smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000409181379 1070598647 /nfs/dbraw/zinc/59/86/47/1070598647.db2.gz BTHGAHKSGKCQDS-UHFFFAOYSA-N 1 1 539.701 5.368 40 0 KKABMO CC1(C)OC[C@H](CC[N@H+]2CCCC[C@H]2C(=O)N2CCC(c3cccc(Nc4ncc(Cl)s4)n3)CC2)O1 ZINC000585263304 1070986956 /nfs/dbraw/zinc/98/69/56/1070986956.db2.gz BDXCJJOXVIEZNU-FPOVZHCZSA-N 1 1 534.126 5.037 40 0 KKABMO CC1(C)OC[C@@H](CC[N@H+]2CCCC[C@H]2C(=O)N2CCC(c3cccc(Nc4ncc(Cl)s4)n3)CC2)O1 ZINC000585263303 1070987019 /nfs/dbraw/zinc/98/70/19/1070987019.db2.gz BDXCJJOXVIEZNU-CTNGQTDRSA-N 1 1 534.126 5.037 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OC ZINC000585272231 1071024370 /nfs/dbraw/zinc/02/43/70/1071024370.db2.gz RHZXRLRQLZRIOD-LJAQVGFWSA-N 1 1 562.538 6.026 40 0 KKABMO CCc1nccn1CCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OC ZINC000585271159 1071025526 /nfs/dbraw/zinc/02/55/26/1071025526.db2.gz KNHYDTPRJAPRCT-MUUNZHRXSA-N 1 1 548.511 5.636 40 0 KKABMO Cc1cnn(CCCOc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 ZINC000585274756 1071030558 /nfs/dbraw/zinc/03/05/58/1071030558.db2.gz ZAZLOGDTMMMRGJ-MHZLTWQESA-N 1 1 518.485 5.763 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cccn1 ZINC000585274813 1071030655 /nfs/dbraw/zinc/03/06/55/1071030655.db2.gz OLXAAYWQONGBBQ-MHZLTWQESA-N 1 1 534.484 5.464 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1ccnc1C ZINC000585272829 1071027760 /nfs/dbraw/zinc/02/77/60/1071027760.db2.gz XJBAADVXTQZVBM-PMERELPUSA-N 1 1 507.675 5.082 40 0 KKABMO Cc1cnn(CCCOc2cccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)c1 ZINC000585272822 1071028000 /nfs/dbraw/zinc/02/80/00/1071028000.db2.gz OVARECKYGUHMEX-MHZLTWQESA-N 1 1 518.485 5.763 40 0 KKABMO Cn1c2ccccc2n(CCOc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1=O ZINC000585274337 1071031637 /nfs/dbraw/zinc/03/16/37/1071031637.db2.gz VWZTYOMNNKUCOF-SSEXGKCCSA-N 1 1 570.517 5.522 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc(C)cn1 ZINC000585275018 1071032250 /nfs/dbraw/zinc/03/22/50/1071032250.db2.gz TYZGEBAPPNAHHN-NDEPHWFRSA-N 1 1 514.066 5.037 40 0 KKABMO Cc1cnn(CCOc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 ZINC000585273693 1071033717 /nfs/dbraw/zinc/03/37/17/1071033717.db2.gz QJDDTAAYKIQQOE-SANMLTNESA-N 1 1 504.458 5.373 40 0 KKABMO CO[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)CC1 ZINC000585280300 1071036521 /nfs/dbraw/zinc/03/65/21/1071036521.db2.gz MGZBKPKQRSXYLY-SSEXGKCCSA-N 1 1 508.634 5.215 40 0 KKABMO Cc1ccc(=O)n(CCCOc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 ZINC000585280546 1071035918 /nfs/dbraw/zinc/03/59/18/1071035918.db2.gz PLDZDMXCBVEKJG-LJAQVGFWSA-N 1 1 545.507 5.729 40 0 KKABMO Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)cc(C)c1Cl ZINC000585279656 1071037812 /nfs/dbraw/zinc/03/78/12/1071037812.db2.gz FKNNRVHCKKDXHG-GDLZYMKVSA-N 1 1 512.094 5.762 40 0 KKABMO Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCCn4cc(Cl)cn4)cc3)C2)cc(C)c1Cl ZINC000585279690 1071038441 /nfs/dbraw/zinc/03/84/41/1071038441.db2.gz FTKRWNVTHAOKLV-AREMUKBSSA-N 1 1 504.458 5.292 40 0 KKABMO Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC(C)C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370300 1071307281 /nfs/dbraw/zinc/30/72/81/1071307281.db2.gz YUSWANZJNLVLKL-YUIGLEDNSA-N 1 1 568.673 6.764 40 0 KKABMO Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370300 1071307294 /nfs/dbraw/zinc/30/72/94/1071307294.db2.gz YUSWANZJNLVLKL-YUIGLEDNSA-N 1 1 568.673 6.764 40 0 KKABMO Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370300 1071307308 /nfs/dbraw/zinc/30/73/08/1071307308.db2.gz YUSWANZJNLVLKL-YUIGLEDNSA-N 1 1 568.673 6.764 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000408710435 1071508267 /nfs/dbraw/zinc/50/82/67/1071508267.db2.gz OGXJOUKBPPODSV-UHFFFAOYSA-N 1 1 604.453 6.803 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000409004662 1071632173 /nfs/dbraw/zinc/63/21/73/1071632173.db2.gz PTJHEIMCDWAECY-UHFFFAOYSA-N 1 1 622.618 6.427 40 0 KKABMO O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409051160 1071954164 /nfs/dbraw/zinc/95/41/64/1071954164.db2.gz AZVCERUIUFRRHU-UHFFFAOYSA-N 1 1 566.938 5.182 40 0 KKABMO O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409060697 1072032844 /nfs/dbraw/zinc/03/28/44/1072032844.db2.gz TVWSOVYLIQXRCZ-UHFFFAOYSA-N 1 1 643.036 6.772 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000409367194 1072571243 /nfs/dbraw/zinc/57/12/43/1072571243.db2.gz JVASEPJVUVCJOO-UHFFFAOYSA-N 1 1 553.728 5.662 40 0 KKABMO Cc1ccccc1CN(c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000409166007 1072651637 /nfs/dbraw/zinc/65/16/37/1072651637.db2.gz BXBIPWPDGBNQGH-UHFFFAOYSA-N 1 1 553.728 5.509 40 0 KKABMO Fc1cccc(COc2c(Br)cc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)c1 ZINC000409370639 1072652462 /nfs/dbraw/zinc/65/24/62/1072652462.db2.gz CPNCURKSZXKUQU-UHFFFAOYSA-N 1 1 578.345 6.423 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000409369595 1072657374 /nfs/dbraw/zinc/65/73/74/1072657374.db2.gz QKZXGTYWBFPAPK-UHFFFAOYSA-N 1 1 525.512 5.838 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccc(Cl)cc1 ZINC000409367654 1072669921 /nfs/dbraw/zinc/66/99/21/1072669921.db2.gz CRWWDLCZVOIICN-UHFFFAOYSA-N 1 1 545.930 6.183 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(C)c(C)c1 ZINC000409392254 1072726298 /nfs/dbraw/zinc/72/62/98/1072726298.db2.gz QPFTXUYJCBNWLX-UHFFFAOYSA-N 1 1 597.781 5.750 40 0 KKABMO O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409410550 1072804290 /nfs/dbraw/zinc/80/42/90/1072804290.db2.gz NXLZBAALSGBWIF-JGCGQSQUSA-N 1 1 537.685 5.601 40 0 KKABMO Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000409410352 1072804410 /nfs/dbraw/zinc/80/44/10/1072804410.db2.gz MQYSRBFAHVBVIE-UHFFFAOYSA-N 1 1 525.674 5.343 40 0 KKABMO O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCC[NH+]1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000000885645 551557600 /nfs/dbraw/zinc/55/76/00/551557600.db2.gz TUOLZOXQZKPVMM-NDEPHWFRSA-N 1 1 534.726 5.098 40 0 KKABMO CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000001448846 551674553 /nfs/dbraw/zinc/67/45/53/551674553.db2.gz LHDIIALGPHQPIM-MHZLTWQESA-N 1 1 517.720 6.844 40 0 KKABMO COc1cc2ccnc([C@@]3(OC(=O)c4ccccc4)CC[N@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4C3)c2cc1OC ZINC000001562494 551684332 /nfs/dbraw/zinc/68/43/32/551684332.db2.gz BFWMMRHBHRTHRY-OOOSNSGVSA-N 1 1 554.643 5.715 40 0 KKABMO O=C(CCC[N@@H+]1CC=C(c2ccccc2)CC1)c1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 ZINC000001688504 551689365 /nfs/dbraw/zinc/68/93/65/551689365.db2.gz FGQVUHMRVCTDDD-UHFFFAOYSA-N 1 1 515.097 6.580 40 0 KKABMO CC1(C)[C@@H]2CC[C@@]1(C)C[N@@H+](C[C@H](O)Cn1c3ccc(Br)cc3c3cc(Br)ccc31)C2 ZINC000002311929 552090968 /nfs/dbraw/zinc/09/09/68/552090968.db2.gz UDLROHGIZGZBJH-GSQWSPMESA-N 1 1 534.336 6.439 40 0 KKABMO COc1ccc([C@H]2C[C@@H](OC(=O)CCc3ccc(OCc4ccccc4)cc3)C[C@H]3CCCC[N@H+]32)cc1OCc1ccccc1 ZINC000004268343 552455011 /nfs/dbraw/zinc/45/50/11/552455011.db2.gz IHLCKJQSLDCITQ-RXVLXXFNSA-N 1 1 605.775 8.087 40 0 KKABMO COc1ccc([C@H]2C[C@H](OC(=O)CCc3ccc(OCc4ccccc4)cc3)C[C@H]3CCCC[N@H+]32)cc1OCc1ccccc1 ZINC000004268330 552455085 /nfs/dbraw/zinc/45/50/85/552455085.db2.gz IHLCKJQSLDCITQ-ICMREOOQSA-N 1 1 605.775 8.087 40 0 KKABMO COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCCC[C@@H]3CN4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)C[N@@H+]1CC2 ZINC000005411683 552501346 /nfs/dbraw/zinc/50/13/46/552501346.db2.gz BQHXKFJBKHOUMF-JQYHKRKISA-N 1 1 604.788 5.738 40 0 KKABMO COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCCC[C@@H]3CN4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)C[N@H+]1CC2 ZINC000005411683 552501349 /nfs/dbraw/zinc/50/13/49/552501349.db2.gz BQHXKFJBKHOUMF-JQYHKRKISA-N 1 1 604.788 5.738 40 0 KKABMO COc1cc2c(cc1OC)[C@H]1CC(=O)[C@@H](CCCCCC[C@@H]3CN4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)C[N@@H+]1CC2 ZINC000005411688 552501381 /nfs/dbraw/zinc/50/13/81/552501381.db2.gz BQHXKFJBKHOUMF-SQYWJIFTSA-N 1 1 604.788 5.738 40 0 KKABMO COc1cc2c(cc1OC)[C@H]1CC(=O)[C@@H](CCCCCC[C@@H]3CN4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)C[N@H+]1CC2 ZINC000005411688 552501382 /nfs/dbraw/zinc/50/13/82/552501382.db2.gz BQHXKFJBKHOUMF-SQYWJIFTSA-N 1 1 604.788 5.738 40 0 KKABMO CC[N@H+]1CC[C@](O)(c2ccc(Oc3ccc(F)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1 ZINC000005823024 552510337 /nfs/dbraw/zinc/51/03/37/552510337.db2.gz GMXBLSPFZOFZHR-CDZUIXILSA-N 1 1 529.583 6.962 40 0 KKABMO CC1(C)[C@@H]2CC[C@@]1(C)C[N@@H+](C[C@H](O)Cn1c3ccccc3c3cc(I)ccc31)C2 ZINC000006077231 552528478 /nfs/dbraw/zinc/52/84/78/552528478.db2.gz ONISKAOMGDOZDW-MIAKESKMSA-N 1 1 502.440 5.518 40 0 KKABMO CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCCCCC2)cc1 ZINC000006166899 552557501 /nfs/dbraw/zinc/55/75/01/552557501.db2.gz KRYSKUHZXUNJCA-UHFFFAOYSA-N 1 1 623.668 8.523 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196942 552569168 /nfs/dbraw/zinc/56/91/68/552569168.db2.gz PSPWXEWYNLITOG-AREMUKBSSA-N 1 1 504.679 5.554 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196942 552569169 /nfs/dbraw/zinc/56/91/69/552569169.db2.gz PSPWXEWYNLITOG-AREMUKBSSA-N 1 1 504.679 5.554 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064896 553444366 /nfs/dbraw/zinc/44/43/66/553444366.db2.gz UHWWRBBRMDITPC-HHHXNRCGSA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064896 553444367 /nfs/dbraw/zinc/44/43/67/553444367.db2.gz UHWWRBBRMDITPC-HHHXNRCGSA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064955 553444390 /nfs/dbraw/zinc/44/43/90/553444390.db2.gz AROWPMAPHTUOKK-LJAQVGFWSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064955 553444391 /nfs/dbraw/zinc/44/43/91/553444391.db2.gz AROWPMAPHTUOKK-LJAQVGFWSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064884 553444399 /nfs/dbraw/zinc/44/43/99/553444399.db2.gz MGCAHFUYVDMICG-GDLZYMKVSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064884 553444400 /nfs/dbraw/zinc/44/44/00/553444400.db2.gz MGCAHFUYVDMICG-GDLZYMKVSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065114 553444621 /nfs/dbraw/zinc/44/46/21/553444621.db2.gz MORWGSUGVDIAMI-AREMUKBSSA-N 1 1 502.638 5.605 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495886 553462960 /nfs/dbraw/zinc/46/29/60/553462960.db2.gz ITMIPSSIBWRQRQ-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495886 553462962 /nfs/dbraw/zinc/46/29/62/553462962.db2.gz ITMIPSSIBWRQRQ-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 ZINC000013495956 553463567 /nfs/dbraw/zinc/46/35/67/553463567.db2.gz OJYVUKYUTAKYSR-LJAQVGFWSA-N 1 1 528.701 5.923 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 ZINC000013495956 553463568 /nfs/dbraw/zinc/46/35/68/553463568.db2.gz OJYVUKYUTAKYSR-LJAQVGFWSA-N 1 1 528.701 5.923 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495973 553463781 /nfs/dbraw/zinc/46/37/81/553463781.db2.gz NWRSROMWHLWKOH-SANMLTNESA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495973 553463784 /nfs/dbraw/zinc/46/37/84/553463784.db2.gz NWRSROMWHLWKOH-SANMLTNESA-N 1 1 530.673 5.151 40 0 KKABMO COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000013758025 553488591 /nfs/dbraw/zinc/48/85/91/553488591.db2.gz TWXKUKLOLJECQZ-DTXPUJKBSA-N 1 1 525.649 5.287 40 0 KKABMO COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000013758025 553488592 /nfs/dbraw/zinc/48/85/92/553488592.db2.gz TWXKUKLOLJECQZ-DTXPUJKBSA-N 1 1 525.649 5.287 40 0 KKABMO COc1c(F)c(F)c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c(F)c1F ZINC000014291055 553511577 /nfs/dbraw/zinc/51/15/77/553511577.db2.gz QEPMJBNNSBRSDL-UHFFFAOYSA-N 1 1 507.915 5.480 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 ZINC000014291079 553511618 /nfs/dbraw/zinc/51/16/18/553511618.db2.gz SWAGXPDISKOKMF-VQHVLOKHSA-N 1 1 504.845 6.701 40 0 KKABMO COc1c(Cl)cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Cl ZINC000014291048 553511630 /nfs/dbraw/zinc/51/16/30/553511630.db2.gz AZWXGLLOECDUAR-UHFFFAOYSA-N 1 1 504.845 6.230 40 0 KKABMO C[C@@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](OC(=O)c6ccco6)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000070664523 553594407 /nfs/dbraw/zinc/59/44/07/553594407.db2.gz QDRWJGGEHHAYQU-RZVUVFSFSA-N 1 1 523.714 5.344 40 0 KKABMO CCc1cc([C@@H](c2ccc(OC)cc2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218709 553614392 /nfs/dbraw/zinc/61/43/92/553614392.db2.gz HCOVWPYPVZNGOL-SSEXGKCCSA-N 1 1 525.718 6.479 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000019934085 553636061 /nfs/dbraw/zinc/63/60/61/553636061.db2.gz AYDPYVKKGMWBSB-NDEPHWFRSA-N 1 1 517.054 5.538 40 0 KKABMO COc1ccc(Cc2ncc(C[NH+]3CCN(c4ccccc4OC)CC3)c3cc(OC)c(OC)cc32)cc1OC ZINC000072266916 553646825 /nfs/dbraw/zinc/64/68/25/553646825.db2.gz PWZXTLHDGIBNLG-UHFFFAOYSA-N 1 1 543.664 5.191 40 0 in-man KKABMO COc1ccc2c(c1)N[C@]1(CCC[N@@H+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C1)c1cccn1-2 ZINC000072336307 553650950 /nfs/dbraw/zinc/65/09/50/553650950.db2.gz BYQTZZHMAJNZDB-YTTGMZPUSA-N 1 1 513.632 7.093 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)cc1Cl ZINC000020494793 553667342 /nfs/dbraw/zinc/66/73/42/553667342.db2.gz GUOCFUDFWJFYGV-IBGZPJMESA-N 1 1 512.075 5.933 40 0 KKABMO COc1ccc(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[N@H+](C)CC4)c2c1-c1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000082174954 553674188 /nfs/dbraw/zinc/67/41/88/553674188.db2.gz KBEXONGJLNVSDE-KAYWLYCHSA-N 1 1 664.799 7.035 40 0 KKABMO COc1ccc(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)[N@@H+](C)CC4)c2c1-c1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000082174954 553674190 /nfs/dbraw/zinc/67/41/90/553674190.db2.gz KBEXONGJLNVSDE-KAYWLYCHSA-N 1 1 664.799 7.035 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@H]4C2)CCN1C ZINC000085977430 553692583 /nfs/dbraw/zinc/69/25/83/553692583.db2.gz HKAAPKXOAPZXLY-XZWHSSHBSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@H]4C2)CCN1C ZINC000085977430 553692586 /nfs/dbraw/zinc/69/25/86/553692586.db2.gz HKAAPKXOAPZXLY-XZWHSSHBSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2ccc(C(C)C)cc2)n2c3ccccc3nc2N1 ZINC000022829934 553754453 /nfs/dbraw/zinc/75/44/53/553754453.db2.gz UBZHTJRJURXLDS-SSEXGKCCSA-N 1 1 505.666 5.793 40 0 KKABMO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccccc4Cl)cc23)cc1OC ZINC000035533932 554058145 /nfs/dbraw/zinc/05/81/45/554058145.db2.gz ZNKSEADWALSMIP-UHFFFAOYSA-N 1 1 500.986 5.341 40 0 KKABMO CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(COc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000100046695 554193829 /nfs/dbraw/zinc/19/38/29/554193829.db2.gz GMKPPCDSUFZHQY-UHFFFAOYSA-N 1 1 581.069 6.139 40 0 KKABMO COc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000036628182 554228131 /nfs/dbraw/zinc/22/81/31/554228131.db2.gz MYBIHFRDKCLGEG-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036628339 554228456 /nfs/dbraw/zinc/22/84/56/554228456.db2.gz VPZYGYBNVCFFPK-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO O=C(/C=C/c1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000036628304 554228556 /nfs/dbraw/zinc/22/85/56/554228556.db2.gz MBBYFXSHWGFBPD-OVCLIPMQSA-N 1 1 521.571 5.728 40 0 KKABMO COc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)c1 ZINC000036628449 554228821 /nfs/dbraw/zinc/22/88/21/554228821.db2.gz BGMYDEQGPGJBMR-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1 ZINC000036628377 554228886 /nfs/dbraw/zinc/22/88/86/554228886.db2.gz VUYFDOJAILCUQI-DTQAZKPQSA-N 1 1 517.608 5.897 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000036628581 554229169 /nfs/dbraw/zinc/22/91/69/554229169.db2.gz IQGYICUENFGDQZ-WUKNDPDISA-N 1 1 515.617 5.458 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(C)c3)CC2)c1 ZINC000036628506 554229180 /nfs/dbraw/zinc/22/91/80/554229180.db2.gz YRROICFKOPNLSS-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2Cl)c1C ZINC000044871771 554305958 /nfs/dbraw/zinc/30/59/58/554305958.db2.gz YWLYCHIZHGTDHZ-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000054281429 554349117 /nfs/dbraw/zinc/34/91/17/554349117.db2.gz KGCSUWKTCMBMHR-LJAQVGFWSA-N 1 1 511.691 6.537 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371157 554356497 /nfs/dbraw/zinc/35/64/97/554356497.db2.gz RXJFIWOQPOGQGD-MHZLTWQESA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371157 554356502 /nfs/dbraw/zinc/35/65/02/554356502.db2.gz RXJFIWOQPOGQGD-MHZLTWQESA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372361 554357810 /nfs/dbraw/zinc/35/78/10/554357810.db2.gz PSBWRMZXYUFIPF-HHHXNRCGSA-N 1 1 558.727 5.850 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372361 554357816 /nfs/dbraw/zinc/35/78/16/554357816.db2.gz PSBWRMZXYUFIPF-HHHXNRCGSA-N 1 1 558.727 5.850 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000100376576 554360359 /nfs/dbraw/zinc/36/03/59/554360359.db2.gz CLRBSRSXOCNDJO-LJAQVGFWSA-N 1 1 540.643 5.297 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000100376576 554360362 /nfs/dbraw/zinc/36/03/62/554360362.db2.gz CLRBSRSXOCNDJO-LJAQVGFWSA-N 1 1 540.643 5.297 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377378 554360627 /nfs/dbraw/zinc/36/06/27/554360627.db2.gz KMYHWGSDBIDBOY-HHHXNRCGSA-N 1 1 558.727 5.850 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377378 554360628 /nfs/dbraw/zinc/36/06/28/554360628.db2.gz KMYHWGSDBIDBOY-HHHXNRCGSA-N 1 1 558.727 5.850 40 0 KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)CN(C)C4 ZINC000057678766 554364216 /nfs/dbraw/zinc/36/42/16/554364216.db2.gz ZJMYHEVTMWXXMA-IRPSRAIASA-N 1 1 608.735 6.859 40 0 in-vitro KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[N@H+](C)CC2)CN(C)C4 ZINC000057678766 554364211 /nfs/dbraw/zinc/36/42/11/554364211.db2.gz ZJMYHEVTMWXXMA-IRPSRAIASA-N 1 1 608.735 6.859 40 0 in-vitro KKABMO CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000059331779 554391024 /nfs/dbraw/zinc/39/10/24/554391024.db2.gz XJMSCIZRORVOMO-UHFFFAOYSA-N 1 1 523.102 5.578 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[NH+](Cc1cccc(Cl)c1)C2 ZINC000100493066 554403499 /nfs/dbraw/zinc/40/34/99/554403499.db2.gz QXGJLOJKOPFYOE-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[N@H+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[NH+](Cc1cccc(Cl)c1)C2 ZINC000100493066 554403501 /nfs/dbraw/zinc/40/35/01/554403501.db2.gz QXGJLOJKOPFYOE-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[N@@H+](Cc1cccc(Cl)c1)C2 ZINC000100493066 554403503 /nfs/dbraw/zinc/40/35/03/554403503.db2.gz QXGJLOJKOPFYOE-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[N@H+](Cc1cccc(Cl)c1)C2 ZINC000100493066 554403505 /nfs/dbraw/zinc/40/35/05/554403505.db2.gz QXGJLOJKOPFYOE-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059928711 554476843 /nfs/dbraw/zinc/47/68/43/554476843.db2.gz NUJHKGIGKGPGBG-UHFFFAOYSA-N 1 1 587.717 5.105 40 0 KKABMO COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000059929476 554478050 /nfs/dbraw/zinc/47/80/50/554478050.db2.gz HHIRHOJDYRQVCQ-SSEXGKCCSA-N 1 1 604.172 5.172 40 0 KKABMO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000059929818 554478615 /nfs/dbraw/zinc/47/86/15/554478615.db2.gz QFLHFJMFGRNXIJ-JGCGQSQUSA-N 1 1 597.781 5.217 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Br)cc2)cc1 ZINC000101075570 554577222 /nfs/dbraw/zinc/57/72/22/554577222.db2.gz RQPNYRXGDRZLTB-UHFFFAOYSA-N 1 1 618.597 5.887 40 0 KKABMO O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101103951 554639383 /nfs/dbraw/zinc/63/93/83/554639383.db2.gz SIJYGUZRVMMZIU-UHFFFAOYSA-N 1 1 604.570 5.578 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000101215465 554681125 /nfs/dbraw/zinc/68/11/25/554681125.db2.gz IHQBCIBAHMNLKG-UHFFFAOYSA-N 1 1 545.687 6.537 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000101215559 554681377 /nfs/dbraw/zinc/68/13/77/554681377.db2.gz RNXSPQKDEFONCQ-UHFFFAOYSA-N 1 1 552.078 6.492 40 0 KKABMO COc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215532 554681412 /nfs/dbraw/zinc/68/14/12/554681412.db2.gz ZEHKOZGBJQPOFB-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)c1 ZINC000101215593 554681467 /nfs/dbraw/zinc/68/14/67/554681467.db2.gz DUIKESXRGFQWHO-XNTDXEJSSA-N 1 1 550.062 6.112 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 ZINC000101215701 554681662 /nfs/dbraw/zinc/68/16/62/554681662.db2.gz MSPUMOBDAQIRHG-UHFFFAOYSA-N 1 1 549.650 6.368 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3F)CC2)cc1 ZINC000101215857 554682020 /nfs/dbraw/zinc/68/20/20/554682020.db2.gz ALHPAOILDQUILC-UHFFFAOYSA-N 1 1 551.622 5.353 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(OCC)cc3)CC2)cc1 ZINC000101215875 554682025 /nfs/dbraw/zinc/68/20/25/554682025.db2.gz AMJJGVYDCFMEFR-UHFFFAOYSA-N 1 1 561.686 6.237 40 0 KKABMO O=C(c1ccccc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216029 554682277 /nfs/dbraw/zinc/68/22/77/554682277.db2.gz SOPWOSRODJMJKY-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO O=C(COc1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216078 554682698 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MJKABKKWPFGJJL-UHFFFAOYSA-N 1 1 530.466 5.971 40 0 KKABMO COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)c1 ZINC000224902967 571628382 /nfs/dbraw/zinc/62/83/82/571628382.db2.gz NNWOSTUVGOQDPB-UHFFFAOYSA-N 1 1 529.640 6.565 40 0 KKABMO COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000224912290 571629153 /nfs/dbraw/zinc/62/91/53/571629153.db2.gz UNPBBJNNWKDUBC-UHFFFAOYSA-N 1 1 529.640 6.565 40 0 KKABMO CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000224921506 571630082 /nfs/dbraw/zinc/63/00/82/571630082.db2.gz OZKJDCVIEMCVEE-UHFFFAOYSA-N 1 1 543.667 6.955 40 0 KKABMO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1 ZINC000260828179 571739256 /nfs/dbraw/zinc/73/92/56/571739256.db2.gz MDOIMRCHZUYIBL-IBGZPJMESA-N 1 1 578.949 6.249 40 0 KKABMO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1 ZINC000260828179 571739263 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ZINC000225907328 572081623 /nfs/dbraw/zinc/08/16/23/572081623.db2.gz BHJUEWFERNNSRG-QDPGVEIFSA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000225907328 572081627 /nfs/dbraw/zinc/08/16/27/572081627.db2.gz BHJUEWFERNNSRG-QDPGVEIFSA-N 1 1 552.502 5.359 40 0 KKABMO Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2)c1 ZINC000225936221 572084864 /nfs/dbraw/zinc/08/48/64/572084864.db2.gz FOAUWXLXUOYYOC-UHFFFAOYSA-N 1 1 551.112 5.314 40 0 KKABMO Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000225942162 572085436 /nfs/dbraw/zinc/08/54/36/572085436.db2.gz BOSHUQRHUJYSDU-UHFFFAOYSA-N 1 1 581.782 5.471 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000226015750 572104740 /nfs/dbraw/zinc/10/47/40/572104740.db2.gz OTWCLAPUBONLAI-UHFFFAOYSA-N 1 1 605.975 6.313 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226020136 572106604 /nfs/dbraw/zinc/10/66/04/572106604.db2.gz KZZARIWTNTUYCR-UHFFFAOYSA-N 1 1 591.948 6.004 40 0 KKABMO O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226021980 572106749 /nfs/dbraw/zinc/10/67/49/572106749.db2.gz PEQCHNQLZVJIGX-UHFFFAOYSA-N 1 1 561.466 5.100 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2F)cc1 ZINC000226022624 572107065 /nfs/dbraw/zinc/10/70/65/572107065.db2.gz MFOODYKTFACPLN-UHFFFAOYSA-N 1 1 555.075 5.145 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Cl)cc2Cl)cc1 ZINC000226028493 572108855 /nfs/dbraw/zinc/10/88/55/572108855.db2.gz IBPHYJYUGBXVQQ-UHFFFAOYSA-N 1 1 591.948 5.923 40 0 KKABMO O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226030517 572110027 /nfs/dbraw/zinc/11/00/27/572110027.db2.gz DYIZWPVDVSRBBU-UHFFFAOYSA-N 1 1 591.948 6.004 40 0 KKABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226033094 572110590 /nfs/dbraw/zinc/11/05/90/572110590.db2.gz GUCOIXHIAIZECK-UHFFFAOYSA-N 1 1 605.975 6.047 40 0 KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226038356 572111903 /nfs/dbraw/zinc/11/19/03/572111903.db2.gz RXICLLGDXDVRLW-UHFFFAOYSA-N 1 1 656.817 6.377 40 0 KKABMO Cc1ccc(CN(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000226042416 572112831 /nfs/dbraw/zinc/11/28/31/572112831.db2.gz SSBVKXVXBQVLSF-UHFFFAOYSA-N 1 1 579.166 5.931 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000226050858 572116176 /nfs/dbraw/zinc/11/61/76/572116176.db2.gz ZMCHGPQSIKYVFV-UHFFFAOYSA-N 1 1 573.502 5.282 40 0 KKABMO COc1ccc([C@@H]2C[C@H](OC(=O)CCc3ccc(OCc4ccccc4)cc3)C[C@@H]3CCCC[N@H+]32)cc1OCc1ccccc1 ZINC000226326038 572135778 /nfs/dbraw/zinc/13/57/78/572135778.db2.gz IHLCKJQSLDCITQ-GSGZQRTFSA-N 1 1 605.775 8.087 40 0 KKABMO CCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000408549562 572232390 /nfs/dbraw/zinc/23/23/90/572232390.db2.gz ZXQWGKKUGWEHSC-UHFFFAOYSA-N 1 1 587.717 5.354 40 0 KKABMO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408554650 572242138 /nfs/dbraw/zinc/24/21/38/572242138.db2.gz CZGCJIQVGNGCRT-SSEXGKCCSA-N 1 1 553.728 5.174 40 0 KKABMO O[C@H](COc1cccc2ncccc21)CN1CC[NH+]([C@@H]2c3ccccc3[C@H]3[C@@H](c4ccccc42)C3(F)F)CC1 ZINC000253633624 572301901 /nfs/dbraw/zinc/30/19/01/572301901.db2.gz IHOVFYSQUDPMCN-MTJHCIAXSA-N 1 1 527.615 5.211 40 0 KKABMO O[C@H](COc1cccc2ncccc21)C[NH+]1CCN([C@@H]2c3ccccc3[C@H]3[C@@H](c4ccccc42)C3(F)F)CC1 ZINC000253633624 572301902 /nfs/dbraw/zinc/30/19/02/572301902.db2.gz IHOVFYSQUDPMCN-MTJHCIAXSA-N 1 1 527.615 5.211 40 0 KKABMO O[C@@H](COc1cccc2ncccc21)CN1CC[NH+]([C@@H]2c3ccccc3[C@H]3[C@@H](c4ccccc42)C3(F)F)CC1 ZINC000253633622 572301906 /nfs/dbraw/zinc/30/19/06/572301906.db2.gz IHOVFYSQUDPMCN-CPESPADLSA-N 1 1 527.615 5.211 40 0 in-vitro KKABMO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCN([C@@H]2c3ccccc3[C@H]3[C@@H](c4ccccc42)C3(F)F)CC1 ZINC000253633622 572301907 /nfs/dbraw/zinc/30/19/07/572301907.db2.gz IHOVFYSQUDPMCN-CPESPADLSA-N 1 1 527.615 5.211 40 0 in-vitro KKABMO Cc1cc(OCC2(CC(=O)N3CC[NH+](C)CC3)CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc1Cl ZINC000257238374 572309952 /nfs/dbraw/zinc/30/99/52/572309952.db2.gz HKRYIFNFDILIET-UHFFFAOYSA-N 1 1 568.036 5.013 40 0 KKABMO CC1CCN(Cc2ccc(C(=O)N3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(F)cc3F)C[N@@H+]4Cc3ccccc3)o2)CC1 ZINC000257277839 572313644 /nfs/dbraw/zinc/31/36/44/572313644.db2.gz NZSKSBSXJIUSDJ-MUPNOLHXSA-N 1 1 533.663 5.920 40 0 KKABMO CC1CCN(Cc2ccc(C(=O)N3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(F)cc3F)C[N@H+]4Cc3ccccc3)o2)CC1 ZINC000257277839 572313645 /nfs/dbraw/zinc/31/36/45/572313645.db2.gz NZSKSBSXJIUSDJ-MUPNOLHXSA-N 1 1 533.663 5.920 40 0 KKABMO CC(C)CCC[C@]1(C)Oc2ccc(C(=O)NCc3ccc(C(=O)N(CCC[NH+]4CCOCC4)Cc4cccc(Cl)c4)cc3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000257278923 572313695 /nfs/dbraw/zinc/31/36/95/572313695.db2.gz OEFAPZIAAIWTPX-SXXDNDCDSA-N 1 1 730.390 8.468 40 0 KKABMO C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(C[N@@H+](CCCn3ccnc3)Cc3cccc(F)c3)cc1OC2(C)C ZINC000257332282 572319014 /nfs/dbraw/zinc/31/90/14/572319014.db2.gz XWNYIKZLQQHYKH-GFPVVPEVSA-N 1 1 583.748 7.721 40 0 KKABMO C=C1[NH+]=C(SCc2cccc3ccccc32)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991814 1070358991 /nfs/dbraw/zinc/35/89/91/1070358991.db2.gz QZWMYTBCPBZMMK-VWLOTQADSA-N 1 1 506.624 5.636 40 0 KKABMO CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 ZINC000409051678 1070467447 /nfs/dbraw/zinc/46/74/47/1070467447.db2.gz FONHBDUTKOSHTN-UHFFFAOYSA-N 1 1 523.721 5.770 40 0 KKABMO Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N1CCC([N@@H+](C)C2CCCCC2)CC1 ZINC000585266696 1071001912 /nfs/dbraw/zinc/00/19/12/1071001912.db2.gz LMHGYDXHGCOBBD-UMSFTDKQSA-N 1 1 600.251 7.434 40 0 KKABMO OCC[N@H+](Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000585269872 1071016618 /nfs/dbraw/zinc/01/66/18/1071016618.db2.gz OBIOXKDJIUZQEJ-RUZDIDTESA-N 1 1 513.663 5.119 40 0 KKABMO Cc1noc(C)c1COc1ccc(C[N@@H+](CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)cc1 ZINC000585270505 1071019641 /nfs/dbraw/zinc/01/96/41/1071019641.db2.gz XYCWYSJRQNXEHV-XMMPIXPASA-N 1 1 531.678 5.329 40 0 KKABMO CCc1nccn1CCCOc1cccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585270484 1071019866 /nfs/dbraw/zinc/01/98/66/1071019866.db2.gz DTSLGRKFIYSZHD-MUUNZHRXSA-N 1 1 532.512 6.017 40 0 KKABMO O=C1CCCN1CCCOc1cccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585270087 1071021636 /nfs/dbraw/zinc/02/16/36/1071021636.db2.gz BRXYRWDKHVLMGR-MHZLTWQESA-N 1 1 521.485 5.181 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCCn1ccnc1C ZINC000585271857 1071026295 /nfs/dbraw/zinc/02/62/95/1071026295.db2.gz PBRULVYONHIYKA-SSEXGKCCSA-N 1 1 507.675 5.082 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OC ZINC000585271785 1071023001 /nfs/dbraw/zinc/02/30/01/1071023001.db2.gz OFLPUXDPJPUOOZ-WJOKGBTCSA-N 1 1 521.702 5.682 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCn1ccnc1 ZINC000585271768 1071023078 /nfs/dbraw/zinc/02/30/78/1071023078.db2.gz NXSJBROOJWWLOK-MUUNZHRXSA-N 1 1 514.066 5.037 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCCn1ccnc1C ZINC000585271856 1071026036 /nfs/dbraw/zinc/02/60/36/1071026036.db2.gz PBRULVYONHIYKA-PMERELPUSA-N 1 1 507.675 5.082 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OC ZINC000585272352 1071029566 /nfs/dbraw/zinc/02/95/66/1071029566.db2.gz SJBQFPVEMJKWPJ-SSEXGKCCSA-N 1 1 507.675 5.028 40 0 KKABMO Cc1cc(C)n(CCOc2cccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)n1 ZINC000585273074 1071029919 /nfs/dbraw/zinc/02/99/19/1071029919.db2.gz QQHOAAHNHJLSEE-MHZLTWQESA-N 1 1 518.485 5.682 40 0 KKABMO Cc1cnn(CCCOc2cccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)c1 ZINC000585272821 1071027787 /nfs/dbraw/zinc/02/77/87/1071027787.db2.gz OVARECKYGUHMEX-HHHXNRCGSA-N 1 1 518.485 5.763 40 0 KKABMO CCc1nccn1CCOc1ccc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)cc1OC ZINC000585272641 1071028474 /nfs/dbraw/zinc/02/84/74/1071028474.db2.gz VBSRJXRAYPAHIU-GDLZYMKVSA-N 1 1 511.638 5.122 40 0 KKABMO CO[C@]1(COc2ccc(C)cc2)CCC[N@@H+](Cc2ccc(OCCn3c4ccccc4n(C)c3=O)cc2)CC1 ZINC000585272047 1071032228 /nfs/dbraw/zinc/03/22/28/1071032228.db2.gz FFWALEICWLVFKY-JGCGQSQUSA-N 1 1 529.681 5.178 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cc(C)cn1 ZINC000585273829 1071033006 /nfs/dbraw/zinc/03/30/06/1071033006.db2.gz FEPSJTPIUYUSPV-PMERELPUSA-N 1 1 507.675 5.082 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCN1CCCCCC1=O ZINC000585280272 1071036424 /nfs/dbraw/zinc/03/64/24/1071036424.db2.gz LJWNXLHCWHVICG-WJOKGBTCSA-N 1 1 559.147 5.543 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OC ZINC000585273333 1071033530 /nfs/dbraw/zinc/03/35/30/1071033530.db2.gz ZVYLWDSSPZMNEV-LJAQVGFWSA-N 1 1 528.093 5.291 40 0 KKABMO O=C(Nc1ncnc2c1ncn2[C@@H]1C[N@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1 ZINC000536558925 1071267218 /nfs/dbraw/zinc/26/72/18/1071267218.db2.gz XFQQPEYYQOKYTE-CONSDPRKSA-N 1 1 596.691 5.262 40 0 KKABMO O=C(Nc1ncnc2c1ncn2[C@@H]1C[N@@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1 ZINC000536558925 1071267233 /nfs/dbraw/zinc/26/72/33/1071267233.db2.gz XFQQPEYYQOKYTE-CONSDPRKSA-N 1 1 596.691 5.262 40 0 KKABMO O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408703993 1071441190 /nfs/dbraw/zinc/44/11/90/1071441190.db2.gz HYXSKAPXUGMDBM-UHFFFAOYSA-N 1 1 525.674 5.063 40 0 KKABMO C[C@H](C[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)N[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734119 1071567869 /nfs/dbraw/zinc/56/78/69/1071567869.db2.gz KIITYECIVFWLRE-UEFPSYNTSA-N 1 1 561.513 6.621 40 0 KKABMO C[C@H](CN[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)[NH2+][C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734119 1071567872 /nfs/dbraw/zinc/56/78/72/1071567872.db2.gz KIITYECIVFWLRE-UEFPSYNTSA-N 1 1 561.513 6.621 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2c(F)cccc2Cl)cc1 ZINC000409006959 1071623234 /nfs/dbraw/zinc/62/32/34/1071623234.db2.gz SZIKXASMTZWDJQ-UHFFFAOYSA-N 1 1 606.163 5.912 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)c1 ZINC000409371888 1072648302 /nfs/dbraw/zinc/64/83/02/1072648302.db2.gz LYZLMNDUBNQJAC-UHFFFAOYSA-N 1 1 569.727 5.417 40 0 KKABMO Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000409370934 1072651266 /nfs/dbraw/zinc/65/12/66/1072651266.db2.gz FCUCCXHDOOVSDL-UHFFFAOYSA-N 1 1 555.700 5.108 40 0 KKABMO S=C(c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409370179 1072654825 /nfs/dbraw/zinc/65/48/25/1072654825.db2.gz MJQVHOPDEGMCSD-UHFFFAOYSA-N 1 1 550.349 6.828 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409257114 1073158261 /nfs/dbraw/zinc/15/82/61/1073158261.db2.gz QOUGOOKZBSTNJW-UHFFFAOYSA-N 1 1 517.695 5.213 40 0 KKABMO CCCCCC[N@H+]1CC[C@H]2CC(=O)N(CCc3ccc(OC)cc3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 ZINC001534612822 1073172148 /nfs/dbraw/zinc/17/21/48/1073172148.db2.gz LJSMAAUXDBBRNO-YCVJPRETSA-N 1 1 516.767 5.172 40 0 KKABMO Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H]([C@@H]1F)[N@H+]2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC001542979607 1073173813 /nfs/dbraw/zinc/17/38/13/1073173813.db2.gz HMRMOIPZWJGLDG-ZLILOBPGSA-N 1 1 531.667 5.899 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(C)cc1C ZINC000409252677 1073185115 /nfs/dbraw/zinc/18/51/15/1073185115.db2.gz DGHDAQJOHQGNAK-UHFFFAOYSA-N 1 1 517.695 5.213 40 0 KKABMO CCCC[NH+](CCCC)[C@@H]1NC(SCc2ccccc2)=NC2=C1C1(CCCCC1)Cc1ccccc12 ZINC000026895766 1073204085 /nfs/dbraw/zinc/20/40/85/1073204085.db2.gz BRGIJZSBTRECEZ-PMERELPUSA-N 1 1 501.784 8.025 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl)Nc1cccc(C(F)(F)F)c1 ZINC000409259146 1073241495 /nfs/dbraw/zinc/24/14/95/1073241495.db2.gz XTRKGUWPKQEAEJ-UHFFFAOYSA-N 1 1 548.030 5.870 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000409270423 1073270910 /nfs/dbraw/zinc/27/09/10/1073270910.db2.gz FUASOPIMJPNSRF-UHFFFAOYSA-N 1 1 517.695 5.213 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1cccc(Cl)c1Cl ZINC000409267965 1073287468 /nfs/dbraw/zinc/28/74/68/1073287468.db2.gz YIQPQOGYOCGEGY-UHFFFAOYSA-N 1 1 514.478 5.504 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1ccc(Cl)cc1Cl ZINC000409267778 1073288287 /nfs/dbraw/zinc/28/82/87/1073288287.db2.gz OZCVIWQVJVAOHL-UHFFFAOYSA-N 1 1 514.478 5.504 40 0 KKABMO Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCC(C)CC2)cc1 ZINC000006166785 552556981 /nfs/dbraw/zinc/55/69/81/552556981.db2.gz WPYMVPSELSLBKW-UHFFFAOYSA-N 1 1 600.033 8.325 40 0 KKABMO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(F)cc4)c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000006166795 552556989 /nfs/dbraw/zinc/55/69/89/552556989.db2.gz JJDZULCYLMQRSZ-UHFFFAOYSA-N 1 1 597.605 8.147 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006197036 552569342 /nfs/dbraw/zinc/56/93/42/552569342.db2.gz CITOOSIWNPCQMU-HHHXNRCGSA-N 1 1 512.658 5.097 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006197036 552569345 /nfs/dbraw/zinc/56/93/45/552569345.db2.gz CITOOSIWNPCQMU-HHHXNRCGSA-N 1 1 512.658 5.097 40 0 KKABMO c1ccc(CC[N@@H+]2[C@@H](c3ccccc3)C[C@H](NCc3ccccc3)[C@H](c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000009347632 553244368 /nfs/dbraw/zinc/24/43/68/553244368.db2.gz MTFXVXUBNOYWNP-NAQJMGRXSA-N 1 1 522.736 8.360 40 0 KKABMO c1ccc(CC[N@H+]2[C@@H](c3ccccc3)C[C@H](NCc3ccccc3)[C@H](c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000009347632 553244369 /nfs/dbraw/zinc/24/43/69/553244369.db2.gz MTFXVXUBNOYWNP-NAQJMGRXSA-N 1 1 522.736 8.360 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064272 553443999 /nfs/dbraw/zinc/44/39/99/553443999.db2.gz CFCLCBYKJRLSOP-MHZLTWQESA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064272 553444002 /nfs/dbraw/zinc/44/40/02/553444002.db2.gz CFCLCBYKJRLSOP-MHZLTWQESA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064651 553444306 /nfs/dbraw/zinc/44/43/06/553444306.db2.gz DLSBSMZJBRXVPY-LJAQVGFWSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064651 553444308 /nfs/dbraw/zinc/44/43/08/553444308.db2.gz DLSBSMZJBRXVPY-LJAQVGFWSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065080 553444372 /nfs/dbraw/zinc/44/43/72/553444372.db2.gz YZAUBFJXFUWSIZ-HHHXNRCGSA-N 1 1 514.674 5.474 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064650 553444396 /nfs/dbraw/zinc/44/43/96/553444396.db2.gz DLSBSMZJBRXVPY-GDLZYMKVSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064650 553444397 /nfs/dbraw/zinc/44/43/97/553444397.db2.gz DLSBSMZJBRXVPY-GDLZYMKVSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495845 553462740 /nfs/dbraw/zinc/46/27/40/553462740.db2.gz LCJGUBBFJFTQSK-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495845 553462742 /nfs/dbraw/zinc/46/27/42/553462742.db2.gz LCJGUBBFJFTQSK-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495908 553463230 /nfs/dbraw/zinc/46/32/30/553463230.db2.gz IHNUGWWDVJUVNC-MUUNZHRXSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495908 553463232 /nfs/dbraw/zinc/46/32/32/553463232.db2.gz IHNUGWWDVJUVNC-MUUNZHRXSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495909 553463331 /nfs/dbraw/zinc/46/33/31/553463331.db2.gz IHNUGWWDVJUVNC-NDEPHWFRSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495909 553463333 /nfs/dbraw/zinc/46/33/33/553463333.db2.gz IHNUGWWDVJUVNC-NDEPHWFRSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495903 553463368 /nfs/dbraw/zinc/46/33/68/553463368.db2.gz FAKDLWYOWGCGHG-PMERELPUSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495903 553463371 /nfs/dbraw/zinc/46/33/71/553463371.db2.gz FAKDLWYOWGCGHG-PMERELPUSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495945 553463591 /nfs/dbraw/zinc/46/35/91/553463591.db2.gz ZLOLMKLJOYXQLF-LJAQVGFWSA-N 1 1 520.681 5.684 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495945 553463592 /nfs/dbraw/zinc/46/35/92/553463592.db2.gz ZLOLMKLJOYXQLF-LJAQVGFWSA-N 1 1 520.681 5.684 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 ZINC000013495957 553463658 /nfs/dbraw/zinc/46/36/58/553463658.db2.gz OJYVUKYUTAKYSR-GDLZYMKVSA-N 1 1 528.701 5.923 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 ZINC000013495957 553463659 /nfs/dbraw/zinc/46/36/59/553463659.db2.gz OJYVUKYUTAKYSR-GDLZYMKVSA-N 1 1 528.701 5.923 40 0 KKABMO CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000014277069 553509920 /nfs/dbraw/zinc/50/99/20/553509920.db2.gz PQGBXPMWUHNKEZ-UHFFFAOYSA-N 1 1 509.075 5.188 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=O)c3cc4ccccc4c(Br)c3OC)cc2Cl)CC1 ZINC000014291074 553511586 /nfs/dbraw/zinc/51/15/86/553511586.db2.gz RGYURPJCAKXMHV-UHFFFAOYSA-N 1 1 502.840 5.659 40 0 KKABMO CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]2C[C@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C[C@H]2CC)cc1 ZINC000070670140 553600361 /nfs/dbraw/zinc/60/03/61/553600361.db2.gz KQLDASGMVSYSES-LPIFXMFSSA-N 1 1 628.810 6.895 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1 ZINC000019842714 553623254 /nfs/dbraw/zinc/62/32/54/553623254.db2.gz WTGQVQVBOZXGNR-UHFFFAOYSA-N 1 1 508.687 6.357 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccc(C)cc1 ZINC000019842717 553623303 /nfs/dbraw/zinc/62/33/03/553623303.db2.gz JPYAVYSDMMDKAG-UHFFFAOYSA-N 1 1 522.714 6.665 40 0 KKABMO CC[C@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000072131182 553642632 /nfs/dbraw/zinc/64/26/32/553642632.db2.gz JMEJQHYFAQMBKZ-XIFFEERXSA-N 1 1 541.691 8.185 40 0 in-vitro KKABMO CNC(=O)[C@@H](c1ccccc1)[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1CCc1ccc(C(F)(F)F)cc1 ZINC000072266922 553646878 /nfs/dbraw/zinc/64/68/78/553646878.db2.gz DKMACHNQISHMDN-SHQCIBLASA-N 1 1 512.572 5.742 40 0 KKABMO CNC(=O)[C@@H](c1ccccc1)[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1CCc1ccc(C(F)(F)F)cc1 ZINC000072266922 553646880 /nfs/dbraw/zinc/64/68/80/553646880.db2.gz DKMACHNQISHMDN-SHQCIBLASA-N 1 1 512.572 5.742 40 0 KKABMO CCOC(=O)[C@@]12C[N@@H+](C34CC5CC(CC(C5)C3)C4)C[C@@](C(=O)OCC)(C1=O)[C@@H](c1ccccc1)O[C@H]2c1ccccc1 ZINC000073280798 553652491 /nfs/dbraw/zinc/65/24/91/553652491.db2.gz JKJUPHVYTNXPOR-LHCJVKEASA-N 1 1 571.714 5.452 40 0 KKABMO O=C(Nc1ccc(Cl)cc1)OCC[NH+](CCOC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1 ZINC000090636043 553695265 /nfs/dbraw/zinc/69/52/65/553695265.db2.gz KMDDTZYEJZEESX-UHFFFAOYSA-N 1 1 502.398 6.293 40 0 KKABMO O=C1C2[C@H](c3ccc(F)cc3)N[C@@H](c3ccc(F)cc3)C1[C@@H](c1ccc(F)cc1)[NH2+][C@@H]2c1ccc(F)cc1 ZINC000095470301 553701067 /nfs/dbraw/zinc/70/10/67/553701067.db2.gz CDHIFGHNXCWGNY-GEKRJRFOSA-N 1 1 516.538 6.516 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022430724 553740590 /nfs/dbraw/zinc/74/05/90/553740590.db2.gz NQCDJTMQAISTLN-UHFFFAOYSA-N 1 1 516.667 5.124 40 0 KKABMO COc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)[N@H+]2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000022593920 553747927 /nfs/dbraw/zinc/74/79/27/553747927.db2.gz JKRLPKPFJZYJAE-JHOUSYSJSA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCc3ccccc3C2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022593920 553747930 /nfs/dbraw/zinc/74/79/30/553747930.db2.gz JKRLPKPFJZYJAE-JHOUSYSJSA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCc3ccccc3C2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022593920 553747931 /nfs/dbraw/zinc/74/79/31/553747931.db2.gz JKRLPKPFJZYJAE-JHOUSYSJSA-N 1 1 502.658 6.104 40 0 KKABMO NC(=O)[C@@H]1C[N@@H+](CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000022851754 553760709 /nfs/dbraw/zinc/76/07/09/553760709.db2.gz IWMYIWLIESDFRZ-MHZLTWQESA-N 1 1 604.529 5.266 40 0 in-man KKABMO COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]21 ZINC000097956264 553837402 /nfs/dbraw/zinc/83/74/02/553837402.db2.gz XZLDJIMNFYMIEX-BFLUCZKCSA-N 1 1 536.411 5.702 40 0 KKABMO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C[C@@H]1c2ccccc2CC[N@@H+]1C ZINC000028129063 553837895 /nfs/dbraw/zinc/83/78/95/553837895.db2.gz JDWTZBFJMIQXFA-XMMPIXPASA-N 1 1 506.433 6.981 40 0 KKABMO COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc(OC)c4OC)cc1C[C@@H]3CN(C)C2 ZINC000033354441 553929760 /nfs/dbraw/zinc/92/97/60/553929760.db2.gz GBCVQFRXHFMNCA-VAVYLYDRSA-N 1 1 682.814 6.760 40 0 KKABMO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)C1 ZINC000097981478 553994569 /nfs/dbraw/zinc/99/45/69/553994569.db2.gz CMCLTKJWFAVHRT-WXRBEAFHSA-N 1 1 554.518 6.392 40 0 KKABMO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)C1 ZINC000097981478 553994573 /nfs/dbraw/zinc/99/45/73/553994573.db2.gz CMCLTKJWFAVHRT-WXRBEAFHSA-N 1 1 554.518 6.392 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2C)cc1 ZINC000100096754 554218199 /nfs/dbraw/zinc/21/81/99/554218199.db2.gz RTSXDXFEJPSQNN-UHFFFAOYSA-N 1 1 539.701 5.652 40 0 KKABMO Cc1c2cc3c(cc2oc(=O)c1CC(=O)N1CCCC2=C[C@H]4C[C@H](C[N@H+]5CCCC[C@H]45)[C@@H]21)OC(C)(C)CC3 ZINC000036558940 554225609 /nfs/dbraw/zinc/22/56/09/554225609.db2.gz NFHDIZRXBNYWEX-RCLWPAGBSA-N 1 1 516.682 5.169 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000036628320 554228452 /nfs/dbraw/zinc/22/84/52/554228452.db2.gz SFPWBCMRCMQREU-SFQUDFHCSA-N 1 1 515.617 5.458 40 0 KKABMO COc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000036628455 554228812 /nfs/dbraw/zinc/22/88/12/554228812.db2.gz XKXBFYNRLIVSFW-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1 ZINC000036628447 554228855 /nfs/dbraw/zinc/22/88/55/554228855.db2.gz CMJJGEQSOZXASX-NTCAYCPXSA-N 1 1 517.608 5.897 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 ZINC000036628436 554228903 /nfs/dbraw/zinc/22/89/03/554228903.db2.gz QTFSGVXPTAXBPS-UHFFFAOYSA-N 1 1 531.660 6.147 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(F)cc3)CC2)c1 ZINC000036628430 554228973 /nfs/dbraw/zinc/22/89/73/554228973.db2.gz LJFNGJPLXWRFOE-UHFFFAOYSA-N 1 1 521.596 5.263 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2Cl)c(C)c1 ZINC000044871777 554305930 /nfs/dbraw/zinc/30/59/30/554305930.db2.gz PWZMDJPMZXFFCV-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO CCc1cc([C@@H](c2cccc(OC)c2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000054350375 554349336 /nfs/dbraw/zinc/34/93/36/554349336.db2.gz YLGIHRQYCFWFOS-GDLZYMKVSA-N 1 1 511.691 6.483 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000100377162 554360252 /nfs/dbraw/zinc/36/02/52/554360252.db2.gz LXRLRUJFNDMCJF-SSEXGKCCSA-N 1 1 536.680 5.466 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000100377162 554360254 /nfs/dbraw/zinc/36/02/54/554360254.db2.gz LXRLRUJFNDMCJF-SSEXGKCCSA-N 1 1 536.680 5.466 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100377308 554360259 /nfs/dbraw/zinc/36/02/59/554360259.db2.gz NVULXOVURCQQSK-HHHXNRCGSA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100377308 554360261 /nfs/dbraw/zinc/36/02/61/554360261.db2.gz NVULXOVURCQQSK-HHHXNRCGSA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100377302 554360267 /nfs/dbraw/zinc/36/02/67/554360267.db2.gz NVULXOVURCQQSK-MHZLTWQESA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100377302 554360269 /nfs/dbraw/zinc/36/02/69/554360269.db2.gz NVULXOVURCQQSK-MHZLTWQESA-N 1 1 544.700 5.541 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccc(OC)c(OC)c3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000100377415 554360712 /nfs/dbraw/zinc/36/07/12/554360712.db2.gz UVNBKLJOLBIIDC-MHZLTWQESA-N 1 1 560.699 5.242 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccc(OC)c(OC)c3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000100377415 554360716 /nfs/dbraw/zinc/36/07/16/554360716.db2.gz UVNBKLJOLBIIDC-MHZLTWQESA-N 1 1 560.699 5.242 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 ZINC000100380598 554362779 /nfs/dbraw/zinc/36/27/79/554362779.db2.gz LTNXHGHZSOIQRI-UHFFFAOYSA-N 1 1 537.900 6.176 40 0 KKABMO COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000059331788 554391317 /nfs/dbraw/zinc/39/13/17/554391317.db2.gz FJJZDGDCZUZGFY-OVCLIPMQSA-N 1 1 521.086 5.197 40 0 KKABMO CC(C)c1ccc(C[NH+]2CCc3nc4cc([C@@H]5CCC[N@H+](Cc6ccc(C(C)C)cc6)C5)[n-]n4c(=O)c3C2)cc1 ZINC000100493051 554403544 /nfs/dbraw/zinc/40/35/44/554403544.db2.gz OQXAFGFVOOAPSX-GDLZYMKVSA-N 1 1 537.752 6.620 40 0 KKABMO CC(C)c1ccc(C[NH+]2CCC[C@@H](c3cc4nc5c(c(=O)n4[n-]3)C[N@H+](Cc3ccc(C(C)C)cc3)CC5)C2)cc1 ZINC000100493051 554403546 /nfs/dbraw/zinc/40/35/46/554403546.db2.gz OQXAFGFVOOAPSX-GDLZYMKVSA-N 1 1 537.752 6.620 40 0 KKABMO CC(C)c1ccc(C[NH+]2CCC[C@@H](c3cc4nc5c(c(=O)n4[n-]3)C[N@@H+](Cc3ccc(C(C)C)cc3)CC5)C2)cc1 ZINC000100493051 554403549 /nfs/dbraw/zinc/40/35/49/554403549.db2.gz OQXAFGFVOOAPSX-GDLZYMKVSA-N 1 1 537.752 6.620 40 0 KKABMO Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c(Cl)c1 ZINC000059558971 554407087 /nfs/dbraw/zinc/40/70/87/554407087.db2.gz GPZUETVJCLRANT-UHFFFAOYSA-N 1 1 513.494 5.751 40 0 KKABMO Cc1c2c(c(C)c(C)c1S(=O)(=O)NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)OCC1c3ccccc3-c3ccccc31)OC(C)(C)C2 ZINC000100545637 554413717 /nfs/dbraw/zinc/41/37/17/554413717.db2.gz SXXUIYIKSSZLQR-QHCPKHFHSA-N 1 1 632.783 5.014 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059883421 554460290 /nfs/dbraw/zinc/46/02/90/554460290.db2.gz NCOPWEBPCDALDG-UHFFFAOYSA-N 1 1 547.680 6.451 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000059924705 554475812 /nfs/dbraw/zinc/47/58/12/554475812.db2.gz ZFPQAHBKENJCRT-UHFFFAOYSA-N 1 1 542.583 5.020 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000060016444 554487573 /nfs/dbraw/zinc/48/75/73/554487573.db2.gz MNPFHTQSWPKPCX-UHFFFAOYSA-N 1 1 542.583 5.020 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000060016775 554488567 /nfs/dbraw/zinc/48/85/67/554488567.db2.gz LHGDNCSXMGPIPM-UHFFFAOYSA-N 1 1 577.028 5.673 40 0 KKABMO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101064464 554572014 /nfs/dbraw/zinc/57/20/14/554572014.db2.gz QRJFSCJTYDLBIC-AVKZGCRPSA-N 1 1 576.878 5.426 40 0 KKABMO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101064464 554572015 /nfs/dbraw/zinc/57/20/15/554572015.db2.gz QRJFSCJTYDLBIC-AVKZGCRPSA-N 1 1 576.878 5.426 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000101215563 554681450 /nfs/dbraw/zinc/68/14/50/554681450.db2.gz BXOMZKQKNOCLJF-UHFFFAOYSA-N 1 1 566.105 6.882 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1OC ZINC000101215718 554681646 /nfs/dbraw/zinc/68/16/46/554681646.db2.gz DYJCQTSVDWYWGS-OQLLNIDSSA-N 1 1 563.633 5.606 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(OC)cc3)CC2)cc1 ZINC000101215881 554682257 /nfs/dbraw/zinc/68/22/57/554682257.db2.gz PIYWYKGFDBNEKD-WOJGMQOQSA-N 1 1 559.670 5.857 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000101216086 554682712 /nfs/dbraw/zinc/68/27/12/554682712.db2.gz WCGOZLYVOAGIRL-UHFFFAOYSA-N 1 1 566.105 6.882 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3cccc(C)c3)CC2)c1 ZINC000101216421 554683657 /nfs/dbraw/zinc/68/36/57/554683657.db2.gz SLRKWAGANUGMBM-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO CCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)cc1 ZINC000101216454 554683723 /nfs/dbraw/zinc/68/37/23/554683723.db2.gz XEZCHOGJRUCSJK-UHFFFAOYSA-N 1 1 533.632 5.457 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc4ccccc43)CC2)c1 ZINC000101216411 554683746 /nfs/dbraw/zinc/68/37/46/554683746.db2.gz LCGFFCFWXKMPSP-UHFFFAOYSA-N 1 1 539.639 6.212 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000101216408 554683767 /nfs/dbraw/zinc/68/37/67/554683767.db2.gz KPWNXEFFKAAUKX-UHFFFAOYSA-N 1 1 545.687 6.356 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000101216537 554684015 /nfs/dbraw/zinc/68/40/15/554684015.db2.gz KUNDDIFLXOEJLX-UHFFFAOYSA-N 1 1 558.469 6.365 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000101216607 554684342 /nfs/dbraw/zinc/68/43/42/554684342.db2.gz KHRWUWKQTFPSHD-UHFFFAOYSA-N 1 1 588.495 6.131 40 0 KKABMO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000101773934 554837677 /nfs/dbraw/zinc/83/76/77/554837677.db2.gz STZYTFJPGGDRJD-NDNUOLERSA-N 1 1 517.776 5.251 40 0 KKABMO COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000102737291 555026699 /nfs/dbraw/zinc/02/66/99/555026699.db2.gz TWXKUKLOLJECQZ-DYIKCSJPSA-N 1 1 525.649 5.287 40 0 KKABMO COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000102737291 555026700 /nfs/dbraw/zinc/02/67/00/555026700.db2.gz TWXKUKLOLJECQZ-DYIKCSJPSA-N 1 1 525.649 5.287 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000102769343 555056961 /nfs/dbraw/zinc/05/69/61/555056961.db2.gz GKIKOHDMJGPJMJ-PJAXNWDQSA-N 1 1 542.035 5.062 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000102769343 555056964 /nfs/dbraw/zinc/05/69/64/555056964.db2.gz GKIKOHDMJGPJMJ-PJAXNWDQSA-N 1 1 542.035 5.062 40 0 KKABMO COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103513369 555422740 /nfs/dbraw/zinc/42/27/40/555422740.db2.gz XHJJEFWCVZUQMD-GGVMLGSCSA-N 1 1 526.592 5.677 40 0 KKABMO COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103513369 555422742 /nfs/dbraw/zinc/42/27/42/555422742.db2.gz XHJJEFWCVZUQMD-GGVMLGSCSA-N 1 1 526.592 5.677 40 0 KKABMO COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103513369 555422744 /nfs/dbraw/zinc/42/27/44/555422744.db2.gz XHJJEFWCVZUQMD-GGVMLGSCSA-N 1 1 526.592 5.677 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[N@H+]2C=Cc4ccccc4[C@@H]32)cc1C ZINC000103529600 555429946 /nfs/dbraw/zinc/42/99/46/555429946.db2.gz MGTGKZIWABVXDJ-XPGKHFPBSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[N@@H+]2C=Cc4ccccc4[C@@H]32)cc1C ZINC000103529600 555429950 /nfs/dbraw/zinc/42/99/50/555429950.db2.gz MGTGKZIWABVXDJ-XPGKHFPBSA-N 1 1 531.534 5.476 40 0 KKABMO CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(C3CCCC3)nc(-c3ccncc3)n2)cc1 ZINC000008623444 571360488 /nfs/dbraw/zinc/36/04/88/571360488.db2.gz ILYCSQIHWMYWNZ-OIKPOIBNSA-N 1 1 525.653 5.825 40 0 biogenic,in-vitro KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288041 571361416 /nfs/dbraw/zinc/36/14/16/571361416.db2.gz QYTFWAQAXDFUST-XKEBTDTJSA-N 1 1 623.536 7.764 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000104406029 571380866 /nfs/dbraw/zinc/38/08/66/571380866.db2.gz BMCLUOKRPHZZNQ-UHFFFAOYSA-N 1 1 604.172 5.767 40 0 KKABMO Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222788752 571397742 /nfs/dbraw/zinc/39/77/42/571397742.db2.gz ZWSZPNBFPVSXOY-UHFFFAOYSA-N 1 1 579.122 5.335 40 0 KKABMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Br ZINC000105318124 571400599 /nfs/dbraw/zinc/40/05/99/571400599.db2.gz VDCCURVOCMNLPD-UHFFFAOYSA-N 1 1 587.971 5.950 40 0 KKABMO COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105318287 571400672 /nfs/dbraw/zinc/40/06/72/571400672.db2.gz XVJUVHMNLUOFDV-UHFFFAOYSA-N 1 1 557.489 5.046 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000105318302 571400891 /nfs/dbraw/zinc/40/08/91/571400891.db2.gz QKCIEDBNPBSSPG-UHFFFAOYSA-N 1 1 549.071 6.188 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 ZINC000105318878 571401207 /nfs/dbraw/zinc/40/12/07/571401207.db2.gz UWIKDOHZACYJOF-UXBLZVDNSA-N 1 1 563.938 6.575 40 0 KKABMO CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Br ZINC000105322657 571403138 /nfs/dbraw/zinc/40/31/38/571403138.db2.gz QKSFQCURIBEMDG-UHFFFAOYSA-N 1 1 528.878 6.076 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000105322698 571403240 /nfs/dbraw/zinc/40/32/40/571403240.db2.gz UZIMLHNLBNWQCK-UHFFFAOYSA-N 1 1 524.423 6.967 40 0 KKABMO Cc1cc(C)cc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000106927893 571418647 /nfs/dbraw/zinc/41/86/47/571418647.db2.gz PJZGSIYBHLPJFE-UHFFFAOYSA-N 1 1 553.728 5.433 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2F)cc1 ZINC000107258608 571420007 /nfs/dbraw/zinc/42/00/07/571420007.db2.gz PCXWNKNGKNHVNO-UHFFFAOYSA-N 1 1 557.691 5.263 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2C)c1 ZINC000107575489 571420328 /nfs/dbraw/zinc/42/03/28/571420328.db2.gz UATMBUDXAJENDA-UHFFFAOYSA-N 1 1 553.728 5.960 40 0 KKABMO CCc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000109048430 571428174 /nfs/dbraw/zinc/42/81/74/571428174.db2.gz IHLFKKAMVNUOCI-UHFFFAOYSA-N 1 1 567.755 5.687 40 0 KKABMO Cc1ccccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000109072240 