smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)Cc3cccs3)c2)CC1 ZINC000101955172 1069825290 /nfs/dbraw/zinc/82/52/90/1069825290.db2.gz VZQKSEHXOHGFFZ-UHFFFAOYSA-N 2 2 537.129 5.660 50 0 KKAALP Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)Cc3cccs3)c2)CC1 ZINC000101955172 1069825306 /nfs/dbraw/zinc/82/53/06/1069825306.db2.gz VZQKSEHXOHGFFZ-UHFFFAOYSA-N 2 2 537.129 5.660 50 0 KKAALP C[N@H+](Cc1cccc(OC2CCN(C(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1)Cc1cccc2ncccc12 ZINC000011784921 1071231454 /nfs/dbraw/zinc/23/14/54/1071231454.db2.gz FRSGEZTUWBPHJZ-UHFFFAOYSA-N 2 2 531.660 5.736 50 0 KKAALP C[N@@H+](Cc1cccc(OC2CCN(C(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1)Cc1cccc2ncccc12 ZINC000011784921 1071231465 /nfs/dbraw/zinc/23/14/65/1071231465.db2.gz FRSGEZTUWBPHJZ-UHFFFAOYSA-N 2 2 531.660 5.736 50 0 KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[NH+](C)CC4)cc1OC ZINC000085540998 553683156 /nfs/dbraw/zinc/68/31/56/553683156.db2.gz ZCTJIMXXSXQXRI-XZWHSSHBSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[NH+](C)CC4)cc1OC ZINC000085540998 553683159 /nfs/dbraw/zinc/68/31/59/553683159.db2.gz ZCTJIMXXSXQXRI-XZWHSSHBSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[N@H+](C)CC4)cc1OC ZINC000085540998 553683161 /nfs/dbraw/zinc/68/31/61/553683161.db2.gz ZCTJIMXXSXQXRI-XZWHSSHBSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[N@@H+](C)CC4)cc1OC ZINC000085540998 553683164 /nfs/dbraw/zinc/68/31/64/553683164.db2.gz ZCTJIMXXSXQXRI-XZWHSSHBSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)CC1 ZINC000021163072 553709165 /nfs/dbraw/zinc/70/91/65/553709165.db2.gz UGIDXKZGWWFRHR-DQEYMECFSA-N 2 2 501.719 5.379 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)CC1 ZINC000021163063 553709257 /nfs/dbraw/zinc/70/92/57/553709257.db2.gz UGIDXKZGWWFRHR-PLQXJYEYSA-N 2 2 501.719 5.379 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@@H+]2[C@H](C)CCC[C@@H]2C)CC1 ZINC000021163063 553709258 /nfs/dbraw/zinc/70/92/58/553709258.db2.gz UGIDXKZGWWFRHR-PLQXJYEYSA-N 2 2 501.719 5.379 50 0 KKAALP O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2[nH+]c3ccccc3n2CCc2ccccc2)CC1 ZINC000034910117 554028966 /nfs/dbraw/zinc/02/89/66/554028966.db2.gz LUYYLFXINKEKOW-UHFFFAOYSA-N 2 2 521.709 5.276 50 0 KKAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000101313908 554722543 /nfs/dbraw/zinc/72/25/43/554722543.db2.gz IIHJBXSRVGUWPK-UHFFFAOYSA-N 2 2 577.173 5.234 50 0 KKAALP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)CC1 ZINC000101449882 554775425 /nfs/dbraw/zinc/77/54/25/554775425.db2.gz LZSBFNAZOGRATL-UHFFFAOYSA-N 2 2 549.159 5.976 50 0 KKAALP O=C(C[C@@H](c1c[nH+]c2ccc(Cl)cn21)c1cccc(C(F)(F)F)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101664156 554822320 /nfs/dbraw/zinc/82/23/20/554822320.db2.gz YXRWYOCFGDYGQJ-GDLZYMKVSA-N 2 2 603.088 7.462 50 0 KKAALP O=C(CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(Cl)c1 ZINC000101858143 554843998 /nfs/dbraw/zinc/84/39/98/554843998.db2.gz OINHESYYRPLJTO-MUAVYFROSA-N 2 2 586.102 6.185 50 0 KKAALP O=C(CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(Cl)c1 ZINC000101858143 554843999 /nfs/dbraw/zinc/84/39/99/554843999.db2.gz OINHESYYRPLJTO-MUAVYFROSA-N 2 2 586.102 6.185 50 0 KKAALP CSc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3cccnc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000101889691 554846219 /nfs/dbraw/zinc/84/62/19/554846219.db2.gz CUAGNCQUIQXJME-SETSBSEESA-N 2 2 597.751 6.254 50 0 KKAALP CSc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3cccnc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000101889691 554846220 /nfs/dbraw/zinc/84/62/20/554846220.db2.gz CUAGNCQUIQXJME-SETSBSEESA-N 2 2 597.751 6.254 50 0 KKAALP COc1ccccc1CCNC(=O)CC[C@H]1C[N@@H+](C(C)C)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102379664 554918252 /nfs/dbraw/zinc/91/82/52/554918252.db2.gz GEBNNZVFDIOMKW-LBNVMWSVSA-N 2 2 560.705 5.074 50 0 KKAALP COc1ccccc1CCNC(=O)CC[C@H]1C[N@H+](C(C)C)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102379664 554918253 /nfs/dbraw/zinc/91/82/53/554918253.db2.gz GEBNNZVFDIOMKW-LBNVMWSVSA-N 2 2 560.705 5.074 50 0 KKAALP C[NH+]1CCN(C[C@@H](O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OC[C@H](O)CN4CC[NH+](C)CC4)c(Br)c3)cc2Br)CC1 ZINC000150477104 562843458 /nfs/dbraw/zinc/84/34/58/562843458.db2.gz ZRCYESYLJMBTMQ-DNQXCXABSA-N 2 2 856.333 5.037 50 0 KKAALP CCCC[NH+](CCCC)CCC[NH2+]Cc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000261491956 572110454 /nfs/dbraw/zinc/11/04/54/572110454.db2.gz MRRIORGZYVILNF-UHFFFAOYSA-N 2 2 502.534 6.682 50 0 KKAALP O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2ccc(F)cc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247806243 572245230 /nfs/dbraw/zinc/24/52/30/572245230.db2.gz BEGBJGAJJCMHFJ-UHFFFAOYSA-N 2 2 587.743 6.310 50 0 KKAALP COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4C[C@H](C)[NH+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878543 572247890 /nfs/dbraw/zinc/24/78/90/572247890.db2.gz IESVWSXTVWCJGT-VWYPKUQYSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[N@H+]3CCC[C@H](C(=O)N4C[C@H](C)[NH+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878543 572247891 /nfs/dbraw/zinc/24/78/91/572247891.db2.gz IESVWSXTVWCJGT-VWYPKUQYSA-N 2 2 565.762 5.427 50 0 KKAALP CCn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000249692761 572258744 /nfs/dbraw/zinc/25/87/44/572258744.db2.gz MZKBTWWZHPSQAJ-MUUNZHRXSA-N 2 2 521.709 5.202 50 0 KKAALP CCn1c(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000249692761 572258745 /nfs/dbraw/zinc/25/87/45/572258745.db2.gz MZKBTWWZHPSQAJ-MUUNZHRXSA-N 2 2 521.709 5.202 50 0 KKAALP O=C(C1CCCCC1)N(c1ccc(C(F)(F)F)cn1)C1CC[NH+](C2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)CC1 ZINC000252478387 572261450 /nfs/dbraw/zinc/26/14/50/572261450.db2.gz AKYGIRKSPOKRIT-HHHXNRCGSA-N 2 2 586.699 5.783 50 0 KKAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC000253604369 572300810 /nfs/dbraw/zinc/30/08/10/572300810.db2.gz UENGATVDXBEDDZ-WWPJHQMMSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC000253604369 572300811 /nfs/dbraw/zinc/30/08/11/572300811.db2.gz UENGATVDXBEDDZ-WWPJHQMMSA-N 2 2 570.181 6.071 50 0 KKAALP Clc1ccc2c(c1)[nH+]ccc2N1CC[NH+](CCCC[NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)CC1 ZINC000008400972 553005799 /nfs/dbraw/zinc/00/57/99/553005799.db2.gz OETZEDXYTJPLEL-UHFFFAOYSA-N 4 2 549.550 5.814 50 0 KKAALP O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162328 553708714 /nfs/dbraw/zinc/70/87/14/553708714.db2.gz RNIJHDXCXBZOOL-UHFFFAOYSA-N 2 2 525.672 5.221 50 0 KKAALP O=C(c1cccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097949053 553798995 /nfs/dbraw/zinc/79/89/95/553798995.db2.gz MLRSUYUBCRHBBV-UHFFFAOYSA-N 2 2 634.824 6.781 50 0 KKAALP O=C(c1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097949051 553799053 /nfs/dbraw/zinc/79/90/53/553799053.db2.gz XTDDDWPZYVZRPI-UHFFFAOYSA-N 2 2 634.824 6.781 50 0 KKAALP CCC[N@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)Cc1ccccc1C(F)(F)F ZINC000034835947 554020437 /nfs/dbraw/zinc/02/04/37/554020437.db2.gz JJFIYQFWHRTUSA-UHFFFAOYSA-N 2 2 503.588 5.503 50 0 KKAALP CCC[N@@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)Cc1ccccc1C(F)(F)F ZINC000034835947 554020442 /nfs/dbraw/zinc/02/04/42/554020442.db2.gz JJFIYQFWHRTUSA-UHFFFAOYSA-N 2 2 503.588 5.503 50 0 KKAALP CC[NH+]1Cc2c(C)sc(C)c2C[NH+](CC)Cc2c(C)sc(C)c2C[NH+](CC)Cc2c(C)sc(C)c2C1 ZINC000035325339 554043362 /nfs/dbraw/zinc/04/33/62/554043362.db2.gz ZKPDIBYAAAGJGA-UHFFFAOYSA-N 3 2 543.912 8.101 50 0 KKAALP Clc1ccc2c(NCCCN3CC[NH+](CCCCCCC[NH+]4CCN(CCCNc5cc[nH+]c6cc(Cl)ccc56)CC4)CC3)cc[nH+]c2c1 ZINC000098044602 554129235 /nfs/dbraw/zinc/12/92/35/554129235.db2.gz WKPWOQTZMQPRHT-UHFFFAOYSA-N 4 2 705.823 7.580 50 0 KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[NH+](C)CC4)cc1OC ZINC000059364557 554392974 /nfs/dbraw/zinc/39/29/74/554392974.db2.gz ZCTJIMXXSXQXRI-IHLOFXLRSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[NH+](C)CC4)cc1OC ZINC000059364557 554392976 /nfs/dbraw/zinc/39/29/76/554392976.db2.gz ZCTJIMXXSXQXRI-IHLOFXLRSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@@H+](C)CC4)cc1OC ZINC000059364557 554392982 /nfs/dbraw/zinc/39/29/82/554392982.db2.gz ZCTJIMXXSXQXRI-IHLOFXLRSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@H+](C)CC4)cc1OC ZINC000059364557 554392979 /nfs/dbraw/zinc/39/29/79/554392979.db2.gz ZCTJIMXXSXQXRI-IHLOFXLRSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP Cc1cc(C2(c3cc(C)c(NC(=O)C[NH+]4CCCCC4)c(C)c3)CCCCC2)cc(C)c1NC(=O)C[NH+]1CCCCC1 ZINC000059829331 554432448 /nfs/dbraw/zinc/43/24/48/554432448.db2.gz HFEQJQBAZSOYLR-UHFFFAOYSA-N 2 2 572.838 7.019 50 0 KKAALP CN(C(=O)CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CCCCC1 ZINC000101864917 554844901 /nfs/dbraw/zinc/84/49/01/554844901.db2.gz PURKDPIBLHDKOM-SETSBSEESA-N 2 2 571.732 5.684 50 0 KKAALP CN(C(=O)CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CCCCC1 ZINC000101864917 554844902 /nfs/dbraw/zinc/84/49/02/554844902.db2.gz PURKDPIBLHDKOM-SETSBSEESA-N 2 2 571.732 5.684 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC2CCCCC2)CC1 ZINC000102477664 554937047 /nfs/dbraw/zinc/93/70/47/554937047.db2.gz DCVMXIWTODDQST-MFMCTBQISA-N 2 2 567.218 5.838 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC2CCCCC2)CC1 ZINC000102477664 554937051 /nfs/dbraw/zinc/93/70/51/554937051.db2.gz DCVMXIWTODDQST-MFMCTBQISA-N 2 2 567.218 5.838 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000104796763 571386254 /nfs/dbraw/zinc/38/62/54/571386254.db2.gz GWOYUVWVYNXRCY-UHFFFAOYSA-N 2 2 568.831 6.956 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000104796763 571386256 /nfs/dbraw/zinc/38/62/56/571386256.db2.gz GWOYUVWVYNXRCY-UHFFFAOYSA-N 2 2 568.831 6.956 50 0 KKAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299784112 572136165 /nfs/dbraw/zinc/13/61/65/572136165.db2.gz WJYBFZFQILXRFD-UHFFFAOYSA-N 2 2 598.691 5.271 50 0 KKAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299784112 572136170 /nfs/dbraw/zinc/13/61/70/572136170.db2.gz WJYBFZFQILXRFD-UHFFFAOYSA-N 2 2 598.691 5.271 50 0 KKAALP O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247868454 572247122 /nfs/dbraw/zinc/24/71/22/572247122.db2.gz PQONJYSJRPEZPJ-UHFFFAOYSA-N 2 2 572.551 5.344 50 0 KKAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000102597379 1069860583 /nfs/dbraw/zinc/86/05/83/1069860583.db2.gz JZSGRUQDTSBXMS-UHFFFAOYSA-N 2 2 543.689 5.099 50 0 KKAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000102597379 1069860606 /nfs/dbraw/zinc/86/06/06/1069860606.db2.gz JZSGRUQDTSBXMS-UHFFFAOYSA-N 2 2 543.689 5.099 50 0 KKAALP C[N@@H+]1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705214 1069863489 /nfs/dbraw/zinc/86/34/89/1069863489.db2.gz CLVQQVIPTHHZFP-HSZRJFAPSA-N 2 2 544.099 5.703 50 0 KKAALP C[N@H+]1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705214 1069863516 /nfs/dbraw/zinc/86/35/16/1069863516.db2.gz CLVQQVIPTHHZFP-HSZRJFAPSA-N 2 2 544.099 5.703 50 0 KKAALP C[NH+]1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[N@H+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705214 1069863545 /nfs/dbraw/zinc/86/35/45/1069863545.db2.gz CLVQQVIPTHHZFP-HSZRJFAPSA-N 2 2 544.099 5.703 50 0 KKAALP C[NH+]1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[N@@H+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705214 1069863575 /nfs/dbraw/zinc/86/35/75/1069863575.db2.gz CLVQQVIPTHHZFP-HSZRJFAPSA-N 2 2 544.099 5.703 50 0 KKAALP CCOc1ccccc1C[N@@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)OC)C1 