 0 KKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)N(C)C3CCCCC3)n2n1 ZINC000009472156 553270141 /nfs/dbraw/zinc/27/01/41/553270141.db2.gz TYQNJTACJHCBPV-UHFFFAOYSA-N 1 2 513.671 5.062 50 0 KKAALO CCOc1ccc(CCNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1OCC ZINC000009598009 553284147 /nfs/dbraw/zinc/28/41/47/553284147.db2.gz HBMDYSJHCYJGQF-UHFFFAOYSA-N 1 2 532.685 5.409 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000009776028 553304780 /nfs/dbraw/zinc/30/47/80/553304780.db2.gz OYVZHEOPFAJCHM-ROJLCIKYSA-N 1 2 539.720 6.341 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000009776028 553304781 /nfs/dbraw/zinc/30/47/81/553304781.db2.gz OYVZHEOPFAJCHM-ROJLCIKYSA-N 1 2 539.720 6.341 50 0 KKAALO O=C(CN1C(=O)c2ccccc2[C@H]1c1c2ccccc2[nH]c1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009934495 553318024 /nfs/dbraw/zinc/31/80/24/553318024.db2.gz SMBAYOGUTDBERQ-YTTGMZPUSA-N 1 2 527.628 5.124 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CCC[C@@H](COc2ccc(C[N@H+](C)Cc3ccon3)cc2)C1 ZINC000011839576 553343414 /nfs/dbraw/zinc/34/34/14/553343414.db2.gz WZTQCIJNVFDGDZ-OAQYLSRUSA-N 1 2 507.034 5.681 50 0 KKAALO Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CCC[C@@H](COc2ccc(C[N@@H+](C)Cc3ccon3)cc2)C1 ZINC000011839576 553343416 /nfs/dbraw/zinc/34/34/16/553343416.db2.gz WZTQCIJNVFDGDZ-OAQYLSRUSA-N 1 2 507.034 5.681 50 0 KKAALO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccncc1 ZINC000012049144 553350632 /nfs/dbraw/zinc/35/06/32/553350632.db2.gz KSOCARVOQNPNHN-OFSOJUDTSA-N 1 2 524.665 6.437 50 0 KKAALO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccncc1 ZINC000012049144 553350634 /nfs/dbraw/zinc/35/06/34/553350634.db2.gz KSOCARVOQNPNHN-OFSOJUDTSA-N 1 2 524.665 6.437 50 0 KKAALO COc1cc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1 ZINC000012185346 553353552 /nfs/dbraw/zinc/35/35/52/553353552.db2.gz VUYBUHMUHYFHFP-VWNXMTODSA-N 1 2 520.680 5.391 50 0 KKAALO COc1cc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1 ZINC000012185346 553353554 /nfs/dbraw/zinc/35/35/54/553353554.db2.gz VUYBUHMUHYFHFP-VWNXMTODSA-N 1 2 520.680 5.391 50 0 KKAALO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2c3ccccc3[nH+]c2C(C)C)cc1 ZINC000012311984 553357902 /nfs/dbraw/zinc/35/79/02/553357902.db2.gz YZGHPDWJYPPAJH-PMERELPUSA-N 1 2 502.618 6.699 50 0 KKAALO CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OCC ZINC000012410799 553363156 /nfs/dbraw/zinc/36/31/56/553363156.db2.gz BXMMRZMHJJTDNS-SSEXGKCCSA-N 1 2 524.665 7.158 50 0 KKAALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(I)c2)n2c3ccccc3[nH+]c2N1 ZINC000012416662 553365025 /nfs/dbraw/zinc/36/50/25/553365025.db2.gz ZMQYMHQQDGAJTF-QFIPXVFZSA-N 1 2 506.347 5.569 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2)c(OC)cc1Cl ZINC000012416619 553365075 /nfs/dbraw/zinc/36/50/75/553365075.db2.gz NAMMDMOHGCJJHK-DEOSSOPVSA-N 1 2 509.393 6.288 50 0 KKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3ccc(Br)cc3)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012524704 553383736 /nfs/dbraw/zinc/38/37/36/553383736.db2.gz ZNQIGKVQNANOMG-MGBGTMOVSA-N 1 2 522.471 8.544 50 0 KKAALO O=C(c1ccccc1Sc1ncnc2scc(-c3ccccc3)c21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013145695 553454792 /nfs/dbraw/zinc/45/47/92/553454792.db2.gz FWPNCSMBVBDZJE-UHFFFAOYSA-N 1 2 522.699 6.468 50 0 KKAALO O=C1c2cccc(N3CC[NH+](Cc4c(F)cccc4F)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000014981251 553523149 /nfs/dbraw/zinc/52/31/49/553523149.db2.gz NSRZBYSYJDYYRQ-UHFFFAOYSA-N 1 2 515.482 5.102 50 0 KKAALO CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016030815 553551411 /nfs/dbraw/zinc/55/14/11/553551411.db2.gz MZKITDQNKMELNP-MPDXVMIVSA-N 1 2 540.745 5.493 50 0 biogenic KKAALO Cc1cc(C)cc(N2C(=O)[C@@H](C)S[C@]23c2ccccc2N(C[NH+]2CCC(Cc4ccccc4)CC2)C3=O)c1 ZINC000016269133 553558064 /nfs/dbraw/zinc/55/80/64/553558064.db2.gz IGSCGOMJCZVIBE-QNLPTKCRSA-N 1 2 525.718 5.884 50 0 KKAALO c1ccc(C[N@@H+]2CCc3c(sc4ncn5nc(CSc6nc7ccccc7s6)nc5c34)C2)cc1 ZINC000020130233 553591444 /nfs/dbraw/zinc/59/14/44/553591444.db2.gz WGPIRHZROJJOOS-UHFFFAOYSA-N 1 2 500.678 5.799 50 0 KKAALO c1ccc(C[N@H+]2CCc3c(sc4ncn5nc(CSc6nc7ccccc7s6)nc5c34)C2)cc1 ZINC000020130233 553591446 /nfs/dbraw/zinc/59/14/46/553591446.db2.gz WGPIRHZROJJOOS-UHFFFAOYSA-N 1 2 500.678 5.799 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1Br ZINC000070673090 553603371 /nfs/dbraw/zinc/60/33/71/553603371.db2.gz GLCDHFYSOJXWLM-GGKJBDKJSA-N 1 2 605.488 6.439 50 0 biogenic KKAALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1Br ZINC000070673090 553603375 /nfs/dbraw/zinc/60/33/75/553603375.db2.gz GLCDHFYSOJXWLM-GGKJBDKJSA-N 1 2 605.488 6.439 50 0 biogenic KKAALO COc1ccc([C@@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019367644 553614225 /nfs/dbraw/zinc/61/42/25/553614225.db2.gz AHPGBZRMTRLYFE-SANMLTNESA-N 1 2 511.651 5.002 50 0 KKAALO CCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793447 553616761 /nfs/dbraw/zinc/61/67/61/553616761.db2.gz MLCVAPKJUIBKAX-UHFFFAOYSA-N 1 2 509.650 5.311 50 0 KKAALO O=C(c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019850680 553623920 /nfs/dbraw/zinc/62/39/20/553623920.db2.gz FNAAHQIMYHLEMN-UHFFFAOYSA-N 1 2 505.953 5.088 50 0 KKAALO CCOC(=O)N1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(OCC)cc2)CC1 ZINC000019880236 553629320 /nfs/dbraw/zinc/62/93/20/553629320.db2.gz KZCSGMBYCZWFDV-SANMLTNESA-N 1 2 521.683 5.879 50 0 KKAALO CN(C)c1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000019892153 553630389 /nfs/dbraw/zinc/63/03/89/553630389.db2.gz VFAACZUGQLDVEY-DQEYMECFSA-N 1 2 508.384 6.003 50 0 KKAALO CSc1nc2c(sc3nc(-c4ccccc4)c4c(c32)CC(C)(C)OC4)c(NCC[NH+]2CCOCC2)n1 ZINC000020267491 553630647 /nfs/dbraw/zinc/63/06/47/553630647.db2.gz BJGWXPUYSHRMLO-UHFFFAOYSA-N 1 2 521.712 5.224 50 0 KKAALO COc1cccc(Cc2c[nH+]c([C@@H](O)c3ccc(Cl)cc3)c3c2cc(OC)c(OC)c3OC)c1OC ZINC000072446980 553652075 /nfs/dbraw/zinc/65/20/75/553652075.db2.gz JHHSMANMFYZIRM-VWLOTQADSA-N 1 2 509.986 5.604 50 0 KKAALO Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3N2)cc1 ZINC000019994970 553652912 /nfs/dbraw/zinc/65/29/12/553652912.db2.gz HASKTDQETQLLCM-SFTDATJTSA-N 1 2 517.983 5.463 50 0 KKAALO Cc1cccc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCN(c5cccc(C)c5C)CC4)ccc3c2=O)c1 ZINC000084213100 553677373 /nfs/dbraw/zinc/67/73/73/553677373.db2.gz VWWXZWBDKBVVNI-XMMPIXPASA-N 1 2 514.622 5.072 50 0 KKAALO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH+]3CCN(c4ccc(F)cc4)CC3)cc21 ZINC000020867638 553700791 /nfs/dbraw/zinc/70/07/91/553700791.db2.gz SBTNSWYOTIOXGP-HHHXNRCGSA-N 1 2 515.629 5.151 50 0 KKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 ZINC000021158818 553708126 /nfs/dbraw/zinc/70/81/26/553708126.db2.gz QBXUCHZTIJTYOI-FQEVSTJZSA-N 1 2 514.601 5.089 50 0 KKAALO Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4[nH+]c5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)c1 ZINC000021161973 553708308 /nfs/dbraw/zinc/70/83/08/553708308.db2.gz GDQIAKCKVYIQPB-UHFFFAOYSA-N 1 2 525.672 5.406 50 0 KKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1 ZINC000021162638 553708695 /nfs/dbraw/zinc/70/86/95/553708695.db2.gz BQZNRCRQJMOLHH-UHFFFAOYSA-N 1 2 505.666 5.758 50 0 KKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)CC1 ZINC000021162995 553709218 /nfs/dbraw/zinc/70/92/18/553709218.db2.gz QVIZEILOXPNDRV-QFIPXVFZSA-N 1 2 510.638 5.258 50 0 KKAALO O=C(NCc1ccc(S(=O)(=O)N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)s1)c1ccc(Cl)cc1 ZINC000095739629 553711271 /nfs/dbraw/zinc/71/12/71/553711271.db2.gz KJYIJZWYRYVSOV-UHFFFAOYSA-N 1 2 564.132 5.408 50 0 KKAALO COc1cccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000096191667 553727557 /nfs/dbraw/zinc/72/75/57/553727557.db2.gz OQRZSYXEMNOESW-VWLOTQADSA-N 1 2 504.974 5.643 50 0 KKAALO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096288350 553739768 /nfs/dbraw/zinc/73/97/68/553739768.db2.gz IYVPUXPCMVJPJV-UHFFFAOYSA-N 1 2 508.647 5.175 50 0 KKAALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000096288508 553739973 /nfs/dbraw/zinc/73/99/73/553739973.db2.gz GTSXFZZBHDTBAF-UHFFFAOYSA-N 1 2 527.093 6.650 50 0 KKAALO O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc(C(F)(F)F)c3)cn21)NCC[NH+]1CCOCC1 ZINC000096289578 553741765 /nfs/dbraw/zinc/74/17/65/553741765.db2.gz VSUYXYCQAZDDSE-UHFFFAOYSA-N 1 2 522.571 5.068 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000096290356 553743384 /nfs/dbraw/zinc/74/33/84/553743384.db2.gz SYXFFJWKZDAKRS-UHFFFAOYSA-N 1 2 526.656 6.041 50 0 KKAALO O=C(COc1ccccc1)OCC[NH+]1CCN([C@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1 ZINC000096316537 553749563 /nfs/dbraw/zinc/74/95/63/553749563.db2.gz UMEUVBACWNKQTN-VWLOTQADSA-N 1 2 509.071 5.328 50 0 KKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317032 553749737 /nfs/dbraw/zinc/74/97/37/553749737.db2.gz AVTWKVUWAKNSEI-UHFFFAOYSA-N 1 2 514.567 5.874 50 0 KKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317547 553750116 /nfs/dbraw/zinc/75/01/16/553750116.db2.gz MEUKVWSICSGRJY-UHFFFAOYSA-N 1 2 501.071 5.645 50 0 KKAALO O[C@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)CN1CC[NH+](C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000022795961 553750836 /nfs/dbraw/zinc/75/08/36/553750836.db2.gz JSINNAXMFTZUHV-UIOOFZCWSA-N 1 2 601.578 6.249 50 0 KKAALO O[C@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000022795961 553750840 /nfs/dbraw/zinc/75/08/40/553750840.db2.gz JSINNAXMFTZUHV-UIOOFZCWSA-N 1 2 601.578 6.249 50 0 KKAALO COc1cc2[nH+]c(C3CCCCC3)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2cc1OC ZINC000096592655 553756445 /nfs/dbraw/zinc/75/64/45/553756445.db2.gz WIQAGTGAKMSOPH-UHFFFAOYSA-N 1 2 500.565 6.040 50 0 KKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C)cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852757 553761495 /nfs/dbraw/zinc/76/14/95/553761495.db2.gz ZVKWTZAEPOMTJJ-MHZLTWQESA-N 1 2 509.679 5.610 50 0 KKAALO Cc1ccc(-c2ccc(OC[C@@H](O)C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)c2)cc1 ZINC000022926814 553767337 /nfs/dbraw/zinc/76/73/37/553767337.db2.gz FBIBNJBKJMGGMY-YTTGMZPUSA-N 1 2 506.690 6.117 50 0 KKAALO Cn1cccc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023427028 553775162 /nfs/dbraw/zinc/77/51/62/553775162.db2.gz AVOMNIATOWRLAC-XMMPIXPASA-N 1 2 505.968 5.413 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023428590 553775323 /nfs/dbraw/zinc/77/53/23/553775323.db2.gz QMPKWKXYMVYOHX-YTCPBCGMSA-N 1 2 520.073 5.490 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(OC)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023429329 553775395 /nfs/dbraw/zinc/77/53/95/553775395.db2.gz NTLXXKFDEKDJKD-MHZLTWQESA-N 1 2 510.034 5.465 50 0 KKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023429840 553775648 /nfs/dbraw/zinc/77/56/48/553775648.db2.gz VPIFPCRDNXSDKQ-FQLXRVMXSA-N 1 2 507.074 5.945 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023433285 553776225 /nfs/dbraw/zinc/77/62/25/553776225.db2.gz WAFNTPYDJMCIEA-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000023435184 553776790 /nfs/dbraw/zinc/77/67/90/553776790.db2.gz NTXSTQIEUGEBEF-SANMLTNESA-N 1 2 500.973 5.343 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023435328 553776816 /nfs/dbraw/zinc/77/68/16/553776816.db2.gz GHRWBOHCKBRZLA-MHZLTWQESA-N 1 2 507.030 5.151 50 0 KKAALO COc1ccccc1C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023436806 553777043 /nfs/dbraw/zinc/77/70/43/553777043.db2.gz QKOKPQBUWGMDIW-AREMUKBSSA-N 1 2 500.973 5.343 50 0 KKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023440032 553778193 /nfs/dbraw/zinc/77/81/93/553778193.db2.gz ZWUKGRNSQHADBY-VWLOTQADSA-N 1 2 506.927 5.612 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023441548 553778848 /nfs/dbraw/zinc/77/88/48/553778848.db2.gz SQFIMXWLLDQJDF-QFIPXVFZSA-N 1 2 508.993 6.136 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)cc1 ZINC000023444431 553779698 /nfs/dbraw/zinc/77/96/98/553779698.db2.gz CUJNQKYABALGNC-SANMLTNESA-N 1 2 527.448 5.496 50 0 KKAALO CCCc1ccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000023446010 553780237 /nfs/dbraw/zinc/78/02/37/553780237.db2.gz PNKXBHOGUPFKIP-UHFFFAOYSA-N 1 2 514.638 5.030 50 0 KKAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1Cl ZINC000023450285 553781900 /nfs/dbraw/zinc/78/19/00/553781900.db2.gz DSYRUMHLHVAJLD-AREMUKBSSA-N 1 2 521.029 5.039 50 0 KKAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023454104 553783242 /nfs/dbraw/zinc/78/32/42/553783242.db2.gz YPRPXFYUAJXIIC-HHHXNRCGSA-N 1 2 529.102 5.230 50 0 KKAALO Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000097947572 553787359 /nfs/dbraw/zinc/78/73/59/553787359.db2.gz MLHKFYUYKNVUDV-BRPDVVIDSA-N 1 2 565.077 5.675 50 0 KKAALO Cc1cccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)c1 ZINC000097947865 553789257 /nfs/dbraw/zinc/78/92/57/553789257.db2.gz XDKWNVUVBNHOFK-UHFFFAOYSA-N 1 2 544.449 5.659 50 0 KKAALO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097947997 553790199 /nfs/dbraw/zinc/79/01/99/553790199.db2.gz KVVWAMHPEAZFCU-IRLDBZIGSA-N 1 2 548.407 5.264 50 0 KKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1 ZINC000097948219 553792002 /nfs/dbraw/zinc/79/20/02/553792002.db2.gz LRRCFRQTPTULSQ-UHFFFAOYSA-N 1 2 558.476 5.913 50 0 KKAALO O=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097948518 553794386 /nfs/dbraw/zinc/79/43/86/553794386.db2.gz OJZRKFFAXWUPEA-UHFFFAOYSA-N 1 2 577.175 6.154 50 0 KKAALO O=C([C@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000097948601 553795186 /nfs/dbraw/zinc/79/51/86/553795186.db2.gz CHSQSOGEKZUFJO-DEOSSOPVSA-N 1 2 585.104 5.138 50 0 KKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2cccc(Cl)c2)c1 ZINC000025149898 553796182 /nfs/dbraw/zinc/79/61/82/553796182.db2.gz LSVKTKBKBRZTNY-SANMLTNESA-N 1 2 521.082 6.279 50 0 KKAALO O=C(Nc1ccc(I)cc1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025463491 553809480 /nfs/dbraw/zinc/80/94/80/553809480.db2.gz BVJJRKBNPVXXNW-UHFFFAOYSA-N 1 2 519.386 5.650 50 0 KKAALO O=C(Nc1ccc(I)cc1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025463491 553809482 /nfs/dbraw/zinc/80/94/82/553809482.db2.gz BVJJRKBNPVXXNW-UHFFFAOYSA-N 1 2 519.386 5.650 50 0 KKAALO O[C@H](COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000026571221 553819444 /nfs/dbraw/zinc/81/94/44/553819444.db2.gz IDMYHABZTHMIFI-FQEVSTJZSA-N 1 2 510.259 5.471 50 0 KKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccccc4Cl)n32)C1 ZINC000097954103 553821192 /nfs/dbraw/zinc/82/11/92/553821192.db2.gz BZGKYOGTFXVXSD-UHFFFAOYSA-N 1 2 528.490 5.682 50 0 KKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccccc4Cl)n32)C1 ZINC000097954103 553821194 /nfs/dbraw/zinc/82/11/94/553821194.db2.gz BZGKYOGTFXVXSD-UHFFFAOYSA-N 1 2 528.490 5.682 50 0 KKAALO O=C(NCCCn1cc[nH+]c1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 ZINC000027017469 553823454 /nfs/dbraw/zinc/82/34/54/553823454.db2.gz KJCMMVGHEGUFMW-LGUFXXKBSA-N 1 2 500.986 5.306 50 0 KKAALO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000027527833 553830902 /nfs/dbraw/zinc/83/09/02/553830902.db2.gz ZJUHOERWGXSLGP-PMACEKPBSA-N 1 2 503.956 5.155 50 0 KKAALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000027569617 553834908 /nfs/dbraw/zinc/83/49/08/553834908.db2.gz DEEIZHRAZZJSIX-OAQYLSRUSA-N 1 2 505.684 5.702 50 0 KKAALO O=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097956054 553836092 /nfs/dbraw/zinc/83/60/92/553836092.db2.gz PGCMMOMYKOGUJY-DHZHZOJOSA-N 1 2 647.657 7.461 50 0 KKAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(/C=C4\SC(=O)N(Cc5cccc(Cl)c5)C4=O)c3)CC2)cc1 ZINC000097956369 553838488 /nfs/dbraw/zinc/83/84/88/553838488.db2.gz MJFHBPHAZWJHLW-IMRQLAEWSA-N 1 2 562.091 5.543 50 0 KKAALO O=C(NCC[NH+]1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1)C1c2ccccc2Oc2ccccc21 ZINC000029747459 553847560 /nfs/dbraw/zinc/84/75/60/553847560.db2.gz SRJBNMGCTLTQDA-UHFFFAOYSA-N 1 2 545.639 5.122 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCC[N@@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752696 553854503 /nfs/dbraw/zinc/85/45/03/553854503.db2.gz UQNAEPGWDQYDQJ-IOWSJCHKSA-N 1 2 541.692 5.354 50 0 KKAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCC[N@H+](CC)c3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000029752696 553854499 /nfs/dbraw/zinc/85/44/99/553854499.db2.gz UQNAEPGWDQYDQJ-IOWSJCHKSA-N 1 2 541.692 5.354 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000097963442 553890282 /nfs/dbraw/zinc/89/02/82/553890282.db2.gz VKBGGDVTPWHVGX-OYRHEFFESA-N 1 2 581.760 5.012 50 0 KKAALO COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000097963442 553890284 /nfs/dbraw/zinc/89/02/84/553890284.db2.gz VKBGGDVTPWHVGX-OYRHEFFESA-N 1 2 581.760 5.012 50 0 KKAALO COc1ccc([C@@H]2[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000033357239 553947458 /nfs/dbraw/zinc/94/74/58/553947458.db2.gz CLTAQYGACSWQMH-KKLWWLSJSA-N 1 2 607.682 5.388 50 0 KKAALO CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCC[N@H+](CC)c4ccccc4)n3)c(=O)oc21 ZINC000033357767 553950956 /nfs/dbraw/zinc/95/09/56/553950956.db2.gz RMRXGCSSDILLDZ-UHFFFAOYSA-N 1 2 548.665 5.067 50 0 KKAALO CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCC[N@@H+](CC)c4ccccc4)n3)c(=O)oc21 ZINC000033357767 553950958 /nfs/dbraw/zinc/95/09/58/553950958.db2.gz RMRXGCSSDILLDZ-UHFFFAOYSA-N 1 2 548.665 5.067 50 0 KKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)c(C)c3)cc1)=[NH+]CC2 ZINC000033690931 553968215 /nfs/dbraw/zinc/96/82/15/553968215.db2.gz BMSFQKBUTLPFNQ-UHFFFAOYSA-N 1 2 508.416 6.007 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000033707088 553969483 /nfs/dbraw/zinc/96/94/83/553969483.db2.gz HQEFVOVIOUUJAG-UHFFFAOYSA-N 1 2 511.735 7.158 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000033707088 553969490 /nfs/dbraw/zinc/96/94/90/553969490.db2.gz HQEFVOVIOUUJAG-UHFFFAOYSA-N 1 2 511.735 7.158 50 0 KKAALO O=C(Nc1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681468 553985142 /nfs/dbraw/zinc/98/51/42/553985142.db2.gz PLOYWZFGKMJSBJ-UHFFFAOYSA-N 1 2 508.466 5.694 50 0 KKAALO COC(=O)C1CC[NH+](CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000097981483 553994446 /nfs/dbraw/zinc/99/44/46/553994446.db2.gz JIOMKYCHPCDJIQ-CBRNXRORSA-N 1 2 540.491 6.001 50 0 KKAALO O=C(c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1)N1CCCCC1 ZINC000034719610 553996107 /nfs/dbraw/zinc/99/61/07/553996107.db2.gz QKFLFXVKECOIAV-UHFFFAOYSA-N 1 2 527.709 7.133 50 0 