571428273 /nfs/dbraw/zinc/42/82/73/571428273.db2.gz XBRIMVSQQWIYEG-UHFFFAOYSA-N 1 1 539.701 5.124 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000140361872 571455613 /nfs/dbraw/zinc/45/56/13/571455613.db2.gz GXVOZWBMJQQQNP-UHFFFAOYSA-N 1 1 550.684 5.815 40 0 KKABMO O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000150413493 571484740 /nfs/dbraw/zinc/48/47/40/571484740.db2.gz DGPXHQWIZBVPDM-UIOOFZCWSA-N 1 1 684.492 5.424 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cccc(Cl)c1 ZINC000224149992 571486727 /nfs/dbraw/zinc/48/67/27/571486727.db2.gz DUZAMIMWGKRJNJ-UHFFFAOYSA-N 1 1 527.064 6.475 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 ZINC000224197387 571494701 /nfs/dbraw/zinc/49/47/01/571494701.db2.gz ANQDQJZEOFYGSC-UHFFFAOYSA-N 1 1 520.673 6.438 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1C(C)C ZINC000224233586 571502876 /nfs/dbraw/zinc/50/28/76/571502876.db2.gz CPIUOYIRECBBEL-UHFFFAOYSA-N 1 1 534.700 6.945 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CSc1ccc(C)cc1 ZINC000224340779 571525983 /nfs/dbraw/zinc/52/59/83/571525983.db2.gz JULOLTOTKSSATB-UHFFFAOYSA-N 1 1 522.714 6.843 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc(I)ccc1Cl ZINC000161978740 571531969 /nfs/dbraw/zinc/53/19/69/571531969.db2.gz NIQKPZKYGIFBAK-UHFFFAOYSA-N 1 1 625.363 6.047 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 ZINC000224389886 571536121 /nfs/dbraw/zinc/53/61/21/571536121.db2.gz MNVNIJMDAZJQAE-UHFFFAOYSA-N 1 1 543.132 7.188 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C ZINC000224514204 571564169 /nfs/dbraw/zinc/56/41/69/571564169.db2.gz WTVXMFFPMZNYHP-UHFFFAOYSA-N 1 1 562.754 7.509 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000224552654 571572976 /nfs/dbraw/zinc/57/29/76/571572976.db2.gz FPJCEHBIIYDGPF-UHFFFAOYSA-N 1 1 569.727 5.153 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2Cl)c1C ZINC000224663454 571598552 /nfs/dbraw/zinc/59/85/52/571598552.db2.gz TWKXSXKJVZNMAY-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO Cc1ccc(S[C@]2(C[N@@H+]3CCC[C@@H](C)C3)COc3c(Br)cc(Br)cc3C2=O)cc1 ZINC000221892081 571604461 /nfs/dbraw/zinc/60/44/61/571604461.db2.gz SAZHBSVEMUSHAZ-WAIKUNEKSA-N 1 1 539.333 6.358 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1C ZINC000224102354 571610205 /nfs/dbraw/zinc/61/02/05/571610205.db2.gz PRNYUEJRHOFJMN-UHFFFAOYSA-N 1 1 506.646 6.130 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2Cl)c1 ZINC000224822997 571620491 /nfs/dbraw/zinc/62/04/91/571620491.db2.gz MRIGQEIYGWNECM-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO O=C(c1ccccc1-c1ncc(-c2ccc(F)cc2)o1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000224927571 571630846 /nfs/dbraw/zinc/63/08/46/571630846.db2.gz XCDRELDVFNSEKF-UHFFFAOYSA-N 1 1 517.604 6.695 40 0 KKABMO O=C(c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000224945427 571632600 /nfs/dbraw/zinc/63/26/00/571632600.db2.gz GDHFRGFCRUMFHO-UHFFFAOYSA-N 1 1 578.510 7.319 40 0 KKABMO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260822892 571732160 /nfs/dbraw/zinc/73/21/60/571732160.db2.gz BTODGSGZMUKSJS-DWACAAAGSA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260822892 571732164 /nfs/dbraw/zinc/73/21/64/571732164.db2.gz BTODGSGZMUKSJS-DWACAAAGSA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260828459 571739730 /nfs/dbraw/zinc/73/97/30/571739730.db2.gz PIQNLOVMFGRVDR-KDYSTLNUSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260828459 571739735 /nfs/dbraw/zinc/73/97/35/571739735.db2.gz PIQNLOVMFGRVDR-KDYSTLNUSA-N 1 1 538.475 5.316 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000225999973 572099510 /nfs/dbraw/zinc/09/95/10/572099510.db2.gz ARWCBJVDDDJTLT-UHFFFAOYSA-N 1 1 551.112 5.048 40 0 KKABMO Cc1cccc(CN(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000226019529 572106099 /nfs/dbraw/zinc/10/60/99/572106099.db2.gz KAJULAJOOSMFAM-UHFFFAOYSA-N 1 1 571.530 5.659 40 0 KKABMO O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226018801 572106287 /nfs/dbraw/zinc/10/62/87/572106287.db2.gz RGIZFHJGLBWQFP-UHFFFAOYSA-N 1 1 561.466 5.100 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000226050873 572116202 /nfs/dbraw/zinc/11/62/02/572116202.db2.gz GSGUWYVUQDLRNW-UHFFFAOYSA-N 1 1 587.529 5.672 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OC[C@](C[N@@H+]1CCC[C@@H](C)C1)(Sc1ccccc1)C2=O ZINC000227287775 572153474 /nfs/dbraw/zinc/15/34/74/572153474.db2.gz OUUCQJLMIWZHLA-CMJOXMDJSA-N 1 1 539.333 6.358 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000408546543 572223370 /nfs/dbraw/zinc/22/33/70/572223370.db2.gz UFAXUKBDTMSTHX-UHFFFAOYSA-N 1 1 608.591 6.431 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408555486 572243111 /nfs/dbraw/zinc/24/31/11/572243111.db2.gz AYVWLAWUVJFCMB-UHFFFAOYSA-N 1 1 620.569 5.563 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408635570 572292626 /nfs/dbraw/zinc/29/26/26/572292626.db2.gz FBGVLQGGSIKZGJ-UHFFFAOYSA-N 1 1 610.563 6.107 40 0 KKABMO O=C(C(c1ccccc1)c1ccccc1)N1CCCC[C@H]2C[N@@H+](Cc3ccc(N4CCCC4=O)cc3)C[C@H]21 ZINC000257201228 572306375 /nfs/dbraw/zinc/30/63/75/572306375.db2.gz AGULWNCZOLKOCY-MFMCTBQISA-N 1 1 507.678 5.458 40 0 KKABMO CCCc1ccc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)o1 ZINC000257202381 572306597 /nfs/dbraw/zinc/30/65/97/572306597.db2.gz ALMUFXNRPJCRIW-WJOKGBTCSA-N 1 1 523.117 6.904 40 0 KKABMO CC1(C)CC2(CN1S(=O)(=O)c1cccc(Cl)c1)CC[NH+](CC(=O)Nc1ccc3c(c1)CCCC3)CC2 ZINC000257225138 572308734 /nfs/dbraw/zinc/30/87/34/572308734.db2.gz FFAGOMJOGBODTM-UHFFFAOYSA-N 1 1 530.134 5.113 40 0 KKABMO O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CCCC[C@H]1N(CCc1c[nH]c2ccccc12)Cc1ccccc1Cl ZINC000257229876 572309196 /nfs/dbraw/zinc/30/91/96/572309196.db2.gz FZVMQGDTCGSIFI-JFHPUIQFSA-N 1 1 502.102 6.328 40 0 KKABMO O[C@@H]1[C@H](NCc2ccccc2)CCCC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1ccccc1Cl ZINC000257229876 572309198 /nfs/dbraw/zinc/30/91/98/572309198.db2.gz FZVMQGDTCGSIFI-JFHPUIQFSA-N 1 1 502.102 6.328 40 0 KKABMO O[C@@H]1[C@H](NCc2ccccc2)CCCC[C@H]1[N@@H+](CCc1c[nH]c2ccccc12)Cc1ccccc1Cl ZINC000257229876 572309200 /nfs/dbraw/zinc/30/92/00/572309200.db2.gz FZVMQGDTCGSIFI-JFHPUIQFSA-N 1 1 502.102 6.328 40 0 KKABMO Cc1cc(OCC2(CC(=O)N3CC[NH+](C)CC3)CCN(C(=O)c3ccc(-c4ccccc4F)o3)CC2)ccc1Cl ZINC000257243155 572310384 /nfs/dbraw/zinc/31/03/84/572310384.db2.gz IFQWVTSGZYCQIJ-UHFFFAOYSA-N 1 1 568.089 5.513 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)C3(c4ccccc4F)CCCC3)C2)CC1 ZINC000257265824 572312573 /nfs/dbraw/zinc/31/25/73/572312573.db2.gz MAMMXOCMFJLFOC-PMERELPUSA-N 1 1 556.122 5.143 40 0 KKABMO C[NH+]1CCN(Cc2ccc(-c3cn(C(=O)OC(C)(C)C)nc3[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2)CC1 ZINC000257274963 572313411 /nfs/dbraw/zinc/31/34/11/572313411.db2.gz NNKNZUCLWGKTJA-XMMPIXPASA-N 1 1 539.721 5.195 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)C1 ZINC000257298570 572315582 /nfs/dbraw/zinc/31/55/82/572315582.db2.gz RMHYJNGANCBYFL-VSGBNLITSA-N 1 1 537.582 5.613 40 0 KKABMO CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)C[N@@H+](C)C2CCCC2)C1 ZINC000257309103 572316726 /nfs/dbraw/zinc/31/67/26/572316726.db2.gz TZNNAIIEWQHZTM-SSEXGKCCSA-N 1 1 526.121 5.251 40 0 KKABMO Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408675268 572317926 /nfs/dbraw/zinc/31/79/26/572317926.db2.gz GZWJHSSRGOXSIO-UHFFFAOYSA-N 1 1 555.700 5.108 40 0 KKABMO Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408675411 572318032 /nfs/dbraw/zinc/31/80/32/572318032.db2.gz IKJQRENFMYYIRG-UHFFFAOYSA-N 1 1 573.690 5.248 40 0 KKABMO CC(C)Cc1ccc([C@H](C)C(=O)N2CCCC[C@H]3C[N@@H+](Cc4ccc(N5CCCC5=O)cc4)C[C@H]32)cc1 ZINC000257334960 572319280 /nfs/dbraw/zinc/31/92/80/572319280.db2.gz YIACRBQVSTZHQO-QGUTYXHZSA-N 1 1 501.715 5.629 40 0 KKABMO Cc1cnn(C)c1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257334597 572319312 /nfs/dbraw/zinc/31/93/12/572319312.db2.gz YGQAUGUOOZJWPM-GDLZYMKVSA-N 1 1 509.094 5.400 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cccn3C(C)C)C2)ccc1Cl ZINC000257334438 572319345 /nfs/dbraw/zinc/31/93/45/572319345.db2.gz YFWGMKXIDXZIHX-HKBQPEDESA-N 1 1 522.133 6.741 40 0 KKABMO CCc1ccc2c(c1)[C@@H]1O[C@H](CC(=O)N(CCC[NH+]3CCOCC3)Cc3ccc(F)cc3)CC[C@H]1C(C)(C)O2 ZINC000257339525 572319693 /nfs/dbraw/zinc/31/96/93/572319693.db2.gz ZCBXPRGFYLBCDE-WITQPIFISA-N 1 1 538.704 5.537 40 0 KKABMO Cc1cc(OCC2(CC(=O)N3CC[NH+](C)CC3)CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1Cl ZINC000257341151 572319881 /nfs/dbraw/zinc/31/98/81/572319881.db2.gz ZJAREFTXBRQQNE-UHFFFAOYSA-N 1 1 552.037 5.133 40 0 KKABMO CCCCn1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1 ZINC000257343502 572320235 /nfs/dbraw/zinc/32/02/35/572320235.db2.gz ZTGZRJVRXQNHDG-YTTGMZPUSA-N 1 1 551.175 6.663 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)N(C)CC3 ZINC000257453118 572322478 /nfs/dbraw/zinc/32/24/78/572322478.db2.gz JFOOZQIJNIJCOW-FQLXRVMXSA-N 1 1 638.761 6.829 40 0 KKABMO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)Cn3c4ccc(C)cc4c(-c4ccccc4)c3-c3ccccc3)CC2)cc1 ZINC000103380372 1069709115 /nfs/dbraw/zinc/70/91/15/1069709115.db2.gz JSWBHSSGZSBIEB-PMERELPUSA-N 1 1 579.766 5.960 40 0 KKABMO O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408713877 1069735907 /nfs/dbraw/zinc/73/59/07/1069735907.db2.gz BUQHJKCLAJJYLY-RUZDIDTESA-N 1 1 586.585 5.469 40 0 KKABMO O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000409022076 1070399224 /nfs/dbraw/zinc/39/92/24/1070399224.db2.gz DRCAOLJZWMSSBB-UHFFFAOYSA-N 1 1 502.058 5.126 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)c(C)c1 ZINC000409065265 1070481717 /nfs/dbraw/zinc/48/17/17/1070481717.db2.gz FLCFFWAFQZTPHY-UHFFFAOYSA-N 1 1 581.782 5.737 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C ZINC000409265025 1070688199 /nfs/dbraw/zinc/68/81/99/1070688199.db2.gz MGFCRKUAWBIBDX-UHFFFAOYSA-N 1 1 517.695 5.131 40 0 KKABMO S=C(c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409367913 1070891672 /nfs/dbraw/zinc/89/16/72/1070891672.db2.gz JPARJDDBXGEAFC-UHFFFAOYSA-N 1 1 594.800 6.937 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1cccn1 ZINC000585270668 1071018498 /nfs/dbraw/zinc/01/84/98/1071018498.db2.gz HWUVWHCMZKOYTH-SANMLTNESA-N 1 1 520.457 5.074 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OC ZINC000585270206 1071021461 /nfs/dbraw/zinc/02/14/61/1071021461.db2.gz CVXPFORPOPYFMU-SSEXGKCCSA-N 1 1 542.120 5.599 40 0 KKABMO Cc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585271816 1071023417 /nfs/dbraw/zinc/02/34/17/1071023417.db2.gz CWFGNSTWTGKUJI-MHZLTWQESA-N 1 1 518.485 5.763 40 0 KKABMO Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCCn4c5ccccc5n(C)c4=O)cc3)C2)cc(C)c1Cl ZINC000585272759 1071026902 /nfs/dbraw/zinc/02/69/02/1071026902.db2.gz JLRIQUKEOJPNTE-HKBQPEDESA-N 1 1 550.099 5.095 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OC ZINC000585272791 1071026953 /nfs/dbraw/zinc/02/69/53/1071026953.db2.gz WWYFGIUIMJFEOT-HKBQPEDESA-N 1 1 521.702 5.336 40 0 KKABMO Cc1cnn(CCOc2cccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)c1 ZINC000585271897 1071027044 /nfs/dbraw/zinc/02/70/44/1071027044.db2.gz PWFCALHCEOVWJD-AREMUKBSSA-N 1 1 504.458 5.373 40 0 KKABMO Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@@H+](Cc3cccc(OCCCN4CCCCCC4=O)c3)C2)c1 ZINC000585272638 1071027730 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1071308032 /nfs/dbraw/zinc/30/80/32/1071308032.db2.gz XLCPKHNLPVQFHA-UHFFFAOYSA-N 1 1 608.591 6.118 40 0 KKABMO O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714468 1071477098 /nfs/dbraw/zinc/47/70/98/1071477098.db2.gz RIKGXABHDIMKKC-UHFFFAOYSA-N 1 1 586.585 5.469 40 0 KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409003520 1071636645 /nfs/dbraw/zinc/63/66/45/1071636645.db2.gz HTFBGFKVNXPCPY-UHFFFAOYSA-N 1 1 643.036 6.772 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1Cl ZINC000409372373 1072645024 /nfs/dbraw/zinc/64/50/24/1072645024.db2.gz KYIBEZNIPOZGIY-UHFFFAOYSA-N 1 1 501.479 6.074 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000409368718 1072661911 /nfs/dbraw/zinc/66/19/11/1072661911.db2.gz JOAFAOWYDLJTOY-UHFFFAOYSA-N 1 1 543.502 6.059 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1cccc(Cl)c1 ZINC000409367592 1072669403 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O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000409267255 1073196155 /nfs/dbraw/zinc/19/61/55/1073196155.db2.gz MUGLBHRMBPTPPP-UHFFFAOYSA-N 1 1 514.478 5.504 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(Cl)ccc1C ZINC000409267642 1073289104 /nfs/dbraw/zinc/28/91/04/1073289104.db2.gz VIDHXAGTLOVQMT-UHFFFAOYSA-N 1 1 524.086 5.168 40 0 KKABMO COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000001279767 551636381 /nfs/dbraw/zinc/63/63/81/551636381.db2.gz IOHJNHCBHSXXMW-ZYQDXHPFSA-N 1 1 567.951 5.522 40 0 KKABMO COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000001279767 551636383 /nfs/dbraw/zinc/63/63/83/551636383.db2.gz IOHJNHCBHSXXMW-ZYQDXHPFSA-N 1 1 567.951 5.522 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375563 551657340 /nfs/dbraw/zinc/65/73/40/551657340.db2.gz LLQRBLVIBOMISQ-DEOSSOPVSA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375563 551657342 /nfs/dbraw/zinc/65/73/42/551657342.db2.gz LLQRBLVIBOMISQ-DEOSSOPVSA-N 1 1 532.689 5.100 40 0 KKABMO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000001448835 551674604 /nfs/dbraw/zinc/67/46/04/551674604.db2.gz AGZOMYWRROZWDR-HHHXNRCGSA-N 1 1 501.652 6.130 40 0 KKABMO CC[N@H+]1CC[C@@](O)(c2ccc(Oc3ccc(F)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1 ZINC000005823025 552510276 /nfs/dbraw/zinc/51/02/76/552510276.db2.gz GMXBLSPFZOFZHR-XDFJSJKPSA-N 1 1 529.583 6.962 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 ZINC000013063708 553443761 /nfs/dbraw/zinc/44/37/61/553443761.db2.gz DMYMUTOHZDXGPO-MHZLTWQESA-N 1 1 500.647 5.030 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 ZINC000013063708 553443763 /nfs/dbraw/zinc/44/37/63/553443763.db2.gz DMYMUTOHZDXGPO-MHZLTWQESA-N 1 1 500.647 5.030 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495834 553462746 /nfs/dbraw/zinc/46/27/46/553462746.db2.gz CYCNTYVNXQJSFD-GDLZYMKVSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495834 553462748 /nfs/dbraw/zinc/46/27/48/553462748.db2.gz CYCNTYVNXQJSFD-GDLZYMKVSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495809 553462808 /nfs/dbraw/zinc/46/28/08/553462808.db2.gz NIFLYTFOAFDVEB-MHZLTWQESA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495809 553462810 /nfs/dbraw/zinc/46/28/10/553462810.db2.gz NIFLYTFOAFDVEB-MHZLTWQESA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495808 553462815 /nfs/dbraw/zinc/46/28/15/553462815.db2.gz NIFLYTFOAFDVEB-HHHXNRCGSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495808 553462818 /nfs/dbraw/zinc/46/28/18/553462818.db2.gz NIFLYTFOAFDVEB-HHHXNRCGSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495817 553462839 /nfs/dbraw/zinc/46/28/39/553462839.db2.gz UGCUFMSYSXTBNB-NDEPHWFRSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495817 553462840 /nfs/dbraw/zinc/46/28/40/553462840.db2.gz UGCUFMSYSXTBNB-NDEPHWFRSA-N 1 1 506.654 5.262 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013495859 553462999 /nfs/dbraw/zinc/46/29/99/553462999.db2.gz BDQGGDMACHGNBV-GDLZYMKVSA-N 1 1 522.653 5.158 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013495859 553463000 /nfs/dbraw/zinc/46/30/00/553463000.db2.gz BDQGGDMACHGNBV-GDLZYMKVSA-N 1 1 522.653 5.158 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495913 553463296 /nfs/dbraw/zinc/46/32/96/553463296.db2.gz JKDMVFJSQOIPJH-MHZLTWQESA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495913 553463298 /nfs/dbraw/zinc/46/32/98/553463298.db2.gz JKDMVFJSQOIPJH-MHZLTWQESA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495904 553463302 /nfs/dbraw/zinc/46/33/02/553463302.db2.gz KRBDBDSBAQFTBP-AREMUKBSSA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495904 553463305 /nfs/dbraw/zinc/46/33/05/553463305.db2.gz KRBDBDSBAQFTBP-AREMUKBSSA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495950 553463579 /nfs/dbraw/zinc/46/35/79/553463579.db2.gz KTAPDIWQFFIXCQ-SSEXGKCCSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495950 553463580 /nfs/dbraw/zinc/46/35/80/553463580.db2.gz KTAPDIWQFFIXCQ-SSEXGKCCSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495967 553463594 /nfs/dbraw/zinc/46/35/94/553463594.db2.gz CUOXREYGUGJONN-DEOSSOPVSA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495967 553463595 /nfs/dbraw/zinc/46/35/95/553463595.db2.gz CUOXREYGUGJONN-DEOSSOPVSA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495944 553463600 /nfs/dbraw/zinc/46/36/00/553463600.db2.gz ZLOLMKLJOYXQLF-GDLZYMKVSA-N 1 1 520.681 5.684 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495944 553463601 /nfs/dbraw/zinc/46/36/01/553463601.db2.gz ZLOLMKLJOYXQLF-GDLZYMKVSA-N 1 1 520.681 5.684 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495953 553463609 /nfs/dbraw/zinc/46/36/09/553463609.db2.gz FZSFSRUBRRWAJR-HHHXNRCGSA-N 1 1 516.690 5.563 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495953 553463610 /nfs/dbraw/zinc/46/36/10/553463610.db2.gz FZSFSRUBRRWAJR-HHHXNRCGSA-N 1 1 516.690 5.563 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495954 553463625 /nfs/dbraw/zinc/46/36/25/553463625.db2.gz VCXVWGXMWFOGCK-NDEPHWFRSA-N 1 1 514.674 5.533 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495954 553463626 /nfs/dbraw/zinc/46/36/26/553463626.db2.gz VCXVWGXMWFOGCK-NDEPHWFRSA-N 1 1 514.674 5.533 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495969 553463633 /nfs/dbraw/zinc/46/36/33/553463633.db2.gz OCLOBXUZRRUKTD-VWLOTQADSA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495969 553463635 /nfs/dbraw/zinc/46/36/35/553463635.db2.gz OCLOBXUZRRUKTD-VWLOTQADSA-N 1 1 530.673 5.151 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500679 553466045 /nfs/dbraw/zinc/46/60/45/553466045.db2.gz XFSIUPPXOWEMRY-AREMUKBSSA-N 1 1 504.635 5.087 40 0 KKABMO O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000014277085 553509962 /nfs/dbraw/zinc/50/99/62/553509962.db2.gz JKILHMHSHCTTPZ-UHFFFAOYSA-N 1 1 513.494 5.371 40 0 KKABMO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000015441051 553533300 /nfs/dbraw/zinc/53/33/00/553533300.db2.gz OHVFTVGQNFERGI-NDEPHWFRSA-N 1 1 512.679 5.932 40 0 KKABMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC(F)(Cl)CC1)c1ccccc1 ZINC000077285723 553658188 /nfs/dbraw/zinc/65/81/88/553658188.db2.gz NMLZEJRCFABHBR-XAGKTSFCSA-N 1 1 530.132 6.220 40 0 in-vitro KKABMO CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000095547999 553703582 /nfs/dbraw/zinc/70/35/82/553703582.db2.gz DUEWLUKXNJMYIL-LACMMBDSSA-N 1 1 766.980 7.800 40 0 KKABMO CC(C)(C)c1ccc(OC(C)(C)C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000021595705 553714990 /nfs/dbraw/zinc/71/49/90/553714990.db2.gz BLPHPDYNHQLISO-UHFFFAOYSA-N 1 1 520.117 6.756 40 0 KKABMO CC(=O)N1CCC2(CC1)C[C@H](CC(=O)Nc1ccccc1C[N@H+](C)C1CCCCC1)c1ccccc1O2 ZINC000096268124 553731784 /nfs/dbraw/zinc/73/17/84/553731784.db2.gz ILYOJHRZPLKJGZ-VWLOTQADSA-N 1 1 503.687 5.727 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 ZINC000022527100 553744899 /nfs/dbraw/zinc/74/48/99/553744899.db2.gz WPJIOBVLYULRHP-MUUNZHRXSA-N 1 1 517.054 5.538 40 0 KKABMO CCOc1ccc([C@@H]2C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)=C(C)Nc3nc4ccccc4n32)cc1 ZINC000022832010 553755540 /nfs/dbraw/zinc/75/55/40/553755540.db2.gz MZEDXYRWUDZRSS-GDLZYMKVSA-N 1 1 507.638 5.068 40 0 KKABMO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12C(=O)Nc1ccccc12 ZINC000097956565 553839923 /nfs/dbraw/zinc/83/99/23/553839923.db2.gz WPPQNQIKKSVHIQ-HENVOLSHSA-N 1 1 548.042 5.816 40 0 KKABMO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12C(=O)Nc1ccccc12 ZINC000097956565 553839925 /nfs/dbraw/zinc/83/99/25/553839925.db2.gz WPPQNQIKKSVHIQ-HENVOLSHSA-N 1 1 548.042 5.816 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1OC ZINC000097965097 553902879 /nfs/dbraw/zinc/90/28/79/553902879.db2.gz ICQGICRFZJFFFZ-JQIJEIRASA-N 1 1 545.643 5.467 40 0 KKABMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000097981466 553994110 /nfs/dbraw/zinc/99/41/10/553994110.db2.gz OURKDNVLOVJUDH-WQVYSVSKSA-N 1 1 573.568 6.934 40 0 KKABMO Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC000100086434 554209077 /nfs/dbraw/zinc/20/90/77/554209077.db2.gz GSNHKUDZZFZSJB-XDZVQPMWSA-N 1 1 513.677 5.951 40 0 in-man KKABMO O=C(c1cccc2ccccc21)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 ZINC000036628135 554228139 /nfs/dbraw/zinc/22/81/39/554228139.db2.gz FHKULOQMPHGOQQ-UHFFFAOYSA-N 1 1 509.613 6.203 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(F)c3)CC2)cc1 ZINC000036628315 554228484 /nfs/dbraw/zinc/22/84/84/554228484.db2.gz YHLZATVZBJRUGJ-UHFFFAOYSA-N 1 1 507.569 5.198 40 0 KKABMO O=C(COc1ccccc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000036628282 554228582 /nfs/dbraw/zinc/22/85/82/554228582.db2.gz CBTGULVJXHWHKI-UHFFFAOYSA-N 1 1 524.024 5.469 40 0 KKABMO Cc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000036628454 554228919 /nfs/dbraw/zinc/22/89/19/554228919.db2.gz LUIOZJXTQKROIT-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 ZINC000036628442 554228944 /nfs/dbraw/zinc/22/89/44/554228944.db2.gz XRXKWGLSTJJCHT-DTQAZKPQSA-N 1 1 529.644 5.767 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000036628414 554228996 /nfs/dbraw/zinc/22/89/96/554228996.db2.gz DOXRHWOFFWASAT-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036628554 554229150 /nfs/dbraw/zinc/22/91/50/554229150.db2.gz CBUYUZLVNXHDRS-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036628560 554229174 /nfs/dbraw/zinc/22/91/74/554229174.db2.gz NXBCJGDSFCUDTB-UHFFFAOYSA-N 1 1 507.569 5.198 40 0 KKABMO COc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2OC)CC1 ZINC000036628556 554229232 /nfs/dbraw/zinc/22/92/32/554229232.db2.gz VSLLSFDDKINLCG-UHFFFAOYSA-N 1 1 519.605 5.067 40 0 KKABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)cc2)C1 ZINC000038754978 554276359 /nfs/dbraw/zinc/27/63/59/554276359.db2.gz VYZAEODIDVYFKT-JOCHJYFZSA-N 1 1 513.663 6.125 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2Cl)c1 ZINC000044871782 554306050 /nfs/dbraw/zinc/30/60/50/554306050.db2.gz NMVFEKFNJNMCLV-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)c1 ZINC000044874315 554306991 /nfs/dbraw/zinc/30/69/91/554306991.db2.gz LTEMMUJQZZEYSA-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371294 554356865 /nfs/dbraw/zinc/35/68/65/554356865.db2.gz ODZKZDKUPWRCAC-SSEXGKCCSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371294 554356867 /nfs/dbraw/zinc/35/68/67/554356867.db2.gz ODZKZDKUPWRCAC-SSEXGKCCSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100377236 554360274 /nfs/dbraw/zinc/36/02/74/554360274.db2.gz NHWKDRVYLCXHOF-AREMUKBSSA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100377236 554360277 /nfs/dbraw/zinc/36/02/77/554360277.db2.gz NHWKDRVYLCXHOF-AREMUKBSSA-N 1 1 544.700 5.541 40 0 KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[N@H+](C)CC2)CN(C)C4 ZINC000057678769 554364392 /nfs/dbraw/zinc/36/43/92/554364392.db2.gz ZJMYHEVTMWXXMA-VAVYLYDRSA-N 1 1 608.735 6.859 40 0 in-vitro KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[N@@H+](C)CC2)CN(C)C4 ZINC000057678769 554364394 /nfs/dbraw/zinc/36/43/94/554364394.db2.gz ZJMYHEVTMWXXMA-VAVYLYDRSA-N 1 1 608.735 6.859 40 0 in-vitro KKABMO CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000059331797 554391471 /nfs/dbraw/zinc/39/14/71/554391471.db2.gz UEJNHDAIDAMSKA-UHFFFAOYSA-N 1 1 520.674 5.454 40 0 KKABMO C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100612586 554432605 /nfs/dbraw/zinc/43/26/05/554432605.db2.gz JYUGAVUXHOTVPY-JOCHJYFZSA-N 1 1 562.661 6.577 40 0 KKABMO C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100612584 554432666 /nfs/dbraw/zinc/43/26/66/554432666.db2.gz JYUGAVUXHOTVPY-QFIPXVFZSA-N 1 1 562.661 6.577 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059887094 554467992 /nfs/dbraw/zinc/46/79/92/554467992.db2.gz ZPASPYJULQQZEP-UHFFFAOYSA-N 1 1 565.617 6.317 40 0 KKABMO COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC000100822590 554481178 /nfs/dbraw/zinc/48/11/78/554481178.db2.gz AJPXZTKPPINUKN-JSOSNVBQSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000100822590 554481181 /nfs/dbraw/zinc/48/11/81/554481181.db2.gz AJPXZTKPPINUKN-JSOSNVBQSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000060016130 554486520 /nfs/dbraw/zinc/48/65/20/554486520.db2.gz XYNHJIFBOWQEQJ-UHFFFAOYSA-N 1 1 563.001 5.365 40 0 KKABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028874 554496628 /nfs/dbraw/zinc/49/66/28/554496628.db2.gz KMGWTTBMTRRZGJ-IBGZPJMESA-N 1 1 531.600 5.990 40 0 KKABMO COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3)C3C(=O)C2[C@@H](c2cccc(OC)c2)[NH2+][C@H]3c2cccc(OC)c2)c1 ZINC000100931676 554527463 /nfs/dbraw/zinc/52/74/63/554527463.db2.gz CSZKULCODFRMIR-XYWJRZMHSA-N 1 1 564.682 5.994 40 0 KKABMO COc1ccc(CN(Cc2ccc(OC)cc2)C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1 ZINC000067870596 554533811 /nfs/dbraw/zinc/53/38/11/554533811.db2.gz BKQDULDOBDHHIH-LBRLCBGXSA-N 1 1 542.768 6.365 40 0 biogenic,in-vitro KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064456 554571755 /nfs/dbraw/zinc/57/17/55/554571755.db2.gz DSFLXWSYLKLABO-LZEUDMGESA-N 1 1 556.460 5.081 40 0 KKABMO O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101075622 554577249 /nfs/dbraw/zinc/57/72/49/554577249.db2.gz YZZZRYHYFCBCNZ-UHFFFAOYSA-N 1 1 604.570 5.578 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(Br)c2)cc1 ZINC000101103916 554639374 /nfs/dbraw/zinc/63/93/74/554639374.db2.gz IUKOPZKJZWGWKO-UHFFFAOYSA-N 1 1 618.597 5.887 40 0 KKABMO O=C(c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215497 554681460 /nfs/dbraw/zinc/68/14/60/554681460.db2.gz WLRKEGBAGMLOEO-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000101215686 554681675 /nfs/dbraw/zinc/68/16/75/554681675.db2.gz FGOSGZGVJZYULR-UHFFFAOYSA-N 1 1 576.459 6.261 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1 ZINC000101215808 554682005 /nfs/dbraw/zinc/68/20/05/554682005.db2.gz RSLIZVIFYWFOAS-CXUHLZMHSA-N 1 1 550.062 6.112 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1 ZINC000101215865 554682016 /nfs/dbraw/zinc/68/20/16/554682016.db2.gz NHYQCKFEQFJIFJ-UHFFFAOYSA-N 1 1 568.077 5.867 40 0 KKABMO O=C(c1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216049 554682364 /nfs/dbraw/zinc/68/23/64/554682364.db2.gz XKQSTGAHNIITBK-UHFFFAOYSA-N 1 1 562.888 7.010 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc(OC)c1OC ZINC000101216088 554682651 /nfs/dbraw/zinc/68/26/51/554682651.db2.gz HCWFGGPPSXMIEQ-UHFFFAOYSA-N 1 1 584.076 5.729 40 0 KKABMO COc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 ZINC000101216175 554682940 /nfs/dbraw/zinc/68/29/40/554682940.db2.gz XSYPZBXUYIVGGK-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO COc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000101216298 554683168 /nfs/dbraw/zinc/68/31/68/554683168.db2.gz LGTBWQITYXJKJX-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO O=C(c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216245 554683211 /nfs/dbraw/zinc/68/32/11/554683211.db2.gz XPZGTPPDFXIWKQ-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO CCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000101216322 554683483 /nfs/dbraw/zinc/68/34/83/554683483.db2.gz CSZLHSKSEDAQIS-UHFFFAOYSA-N 1 1 538.051 6.102 40 0 KKABMO CC(C)OC(=O)[C@@H]1O[P@](=O)(OC(c2ccccc2)(c2ccccc2)C23CC[NH+](CC2)CC3)O[C@@H]1C(=O)OC(C)C ZINC000102347385 554913421 /nfs/dbraw/zinc/91/34/21/554913421.db2.gz AFXPHJANXRXQPI-ZTRDQFKBSA-N 1 1 571.607 5.228 40 0 KKABMO COc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000102512204 554946747 /nfs/dbraw/zinc/94/67/47/554946747.db2.gz WMPQAORGZVONAJ-AWCRTANDSA-N 1 1 590.518 5.741 40 0 KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769212 555056726 /nfs/dbraw/zinc/05/67/26/555056726.db2.gz YOTKJXYNGWBHAW-BLXACNBASA-N 1 1 527.624 5.471 40 0 KKABMO CCc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000103518448 555423993 /nfs/dbraw/zinc/42/39/93/555423993.db2.gz PJAKLDZWFIABNU-XSHKJCDBSA-N 1 1 556.460 5.026 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)c(OC)c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287978 571361456 /nfs/dbraw/zinc/36/14/56/571361456.db2.gz FRFQVSQWJGZNEN-OSZGUBSQSA-N 1 1 614.698 6.474 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288134 571361499 /nfs/dbraw/zinc/36/14/99/571361499.db2.gz NZTUBLJDNCPHMP-GYEXEWKGSA-N 1 1 555.634 5.852 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288016 571361639 /nfs/dbraw/zinc/36/16/39/571361639.db2.gz INUYKDTWZDTVGN-XKEBTDTJSA-N 1 1 572.636 6.596 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)c(C)c2)cc1 ZINC000222765146 571394793 /nfs/dbraw/zinc/39/47/93/571394793.db2.gz WXUBYCUAPYAYOS-UHFFFAOYSA-N 1 1 553.084 5.303 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000105318182 571400618 /nfs/dbraw/zinc/40/06/18/571400618.db2.gz UYXJHHZJPOXXOM-UHFFFAOYSA-N 1 1 565.526 6.702 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cc(I)ccc1Cl ZINC000105318247 571400661 /nfs/dbraw/zinc/40/06/61/571400661.db2.gz ICJQPDIOUJKKFJ-UHFFFAOYSA-N 1 1 608.908 5.533 40 0 KKABMO COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c(F)c1F ZINC000105318242 571400681 /nfs/dbraw/zinc/40/06/81/571400681.db2.gz OADZBJPTUAODFC-UHFFFAOYSA-N 1 1 567.008 5.354 40 0 KKABMO COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Cl ZINC000105318285 571400720 /nfs/dbraw/zinc/40/07/20/571400720.db2.gz ZTZJLCYMYFUARI-UHFFFAOYSA-N 1 1 547.483 5.590 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccccc1Br ZINC000105318249 571400746 /nfs/dbraw/zinc/40/07/46/571400746.db2.gz PVXHHJIGUBGDNU-UHFFFAOYSA-N 1 1 527.463 5.037 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 ZINC000105318820 571401037 /nfs/dbraw/zinc/40/10/37/571401037.db2.gz BCMICNLMKSFDCR-UHFFFAOYSA-N 1 1 523.873 5.785 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1 ZINC000105318812 571401141 /nfs/dbraw/zinc/40/11/41/571401141.db2.gz XYLWMZHRZQDKMC-UHFFFAOYSA-N 1 1 523.873 5.785 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4c(Br)c3OC)cc2Cl)CC1 ZINC000105318888 571401259 /nfs/dbraw/zinc/40/12/59/571401259.db2.gz PJCFETGDVDSWBX-UHFFFAOYSA-N 1 1 561.933 5.533 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc(I)c1 ZINC000105322636 571403020 /nfs/dbraw/zinc/40/30/20/571403020.db2.gz MYPQGGCSGOMDGA-UHFFFAOYSA-N 1 1 531.825 5.519 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000105322645 571403104 /nfs/dbraw/zinc/40/31/04/571403104.db2.gz JGHFTVUSUNSEQW-UHFFFAOYSA-N 1 1 550.884 6.937 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(C)c2)cc1 ZINC000107377450 571420049 /nfs/dbraw/zinc/42/00/49/571420049.db2.gz AVLROLPEWUAGFS-UHFFFAOYSA-N 1 1 553.728 5.433 40 0 KKABMO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000108527378 571426193 /nfs/dbraw/zinc/42/61/93/571426193.db2.gz ASCFIROGIHZZKY-UHFFFAOYSA-N 1 1 550.483 6.092 40 0 KKABMO CC(C)(C)C[C@H]1[N@H+]2[C@H](C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150365391 571464571 /nfs/dbraw/zinc/46/45/71/571464571.db2.gz RPMFQFBFADLWIT-JLYAFGFASA-N 1 1 643.586 8.635 40 0 KKABMO O=C(NCCCCCCNC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000150383758 571467934 /nfs/dbraw/zinc/46/79/34/571467934.db2.gz SPSOCLPFIAKUPZ-UHFFFAOYSA-N 1 1 672.918 6.780 40 0 KKABMO COc1ccc([C@@H](C2C(=O)NC(=S)[C@H](c3cccc(C)c3)C2=O)C2C(=O)NC(=S)[C@@H](c3cccc(C)c3)C2=O)cc1C[NH+]1CCCCC1 ZINC000150448954 571501840 /nfs/dbraw/zinc/50/18/40/571501840.db2.gz AXEJRFSNHYWKGP-RLPLKTQASA-N 1 1 681.880 7.310 40 0 KKABMO COc1ccc([C@@H](C2C(=O)NC(=S)[C@H](c3ccccc3OC)C2=O)C2C(=O)NC(=S)[C@@H](c3ccccc3OC)C2=O)cc1C[NH+]1CCCCC1 ZINC000150453509 571503627 /nfs/dbraw/zinc/50/36/27/571503627.db2.gz OENHLHXEBRHHIS-RLPLKTQASA-N 1 1 713.878 6.711 40 0 KKABMO CC(C)(C)C[C@@H]1[N@H+]2[C@H](C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 ZINC000166189499 571552630 /nfs/dbraw/zinc/55/26/30/571552630.db2.gz RPMFQFBFADLWIT-PQSXSVIASA-N 1 1 643.586 8.635 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2Cl)c(C)c1 ZINC000224608586 571585710 /nfs/dbraw/zinc/58/57/10/571585710.db2.gz AXJQPIOXBMWPLT-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)cc2)C1 ZINC000216268795 571594061 /nfs/dbraw/zinc/59/40/61/571594061.db2.gz YRIKKQLTRBYQLQ-SFHVURJKSA-N 1 1 532.493 6.278 40 0 KKABMO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)ccc1Cl ZINC000224663271 571598516 /nfs/dbraw/zinc/59/85/16/571598516.db2.gz TVUHFJINXNXPHJ-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cccc(C)c1 ZINC000224114538 571611554 /nfs/dbraw/zinc/61/15/54/571611554.db2.gz XXMPFYVJPNJXSE-UHFFFAOYSA-N 1 1 506.646 6.130 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 ZINC000224772639 571615722 /nfs/dbraw/zinc/61/57/22/571615722.db2.gz MSWROFYQTDBMSE-UHFFFAOYSA-N 1 1 569.727 5.063 40 0 KKABMO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1Cl ZINC000224822723 571620464 /nfs/dbraw/zinc/62/04/64/571620464.db2.gz HECGLYVTTGFXOC-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 ZINC000224826829 571620911 /nfs/dbraw/zinc/62/09/11/571620911.db2.gz SSIZVNSTAJTUCU-UHFFFAOYSA-N 1 1 597.781 5.762 40 0 KKABMO O=C(c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225268220 571664656 /nfs/dbraw/zinc/66/46/56/571664656.db2.gz WQKPFSZSQGFJTI-UHFFFAOYSA-N 1 1 507.037 6.431 40 0 KKABMO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000260830718 571740270 /nfs/dbraw/zinc/74/02/70/571740270.db2.gz QTDQHYAOCXZQCW-FQEVSTJZSA-N 1 1 578.949 6.249 40 0 KKABMO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000260830718 571740273 /nfs/dbraw/zinc/74/02/73/571740273.db2.gz QTDQHYAOCXZQCW-FQEVSTJZSA-N 1 1 578.949 6.249 40 0 KKABMO COc1ccccc1Oc1ccc(Cl)cc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225586946 571945117 /nfs/dbraw/zinc/94/51/17/571945117.db2.gz KMKCAEVPHMEKCF-UHFFFAOYSA-N 1 1 503.401 6.784 40 0 KKABMO CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225590264 571946824 /nfs/dbraw/zinc/94/68/24/571946824.db2.gz IJTBLMAEBPGBFH-UHFFFAOYSA-N 1 1 521.818 5.162 40 0 KKABMO Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)S(C)(=O)=O)c1 ZINC000225650244 571998894 /nfs/dbraw/zinc/99/88/94/571998894.db2.gz XORRQSPACOBVIU-UHFFFAOYSA-N 1 1 567.755 5.817 40 0 KKABMO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCC[N@@H+](Cc5ccc(Cl)cc5)C4)cc32)cc1 ZINC000225904265 572080836 /nfs/dbraw/zinc/08/08/36/572080836.db2.gz QMECTLKLBLMRHF-QHCPKHFHSA-N 1 1 504.030 5.402 40 0 KKABMO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1 ZINC000225910208 572081594 /nfs/dbraw/zinc/08/15/94/572081594.db2.gz MDOIMRCHZUYIBL-LJQANCHMSA-N 1 1 578.949 6.249 40 0 KKABMO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1 ZINC000225910208 572081600 /nfs/dbraw/zinc/08/16/00/572081600.db2.gz MDOIMRCHZUYIBL-LJQANCHMSA-N 1 1 578.949 6.249 40 0 KKABMO Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000225983094 572092143 /nfs/dbraw/zinc/09/21/43/572092143.db2.gz UNLFRZUZCHCNSJ-UHFFFAOYSA-N 1 1 537.085 5.183 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Cl)cc2)cc1 ZINC000226001598 572100243 /nfs/dbraw/zinc/10/02/43/572100243.db2.gz VTEDBGNSPFXPSI-UHFFFAOYSA-N 1 1 571.530 5.659 40 0 KKABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226003601 572101212 /nfs/dbraw/zinc/10/12/12/572101212.db2.gz WLXBYGKQMDSLCC-UHFFFAOYSA-N 1 1 557.503 5.003 40 0 KKABMO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226005148 572101461 /nfs/dbraw/zinc/10/14/61/572101461.db2.gz ZLQNTFIYUWTSAN-UHFFFAOYSA-N 1 1 601.954 5.460 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Cl)cc2Cl)cc1 ZINC000226028514 572108894 /nfs/dbraw/zinc/10/88/94/572108894.db2.gz CVVSAJRUJTZWHX-UHFFFAOYSA-N 1 1 605.975 6.313 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)c(C)c1 ZINC000226041753 572112912 /nfs/dbraw/zinc/11/29/12/572112912.db2.gz VGIBWOHZFSZLJY-UHFFFAOYSA-N 1 1 579.166 5.665 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Cl)cc2)c(C)c1 ZINC000226044095 572113414 /nfs/dbraw/zinc/11/34/14/572113414.db2.gz HRYAZGFCUQAUBD-UHFFFAOYSA-N 1 1 599.584 6.276 40 0 KKABMO CCOc1ccc(N(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000226059940 572121046 /nfs/dbraw/zinc/12/10/46/572121046.db2.gz LGSDXPLQPBMTKR-UHFFFAOYSA-N 1 1 583.110 5.028 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)C2CCCCC2)cc1 ZINC000226064308 572122644 /nfs/dbraw/zinc/12/26/44/572122644.db2.gz ZLXDVVMKOOWJBD-UHFFFAOYSA-N 1 1 559.132 5.229 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CC[NH+]([C@@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000245227413 572204269 /nfs/dbraw/zinc/20/42/69/572204269.db2.gz LSPMWFUTMYCCNB-BJJUCXOISA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)[NH+]1CCN([C@@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000245227413 572204271 /nfs/dbraw/zinc/20/42/71/572204271.db2.gz LSPMWFUTMYCCNB-BJJUCXOISA-N 1 1 526.688 6.604 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408555966 572243489 /nfs/dbraw/zinc/24/34/89/572243489.db2.gz BMJPYTFPTPLAIH-UHFFFAOYSA-N 1 1 610.563 6.107 40 0 KKABMO CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000408556952 572244494 /nfs/dbraw/zinc/24/44/94/572244494.db2.gz FMOSTFLINUHWPA-UHFFFAOYSA-N 1 1 582.166 5.073 40 0 KKABMO CC1=C(C(=O)c2ccccc2)[C@@H](S[C@@H]2C(C(=O)c3ccccc3)=C(C)[NH2+]N2c2ccccc2)N(c2ccccc2)N1 ZINC000248036414 572252772 /nfs/dbraw/zinc/25/27/72/572252772.db2.gz RELAXJRZXHMIMK-ZEDJEROUSA-N 1 1 558.707 7.162 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(Cl)c2)cc1 ZINC000408635580 572292580 /nfs/dbraw/zinc/29/25/80/572292580.db2.gz FHIPVBHATNDSSM-UHFFFAOYSA-N 1 1 620.171 5.852 40 0 KKABMO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 ZINC000253500388 572294283 /nfs/dbraw/zinc/29/42/83/572294283.db2.gz JASQBBMBXQULKV-NAKRPHOHSA-N 1 1 514.674 5.165 40 0 KKABMO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 ZINC000253500388 572294284 /nfs/dbraw/zinc/29/42/84/572294284.db2.gz JASQBBMBXQULKV-NAKRPHOHSA-N 1 1 514.674 5.165 40 0 KKABMO CC1(C)CC2(CN1S(=O)(=O)c1cccc(Cl)c1)CC[NH+](CC(=O)Nc1cccc3ccccc31)CC2 ZINC000257206353 572306859 /nfs/dbraw/zinc/30/68/59/572306859.db2.gz BCYUUBHRZHUEPH-UHFFFAOYSA-N 1 1 526.102 5.387 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257210473 572307196 /nfs/dbraw/zinc/30/71/96/572307196.db2.gz BUTSVGQQEHJZFC-WJOKGBTCSA-N 1 1 551.131 5.787 40 0 KKABMO CC(C)CN1C[C@]2(C[N@H+](Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]2c2ccccc2)N(c2ccccc2)C1=O ZINC000257212324 572307546 /nfs/dbraw/zinc/30/75/46/572307546.db2.gz CCVRMJNLBSBOIL-DGPALRBDSA-N 1 1 517.695 5.027 40 0 KKABMO CC(C)CN1C[C@]2(C[N@@H+](Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]2c2ccccc2)N(c2ccccc2)C1=O ZINC000257212324 572307547 /nfs/dbraw/zinc/30/75/47/572307547.db2.gz CCVRMJNLBSBOIL-DGPALRBDSA-N 1 1 517.695 5.027 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 ZINC000257233268 572309465 /nfs/dbraw/zinc/30/94/65/572309465.db2.gz GOOCBEYBURZVCL-IGKIAQTJSA-N 1 1 537.104 5.395 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1 ZINC000257238532 572310020 /nfs/dbraw/zinc/31/00/20/572310020.db2.gz HLMBBEMTJGLMNU-HKBQPEDESA-N 1 1 584.544 5.600 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257260483 572312026 /nfs/dbraw/zinc/31/20/26/572312026.db2.gz LDAMBIIRTUMIED-YTTGMZPUSA-N 1 1 519.129 6.791 40 0 KKABMO CN1CC[NH+](Cc2cccc(-c3cn(C(=O)OC(C)(C)C)nc3[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)CC1 ZINC000257269751 572312839 /nfs/dbraw/zinc/31/28/39/572312839.db2.gz MRFKRRODHLPCEV-XMMPIXPASA-N 1 1 539.721 5.195 40 0 KKABMO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000257281586 572313924 /nfs/dbraw/zinc/31/39/24/572313924.db2.gz OPZOYUNGBUPKEO-UHFFFAOYSA-N 1 1 599.559 5.731 40 0 KKABMO CN(C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2F)C[N@H+]3Cc2ccc(Cl)cc2)o1 ZINC000257294349 572315290 /nfs/dbraw/zinc/31/52/90/572315290.db2.gz QTSGWNLFYLMVQR-DGWZTRNLSA-N 1 1 514.016 5.403 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Br)c2)C1 ZINC000257302887 572316231 /nfs/dbraw/zinc/31/62/31/572316231.db2.gz SEVHXDSZCRSLHM-VSGBNLITSA-N 1 1 548.481 5.357 40 0 KKABMO Cc1nn(C)c(C)c1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257306202 572316471 /nfs/dbraw/zinc/31/64/71/572316471.db2.gz STGYWXZLCALEDW-SSEXGKCCSA-N 1 1 523.121 5.709 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2)cc1C ZINC000408674948 572317546 /nfs/dbraw/zinc/31/75/46/572317546.db2.gz NFKHXKSPKUEHPV-UHFFFAOYSA-N 1 1 583.754 5.725 40 0 KKABMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2 ZINC000257390565 572322417 /nfs/dbraw/zinc/32/24/17/572322417.db2.gz BURJAQFYNVMZDV-CONSDPRKSA-N 1 1 610.751 6.459 40 0 KKABMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2 ZINC000257390565 572322418 /nfs/dbraw/zinc/32/24/18/572322418.db2.gz BURJAQFYNVMZDV-CONSDPRKSA-N 1 1 610.751 6.459 40 0 KKABMO Cc1cccc(C)c1C(OC[C@H](O)C[NH2+]CCNC[C@H](O)COC(c1c(C)cccc1C)c1c(C)cccc1C)c1c(C)cccc1C ZINC000100455346 1069697514 /nfs/dbraw/zinc/69/75/14/1069697514.db2.gz WBLGWFJIQSAYKO-TYHGNQNSSA-N 1 1 652.920 6.967 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)CC1 ZINC000408926133 1070237912 /nfs/dbraw/zinc/23/79/12/1070237912.db2.gz PAEBNDGJFDIHBP-UHFFFAOYSA-N 1 1 574.678 5.210 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C(C)C)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408993229 1070362397 /nfs/dbraw/zinc/36/23/97/1070362397.db2.gz VULSNPNRPWHKBT-RUZDIDTESA-N 1 1 541.670 5.045 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1C ZINC000585270099 1071020545 /nfs/dbraw/zinc/02/05/45/1071020545.db2.gz BUTFBEFNHAGAKS-HHHXNRCGSA-N 1 1 534.484 5.382 40 0 KKABMO COCC[N@H+](Cc1ccc(OCCn2nc(C)cc2C)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000585270044 1071022205 /nfs/dbraw/zinc/02/22/05/1071022205.db2.gz CXKANFVZCKXUJZ-HHHXNRCGSA-N 1 1 526.681 5.196 40 0 KKABMO O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000585271535 1071024315 /nfs/dbraw/zinc/02/43/15/1071024315.db2.gz AKCXPMQPJAHKEZ-SANMLTNESA-N 1 1 504.458 5.455 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1ccnc1 ZINC000585271207 1071025246 /nfs/dbraw/zinc/02/52/46/1071025246.db2.gz LKTUCKDXFMLOOM-SANMLTNESA-N 1 1 520.457 5.074 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OC ZINC000585271175 1071025499 /nfs/dbraw/zinc/02/54/99/1071025499.db2.gz KWNPKYGPWLTXKD-SSEXGKCCSA-N 1 1 525.665 5.512 40 0 KKABMO Cc1ccc(Cl)c(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCCn4c5ccccc5n(C)c4=O)cc3)CC2)c1 ZINC000585274199 1071031171 /nfs/dbraw/zinc/03/11/71/1071031171.db2.gz UADSAUWGVIZPOO-WJOKGBTCSA-N 1 1 550.099 5.177 40 0 KKABMO COc1cc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272332 1071029435 /nfs/dbraw/zinc/02/94/35/1071029435.db2.gz KHBWWXGBQSBHBU-HHHXNRCGSA-N 1 1 577.791 5.264 40 0 KKABMO Cc1cc(C)n(CCOc2cccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)n1 ZINC000585273068 1071029947 /nfs/dbraw/zinc/02/99/47/1071029947.db2.gz QQHOAAHNHJLSEE-HHHXNRCGSA-N 1 1 518.485 5.682 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cccn1 ZINC000585274630 1071030678 /nfs/dbraw/zinc/03/06/78/1071030678.db2.gz LPCGBZCRXOIISR-NDEPHWFRSA-N 1 1 514.066 5.037 40 0 KKABMO Cc1ccn(CCCOc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)n1 ZINC000585274096 1071031692 /nfs/dbraw/zinc/03/16/92/1071031692.db2.gz RFMFDONXKXCOLR-MHZLTWQESA-N 1 1 518.485 5.763 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cc(C)cn1 ZINC000585274345 1071031825 /nfs/dbraw/zinc/03/18/25/1071031825.db2.gz JFSJSZDTFUBTMZ-NDEPHWFRSA-N 1 1 548.511 5.772 40 0 KKABMO CO[C@@]1(COc2ccc(C)cc2)CCC[N@@H+](Cc2ccc(OCCn3c4ccccc4n(C)c3=O)cc2)CC1 ZINC000585272061 1071032206 /nfs/dbraw/zinc/03/22/06/1071032206.db2.gz FFWALEICWLVFKY-YTTGMZPUSA-N 1 1 529.681 5.178 40 0 KKABMO CO[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)CC1 ZINC000585280296 1071036469 /nfs/dbraw/zinc/03/64/69/1071036469.db2.gz MGZBKPKQRSXYLY-PMERELPUSA-N 1 1 508.634 5.215 40 0 KKABMO Cc1nccn1CCOc1cccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585273448 1071034487 /nfs/dbraw/zinc/03/44/87/1071034487.db2.gz RKYROOTXNXFNTL-AREMUKBSSA-N 1 1 504.458 5.373 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)cc1OCCCn1cc(C)cn1 ZINC000585275096 1071035143 /nfs/dbraw/zinc/03/51/43/1071035143.db2.gz WGWOQLLKPFIHQK-LJAQVGFWSA-N 1 1 511.638 5.258 40 0 KKABMO CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1ccc(OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000585292548 1071045595 /nfs/dbraw/zinc/04/55/95/1071045595.db2.gz OLQLOGPXGBIGNH-APGVRMINSA-N 1 1 547.139 6.581 40 0 KKABMO O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714408 1071477039 /nfs/dbraw/zinc/47/70/39/1071477039.db2.gz QAUOBEDTJCUPBT-UHFFFAOYSA-N 1 1 586.585 5.469 40 0 KKABMO O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408713878 1071477948 /nfs/dbraw/zinc/47/79/48/1071477948.db2.gz BUQHJKCLAJJYLY-VWLOTQADSA-N 1 1 586.585 5.469 40 0 KKABMO O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408713709 1071479452 /nfs/dbraw/zinc/47/94/52/1071479452.db2.gz PFQZNGMESCKBSI-UHFFFAOYSA-N 1 1 579.766 5.695 40 0 KKABMO C[C@H](C[NH2+][C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)N[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734118 1071567705 /nfs/dbraw/zinc/56/77/05/1071567705.db2.gz KIITYECIVFWLRE-SPTGULJVSA-N 1 1 561.513 6.621 40 0 KKABMO C[C@H](CN[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734118 1071567710 /nfs/dbraw/zinc/56/77/10/1071567710.db2.gz KIITYECIVFWLRE-SPTGULJVSA-N 1 1 561.513 6.621 40 0 KKABMO O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409006143 1071626620 /nfs/dbraw/zinc/62/66/20/1071626620.db2.gz MPBRINWCTLSULR-UHFFFAOYSA-N 1 1 626.581 6.257 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409059765 1072038739 /nfs/dbraw/zinc/03/87/39/1072038739.db2.gz OCPLOKDOWVMJJG-UHFFFAOYSA-N 1 1 643.036 6.772 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2cccc(Cl)c2C)N[C@@H](c2ccccc2OCC)C1C(=O)OCC ZINC000409331382 1072369700 /nfs/dbraw/zinc/36/97/00/1072369700.db2.gz CAEJUKJEYIGVJX-QHCPKHFHSA-N 1 1 502.036 5.256 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409337759 1072493404 /nfs/dbraw/zinc/49/34/04/1072493404.db2.gz UQVAJGQKBYCNJE-OAQYLSRUSA-N 1 1 536.879 5.620 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409367030 1072572068 /nfs/dbraw/zinc/57/20/68/1072572068.db2.gz AXCOBZPCYVZKRQ-UHFFFAOYSA-N 1 1 582.166 5.264 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000409372442 1072645432 /nfs/dbraw/zinc/64/54/32/1072645432.db2.gz LTSJYBKEGIYRLT-UHFFFAOYSA-N 1 1 515.506 6.464 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409370915 1072651277 /nfs/dbraw/zinc/65/12/77/1072651277.db2.gz DMUACONTMATRLC-UHFFFAOYSA-N 1 1 590.381 6.293 40 0 KKABMO S=C(c1ccc(OCc2ccc(Br)cc2)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409370862 1072652374 /nfs/dbraw/zinc/65/23/74/1072652374.db2.gz CBPQRHLRRQHMMU-UHFFFAOYSA-N 1 1 515.904 6.175 40 0 KKABMO S=C(c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409368615 1072663761 /nfs/dbraw/zinc/66/37/61/1072663761.db2.gz DZZAZHYICOJFOI-UHFFFAOYSA-N 1 1 629.245 7.591 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409367979 1072668269 /nfs/dbraw/zinc/66/82/69/1072668269.db2.gz KYMZVJAZWGUXRV-UHFFFAOYSA-N 1 1 561.545 6.683 40 0 KKABMO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)cc1C ZINC000409388039 1072739868 /nfs/dbraw/zinc/73/98/68/1072739868.db2.gz JZKCHDRZKVOIQR-UHFFFAOYSA-N 1 1 583.754 5.128 40 0 KKABMO O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409410551 1072803892 /nfs/dbraw/zinc/80/38/92/1072803892.db2.gz NXLZBAALSGBWIF-YTTGMZPUSA-N 1 1 537.685 5.601 40 0 KKABMO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Cl)cc2)cc1OC ZINC000409410342 1072804621 /nfs/dbraw/zinc/80/46/21/1072804621.db2.gz MPIPLWHCRFLLQG-UHFFFAOYSA-N 1 1 620.171 5.486 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409256636 1073155789 /nfs/dbraw/zinc/15/57/89/1073155789.db2.gz MLNOFPXZJMTUPL-UHFFFAOYSA-N 1 1 538.113 5.558 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccccc3C(F)(F)F)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612505 1073172100 /nfs/dbraw/zinc/17/21/00/1073172100.db2.gz HMPFWSAAWHJOOQ-DPZBCOQUSA-N 1 1 588.702 6.385 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccc4c(c3)OCCO4)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612636 1073172469 /nfs/dbraw/zinc/17/24/69/1073172469.db2.gz JHZOIYWSJAMWAC-ZEZDXWPOSA-N 1 1 578.741 5.138 40 0 KKABMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](CCCc4ccccc4)CC[C@H]3CC2=O)cc1 ZINC001534613691 1073172787 /nfs/dbraw/zinc/17/27/87/1073172787.db2.gz WIXIMPWKGUJKSU-GCRSFRQPSA-N 1 1 550.784 5.225 40 0 KKABMO COc1ccccc1C[N@H+]1CC[C@H]2CC(=O)N(CC3CCC(F)(F)CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 ZINC001534613507 1073173086 /nfs/dbraw/zinc/17/30/86/1073173086.db2.gz VKBMJAGFXMMXAV-VBOOUTDYSA-N 1 1 550.731 5.375 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1F ZINC000409253119 1073182553 /nfs/dbraw/zinc/18/25/53/1073182553.db2.gz DSFVGGKTRGAVNL-UHFFFAOYSA-N 1 1 542.076 5.389 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C ZINC000409265134 1073208881 /nfs/dbraw/zinc/20/88/81/1073208881.db2.gz SJKIAMUGKNFDEW-UHFFFAOYSA-N 1 1 531.722 5.521 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409261953 1073224907 /nfs/dbraw/zinc/22/49/07/1073224907.db2.gz GGRBIITVACIHNI-UHFFFAOYSA-N 1 1 524.086 5.168 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1c(C)cccc1C ZINC000409270070 1073272965 /nfs/dbraw/zinc/27/29/65/1073272965.db2.gz BVJNRZZKOPBTOX-UHFFFAOYSA-N 1 1 517.695 5.213 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1 ZINC000409269100 1073280546 /nfs/dbraw/zinc/28/05/46/1073280546.db2.gz FEUFNTGUCDUMQH-UHFFFAOYSA-N 1 1 517.695 5.213 40 0 KKABMO COc1ccc([C@@H]2C[C@H](OC(=O)CCc3ccc(OCc4ccccc4)cc3)C[C@H]3CCCC[N@H+]32)cc1OCc1ccccc1 ZINC000004268322 552455122 /nfs/dbraw/zinc/45/51/22/552455122.db2.gz IHLCKJQSLDCITQ-VWXDNAKMSA-N 1 1 605.775 8.087 40 0 KKABMO Cc1cc(Oc2c(=O)c3ccc(OC(=O)c4ccc(Cl)cc4)c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)ccc1Cl ZINC000006166856 552557154 /nfs/dbraw/zinc/55/71/54/552557154.db2.gz FBCFENQBJYZNGR-UHFFFAOYSA-N 1 1 620.451 8.815 40 0 KKABMO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(OCC)cc4)c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1 ZINC000006166892 552557495 /nfs/dbraw/zinc/55/74/95/552557495.db2.gz SGNMIMQDQVXYTJ-UHFFFAOYSA-N 1 1 623.668 8.551 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)ccc1OCc1ccccc1 ZINC000009933456 553317149 /nfs/dbraw/zinc/31/71/49/553317149.db2.gz BOBJCZAECZTXTK-SSEXGKCCSA-N 1 1 512.694 5.968 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064418 553444016 /nfs/dbraw/zinc/44/40/16/553444016.db2.gz OLMORLSXVWXXAQ-DEOSSOPVSA-N 1 1 506.651 5.077 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064737 553444408 /nfs/dbraw/zinc/44/44/08/553444408.db2.gz QKFVUWZNPFLZRC-PMERELPUSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064737 553444409 /nfs/dbraw/zinc/44/44/09/553444409.db2.gz QKFVUWZNPFLZRC-PMERELPUSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065237 553444600 /nfs/dbraw/zinc/44/46/00/553444600.db2.gz SKHNLXSNHWJDQE-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065237 553444602 /nfs/dbraw/zinc/44/46/02/553444602.db2.gz SKHNLXSNHWJDQE-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO O=C1C2[C@H](c3ccc(F)cc3)N[C@@H](c3ccc(F)cc3)C1[C@@H](c1ccc(F)cc1)[NH2+][C@H]2c1ccc(F)cc1 ZINC000013476908 553459891 /nfs/dbraw/zinc/45/98/91/553459891.db2.gz CDHIFGHNXCWGNY-CSXACLAXSA-N 1 1 516.538 6.516 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494576 553460379 /nfs/dbraw/zinc/46/03/79/553460379.db2.gz MJHZBQMTWUMMFA-XMMPIXPASA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494576 553460380 /nfs/dbraw/zinc/46/03/80/553460380.db2.gz MJHZBQMTWUMMFA-XMMPIXPASA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495828 553462762 /nfs/dbraw/zinc/46/27/62/553462762.db2.gz VITYSTQTXDYYLW-GDLZYMKVSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495828 553462764 /nfs/dbraw/zinc/46/27/64/553462764.db2.gz VITYSTQTXDYYLW-GDLZYMKVSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495835 553462853 /nfs/dbraw/zinc/46/28/53/553462853.db2.gz CYCNTYVNXQJSFD-LJAQVGFWSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495835 553462855 /nfs/dbraw/zinc/46/28/55/553462855.db2.gz CYCNTYVNXQJSFD-LJAQVGFWSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495902 553463389 /nfs/dbraw/zinc/46/33/89/553463389.db2.gz FAKDLWYOWGCGHG-SSEXGKCCSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495902 553463391 /nfs/dbraw/zinc/46/33/91/553463391.db2.gz FAKDLWYOWGCGHG-SSEXGKCCSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495971 553463597 /nfs/dbraw/zinc/46/35/97/553463597.db2.gz JWYFDFTTWXBOPL-VWLOTQADSA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495971 553463598 /nfs/dbraw/zinc/46/35/98/553463598.db2.gz JWYFDFTTWXBOPL-VWLOTQADSA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495951 553463653 /nfs/dbraw/zinc/46/36/53/553463653.db2.gz KTAPDIWQFFIXCQ-PMERELPUSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495951 553463655 /nfs/dbraw/zinc/46/36/55/553463655.db2.gz KTAPDIWQFFIXCQ-PMERELPUSA-N 1 1 534.708 5.879 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 ZINC000013565008 553472639 /nfs/dbraw/zinc/47/26/39/553472639.db2.gz CBRLSCRXAWHOCF-UHFFFAOYSA-N 1 1 506.647 5.664 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(C)cc1 ZINC000013565004 553472753 /nfs/dbraw/zinc/47/27/53/553472753.db2.gz VGXTXRIVFDOJNS-UHFFFAOYSA-N 1 1 502.684 5.833 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000014291052 553511661 /nfs/dbraw/zinc/51/16/61/553511661.db2.gz NVKQFASZDNIFKK-UHFFFAOYSA-N 1 1 