ZINC000012190829 553353577 /nfs/dbraw/zinc/35/35/77/553353577.db2.gz CSLREHJRPYXZKU-BKMJKUGQSA-N 2 2 533.635 5.070 50 0 KKAALP CCOc1ccccc1C[N@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)OC)C1 ZINC000012190829 553353579 /nfs/dbraw/zinc/35/35/79/553353579.db2.gz CSLREHJRPYXZKU-BKMJKUGQSA-N 2 2 533.635 5.070 50 0 KKAALP C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000014973235 553522933 /nfs/dbraw/zinc/52/29/33/553522933.db2.gz VQDNAGMATKKGOW-DEOSSOPVSA-N 2 2 532.754 5.859 50 0 KKAALP C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000014973235 553522935 /nfs/dbraw/zinc/52/29/35/553522935.db2.gz VQDNAGMATKKGOW-DEOSSOPVSA-N 2 2 532.754 5.859 50 0 KKAALP Cc1cc(C(C)(C)c2cc(C)c(NC(=O)C[NH+]3CCCCC3)c(C)c2)cc(C)c1NC(=O)C[NH+]1CCCCC1 ZINC000016676134 553571688 /nfs/dbraw/zinc/57/16/88/553571688.db2.gz OOBIYIDCPLELEN-UHFFFAOYSA-N 2 2 532.773 6.095 50 0 KKAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c1 ZINC000021162624 553708675 /nfs/dbraw/zinc/70/86/75/553708675.db2.gz PEZXFVLDOHYLEF-UHFFFAOYSA-N 2 2 501.719 5.300 50 0 KKAALP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021162953 553708914 /nfs/dbraw/zinc/70/89/14/553708914.db2.gz VFNCNNXEBYUUKP-HHHXNRCGSA-N 2 2 501.719 5.380 50 0 KKAALP CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021162953 553708916 /nfs/dbraw/zinc/70/89/16/553708916.db2.gz VFNCNNXEBYUUKP-HHHXNRCGSA-N 2 2 501.719 5.380 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)CC1 ZINC000021163058 553709136 /nfs/dbraw/zinc/70/91/36/553709136.db2.gz UGIDXKZGWWFRHR-JWQCQUIFSA-N 2 2 501.719 5.379 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000021163044 553709265 /nfs/dbraw/zinc/70/92/65/553709265.db2.gz MYFZSIHIDRFXCK-PSWAGMNNSA-N 2 2 501.719 5.094 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000021163044 553709267 /nfs/dbraw/zinc/70/92/67/553709267.db2.gz MYFZSIHIDRFXCK-PSWAGMNNSA-N 2 2 501.719 5.094 50 0 KKAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cn4ccccc4n3)CC2)cc1 ZINC000102589651 554973766 /nfs/dbraw/zinc/97/37/66/554973766.db2.gz JUZPNJOPXNGIET-UHFFFAOYSA-N 2 2 539.705 5.018 50 0 KKAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cn4ccccc4n3)CC2)cc1 ZINC000102589651 554973769 /nfs/dbraw/zinc/97/37/69/554973769.db2.gz JUZPNJOPXNGIET-UHFFFAOYSA-N 2 2 539.705 5.018 50 0 KKAALP CCOc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OCC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000102641894 554990773 /nfs/dbraw/zinc/99/07/73/554990773.db2.gz NEWHSSOZKBYZPX-NSOVKSMOSA-N 2 2 552.800 7.119 50 0 KKAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(Oc3ccccc3)c2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102714121 555017930 /nfs/dbraw/zinc/01/79/30/555017930.db2.gz YEVBJGINDSMMEK-FREGXXQWSA-N 2 2 544.692 5.698 50 0 KKAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(Oc3ccccc3)c2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102714121 555017934 /nfs/dbraw/zinc/01/79/34/555017934.db2.gz YEVBJGINDSMMEK-FREGXXQWSA-N 2 2 544.692 5.698 50 0 KKAALP COC(=O)CC[C@H]1C[NH+](Cc2cccc(Oc3ccccc3)c2)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102714121 555017936 /nfs/dbraw/zinc/01/79/36/555017936.db2.gz YEVBJGINDSMMEK-FREGXXQWSA-N 2 2 544.692 5.698 50 0 KKAALP COC(=O)CC[C@H]1C[NH+](Cc2cccc(Oc3ccccc3)c2)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102714121 555017940 /nfs/dbraw/zinc/01/79/40/555017940.db2.gz YEVBJGINDSMMEK-FREGXXQWSA-N 2 2 544.692 5.698 50 0 KKAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247846343 572246048 /nfs/dbraw/zinc/24/60/48/572246048.db2.gz HGLZNIXDIKSBFG-PMERELPUSA-N 2 2 648.649 6.934 50 0 KKAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247846343 572246050 /nfs/dbraw/zinc/24/60/50/572246050.db2.gz HGLZNIXDIKSBFG-PMERELPUSA-N 2 2 648.649 6.934 50 0 KKAALP O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247885149 572248436 /nfs/dbraw/zinc/24/84/36/572248436.db2.gz WSDRBUXPBDCNAG-UHFFFAOYSA-N 2 2 648.649 6.934 50 0 KKAALP CC(C)n1c(C[NH+]2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)nc2ccccc21 ZINC000247965439 572251184 /nfs/dbraw/zinc/25/11/84/572251184.db2.gz BLWUSGQQCOPQFB-UHFFFAOYSA-N 2 2 535.736 5.763 50 0 KKAALP Cc1cccc(C[NH+]2CCC(CNC(=O)CCC(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)CC2)c1 ZINC000009776889 553306324 /nfs/dbraw/zinc/30/63/24/553306324.db2.gz AXIMBYTZZMYMDI-UHFFFAOYSA-N 2 2 541.740 5.589 50 0 KKAALP Clc1ccc2c(c1)[nH+]ccc2N1CCN(CCC[NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)CC1 ZINC000026251015 553818212 /nfs/dbraw/zinc/81/82/12/553818212.db2.gz UCRHFBCYFMIWHC-UHFFFAOYSA-N 3 2 535.523 5.424 50 0 world KKAALP Cc1ccccc1NC(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101891062 554846499 /nfs/dbraw/zinc/84/64/99/554846499.db2.gz KTSPRCKTMNAAHN-FREGXXQWSA-N 2 2 565.684 5.840 50 0 KKAALP Cc1ccccc1NC(=O)CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101891062 554846501 /nfs/dbraw/zinc/84/65/01/554846501.db2.gz KTSPRCKTMNAAHN-FREGXXQWSA-N 2 2 565.684 5.840 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 ZINC000102309479 554909706 /nfs/dbraw/zinc/90/97/06/554909706.db2.gz GIHPBXQNSGSWCK-MFMCTBQISA-N 2 2 526.725 5.435 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 ZINC000102309479 554909707 /nfs/dbraw/zinc/90/97/07/554909707.db2.gz GIHPBXQNSGSWCK-MFMCTBQISA-N 2 2 526.725 5.435 50 0 KKAALP c1ccc2c(c1)N=C(N1CC[NH+](CCOCCOCC[NH+]3CCN(C4=Nc5ccccc5Sc5ccccc54)CC3)CC1)c1ccccc1S2 ZINC000150342005 571458415 /nfs/dbraw/zinc/45/84/15/571458415.db2.gz YBVWRXGWAIZGDD-UHFFFAOYSA-N 2 2 704.966 6.741 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NCc2ccc(C(F)(F)F)cc2)CC1 ZINC000299756378 572134662 /nfs/dbraw/zinc/13/46/62/572134662.db2.gz HEYCSPJMECKBOS-LMSSTIIKSA-N 2 2 595.710 5.218 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NCc2ccc(C(F)(F)F)cc2)CC1 ZINC000299756378 572134666 /nfs/dbraw/zinc/13/46/66/572134666.db2.gz HEYCSPJMECKBOS-LMSSTIIKSA-N 2 2 595.710 5.218 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccccc2Cl)CC1 ZINC000299759611 572134884 /nfs/dbraw/zinc/13/48/84/572134884.db2.gz NLPJWDAPDLOKGC-MFMCTBQISA-N 2 2 561.170 5.458 50 0 KKAALP O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247849120 572246217 /nfs/dbraw/zinc/24/62/17/572246217.db2.gz HYZCCWVRTTUGKL-UHFFFAOYSA-N 2 2 572.551 5.344 50 0 KKAALP CC(C)n1c(C[N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247984804 572251453 /nfs/dbraw/zinc/25/14/53/572251453.db2.gz ILDHHERDDRHVCO-GDLZYMKVSA-N 2 2 535.736 5.763 50 0 KKAALP CC(C)n1c(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247984804 572251455 /nfs/dbraw/zinc/25/14/55/572251455.db2.gz ILDHHERDDRHVCO-GDLZYMKVSA-N 2 2 535.736 5.763 50 0 KKAALP COc1ccccc1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)Cc3cccc4ccccc43)c2)CC1 ZINC000011783287 1071231580 /nfs/dbraw/zinc/23/15/80/1071231580.db2.gz FWCZNRFEUSRUHH-UHFFFAOYSA-N 2 2 523.677 5.317 50 0 KKAALP COc1ccccc1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)Cc3cccc4ccccc43)c2)CC1 ZINC000011783287 1071231589 /nfs/dbraw/zinc/23/15/89/1071231589.db2.gz FWCZNRFEUSRUHH-UHFFFAOYSA-N 2 2 523.677 5.317 50 0 KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[NH+](C)CC4)cc1OC ZINC000004098256 552436473 /nfs/dbraw/zinc/43/64/73/552436473.db2.gz ZCTJIMXXSXQXRI-KYJUHHDHSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[NH+](C)CC4)cc1OC ZINC000004098256 552436476 /nfs/dbraw/zinc/43/64/76/552436476.db2.gz ZCTJIMXXSXQXRI-KYJUHHDHSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@H+](C)CC4)cc1OC ZINC000004098256 552436478 /nfs/dbraw/zinc/43/64/78/552436478.db2.gz ZCTJIMXXSXQXRI-KYJUHHDHSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@@H+](C)CC4)cc1OC ZINC000004098256 552436481 /nfs/dbraw/zinc/43/64/81/552436481.db2.gz ZCTJIMXXSXQXRI-KYJUHHDHSA-N 2 2 696.841 7.063 50 0 biogenic,in-vitro KKAALP Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000004788055 552482588 /nfs/dbraw/zinc/48/25/88/552482588.db2.gz JBYFYWZKBBYUFY-UHFFFAOYSA-N 2 2 591.200 5.480 50 0 KKAALP CC[N@H+](CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1)c1cccc(C)c1 ZINC000009693914 553299294 /nfs/dbraw/zinc/29/92/94/553299294.db2.gz UWBFYMYWGWYBCZ-UHFFFAOYSA-N 2 2 509.094 5.857 50 0 KKAALP CC[N@@H+](CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1)c1cccc(C)c1 ZINC000009693914 553299295 /nfs/dbraw/zinc/29/92/95/553299295.db2.gz UWBFYMYWGWYBCZ-UHFFFAOYSA-N 2 2 509.094 5.857 50 0 KKAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000011814514 553343528 /nfs/dbraw/zinc/34/35/28/553343528.db2.gz HSWPBJYYZORMMI-UHFFFAOYSA-N 2 2 505.709 5.432 50 0 KKAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000011814514 553343531 /nfs/dbraw/zinc/34/35/31/553343531.db2.gz HSWPBJYYZORMMI-UHFFFAOYSA-N 2 2 505.709 5.432 50 0 KKAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1 ZINC000012191590 553353606 /nfs/dbraw/zinc/35/36/06/553353606.db2.gz NETWJYZJFALTNH-AREMUKBSSA-N 2 2 535.754 5.262 50 0 KKAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1 ZINC000012191590 553353607 /nfs/dbraw/zinc/35/36/07/553353607.db2.gz NETWJYZJFALTNH-AREMUKBSSA-N 2 2 535.754 5.262 50 0 KKAALP Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020138699 553594423 /nfs/dbraw/zinc/59/44/23/553594423.db2.gz ZTCKQQLMVUILFT-PSWAGMNNSA-N 2 2 527.713 5.089 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc1C[C@@H]3[NH+](C)CC2 ZINC000079228534 553672576 /nfs/dbraw/zinc/67/25/76/553672576.db2.gz DRACRVAKPKYPSB-WDYNHAJCSA-N 2 2 682.814 6.760 50 0 biogenic KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc1C[C@@H]3[NH+](C)CC2 ZINC000079228534 553672579 /nfs/dbraw/zinc/67/25/79/553672579.db2.gz DRACRVAKPKYPSB-WDYNHAJCSA-N 2 2 682.814 6.760 50 0 biogenic KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@@H]3[N@H+](C)CC2 ZINC000079228534 553672581 /nfs/dbraw/zinc/67/25/81/553672581.db2.gz DRACRVAKPKYPSB-WDYNHAJCSA-N 2 2 682.814 6.760 50 0 biogenic KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@@H]3[N@@H+](C)CC2 ZINC000079228534 553672583 /nfs/dbraw/zinc/67/25/83/553672583.db2.gz DRACRVAKPKYPSB-WDYNHAJCSA-N 2 2 682.814 6.760 50 0 biogenic KKAALP CC(C)(c1cc(Br)c(OC[C@@H](O)C[NH+]2CCOCC2)c(Br)c1)c1cc(Br)c(OC[C@@H](O)C[NH+]2CCOCC2)c(Br)c1 ZINC000095544568 553703383 /nfs/dbraw/zinc/70/33/83/553703383.db2.gz INRRBCBUMMJGOS-VXKWHMMOSA-N 2 2 830.247 5.206 50 0 KKAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)CC2)c1 ZINC000021162577 553708610 /nfs/dbraw/zinc/70/86/10/553708610.db2.gz DLCTVRBZFJIDKH-VWLOTQADSA-N 2 2 501.719 5.299 50 0 KKAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)CC2)c1 ZINC000021162577 553708612 /nfs/dbraw/zinc/70/86/12/553708612.db2.gz DLCTVRBZFJIDKH-VWLOTQADSA-N 2 2 501.719 5.299 50 0 KKAALP Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000021162742 553708922 /nfs/dbraw/zinc/70/89/22/553708922.db2.gz LBYBNOZRJFENIA-UHFFFAOYSA-N 2 2 521.709 5.390 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC[NH+](CC(C)C)CC(C)C)CC1 ZINC000021163026 553709141 /nfs/dbraw/zinc/70/91/41/553709141.db2.gz KCYMPOIAGLKPNB-UHFFFAOYSA-N 2 2 503.735 5.340 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000034771828 554003788 /nfs/dbraw/zinc/00/37/88/554003788.db2.gz RBFCUIIJJHCWKV-UHFFFAOYSA-N 2 2 530.713 5.798 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000034771828 554003791 /nfs/dbraw/zinc/00/37/91/554003791.db2.gz RBFCUIIJJHCWKV-UHFFFAOYSA-N 2 2 530.713 5.798 50 0 KKAALP COc1ccc2cc3cc(C(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)sc3nc2c1Cl ZINC000065330821 554526335 /nfs/dbraw/zinc/52/63/35/554526335.db2.gz LVNGOHRPXDGDCC-UHFFFAOYSA-N 2 2 