KKAALO O=C(c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1)N1CCCCC1 ZINC000034719610 553996111 /nfs/dbraw/zinc/99/61/11/553996111.db2.gz QKFLFXVKECOIAV-UHFFFAOYSA-N 1 2 527.709 7.133 50 0 KKAALO O=C(c1cccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000034761667 554002131 /nfs/dbraw/zinc/00/21/31/554002131.db2.gz HEFILGGAUQZHJH-ITYLOYPMSA-N 1 2 515.610 5.020 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)c2cccs2)C2CC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768875 554003290 /nfs/dbraw/zinc/00/32/90/554003290.db2.gz KMTSADQNWWDAEA-UHFFFAOYSA-N 1 2 516.642 5.445 50 0 KKAALO COc1ccccc1-n1nc(CN(C(=O)c2cccs2)C2CC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768875 554003294 /nfs/dbraw/zinc/00/32/94/554003294.db2.gz KMTSADQNWWDAEA-UHFFFAOYSA-N 1 2 516.642 5.445 50 0 KKAALO Cc1ccccc1C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000034787563 554004866 /nfs/dbraw/zinc/00/48/66/554004866.db2.gz KWCIQFRBYBICMW-HHHXNRCGSA-N 1 2 508.087 5.032 50 0 KKAALO Cc1ccccc1C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000034787563 554004870 /nfs/dbraw/zinc/00/48/70/554004870.db2.gz KWCIQFRBYBICMW-HHHXNRCGSA-N 1 2 508.087 5.032 50 0 KKAALO O=C(CCC1CCCC1)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000034787542 554005060 /nfs/dbraw/zinc/00/50/60/554005060.db2.gz KSKDNTSYAYBMRF-NDEPHWFRSA-N 1 2 514.135 5.380 50 0 KKAALO O=C(CCC1CCCC1)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000034787542 554005057 /nfs/dbraw/zinc/00/50/57/554005057.db2.gz KSKDNTSYAYBMRF-NDEPHWFRSA-N 1 2 514.135 5.380 50 0 KKAALO O=C(NC1CC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000034859468 554021763 /nfs/dbraw/zinc/02/17/63/554021763.db2.gz SOTQXSUSMAJEMM-UHFFFAOYSA-N 1 2 525.674 5.988 50 0 KKAALO O=C(NC1CC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1 ZINC000034859468 554021766 /nfs/dbraw/zinc/02/17/66/554021766.db2.gz SOTQXSUSMAJEMM-UHFFFAOYSA-N 1 2 525.674 5.988 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)NCC3CCCCC3)CC2)c2ccc(Cl)cc2)cc1 ZINC000034915610 554029788 /nfs/dbraw/zinc/02/97/88/554029788.db2.gz IECOMCPQDUREMP-MHZLTWQESA-N 1 2 528.093 5.292 50 0 KKAALO O=C1C([C@@H](c2cccc(Br)c2)N2CC[NH+](Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000097992516 554030136 /nfs/dbraw/zinc/03/01/36/554030136.db2.gz BQZVHLQNSZLTBP-JOCHJYFZSA-N 1 2 550.482 5.426 50 0 KKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(Cc2ccccc2)c1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000098003549 554055048 /nfs/dbraw/zinc/05/50/48/554055048.db2.gz QDMZABCJBHJAKY-UHFFFAOYSA-N 1 2 562.508 5.965 50 0 biogenic,in-vitro KKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CC3c4ccccc4Oc4ccccc43)c2cc1OC ZINC000098005220 554057766 /nfs/dbraw/zinc/05/77/66/554057766.db2.gz BAWXCFQBVSTFFB-UHFFFAOYSA-N 1 2 576.649 7.126 50 0 KKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(I)cc2)c(OC)cc1Cl ZINC000098009085 554069284 /nfs/dbraw/zinc/06/92/84/554069284.db2.gz NMMLFPJSCOQXJY-DEOSSOPVSA-N 1 2 600.844 6.239 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769189 554072475 /nfs/dbraw/zinc/07/24/75/554072475.db2.gz QWPSNWAKERNLFA-UHFFFAOYSA-N 1 2 511.069 6.221 50 0 KKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1Cc1cccc(F)c1 ZINC000035769447 554072547 /nfs/dbraw/zinc/07/25/47/554072547.db2.gz SMHQPOYJKYMGDK-UHFFFAOYSA-N 1 2 515.555 5.840 50 0 KKAALO O=C(NCc1ccco1)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815570 554078355 /nfs/dbraw/zinc/07/83/55/554078355.db2.gz BPRXZNQAOVTGAF-UHFFFAOYSA-N 1 2 505.043 6.046 50 0 KKAALO O=C(NCc1ccco1)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815570 554078359 /nfs/dbraw/zinc/07/83/59/554078359.db2.gz BPRXZNQAOVTGAF-UHFFFAOYSA-N 1 2 505.043 6.046 50 0 KKAALO O=C(NC1CC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815601 554078443 /nfs/dbraw/zinc/07/84/43/554078443.db2.gz HUNGNMMKJUMLSB-UHFFFAOYSA-N 1 2 516.110 6.913 50 0 KKAALO O=C(NC1CC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000035815601 554078441 /nfs/dbraw/zinc/07/84/41/554078441.db2.gz HUNGNMMKJUMLSB-UHFFFAOYSA-N 1 2 516.110 6.913 50 0 KKAALO COCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815674 554078673 /nfs/dbraw/zinc/07/86/73/554078673.db2.gz IEBNTGYYEYCIPG-UHFFFAOYSA-N 1 2 517.670 5.883 50 0 KKAALO COCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815674 554078674 /nfs/dbraw/zinc/07/86/74/554078674.db2.gz IEBNTGYYEYCIPG-UHFFFAOYSA-N 1 2 517.670 5.883 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000035815712 554078745 /nfs/dbraw/zinc/07/87/45/554078745.db2.gz CBLLPAJWMVURLS-UHFFFAOYSA-N 1 2 532.153 7.503 50 0 KKAALO CCN(CC)C(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000035815712 554078748 /nfs/dbraw/zinc/07/87/48/554078748.db2.gz CBLLPAJWMVURLS-UHFFFAOYSA-N 1 2 532.153 7.503 50 0 KKAALO COCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1F ZINC000035842728 554081603 /nfs/dbraw/zinc/08/16/03/554081603.db2.gz JVGXYMXKRDQIKF-UHFFFAOYSA-N 1 2 522.064 6.070 50 0 KKAALO COCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1F ZINC000035842728 554081607 /nfs/dbraw/zinc/08/16/07/554081607.db2.gz JVGXYMXKRDQIKF-UHFFFAOYSA-N 1 2 522.064 6.070 50 0 KKAALO CCOC(=O)C[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843668 554082099 /nfs/dbraw/zinc/08/20/99/554082099.db2.gz CAHMFULVAXZOFY-UHFFFAOYSA-N 1 2 518.485 5.567 50 0 KKAALO CCOC(=O)C[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C ZINC000035843668 554082095 /nfs/dbraw/zinc/08/20/95/554082095.db2.gz CAHMFULVAXZOFY-UHFFFAOYSA-N 1 2 518.485 5.567 50 0 KKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872137 554086539 /nfs/dbraw/zinc/08/65/39/554086539.db2.gz DIHCPOVWZIDHGS-MHZLTWQESA-N 1 2 509.650 5.565 50 0 KKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cc(OC)cc(OC)c2)c2ccccc21 ZINC000035872291 554086675 /nfs/dbraw/zinc/08/66/75/554086675.db2.gz WLQRLMRRHIFBBO-ILXNMNDLSA-N 1 2 537.704 6.058 50 0 KKAALO Cc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(C(=O)c3cccc4ccccc43)CC2)c1C(C)C ZINC000035890255 554089840 /nfs/dbraw/zinc/08/98/40/554089840.db2.gz DSHTYSDFHWKAOJ-UHFFFAOYSA-N 1 2 518.583 6.710 50 0 KKAALO O=C(NCC[NH+]1CCOCC1)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 ZINC000098015081 554095572 /nfs/dbraw/zinc/09/55/72/554095572.db2.gz CXFXCFPWZWYENS-UHFFFAOYSA-N 1 2 629.230 5.478 50 0 KKAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N(C)Cc4ccccc4)cc(C(C)C)[nH+]3)cc2)CC1 ZINC000098015193 554096894 /nfs/dbraw/zinc/09/68/94/554096894.db2.gz FLQDIRSUWZTFKF-UHFFFAOYSA-N 1 2 546.737 5.944 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015321 554098083 /nfs/dbraw/zinc/09/80/83/554098083.db2.gz YOFFRZKIJZAICG-SANMLTNESA-N 1 2 585.696 5.640 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NC3CC3)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000098015319 554098218 /nfs/dbraw/zinc/09/82/18/554098218.db2.gz HOASAOQCZBOWSQ-UHFFFAOYSA-N 1 2 541.643 5.623 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccccc5Cl)CC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015417 554099245 /nfs/dbraw/zinc/09/92/45/554099245.db2.gz KVKJXRBKBAEFJZ-SANMLTNESA-N 1 2 608.208 5.781 50 0 KKAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000098016512 554102062 /nfs/dbraw/zinc/10/20/62/554102062.db2.gz MWQQXCDIIDCZQK-UHFFFAOYSA-N 1 2 523.386 5.972 50 0 KKAALO O=C(NCc1ccncc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019853 554115047 /nfs/dbraw/zinc/11/50/47/554115047.db2.gz LZHVQPXMQHKQNK-UHFFFAOYSA-N 1 2 550.703 6.832 50 0 KKAALO O=C(NCc1ccncc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000098019853 554115048 /nfs/dbraw/zinc/11/50/48/554115048.db2.gz LZHVQPXMQHKQNK-UHFFFAOYSA-N 1 2 550.703 6.832 50 0 KKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000098022900 554120018 /nfs/dbraw/zinc/12/00/18/554120018.db2.gz ZCMGJUPOHODXPI-UHFFFAOYSA-N 1 2 536.520 6.323 50 0 KKAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(-c4ccc(C(C)(C)C)cc4)nc4ccc(Br)cc43)CC2)c1 ZINC000098042729 554121740 /nfs/dbraw/zinc/12/17/40/554121740.db2.gz UWMLXMZYMVHVBO-UHFFFAOYSA-N 1 2 602.573 6.937 50 0 KKAALO COc1cc(NC(=O)C2=C(C)n3c([nH+]c4ccccc43)N[C@H]2c2cccc(I)c2)c(OC)cc1Cl ZINC000098043000 554123598 /nfs/dbraw/zinc/12/35/98/554123598.db2.gz JLQQSJCRKZFQKX-DEOSSOPVSA-N 1 2 600.844 6.348 50 0 KKAALO Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)NC3CC3)cc2)[nH+]1 ZINC000036053842 554158705 /nfs/dbraw/zinc/15/87/05/554158705.db2.gz KLULUQULHYBSAE-UHFFFAOYSA-N 1 2 527.616 5.315 50 0 KKAALO CCN(C)C(=O)c1ccc(CSc2nc(N(C)CCc3ccc(OC)c(OC)c3)c(C)c(C)[nH+]2)cc1 ZINC000036064154 554163322 /nfs/dbraw/zinc/16/33/22/554163322.db2.gz DYSOUDGUUWYDHD-UHFFFAOYSA-N 1 2 508.688 5.174 50 0 KKAALO C[NH+]1CCN(C(=O)c2ccc(NCc3ccccc3Cl)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000098049712 554168564 /nfs/dbraw/zinc/16/85/64/554168564.db2.gz WWIRUGXKIDTBCB-UHFFFAOYSA-N 1 2 567.033 5.159 50 0 KKAALO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1 ZINC000036072581 554169992 /nfs/dbraw/zinc/16/99/92/554169992.db2.gz IZCLHSCMZNXNHC-JOCHJYFZSA-N 1 2 508.622 5.900 50 0 KKAALO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1 ZINC000036072580 554170012 /nfs/dbraw/zinc/17/00/12/554170012.db2.gz IZCLHSCMZNXNHC-QFIPXVFZSA-N 1 2 508.622 