506.433 6.828 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000070669949 553599745 /nfs/dbraw/zinc/59/97/45/553599745.db2.gz CLDCTFPNFRITPI-MUUNZHRXSA-N 1 1 622.718 6.684 40 0 biogenic KKABMO COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000070669949 553599748 /nfs/dbraw/zinc/59/97/48/553599748.db2.gz CLDCTFPNFRITPI-MUUNZHRXSA-N 1 1 622.718 6.684 40 0 biogenic KKABMO CCc1cc([C@H](c2ccc(OC)cc2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218708 553614459 /nfs/dbraw/zinc/61/44/59/553614459.db2.gz HCOVWPYPVZNGOL-PMERELPUSA-N 1 1 525.718 6.479 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000019934087 553636134 /nfs/dbraw/zinc/63/61/34/553636134.db2.gz AYDPYVKKGMWBSB-MUUNZHRXSA-N 1 1 517.054 5.538 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000020492247 553665469 /nfs/dbraw/zinc/66/54/69/553665469.db2.gz ZVVUVWFPIPDDJJ-NRFANRHFSA-N 1 1 507.656 5.289 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000020492247 553665472 /nfs/dbraw/zinc/66/54/72/553665472.db2.gz ZVVUVWFPIPDDJJ-NRFANRHFSA-N 1 1 507.656 5.289 40 0 KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)c(OC)c4c1[C@@H](Cc1cc(O)c(OC)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000096316272 553749454 /nfs/dbraw/zinc/74/94/54/553749454.db2.gz VSPLVBAGDNRNHN-URLMMPGGSA-N 1 1 668.787 6.877 40 0 biogenic,in-vitro KKABMO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000097955840 553834646 /nfs/dbraw/zinc/83/46/46/553834646.db2.gz GKIKOHDMJGPJMJ-QXRRIYKASA-N 1 1 542.035 5.062 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000097955840 553834648 /nfs/dbraw/zinc/83/46/48/553834648.db2.gz GKIKOHDMJGPJMJ-QXRRIYKASA-N 1 1 542.035 5.062 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000097956259 553837309 /nfs/dbraw/zinc/83/73/09/553837309.db2.gz FDBJOTRTGIYKHF-QWGWHRCQSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000097956259 553837311 /nfs/dbraw/zinc/83/73/11/553837311.db2.gz FDBJOTRTGIYKHF-QWGWHRCQSA-N 1 1 534.015 5.508 40 0 KKABMO CN1C[C@H](c2ccccc2)C(=O)[C@](c2ccccc2)(C2(O)[C@H](c3ccccc3)C[N@H+](C)C[C@@H]2c2ccccc2)C1 ZINC000033838212 553974979 /nfs/dbraw/zinc/97/49/79/553974979.db2.gz MYEJTRVASCARKF-YNHMETPHSA-N 1 1 530.712 5.467 40 0 in-vitro KKABMO CN1C[C@H](c2ccccc2)C(=O)[C@](c2ccccc2)(C2(O)[C@H](c3ccccc3)C[N@@H+](C)C[C@@H]2c2ccccc2)C1 ZINC000033838212 553974983 /nfs/dbraw/zinc/97/49/83/553974983.db2.gz MYEJTRVASCARKF-YNHMETPHSA-N 1 1 530.712 5.467 40 0 in-vitro KKABMO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)C1 ZINC000097981477 553994464 /nfs/dbraw/zinc/99/44/64/553994464.db2.gz CMCLTKJWFAVHRT-PTSYDBNUSA-N 1 1 554.518 6.392 40 0 KKABMO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)C1 ZINC000097981477 553994467 /nfs/dbraw/zinc/99/44/67/553994467.db2.gz CMCLTKJWFAVHRT-PTSYDBNUSA-N 1 1 554.518 6.392 40 0 KKABMO CS(=O)(=O)N(Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)c1cccc(Cl)c1 ZINC000100095660 554216349 /nfs/dbraw/zinc/21/63/49/554216349.db2.gz DRSIVRRKEJZSHD-UHFFFAOYSA-N 1 1 574.146 5.854 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)COc2ccc(F)cc2)CC1 ZINC000036628353 554228549 /nfs/dbraw/zinc/22/85/49/554228549.db2.gz DBCYUAZDABXVJD-UHFFFAOYSA-N 1 1 521.596 5.263 40 0 KKABMO Cc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000036628452 554228895 /nfs/dbraw/zinc/22/88/95/554228895.db2.gz IKAZWMKFFQLCCX-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO Cc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)c1 ZINC000036628396 554229003 /nfs/dbraw/zinc/22/90/03/554229003.db2.gz AMLOITIVJHGHMC-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036628563 554229121 /nfs/dbraw/zinc/22/91/21/554229121.db2.gz KXCLUJKESRAJFL-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036628569 554229193 /nfs/dbraw/zinc/22/91/93/554229193.db2.gz CJJQYRPFBFHTKX-UHFFFAOYSA-N 1 1 507.569 5.198 40 0 KKABMO COc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)c1 ZINC000036628534 554229257 /nfs/dbraw/zinc/22/92/57/554229257.db2.gz KBZUKCQYRQVUOC-UHFFFAOYSA-N 1 1 519.605 5.067 40 0 KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3N(C)CC2 ZINC000038147443 554270518 /nfs/dbraw/zinc/27/05/18/554270518.db2.gz LFFQVHXIFJLJSP-VSGBNLITSA-N 1 1 594.708 6.556 40 0 in-vitro KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3N(C)CC2 ZINC000038147443 554270516 /nfs/dbraw/zinc/27/05/16/554270516.db2.gz LFFQVHXIFJLJSP-VSGBNLITSA-N 1 1 594.708 6.556 40 0 in-vitro KKABMO O=C([C@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000038858030 554278269 /nfs/dbraw/zinc/27/82/69/554278269.db2.gz QLIJSTZWDOAJCE-VWLOTQADSA-N 1 1 522.520 6.139 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)c(C)c1 ZINC000044874308 554307027 /nfs/dbraw/zinc/30/70/27/554307027.db2.gz JQJMMOXJJKRWAI-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000054350349 554349389 /nfs/dbraw/zinc/34/93/89/554349389.db2.gz CNKIEQBJIAKYBT-PMERELPUSA-N 1 1 525.718 6.873 40 0 KKABMO CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000057315960 554354941 /nfs/dbraw/zinc/35/49/41/554354941.db2.gz XVCFCKZYBBBYSM-UHFFFAOYSA-N 1 1 526.450 5.707 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000100372118 554357379 /nfs/dbraw/zinc/35/73/79/554357379.db2.gz FNKIEYVYHNSZKT-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000100372118 554357383 /nfs/dbraw/zinc/35/73/83/554357383.db2.gz FNKIEYVYHNSZKT-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376885 554360199 /nfs/dbraw/zinc/36/01/99/554360199.db2.gz AHWIJHQWMKKXCF-LJAQVGFWSA-N 1 1 538.671 5.823 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376885 554360204 /nfs/dbraw/zinc/36/02/04/554360204.db2.gz AHWIJHQWMKKXCF-LJAQVGFWSA-N 1 1 538.671 5.823 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc(Br)ccc1Cl ZINC000059331949 554392493 /nfs/dbraw/zinc/39/24/93/554392493.db2.gz QQMSCXYSGRHNNG-UHFFFAOYSA-N 1 1 519.270 6.330 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[NH+](Cc1ccc(Cl)cc1)C2 ZINC000100493057 554403251 /nfs/dbraw/zinc/40/32/51/554403251.db2.gz TYUPDRCSRJVEJY-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[N@H+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[NH+](Cc1ccc(Cl)cc1)C2 ZINC000100493057 554403254 /nfs/dbraw/zinc/40/32/54/554403254.db2.gz TYUPDRCSRJVEJY-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[N@@H+](Cc1ccc(Cl)cc1)C2 ZINC000100493057 554403261 /nfs/dbraw/zinc/40/32/61/554403261.db2.gz TYUPDRCSRJVEJY-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[N@H+](Cc1ccc(Cl)cc1)C2 ZINC000100493057 554403266 /nfs/dbraw/zinc/40/32/66/554403266.db2.gz TYUPDRCSRJVEJY-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OCC(CN1CCC[C@H](C)C1)(C[N@H+]1CCC[C@H](C)C1)C2=O ZINC000059608887 554411687 /nfs/dbraw/zinc/41/16/87/554411687.db2.gz WDTMDVAXGLOIFW-IRXDYDNUSA-N 1 1 542.356 5.545 40 0 KKABMO Cc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059796309 554430781 /nfs/dbraw/zinc/43/07/81/554430781.db2.gz HTVNOZMEKLYJJG-RJYGDKEGSA-N 1 1 513.597 5.163 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059886584 554467068 /nfs/dbraw/zinc/46/70/68/554467068.db2.gz CXKHYZDBRPTJIG-UHFFFAOYSA-N 1 1 532.065 5.951 40 0 KKABMO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000059929242 554477541 /nfs/dbraw/zinc/47/75/41/554477541.db2.gz KPCSWPZNBHTDHF-LJAQVGFWSA-N 1 1 608.591 5.817 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000060016546 554487893 /nfs/dbraw/zinc/48/78/93/554487893.db2.gz KEOGNAFAUDXUJG-UHFFFAOYSA-N 1 1 543.476 5.308 40 0 KKABMO COc1cc(Br)cc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)oc21 ZINC000100912025 554517962 /nfs/dbraw/zinc/51/79/62/554517962.db2.gz DJXVFELNRKXQSC-UHFFFAOYSA-N 1 1 533.422 5.112 40 0 KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4cccc(OC(F)(F)F)c4)n3)cn2)cc1 ZINC000067879660 554534591 /nfs/dbraw/zinc/53/45/91/554534591.db2.gz DDZLJVMMULJMSC-QFIPXVFZSA-N 1 1 539.514 5.628 40 0 biogenic,in-vitro KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4cccc(OC(F)(F)F)c4)n3)cn2)cc1 ZINC000067879660 554534598 /nfs/dbraw/zinc/53/45/98/554534598.db2.gz DDZLJVMMULJMSC-QFIPXVFZSA-N 1 1 539.514 5.628 40 0 biogenic,in-vitro KKABMO Cc1c(Br)cc2c(c1Br)OC[C@@](C[N@@H+]1CCC[C@H](C)C1)(Sc1ccccc1)C2=O ZINC000100972301 554544469 /nfs/dbraw/zinc/54/44/69/554544469.db2.gz OUUCQJLMIWZHLA-NPMXOYFQSA-N 1 1 539.333 6.358 40 0 KKABMO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000101076209 554577782 /nfs/dbraw/zinc/57/77/82/554577782.db2.gz XJLVLMXNMVHSMV-NEWJYFPISA-N 1 1 582.376 5.622 40 0 KKABMO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000101076209 554577785 /nfs/dbraw/zinc/57/77/85/554577785.db2.gz XJLVLMXNMVHSMV-NEWJYFPISA-N 1 1 582.376 5.622 40 0 KKABMO COc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)CC1 ZINC000101215447 554681211 /nfs/dbraw/zinc/68/12/11/554681211.db2.gz CVRCJAVBWRGXOZ-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO O=C(COc1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215551 554681418 /nfs/dbraw/zinc/68/14/18/554681418.db2.gz NCVZLNVIPKYEEC-UHFFFAOYSA-N 1 1 558.469 6.122 40 0 KKABMO O=C(c1cccc2ccccc21)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000101215660 554681456 /nfs/dbraw/zinc/68/14/56/554681456.db2.gz GXWYZEKSPGILTQ-UHFFFAOYSA-N 1 1 527.603 6.342 40 0 KKABMO O=C(c1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215515 554681489 /nfs/dbraw/zinc/68/14/89/554681489.db2.gz FNKUWYADDKLMIC-UHFFFAOYSA-N 1 1 562.888 7.010 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000101215752 554681655 /nfs/dbraw/zinc/68/16/55/554681655.db2.gz UGSVDWYDCGRYEJ-UHFFFAOYSA-N 1 1 539.639 6.212 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000101215837 554681988 /nfs/dbraw/zinc/68/19/88/554681988.db2.gz JASFZGTUQRIKMT-UHFFFAOYSA-N 1 1 572.496 6.755 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c1 ZINC000101216189 554682815 /nfs/dbraw/zinc/68/28/15/554682815.db2.gz MOTKDRFFFZDGDA-UHFFFAOYSA-N 1 1 572.496 6.430 40 0 KKABMO O=C(c1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216274 554683166 /nfs/dbraw/zinc/68/31/66/554683166.db2.gz WKJRNRHAESVSAG-UHFFFAOYSA-N 1 1 562.888 7.010 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc(OC)c1OC ZINC000101216336 554683406 /nfs/dbraw/zinc/68/34/06/554683406.db2.gz IHISCKPSPJFTSW-UHFFFAOYSA-N 1 1 584.076 5.729 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)cc1 ZINC000101216457 554683637 /nfs/dbraw/zinc/68/36/37/554683637.db2.gz FYPVDOUXPQDEBX-UHFFFAOYSA-N 1 1 547.659 5.847 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)c1 ZINC000101216484 554683972 /nfs/dbraw/zinc/68/39/72/554683972.db2.gz BKCDZHDGBDALNR-CCEZHUSRSA-N 1 1 545.643 5.467 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)cc1 ZINC000101216630 554684318 /nfs/dbraw/zinc/68/43/18/554684318.db2.gz GQJZABMIXRGAOR-UHFFFAOYSA-N 1 1 561.686 6.237 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000102769339 555056902 /nfs/dbraw/zinc/05/69/02/555056902.db2.gz GKIKOHDMJGPJMJ-FULRKLNBSA-N 1 1 542.035 5.062 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000102769339 555056904 /nfs/dbraw/zinc/05/69/04/555056904.db2.gz GKIKOHDMJGPJMJ-FULRKLNBSA-N 1 1 542.035 5.062 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102773419 555061879 /nfs/dbraw/zinc/06/18/79/555061879.db2.gz FDBJOTRTGIYKHF-MAOWDPDTSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102773419 555061882 /nfs/dbraw/zinc/06/18/82/555061882.db2.gz FDBJOTRTGIYKHF-MAOWDPDTSA-N 1 1 534.015 5.508 40 0 KKABMO CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]2C[C@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C[C@@H]2CC)cc1 ZINC000102807547 555073484 /nfs/dbraw/zinc/07/34/84/555073484.db2.gz KQLDASGMVSYSES-WCQBYXDTSA-N 1 1 628.810 6.895 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288185 555353864 /nfs/dbraw/zinc/35/38/64/555353864.db2.gz LHADHGYKPBKRIF-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288185 555353868 /nfs/dbraw/zinc/35/38/68/555353868.db2.gz LHADHGYKPBKRIF-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288173 555353950 /nfs/dbraw/zinc/35/39/50/555353950.db2.gz AHFNMMAQBICXPE-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288173 555353952 /nfs/dbraw/zinc/35/39/52/555353952.db2.gz AHFNMMAQBICXPE-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308962 555357466 /nfs/dbraw/zinc/35/74/66/555357466.db2.gz QKYXNOPQBNBDEM-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308962 555357469 /nfs/dbraw/zinc/35/74/69/555357469.db2.gz QKYXNOPQBNBDEM-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1 ZINC000103535888 555435616 /nfs/dbraw/zinc/43/56/16/555435616.db2.gz ZNGZJSUDQYPYSO-HDHDNLQWSA-N 1 1 582.700 6.875 40 0 KKABMO COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(CC(C)C)cc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000103535888 555435618 /nfs/dbraw/zinc/43/56/18/555435618.db2.gz ZNGZJSUDQYPYSO-HDHDNLQWSA-N 1 1 582.700 6.875 40 0 KKABMO COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(CC(C)C)cc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000103535888 555435621 /nfs/dbraw/zinc/43/56/21/555435621.db2.gz ZNGZJSUDQYPYSO-HDHDNLQWSA-N 1 1 582.700 6.875 40 0 KKABMO CC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000103761509 555471280 /nfs/dbraw/zinc/47/12/80/555471280.db2.gz DRZDLSGUXVLVIT-UHFFFAOYSA-N 1 1 532.449 5.615 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@H]4C2)CCN1C ZINC000161527600 565204830 /nfs/dbraw/zinc/20/48/30/565204830.db2.gz HKAAPKXOAPZXLY-KYJUHHDHSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@H]4C2)CCN1C ZINC000161527600 565204835 /nfs/dbraw/zinc/20/48/35/565204835.db2.gz HKAAPKXOAPZXLY-KYJUHHDHSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)c(OC)c4c1[C@H](Cc1cc(O)c(OC)c(c1)Oc1ccc(cc1)C[C@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000253393407 565211585 /nfs/dbraw/zinc/21/15/85/565211585.db2.gz VSPLVBAGDNRNHN-WDYNHAJCSA-N 1 1 668.787 6.877 40 0 biogenic,in-vitro KKABMO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000103899041 571368813 /nfs/dbraw/zinc/36/88/13/571368813.db2.gz NZLXNVRPMFMKTL-UHFFFAOYSA-N 1 1 631.798 6.638 40 0 KKABMO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000222556237 571370893 /nfs/dbraw/zinc/37/08/93/571370893.db2.gz PPPNNXYZFMFKGV-JOCHJYFZSA-N 1 1 537.085 5.061 40 0 KKABMO CCOc1ccccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000104374084 571379740 /nfs/dbraw/zinc/37/97/40/571379740.db2.gz FERWVSKQQRVLIY-UHFFFAOYSA-N 1 1 583.754 5.523 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)[C@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3 ZINC000104767714 571385861 /nfs/dbraw/zinc/38/58/61/571385861.db2.gz SWLDQINDYHXMNR-VCTRWQRLSA-N 1 1 624.734 6.634 40 0 KKABMO Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222802593 571399780 /nfs/dbraw/zinc/39/97/80/571399780.db2.gz CBLNCUMHCPNCLB-UHFFFAOYSA-N 1 1 573.502 5.648 40 0 KKABMO CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc(OCC)c1OCC ZINC000105318113 571400502 /nfs/dbraw/zinc/40/05/02/571400502.db2.gz XKLQTCQETDRHQM-UHFFFAOYSA-N 1 1 597.181 5.985 40 0 KKABMO COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105318215 571400654 /nfs/dbraw/zinc/40/06/54/571400654.db2.gz BVESAAWRHOVEKQ-UHFFFAOYSA-N 1 1 563.938 6.104 40 0 KKABMO O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105318244 571400668 /nfs/dbraw/zinc/40/06/68/571400668.db2.gz LXEIOIDMJOUFFK-ZRDIBKRKSA-N 1 1 626.009 7.755 40 0 KKABMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Br ZINC000105318278 571400708 /nfs/dbraw/zinc/40/07/08/571400708.db2.gz BVNHRELUFQJUMY-UHFFFAOYSA-N 1 1 571.516 5.436 40 0 KKABMO COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105318147 571400731 /nfs/dbraw/zinc/40/07/31/571400731.db2.gz VXZYRDMTKCGMGK-UHFFFAOYSA-N 1 1 529.493 5.451 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc(OCc2ccccc2)c1 ZINC000105318214 571400748 /nfs/dbraw/zinc/40/07/48/571400748.db2.gz GTTCEZCOFRBCSI-UHFFFAOYSA-N 1 1 571.146 6.368 40 0 KKABMO COc1c(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc2ccccc2c1Br ZINC000105318377 571400907 /nfs/dbraw/zinc/40/09/07/571400907.db2.gz ATBOGAIIQMASCQ-UHFFFAOYSA-N 1 1 607.549 6.199 40 0 KKABMO O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222896494 571410960 /nfs/dbraw/zinc/41/09/60/571410960.db2.gz YPUOWYVSNLJOHI-UHFFFAOYSA-N 1 1 549.096 5.191 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 ZINC000106232568 571411637 /nfs/dbraw/zinc/41/16/37/571411637.db2.gz RFVDROONABGVED-UHFFFAOYSA-N 1 1 527.930 6.130 40 0 KKABMO 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ZINC000257208667 572307133 /nfs/dbraw/zinc/30/71/33/572307133.db2.gz BNCVKIRNRMVIOQ-JGCGQSQUSA-N 1 1 530.112 6.840 40 0 KKABMO Cc1ccsc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257220002 572308179 /nfs/dbraw/zinc/30/81/79/572308179.db2.gz DJDVRXODTUVXAK-GDLZYMKVSA-N 1 1 511.131 6.728 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 ZINC000257230251 572309157 /nfs/dbraw/zinc/30/91/57/572309157.db2.gz GBLRSWKHGAYBGU-UHFFFAOYSA-N 1 1 515.098 5.140 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cn(C)c4ccccc34)C2)ccc1Cl ZINC000257246560 572310704 /nfs/dbraw/zinc/31/07/04/572310704.db2.gz IURHQEOOOWEHNV-XIFFEERXSA-N 1 1 544.139 6.850 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cc(Br)ccc2F)C1 ZINC000257247874 572310732 /nfs/dbraw/zinc/31/07/32/572310732.db2.gz JAYCUZNKXLZYAI-VSGBNLITSA-N 1 1 566.471 5.496 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2ccc(Cl)c(F)c2)C1 ZINC000257252245 572311298 /nfs/dbraw/zinc/31/12/98/572311298.db2.gz JUBXNXPOTKWTSA-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2ccc(Cl)c(F)c2)C1 ZINC000257252245 572311299 /nfs/dbraw/zinc/31/12/99/572311299.db2.gz JUBXNXPOTKWTSA-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c2ccccc21 ZINC000257263209 572312364 /nfs/dbraw/zinc/31/23/64/572312364.db2.gz LOXDDXOPBOTVLG-PGUFJCEWSA-N 1 1 572.193 7.723 40 0 KKABMO CC(=O)N[C@]12C[N@@H+](Cc3c(C)[nH]c4ccc(F)cc43)[C@H](c3ccccc3)[C@H]1CN(C(=O)OC(C)(C)C)CC2 ZINC000257264306 572312481 /nfs/dbraw/zinc/31/24/81/572312481.db2.gz LTVKEWSWOAPLEP-OGBYTVIASA-N 1 1 520.649 5.304 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cccc(OC(F)(F)F)c3)C2)ccc1Cl ZINC000257268468 572312773 /nfs/dbraw/zinc/31/27/73/572312773.db2.gz MLUKBTIJVLHCRV-SANMLTNESA-N 1 1 541.010 5.457 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 ZINC000257275716 572313376 /nfs/dbraw/zinc/31/33/76/572313376.db2.gz NQPXFVMCBFWURO-PMERELPUSA-N 1 1 523.121 5.965 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)cc1CO ZINC000257285088 572314354 /nfs/dbraw/zinc/31/43/54/572314354.db2.gz PFOZVPPDPONOPB-YTTGMZPUSA-N 1 1 551.127 5.859 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(C(F)(F)F)cc2)Cc2cccc(Cl)c2)C1 ZINC000257284785 572314387 /nfs/dbraw/zinc/31/43/87/572314387.db2.gz PEHDSRNHNHOOCJ-JWQCQUIFSA-N 1 1 518.963 5.743 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(C(F)(F)F)cc2)Cc2cccc(Cl)c2)C1 ZINC000257284785 572314389 /nfs/dbraw/zinc/31/43/89/572314389.db2.gz PEHDSRNHNHOOCJ-JWQCQUIFSA-N 1 1 518.963 5.743 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)cc1O ZINC000257286021 572314442 /nfs/dbraw/zinc/31/44/42/572314442.db2.gz PJWFANJBHDJHJU-HKBQPEDESA-N 1 1 537.100 6.073 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2cccc(Cl)c2)Cc2cccc(Br)c2)C1 ZINC000257322843 572318231 /nfs/dbraw/zinc/31/82/31/572318231.db2.gz WHPXHNXWDLBOBS-JWQCQUIFSA-N 1 1 529.862 5.487 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2cccc(Cl)c2)Cc2cccc(Br)c2)C1 ZINC000257322843 572318232 /nfs/dbraw/zinc/31/82/32/572318232.db2.gz WHPXHNXWDLBOBS-JWQCQUIFSA-N 1 1 529.862 5.487 40 0 KKABMO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257330128 572318937 /nfs/dbraw/zinc/31/89/37/572318937.db2.gz XMZDWMQGBINKHG-SSEXGKCCSA-N 1 1 585.532 5.422 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000028115894 574410900 /nfs/dbraw/zinc/41/09/00/574410900.db2.gz WVTKBKWTSCPRNU-IHLOFXLRSA-N 1 1 622.762 7.162 40 0 endogenous,in-man KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000028115894 574410901 /nfs/dbraw/zinc/41/09/01/574410901.db2.gz WVTKBKWTSCPRNU-IHLOFXLRSA-N 1 1 622.762 7.162 40 0 endogenous,in-man KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000028115899 574410908 /nfs/dbraw/zinc/41/09/08/574410908.db2.gz WVTKBKWTSCPRNU-LOYHVIPDSA-N 1 1 622.762 7.162 40 0 endogenous,in-man KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000028115899 574410909 /nfs/dbraw/zinc/41/09/09/574410909.db2.gz WVTKBKWTSCPRNU-LOYHVIPDSA-N 1 1 622.762 7.162 40 0 endogenous,in-man KKABMO Cc1ccn(CCOc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)n1 ZINC000585271781 1069818288 /nfs/dbraw/zinc/81/82/88/1069818288.db2.gz CTRJWTWWBBBINS-AREMUKBSSA-N 1 1 504.458 5.373 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)cc2)CC1 ZINC000408926117 1070237829 /nfs/dbraw/zinc/23/78/29/1070237829.db2.gz OWQUBHWHYALLQY-UHFFFAOYSA-N 1 1 523.702 6.562 40 0 KKABMO Cc1noc(C)c1COc1ccc(C[N@@H+](CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000585269646 1071016924 /nfs/dbraw/zinc/01/69/24/1071016924.db2.gz GBDNKSYXHHBHMQ-VWLOTQADSA-N 1 1 513.638 5.224 40 0 KKABMO CCc1nccn1CCOc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OC ZINC000585272144 1071017286 /nfs/dbraw/zinc/01/72/86/1071017286.db2.gz PXDVZIXZKSPNMI-LJAQVGFWSA-N 1 1 528.093 5.209 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1ccnc1 ZINC000585270158 1071020876 /nfs/dbraw/zinc/02/08/76/1071020876.db2.gz CNEQJJPBQQEHMR-MHZLTWQESA-N 1 1 534.484 5.464 40 0 KKABMO O=C1CCCN1CCCOc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585270090 1071021983 /nfs/dbraw/zinc/02/19/83/1071021983.db2.gz DUDKHCFPIPZAKZ-HHHXNRCGSA-N 1 1 521.485 5.181 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OC ZINC000585270211 1071022475 /nfs/dbraw/zinc/02/24/75/1071022475.db2.gz CWWWOIJHLUMOJT-SSEXGKCCSA-N 1 1 542.120 5.599 40 0 KKABMO Cc1cc(C)n(CCCOc2cccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)n1 ZINC000585271035 1071025982 /nfs/dbraw/zinc/02/59/82/1071025982.db2.gz FMUXPWSPECGEBS-NDEPHWFRSA-N 1 1 532.512 6.072 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OC ZINC000585271174 1071025364 /nfs/dbraw/zinc/02/53/64/1071025364.db2.gz KWNPKYGPWLTXKD-PMERELPUSA-N 1 1 525.665 5.512 40 0 KKABMO OCCN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000585273172 1071029067 /nfs/dbraw/zinc/02/90/67/1071029067.db2.gz PPCBNPPVXUHEBR-AREMUKBSSA-N 1 1 533.738 5.009 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1ccnc1 ZINC000585272282 1071032281 /nfs/dbraw/zinc/03/22/81/1071032281.db2.gz RWOJSHAVGDLSOE-HHHXNRCGSA-N 1 1 534.484 5.464 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1cccn1 ZINC000585273800 1071033159 /nfs/dbraw/zinc/03/31/59/1071033159.db2.gz FBUUGLISFQAZBK-HHHXNRCGSA-N 1 1 534.484 5.464 40 0 KKABMO Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCCCN4CCCCC4=O)cc3)C2)cc(C)c1Cl ZINC000585279934 1071037905 /nfs/dbraw/zinc/03/79/05/1071037905.db2.gz HXNFMZFRMILHDZ-LJAQVGFWSA-N 1 1 515.094 5.144 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCCN1CCCCCC1=O ZINC000585279912 1071037967 /nfs/dbraw/zinc/03/79/67/1071037967.db2.gz HGPPGHWZLJQDIB-WJOKGBTCSA-N 1 1 542.692 5.456 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000408926127 1071075368 /nfs/dbraw/zinc/07/53/68/1071075368.db2.gz OXKRPLYGGJCODL-UHFFFAOYSA-N 1 1 544.548 5.987 40 0 KKABMO CC(C)Oc1ccc(C(O)=C2[C@H](C(=O)c3ccc(Cl)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370220 1071306886 /nfs/dbraw/zinc/30/68/86/1071306886.db2.gz GATDCOANDSLCMG-LRXFEKEMSA-N 1 1 589.091 7.109 40 0 KKABMO COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000408700518 1071454447 /nfs/dbraw/zinc/45/44/47/1071454447.db2.gz HGSDAPYSFPCRAS-UHFFFAOYSA-N 1 1 575.775 5.153 40 0 KKABMO O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714392 1071477181 /nfs/dbraw/zinc/47/71/81/1071477181.db2.gz PWGSIVDQGUGHJB-VWLOTQADSA-N 1 1 586.585 5.469 40 0 KKABMO Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3C[C@@H]2C)cc1 ZINC000408711023 1071503983 /nfs/dbraw/zinc/50/39/83/1071503983.db2.gz NAYRZQILHOYYJI-SANMLTNESA-N 1 1 565.739 5.682 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000409004658 1071632066 /nfs/dbraw/zinc/63/20/66/1071632066.db2.gz PSFWFWSYDCBUCA-UHFFFAOYSA-N 1 1 567.755 5.162 40 0 KKABMO S=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409373339 1072642364 /nfs/dbraw/zinc/64/23/64/1072642364.db2.gz UUJCNCGWTDHPAT-UHFFFAOYSA-N 1 1 505.898 6.719 40 0 KKABMO S=C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409370870 1072652523 /nfs/dbraw/zinc/65/25/23/1072652523.db2.gz CLQXIGTXGJTZLF-UHFFFAOYSA-N 1 1 550.349 6.828 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)c1 ZINC000409369247 1072660255 /nfs/dbraw/zinc/66/02/55/1072660255.db2.gz AHCUJRBUMIAPQU-UHFFFAOYSA-N 1 1 555.700 5.108 40 0 KKABMO S=C(c1ccc(OCc2cccc3ccccc32)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409368577 1072663152 /nfs/dbraw/zinc/66/31/52/1072663152.db2.gz CMRINBYJILLLQK-UHFFFAOYSA-N 1 1 531.519 6.675 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(C)cc1 ZINC000409393902 1072724387 /nfs/dbraw/zinc/72/43/87/1072724387.db2.gz ZAGUSGRONYOWDT-UHFFFAOYSA-N 1 1 583.754 5.441 40 0 KKABMO C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1)c1ccccc1 ZINC000409388428 1072737027 /nfs/dbraw/zinc/73/70/27/1072737027.db2.gz HAJPQDXMEGBJDO-RUZDIDTESA-N 1 1 604.172 5.692 40 0 KKABMO C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1 ZINC000409236830 1073036543 /nfs/dbraw/zinc/03/65/43/1073036543.db2.gz HSYZRXZSYMZSAL-HHHXNRCGSA-N 1 1 567.755 5.593 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409256702 1073156205 /nfs/dbraw/zinc/15/62/05/1073156205.db2.gz OXAFHCKTUACSOF-UHFFFAOYSA-N 1 1 538.113 5.558 40 0 KKABMO COc1cc([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139099 1073184305 /nfs/dbraw/zinc/18/43/05/1073184305.db2.gz JOJZUXJZKFSQTL-PWUYWRBVSA-N 1 1 788.891 6.169 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000409267167 1073197153 /nfs/dbraw/zinc/19/71/53/1073197153.db2.gz MDLZWWUZCFFQCJ-UHFFFAOYSA-N 1 1 513.585 5.216 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccc(OC)c(OC)c3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000001374010 551653083 /nfs/dbraw/zinc/65/30/83/551653083.db2.gz CJVKWROCGARHMO-VWLOTQADSA-N 1 1 532.689 5.045 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccc(OC)c(OC)c3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000001374010 551653084 /nfs/dbraw/zinc/65/30/84/551653084.db2.gz CJVKWROCGARHMO-VWLOTQADSA-N 1 1 532.689 5.045 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374139 551653113 /nfs/dbraw/zinc/65/31/13/551653113.db2.gz BSOQGJKESJUPIA-VWLOTQADSA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374139 551653114 /nfs/dbraw/zinc/65/31/14/551653114.db2.gz BSOQGJKESJUPIA-VWLOTQADSA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374140 551653140 /nfs/dbraw/zinc/65/31/40/551653140.db2.gz BSOQGJKESJUPIA-RUZDIDTESA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374140 551653142 /nfs/dbraw/zinc/65/31/42/551653142.db2.gz BSOQGJKESJUPIA-RUZDIDTESA-N 1 1 532.689 5.181 40 0 KKABMO Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2C[NH+]2CCCCCC2)cc1 ZINC000001785092 551698879 /nfs/dbraw/zinc/69/88/79/551698879.db2.gz BOPVXNQOQQABDK-UHFFFAOYSA-N 1 1 579.615 8.125 40 0 KKABMO CC1(C)[C@H]2CC[C@]1(C)C[N@@H+](C[C@H](O)Cn1c3ccccc3c3cc(I)ccc31)C2 ZINC000006077233 552528498 /nfs/dbraw/zinc/52/84/98/552528498.db2.gz ONISKAOMGDOZDW-FXJWSJNKSA-N 1 1 502.440 5.518 40 0 KKABMO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006301179 552580379 /nfs/dbraw/zinc/58/03/79/552580379.db2.gz WXUXDBDMDQQLJU-MUUNZHRXSA-N 1 1 526.685 5.324 40 0 KKABMO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006301179 552580380 /nfs/dbraw/zinc/58/03/80/552580380.db2.gz WXUXDBDMDQQLJU-MUUNZHRXSA-N 1 1 526.685 5.324 40 0 KKABMO COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)[N@@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006443827 552586102 /nfs/dbraw/zinc/58/61/02/552586102.db2.gz CMORXBIPQBIECZ-MHZLTWQESA-N 1 1 512.658 5.016 40 0 KKABMO COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)[N@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006443827 552586103 /nfs/dbraw/zinc/58/61/03/552586103.db2.gz CMORXBIPQBIECZ-MHZLTWQESA-N 1 1 512.658 5.016 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 ZINC000008898228 553180197 /nfs/dbraw/zinc/18/01/97/553180197.db2.gz RQYASRUQAMSBKR-UHFFFAOYSA-N 1 1 513.903 5.740 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063977 553443753 /nfs/dbraw/zinc/44/37/53/553443753.db2.gz BBSZKKFUDMUOFK-GDLZYMKVSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063977 553443756 /nfs/dbraw/zinc/44/37/56/553443756.db2.gz BBSZKKFUDMUOFK-GDLZYMKVSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064990 553444375 /nfs/dbraw/zinc/44/43/75/553444375.db2.gz DBKJUMRYNDYSHY-SSEXGKCCSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064990 553444376 /nfs/dbraw/zinc/44/43/76/553444376.db2.gz DBKJUMRYNDYSHY-SSEXGKCCSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494578 553460297 /nfs/dbraw/zinc/46/02/97/553460297.db2.gz MJHZBQMTWUMMFA-DEOSSOPVSA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494578 553460299 /nfs/dbraw/zinc/46/02/99/553460299.db2.gz MJHZBQMTWUMMFA-DEOSSOPVSA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495810 553462862 /nfs/dbraw/zinc/46/28/62/553462862.db2.gz JITLTDWRNTWWBD-MUUNZHRXSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495810 553462864 /nfs/dbraw/zinc/46/28/64/553462864.db2.gz JITLTDWRNTWWBD-MUUNZHRXSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495877 553463121 /nfs/dbraw/zinc/46/31/21/553463121.db2.gz GUFKLDBXIJABJV-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495877 553463123 /nfs/dbraw/zinc/46/31/23/553463123.db2.gz GUFKLDBXIJABJV-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495876 553463139 /nfs/dbraw/zinc/46/31/39/553463139.db2.gz GUFKLDBXIJABJV-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495876 553463141 /nfs/dbraw/zinc/46/31/41/553463141.db2.gz GUFKLDBXIJABJV-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495932 553463361 /nfs/dbraw/zinc/46/33/61/553463361.db2.gz SEDGHEAMXAEGNJ-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495932 553463363 /nfs/dbraw/zinc/46/33/63/553463363.db2.gz SEDGHEAMXAEGNJ-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013499378 553465446 /nfs/dbraw/zinc/46/54/46/553465446.db2.gz IHTIEPYSALKOPJ-NDEPHWFRSA-N 1 1 530.673 5.256 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(C)c1 ZINC000013565012 553472597 /nfs/dbraw/zinc/47/25/97/553472597.db2.gz WSMVCMQKCXJCOU-UHFFFAOYSA-N 1 1 502.684 5.833 40 0 KKABMO COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000014277099 553509929 /nfs/dbraw/zinc/50/99/29/553509929.db2.gz PWSPTOLXFAKVKH-UHFFFAOYSA-N 1 1 509.075 5.106 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1 ZINC000014291076 553511593 /nfs/dbraw/zinc/51/15/93/553511593.db2.gz AWRXIISXKUSWTC-VMPITWQZSA-N 1 1 504.845 6.701 40 0 KKABMO C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](OC(=O)c6ccco6)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070664528 553594689 /nfs/dbraw/zinc/59/46/89/553594689.db2.gz QDRWJGGEHHAYQU-XRZLBCKZSA-N 1 1 523.714 5.344 40 0 KKABMO CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]2C[C@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C[C@@H]2CC)cc1 ZINC000070670141 553600261 /nfs/dbraw/zinc/60/02/61/553600261.db2.gz KQLDASGMVSYSES-XTTIIZODSA-N 1 1 628.810 6.895 40 0 KKABMO CCc1cc([C@@H](c2cccc(F)c2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218741 553614444 /nfs/dbraw/zinc/61/44/44/553614444.db2.gz HBSWPPJKZNNVNK-GDLZYMKVSA-N 1 1 513.682 6.609 40 0 KKABMO CCc1cc([C@@H](c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218729 553614452 /nfs/dbraw/zinc/61/44/52/553614452.db2.gz UHPSGMODQBQNSQ-GDLZYMKVSA-N 1 1 530.137 7.123 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(OC)c(cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000073355770 553653630 /nfs/dbraw/zinc/65/36/30/553653630.db2.gz UUURWWVPMHAACP-LOYHVIPDSA-N 1 1 622.762 7.162 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(OC)c(cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000073355770 553653632 /nfs/dbraw/zinc/65/36/32/553653632.db2.gz UUURWWVPMHAACP-LOYHVIPDSA-N 1 1 622.762 7.162 40 0 KKABMO CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(OCC(C)C)cc1 ZINC000079204463 553669937 /nfs/dbraw/zinc/66/99/37/553669937.db2.gz IOJSFOKYYCHIOW-ZYWCCJJSSA-N 1 1 656.864 7.531 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)cc2)cc1C ZINC000020060771 553672521 /nfs/dbraw/zinc/67/25/21/553672521.db2.gz RUWAKYFDMPLYSO-UHFFFAOYSA-N 1 1 525.674 5.915 40 0 KKABMO CCCCc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000020081336 553680244 /nfs/dbraw/zinc/68/02/44/553680244.db2.gz MYUXOZFNHQSPOM-UHFFFAOYSA-N 1 1 520.743 5.409 40 0 KKABMO O[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000022036217 553723227 /nfs/dbraw/zinc/72/32/27/553723227.db2.gz BICXAQOJMBZLJO-HSZRJFAPSA-N 1 1 542.510 6.850 40 0 KKABMO CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022446649 553742235 /nfs/dbraw/zinc/74/22/35/553742235.db2.gz LRWSFOSWNAQHHW-UHFFFAOYSA-N 1 1 549.703 6.829 40 0 in-man KKABMO NC(=O)[C@H]1C[N@@H+](CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000022447482 553742247 /nfs/dbraw/zinc/74/22/47/553742247.db2.gz IWMYIWLIESDFRZ-HHHXNRCGSA-N 1 1 604.529 5.266 40 0 in-man KKABMO Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000022525009 553744462 /nfs/dbraw/zinc/74/44/62/553744462.db2.gz PHWANNWIHRGODG-LJQANCHMSA-N 1 1 512.075 5.933 40 0 KKABMO COc1ccc(C(=O)[C@H]([C@@H](c2ccccc2)[N@H+]2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000022593917 553747912 /nfs/dbraw/zinc/74/79/12/553747912.db2.gz JKRLPKPFJZYJAE-SAIUNTKASA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@H]([C@@H](c2ccccc2)N2CCc3ccccc3C2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022593917 553747916 /nfs/dbraw/zinc/74/79/16/553747916.db2.gz JKRLPKPFJZYJAE-SAIUNTKASA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@H]([C@@H](c2ccccc2)N2CCc3ccccc3C2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022593917 553747917 /nfs/dbraw/zinc/74/79/17/553747917.db2.gz JKRLPKPFJZYJAE-SAIUNTKASA-N 1 1 502.658 6.104 40 0 KKABMO COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc(OC)c4OC)cc1C[C@H]3CN(C)C2 ZINC000098003565 554055114 /nfs/dbraw/zinc/05/51/14/554055114.db2.gz GBCVQFRXHFMNCA-ABYGYWHVSA-N 1 1 682.814 6.760 40 0 KKABMO C[N@@H+](Cc1cc(Br)cc(Br)c1NC(=O)c1ccc(Cn2cc(Br)cn2)o1)C1CCCCC1 ZINC000098045865 554134157 /nfs/dbraw/zinc/13/41/57/554134157.db2.gz QLQMUJYLLDZUQE-UHFFFAOYSA-N 1 1 629.191 6.829 40 0 KKABMO CS(=O)(=O)CC[NH2+]Cc1ccc(-c2cc(Nc3ncnc4ccccc43)cc(Cl)c2OCc2cccc(F)c2)o1 ZINC000100001867 554177466 /nfs/dbraw/zinc/17/74/66/554177466.db2.gz VDMBHCRXDHSJBS-UHFFFAOYSA-N 1 1 581.069 6.139 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000036628251 554228124 /nfs/dbraw/zinc/22/81/24/554228124.db2.gz RJXBMFJFALJAJA-SFQUDFHCSA-N 1 1 529.644 5.767 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 ZINC000036628167 554228218 /nfs/dbraw/zinc/22/82/18/554228218.db2.gz JWFLYIJYUPXBMN-DTQAZKPQSA-N 1 1 520.036 6.103 40 0 KKABMO CC(C)(C)c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1 ZINC000036628132 554228293 /nfs/dbraw/zinc/22/82/93/554228293.db2.gz MUHRXORETMNXEF-UHFFFAOYSA-N 1 1 515.661 6.347 40 0 KKABMO O=C(/C=C/c1ccccc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000036628287 554228634 /nfs/dbraw/zinc/22/86/34/554228634.db2.gz WFFWSVRNDOOOJS-LFIBNONCSA-N 1 1 520.036 6.103 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)c1 ZINC000036628374 554228872 /nfs/dbraw/zinc/22/88/72/554228872.db2.gz KPWOECUFDKGIHG-FOCLMDBBSA-N 1 1 529.644 5.767 40 0 KKABMO O=C(c1cccc(F)c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000036628464 554229126 /nfs/dbraw/zinc/22/91/26/554229126.db2.gz YEXGZIVLRSEQOD-UHFFFAOYSA-N 1 1 511.988 5.842 40 0 KKABMO O=C(/C=C/c1ccccc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000036628472 554229156 /nfs/dbraw/zinc/22/91/56/554229156.db2.gz RZVGNRAHTLJJLC-CCEZHUSRSA-N 1 1 520.036 6.103 40 0 KKABMO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000054281430 554349210 /nfs/dbraw/zinc/34/92/10/554349210.db2.gz UJPMVKJNKIXEER-GDLZYMKVSA-N 1 1 529.681 6.677 40 0 KKABMO CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000054350346 554349568 /nfs/dbraw/zinc/34/95/68/554349568.db2.gz CNKIEQBJIAKYBT-SSEXGKCCSA-N 1 1 525.718 6.873 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376888 554360236 /nfs/dbraw/zinc/36/02/36/554360236.db2.gz AHWIJHQWMKKXCF-GDLZYMKVSA-N 1 1 538.671 5.823 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376888 554360239 /nfs/dbraw/zinc/36/02/39/554360239.db2.gz AHWIJHQWMKKXCF-GDLZYMKVSA-N 1 1 538.671 5.823 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000100376579 554360299 /nfs/dbraw/zinc/36/02/99/554360299.db2.gz CLRBSRSXOCNDJO-GDLZYMKVSA-N 1 1 540.643 5.297 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000100376579 554360302 /nfs/dbraw/zinc/36/03/02/554360302.db2.gz CLRBSRSXOCNDJO-GDLZYMKVSA-N 1 1 540.643 5.297 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100376820 554360336 /nfs/dbraw/zinc/36/03/36/554360336.db2.gz UBDKFFORLKCFHQ-PMERELPUSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100376820 554360339 /nfs/dbraw/zinc/36/03/39/554360339.db2.gz UBDKFFORLKCFHQ-PMERELPUSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100377233 554360374 /nfs/dbraw/zinc/36/03/74/554360374.db2.gz NHWKDRVYLCXHOF-SANMLTNESA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100377233 554360376 /nfs/dbraw/zinc/36/03/76/554360376.db2.gz NHWKDRVYLCXHOF-SANMLTNESA-N 1 1 544.700 5.541 40 0 KKABMO CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000059331780 554391057 /nfs/dbraw/zinc/39/10/57/554391057.db2.gz UUXZTPSSRGXVIX-UHFFFAOYSA-N 1 1 523.102 5.578 40 0 KKABMO CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000059331799 554391362 /nfs/dbraw/zinc/39/13/62/554391362.db2.gz GIJHHXCWCLZPLQ-UHFFFAOYSA-N 1 1 520.674 5.310 40 0 KKABMO CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000059331786 554391448 /nfs/dbraw/zinc/39/14/48/554391448.db2.gz WHYMZLBVGWDGIZ-UHFFFAOYSA-N 1 1 521.130 6.087 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2Cl)CC1 ZINC000059331815 554391546 /nfs/dbraw/zinc/39/15/46/554391546.db2.gz WOZLKWMFZJBFCM-UHFFFAOYSA-N 1 1 517.482 5.831 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000059559209 554407182 /nfs/dbraw/zinc/40/71/82/554407182.db2.gz KRSWILNHDPFBIM-UHFFFAOYSA-N 1 1 506.433 6.828 40 0 KKABMO CCc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059785692 554430238 /nfs/dbraw/zinc/43/02/38/554430238.db2.gz DEXFPUZLJYSAEO-ROFWYLAISA-N 1 1 527.624 5.417 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000059929322 554477865 /nfs/dbraw/zinc/47/78/65/554477865.db2.gz UNFVBNJDTJKQRO-YTTGMZPUSA-N 1 1 581.782 5.435 40 0 KKABMO COc1ccccc1[C@@H](c1c(C)[nH]c2ccccc21)[NH+]1CCN([C@@H](c2c(C)[nH]c3ccccc32)c2ccccc2OC)CC1 ZINC000100868763 554497518 /nfs/dbraw/zinc/49/75/18/554497518.db2.gz PMHOLWFFENZCFE-MAZIBIHTSA-N 1 1 584.764 7.780 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 ZINC000060060309 554498903 /nfs/dbraw/zinc/49/89/03/554498903.db2.gz JLWWJJXSDVZWNB-UHFFFAOYSA-N 1 1 543.476 5.384 40 0 KKABMO COc1ccc2cc(Br)ccc2c1CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100920094 554521104 /nfs/dbraw/zinc/52/11/04/554521104.db2.gz MMXKOEXUWHJMEA-UHFFFAOYSA-N 1 1 529.478 6.087 40 0 KKABMO Cc1nccn1C[C@H]1CCc2c(c3cc(Cc4ccc5c(c4)c4c(n5C)CC[C@H](Cn5cc[nH+]c5C)C4=O)ccc3n2C)C1=O ZINC000067665267 554533728 /nfs/dbraw/zinc/53/37/28/554533728.db2.gz JTVFJNKLNVONRS-KAYWLYCHSA-N 1 1 598.751 6.161 40 0 in-vitro KKABMO COc1ccc(C[NH+](Cc2ccc(OC)cc2)C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 ZINC000067870599 554533853 /nfs/dbraw/zinc/53/38/53/554533853.db2.gz YDWFEZOLMCTWHY-ZYPDKHHRSA-N 1 1 586.780 7.138 40 0 biogenic,in-vitro KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F ZINC000100990672 554550111 /nfs/dbraw/zinc/55/01/11/554550111.db2.gz LEEODXBYJGQATF-UHFFFAOYSA-N 1 1 543.611 5.225 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc(OC)c1OC ZINC000101215468 554681142 /nfs/dbraw/zinc/68/11/42/554681142.db2.gz PUSUQKNWXRBXAN-UHFFFAOYSA-N 1 1 563.658 5.384 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000101215704 554681613 /nfs/dbraw/zinc/68/16/13/554681613.db2.gz PCVKOVHLNYNTPE-UHFFFAOYSA-N 1 1 567.621 5.215 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000101215843 554681999 /nfs/dbraw/zinc/68/19/99/554681999.db2.gz BNVWOZPFYSBRLC-UHFFFAOYSA-N 1 1 553.666 6.602 40 0 KKABMO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216308 554683176 /nfs/dbraw/zinc/68/31/76/554683176.db2.gz FHJAVBNUWSVEHU-UHFFFAOYSA-N 1 1 592.914 6.775 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1 ZINC000101216352 554683488 /nfs/dbraw/zinc/68/34/88/554683488.db2.gz VVIKFSCPKJAFTO-BUHFOSPRSA-N 1 1 550.062 6.112 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3C)CC2)c1 ZINC000101216425 554683653 /nfs/dbraw/zinc/68/36/53/554683653.db2.gz ISERRNYEFYOCCQ-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO COc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000102512191 554946791 /nfs/dbraw/zinc/94/67/91/554946791.db2.gz WMPQAORGZVONAJ-ULNSLHSMSA-N 1 1 590.518 5.741 40 0 KKABMO Cc1ccc(-c2nn(-c3ccccc3)cc2CNCCC[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 ZINC000102584548 554973061 /nfs/dbraw/zinc/97/30/61/554973061.db2.gz YDIVCOUNJBDFRT-UHFFFAOYSA-N 1 1 566.753 7.278 40 0 KKABMO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102767364 555055483 /nfs/dbraw/zinc/05/54/83/555055483.db2.gz ANUUHNWUMFIDJC-UHFFFAOYSA-N 1 1 617.153 5.612 40 0 KKABMO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000102769341 555056952 /nfs/dbraw/zinc/05/69/52/555056952.db2.gz GKIKOHDMJGPJMJ-JHPWSJGBSA-N 1 1 542.035 5.062 40 0 KKABMO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000102769341 555056955 /nfs/dbraw/zinc/05/69/55/555056955.db2.gz GKIKOHDMJGPJMJ-JHPWSJGBSA-N 1 1 542.035 5.062 40 0 KKABMO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12 ZINC000102776649 555062874 /nfs/dbraw/zinc/06/28/74/555062874.db2.gz WPPQNQIKKSVHIQ-NCDPTZDWSA-N 1 1 548.042 5.816 40 0 KKABMO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12 ZINC000102776649 555062877 /nfs/dbraw/zinc/06/28/77/555062877.db2.gz WPPQNQIKKSVHIQ-NCDPTZDWSA-N 1 1 548.042 5.816 40 0 KKABMO CCc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000103518443 555423926 /nfs/dbraw/zinc/42/39/26/555423926.db2.gz PJAKLDZWFIABNU-LZEUDMGESA-N 1 1 556.460 5.026 40 0 KKABMO COc1ccc(CN(Cc2ccc(OC)cc2)C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1 ZINC000067870605 565116635 /nfs/dbraw/zinc/11/66/35/565116635.db2.gz OOGJHOSMUINDSP-QXIHQKPUSA-N 1 1 528.741 5.975 40 0 biogenic,in-vitro KKABMO COc1ccc(C[NH+](Cc2ccc(OC)cc2)C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1 ZINC000067870605 565116638 /nfs/dbraw/zinc/11/66/38/565116638.db2.gz OOGJHOSMUINDSP-QXIHQKPUSA-N 1 1 528.741 5.975 40 0 biogenic,in-vitro KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)cc3OC)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288055 571361613 /nfs/dbraw/zinc/36/16/13/571361613.db2.gz BSKCIARFZJDADB-OSZGUBSQSA-N 1 1 614.698 6.474 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC)c(OC)c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287973 571361617 /nfs/dbraw/zinc/36/16/17/571361617.db2.gz FRFQVSQWJGZNEN-FBMCJCTKSA-N 1 1 614.698 6.474 40 0 KKABMO COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1 ZINC000103528685 571361709 /nfs/dbraw/zinc/36/17/09/571361709.db2.gz STOAPNMOTXHAIM-KCQQKVKYSA-N 1 1 556.618 5.686 40 0 KKABMO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000222562587 571371527 /nfs/dbraw/zinc/37/15/27/571371527.db2.gz UJZADKTYGURHJR-UHFFFAOYSA-N 1 1 537.085 5.061 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@H]2C[C@H]3C[N@@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000104165578 571375930 /nfs/dbraw/zinc/37/59/30/571375930.db2.gz BNDUDIBOEIONRT-HFJLIZKUSA-N 1 1 604.744 5.551 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@H]2C[C@H]3C[N@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000104165578 571375931 /nfs/dbraw/zinc/37/59/31/571375931.db2.gz BNDUDIBOEIONRT-HFJLIZKUSA-N 1 1 604.744 5.551 40 0 KKABMO CCc1ccccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000104647280 571382157 /nfs/dbraw/zinc/38/21/57/571382157.db2.gz KNBJPNLWPKWVSD-UHFFFAOYSA-N 1 1 553.728 5.378 40 0 KKABMO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Cl ZINC000105318118 571400526 /nfs/dbraw/zinc/40/05/26/571400526.db2.gz FOFMSMZGPCMZSR-UHFFFAOYSA-N 1 1 529.493 5.451 40 0 KKABMO CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc(OCC)c1OCC ZINC000105318273 571400697 /nfs/dbraw/zinc/40/06/97/571400697.db2.gz YJMXVMIWEWJKGI-UHFFFAOYSA-N 1 1 580.726 5.471 40 0 KKABMO COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105318336 571400913 /nfs/dbraw/zinc/40/09/13/571400913.db2.gz VSRVVMYVADUFIJ-UHFFFAOYSA-N 1 1 547.483 5.590 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1 ZINC000105318845 571401241 /nfs/dbraw/zinc/40/12/41/571401241.db2.gz QKHWFRRNMDQMFW-QPJJXVBHSA-N 1 1 549.911 6.185 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccc(C)c(Cl)c4)o3)cc2Cl)CC1 ZINC000112229377 571433938 /nfs/dbraw/zinc/43/39/38/571433938.db2.gz WAMCDLNPMWCNKM-DHZHZOJOSA-N 1 1 543.520 6.230 40 0 KKABMO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@H](OC(C)=O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918211 571444502 /nfs/dbraw/zinc/44/45/02/571444502.db2.gz GYQGIZSWANUMBG-LNBDEAMBSA-N 1 1 577.762 6.423 40 0 KKABMO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@H](OC(C)=O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918211 571444503 /nfs/dbraw/zinc/44/45/03/571444503.db2.gz GYQGIZSWANUMBG-LNBDEAMBSA-N 1 1 577.762 6.423 40 0 KKABMO CCCC[N@H+]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1 ZINC000136460188 571449394 /nfs/dbraw/zinc/44/93/94/571449394.db2.gz DZPAABGOOAWABR-OQYJSAOUSA-N 1 1 579.781 7.444 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 ZINC000140033612 571454556 /nfs/dbraw/zinc/45/45/56/571454556.db2.gz JQIGPUCXKGGCKR-UHFFFAOYSA-N 1 1 543.476 5.384 40 0 KKABMO O=C(CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1 ZINC000150383104 571467591 /nfs/dbraw/zinc/46/75/91/571467591.db2.gz HVKWENLMXRPRPM-GWHBCOKCSA-N 1 1 752.980 9.909 40 0 KKABMO O=C(Nc1ccc(NC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000150383778 571467924 /nfs/dbraw/zinc/46/79/24/571467924.db2.gz LZSGVKKYJAJQQH-UHFFFAOYSA-N 1 1 664.854 7.565 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1 ZINC000224366145 571531015 /nfs/dbraw/zinc/53/10/15/571531015.db2.gz AWOSHKOEJUWVQI-UHFFFAOYSA-N 1 1 506.646 6.212 40 0 KKABMO Cc1oc2c(cc3c(C)c(CC(=O)N4CCCC5=C[C@H]6C[C@H](C[N@H+]7CCCC[C@H]67)[C@@H]54)c(=O)oc3c2C)c1C ZINC000208192281 571573442 /nfs/dbraw/zinc/57/34/42/571573442.db2.gz PUKGBOVQWWGCRG-OTZAEGHNSA-N 1 1 514.666 5.737 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2Cl)c1 ZINC000224608651 571585678 /nfs/dbraw/zinc/58/56/78/571585678.db2.gz QBXXTZFYIDXEPL-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2Cl)cc1C ZINC000224608716 571585691 /nfs/dbraw/zinc/58/56/91/571585691.db2.gz KHBQAMALQPXPQN-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2)cc1 ZINC000215943171 571588858 /nfs/dbraw/zinc/58/88/58/571588858.db2.gz ZNNGEDJIKYQGLR-UHFFFAOYSA-N 1 1 560.119 5.997 40 0 KKABMO O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000216337962 571594930 /nfs/dbraw/zinc/59/49/30/571594930.db2.gz GKOHCLAEJPLIJT-UHFFFAOYSA-N 1 1 546.092 5.688 40 0 KKABMO COc1ccc([C@H](CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000216509928 571597068 /nfs/dbraw/zinc/59/70/68/571597068.db2.gz OCRSYLSQEIIIEG-YTTGMZPUSA-N 1 1 583.754 5.381 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2Cl)cc1 ZINC000224663387 571598533 /nfs/dbraw/zinc/59/85/33/571598533.db2.gz JKKREENEONSLKM-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 ZINC000224677742 571601456 /nfs/dbraw/zinc/60/14/56/571601456.db2.gz WFMZLBXSMUQOEJ-UHFFFAOYSA-N 1 1 557.159 7.578 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1 ZINC000224717827 571609553 /nfs/dbraw/zinc/60/95/53/571609553.db2.gz ULJUVQREHDZTNS-UHFFFAOYSA-N 1 1 604.172 5.806 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224837502 571621954 /nfs/dbraw/zinc/62/19/54/571621954.db2.gz GGMMTOMWLBWVRS-UHFFFAOYSA-N 1 1 618.199 6.107 40 0 KKABMO C[C@@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225582640 571941583 /nfs/dbraw/zinc/94/15/83/571941583.db2.gz LXSGQAYZHACEPI-HXUWFJFHSA-N 1 1 505.486 6.324 40 0 KKABMO O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225839657 572075402 /nfs/dbraw/zinc/07/54/02/572075402.db2.gz APJGEZXOZJPXJU-UHFFFAOYSA-N 1 1 578.454 5.208 40 0 KKABMO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCC[N@H+](Cc5ccc(Cl)cc5Cl)C4)cc32)cc1 ZINC000225907105 572080988 /nfs/dbraw/zinc/08/09/88/572080988.db2.gz OSFXIGUJDDPWNH-JOCHJYFZSA-N 1 1 538.475 6.056 40 0 KKABMO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCC[N@@H+](Cc5ccc(Cl)cc5Cl)C4)cc32)cc1 ZINC000225907105 572080991 /nfs/dbraw/zinc/08/09/91/572080991.db2.gz OSFXIGUJDDPWNH-JOCHJYFZSA-N 1 1 538.475 6.056 40 0 KKABMO Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)c1 ZINC000225938164 572084996 /nfs/dbraw/zinc/08/49/96/572084996.db2.gz WVPBBPNUTLBSSL-UHFFFAOYSA-N 1 1 567.755 5.428 40 0 KKABMO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226016968 572105129 /nfs/dbraw/zinc/10/51/29/572105129.db2.gz KNXDMSFYFSFQMC-UHFFFAOYSA-N 1 1 601.954 5.460 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Br)cc2)cc1 ZINC000226026573 572108495 /nfs/dbraw/zinc/10/84/95/572108495.db2.gz VVOKDVNMUAAKGC-UHFFFAOYSA-N 1 1 615.981 5.768 40 0 KKABMO O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226030499 572110075 /nfs/dbraw/zinc/11/00/75/572110075.db2.gz MQRSSEUJQVCXOB-UHFFFAOYSA-N 1 1 577.921 5.614 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2Cl)cc1 ZINC000226031155 572110095 /nfs/dbraw/zinc/11/00/95/572110095.db2.gz DEIUHLZIORJYRG-UHFFFAOYSA-N 1 1 571.530 5.659 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2cccc(C)c2)cc1 ZINC000226031734 572110265 /nfs/dbraw/zinc/11/02/65/572110265.db2.gz FHNIOBPIVUWIEE-UHFFFAOYSA-N 1 1 551.112 5.314 40 0 KKABMO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1Cl ZINC000226052843 572117836 /nfs/dbraw/zinc/11/78/36/572117836.db2.gz VLJBDBZMUNTQNY-UHFFFAOYSA-N 1 1 587.529 5.012 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2)cc1Cl ZINC000226068553 572125059 /nfs/dbraw/zinc/12/50/59/572125059.db2.gz PBNMHHIZHQOFPH-UHFFFAOYSA-N 1 1 601.556 5.750 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CC[NH+]([C@@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000229802770 572160111 /nfs/dbraw/zinc/16/01/11/572160111.db2.gz LSPMWFUTMYCCNB-PNIVXLCQSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN([C@@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000229802770 572160116 /nfs/dbraw/zinc/16/01/16/572160116.db2.gz LSPMWFUTMYCCNB-PNIVXLCQSA-N 1 1 526.688 6.604 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408530406 572171803 /nfs/dbraw/zinc/17/18/03/572171803.db2.gz KVYIKDMCTZJXQU-UHFFFAOYSA-N 1 1 581.738 5.141 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000408547605 572226377 /nfs/dbraw/zinc/22/63/77/572226377.db2.gz JUSUNLHRZRGNDB-UHFFFAOYSA-N 1 1 525.674 5.343 40 0 KKABMO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408589880 572267480 /nfs/dbraw/zinc/26/74/80/572267480.db2.gz GHHSTUZISHZXEK-SSEXGKCCSA-N 1 1 574.146 5.163 40 0 KKABMO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 ZINC000253500387 572294270 /nfs/dbraw/zinc/29/42/70/572294270.db2.gz JASQBBMBXQULKV-LEAFIULHSA-N 1 1 514.674 5.165 40 0 KKABMO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 ZINC000253500387 572294272 /nfs/dbraw/zinc/29/42/72/572294272.db2.gz JASQBBMBXQULKV-LEAFIULHSA-N 1 1 514.674 5.165 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2ccc(F)c(Cl)c2)C1 ZINC000257210421 572307273 /nfs/dbraw/zinc/30/72/73/572307273.db2.gz BUNFARWJXSTQGW-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2ccc(F)c(Cl)c2)C1 ZINC000257210421 572307274 /nfs/dbraw/zinc/30/72/74/572307274.db2.gz BUNFARWJXSTQGW-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO COc1c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)nn1C ZINC000257212436 572307502 /nfs/dbraw/zinc/30/75/02/572307502.db2.gz CDKNBDSUKBGWEO-SSEXGKCCSA-N 1 1 539.120 5.409 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3cn(C(C)C)c4ccccc34)C2)ccc1Cl ZINC000257217655 572308016 /nfs/dbraw/zinc/30/80/16/572308016.db2.gz CZYUYSKOUIBWJE-JGCGQSQUSA-N 1 1 551.175 6.009 40 0 KKABMO CC[N@@H+](CCCNC(=O)C1(Cc2cccc(-c3cccc(OC)c3)c2)CCOCC1)Cc1ccccc1 ZINC000257218622 572308036 /nfs/dbraw/zinc/30/80/36/572308036.db2.gz DDUXGKQYAOHTIJ-UHFFFAOYSA-N 1 1 500.683 5.730 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccc(-c4ccccc4F)o3)C2)CC1 ZINC000257217517 572308110 /nfs/dbraw/zinc/30/81/10/572308110.db2.gz CZHVKCPWIGZXBR-PMERELPUSA-N 1 1 554.062 5.205 40 0 KKABMO O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)C[N@H+]2Cc1ccccc1 ZINC000257221957 572308325 /nfs/dbraw/zinc/30/83/25/572308325.db2.gz DRHGYCZZJIIAJZ-RGSZASNESA-N 1 1 537.010 5.586 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3cccc(OC(F)(F)F)c3)C2)ccc1Cl ZINC000257225525 572308712 /nfs/dbraw/zinc/30/87/12/572308712.db2.gz FGOYERSIHUUNAO-HHHXNRCGSA-N 1 1 554.053 5.372 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1 ZINC000257238533 572309979 /nfs/dbraw/zinc/30/99/79/572309979.db2.gz HLMBBEMTJGLMNU-WJOKGBTCSA-N 1 1 584.544 5.600 40 0 KKABMO CC1(C)CCC2(CC[NH+](CC(=O)Nc3cccc4ccccc43)CC2)CN1S(=O)(=O)c1cccc(F)c1 