501.096 5.182 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)N(C)Cc2ccsc2)CC1 ZINC000101757987 554836265 /nfs/dbraw/zinc/83/62/65/554836265.db2.gz SNALUWNOVLQQAQ-LMSSTIIKSA-N 2 2 581.226 5.862 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)N(C)Cc2ccsc2)CC1 ZINC000101757987 554836268 /nfs/dbraw/zinc/83/62/68/554836268.db2.gz SNALUWNOVLQQAQ-LMSSTIIKSA-N 2 2 581.226 5.862 50 0 KKAALP O=C([C@@H]1C[C@H](Sc2ccccn2)C[N@H+]1C/C(Cl)=C/c1ccccc1)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000102413327 554924028 /nfs/dbraw/zinc/92/40/28/554924028.db2.gz GOTJCWCVDFIFPU-TWCJHMAHSA-N 2 2 577.238 5.865 50 0 KKAALP O=C([C@@H]1C[C@H](Sc2ccccn2)C[N@@H+]1C/C(Cl)=C/c1ccccc1)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000102413327 554924032 /nfs/dbraw/zinc/92/40/32/554924032.db2.gz GOTJCWCVDFIFPU-TWCJHMAHSA-N 2 2 577.238 5.865 50 0 KKAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OCc3ccccc3)cc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102593320 554974750 /nfs/dbraw/zinc/97/47/50/554974750.db2.gz LIQQZQZDJAVWIJ-QCENPCRXSA-N 2 2 558.719 5.485 50 0 KKAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OCc3ccccc3)cc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102593320 554974753 /nfs/dbraw/zinc/97/47/53/554974753.db2.gz LIQQZQZDJAVWIJ-QCENPCRXSA-N 2 2 558.719 5.485 50 0 KKAALP COC(=O)CC[C@H]1C[NH+](Cc2ccc(OCc3ccccc3)cc2)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102593320 554974754 /nfs/dbraw/zinc/97/47/54/554974754.db2.gz LIQQZQZDJAVWIJ-QCENPCRXSA-N 2 2 558.719 5.485 50 0 KKAALP COC(=O)CC[C@H]1C[NH+](Cc2ccc(OCc3ccccc3)cc2)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000102593320 554974756 /nfs/dbraw/zinc/97/47/56/554974756.db2.gz LIQQZQZDJAVWIJ-QCENPCRXSA-N 2 2 558.719 5.485 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)CC1 ZINC000102618504 554985515 /nfs/dbraw/zinc/98/55/15/554985515.db2.gz YXZDDCHXXFNTIS-UZNNEEJFSA-N 2 2 596.791 5.943 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)CC1 ZINC000102618504 554985517 /nfs/dbraw/zinc/98/55/17/554985517.db2.gz YXZDDCHXXFNTIS-UZNNEEJFSA-N 2 2 596.791 5.943 50 0 KKAALP C[NH+](C)CCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000103269518 555348710 /nfs/dbraw/zinc/34/87/10/555348710.db2.gz XTQKWOPCFCPFOP-UHFFFAOYSA-N 2 2 537.664 5.485 50 0 KKAALP C[NH+](C)CCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000103269518 555348716 /nfs/dbraw/zinc/34/87/16/555348716.db2.gz XTQKWOPCFCPFOP-UHFFFAOYSA-N 2 2 537.664 5.485 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000103296934 555354826 /nfs/dbraw/zinc/35/48/26/555354826.db2.gz JKPLHCTZYYFNOU-UHFFFAOYSA-N 2 2 570.778 6.722 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000103296934 555354829 /nfs/dbraw/zinc/35/48/29/555354829.db2.gz JKPLHCTZYYFNOU-UHFFFAOYSA-N 2 2 570.778 6.722 50 0 KKAALP C[NH+]1CCN(C[C@H](O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OC[C@@H](O)CN4CC[NH+](C)CC4)c(Br)c3)cc2Br)CC1 ZINC000150477112 562843467 /nfs/dbraw/zinc/84/34/67/562843467.db2.gz ZRCYESYLJMBTMQ-ZEQRLZLVSA-N 2 2 856.333 5.037 50 0 KKAALP O=C(CSC(=S)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Oc2ccc(NC(=O)CSC(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000150427040 571491412 /nfs/dbraw/zinc/49/14/12/571491412.db2.gz ZLDFXUCCUYGUEI-UHFFFAOYSA-N 2 2 785.099 7.028 50 0 KKAALP CCCC[NH+](CCCC)CCC[NH2+]Cc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000261492502 572111022 /nfs/dbraw/zinc/11/10/22/572111022.db2.gz YMRDWPMAZXDYDF-UHFFFAOYSA-N 2 2 502.534 6.682 50 0 KKAALP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2c(c1)CCC2 ZINC000299771504 572135424 /nfs/dbraw/zinc/13/54/24/572135424.db2.gz PPCXZPQLVLVUOL-GMCHKSTQSA-N 2 2 591.722 6.021 50 0 KKAALP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2c(c1)CCC2 ZINC000299771504 572135427 /nfs/dbraw/zinc/13/54/27/572135427.db2.gz PPCXZPQLVLVUOL-GMCHKSTQSA-N 2 2 591.722 6.021 50 0 KKAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247846350 572246100 /nfs/dbraw/zinc/24/61/00/572246100.db2.gz HGLZNIXDIKSBFG-SSEXGKCCSA-N 2 2 648.649 6.934 50 0 KKAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247846350 572246103 /nfs/dbraw/zinc/24/61/03/572246103.db2.gz HGLZNIXDIKSBFG-SSEXGKCCSA-N 2 2 648.649 6.934 50 0 KKAALP COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)C3)nc3ccccc32)cc1 ZINC000247894701 572248765 /nfs/dbraw/zinc/24/87/65/572248765.db2.gz OCURNWWJNVRTRC-XIFFEERXSA-N 2 2 613.806 6.239 50 0 KKAALP COc1ccc(Cn2c(C[N@H+]3CCC[C@H](C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)C3)nc3ccccc32)cc1 ZINC000247894701 572248766 /nfs/dbraw/zinc/24/87/66/572248766.db2.gz OCURNWWJNVRTRC-XIFFEERXSA-N 2 2 613.806 6.239 50 0 KKAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[NH+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[N@H+]1Cc1ccccc1 ZINC000253604368 572300791 /nfs/dbraw/zinc/30/07/91/572300791.db2.gz UENGATVDXBEDDZ-UWPQIUOOSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[NH+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[N@@H+]1Cc1ccccc1 ZINC000253604368 572300792 /nfs/dbraw/zinc/30/07/92/572300792.db2.gz UENGATVDXBEDDZ-UWPQIUOOSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[NH+]1Cc1ccccc1 ZINC000253604368 572300793 /nfs/dbraw/zinc/30/07/93/572300793.db2.gz UENGATVDXBEDDZ-UWPQIUOOSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[NH+]1Cc1ccccc1 ZINC000253604368 572300794 /nfs/dbraw/zinc/30/07/94/572300794.db2.gz UENGATVDXBEDDZ-UWPQIUOOSA-N 2 2 570.181 6.071 50 0 KKAALP C[N@@H+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705210 1069863825 /nfs/dbraw/zinc/86/38/25/1069863825.db2.gz CLVQQVIPTHHZFP-QHCPKHFHSA-N 2 2 544.099 5.703 50 0 KKAALP C[N@H+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705210 1069863847 /nfs/dbraw/zinc/86/38/47/1069863847.db2.gz CLVQQVIPTHHZFP-QHCPKHFHSA-N 2 2 544.099 5.703 50 0 KKAALP C[NH+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[N@H+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705210 1069863869 /nfs/dbraw/zinc/86/38/69/1069863869.db2.gz CLVQQVIPTHHZFP-QHCPKHFHSA-N 2 2 544.099 5.703 50 0 KKAALP C[NH+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[N@@H+](Cc2cccn2-c2ncccn2)C3)C1 ZINC000102705210 1069863900 /nfs/dbraw/zinc/86/39/00/1069863900.db2.gz CLVQQVIPTHHZFP-QHCPKHFHSA-N 2 2 544.099 5.703 50 0 KKAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1)Cc1cccc2ccccc21 ZINC000014888252 1072893118 /nfs/dbraw/zinc/89/31/18/1072893118.db2.gz BVYILCIEPYEEEJ-UHFFFAOYSA-N 2 2 511.641 5.448 50 0 KKAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1)Cc1cccc2ccccc21 ZINC000014888252 1072893126 /nfs/dbraw/zinc/89/31/26/1072893126.db2.gz BVYILCIEPYEEEJ-UHFFFAOYSA-N 2 2 511.641 5.448 50 0 KKAALP CCOc1ccc(C[N@@H+]2CC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H](CCC(=O)OC)C2)cc1 ZINC000012211739 553354309 /nfs/dbraw/zinc/35/43/09/553354309.db2.gz KHYANIWVWNCNBY-WNCULLNHSA-N 2 2 533.635 5.070 50 0 KKAALP CCOc1ccc(C[N@H+]2CC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H](CCC(=O)OC)C2)cc1 ZINC000012211739 553354312 /nfs/dbraw/zinc/35/43/12/553354312.db2.gz KHYANIWVWNCNBY-WNCULLNHSA-N 2 2 533.635 5.070 50 0 KKAALP C[C@@H](O)C[NH+]1CCC(C[NH+](Cc2coc(-c3ccc(F)cc3)n2)Cc2coc(-c3ccc(F)cc3)n2)CC1 ZINC000069926643 553593616 /nfs/dbraw/zinc/59/36/16/553593616.db2.gz ARUWXZIZWBPGST-HXUWFJFHSA-N 2 2 522.596 5.370 50 0 KKAALP C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162389 553708622 /nfs/dbraw/zinc/70/86/22/553708622.db2.gz KSSDXBHYCAEREA-DHIUTWEWSA-N 2 2 505.682 5.209 50 0 KKAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2 ZINC000033357170 553947132 /nfs/dbraw/zinc/94/71/32/553947132.db2.gz GEZMLSAFIYHVGC-UHFFFAOYSA-N 2 2 559.151 5.188 50 0 KKAALP Clc1ccc2c(NCCCN3CC[NH+](CCCCCC[NH+]4CCN(CCCNc5cc[nH+]c6cc(Cl)ccc56)CC4)CC3)cc[nH+]c2c1 ZINC000098044501 554128794 /nfs/dbraw/zinc/12/87/94/554128794.db2.gz LOADSDCEBDSZGD-UHFFFAOYSA-N 4 2 691.796 7.190 50 0 KKAALP CCCCc1[nH+]c(-c2ccc(OCCC[NH+](CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000038336973 554274606 /nfs/dbraw/zinc/27/46/06/554274606.db2.gz KJNNWYBAOPXVJY-UHFFFAOYSA-N 2 2 532.128 8.438 50 0 investigational KKAALP Cc1cc(-c2ccc(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(C[NH+]3CCOCC3)c2)c2ccccc2n1 ZINC000101984583 554863909 /nfs/dbraw/zinc/86/39/09/554863909.db2.gz KMBNRWCXFNEWDZ-UHFFFAOYSA-N 2 2 564.730 5.202 50 0 KKAALP O=C([C@@H]1C[C@H](Sc2ccccn2)C[N@@H+]1Cc1cccc(Cl)c1)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000102447907 554930799 /nfs/dbraw/zinc/93/07/99/554930799.db2.gz LMIASSKUWJOEOH-XICOSQGGSA-N 2 2 551.200 5.439 50 0 KKAALP COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102698601 555012116 /nfs/dbraw/zinc/01/21/16/555012116.db2.gz DYGUZRRHWFGNAH-FREGXXQWSA-N 2 2 530.688 5.266 50 0 KKAALP COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102698601 555012118 /nfs/dbraw/zinc/01/21/18/555012118.db2.gz DYGUZRRHWFGNAH-FREGXXQWSA-N 2 2 530.688 5.266 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103432143 555413791 /nfs/dbraw/zinc/41/37/91/555413791.db2.gz OJXBYYLOLJBPFB-UHFFFAOYSA-N 2 2 587.233 7.237 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103432143 555413793 /nfs/dbraw/zinc/41/37/93/555413793.db2.gz OJXBYYLOLJBPFB-UHFFFAOYSA-N 2 2 587.233 7.237 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000150509998 571519771 /nfs/dbraw/zinc/51/97/71/571519771.db2.gz NMBDYEBRYJRTGW-UHFFFAOYSA-N 2 2 644.885 7.724 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(OCc4ccccc4)cc3)n2)CC1 ZINC000150509998 571519774 /nfs/dbraw/zinc/51/97/74/571519774.db2.gz NMBDYEBRYJRTGW-UHFFFAOYSA-N 2 2 644.885 7.724 50 0 KKAALP O=C(CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCCCCCC1 ZINC000299794395 572136963 /nfs/dbraw/zinc/13/69/63/572136963.db2.gz KEFJGPVIAZJZDF-BHDXBOSCSA-N 2 2 546.775 5.379 50 0 KKAALP O=C(CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCCCCCC1 ZINC000299794395 572136966 /nfs/dbraw/zinc/13/69/66/572136966.db2.gz KEFJGPVIAZJZDF-BHDXBOSCSA-N 2 2 546.775 5.379 50 0 KKAALP O=C(C1CCCCC1)N(c1ccc(C(F)(F)F)cn1)C1CC[NH+](C2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000245180689 572201345 /nfs/dbraw/zinc/20/13/45/572201345.db2.gz ZGVKECDXEHYLJZ-UHFFFAOYSA-N 2 2 534.692 6.204 50 0 KKAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247893603 572248641 /nfs/dbraw/zinc/24/86/41/572248641.db2.gz ZCMYVMHDUVYSCO-YTTGMZPUSA-N 2 2 618.225 6.884 50 0 KKAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247893603 572248644 /nfs/dbraw/zinc/24/86/44/572248644.db2.gz ZCMYVMHDUVYSCO-YTTGMZPUSA-N 2 2 618.225 6.884 50 0 KKAALP Cc1noc(C)c1C[NH+]1CCC([NH+]2CCC(N(C(=O)C3CCCCC3)c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000252485309 572261621 /nfs/dbraw/zinc/26/16/21/572261621.db2.gz GQWCOUPTKWJUSA-UHFFFAOYSA-N 2 2 547.666 5.748 50 0 KKAALP O=C(Cc1ccccc1)N1CC[NH+](CCOc2cccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)c2)CC1 ZINC000019229323 1072897513 /nfs/dbraw/zinc/89/75/13/1072897513.db2.gz POWFOSYCNMXXOZ-UHFFFAOYSA-N 2 2 521.705 5.013 50 0 KKAALP Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000003437937 552386808 /nfs/dbraw/zinc/38/68/08/552386808.db2.gz FJZHGDHTWMAUJR-UHFFFAOYSA-N 2 2 505.666 5.106 50 0 KKAALP Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000003437937 552386811 /nfs/dbraw/zinc/38/68/11/552386811.db2.gz FJZHGDHTWMAUJR-UHFFFAOYSA-N 2 2 505.666 5.106 50 0 KKAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012246904 553354948 /nfs/dbraw/zinc/35/49/48/553354948.db2.gz WCPJLYYEQLYPGS-UHFFFAOYSA-N 2 2 529.084 5.357 50 0 KKAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012246904 