5.900 50 0 KKAALO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1 ZINC000036072581 554169996 /nfs/dbraw/zinc/16/99/96/554169996.db2.gz IZCLHSCMZNXNHC-JOCHJYFZSA-N 1 2 508.622 5.900 50 0 KKAALO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1 ZINC000036072580 554170017 /nfs/dbraw/zinc/17/00/17/554170017.db2.gz IZCLHSCMZNXNHC-QFIPXVFZSA-N 1 2 508.622 5.900 50 0 KKAALO O=C(NC[C@H]1CCCO1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000036072591 554170319 /nfs/dbraw/zinc/17/03/19/554170319.db2.gz FPKRLKCTNFJMKX-JOCHJYFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(NC[C@H]1CCCO1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000036072591 554170316 /nfs/dbraw/zinc/17/03/16/554170316.db2.gz FPKRLKCTNFJMKX-JOCHJYFZSA-N 1 2 526.559 5.328 50 0 KKAALO O=C(N[C@@H]1CCCc2ccccc21)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036252318 554210565 /nfs/dbraw/zinc/21/05/65/554210565.db2.gz MXEOUCIOLQQRRS-CLJLJLNGSA-N 1 2 513.604 5.216 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)(C)C ZINC000036303413 554213468 /nfs/dbraw/zinc/21/34/68/554213468.db2.gz KFFYFHOSWVZQAB-DEOSSOPVSA-N 1 2 521.633 6.137 50 0 KKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)(C)C ZINC000036303413 554213470 /nfs/dbraw/zinc/21/34/70/554213470.db2.gz KFFYFHOSWVZQAB-DEOSSOPVSA-N 1 2 521.633 6.137 50 0 KKAALO Cc1cc2sc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)NC(C)(C)C)CC4)n3c2cc1C ZINC000037399127 554241511 /nfs/dbraw/zinc/24/15/11/554241511.db2.gz IEXAKBYGWOEBRH-UHFFFAOYSA-N 1 2 510.107 6.112 50 0 KKAALO CC[NH+]1CCN(C(=O)c2ccc(CN(c3nc(-c4ccc(Cl)cc4)cs3)c3cccc(C)c3)o2)CC1 ZINC000037437434 554248130 /nfs/dbraw/zinc/24/81/30/554248130.db2.gz BUNPTEKDQWGKTA-UHFFFAOYSA-N 1 2 521.086 6.481 50 0 KKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000037587797 554253053 /nfs/dbraw/zinc/25/30/53/554253053.db2.gz OMELGNXHZNTRFP-UHFFFAOYSA-N 1 2 520.985 5.207 50 0 KKAALO COC(=O)c1ccccc1SCC(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21 ZINC000100241105 554260248 /nfs/dbraw/zinc/26/02/48/554260248.db2.gz IEWJUWJPJGYOIH-UHFFFAOYSA-N 1 2 562.644 5.377 50 0 KKAALO O=C(Cn1ccc2cc(Br)ccc21)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000041128056 554295504 /nfs/dbraw/zinc/29/55/04/554295504.db2.gz VOFNINAHQWGMBS-HHHXNRCGSA-N 1 2 522.874 5.991 50 0 KKAALO COC(=O)C[C@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1CCCOC(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000057234769 554353292 /nfs/dbraw/zinc/35/32/92/554353292.db2.gz XETKNJXWVXMEMW-JDXGNMNLSA-N 1 2 520.670 5.313 50 0 KKAALO Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000059749972 554428184 /nfs/dbraw/zinc/42/81/84/554428184.db2.gz DUPWHXBITIZIKZ-UHFFFAOYSA-N 1 2 530.514 5.751 50 0 investigational KKAALO CCCCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000059775392 554429088 /nfs/dbraw/zinc/42/90/88/554429088.db2.gz KMMXRVJHDNYKKS-VWLOTQADSA-N 1 2 555.469 5.002 50 0 KKAALO CC(=O)c1cccc(NC(=O)CN(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc([NH+]3CCCC3)cc2C)c1 ZINC000062524433 554506571 /nfs/dbraw/zinc/50/65/71/554506571.db2.gz YXKKFICQBSNWPW-UHFFFAOYSA-N 1 2 526.637 5.084 50 0 KKAALO C[C@H]1CCc2c(sc3ncnc(N4CC[NH+](CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)CC4)c32)C1 ZINC000062656774 554507744 /nfs/dbraw/zinc/50/77/44/554507744.db2.gz GNPHVPRMFTZOLA-AWEZNQCLSA-N 1 2 524.012 5.249 50 0 KKAALO COC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)cc2F)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869967 554519544 /nfs/dbraw/zinc/51/95/44/554519544.db2.gz HVLZTLJVOLMUPB-UHFFFAOYSA-N 1 2 506.397 5.479 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000100961306 554542516 /nfs/dbraw/zinc/54/25/16/554542516.db2.gz VZMPSQKJHDOYHJ-UHFFFAOYSA-N 1 2 544.702 5.095 50 0 KKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000100961306 554542517 /nfs/dbraw/zinc/54/25/17/554542517.db2.gz VZMPSQKJHDOYHJ-UHFFFAOYSA-N 1 2 544.702 5.095 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cccc(OC)c3)CC2)c2ccc(Cl)cc2)cc1 ZINC000101011302 554557911 /nfs/dbraw/zinc/55/79/11/554557911.db2.gz KERCBMWTHJYOFM-MHZLTWQESA-N 1 2 538.044 5.243 50 0 KKAALO COc1ccc(C2=CSC3=NC4=C(C[N@H+](C)C/C4=C\c4ccccc4Cl)[C@@H](c4ccccc4Cl)N23)cc1 ZINC000101024049 554562851 /nfs/dbraw/zinc/56/28/51/554562851.db2.gz PDDNYTCTSYOVKU-VYMJWTMMSA-N 1 2 546.523 7.743 50 0 KKAALO COc1ccc(C2=CSC3=NC4=C(C[N@@H+](C)C/C4=C\c4ccccc4Cl)[C@@H](c4ccccc4Cl)N23)cc1 ZINC000101024049 554562854 /nfs/dbraw/zinc/56/28/54/554562854.db2.gz PDDNYTCTSYOVKU-VYMJWTMMSA-N 1 2 546.523 7.743 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101068861 554573636 /nfs/dbraw/zinc/57/36/36/554573636.db2.gz BNLNAGUUOSJUPJ-TVNXZVQQSA-N 1 2 609.907 7.084 50 0 KKAALO O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101068861 554573638 /nfs/dbraw/zinc/57/36/38/554573638.db2.gz BNLNAGUUOSJUPJ-TVNXZVQQSA-N 1 2 609.907 7.084 50 0 KKAALO Cc1cc(C)c(C)c(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)c3cccc(Br)c3)cs2)c1 ZINC000101098010 554585087 /nfs/dbraw/zinc/58/50/87/554585087.db2.gz RVFBYSGMKCDEII-UHFFFAOYSA-N 1 2 558.542 5.384 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101123844 554644047 /nfs/dbraw/zinc/64/40/47/554644047.db2.gz CMQFWLSIKUZOSE-NDBXHCKUSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101123844 554644048 /nfs/dbraw/zinc/64/40/48/554644048.db2.gz CMQFWLSIKUZOSE-NDBXHCKUSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101178420 554665480 /nfs/dbraw/zinc/66/54/80/554665480.db2.gz VQMOERTXMVWXOG-YAOOYPAMSA-N 1 2 528.008 5.120 50 0 KKAALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101178420 554665483 /nfs/dbraw/zinc/66/54/83/554665483.db2.gz VQMOERTXMVWXOG-YAOOYPAMSA-N 1 2 528.008 5.120 50 0 KKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000101193678 554671555 /nfs/dbraw/zinc/67/15/55/554671555.db2.gz YXUXNSSVIIFQKN-UHFFFAOYSA-N 1 2 520.338 7.630 50 0 KKAALO CCOc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000101224423 554688389 /nfs/dbraw/zinc/68/83/89/554688389.db2.gz YOOTZAGZJPGUHK-XZWHSSHBSA-N 1 2 594.108 5.008 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101277457 554704015 /nfs/dbraw/zinc/70/40/15/554704015.db2.gz UAPKHYQQEBGZDR-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101277457 554704016 /nfs/dbraw/zinc/70/40/16/554704016.db2.gz UAPKHYQQEBGZDR-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101300526 554713526 /nfs/dbraw/zinc/71/35/26/554713526.db2.gz RXPBOPSEXAOZND-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101300526 554713527 /nfs/dbraw/zinc/71/35/27/554713527.db2.gz RXPBOPSEXAOZND-DJLQPTFLSA-N 1 2 531.999 5.717 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Oc4ccccc4)c3)n2)C1 ZINC000101304984 554714824 /nfs/dbraw/zinc/71/48/24/554714824.db2.gz MNLVHLFUUIPHEF-NDEPHWFRSA-N 1 2 606.723 6.608 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Oc4ccccc4)c3)n2)C1 ZINC000101304984 554714827 /nfs/dbraw/zinc/71/48/27/554714827.db2.gz MNLVHLFUUIPHEF-NDEPHWFRSA-N 1 2 606.723 6.608 50 0 KKAALO COc1cccc(CSc2nc3cc(OC)c(OC)cc3c3nc(CCn4c(C)[nH+]c5ccccc54)nn32)c1 ZINC000101308354 554716540 /nfs/dbraw/zinc/71/65/40/554716540.db2.gz NAYYMAKADMNMNR-UHFFFAOYSA-N 1 2 540.649 5.496 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101315313 554722956 /nfs/dbraw/zinc/72/29/56/554722956.db2.gz MUZWIPQDUPYYGU-TVNXZVQQSA-N 1 2 532.546 5.947 50 0 KKAALO O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101315313 554722958 /nfs/dbraw/zinc/72/29/58/554722958.db2.gz MUZWIPQDUPYYGU-TVNXZVQQSA-N 1 2 532.546 5.947 50 0 KKAALO COc1cc(OC)c(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@@H](C)C4)cc(C)c3c2)cc1Cl ZINC000101316203 554723365 /nfs/dbraw/zinc/72/33/65/554723365.db2.gz AIQWFOKZGLUAIT-QZTJIDSGSA-N 1 2 539.076 6.054 50 0 KKAALO Cc1cc(Br)ccc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@@H](C)C[C@H](C)C3)cc(C)c2c1 ZINC000101316211 554723744 /nfs/dbraw/zinc/72/37/44/554723744.db2.gz SUCKHQWFPDEGDE-ROUUACIJSA-N 1 2 537.502 6.454 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000101391702 554755431 /nfs/dbraw/zinc/75/54/31/554755431.db2.gz PYLVCAIEJWIMAF-BVAGGSTKSA-N 1 2 525.962 5.414 50 0 KKAALO O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101416927 554765972 /nfs/dbraw/zinc/76/59/72/554765972.db2.gz YMMMPBODSTVRHT-RRHRGVEJSA-N 1 2 553.659 5.111 50 0 KKAALO CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)CC3)c(C)o2)cc1 ZINC000101449999 554775439 /nfs/dbraw/zinc/77/54/39/554775439.db2.gz MXLYXHSIBVIHTR-UHFFFAOYSA-N 1 2 550.147 5.016 50 0 KKAALO COc1ccc(-c2cc(C(=O)Nc3c4ccccc4oc3C(=O)N3CC[NH+](Cc4ccccc4)CC3)no2)cc1 ZINC000101537937 554795780 /nfs/dbraw/zinc/79/57/80/554795780.db2.gz JXJBGYDJDVXMEH-UHFFFAOYSA-N 1 2 536.588 5.307 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589779 554801889 /nfs/dbraw/zinc/80/18/89/554801889.db2.gz LAKIGZOBKWYZKP-SOOJPDKZSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589779 554801891 /nfs/dbraw/zinc/80/18/91/554801891.db2.gz LAKIGZOBKWYZKP-SOOJPDKZSA-N 1 2 572.592 5.733 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101591355 554802798 /nfs/dbraw/zinc/80/27/98/554802798.db2.gz HUUQWSQNLAVVGP-CXNUKBDRSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101591355 554802800 /nfs/dbraw/zinc/80/28/00/554802800.db2.gz HUUQWSQNLAVVGP-CXNUKBDRSA-N 1 2 589.047 6.247 50 0 KKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)cc1 ZINC000101620094 554808595 /nfs/dbraw/zinc/80/85/95/554808595.db2.gz DXAUYNDUUKNZKN-UHFFFAOYSA-N 1 2 532.619 5.968 50 0 KKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000101644416 554814818 /nfs/dbraw/zinc/81/48/18/554814818.db2.gz YMUFZKZQJGLDAB-ZBLYBZFDSA-N 1 2 547.017 6.228 50 0 KKAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000101644410 554814842 /nfs/dbraw/zinc/81/48/42/554814842.db2.gz YMUFZKZQJGLDAB-IDISGSTGSA-N 1 2 547.017 6.228 50 0 KKAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000101664488 554822399 /nfs/dbraw/zinc/82/23/99/554822399.db2.gz RSRCHXJDIHYWQR-UHFFFAOYSA-N 1 2 541.482 6.933 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101671394 554824823 /nfs/dbraw/zinc/82/48/23/554824823.db2.gz RHUJKEVBYIBCED-KEZOAJOQSA-N 1 2 571.477 5.878 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101671394 554824824 /nfs/dbraw/zinc/82/48/24/554824824.db2.gz RHUJKEVBYIBCED-KEZOAJOQSA-N 1 2 571.477 5.878 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101672039 554825637 /nfs/dbraw/zinc/82/56/37/554825637.db2.gz ZRULEWIEPMSUTB-UOWMXVQPSA-N 1 2 554.646 6.375 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101672039 554825639 /nfs/dbraw/zinc/82/56/39/554825639.db2.gz ZRULEWIEPMSUTB-UOWMXVQPSA-N 1 2 554.646 6.375 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101673731 554827336 /nfs/dbraw/zinc/82/73/36/554827336.db2.gz DCQZWIQNJSXJFW-KIHHCIJBSA-N 1 2 582.376 5.622 50 0 KKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101673731 554827338 /nfs/dbraw/zinc/82/73/38/554827338.db2.gz DCQZWIQNJSXJFW-KIHHCIJBSA-N 1 2 582.376 5.622 50 0 KKAALO CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000101837245 554841900 /nfs/dbraw/zinc/84/19/00/554841900.db2.gz KHJPVCNFFZHZAQ-UHFFFAOYSA-N 1 2 540.755 5.256 50 0 KKAALO CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000101837245 554841902 /nfs/dbraw/zinc/84/19/02/554841902.db2.gz KHJPVCNFFZHZAQ-UHFFFAOYSA-N 1 2 540.755 5.256 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Cl)c3)n2)C1 ZINC000101857865 554843742 /nfs/dbraw/zinc/84/37/42/554843742.db2.gz KIZJTEHHXVVRMJ-QHCPKHFHSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3cccc(Cl)c3)n2)C1 ZINC000101857865 554843743 /nfs/dbraw/zinc/84/37/43/554843743.db2.gz KIZJTEHHXVVRMJ-QHCPKHFHSA-N 1 2 549.071 5.470 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(F)(F)F)cc3)n2)C1 ZINC000101858252 554843968 /nfs/dbraw/zinc/84/39/68/554843968.db2.gz LOVFZSYVQSISHC-QHCPKHFHSA-N 1 2 582.623 5.835 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(F)(F)F)cc3)n2)C1 ZINC000101858252 554843969 /nfs/dbraw/zinc/84/39/69/554843969.db2.gz LOVFZSYVQSISHC-QHCPKHFHSA-N 1 2 582.623 5.835 50 0 KKAALO COc1ccc(C=C2CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=[NH+][C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000101873873 554845716 /nfs/dbraw/zinc/84/57/16/554845716.db2.gz NCWQXCDIHVHNDX-VJXMLKKMSA-N 1 2 627.807 7.418 50 0 KKAALO CO[C@H](C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1)c1ccccc1 ZINC000101877704 554845894 /nfs/dbraw/zinc/84/58/94/554845894.db2.gz RYSFESOHTULGSR-VWLOTQADSA-N 1 2 536.554 5.454 50 0 KKAALO COc1ccccc1CC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000101877822 554845969 /nfs/dbraw/zinc/84/59/69/554845969.db2.gz GANUSGBKSMAIER-UHFFFAOYSA-N 1 2 536.554 5.318 50 0 KKAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102039023 554869220 /nfs/dbraw/zinc/86/92/20/554869220.db2.gz KUGPONSDPAKXKR-FQEVSTJZSA-N 1 2 578.484 5.540 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000102070410 554873635 /nfs/dbraw/zinc/87/36/35/554873635.db2.gz XVHMODQBSVGUFO-UHFFFAOYSA-N 1 2 546.180 7.797 50 0 KKAALO CC(C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000102070410 554873637 /nfs/dbraw/zinc/87/36/37/554873637.db2.gz XVHMODQBSVGUFO-UHFFFAOYSA-N 1 2 546.180 7.797 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102142406 554888637 /nfs/dbraw/zinc/88/86/37/554888637.db2.gz BZHBWTSRCHEUKY-SANMLTNESA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000102141762 554888650 /nfs/dbraw/zinc/88/86/50/554888650.db2.gz VHEOTDWOWAWJGD-AREMUKBSSA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000102141743 554888662 /nfs/dbraw/zinc/88/86/62/554888662.db2.gz IRNNMMWUIXTFGG-RUZDIDTESA-N 1 2 533.883 6.371 50 0 KKAALO COc1cccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102143907 554889017 /nfs/dbraw/zinc/88/90/17/554889017.db2.gz YAQBSYMRBSOFAS-AREMUKBSSA-N 1 2 532.990 6.083 50 0 KKAALO COc1ccccc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102143891 554889056 /nfs/dbraw/zinc/88/90/56/554889056.db2.gz QGFUNWNSLVURSF-AREMUKBSSA-N 1 2 532.990 6.083 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000102264473 554905194 /nfs/dbraw/zinc/90/51/94/554905194.db2.gz GSWXDTPLUYDGAD-NDEPHWFRSA-N 1 2 547.051 5.897 50 0 KKAALO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@H+](Cc3c(F)cccc3Cl)C2)cc1 ZINC000102311023 554909784 /nfs/dbraw/zinc/90/97/84/554909784.db2.gz DASHMLAWUWHAPJ-IEWVHIKDSA-N 1 2 588.148 7.704 50 0 KKAALO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@@H+](Cc3c(F)cccc3Cl)C2)cc1 ZINC000102311023 554909786 /nfs/dbraw/zinc/90/97/86/554909786.db2.gz DASHMLAWUWHAPJ-IEWVHIKDSA-N 1 2 588.148 7.704 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102408324 554922784 /nfs/dbraw/zinc/92/27/84/554922784.db2.gz IRQPJTZRDRZADV-MUUNZHRXSA-N 1 2 546.655 5.941 50 0 KKAALO CC[C@@H](C(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@H+](CC)C4)CC1)c1ccccc1 ZINC000102426637 554926041 /nfs/dbraw/zinc/92/60/41/554926041.db2.gz SUBMMKKFUYAUIZ-RUZDIDTESA-N 1 2 539.749 5.503 50 0 KKAALO CC[C@@H](C(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@@H+](CC)C4)CC1)c1ccccc1 ZINC000102426637 554926043 /nfs/dbraw/zinc/92/60/43/554926043.db2.gz SUBMMKKFUYAUIZ-RUZDIDTESA-N 1 2 539.749 5.503 50 0 KKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591045 554973839 /nfs/dbraw/zinc/97/38/39/554973839.db2.gz MGSJUSSPABRCIM-RUZDIDTESA-N 1 2 538.944 6.353 50 0 KKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102591426 554974130 /nfs/dbraw/zinc/97/41/30/554974130.db2.gz OVWDURUUQJOHMO-XMMPIXPASA-N 1 2 571.854 7.382 50 0 KKAALO O=C(c1ccc(Br)cc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000102593522 554974730 /nfs/dbraw/zinc/97/47/30/554974730.db2.gz ISXWIOSGFAGWEG-VWLOTQADSA-N 1 2 549.843 6.097 50 0 KKAALO O=C(CCc1ccccc1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102596098 554976853 /nfs/dbraw/zinc/97/68/53/554976853.db2.gz KZYLKQDWTJWWTC-HHHXNRCGSA-N 1 2 531.018 6.394 50 0 KKAALO C[NH+]1CCN(C(=O)c2coc(CN(Cc3cccc(C(F)(F)F)c3)Cc3cccc(C(F)(F)F)c3)n2)CC1 ZINC000102601281 554977662 /nfs/dbraw/zinc/97/76/62/554977662.db2.gz MUZVKDUSMMDAJX-UHFFFAOYSA-N 1 2 540.508 5.302 50 0 KKAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@H+]1Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000102666218 555001606 /nfs/dbraw/zinc/00/16/06/555001606.db2.gz VNNJYSRWMPLVAN-VPUSJEBWSA-N 1 2 539.039 5.308 50 0 KKAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@@H+]1Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000102666218 555001607 /nfs/dbraw/zinc/00/16/07/555001607.db2.gz VNNJYSRWMPLVAN-VPUSJEBWSA-N 1 2 539.039 5.308 50 0 KKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000102703584 555013569 /nfs/dbraw/zinc/01/35/69/555013569.db2.gz FWQHYDDODYZLLS-QHCPKHFHSA-N 1 2 561.151 6.384 50 0 KKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000102703584 555013571 /nfs/dbraw/zinc/01/35/71/555013571.db2.gz FWQHYDDODYZLLS-QHCPKHFHSA-N 1 2 561.151 6.384 50 0 KKAALO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2ccccc2I)c1 ZINC000102709468 555016052 /nfs/dbraw/zinc/01/60/52/555016052.db2.gz CHNBFGMTNIKSKV-UHFFFAOYSA-N 1 2 539.373 5.676 50 0 KKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000102722452 555020358 /nfs/dbraw/zinc/02/03/58/555020358.db2.gz BPHYKZSBWRUKFQ-MHZLTWQESA-N 1 2 578.031 6.484 50 0 KKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)c2ccc(Cl)cc2)c1 ZINC000102722824 555020750 /nfs/dbraw/zinc/02/07/50/555020750.db2.gz DJMABXZKVQFVAE-SANMLTNESA-N 1 2 546.014 6.058 50 0 KKAALO O=C(c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000102779868 555065312 /nfs/dbraw/zinc/06/53/12/555065312.db2.gz VSKMVRFTOFRBMQ-XHLNEMQHSA-N 1 2 567.114 6.377 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)c(OC)c1 ZINC000102808309 555073818 /nfs/dbraw/zinc/07/38/18/555073818.db2.gz JGUHGHCEENJTEO-UHFFFAOYSA-N 1 2 609.767 7.454 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)c(OC)c1 ZINC000102808309 555073819 /nfs/dbraw/zinc/07/38/19/555073819.db2.gz JGUHGHCEENJTEO-UHFFFAOYSA-N 1 2 609.767 7.454 50 0 KKAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839685 555080730 /nfs/dbraw/zinc/08/07/30/555080730.db2.gz NLYLPSKXNSLHFX-MBSDFSHPSA-N 1 2 534.648 5.250 50 0 KKAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000102839712 555081027 /nfs/dbraw/zinc/08/10/27/555081027.db2.gz QVOQAHIGCQRPTJ-ZHRRBRCNSA-N 1 2 578.484 5.540 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102841604 555081814 /nfs/dbraw/zinc/08/18/14/555081814.db2.gz