ZINC000257253132 572311262 /nfs/dbraw/zinc/31/12/62/572311262.db2.gz JXRZLAOHIROHQN-UHFFFAOYSA-N 1 1 523.674 5.263 40 0 KKABMO Cc1cccnc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257252755 572311301 /nfs/dbraw/zinc/31/13/01/572311301.db2.gz JWAROIKWIURMJJ-SSEXGKCCSA-N 1 1 506.090 6.062 40 0 KKABMO CCOc1cc([C@H]2C[N@@H+](Cc3c[nH]nc3-c3ccc(Cl)cc3)[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1O ZINC000257266910 572312578 /nfs/dbraw/zinc/31/25/78/572312578.db2.gz MFDDSZSPIDUDIG-UBFVSLLYSA-N 1 1 553.103 6.059 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cccc(OC(F)(F)F)c3)C2)ccc1Cl ZINC000257268467 572312711 /nfs/dbraw/zinc/31/27/11/572312711.db2.gz MLUKBTIJVLHCRV-AREMUKBSSA-N 1 1 541.010 5.457 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cn(C(C)C)c4ccccc34)C2)ccc1Cl ZINC000257273826 572313300 /nfs/dbraw/zinc/31/33/00/572313300.db2.gz NIJRVIHYAXKYOL-WJOKGBTCSA-N 1 1 538.132 6.094 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2cc3ccccc3s2)Cc2ccc(Cl)cc2)C1 ZINC000257280375 572313818 /nfs/dbraw/zinc/31/38/18/572313818.db2.gz OKPLEUKNEMLBKG-CLJLJLNGSA-N 1 1 507.055 5.939 40 0 KKABMO Cc1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)n1Cc1ccccc1 ZINC000257281472 572313943 /nfs/dbraw/zinc/31/39/43/572313943.db2.gz OPISFVUDEKHFEK-XIFFEERXSA-N 1 1 564.170 6.025 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cc(F)ccc3C)C2)ccc1Cl ZINC000257282255 572314033 /nfs/dbraw/zinc/31/40/33/572314033.db2.gz OTAVQGLIZVNMFK-WJOKGBTCSA-N 1 1 523.092 6.806 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3ccc4cc[nH]c4c3)C2)ccc1Cl ZINC000257297058 572315492 /nfs/dbraw/zinc/31/54/92/572315492.db2.gz RFPREIFHVITBBH-JGCGQSQUSA-N 1 1 530.112 6.840 40 0 KKABMO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257330127 572318862 /nfs/dbraw/zinc/31/88/62/572318862.db2.gz XMZDWMQGBINKHG-PMERELPUSA-N 1 1 585.532 5.422 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000038146181 574410926 /nfs/dbraw/zinc/41/09/26/574410926.db2.gz WVTKBKWTSCPRNU-XZWHSSHBSA-N 1 1 622.762 7.162 40 0 endogenous,in-man KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000038146181 574410927 /nfs/dbraw/zinc/41/09/27/574410927.db2.gz WVTKBKWTSCPRNU-XZWHSSHBSA-N 1 1 622.762 7.162 40 0 endogenous,in-man KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1ccnc1 ZINC000585270156 1071020394 /nfs/dbraw/zinc/02/03/94/1071020394.db2.gz CNEQJJPBQQEHMR-HHHXNRCGSA-N 1 1 534.484 5.464 40 0 KKABMO O=C1CCCN1CCCOc1cccc(C[N@@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585270086 1071022570 /nfs/dbraw/zinc/02/25/70/1071022570.db2.gz BRXYRWDKHVLMGR-HHHXNRCGSA-N 1 1 521.485 5.181 40 0 KKABMO CO[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2cccc(OCCCN3CCCCCC3=O)c2)CC1 ZINC000585270220 1071022730 /nfs/dbraw/zinc/02/27/30/1071022730.db2.gz APTMPDKBHSJCNJ-PMERELPUSA-N 1 1 512.666 5.447 40 0 KKABMO O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000585271533 1071024496 /nfs/dbraw/zinc/02/44/96/1071024496.db2.gz AKCXPMQPJAHKEZ-AREMUKBSSA-N 1 1 504.458 5.455 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)cc1OC ZINC000585271105 1071026201 /nfs/dbraw/zinc/02/62/01/1071026201.db2.gz JKJSPUOOUDREGS-SSEXGKCCSA-N 1 1 525.665 5.512 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1 ZINC000585271232 1071025303 /nfs/dbraw/zinc/02/53/03/1071025303.db2.gz LUZPFSMMTJQLEA-SANMLTNESA-N 1 1 520.457 5.074 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cc(C)cn1 ZINC000585273224 1071029234 /nfs/dbraw/zinc/02/92/34/1071029234.db2.gz YLYBOSQGUYSSEE-NDEPHWFRSA-N 1 1 514.066 5.037 40 0 KKABMO Cc1ccn(CCCOc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)n1 ZINC000585274095 1071031619 /nfs/dbraw/zinc/03/16/19/1071031619.db2.gz RFMFDONXKXCOLR-HHHXNRCGSA-N 1 1 518.485 5.763 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1cc(C)cn1 ZINC000585274923 1071031666 /nfs/dbraw/zinc/03/16/66/1071031666.db2.gz RRKUDSRQZGKVJJ-LJAQVGFWSA-N 1 1 511.638 5.258 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1ccnc1C ZINC000585273328 1071033982 /nfs/dbraw/zinc/03/39/82/1071033982.db2.gz ZTLXPMCZCIDDFF-MHZLTWQESA-N 1 1 534.484 5.382 40 0 KKABMO CCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1CN(C)C ZINC000585292394 1071045974 /nfs/dbraw/zinc/04/59/74/1071045974.db2.gz ITXOKFZPQIBKQJ-UHFFFAOYSA-N 1 1 509.720 5.079 40 0 KKABMO Cc1cc(C)n(CCCOc2cccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)n1 ZINC000585271032 1071146559 /nfs/dbraw/zinc/14/65/59/1071146559.db2.gz FMUXPWSPECGEBS-MUUNZHRXSA-N 1 1 532.512 6.072 40 0 KKABMO O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714391 1071477161 /nfs/dbraw/zinc/47/71/61/1071477161.db2.gz PWGSIVDQGUGHJB-RUZDIDTESA-N 1 1 586.585 5.469 40 0 KKABMO C[C@@H]1Cc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000408710963 1071505819 /nfs/dbraw/zinc/50/58/19/1071505819.db2.gz BTEMIYJPAZXXAR-RUZDIDTESA-N 1 1 551.712 5.374 40 0 KKABMO C[C@H]1Cc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000408710964 1071505884 /nfs/dbraw/zinc/50/58/84/1071505884.db2.gz BTEMIYJPAZXXAR-VWLOTQADSA-N 1 1 551.712 5.374 40 0 KKABMO S=C(c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409373818 1072641187 /nfs/dbraw/zinc/64/11/87/1072641187.db2.gz VANHWEPXGUEGFR-UHFFFAOYSA-N 1 1 629.245 7.591 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccc(C)cc1 ZINC000409373064 1072643464 /nfs/dbraw/zinc/64/34/64/1072643464.db2.gz SPEQAZFVRCXLIN-UHFFFAOYSA-N 1 1 525.512 5.838 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409373017 1072643512 /nfs/dbraw/zinc/64/35/12/1072643512.db2.gz SDICIAAVVDYSTH-UHFFFAOYSA-N 1 1 559.957 6.574 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccc(Br)cc1 ZINC000409369586 1072658489 /nfs/dbraw/zinc/65/84/89/1072658489.db2.gz QANQIZIQRUZWDN-UHFFFAOYSA-N 1 1 511.485 5.530 40 0 KKABMO C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1 ZINC000409162640 1072669010 /nfs/dbraw/zinc/66/90/10/1072669010.db2.gz YCTMOSBXVBRJEX-AREMUKBSSA-N 1 1 569.727 5.039 40 0 KKABMO O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409232578 1073060190 /nfs/dbraw/zinc/06/01/90/1073060190.db2.gz ABJWBJQAGFYKDO-UHFFFAOYSA-N 1 1 545.749 5.164 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](CCCc3ccccc3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O ZINC001534613789 1073173046 /nfs/dbraw/zinc/17/30/46/1073173046.db2.gz YHIKPUDWVANIJP-DTXPUJKBSA-N 1 1 506.731 5.174 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1ccccc1C(F)(F)F ZINC000409273441 1073320442 /nfs/dbraw/zinc/32/04/42/1073320442.db2.gz YALOTVXVYUSJKA-UHFFFAOYSA-N 1 1 513.585 5.216 40 0 KKABMO COc1cc2c(cc1OC)[C@H](CC1=C(c3ccccc3)CN3CCc4cc(OC)c(OC)cc4[C@@H]3C1)[NH2+]CC2 ZINC000004972684 552490919 /nfs/dbraw/zinc/49/09/19/552490919.db2.gz SKPRLNUWCGPXAF-VMPREFPWSA-N 1 1 526.677 5.755 40 0 KKABMO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006300849 552580215 /nfs/dbraw/zinc/58/02/15/552580215.db2.gz WXUXDBDMDQQLJU-NDEPHWFRSA-N 1 1 526.685 5.324 40 0 KKABMO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006300849 552580218 /nfs/dbraw/zinc/58/02/18/552580218.db2.gz WXUXDBDMDQQLJU-NDEPHWFRSA-N 1 1 526.685 5.324 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063887 553443637 /nfs/dbraw/zinc/44/36/37/553443637.db2.gz NBLRDPHOEDEEAA-MHZLTWQESA-N 1 1 500.647 5.166 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064952 553444340 /nfs/dbraw/zinc/44/43/40/553444340.db2.gz GLPAFWPORRJRJB-HHHXNRCGSA-N 1 1 502.638 5.605 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064532 553444378 /nfs/dbraw/zinc/44/43/78/553444378.db2.gz WYACRMMWNFEAMM-AREMUKBSSA-N 1 1 530.673 5.061 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064897 553444393 /nfs/dbraw/zinc/44/43/93/553444393.db2.gz UHWWRBBRMDITPC-MHZLTWQESA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064897 553444394 /nfs/dbraw/zinc/44/43/94/553444394.db2.gz UHWWRBBRMDITPC-MHZLTWQESA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065115 553444548 /nfs/dbraw/zinc/44/45/48/553444548.db2.gz MORWGSUGVDIAMI-SANMLTNESA-N 1 1 502.638 5.605 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013065082 553444636 /nfs/dbraw/zinc/44/46/36/553444636.db2.gz LPASSPYHKOZMNX-AREMUKBSSA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013065082 553444639 /nfs/dbraw/zinc/44/46/39/553444639.db2.gz LPASSPYHKOZMNX-AREMUKBSSA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495829 553462735 /nfs/dbraw/zinc/46/27/35/553462735.db2.gz VITYSTQTXDYYLW-LJAQVGFWSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495829 553462736 /nfs/dbraw/zinc/46/27/36/553462736.db2.gz VITYSTQTXDYYLW-LJAQVGFWSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495811 553462773 /nfs/dbraw/zinc/46/27/73/553462773.db2.gz JITLTDWRNTWWBD-NDEPHWFRSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495811 553462775 /nfs/dbraw/zinc/46/27/75/553462775.db2.gz JITLTDWRNTWWBD-NDEPHWFRSA-N 1 1 522.653 5.076 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495853 553462821 /nfs/dbraw/zinc/46/28/21/553462821.db2.gz XZFPGQJPKAKPDW-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495853 553462824 /nfs/dbraw/zinc/46/28/24/553462824.db2.gz XZFPGQJPKAKPDW-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013495858 553463030 /nfs/dbraw/zinc/46/30/30/553463030.db2.gz BDQGGDMACHGNBV-LJAQVGFWSA-N 1 1 522.653 5.158 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013495858 553463032 /nfs/dbraw/zinc/46/30/32/553463032.db2.gz BDQGGDMACHGNBV-LJAQVGFWSA-N 1 1 522.653 5.158 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495914 553463398 /nfs/dbraw/zinc/46/33/98/553463398.db2.gz LLFLUKKRYATJBK-SSEXGKCCSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495914 553463399 /nfs/dbraw/zinc/46/33/99/553463399.db2.gz LLFLUKKRYATJBK-SSEXGKCCSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501074 553466504 /nfs/dbraw/zinc/46/65/04/553466504.db2.gz YQRZHGODIXDGAL-AREMUKBSSA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501074 553466506 /nfs/dbraw/zinc/46/65/06/553466506.db2.gz YQRZHGODIXDGAL-AREMUKBSSA-N 1 1 500.647 5.084 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2)cc1 ZINC000013678745 553483728 /nfs/dbraw/zinc/48/37/28/553483728.db2.gz JQJOOKUOJHTTDX-UHFFFAOYSA-N 1 1 525.674 5.343 40 0 KKABMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000014277072 553509925 /nfs/dbraw/zinc/50/99/25/553509925.db2.gz NQRWOGHRCZAXFU-UHFFFAOYSA-N 1 1 509.075 5.188 40 0 KKABMO CCc1cc([C@H](c2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218721 553614336 /nfs/dbraw/zinc/61/43/36/553614336.db2.gz CURUACFNZRQLFX-LJAQVGFWSA-N 1 1 513.682 6.609 40 0 KKABMO COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3[N@H+](C)CC2)N(C)CC4 ZINC000072266952 553646896 /nfs/dbraw/zinc/64/68/96/553646896.db2.gz NNDNXSLEMTVVDJ-KYJUHHDHSA-N 1 1 622.762 7.162 40 0 KKABMO COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000072266952 553646898 /nfs/dbraw/zinc/64/68/98/553646898.db2.gz NNDNXSLEMTVVDJ-KYJUHHDHSA-N 1 1 622.762 7.162 40 0 KKABMO CCC[N@@H+](C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 ZINC000077312633 553663984 /nfs/dbraw/zinc/66/39/84/553663984.db2.gz LSQHIGTXXXXQHQ-CZFRINIUSA-N 1 1 623.790 6.209 40 0 in-vitro KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000020492666 553665752 /nfs/dbraw/zinc/66/57/52/553665752.db2.gz LNLTWGDOQSENCU-UHFFFAOYSA-N 1 1 516.667 5.124 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CCN1C ZINC000085977432 553692611 /nfs/dbraw/zinc/69/26/11/553692611.db2.gz HKAAPKXOAPZXLY-LOYHVIPDSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CCN1C ZINC000085977432 553692614 /nfs/dbraw/zinc/69/26/14/553692614.db2.gz HKAAPKXOAPZXLY-LOYHVIPDSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)c3N2)cc1 ZINC000033358569 553956790 /nfs/dbraw/zinc/95/67/90/553956790.db2.gz BZXVKZUKKASALZ-NSOVKSMOSA-N 1 1 575.635 6.099 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2C)cc1 ZINC000100094262 554214757 /nfs/dbraw/zinc/21/47/57/554214757.db2.gz CALKVWWYRAZFJR-UHFFFAOYSA-N 1 1 539.701 5.652 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036628344 554228502 /nfs/dbraw/zinc/22/85/02/554228502.db2.gz QNWSHZHHLPYSAY-UHFFFAOYSA-N 1 1 529.688 6.656 40 0 KKABMO Cc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000036628273 554228519 /nfs/dbraw/zinc/22/85/19/554228519.db2.gz PMMVFIDQYBOYNZ-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000036628329 554228541 /nfs/dbraw/zinc/22/85/41/554228541.db2.gz DOAIAQVBNZUTAP-QGOAFFKASA-N 1 1 529.644 5.848 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(F)c3)CC2)c1 ZINC000036628512 554229161 /nfs/dbraw/zinc/22/91/61/554229161.db2.gz SDEOLVQXEZQORK-UHFFFAOYSA-N 1 1 507.569 5.198 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1 ZINC000036628509 554229212 /nfs/dbraw/zinc/22/92/12/554229212.db2.gz PKVMLKCKQLPVAG-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO COc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)cc1 ZINC000036628489 554229250 /nfs/dbraw/zinc/22/92/50/554229250.db2.gz XGNZPPRDCFKSQW-UHFFFAOYSA-N 1 1 519.605 5.067 40 0 KKABMO COc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1 ZINC000036628475 554229264 /nfs/dbraw/zinc/22/92/64/554229264.db2.gz PXKHZAQCKQXRCE-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3OC)CC2)c1 ZINC000036628500 554229292 /nfs/dbraw/zinc/22/92/92/554229292.db2.gz OVSODQQMBADDAQ-UHFFFAOYSA-N 1 1 519.605 5.067 40 0 KKABMO COc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)c1 ZINC000036628584 554229499 /nfs/dbraw/zinc/22/94/99/554229499.db2.gz ZJPBORAYKFVFBI-UHFFFAOYSA-N 1 1 519.605 5.067 40 0 KKABMO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100235417 554258035 /nfs/dbraw/zinc/25/80/35/554258035.db2.gz ZRTNOUKDCSAXLB-UHFFFAOYSA-N 1 1 566.167 5.597 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)cc1C ZINC000044874319 554307035 /nfs/dbraw/zinc/30/70/35/554307035.db2.gz VYIILLBUJUHEHM-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO [NH3+][C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1 ZINC000049246334 554323089 /nfs/dbraw/zinc/32/30/89/554323089.db2.gz PFTUGVQFOKWUOS-JGCGQSQUSA-N 1 1 529.705 7.372 40 0 KKABMO CCc1cc([C@@H](c2ccccc2OC)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000054350383 554349349 /nfs/dbraw/zinc/34/93/49/554349349.db2.gz NGVNZESZQUAZAI-GDLZYMKVSA-N 1 1 511.691 6.483 40 0 KKABMO CCc1cc([C@@H](c2ccc(OC)cc2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000054350338 554349374 /nfs/dbraw/zinc/34/93/74/554349374.db2.gz IHQCLPFOXXSXIV-GDLZYMKVSA-N 1 1 511.691 6.483 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371289 554356827 /nfs/dbraw/zinc/35/68/27/554356827.db2.gz ODZKZDKUPWRCAC-PMERELPUSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371289 554356829 /nfs/dbraw/zinc/35/68/29/554356829.db2.gz ODZKZDKUPWRCAC-PMERELPUSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372465 554357917 /nfs/dbraw/zinc/35/79/17/554357917.db2.gz NXXGCTNFELZLHN-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372465 554357918 /nfs/dbraw/zinc/35/79/18/554357918.db2.gz NXXGCTNFELZLHN-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO COc1ccc2cc(C[N@H+](CCc3ccc(OC)c(OC)c3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000100382747 554363820 /nfs/dbraw/zinc/36/38/20/554363820.db2.gz VJKOKCRAEYDNEL-LJAQVGFWSA-N 1 1 560.699 5.098 40 0 KKABMO COc1ccc2cc(C[N@@H+](CCc3ccc(OC)c(OC)c3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000100382747 554363821 /nfs/dbraw/zinc/36/38/21/554363821.db2.gz VJKOKCRAEYDNEL-LJAQVGFWSA-N 1 1 560.699 5.098 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(Cl)cc1Cl ZINC000059331792 554391411 /nfs/dbraw/zinc/39/14/11/554391411.db2.gz CFWZOESMQZCHJD-UHFFFAOYSA-N 1 1 517.457 5.582 40 0 KKABMO CC(C)c1ccc(C[NH+]2CCc3nc4cc([C@H]5CCC[N@H+](Cc6ccc(C(C)C)cc6)C5)[n-]n4c(=O)c3C2)cc1 ZINC000100493052 554403474 /nfs/dbraw/zinc/40/34/74/554403474.db2.gz OQXAFGFVOOAPSX-LJAQVGFWSA-N 1 1 537.752 6.620 40 0 KKABMO CC(C)c1ccc(C[NH+]2CCC[C@H](c3cc4nc5c(c(=O)n4[n-]3)C[N@H+](Cc3ccc(C(C)C)cc3)CC5)C2)cc1 ZINC000100493052 554403476 /nfs/dbraw/zinc/40/34/76/554403476.db2.gz OQXAFGFVOOAPSX-LJAQVGFWSA-N 1 1 537.752 6.620 40 0 KKABMO CC(C)c1ccc(C[NH+]2CCC[C@H](c3cc4nc5c(c(=O)n4[n-]3)C[N@@H+](Cc3ccc(C(C)C)cc3)CC5)C2)cc1 ZINC000100493052 554403479 /nfs/dbraw/zinc/40/34/79/554403479.db2.gz OQXAFGFVOOAPSX-LJAQVGFWSA-N 1 1 537.752 6.620 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059559227 554407084 /nfs/dbraw/zinc/40/70/84/554407084.db2.gz RUADDBBRORUSRY-WUXMJOGZSA-N 1 1 500.857 6.621 40 0 KKABMO O=C(COc1ccc(Br)cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059559207 554407143 /nfs/dbraw/zinc/40/71/43/554407143.db2.gz RJSOEUAHBAMIJE-UHFFFAOYSA-N 1 1 514.851 5.442 40 0 KKABMO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000059882958 554459208 /nfs/dbraw/zinc/45/92/08/554459208.db2.gz HPYIXHYWNXWCOV-UHFFFAOYSA-N 1 1 546.092 6.260 40 0 KKABMO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059928869 554477119 /nfs/dbraw/zinc/47/71/19/554477119.db2.gz BOUKXWMLQUAMHE-UHFFFAOYSA-N 1 1 604.172 5.619 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000059929329 554477841 /nfs/dbraw/zinc/47/78/41/554477841.db2.gz UNFVBNJDTJKQRO-JGCGQSQUSA-N 1 1 581.782 5.435 40 0 KKABMO COc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC ZINC000059930822 554480743 /nfs/dbraw/zinc/48/07/43/554480743.db2.gz LNKNJLZPUCASOW-UHFFFAOYSA-N 1 1 634.198 5.871 40 0 KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059932649 554481814 /nfs/dbraw/zinc/48/18/14/554481814.db2.gz YOTKJXYNGWBHAW-RYJMLKPZSA-N 1 1 527.624 5.471 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OC[C@](C[N@@H+]1CCC[C@H](C)C1)(Sc1ccccc1)C2=O ZINC000100972303 554544475 /nfs/dbraw/zinc/54/44/75/554544475.db2.gz OUUCQJLMIWZHLA-WNSKOXEYSA-N 1 1 539.333 6.358 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000101215453 554681136 /nfs/dbraw/zinc/68/11/36/554681136.db2.gz YJDOYQBAPKBJRE-UHFFFAOYSA-N 1 1 572.496 6.430 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(OC)cc3)CC2)cc1 ZINC000101215778 554682030 /nfs/dbraw/zinc/68/20/30/554682030.db2.gz SFSKJBVLGMIZLJ-UHFFFAOYSA-N 1 1 547.659 5.847 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3cccc(OC)c3)CC2)cc1 ZINC000101215888 554682242 /nfs/dbraw/zinc/68/22/42/554682242.db2.gz UADVFGXACWSIPI-SFQUDFHCSA-N 1 1 559.670 5.857 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000101216097 554682703 /nfs/dbraw/zinc/68/27/03/554682703.db2.gz QJTLZAJOIZLQKL-DTQAZKPQSA-N 1 1 550.062 6.112 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc(OC)c1OC ZINC000101216203 554682823 /nfs/dbraw/zinc/68/28/23/554682823.db2.gz JLXCZSHJPLPKLO-UHFFFAOYSA-N 1 1 563.658 5.384 40 0 KKABMO O=C(COc1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216300 554683187 /nfs/dbraw/zinc/68/31/87/554683187.db2.gz DQWYWBDRQWZQKY-UHFFFAOYSA-N 1 1 542.014 5.608 40 0 KKABMO COc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216296 554683192 /nfs/dbraw/zinc/68/31/92/554683192.db2.gz SWZCBOUBXLNOTP-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO O=C(c1ccccc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216252 554683197 /nfs/dbraw/zinc/68/31/97/554683197.db2.gz ULIRZUPZWGLXFA-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216368 554683416 /nfs/dbraw/zinc/68/34/16/554683416.db2.gz PXDUYBDGCZHQCW-SDNWHVSQSA-N 1 1 554.481 6.756 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000101216327 554683469 /nfs/dbraw/zinc/68/34/69/554683469.db2.gz VOEZGAIQMGGXRI-UHFFFAOYSA-N 1 1 552.078 6.492 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 ZINC000101216463 554683661 /nfs/dbraw/zinc/68/36/61/554683661.db2.gz UGCIGUZFZFNBFY-UHFFFAOYSA-N 1 1 579.657 5.084 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)c1 ZINC000101216479 554684031 /nfs/dbraw/zinc/68/40/31/554684031.db2.gz OVTHFLNFJXEHBT-FYWRMAATSA-N 1 1 575.669 5.475 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)c1 ZINC000101216667 554684187 /nfs/dbraw/zinc/68/41/87/554684187.db2.gz PMSHVWJGXIZOPD-FOCLMDBBSA-N 1 1 545.643 5.467 40 0 KKABMO Cc1ccc(N(C(=O)C[N@@H+](CCO)C2CCCCC2)[C@H]2C[C@@H](C)N(C(=O)c3ccco3)c3ccc(C)cc32)cc1 ZINC000101994104 554864726 /nfs/dbraw/zinc/86/47/26/554864726.db2.gz YJXLQFWGGIPOKB-RNAHPLFWSA-N 1 1 543.708 6.037 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000102768649 555056355 /nfs/dbraw/zinc/05/63/55/555056355.db2.gz ZYUXEJIHMGZJNZ-ITWZUIQWSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000102768649 555056359 /nfs/dbraw/zinc/05/63/59/555056359.db2.gz ZYUXEJIHMGZJNZ-ITWZUIQWSA-N 1 1 534.015 5.508 40 0 KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769208 555056680 /nfs/dbraw/zinc/05/66/80/555056680.db2.gz YOTKJXYNGWBHAW-IFYYNRDRSA-N 1 1 527.624 5.471 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102773422 555061840 /nfs/dbraw/zinc/06/18/40/555061840.db2.gz FDBJOTRTGIYKHF-VKQIWUTNSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102773422 555061842 /nfs/dbraw/zinc/06/18/42/555061842.db2.gz FDBJOTRTGIYKHF-VKQIWUTNSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102773420 555061909 /nfs/dbraw/zinc/06/19/09/555061909.db2.gz FDBJOTRTGIYKHF-SGDGVZKBSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102773420 555061913 /nfs/dbraw/zinc/06/19/13/555061913.db2.gz FDBJOTRTGIYKHF-SGDGVZKBSA-N 1 1 534.015 5.508 40 0 KKABMO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[N@H+]2C=Cc4ccccc4[C@@H]32)c1 ZINC000103521193 555426470 /nfs/dbraw/zinc/42/64/70/555426470.db2.gz NRGHWCRBXVLCKT-XPGKHFPBSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[N@@H+]2C=Cc4ccccc4[C@@H]32)c1 ZINC000103521193 555426474 /nfs/dbraw/zinc/42/64/74/555426474.db2.gz NRGHWCRBXVLCKT-XPGKHFPBSA-N 1 1 531.534 5.476 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288150 571361631 /nfs/dbraw/zinc/36/16/31/571361631.db2.gz UYDGXMBPUCJLHT-GGVMLGSCSA-N 1 1 560.675 6.519 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC)cc3OC)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288050 571361643 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632.624 5.882 40 0 KKABMO S=C(c1ccc(OCc2ccc3ccccc3c2)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409373572 1072624176 /nfs/dbraw/zinc/62/41/76/1072624176.db2.gz VUGVVSQODJXEJY-UHFFFAOYSA-N 1 1 531.519 6.675 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccccc1 ZINC000409368645 1072663723 /nfs/dbraw/zinc/66/37/23/1072663723.db2.gz GBTZXJQIGOGMGQ-UHFFFAOYSA-N 1 1 511.485 5.530 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409368171 1072666084 /nfs/dbraw/zinc/66/60/84/1072666084.db2.gz OEYQHWZYAQSVAR-UHFFFAOYSA-N 1 1 580.375 6.837 40 0 KKABMO C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1 ZINC000409162642 1072669039 /nfs/dbraw/zinc/66/90/39/1072669039.db2.gz YCTMOSBXVBRJEX-SANMLTNESA-N 1 1 569.727 5.039 40 0 KKABMO Cc1ccc(N(Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)S(C)(=O)=O)cc1C ZINC000409185014 1072773972 /nfs/dbraw/zinc/77/39/72/1072773972.db2.gz PKXWHPPYCXXXME-UHFFFAOYSA-N 1 1 567.755 5.817 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2C)cc1C ZINC000409410045 1072807076 /nfs/dbraw/zinc/80/70/76/1072807076.db2.gz SSWKTDSXYWQYJI-UHFFFAOYSA-N 1 1 553.728 5.960 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccccc3C(F)(F)F)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O ZINC001534613815 1073173150 /nfs/dbraw/zinc/17/31/50/1073173150.db2.gz YZKJDINLXQUVMS-VBOOUTDYSA-N 1 1 546.674 5.760 40 0 KKABMO Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H]([C@H]1F)[N@H+]2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC001542979606 1073173496 /nfs/dbraw/zinc/17/34/96/1073173496.db2.gz HMRMOIPZWJGLDG-FMTGGWRCSA-N 1 1 531.667 5.899 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1ccc(Br)cc1F ZINC000409252059 1073188739 /nfs/dbraw/zinc/18/87/39/1073188739.db2.gz RSQZNQUOIHKSPM-UHFFFAOYSA-N 1 1 542.474 5.099 40 0 KKABMO CC[C@@]1(O)CC2C[C@H](C1)C[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)c1[nH]c3ccccc3c1CC2 ZINC001560411814 1073196620 /nfs/dbraw/zinc/19/66/20/1073196620.db2.gz DYYAXANKBYKRCC-HKLXXGKMSA-N 1 1 808.993 5.434 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C ZINC000409267059 1073198083 /nfs/dbraw/zinc/19/80/83/1073198083.db2.gz RXWCERDJALURNI-UHFFFAOYSA-N 1 1 538.113 5.476 40 0 KKABMO COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc(OC)c4OC)cc1C[C@@H]3N(C)CC2 ZINC000008435199 1073202667 /nfs/dbraw/zinc/20/26/67/1073202667.db2.gz IBHSRCBKJMEBQB-WDYNHAJCSA-N 1 1 682.814 6.760 40 0 biogenic,in-vitro KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374602 551654448 /nfs/dbraw/zinc/65/44/48/551654448.db2.gz GKOQZPWRTDYLDZ-MHZLTWQESA-N 1 1 500.647 5.052 40 0 KKABMO COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000002399812 552110976 /nfs/dbraw/zinc/11/09/76/552110976.db2.gz TWXKUKLOLJECQZ-NGDRWEMDSA-N 1 1 525.649 5.287 40 0 KKABMO COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1C[NH+]1CCC(C)CC1 ZINC000002399812 552110980 /nfs/dbraw/zinc/11/09/80/552110980.db2.gz TWXKUKLOLJECQZ-NGDRWEMDSA-N 1 1 525.649 5.287 40 0 KKABMO COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000002590278 552132500 /nfs/dbraw/zinc/13/25/00/552132500.db2.gz FUCDIFRFGATAQH-IZZDOVSWSA-N 1 1 530.883 6.630 40 0 KKABMO COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@H](CCCCCC[C@@H]3C[N@@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)CN1CC2 ZINC000005411681 552501464 /nfs/dbraw/zinc/50/14/64/552501464.db2.gz BQHXKFJBKHOUMF-HHGOQMMWSA-N 1 1 604.788 5.738 40 0 KKABMO COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@H](CCCCCC[C@@H]3C[N@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)CN1CC2 ZINC000005411681 552501467 /nfs/dbraw/zinc/50/14/67/552501467.db2.gz BQHXKFJBKHOUMF-HHGOQMMWSA-N 1 1 604.788 5.738 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4c(F)cccc4Cl)CC3)cc2)c1 ZINC000009063707 553205544 /nfs/dbraw/zinc/20/55/44/553205544.db2.gz YOAWFXNKFFWTAV-UHFFFAOYSA-N 1 1 516.038 5.439 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](CC)c3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 ZINC000013063742 553443702 /nfs/dbraw/zinc/44/37/02/553443702.db2.gz BEOHCXDVFKYVLE-MHZLTWQESA-N 1 1 502.638 5.550 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063824 553443735 /nfs/dbraw/zinc/44/37/35/553443735.db2.gz VLXIUJAMXUYSFR-SANMLTNESA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063824 553443736 /nfs/dbraw/zinc/44/37/36/553443736.db2.gz VLXIUJAMXUYSFR-SANMLTNESA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063886 553443770 /nfs/dbraw/zinc/44/37/70/553443770.db2.gz NBLRDPHOEDEEAA-HHHXNRCGSA-N 1 1 500.647 5.166 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064885 553444387 /nfs/dbraw/zinc/44/43/87/553444387.db2.gz MGCAHFUYVDMICG-LJAQVGFWSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064885 553444388 /nfs/dbraw/zinc/44/43/88/553444388.db2.gz MGCAHFUYVDMICG-LJAQVGFWSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065287 553444519 /nfs/dbraw/zinc/44/45/19/553444519.db2.gz RPUDDLVWBDBFBL-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065287 553444522 /nfs/dbraw/zinc/44/45/22/553444522.db2.gz RPUDDLVWBDBFBL-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065236 553444607 /nfs/dbraw/zinc/44/46/07/553444607.db2.gz SKHNLXSNHWJDQE-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065236 553444610 /nfs/dbraw/zinc/44/46/10/553444610.db2.gz SKHNLXSNHWJDQE-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495929 553463253 /nfs/dbraw/zinc/46/32/53/553463253.db2.gz MGBOWJMLZJAMSW-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495929 553463255 /nfs/dbraw/zinc/46/32/55/553463255.db2.gz MGBOWJMLZJAMSW-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495926 553463280 /nfs/dbraw/zinc/46/32/80/553463280.db2.gz ANLIWMSGJDCYLZ-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495926 553463282 /nfs/dbraw/zinc/46/32/82/553463282.db2.gz ANLIWMSGJDCYLZ-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495928 553463338 /nfs/dbraw/zinc/46/33/38/553463338.db2.gz MGBOWJMLZJAMSW-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495928 553463340 /nfs/dbraw/zinc/46/33/40/553463340.db2.gz MGBOWJMLZJAMSW-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495948 553463603 /nfs/dbraw/zinc/46/36/03/553463603.db2.gz ZGGIZSTUNXZYPZ-HHHXNRCGSA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495948 553463604 /nfs/dbraw/zinc/46/36/04/553463604.db2.gz ZGGIZSTUNXZYPZ-HHHXNRCGSA-N 1 1 510.642 5.277 40 0 KKABMO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499426 553465732 /nfs/dbraw/zinc/46/57/32/553465732.db2.gz YAZVBPWLNYFACA-SANMLTNESA-N 1 1 530.673 5.061 40 0 KKABMO C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](OC(=O)c6ccco6)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000070664525 553594401 /nfs/dbraw/zinc/59/44/01/553594401.db2.gz QDRWJGGEHHAYQU-NAPHIXFUSA-N 1 1 523.714 5.344 40 0 KKABMO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C=C12 ZINC000070687010 553605854 /nfs/dbraw/zinc/60/58/54/553605854.db2.gz JIVVYSVNBXXPDE-JDHQFLPFSA-N 1 1 561.694 6.353 40 0 KKABMO COc1cc2[nH]c(=O)c(CNc3ccc([NH+]4CCCCC4)cc3N3CCCCC3)cc2c(OC)c1OC ZINC000072336287 553650924 /nfs/dbraw/zinc/65/09/24/553650924.db2.gz VXXZAEBWFZTNMM-UHFFFAOYSA-N 1 1 506.647 5.147 40 0 KKABMO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000020061202 553674435 /nfs/dbraw/zinc/67/44/35/553674435.db2.gz JVRBOGLXYHTLOV-UHFFFAOYSA-N 1 1 525.674 5.915 40 0 KKABMO CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)c2)cc1 ZINC000020105520 553689653 /nfs/dbraw/zinc/68/96/53/553689653.db2.gz LSQYLPSMWDVNHZ-UHFFFAOYSA-N 1 1 502.658 7.026 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000020109377 553692752 /nfs/dbraw/zinc/69/27/52/553692752.db2.gz OPHVIYPOTXPKPQ-LJAQVGFWSA-N 1 1 506.654 5.321 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000020109377 553692756 /nfs/dbraw/zinc/69/27/56/553692756.db2.gz OPHVIYPOTXPKPQ-LJAQVGFWSA-N 1 1 506.654 5.321 40 0 KKABMO O[C@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000022036213 553723295 /nfs/dbraw/zinc/72/32/95/553723295.db2.gz BICXAQOJMBZLJO-QHCPKHFHSA-N 1 1 542.510 6.850 40 0 KKABMO CCCCCCOCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587301 553747901 /nfs/dbraw/zinc/74/79/01/553747901.db2.gz NKHHCAZKDSNWSB-UHFFFAOYSA-N 1 1 521.693 6.913 40 0 KKABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000096298528 553748450 /nfs/dbraw/zinc/74/84/50/553748450.db2.gz LMNHSJQJTVBJIC-MKKAROFMSA-N 1 1 513.597 5.163 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000097955822 553834261 /nfs/dbraw/zinc/83/42/61/553834261.db2.gz ZYUXEJIHMGZJNZ-PDPQZYGGSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000097955822 553834263 /nfs/dbraw/zinc/83/42/63/553834263.db2.gz ZYUXEJIHMGZJNZ-PDPQZYGGSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000097956260 553837362 /nfs/dbraw/zinc/83/73/62/553837362.db2.gz FDBJOTRTGIYKHF-BYMHMWHSSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000097956260 553837364 /nfs/dbraw/zinc/83/73/64/553837364.db2.gz FDBJOTRTGIYKHF-BYMHMWHSSA-N 1 1 534.015 5.508 40 0 KKABMO COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)c3N2)cc1 ZINC000033358571 553956886 /nfs/dbraw/zinc/95/68/86/553956886.db2.gz BZXVKZUKKASALZ-WUFINQPMSA-N 1 1 575.635 6.099 40 0 KKABMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000097981467 553994073 /nfs/dbraw/zinc/99/40/73/553994073.db2.gz OURKDNVLOVJUDH-DYDBHGOOSA-N 1 1 573.568 6.934 40 0 KKABMO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097986803 554025730 /nfs/dbraw/zinc/02/57/30/554025730.db2.gz MUEVYPOPODKIQG-UHFFFAOYSA-N 1 1 617.153 5.612 40 0 KKABMO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000100089952 554210373 /nfs/dbraw/zinc/21/03/73/554210373.db2.gz HIWUMFGHGWTPGY-UHFFFAOYSA-N 1 1 557.691 5.339 40 0 KKABMO Cc1c2cc3c(cc2oc(=O)c1CC(=O)N1CCCC2=C[C@@H]4C[C@@H](C[N@H+]5CCCC[C@H]45)[C@@H]21)OC(C)(C)CC3 ZINC000036558941 554225484 /nfs/dbraw/zinc/22/54/84/554225484.db2.gz NFHDIZRXBNYWEX-KKHBRMCTSA-N 1 1 516.682 5.169 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000036628216 554228105 /nfs/dbraw/zinc/22/81/05/554228105.db2.gz GUMTXOWSQVYKPH-UHFFFAOYSA-N 1 1 523.640 6.512 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1 ZINC000036628228 554228155 /nfs/dbraw/zinc/22/81/55/554228155.db2.gz HUUIUFCYRYQVKW-UHFFFAOYSA-N 1 1 521.596 5.263 40 0 KKABMO Cc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1 ZINC000036628462 554228989 /nfs/dbraw/zinc/22/89/89/554228989.db2.gz QSIZCIKWRGYRFA-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000036628497 554229135 /nfs/dbraw/zinc/22/91/35/554229135.db2.gz HQBSRGFHHNGZNX-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000036628486 554229141 /nfs/dbraw/zinc/22/91/41/554229141.db2.gz NIZNTRGLDFPQFO-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@H]5C2)OCO4)CCN1C ZINC000038147299 554270213 /nfs/dbraw/zinc/27/02/13/554270213.db2.gz YVPXVXANRNDGTA-URLMMPGGSA-N 1 1 606.719 6.874 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@H+](C)[C@H]5C2)OCO4)CCN1C ZINC000038147299 554270216 /nfs/dbraw/zinc/27/02/16/554270216.db2.gz YVPXVXANRNDGTA-URLMMPGGSA-N 1 1 606.719 6.874 40 0 KKABMO O[C@@H](COCC(c1ccccc1)c1ccccc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000040373208 554283536 /nfs/dbraw/zinc/28/35/36/554283536.db2.gz SVYCRMGBUOYBJO-JGCGQSQUSA-N 1 1 506.690 5.603 40 0 KKABMO CCCCn1c(C[NH+](Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(-c2ccccc2)nc1-c1ccccc1 ZINC000043202267 554298054 /nfs/dbraw/zinc/29/80/54/554298054.db2.gz ITACCRHKSPSKKL-UHFFFAOYSA-N 1 1 573.693 7.677 40 0 in-vitro KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)c1 ZINC000044874293 554306981 /nfs/dbraw/zinc/30/69/81/554306981.db2.gz SMBQHDHAEVFYBZ-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2 ZINC000049881656 554326706 /nfs/dbraw/zinc/32/67/06/554326706.db2.gz XGEAUXVPBXUBKN-IZLXSDGUSA-N 1 1 594.708 6.556 40 0 biogenic,in-vitro KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369428 554355551 /nfs/dbraw/zinc/35/55/51/554355551.db2.gz TYADLSSGGALUFD-HHHXNRCGSA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369428 554355552 /nfs/dbraw/zinc/35/55/52/554355552.db2.gz TYADLSSGGALUFD-HHHXNRCGSA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377357 554360657 /nfs/dbraw/zinc/36/06/57/554360657.db2.gz DBKJCAQLLSFEKF-SANMLTNESA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377357 554360660 /nfs/dbraw/zinc/36/06/60/554360660.db2.gz DBKJCAQLLSFEKF-SANMLTNESA-N 1 1 544.700 5.460 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000059331801 554391342 /nfs/dbraw/zinc/39/13/42/554391342.db2.gz CCWJFEGOHYFADY-UHFFFAOYSA-N 1 1 524.665 5.942 40 0 KKABMO Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)NCCC[NH+]2CCN(C)CC2)cc1 ZINC000100455084 554396012 /nfs/dbraw/zinc/39/60/12/554396012.db2.gz DVEHFYSMXRBKMZ-LGUFXXKBSA-N 1 1 589.058 5.452 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[NH+](Cc1cccc(Cl)c1)C2 ZINC000100493069 554403574 /nfs/dbraw/zinc/40/35/74/554403574.db2.gz QXGJLOJKOPFYOE-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[N@H+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[NH+](Cc1cccc(Cl)c1)C2 ZINC000100493069 554403576 /nfs/dbraw/zinc/40/35/76/554403576.db2.gz QXGJLOJKOPFYOE-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[N@@H+](Cc1cccc(Cl)c1)C2 ZINC000100493069 554403578 /nfs/dbraw/zinc/40/35/78/554403578.db2.gz QXGJLOJKOPFYOE-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5cccc(Cl)c5)C4)[n-]n31)CC[N@H+](Cc1cccc(Cl)c1)C2 ZINC000100493069 554403581 /nfs/dbraw/zinc/40/35/81/554403581.db2.gz QXGJLOJKOPFYOE-NRFANRHFSA-N 1 1 522.480 5.680 40 0 KKABMO CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000059559092 554407081 /nfs/dbraw/zinc/40/70/81/554407081.db2.gz AHTXRKRXLOLZRT-UHFFFAOYSA-N 1 1 506.647 5.062 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc(OCc2ccccc2)c1 ZINC000059559212 554407123 /nfs/dbraw/zinc/40/71/23/554407123.db2.gz WAGPFPAGXDSFDW-UHFFFAOYSA-N 1 1 512.053 6.494 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059852416 554451130 /nfs/dbraw/zinc/45/11/30/554451130.db2.gz SKNZXKPVXZYTDE-UHFFFAOYSA-N 1 1 536.657 5.506 40 0 KKABMO O[C@H](COc1cccc2ncccc21)CN1CC[NH+](C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 ZINC000100830780 554482551 /nfs/dbraw/zinc/48/25/51/554482551.db2.gz IHOVFYSQUDPMCN-NRAUDTLTSA-N 1 1 527.615 5.211 40 0 KKABMO O[C@H](COc1cccc2ncccc21)C[NH+]1CCN(C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 ZINC000100830780 554482556 /nfs/dbraw/zinc/48/25/56/554482556.db2.gz IHOVFYSQUDPMCN-NRAUDTLTSA-N 1 1 527.615 5.211 40 0 KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(C(F)(F)F)cc4)n3)cn2)cc1 ZINC000067879653 554534654 /nfs/dbraw/zinc/53/46/54/554534654.db2.gz KIVHAHCWEIVLIT-QFIPXVFZSA-N 1 1 523.515 5.748 40 0 biogenic,in-vitro KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(C(F)(F)F)cc4)n3)cn2)cc1 ZINC000067879653 554534649 /nfs/dbraw/zinc/53/46/49/554534649.db2.gz KIVHAHCWEIVLIT-QFIPXVFZSA-N 1 1 523.515 5.748 40 0 biogenic,in-vitro KKABMO CC1=C(C(=O)c2ccccc2)[C@@H](S[C@@H]2C(C(=O)c3ccccc3)=C(C)[NH2+]N2c2ccccc2)N(c2ccccc2)N1 ZINC000100989667 554549939 /nfs/dbraw/zinc/54/99/39/554549939.db2.gz RELAXJRZXHMIMK-GBWWDHKLSA-N 1 1 558.707 7.162 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101064470 554571978 /nfs/dbraw/zinc/57/19/78/554571978.db2.gz ZGKAYFNNHKDJHQ-ICLSSZMYSA-N 1 1 562.851 5.117 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000101064470 554571980 /nfs/dbraw/zinc/57/19/80/554571980.db2.gz ZGKAYFNNHKDJHQ-ICLSSZMYSA-N 1 1 562.851 5.117 40 0 KKABMO CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000101100391 554587437 /nfs/dbraw/zinc/58/74/37/554587437.db2.gz AGQIHVGBJLDNFU-HKBQPEDESA-N 1 1 539.745 6.869 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000101215786 554681983 /nfs/dbraw/zinc/68/19/83/554681983.db2.gz WMUCCZXJKPYBIP-UHFFFAOYSA-N 1 1 579.657 5.084 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000101215798 554682010 /nfs/dbraw/zinc/68/20/10/554682010.db2.gz CPDFSIACHHRDJU-MHWRWJLKSA-N 1 1 575.669 5.475 40 0 KKABMO COc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1 ZINC000101215970 554682302 /nfs/dbraw/zinc/68/23/02/554682302.db2.gz WAVXFZDADXNMFU-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1OC ZINC000101216348 554683381 /nfs/dbraw/zinc/68/33/81/554683381.db2.gz PFLXICGYABOGMT-WYMLVPIESA-N 1 1 580.088 6.120 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1 ZINC000101216447 554683634 /nfs/dbraw/zinc/68/36/34/554683634.db2.gz GCCRAWNCEUFPDJ-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)cc1 ZINC000101216476 554684026 /nfs/dbraw/zinc/68/40/26/554684026.db2.gz LNKPOWYYNIZGKM-DTQAZKPQSA-N 1 1 545.643 5.467 40 0 KKABMO O[C@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(C[C@H](O)CN2c3ccccc3Sc3ccccc32)CC1 ZINC000101221439 554687065 /nfs/dbraw/zinc/68/70/65/554687065.db2.gz HZBNOESYQVYTCE-UIOOFZCWSA-N 1 1 596.822 5.932 40 0 KKABMO O=C1CS[C@]2(c3ccccc3N(C[N@@H+]3CC[C@H](c4ccccc4)C3)C2=O)N1c1ccc(OCc2ccccc2)cc1 ZINC000101645402 554815431 /nfs/dbraw/zinc/81/54/31/554815431.db2.gz SVESZRXDIDHUEH-FOPBOCKXSA-N 1 1 561.707 5.992 40 0 KKABMO O=C1CS[C@]2(c3ccccc3N(C[N@H+]3CC[C@H](c4ccccc4)C3)C2=O)N1c1ccc(OCc2ccccc2)cc1 ZINC000101645402 554815432 /nfs/dbraw/zinc/81/54/32/554815432.db2.gz SVESZRXDIDHUEH-FOPBOCKXSA-N 1 1 561.707 5.992 40 0 KKABMO Cc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769076 555056732 /nfs/dbraw/zinc/05/67/32/555056732.db2.gz HTVNOZMEKLYJJG-UAEGVTNASA-N 1 1 513.597 5.163 40 0 KKABMO COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H]([N@H+]4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2 ZINC000253387855 562881805 /nfs/dbraw/zinc/88/18/05/562881805.db2.gz CLRSLRWKONPSRQ-IIPSPAQQSA-N 1 1 659.271 6.584 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288005 571361443 /nfs/dbraw/zinc/36/14/43/571361443.db2.gz XOKGYGURRAUQBS-XKEBTDTJSA-N 1 1 589.091 7.111 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288012 571361464 /nfs/dbraw/zinc/36/14/64/571361464.db2.gz INUYKDTWZDTVGN-LRXFEKEMSA-N 1 1 572.636 6.596 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288102 571361583 /nfs/dbraw/zinc/36/15/83/571361583.db2.gz HEZOLSWARVYMRV-CYPQMOBWSA-N 1 1 584.672 6.466 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(Cl)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288000 571361595 /nfs/dbraw/zinc/36/15/95/571361595.db2.gz XOKGYGURRAUQBS-LRXFEKEMSA-N 1 1 589.091 7.111 40 0 KKABMO CCN(c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000104404884 571380529 /nfs/dbraw/zinc/38/05/29/571380529.db2.gz YGKJSGCISHXMNR-UHFFFAOYSA-N 1 1 569.727 5.214 40 0 KKABMO CCN(c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000104405263 571380586 /nfs/dbraw/zinc/38/05/86/571380586.db2.gz QICXKGJHYJIZDO-UHFFFAOYSA-N 1 1 583.754 5.523 40 0 KKABMO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1Cl ZINC000222734588 571391268 /nfs/dbraw/zinc/39/12/68/571391268.db2.gz LWLBDRWSOIHCJE-UHFFFAOYSA-N 1 1 589.501 5.348 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccccc1Br ZINC000105318088 571400506 /nfs/dbraw/zinc/40/05/06/571400506.db2.gz VXNHAEOVACOBKM-UHFFFAOYSA-N 1 1 543.918 5.552 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl ZINC000105318235 571400615 /nfs/dbraw/zinc/40/06/15/571400615.db2.gz DKLHXFFNRNVKOO-UHFFFAOYSA-N 1 1 590.001 7.311 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc(Br)c1 ZINC000105318251 571400752 /nfs/dbraw/zinc/40/07/52/571400752.db2.gz WCKPGGNLPCPQFY-UHFFFAOYSA-N 1 1 527.463 5.037 40 0 KKABMO O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105318388 571400793 /nfs/dbraw/zinc/40/07/93/571400793.db2.gz GMWDKGVDYJAIKM-ZRDIBKRKSA-N 1 1 609.554 7.241 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(OCc2ccccc2)cc1 ZINC000105318330 571400808 /nfs/dbraw/zinc/40/08/08/571400808.db2.gz HUNJFHORDTVLRF-UHFFFAOYSA-N 1 1 554.691 5.854 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 ZINC000105318884 571401155 /nfs/dbraw/zinc/40/11/55/571401155.db2.gz BQEQERKDKMGHOU-UHFFFAOYSA-N 1 1 527.930 6.130 40 0 KKABMO COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](C)CC2)c(Cl)c1 ZINC000105318841 571401257 /nfs/dbraw/zinc/40/12/57/571401257.db2.gz YLDIVLGNEDOAQD-UHFFFAOYSA-N 1 1 547.906 5.143 40 0 KKABMO C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1)c1ccccc1 ZINC000222860312 571406684 /nfs/dbraw/zinc/40/66/84/571406684.db2.gz VTGXGIZCYAUAGI-OAQYLSRUSA-N 1 1 551.112 5.479 40 0 KKABMO COc1ccc(C)cc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000106379446 571412414 /nfs/dbraw/zinc/41/24/14/571412414.db2.gz HTHHJWQHQSBGTR-UHFFFAOYSA-N 1 1 569.727 5.133 40 0 KKABMO CCOc1ccccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(SC)cc1 ZINC000106500545 571412831 /nfs/dbraw/zinc/41/28/31/571412831.db2.gz YFDDTYSGMDCGHA-UHFFFAOYSA-N 1 1 615.821 5.936 40 0 KKABMO Cc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000107206371 571419813 /nfs/dbraw/zinc/41/98/13/571419813.db2.gz XLIMDWRCSUPMIH-UHFFFAOYSA-N 1 1 539.701 5.124 40 0 KKABMO O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000107533934 571420178 /nfs/dbraw/zinc/42/01/78/571420178.db2.gz PWVSSCITWNUJMH-UHFFFAOYSA-N 1 1 594.564 6.123 40 0 KKABMO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000107806696 571421325 /nfs/dbraw/zinc/42/13/25/571421325.db2.gz BHCLCVPESKVHLD-UHFFFAOYSA-N 1 1 560.119 5.469 40 0 KKABMO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c(OC)c1 ZINC000108565023 571426281 /nfs/dbraw/zinc/42/62/81/571426281.db2.gz VIGVKBUXSWONGB-UHFFFAOYSA-N 1 1 544.073 5.009 40 0 KKABMO Cc1c(Cl)cccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000109072233 571428373 /nfs/dbraw/zinc/42/83/73/571428373.db2.gz QELAMKAUPVDZNK-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)C=Cc2ccc(-c3ccc(C)c(Cl)c3)o2)CC1 ZINC000112229379 571433947 /nfs/dbraw/zinc/43/39/47/571433947.db2.gz VFLCOOIEGNEHDC-ZRDIBKRKSA-N 1 1 543.520 6.230 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000112252915 571436626 /nfs/dbraw/zinc/43/66/26/571436626.db2.gz AUBHZNUOILVLSW-UHFFFAOYSA-N 1 1 574.574 5.454 40 0 KKABMO COc1c2c(cc3c1[C@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918214 571444461 /nfs/dbraw/zinc/44/44/61/571444461.db2.gz GYQGIZSWANUMBG-KHWPOAEGSA-N 1 1 577.762 6.423 40 0 KKABMO COc1c2c(cc3c1[C@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918214 571444462 /nfs/dbraw/zinc/44/44/62/571444462.db2.gz GYQGIZSWANUMBG-KHWPOAEGSA-N 1 1 577.762 6.423 40 0 KKABMO Cc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(Cl)cc4Cl)c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1C ZINC000150389054 571471487 /nfs/dbraw/zinc/47/14/87/571471487.db2.gz IGNRPTAMYIARSB-UHFFFAOYSA-N 1 1 634.478 9.123 40 0 KKABMO O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000150413482 571484791 /nfs/dbraw/zinc/48/47/91/571484791.db2.gz DGPXHQWIZBVPDM-CLJLJLNGSA-N 1 1 684.492 5.424 40 0 KKABMO CCOc1ccc([C@@H]2C(=O)C([C@H](c3ccc(OC)c(C[NH+]4CCCCC4)c3)C3C(=O)NC(=S)[C@@H](c4ccc(OCC)cc4)C3=O)C(=O)NC2=S)cc1 ZINC000150438669 571496987 /nfs/dbraw/zinc/49/69/87/571496987.db2.gz ZGNZALCUWSMZMO-GRJQRVBMSA-N 1 1 741.932 7.491 40 0 KKABMO COc1ccc([C@@H](C2C(=O)NC(=S)[C@H](c3ccccc3C)C2=O)C2C(=O)NC(=S)[C@@H](c3ccccc3C)C2=O)cc1C[NH+]1CCCCC1 ZINC000150452053 571503222 /nfs/dbraw/zinc/50/32/22/571503222.db2.gz LNWDOZXUBGBRET-RLPLKTQASA-N 1 1 681.880 7.310 40 0 KKABMO COc1cccc(OCc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2OC)c1 ZINC000224257491 571508058 /nfs/dbraw/zinc/50/80/58/571508058.db2.gz CJHDEQQNBGSULS-UHFFFAOYSA-N 1 1 522.645 5.830 40 0 KKABMO COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000161980804 571531954 /nfs/dbraw/zinc/53/19/54/571531954.db2.gz VHOUZWUZFUASFU-UHFFFAOYSA-N 1 1 636.385 5.808 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1Cl ZINC000224481622 571556217 /nfs/dbraw/zinc/55/62/17/571556217.db2.gz OYTXPEBLAAPTSO-UHFFFAOYSA-N 1 1 541.091 6.865 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C ZINC000224613659 571586874 /nfs/dbraw/zinc/58/68/74/571586874.db2.gz CJCQHFPBNMRTLN-UHFFFAOYSA-N 1 1 548.727 7.137 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CSc1ccc(C)cc1 ZINC000224666160 571598882 /nfs/dbraw/zinc/59/88/82/571598882.db2.gz YWWBQGPZGLVBQP-UHFFFAOYSA-N 1 1 536.741 7.233 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2Cl)cc1C ZINC000224774272 571615832 /nfs/dbraw/zinc/61/58/32/571615832.db2.gz WRCXVYUDAMNTDC-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226002959 572100628 /nfs/dbraw/zinc/10/06/28/572100628.db2.gz MECXWFOSISUEJI-UHFFFAOYSA-N 1 1 557.503 5.351 40 0 KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226004400 572101581 /nfs/dbraw/zinc/10/15/81/572101581.db2.gz OZXIUEAIECBXNK-UHFFFAOYSA-N 1 1 626.393 6.658 40 0 KKABMO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226016955 572104972 /nfs/dbraw/zinc/10/49/72/572104972.db2.gz DGOCQXPYWCXZED-UHFFFAOYSA-N 1 1 587.927 5.070 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226017584 572105731 /nfs/dbraw/zinc/10/57/31/572105731.db2.gz QYYSPMCXGUICPQ-UHFFFAOYSA-N 1 1 577.921 5.614 40 0 KKABMO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226025412 572107843 /nfs/dbraw/zinc/10/78/43/572107843.db2.gz QZCXTTHPCYXURP-UHFFFAOYSA-N 1 1 622.372 5.723 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2)c(C)c1 ZINC000226033624 572110603 /nfs/dbraw/zinc/11/06/03/572110603.db2.gz QGNBDDYFPCYFSQ-UHFFFAOYSA-N 1 1 551.112 5.233 40 0 KKABMO Cc1ccc(CN(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000226034088 572111000 /nfs/dbraw/zinc/11/10/00/572111000.db2.gz AIOISHSVXPQCKV-UHFFFAOYSA-N 1 1 601.954 5.378 40 0 KKABMO COc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)C2CCCCC2)cc1Cl ZINC000226052171 572117189 /nfs/dbraw/zinc/11/71/89/572117189.db2.gz RDWSFGUMTZEAFI-UHFFFAOYSA-N 1 1 579.550 5.492 40 0 KKABMO Cc1cccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000408545932 572221432 /nfs/dbraw/zinc/22/14/32/572221432.db2.gz BXFJLHNGJUACJS-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C2CCCCC2)cc1 ZINC000408636677 572293564 /nfs/dbraw/zinc/29/35/64/572293564.db2.gz SPVIKEFMSOKMBM-UHFFFAOYSA-N 1 1 575.775 5.343 40 0 KKABMO COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)c(F)c1)C[N@H+]2Cc1ccc(-c2ccccc2OC)cc1 ZINC000257211023 572307368 /nfs/dbraw/zinc/30/73/68/572307368.db2.gz BXFJMOHBZHHWRV-INNMJMHTSA-N 1 1 506.593 5.103 40 0 KKABMO COc1c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)nn1C ZINC000257212435 572307537 /nfs/dbraw/zinc/30/75/37/572307537.db2.gz CDKNBDSUKBGWEO-PMERELPUSA-N 1 1 539.120 5.409 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1 ZINC000257222623 572308538 /nfs/dbraw/zinc/30/85/38/572308538.db2.gz DUBJSNZLCBGLNR-WJOKGBTCSA-N 1 1 568.089 5.086 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cnc(N4CCCCC4)nc3)C2)ccc1Cl ZINC000257237036 572309878 /nfs/dbraw/zinc/30/98/78/572309878.db2.gz HEXPPQACBBKYAS-MGBGTMOVSA-N 1 1 576.185 6.139 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnc(N4CCCCC4)nc3)C2)ccc1Cl ZINC000257237036 572309879 /nfs/dbraw/zinc/30/98/79/572309879.db2.gz HEXPPQACBBKYAS-MGBGTMOVSA-N 1 1 576.185 6.139 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c2ccccc21 ZINC000257254609 572311382 /nfs/dbraw/zinc/31/13/82/572311382.db2.gz KDWKSVNQDDOLDM-YTTGMZPUSA-N 1 1 551.175 5.838 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c2ccccc21 ZINC000257254608 572311432 /nfs/dbraw/zinc/31/14/32/572311432.db2.gz KDWKSVNQDDOLDM-JGCGQSQUSA-N 1 1 551.175 5.838 40 0 KKABMO O=C(c1ccc(CN2CCCCC2)o1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)C[N@@H+]2Cc1ccccc1 ZINC000257263033 572312372 /nfs/dbraw/zinc/31/23/72/572312372.db2.gz LOBWYEZEIDZGSG-LSMIHOHGSA-N 1 1 519.636 5.674 40 0 KKABMO O=C(c1ccc(CN2CCCCC2)o1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)C[N@H+]2Cc1ccccc1 ZINC000257263033 572312373 /nfs/dbraw/zinc/31/23/73/572312373.db2.gz LOBWYEZEIDZGSG-LSMIHOHGSA-N 1 1 519.636 5.674 40 0 KKABMO CC(C)c1ccc(NC(=O)C[NH+]2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)c2cccc(F)c2)C3)cc1 ZINC000257264758 572312476 /nfs/dbraw/zinc/31/24/76/572312476.db2.gz LVXIYNMLOYYNBS-UHFFFAOYSA-N 1 1 515.695 5.233 40 0 KKABMO COCCn1c(C)cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c1C ZINC000257274102 572313179 /nfs/dbraw/zinc/31/31/79/572313179.db2.gz NJOTXHHEFBIKGW-MGBGTMOVSA-N 1 1 566.186 6.423 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2cccc(Cl)c2)Cc2cc(Cl)cc(Cl)c2)C1 ZINC000257280628 572313808 /nfs/dbraw/zinc/31/38/08/572313808.db2.gz OLQFGRTVUXVLAS-JWQCQUIFSA-N 1 1 519.856 6.031 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2cccc(Cl)c2)Cc2cc(Cl)cc(Cl)c2)C1 ZINC000257280628 572313809 /nfs/dbraw/zinc/31/38/09/572313809.db2.gz OLQFGRTVUXVLAS-JWQCQUIFSA-N 1 1 519.856 6.031 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cccc(Cl)c3)C2)ccc1Cl ZINC000257285533 572314506 /nfs/dbraw/zinc/31/45/06/572314506.db2.gz PHQAPZSQTYZCKR-SSEXGKCCSA-N 1 1 525.520 7.012 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cnn(C4CCCCC4)c3)C2)ccc1Cl ZINC000257287730 572314645 /nfs/dbraw/zinc/31/46/45/572314645.db2.gz PRGQSTHMLQXKMQ-GDLZYMKVSA-N 1 1 529.125 5.260 40 0 KKABMO C[NH+]1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)CC1 ZINC000257288224 572314742 /nfs/dbraw/zinc/31/47/42/572314742.db2.gz PTKFTYQHCVTRCV-UHFFFAOYSA-N 1 1 544.479 5.205 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3ccnn3C(C)C)C2)ccc1Cl ZINC000257291436 572315082 /nfs/dbraw/zinc/31/50/82/572315082.db2.gz QGYYATSPYMZMRA-PMERELPUSA-N 1 1 523.121 6.136 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2cccc(Br)c2)C1 ZINC000257300539 572315951 /nfs/dbraw/zinc/31/59/51/572315951.db2.gz RUQWZUPKUNOZBY-JWQCQUIFSA-N 1 1 529.862 5.487 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)C1 ZINC000257306125 572316445 /nfs/dbraw/zinc/31/64/45/572316445.db2.gz SSZZWMOGWBIVBZ-JWQCQUIFSA-N 1 1 518.963 5.743 40 0 KKABMO CCCn1ncc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c1C ZINC000257306159 572316454 /nfs/dbraw/zinc/31/64/54/572316454.db2.gz STDYGEOOIINZKK-WJOKGBTCSA-N 1 1 537.148 6.273 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2)cc1 ZINC000408674714 572317429 /nfs/dbraw/zinc/31/74/29/572317429.db2.gz GHOSQFWFYYZNDN-UHFFFAOYSA-N 1 1 599.753 5.507 40 0 KKABMO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2)cc1 ZINC000408675341 572318050 /nfs/dbraw/zinc/31/80/50/572318050.db2.gz WEPBARSGNDTICK-UHFFFAOYSA-N 1 1 585.726 5.117 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257343636 572320154 /nfs/dbraw/zinc/32/01/54/572320154.db2.gz ZTUYWOCLKYYNNP-WJOKGBTCSA-N 1 1 535.132 6.272 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257343636 572320156 /nfs/dbraw/zinc/32/01/56/572320156.db2.gz ZTUYWOCLKYYNNP-WJOKGBTCSA-N 1 1 535.132 6.272 40 0 KKABMO CCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408711060 1069734400 /nfs/dbraw/zinc/73/44/00/1069734400.db2.gz TYHNPDJNUJEDCK-UHFFFAOYSA-N 1 1 613.780 5.531 40 0 KKABMO O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408858850 1070080860 /nfs/dbraw/zinc/08/08/60/1070080860.db2.gz QIEIIVWHNDCKQW-UMSFTDKQSA-N 1 1 547.724 6.008 40 0 KKABMO Cc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000409167410 1070585288 /nfs/dbraw/zinc/58/52/88/1070585288.db2.gz JRZXOCWLUQUGEU-UHFFFAOYSA-N 1 1 588.173 6.086 40 0 KKABMO OC1(COc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CCCCC1 ZINC000585270886 1071017845 /nfs/dbraw/zinc/01/78/45/1071017845.db2.gz CDBVDPFNGCTRIL-MHZLTWQESA-N 1 1 508.486 5.863 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1ccnc1C ZINC000585270664 1071019217 /nfs/dbraw/zinc/01/92/17/1071019217.db2.gz HWRZARWWIUHQDA-NDEPHWFRSA-N 1 1 548.511 5.772 40 0 KKABMO Cc1ccc(OC[C@]2(O)CCC[N@@H+](Cc3cccc(OCCCN4CCCCCC4=O)c3)CC2)c(C)c1 ZINC000585270248 1071019447 /nfs/dbraw/zinc/01/94/47/1071019447.db2.gz ATMVXVSHBKGOOI-HKBQPEDESA-N 1 1 508.703 5.271 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1OCCCn1ccnc1C ZINC000585270159 