553354950 /nfs/dbraw/zinc/35/49/50/553354950.db2.gz WCPJLYYEQLYPGS-UHFFFAOYSA-N 2 2 529.084 5.357 50 0 KKAALP Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020138706 553594340 /nfs/dbraw/zinc/59/43/40/553594340.db2.gz ZTCKQQLMVUILFT-ZEQRLZLVSA-N 2 2 527.713 5.089 50 0 KKAALP CCOc1ccc(-c2cc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)c3ccccc3n2)cc1 ZINC000020682295 553688200 /nfs/dbraw/zinc/68/82/00/553688200.db2.gz BABPVNXIMIVLCI-UHFFFAOYSA-N 2 2 500.687 5.371 50 0 KKAALP O=C(C[NH+]1CCCCC1)Nc1ccc2c(c1)C(c1ccccc1)=Nc1ccc(NC(=O)C[NH+]3CCCCC3)cc1C(c1ccccc1)=N2 ZINC000095696118 553708466 /nfs/dbraw/zinc/70/84/66/553708466.db2.gz PQIMYWBIGWAWPQ-UHFFFAOYSA-N 2 2 638.816 7.187 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@@H+](C)C2CCCCC2)CC1 ZINC000021163030 553709278 /nfs/dbraw/zinc/70/92/78/553709278.db2.gz KQAAWDDAOSIRBY-UHFFFAOYSA-N 2 2 501.719 5.380 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@H+](C)C2CCCCC2)CC1 ZINC000021163030 553709279 /nfs/dbraw/zinc/70/92/79/553709279.db2.gz KQAAWDDAOSIRBY-UHFFFAOYSA-N 2 2 501.719 5.380 50 0 KKAALP O=C(CCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097948624 553795274 /nfs/dbraw/zinc/79/52/74/553795274.db2.gz GBYBGFGYABGHMQ-UHFFFAOYSA-N 2 2 586.780 5.634 50 0 KKAALP O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CC[NH+](Cc5ccccc5)CC4)ccc3o2)cc1 ZINC000029747579 553848255 /nfs/dbraw/zinc/84/82/55/553848255.db2.gz QLYAUULUXXJJOA-UHFFFAOYSA-N 2 2 657.819 5.007 50 0 KKAALP Clc1ccc2c(NCCN3CC[NH+](CCCCCCC[NH+]4CCN(CCNc5cc[nH+]c6cc(Cl)ccc56)CC4)CC3)cc[nH+]c2c1 ZINC000098044499 554128865 /nfs/dbraw/zinc/12/88/65/554128865.db2.gz ANCOXZQAZPFGAR-UHFFFAOYSA-N 4 2 677.769 6.800 50 0 KKAALP O=C(c1ccccc1-c1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000098044617 554129206 /nfs/dbraw/zinc/12/92/06/554129206.db2.gz BUHLRQTUAPSAHQ-UHFFFAOYSA-N 2 2 558.726 5.270 50 0 KKAALP O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cccc(C(F)(F)F)c2)c1C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000098052705 554176320 /nfs/dbraw/zinc/17/63/20/554176320.db2.gz UIVOZBSCHXCGPS-UHFFFAOYSA-N 2 2 691.636 8.553 50 0 in-vitro KKAALP CSc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccn3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000101754750 554835841 /nfs/dbraw/zinc/83/58/41/554835841.db2.gz JBZRMTWOJYPGPV-QABMSTFYSA-N 2 2 597.751 6.254 50 0 KKAALP CSc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccn3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000101754750 554835842 /nfs/dbraw/zinc/83/58/42/554835842.db2.gz JBZRMTWOJYPGPV-QABMSTFYSA-N 2 2 597.751 6.254 50 0 KKAALP COc1ccc(CNC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102040839 554869607 /nfs/dbraw/zinc/86/96/07/554869607.db2.gz DONJQOYUORNANO-GMCHKSTQSA-N 2 2 594.722 5.823 50 0 KKAALP COc1ccc(CNC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102040839 554869609 /nfs/dbraw/zinc/86/96/09/554869609.db2.gz DONJQOYUORNANO-GMCHKSTQSA-N 2 2 594.722 5.823 50 0 KKAALP COc1cc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 ZINC000102239990 554902555 /nfs/dbraw/zinc/90/25/55/554902555.db2.gz UPSJKMJNANSABA-RBISFHTESA-N 2 2 562.677 5.362 50 0 KKAALP COc1cc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 ZINC000102239990 554902556 /nfs/dbraw/zinc/90/25/56/554902556.db2.gz UPSJKMJNANSABA-RBISFHTESA-N 2 2 562.677 5.362 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1 ZINC000102402786 554920099 /nfs/dbraw/zinc/92/00/99/554920099.db2.gz JXJKVZHWEJWVDU-IGYGKHONSA-N 2 2 546.800 5.717 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1 ZINC000102402786 554920101 /nfs/dbraw/zinc/92/01/01/554920101.db2.gz JXJKVZHWEJWVDU-IGYGKHONSA-N 2 2 546.800 5.717 50 0 KKAALP CC(C)(C)c1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCC[NH+]3CCOCC3)cs2)cc1 ZINC000103080481 555259260 /nfs/dbraw/zinc/25/92/60/555259260.db2.gz PIMHPDUDZLYNLC-UHFFFAOYSA-N 2 2 624.895 7.117 50 0 KKAALP CC(C)(C)c1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCCC[NH+]3CCOCC3)cs2)cc1 ZINC000103080481 555259263 /nfs/dbraw/zinc/25/92/63/555259263.db2.gz PIMHPDUDZLYNLC-UHFFFAOYSA-N 2 2 624.895 7.117 50 0 KKAALP O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)Nc1cc(C(F)(F)F)cc(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c1Cl ZINC000150354412 571462997 /nfs/dbraw/zinc/46/29/97/571462997.db2.gz PYTSNGUQZZTLEI-UHFFFAOYSA-N 2 2 685.190 8.641 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000299800903 572138269 /nfs/dbraw/zinc/13/82/69/572138269.db2.gz WDKKIPBRQIMLKL-QCENPCRXSA-N 2 2 553.751 5.011 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000299800903 572138272 /nfs/dbraw/zinc/13/82/72/572138272.db2.gz WDKKIPBRQIMLKL-QCENPCRXSA-N 2 2 553.751 5.011 50 0 KKAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247869307 572247128 /nfs/dbraw/zinc/24/71/28/572247128.db2.gz QCZVVRHAUQNQQT-PMERELPUSA-N 2 2 587.743 6.310 50 0 KKAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247869307 572247130 /nfs/dbraw/zinc/24/71/30/572247130.db2.gz QCZVVRHAUQNQQT-PMERELPUSA-N 2 2 587.743 6.310 50 0 KKAALP COc1ccc(Cn2c(C[NH+]3CCC(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)CC3)nc3ccccc32)cc1 ZINC000247883758 572248396 /nfs/dbraw/zinc/24/83/96/572248396.db2.gz KDLIESRDXUTRKS-UHFFFAOYSA-N 2 2 613.806 6.239 50 0 KKAALP C[n+]1c(-c2ccccc2)cc(/C=C/C=C2C=C(c3ccccc3)[NH+](C)C(c3ccccc3)=C2)cc1-c1ccccc1 ZINC000685944660 1070945087 /nfs/dbraw/zinc/94/50/87/1070945087.db2.gz ZFVDVBGQBHWXIS-UHFFFAOYSA-N 2 2 529.707 8.812 50 0 KKAALP COc1ccc([C@@H](CNC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)[NH+]2CCCC2)cc1 ZINC000003504461 552390711 /nfs/dbraw/zinc/39/07/11/552390711.db2.gz GGSSFDMKZUJVAA-WJOKGBTCSA-N 2 2 520.677 5.369 50 0 KKAALP COc1ccc([C@@H](CNC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)[NH+]2CCCC2)cc1 ZINC000003504461 552390713 /nfs/dbraw/zinc/39/07/13/552390713.db2.gz GGSSFDMKZUJVAA-WJOKGBTCSA-N 2 2 520.677 5.369 50 0 KKAALP Cc1c(Br)cc2c(c1Br)OCC(C[NH+]1CCCCC1)(C[NH+]1CCCCC1)C2=O ZINC000008926178 553191014 /nfs/dbraw/zinc/19/10/14/553191014.db2.gz OUKLAUASYZRWEQ-UHFFFAOYSA-N 2 2 514.302 5.053 50 0 KKAALP C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000014973230 553522945 /nfs/dbraw/zinc/52/29/45/553522945.db2.gz VQDNAGMATKKGOW-XMMPIXPASA-N 2 2 532.754 5.859 50 0 KKAALP C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000014973230 553522947 /nfs/dbraw/zinc/52/29/47/553522947.db2.gz VQDNAGMATKKGOW-XMMPIXPASA-N 2 2 532.754 5.859 50 0 KKAALP CCCc1[nH+]c2ccccc2c(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1CC ZINC000019805767 553617659 /nfs/dbraw/zinc/61/76/59/553617659.db2.gz WCFJHYXCMVQEPM-UHFFFAOYSA-N 2 2 506.694 6.095 50 0 KKAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc12 ZINC000020105079 553689480 /nfs/dbraw/zinc/68/94/80/553689480.db2.gz BVJZUEBUUSKNDB-UHFFFAOYSA-N 2 2 517.743 5.011 50 0 KKAALP CC(C)(c1cc(Br)c(OC[C@H](O)C[NH+]2CCOCC2)c(Br)c1)c1cc(Br)c(OC[C@H](O)C[NH+]2CCOCC2)c(Br)c1 ZINC000095544566 553703330 /nfs/dbraw/zinc/70/33/30/553703330.db2.gz INRRBCBUMMJGOS-FGZHOGPDSA-N 2 2 830.247 5.206 50 0 KKAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC[N@H+]3CCCC[C@H]3C)CC2)c1 ZINC000021162572 553708739 /nfs/dbraw/zinc/70/87/39/553708739.db2.gz DLCTVRBZFJIDKH-RUZDIDTESA-N 2 2 501.719 5.299 50 0 KKAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)CC2)c1 ZINC000021162572 553708742 /nfs/dbraw/zinc/70/87/42/553708742.db2.gz DLCTVRBZFJIDKH-RUZDIDTESA-N 2 2 501.719 5.299 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)CC1 ZINC000021162972 553708881 /nfs/dbraw/zinc/70/88/81/553708881.db2.gz XBHHJKGQMCNKRO-UHFFFAOYSA-N 2 2 521.709 5.174 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[N@H+]2CCc3ccccc3C2)CC1 ZINC000021162972 553708884 /nfs/dbraw/zinc/70/88/84/553708884.db2.gz XBHHJKGQMCNKRO-UHFFFAOYSA-N 2 2 521.709 5.174 50 0 KKAALP Clc1ccc2c(c1)[nH+]ccc2N1CCN(CC[NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)CC1 ZINC000022789609 553750191 /nfs/dbraw/zinc/75/01/91/553750191.db2.gz PKWRDINGSMLJDU-UHFFFAOYSA-N 3 2 521.496 5.034 50 0 KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[NH+](C)CC4)cc1OC ZINC000059364559 554392816 /nfs/dbraw/zinc/39/28/16/554392816.db2.gz ZCTJIMXXSXQXRI-LOYHVIPDSA-N 2 2 696.841 7.063 50 0 biogenic KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[NH+](C)CC4)cc1OC ZINC000059364559 554392820 /nfs/dbraw/zinc/39/28/20/554392820.db2.gz ZCTJIMXXSXQXRI-LOYHVIPDSA-N 2 2 696.841 7.063 50 0 biogenic KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[N@H+](C)CC4)cc1OC ZINC000059364559 554392823 /nfs/dbraw/zinc/39/28/23/554392823.db2.gz ZCTJIMXXSXQXRI-LOYHVIPDSA-N 2 2 696.841 7.063 50 0 biogenic KKAALP COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[N@@H+](C)CC4)cc1OC ZINC000059364559 554392826 /nfs/dbraw/zinc/39/28/26/554392826.db2.gz ZCTJIMXXSXQXRI-LOYHVIPDSA-N 2 2 696.841 7.063 50 0 biogenic KKAALP Cc1c2c(c(C)c3c1[C@@]1(C)C(c4ccccc4)=C(c4ccccc4)[C@]3(C)[N@@H+]1C)[C@@]1(C)C(c3ccccc3)=C(c3ccccc3)[C@]2(C)[NH+]1C ZINC000100813739 554475510 /nfs/dbraw/zinc/47/55/10/554475510.db2.gz PHFZLVYDJIZOGB-RYSLUOGPSA-N 2 2 624.872 10.304 50 0 KKAALP Cc1c2c(c(C)c3c1[C@@]1(C)C(c4ccccc4)=C(c4ccccc4)[C@]3(C)[N@H+]1C)[C@@]1(C)C(c3ccccc3)=C(c3ccccc3)[C@]2(C)[NH+]1C ZINC000100813739 554475515 /nfs/dbraw/zinc/47/55/15/554475515.db2.gz PHFZLVYDJIZOGB-RYSLUOGPSA-N 2 2 624.872 10.304 50 0 KKAALP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCc2ccccc2C1 ZINC000102595626 554976570 /nfs/dbraw/zinc/97/65/70/554976570.db2.gz APQUVWJJIUQEPZ-BHDXBOSCSA-N 2 2 591.722 5.478 50 0 KKAALP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCc2ccccc2C1 ZINC000102595626 554976573 /nfs/dbraw/zinc/97/65/73/554976573.db2.gz APQUVWJJIUQEPZ-BHDXBOSCSA-N 2 2 591.722 5.478 50 0 KKAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102644991 554991996 /nfs/dbraw/zinc/99/19/96/554991996.db2.gz MNBCDCOZVFKUEG-UHFFFAOYSA-N 2 2 598.691 5.271 50 0 KKAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102644991 554991999 /nfs/dbraw/zinc/99/19/99/554991999.db2.gz MNBCDCOZVFKUEG-UHFFFAOYSA-N 2 2 598.691 5.271 50 0 KKAALP COc1ccc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC ZINC000102709656 555016082 /nfs/dbraw/zinc/01/60/82/555016082.db2.gz QHASZSQMIXDXCM-BKMJKUGQSA-N 2 2 562.677 5.362 50 0 KKAALP COc1ccc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC ZINC000102709656 555016084 /nfs/dbraw/zinc/01/60/84/555016084.db2.gz QHASZSQMIXDXCM-BKMJKUGQSA-N 2 2 562.677 5.362 50 0 KKAALP Cc1[nH+]c(SCc2cccc(C(=O)NCC[NH+](C)C)c2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000103022113 555213304 /nfs/dbraw/zinc/21/33/04/555213304.db2.gz XBPBNNCDDOWLAW-UHFFFAOYSA-N 2 2 572.701 5.023 50 0 KKAALP COc1ccccc1CNC(=O)CC[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000299761431 572135112 /nfs/dbraw/zinc/13/51/12/572135112.db2.gz WNHJFSMZSJSLIV-MFMCTBQISA-N 2 2 591.196 5.467 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCc2ccc(F)cc2)CC1 ZINC000299778044 572136589 /nfs/dbraw/zinc/13/65/89/572136589.db2.gz FJWRKMGHZGKTJA-BHBYDHKZSA-N 2 2 579.160 5.597 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCc2ccc(F)cc2)CC1 ZINC000299778044 572136592 /nfs/dbraw/zinc/13/65/92/572136592.db2.gz FJWRKMGHZGKTJA-BHBYDHKZSA-N 2 2 579.160 5.597 50 0 KKAALP COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4C[C@@H](C)[NH+](Cc5ccccc5)[C@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878546 572248121 /nfs/dbraw/zinc/24/81/21/572248121.db2.gz IESVWSXTVWCJGT-ZKKGZRQESA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[N@H+]3CCC[C@H](C(=O)N4C[C@@H](C)[NH+](Cc5ccccc5)[C@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878546 