SVYAJTAIPGANML-SANMLTNESA-N 1 2 546.495 5.516 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102841604 555081816 /nfs/dbraw/zinc/08/18/16/555081816.db2.gz SVYAJTAIPGANML-SANMLTNESA-N 1 2 546.495 5.516 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2Cl)CC1 ZINC000102840945 555081825 /nfs/dbraw/zinc/08/18/25/555081825.db2.gz ZYYBXCMWOGTWCN-AREMUKBSSA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2Cl)CC1 ZINC000102840945 555081826 /nfs/dbraw/zinc/08/18/26/555081826.db2.gz ZYYBXCMWOGTWCN-AREMUKBSSA-N 1 2 528.505 5.377 50 0 KKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102842468 555082825 /nfs/dbraw/zinc/08/28/25/555082825.db2.gz LKGGNFCOHFDYCW-VWLOTQADSA-N 1 2 532.468 5.126 50 0 KKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000102842468 555082827 /nfs/dbraw/zinc/08/28/27/555082827.db2.gz LKGGNFCOHFDYCW-VWLOTQADSA-N 1 2 532.468 5.126 50 0 KKAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)CCc4ccc(OC)c(OC)c4)cc(CC)[nH+]3)cc2)C1 ZINC000102907113 555141349 /nfs/dbraw/zinc/14/13/49/555141349.db2.gz HYRPEVIDFORKSJ-SANMLTNESA-N 1 2 606.789 5.443 50 0 KKAALO CC(C)N(C(C)C)S(=O)(=O)c1ccc(NNC=C2c3ccccc3C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)[nH+]c1 ZINC000102921233 555146504 /nfs/dbraw/zinc/14/65/04/555146504.db2.gz CTLQPDRNUHHEDI-LFVJCYFKSA-N 1 2 587.624 5.053 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3ccccn3)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000102943273 555170786 /nfs/dbraw/zinc/17/07/86/555170786.db2.gz QEDIEOJNRFZXOJ-UHFFFAOYSA-N 1 2 542.684 5.176 50 0 KKAALO O=C(c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102958227 555174477 /nfs/dbraw/zinc/17/44/77/555174477.db2.gz AQBIZKKNCXAKBD-UHFFFAOYSA-N 1 2 614.982 6.995 50 0 KKAALO O=C(Nc1ccc(F)c(F)c1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103030130 555218696 /nfs/dbraw/zinc/21/86/96/555218696.db2.gz DFBHLBDAXXJLHQ-RUZDIDTESA-N 1 2 553.959 6.745 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cccc(C(=O)OC)c3C)CC2)c2ccc(Cl)cc2)cc1 ZINC000103030189 555218701 /nfs/dbraw/zinc/21/87/01/555218701.db2.gz FRLDISFIGKGDAW-NDEPHWFRSA-N 1 2 580.081 5.329 50 0 KKAALO O=C(Nc1ccccc1F)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103032742 555220351 /nfs/dbraw/zinc/22/03/51/555220351.db2.gz OHPPDPAMJPIOKT-VWLOTQADSA-N 1 2 535.969 6.606 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000103033212 555220803 /nfs/dbraw/zinc/22/08/03/555220803.db2.gz YQEARGZCCAGPSO-RUZDIDTESA-N 1 2 535.493 5.266 50 0 KKAALO COc1cccc(CO[C@H](C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000103033250 555220939 /nfs/dbraw/zinc/22/09/39/555220939.db2.gz GDJKAIHNHGJIKT-AREMUKBSSA-N 1 2 535.493 5.266 50 0 KKAALO COc1ccc(CCN(C)c2nc(SCc3cccc(C(=O)N(C)Cc4ccccc4)c3)[nH+]c(C)c2C)cc1OC ZINC000103048467 555229923 /nfs/dbraw/zinc/22/99/23/555229923.db2.gz SLEUVKCHIOTPDX-UHFFFAOYSA-N 1 2 570.759 6.354 50 0 KKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103049120 555231128 /nfs/dbraw/zinc/23/11/28/555231128.db2.gz VNTVBSVXJCWFBI-UHFFFAOYSA-N 1 2 561.575 6.619 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3ccc(C(=O)N(C)Cc4ccccc4)cc3)n2)cc1OC ZINC000103049713 555231708 /nfs/dbraw/zinc/23/17/08/555231708.db2.gz HZNWWAJINXCMDH-UHFFFAOYSA-N 1 2 556.732 6.046 50 0 KKAALO COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)NCc4ccco4)c3)n2)cc1OC ZINC000103049733 555231983 /nfs/dbraw/zinc/23/19/83/555231983.db2.gz MMXLGBHWIKVYGF-UHFFFAOYSA-N 1 2 532.666 5.296 50 0 KKAALO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000103069621 555250105 /nfs/dbraw/zinc/25/01/05/555250105.db2.gz SPXHXKFDSWZXIM-UHFFFAOYSA-N 1 2 539.745 7.002 50 0 KKAALO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000103069621 555250107 /nfs/dbraw/zinc/25/01/07/555250107.db2.gz SPXHXKFDSWZXIM-UHFFFAOYSA-N 1 2 539.745 7.002 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000103076745 555255828 /nfs/dbraw/zinc/25/58/28/555255828.db2.gz OTHWJQQYMBLPKI-KRWDZBQOSA-N 1 2 591.513 5.739 50 0 KKAALO CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000103076745 555255832 /nfs/dbraw/zinc/25/58/32/555255832.db2.gz OTHWJQQYMBLPKI-KRWDZBQOSA-N 1 2 591.513 5.739 50 0 KKAALO COC(=O)CCCCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103078706 555257271 /nfs/dbraw/zinc/25/72/71/555257271.db2.gz WJKMQVCMDUYNGD-XMMPIXPASA-N 1 2 541.010 5.494 50 0 KKAALO O=S(=O)(c1ccccc1OC(F)(F)F)N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000103080109 555258897 /nfs/dbraw/zinc/25/88/97/555258897.db2.gz NWUSASSMDPCRMR-VWLOTQADSA-N 1 2 588.570 5.717 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103080501 555259271 /nfs/dbraw/zinc/25/92/71/555259271.db2.gz NGKGGGYHSYTBOI-UHFFFAOYSA-N 1 2 580.197 7.993 50 0 KKAALO O=C(NCCc1ccccc1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103080501 555259273 /nfs/dbraw/zinc/25/92/73/555259273.db2.gz NGKGGGYHSYTBOI-UHFFFAOYSA-N 1 2 580.197 7.993 50 0 KKAALO Cc1nn(C)c2ncc(C(=O)N3CCC[N@H+](Cc4cc(=O)c(OCc5ccc(C(C)(C)C)cc5)co4)CC3)c(Cl)c12 ZINC000103089914 555268955 /nfs/dbraw/zinc/26/89/55/555268955.db2.gz NILUSAUAWBEQBV-UHFFFAOYSA-N 1 2 578.113 5.108 50 0 KKAALO Cc1nn(C)c2ncc(C(=O)N3CCC[N@@H+](Cc4cc(=O)c(OCc5ccc(C(C)(C)C)cc5)co4)CC3)c(Cl)c12 ZINC000103089914 555268956 /nfs/dbraw/zinc/26/89/56/555268956.db2.gz NILUSAUAWBEQBV-UHFFFAOYSA-N 1 2 578.113 5.108 50 0 KKAALO O=C(NCc1ccccc1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103092434 555271411 /nfs/dbraw/zinc/27/14/11/555271411.db2.gz GHZQOFFQNVTUGR-SANMLTNESA-N 1 2 532.006 6.144 50 0 KKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000103100536 555278198 /nfs/dbraw/zinc/27/81/98/555278198.db2.gz NBSXPKCYBGFHBK-MHZLTWQESA-N 1 2 557.012 7.129 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2ccc(Cl)cc2)cc1 ZINC000103104247 555281579 /nfs/dbraw/zinc/28/15/79/555281579.db2.gz WQEKYWMHEINPHD-VWLOTQADSA-N 1 2 528.983 5.121 50 0 KKAALO Cc1nc(N2CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000103106983 555283414 /nfs/dbraw/zinc/28/34/14/555283414.db2.gz XDGOEJSPZCZBAQ-UHFFFAOYSA-N 1 2 536.520 6.074 50 0 KKAALO CSc1ccc(COc2coc(C[N@@H+]3CCCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)cc2=O)cc1 ZINC000103109227 555284548 /nfs/dbraw/zinc/28/45/48/555284548.db2.gz UQCIGXHEUIOXIP-UHFFFAOYSA-N 1 2 598.647 5.493 50 0 KKAALO CSc1ccc(COc2coc(C[N@H+]3CCCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)cc2=O)cc1 ZINC000103109227 555284550 /nfs/dbraw/zinc/28/45/50/555284550.db2.gz UQCIGXHEUIOXIP-UHFFFAOYSA-N 1 2 598.647 5.493 50 0 KKAALO O=C(c1csc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000103129229 555297771 /nfs/dbraw/zinc/29/77/71/555297771.db2.gz NLPSIFPJXMTQJJ-UHFFFAOYSA-N 1 2 588.162 5.690 50 0 KKAALO O=C(c1csc(CN(Cc2ccc(F)cc2)Cc2cccc(C(F)(F)F)c2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000103134056 555303573 /nfs/dbraw/zinc/30/35/73/555303573.db2.gz XSSSHSHYICAGHE-UHFFFAOYSA-N 1 2 582.667 6.461 50 0 KKAALO O=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000103134088 555303808 /nfs/dbraw/zinc/30/38/08/555303808.db2.gz JIXKJZRSGBUQLS-UHFFFAOYSA-N 1 2 582.667 6.461 50 0 KKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103171087 555325299 /nfs/dbraw/zinc/32/52/99/555325299.db2.gz SYXPLZTUGBLQHM-YTCPBCGMSA-N 1 2 533.068 5.332 50 0 KKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000103171076 555325331 /nfs/dbraw/zinc/32/53/31/555325331.db2.gz SYXPLZTUGBLQHM-NHKHRBQYSA-N 1 2 533.068 5.332 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)cc1 ZINC000103179180 555328496 /nfs/dbraw/zinc/32/84/96/555328496.db2.gz JEZZGUDRFSOLAW-UHFFFAOYSA-N 1 2 563.742 7.745 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)cc1 ZINC000103179180 555328499 /nfs/dbraw/zinc/32/84/99/555328499.db2.gz JEZZGUDRFSOLAW-UHFFFAOYSA-N 1 2 563.742 7.745 50 0 KKAALO O=C(NCc1ccncc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000103209049 555339352 /nfs/dbraw/zinc/33/93/52/555339352.db2.gz XWBIDYPARKIOHE-UHFFFAOYSA-N 1 2 533.554 5.745 50 0 KKAALO O=C(NCc1ccncc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000103209049 555339357 /nfs/dbraw/zinc/33/93/57/555339357.db2.gz XWBIDYPARKIOHE-UHFFFAOYSA-N 1 2 533.554 5.745 50 0 KKAALO Nc1c2c(nn1-c1ccc(Cl)c(Cl)c1)nc(N1CC[NH+](Cc3c(Cl)cccc3Cl)CC1)nc2-c1ccccc1F ZINC000103235062 555342165 /nfs/dbraw/zinc/34/21/65/555342165.db2.gz KNFRTVCYFYGJFW-UHFFFAOYSA-N 1 2 617.343 7.140 50 0 KKAALO COc1ccc(CCN(C)C(=O)c2csc(C[N@H+](CCc3ccc(OC)c(OC)c3)Cc3ccc(C(C)(C)C)cc3)n2)cc1OC ZINC000103296862 555354744 /nfs/dbraw/zinc/35/47/44/555354744.db2.gz PUBGLNJUKNALSU-UHFFFAOYSA-N 1 2 645.866 7.035 50 0 KKAALO COc1ccc(CCN(C)C(=O)c2csc(C[N@@H+](CCc3ccc(OC)c(OC)c3)Cc3ccc(C(C)(C)C)cc3)n2)cc1OC ZINC000103296862 555354747 /nfs/dbraw/zinc/35/47/47/555354747.db2.gz PUBGLNJUKNALSU-UHFFFAOYSA-N 1 2 645.866 7.035 50 0 KKAALO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)nc2)cc1Cl ZINC000103309869 555357812 /nfs/dbraw/zinc/35/78/12/555357812.db2.gz CZJZSVPGESYOKD-UHFFFAOYSA-N 1 2 524.996 5.185 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000103361191 555364926 /nfs/dbraw/zinc/36/49/26/555364926.db2.gz VOOQBEDDSWIAPS-QUGAMOGWSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000103361191 555364927 /nfs/dbraw/zinc/36/49/27/555364927.db2.gz VOOQBEDDSWIAPS-QUGAMOGWSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000103361194 