1071021200 /nfs/dbraw/zinc/02/12/00/1071021200.db2.gz CNMVJZXOXWVKIK-PMERELPUSA-N 1 1 507.675 5.428 40 0 KKABMO CCc1nccn1CCCOc1cccc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)CC2)c1 ZINC000585271636 1071023266 /nfs/dbraw/zinc/02/32/66/1071023266.db2.gz BEBCMAKHUHFERA-GDLZYMKVSA-N 1 1 512.094 5.672 40 0 KKABMO CCc1nccn1CCOc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OC ZINC000585271160 1071025195 /nfs/dbraw/zinc/02/51/95/1071025195.db2.gz KNHYDTPRJAPRCT-NDEPHWFRSA-N 1 1 548.511 5.636 40 0 KKABMO OCCN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000585273179 1071029509 /nfs/dbraw/zinc/02/95/09/1071029509.db2.gz PPCBNPPVXUHEBR-SANMLTNESA-N 1 1 533.738 5.009 40 0 KKABMO CCc1nccn1CCOc1ccc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)cc1OC ZINC000585272642 1071028369 /nfs/dbraw/zinc/02/83/69/1071028369.db2.gz VBSRJXRAYPAHIU-LJAQVGFWSA-N 1 1 511.638 5.122 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cc(C)cn1 ZINC000585274344 1071031750 /nfs/dbraw/zinc/03/17/50/1071031750.db2.gz JFSJSZDTFUBTMZ-MUUNZHRXSA-N 1 1 548.511 5.772 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCN1CCCCCC1=O ZINC000585280271 1071036297 /nfs/dbraw/zinc/03/62/97/1071036297.db2.gz LJWNXLHCWHVICG-HKBQPEDESA-N 1 1 559.147 5.543 40 0 KKABMO O=C1CCCCCN1CCCOc1cccc(C[N@@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585273504 1071032935 /nfs/dbraw/zinc/03/29/35/1071032935.db2.gz SCMWRMANWUVDOF-GDLZYMKVSA-N 1 1 549.539 5.961 40 0 KKABMO CCc1nccn1CCOc1cc(C[N@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OC ZINC000585273318 1071033481 /nfs/dbraw/zinc/03/34/81/1071033481.db2.gz ZMTGZIFTIABGNQ-PMERELPUSA-N 1 1 507.675 5.292 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1ccnc1C ZINC000585273326 1071033774 /nfs/dbraw/zinc/03/37/74/1071033774.db2.gz ZTLXPMCZCIDDFF-HHHXNRCGSA-N 1 1 534.484 5.382 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCCCC1=O ZINC000585280708 1071035741 /nfs/dbraw/zinc/03/57/41/1071035741.db2.gz RPDBDSVVSCCDCE-YTTGMZPUSA-N 1 1 538.729 5.280 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCCN1CCCCCC1=O ZINC000585280991 1071037072 /nfs/dbraw/zinc/03/70/72/1071037072.db2.gz UXRKXLWINQEDMT-JGCGQSQUSA-N 1 1 538.729 5.280 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)cc1OCCCN1CCCCCC1=O ZINC000585281259 1071037572 /nfs/dbraw/zinc/03/75/72/1071037572.db2.gz XQHGYUQEHNQYKW-WJOKGBTCSA-N 1 1 542.692 5.456 40 0 KKABMO CCCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1CN(C)C ZINC000585293272 1071042841 /nfs/dbraw/zinc/04/28/41/1071042841.db2.gz TYGBUUUSFPQUTJ-UHFFFAOYSA-N 1 1 523.747 5.470 40 0 KKABMO CC[N@@H+]1CCCC[C@@H]1CCOc1ccccc1NC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 ZINC000585293737 1071047031 /nfs/dbraw/zinc/04/70/31/1071047031.db2.gz LKSZDLGSYDHCHM-AREMUKBSSA-N 1 1 622.185 6.379 40 0 KKABMO CC[N@H+]1CCCC[C@@H]1CCOc1ccccc1NC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 ZINC000585293737 1071047037 /nfs/dbraw/zinc/04/70/37/1071047037.db2.gz LKSZDLGSYDHCHM-AREMUKBSSA-N 1 1 622.185 6.379 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)cc2)CC1 ZINC000408921117 1071096658 /nfs/dbraw/zinc/09/66/58/1071096658.db2.gz SOTQLINNDRPHLF-UHFFFAOYSA-N 1 1 537.729 6.870 40 0 KKABMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](C(C)(F)F)C[NH+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000257049146 1071223833 /nfs/dbraw/zinc/22/38/33/1071223833.db2.gz NMDYYWFGPIMTKO-NSHKKATDSA-N 1 1 816.943 5.079 40 0 KKABMO CC[C@]12C=CC[NH+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](C(C)(F)F)C[N@H+](C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000257049146 1071223846 /nfs/dbraw/zinc/22/38/46/1071223846.db2.gz NMDYYWFGPIMTKO-NSHKKATDSA-N 1 1 816.943 5.079 40 0 KKABMO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000257049146 1071223861 /nfs/dbraw/zinc/22/38/61/1071223861.db2.gz NMDYYWFGPIMTKO-NSHKKATDSA-N 1 1 816.943 5.079 40 0 KKABMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000257049146 1071223872 /nfs/dbraw/zinc/22/38/72/1071223872.db2.gz NMDYYWFGPIMTKO-NSHKKATDSA-N 1 1 816.943 5.079 40 0 KKABMO Cc1ccc(CN(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409003771 1071635671 /nfs/dbraw/zinc/63/56/71/1071635671.db2.gz KZTPLMIPIGLQKY-UHFFFAOYSA-N 1 1 567.755 5.428 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2cccc(Cl)c2)cc1 ZINC000409051429 1071951928 /nfs/dbraw/zinc/95/19/28/1071951928.db2.gz CJYFVBPZCMEJPM-UHFFFAOYSA-N 1 1 588.173 5.773 40 0 KKABMO O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409058302 1071988602 /nfs/dbraw/zinc/98/86/02/1071988602.db2.gz MGFKUQMOVUENKJ-UHFFFAOYSA-N 1 1 608.591 6.118 40 0 KKABMO Cc1ccccc1CN(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409063220 1072022502 /nfs/dbraw/zinc/02/25/02/1072022502.db2.gz IVTUGQVTGCEDLM-UHFFFAOYSA-N 1 1 588.173 5.773 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2cccc(Cl)c2C)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000409331380 1072369511 /nfs/dbraw/zinc/36/95/11/1072369511.db2.gz CAEJUKJEYIGVJX-HSZRJFAPSA-N 1 1 502.036 5.256 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409370479 1072653466 /nfs/dbraw/zinc/65/34/66/1072653466.db2.gz ROMVZQIZDHHZAO-UHFFFAOYSA-N 1 1 604.408 6.683 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1cccc(Cl)c1 ZINC000409368746 1072662623 /nfs/dbraw/zinc/66/26/23/1072662623.db2.gz KRHAXBIFTHWISI-UHFFFAOYSA-N 1 1 559.957 6.574 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccccc1Cl ZINC000409368347 1072665448 /nfs/dbraw/zinc/66/54/48/1072665448.db2.gz YZHNMDHJCLICDY-UHFFFAOYSA-N 1 1 559.957 6.574 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409367968 1072668243 /nfs/dbraw/zinc/66/82/43/1072668243.db2.gz KJAJTKUGINMDKH-UHFFFAOYSA-N 1 1 594.402 7.227 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000409388204 1072738962 /nfs/dbraw/zinc/73/89/62/1072738962.db2.gz CLNWWKDIECXWOM-UHFFFAOYSA-N 1 1 585.726 5.199 40 0 KKABMO CS(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000409411753 1072793911 /nfs/dbraw/zinc/79/39/11/1072793911.db2.gz ZMCQUVUUAHZFOH-UHFFFAOYSA-N 1 1 597.825 5.854 40 0 KKABMO Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n1 ZINC000067870935 1072900625 /nfs/dbraw/zinc/90/06/25/1072900625.db2.gz YLHSGJCMBOAUGS-VCTRFXNDSA-N 1 1 513.686 6.068 40 0 biogenic,in-vitro KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409207718 1072940802 /nfs/dbraw/zinc/94/08/02/1072940802.db2.gz YENZMOXNUBDFAU-UHFFFAOYSA-N 1 1 687.487 6.881 40 0 KKABMO C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1 ZINC000409236832 1073036216 /nfs/dbraw/zinc/03/62/16/1073036216.db2.gz HSYZRXZSYMZSAL-MHZLTWQESA-N 1 1 567.755 5.593 40 0 KKABMO CCCCCC[N@H+]1CC[C@H]2CC(=O)N(CC3CCC(F)(F)CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 ZINC001534613772 1073172810 /nfs/dbraw/zinc/17/28/10/1073172810.db2.gz YAMPWDBGMKCRCT-GSDHBNRESA-N 1 1 514.742 5.747 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000409253745 1073179155 /nfs/dbraw/zinc/17/91/55/1073179155.db2.gz BWOUDMPDMXRLDO-UHFFFAOYSA-N 1 1 544.504 5.513 40 0 KKABMO COc1cc([C@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139098 1073184147 /nfs/dbraw/zinc/18/41/47/1073184147.db2.gz JOJZUXJZKFSQTL-OUTSHDOLSA-N 1 1 788.891 6.169 40 0 KKABMO COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc(OC)c4OC)cc1C[C@H]3N(C)CC2 ZINC000008435200 1073202707 /nfs/dbraw/zinc/20/27/07/1073202707.db2.gz IBHSRCBKJMEBQB-FQLXRVMXSA-N 1 1 682.814 6.760 40 0 biogenic,in-vitro KKABMO CCOc1cc(C(=S)N2CC[NH+](CC)CC2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C ZINC000409261124 1073228539 /nfs/dbraw/zinc/22/85/39/1073228539.db2.gz ADFYDSNKXBYMIT-UHFFFAOYSA-N 1 1 554.938 5.140 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl ZINC000409257401 1073252119 /nfs/dbraw/zinc/25/21/19/1073252119.db2.gz QQVXSFUOWKVWJR-UHFFFAOYSA-N 1 1 544.504 5.513 40 0 KKABMO COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1 ZINC000000890678 551562570 /nfs/dbraw/zinc/56/25/70/551562570.db2.gz PIIPEKYADUWFDR-UHFFFAOYSA-N 1 1 578.660 6.197 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374292 551653520 /nfs/dbraw/zinc/65/35/20/551653520.db2.gz QFHGJWBHGZUVGC-NDEPHWFRSA-N 1 1 570.669 5.224 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374292 551653521 /nfs/dbraw/zinc/65/35/21/551653521.db2.gz QFHGJWBHGZUVGC-NDEPHWFRSA-N 1 1 570.669 5.224 40 0 KKABMO Cc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(F)cc4)c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)cc1C ZINC000001785116 551699135 /nfs/dbraw/zinc/69/91/35/551699135.db2.gz HOWBJVOBOZZNKQ-UHFFFAOYSA-N 1 1 583.578 7.811 40 0 KKABMO CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(C[N@H+](C)Cc3ccccc3)c2c1=O ZINC000004424097 552460059 /nfs/dbraw/zinc/46/00/59/552460059.db2.gz RANJJVIMTOIWIN-UHFFFAOYSA-N 1 1 657.783 7.848 40 0 in-vivo KKABMO CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(C[N@@H+](C)Cc3ccccc3)c2c1=O ZINC000004424097 552460060 /nfs/dbraw/zinc/46/00/60/552460060.db2.gz RANJJVIMTOIWIN-UHFFFAOYSA-N 1 1 657.783 7.848 40 0 in-vivo KKABMO CC[NH+](CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000006511829 552597457 /nfs/dbraw/zinc/59/74/57/552597457.db2.gz CICRDRMVDOMYPP-GDLZYMKVSA-N 1 1 540.724 5.379 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 ZINC000008763119 553137844 /nfs/dbraw/zinc/13/78/44/553137844.db2.gz DZYPKTRQRNNTAC-UHFFFAOYSA-N 1 1 524.712 5.073 40 0 KKABMO CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009332665 553242847 /nfs/dbraw/zinc/24/28/47/553242847.db2.gz FNUYFHGFTXQGKP-UWHLTILDSA-N 1 1 502.920 5.489 40 0 KKABMO CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009332665 553242849 /nfs/dbraw/zinc/24/28/49/553242849.db2.gz FNUYFHGFTXQGKP-UWHLTILDSA-N 1 1 502.920 5.489 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064700 553444291 /nfs/dbraw/zinc/44/42/91/553444291.db2.gz LVBADSNWGRJPCV-HHHXNRCGSA-N 1 1 502.638 5.605 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064702 553444312 /nfs/dbraw/zinc/44/43/12/553444312.db2.gz XNTMLTXUOQRWFG-GDLZYMKVSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064702 553444316 /nfs/dbraw/zinc/44/43/16/553444316.db2.gz XNTMLTXUOQRWFG-GDLZYMKVSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064953 553444402 /nfs/dbraw/zinc/44/44/02/553444402.db2.gz GLPAFWPORRJRJB-MHZLTWQESA-N 1 1 502.638 5.605 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065151 553444489 /nfs/dbraw/zinc/44/44/89/553444489.db2.gz PKIUGQBEEUVEHE-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065151 553444492 /nfs/dbraw/zinc/44/44/92/553444492.db2.gz PKIUGQBEEUVEHE-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065116 553444643 /nfs/dbraw/zinc/44/46/43/553444643.db2.gz AVKLLELKYBXWES-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065116 553444646 /nfs/dbraw/zinc/44/46/46/553444646.db2.gz AVKLLELKYBXWES-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495843 553462801 /nfs/dbraw/zinc/46/28/01/553462801.db2.gz XPYSXRYVMQYYKB-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495843 553462803 /nfs/dbraw/zinc/46/28/03/553462803.db2.gz XPYSXRYVMQYYKB-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495855 553462991 /nfs/dbraw/zinc/46/29/91/553462991.db2.gz YJAMMGGPDXOKNX-AREMUKBSSA-N 1 1 502.663 5.254 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495855 553462993 /nfs/dbraw/zinc/46/29/93/553462993.db2.gz YJAMMGGPDXOKNX-AREMUKBSSA-N 1 1 502.663 5.254 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495894 553463111 /nfs/dbraw/zinc/46/31/11/553463111.db2.gz KXVCEUAGPZOXNP-GDLZYMKVSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495894 553463112 /nfs/dbraw/zinc/46/31/12/553463112.db2.gz KXVCEUAGPZOXNP-GDLZYMKVSA-N 1 1 506.654 5.376 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013495960 553463564 /nfs/dbraw/zinc/46/35/64/553463564.db2.gz VPYPBWCAIMNVPU-NDEPHWFRSA-N 1 1 526.641 5.059 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013495960 553463565 /nfs/dbraw/zinc/46/35/65/553463565.db2.gz VPYPBWCAIMNVPU-NDEPHWFRSA-N 1 1 526.641 5.059 40 0 KKABMO CSc1nc(Cl)c(-c2ccccc2)c(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n1 ZINC000013561566 553471536 /nfs/dbraw/zinc/47/15/36/553471536.db2.gz IYSGPVGVOOKKGV-RUZDIDTESA-N 1 1 521.517 7.084 40 0 KKABMO COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000014291047 553511667 /nfs/dbraw/zinc/51/16/67/553511667.db2.gz KONGJCWJHJXAGQ-UHFFFAOYSA-N 1 1 504.845 6.230 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1 ZINC000016681588 553572059 /nfs/dbraw/zinc/57/20/59/553572059.db2.gz PWSWULJCGFNSBR-UHFFFAOYSA-N 1 1 509.075 5.188 40 0 KKABMO CCc1cc([C@H](c2cccc(Cl)c2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218753 553614365 /nfs/dbraw/zinc/61/43/65/553614365.db2.gz NQMIOXONPQBDNI-LJAQVGFWSA-N 1 1 530.137 7.123 40 0 KKABMO CCc1cc([C@H](c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218727 553614425 /nfs/dbraw/zinc/61/44/25/553614425.db2.gz UHPSGMODQBQNSQ-LJAQVGFWSA-N 1 1 530.137 7.123 40 0 KKABMO CCc1cc([C@@H](c2cccc(Cl)c2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218755 553614468 /nfs/dbraw/zinc/61/44/68/553614468.db2.gz NQMIOXONPQBDNI-GDLZYMKVSA-N 1 1 530.137 7.123 40 0 KKABMO O=C(c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020238805 553624368 /nfs/dbraw/zinc/62/43/68/553624368.db2.gz XHMQOWAGHDZMTA-UHFFFAOYSA-N 1 1 501.674 5.792 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)cc2)c(C)c1 ZINC000020060735 553672437 /nfs/dbraw/zinc/67/24/37/553672437.db2.gz RIZIWMOGAUQWLK-UHFFFAOYSA-N 1 1 525.674 5.915 40 0 KKABMO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2 ZINC000085814874 553686750 /nfs/dbraw/zinc/68/67/50/553686750.db2.gz BURJAQFYNVMZDV-IOWSJCHKSA-N 1 1 610.751 6.459 40 0 KKABMO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2 ZINC000085814874 553686754 /nfs/dbraw/zinc/68/67/54/553686754.db2.gz BURJAQFYNVMZDV-IOWSJCHKSA-N 1 1 610.751 6.459 40 0 KKABMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095627889 553706366 /nfs/dbraw/zinc/70/63/66/553706366.db2.gz NMDYYWFGPIMTKO-HBVLKOHWSA-N 1 1 816.943 5.079 40 0 in-man KKABMO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095627889 553706367 /nfs/dbraw/zinc/70/63/67/553706367.db2.gz NMDYYWFGPIMTKO-HBVLKOHWSA-N 1 1 816.943 5.079 40 0 in-man KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CC[NH+]([C@@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000022917923 553766854 /nfs/dbraw/zinc/76/68/54/553766854.db2.gz LSPMWFUTMYCCNB-XLDNGHKCSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)[NH+]1CCN([C@@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000022917923 553766857 /nfs/dbraw/zinc/76/68/57/553766857.db2.gz LSPMWFUTMYCCNB-XLDNGHKCSA-N 1 1 526.688 6.604 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000097955824 553834304 /nfs/dbraw/zinc/83/43/04/553834304.db2.gz ZYUXEJIHMGZJNZ-OFGNKZJFSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000097955824 553834305 /nfs/dbraw/zinc/83/43/05/553834305.db2.gz ZYUXEJIHMGZJNZ-OFGNKZJFSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(CCC[NH+]1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000028457208 553842302 /nfs/dbraw/zinc/84/23/02/553842302.db2.gz MJZXXZCJKYWIKZ-PMERELPUSA-N 1 1 546.687 5.176 40 0 KKABMO CCOC(=O)c1c2cc(OC)c(Br)cc2n(C)c1C[NH+]1CCC(C(=O)OCC)(c2ccccc2)CC1 ZINC000100037255 554191150 /nfs/dbraw/zinc/19/11/50/554191150.db2.gz WNBBXKVYSRHHFP-UHFFFAOYSA-N 1 1 557.485 5.223 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1 ZINC000036628152 554228088 /nfs/dbraw/zinc/22/80/88/554228088.db2.gz WZANXSSTFGIDIZ-UHFFFAOYSA-N 1 1 517.633 5.839 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000036628201 554228193 /nfs/dbraw/zinc/22/81/93/554228193.db2.gz XAADVDXMXXTAJQ-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO O=C(c1ccccc1F)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000036628394 554228981 /nfs/dbraw/zinc/22/89/81/554228981.db2.gz XYRMDQBACCWBDR-UHFFFAOYSA-N 1 1 511.988 5.842 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000039744680 554280062 /nfs/dbraw/zinc/28/00/62/554280062.db2.gz SLLFAUQQROOBSK-UHFFFAOYSA-N 1 1 520.001 5.270 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000039767533 554280566 /nfs/dbraw/zinc/28/05/66/554280566.db2.gz KIHCGCUPWWSXEQ-UHFFFAOYSA-N 1 1 528.074 5.309 40 0 KKABMO O[C@H](COCC(c1ccccc1)c1ccccc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000040373211 554283408 /nfs/dbraw/zinc/28/34/08/554283408.db2.gz SVYCRMGBUOYBJO-YTTGMZPUSA-N 1 1 506.690 5.603 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000100376617 554360189 /nfs/dbraw/zinc/36/01/89/554360189.db2.gz ADTNDIBCXVSSGV-PMERELPUSA-N 1 1 536.680 5.352 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000100376617 554360194 /nfs/dbraw/zinc/36/01/94/554360194.db2.gz ADTNDIBCXVSSGV-PMERELPUSA-N 1 1 536.680 5.352 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 ZINC000100382704 554363795 /nfs/dbraw/zinc/36/37/95/554363795.db2.gz FMTCDHKSWAZQCN-UHFFFAOYSA-N 1 1 537.900 6.176 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1 ZINC000059331812 554391428 /nfs/dbraw/zinc/39/14/28/554391428.db2.gz IDMRQEXQLCIDOO-UHFFFAOYSA-N 1 1 517.880 5.134 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[NH+](Cc1ccc(Cl)cc1)C2 ZINC000100493053 554403427 /nfs/dbraw/zinc/40/34/27/554403427.db2.gz TYUPDRCSRJVEJY-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[N@H+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[NH+](Cc1ccc(Cl)cc1)C2 ZINC000100493053 554403430 /nfs/dbraw/zinc/40/34/30/554403430.db2.gz TYUPDRCSRJVEJY-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[N@@H+](Cc1ccc(Cl)cc1)C2 ZINC000100493053 554403433 /nfs/dbraw/zinc/40/34/33/554403433.db2.gz TYUPDRCSRJVEJY-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccc(Cl)cc5)C4)[n-]n31)CC[N@H+](Cc1ccc(Cl)cc1)C2 ZINC000100493053 554403437 /nfs/dbraw/zinc/40/34/37/554403437.db2.gz TYUPDRCSRJVEJY-OAQYLSRUSA-N 1 1 522.480 5.680 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc2ccccc21 ZINC000059559023 554407094 /nfs/dbraw/zinc/40/70/94/554407094.db2.gz WXOWSZCBYIZELB-UHFFFAOYSA-N 1 1 515.082 5.942 40 0 KKABMO CC(C)(NC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(C(C)(C)NC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000059608825 554411555 /nfs/dbraw/zinc/41/15/55/554411555.db2.gz RVZUSXPNXRUOQE-UHFFFAOYSA-N 1 1 596.820 5.212 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059881616 554457231 /nfs/dbraw/zinc/45/72/31/554457231.db2.gz ZGUCOXHEIVQDNT-UHFFFAOYSA-N 1 1 566.510 6.605 40 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562.066 5.882 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000101215741 554681717 /nfs/dbraw/zinc/68/17/17/554681717.db2.gz VROXMBUVBIFIEQ-UHFFFAOYSA-N 1 1 558.469 6.365 40 0 KKABMO O=C(COc1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216073 554682676 /nfs/dbraw/zinc/68/26/76/554682676.db2.gz GMSFRHQGCPUNOU-UHFFFAOYSA-N 1 1 542.014 5.608 40 0 KKABMO COc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000101216071 554682678 /nfs/dbraw/zinc/68/26/78/554682678.db2.gz JOUBGMUPICQYDA-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000101216083 554682708 /nfs/dbraw/zinc/68/27/08/554682708.db2.gz RVPOOZWYVGYPTQ-UHFFFAOYSA-N 1 1 552.078 6.492 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1OC ZINC000101216218 554682907 /nfs/dbraw/zinc/68/29/07/554682907.db2.gz MHLBBORDTRRDAA-FYWRMAATSA-N 1 1 559.670 5.775 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1 ZINC000101216491 554684048 /nfs/dbraw/zinc/68/40/48/554684048.db2.gz VJHZPZNSFJIIKE-NTCAYCPXSA-N 1 1 533.607 5.597 40 0 KKABMO CCCOc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288170 555353826 /nfs/dbraw/zinc/35/38/26/555353826.db2.gz AHFNMMAQBICXPE-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288170 555353831 /nfs/dbraw/zinc/35/38/31/555353831.db2.gz AHFNMMAQBICXPE-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccc(Br)cc1 ZINC000103770208 555474683 /nfs/dbraw/zinc/47/46/83/555474683.db2.gz LNUPRNPPBHGTNZ-UHFFFAOYSA-N 1 1 542.455 5.071 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288028 571361429 /nfs/dbraw/zinc/36/14/29/571361429.db2.gz GCVAVYPQFCUTGS-CYPQMOBWSA-N 1 1 584.672 6.466 40 0 KKABMO COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1 ZINC000103528261 571361793 /nfs/dbraw/zinc/36/17/93/571361793.db2.gz KOWNEUAZNSISRI-YUIGLEDNSA-N 1 1 584.672 6.464 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(Cl)c2C)cc1 ZINC000103895790 571368819 /nfs/dbraw/zinc/36/88/19/571368819.db2.gz UXEQYOVAKIZNQR-UHFFFAOYSA-N 1 1 588.173 6.086 40 0 KKABMO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000222546524 571369806 /nfs/dbraw/zinc/36/98/06/571369806.db2.gz VBFRSWPMQGJANX-MRXNPFEDSA-N 1 1 555.915 5.214 40 0 KKABMO CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1N=O ZINC000104018724 571371381 /nfs/dbraw/zinc/37/13/81/571371381.db2.gz DSESAZXQJDLHQZ-TXQMCKRASA-N 1 1 509.647 5.337 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@@H]2C[C@H]3C[N@@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000104165571 571375899 /nfs/dbraw/zinc/37/58/99/571375899.db2.gz BNDUDIBOEIONRT-OQRAXMSWSA-N 1 1 604.744 5.551 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@@H]2C[C@H]3C[N@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000104165571 571375901 /nfs/dbraw/zinc/37/59/01/571375901.db2.gz BNDUDIBOEIONRT-OQRAXMSWSA-N 1 1 604.744 5.551 40 0 KKABMO CCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104182402 571376134 /nfs/dbraw/zinc/37/61/34/571376134.db2.gz APTFPKPZTNPPBY-UHFFFAOYSA-N 1 1 583.754 5.523 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222727796 571390187 /nfs/dbraw/zinc/39/01/87/571390187.db2.gz VYZQOAYKKAQOGB-UHFFFAOYSA-N 1 1 603.926 5.449 40 0 KKABMO O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105302608 571392698 /nfs/dbraw/zinc/39/26/98/571392698.db2.gz BTOWADATCQCWGU-BMRADRMJSA-N 1 1 557.119 6.449 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(Cl)cc1Cl ZINC000105318080 571400532 /nfs/dbraw/zinc/40/05/32/571400532.db2.gz PNNYSAMFKRIYQA-UHFFFAOYSA-N 1 1 533.912 6.096 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000105318237 571400632 /nfs/dbraw/zinc/40/06/32/571400632.db2.gz RSFSBNPZDKKVRT-UHFFFAOYSA-N 1 1 599.971 7.356 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc2c(Br)cccc12 ZINC000105318206 571400750 /nfs/dbraw/zinc/40/07/50/571400750.db2.gz WOEUUBOTCUQDRR-UHFFFAOYSA-N 1 1 593.978 6.705 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000105318372 571400858 /nfs/dbraw/zinc/40/08/58/571400858.db2.gz GKNAGXZNOKYFGQ-UHFFFAOYSA-N 1 1 583.516 6.842 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222823406 571402326 /nfs/dbraw/zinc/40/23/26/571402326.db2.gz BXTKXRBNVXVKCQ-UHFFFAOYSA-N 1 1 585.513 5.290 40 0 KKABMO COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105322659 571403028 /nfs/dbraw/zinc/40/30/28/571403028.db2.gz ZJCXQYHVYXVSJI-UHFFFAOYSA-N 1 1 593.747 6.448 40 0 KKABMO O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105322691 571403037 /nfs/dbraw/zinc/40/30/37/571403037.db2.gz MLJZOJYQIZKLNJ-FYWRMAATSA-N 1 1 550.461 7.367 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000222877586 571408783 /nfs/dbraw/zinc/40/87/83/571408783.db2.gz YBOGQYNLLBGNEC-UHFFFAOYSA-N 1 1 523.058 5.158 40 0 KKABMO COc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000106365008 571412126 /nfs/dbraw/zinc/41/21/26/571412126.db2.gz ODAYCXVKDIGHTL-UHFFFAOYSA-N 1 1 590.145 5.478 40 0 KKABMO COc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000106364806 571412142 /nfs/dbraw/zinc/41/21/42/571412142.db2.gz NNKQZYMOCMLLTP-UHFFFAOYSA-N 1 1 604.172 5.786 40 0 KKABMO c1ccc(CC[N@@H+]2[C@@H](c3ccccc3)C[C@@H](NCc3ccccc3)[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000106586652 571413040 /nfs/dbraw/zinc/41/30/40/571413040.db2.gz MTFXVXUBNOYWNP-SIMZDOAPSA-N 1 1 522.736 8.360 40 0 KKABMO c1ccc(CC[N@H+]2[C@@H](c3ccccc3)C[C@@H](NCc3ccccc3)[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000106586652 571413041 /nfs/dbraw/zinc/41/30/41/571413041.db2.gz MTFXVXUBNOYWNP-SIMZDOAPSA-N 1 1 522.736 8.360 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(Cl)c2)cc1 ZINC000107806403 571421306 /nfs/dbraw/zinc/42/13/06/571421306.db2.gz CSTLJODTIKZBIY-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000109072236 571428251 /nfs/dbraw/zinc/42/82/51/571428251.db2.gz QVLYVTAGDYVEAL-UHFFFAOYSA-N 1 1 594.564 6.123 40 0 KKABMO C[C@H]1[C@H]2CC[C@@H](C)C[N@H+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(COC(=O)c3ccccc3)[C@@H]12 ZINC000118936290 571447965 /nfs/dbraw/zinc/44/79/65/571447965.db2.gz YAMLGKVIAKRQOH-ROPJWGLZSA-N 1 1 517.754 6.492 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000140044588 571454645 /nfs/dbraw/zinc/45/46/45/571454645.db2.gz XBRIYJKWSFMATP-UHFFFAOYSA-N 1 1 585.129 6.468 40 0 KKABMO COc1ccc2c(c1)[C@@]1(C[C@@H]1c1ccc3c(C=Cc4ccc(C[N@@H+]5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2 ZINC000144995334 571456460 /nfs/dbraw/zinc/45/64/60/571456460.db2.gz DADASRPKWOGKCU-HTXBYUSESA-N 1 1 534.660 5.729 40 0 KKABMO CCCCCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCC(C)CC2)cc1 ZINC000150388804 571471027 /nfs/dbraw/zinc/47/10/27/571471027.db2.gz AHUNUSDQKMNVHP-UHFFFAOYSA-N 1 1 679.776 9.940 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(C)cc1 ZINC000224127090 571481621 /nfs/dbraw/zinc/48/16/21/571481621.db2.gz QTCNHILMODTULS-UHFFFAOYSA-N 1 1 506.646 6.130 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(Cl)cc1 ZINC000224161668 571488616 /nfs/dbraw/zinc/48/86/16/571488616.db2.gz AQFPMAYFSKINGF-UHFFFAOYSA-N 1 1 527.064 6.475 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc2ccccc2c1 ZINC000224317095 571520393 /nfs/dbraw/zinc/52/03/93/571520393.db2.gz ZMTCFWYYCGLJKF-UHFFFAOYSA-N 1 1 542.679 6.975 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 ZINC000224525166 571566479 /nfs/dbraw/zinc/56/64/79/571566479.db2.gz YUQZQBVWZAEYQD-UHFFFAOYSA-N 1 1 562.754 7.509 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000224551957 571572905 /nfs/dbraw/zinc/57/29/05/571572905.db2.gz PCIYRVNMYHCBTN-UHFFFAOYSA-N 1 1 604.172 5.806 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 ZINC000224558279 571574054 /nfs/dbraw/zinc/57/40/54/571574054.db2.gz HANGEFGOWBZPQI-UHFFFAOYSA-N 1 1 582.744 7.879 40 0 KKABMO C[C@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)C1 ZINC000225556855 571918810 /nfs/dbraw/zinc/91/88/10/571918810.db2.gz KQODMRVRVHRJIF-NRFANRHFSA-N 1 1 503.514 7.335 40 0 KKABMO C[C@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 ZINC000225556942 571919225 /nfs/dbraw/zinc/91/92/25/571919225.db2.gz HUPOJHOCJHWBDB-NRFANRHFSA-N 1 1 503.514 7.477 40 0 KKABMO CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)c2)cc1 ZINC000225583833 571942802 /nfs/dbraw/zinc/94/28/02/571942802.db2.gz IFJJQRBLDWPTEO-UHFFFAOYSA-N 1 1 522.064 6.880 40 0 KKABMO O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 ZINC000225844473 572075911 /nfs/dbraw/zinc/07/59/11/572075911.db2.gz OCSVJOLHMJWXJL-UHFFFAOYSA-N 1 1 541.460 5.135 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)C2CCCCC2)cc1 ZINC000226000771 572099726 /nfs/dbraw/zinc/09/97/26/572099726.db2.gz GIHBQHNVYQDXOC-UHFFFAOYSA-N 1 1 529.106 5.138 40 0 KKABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226003620 572101125 /nfs/dbraw/zinc/10/11/25/572101125.db2.gz YSEDLYDZDBVPFR-UHFFFAOYSA-N 1 1 571.530 5.393 40 0 KKABMO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226005131 572101539 /nfs/dbraw/zinc/10/15/39/572101539.db2.gz CGKOXJXYZANAPH-UHFFFAOYSA-N 1 1 587.927 5.070 40 0 KKABMO O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226023321 572107053 /nfs/dbraw/zinc/10/70/53/572107053.db2.gz QJWZJDICMIPQPQ-UHFFFAOYSA-N 1 1 626.393 6.658 40 0 KKABMO O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408527774 572161499 /nfs/dbraw/zinc/16/14/99/572161499.db2.gz FMUDACYNNWZYOL-XMMPIXPASA-N 1 1 572.558 5.328 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000408544938 572216855 /nfs/dbraw/zinc/21/68/55/572216855.db2.gz JFSHYZVZJCAVEA-UHFFFAOYSA-N 1 1 555.700 5.327 40 0 KKABMO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2C)c1 ZINC000408549101 572230778 /nfs/dbraw/zinc/23/07/78/572230778.db2.gz WXTAVJSWUXFVQH-UHFFFAOYSA-N 1 1 553.728 5.960 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)ccc2Cl)cc1 ZINC000408549327 572231342 /nfs/dbraw/zinc/23/13/42/572231342.db2.gz XKTICJBZSSJJHK-UHFFFAOYSA-N 1 1 608.591 6.431 40 0 KKABMO O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000408573021 572258514 /nfs/dbraw/zinc/25/85/14/572258514.db2.gz LCCPPTQTCDWSGI-BMRADRMJSA-N 1 1 540.664 5.934 40 0 KKABMO Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408587560 572266601 /nfs/dbraw/zinc/26/66/01/572266601.db2.gz FAQISRBTTUWQMP-UHFFFAOYSA-N 1 1 581.738 5.059 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000408597040 572271438 /nfs/dbraw/zinc/27/14/38/572271438.db2.gz VWAPTYHXSLTXEW-UHFFFAOYSA-N 1 1 638.617 6.440 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1Cl ZINC000408608818 572275624 /nfs/dbraw/zinc/27/56/24/572275624.db2.gz SKXRTRJDXRXVJA-UHFFFAOYSA-N 1 1 590.145 5.762 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257210472 572307280 /nfs/dbraw/zinc/30/72/80/572307280.db2.gz BUTSVGQQEHJZFC-HKBQPEDESA-N 1 1 551.131 5.787 40 0 KKABMO CC1(C)Oc2ccc(-c3ccccc3)cc2[C@@H]2O[C@H](CC(=O)N(CCC[NH+]3CCOCC3)Cc3ccc(Cl)cc3)CC[C@H]21 ZINC000257241849 572310353 /nfs/dbraw/zinc/31/03/53/572310353.db2.gz HZWYMXJFICTDMU-JKMYNKRXSA-N 1 1 603.203 7.156 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c2ccccc21 ZINC000257263208 572312345 /nfs/dbraw/zinc/31/23/45/572312345.db2.gz LOXDDXOPBOTVLG-DHUJRADRSA-N 1 1 572.193 7.723 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cn(C)c4ccccc34)C2)ccc1Cl ZINC000257266005 572312603 /nfs/dbraw/zinc/31/26/03/572312603.db2.gz MBFAYPWGWSMELE-GDLZYMKVSA-N 1 1 510.078 5.050 40 0 KKABMO CCc1cccc2c(C[N@H+]3CCC[C@](COc4ccc(Cl)c(C)c4)(CC(=O)N4CCOCC4)C3)cn(C)c21 ZINC000257285440 572314519 /nfs/dbraw/zinc/31/45/19/572314519.db2.gz PHCBTNDUZCDGIO-HKBQPEDESA-N 1 1 538.132 5.613 40 0 KKABMO CCc1cccc2c(C[N@H+]3CCC[C@](COc4ccc(Cl)c(C)c4)(CC(=O)N(C)Cc4ccccc4)C3)cn(C)c21 ZINC000257301255 572315908 /nfs/dbraw/zinc/31/59/08/572315908.db2.gz RXRJYZIBNGOWSZ-DHUJRADRSA-N 1 1 572.193 7.412 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cccc(OC(F)(F)F)c3)C2)ccc1Cl ZINC000257311161 572317011 /nfs/dbraw/zinc/31/70/11/572317011.db2.gz UIFVIRFGBXIMRY-PMERELPUSA-N 1 1 575.071 7.257 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cccc4[nH]ccc43)C2)ccc1Cl ZINC000257322571 572318158 /nfs/dbraw/zinc/31/81/58/572318158.db2.gz WGNGVBOIPSTKJS-YTTGMZPUSA-N 1 1 530.112 6.840 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257326441 572318453 /nfs/dbraw/zinc/31/84/53/572318453.db2.gz WXFSRJRQAPQAOD-JGCGQSQUSA-N 1 1 549.159 6.670 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000257334664 572319262 /nfs/dbraw/zinc/31/92/62/572319262.db2.gz YGWPPDJUXHRZLH-VSGBNLITSA-N 1 1 538.475 5.901 40 0 KKABMO Cc1cnn(C)c1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257334598 572319272 /nfs/dbraw/zinc/31/92/72/572319272.db2.gz YGQAUGUOOZJWPM-LJAQVGFWSA-N 1 1 509.094 5.400 40 0 KKABMO C=C1[NH+]=C(SCc2cccc3ccccc32)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991812 1070358880 /nfs/dbraw/zinc/35/88/80/1070358880.db2.gz QZWMYTBCPBZMMK-RUZDIDTESA-N 1 1 506.624 5.636 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](CC)CC2)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C ZINC000409257828 1070678360 /nfs/dbraw/zinc/67/83/60/1070678360.db2.gz VJFKDRXTTZABRR-UHFFFAOYSA-N 1 1 548.547 5.104 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000409265123 1070688349 /nfs/dbraw/zinc/68/83/49/1070688349.db2.gz NVHAEERMDQMJJB-UHFFFAOYSA-N 1 1 524.086 5.250 40 0 KKABMO Cc1ccc(COc2c(Br)cc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)cc1 ZINC000409367924 1070891295 /nfs/dbraw/zinc/89/12/95/1070891295.db2.gz OCFAESOGGQDOGT-UHFFFAOYSA-N 1 1 574.382 6.592 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccc(Br)cc1 ZINC000409368975 1070892443 /nfs/dbraw/zinc/89/24/43/1070892443.db2.gz VRJWRUDFSZZSGK-UHFFFAOYSA-N 1 1 590.381 6.293 40 0 KKABMO CCC1=C[C@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@@]1(C2)c2cc3c(cc2OC2OC1O2)N(C)[C@H]1[C@@]32CC[N@H+]3CC=C[C@@](CC)([C@@H]32)[C@H](CC(C)=O)[C@@]1(O)C(=O)OC ZINC000584577226 1070977769 /nfs/dbraw/zinc/97/77/69/1070977769.db2.gz ICAVKYWRQXJTQY-DERRHAGRSA-N 1 1 760.932 5.285 40 0 KKABMO CCC1=C[C@H]2CN(C1)Cc1c3ccccc3[nH]c1[C@@]1(C2)c2cc3c(cc2OC2OC1O2)N(C)[C@H]1[C@@]32CC[N@@H+]3CC=C[C@@](CC)([C@@H]32)[C@H](CC(C)=O)[C@@]1(O)C(=O)OC ZINC000584577226 1070977784 /nfs/dbraw/zinc/97/77/84/1070977784.db2.gz ICAVKYWRQXJTQY-DERRHAGRSA-N 1 1 760.932 5.285 40 0 KKABMO CCC1=C[C@H]2CN(C1)Cc1c3ccccc3[nH]c1[C@@]1(C2)c2cc3c(cc2OC2OC1O2)N(C)[C@H]1[C@@]32CC[N@H+]3CC=C[C@@](CC)([C@@H]32)[C@H](CC(C)=O)[C@@]1(O)C(=O)OC ZINC000584577226 1070977799 /nfs/dbraw/zinc/97/77/99/1070977799.db2.gz ICAVKYWRQXJTQY-DERRHAGRSA-N 1 1 760.932 5.285 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1cccn1 ZINC000585270666 1071018194 /nfs/dbraw/zinc/01/81/94/1071018194.db2.gz HWUVWHCMZKOYTH-AREMUKBSSA-N 1 1 520.457 5.074 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCCn1ccnc1 ZINC000585270114 1071020640 /nfs/dbraw/zinc/02/06/40/1071020640.db2.gz BXPSFOUPCHSBBR-MUUNZHRXSA-N 1 1 514.066 5.119 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1C ZINC000585270103 1071020746 /nfs/dbraw/zinc/02/07/46/1071020746.db2.gz BUTFBEFNHAGAKS-MHZLTWQESA-N 1 1 534.484 5.382 40 0 KKABMO CO[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCCn3c4ccccc4n(C)c3=O)cc2)CC1 ZINC000585274719 1071030537 /nfs/dbraw/zinc/03/05/37/1071030537.db2.gz YVXUJRJLBNMCTR-WJOKGBTCSA-N 1 1 533.644 5.008 40 0 KKABMO CO[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCCn3c4ccccc4n(C)c3=O)cc2)CC1 ZINC000585274715 1071030769 /nfs/dbraw/zinc/03/07/69/1071030769.db2.gz YVXUJRJLBNMCTR-HKBQPEDESA-N 1 1 533.644 5.008 40 0 KKABMO CCc1nccn1CCOc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OC ZINC000585271901 1071026722 /nfs/dbraw/zinc/02/67/22/1071026722.db2.gz PXDVZIXZKSPNMI-GDLZYMKVSA-N 1 1 528.093 5.209 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1ccnc1C ZINC000585272631 1071027618 /nfs/dbraw/zinc/02/76/18/1071027618.db2.gz UXLSKXHMUDFSAA-MUUNZHRXSA-N 1 1 548.511 5.772 40 0 KKABMO Cc1nccn1CCOc1cccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585273450 1071034312 /nfs/dbraw/zinc/03/43/12/1071034312.db2.gz RKYROOTXNXFNTL-SANMLTNESA-N 1 1 504.458 5.373 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCN1CCCCCC1=O ZINC000585280745 1071035877 /nfs/dbraw/zinc/03/58/77/1071035877.db2.gz SATQSOCIMXNWGM-SSEXGKCCSA-N 1 1 579.565 5.970 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCN1CCCC1=O ZINC000585281727 1071037185 /nfs/dbraw/zinc/03/71/85/1071037185.db2.gz QIRHLRBNSOTZPD-MUUNZHRXSA-N 1 1 551.511 5.189 40 0 KKABMO Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)cc(C)c1Cl ZINC000585279659 1071037668 /nfs/dbraw/zinc/03/76/68/1071037668.db2.gz FKNNRVHCKKDXHG-LJAQVGFWSA-N 1 1 512.094 5.762 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCN1CCCC1=O ZINC000585281728 1071037717 /nfs/dbraw/zinc/03/77/17/1071037717.db2.gz QIRHLRBNSOTZPD-NDEPHWFRSA-N 1 1 551.511 5.189 40 0 KKABMO CC[N@@H+]1CCCC[C@@H]1CCOc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000585293284 1071043434 /nfs/dbraw/zinc/04/34/34/1071043434.db2.gz DUNVVTLBUSCICP-GDLZYMKVSA-N 1 1 604.195 6.240 40 0 KKABMO CC[N@H+]1CCCC[C@@H]1CCOc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000585293284 1071043441 /nfs/dbraw/zinc/04/34/41/1071043441.db2.gz DUNVVTLBUSCICP-GDLZYMKVSA-N 1 1 604.195 6.240 40 0 KKABMO O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408925310 1071077924 /nfs/dbraw/zinc/07/79/24/1071077924.db2.gz MDYGRHUFTSUSDO-UHFFFAOYSA-N 1 1 528.549 5.974 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)CC1 ZINC000408924243 1071083900 /nfs/dbraw/zinc/08/39/00/1071083900.db2.gz FBOOPFMCGJZEMS-UHFFFAOYSA-N 1 1 624.685 6.089 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)CC1 ZINC000408927474 1071197822 /nfs/dbraw/zinc/19/78/22/1071197822.db2.gz VUBLCJRLNGMLGN-UHFFFAOYSA-N 1 1 635.584 5.833 40 0 KKABMO Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC(C)C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370305 1071307171 /nfs/dbraw/zinc/30/71/71/1071307171.db2.gz YUSWANZJNLVLKL-CYPQMOBWSA-N 1 1 568.673 6.764 40 0 KKABMO Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(OC(C)C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370305 1071307185 /nfs/dbraw/zinc/30/71/85/1071307185.db2.gz YUSWANZJNLVLKL-CYPQMOBWSA-N 1 1 568.673 6.764 40 0 KKABMO Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(OC(C)C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370305 1071307195 /nfs/dbraw/zinc/30/71/95/1071307195.db2.gz YUSWANZJNLVLKL-CYPQMOBWSA-N 1 1 568.673 6.764 40 0 KKABMO CC(=O)Oc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1 ZINC000102370228 1071307382 /nfs/dbraw/zinc/30/73/82/1071307382.db2.gz LIMKTMNBTIRLMK-HDHDNLQWSA-N 1 1 612.682 6.381 40 0 KKABMO CC(C)Oc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370283 1071307447 /nfs/dbraw/zinc/30/74/47/1071307447.db2.gz JZSUNOCFUSEVEY-GGVMLGSCSA-N 1 1 560.675 6.517 40 0 KKABMO O=C(Nc1ccc(Cl)cc1)[C@H]1C(=C(O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 ZINC000150510309 1071327877 /nfs/dbraw/zinc/32/78/77/1071327877.db2.gz PNUXIBNCEKCHLP-CRGGLILNSA-N 1 1 624.922 6.840 40 0 KKABMO O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714555 1071475392 /nfs/dbraw/zinc/47/53/92/1071475392.db2.gz DLCOTHHXBXPINF-PMERELPUSA-N 1 1 588.129 5.230 40 0 KKABMO Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3C[C@H]2C)cc1 ZINC000408711022 1071503867 /nfs/dbraw/zinc/50/38/67/1071503867.db2.gz NAYRZQILHOYYJI-AREMUKBSSA-N 1 1 565.739 5.682 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1cccc(C)c1 ZINC000408711096 1071505078 /nfs/dbraw/zinc/50/50/78/1071505078.db2.gz ZFSTVVBLVDXFFA-UHFFFAOYSA-N 1 1 583.754 5.441 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409055672 1071926625 /nfs/dbraw/zinc/92/66/25/1071926625.db2.gz PCPCPJSSUBHFDN-UHFFFAOYSA-N 1 1 566.938 5.182 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000409370712 1072652859 /nfs/dbraw/zinc/65/28/59/1072652859.db2.gz AMYHJAUNWGIIBV-UHFFFAOYSA-N 1 1 580.375 6.837 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000409368457 1072664269 /nfs/dbraw/zinc/66/42/69/1072664269.db2.gz WXHVIEOGQLNHER-UHFFFAOYSA-N 1 1 529.475 5.669 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000409367635 1072669996 /nfs/dbraw/zinc/66/99/96/1072669996.db2.gz BXTNEPSGRRJAOO-UHFFFAOYSA-N 1 1 515.506 6.464 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1)Nc1cc(Cl)cc(Cl)c1 ZINC000409250642 1073133958 /nfs/dbraw/zinc/13/39/58/1073133958.db2.gz MHESSIFOLNYKKN-UHFFFAOYSA-N 1 1 514.478 5.504 40 0 KKABMO CCOc1cc(C[N@H+]2CC[C@H]3CC(=O)N(CC4CCC(F)(F)CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)ccc1O ZINC001534613794 1073173206 /nfs/dbraw/zinc/17/32/06/1073173206.db2.gz YLYMTRXIRPJORK-ZEZDXWPOSA-N 1 1 580.757 5.471 40 0 KKABMO CCC1=C[C@H]2CC(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC001560411805 1073196634 /nfs/dbraw/zinc/19/66/34/1073196634.db2.gz AUJRHPJZPBMULP-CWKXOIMDSA-N 1 1 790.978 6.239 40 0 KKABMO CCc1ccc(NC(=O)COc2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Cl)cc1 ZINC000409265557 1073206437 /nfs/dbraw/zinc/20/64/37/1073206437.db2.gz VORMXYYNTSMVJT-UHFFFAOYSA-N 1 1 508.087 5.413 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000409272484 1073255686 /nfs/dbraw/zinc/25/56/86/1073255686.db2.gz ZDJWMCLAUPPIBK-UHFFFAOYSA-N 1 1 524.086 5.250 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374787 551654914 /nfs/dbraw/zinc/65/49/14/551654914.db2.gz HNVBAKZKCDHRNE-HHHXNRCGSA-N 1 1 500.647 5.052 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375030 551655945 /nfs/dbraw/zinc/65/59/45/551655945.db2.gz PXZMTORZUJTZLB-RUZDIDTESA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375030 551655947 /nfs/dbraw/zinc/65/59/47/551655947.db2.gz PXZMTORZUJTZLB-RUZDIDTESA-N 1 1 532.689 5.100 40 0 KKABMO CC[N@H+]1CC[C@@](O)(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C1 ZINC000005823028 552510375 /nfs/dbraw/zinc/51/03/75/552510375.db2.gz TWCUJNADBYEKEV-XDFJSJKPSA-N 1 1 562.493 7.990 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006197008 552569281 /nfs/dbraw/zinc/56/92/81/552569281.db2.gz LAAMASSPSGGGFW-HHHXNRCGSA-N 1 1 530.648 5.236 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006197008 552569283 /nfs/dbraw/zinc/56/92/83/552569283.db2.gz LAAMASSPSGGGFW-HHHXNRCGSA-N 1 1 530.648 5.236 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)ccc1OCc1ccccc1 ZINC000009933455 553317131 /nfs/dbraw/zinc/31/71/31/553317131.db2.gz BOBJCZAECZTXTK-PMERELPUSA-N 1 1 512.694 5.968 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 ZINC000013063705 553443650 /nfs/dbraw/zinc/44/36/50/553443650.db2.gz AWRUFTNWUDGNKJ-MUUNZHRXSA-N 1 1 514.674 5.420 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065150 553444509 /nfs/dbraw/zinc/44/45/09/553444509.db2.gz PKIUGQBEEUVEHE-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065150 553444512 /nfs/dbraw/zinc/44/45/12/553444512.db2.gz PKIUGQBEEUVEHE-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065081 553444661 /nfs/dbraw/zinc/44/46/61/553444661.db2.gz YZAUBFJXFUWSIZ-MHZLTWQESA-N 1 1 514.674 5.474 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495827 553462751 /nfs/dbraw/zinc/46/27/51/553462751.db2.gz DHSJUIJQGBUZAQ-NDEPHWFRSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495827 553462753 /nfs/dbraw/zinc/46/27/53/553462753.db2.gz DHSJUIJQGBUZAQ-NDEPHWFRSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495842 553462779 /nfs/dbraw/zinc/46/27/79/553462779.db2.gz XPYSXRYVMQYYKB-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495842 553462780 /nfs/dbraw/zinc/46/27/80/553462780.db2.gz XPYSXRYVMQYYKB-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495878 553463127 /nfs/dbraw/zinc/46/31/27/553463127.db2.gz JTQVJUTYQRAELY-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495878 553463129 /nfs/dbraw/zinc/46/31/29/553463129.db2.gz JTQVJUTYQRAELY-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CCC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499425 553465720 /nfs/dbraw/zinc/46/57/20/553465720.db2.gz YAZVBPWLNYFACA-AREMUKBSSA-N 1 1 530.673 5.061 40 0 KKABMO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013678201 553483275 /nfs/dbraw/zinc/48/32/75/553483275.db2.gz IEITUHCYEKZRGF-UHFFFAOYSA-N 1 1 525.674 5.343 40 0 KKABMO O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013953536 553497337 /nfs/dbraw/zinc/49/73/37/553497337.db2.gz YLWNFJSKTQDJNB-UHFFFAOYSA-N 1 1 518.060 7.103 40 0 KKABMO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Br ZINC000014291042 553511590 /nfs/dbraw/zinc/51/15/90/553511590.db2.gz LJUQZJASONLAAP-UHFFFAOYSA-N 1 1 514.851 5.686 40 0 KKABMO COc1ccc(Br)cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000014291046 553511637 /nfs/dbraw/zinc/51/16/37/553511637.db2.gz IVRINZMQAMKCQL-UHFFFAOYSA-N 1 1 514.851 5.686 40 0 KKABMO CCc1cc([C@H](c2cccc(F)c2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218740 553614359 /nfs/dbraw/zinc/61/43/59/553614359.db2.gz HBSWPPJKZNNVNK-LJAQVGFWSA-N 1 1 513.682 6.609 40 0 KKABMO CCc1cc([C@@H](c2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000020218722 553614399 /nfs/dbraw/zinc/61/43/99/553614399.db2.gz CURUACFNZRQLFX-GDLZYMKVSA-N 1 1 513.682 6.609 40 0 KKABMO O=C1Nc2cc(Cl)c(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc2[C@H]1c1nsc2ccccc21 ZINC000072130255 553641195 /nfs/dbraw/zinc/64/11/95/553641195.db2.gz WMWHMDQKVMOIAL-VWLOTQADSA-N 1 1 546.121 6.008 40 0 in-vitro KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000020109378 553692760 /nfs/dbraw/zinc/69/27/60/553692760.db2.gz GWUOSTLCABNSJV-SSEXGKCCSA-N 1 1 520.681 5.516 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000020109378 553692764 /nfs/dbraw/zinc/69/27/64/553692764.db2.gz GWUOSTLCABNSJV-SSEXGKCCSA-N 1 1 520.681 5.516 40 0 KKABMO CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000095547998 553703648 /nfs/dbraw/zinc/70/36/48/553703648.db2.gz DUEWLUKXNJMYIL-CPWXYFGBSA-N 1 1 766.980 7.800 40 0 KKABMO COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[N@H+]1C)Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3 ZINC000028538573 553842786 /nfs/dbraw/zinc/84/27/86/553842786.db2.gz DQIJJKSVYLLDQW-NSOVKSMOSA-N 1 1 576.693 6.831 40 0 biogenic,in-vitro KKABMO COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[N@@H+]1C)Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3 ZINC000028538573 553842788 /nfs/dbraw/zinc/84/27/88/553842788.db2.gz DQIJJKSVYLLDQW-NSOVKSMOSA-N 1 1 576.693 6.831 40 0 biogenic,in-vitro KKABMO COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc(OC)c4OC)cc1C[C@@H]3CN(C)C2 ZINC000033354438 553929727 /nfs/dbraw/zinc/92/97/27/553929727.db2.gz GBCVQFRXHFMNCA-IRPSRAIASA-N 1 1 682.814 6.760 40 0 KKABMO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000035361459 554044240 /nfs/dbraw/zinc/04/42/40/554044240.db2.gz HFVXXBWONQVENR-VCRKNYCKSA-N 1 1 535.725 5.852 40 0 KKABMO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000035361459 554044243 /nfs/dbraw/zinc/04/42/43/554044243.db2.gz HFVXXBWONQVENR-VCRKNYCKSA-N 1 1 535.725 5.852 40 0 KKABMO COc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)CC1 ZINC000036628194 554228097 /nfs/dbraw/zinc/22/80/97/554228097.db2.gz MQKGGZBCJOHNLM-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3C)CC2)cc1 ZINC000036628226 554228101 /nfs/dbraw/zinc/22/81/01/554228101.db2.gz DFUWRHXAOTYFIV-UHFFFAOYSA-N 1 1 517.633 5.432 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3F)CC2)cc1 ZINC000036628231 554228172 /nfs/dbraw/zinc/22/81/72/554228172.db2.gz OBCCQUNJFBEIAN-UHFFFAOYSA-N 1 1 521.596 5.263 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1 ZINC000036628371 554228960 /nfs/dbraw/zinc/22/89/60/554228960.db2.gz TXGFOHMCRYZMGZ-SAPNQHFASA-N 1 1 529.644 5.767 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000036628492 554229224 /nfs/dbraw/zinc/22/92/24/554229224.db2.gz HXDQEAIJONRGJR-UHFFFAOYSA-N 1 1 507.569 5.198 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(C)cc3)CC2)c1 ZINC000036628483 554229244 /nfs/dbraw/zinc/22/92/44/554229244.db2.gz OQVPRXFZQKAWQZ-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2c(Cl)cccc2Cl)cc1 ZINC000100274487 554271036 /nfs/dbraw/zinc/27/10/36/554271036.db2.gz ZXCJTPSZNUDIRW-UHFFFAOYSA-N 1 1 622.618 6.427 40 0 KKABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)cc2)C1 ZINC000038754980 554276300 /nfs/dbraw/zinc/27/63/00/554276300.db2.gz VYZAEODIDVYFKT-QFIPXVFZSA-N 1 1 513.663 6.125 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4c(F)cccc4Cl)CC3)cc2)cc1 ZINC000039767534 554280634 /nfs/dbraw/zinc/28/06/34/554280634.db2.gz GUNIBQBJBZMFPB-UHFFFAOYSA-N 1 1 516.038 5.439 40 0 KKABMO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000054281428 554349054 /nfs/dbraw/zinc/34/90/54/554349054.db2.gz KGCSUWKTCMBMHR-GDLZYMKVSA-N 1 1 511.691 6.537 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000100376622 554360353 /nfs/dbraw/zinc/36/03/53/554360353.db2.gz ADTNDIBCXVSSGV-SSEXGKCCSA-N 1 1 536.680 5.352 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000100376622 554360355 /nfs/dbraw/zinc/36/03/55/554360355.db2.gz ADTNDIBCXVSSGV-SSEXGKCCSA-N 1 1 536.680 5.352 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000060060819 554500821 /nfs/dbraw/zinc/50/08/21/554500821.db2.gz SYPLTRPYYKKTAW-UHFFFAOYSA-N 1 1 585.129 6.468 40 0 KKABMO COc1ccccc1OCC[N@H+](Cc1ccccc1)C[C@@H](O)COc1cccc2[nH]c3c(c21)CCCC3 ZINC000065734787 554527350 /nfs/dbraw/zinc/52/73/50/554527350.db2.gz OKDXKHYNAUXFOB-XMMPIXPASA-N 1 1 500.639 5.376 40 0 in-vitro KKABMO Cc1nccn1C[C@@H]1CCc2c(c3cc(Cc4ccc5c(c4)c4c(n5C)CC[C@@H](Cn5cc[nH+]c5C)C4=O)ccc3n2C)C1=O ZINC000067665269 554533634 /nfs/dbraw/zinc/53/36/34/554533634.db2.gz JTVFJNKLNVONRS-SVBPBHIXSA-N 1 1 598.751 6.161 40 0 in-vitro KKABMO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 ZINC000101215370 554681203 /nfs/dbraw/zinc/68/12/03/554681203.db2.gz NJYDPEMXJKREQQ-UHFFFAOYSA-N 1 1 558.469 6.122 40 0 KKABMO CC(C)(C)c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 ZINC000101215657 554681390 /nfs/dbraw/zinc/68/13/90/554681390.db2.gz WUVAGRBSERIDQS-UHFFFAOYSA-N 1 1 533.651 6.487 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000101215566 554681503 /nfs/dbraw/zinc/68/15/03/554681503.db2.gz HQBSXRBQMMPUCT-UHFFFAOYSA-N 1 1 584.076 5.729 40 0 KKABMO O=C(/C=C/c1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215601 554681507 /nfs/dbraw/zinc/68/15/07/554681507.db2.gz OSUPJKBGBMZMEU-OVCLIPMQSA-N 1 1 538.026 6.242 40 0 KKABMO Cc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215530 554681519 /nfs/dbraw/zinc/68/15/19/554681519.db2.gz QGBMTCWLDPIIGB-UHFFFAOYSA-N 1 1 538.051 5.777 40 0 KKABMO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215546 554681523 /nfs/dbraw/zinc/68/15/23/554681523.db2.gz WGAYVMXOCKNVRV-UHFFFAOYSA-N 1 1 592.914 6.775 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1 ZINC000101215900 554682315 /nfs/dbraw/zinc/68/23/15/554682315.db2.gz FDXYPWBEQIKSTE-LICLKQGHSA-N 1 1 564.089 6.502 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1OC ZINC000101216101 554682692 /nfs/dbraw/zinc/68/26/92/554682692.db2.gz YMSMKVYYAGBNJM-FYWRMAATSA-N 1 1 580.088 6.120 40 0 KKABMO O=C(c1cccc2ccccc21)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216055 554682696 /nfs/dbraw/zinc/68/26/96/554682696.db2.gz HTDBXVDKDGKFHQ-UHFFFAOYSA-N 1 1 544.058 6.857 40 0 KKABMO O=C(c1cccc2ccccc21)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216282 554683172 /nfs/dbraw/zinc/68/31/72/554683172.db2.gz XKNTZXCSLKSOFO-UHFFFAOYSA-N 1 1 544.058 6.857 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(C)cc3)CC2)c1 ZINC000101216417 554683729 /nfs/dbraw/zinc/68/37/29/554683729.db2.gz YLQNVGZQAOXSLQ-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000101216614 554684182 /nfs/dbraw/zinc/68/41/82/554684182.db2.gz BUMBIHVLNBTBCN-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO Cc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769079 555056627 /nfs/dbraw/zinc/05/66/27/555056627.db2.gz HTVNOZMEKLYJJG-KSERSOJGSA-N 1 1 513.597 5.163 40 0 KKABMO CCc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000102773696 555062125 /nfs/dbraw/zinc/06/21/25/555062125.db2.gz QYQDPBFSISDNBS-GDTAYWNCSA-N 1 1 527.624 5.417 40 0 KKABMO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)C1 ZINC000102968956 555180959 /nfs/dbraw/zinc/18/09/59/555180959.db2.gz CMCLTKJWFAVHRT-IIVDEXLSSA-N 1 1 554.518 6.392 40 0 KKABMO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)C1 ZINC000102968956 555180962 /nfs/dbraw/zinc/18/09/62/555180962.db2.gz CMCLTKJWFAVHRT-IIVDEXLSSA-N 1 1 554.518 6.392 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308933 555357432 /nfs/dbraw/zinc/35/74/32/555357432.db2.gz JMKLVSPRGBSJDC-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308933 555357436 /nfs/dbraw/zinc/35/74/36/555357436.db2.gz JMKLVSPRGBSJDC-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308939 555357476 /nfs/dbraw/zinc/35/74/76/555357476.db2.gz SNYJBURTIYPEDF-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308939 555357479 /nfs/dbraw/zinc/35/74/79/555357479.db2.gz SNYJBURTIYPEDF-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO COc1cc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141701 571374727 /nfs/dbraw/zinc/37/47/27/571374727.db2.gz IPGGCZWBQGQORS-RRKUJKDYSA-N 1 1 566.654 5.426 40 0 KKABMO COc1cc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141697 571374742 /nfs/dbraw/zinc/37/47/42/571374742.db2.gz IPGGCZWBQGQORS-OVDCWBHGSA-N 1 1 566.654 5.426 40 0 KKABMO CCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000104183136 571376234 /nfs/dbraw/zinc/37/62/34/571376234.db2.gz BPZPTXWZAMZOPB-UHFFFAOYSA-N 1 1 615.821 5.936 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000104405572 571380642 /nfs/dbraw/zinc/38/06/42/571380642.db2.gz LKZUDMONEFBIRM-UHFFFAOYSA-N 1 1 569.727 5.114 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000222706594 571387113 /nfs/dbraw/zinc/38/71/13/571387113.db2.gz WMKOTITUSSZGBZ-UHFFFAOYSA-N 1 1 569.083 5.085 40 0 KKABMO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Br ZINC000105318121 571400520 /nfs/dbraw/zinc/40/05/20/571400520.db2.gz BJJPIEJOOIMPSM-UHFFFAOYSA-N 1 1 573.944 5.560 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc(Cl)ccc1Cl ZINC000105318074 571400539 /nfs/dbraw/zinc/40/05/39/571400539.db2.gz YCCPDETXZZROMZ-UHFFFAOYSA-N 1 1 533.912 6.096 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000105318175 571400643 /nfs/dbraw/zinc/40/06/43/571400643.db2.gz KQMBPHHZAVWSEK-UHFFFAOYSA-N 1 1 541.120 6.456 40 0 KKABMO O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105318221 571400647 /nfs/dbraw/zinc/40/06/47/571400647.db2.gz URKWTGXSKKLHAM-SDNWHVSQSA-N 1 1 626.009 7.755 40 0 KKABMO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Br ZINC000105318275 571400685 /nfs/dbraw/zinc/40/06/85/571400685.db2.gz JGQMUNBLAGJJGV-UHFFFAOYSA-N 1 1 557.489 5.046 40 0 KKABMO Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CC[NH+](Cc5ccccc5Cl)CC4)cc3)o2)cc1Cl ZINC000105318201 571400692 /nfs/dbraw/zinc/40/06/92/571400692.db2.gz HXMLVQVAECKUTH-UHFFFAOYSA-N 1 1 579.553 7.011 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000105318184 571400724 /nfs/dbraw/zinc/40/07/24/571400724.db2.gz PJHQXTVFAOVCKM-UHFFFAOYSA-N 1 1 565.526 6.702 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc(OCc2ccccc2)c1 ZINC000105318333 571400785 /nfs/dbraw/zinc/40/07/85/571400785.db2.gz PUKITFKFXWSOQG-UHFFFAOYSA-N 1 1 554.691 5.854 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1 ZINC000105318891 571401198 /nfs/dbraw/zinc/40/11/98/571401198.db2.gz SSXFWLAMBBTAKP-VMPITWQZSA-N 1 1 563.938 6.575 40 0 KKABMO COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105322666 571403077 /nfs/dbraw/zinc/40/30/77/571403077.db2.gz IYEQXPIYKJBNKB-AWNIVKPZSA-N 1 1 540.889 6.085 40 0 KKABMO C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1)c1ccccc1 ZINC000222860126 571406657 /nfs/dbraw/zinc/40/66/57/571406657.db2.gz NAYJEQBZVJASBF-HXUWFJFHSA-N 1 1 537.085 5.089 40 0 KKABMO O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222896567 571410995 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571553638 /nfs/dbraw/zinc/55/36/38/571553638.db2.gz KFTZPLGXRBHHAO-UHFFFAOYSA-N 1 1 520.673 6.520 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(OC)cc1 ZINC000224602295 571584369 /nfs/dbraw/zinc/58/43/69/571584369.db2.gz IXXNCQIIFDZHDM-UHFFFAOYSA-N 1 1 536.672 6.220 40 0 KKABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)C1 ZINC000215904547 571587186 /nfs/dbraw/zinc/58/71/86/571587186.db2.gz DWJZQPLUHKADRJ-LJQANCHMSA-N 1 1 542.499 5.734 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2Cl)cc1 ZINC000215937106 571588595 /nfs/dbraw/zinc/58/85/95/571588595.db2.gz SKKBJUHDLOURGE-UHFFFAOYSA-N 1 1 560.119 5.997 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2Cl)c(C)c1 ZINC000224774150 571615838 /nfs/dbraw/zinc/61/58/38/571615838.db2.gz NQLZXMVRWDUNOG-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2Cl)c(C)c1 ZINC000224822935 571620529 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572081499 /nfs/dbraw/zinc/08/14/99/572081499.db2.gz RFLMTZMUAGVJKL-AMGIVPHBSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000225907270 572081502 /nfs/dbraw/zinc/08/15/02/572081502.db2.gz RFLMTZMUAGVJKL-AMGIVPHBSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226016390 572105084 /nfs/dbraw/zinc/10/50/84/572105084.db2.gz NUZABAYPGDTSJP-UHFFFAOYSA-N 1 1 577.921 5.614 40 0 KKABMO Cc1ccc(CN(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000226018155 572105579 /nfs/dbraw/zinc/10/55/79/572105579.db2.gz AWZSCQVFERLJTO-UHFFFAOYSA-N 1 1 557.503 5.269 40 0 KKABMO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226025426 572107886 /nfs/dbraw/zinc/10/78/86/572107886.db2.gz IHWBCEDRWFOLIB-UHFFFAOYSA-N 1 1 636.399 6.113 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226029235 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572223188 /nfs/dbraw/zinc/22/31/88/572223188.db2.gz DZYUPOXKHJBSKB-UHFFFAOYSA-N 1 1 553.728 5.960 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)[C@@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)N(C)CC3 ZINC000247343485 572241848 /nfs/dbraw/zinc/24/18/48/572241848.db2.gz SWLDQINDYHXMNR-SYBRLPANSA-N 1 1 624.734 6.634 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408586174 572266184 /nfs/dbraw/zinc/26/61/84/572266184.db2.gz AOKZUQODHAENQN-UHFFFAOYSA-N 1 1 594.108 5.593 40 0 KKABMO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408589878 572267462 /nfs/dbraw/zinc/26/74/62/572267462.db2.gz GHHSTUZISHZXEK-PMERELPUSA-N 1 1 574.146 5.163 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408607812 572275269 /nfs/dbraw/zinc/27/52/69/572275269.db2.gz QLYFKKZHBLYYJP-UHFFFAOYSA-N 1 1 576.118 5.453 40 0 KKABMO C[C@H](c1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2F)C[N@H+]3Cc2ccccc2)o1)N1CCOCC1 ZINC000257208706 572307103 /nfs/dbraw/zinc/30/71/03/572307103.db2.gz BNILAPYKDZKERR-ZTTVCKLPSA-N 1 1 535.635 5.081 40 0 KKABMO CCc1cccc2c(C[N@H+]3CCC[C@](COc4ccc(Cl)c(C)c4)(CC(=O)N4CCN(C)CC4)C3)cn(C)c21 ZINC000257216690 572307880 /nfs/dbraw/zinc/30/78/80/572307880.db2.gz CVRXBBZFTDILPO-YTTGMZPUSA-N 1 1 551.175 5.528 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2cc(Cl)cc(Cl)c2)C1 ZINC000257220444 572308426 /nfs/dbraw/zinc/30/84/26/572308426.db2.gz DKVYPRHWCYEVAP-JWQCQUIFSA-N 1 1 519.856 6.031 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2cc(Cl)cc(Cl)c2)C1 ZINC000257220444 572308427 /nfs/dbraw/zinc/30/84/27/572308427.db2.gz DKVYPRHWCYEVAP-JWQCQUIFSA-N 1 1 519.856 6.031 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1 ZINC000257222622 572308504 /nfs/dbraw/zinc/30/85/04/572308504.db2.gz DUBJSNZLCBGLNR-HKBQPEDESA-N 1 1 568.089 5.086 40 0 KKABMO Cc1ccccc1C[N@H+](CCCn1ccnc1)Cc1cc2c(cc1OCc1ccccc1)[C@H]1O[C@@H](C)CC[C@@H]1C(C)(C)O2 ZINC000257226682 572308888 /nfs/dbraw/zinc/30/88/88/572308888.db2.gz FLRBYMGPHLQKGB-HQHOLUTJSA-N 1 1 579.785 7.890 40 0 KKABMO C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CNc3cccc(C[NH+]4CCN(C)CC4)c3)cc1OC2(C)C ZINC000257235577 572309674 /nfs/dbraw/zinc/30/96/74/572309674.db2.gz GYKZCERZYZPLCG-ZUBRQOJCSA-N 1 1 555.763 6.652 40 0 KKABMO CC(C)=CCOc1cc2c(cc1C[N@H+](CCCn1ccnc1)Cc1ccccc1Cl)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 ZINC000257238878 572310152 /nfs/dbraw/zinc/31/01/52/572310152.db2.gz HMXUKCYAAFBRPH-YOPOIKKUSA-N 1 1 578.197 8.001 40 0 KKABMO CC(C)=CCOc1cc2c(cc1C[N@@H+](CCCn1ccnc1)Cc1ccccc1Cl)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 ZINC000257238878 572310153 /nfs/dbraw/zinc/31/01/53/572310153.db2.gz HMXUKCYAAFBRPH-YOPOIKKUSA-N 1 1 578.197 8.001 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257254599 572311409 /nfs/dbraw/zinc/31/14/09/572311409.db2.gz KDVLEDFXYVBEJE-UUWRZZSWSA-N 1 1 571.165 6.603 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)CC1 ZINC000257260519 572312013 /nfs/dbraw/zinc/31/20/13/572312013.db2.gz LDFKQVYHICYCRZ-SANMLTNESA-N 1 1 538.903 5.112 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 ZINC000257275717 572313324 /nfs/dbraw/zinc/31/33/24/572313324.db2.gz NQPXFVMCBFWURO-SSEXGKCCSA-N 1 1 523.121 5.965 40 0 KKABMO C[NH+]1CCN(Cc2ccc(-c3cn(C(=O)OC(C)(C)C)nc3[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2)CC1 ZINC000257274962 572313389 /nfs/dbraw/zinc/31/33/89/572313389.db2.gz NNKNZUCLWGKTJA-DEOSSOPVSA-N 1 1 539.721 5.195 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)ccc1Cl ZINC000257313941 572317159 /nfs/dbraw/zinc/31/71/59/572317159.db2.gz UUTCYRVVHAOKAU-MHZLTWQESA-N 1 1 538.054 5.493 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257315689 572317418 /nfs/dbraw/zinc/31/74/18/572317418.db2.gz VCLAGLPBAVDHQN-GDLZYMKVSA-N 1 1 510.053 5.892 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257315689 572317419 /nfs/dbraw/zinc/31/74/19/572317419.db2.gz VCLAGLPBAVDHQN-GDLZYMKVSA-N 1 1 510.053 5.892 40 0 KKABMO CCCc1ccc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)o1 ZINC000257318667 572317676 /nfs/dbraw/zinc/31/76/76/572317676.db2.gz VOYGMGZHZFWQRK-MUUNZHRXSA-N 1 1 502.099 5.019 40 0 KKABMO CCc1nc(C)c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)[nH]1 ZINC000257325911 572318287 /nfs/dbraw/zinc/31/82/87/572318287.db2.gz WUYZUZJOFCBZDC-PMERELPUSA-N 1 1 523.121 5.952 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257343635 572320136 /nfs/dbraw/zinc/32/01/36/572320136.db2.gz ZTUYWOCLKYYNNP-HKBQPEDESA-N 1 1 535.132 6.272 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257343635 572320138 /nfs/dbraw/zinc/32/01/38/572320138.db2.gz ZTUYWOCLKYYNNP-HKBQPEDESA-N 1 1 535.132 6.272 40 0 KKABMO COC(=O)c1sc(-n2cnc3ccc(C[NH+]4CCN(C)CC4)cc32)cc1O[C@H](C)c1ccccc1C(F)(F)F ZINC000100454616 1069697530 /nfs/dbraw/zinc/69/75/30/1069697530.db2.gz SJGBGTBNLJYMII-GOSISDBHSA-N 1 1 558.626 5.780 40 0 KKABMO COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)cc2)c1 ZINC000408920998 1069754890 /nfs/dbraw/zinc/75/48/90/1069754890.db2.gz QMGVGUXCAOJPNN-UHFFFAOYSA-N 1 1 599.753 6.212 40 0 KKABMO Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000408840418 1070042873 /nfs/dbraw/zinc/04/28/73/1070042873.db2.gz GAVWPOQKCBXZMC-UHFFFAOYSA-N 1 1 650.244 7.591 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)cc2)CC1 ZINC000408921023 1070228447 /nfs/dbraw/zinc/22/84/47/1070228447.db2.gz RABTWWDKHFBSHE-UHFFFAOYSA-N 1 1 584.742 5.687 40 0 KKABMO O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000408968668 1070333775 /nfs/dbraw/zinc/33/37/75/1070333775.db2.gz AUWPIFYBFIQVFO-UHFFFAOYSA-N 1 1 536.503 5.779 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCc3ccccc3C2)CC1 ZINC000585269178 1071003881 /nfs/dbraw/zinc/00/38/81/1071003881.db2.gz VDEDKMGXAIANTI-UHFFFAOYSA-N 1 1 563.142 5.713 40 0 KKABMO Cc1noc(C)c1COc1ccc(C[N@@H+](CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000585269645 1071017016 /nfs/dbraw/zinc/01/70/16/1071017016.db2.gz GBDNKSYXHHBHMQ-RUZDIDTESA-N 1 1 513.638 5.224 40 0 KKABMO OC1(COc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CCCCC1 ZINC000585270881 1071018080 /nfs/dbraw/zinc/01/80/80/1071018080.db2.gz CDBVDPFNGCTRIL-HHHXNRCGSA-N 1 1 508.486 5.863 40 0 KKABMO CCc1nccn1CCCOc1cccc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)CC2)c1 ZINC000585271638 1071023570 /nfs/dbraw/zinc/02/35/70/1071023570.db2.gz BEBCMAKHUHFERA-LJAQVGFWSA-N 1 1 512.094 5.672 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OC ZINC000585272230 1071024183 /nfs/dbraw/zinc/02/41/83/1071024183.db2.gz RHZXRLRQLZRIOD-GDLZYMKVSA-N 1 1 562.538 6.026 40 0 KKABMO Cc1cc(C)n(CCOc2ccc(C[N@@H+](CCO)C[C@@H](O)CN3c4ccccc4Sc4ccccc43)cc2)n1 ZINC000585271442 1071024260 /nfs/dbraw/zinc/02/42/60/1071024260.db2.gz ZILOEIQAELUNHE-AREMUKBSSA-N 1 1 544.721 5.037 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1cc(C)cn1 ZINC000585274625 1071030484 /nfs/dbraw/zinc/03/04/84/1071030484.db2.gz LOCPWEDIRUWFJX-NDEPHWFRSA-N 1 1 548.511 5.772 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCn1ccnc1C ZINC000585272604 1071027464 /nfs/dbraw/zinc/02/74/64/1071027464.db2.gz UGWCOFIIWGEWQI-LJAQVGFWSA-N 1 1 528.093 5.345 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCn1ccnc1C ZINC000585272601 1071028020 /nfs/dbraw/zinc/02/80/20/1071028020.db2.gz UGWCOFIIWGEWQI-GDLZYMKVSA-N 1 1 528.093 5.345 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCCn1ccnc1C ZINC000585272721 1071028401 /nfs/dbraw/zinc/02/84/01/1071028401.db2.gz WBOMSCBLJKUOAZ-MUUNZHRXSA-N 1 1 514.066 5.037 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cc(C)cn1 ZINC000585273830 1071032992 /nfs/dbraw/zinc/03/29/92/1071032992.db2.gz FEPSJTPIUYUSPV-SSEXGKCCSA-N 1 1 507.675 5.082 40 0 KKABMO CC[N@@H+]1CCCC[C@H]1CCOc1ccccc1NC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 ZINC000585293738 1071047108 /nfs/dbraw/zinc/04/71/08/1071047108.db2.gz LKSZDLGSYDHCHM-SANMLTNESA-N 1 1 622.185 6.379 40 0 KKABMO CC[N@H+]1CCCC[C@H]1CCOc1ccccc1NC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 ZINC000585293738 1071047114 /nfs/dbraw/zinc/04/71/14/1071047114.db2.gz LKSZDLGSYDHCHM-SANMLTNESA-N 1 1 622.185 6.379 40 0 KKABMO O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408926020 1071076179 /nfs/dbraw/zinc/07/61/79/1071076179.db2.gz MVAPQFPIIXXVMG-UHFFFAOYSA-N 1 1 528.549 5.974 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)cc2)CC1 ZINC000408920199 1071110600 /nfs/dbraw/zinc/11/06/00/1071110600.db2.gz AZLHVEZPQHWZJP-UHFFFAOYSA-N 1 1 584.742 5.687 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000150516875 1071161311 /nfs/dbraw/zinc/16/13/11/1071161311.db2.gz OODNWAGOAUOYDJ-UHFFFAOYSA-N 1 1 642.143 6.796 40 0 KKABMO COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1 ZINC000408700451 1071455220 /nfs/dbraw/zinc/45/52/20/1071455220.db2.gz GFZBEUSCUWHFSF-GDLZYMKVSA-N 1 1 575.775 5.153 40 0 KKABMO COc1cccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1 ZINC000408711058 1071504478 /nfs/dbraw/zinc/50/44/78/1071504478.db2.gz SIURVJQYQOTYEY-UHFFFAOYSA-N 1 1 599.753 5.141 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)cc1C ZINC000408710961 1071505772 /nfs/dbraw/zinc/50/57/72/1071505772.db2.gz BLOBMFARTVENRD-UHFFFAOYSA-N 1 1 597.781 5.518 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4c(F)cccc4Cl)CC3)cc2)c1 ZINC000408710431 1071507856 /nfs/dbraw/zinc/50/78/56/1071507856.db2.gz BCKGEQRVOXKXQZ-UHFFFAOYSA-N 1 1 530.065 5.747 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Cl)cc2Cl)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408994726 1071556886 /nfs/dbraw/zinc/55/68/86/1071556886.db2.gz ZVQYCNRFOFFEOF-NRFANRHFSA-N 1 1 525.454 5.790 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408994317 1071559331 /nfs/dbraw/zinc/55/93/31/1071559331.db2.gz YKGZMXGFPDVBPG-HXUWFJFHSA-N 1 1 522.852 5.312 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Br)cc2)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408992188 1071573117 /nfs/dbraw/zinc/57/31/17/1071573117.db2.gz SHUOKUYAJZSJCR-NRFANRHFSA-N 1 1 535.460 5.246 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Br)cc2)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408992189 1071573214 /nfs/dbraw/zinc/57/32/14/1071573214.db2.gz SHUOKUYAJZSJCR-OAQYLSRUSA-N 1 1 535.460 5.246 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409337757 1072493380 /nfs/dbraw/zinc/49/33/80/1072493380.db2.gz UQVAJGQKBYCNJE-NRFANRHFSA-N 1 1 536.879 5.620 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409368889 1072661467 /nfs/dbraw/zinc/66/14/67/1072661467.db2.gz RHNWNMNNDWQFTL-UHFFFAOYSA-N 1 1 545.930 6.183 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccccc1 ZINC000409368791 1072663066 /nfs/dbraw/zinc/66/30/66/1072663066.db2.gz NBUMUYGLXJDVPG-UHFFFAOYSA-N 1 1 525.512 5.920 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409391321 1072728327 /nfs/dbraw/zinc/72/83/27/1072728327.db2.gz MZYONUQPTUSSCI-UHFFFAOYSA-N 1 1 576.118 5.453 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](CCC(F)(F)F)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612092 1073172379 /nfs/dbraw/zinc/17/23/79/1073172379.db2.gz GTOSHBWGLAZDSC-FKBYEOEOSA-N 1 1 526.631 5.119 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534613075 1073172475 /nfs/dbraw/zinc/17/24/75/1073172475.db2.gz PFFQGWYAGLMFTM-YCVJPRETSA-N 1 1 546.743 5.334 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000409259752 1073238281 /nfs/dbraw/zinc/23/82/81/1073238281.db2.gz DUBRTLNQDWLJNW-UHFFFAOYSA-N 1 1 524.086 5.250 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl ZINC000409257510 1073251329 /nfs/dbraw/zinc/25/13/29/1073251329.db2.gz SCBIZNDKAGXXLD-UHFFFAOYSA-N 1 1 524.086 5.250 40 0 KKABMO Cc1cc(NC(=O)COc2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2)ccc1Br ZINC000409267460 1073289912 /nfs/dbraw/zinc/28/99/12/1073289912.db2.gz VAJRFQBZIIGTOH-UHFFFAOYSA-N 1 1 538.511 5.268 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccc(OC)c(OC)c3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000001374012 551653068 /nfs/dbraw/zinc/65/30/68/551653068.db2.gz CJVKWROCGARHMO-RUZDIDTESA-N 1 1 532.689 5.045 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccc(OC)c(OC)c3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000001374012 551653070 /nfs/dbraw/zinc/65/30/70/551653070.db2.gz CJVKWROCGARHMO-RUZDIDTESA-N 1 1 532.689 5.045 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374959 551655902 /nfs/dbraw/zinc/65/59/02/551655902.db2.gz HMIDLBSNAUFLKO-VWLOTQADSA-N 1 1 534.636 5.005 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375564 551657244 /nfs/dbraw/zinc/65/72/44/551657244.db2.gz LLQRBLVIBOMISQ-XMMPIXPASA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375564 551657246 /nfs/dbraw/zinc/65/72/46/551657246.db2.gz LLQRBLVIBOMISQ-XMMPIXPASA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1N=O ZINC000005179409 552494274 /nfs/dbraw/zinc/49/42/74/552494274.db2.gz DSESAZXQJDLHQZ-XOPCJJJQSA-N 1 1 509.647 5.337 40 0 KKABMO COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCC(C)CC2)cc1 ZINC000006166817 552556883 /nfs/dbraw/zinc/55/68/83/552556883.db2.gz PKPIBWKENHPIMI-UHFFFAOYSA-N 1 1 609.641 7.989 40 0 KKABMO Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000006443801 552585935 /nfs/dbraw/zinc/58/59/35/552585935.db2.gz CAOJNOVLQSJDGQ-SANMLTNESA-N 1 1 500.622 5.146 40 0 KKABMO Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000006443801 552585937 /nfs/dbraw/zinc/58/59/37/552585937.db2.gz CAOJNOVLQSJDGQ-SANMLTNESA-N 1 1 500.622 5.146 40 0 KKABMO Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CC[NH+](C)CC4)c(Cl)c3)o2)cc1Cl ZINC000008898194 553180136 /nfs/dbraw/zinc/18/01/36/553180136.db2.gz XTPBKCCMKHVJIY-UHFFFAOYSA-N 1 1 503.455 5.440 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063943 553443694 /nfs/dbraw/zinc/44/36/94/553443694.db2.gz IOJMZVUSGTYZRB-MUUNZHRXSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063943 553443695 /nfs/dbraw/zinc/44/36/95/553443695.db2.gz IOJMZVUSGTYZRB-MUUNZHRXSA-N 1 1 510.617 5.206 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 ZINC000013063706 553443718 /nfs/dbraw/zinc/44/37/18/553443718.db2.gz AWRUFTNWUDGNKJ-NDEPHWFRSA-N 1 1 514.674 5.420 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063944 553443805 /nfs/dbraw/zinc/44/38/05/553443805.db2.gz IOJMZVUSGTYZRB-NDEPHWFRSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063944 553443808 /nfs/dbraw/zinc/44/38/08/553443808.db2.gz IOJMZVUSGTYZRB-NDEPHWFRSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064271 553443986 /nfs/dbraw/zinc/44/39/86/553443986.db2.gz CFCLCBYKJRLSOP-HHHXNRCGSA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064271 553443989 /nfs/dbraw/zinc/44/39/89/553443989.db2.gz CFCLCBYKJRLSOP-HHHXNRCGSA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064703 553444320 /nfs/dbraw/zinc/44/43/20/553444320.db2.gz XNTMLTXUOQRWFG-LJAQVGFWSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064703 553444322 /nfs/dbraw/zinc/44/43/22/553444322.db2.gz XNTMLTXUOQRWFG-LJAQVGFWSA-N 1 1 524.644 5.515 40 0 KKABMO O=C1C2[C@H](c3ccc(F)cc3)N[C@H](c3ccc(F)cc3)C1[C@@H](c1ccc(F)cc1)[NH2+][C@@H]2c1ccc(F)cc1 ZINC000013476913 553459935 /nfs/dbraw/zinc/45/99/35/553459935.db2.gz CDHIFGHNXCWGNY-SHIBZZATSA-N 1 1 516.538 6.516 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495857 553463089 /nfs/dbraw/zinc/46/30/89/553463089.db2.gz IHGYKRZHFIGKKI-HHHXNRCGSA-N 1 1 500.647 5.224 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495857 553463090 /nfs/dbraw/zinc/46/30/90/553463090.db2.gz IHGYKRZHFIGKKI-HHHXNRCGSA-N 1 1 500.647 5.224 40 0 KKABMO CSc1nc(Cl)c(-c2ccccc2)c(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n1 ZINC000013561565 553471487 /nfs/dbraw/zinc/47/14/87/553471487.db2.gz IYSGPVGVOOKKGV-VWLOTQADSA-N 1 1 521.517 7.084 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)cc2Cl)CC1 ZINC000014291075 553511623 /nfs/dbraw/zinc/51/16/23/553511623.db2.gz RXINXCBWVQEYMA-UHFFFAOYSA-N 1 1 505.273 6.076 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000020109376 553692656 /nfs/dbraw/zinc/69/26/56/553692656.db2.gz OPHVIYPOTXPKPQ-GDLZYMKVSA-N 1 1 506.654 5.321 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000020109376 553692658 /nfs/dbraw/zinc/69/26/58/553692658.db2.gz OPHVIYPOTXPKPQ-GDLZYMKVSA-N 1 1 506.654 5.321 40 0 KKABMO CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)Nc1ccccc1C[N@H+](C)C1CCCCC1)c1ccccc1O2 ZINC000096268125 553731565 /nfs/dbraw/zinc/73/15/65/553731565.db2.gz ILYOJHRZPLKJGZ-RUZDIDTESA-N 1 1 503.687 5.727 40 0 KKABMO CCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022594943 553747907 /nfs/dbraw/zinc/74/79/07/553747907.db2.gz MZVWKOLPWXSSCK-UHFFFAOYSA-N 1 1 535.676 6.439 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000097955838 553834742 /nfs/dbraw/zinc/83/47/42/553834742.db2.gz GKIKOHDMJGPJMJ-XOSPKBLGSA-N 1 1 542.035 5.062 40 0 KKABMO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000097955838 553834744 /nfs/dbraw/zinc/83/47/44/553834744.db2.gz GKIKOHDMJGPJMJ-XOSPKBLGSA-N 1 1 542.035 5.062 40 0 KKABMO COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]21 ZINC000097956266 553837379 /nfs/dbraw/zinc/83/73/79/553837379.db2.gz XZLDJIMNFYMIEX-KYPHJKQUSA-N 1 1 536.411 5.702 40 0 KKABMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC000030691387 553855175 /nfs/dbraw/zinc/85/51/75/553855175.db2.gz GSNHKUDZZFZSJB-BTUDYTORSA-N 1 1 513.677 5.951 40 0 in-man KKABMO O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000030751926 553855979 /nfs/dbraw/zinc/85/59/79/553855979.db2.gz HKZXZKHZYYIKDV-UHFFFAOYSA-N 1 1 501.674 6.187 40 0 KKABMO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097986802 554025791 /nfs/dbraw/zinc/02/57/91/554025791.db2.gz ZQJPQYYXGQABQP-UHFFFAOYSA-N 1 1 600.698 5.098 40 0 KKABMO COc1cc2c3c(c1O)-c1cc(OC)c(Oc4c(C[C@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc(OC)c4OC)cc1C[C@H]3CN(C)C2 ZINC000098003564 554055170 /nfs/dbraw/zinc/05/51/70/554055170.db2.gz GBCVQFRXHFMNCA-SVEHJYQDSA-N 1 1 682.814 6.760 40 0 KKABMO O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000098043126 554124970 /nfs/dbraw/zinc/12/49/70/554124970.db2.gz HBIMQMZYFGKRHN-UHFFFAOYSA-N 1 1 552.622 6.171 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3)CC2)cc1 ZINC000036628218 554228108 /nfs/dbraw/zinc/22/81/08/554228108.db2.gz DWAKAHPHIUJGHY-UHFFFAOYSA-N 1 1 503.606 5.124 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3cccc(C)c3)CC2)cc1 ZINC000036628224 554228112 /nfs/dbraw/zinc/22/81/12/554228112.db2.gz UZSJXCPRRLMTGQ-UHFFFAOYSA-N 1 1 517.633 5.432 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000036628213 554228184 /nfs/dbraw/zinc/22/81/84/554228184.db2.gz CSWRATCMJUBMQU-UHFFFAOYSA-N 1 1 529.688 6.656 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1 ZINC000036628257 554228609 /nfs/dbraw/zinc/22/86/09/554228609.db2.gz ZUUZCOHNFAZBTF-LFIBNONCSA-N 1 1 517.608 5.897 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3C)CC2)c1 ZINC000036628428 554228864 /nfs/dbraw/zinc/22/88/64/554228864.db2.gz PNZVHHTVHSXCAP-UHFFFAOYSA-N 1 1 517.633 5.432 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2Cl)cc1C ZINC000044871787 554306041 /nfs/dbraw/zinc/30/60/41/554306041.db2.gz ZBSWXVAEJKZTRM-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)cc1 ZINC000044874298 554306950 /nfs/dbraw/zinc/30/69/50/554306950.db2.gz AHWJNSUVNXZTJO-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4cnc5ccccc5c4)n3)cn2)cc1 ZINC000049155184 554322927 /nfs/dbraw/zinc/32/29/27/554322927.db2.gz JKZPHBHISFJWJI-VWLOTQADSA-N 1 1 506.566 5.278 40 0 biogenic,in-vitro KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4cnc5ccccc5c4)n3)cn2)cc1 ZINC000049155184 554322930 /nfs/dbraw/zinc/32/29/30/554322930.db2.gz JKZPHBHISFJWJI-VWLOTQADSA-N 1 1 506.566 5.278 40 0 biogenic,in-vitro KKABMO COc1ccc(CN(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000100341685 554326296 /nfs/dbraw/zinc/32/62/96/554326296.db2.gz LMILQFTXVRQKEE-UHFFFAOYSA-N 1 1 639.884 5.849 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369650 554355812 /nfs/dbraw/zinc/35/58/12/554355812.db2.gz YTEZTOYMVVPJPA-LJAQVGFWSA-N 1 1 566.706 5.279 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369650 554355814 /nfs/dbraw/zinc/35/58/14/554355814.db2.gz YTEZTOYMVVPJPA-LJAQVGFWSA-N 1 1 566.706 5.279 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000100372114 554357349 /nfs/dbraw/zinc/35/73/49/554357349.db2.gz FNKIEYVYHNSZKT-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000100372114 554357352 /nfs/dbraw/zinc/35/73/52/554357352.db2.gz FNKIEYVYHNSZKT-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000100377159 554360224 /nfs/dbraw/zinc/36/02/24/554360224.db2.gz LXRLRUJFNDMCJF-PMERELPUSA-N 1 1 536.680 5.466 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000100377159 554360227 /nfs/dbraw/zinc/36/02/27/554360227.db2.gz LXRLRUJFNDMCJF-PMERELPUSA-N 1 1 536.680 5.466 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377348 554360609 /nfs/dbraw/zinc/36/06/09/554360609.db2.gz MDNFJQRPKBOVQN-RUZDIDTESA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377348 554360610 /nfs/dbraw/zinc/36/06/10/554360610.db2.gz MDNFJQRPKBOVQN-RUZDIDTESA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377363 554360613 /nfs/dbraw/zinc/36/06/13/554360613.db2.gz DBKJCAQLLSFEKF-AREMUKBSSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377363 554360614 /nfs/dbraw/zinc/36/06/14/554360614.db2.gz DBKJCAQLLSFEKF-AREMUKBSSA-N 1 1 544.700 5.460 40 0 KKABMO CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000059331789 554391442 /nfs/dbraw/zinc/39/14/42/554391442.db2.gz JLNOBFLITBDAQM-CXUHLZMHSA-N 1 1 533.141 6.312 40 0 KKABMO O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059331950 554392610 /nfs/dbraw/zinc/39/26/10/554392610.db2.gz LOTJZBVIYWFPFD-UHFFFAOYSA-N 1 1 518.101 6.727 40 0 KKABMO COc1ccc(CN2CCC[N@H+](Cc3cccc(OC)c3)[C@@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000059488030 554398075 /nfs/dbraw/zinc/39/80/75/554398075.db2.gz DVFMNUKFWIYMRS-UUWRZZSWSA-N 1 1 517.673 7.259 40 0 KKABMO COc1ccc(CN2CCC[N@@H+](Cc3cccc(OC)c3)[C@@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000059488030 554398078 /nfs/dbraw/zinc/39/80/78/554398078.db2.gz DVFMNUKFWIYMRS-UUWRZZSWSA-N 1 1 517.673 7.259 40 0 KKABMO COc1ccc(C[N@@H+]2CCCN(Cc3cccc(OC)c3)[C@@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000059488030 554398084 /nfs/dbraw/zinc/39/80/84/554398084.db2.gz DVFMNUKFWIYMRS-UUWRZZSWSA-N 1 1 517.673 7.259 40 0 KKABMO COc1ccc(C[N@H+]2CCCN(Cc3cccc(OC)c3)[C@@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000059488030 554398090 /nfs/dbraw/zinc/39/80/90/554398090.db2.gz DVFMNUKFWIYMRS-UUWRZZSWSA-N 1 1 517.673 7.259 40 0 KKABMO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000059929812 554478561 /nfs/dbraw/zinc/47/85/61/554478561.db2.gz QFLHFJMFGRNXIJ-YTTGMZPUSA-N 1 1 597.781 5.217 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 ZINC000060028838 554495871 /nfs/dbraw/zinc/49/58/71/554495871.db2.gz KNDZVMCPBIDMSU-UHFFFAOYSA-N 1 1 543.476 5.384 40 0 KKABMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064445 554571746 /nfs/dbraw/zinc/57/17/46/554571746.db2.gz JLEJNNHBBFNPSP-GCDSYTDFSA-N 1 1 556.460 5.081 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000101064469 554572007 /nfs/dbraw/zinc/57/20/07/554572007.db2.gz ZGKAYFNNHKDJHQ-ZMRCCQFYSA-N 1 1 562.851 5.117 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000101064469 554572008 /nfs/dbraw/zinc/57/20/08/554572008.db2.gz ZGKAYFNNHKDJHQ-ZMRCCQFYSA-N 1 1 562.851 5.117 40 0 KKABMO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101076210 554577764 /nfs/dbraw/zinc/57/77/64/554577764.db2.gz XJLVLMXNMVHSMV-CJRSTVEYSA-N 1 1 582.376 5.622 40 0 KKABMO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101076210 554577767 /nfs/dbraw/zinc/57/77/67/554577767.db2.gz XJLVLMXNMVHSMV-CJRSTVEYSA-N 1 1 582.376 5.622 40 0 KKABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101146400 554656323 /nfs/dbraw/zinc/65/63/23/554656323.db2.gz MAIGRIKAJNYHJS-UHFFFAOYSA-N 1 1 632.624 5.616 40 0 KKABMO O=C(c1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 ZINC000101215341 554681097 /nfs/dbraw/zinc/68/10/97/554681097.db2.gz OCKIBFLIUFBFJF-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000101215429 554681131 /nfs/dbraw/zinc/68/11/31/554681131.db2.gz XCZYTHRDBKFFCS-UHFFFAOYSA-N 1 1 542.470 6.665 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1 ZINC000101215456 554681194 /nfs/dbraw/zinc/68/11/94/554681194.db2.gz GPXKVAQHPNQULM-UHFFFAOYSA-N 1 1 538.051 5.777 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000101215727 554681706 /nfs/dbraw/zinc/68/17/06/554681706.db2.gz HQLAJMMIKUMAIQ-OVCLIPMQSA-N 1 1 538.026 6.242 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000101215748 554681725 /nfs/dbraw/zinc/68/17/25/554681725.db2.gz HGZIRFSAYCQORC-UHFFFAOYSA-N 1 1 545.687 6.356 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000101215835 554682027 /nfs/dbraw/zinc/68/20/27/554682027.db2.gz RYLJGYVWJHGFGR-UHFFFAOYSA-N 1 1 538.051 6.102 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1 ZINC000101215897 554682215 /nfs/dbraw/zinc/68/22/15/554682215.db2.gz CTPCNYOCFRFXRX-LICLKQGHSA-N 1 1 547.634 5.987 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000101215883 554682265 /nfs/dbraw/zinc/68/22/65/554682265.db2.gz PALXJYKIPQTLDO-GZTJUZNOSA-N 1 1 589.696 5.865 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1OC ZINC000101215997 554682271 /nfs/dbraw/zinc/68/22/71/554682271.db2.gz XRALINOKPJUKRJ-JQIJEIRASA-N 1 1 559.670 5.775 40 0 KKABMO O=C(c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216022 554682320 /nfs/dbraw/zinc/68/23/20/554682320.db2.gz MYDVERUGGJZFJT-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO COc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216068 554682689 /nfs/dbraw/zinc/68/26/89/554682689.db2.gz ZASVIGMBYQDTKS-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO Cc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216290 554683209 /nfs/dbraw/zinc/68/32/09/554683209.db2.gz HLJPECDDULQDFE-UHFFFAOYSA-N 1 1 538.051 5.777 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c1 ZINC000101216443 554683626 /nfs/dbraw/zinc/68/36/26/554683626.db2.gz DWQABPZHXDURNV-UHFFFAOYSA-N 1 1 588.495 6.131 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(OC)c3)CC2)cc1 ZINC000101216459 554683644 /nfs/dbraw/zinc/68/36/44/554683644.db2.gz GZFNECSEEZTSCB-UHFFFAOYSA-N 1 1 561.686 6.237 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)cc1OC ZINC000101216661 554684308 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CCCOc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288146 571361609 /nfs/dbraw/zinc/36/16/09/571361609.db2.gz UYDGXMBPUCJLHT-NGTMZHBCSA-N 1 1 560.675 6.519 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288071 571361621 /nfs/dbraw/zinc/36/16/21/571361621.db2.gz HMSACZQRUSJPKE-CYPQMOBWSA-N 1 1 598.655 6.186 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3cc(OC)ccc3OC)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287965 571361635 /nfs/dbraw/zinc/36/16/35/571361635.db2.gz KITQYGYVCYNJBY-OSZGUBSQSA-N 1 1 614.698 6.474 40 0 KKABMO CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000105318138 571400579 /nfs/dbraw/zinc/40/05/79/571400579.db2.gz XGSVBXHXSUHUDT-UHFFFAOYSA-N 1 1 537.129 5.968 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(Br)cc1 ZINC000105318094 571400594 /nfs/dbraw/zinc/40/05/94/571400594.db2.gz DPZQCPYFZCMLHB-UHFFFAOYSA-N 1 1 543.918 5.552 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cc(Br)ccc1Cl ZINC000105318245 571400639 /nfs/dbraw/zinc/40/06/39/571400639.db2.gz JHMWNUQWTKEQOZ-UHFFFAOYSA-N 1 1 561.908 5.691 40 0 KKABMO CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000105318159 571400738 /nfs/dbraw/zinc/40/07/38/571400738.db2.gz MNRSBBFLNSSDEX-UHFFFAOYSA-N 1 1 537.129 5.824 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105318295 571400790 /nfs/dbraw/zinc/40/07/90/571400790.db2.gz PUKFZKVFIUINLH-WUXMJOGZSA-N 1 1 543.495 5.981 40 0 KKABMO O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105322685 571403070 /nfs/dbraw/zinc/40/30/70/571403070.db2.gz DMXQLOGZIGEVHO-ZRDIBKRKSA-N 1 1 566.916 7.881 40 0 KKABMO Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)c1Cl ZINC000105322707 571403178 /nfs/dbraw/zinc/40/31/78/571403178.db2.gz GVDBZDDQALLOQN-UHFFFAOYSA-N 1 1 550.889 6.742 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000222877675 571408938 /nfs/dbraw/zinc/40/89/38/571408938.db2.gz MPFCQBUITDTBNP-UHFFFAOYSA-N 1 1 537.085 5.548 40 0 KKABMO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)cc1Cl ZINC000106002355 571410215 /nfs/dbraw/zinc/41/02/15/571410215.db2.gz HAYKOVDDZYCKKS-UHFFFAOYSA-N 1 1 604.172 5.473 40 0 KKABMO Cc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000107096963 571419702 /nfs/dbraw/zinc/41/97/02/571419702.db2.gz TYCKTINVWSVUCT-UHFFFAOYSA-N 1 1 553.728 5.433 40 0 KKABMO Cc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000107836113 571421249 /nfs/dbraw/zinc/42/12/49/571421249.db2.gz SYVVVZPSEHLQMM-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO Cc1ccccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000109228435 571428769 /nfs/dbraw/zinc/42/87/69/571428769.db2.gz HAWGSLANNOXYDD-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23COC(=O)c2ccccc2)[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000118936293 571447893 /nfs/dbraw/zinc/44/78/93/571447893.db2.gz YAMLGKVIAKRQOH-GPNVFMKFSA-N 1 1 517.754 6.492 40 0 KKABMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc3)c1)[N@H+](C)CC2 ZINC000136672506 571449652 /nfs/dbraw/zinc/44/96/52/571449652.db2.gz BURJAQFYNVMZDV-JSOSNVBQSA-N 1 1 610.751 6.459 40 0 KKABMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)cc3)c1)[N@@H+](C)CC2 ZINC000136672506 571449653 /nfs/dbraw/zinc/44/96/53/571449653.db2.gz BURJAQFYNVMZDV-JSOSNVBQSA-N 1 1 610.751 6.459 40 0 KKABMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2 ZINC000136672506 571449654 /nfs/dbraw/zinc/44/96/54/571449654.db2.gz BURJAQFYNVMZDV-JSOSNVBQSA-N 1 1 610.751 6.459 40 0 KKABMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2 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KKABMO CC[N@@H+]1CCCC[C@H]1CCOc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000585293286 1071043410 /nfs/dbraw/zinc/04/34/10/1071043410.db2.gz DUNVVTLBUSCICP-LJAQVGFWSA-N 1 1 604.195 6.240 40 0 KKABMO CC[N@H+]1CCCC[C@H]1CCOc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000585293286 1071043416 /nfs/dbraw/zinc/04/34/16/1071043416.db2.gz DUNVVTLBUSCICP-LJAQVGFWSA-N 1 1 604.195 6.240 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)CC1 ZINC000408927161 1071070406 /nfs/dbraw/zinc/07/04/06/1071070406.db2.gz SWDLQNBBQAOJFR-UHFFFAOYSA-N 1 1 591.133 5.724 40 0 KKABMO COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@@H](C)[NH+]2CCOCC2)cc1Cl ZINC000504778951 1071190577 /nfs/dbraw/zinc/19/05/77/1071190577.db2.gz GEPYBHCJBORHCE-GOSISDBHSA-N 1 1 509.050 5.476 40 0 KKABMO CC(C)Oc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370278 1071307110 /nfs/dbraw/zinc/30/71/10/1071307110.db2.gz JZSUNOCFUSEVEY-NGTMZHBCSA-N 1 1 560.675 6.517 40 0 KKABMO O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408705033 1071436268 /nfs/dbraw/zinc/43/62/68/1071436268.db2.gz XHKOBJNLCDDVDX-MUUNZHRXSA-N 1 1 506.071 5.072 40 0 KKABMO Cc1ccc(CN(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408969578 1071458012 /nfs/dbraw/zinc/45/80/12/1071458012.db2.gz QHDOHXPTLTUXPK-UHFFFAOYSA-N 1 1 588.173 5.773 40 0 KKABMO O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714556 1071475313 /nfs/dbraw/zinc/47/53/13/1071475313.db2.gz DLCOTHHXBXPINF-SSEXGKCCSA-N 1 1 588.129 5.230 40 0 KKABMO O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714088 1071477196 /nfs/dbraw/zinc/47/71/96/1071477196.db2.gz IEYCRISWKXBXSP-UHFFFAOYSA-N 1 1 586.585 5.469 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(C)c(Cl)c1 ZINC000408710960 1071505937 /nfs/dbraw/zinc/50/59/37/1071505937.db2.gz BJFLUDDUDUQJKX-UHFFFAOYSA-N 1 1 618.199 6.095 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Br)cc2)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408990952 1071585479 /nfs/dbraw/zinc/58/54/79/1071585479.db2.gz PDYZRCYIFBFJOF-NRFANRHFSA-N 1 1 505.434 5.237 40 0 KKABMO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409056202 1071923191 /nfs/dbraw/zinc/92/31/91/1071923191.db2.gz FQWMXLCTMMKUBD-UHFFFAOYSA-N 1 1 653.042 6.227 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2cccc(C)c2)cc1 ZINC000409063513 1072020788 /nfs/dbraw/zinc/02/07/88/1072020788.db2.gz MAFKTBHHNMATSU-UHFFFAOYSA-N 1 1 567.755 5.428 40 0 KKABMO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000409345271 1072425841 /nfs/dbraw/zinc/42/58/41/1072425841.db2.gz LBZGHVJYZNSENF-UHFFFAOYSA-N 1 1 539.701 5.368 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccc(Br)cc1 ZINC000409371566 1072648660 /nfs/dbraw/zinc/64/86/60/1072648660.db2.gz HSTGSZHZGCEBDC-UHFFFAOYSA-N 1 1 525.512 5.920 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccccc1F ZINC000409371065 1072650732 /nfs/dbraw/zinc/65/07/32/1072650732.db2.gz FFTJTMNHCIKVMQ-UHFFFAOYSA-N 1 1 529.475 5.669 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccccc1 ZINC000409368188 1072666155 /nfs/dbraw/zinc/66/61/55/1072666155.db2.gz ORQFAQOJCKXOEJ-UHFFFAOYSA-N 1 1 511.485 5.530 40 0 KKABMO S=C(c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409367837 1072667241 /nfs/dbraw/zinc/66/72/41/1072667241.db2.gz MFMQOIRGJXTRJX-UHFFFAOYSA-N 1 1 594.800 6.937 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2)cc1 ZINC000409383891 1072700802 /nfs/dbraw/zinc/70/08/02/1072700802.db2.gz NOUPNJINIPJHMW-UHFFFAOYSA-N 1 1 569.727 5.417 40 0 KKABMO O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409407798 1072819747 /nfs/dbraw/zinc/81/97/47/1072819747.db2.gz AAHYKKXGQMVWKX-UHFFFAOYSA-N 1 1 541.673 5.019 40 0 KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409200878 1072920569 /nfs/dbraw/zinc/92/05/69/1072920569.db2.gz SRVZGKJUCAGQOS-UHFFFAOYSA-N 1 1 611.389 5.291 40 0 KKABMO COc1cc(C[N@H+]2CC[C@H]3CC(=O)N(CC4CCC(F)(F)CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)cc(OC)c1OC ZINC001534613107 1073171971 /nfs/dbraw/zinc/17/19/71/1073171971.db2.gz PLYPKFTXCHSMRD-ZEZDXWPOSA-N 1 1 610.783 5.392 40 0 KKABMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](Cc4ccccc4C(F)(F)F)CC[C@H]3CC2=O)cc1 ZINC001534611612 1073172020 /nfs/dbraw/zinc/17/20/20/1073172020.db2.gz BBNXQXFXTNBYOT-JCGRVDTESA-N 1 1 590.727 5.811 40 0 KKABMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](Cc4ccc(Cl)c(F)c4)CC[C@H]3CC2=O)cc1 ZINC001534613314 1073172213 /nfs/dbraw/zinc/17/22/13/1073172213.db2.gz RWDPSYRXROKAMG-JCGRVDTESA-N 1 1 575.165 5.585 40 0 KKABMO O=C1C[C@@H]2CC[N@@H+](Cc3cc(-c4ccccc4)no3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 ZINC001534646680 1073172833 /nfs/dbraw/zinc/17/28/33/1073172833.db2.gz OJXPEFDPJOWLKK-DQEYMECFSA-N 1 1 501.627 5.485 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(Cl)c1C ZINC000409266973 1073197508 /nfs/dbraw/zinc/19/75/08/1073197508.db2.gz ZKGDBNSQCZSPAB-UHFFFAOYSA-N 1 1 538.113 5.558 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(CC)cc1 ZINC000409265620 1073206834 /nfs/dbraw/zinc/20/68/34/1073206834.db2.gz NAYGDSHPDZEHPK-UHFFFAOYSA-N 1 1 517.695 5.159 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccccc1CC ZINC000409265182 1073208840 /nfs/dbraw/zinc/20/88/40/1073208840.db2.gz RFLMLTRQOZJGGJ-UHFFFAOYSA-N 1 1 517.695 5.159 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(CC)cc1 ZINC000409259496 1073240134 /nfs/dbraw/zinc/24/01/34/1073240134.db2.gz ZRYNVYGCQNEUEK-UHFFFAOYSA-N 1 1 552.140 5.812 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000409259500 1073240240 /nfs/dbraw/zinc/24/02/40/1073240240.db2.gz ZTWMMDOMQGVIBS-UHFFFAOYSA-N 1 1 544.504 5.513 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409271282 1073264699 /nfs/dbraw/zinc/26/46/99/1073264699.db2.gz UENBZDUMLPZCPS-UHFFFAOYSA-N 1 1 524.086 5.168 40 0 KKABMO O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(CCC[NH+]1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000000885554 551557516 /nfs/dbraw/zinc/55/75/16/551557516.db2.gz MJZXXZCJKYWIKZ-SSEXGKCCSA-N 1 1 546.687 5.176 40 0 KKABMO COc1cc2ccnc([C@]3(OC(=O)c4ccccc4)CC[N@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4C3)c2cc1OC ZINC000005372554 552500084 /nfs/dbraw/zinc/50/00/84/552500084.db2.gz BFWMMRHBHRTHRY-UBOZLPQGSA-N 1 1 554.643 5.715 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063978 553443677 /nfs/dbraw/zinc/44/36/77/553443677.db2.gz BBSZKKFUDMUOFK-LJAQVGFWSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063978 553443679 /nfs/dbraw/zinc/44/36/79/553443679.db2.gz BBSZKKFUDMUOFK-LJAQVGFWSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495879 553463046 /nfs/dbraw/zinc/46/30/46/553463046.db2.gz JTQVJUTYQRAELY-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495879 553463048 /nfs/dbraw/zinc/46/30/48/553463048.db2.gz JTQVJUTYQRAELY-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495943 553463663 /nfs/dbraw/zinc/46/36/63/553463663.db2.gz XDOAYEYETWQKEX-NDEPHWFRSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495943 553463665 /nfs/dbraw/zinc/46/36/65/553463665.db2.gz XDOAYEYETWQKEX-NDEPHWFRSA-N 1 1 512.702 6.141 40 0 KKABMO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000015441049 553533316 /nfs/dbraw/zinc/53/33/16/553533316.db2.gz OHVFTVGQNFERGI-MUUNZHRXSA-N 1 1 512.679 5.932 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 ZINC000016681579 553572064 /nfs/dbraw/zinc/57/20/64/553572064.db2.gz UZIHNBRGLCPHNI-UHFFFAOYSA-N 1 1 503.455 5.522 40 0 KKABMO CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3C[N@H+]1CC[C@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1 ZINC000070687330 553606723 /nfs/dbraw/zinc/60/67/23/553606723.db2.gz JGPPKNUAZRWESR-UGQYTLSESA-N 1 1 561.694 6.497 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000020492245 553665514 /nfs/dbraw/zinc/66/55/14/553665514.db2.gz ZVVUVWFPIPDDJJ-OAQYLSRUSA-N 1 1 507.656 5.289 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000020492245 553665517 /nfs/dbraw/zinc/66/55/17/553665517.db2.gz ZVVUVWFPIPDDJJ-OAQYLSRUSA-N 1 1 507.656 5.289 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000020060822 553672708 /nfs/dbraw/zinc/67/27/08/553672708.db2.gz TZDKSKULKMGRJO-UHFFFAOYSA-N 1 1 515.610 5.437 40 0 KKABMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000085537078 553682777 /nfs/dbraw/zinc/68/27/77/553682777.db2.gz NMDYYWFGPIMTKO-KLCPSUAYSA-N 1 1 816.943 5.079 40 0 world KKABMO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000085537078 553682779 /nfs/dbraw/zinc/68/27/79/553682779.db2.gz NMDYYWFGPIMTKO-KLCPSUAYSA-N 1 1 816.943 5.079 40 0 world KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000085541034 553683179 /nfs/dbraw/zinc/68/31/79/553683179.db2.gz IIQSJHUEZBTSAT-WDYNHAJCSA-N 1 1 608.735 6.859 40 0 biogenic,in-vitro KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3 ZINC000085835870 553687204 /nfs/dbraw/zinc/68/72/04/553687204.db2.gz JFOOZQIJNIJCOW-WDYNHAJCSA-N 1 1 638.761 6.829 40 0 biogenic KKABMO CCOc1cc(C[NH2+]CCN(CC)CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022075527 553725720 /nfs/dbraw/zinc/72/57/20/553725720.db2.gz HJKURUBNDAEAJJ-UHFFFAOYSA-N 1 1 504.296 6.165 40 0 KKABMO COc1ccc(C(=O)[C@@H]([C@@H](c2ccccc2)[N@H+]2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000022593912 553747857 /nfs/dbraw/zinc/74/78/57/553747857.db2.gz JKRLPKPFJZYJAE-CZNDPXEESA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@@H]([C@@H](c2ccccc2)N2CCc3ccccc3C2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022593912 553747861 /nfs/dbraw/zinc/74/78/61/553747861.db2.gz JKRLPKPFJZYJAE-CZNDPXEESA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@@H]([C@@H](c2ccccc2)N2CCc3ccccc3C2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022593912 553747865 /nfs/dbraw/zinc/74/78/65/553747865.db2.gz JKRLPKPFJZYJAE-CZNDPXEESA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000030852922 553858064 /nfs/dbraw/zinc/85/80/64/553858064.db2.gz METSKIXNQAIMCC-UHFFFAOYSA-N 1 1 507.656 5.289 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000036628179 554228147 /nfs/dbraw/zinc/22/81/47/554228147.db2.gz LFDLSADXOQLNLG-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036628334 554228624 /nfs/dbraw/zinc/22/86/24/554228624.db2.gz ZYKINLGTPYRLGH-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO O=C(/C=C/c1ccccc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000036628402 554228952 /nfs/dbraw/zinc/22/89/52/554228952.db2.gz TWUYLBQPOTZOJI-FOCLMDBBSA-N 1 1 520.036 6.103 40 0 KKABMO Cc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000036628385 554229010 /nfs/dbraw/zinc/22/90/10/554229010.db2.gz DBBSNTIJDNNQPJ-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO O=C([C@@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000038858028 554278204 /nfs/dbraw/zinc/27/82/04/554278204.db2.gz QLIJSTZWDOAJCE-RUZDIDTESA-N 1 1 522.520 6.139 40 0 KKABMO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000039763248 554280580 /nfs/dbraw/zinc/28/05/80/554280580.db2.gz UZURDVSPTPCENR-UHFFFAOYSA-N 1 1 516.038 5.439 40 0 KKABMO O=C1Nc2cc(Cl)c(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc2[C@@H]1c1nsc2ccccc21 ZINC000100295976 554288556 /nfs/dbraw/zinc/28/85/56/554288556.db2.gz WMWHMDQKVMOIAL-RUZDIDTESA-N 1 1 546.121 6.008 40 0 in-vitro KKABMO COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000042806008 554296752 /nfs/dbraw/zinc/29/67/52/554296752.db2.gz AJPXZTKPPINUKN-FIRIVFDPSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC000042806008 554296747 /nfs/dbraw/zinc/29/67/47/554296747.db2.gz AJPXZTKPPINUKN-FIRIVFDPSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000054281431 554349176 /nfs/dbraw/zinc/34/91/76/554349176.db2.gz UJPMVKJNKIXEER-LJAQVGFWSA-N 1 1 529.681 6.677 40 0 KKABMO CCc1cc([C@H](c2ccc(OC)cc2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000054350342 554349488 /nfs/dbraw/zinc/34/94/88/554349488.db2.gz IHQCLPFOXXSXIV-LJAQVGFWSA-N 1 1 511.691 6.483 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372320 554357464 /nfs/dbraw/zinc/35/74/64/554357464.db2.gz YIOYTTVEXZIEEK-SANMLTNESA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372320 554357466 /nfs/dbraw/zinc/35/74/66/554357466.db2.gz YIOYTTVEXZIEEK-SANMLTNESA-N 1 1 544.700 5.460 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccc(OC)c(OC)c3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000100377424 554360676 /nfs/dbraw/zinc/36/06/76/554360676.db2.gz UVNBKLJOLBIIDC-HHHXNRCGSA-N 1 1 560.699 5.242 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccc(OC)c(OC)c3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000100377424 554360678 /nfs/dbraw/zinc/36/06/78/554360678.db2.gz UVNBKLJOLBIIDC-HHHXNRCGSA-N 1 1 560.699 5.242 40 0 KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3N(C)CC2 ZINC000057681178 554364288 /nfs/dbraw/zinc/36/42/88/554364288.db2.gz LFFQVHXIFJLJSP-WUFINQPMSA-N 1 1 594.708 6.556 40 0 in-vitro KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[NH+](C)[C@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[N@@H+](C)CC2 ZINC000057681178 554364284 /nfs/dbraw/zinc/36/42/84/554364284.db2.gz LFFQVHXIFJLJSP-WUFINQPMSA-N 1 1 594.708 6.556 40 0 in-vitro KKABMO O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000059331803 554391454 /nfs/dbraw/zinc/39/14/54/554391454.db2.gz WKDBDCURTMOFGQ-UHFFFAOYSA-N 1 1 520.718 5.567 40 0 KKABMO CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000059559084 554407170 /nfs/dbraw/zinc/40/71/70/554407170.db2.gz JKQKVCCCURUKIO-UHFFFAOYSA-N 1 1 506.647 5.064 40 0 KKABMO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059929101 554477364 /nfs/dbraw/zinc/47/73/64/554477364.db2.gz HNRMCUXYOGACHR-UHFFFAOYSA-N 1 1 587.717 5.105 40 0 KKABMO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000059930141 554479360 /nfs/dbraw/zinc/47/93/60/554479360.db2.gz WXAGDJMTKUMTPW-HKBQPEDESA-N 1 1 618.199 5.562 40 0 KKABMO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000059930145 554479427 /nfs/dbraw/zinc/47/94/27/554479427.db2.gz WXAGDJMTKUMTPW-WJOKGBTCSA-N 1 1 618.199 5.562 40 0 KKABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)cc2)C1 ZINC000060028168 554490749 /nfs/dbraw/zinc/49/07/49/554490749.db2.gz CQXKZDYHZTYQPP-SFHVURJKSA-N 1 1 532.493 6.278 40 0 KKABMO C[N@H+](Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1)Cc1ccccc1 ZINC000067870963 554534145 /nfs/dbraw/zinc/53/41/45/554534145.db2.gz XHVIOENEUOYPIF-NSOVKSMOSA-N 1 1 656.828 5.619 40 0 biogenic,in-vitro KKABMO C[N@@H+](Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1)Cc1ccccc1 ZINC000067870963 554534148 /nfs/dbraw/zinc/53/41/48/554534148.db2.gz XHVIOENEUOYPIF-NSOVKSMOSA-N 1 1 656.828 5.619 40 0 biogenic,in-vitro KKABMO COc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000101215450 554681180 /nfs/dbraw/zinc/68/11/80/554681180.db2.gz DPVJANYEZOYTGK-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1 ZINC000101215486 554681438 /nfs/dbraw/zinc/68/14/38/554681438.db2.gz XMDNVDLKCRWCLQ-LFIBNONCSA-N 1 1 534.063 6.411 40 0 KKABMO O=C(c1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000101215647 554681511 /nfs/dbraw/zinc/68/15/11/554681511.db2.gz FILPVLMLELFOAV-UHFFFAOYSA-N 1 1 546.433 6.496 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccccc3OC)CC2)cc1 ZINC000101215849 554682001 /nfs/dbraw/zinc/68/20/01/554682001.db2.gz SECVEWQRQITEFK-UHFFFAOYSA-N 1 1 563.658 5.222 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000101215878 554682248 /nfs/dbraw/zinc/68/22/48/554682248.db2.gz DKALCXCPBRIJJW-UHFFFAOYSA-N 1 1 593.684 5.474 40 0 KKABMO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc(OC)c1OC ZINC000101215990 554682384 /nfs/dbraw/zinc/68/23/84/554682384.db2.gz JBXZHXWWANBGKO-UHFFFAOYSA-N 1 1 563.658 5.384 40 0 KKABMO O=C(/C=C/c1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216110 554682661 /nfs/dbraw/zinc/68/26/61/554682661.db2.gz OVSZOJHLFTYWIK-NTCAYCPXSA-N 1 1 538.026 6.242 40 0 KKABMO CC(C)(C)c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000101216278 554683224 /nfs/dbraw/zinc/68/32/24/554683224.db2.gz OMNBDMIYUMHAHA-UHFFFAOYSA-N 1 1 550.106 7.001 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000101216345 554683367 /nfs/dbraw/zinc/68/33/67/554683367.db2.gz GIJRIBXXXCTQTO-NTCAYCPXSA-N 1 1 550.062 6.112 40 0 KKABMO O=C(/C=C/c1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216360 554683386 /nfs/dbraw/zinc/68/33/86/554683386.db2.gz LEBQTWKJSGWEOH-SDNWHVSQSA-N 1 1 538.026 6.242 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1 ZINC000101216678 554684194 /nfs/dbraw/zinc/68/41/94/554684194.db2.gz NXBYBTVJKQRQFW-DTQAZKPQSA-N 1 1 550.062 6.112 40 0 KKABMO CCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)cc1 ZINC000101216622 554684272 /nfs/dbraw/zinc/68/42/72/554684272.db2.gz WTZQVTUJMOIWDJ-UHFFFAOYSA-N 1 1 533.632 5.457 40 0 KKABMO O[C@H](CN1CC[NH+](C[C@H](O)CN2c3ccccc3Sc3ccccc32)CC1)CN1c2ccccc2Sc2ccccc21 ZINC000101221436 554687104 /nfs/dbraw/zinc/68/71/04/554687104.db2.gz HZBNOESYQVYTCE-WMPKNSHKSA-N 1 1 596.822 5.932 40 0 KKABMO O[C@@H](CN1CC[NH+](C[C@@H](O)CN2c3ccccc3Sc3ccccc32)CC1)CN1c2ccccc2Sc2ccccc21 ZINC000101221436 554687107 /nfs/dbraw/zinc/68/71/07/554687107.db2.gz HZBNOESYQVYTCE-WMPKNSHKSA-N 1 1 596.822 5.932 40 0 KKABMO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(OC(C)C)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000102370289 554916173 /nfs/dbraw/zinc/91/61/73/554916173.db2.gz YEKWPWNFSXDCDC-QWGWHRCQSA-N 1 1 556.062 5.450 40 0 KKABMO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(OC(C)C)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000102370289 554916177 /nfs/dbraw/zinc/91/61/77/554916177.db2.gz YEKWPWNFSXDCDC-QWGWHRCQSA-N 1 1 556.062 5.450 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288036 571361555 /nfs/dbraw/zinc/36/15/55/571361555.db2.gz QYTFWAQAXDFUST-LRXFEKEMSA-N 1 1 623.536 7.764 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288023 571361587 /nfs/dbraw/zinc/36/15/87/571361587.db2.gz GCVAVYPQFCUTGS-YUIGLEDNSA-N 1 1 584.672 6.466 40 0 KKABMO COc1ccc(C(O)=C2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103529016 571361701 /nfs/dbraw/zinc/36/17/01/571361701.db2.gz SUJODGZTLOJDDP-NGTMZHBCSA-N 1 1 557.606 5.081 40 0 KKABMO COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000222616506 571377015 /nfs/dbraw/zinc/37/70/15/571377015.db2.gz KNJQJGYLAFJUFP-UHFFFAOYSA-N 1 1 559.132 5.039 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccc(Cl)cc2)cc1 ZINC000104614393 571381824 /nfs/dbraw/zinc/38/18/24/571381824.db2.gz RRJMPLBAPAXBIX-UHFFFAOYSA-N 1 1 588.173 5.773 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1Cl ZINC000222741213 571391977 /nfs/dbraw/zinc/39/19/77/571391977.db2.gz HSYSZNSMWPEZRR-UHFFFAOYSA-N 1 1 559.475 5.258 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000105318085 571400571 /nfs/dbraw/zinc/40/05/71/571400571.db2.gz DZJNLDSVFWWCJD-UHFFFAOYSA-N 1 1 533.912 6.096 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000105318193 571400658 /nfs/dbraw/zinc/40/06/58/571400658.db2.gz FPLGNWWAOZUHFL-UHFFFAOYSA-N 1 1 599.971 7.356 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(Br)cc1 ZINC000105318252 571400727 /nfs/dbraw/zinc/40/07/27/571400727.db2.gz AGLHAQKNGBNPQH-UHFFFAOYSA-N 1 1 527.463 5.037 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000105318189 571400743 /nfs/dbraw/zinc/40/07/43/571400743.db2.gz LZQLVYNEGGCZBF-UHFFFAOYSA-N 1 1 609.977 6.812 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 ZINC000105318834 571401099 /nfs/dbraw/zinc/40/10/99/571401099.db2.gz CUUUOLPHSWVRSN-WEVVVXLNSA-N 1 1 549.911 6.185 40 0 KKABMO O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222854132 571405904 /nfs/dbraw/zinc/40/59/04/571405904.db2.gz JZQWRDBLEQXDSY-UHFFFAOYSA-N 1 1 529.106 5.050 40 0 KKABMO C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1)c1ccccc1 ZINC000222860202 571406761 /nfs/dbraw/zinc/40/67/61/571406761.db2.gz NAYJEQBZVJASBF-FQEVSTJZSA-N 1 1 537.085 5.089 40 0 KKABMO COc1ccc(C)cc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000106379089 571412295 /nfs/dbraw/zinc/41/22/95/571412295.db2.gz ZQZXKSBRLGTWGW-UHFFFAOYSA-N 1 1 583.754 5.441 40 0 KKABMO COc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000106379450 571412316 /nfs/dbraw/zinc/41/23/16/571412316.db2.gz FZNPQSZDRDKZRC-UHFFFAOYSA-N 1 1 590.145 5.478 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C)c(Cl)c2)cc1 ZINC000107257492 571419937 /nfs/dbraw/zinc/41/99/37/571419937.db2.gz DDUSAESQBNFNCE-UHFFFAOYSA-N 1 1 588.173 6.086 40 0 KKABMO Cc1cccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000107377584 571419975 /nfs/dbraw/zinc/41/99/75/571419975.db2.gz BDGWKIZKZJGUEU-UHFFFAOYSA-N 1 1 539.701 5.124 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2C)c1 ZINC000110288319 571431035 /nfs/dbraw/zinc/43/10/35/571431035.db2.gz GJRCRCIBCNOGMS-UHFFFAOYSA-N 1 1 539.701 5.652 40 0 KKABMO C[C@@H]1Cc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000215877834 571586839 /nfs/dbraw/zinc/58/68/39/571586839.db2.gz DQQPSTUPUIHHCN-XMMPIXPASA-N 1 1 586.157 6.027 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CSc1ccccc1 ZINC000224655468 571596611 /nfs/dbraw/zinc/59/66/11/571596611.db2.gz OWQHFWZZUJILNU-UHFFFAOYSA-N 1 1 522.714 6.925 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2Cl)c1 ZINC000224663609 571598536 /nfs/dbraw/zinc/59/85/36/571598536.db2.gz JYDWHWRNUSMINJ-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO 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/nfs/dbraw/zinc/02/86/60/1071028660.db2.gz