572248123 /nfs/dbraw/zinc/24/81/23/572248123.db2.gz IESVWSXTVWCJGT-ZKKGZRQESA-N 2 2 565.762 5.427 50 0 KKAALP c1ccc(C([NH2+]CCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000004552062 552466414 /nfs/dbraw/zinc/46/64/14/552466414.db2.gz WWJJAIMYZZLYOF-UHFFFAOYSA-N 2 2 558.769 8.540 50 0 KKAALP COc1ccc(C(=O)[C@@H](CCCC[C@H](C(=O)c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000006924860 552979819 /nfs/dbraw/zinc/97/98/19/552979819.db2.gz ANEOWZUFSWJGOE-LOYHVIPDSA-N 2 2 520.714 6.039 50 0 KKAALP Cc1cc(Cc2cc(C)c(NC(=O)C[NH+]3CCCCC3)c(C)c2)cc(C)c1NC(=O)C[NH+]1CCCCC1 ZINC000016676172 553571696 /nfs/dbraw/zinc/57/16/96/553571696.db2.gz SCDHYLKBYJZCGN-UHFFFAOYSA-N 2 2 504.719 5.360 50 0 KKAALP Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020138696 553594409 /nfs/dbraw/zinc/59/44/09/553594409.db2.gz ZTCKQQLMVUILFT-DNQXCXABSA-N 2 2 527.713 5.089 50 0 KKAALP C[N@H+](CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)C1CCCCC1 ZINC000021162197 553708304 /nfs/dbraw/zinc/70/83/04/553708304.db2.gz WBXYGSVWCAXCFO-UHFFFAOYSA-N 2 2 505.682 5.211 50 0 KKAALP C[N@@H+](CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)C1CCCCC1 ZINC000021162197 553708305 /nfs/dbraw/zinc/70/83/05/553708305.db2.gz WBXYGSVWCAXCFO-UHFFFAOYSA-N 2 2 505.682 5.211 50 0 KKAALP C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162394 553708664 /nfs/dbraw/zinc/70/86/64/553708664.db2.gz KSSDXBHYCAEREA-ZRZAMGCNSA-N 2 2 505.682 5.209 50 0 KKAALP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162394 553708666 /nfs/dbraw/zinc/70/86/66/553708666.db2.gz KSSDXBHYCAEREA-ZRZAMGCNSA-N 2 2 505.682 5.209 50 0 KKAALP OC(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022576029 553747310 /nfs/dbraw/zinc/74/73/10/553747310.db2.gz BMFKCXTZYKHHJM-UHFFFAOYSA-N 2 2 560.786 5.162 50 0 KKAALP OC(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022576029 553747313 /nfs/dbraw/zinc/74/73/13/553747313.db2.gz BMFKCXTZYKHHJM-UHFFFAOYSA-N 2 2 560.786 5.162 50 0 KKAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3ccc4c(c3)Cc3ccccc3-4)CC2)CC1 ZINC000102650649 554995578 /nfs/dbraw/zinc/99/55/78/554995578.db2.gz DKONEUIRAMCRIR-DITALETJSA-N 2 2 581.830 5.017 50 0 KKAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3ccc4c(c3)Cc3ccccc3-4)CC2)CC1 ZINC000102650649 554995579 /nfs/dbraw/zinc/99/55/79/554995579.db2.gz DKONEUIRAMCRIR-DITALETJSA-N 2 2 581.830 5.017 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc1C[C@H]3[NH+](C)CC2 ZINC000195484573 571563115 /nfs/dbraw/zinc/56/31/15/571563115.db2.gz DRACRVAKPKYPSB-URLMMPGGSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc1C[C@H]3[NH+](C)CC2 ZINC000195484573 571563118 /nfs/dbraw/zinc/56/31/18/571563118.db2.gz DRACRVAKPKYPSB-URLMMPGGSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@H]3[N@H+](C)CC2 ZINC000195484573 571563119 /nfs/dbraw/zinc/56/31/19/571563119.db2.gz DRACRVAKPKYPSB-URLMMPGGSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@H]3[N@@H+](C)CC2 ZINC000195484573 571563121 /nfs/dbraw/zinc/56/31/21/571563121.db2.gz DRACRVAKPKYPSB-URLMMPGGSA-N 2 2 682.814 6.760 50 0 KKAALP CN(C(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC[NH+](C)CC1 ZINC000299762083 572134783 /nfs/dbraw/zinc/13/47/83/572134783.db2.gz KSMPYKKRQZRCEZ-JTSJOTPCSA-N 3 2 585.759 5.051 50 0 KKAALP CN(C(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC[NH+](C)CC1 ZINC000299762083 572134787 /nfs/dbraw/zinc/13/47/87/572134787.db2.gz KSMPYKKRQZRCEZ-JTSJOTPCSA-N 3 2 585.759 5.051 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000299781287 572136113 /nfs/dbraw/zinc/13/61/13/572136113.db2.gz DLYMUKKPBAMFBY-BHBYDHKZSA-N 2 2 561.170 6.089 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000299781287 572136116 /nfs/dbraw/zinc/13/61/16/572136116.db2.gz DLYMUKKPBAMFBY-BHBYDHKZSA-N 2 2 561.170 6.089 50 0 KKAALP COc1ccc(Cn2c(C[N@@H+]3CCC[C@@H](C(=O)N4C[C@@H](C)[NH+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878539 572248032 /nfs/dbraw/zinc/24/80/32/572248032.db2.gz IESVWSXTVWCJGT-HRHHFINDSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[N@H+]3CCC[C@@H](C(=O)N4C[C@@H](C)[NH+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878539 572248036 /nfs/dbraw/zinc/24/80/36/572248036.db2.gz IESVWSXTVWCJGT-HRHHFINDSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[NH+]3CCC[C@@H](C(=O)N4C[C@@H](C)[N@@H+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878539 572248039 /nfs/dbraw/zinc/24/80/39/572248039.db2.gz IESVWSXTVWCJGT-HRHHFINDSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[NH+]3CCC[C@@H](C(=O)N4C[C@@H](C)[N@H+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878539 572248042 /nfs/dbraw/zinc/24/80/42/572248042.db2.gz IESVWSXTVWCJGT-HRHHFINDSA-N 2 2 565.762 5.427 50 0 KKAALP CC(C)n1c(C[N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247984809 572251429 /nfs/dbraw/zinc/25/14/29/572251429.db2.gz ILDHHERDDRHVCO-LJAQVGFWSA-N 2 2 535.736 5.763 50 0 KKAALP CC(C)n1c(C[N@H+]2CCC[C@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247984809 572251431 /nfs/dbraw/zinc/25/14/31/572251431.db2.gz ILDHHERDDRHVCO-LJAQVGFWSA-N 2 2 535.736 5.763 50 0 KKAALP O=C(Cc1ccsc1)N1CC[NH+](CCOc2cccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)c2)CC1 ZINC000011910416 1071233836 /nfs/dbraw/zinc/23/38/36/1071233836.db2.gz KMODHHAKOHIMHG-UHFFFAOYSA-N 2 2 527.734 5.074 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@@H]32)ccc1Cl ZINC000245267429 1071254612 /nfs/dbraw/zinc/25/46/12/1071254612.db2.gz LRGYBFLJIOVOAW-ZDLNPNFRSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)ccc1Cl ZINC000245267429 1071254619 /nfs/dbraw/zinc/25/46/19/1071254619.db2.gz LRGYBFLJIOVOAW-ZDLNPNFRSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccc(C)cc3[C@@H]3C[NH+](C)CC[C@@H]32)ccc1Cl ZINC000245267429 1071254629 /nfs/dbraw/zinc/25/46/29/1071254629.db2.gz LRGYBFLJIOVOAW-ZDLNPNFRSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccc(C)cc3[C@@H]3C[NH+](C)CC[C@@H]32)ccc1Cl ZINC000245267429 1071254638 /nfs/dbraw/zinc/25/46/38/1071254638.db2.gz LRGYBFLJIOVOAW-ZDLNPNFRSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)cc1 ZINC000015069512 553527410 /nfs/dbraw/zinc/52/74/10/553527410.db2.gz YJJLICWVZDLJKA-UHFFFAOYSA-N 2 2 508.666 5.012 50 0 KKAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)cc1 ZINC000015069512 553527412 /nfs/dbraw/zinc/52/74/12/553527412.db2.gz YJJLICWVZDLJKA-UHFFFAOYSA-N 2 2 508.666 5.012 50 0 KKAALP C[C@H](O)C[NH+]1CCC(C[NH+](Cc2coc(-c3ccc(F)cc3)n2)Cc2coc(-c3ccc(F)cc3)n2)CC1 ZINC000069926637 553593534 /nfs/dbraw/zinc/59/35/34/553593534.db2.gz ARUWXZIZWBPGST-FQEVSTJZSA-N 2 2 522.596 5.370 50 0 KKAALP C[N@H+](CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)Cc1ccccc1 ZINC000021162333 553708578 /nfs/dbraw/zinc/70/85/78/553708578.db2.gz DVMWXUAACHLPDG-UHFFFAOYSA-N 2 2 513.661 5.078 50 0 KKAALP C[N@@H+](CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)Cc1ccccc1 ZINC000021162333 553708581 /nfs/dbraw/zinc/70/85/81/553708581.db2.gz DVMWXUAACHLPDG-UHFFFAOYSA-N 2 2 513.661 5.078 50 0 KKAALP Cc1oc(-c2cccc(Br)c2)nc1C[NH+]1CCC(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000033356403 553941059 /nfs/dbraw/zinc/94/10/59/553941059.db2.gz OTUNWRKTTLFLKQ-UHFFFAOYSA-N 2 2 600.989 5.216 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000098019873 554115065 /nfs/dbraw/zinc/11/50/65/554115065.db2.gz DGCSQLTYICSBDK-UHFFFAOYSA-N 2 2 556.751 6.284 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(F)cc3)n2)CC1 ZINC000098019873 554115066 /nfs/dbraw/zinc/11/50/66/554115066.db2.gz DGCSQLTYICSBDK-UHFFFAOYSA-N 2 2 556.751 6.284 50 0 KKAALP Cc1ccccc1-c1noc(CN(C[C@@H]2CC[N@@H+](Cc3nc(-c4ccccc4C)no3)C2)c2cccc[nH+]2)n1 ZINC000062632920 554507687 /nfs/dbraw/zinc/50/76/87/554507687.db2.gz UORYUDJTWDUUMC-HSZRJFAPSA-N 2 2 521.625 5.327 50 0 KKAALP Cc1ccccc1-c1noc(CN(C[C@@H]2CC[N@H+](Cc3nc(-c4ccccc4C)no3)C2)c2cccc[nH+]2)n1 ZINC000062632920 554507685 /nfs/dbraw/zinc/50/76/85/554507685.db2.gz UORYUDJTWDUUMC-HSZRJFAPSA-N 2 2 521.625 5.327 50 0 KKAALP CCOCCCNC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101772149 554837642 /nfs/dbraw/zinc/83/76/42/554837642.db2.gz FDCLTQJSGAKQFO-LITSAYRRSA-N 2 2 560.705 5.041 50 0 KKAALP CCOCCCNC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101772149 554837644 /nfs/dbraw/zinc/83/76/44/554837644.db2.gz FDCLTQJSGAKQFO-LITSAYRRSA-N 2 2 560.705 5.041 50 0 KKAALP CC(C)[N@@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000102189964 554894095 /nfs/dbraw/zinc/89/40/95/554894095.db2.gz RYXIRZANZNUIEV-SETSBSEESA-N 2 2 569.716 5.547 50 0 KKAALP CC(C)[N@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000102189964 554894097 /nfs/dbraw/zinc/89/40/97/554894097.db2.gz RYXIRZANZNUIEV-SETSBSEESA-N 2 2 569.716 5.547 50 0 KKAALP CN(Cc1ccccc1)C(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102633565 554990235 /nfs/dbraw/zinc/99/02/35/554990235.db2.gz RKWQSKVIAVYPST-QCENPCRXSA-N 2 2 579.711 5.552 50 0 KKAALP CN(Cc1ccccc1)C(=O)CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102633565 554990236 /nfs/dbraw/zinc/99/02/36/554990236.db2.gz RKWQSKVIAVYPST-QCENPCRXSA-N 2 2 579.711 5.552 50 0 KKAALP CCOc1ccc(C(=O)[C@H](CCCC[C@@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OCC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000102641896 554990755 /nfs/dbraw/zinc/99/07/55/554990755.db2.gz NEWHSSOZKBYZPX-HNRBIFIRSA-N 2 2 552.800 7.119 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000103432159 555413856 /nfs/dbraw/zinc/41/38/56/555413856.db2.gz MXYMOZHFVNSKHL-UHFFFAOYSA-N 2 2 573.206 6.799 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(Cl)cc3)n2)CC1 ZINC000103432159 555413858 /nfs/dbraw/zinc/41/38/58/555413858.db2.gz MXYMOZHFVNSKHL-UHFFFAOYSA-N 2 2 573.206 6.799 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000299800637 572138087 /nfs/dbraw/zinc/13/80/87/572138087.db2.gz HYLPBUJSXCPJON-XTEPFMGCSA-N 2 2 539.164 5.154 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000299800637 572138089 /nfs/dbraw/zinc/13/80/89/572138089.db2.gz HYLPBUJSXCPJON-XTEPFMGCSA-N 2 2 539.164 5.154 50 0 KKAALP O=C(C1CCCCC1)N(c1ccc(C(F)(F)F)cn1)C1CC[NH+](C2CC[NH+](Cc3cccnc3)CC2)CC1 ZINC000252485272 572261647 /nfs/dbraw/zinc/26/16/47/572261647.db2.gz GPXLVWCOQMTNRR-UHFFFAOYSA-N 2 2 529.651 5.538 50 0 KKAALP CC(C)(C)OC[C@H](O)C[NH+]1CCC([NH+]2CCC(N(C(=O)C3CCCCC3)c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000252501887 572261830 /nfs/dbraw/zinc/26/18/30/572261830.db2.gz UKLJBKKXUYJXOV-AREMUKBSSA-N 2 2 568.725 5.119 50 0 KKAALP Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)Cc4cccs4)c3)CC2)c1C ZINC000091830857 1069848545 /nfs/dbraw/zinc/84/85/45/1069848545.db2.gz CIFNPALNAYFESA-UHFFFAOYSA-N 2 2 516.711 5.315 50 0 KKAALP Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)Cc4cccs4)c3)CC2)c1C ZINC000091830857 1069848562 /nfs/dbraw/zinc/84/85/62/1069848562.db2.gz CIFNPALNAYFESA-UHFFFAOYSA-N 2 2 516.711 5.315 50 0 KKAALP Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1C ZINC000102701094 1069863677 /nfs/dbraw/zinc/86/36/77/1069863677.db2.gz GBINZIVXJHDZRA-UHFFFAOYSA-N 2 2 561.730 5.802 50 0 KKAALP Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1C ZINC000102701094 1069863692 /nfs/dbraw/zinc/86/36/92/1069863692.db2.gz GBINZIVXJHDZRA-UHFFFAOYSA-N 2 2 561.730 5.802 50 0 KKAALP CCCCOc1ccc(C(=O)[C@H](CCCC[C@@H](C(=O)c2ccc(OCCCC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000006480889 552593700 /nfs/dbraw/zinc/59/37/00/552593700.db2.gz DINSPUUPUIEDHY-ZPGRZCPFSA-N 2 2 604.876 8.379 50 0 KKAALP