555364933 /nfs/dbraw/zinc/36/49/33/555364933.db2.gz VOOQBEDDSWIAPS-QLXKLKPCSA-N 1 2 561.510 5.906 50 0 KKAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl ZINC000103361194 555364935 /nfs/dbraw/zinc/36/49/35/555364935.db2.gz VOOQBEDDSWIAPS-QLXKLKPCSA-N 1 2 561.510 5.906 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccc(Cl)cc5C)cn43)CC2)C1 ZINC000103372904 555367683 /nfs/dbraw/zinc/36/76/83/555367683.db2.gz RVKZFCJKRZGJLI-RBJSKKJNSA-N 1 2 591.583 7.133 50 0 KKAALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103372970 555368131 /nfs/dbraw/zinc/36/81/31/555368131.db2.gz LOFLMNPBIFOFBY-NAKRPHOHSA-N 1 2 543.111 6.171 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000103373706 555368704 /nfs/dbraw/zinc/36/87/04/555368704.db2.gz GINKCPLKUHBIPW-XIFFEERXSA-N 1 2 577.700 6.591 50 0 KKAALO Cc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1 ZINC000103382003 555371955 /nfs/dbraw/zinc/37/19/55/555371955.db2.gz MPDPXVRRGICCCF-UHFFFAOYSA-N 1 2 546.740 7.001 50 0 KKAALO Cc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1 ZINC000103382003 555371960 /nfs/dbraw/zinc/37/19/60/555371960.db2.gz MPDPXVRRGICCCF-UHFFFAOYSA-N 1 2 546.740 7.001 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103385254 555373668 /nfs/dbraw/zinc/37/36/68/555373668.db2.gz NPTOOXVNINJKFE-UHFFFAOYSA-N 1 2 560.698 6.260 50 0 KKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)cc1 ZINC000103385266 555374111 /nfs/dbraw/zinc/37/41/11/555374111.db2.gz ZZAFTLKOVIBHSU-FIBWVYCGSA-N 1 2 566.746 6.143 50 0 KKAALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103387454 555374294 /nfs/dbraw/zinc/37/42/94/555374294.db2.gz AQEWAACFYPRHMS-UHFFFAOYSA-N 1 2 565.117 6.905 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)c1 ZINC000103391001 555376275 /nfs/dbraw/zinc/37/62/75/555376275.db2.gz WMLIVZRAKPUSCR-UHFFFAOYSA-N 1 2 544.699 6.642 50 0 KKAALO Cc1[nH+]c(SCc2cccc(C(=O)NC[C@H]3CCCO3)c2)nc(N2CCN(c3ccccc3Cl)CC2)c1C ZINC000103393573 555377504 /nfs/dbraw/zinc/37/75/04/555377504.db2.gz JHSPGESTMNSLGB-XMMPIXPASA-N 1 2 552.144 5.275 50 0 KKAALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103397992 555384291 /nfs/dbraw/zinc/38/42/91/555384291.db2.gz GHDYMIRZTQHVEM-UHFFFAOYSA-N 1 2 546.618 6.707 50 0 KKAALO O=C(Nc1ccc(F)cc1F)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398374 555384956 /nfs/dbraw/zinc/38/49/56/555384956.db2.gz QUFWCAYXPIKCET-UHFFFAOYSA-N 1 2 579.676 7.511 50 0 KKAALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103404373 555390601 /nfs/dbraw/zinc/39/06/01/555390601.db2.gz QDFVINQSLLXSTI-WNJJXGMVSA-N 1 2 540.683 5.965 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000103418900 555399050 /nfs/dbraw/zinc/39/90/50/555399050.db2.gz LKUQDTBIQJTCGN-UHFFFAOYSA-N 1 2 552.625 6.303 50 0 KKAALO CCOc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(OC)cc3)c3ccccc23)cc1 ZINC000103419217 555399691 /nfs/dbraw/zinc/39/96/91/555399691.db2.gz XSFVZNSYOKUMSN-SSEXGKCCSA-N 1 2 541.692 5.067 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)c(OC)c3)c3ccccc32)cc1 ZINC000103420741 555401142 /nfs/dbraw/zinc/40/11/42/555401142.db2.gz NTJLGUWNAYVGAO-UUWRZZSWSA-N 1 2 633.789 6.256 50 0 KKAALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(Cl)c(Cl)c1)NCC[NH+]1CCOCC1 ZINC000103420811 555401400 /nfs/dbraw/zinc/40/14/00/555401400.db2.gz HJHOILAMUZIVKQ-VWLOTQADSA-N 1 2 554.493 6.106 50 0 KKAALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103421382 555402171 /nfs/dbraw/zinc/40/21/71/555402171.db2.gz RPQRPBKTPCERQC-LBNVMWSVSA-N 1 2 599.200 7.386 50 0 KKAALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)C1 ZINC000103421385 555402278 /nfs/dbraw/zinc/40/22/78/555402278.db2.gz RPQRPBKTPCERQC-LEAFIULHSA-N 1 2 599.200 7.386 50 0 KKAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCC[NH+]1CCOCC1 ZINC000103427109 555408326 /nfs/dbraw/zinc/40/83/26/555408326.db2.gz RDXYVMWVMOTMIH-RUZDIDTESA-N 1 2 538.475 6.237 50 0 KKAALO O=C([C@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000103427237 555408679 /nfs/dbraw/zinc/40/86/79/555408679.db2.gz HHNGHAMYCCVDOC-DEOSSOPVSA-N 1 2 553.673 6.201 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103432125 555413843 /nfs/dbraw/zinc/41/38/43/555413843.db2.gz GFJIJEOFPLLNOR-UHFFFAOYSA-N 1 2 567.158 7.346 50 0 KKAALO O=C(NCc1ccccn1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103432125 555413845 /nfs/dbraw/zinc/41/38/45/555413845.db2.gz GFJIJEOFPLLNOR-UHFFFAOYSA-N 1 2 567.158 7.346 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c1 ZINC000103434655 555417086 /nfs/dbraw/zinc/41/70/86/555417086.db2.gz RJXQVFYXBXWBPZ-UHFFFAOYSA-N 1 2 560.698 5.846 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103523240 555427559 /nfs/dbraw/zinc/42/75/59/555427559.db2.gz NLTDXXIXLCCPPL-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cc(OC)ccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103523240 555427565 /nfs/dbraw/zinc/42/75/65/555427565.db2.gz NLTDXXIXLCCPPL-XWSGIVAFSA-N 1 2 586.644 5.694 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103531745 555431914 /nfs/dbraw/zinc/43/19/14/555431914.db2.gz OJMYCQKZQFOINS-KCQQKVKYSA-N 1 2 575.064 6.720 50 0 KKAALO CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103531745 555431916 /nfs/dbraw/zinc/43/19/16/555431916.db2.gz OJMYCQKZQFOINS-KCQQKVKYSA-N 1 2 575.064 6.720 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103532340 555432940 /nfs/dbraw/zinc/43/29/40/555432940.db2.gz HCFZZKMJKWNJNM-SOOJPDKZSA-N 1 2 556.618 5.686 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OC)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103532340 555432944 /nfs/dbraw/zinc/43/29/44/555432944.db2.gz HCFZZKMJKWNJNM-SOOJPDKZSA-N 1 2 556.618 5.686 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000103536452 555435927 /nfs/dbraw/zinc/43/59/27/555435927.db2.gz HQINTFJHPQGABW-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000103536452 555435931 /nfs/dbraw/zinc/43/59/31/555435931.db2.gz HQINTFJHPQGABW-FVYOSNSJSA-N 1 2 561.037 6.330 50 0 KKAALO C[C@H]1S[C@]2(c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000103555564 555445826 /nfs/dbraw/zinc/44/58/26/555445826.db2.gz HTSLORJIJDNBKV-DFXYEROKSA-N 1 2 532.109 5.920 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000103566649 555450395 /nfs/dbraw/zinc/45/03/95/555450395.db2.gz OYVZHEOPFAJCHM-ZWXJPIIXSA-N 1 2 539.720 6.341 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000103566649 555450398 /nfs/dbraw/zinc/45/03/98/555450398.db2.gz OYVZHEOPFAJCHM-ZWXJPIIXSA-N 1 2 539.720 6.341 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000103726274 555465567 /nfs/dbraw/zinc/46/55/67/555465567.db2.gz JHBLSFHMAUIYSC-SXOMAYOGSA-N 1 2 505.684 5.016 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1)c1cccc(C)c1 ZINC000103726274 555465569 /nfs/dbraw/zinc/46/55/69/555465569.db2.gz JHBLSFHMAUIYSC-SXOMAYOGSA-N 1 2 505.684 5.016 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1OC ZINC000104104143 571373983 /nfs/dbraw/zinc/37/39/83/571373983.db2.gz FCBSZUIEBFRWOV-SOOJPDKZSA-N 1 2 574.608 5.825 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1OC ZINC000104104143 571373985 /nfs/dbraw/zinc/37/39/85/571373985.db2.gz FCBSZUIEBFRWOV-SOOJPDKZSA-N 1 2 574.608 5.825 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104765862 571385856 /nfs/dbraw/zinc/38/58/56/571385856.db2.gz GGTFJDFYKGXPKD-NOCHOARKSA-N 1 2 579.716 6.656 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(OC)cc1)c1cccc(C)c1 ZINC000104765862 571385857 /nfs/dbraw/zinc/38/58/57/571385857.db2.gz GGTFJDFYKGXPKD-NOCHOARKSA-N 1 2 579.716 6.656 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc1 ZINC000105061087 571390804 /nfs/dbraw/zinc/39/08/04/571390804.db2.gz UIVXQKBPQQNHLQ-XHCCPWGMSA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc1 ZINC000105061087 571390805 /nfs/dbraw/zinc/39/08/05/571390805.db2.gz UIVXQKBPQQNHLQ-XHCCPWGMSA-N 1 2 557.638 5.096 50 0 KKAALO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1 ZINC000105987953 571409926 /nfs/dbraw/zinc/40/99/26/571409926.db2.gz GNKMYBCVTJTOJH-WJOKGBTCSA-N 1 2 553.747 5.966 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000108449443 571424654 /nfs/dbraw/zinc/42/46/54/571424654.db2.gz PMWVQZAGFDZLSS-SANMLTNESA-N 1 2 641.769 5.769 50 0 biogenic KKAALO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1CN1CC[NH+](Cc2c(C(=O)OCC)c3cc(OC)c(Br)cc3n2-c2ccccc2)CC1 ZINC000150366221 571464716 /nfs/dbraw/zinc/46/47/16/571464716.db2.gz KRKWIQYWZWZZAD-UHFFFAOYSA-N 1 2 858.628 8.788 50 0 KKAALO CC(C)(C)c1cc([C@H](c2ccccn2)[NH+]2CCN([C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccn3)CC2)cc(C(C)(C)C)c1O ZINC000150391053 571473323 /nfs/dbraw/zinc/47/33/23/571473323.db2.gz YFVMNOGXMKSBTJ-MAZIBIHTSA-N 1 2 676.990 9.574 50 0 KKAALO CC(C)(C)c1cc([C@H](c2ccccn2)N2CC[NH+]([C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccn3)CC2)cc(C(C)(C)C)c1O ZINC000150391053 571473324 /nfs/dbraw/zinc/47/33/24/571473324.db2.gz YFVMNOGXMKSBTJ-MAZIBIHTSA-N 1 2 676.990 9.574 50 0 KKAALO Cc1ccc(Nc2nc(NCC[NH+]3CCN(c4nc(Nc5ccc(C)cc5)nc(Nc5cccc(C(F)(F)F)c5)n4)CC3)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000150391797 571474097 /nfs/dbraw/zinc/47/40/97/571474097.db2.gz URWFEVMDKOJZPU-UHFFFAOYSA-N 1 2 815.831 