WBOMSCBLJKUOAZ-NDEPHWFRSA-N 1 1 514.066 5.037 40 0 KKABMO Cc1cnn(CCOc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 ZINC000585273690 1071033645 /nfs/dbraw/zinc/03/36/45/1071033645.db2.gz QJDDTAAYKIQQOE-AREMUKBSSA-N 1 1 504.458 5.373 40 0 KKABMO Cc1ccc(=O)n(CCCOc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 ZINC000585280544 1071035718 /nfs/dbraw/zinc/03/57/18/1071035718.db2.gz PLDZDMXCBVEKJG-GDLZYMKVSA-N 1 1 545.507 5.729 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCN1CCCCCC1=O ZINC000585279911 1071037886 /nfs/dbraw/zinc/03/78/86/1071037886.db2.gz HGPPGHWZLJQDIB-HKBQPEDESA-N 1 1 542.692 5.456 40 0 KKABMO Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCCCN4CCCCC4=O)cc3)C2)cc(C)c1Cl ZINC000585279933 1071037933 /nfs/dbraw/zinc/03/79/33/1071037933.db2.gz HXNFMZFRMILHDZ-GDLZYMKVSA-N 1 1 515.094 5.144 40 0 KKABMO O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408705034 1071436275 /nfs/dbraw/zinc/43/62/75/1071436275.db2.gz XHKOBJNLCDDVDX-NDEPHWFRSA-N 1 1 506.071 5.072 40 0 KKABMO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000408703932 1071442016 /nfs/dbraw/zinc/44/20/16/1071442016.db2.gz WHUNDLUBOIKAHI-UHFFFAOYSA-N 1 1 571.768 5.781 40 0 KKABMO COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1 ZINC000408700452 1071455295 /nfs/dbraw/zinc/45/52/95/1071455295.db2.gz GFZBEUSCUWHFSF-LJAQVGFWSA-N 1 1 575.775 5.153 40 0 KKABMO O=C(c1ccccc1Cl)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000408969837 1071458108 /nfs/dbraw/zinc/45/81/08/1071458108.db2.gz VIPKBVAPXGPCCG-UHFFFAOYSA-N 1 1 502.058 5.126 40 0 KKABMO C[C@H](C[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)N[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734116 1071567651 /nfs/dbraw/zinc/56/76/51/1071567651.db2.gz KIITYECIVFWLRE-HBTXSTMGSA-N 1 1 561.513 6.621 40 0 KKABMO C[C@H](CN[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734116 1071567655 /nfs/dbraw/zinc/56/76/55/1071567655.db2.gz KIITYECIVFWLRE-HBTXSTMGSA-N 1 1 561.513 6.621 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1cccc(F)c1 ZINC000409372919 1072644486 /nfs/dbraw/zinc/64/44/86/1072644486.db2.gz QIXHBSBYBKFZRZ-UHFFFAOYSA-N 1 1 529.475 5.669 40 0 KKABMO Fc1ccc(COc2c(Br)cc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)cc1 ZINC000409370594 1072653979 /nfs/dbraw/zinc/65/39/79/1072653979.db2.gz BKMFDFWZFQGPCO-UHFFFAOYSA-N 1 1 578.345 6.423 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000409391458 1072727973 /nfs/dbraw/zinc/72/79/73/1072727973.db2.gz ZGAXUOXWGCFMPP-UHFFFAOYSA-N 1 1 569.727 5.133 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000409409561 1072810534 /nfs/dbraw/zinc/81/05/34/1072810534.db2.gz IAFFWHLWQNLUOI-UHFFFAOYSA-N 1 1 587.717 5.354 40 0 KKABMO O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409226403 1072974125 /nfs/dbraw/zinc/97/41/25/1072974125.db2.gz NQNJDBLJMBSZCP-UHFFFAOYSA-N 1 1 567.755 5.074 40 0 KKABMO Cc1ccc(C[N@H+]2CC[C@H]3CC(=O)N(CC4CCC(F)(F)CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)s1 ZINC001534612857 1073172450 /nfs/dbraw/zinc/17/24/50/1073172450.db2.gz ODMITEBSEQUJEK-GNKBHMEESA-N 1 1 540.761 5.736 40 0 KKABMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](Cc4ccc(C)s4)CC[C@H]3CC2=O)cc1 ZINC001534613166 1073172459 /nfs/dbraw/zinc/17/24/59/1073172459.db2.gz QFDHWUMOHMFSFC-ZEZDXWPOSA-N 1 1 542.786 5.162 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccc(Cl)c(F)c3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534613726 1073173274 /nfs/dbraw/zinc/17/32/74/1073173274.db2.gz XANAQQTXKZIVSR-DPZBCOQUSA-N 1 1 573.140 6.159 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(Cl)ccc1C ZINC000409268993 1073281675 /nfs/dbraw/zinc/28/16/75/1073281675.db2.gz CNQGLFGLEXFZKX-UHFFFAOYSA-N 1 1 538.113 5.558 40 0 KKABMO C[N@@H+]1CC2=C(C1)C(N(C(=O)c1ccc(-c3ccccc3)cc1)C(=O)c1ccc(-c3ccccc3)cc1)=NCN2 ZINC000019366724 193882298 /nfs/dbraw/zinc/88/22/98/193882298.db2.gz JDKDUKISGKMCGT-UHFFFAOYSA-N 1 1 512.613 5.462 40 0 KKABMO C[N@H+]1CC2=C(C1)C(N(C(=O)c1ccc(-c3ccccc3)cc1)C(=O)c1ccc(-c3ccccc3)cc1)=NCN2 ZINC000019366724 193882302 /nfs/dbraw/zinc/88/23/02/193882302.db2.gz JDKDUKISGKMCGT-UHFFFAOYSA-N 1 1 512.613 5.462 40 0 KKABMO O=C(NC1CCCCC1)[C@@H](c1cccs1)N(CCC[NH+]1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000000885647 551557621 /nfs/dbraw/zinc/55/76/21/551557621.db2.gz TUOLZOXQZKPVMM-MUUNZHRXSA-N 1 1 534.726 5.098 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374786 551654971 /nfs/dbraw/zinc/65/49/71/551654971.db2.gz HNVBAKZKCDHRNE-MHZLTWQESA-N 1 1 500.647 5.052 40 0 KKABMO COc1cc2c(cc1Br)n(C)c(CSc1ccccc1)c2C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000001443817 551673784 /nfs/dbraw/zinc/67/37/84/551673784.db2.gz NAVMPLCPIZGSGQ-UHFFFAOYSA-N 1 1 564.549 6.200 40 0 KKABMO COc1ccc(OCCC[N@@H+](C)CCOc2ccc3c(c2)OCO3)c([C@H]2Sc3ccccc3N(C)C2=O)c1 ZINC000001555138 551684226 /nfs/dbraw/zinc/68/42/26/551684226.db2.gz RKXVEXUAWGRFNP-MUUNZHRXSA-N 1 1 536.650 5.013 40 0 KKABMO O=C(C[NH+]1CCC(n2c3ccc(F)cc3nc2C(F)(F)F)CC1)Nc1ccccc1Oc1ccccc1 ZINC000004398504 552458778 /nfs/dbraw/zinc/45/87/78/552458778.db2.gz YOPKOKMSNLFQMZ-UHFFFAOYSA-N 1 1 512.507 6.262 40 0 KKABMO COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CCCCCC[C@@H]3C[N@@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)CN1CC2 ZINC000005411686 552501432 /nfs/dbraw/zinc/50/14/32/552501432.db2.gz BQHXKFJBKHOUMF-ZDIDPRFDSA-N 1 1 604.788 5.738 40 0 KKABMO COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CCCCCC[C@@H]3C[N@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4CC3=O)CN1CC2 ZINC000005411686 552501433 /nfs/dbraw/zinc/50/14/33/552501433.db2.gz BQHXKFJBKHOUMF-ZDIDPRFDSA-N 1 1 604.788 5.738 40 0 KKABMO CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(F)cc4)c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1 ZINC000006166800 552556877 /nfs/dbraw/zinc/55/68/77/552556877.db2.gz UWKWIDSPUUXKAL-UHFFFAOYSA-N 1 1 597.605 8.291 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196796 552568849 /nfs/dbraw/zinc/56/88/49/552568849.db2.gz PSPWXEWYNLITOG-SANMLTNESA-N 1 1 504.679 5.554 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196796 552568852 /nfs/dbraw/zinc/56/88/52/552568852.db2.gz PSPWXEWYNLITOG-SANMLTNESA-N 1 1 504.679 5.554 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196859 552569124 /nfs/dbraw/zinc/56/91/24/552569124.db2.gz LAAMASSPSGGGFW-MHZLTWQESA-N 1 1 530.648 5.236 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196859 552569126 /nfs/dbraw/zinc/56/91/26/552569126.db2.gz LAAMASSPSGGGFW-MHZLTWQESA-N 1 1 530.648 5.236 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@@H]2C[C@@H]3C[N@@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000008614383 553101978 /nfs/dbraw/zinc/10/19/78/553101978.db2.gz BNDUDIBOEIONRT-CXNRXUNXSA-N 1 1 604.744 5.551 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@@H]2C[C@@H]3C[N@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000008614383 553101981 /nfs/dbraw/zinc/10/19/81/553101981.db2.gz BNDUDIBOEIONRT-CXNRXUNXSA-N 1 1 604.744 5.551 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 ZINC000008898223 553180217 /nfs/dbraw/zinc/18/02/17/553180217.db2.gz QBPVTZJBOYPDHZ-DHZHZOJOSA-N 1 1 515.466 5.532 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000009063327 553205285 /nfs/dbraw/zinc/20/52/85/553205285.db2.gz RIZRHXFABLWHSG-UHFFFAOYSA-N 1 1 528.074 5.309 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064533 553444299 /nfs/dbraw/zinc/44/42/99/553444299.db2.gz WYACRMMWNFEAMM-SANMLTNESA-N 1 1 530.673 5.061 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064954 553444384 /nfs/dbraw/zinc/44/43/84/553444384.db2.gz AROWPMAPHTUOKK-GDLZYMKVSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064954 553444385 /nfs/dbraw/zinc/44/43/85/553444385.db2.gz AROWPMAPHTUOKK-GDLZYMKVSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065286 553444653 /nfs/dbraw/zinc/44/46/53/553444653.db2.gz RPUDDLVWBDBFBL-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013065286 553444656 /nfs/dbraw/zinc/44/46/56/553444656.db2.gz RPUDDLVWBDBFBL-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495854 553462729 /nfs/dbraw/zinc/46/27/29/553462729.db2.gz YJAMMGGPDXOKNX-SANMLTNESA-N 1 1 502.663 5.254 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495854 553462731 /nfs/dbraw/zinc/46/27/31/553462731.db2.gz YJAMMGGPDXOKNX-SANMLTNESA-N 1 1 502.663 5.254 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495852 553462785 /nfs/dbraw/zinc/46/27/85/553462785.db2.gz XZFPGQJPKAKPDW-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495852 553462787 /nfs/dbraw/zinc/46/27/87/553462787.db2.gz XZFPGQJPKAKPDW-GDLZYMKVSA-N 1 1 520.681 5.570 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495856 553463106 /nfs/dbraw/zinc/46/31/06/553463106.db2.gz IHGYKRZHFIGKKI-MHZLTWQESA-N 1 1 500.647 5.224 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495856 553463107 /nfs/dbraw/zinc/46/31/07/553463107.db2.gz IHGYKRZHFIGKKI-MHZLTWQESA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495912 553463259 /nfs/dbraw/zinc/46/32/59/553463259.db2.gz JKDMVFJSQOIPJH-HHHXNRCGSA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495912 553463260 /nfs/dbraw/zinc/46/32/60/553463260.db2.gz JKDMVFJSQOIPJH-HHHXNRCGSA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495938 553463308 /nfs/dbraw/zinc/46/33/08/553463308.db2.gz BRIMPPVCHOOADO-AREMUKBSSA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495938 553463309 /nfs/dbraw/zinc/46/33/09/553463309.db2.gz BRIMPPVCHOOADO-AREMUKBSSA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495933 553463317 /nfs/dbraw/zinc/46/33/17/553463317.db2.gz SEDGHEAMXAEGNJ-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495933 553463319 /nfs/dbraw/zinc/46/33/19/553463319.db2.gz SEDGHEAMXAEGNJ-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495939 553463382 /nfs/dbraw/zinc/46/33/82/553463382.db2.gz BRIMPPVCHOOADO-SANMLTNESA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495939 553463384 /nfs/dbraw/zinc/46/33/84/553463384.db2.gz BRIMPPVCHOOADO-SANMLTNESA-N 1 1 500.691 5.781 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013495961 553463585 /nfs/dbraw/zinc/46/35/85/553463585.db2.gz VPYPBWCAIMNVPU-MUUNZHRXSA-N 1 1 526.641 5.059 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013495961 553463586 /nfs/dbraw/zinc/46/35/86/553463586.db2.gz VPYPBWCAIMNVPU-MUUNZHRXSA-N 1 1 526.641 5.059 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495972 553463613 /nfs/dbraw/zinc/46/36/13/553463613.db2.gz NWRSROMWHLWKOH-AREMUKBSSA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495972 553463614 /nfs/dbraw/zinc/46/36/14/553463614.db2.gz NWRSROMWHLWKOH-AREMUKBSSA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495949 553463617 /nfs/dbraw/zinc/46/36/17/553463617.db2.gz ZGGIZSTUNXZYPZ-MHZLTWQESA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495949 553463618 /nfs/dbraw/zinc/46/36/18/553463618.db2.gz ZGGIZSTUNXZYPZ-MHZLTWQESA-N 1 1 510.642 5.277 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495970 553463620 /nfs/dbraw/zinc/46/36/20/553463620.db2.gz JWYFDFTTWXBOPL-RUZDIDTESA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495970 553463622 /nfs/dbraw/zinc/46/36/22/553463622.db2.gz JWYFDFTTWXBOPL-RUZDIDTESA-N 1 1 532.689 5.181 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 ZINC000013565013 553472719 /nfs/dbraw/zinc/47/27/19/553472719.db2.gz YKHYFKMGJPZBOI-UHFFFAOYSA-N 1 1 506.647 5.664 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000014277147 553509968 /nfs/dbraw/zinc/50/99/68/553509968.db2.gz QQFIPAMMJDGNKJ-VGOFMYFVSA-N 1 1 509.050 5.328 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(OCc2ccccc2)cc1 ZINC000014291045 553511606 /nfs/dbraw/zinc/51/16/06/553511606.db2.gz OWLIKACGZYLENP-UHFFFAOYSA-N 1 1 512.053 6.494 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 ZINC000014291073 553511646 /nfs/dbraw/zinc/51/16/46/553511646.db2.gz XEGMNHUDVQIDFA-UXBLZVDNSA-N 1 1 504.845 6.701 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 ZINC000016681575 553572023 /nfs/dbraw/zinc/57/20/23/553572023.db2.gz XXCGSKAISIQYCB-UHFFFAOYSA-N 1 1 509.075 5.188 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2Cl)CC1 ZINC000016681555 553572034 /nfs/dbraw/zinc/57/20/34/553572034.db2.gz HGCSFBCUDAXABF-UHFFFAOYSA-N 1 1 516.292 5.025 40 0 KKABMO CN(c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000020239623 553625646 /nfs/dbraw/zinc/62/56/46/553625646.db2.gz ANZNFYSBWYPEHK-UHFFFAOYSA-N 1 1 525.674 5.059 40 0 KKABMO CC[C@@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000072131183 553642647 /nfs/dbraw/zinc/64/26/47/553642647.db2.gz JMEJQHYFAQMBKZ-MGBGTMOVSA-N 1 1 541.691 8.185 40 0 in-vitro KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000020109379 553692622 /nfs/dbraw/zinc/69/26/22/553692622.db2.gz GWUOSTLCABNSJV-PMERELPUSA-N 1 1 520.681 5.516 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000020109379 553692625 /nfs/dbraw/zinc/69/26/25/553692625.db2.gz GWUOSTLCABNSJV-PMERELPUSA-N 1 1 520.681 5.516 40 0 KKABMO O=C(Nc1cccc(Cl)c1)OCC[NH+](CCOC(=O)Nc1cccc(Cl)c1)Cc1ccccc1 ZINC000090636117 553695228 /nfs/dbraw/zinc/69/52/28/553695228.db2.gz NOXGAQFGZLIAOC-UHFFFAOYSA-N 1 1 502.398 6.293 40 0 KKABMO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12 ZINC000097956567 553839800 /nfs/dbraw/zinc/83/98/00/553839800.db2.gz WPPQNQIKKSVHIQ-RJYGDKEGSA-N 1 1 548.042 5.816 40 0 KKABMO Cc1cc(Cl)cc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12 ZINC000097956567 553839802 /nfs/dbraw/zinc/83/98/02/553839802.db2.gz WPPQNQIKKSVHIQ-RJYGDKEGSA-N 1 1 548.042 5.816 40 0 KKABMO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2C)cc1 ZINC000100094405 554215085 /nfs/dbraw/zinc/21/50/85/554215085.db2.gz ORQYVVSAYXHDEJ-UHFFFAOYSA-N 1 1 539.701 5.652 40 0 KKABMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000036628191 554228116 /nfs/dbraw/zinc/22/81/16/554228116.db2.gz COPPWMURPCKHKY-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO Cc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000036628270 554228471 /nfs/dbraw/zinc/22/84/71/554228471.db2.gz BSTIAMXIRBMXDG-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO O=C(/C=C/c1ccccc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000036628301 554228493 /nfs/dbraw/zinc/22/84/93/554228493.db2.gz HYTOGNDSWZQVAO-LFIBNONCSA-N 1 1 503.581 5.589 40 0 KKABMO COc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)c1 ZINC000036628380 554228910 /nfs/dbraw/zinc/22/89/10/554228910.db2.gz CNYHBQKPXBSHBH-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000036628423 554229016 /nfs/dbraw/zinc/22/90/16/554229016.db2.gz SUPHFMYKEAQAGC-UHFFFAOYSA-N 1 1 529.688 6.656 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000036628503 554229218 /nfs/dbraw/zinc/22/92/18/554229218.db2.gz BVXZUROSZZQYDA-UHFFFAOYSA-N 1 1 507.569 5.198 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)C[N@H+](C)[C@H](C2)C5)OCO4)CCN1C ZINC000100225661 554252944 /nfs/dbraw/zinc/25/29/44/554252944.db2.gz PJTHAYICCMHLCE-PXJZQJOASA-N 1 1 606.719 6.701 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)C[N@@H+](C)[C@H](C2)C5)OCO4)CCN1C ZINC000100225661 554252945 /nfs/dbraw/zinc/25/29/45/554252945.db2.gz PJTHAYICCMHLCE-PXJZQJOASA-N 1 1 606.719 6.701 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@H+](C)[C@@H]5C2)OCO4)CCN1C ZINC000038147300 554270131 /nfs/dbraw/zinc/27/01/31/554270131.db2.gz YVPXVXANRNDGTA-FQLXRVMXSA-N 1 1 606.719 6.874 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@@H]5C2)OCO4)CCN1C ZINC000038147300 554270128 /nfs/dbraw/zinc/27/01/28/554270128.db2.gz YVPXVXANRNDGTA-FQLXRVMXSA-N 1 1 606.719 6.874 40 0 KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2 ZINC000040163548 554282720 /nfs/dbraw/zinc/28/27/20/554282720.db2.gz XGEAUXVPBXUBKN-VSGBNLITSA-N 1 1 594.708 6.556 40 0 biogenic,in-vitro KKABMO CC[NH+](CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1c[nH]c2ccccc21 ZINC000100330455 554313004 /nfs/dbraw/zinc/31/30/04/554313004.db2.gz DCYGJIFRTNIZBF-WJOKGBTCSA-N 1 1 561.771 5.721 40 0 KKABMO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000054218313 554349080 /nfs/dbraw/zinc/34/90/80/554349080.db2.gz DDMGTIOYMCEUEO-NDEPHWFRSA-N 1 1 515.679 6.521 40 0 KKABMO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000054218315 554349104 /nfs/dbraw/zinc/34/91/04/554349104.db2.gz DDMGTIOYMCEUEO-MUUNZHRXSA-N 1 1 515.679 6.521 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369425 554355502 /nfs/dbraw/zinc/35/55/02/554355502.db2.gz TYADLSSGGALUFD-MHZLTWQESA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369425 554355504 /nfs/dbraw/zinc/35/55/04/554355504.db2.gz TYADLSSGGALUFD-MHZLTWQESA-N 1 1 544.700 5.541 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100376983 554360212 /nfs/dbraw/zinc/36/02/12/554360212.db2.gz JNBKROUYCWSQMO-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100376983 554360216 /nfs/dbraw/zinc/36/02/16/554360216.db2.gz JNBKROUYCWSQMO-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1 ZINC000100381001 554363076 /nfs/dbraw/zinc/36/30/76/554363076.db2.gz YBBLMZNXSOYXAC-UHFFFAOYSA-N 1 1 531.907 5.524 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3OC)cc2Cl)CC1 ZINC000100382186 554363771 /nfs/dbraw/zinc/36/37/71/554363771.db2.gz RZXLHKWZUHYILM-UHFFFAOYSA-N 1 1 531.676 5.268 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059331787 554391285 /nfs/dbraw/zinc/39/12/85/554391285.db2.gz LNZHQOMRKNUPPS-VGOFMYFVSA-N 1 1 525.505 5.842 40 0 KKABMO CCc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059785694 554430277 /nfs/dbraw/zinc/43/02/77/554430277.db2.gz DEXFPUZLJYSAEO-JEAVRDQXSA-N 1 1 527.624 5.417 40 0 KKABMO CCc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059785523 554430433 /nfs/dbraw/zinc/43/04/33/554430433.db2.gz QYQDPBFSISDNBS-RYJMLKPZSA-N 1 1 527.624 5.417 40 0 KKABMO COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)cc2)c1 ZINC000059885888 554465415 /nfs/dbraw/zinc/46/54/15/554465415.db2.gz RVUQEARBCPUPNG-UHFFFAOYSA-N 1 1 557.672 5.315 40 0 KKABMO COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)cc2)c1 ZINC000059885888 554465412 /nfs/dbraw/zinc/46/54/12/554465412.db2.gz RVUQEARBCPUPNG-UHFFFAOYSA-N 1 1 557.672 5.315 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059888225 554470704 /nfs/dbraw/zinc/47/07/04/554470704.db2.gz YIVMUNPNZUQVEC-UHFFFAOYSA-N 1 1 576.516 6.061 40 0 KKABMO O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000059923652 554473769 /nfs/dbraw/zinc/47/37/69/554473769.db2.gz RFARYEKSTDLBKD-UHFFFAOYSA-N 1 1 546.092 5.688 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059923595 554473782 /nfs/dbraw/zinc/47/37/82/554473782.db2.gz ZFUYCPMJGXYQOW-UHFFFAOYSA-N 1 1 550.684 5.815 40 0 KKABMO Cc1ccc(CN(c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)S(C)(=O)=O)cc1 ZINC000059928329 554476425 /nfs/dbraw/zinc/47/64/25/554476425.db2.gz PBQMNUUBYSWERQ-UHFFFAOYSA-N 1 1 583.754 5.274 40 0 KKABMO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059928496 554476681 /nfs/dbraw/zinc/47/66/81/554476681.db2.gz GTHDVXOUTLPLBI-UHFFFAOYSA-N 1 1 604.172 5.619 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000060016248 554486975 /nfs/dbraw/zinc/48/69/75/554486975.db2.gz HJRNZLUCWSUGIK-UHFFFAOYSA-N 1 1 563.001 5.365 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000060016541 554487823 /nfs/dbraw/zinc/48/78/23/554487823.db2.gz VOQFCYRLUXNLJH-UHFFFAOYSA-N 1 1 543.476 5.308 40 0 KKABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028501 554492958 /nfs/dbraw/zinc/49/29/58/554492958.db2.gz CQWXAVSSLWHTGB-GOSISDBHSA-N 1 1 566.045 6.644 40 0 KKABMO CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccco1 ZINC000064373446 554510823 /nfs/dbraw/zinc/51/08/23/554510823.db2.gz MYKURCFTIZBVPS-YQYWPLEPSA-N 1 1 574.718 6.089 40 0 KKABMO Cc1cc2oc(=O)cc(C)c2cc1OC[C@H](C[NH+]1CCN(c2ccccc2)CC1)OC(=O)Nc1cccc(Cl)c1 ZINC000100983789 554548261 /nfs/dbraw/zinc/54/82/61/554548261.db2.gz JVXPLIGDKBDKFL-SANMLTNESA-N 1 1 562.066 5.882 40 0 KKABMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101064448 554571792 /nfs/dbraw/zinc/57/17/92/554571792.db2.gz JLEJNNHBBFNPSP-SMVSGJMUSA-N 1 1 556.460 5.081 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101064452 554571797 /nfs/dbraw/zinc/57/17/97/554571797.db2.gz FKAMQLIXAPDCRK-CCXYNAMNSA-N 1 1 562.851 5.117 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101064452 554571799 /nfs/dbraw/zinc/57/17/99/554571799.db2.gz FKAMQLIXAPDCRK-CCXYNAMNSA-N 1 1 562.851 5.117 40 0 KKABMO O=C(c1ccccc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215506 554681371 /nfs/dbraw/zinc/68/13/71/554681371.db2.gz QMPAYAATGMBHRB-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO O=C(c1cccc(Cl)c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215512 554681400 /nfs/dbraw/zinc/68/14/00/554681400.db2.gz WSDTWMHBUFMHOG-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1OC ZINC000101215587 554681407 /nfs/dbraw/zinc/68/14/07/554681407.db2.gz ZZHASBNBLZOARA-OQLLNIDSSA-N 1 1 580.088 6.120 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 ZINC000101215696 554681670 /nfs/dbraw/zinc/68/16/70/554681670.db2.gz HYJGQYWNVGMCLY-UHFFFAOYSA-N 1 1 535.623 5.978 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000101215816 554681993 /nfs/dbraw/zinc/68/19/93/554681993.db2.gz VSDNZFHVCVQILD-UHFFFAOYSA-N 1 1 538.051 6.102 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000101215862 554682008 /nfs/dbraw/zinc/68/20/08/554682008.db2.gz LOADZFIYBODEGD-UHFFFAOYSA-N 1 1 602.522 6.521 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1 ZINC000101215854 554682018 /nfs/dbraw/zinc/68/20/18/554682018.db2.gz KQIGKWLMNFFKLK-UHFFFAOYSA-N 1 1 551.622 5.353 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(OC)cc3)CC2)cc1 ZINC000101215851 554682037 /nfs/dbraw/zinc/68/20/37/554682037.db2.gz GRXQRPXAVAPYSP-UHFFFAOYSA-N 1 1 563.658 5.222 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1 ZINC000101216014 554682394 /nfs/dbraw/zinc/68/23/94/554682394.db2.gz SZXLULGRIRDXAF-DTQAZKPQSA-N 1 1 534.063 6.411 40 0 KKABMO CCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000101216081 554682680 /nfs/dbraw/zinc/68/26/80/554682680.db2.gz FFOJOVNUMHGLPS-UHFFFAOYSA-N 1 1 538.051 6.102 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216113 554682687 /nfs/dbraw/zinc/68/26/87/554682687.db2.gz VGPSOQRYZSMXBM-NTCAYCPXSA-N 1 1 554.481 6.756 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1 ZINC000101216153 554682857 /nfs/dbraw/zinc/68/28/57/554682857.db2.gz QWZSBLYEMOCUDZ-UHFFFAOYSA-N 1 1 542.470 6.665 40 0 KKABMO COc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 ZINC000101216180 554682903 /nfs/dbraw/zinc/68/29/03/554682903.db2.gz WOVGSRWLTFNQLD-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO O=C(c1cccc(Cl)c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216267 554683202 /nfs/dbraw/zinc/68/32/02/554683202.db2.gz XMCIBKFGQJMOQN-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO CCCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308943 555357409 /nfs/dbraw/zinc/35/74/09/555357409.db2.gz SNYJBURTIYPEDF-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308943 555357414 /nfs/dbraw/zinc/35/74/14/555357414.db2.gz SNYJBURTIYPEDF-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308955 555357446 /nfs/dbraw/zinc/35/74/46/555357446.db2.gz QKYXNOPQBNBDEM-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308955 555357448 /nfs/dbraw/zinc/35/74/48/555357448.db2.gz QKYXNOPQBNBDEM-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308930 555357506 /nfs/dbraw/zinc/35/75/06/555357506.db2.gz JMKLVSPRGBSJDC-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308930 555357510 /nfs/dbraw/zinc/35/75/10/555357510.db2.gz JMKLVSPRGBSJDC-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308928 555357549 /nfs/dbraw/zinc/35/75/49/555357549.db2.gz JMKLVSPRGBSJDC-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308928 555357552 /nfs/dbraw/zinc/35/75/52/555357552.db2.gz JMKLVSPRGBSJDC-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103513364 555422656 /nfs/dbraw/zinc/42/26/56/555422656.db2.gz XHJJEFWCVZUQMD-NGTMZHBCSA-N 1 1 526.592 5.677 40 0 KKABMO COc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103513364 555422658 /nfs/dbraw/zinc/42/26/58/555422658.db2.gz XHJJEFWCVZUQMD-NGTMZHBCSA-N 1 1 526.592 5.677 40 0 KKABMO COc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103513364 555422659 /nfs/dbraw/zinc/42/26/59/555422659.db2.gz XHJJEFWCVZUQMD-NGTMZHBCSA-N 1 1 526.592 5.677 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[N@H+]2C=Cc4ccccc4[C@@H]32)c(C)c1 ZINC000103531212 555431590 /nfs/dbraw/zinc/43/15/90/555431590.db2.gz UWNPSUUQEKKVKV-XPGKHFPBSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[N@@H+]2C=Cc4ccccc4[C@@H]32)c(C)c1 ZINC000103531212 555431592 /nfs/dbraw/zinc/43/15/92/555431592.db2.gz UWNPSUUQEKKVKV-XPGKHFPBSA-N 1 1 531.534 5.476 40 0 KKABMO COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@H+]1C)Oc1cc(ccc1O)C[C@@H]3N(C)CC2 ZINC000004534118 560198566 /nfs/dbraw/zinc/19/85/66/560198566.db2.gz NGZXDRGWBULKFA-NSOVKSMOSA-N 1 1 594.708 6.556 40 0 in-vitro KKABMO COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@@H]3N(C)CC2 ZINC000004534118 560198567 /nfs/dbraw/zinc/19/85/67/560198567.db2.gz NGZXDRGWBULKFA-NSOVKSMOSA-N 1 1 594.708 6.556 40 0 in-vitro KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287985 571361510 /nfs/dbraw/zinc/36/15/10/571361510.db2.gz SQCZTRWPUIZFTB-YUIGLEDNSA-N 1 1 568.673 6.766 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103287985 571361512 /nfs/dbraw/zinc/36/15/12/571361512.db2.gz SQCZTRWPUIZFTB-YUIGLEDNSA-N 1 1 568.673 6.766 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103287985 571361514 /nfs/dbraw/zinc/36/15/14/571361514.db2.gz SQCZTRWPUIZFTB-YUIGLEDNSA-N 1 1 568.673 6.766 40 0 KKABMO COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1 ZINC000103527984 571361777 /nfs/dbraw/zinc/36/17/77/571361777.db2.gz DEEGGLHMMXTTDS-YUIGLEDNSA-N 1 1 584.672 6.464 40 0 KKABMO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000222556299 571370898 /nfs/dbraw/zinc/37/08/98/571370898.db2.gz PPPNNXYZFMFKGV-QFIPXVFZSA-N 1 1 537.085 5.061 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)CC1 ZINC000105309133 571395451 /nfs/dbraw/zinc/39/54/51/571395451.db2.gz QKHRIAMXGAYYAF-UHFFFAOYSA-N 1 1 561.933 5.533 40 0 KKABMO Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222806088 571400268 /nfs/dbraw/zinc/40/02/68/571400268.db2.gz BGOYUGFYLOAZFT-UHFFFAOYSA-N 1 1 557.047 5.134 40 0 KKABMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Cl ZINC000105318128 571400564 /nfs/dbraw/zinc/40/05/64/571400564.db2.gz MIGHFRJWOZFEMB-UHFFFAOYSA-N 1 1 543.520 5.841 40 0 KKABMO COc1c(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc2ccccc2c1Br ZINC000105318239 571400694 /nfs/dbraw/zinc/40/06/94/571400694.db2.gz HKEKROKVTRPHTD-UHFFFAOYSA-N 1 1 624.004 6.713 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)C(c1ccccc1)c1ccccc1 ZINC000105318171 571400763 /nfs/dbraw/zinc/40/07/63/571400763.db2.gz GTIYNRZIHJHKNN-UHFFFAOYSA-N 1 1 555.147 6.307 40 0 KKABMO COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105318346 571400781 /nfs/dbraw/zinc/40/07/81/571400781.db2.gz AGKQRYYIMARDPB-UHFFFAOYSA-N 1 1 571.516 5.354 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 ZINC000105318810 571401060 /nfs/dbraw/zinc/40/10/60/571401060.db2.gz HDIBYBUGTCJNJJ-UHFFFAOYSA-N 1 1 523.873 5.785 40 0 KKABMO O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105322671 571403108 /nfs/dbraw/zinc/40/31/08/571403108.db2.gz WGSSWSWUVFDPEF-SDNWHVSQSA-N 1 1 566.916 7.881 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222840390 571404352 /nfs/dbraw/zinc/40/43/52/571404352.db2.gz WPYNQKDMANSGJC-UHFFFAOYSA-N 1 1 579.893 5.603 40 0 KKABMO CSc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C)cc2)cc1 ZINC000106727727 571416421 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C=C1[NH+]=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408994316 1070370305 /nfs/dbraw/zinc/37/03/05/1070370305.db2.gz YKGZMXGFPDVBPG-FQEVSTJZSA-N 1 1 522.852 5.312 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OC ZINC000585270528 1071019938 /nfs/dbraw/zinc/01/99/38/1071019938.db2.gz FASRZIIFODZWQA-SSEXGKCCSA-N 1 1 507.675 5.028 40 0 KKABMO O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000585270591 1071018310 /nfs/dbraw/zinc/01/83/10/1071018310.db2.gz GITVBCULQJDSBK-AREMUKBSSA-N 1 1 504.458 5.455 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OC ZINC000585270210 1071020245 /nfs/dbraw/zinc/02/02/45/1071020245.db2.gz CWWWOIJHLUMOJT-PMERELPUSA-N 1 1 542.120 5.599 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OC ZINC000585270561 1071018407 /nfs/dbraw/zinc/01/84/07/1071018407.db2.gz FSAOXUZGKFWCDY-LJAQVGFWSA-N 1 1 562.538 6.026 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1OC ZINC000585270636 1071018684 /nfs/dbraw/zinc/01/86/84/1071018684.db2.gz HLYKTZRKSWCNAJ-HKBQPEDESA-N 1 1 521.702 5.682 40 0 KKABMO CO[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2cccc(OCCCN3CCCCCC3=O)c2)CC1 ZINC000585270229 1071022439 /nfs/dbraw/zinc/02/24/39/1071022439.db2.gz APTMPDKBHSJCNJ-SSEXGKCCSA-N 1 1 512.666 5.447 40 0 KKABMO COCC[N@H+](Cc1ccc(OCCn2nc(C)cc2C)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000585270047 1071022671 /nfs/dbraw/zinc/02/26/71/1071022671.db2.gz CXKANFVZCKXUJZ-MHZLTWQESA-N 1 1 526.681 5.196 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1ccnc1C ZINC000585271187 1071024957 /nfs/dbraw/zinc/02/49/57/1071024957.db2.gz LHJWSSGOVHBLPV-MUUNZHRXSA-N 1 1 514.066 5.037 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1ccnc1C ZINC000585272395 1071029098 /nfs/dbraw/zinc/02/90/98/1071029098.db2.gz STTXSTKLILVHFG-GDLZYMKVSA-N 1 1 511.638 5.258 40 0 KKABMO Cc1nccn1CCCOc1cccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585272611 1071027832 /nfs/dbraw/zinc/02/78/32/1071027832.db2.gz UNRGSXMMPZASBO-HHHXNRCGSA-N 1 1 518.485 5.763 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1cc(C)cn1 ZINC000585274623 1071031096 /nfs/dbraw/zinc/03/10/96/1071031096.db2.gz LOCPWEDIRUWFJX-MUUNZHRXSA-N 1 1 548.511 5.772 40 0 KKABMO Cn1c2ccccc2n(CCOc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1=O ZINC000585274334 1071031708 /nfs/dbraw/zinc/03/17/08/1071031708.db2.gz VWZTYOMNNKUCOF-PMERELPUSA-N 1 1 570.517 5.522 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc(C)cn1 ZINC000585275017 1071032589 /nfs/dbraw/zinc/03/25/89/1071032589.db2.gz TYZGEBAPPNAHHN-MUUNZHRXSA-N 1 1 514.066 5.037 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCN1CCCCCC1=O ZINC000585280743 1071035623 /nfs/dbraw/zinc/03/56/23/1071035623.db2.gz SATQSOCIMXNWGM-PMERELPUSA-N 1 1 579.565 5.970 40 0 KKABMO CC(C)c1nccn1CCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585280710 1071035945 /nfs/dbraw/zinc/03/59/45/1071035945.db2.gz RSTVQCSFJKMEJK-MUUNZHRXSA-N 1 1 532.512 6.188 40 0 KKABMO Cc1ccc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)CC2)c(C)c1 ZINC000585279103 1071038338 /nfs/dbraw/zinc/03/83/38/1071038338.db2.gz CUYLAFCKZZTUCJ-HKBQPEDESA-N 1 1 504.671 5.039 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCN1CCCCCC1=O ZINC000585279496 1071038401 /nfs/dbraw/zinc/03/84/01/1071038401.db2.gz CXRGXQHAFMEZJZ-SSEXGKCCSA-N 1 1 545.120 5.234 40 0 KKABMO O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2ccc(OCCn3cc(Cl)cn3)cc2)CC1 ZINC000585281297 1071038956 /nfs/dbraw/zinc/03/89/56/1071038956.db2.gz YOOJQZMGZHJZBX-VWLOTQADSA-N 1 1 524.876 5.718 40 0 KKABMO CCCOc1ccc(C[NH+]2CCC(Nc3nc(CCC)nc4sc(C)c(C)c43)CC2)cc1CN(C)C ZINC000585295381 1071044539 /nfs/dbraw/zinc/04/45/39/1071044539.db2.gz XIKHAXVEURKDHP-UHFFFAOYSA-N 1 1 509.764 6.188 40 0 KKABMO CC(=O)Oc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1 ZINC000102370229 1071307228 /nfs/dbraw/zinc/30/72/28/1071307228.db2.gz LIMKTMNBTIRLMK-FBMCJCTKSA-N 1 1 612.682 6.381 40 0 KKABMO Cc1cccc(CN(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000408971251 1071453105 /nfs/dbraw/zinc/45/31/05/1071453105.db2.gz DYRGAXVJZZHPNW-UHFFFAOYSA-N 1 1 588.173 5.773 40 0 KKABMO O=C(Nc1ccccc1)[C@H]([NH2+]CCCN[C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000408733965 1071569617 /nfs/dbraw/zinc/56/96/17/1071569617.db2.gz AABDTEGYOLXJCQ-ISILISOKSA-N 1 1 561.513 6.623 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Br)cc2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408990954 1071585587 /nfs/dbraw/zinc/58/55/87/1071585587.db2.gz PDYZRCYIFBFJOF-OAQYLSRUSA-N 1 1 505.434 5.237 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccc(F)cc2)cc1 ZINC000409060031 1072037003 /nfs/dbraw/zinc/03/70/03/1072037003.db2.gz UUYPTMJYGSMUSI-UHFFFAOYSA-N 1 1 571.718 5.259 40 0 KKABMO O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409174054 1072724719 /nfs/dbraw/zinc/72/47/19/1072724719.db2.gz QWEYHHVNTUBXBW-DHUJRADRSA-N 1 1 561.751 6.051 40 0 KKABMO CC(C)(C)CC[N@H+]1CC[C@H]2CC(=O)N(CC3CCC(F)(F)CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 ZINC001534612576 1073172186 /nfs/dbraw/zinc/17/21/86/1073172186.db2.gz ISFNKBKZFFGIFY-SDHOMARFSA-N 1 1 514.742 5.602 40 0 KKABMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](CCC(C)(C)C)CC[C@H]3CC2=O)cc1 ZINC001534613676 1073172969 /nfs/dbraw/zinc/17/29/69/1073172969.db2.gz WFCOUMQUELHUBW-NSVAZKTRSA-N 1 1 516.767 5.028 40 0 KKABMO COc1cc([C@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138693 1073180132 /nfs/dbraw/zinc/18/01/32/1073180132.db2.gz FLIXEDROTPFXSO-AATDMQHISA-N 1 1 706.877 6.508 40 0 KKABMO COc1ccc2c(c1)[C@]1(CC1c1ccc3c(C=Cc4ccc(C[N@@H+]5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2 ZINC001560403820 1073193915 /nfs/dbraw/zinc/19/39/15/1073193915.db2.gz KMVHBJUMRWXIMP-KWPYZJTMSA-N 1 1 533.652 5.567 40 0 KKABMO COc1ccc(CC(C)[N@H+](Cc2ccccc2)C[C@H](OCc2ccccc2)c2ccc(O)c(NC=O)c2)cc1 ZINC001560407631 1073195324 /nfs/dbraw/zinc/19/53/24/1073195324.db2.gz IAIGWWBBRZDRFD-XIFFEERXSA-N 1 1 523.653 6.524 40 0 KKABMO CCCC[NH+](CCCC)[C@H]1NC(SCc2ccccc2)=NC2=C1C1(CCCCC1)Cc1ccccc12 ZINC000026895768 1073204128 /nfs/dbraw/zinc/20/41/28/1073204128.db2.gz BRGIJZSBTRECEZ-SSEXGKCCSA-N 1 1 501.784 8.025 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409264730 1073211356 /nfs/dbraw/zinc/21/13/56/1073211356.db2.gz RPINOESETLQCPZ-UHFFFAOYSA-N 1 1 590.145 5.131 40 0 KKABMO Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000409257759 1073249137 /nfs/dbraw/zinc/24/91/37/1073249137.db2.gz QBRJGFLQWBDAHQ-UHFFFAOYSA-N 1 1 552.538 5.577 40 0 KKABMO COc1ccc([C@@H]2C[C@@H](OC(=O)CCc3ccc(OCc4ccccc4)cc3)C[C@H]3CCCC[N@H+]32)cc1OCc1ccccc1 ZINC000004268334 552455072 /nfs/dbraw/zinc/45/50/72/552455072.db2.gz IHLCKJQSLDCITQ-YGIRKPQBSA-N 1 1 605.775 8.087 40 0 KKABMO CC[N@H+]1CC[C@](O)(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C1 ZINC000005823026 552510366 /nfs/dbraw/zinc/51/03/66/552510366.db2.gz TWCUJNADBYEKEV-CDZUIXILSA-N 1 1 562.493 7.990 40 0 KKABMO OC[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C[N@H+]1Cc1ccccc1 ZINC000005888251 552511433 /nfs/dbraw/zinc/51/14/33/552511433.db2.gz YAEJOANLERDYGA-HVRNLMOBSA-N 1 1 523.673 5.619 40 0 KKABMO Cc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1C ZINC000006166867 552557565 /nfs/dbraw/zinc/55/75/65/552557565.db2.gz VETNSIVVMRQFBM-UHFFFAOYSA-N 1 1 621.696 9.114 40 0 KKABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006300823 552580174 /nfs/dbraw/zinc/58/01/74/552580174.db2.gz PILMDMHETSLNMI-MHZLTWQESA-N 1 1 514.649 5.455 40 0 KKABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006300823 552580176 /nfs/dbraw/zinc/58/01/76/552580176.db2.gz PILMDMHETSLNMI-MHZLTWQESA-N 1 1 514.649 5.455 40 0 KKABMO COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)[N@@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006444111 552586719 /nfs/dbraw/zinc/58/67/19/552586719.db2.gz CMORXBIPQBIECZ-HHHXNRCGSA-N 1 1 512.658 5.016 40 0 KKABMO COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)[N@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000006444111 552586721 /nfs/dbraw/zinc/58/67/21/552586721.db2.gz CMORXBIPQBIECZ-HHHXNRCGSA-N 1 1 512.658 5.016 40 0 KKABMO CC[NH+](CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000006511796 552597280 /nfs/dbraw/zinc/59/72/80/552597280.db2.gz CICRDRMVDOMYPP-LJAQVGFWSA-N 1 1 540.724 5.379 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)CC1 ZINC000008902327 553182807 /nfs/dbraw/zinc/18/28/07/553182807.db2.gz CXPZNPRHTDFEND-UHFFFAOYSA-N 1 1 505.273 6.076 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063823 553443727 /nfs/dbraw/zinc/44/37/27/553443727.db2.gz VLXIUJAMXUYSFR-AREMUKBSSA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063823 553443729 /nfs/dbraw/zinc/44/37/29/553443729.db2.gz VLXIUJAMXUYSFR-AREMUKBSSA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013064075 553443907 /nfs/dbraw/zinc/44/39/07/553443907.db2.gz BAXHWHSCCDVWCR-MHZLTWQESA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013064075 553443908 /nfs/dbraw/zinc/44/39/08/553443908.db2.gz BAXHWHSCCDVWCR-MHZLTWQESA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064417 553444030 /nfs/dbraw/zinc/44/40/30/553444030.db2.gz OLMORLSXVWXXAQ-XMMPIXPASA-N 1 1 506.651 5.077 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064701 553444405 /nfs/dbraw/zinc/44/44/05/553444405.db2.gz LVBADSNWGRJPCV-MHZLTWQESA-N 1 1 502.638 5.605 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065117 553444589 /nfs/dbraw/zinc/44/45/89/553444589.db2.gz AVKLLELKYBXWES-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065117 553444591 /nfs/dbraw/zinc/44/45/91/553444591.db2.gz AVKLLELKYBXWES-NDEPHWFRSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495826 553462796 /nfs/dbraw/zinc/46/27/96/553462796.db2.gz DHSJUIJQGBUZAQ-MUUNZHRXSA-N 1 1 510.617 5.206 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495826 553462798 /nfs/dbraw/zinc/46/27/98/553462798.db2.gz DHSJUIJQGBUZAQ-MUUNZHRXSA-N 1 1 510.617 5.206 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1C ZINC000013565010 553472704 /nfs/dbraw/zinc/47/27/04/553472704.db2.gz IDZFDFZQJRXUSV-UHFFFAOYSA-N 1 1 502.684 5.833 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc2ccccc2o1 ZINC000014277078 553509947 /nfs/dbraw/zinc/50/99/47/553509947.db2.gz VPZSZMVOYVJXCB-UHFFFAOYSA-N 1 1 505.043 5.535 40 0 KKABMO CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000014277128 553509949 /nfs/dbraw/zinc/50/99/49/553509949.db2.gz JPQCFDCHQLKUAX-UHFFFAOYSA-N 1 1 506.647 5.064 40 0 KKABMO Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Cl ZINC000014277060 553509954 /nfs/dbraw/zinc/50/99/54/553509954.db2.gz CVOJVCBVEJDJCU-UHFFFAOYSA-N 1 1 513.494 5.751 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000014411499 553516409 /nfs/dbraw/zinc/51/64/09/553516409.db2.gz DTQSIUCACDMCJK-UHFFFAOYSA-N 1 1 503.668 5.062 40 0 KKABMO O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000015980330 553548529 /nfs/dbraw/zinc/54/85/29/553548529.db2.gz LWXBVEVJNVILKU-UHFFFAOYSA-N 1 1 513.106 7.180 40 0 KKABMO COc1ccc(C(=O)[C@H]([C@H](c2ccccc2)[N@H+]2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000019366930 553614157 /nfs/dbraw/zinc/61/41/57/553614157.db2.gz JKRLPKPFJZYJAE-LQJZCPKCSA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@H]([C@H](c2ccccc2)N2CCc3ccccc3C2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000019366930 553614162 /nfs/dbraw/zinc/61/41/62/553614162.db2.gz JKRLPKPFJZYJAE-LQJZCPKCSA-N 1 1 502.658 6.104 40 0 KKABMO COc1ccc(C(=O)[C@H]([C@H](c2ccccc2)N2CCc3ccccc3C2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000019366930 553614163 /nfs/dbraw/zinc/61/41/63/553614163.db2.gz JKRLPKPFJZYJAE-LQJZCPKCSA-N 1 1 502.658 6.104 40 0 KKABMO O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020239658 553625812 /nfs/dbraw/zinc/62/58/12/553625812.db2.gz JYPQQWXOQNGVCN-UHFFFAOYSA-N 1 1 525.674 5.040 40 0 KKABMO CN(c1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000019857001 553628713 /nfs/dbraw/zinc/62/87/13/553628713.db2.gz CIWVRVKIIBVDPB-UHFFFAOYSA-N 1 1 525.674 5.059 40 0 KKABMO CCN(c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2C)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000020451893 553651254 /nfs/dbraw/zinc/65/12/54/553651254.db2.gz GDPWVOKTPGVXSK-UHFFFAOYSA-N 1 1 520.680 5.048 40 0 KKABMO CCN(c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000020489519 553659989 /nfs/dbraw/zinc/65/99/89/553659989.db2.gz CGECRADIPHMRLJ-UHFFFAOYSA-N 1 1 520.680 5.048 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CCN1C ZINC000085541027 553683134 /nfs/dbraw/zinc/68/31/34/553683134.db2.gz HKAAPKXOAPZXLY-IHLOFXLRSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CCN1C ZINC000085541027 553683135 /nfs/dbraw/zinc/68/31/35/553683135.db2.gz HKAAPKXOAPZXLY-IHLOFXLRSA-N 1 1 652.788 7.171 40 0 biogenic,in-vitro KKABMO CCOC(=O)c1c2c(sc1C(=O)CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CCCC2 ZINC000023292228 553771657 /nfs/dbraw/zinc/77/16/57/553771657.db2.gz UZWDQGDVWZMXPU-UHFFFAOYSA-N 1 1 502.680 5.394 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000097955823 553834313 /nfs/dbraw/zinc/83/43/13/553834313.db2.gz ZYUXEJIHMGZJNZ-ZYMFSFAHSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000097955823 553834315 /nfs/dbraw/zinc/83/43/15/553834315.db2.gz ZYUXEJIHMGZJNZ-ZYMFSFAHSA-N 1 1 534.015 5.508 40 0 KKABMO Cc1nn2c(nc(C)c(Cc3ccccc3)c2N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1-c1ccccc1 ZINC000027584830 553835561 /nfs/dbraw/zinc/83/55/61/553835561.db2.gz RMJGVJJVAMWUAY-UHFFFAOYSA-N 1 1 522.096 6.580 40 0 KKABMO COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)c3N2)cc1 ZINC000033358572 553956744 /nfs/dbraw/zinc/95/67/44/553956744.db2.gz BZXVKZUKKASALZ-VSGBNLITSA-N 1 1 575.635 6.099 40 0 KKABMO CC(=O)Nc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)cc1 ZINC000097971774 553962864 /nfs/dbraw/zinc/96/28/64/553962864.db2.gz BRDFLSNFGHNTAS-ZCYQVOJMSA-N 1 1 525.527 5.112 40 0 biogenic,in-vitro KKABMO CC(=O)Nc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)cc1 ZINC000097971774 553962868 /nfs/dbraw/zinc/96/28/68/553962868.db2.gz BRDFLSNFGHNTAS-ZCYQVOJMSA-N 1 1 525.527 5.112 40 0 biogenic,in-vitro KKABMO CN1C[C@H](c2ccccc2)C(=O)[C@](c2ccccc2)(C2(O)[C@H](c3ccccc3)C[NH+](C)C[C@H]2c2ccccc2)C1 ZINC000033838213 553974937 /nfs/dbraw/zinc/97/49/37/553974937.db2.gz MYEJTRVASCARKF-LNJACKFKSA-N 1 1 530.712 5.467 40 0 in-vitro KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)c1 ZINC000036628254 554228240 /nfs/dbraw/zinc/22/82/40/554228240.db2.gz WHZWJDQCUACCML-DTQAZKPQSA-N 1 1 529.644 5.767 40 0 KKABMO Cc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000036628295 554228574 /nfs/dbraw/zinc/22/85/74/554228574.db2.gz QCTXPGMXQBUMDY-UHFFFAOYSA-N 1 1 521.596 5.263 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1 ZINC000036628362 554228640 /nfs/dbraw/zinc/22/86/40/554228640.db2.gz AMIGUTOHBNQXPT-UHFFFAOYSA-N 1 1 531.660 6.147 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000036628411 554228808 /nfs/dbraw/zinc/22/88/08/554228808.db2.gz QNLHPZYIGCOSHM-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 ZINC000036628417 554228848 /nfs/dbraw/zinc/22/88/48/554228848.db2.gz YPYZYIMVRVJYRG-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)c1 ZINC000036628444 554228935 /nfs/dbraw/zinc/22/89/35/554228935.db2.gz VIKNPDOXMWCDRK-CCEZHUSRSA-N 1 1 529.644 5.767 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccccc2C)CC1 ZINC000036628551 554229278 /nfs/dbraw/zinc/22/92/78/554229278.db2.gz ULPHRUAFRCAIBY-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1Cl ZINC000044874288 554306997 /nfs/dbraw/zinc/30/69/97/554306997.db2.gz ABZORIOYYDQSKS-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO CC[NH+](CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)[C@H](C(=O)NC1CCCCC1)c1c[nH]c2ccccc21 ZINC000100330453 554312972 /nfs/dbraw/zinc/31/29/72/554312972.db2.gz DCYGJIFRTNIZBF-HKBQPEDESA-N 1 1 561.771 5.721 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371125 554356364 /nfs/dbraw/zinc/35/63/64/554356364.db2.gz MIEZMXPHUOVVNK-AREMUKBSSA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371125 554356367 /nfs/dbraw/zinc/35/63/67/554356367.db2.gz MIEZMXPHUOVVNK-AREMUKBSSA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376492 554359898 /nfs/dbraw/zinc/35/98/98/554359898.db2.gz WDEHRPPDWMKMHQ-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376492 554359900 /nfs/dbraw/zinc/35/99/00/554359900.db2.gz WDEHRPPDWMKMHQ-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377343 554360597 /nfs/dbraw/zinc/36/05/97/554360597.db2.gz MDNFJQRPKBOVQN-VWLOTQADSA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377343 554360598 /nfs/dbraw/zinc/36/05/98/554360598.db2.gz MDNFJQRPKBOVQN-VWLOTQADSA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377373 554360632 /nfs/dbraw/zinc/36/06/32/554360632.db2.gz KMYHWGSDBIDBOY-MHZLTWQESA-N 1 1 558.727 5.850 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100377373 554360633 /nfs/dbraw/zinc/36/06/33/554360633.db2.gz KMYHWGSDBIDBOY-MHZLTWQESA-N 1 1 558.727 5.850 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(Br)c3OC)cc2Cl)CC1 ZINC000100380310 554362028 /nfs/dbraw/zinc/36/20/28/554362028.db2.gz BDJWNLCUWAZWDZ-UHFFFAOYSA-N 1 1 590.769 5.142 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1 ZINC000100382155 554363754 /nfs/dbraw/zinc/36/37/54/554363754.db2.gz RZTBMDYWONAEMU-UHFFFAOYSA-N 1 1 537.900 6.176 40 0 KKABMO CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000059331802 554391298 /nfs/dbraw/zinc/39/12/98/554391298.db2.gz DQUMPXDIZKYMKJ-CXUHLZMHSA-N 1 1 516.686 5.798 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000059331793 554391398 /nfs/dbraw/zinc/39/13/98/554391398.db2.gz TUFVIDUDGWZJHY-UHFFFAOYSA-N 1 1 517.457 5.582 40 0 KKABMO CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000059364471 554392599 /nfs/dbraw/zinc/39/25/99/554392599.db2.gz PLOQAOPTFMOLKS-DHKNCFPNSA-N 1 1 711.900 6.984 40 0 KKABMO O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1C[NH+]1CCCCC1)c1ccc(Cl)cc1 ZINC000059483884 554397651 /nfs/dbraw/zinc/39/76/51/554397651.db2.gz VWRBJJBQSLZPOF-UHFFFAOYSA-N 1 1 510.015 5.106 40 0 KKABMO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000059929245 554477602 /nfs/dbraw/zinc/47/76/02/554477602.db2.gz KPCSWPZNBHTDHF-GDLZYMKVSA-N 1 1 608.591 5.817 40 0 KKABMO COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000059929473 554477979 /nfs/dbraw/zinc/47/79/79/554477979.db2.gz HHIRHOJDYRQVCQ-PMERELPUSA-N 1 1 604.172 5.172 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000060028191 554490880 /nfs/dbraw/zinc/49/08/80/554490880.db2.gz LKXWSHCBPQOFTP-UHFFFAOYSA-N 1 1 536.657 5.506 40 0 KKABMO COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3)C3C(=O)C2[C@H](c2cccc(OC)c2)[NH2+][C@H]3c2cccc(OC)c2)c1 ZINC000100931677 554527466 /nfs/dbraw/zinc/52/74/66/554527466.db2.gz CSZKULCODFRMIR-FWXVZOJLSA-N 1 1 564.682 5.994 40 0 KKABMO Cc1ccc(S[C@]2(C[N@@H+]3CCC[C@H](C)C3)COc3c(Br)cc(Br)cc3C2=O)cc1 ZINC000100954824 554538998 /nfs/dbraw/zinc/53/89/98/554538998.db2.gz SAZHBSVEMUSHAZ-QMHKHESXSA-N 1 1 539.333 6.358 40 0 KKABMO Cc1ccc(S[C@@]2(C[N@@H+]3CCC[C@H](C)C3)COc3c(Br)cc(Br)cc3C2=O)cc1 ZINC000100954825 554539026 /nfs/dbraw/zinc/53/90/26/554539026.db2.gz SAZHBSVEMUSHAZ-HJPURHCSSA-N 1 1 539.333 6.358 40 0 KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101064459 554571709 /nfs/dbraw/zinc/57/17/09/554571709.db2.gz DSFLXWSYLKLABO-XSHKJCDBSA-N 1 1 556.460 5.081 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000101215580 554681385 /nfs/dbraw/zinc/68/13/85/554681385.db2.gz SOPKIWDURZFJAT-CXUHLZMHSA-N 1 1 550.062 6.112 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1 ZINC000101215772 554681680 /nfs/dbraw/zinc/68/16/80/554681680.db2.gz SDERJJVPQMCCEC-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000101215825 554682032 /nfs/dbraw/zinc/68/20/32/554682032.db2.gz HQFIDPJUKSCMFJ-UHFFFAOYSA-N 1 1 538.051 6.102 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000101216553 554684079 /nfs/dbraw/zinc/68/40/79/554684079.db2.gz ZPVAIFMRZSNWSE-UHFFFAOYSA-N 1 1 545.687 6.356 40 0 KKABMO Fc1ccc(-c2nn(-c3ccccc3)cc2CNCCC[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000102584546 554973013 /nfs/dbraw/zinc/97/30/13/554973013.db2.gz IBAAZDANLABXQW-UHFFFAOYSA-N 1 1 574.679 6.940 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OCC(CN1CCC[C@@H](C)C1)(C[N@H+]1CCC[C@H](C)C1)C2=O ZINC000102676507 555004076 /nfs/dbraw/zinc/00/40/76/555004076.db2.gz WDTMDVAXGLOIFW-LDSCYUJKSA-N 1 1 542.356 5.545 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OCC(CN1CCC[C@H](C)C1)(C[N@@H+]1CCC[C@@H](C)C1)C2=O ZINC000102676507 555004077 /nfs/dbraw/zinc/00/40/77/555004077.db2.gz WDTMDVAXGLOIFW-LDSCYUJKSA-N 1 1 542.356 5.545 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OCC(CN1CCC[C@H](C)C1)(C[N@H+]1CCC[C@@H](C)C1)C2=O ZINC000102676507 555004080 /nfs/dbraw/zinc/00/40/80/555004080.db2.gz WDTMDVAXGLOIFW-LDSCYUJKSA-N 1 1 542.356 5.545 40 0 KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769215 555056690 /nfs/dbraw/zinc/05/66/90/555056690.db2.gz YOTKJXYNGWBHAW-VBHQRPIPSA-N 1 1 527.624 5.471 40 0 KKABMO COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(OC)c(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1 ZINC000103532571 555432930 /nfs/dbraw/zinc/43/29/30/555432930.db2.gz LRFSPTJODZRHEI-XMFJDCMESA-N 1 1 586.644 5.694 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288115 571361471 /nfs/dbraw/zinc/36/14/71/571361471.db2.gz BHTAONNSBUPQGY-XKEBTDTJSA-N 1 1 554.646 6.457 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288115 571361473 /nfs/dbraw/zinc/36/14/73/571361473.db2.gz BHTAONNSBUPQGY-XKEBTDTJSA-N 1 1 554.646 6.457 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288115 571361474 /nfs/dbraw/zinc/36/14/74/571361474.db2.gz BHTAONNSBUPQGY-XKEBTDTJSA-N 1 1 554.646 6.457 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3OC)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288127 571361531 /nfs/dbraw/zinc/36/15/31/571361531.db2.gz WSIZNCCWQBZODB-CYPQMOBWSA-N 1 1 584.672 6.466 40 0 KKABMO COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1 ZINC000103528690 571361769 /nfs/dbraw/zinc/36/17/69/571361769.db2.gz STOAPNMOTXHAIM-GYEXEWKGSA-N 1 1 556.618 5.686 40 0 KKABMO Cc1cc(Cl)ccc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000103897122 571368827 /nfs/dbraw/zinc/36/88/27/571368827.db2.gz CIZNIMROZPDRGH-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000104405085 571380503 /nfs/dbraw/zinc/38/05/03/571380503.db2.gz BHJUYHHMHNUUCJ-UHFFFAOYSA-N 1 1 569.727 5.133 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)[C@@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3 ZINC000104767718 571385877 /nfs/dbraw/zinc/38/58/77/571385877.db2.gz SWLDQINDYHXMNR-CMVGPNDKSA-N 1 1 624.734 6.634 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 ZINC000105308277 571395056 /nfs/dbraw/zinc/39/50/56/571395056.db2.gz AEYCRUGBQQGIEJ-UHFFFAOYSA-N 1 1 537.900 6.176 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccccc1I ZINC000105318107 571400544 /nfs/dbraw/zinc/40/05/44/571400544.db2.gz QWVOSJRRJVDMTB-UHFFFAOYSA-N 1 1 590.918 5.394 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(OCc2ccccc2)cc1 ZINC000105318213 571400700 /nfs/dbraw/zinc/40/07/00/571400700.db2.gz JLASOUZDUDJLQU-UHFFFAOYSA-N 1 1 571.146 6.368 40 0 KKABMO O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105318349 571400842 /nfs/dbraw/zinc/40/08/42/571400842.db2.gz CAYCXMHCQAHTRH-FYWRMAATSA-N 1 1 609.554 7.241 40 0 KKABMO CCOc1cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc(OCC)c1OCC ZINC000105322640 571403074 /nfs/dbraw/zinc/40/30/74/571403074.db2.gz CPANPLUUCMVYSO-UHFFFAOYSA-N 1 1 538.088 6.111 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000105322634 571403122 /nfs/dbraw/zinc/40/31/22/571403122.db2.gz KHMWPBLRIOYSIL-UHFFFAOYSA-N 1 1 540.878 7.481 40 0 KKABMO COc1c(Br)c2ccccc2cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105322702 571403236 /nfs/dbraw/zinc/40/32/36/571403236.db2.gz KUBSAEZBJDMXJE-UHFFFAOYSA-N 1 1 548.456 6.325 40 0 KKABMO Cc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000107205936 571419798 /nfs/dbraw/zinc/41/97/98/571419798.db2.gz ACKKTCUABVXLDY-UHFFFAOYSA-N 1 1 557.691 5.263 40 0 KKABMO O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000107576829 571420258 /nfs/dbraw/zinc/42/02/58/571420258.db2.gz ZGXJEPOZYCYVNZ-UHFFFAOYSA-N 1 1 594.564 6.123 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2C)cc1 ZINC000107759550 571421073 /nfs/dbraw/zinc/42/10/73/571421073.db2.gz AALIOTPXRDLCBU-UHFFFAOYSA-N 1 1 539.701 5.652 40 0 KKABMO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2)c(OC)c1 ZINC000108517541 571426006 /nfs/dbraw/zinc/42/60/06/571426006.db2.gz FKOGTZDAQYIREU-UHFFFAOYSA-N 1 1 544.073 5.009 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000108583135 571426269 /nfs/dbraw/zinc/42/62/69/571426269.db2.gz RZPROEFNJGVDRH-UHFFFAOYSA-N 1 1 570.901 6.437 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000108569576 571426335 /nfs/dbraw/zinc/42/63/35/571426335.db2.gz KLBAYMQPJNNDTC-UHFFFAOYSA-N 1 1 570.008 6.149 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4c(F)cccc4Cl)CC3)cc2)c(C)c1 ZINC000108581398 571426400 /nfs/dbraw/zinc/42/64/00/571426400.db2.gz WEZCLSBKWQREQG-UHFFFAOYSA-N 1 1 530.065 5.747 40 0 KKABMO Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CC[NH+](C)CC4)c(Cl)c3)o2)cc1Cl ZINC000112233321 571434476 /nfs/dbraw/zinc/43/44/76/571434476.db2.gz BMPCQWBSNCWWSF-JXMROGBWSA-N 1 1 529.493 5.840 40 0 KKABMO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1cc(Cl)ccc1Cl ZINC000112236995 571434736 /nfs/dbraw/zinc/43/47/36/571434736.db2.gz QVPOGAHCGUSOSZ-UHFFFAOYSA-N 1 1 560.547 5.473 40 0 KKABMO Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CC[NH+](Cc5ccccc5Cl)CC4)cc3)o2)cc1Cl ZINC000112239507 571434933 /nfs/dbraw/zinc/43/49/33/571434933.db2.gz UIBPZQHYDCLCNI-FYWRMAATSA-N 1 1 605.591 7.410 40 0 KKABMO CC(C)(C)C[C@@H]1[N@H+]2[C@H](C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150365400 