Cc1ccsc1C(=O)N1CC[NH+](CCOc2ccc(C[N@@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000015000203 553524985 /nfs/dbraw/zinc/52/49/85/553524985.db2.gz QFOMGUZVHOLMKA-UHFFFAOYSA-N 2 2 514.695 5.074 50 0 KKAALP Cc1ccsc1C(=O)N1CC[NH+](CCOc2ccc(C[N@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000015000203 553524987 /nfs/dbraw/zinc/52/49/87/553524987.db2.gz QFOMGUZVHOLMKA-UHFFFAOYSA-N 2 2 514.695 5.074 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc1C[C@H]3[NH+](C)CC2 ZINC000082178497 553674540 /nfs/dbraw/zinc/67/45/40/553674540.db2.gz DRACRVAKPKYPSB-FQLXRVMXSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc1C[C@H]3[NH+](C)CC2 ZINC000082178497 553674545 /nfs/dbraw/zinc/67/45/45/553674545.db2.gz DRACRVAKPKYPSB-FQLXRVMXSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@H]3[N@H+](C)CC2 ZINC000082178497 553674547 /nfs/dbraw/zinc/67/45/47/553674547.db2.gz DRACRVAKPKYPSB-FQLXRVMXSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@H]3[N@@H+](C)CC2 ZINC000082178497 553674549 /nfs/dbraw/zinc/67/45/49/553674549.db2.gz DRACRVAKPKYPSB-FQLXRVMXSA-N 2 2 682.814 6.760 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000021163039 553709186 /nfs/dbraw/zinc/70/91/86/553709186.db2.gz MYFZSIHIDRFXCK-DNQXCXABSA-N 2 2 501.719 5.094 50 0 KKAALP CC[NH+]1CCN(C(=O)c2ccc(Cn3c4cc(C)c(C)cc4[nH+]c3Cc3cccc(Cl)c3)cc2)CC1 ZINC000037398594 554240779 /nfs/dbraw/zinc/24/07/79/554240779.db2.gz UMDBAHHFVPHFGB-UHFFFAOYSA-N 2 2 501.074 5.723 50 0 KKAALP Cc1ccnc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@H+](Cc3cccc(Cl)c3)C2)n1 ZINC000101980657 554863612 /nfs/dbraw/zinc/86/36/12/554863612.db2.gz UQHAQILZMCLLIY-WEDAZTSRSA-N 2 2 566.215 5.143 50 0 KKAALP Cc1ccnc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@@H+](Cc3cccc(Cl)c3)C2)n1 ZINC000101980657 554863615 /nfs/dbraw/zinc/86/36/15/554863615.db2.gz UQHAQILZMCLLIY-WEDAZTSRSA-N 2 2 566.215 5.143 50 0 KKAALP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@H+](Cc3c(F)cccc3Cl)C2)cc1 ZINC000102110690 554882590 /nfs/dbraw/zinc/88/25/90/554882590.db2.gz WCELIFPAHMUOKD-BLEYWPQWSA-N 2 2 598.228 6.192 50 0 KKAALP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@@H+](Cc3c(F)cccc3Cl)C2)cc1 ZINC000102110690 554882591 /nfs/dbraw/zinc/88/25/91/554882591.db2.gz WCELIFPAHMUOKD-BLEYWPQWSA-N 2 2 598.228 6.192 50 0 KKAALP COc1ccc(CNC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 ZINC000102390168 554918720 /nfs/dbraw/zinc/91/87/20/554918720.db2.gz KMTWXCKMRIBAJI-RBJSKKJNSA-N 2 2 576.704 5.040 50 0 KKAALP COc1ccc(CNC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 ZINC000102390168 554918721 /nfs/dbraw/zinc/91/87/21/554918721.db2.gz KMTWXCKMRIBAJI-RBJSKKJNSA-N 2 2 576.704 5.040 50 0 KKAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247864526 572246806 /nfs/dbraw/zinc/24/68/06/572246806.db2.gz NZCXCVFOHKFAFN-VWLOTQADSA-N 2 2 572.551 5.344 50 0 KKAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247864526 572246808 /nfs/dbraw/zinc/24/68/08/572246808.db2.gz NZCXCVFOHKFAFN-VWLOTQADSA-N 2 2 572.551 5.344 50 0 KKAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247861551 572246814 /nfs/dbraw/zinc/24/68/14/572246814.db2.gz MVMFKZXBAIUCFG-RUZDIDTESA-N 2 2 572.551 5.344 50 0 KKAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247861551 572246815 /nfs/dbraw/zinc/24/68/15/572246815.db2.gz MVMFKZXBAIUCFG-RUZDIDTESA-N 2 2 572.551 5.344 50 0 KKAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247861553 572246848 /nfs/dbraw/zinc/24/68/48/572246848.db2.gz MVMFKZXBAIUCFG-VWLOTQADSA-N 2 2 572.551 5.344 50 0 KKAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247861553 572246850 /nfs/dbraw/zinc/24/68/50/572246850.db2.gz MVMFKZXBAIUCFG-VWLOTQADSA-N 2 2 572.551 5.344 50 0 KKAALP COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4C[C@@H](C)[NH+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878536 572247715 /nfs/dbraw/zinc/24/77/15/572247715.db2.gz IESVWSXTVWCJGT-DURBRWELSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[N@H+]3CCC[C@H](C(=O)N4C[C@@H](C)[NH+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878536 572247722 /nfs/dbraw/zinc/24/77/22/572247722.db2.gz IESVWSXTVWCJGT-DURBRWELSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[NH+]3CCC[C@H](C(=O)N4C[C@@H](C)[N@@H+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878536 572247725 /nfs/dbraw/zinc/24/77/25/572247725.db2.gz IESVWSXTVWCJGT-DURBRWELSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[NH+]3CCC[C@H](C(=O)N4C[C@@H](C)[N@H+](Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1 ZINC000247878536 572247727 /nfs/dbraw/zinc/24/77/27/572247727.db2.gz IESVWSXTVWCJGT-DURBRWELSA-N 2 2 565.762 5.427 50 0 KKAALP COc1ccc(Cn2c(C[N@@H+]3CCC[C@@H](C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)C3)nc3ccccc32)cc1 ZINC000247894694 572248796 /nfs/dbraw/zinc/24/87/96/572248796.db2.gz OCURNWWJNVRTRC-MGBGTMOVSA-N 2 2 613.806 6.239 50 0 KKAALP COc1ccc(Cn2c(C[N@H+]3CCC[C@@H](C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)C3)nc3ccccc32)cc1 ZINC000247894694 572248797 /nfs/dbraw/zinc/24/87/97/572248797.db2.gz OCURNWWJNVRTRC-MGBGTMOVSA-N 2 2 613.806 6.239 50 0 KKAALP CCn1c(C[NH+]2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)nc2ccccc21 ZINC000249681589 572258790 /nfs/dbraw/zinc/25/87/90/572258790.db2.gz BSDWEKHCPSAADO-UHFFFAOYSA-N 2 2 521.709 5.202 50 0 KKAALP O=C(C1CCCCC1)N(c1ccc(C(F)(F)F)cn1)C1CC[NH+](C2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)CC1 ZINC000252478388 572261516 /nfs/dbraw/zinc/26/15/16/572261516.db2.gz AKYGIRKSPOKRIT-MHZLTWQESA-N 2 2 586.699 5.783 50 0 KKAALP C[N@H+](Cc1cccs1)Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000012054965 1071216343 /nfs/dbraw/zinc/21/63/43/1071216343.db2.gz KNEZMXLRIJRJDB-UHFFFAOYSA-N 2 2 517.617 5.236 50 0 KKAALP COc1ccc([C@H](CNC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)[NH+]2CCCC2)cc1 ZINC000003504462 552390679 /nfs/dbraw/zinc/39/06/79/552390679.db2.gz GGSSFDMKZUJVAA-HKBQPEDESA-N 2 2 520.677 5.369 50 0 KKAALP COc1ccc([C@H](CNC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)[NH+]2CCCC2)cc1 ZINC000003504462 552390681 /nfs/dbraw/zinc/39/06/81/552390681.db2.gz GGSSFDMKZUJVAA-HKBQPEDESA-N 2 2 520.677 5.369 50 0 KKAALP C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162402 553708670 /nfs/dbraw/zinc/70/86/70/553708670.db2.gz KSSDXBHYCAEREA-GOTSBHOMSA-N 2 2 505.682 5.209 50 0 KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000021163053 553709193 /nfs/dbraw/zinc/70/91/93/553709193.db2.gz MYFZSIHIDRFXCK-ZEQRLZLVSA-N 2 2 501.719 5.094 50 0 KKAALP COc1cc2c(cc1OCCC[NH+]1CCCC1)[nH+]c(N1CCC(F)(F)CC1)nc2NC1CC[NH+](C(C)C)CC1 ZINC000096285772 553737762 /nfs/dbraw/zinc/73/77/62/553737762.db2.gz RNAMYOYQYRYFQY-UHFFFAOYSA-N 3 2 546.707 5.023 50 0 in-vitro KKAALP O=C(c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097949054 553799031 /nfs/dbraw/zinc/79/90/31/553799031.db2.gz NURMJOFDRALTEF-UHFFFAOYSA-N 2 2 634.824 6.781 50 0 KKAALP C[NH+]1CCN(C(=O)c2ccc(CSc3nc(N4CC[NH+](C/C=C/c5ccccc5)CC4)cc(C(C)(C)C)n3)cc2)CC1 ZINC000097955957 553835272 /nfs/dbraw/zinc/83/52/72/553835272.db2.gz JGPFOMKSJWJKSP-DHZHZOJOSA-N 2 2 584.834 5.289 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1 ZINC000101346009 554737446 /nfs/dbraw/zinc/73/74/46/554737446.db2.gz XBLKGSFJFZFTKG-BHBYDHKZSA-N 2 2 547.788 5.112 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1 ZINC000101346009 554737447 /nfs/dbraw/zinc/73/74/47/554737447.db2.gz XBLKGSFJFZFTKG-BHBYDHKZSA-N 2 2 547.788 5.112 50 0 KKAALP O=C(C[C@H](c1c[nH+]c2ccc(Cl)cn21)c1cccc(C(F)(F)F)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101664151 554822365 /nfs/dbraw/zinc/82/23/65/554822365.db2.gz YXRWYOCFGDYGQJ-LJAQVGFWSA-N 2 2 603.088 7.462 50 0 KKAALP Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@H+](Cc3ccc(Cl)cc3)C2)n1 ZINC000101754434 554835798 /nfs/dbraw/zinc/83/57/98/554835798.db2.gz OAQCKUAWXZJOAU-DGMOKBNLSA-N 2 2 580.242 5.451 50 0 KKAALP Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@@H+](Cc3ccc(Cl)cc3)C2)n1 ZINC000101754434 554835800 /nfs/dbraw/zinc/83/58/00/554835800.db2.gz OAQCKUAWXZJOAU-DGMOKBNLSA-N 2 2 580.242 5.451 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCc3ccccc3C2)CC1 ZINC000101868611 554845402 /nfs/dbraw/zinc/84/54/02/554845402.db2.gz UVFTVQFAIKVVNK-AJQTZOPKSA-N 2 2 552.763 5.073 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCc3ccccc3C2)CC1 ZINC000101868611 554845403 /nfs/dbraw/zinc/84/54/03/554845403.db2.gz UVFTVQFAIKVVNK-AJQTZOPKSA-N 2 2 552.763 5.073 50 0 KKAALP COc1cccc(CNC(=O)CC[C@H]2C[N@H+](CC(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1OC ZINC000102508321 554945515 /nfs/dbraw/zinc/94/55/15/554945515.db2.gz UHGGRAQDLIQGRB-LBNVMWSVSA-N 2 2 590.731 5.288 50 0 KKAALP COc1cccc(CNC(=O)CC[C@H]2C[N@@H+](CC(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1OC ZINC000102508321 554945517 /nfs/dbraw/zinc/94/55/17/554945517.db2.gz UHGGRAQDLIQGRB-LBNVMWSVSA-N 2 2 590.731 5.288 50 0 KKAALP O=C(NCCC[NH+]1CCOCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103080558 555259242 /nfs/dbraw/zinc/25/92/42/555259242.db2.gz GCVXSIQPJGKDPH-UHFFFAOYSA-N 2 2 603.232 6.473 50 0 KKAALP O=C(NCCC[NH+]1CCOCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000103080558 555259245 /nfs/dbraw/zinc/25/92/45/555259245.db2.gz GCVXSIQPJGKDPH-UHFFFAOYSA-N 2 2 603.232 6.473 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000299756060 572134701 /nfs/dbraw/zinc/13/47/01/572134701.db2.gz CDNXMMWDFCLTGZ-BHDXBOSCSA-N 2 2 587.208 6.269 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000299756060 572134702 /nfs/dbraw/zinc/13/47/02/572134702.db2.gz CDNXMMWDFCLTGZ-BHDXBOSCSA-N 2 2 587.208 6.269 50 0 KKAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247869313 572247263 /nfs/dbraw/zinc/24/72/63/572247263.db2.gz QCZVVRHAUQNQQT-SSEXGKCCSA-N 2 2 587.743 6.310 50 0 KKAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247869313 572247266 /nfs/dbraw/zinc/24/72/66/572247266.db2.gz QCZVVRHAUQNQQT-SSEXGKCCSA-N 2 2 587.743 6.310 50 0 KKAALP CCn1c(C[N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000249692763 572258842 /nfs/dbraw/zinc/25/88/42/572258842.db2.gz MZKBTWWZHPSQAJ-NDEPHWFRSA-N 2 2 521.709 5.202 50 0 KKAALP CCn1c(C[N@H+]2CCC[C@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000249692763 572258844 /nfs/dbraw/zinc/25/88/44/572258844.db2.gz MZKBTWWZHPSQAJ-NDEPHWFRSA-N 2 2 521.709 5.202 50 0 KKAALP CC(C)n1cc(C[N@@H+]2CCC[NH+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179192 1070974089 /nfs/dbraw/zinc/97/40/89/1070974089.db2.gz CKUKQQNJIARHJA-WJOKGBTCSA-N 2 2 509.698 5.573 50 0 KKAALP CC(C)n1cc(C[N@H+]2CCC[NH+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179192 1070974113 /nfs/dbraw/zinc/97/41/13/1070974113.db2.gz CKUKQQNJIARHJA-WJOKGBTCSA-N 2 2 509.698 5.573 50 0 KKAALP CC(C)n1cc(C[NH+]2CCC[N@H+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179192 1070974122 /nfs/dbraw/zinc/97/41/22/1070974122.db2.gz CKUKQQNJIARHJA-WJOKGBTCSA-N 2 2 509.698 5.573 50 0 KKAALP CC(C)n1cc(C[NH+]2CCC[N@@H+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179192 1070974135 /nfs/dbraw/zinc/97/41/35/1070974135.db2.gz CKUKQQNJIARHJA-WJOKGBTCSA-N 2 2 509.698 5.573 50 0 KKAALP Ic1ccccc1C[NH2+][C@@H]1C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000019364273 553613887 /nfs/dbraw/zinc/61/38/87/553613887.db2.gz WSLTYZVXORBNLB-KAYWLYCHSA-N 2 2 508.447 5.676 50 0 in-vitro KKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000021162947 553708966 /nfs/dbraw/zinc/70/89/66/553708966.db2.gz RZNVSGQGISYDNU-UHFFFAOYSA-N 2 2 521.709 5.390 50 0 KKAALP CC(C)[N@@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCCCCC2)C1 ZINC000023340413 