8.920 50 0 KKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)n3c2)c1 ZINC000150405173 571479180 /nfs/dbraw/zinc/47/91/80/571479180.db2.gz QEUIVLQVRBVBGE-UHFFFAOYSA-N 1 2 644.197 6.185 50 0 KKAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150405155 571479214 /nfs/dbraw/zinc/47/92/14/571479214.db2.gz ONLNRBOUKJZFNI-UHFFFAOYSA-N 1 2 668.141 6.805 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc(Br)cc2)C[N@@H+](Cc2ccccc2)CC4)cc1 ZINC000150416382 571485775 /nfs/dbraw/zinc/48/57/75/571485775.db2.gz CTLJKQTZSAJPPC-UHFFFAOYSA-N 1 2 632.605 6.752 50 0 KKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc(Br)cc2)C[N@H+](Cc2ccccc2)CC4)cc1 ZINC000150416382 571485777 /nfs/dbraw/zinc/48/57/77/571485777.db2.gz CTLJKQTZSAJPPC-UHFFFAOYSA-N 1 2 632.605 6.752 50 0 KKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1coc3c(CSc4ncccn4)cc(Cl)cc3c1=O)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000150464165 571507699 /nfs/dbraw/zinc/50/76/99/571507699.db2.gz GHWCTVHTGJIZJF-UMSFTDKQSA-N 1 2 694.220 8.640 50 0 KKAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000150476392 571510889 /nfs/dbraw/zinc/51/08/89/571510889.db2.gz ACLVBVKSLPSJJM-AREMUKBSSA-N 1 2 652.928 8.345 50 0 KKAALO O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150480909 571512313 /nfs/dbraw/zinc/51/23/13/571512313.db2.gz INNWNELRQNDGNU-UHFFFAOYSA-N 1 2 824.447 8.236 50 0 KKAALO COc1ccc(CCNC(=O)c2csc(C[N@H+](CCc3ccc(OC)c(OC)c3)Cc3ccc(OCc4ccccc4)cc3)n2)cc1OC ZINC000150496123 571517895 /nfs/dbraw/zinc/51/78/95/571517895.db2.gz FKJSBEFVJSTDCT-UHFFFAOYSA-N 1 2 681.855 6.974 50 0 KKAALO COc1ccc(CCNC(=O)c2csc(C[N@@H+](CCc3ccc(OC)c(OC)c3)Cc3ccc(OCc4ccccc4)cc3)n2)cc1OC ZINC000150496123 571517898 /nfs/dbraw/zinc/51/78/98/571517898.db2.gz FKJSBEFVJSTDCT-UHFFFAOYSA-N 1 2 681.855 6.974 50 0 KKAALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000150506470 571519216 /nfs/dbraw/zinc/51/92/16/571519216.db2.gz DXKZCEZSJILISU-UHFFFAOYSA-N 1 2 638.612 7.673 50 0 KKAALO CC[C@H](c1nnc(SCC(=O)Nc2c(I)cc(I)cc2I)n1Cc1ccccc1)[NH+](C)C ZINC000150539828 571520655 /nfs/dbraw/zinc/52/06/55/571520655.db2.gz OLGOSANKWRWDHA-GOSISDBHSA-N 1 2 787.247 5.884 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@@H](C)C2)cc1 ZINC000169680911 571557161 /nfs/dbraw/zinc/55/71/61/571557161.db2.gz VZNMCWZUEFPQPO-SMSORMJASA-N 1 2 545.749 5.375 50 0 KKAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)[C@@H](C)C2)cc1 ZINC000169680911 571557163 /nfs/dbraw/zinc/55/71/63/571557163.db2.gz VZNMCWZUEFPQPO-SMSORMJASA-N 1 2 545.749 5.375 50 0 KKAALO Cc1cccc(CSC2=NC3=[NH+][C@H](C)[C@@H](C(=O)Nc4ccc(C)cc4C)[C@H](c4ccccc4Cl)N3N2)c1 ZINC000201877713 571569268 /nfs/dbraw/zinc/56/92/68/571569268.db2.gz ROKHPQBRFOXBAN-VANUSSGQSA-N 1 2 532.113 6.429 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263584908 572116050 /nfs/dbraw/zinc/11/60/50/572116050.db2.gz CAKRJVMFFZSWCK-PXIYBIITSA-N 1 2 685.847 5.036 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4[nH]c(C(C)C)[nH+]c4c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263585822 572120588 /nfs/dbraw/zinc/12/05/88/572120588.db2.gz MYJVVGABLMPTSD-UKJJDJLKSA-N 1 2 641.769 5.938 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4[nH]c(CC(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000263585951 572120966 /nfs/dbraw/zinc/12/09/66/572120966.db2.gz OCPBZMNGFBHXLX-DHIFEGFHSA-N 1 2 669.823 6.403 50 0 KKAALO CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2c(c1)[nH+]c(C(C)C)n2C ZINC000263585908 572120983 /nfs/dbraw/zinc/12/09/83/572120983.db2.gz NSRXAMHGSQWTFZ-CLXCDQNCSA-N 1 2 669.823 6.338 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230016491 572179170 /nfs/dbraw/zinc/17/91/70/572179170.db2.gz RTQYDJFDQDYJFO-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230016491 572179174 /nfs/dbraw/zinc/17/91/74/572179174.db2.gz RTQYDJFDQDYJFO-CKPORNQBSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230031488 572180189 /nfs/dbraw/zinc/18/01/89/572180189.db2.gz MGKOMNMQYXSJFY-FVYOSNSJSA-N 1 2 558.565 5.536 50 0 KKAALO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230031488 572180193 /nfs/dbraw/zinc/18/01/93/572180193.db2.gz MGKOMNMQYXSJFY-FVYOSNSJSA-N 1 2 558.565 5.536 50 0 KKAALO CC[N@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000230077614 572182823 /nfs/dbraw/zinc/18/28/23/572182823.db2.gz GVYFOQZZSSNXER-KYJUHHDHSA-N 1 2 561.748 5.677 50 0 KKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1)c1cccc(C)c1 ZINC000230077614 572182826 /nfs/dbraw/zinc/18/28/26/572182826.db2.gz GVYFOQZZSSNXER-KYJUHHDHSA-N 1 2 561.748 5.677 50 0 KKAALO CC(C)CN(C[C@@H]1C[N@H+](Cc2cccc(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326658 572232887 /nfs/dbraw/zinc/23/28/87/572232887.db2.gz GSVGNCIRFXJYSG-CUBQBAPOSA-N 1 2 530.581 6.998 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000245343152 572237825 /nfs/dbraw/zinc/23/78/25/572237825.db2.gz GYEGSRNZEWCNHX-YKGWIAGDSA-N 1 2 549.712 5.387 50 0 KKAALO CCCCOc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000245343152 572237829 /nfs/dbraw/zinc/23/78/29/572237829.db2.gz GYEGSRNZEWCNHX-YKGWIAGDSA-N 1 2 549.712 5.387 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247873167 572247543 /nfs/dbraw/zinc/24/75/43/572247543.db2.gz RTQYDJFDQDYJFO-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247873167 572247545 /nfs/dbraw/zinc/24/75/45/572247545.db2.gz RTQYDJFDQDYJFO-UPOHCCNUSA-N 1 2 565.456 6.975 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000247954644 572250654 /nfs/dbraw/zinc/25/06/54/572250654.db2.gz ZUEMIEDFYRIAHR-LKFSIGMXSA-N 1 2 576.878 5.426 50 0 KKAALO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000247954644 572250656 /nfs/dbraw/zinc/25/06/56/572250656.db2.gz ZUEMIEDFYRIAHR-LKFSIGMXSA-N 1 2 576.878 5.426 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000248011148 572252181 /nfs/dbraw/zinc/25/21/81/572252181.db2.gz VUXCVIFVOBXIQC-GOUQPXDXSA-N 1 2 552.845 5.661 50 0 KKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000248011148 572252182 /nfs/dbraw/zinc/25/21/82/572252182.db2.gz VUXCVIFVOBXIQC-GOUQPXDXSA-N 1 2 552.845 5.661 50 0 KKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3cccc[nH+]3)C[C@H]12 ZINC000248032852 572252746 /nfs/dbraw/zinc/25/27/46/572252746.db2.gz PYLVCAIEJWIMAF-JYFHCDHNSA-N 1 2 525.962 5.414 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248120464 572254092 /nfs/dbraw/zinc/25/40/92/572254092.db2.gz DTXLLFCDICIPLB-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248120464 572254093 /nfs/dbraw/zinc/25/40/93/572254093.db2.gz DTXLLFCDICIPLB-GGVMLGSCSA-N 1 2 557.606 5.081 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000248123278 572254315 /nfs/dbraw/zinc/25/43/15/572254315.db2.gz CMQFWLSIKUZOSE-VPBXCIAMSA-N 1 2 534.399 5.156 50 0 KKAALO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000248123278 572254317 /nfs/dbraw/zinc/25/43/17/572254317.db2.gz CMQFWLSIKUZOSE-VPBXCIAMSA-N 1 2 534.399 5.156 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000248123551 572254338 /nfs/dbraw/zinc/25/43/38/572254338.db2.gz GJKPHDMNCVZQEB-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3OC)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000248123551 572254340 /nfs/dbraw/zinc/25/43/40/572254340.db2.gz GJKPHDMNCVZQEB-XKEBTDTJSA-N 1 2 586.644 5.694 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248125850 572254389 /nfs/dbraw/zinc/25/43/89/572254389.db2.gz HJIJOMZEEAUFHC-JXFTZBDYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248125850 572254391 /nfs/dbraw/zinc/25/43/91/572254391.db2.gz HJIJOMZEEAUFHC-JXFTZBDYSA-N 1 2 591.063 6.339 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000248133785 572254729 /nfs/dbraw/zinc/25/47/29/572254729.db2.gz MCLUGWMIYDFSRB-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000248133785 572254730 /nfs/dbraw/zinc/25/47/30/572254730.db2.gz MCLUGWMIYDFSRB-YRAGKPRHSA-N 1 2 561.037 6.330 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248149551 572255580 /nfs/dbraw/zinc/25/55/80/572255580.db2.gz VEKHKYBLKOUQSN-HQMQMYHNSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248149551 572255581 /nfs/dbraw/zinc/25/55/81/572255581.db2.gz VEKHKYBLKOUQSN-HQMQMYHNSA-N 1 2 595.482 6.984 50 0 KKAALO COc1ccc([C@H]([NH2+]Cc2ccccc2)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000252441268 572260957 /nfs/dbraw/zinc/26/09/57/572260957.db2.gz MTRCMXSXBNSWIM-ARTPMMKASA-N 1 2 583.794 9.632 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253371138 572282118 /nfs/dbraw/zinc/28/21/18/572282118.db2.gz AFZHKYXVJZOBBU-MXMCVKMKSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253371138 572282119 /nfs/dbraw/zinc/28/21/19/572282119.db2.gz AFZHKYXVJZOBBU-MXMCVKMKSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000253374873 572282350 /nfs/dbraw/zinc/28/23/50/572282350.db2.gz NVJWCKGKRXFPBN-CPONHVLOSA-N 1 2 589.091 7.111 50 0 KKAALO CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000253374873 572282351 /nfs/dbraw/zinc/28/23/51/572282351.db2.gz NVJWCKGKRXFPBN-CPONHVLOSA-N 1 2 589.091 7.111 50 0 KKAALO COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4[nH]c(C(C)C)[nH+]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253410591 572287361 /nfs/dbraw/zinc/28/73/61/572287361.db2.gz NLZHCTXFAQIMEX-LSYYVWMOSA-N 1 2 673.836 6.035 50 0 KKAALO