553774493 /nfs/dbraw/zinc/77/44/93/553774493.db2.gz NHUFYGSJORTTSR-JYFHCDHNSA-N 2 2 508.673 5.109 50 0 KKAALP CC(C)[N@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCCCCC2)C1 ZINC000023340413 553774494 /nfs/dbraw/zinc/77/44/94/553774494.db2.gz NHUFYGSJORTTSR-JYFHCDHNSA-N 2 2 508.673 5.109 50 0 KKAALP O=C(c1ccc(F)cc1)[C@H](CCCCCC[C@@H](C[NH+]1CCOCC1)C(=O)c1ccc(F)cc1)C[NH+]1CCOCC1 ZINC000033354608 553930463 /nfs/dbraw/zinc/93/04/63/553930463.db2.gz FFACPLKHJXURMY-HNRBIFIRSA-N 2 2 556.694 5.268 50 0 KKAALP O=C1N(C[NH+]2CCC(Cc3ccccc3)CC2)c2ccccc2C12OCC1(CO2)COC2(OC1)c1ccccc1N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O ZINC000098005213 554057757 /nfs/dbraw/zinc/05/77/57/554057757.db2.gz AKNKOWGUBSYEMK-UHFFFAOYSA-N 2 2 768.955 6.290 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000098019926 554115378 /nfs/dbraw/zinc/11/53/78/554115378.db2.gz RIZGZKPIRDUACJ-UHFFFAOYSA-N 2 2 547.168 6.312 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000098019926 554115381 /nfs/dbraw/zinc/11/53/81/554115381.db2.gz RIZGZKPIRDUACJ-UHFFFAOYSA-N 2 2 547.168 6.312 50 0 KKAALP Cc1ccccc1-c1noc(CN(C[C@H]2CC[N@H+](Cc3nc(-c4ccccc4C)no3)C2)c2cccc[nH+]2)n1 ZINC000062632916 554507669 /nfs/dbraw/zinc/50/76/69/554507669.db2.gz UORYUDJTWDUUMC-QHCPKHFHSA-N 2 2 521.625 5.327 50 0 KKAALP Cc1ccccc1-c1noc(CN(C[C@H]2CC[N@@H+](Cc3nc(-c4ccccc4C)no3)C2)c2cccc[nH+]2)n1 ZINC000062632916 554507671 /nfs/dbraw/zinc/50/76/71/554507671.db2.gz UORYUDJTWDUUMC-QHCPKHFHSA-N 2 2 521.625 5.327 50 0 KKAALP CCCN(CC1CC1)C(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000101813336 554839952 /nfs/dbraw/zinc/83/99/52/554839952.db2.gz LGMFPRLQZPBIAK-XZWHSSHBSA-N 2 2 532.773 5.137 50 0 KKAALP CCCN(CC1CC1)C(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000101813336 554839955 /nfs/dbraw/zinc/83/99/55/554839955.db2.gz LGMFPRLQZPBIAK-XZWHSSHBSA-N 2 2 532.773 5.137 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCc2ccccc2F)CC1 ZINC000102543793 554958502 /nfs/dbraw/zinc/95/85/02/554958502.db2.gz ZPIGOKISZITWOL-BHBYDHKZSA-N 2 2 579.160 5.597 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCc2ccccc2F)CC1 ZINC000102543793 554958504 /nfs/dbraw/zinc/95/85/04/554958504.db2.gz ZPIGOKISZITWOL-BHBYDHKZSA-N 2 2 579.160 5.597 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000103121378 555290534 /nfs/dbraw/zinc/29/05/34/555290534.db2.gz OTVJFLWRVCVXRM-UHFFFAOYSA-N 2 2 594.869 7.443 50 0 KKAALP CC[NH+]1CCN(C(=O)c2csc(C[N@@H+](CCC(c3ccccc3)c3ccccc3)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000103121378 555290535 /nfs/dbraw/zinc/29/05/35/555290535.db2.gz OTVJFLWRVCVXRM-UHFFFAOYSA-N 2 2 594.869 7.443 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103432109 555413762 /nfs/dbraw/zinc/41/37/62/555413762.db2.gz VRKGHHXTZVYTCU-UHFFFAOYSA-N 2 2 587.233 7.237 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1 ZINC000103432109 555413764 /nfs/dbraw/zinc/41/37/64/555413764.db2.gz VRKGHHXTZVYTCU-UHFFFAOYSA-N 2 2 587.233 7.237 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@@H]32)c1 ZINC000150435689 571495747 /nfs/dbraw/zinc/49/57/47/571495747.db2.gz LRGYBFLJIOVOAW-CQMORRCISA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@@H]32)c1 ZINC000150435689 571495749 /nfs/dbraw/zinc/49/57/49/571495749.db2.gz LRGYBFLJIOVOAW-CQMORRCISA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@@H]32)c1 ZINC000150435689 571495750 /nfs/dbraw/zinc/49/57/50/571495750.db2.gz LRGYBFLJIOVOAW-CQMORRCISA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[N@H+](C)CC[C@@H]32)c1 ZINC000150435689 571495752 /nfs/dbraw/zinc/49/57/52/571495752.db2.gz LRGYBFLJIOVOAW-CQMORRCISA-N 2 2 724.327 6.654 50 0 KKAALP O=C(C1CCCCC1)N(c1ccc(C(F)(F)F)cn1)C1CC[NH+](C2CC[NH+](CCOc3ccccc3)CC2)CC1 ZINC000252503565 572261915 /nfs/dbraw/zinc/26/19/15/572261915.db2.gz VFHPFHYQFNGXBR-UHFFFAOYSA-N 2 2 558.689 6.022 50 0 KKAALP C[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC000253604363 572300801 /nfs/dbraw/zinc/30/08/01/572300801.db2.gz UENGATVDXBEDDZ-GEBXHLAXSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC000253604363 572300802 /nfs/dbraw/zinc/30/08/02/572300802.db2.gz UENGATVDXBEDDZ-GEBXHLAXSA-N 2 2 570.181 6.071 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCCCCC2)CC1 ZINC000102128637 1069843723 /nfs/dbraw/zinc/84/37/23/1069843723.db2.gz JRIBTVDKDBJPQE-XZWHSSHBSA-N 2 2 532.773 5.281 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCCCCC2)CC1 ZINC000102128637 1069843736 /nfs/dbraw/zinc/84/37/36/1069843736.db2.gz JRIBTVDKDBJPQE-XZWHSSHBSA-N 2 2 532.773 5.281 50 0 KKAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1 ZINC000102706220 1069864596 /nfs/dbraw/zinc/86/45/96/1069864596.db2.gz WGYULRUSXDDPDI-UHFFFAOYSA-N 2 2 550.728 5.918 50 0 KKAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1 ZINC000102706220 1069864605 /nfs/dbraw/zinc/86/46/05/1069864605.db2.gz WGYULRUSXDDPDI-UHFFFAOYSA-N 2 2 550.728 5.918 50 0 KKAALP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000199298477 1071136351 /nfs/dbraw/zinc/13/63/51/1071136351.db2.gz TWHFINAAIJIATJ-SUYBVONHSA-N 2 2 522.693 5.249 50 0 KKAALP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000199298477 1071136368 /nfs/dbraw/zinc/13/63/68/1071136368.db2.gz TWHFINAAIJIATJ-SUYBVONHSA-N 2 2 522.693 5.249 50 0 KKAALP CC(C)n1cc(C[N@@H+]2CCC[NH+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179190 1071185714 /nfs/dbraw/zinc/18/57/14/1071185714.db2.gz CKUKQQNJIARHJA-HKBQPEDESA-N 2 2 509.698 5.573 50 0 KKAALP CC(C)n1cc(C[N@H+]2CCC[NH+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179190 1071185716 /nfs/dbraw/zinc/18/57/16/1071185716.db2.gz CKUKQQNJIARHJA-HKBQPEDESA-N 2 2 509.698 5.573 50 0 KKAALP CC(C)n1cc(C[NH+]2CCC[N@H+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179190 1071185721 /nfs/dbraw/zinc/18/57/21/1071185721.db2.gz CKUKQQNJIARHJA-HKBQPEDESA-N 2 2 509.698 5.573 50 0 KKAALP CC(C)n1cc(C[NH+]2CCC[N@@H+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)c2ccccc21 ZINC000257179190 1071185724 /nfs/dbraw/zinc/18/57/24/1071185724.db2.gz CKUKQQNJIARHJA-HKBQPEDESA-N 2 2 509.698 5.573 50 0 KKAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1)Cc1cccc2ccccc21 ZINC000014975127 1072893527 /nfs/dbraw/zinc/89/35/27/1072893527.db2.gz UPCMEFQLGCFISB-UHFFFAOYSA-N 2 2 511.641 5.448 50 0 KKAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1)Cc1cccc2ccccc21 ZINC000014975127 1072893539 /nfs/dbraw/zinc/89/35/39/1072893539.db2.gz UPCMEFQLGCFISB-UHFFFAOYSA-N 2 2 511.641 5.448 50 0 KKAALP Cc1nc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)Cc4cccc5ccccc54)c3)CC2)cs1 ZINC000014967429 1072893839 /nfs/dbraw/zinc/89/38/39/1072893839.db2.gz KHDBARCJMZWDHS-UHFFFAOYSA-N 2 2 514.695 5.074 50 0 KKAALP Cc1nc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)Cc4cccc5ccccc54)c3)CC2)cs1 ZINC000014967429 1072893848 /nfs/dbraw/zinc/89/38/48/1072893848.db2.gz KHDBARCJMZWDHS-UHFFFAOYSA-N 2 2 514.695 5.074 50 0 KKAALP Cc1nc(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4cc5ccccc5s4)cc3)CC2)cs1 ZINC000020294888 1072898211 /nfs/dbraw/zinc/89/82/11/1072898211.db2.gz KOYIZOSCXLAZSG-UHFFFAOYSA-N 2 2 520.724 5.135 50 0 KKAALP Cc1nc(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4cc5ccccc5s4)cc3)CC2)cs1 ZINC000020294888 1072898224 /nfs/dbraw/zinc/89/82/24/1072898224.db2.gz KOYIZOSCXLAZSG-UHFFFAOYSA-N 2 2 520.724 5.135 50 0 KKAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1 ZINC000012191591 553353614 /nfs/dbraw/zinc/35/36/14/553353614.db2.gz NETWJYZJFALTNH-SANMLTNESA-N 2 2 535.754 5.262 50 0 KKAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1 ZINC000012191591 553353615 /nfs/dbraw/zinc/35/36/15/553353615.db2.gz NETWJYZJFALTNH-SANMLTNESA-N 2 2 535.754 5.262 50 0 KKAALP COc1cccc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012217851 553354323 /nfs/dbraw/zinc/35/43/23/553354323.db2.gz OUIPCFGSTDHGNE-WXVAWEFUSA-N 2 2 532.651 5.354 50 0 KKAALP COc1cccc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012217851 553354326 /nfs/dbraw/zinc/35/43/26/553354326.db2.gz OUIPCFGSTDHGNE-WXVAWEFUSA-N 2 2 532.651 5.354 50 0 KKAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4cc5ccccc5s4)cc3)CC2)s1 ZINC000023310756 553772517 /nfs/dbraw/zinc/77/25/17/553772517.db2.gz HBHYSMMTNGDPDE-UHFFFAOYSA-N 2 2 519.736 5.740 50 0 KKAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4cc5ccccc5s4)cc3)CC2)s1 ZINC000023310756 553772519 /nfs/dbraw/zinc/77/25/19/553772519.db2.gz HBHYSMMTNGDPDE-UHFFFAOYSA-N 2 2 519.736 5.740 50 0 KKAALP O=C(c1ccc(F)cc1)[C@@H](CCCCCC[C@@H](C[NH+]1CCOCC1)C(=O)c1ccc(F)cc1)C[NH+]1CCOCC1 ZINC000033354606 553930539 /nfs/dbraw/zinc/93/05/39/553930539.db2.gz FFACPLKHJXURMY-NSOVKSMOSA-N 2 2 556.694 5.268 50 0 KKAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C(C)C)cc1)C1CC1 ZINC000034836352 554020548 /nfs/dbraw/zinc/02/05/48/554020548.db2.gz LEZDUVGEFKUCOX-UHFFFAOYSA-N 2 2 503.710 6.004 50 0 KKAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C(C)C)cc1)C1CC1 ZINC000034836352 554020551 /nfs/dbraw/zinc/02/05/51/554020551.db2.gz LEZDUVGEFKUCOX-UHFFFAOYSA-N 2 2 503.710 6.004 50 0 KKAALP C[NH+]1CCN(C(=O)c2coc(C[N@@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000036023971 554139919 /nfs/dbraw/zinc/13/99/19/554139919.db2.gz DMFHBTBWADDSPL-UHFFFAOYSA-N 2 2 513.686 5.086 50 0 KKAALP C[NH+]1CCN(C(=O)c2coc(C[N@H+](CCc3c[nH]c4ccccc34)Cc3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000036023971 554139914 /nfs/dbraw/zinc/13/99/14/554139914.db2.gz DMFHBTBWADDSPL-UHFFFAOYSA-N 2 2 513.686 5.086 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccc(C(F)(F)F)cc2)CC1 ZINC000102010296 554866920 /nfs/dbraw/zinc/86/69/20/554866920.db2.gz QHAOIYSCROLCPH-MFMCTBQISA-N 2 2 594.722 5.823 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccc(C(F)(F)F)cc2)CC1 ZINC000102010296 554866923 /nfs/dbraw/zinc/86/69/23/554866923.db2.gz QHAOIYSCROLCPH-MFMCTBQISA-N 2 2 594.722 5.823 50 0 KKAALP CC(C)C[N@@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)CCc2ccccn2)C1 ZINC000102117207 554882830 /nfs/dbraw/zinc/88/28/30/554882830.db2.gz PXOPTPPZQRUAMZ-ABYGYWHVSA-N 2 2 559.721 5.050 50 0 KKAALP CC(C)C[N@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)CCc2ccccn2)C1 ZINC000102117207 554882833 /nfs/dbraw/zinc/88/28/33/554882833.db2.gz PXOPTPPZQRUAMZ-ABYGYWHVSA-N 2 2 559.721 5.050 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000102357564 554915758 /nfs/dbraw/zinc/91/57/58/554915758.db2.gz PYQVQURRIODVGI-MFMCTBQISA-N 2 2 594.722 5.823 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000102357564 554915761 /nfs/dbraw/zinc/91/57/61/554915761.db2.gz PYQVQURRIODVGI-MFMCTBQISA-N 2 2 594.722 5.823 50 0 KKAALP CCOc1ccc(C(=O)[C@H](CCCC[C@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OCC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000102641900 554990771 /nfs/dbraw/zinc/99/07/71/554990771.db2.gz NEWHSSOZKBYZPX-VSGBNLITSA-N 2 2 552.800 7.119 50 0 KKAALP CSc1cccc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102703028 555013301 /nfs/dbraw/zinc/01/33/01/555013301.db2.gz OUYLUQBQMQEQJK-WXVAWEFUSA-N 2 2 548.719 6.067 50 0 KKAALP CSc1cccc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102703028 555013303 /nfs/dbraw/zinc/01/33/03/555013303.db2.gz OUYLUQBQMQEQJK-WXVAWEFUSA-N 2 2 548.719 6.067 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000102705688 555014512 /nfs/dbraw/zinc/01/45/12/555014512.db2.gz DKCIAIOYRPTCCY-MFMCTBQISA-N 2 2 526.725 5.435 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000102705688 555014516 /nfs/dbraw/zinc/01/45/16/555014516.db2.gz DKCIAIOYRPTCCY-MFMCTBQISA-N 2 2 526.725 5.435 50 0 KKAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247874540 572247598 /nfs/dbraw/zinc/24/75/98/572247598.db2.gz SKAMYPCUDVRBKN-PMERELPUSA-N 2 2 648.649 6.934 50 0 KKAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247874540 572247600 /nfs/dbraw/zinc/24/76/00/572247600.db2.gz SKAMYPCUDVRBKN-PMERELPUSA-N 2 2 648.649 6.934 50 0 KKAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247893600 572248693 /nfs/dbraw/zinc/24/86/93/572248693.db2.gz ZCMYVMHDUVYSCO-JGCGQSQUSA-N 2 2 618.225 6.884 50 0 KKAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247893600 572248696 /nfs/dbraw/zinc/24/86/96/572248696.db2.gz ZCMYVMHDUVYSCO-JGCGQSQUSA-N 2 2 618.225 6.884 50 0 KKAALP CC[NH+](CC)c1ccc(Nc2nc(Nc3ccc([NH+](CC)CC)cc3)nc(Sc3nc4ccccc4s3)n2)cc1 ZINC000001830023 551711274 /nfs/dbraw/zinc/71/12/74/551711274.db2.gz OTSTWSJCCLACGB-UHFFFAOYSA-N 2 2 570.792 7.812 50 0 KKAALP O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)Nc1nonc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004064738 552431899 /nfs/dbraw/zinc/43/18/99/552431899.db2.gz DENCTFKVBXQEFA-UHFFFAOYSA-N 2 2 574.685 5.351 50 0 KKAALP O=C(c1ccc(F)cc1)[C@H](CCCCCC[C@H](C[NH+]1CCOCC1)C(=O)c1ccc(F)cc1)C[NH+]1CCOCC1 ZINC000033354610 553930530 /nfs/dbraw/zinc/93/05/30/553930530.db2.gz FFACPLKHJXURMY-VSGBNLITSA-N 2 2 556.694 5.268 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000098019870 554115070 /nfs/dbraw/zinc/11/50/70/554115070.db2.gz IHDPHBAPJQQVQX-UHFFFAOYSA-N 2 2 618.847 7.238 50 0 KKAALP C[NH+](C)CCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000098019870 554115071 /nfs/dbraw/zinc/11/50/71/554115071.db2.gz IHDPHBAPJQQVQX-UHFFFAOYSA-N 2 2 618.847 7.238 50 0 KKAALP CSc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccn3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000101889578 554846199 /nfs/dbraw/zinc/84/61/99/554846199.db2.gz NCLFWVRMIBSWFW-QABMSTFYSA-N 2 2 597.751 6.254 50 0 KKAALP CSc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccn3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000101889578 554846200 /nfs/dbraw/zinc/84/62/00/554846200.db2.gz NCLFWVRMIBSWFW-QABMSTFYSA-N 2 2 597.751 6.254 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000150461434 571506393 /nfs/dbraw/zinc/50/63/93/571506393.db2.gz SGPJEDCZVQMDEQ-UHFFFAOYSA-N 2 2 658.912 8.162 50 0 KKAALP O=C(NCC[NH+]1CCCCC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000150461434 571506394 /nfs/dbraw/zinc/50/63/94/571506394.db2.gz SGPJEDCZVQMDEQ-UHFFFAOYSA-N 2 2 658.912 8.162 50 0 KKAALP O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247807966 572245408 /nfs/dbraw/zinc/24/54/08/572245408.db2.gz CJCLMPDAIYLPHE-UHFFFAOYSA-N 2 2 648.649 6.934 50 0 KKAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247874543 572247552 /nfs/dbraw/zinc/24/75/52/572247552.db2.gz SKAMYPCUDVRBKN-SSEXGKCCSA-N 2 2 648.649 6.934 50 0 KKAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000247874543 572247554 /nfs/dbraw/zinc/24/75/54/572247554.db2.gz SKAMYPCUDVRBKN-SSEXGKCCSA-N 2 2 648.649 6.934 50 0 KKAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1)Cc1cccc2ccccc21 ZINC000102709414 1069865416 /nfs/dbraw/zinc/86/54/16/1069865416.db2.gz NOQMCLMOJOCLQS-UHFFFAOYSA-N 2 2 537.660 5.037 50 0 KKAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1)Cc1cccc2ccccc21 ZINC000102709414 1069865434 /nfs/dbraw/zinc/86/54/34/1069865434.db2.gz NOQMCLMOJOCLQS-UHFFFAOYSA-N 2 2 537.660 5.037 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@@H]32)ccc1Cl ZINC000195529394 1071082412 /nfs/dbraw/zinc/08/24/12/1071082412.db2.gz LRGYBFLJIOVOAW-JKUGMWFDSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)ccc1Cl ZINC000195529394 1071082429 /nfs/dbraw/zinc/08/24/29/1071082429.db2.gz LRGYBFLJIOVOAW-JKUGMWFDSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)c1 ZINC000195529394 1071082436 /nfs/dbraw/zinc/08/24/36/1071082436.db2.gz LRGYBFLJIOVOAW-JKUGMWFDSA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@@H]32)c1 ZINC000195529394 1071082447 /nfs/dbraw/zinc/08/24/47/1071082447.db2.gz LRGYBFLJIOVOAW-JKUGMWFDSA-N 2 2 724.327 6.654 50 0 KKAALP CCCCOc1ccc(C(=O)[C@@H](CCCC[C@@H](C(=O)c2ccc(OCCCC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000006480866 552593691 /nfs/dbraw/zinc/59/36/91/552593691.db2.gz DINSPUUPUIEDHY-TYHGNQNSSA-N 2 2 604.876 8.379 50 0 KKAALP CCCCOc1ccc(C(=O)[C@@H](CCCC[C@H](C(=O)c2ccc(OCCCC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000006480870 552593728 /nfs/dbraw/zinc/59/37/28/552593728.db2.gz DINSPUUPUIEDHY-LQFQNGICSA-N 2 2 604.876 8.379 50 0 KKAALP COc1ccc(C(=O)[C@H](CCCC[C@@H](C(=O)c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000006924864 552979910 /nfs/dbraw/zinc/97/99/10/552979910.db2.gz ANEOWZUFSWJGOE-KYJUHHDHSA-N 2 2 520.714 6.039 50 0 KKAALP COc1ccc(C(=O)[C@@H](CCCC[C@@H](C(=O)c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000006924859 552979932 /nfs/dbraw/zinc/97/99/32/552979932.db2.gz ANEOWZUFSWJGOE-RNPORBBMSA-N 2 2 520.714 6.039 50 0 KKAALP C[NH+](C)CCCNc1nc(CN2CC[NH+](C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc21 ZINC000095571597 553705096 /nfs/dbraw/zinc/70/50/96/553705096.db2.gz NCAJLQDPTZBGJV-UHFFFAOYSA-N 2 2 563.577 6.207 50 0 in-vitro KKAALP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021162958 553708999 /nfs/dbraw/zinc/70/89/99/553708999.db2.gz VFNCNNXEBYUUKP-MHZLTWQESA-N 2 2 501.719 5.380 50 0 KKAALP CC[C@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021162958 553709002 /nfs/dbraw/zinc/70/90/02/553709002.db2.gz VFNCNNXEBYUUKP-MHZLTWQESA-N 2 2 501.719 5.380 50 0 KKAALP O=C(C1CC[NH+](Cc2c(F)cccc2Cl)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023382031 553774762 /nfs/dbraw/zinc/77/47/62/553774762.db2.gz WRNWBZMVRTVYEM-UHFFFAOYSA-N 2 2 506.065 5.625 50 0 KKAALP CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)CC3)c(C)o2)cc1 ZINC000101449999 554775436 /nfs/dbraw/zinc/77/54/36/554775436.db2.gz MXLYXHSIBVIHTR-UHFFFAOYSA-N 2 2 550.147 5.016 50 0 KKAALP COC(=O)CC[C@H]1C[N@H+](Cc2c[nH]nc2-c2ccc(OC)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102122804 554884005 /nfs/dbraw/zinc/88/40/05/554884005.db2.gz RPVJJZRHUWLPCU-NEKDWFFYSA-N 2 2 585.671 5.070 50 0 KKAALP COC(=O)CC[C@H]1C[N@@H+](Cc2c[nH]nc2-c2ccc(OC)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102122804 554884009 /nfs/dbraw/zinc/88/40/09/554884009.db2.gz RPVJJZRHUWLPCU-NEKDWFFYSA-N 2 2 585.671 5.070 50 0 KKAALP COc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102299273 554908186 /nfs/dbraw/zinc/90/81/86/554908186.db2.gz RFYKGMBYUGOKGL-SUYBVONHSA-N 2 2 580.695 6.146 50 0 KKAALP COc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102299273 554908188 /nfs/dbraw/zinc/90/81/88/554908188.db2.gz RFYKGMBYUGOKGL-SUYBVONHSA-N 2 2 580.695 6.146 50 0 KKAALP COc1ccc(CNC(=O)CC[C@H]2C[N@H+](Cc3cccc(Cl)c3)CC[C@H]2[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000102684141 555006671 /nfs/dbraw/zinc/00/66/71/555006671.db2.gz LCSGFXWGJVHZAT-QCENPCRXSA-N 2 2 591.196 5.467 50 0 KKAALP COc1ccc(CNC(=O)CC[C@H]2C[N@@H+](Cc3cccc(Cl)c3)CC[C@H]2[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000102684141 555006674 /nfs/dbraw/zinc/00/66/74/555006674.db2.gz LCSGFXWGJVHZAT-QCENPCRXSA-N 2 2 591.196 5.467 50 0 KKAALP C[NH+]1CCN(C[C@@H](O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OC[C@@H](O)CN4CC[NH+](C)CC4)c(Br)c3)cc2Br)CC1 ZINC000150477108 562843446 /nfs/dbraw/zinc/84/34/46/562843446.db2.gz ZRCYESYLJMBTMQ-PSWAGMNNSA-N 2 2 856.333 5.037 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc1C[C@@H]3[NH+](C)CC2 ZINC000165710147 562850308 /nfs/dbraw/zinc/85/03/08/562850308.db2.gz DRACRVAKPKYPSB-VMPREFPWSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc1C[C@@H]3[NH+](C)CC2 ZINC000165710147 562850309 /nfs/dbraw/zinc/85/03/09/562850309.db2.gz DRACRVAKPKYPSB-VMPREFPWSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@@H]3[N@H+](C)CC2 ZINC000165710147 562850310 /nfs/dbraw/zinc/85/03/10/562850310.db2.gz DRACRVAKPKYPSB-VMPREFPWSA-N 2 2 682.814 6.760 50 0 KKAALP COc1cc2c3c(c1O)-c1cc(OC)c(Oc4cc(OC)c(OC)cc4C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc1C[C@@H]3[N@@H+](C)CC2 ZINC000165710147 562850311 /nfs/dbraw/zinc/85/03/11/562850311.db2.gz DRACRVAKPKYPSB-VMPREFPWSA-N 2 2 682.814 6.760 50 0 KKAALP C1CCN(P2(N3CCCC3)=NP(N3CCCC3)(N3CCCC3)=[NH+]P(N3CCCC3)(N3CCCC3)=[NH+]2)C1 ZINC000135697181 571448784 /nfs/dbraw/zinc/44/87/84/571448784.db2.gz QXTBLBAUYVMZCO-UHFFFAOYSA-N 2 2 555.633 6.413 50 0 KKAALP c1ccc2c(c1)ccc1c2-c2c(ccc3ccccc32)CP(CC[NH2+]CC[PH+]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc43)C2)C1 ZINC000150338737 571457102 /nfs/dbraw/zinc/45/71/02/571457102.db2.gz VMLOJVKKOABMEO-UHFFFAOYSA-N 3 2 693.811 12.914 50 0 KKAALP c1ccc2c(c1)ccc1c2-c2c(ccc3ccccc32)C[PH+](CC[NH2+]CC[PH+]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc43)C2)C1 ZINC000150338737 571457105 /nfs/dbraw/zinc/45/71/05/571457105.db2.gz VMLOJVKKOABMEO-UHFFFAOYSA-N 3 2 693.811 12.914 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@H]32)c1 ZINC000150683442 571529036 /nfs/dbraw/zinc/52/90/36/571529036.db2.gz LRGYBFLJIOVOAW-KYDXGADESA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@H]32)c1 ZINC000150683442 571529037 /nfs/dbraw/zinc/52/90/37/571529037.db2.gz LRGYBFLJIOVOAW-KYDXGADESA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@H]32)c1 ZINC000150683442 571529038 /nfs/dbraw/zinc/52/90/38/571529038.db2.gz LRGYBFLJIOVOAW-KYDXGADESA-N 2 2 724.327 6.654 50 0 KKAALP Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccc(C)cc3[C@H]3C[N@H+](C)CC[C@H]32)c1 ZINC000150683442 571529039 /nfs/dbraw/zinc/52/90/39/571529039.db2.gz LRGYBFLJIOVOAW-KYDXGADESA-N 2 2 724.327 6.654 50 0 KKAALP CCCC[NH+](CCCC)CCC[NH2+]Cc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1 ZINC000261491980 572110362 /nfs/dbraw/zinc/11/03/62/572110362.db2.gz NZPFNWPMIGEXST-UHFFFAOYSA-N 2 2 502.534 6.682 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCCC2=CCCCC2)CC1 ZINC000299779051 572136209 /nfs/dbraw/zinc/13/62/09/572136209.db2.gz JKYINRMMXGMELH-IGYGKHONSA-N 2 2 579.229 6.148 50 0 KKAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCCC2=CCCCC2)CC1 ZINC000299779051 572136211 /nfs/dbraw/zinc/13/62/11/572136211.db2.gz JKYINRMMXGMELH-IGYGKHONSA-N 2 2 579.229 6.148 50 0 KKAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247864520 572246893 /nfs/dbraw/zinc/24/68/93/572246893.db2.gz NZCXCVFOHKFAFN-RUZDIDTESA-N 2 2 572.551 5.344 50 0 KKAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247864520 572246894 /nfs/dbraw/zinc/24/68/94/572246894.db2.gz NZCXCVFOHKFAFN-RUZDIDTESA-N 2 2 572.551 5.344 50 0 KKAALP CC(C)(C)OC[C@@H](O)C[NH+]1CCC([NH+]2CCC(N(C(=O)C3CCCCC3)c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000252501888 572261812 /nfs/dbraw/zinc/26/18/12/572261812.db2.gz UKLJBKKXUYJXOV-SANMLTNESA-N 2 2 568.725 5.119 50 0 KKAALP C[C@@H]1CN(C(=O)[C@H]2CCC[NH+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[N@H+]1Cc1ccccc1 ZINC000253604365 572300804 /nfs/dbraw/zinc/30/08/04/572300804.db2.gz UENGATVDXBEDDZ-HFASVGIHSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@H]2CCC[NH+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[N@@H+]1Cc1ccccc1 ZINC000253604365 572300805 /nfs/dbraw/zinc/30/08/05/572300805.db2.gz UENGATVDXBEDDZ-HFASVGIHSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[NH+]1Cc1ccccc1 ZINC000253604365 572300806 /nfs/dbraw/zinc/30/08/06/572300806.db2.gz UENGATVDXBEDDZ-HFASVGIHSA-N 2 2 570.181 6.071 50 0 KKAALP C[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)C[C@H](C)[NH+]1Cc1ccccc1 ZINC000253604365 572300807 /nfs/dbraw/zinc/30/08/07/572300807.db2.gz UENGATVDXBEDDZ-HFASVGIHSA-N 2 2 570.181 6.071 50 0 KKAALP