571464563 /nfs/dbraw/zinc/46/45/63/571464563.db2.gz RPMFQFBFADLWIT-FLUSFWMSSA-N 1 1 643.586 8.635 40 0 KKABMO COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000161979867 571531997 /nfs/dbraw/zinc/53/19/97/571531997.db2.gz CCMNFECHHSXTRU-UHFFFAOYSA-N 1 1 652.840 6.323 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(Cl)cc1 ZINC000224503181 571562065 /nfs/dbraw/zinc/56/20/65/571562065.db2.gz JQCWJRYRFXUJLG-UHFFFAOYSA-N 1 1 541.091 6.865 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 ZINC000224547030 571571575 /nfs/dbraw/zinc/57/15/75/571571575.db2.gz XFKMFAFUVZRDPW-UHFFFAOYSA-N 1 1 555.118 7.174 40 0 KKABMO Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@@H]43)c(C)c21 ZINC000208197035 571573419 /nfs/dbraw/zinc/57/34/19/571573419.db2.gz APHKHMUMHREQEW-ZPBAHBDLSA-N 1 1 500.639 5.429 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cccc(OC)c1 ZINC000224591572 571582050 /nfs/dbraw/zinc/58/20/50/571582050.db2.gz AFXGWYDQEFTQIT-UHFFFAOYSA-N 1 1 536.672 6.220 40 0 KKABMO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccccc2-n2cc[nH+]c2C)cc1 ZINC000216292316 571594257 /nfs/dbraw/zinc/59/42/57/571594257.db2.gz UEVDIAYLVXAXRR-UHFFFAOYSA-N 1 1 566.683 5.515 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2Cl)c1 ZINC000224663337 571598474 /nfs/dbraw/zinc/59/84/74/571598474.db2.gz MKULSHBGZPTHOK-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224794610 571617821 /nfs/dbraw/zinc/61/78/21/571617821.db2.gz JHKUCWPNZZFBEV-UHFFFAOYSA-N 1 1 604.172 5.717 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2Cl)cc1 ZINC000224822800 571620451 /nfs/dbraw/zinc/62/04/51/571620451.db2.gz VWGRCXSYALATAH-UHFFFAOYSA-N 1 1 512.075 5.365 40 0 KKABMO O=C(Nc1nnc(SCc2ccccc2)s1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000224955513 571633548 /nfs/dbraw/zinc/63/35/48/571633548.db2.gz GGNWQODUAMMNLI-UHFFFAOYSA-N 1 1 503.491 5.444 40 0 KKABMO CCOc1ccc(Nc2cc(C)nc(NC(=S)NCCNc3cc[nH+]c4cc(Cl)ccc34)n2)cc1 ZINC000225226453 571659987 /nfs/dbraw/zinc/65/99/87/571659987.db2.gz KXIRHBXNOSZKJX-UHFFFAOYSA-N 1 1 508.051 5.527 40 0 KKABMO C[C@@H]1C[C@H](C)C[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)C1 ZINC000225582295 571941436 /nfs/dbraw/zinc/94/14/36/571941436.db2.gz VWLCVABILZIPNV-BGYRXZFFSA-N 1 1 505.486 6.037 40 0 KKABMO O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225832791 572074729 /nfs/dbraw/zinc/07/47/29/572074729.db2.gz MQTFMQQZAJAJLV-UHFFFAOYSA-N 1 1 528.656 6.270 40 0 KKABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000225910344 572081519 /nfs/dbraw/zinc/08/15/19/572081519.db2.gz PIQNLOVMFGRVDR-JIPXPUAJSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000225910344 572081521 /nfs/dbraw/zinc/08/15/21/572081521.db2.gz PIQNLOVMFGRVDR-JIPXPUAJSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000225910327 572081538 /nfs/dbraw/zinc/08/15/38/572081538.db2.gz PIQNLOVMFGRVDR-ZBLYBZFDSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000225910327 572081541 /nfs/dbraw/zinc/08/15/41/572081541.db2.gz PIQNLOVMFGRVDR-ZBLYBZFDSA-N 1 1 538.475 5.316 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000226015734 572104672 /nfs/dbraw/zinc/10/46/72/572104672.db2.gz GUFCAUAIRDEXDB-UHFFFAOYSA-N 1 1 591.948 5.923 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226039592 572112547 /nfs/dbraw/zinc/11/25/47/572112547.db2.gz RAHQTWUKCVUJQF-UHFFFAOYSA-N 1 1 670.844 6.767 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)c(C)c1 ZINC000226041740 572112905 /nfs/dbraw/zinc/11/29/05/572112905.db2.gz WETRYVVAWBVQBY-UHFFFAOYSA-N 1 1 565.139 5.275 40 0 KKABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)C2CCCCC2)c(C)c1 ZINC000226043053 572113299 /nfs/dbraw/zinc/11/32/99/572113299.db2.gz FTYYMUQWUUPHBF-UHFFFAOYSA-N 1 1 557.160 5.755 40 0 KKABMO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1Cl ZINC000226052858 572117767 /nfs/dbraw/zinc/11/77/67/572117767.db2.gz GVWNXVYXZMWWBU-UHFFFAOYSA-N 1 1 601.556 5.402 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2)cc1C ZINC000226061362 572121522 /nfs/dbraw/zinc/12/15/22/572121522.db2.gz DFIYOSDGFPPTAW-UHFFFAOYSA-N 1 1 581.138 5.405 40 0 KKABMO C[NH+](C)CCNc1nc(NNc2ccc(Cl)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328992557 572148234 /nfs/dbraw/zinc/14/82/34/572148234.db2.gz IWWTYEWZZOHMLV-UHFFFAOYSA-N 1 1 501.340 5.762 40 0 KKABMO O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408527767 572161416 /nfs/dbraw/zinc/16/14/16/572161416.db2.gz FMUDACYNNWZYOL-DEOSSOPVSA-N 1 1 572.558 5.328 40 0 KKABMO O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408554648 572242174 /nfs/dbraw/zinc/24/21/74/572242174.db2.gz CZGCJIQVGNGCRT-PMERELPUSA-N 1 1 553.728 5.174 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408556142 572243659 /nfs/dbraw/zinc/24/36/59/572243659.db2.gz CJAOVDBLAXLGGF-UHFFFAOYSA-N 1 1 609.670 5.819 40 0 KKABMO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408588183 572266706 /nfs/dbraw/zinc/26/67/06/572266706.db2.gz CVQQDHKFWTWTKV-PMERELPUSA-N 1 1 618.597 5.273 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(Cl)c2)cc1 ZINC000408590428 572267681 /nfs/dbraw/zinc/26/76/81/572267681.db2.gz HFMLLOMGGZWSLQ-UHFFFAOYSA-N 1 1 590.145 5.762 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408612767 572277044 /nfs/dbraw/zinc/27/70/44/572277044.db2.gz YQUBWWNBNFPTTH-UHFFFAOYSA-N 1 1 644.115 6.472 40 0 KKABMO COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1 ZINC000408636945 572293836 /nfs/dbraw/zinc/29/38/36/572293836.db2.gz WPPITHSNCZKBIT-UHFFFAOYSA-N 1 1 604.172 5.473 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)C1 ZINC000257204227 572306655 /nfs/dbraw/zinc/30/66/55/572306655.db2.gz ATPZOTZFPIZCOX-VSGBNLITSA-N 1 1 537.582 5.613 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2cccc(C(F)(F)F)c2)C1 ZINC000257214252 572307666 /nfs/dbraw/zinc/30/76/66/572307666.db2.gz CLFYDSPNRYICLD-JWQCQUIFSA-N 1 1 518.963 5.743 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2cccc(C(F)(F)F)c2)C1 ZINC000257214252 572307667 /nfs/dbraw/zinc/30/76/67/572307667.db2.gz CLFYDSPNRYICLD-JWQCQUIFSA-N 1 1 518.963 5.743 40 0 KKABMO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[N@H+](CCO)[C@H]2c2cccc(Cl)c2)n1 ZINC000257216588 572307819 /nfs/dbraw/zinc/30/78/19/572307819.db2.gz CVEWFVDLYBNTJE-HWGQCEMASA-N 1 1 525.137 5.268 40 0 KKABMO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[N@@H+](CCO)[C@H]2c2cccc(Cl)c2)n1 ZINC000257216588 572307821 /nfs/dbraw/zinc/30/78/21/572307821.db2.gz CVEWFVDLYBNTJE-HWGQCEMASA-N 1 1 525.137 5.268 40 0 KKABMO CCc1cccc2c(C[N@H+]3CCC[C@@](COc4ccc(Cl)c(C)c4)(CC(=O)N4CCN(C)CC4)C3)cn(C)c21 ZINC000257216689 572307927 /nfs/dbraw/zinc/30/79/27/572307927.db2.gz CVRXBBZFTDILPO-JGCGQSQUSA-N 1 1 551.175 5.528 40 0 KKABMO CC(C)CN1C[C@]2(C[N@@H+](CCc3ccccc3)C[C@@H]2c2ccc(F)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000257282272 572314010 /nfs/dbraw/zinc/31/40/10/572314010.db2.gz OTCAUBORRCYECK-DGPALRBDSA-N 1 1 506.065 6.458 40 0 KKABMO Cc1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1Cc1ccccc1 ZINC000257293290 572315186 /nfs/dbraw/zinc/31/51/86/572315186.db2.gz QOWWQHFIZXOOIE-QNGWXLTQSA-N 1 1 598.231 7.825 40 0 KKABMO CCCn1ncc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c1C ZINC000257306158 572316448 /nfs/dbraw/zinc/31/64/48/572316448.db2.gz STDYGEOOIINZKK-HKBQPEDESA-N 1 1 537.148 6.273 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)C1 ZINC000257326337 572318513 /nfs/dbraw/zinc/31/85/13/572318513.db2.gz WWVVEWJAWQXGOH-VSGBNLITSA-N 1 1 504.030 5.248 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257326442 572318519 /nfs/dbraw/zinc/31/85/19/572318519.db2.gz WXFSRJRQAPQAOD-YTTGMZPUSA-N 1 1 549.159 6.670 40 0 KKABMO CCCCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1 ZINC000257343501 572320096 /nfs/dbraw/zinc/32/00/96/572320096.db2.gz ZTGZRJVRXQNHDG-JGCGQSQUSA-N 1 1 551.175 6.663 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Cl)c(Cl)c2)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408987180 1070349570 /nfs/dbraw/zinc/34/95/70/1070349570.db2.gz DYCGRTCEIVYTBN-OAQYLSRUSA-N 1 1 525.454 5.790 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C(C)C)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408993232 1070362617 /nfs/dbraw/zinc/36/26/17/1070362617.db2.gz VULSNPNRPWHKBT-VWLOTQADSA-N 1 1 541.670 5.045 40 0 KKABMO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409003406 1070385213 /nfs/dbraw/zinc/38/52/13/1070385213.db2.gz FRQPLCXSZUFAKY-UHFFFAOYSA-N 1 1 610.618 5.706 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408879155 1070796874 /nfs/dbraw/zinc/79/68/74/1070796874.db2.gz BXBGNLXBAOZYJU-UHFFFAOYSA-N 1 1 574.146 6.002 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccccc1Cl ZINC000409372019 1070895082 /nfs/dbraw/zinc/89/50/82/1070895082.db2.gz KWTNSQJLXDVUNE-UHFFFAOYSA-N 1 1 545.930 6.183 40 0 KKABMO Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N1CCC([N@@H+](C)C2CCCCC2)CC1 ZINC000585266700 1071002192 /nfs/dbraw/zinc/00/21/92/1071002192.db2.gz LMHGYDXHGCOBBD-UUWRZZSWSA-N 1 1 600.251 7.434 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1ccnc1C ZINC000585270660 1071018762 /nfs/dbraw/zinc/01/87/62/1071018762.db2.gz HWRZARWWIUHQDA-MUUNZHRXSA-N 1 1 548.511 5.772 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1ccnc1C ZINC000585270223 1071022349 /nfs/dbraw/zinc/02/23/49/1071022349.db2.gz DCTZQBDLJWDPPS-GDLZYMKVSA-N 1 1 528.093 5.345 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCn1ccnc1 ZINC000585271772 1071022893 /nfs/dbraw/zinc/02/28/93/1071022893.db2.gz NXSJBROOJWWLOK-NDEPHWFRSA-N 1 1 514.066 5.037 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OC ZINC000585271783 1071023355 /nfs/dbraw/zinc/02/33/55/1071023355.db2.gz OFLPUXDPJPUOOZ-HKBQPEDESA-N 1 1 521.702 5.682 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1ccnc1C ZINC000585272399 1071029456 /nfs/dbraw/zinc/02/94/56/1071029456.db2.gz STTXSTKLILVHFG-LJAQVGFWSA-N 1 1 511.638 5.258 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cccn1 ZINC000585274812 1071030400 /nfs/dbraw/zinc/03/04/00/1071030400.db2.gz OLXAAYWQONGBBQ-HHHXNRCGSA-N 1 1 534.484 5.464 40 0 KKABMO Cc1cnn(CCCOc2ccc(C[N@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 ZINC000585274754 1071030628 /nfs/dbraw/zinc/03/06/28/1071030628.db2.gz ZAZLOGDTMMMRGJ-HHHXNRCGSA-N 1 1 518.485 5.763 40 0 KKABMO Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCCn4c5ccccc5n(C)c4=O)cc3)C2)cc(C)c1Cl ZINC000585272768 1071027015 /nfs/dbraw/zinc/02/70/15/1071027015.db2.gz JLRIQUKEOJPNTE-WJOKGBTCSA-N 1 1 550.099 5.095 40 0 KKABMO O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2cccc(OCCCn3cccn3)c2)CC1 ZINC000585272699 1071028434 /nfs/dbraw/zinc/02/84/34/1071028434.db2.gz VMSZOZBFZVTWOC-SANMLTNESA-N 1 1 504.458 5.455 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)cc2)CC1 ZINC000408920838 1071098919 /nfs/dbraw/zinc/09/89/19/1071098919.db2.gz PBZJMPKDUSRNNR-UHFFFAOYSA-N 1 1 605.160 6.032 40 0 KKABMO O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408701577 1071451448 /nfs/dbraw/zinc/45/14/48/1071451448.db2.gz ADHNNUZSADQXRX-UHFFFAOYSA-N 1 1 538.113 5.062 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4c(F)cccc4Cl)CC3)cc2)cc1 ZINC000408710438 1071508310 /nfs/dbraw/zinc/50/83/10/1071508310.db2.gz VQVYYYJGKHMYJD-UHFFFAOYSA-N 1 1 546.064 5.529 40 0 KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409005841 1071628073 /nfs/dbraw/zinc/62/80/73/1071628073.db2.gz WUUKCQAXGKXROY-UHFFFAOYSA-N 1 1 608.591 6.118 40 0 KKABMO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409002807 1071639807 /nfs/dbraw/zinc/63/98/07/1071639807.db2.gz AXYGWTXZGARGMS-UHFFFAOYSA-N 1 1 566.938 5.182 40 0 KKABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409014397 1071675559 /nfs/dbraw/zinc/67/55/59/1071675559.db2.gz PKZJJASBHSELDZ-UHFFFAOYSA-N 1 1 622.618 6.161 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2F)cc1 ZINC000409057050 1071911845 /nfs/dbraw/zinc/91/18/45/1071911845.db2.gz TUIACBKJQAXCKT-UHFFFAOYSA-N 1 1 571.718 5.259 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccc(Cl)cc2Cl)cc1 ZINC000409061548 1072027737 /nfs/dbraw/zinc/02/77/37/1072027737.db2.gz FHVCXHOLQJZVKZ-UHFFFAOYSA-N 1 1 622.618 6.427 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409373881 1072640536 /nfs/dbraw/zinc/64/05/36/1072640536.db2.gz VPZPXYCVLQWLEU-UHFFFAOYSA-N 1 1 580.375 6.837 40 0 KKABMO S=C(c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409369402 1072659825 /nfs/dbraw/zinc/65/98/25/1072659825.db2.gz MNRIWSPLMCUOKB-UHFFFAOYSA-N 1 1 505.898 6.719 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000409368972 1072661952 /nfs/dbraw/zinc/66/19/52/1072661952.db2.gz VQQYCMQJTXUMIV-UHFFFAOYSA-N 1 1 501.479 6.074 40 0 KKABMO Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)c1 ZINC000409380075 1072720642 /nfs/dbraw/zinc/72/06/42/1072720642.db2.gz HAEHRBYZYFHPFP-UHFFFAOYSA-N 1 1 569.727 5.417 40 0 KKABMO O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409174055 1072724772 /nfs/dbraw/zinc/72/47/72/1072724772.db2.gz QWEYHHVNTUBXBW-PGUFJCEWSA-N 1 1 561.751 6.051 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1cc(C)cc(C)c1 ZINC000409393376 1072724919 /nfs/dbraw/zinc/72/49/19/1072724919.db2.gz VXMYXXUTMPZNQU-UHFFFAOYSA-N 1 1 597.781 5.750 40 0 KKABMO CC[C@@]12C=CC[N@@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[C@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC001529015162 1072923634 /nfs/dbraw/zinc/92/36/34/1072923634.db2.gz NMDYYWFGPIMTKO-SAWVZSLSSA-N 1 1 816.943 5.079 40 0 KKABMO CC[C@@]12C=CC[N@H+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[C@H](C(C)(F)F)CN(C7)Cc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC001529015162 1072923638 /nfs/dbraw/zinc/92/36/38/1072923638.db2.gz NMDYYWFGPIMTKO-SAWVZSLSSA-N 1 1 816.943 5.079 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](CCCc3ccccc3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612540 1073172007 /nfs/dbraw/zinc/17/20/07/1073172007.db2.gz INWKAEGNXZPFKJ-AWCRTANDSA-N 1 1 548.759 5.799 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccc(Cl)c(F)c3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O ZINC001534612084 1073172278 /nfs/dbraw/zinc/17/22/78/1073172278.db2.gz GGDKMTYNGUAGIV-VBOOUTDYSA-N 1 1 531.112 5.534 40 0 KKABMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccc(OC(F)(F)F)cc3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612689 1073172441 /nfs/dbraw/zinc/17/24/41/1073172441.db2.gz JWEFAJMXKMVFKC-KLJDGLGGSA-N 1 1 604.701 6.265 40 0 KKABMO Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)C(O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC001560407682 1073195296 /nfs/dbraw/zinc/19/52/96/1073195296.db2.gz QYNNVOOZWWDLEV-HSWFVFMJSA-N 1 1 566.788 5.291 40 0 KKABMO Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)C(O)C[N@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC001560407682 1073195297 /nfs/dbraw/zinc/19/52/97/1073195297.db2.gz QYNNVOOZWWDLEV-HSWFVFMJSA-N 1 1 566.788 5.291 40 0 KKABMO CC(C)[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1OC(n2cc(Br)c3c2ncnc3N)C(O)C1=O ZINC001560411648 1073196099 /nfs/dbraw/zinc/19/60/99/1073196099.db2.gz DUZYVZTZBXTSOH-HXUWFJFHSA-N 1 1 615.553 5.060 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409269382 1073277463 /nfs/dbraw/zinc/27/74/63/1073277463.db2.gz IIDQMJQJYCZGCX-UHFFFAOYSA-N 1 1 544.504 5.513 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374293 551653514 /nfs/dbraw/zinc/65/35/14/551653514.db2.gz QFHGJWBHGZUVGC-MUUNZHRXSA-N 1 1 570.669 5.224 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374293 551653515 /nfs/dbraw/zinc/65/35/15/551653515.db2.gz QFHGJWBHGZUVGC-MUUNZHRXSA-N 1 1 570.669 5.224 40 0 KKABMO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(Cl)cc2)[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000001448855 551674527 /nfs/dbraw/zinc/67/45/27/551674527.db2.gz VQEZUXJOISLVIA-AREMUKBSSA-N 1 1 506.071 6.775 40 0 KKABMO CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000001448845 551674595 /nfs/dbraw/zinc/67/45/95/551674595.db2.gz LHDIIALGPHQPIM-HHHXNRCGSA-N 1 1 517.720 6.844 40 0 KKABMO COc1ccc(CC[N@@H+](C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC ZINC000004215990 552450000 /nfs/dbraw/zinc/45/00/00/552450000.db2.gz ITAMRBIZWGDOHW-UHFFFAOYSA-N 1 1 550.721 5.856 40 0 in-man KKABMO CCCOc1cc(C)c(C(=O)O[C@H]2C[C@@H]3C[N@@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000008614384 553102003 /nfs/dbraw/zinc/10/20/03/553102003.db2.gz BNDUDIBOEIONRT-KGMBGRKXSA-N 1 1 604.744 5.551 40 0 KKABMO CCCOc1cc(C)c(C(=O)O[C@H]2C[C@@H]3C[N@H+]4CCc5c6ccc(OC)cc6[nH]c5[C@@H]4C[C@@H]3[C@H](C(=O)OC)[C@@H]2OC)c(C)c1 ZINC000008614384 553102006 /nfs/dbraw/zinc/10/20/06/553102006.db2.gz BNDUDIBOEIONRT-KGMBGRKXSA-N 1 1 604.744 5.551 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013064074 553443660 /nfs/dbraw/zinc/44/36/60/553443660.db2.gz BAXHWHSCCDVWCR-HHHXNRCGSA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013064074 553443663 /nfs/dbraw/zinc/44/36/63/553443663.db2.gz BAXHWHSCCDVWCR-HHHXNRCGSA-N 1 1 500.647 5.224 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013065083 553444539 /nfs/dbraw/zinc/44/45/39/553444539.db2.gz LPASSPYHKOZMNX-SANMLTNESA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013065083 553444542 /nfs/dbraw/zinc/44/45/42/553444542.db2.gz LPASSPYHKOZMNX-SANMLTNESA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495887 553463038 /nfs/dbraw/zinc/46/30/38/553463038.db2.gz ITMIPSSIBWRQRQ-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495887 553463040 /nfs/dbraw/zinc/46/30/40/553463040.db2.gz ITMIPSSIBWRQRQ-LJAQVGFWSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495895 553463062 /nfs/dbraw/zinc/46/30/62/553463062.db2.gz KXVCEUAGPZOXNP-LJAQVGFWSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495895 553463065 /nfs/dbraw/zinc/46/30/65/553463065.db2.gz KXVCEUAGPZOXNP-LJAQVGFWSA-N 1 1 506.654 5.376 40 0 KKABMO CC1(C)[C@H]2CC[C@]1(C)C[N@@H+](C[C@@H](O)Cn1c3ccccc3c3cc(I)ccc31)C2 ZINC000013633756 553478744 /nfs/dbraw/zinc/47/87/44/553478744.db2.gz ONISKAOMGDOZDW-SXMMONRFSA-N 1 1 502.440 5.518 40 0 KKABMO Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1NS(=O)(=O)c1ccccc1 ZINC000013678831 553483683 /nfs/dbraw/zinc/48/36/83/553483683.db2.gz LSRRXNRKLXTJMS-UHFFFAOYSA-N 1 1 525.674 5.343 40 0 KKABMO O=C1C2[C@H](c3ccc(F)cc3)N[C@H](c3ccc(F)cc3)C1[C@H](c1ccc(F)cc1)[NH2+][C@@H]2c1ccc(F)cc1 ZINC000019287052 553613160 /nfs/dbraw/zinc/61/31/60/553613160.db2.gz CDHIFGHNXCWGNY-YDUVBQQJSA-N 1 1 516.538 6.516 40 0 KKABMO CCOC(=O)[C@@]12C[N@@H+](C34CC5CC(CC(C5)C3)C4)C[C@@](C(=O)OCC)(C1=O)[C@H](c1ccccc1)O[C@@H]2c1ccccc1 ZINC000073280795 553652514 /nfs/dbraw/zinc/65/25/14/553652514.db2.gz JKJUPHVYTNXPOR-IRQMOPOFSA-N 1 1 571.714 5.452 40 0 KKABMO COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1OC ZINC000020488307 553659428 /nfs/dbraw/zinc/65/94/28/553659428.db2.gz NMBPFRSULBLSLY-QFIPXVFZSA-N 1 1 515.654 5.161 40 0 KKABMO COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1OC ZINC000020488304 553659441 /nfs/dbraw/zinc/65/94/41/553659441.db2.gz NMBPFRSULBLSLY-JOCHJYFZSA-N 1 1 515.654 5.161 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1Cl ZINC000020494792 553667318 /nfs/dbraw/zinc/66/73/18/553667318.db2.gz GUOCFUDFWJFYGV-LJQANCHMSA-N 1 1 512.075 5.933 40 0 KKABMO CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)c2)cc1 ZINC000020046234 553669982 /nfs/dbraw/zinc/66/99/82/553669982.db2.gz HCXIVKXUVZGABX-UHFFFAOYSA-N 1 1 517.673 7.047 40 0 KKABMO c1ccc(-c2c(C[NH+]3CCN(c4ccccc4)CC3)c3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1 ZINC000095763076 553713249 /nfs/dbraw/zinc/71/32/49/553713249.db2.gz FTBAFQHFYPBQJB-UHFFFAOYSA-N 1 1 541.743 6.251 40 0 KKABMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC ZINC000096282665 553737790 /nfs/dbraw/zinc/73/77/90/553737790.db2.gz HXHOBPVRRPCTLG-SETSBSEESA-N 1 1 518.654 5.129 40 0 in-vitro KKABMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC ZINC000096282665 553737792 /nfs/dbraw/zinc/73/77/92/553737792.db2.gz HXHOBPVRRPCTLG-SETSBSEESA-N 1 1 518.654 5.129 40 0 in-vitro KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CC[NH+]([C@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000022783167 553749964 /nfs/dbraw/zinc/74/99/64/553749964.db2.gz LSPMWFUTMYCCNB-IGOOQNSHSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)[NH+]1CCN([C@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000022783167 553749967 /nfs/dbraw/zinc/74/99/67/553749967.db2.gz LSPMWFUTMYCCNB-IGOOQNSHSA-N 1 1 526.688 6.604 40 0 KKABMO CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000026919658 553822044 /nfs/dbraw/zinc/82/20/44/553822044.db2.gz FNUYFHGFTXQGKP-DOIPELPJSA-N 1 1 502.920 5.489 40 0 KKABMO CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000026919658 553822045 /nfs/dbraw/zinc/82/20/45/553822045.db2.gz FNUYFHGFTXQGKP-DOIPELPJSA-N 1 1 502.920 5.489 40 0 KKABMO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000097955839 553834562 /nfs/dbraw/zinc/83/45/62/553834562.db2.gz GKIKOHDMJGPJMJ-SDDLEPOWSA-N 1 1 542.035 5.062 40 0 KKABMO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cc(Cl)cc3C)[C@]12C(=O)Nc1ccccc12 ZINC000097955839 553834566 /nfs/dbraw/zinc/83/45/66/553834566.db2.gz GKIKOHDMJGPJMJ-SDDLEPOWSA-N 1 1 542.035 5.062 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000097956258 553837330 /nfs/dbraw/zinc/83/73/30/553837330.db2.gz FDBJOTRTGIYKHF-VCOLMLNVSA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000097956258 553837333 /nfs/dbraw/zinc/83/73/33/553837333.db2.gz FDBJOTRTGIYKHF-VCOLMLNVSA-N 1 1 534.015 5.508 40 0 KKABMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2 ZINC000030725991 553855477 /nfs/dbraw/zinc/85/54/77/553855477.db2.gz XGEAUXVPBXUBKN-WUFINQPMSA-N 1 1 594.708 6.556 40 0 biogenic,in-vitro KKABMO CCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000036628237 554228201 /nfs/dbraw/zinc/22/82/01/554228201.db2.gz LITAUGNDISTBQD-UHFFFAOYSA-N 1 1 517.633 5.757 40 0 KKABMO Cc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)c1 ZINC000036628276 554228461 /nfs/dbraw/zinc/22/84/61/554228461.db2.gz CYNHIGWXTROVEF-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(OC)c3)CC2)cc1 ZINC000036628323 554228468 /nfs/dbraw/zinc/22/84/68/554228468.db2.gz ICWAQEMMBVUOMJ-UHFFFAOYSA-N 1 1 519.605 5.067 40 0 KKABMO Cc1ccccc1C(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000036628391 554228825 /nfs/dbraw/zinc/22/88/25/554228825.db2.gz MPIIAMQSIXFSGX-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO O=C([C@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000038864674 554278222 /nfs/dbraw/zinc/27/82/22/554278222.db2.gz RSPUYDAFOUDYJP-SANMLTNESA-N 1 1 522.520 6.139 40 0 KKABMO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000039772834 554281000 /nfs/dbraw/zinc/28/10/00/554281000.db2.gz ASFVGMJOQUIBQX-UHFFFAOYSA-N 1 1 528.074 5.309 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@H]5C2)OCO4)CCN1C ZINC000042804015 554296294 /nfs/dbraw/zinc/29/62/94/554296294.db2.gz YVPXVXANRNDGTA-VMPREFPWSA-N 1 1 606.719 6.874 40 0 in-vivo KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@H+](C)[C@H]5C2)OCO4)CCN1C ZINC000042804015 554296297 /nfs/dbraw/zinc/29/62/97/554296297.db2.gz YVPXVXANRNDGTA-VMPREFPWSA-N 1 1 606.719 6.874 40 0 in-vivo KKABMO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000044946781 554310362 /nfs/dbraw/zinc/31/03/62/554310362.db2.gz YJTVHGQZXZZZJB-IBGZPJMESA-N 1 1 512.075 5.933 40 0 KKABMO CCc1cc([C@H](c2ccccc2OC)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000054350386 554349515 /nfs/dbraw/zinc/34/95/15/554349515.db2.gz NGVNZESZQUAZAI-LJAQVGFWSA-N 1 1 511.691 6.483 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369654 554355755 /nfs/dbraw/zinc/35/57/55/554355755.db2.gz YTEZTOYMVVPJPA-GDLZYMKVSA-N 1 1 566.706 5.279 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100369654 554355757 /nfs/dbraw/zinc/35/57/57/554355757.db2.gz YTEZTOYMVVPJPA-GDLZYMKVSA-N 1 1 566.706 5.279 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000100371633 554356870 /nfs/dbraw/zinc/35/68/70/554356870.db2.gz INBRFTQMXLEIOH-MHZLTWQESA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000100371633 554356873 /nfs/dbraw/zinc/35/68/73/554356873.db2.gz INBRFTQMXLEIOH-MHZLTWQESA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372462 554357887 /nfs/dbraw/zinc/35/78/87/554357887.db2.gz NXXGCTNFELZLHN-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372462 554357889 /nfs/dbraw/zinc/35/78/89/554357889.db2.gz NXXGCTNFELZLHN-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100376985 554360306 /nfs/dbraw/zinc/36/03/06/554360306.db2.gz JNBKROUYCWSQMO-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000100376985 554360308 /nfs/dbraw/zinc/36/03/08/554360308.db2.gz JNBKROUYCWSQMO-GDLZYMKVSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100376823 554360345 /nfs/dbraw/zinc/36/03/45/554360345.db2.gz UBDKFFORLKCFHQ-SSEXGKCCSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000100376823 554360347 /nfs/dbraw/zinc/36/03/47/554360347.db2.gz UBDKFFORLKCFHQ-SSEXGKCCSA-N 1 1 536.680 5.384 40 0 KKABMO COc1ccc2cc(C[N@H+](CCc3ccc(OC)c(OC)c3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000100382750 554363758 /nfs/dbraw/zinc/36/37/58/554363758.db2.gz VJKOKCRAEYDNEL-GDLZYMKVSA-N 1 1 560.699 5.098 40 0 KKABMO COc1ccc2cc(C[N@@H+](CCc3ccc(OC)c(OC)c3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000100382750 554363759 /nfs/dbraw/zinc/36/37/59/554363759.db2.gz VJKOKCRAEYDNEL-GDLZYMKVSA-N 1 1 560.699 5.098 40 0 KKABMO CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000059331798 554391291 /nfs/dbraw/zinc/39/12/91/554391291.db2.gz AHEUUZIPDGESTH-UHFFFAOYSA-N 1 1 520.674 5.310 40 0 KKABMO CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000059331783 554391370 /nfs/dbraw/zinc/39/13/70/554391370.db2.gz KYJJGVAONTXKIL-UHFFFAOYSA-N 1 1 523.102 5.576 40 0 KKABMO CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000059364473 554392639 /nfs/dbraw/zinc/39/26/39/554392639.db2.gz PLOQAOPTFMOLKS-SPVIGGFHSA-N 1 1 711.900 6.984 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)NCCSCc3cccc(Cl)c3)cc2)CC1 ZINC000059436978 554395794 /nfs/dbraw/zinc/39/57/94/554395794.db2.gz KWTCSFHDBZGOKF-UHFFFAOYSA-N 1 1 510.103 5.334 40 0 KKABMO COc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000059930496 554479971 /nfs/dbraw/zinc/47/99/71/554479971.db2.gz RGXNKXSYYFWBKH-UHFFFAOYSA-N 1 1 599.753 5.217 40 0 KKABMO COc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC ZINC000059931189 554481349 /nfs/dbraw/zinc/48/13/49/554481349.db2.gz FGFPFTOFLHJNBB-UHFFFAOYSA-N 1 1 617.743 5.357 40 0 KKABMO Cc1ccc2c(c1C)NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059932651 554481778 /nfs/dbraw/zinc/48/17/78/554481778.db2.gz YOTKJXYNGWBHAW-XWXJLYGMSA-N 1 1 527.624 5.471 40 0 KKABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028502 554492948 /nfs/dbraw/zinc/49/29/48/554492948.db2.gz CQWXAVSSLWHTGB-SFHVURJKSA-N 1 1 566.045 6.644 40 0 KKABMO CCOC(=O)c1ccc(C2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)c(Cl)c3)CC2)cc1 ZINC000100864760 554497150 /nfs/dbraw/zinc/49/71/50/554497150.db2.gz ALDXCMQBIOUIGU-UHFFFAOYSA-N 1 1 551.090 7.610 40 0 KKABMO COc1cccc([C@@H]2[NH2+][C@@H](c3cccc(OC)c3)C3C(=O)C2[C@@H](c2cccc(OC)c2)N[C@@H]3c2cccc(OC)c2)c1 ZINC000100931681 554527476 /nfs/dbraw/zinc/52/74/76/554527476.db2.gz CSZKULCODFRMIR-HEOWHWMBSA-N 1 1 564.682 5.994 40 0 KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(OC(F)(F)F)cc4)n3)cn2)cc1 ZINC000067879644 554534608 /nfs/dbraw/zinc/53/46/08/554534608.db2.gz JASYSLFMMOOZDB-QFIPXVFZSA-N 1 1 539.514 5.628 40 0 biogenic,in-vitro KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(OC(F)(F)F)cc4)n3)cn2)cc1 ZINC000067879644 554534612 /nfs/dbraw/zinc/53/46/12/554534612.db2.gz JASYSLFMMOOZDB-QFIPXVFZSA-N 1 1 539.514 5.628 40 0 biogenic,in-vitro KKABMO O=C(Nc1ccc(Cc2ccc(NC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000100980083 554547387 /nfs/dbraw/zinc/54/73/87/554547387.db2.gz VCYCHRIUKGXOLA-UHFFFAOYSA-N 1 1 602.783 5.977 40 0 KKABMO O=C(c1cccc(Cl)c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216041 554682335 /nfs/dbraw/zinc/68/23/35/554682335.db2.gz KBOGEHFAANGPHC-UHFFFAOYSA-N 1 1 528.443 6.357 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000101215978 554682356 /nfs/dbraw/zinc/68/23/56/554682356.db2.gz TZGOEGLXKRPFGH-UHFFFAOYSA-N 1 1 572.496 6.430 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1 ZINC000101215987 554682378 /nfs/dbraw/zinc/68/23/78/554682378.db2.gz NTKJQXUJEZAFAQ-UHFFFAOYSA-N 1 1 545.687 6.537 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1 ZINC000101216402 554683531 /nfs/dbraw/zinc/68/35/31/554683531.db2.gz ABEPYVJYXKSNTK-UHFFFAOYSA-N 1 1 558.469 6.365 40 0 KKABMO Cc1ccc(N(C(=O)C[N@@H+](CCO)C2CCCCC2)[C@@H]2C[C@@H](C)N(C(=O)c3ccco3)c3ccc(C)cc32)cc1 ZINC000101994100 554864717 /nfs/dbraw/zinc/86/47/17/554864717.db2.gz YJXLQFWGGIPOKB-FYBSXPHGSA-N 1 1 543.708 6.037 40 0 KKABMO CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]2C[C@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C[C@@H]2CC)cc1 ZINC000102807550 555073421 /nfs/dbraw/zinc/07/34/21/555073421.db2.gz KQLDASGMVSYSES-HPHHPIBMSA-N 1 1 628.810 6.895 40 0 KKABMO COc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000102897326 555137483 /nfs/dbraw/zinc/13/74/83/555137483.db2.gz IOHJNHCBHSXXMW-JBXUNAHCSA-N 1 1 567.951 5.522 40 0 KKABMO COc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000102897326 555137488 /nfs/dbraw/zinc/13/74/88/555137488.db2.gz IOHJNHCBHSXXMW-JBXUNAHCSA-N 1 1 567.951 5.522 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288166 555353899 /nfs/dbraw/zinc/35/38/99/555353899.db2.gz AHFNMMAQBICXPE-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288166 555353902 /nfs/dbraw/zinc/35/39/02/555353902.db2.gz AHFNMMAQBICXPE-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288179 555353919 /nfs/dbraw/zinc/35/39/19/555353919.db2.gz LHADHGYKPBKRIF-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288179 555353922 /nfs/dbraw/zinc/35/39/22/555353922.db2.gz LHADHGYKPBKRIF-VCOLMLNVSA-N 1 1 556.062 5.452 40 0 KKABMO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000103521196 555426498 /nfs/dbraw/zinc/42/64/98/555426498.db2.gz NRGHWCRBXVLCKT-POTDNYQPSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000103521196 555426499 /nfs/dbraw/zinc/42/64/99/555426499.db2.gz NRGHWCRBXVLCKT-POTDNYQPSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 ZINC000103531221 555431583 /nfs/dbraw/zinc/43/15/83/555431583.db2.gz UWNPSUUQEKKVKV-POTDNYQPSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 ZINC000103531221 555431585 /nfs/dbraw/zinc/43/15/85/555431585.db2.gz UWNPSUUQEKKVKV-POTDNYQPSA-N 1 1 531.534 5.476 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3OC)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288122 571361485 /nfs/dbraw/zinc/36/14/85/571361485.db2.gz WSIZNCCWQBZODB-YUIGLEDNSA-N 1 1 584.672 6.466 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288110 571361605 /nfs/dbraw/zinc/36/16/05/571361605.db2.gz BHTAONNSBUPQGY-LRXFEKEMSA-N 1 1 554.646 6.457 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288110 571361606 /nfs/dbraw/zinc/36/16/06/571361606.db2.gz BHTAONNSBUPQGY-LRXFEKEMSA-N 1 1 554.646 6.457 40 0 KKABMO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103288110 571361607 /nfs/dbraw/zinc/36/16/07/571361607.db2.gz BHTAONNSBUPQGY-LRXFEKEMSA-N 1 1 554.646 6.457 40 0 KKABMO O=C(c1cc2ccccc2o1)[C@H]1[C@H](C(=O)c2ccccc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103528031 571361717 /nfs/dbraw/zinc/36/17/17/571361717.db2.gz KFHVULANIPBEHT-GYEXEWKGSA-N 1 1 571.032 7.068 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1C ZINC000222682444 571383814 /nfs/dbraw/zinc/38/38/14/571383814.db2.gz BQSSXOKZRNSFKU-UHFFFAOYSA-N 1 1 553.084 5.303 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222727708 571390169 /nfs/dbraw/zinc/39/01/69/571390169.db2.gz ZFJOJXIELKWBKY-UHFFFAOYSA-N 1 1 589.899 5.059 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1Cl ZINC000222741296 571392008 /nfs/dbraw/zinc/39/20/08/571392008.db2.gz FPBNACQAPMMOLS-UHFFFAOYSA-N 1 1 573.502 5.648 40 0 KKABMO Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222802497 571399643 /nfs/dbraw/zinc/39/96/43/571399643.db2.gz OUKFENJSPHISLC-UHFFFAOYSA-N 1 1 559.475 5.258 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc(I)c1 ZINC000105318104 571400486 /nfs/dbraw/zinc/40/04/86/571400486.db2.gz CIBHPOUKWOUYJT-UHFFFAOYSA-N 1 1 590.918 5.394 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc(Br)ccc1Cl ZINC000105318072 571400510 /nfs/dbraw/zinc/40/05/10/571400510.db2.gz QIJHFFDJMOTNSQ-UHFFFAOYSA-N 1 1 578.363 6.205 40 0 KKABMO CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000105318140 571400535 /nfs/dbraw/zinc/40/05/35/571400535.db2.gz LBUZPNRBFHWDAV-UHFFFAOYSA-N 1 1 537.129 5.968 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCNc3cc[nH+]c4cc(Cl)ccc34)c(C)c2)cc1 ZINC000222809428 571400723 /nfs/dbraw/zinc/40/07/23/571400723.db2.gz ZAULOLHTISVXGS-UHFFFAOYSA-N 1 1 569.083 5.003 40 0 KKABMO COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105318164 571400756 /nfs/dbraw/zinc/40/07/56/571400756.db2.gz ZTBLLHWAZRQGGC-UHFFFAOYSA-N 1 1 545.108 5.951 40 0 KKABMO COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105318150 571400759 /nfs/dbraw/zinc/40/07/59/571400759.db2.gz UBHDAKZLUDXKDU-UHFFFAOYSA-N 1 1 573.944 5.560 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000105318305 571400804 /nfs/dbraw/zinc/40/08/04/571400804.db2.gz OXMFDXDTMKHHHG-UHFFFAOYSA-N 1 1 593.522 6.297 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 ZINC000105318831 571401045 /nfs/dbraw/zinc/40/10/45/571401045.db2.gz IRPPLJLFUWYUDV-JXMROGBWSA-N 1 1 549.911 6.185 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2Cl)CC1 ZINC000105318838 571401221 /nfs/dbraw/zinc/40/12/21/571401221.db2.gz RHOHJAGHHRGQLW-UHFFFAOYSA-N 1 1 523.873 5.785 40 0 KKABMO COc1c(Br)c2ccccc2cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105322678 571403134 /nfs/dbraw/zinc/40/31/34/571403134.db2.gz VYKFOARUGDPHLG-UHFFFAOYSA-N 1 1 564.911 6.839 40 0 KKABMO O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000105322710 571403247 /nfs/dbraw/zinc/40/32/47/571403247.db2.gz FSGHGMGSUUGLIU-ZRDIBKRKSA-N 1 1 550.461 7.367 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C)cc1 ZINC000107258551 571420042 /nfs/dbraw/zinc/42/00/42/571420042.db2.gz DRYPUXWCSXNDDE-UHFFFAOYSA-N 1 1 553.728 5.433 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(C(F)(F)F)c2)cc1 ZINC000107258050 571420053 /nfs/dbraw/zinc/42/00/53/571420053.db2.gz ZFCQTKLKEGBCEJ-UHFFFAOYSA-N 1 1 607.698 6.143 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Cl)cc2C)cc1 ZINC000107553641 571420349 /nfs/dbraw/zinc/42/03/49/571420349.db2.gz KSSGALIIKONVDL-UHFFFAOYSA-N 1 1 588.173 6.086 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)ccc2C)cc1 ZINC000107588264 571420422 /nfs/dbraw/zinc/42/04/22/571420422.db2.gz NKKLCZOZNDTXRW-UHFFFAOYSA-N 1 1 588.173 6.086 40 0 KKABMO COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2)c1 ZINC000108543750 571426084 /nfs/dbraw/zinc/42/60/84/571426084.db2.gz FOPQDPAUPSRGJB-UHFFFAOYSA-N 1 1 544.073 5.009 40 0 KKABMO O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000109072226 571428375 /nfs/dbraw/zinc/42/83/75/571428375.db2.gz DBCJTCIABMIRKQ-UHFFFAOYSA-N 1 1 593.671 5.835 40 0 KKABMO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C2CCCCC2)cc1Cl ZINC000109108199 571428437 /nfs/dbraw/zinc/42/84/37/571428437.db2.gz FHIVMXOBLUQANU-UHFFFAOYSA-N 1 1 596.193 5.606 40 0 KKABMO CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=C[C@H](OC(=O)CC[N@@H+]5C[C@H](C)C[C@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118919109 571445601 /nfs/dbraw/zinc/44/56/01/571445601.db2.gz CPJHDWYZEVQMHG-OUFYMKOZSA-N 1 1 553.784 6.286 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1Cl ZINC000224137684 571484054 /nfs/dbraw/zinc/48/40/54/571484054.db2.gz VMIUYSHCPZVPQO-UHFFFAOYSA-N 1 1 527.064 6.475 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 ZINC000224221675 571500033 /nfs/dbraw/zinc/50/00/33/571500033.db2.gz SIRURAOLLXCYEF-UHFFFAOYSA-N 1 1 568.717 7.489 40 0 KKABMO COc1ccc(OCc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2OC)cc1 ZINC000224269521 571510509 /nfs/dbraw/zinc/51/05/09/571510509.db2.gz IJNBFNNFEQZPCF-UHFFFAOYSA-N 1 1 522.645 5.830 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C ZINC000224281314 571512509 /nfs/dbraw/zinc/51/25/09/571512509.db2.gz WSUZIEHKJPOHOL-UHFFFAOYSA-N 1 1 534.700 6.747 40 0 KKABMO Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000224345641 571527168 /nfs/dbraw/zinc/52/71/68/571527168.db2.gz JMJMWWYDGGEGTG-UHFFFAOYSA-N 1 1 567.755 5.817 40 0 KKABMO CC(C)(C)C[C@@H]1[N@H+]2[C@H](C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150663380 571528164 /nfs/dbraw/zinc/52/81/64/571528164.db2.gz RPMFQFBFADLWIT-QZPCWIGHSA-N 1 1 643.586 8.635 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cccc(C)c1 ZINC000224387646 571535761 /nfs/dbraw/zinc/53/57/61/571535761.db2.gz KIXKEULXYWRBAA-UHFFFAOYSA-N 1 1 520.673 6.520 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000224568714 571576531 /nfs/dbraw/zinc/57/65/31/571576531.db2.gz MOYWZNLCTGYBJH-UHFFFAOYSA-N 1 1 585.726 5.131 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2Cl)c1C ZINC000224608518 571585698 /nfs/dbraw/zinc/58/56/98/571585698.db2.gz SOSQLHSCKBLHPS-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO C[C@@H]1Cc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 ZINC000215879671 571586749 /nfs/dbraw/zinc/58/67/49/571586749.db2.gz NLUFBUHLJASCPI-XMMPIXPASA-N 1 1 569.702 5.513 40 0 KKABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)cc2)C1 ZINC000215978067 571590385 /nfs/dbraw/zinc/59/03/85/571590385.db2.gz NUBLTKWEMDLUEY-GOSISDBHSA-N 1 1 532.493 6.278 40 0 KKABMO Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224719097 571609895 /nfs/dbraw/zinc/60/98/95/571609895.db2.gz LATUBFINDDURJI-UHFFFAOYSA-N 1 1 604.172 5.806 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 ZINC000224783461 571616646 /nfs/dbraw/zinc/61/66/46/571616646.db2.gz URYCEGVAWRFDLT-UHFFFAOYSA-N 1 1 583.754 5.372 40 0 KKABMO O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000224888872 571627022 /nfs/dbraw/zinc/62/70/22/571627022.db2.gz CEKNYFJDODFESC-UHFFFAOYSA-N 1 1 530.466 5.971 40 0 KKABMO O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000224963606 571634492 /nfs/dbraw/zinc/63/44/92/571634492.db2.gz VTEJDHVTKDLHIY-UHFFFAOYSA-N 1 1 534.059 7.209 40 0 KKABMO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260822897 571732198 /nfs/dbraw/zinc/73/21/98/571732198.db2.gz BTODGSGZMUKSJS-RBISFHTESA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260822897 571732199 /nfs/dbraw/zinc/73/21/99/571732199.db2.gz BTODGSGZMUKSJS-RBISFHTESA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000260822868 571732201 /nfs/dbraw/zinc/73/22/01/571732201.db2.gz BHJUEWFERNNSRG-NEKDWFFYSA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000260822868 571732204 /nfs/dbraw/zinc/73/22/04/571732204.db2.gz BHJUEWFERNNSRG-NEKDWFFYSA-N 1 1 552.502 5.359 40 0 KKABMO CCN(c1ccc2sc(C(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2c1)S(=O)(=O)c1ccc(C)cc1 ZINC000225853548 572077071 /nfs/dbraw/zinc/07/70/71/572077071.db2.gz QCXYANNMBZYFAE-UHFFFAOYSA-N 1 1 593.174 6.859 40 0 KKABMO CCN(c1ccc2sc(C(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000225856582 572077774 /nfs/dbraw/zinc/07/77/74/572077774.db2.gz SLLRVKAOGOPSKX-UHFFFAOYSA-N 1 1 609.173 6.559 40 0 KKABMO O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225865114 572079154 /nfs/dbraw/zinc/07/91/54/572079154.db2.gz GWIBJFDLJCSHTR-UHFFFAOYSA-N 1 1 586.157 6.029 40 0 KKABMO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCC[N@H+](Cc5c(Cl)cccc5Cl)C4)cc32)cc1 ZINC000225910162 572081373 /nfs/dbraw/zinc/08/13/73/572081373.db2.gz JZAMNEDMANAMOL-OAQYLSRUSA-N 1 1 538.475 6.056 40 0 KKABMO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCC[N@@H+](Cc5c(Cl)cccc5Cl)C4)cc32)cc1 ZINC000225910162 572081378 /nfs/dbraw/zinc/08/13/78/572081378.db2.gz JZAMNEDMANAMOL-OAQYLSRUSA-N 1 1 538.475 6.056 40 0 KKABMO Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000225984966 572092683 /nfs/dbraw/zinc/09/26/83/572092683.db2.gz ZVRLMHUEIAWZGN-UHFFFAOYSA-N 1 1 553.728 5.296 40 0 KKABMO CN(c1ccc(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225986221 572093507 /nfs/dbraw/zinc/09/35/07/572093507.db2.gz ASYKLTCYCCRZLC-UHFFFAOYSA-N 1 1 543.476 5.138 40 0 KKABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226006554 572101816 /nfs/dbraw/zinc/10/18/16/572101816.db2.gz VYAASLWVKXLGDZ-UHFFFAOYSA-N 1 1 601.954 5.112 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226017606 572105599 /nfs/dbraw/zinc/10/55/99/572105599.db2.gz PJMDCUBENBHOJQ-UHFFFAOYSA-N 1 1 591.948 6.004 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2c(F)cccc2Cl)cc1 ZINC000226024693 572107819 /nfs/dbraw/zinc/10/78/19/572107819.db2.gz QEFTUIHASPENET-UHFFFAOYSA-N 1 1 575.493 5.408 40 0 KKABMO COc1ccc([C@@H]2C[C@@H](OC(=O)CCc3ccc(OCc4ccccc4)cc3)C[C@@H]3CCCC[N@H+]32)cc1OCc1ccccc1 ZINC000226326021 572136066 /nfs/dbraw/zinc/13/60/66/572136066.db2.gz IHLCKJQSLDCITQ-QBDOPFNQSA-N 1 1 605.775 8.087 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CC[NH+]([C@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000245227416 572204258 /nfs/dbraw/zinc/20/42/58/572204258.db2.gz LSPMWFUTMYCCNB-VSACWKETSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)[NH+]1CCN([C@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000245227416 572204260 /nfs/dbraw/zinc/20/42/60/572204260.db2.gz LSPMWFUTMYCCNB-VSACWKETSA-N 1 1 526.688 6.604 40 0 KKABMO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(Cl)c2)cc1 ZINC000408636162 572293045 /nfs/dbraw/zinc/29/30/45/572293045.db2.gz MDNSPXYGDPLZOD-UHFFFAOYSA-N 1 1 606.144 5.462 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408636718 572293634 /nfs/dbraw/zinc/29/36/34/572293634.db2.gz UELAJDLRBXQQGE-UHFFFAOYSA-N 1 1 597.781 5.171 40 0 KKABMO COc1ccc(CN2CCC[N@H+](Cc3cccc(OC)c3)[C@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000253562921 572300208 /nfs/dbraw/zinc/30/02/08/572300208.db2.gz DVFMNUKFWIYMRS-UMSFTDKQSA-N 1 1 517.673 7.259 40 0 KKABMO COc1ccc(CN2CCC[N@@H+](Cc3cccc(OC)c3)[C@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000253562921 572300210 /nfs/dbraw/zinc/30/02/10/572300210.db2.gz DVFMNUKFWIYMRS-UMSFTDKQSA-N 1 1 517.673 7.259 40 0 KKABMO COc1ccc(C[N@@H+]2CCCN(Cc3cccc(OC)c3)[C@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000253562921 572300211 /nfs/dbraw/zinc/30/02/11/572300211.db2.gz DVFMNUKFWIYMRS-UMSFTDKQSA-N 1 1 517.673 7.259 40 0 KKABMO COc1ccc(C[N@H+]2CCCN(Cc3cccc(OC)c3)[C@H]2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000253562921 572300213 /nfs/dbraw/zinc/30/02/13/572300213.db2.gz DVFMNUKFWIYMRS-UMSFTDKQSA-N 1 1 517.673 7.259 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OC[C@](CN1CCC[C@@H](C)C1)(C[N@H+]1CCC[C@H](C)C1)C2=O ZINC000253588312 572300568 /nfs/dbraw/zinc/30/05/68/572300568.db2.gz WDTMDVAXGLOIFW-CZKAHXPPSA-N 1 1 542.356 5.545 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OC[C@@](CN1CCC[C@H](C)C1)(C[N@@H+]1CCC[C@@H](C)C1)C2=O ZINC000253588312 572300570 /nfs/dbraw/zinc/30/05/70/572300570.db2.gz WDTMDVAXGLOIFW-CZKAHXPPSA-N 1 1 542.356 5.545 40 0 KKABMO Cc1c(Br)cc2c(c1Br)OC[C@@](CN1CCC[C@H](C)C1)(C[N@H+]1CCC[C@@H](C)C1)C2=O ZINC000253588312 572300571 /nfs/dbraw/zinc/30/05/71/572300571.db2.gz WDTMDVAXGLOIFW-CZKAHXPPSA-N 1 1 542.356 5.545 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 ZINC000257199701 572306291 /nfs/dbraw/zinc/30/62/91/572306291.db2.gz AANVFTXPUBQAOW-NDEPHWFRSA-N 1 1 515.098 5.140 40 0 KKABMO CC1(C)Oc2ccc(-c3ccccc3)cc2[C@@H]2O[C@H](CC(=O)N(CCC[NH+]3CCOCC3)Cc3ccccc3Cl)CC[C@H]21 ZINC000257204410 572306684 /nfs/dbraw/zinc/30/66/84/572306684.db2.gz AUKWLBHINFCMFI-CQUMZHQQSA-N 1 1 603.203 7.156 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl ZINC000257237087 572309886 /nfs/dbraw/zinc/30/98/86/572309886.db2.gz HFDIMHILRMYONT-SSEXGKCCSA-N 1 1 556.534 6.003 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cn(C)c4ccccc34)C2)ccc1Cl ZINC000257246559 572310726 /nfs/dbraw/zinc/31/07/26/572310726.db2.gz IURHQEOOOWEHNV-MGBGTMOVSA-N 1 1 544.139 6.850 40 0 KKABMO C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(C[N@@H+](CCCN3CCOCC3)Cc3cccc(Cl)c3)cc1OC2(C)C ZINC000257251418 572311194 /nfs/dbraw/zinc/31/11/94/572311194.db2.gz JQRSORMZKCEFMV-STODOFRLSA-N 1 1 619.246 7.671 40 0 KKABMO Cc1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)s1 ZINC000257263963 572312279 /nfs/dbraw/zinc/31/22/79/572312279.db2.gz LSGZAABBTZLDBY-PMERELPUSA-N 1 1 525.158 7.037 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2cccc(Cl)c2)Cc2ccc(Cl)c(F)c2)C1 ZINC000257264206 572312421 /nfs/dbraw/zinc/31/24/21/572312421.db2.gz LTIPUEMLJCWAKA-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2cccc(Cl)c2)Cc2ccc(Cl)c(F)c2)C1 ZINC000257264206 572312423 /nfs/dbraw/zinc/31/24/23/572312423.db2.gz LTIPUEMLJCWAKA-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO COCCn1c(C)cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c1C ZINC000257274103 572313220 /nfs/dbraw/zinc/31/32/20/572313220.db2.gz NJOTXHHEFBIKGW-XIFFEERXSA-N 1 1 566.186 6.423 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cc(F)ccc3C)C2)ccc1Cl ZINC000257282254 572314071 /nfs/dbraw/zinc/31/40/71/572314071.db2.gz OTAVQGLIZVNMFK-HKBQPEDESA-N 1 1 523.092 6.806 40 0 KKABMO CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 ZINC000257286096 572314546 /nfs/dbraw/zinc/31/45/46/572314546.db2.gz PKFKYJFJDLGXEZ-IGKIAQTJSA-N 1 1 581.555 5.504 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cnn(C4CCCCC4)c3)C2)ccc1Cl ZINC000257287731 572314607 /nfs/dbraw/zinc/31/46/07/572314607.db2.gz PRGQSTHMLQXKMQ-LJAQVGFWSA-N 1 1 529.125 5.260 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3ccnn3C(C)C)C2)ccc1Cl ZINC000257291437 572314999 /nfs/dbraw/zinc/31/49/99/572314999.db2.gz QGYYATSPYMZMRA-SSEXGKCCSA-N 1 1 523.121 6.136 40 0 KKABMO Cc1nn(C)cc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257319016 572317673 /nfs/dbraw/zinc/31/76/73/572317673.db2.gz VQISHCVNRCZHQV-GDLZYMKVSA-N 1 1 509.094 5.400 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc3[nH]ccc32)C1 ZINC000257319398 572317882 /nfs/dbraw/zinc/31/78/82/572317882.db2.gz VSGPDODRBQPXKA-LOYHVIPDSA-N 1 1 508.622 5.076 40 0 KKABMO CCc1nc(C)c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)[nH]1 ZINC000257325912 572318268 /nfs/dbraw/zinc/31/82/68/572318268.db2.gz WUYZUZJOFCBZDC-SSEXGKCCSA-N 1 1 523.121 5.952 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(F)c2)C1 ZINC000257326460 572318484 /nfs/dbraw/zinc/31/84/84/572318484.db2.gz WXHIMVQWKKFTRX-VSGBNLITSA-N 1 1 522.020 5.387 40 0 KKABMO CCc1ccc2c(c1)[C@@H]1O[C@H](CC(=O)N(CCC[NH+]3CCOCC3)Cc3cccc(Cl)c3)CC[C@H]1C(C)(C)O2 ZINC000257329265 572318791 /nfs/dbraw/zinc/31/87/91/572318791.db2.gz XJCSUTJLBSPRSH-WITQPIFISA-N 1 1 555.159 6.051 40 0 KKABMO CCCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c2ccccc21 ZINC000257343716 572320217 /nfs/dbraw/zinc/32/02/17/572320217.db2.gz ZUCWJLYDGAZGCO-WJOKGBTCSA-N 1 1 538.132 5.923 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)cc2)CC1 ZINC000408927146 1070245832 /nfs/dbraw/zinc/24/58/32/1070245832.db2.gz STURTMSGWUVLRN-UHFFFAOYSA-N 1 1 570.715 5.379 40 0 KKABMO O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409196994 1070617120 /nfs/dbraw/zinc/61/71/20/1070617120.db2.gz ZHEAARGJDZZBIY-UHFFFAOYSA-N 1 1 653.042 6.227 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409369619 1070893037 /nfs/dbraw/zinc/89/30/37/1070893037.db2.gz RVURRDXIIUMQJD-UHFFFAOYSA-N 1 1 515.506 6.464 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1C ZINC000409377323 1070903756 /nfs/dbraw/zinc/90/37/56/1070903756.db2.gz GHKPTRDXPBEXDF-UHFFFAOYSA-N 1 1 569.727 5.417 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OC ZINC000585270643 1071018551 /nfs/dbraw/zinc/01/85/51/1071018551.db2.gz HLYKTZRKSWCNAJ-WJOKGBTCSA-N 1 1 521.702 5.682 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OC ZINC000585270556 1071018897 /nfs/dbraw/zinc/01/88/97/1071018897.db2.gz FSAOXUZGKFWCDY-GDLZYMKVSA-N 1 1 562.538 6.026 40 0 KKABMO Cc1noc(C)c1COc1ccc(C[N@@H+](CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1 ZINC000585270498 1071019394 /nfs/dbraw/zinc/01/93/94/1071019394.db2.gz XYCWYSJRQNXEHV-DEOSSOPVSA-N 1 1 531.678 5.329 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OCCCn1ccnc1C ZINC000585270161 1071021298 /nfs/dbraw/zinc/02/12/98/1071021298.db2.gz CNMVJZXOXWVKIK-SSEXGKCCSA-N 1 1 507.675 5.428 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1 ZINC000585271231 1071025071 /nfs/dbraw/zinc/02/50/71/1071025071.db2.gz LUZPFSMMTJQLEA-AREMUKBSSA-N 1 1 520.457 5.074 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1ccnc1 ZINC000585271205 1071025427 /nfs/dbraw/zinc/02/54/27/1071025427.db2.gz LKTUCKDXFMLOOM-AREMUKBSSA-N 1 1 520.457 5.074 40 0 KKABMO Cc1nccn1CCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585274225 1071031144 /nfs/dbraw/zinc/03/11/44/1071031144.db2.gz UOTYXUOYJFKNGG-AREMUKBSSA-N 1 1 504.458 5.373 40 0 KKABMO Cc1cnn(CCOc2cccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)c2)c1 ZINC000585271899 1071026946 /nfs/dbraw/zinc/02/69/46/1071026946.db2.gz PWFCALHCEOVWJD-SANMLTNESA-N 1 1 504.458 5.373 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1ccnc1C ZINC000585272636 1071027540 /nfs/dbraw/zinc/02/75/40/1071027540.db2.gz UXLSKXHMUDFSAA-NDEPHWFRSA-N 1 1 548.511 5.772 40 0 KKABMO Cc1nccn1CCCOc1cccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585272613 1071027690 /nfs/dbraw/zinc/02/76/90/1071027690.db2.gz UNRGSXMMPZASBO-MHZLTWQESA-N 1 1 518.485 5.763 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1ccnc1 ZINC000585272285 1071032387 /nfs/dbraw/zinc/03/23/87/1071032387.db2.gz RWOJSHAVGDLSOE-MHZLTWQESA-N 1 1 534.484 5.464 40 0 KKABMO CCc1nccn1CCOc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OC ZINC000585272252 1071032523 /nfs/dbraw/zinc/03/25/23/1071032523.db2.gz RNSWWMJXJTXWIC-NDEPHWFRSA-N 1 1 548.511 5.636 40 0 KKABMO O=C1CCCCCN1CCCOc1cccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585273506 1071033203 /nfs/dbraw/zinc/03/32/03/1071033203.db2.gz SCMWRMANWUVDOF-LJAQVGFWSA-N 1 1 549.539 5.961 40 0 KKABMO CCc1nccn1CCOc1cc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OC ZINC000585273321 1071033900 /nfs/dbraw/zinc/03/39/00/1071033900.db2.gz ZMTGZIFTIABGNQ-SSEXGKCCSA-N 1 1 507.675 5.292 40 0 KKABMO O=C1CCCCN1CCCOc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585278976 1071034389 /nfs/dbraw/zinc/03/43/89/1071034389.db2.gz BHUIFKQSAZCJQZ-MUUNZHRXSA-N 1 1 535.512 5.571 40 0 KKABMO CC(C)Oc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370224 1071307043 /nfs/dbraw/zinc/30/70/43/1071307043.db2.gz GATDCOANDSLCMG-XKEBTDTJSA-N 1 1 589.091 7.109 40 0 KKABMO O=C(Nc1ccc(Cl)cc1)[C@H]1C(=C(O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 ZINC000150510312 1071327602 /nfs/dbraw/zinc/32/76/02/1071327602.db2.gz PNUXIBNCEKCHLP-HPLSSJBTSA-N 1 1 624.922 6.840 40 0 KKABMO O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408703106 1071445104 /nfs/dbraw/zinc/44/51/04/1071445104.db2.gz DRAMFKKXTGHEIS-UMSFTDKQSA-N 1 1 582.169 6.662 40 0 KKABMO O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408703108 1071445250 /nfs/dbraw/zinc/44/52/50/1071445250.db2.gz DRAMFKKXTGHEIS-UUWRZZSWSA-N 1 1 582.169 6.662 40 0 KKABMO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408700807 1071453717 /nfs/dbraw/zinc/45/37/17/1071453717.db2.gz MELZTYLKQOTNNT-UHFFFAOYSA-N 1 1 531.722 5.107 40 0 KKABMO O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714963 1071470855 /nfs/dbraw/zinc/47/08/55/1071470855.db2.gz ZNSGNPXWOUJARK-SANMLTNESA-N 1 1 586.585 5.469 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000408710440 1071508555 /nfs/dbraw/zinc/50/85/55/1071508555.db2.gz WZQFHBOASZXSDL-UHFFFAOYSA-N 1 1 536.456 5.784 40 0 KKABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408993759 1071564338 /nfs/dbraw/zinc/56/43/38/1071564338.db2.gz XJNBCPVDBJZFNK-HSZRJFAPSA-N 1 1 502.036 5.256 40 0 KKABMO O=C(Nc1ccc(Cl)cc1)[C@H]([NH2+]CCCN[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 ZINC000408734052 1071567760 /nfs/dbraw/zinc/56/77/60/1071567760.db2.gz GMWBGLVMTVJDJG-ISILISOKSA-N 1 1 561.513 6.623 40 0 KKABMO C[C@H](C[NH2+][C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)N[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734113 1071567840 /nfs/dbraw/zinc/56/78/40/1071567840.db2.gz KIITYECIVFWLRE-AUDJAPFVSA-N 1 1 561.513 6.621 40 0 KKABMO C[C@H](CN[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1)[NH2+][C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734113 1071567849 /nfs/dbraw/zinc/56/78/49/1071567849.db2.gz KIITYECIVFWLRE-AUDJAPFVSA-N 1 1 561.513 6.621 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000409373538 1072624231 /nfs/dbraw/zinc/62/42/31/1072624231.db2.gz VKTMHQPEQCQDEN-UHFFFAOYSA-N 1 1 501.479 6.074 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccc(C)cc1 ZINC000409374253 1072639857 /nfs/dbraw/zinc/63/98/57/1072639857.db2.gz YYIVZFMZZGRALN-UHFFFAOYSA-N 1 1 539.539 6.229 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccccc1Cl ZINC000409373107 1072643066 /nfs/dbraw/zinc/64/30/66/1072643066.db2.gz POEOYXJADWDLOJ-UHFFFAOYSA-N 1 1 545.930 6.183 40 0 KKABMO S=C(c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409369240 1072659772 /nfs/dbraw/zinc/65/97/72/1072659772.db2.gz ISJDPQMHAZTDEP-UHFFFAOYSA-N 1 1 550.349 6.828 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409368987 1072661941 /nfs/dbraw/zinc/66/19/41/1072661941.db2.gz WIFUYUWHDLGJBX-UHFFFAOYSA-N 1 1 594.402 7.227 40 0 KKABMO C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1)c1ccccc1 ZINC000409388429 1072737115 /nfs/dbraw/zinc/73/71/15/1072737115.db2.gz HAJPQDXMEGBJDO-VWLOTQADSA-N 1 1 604.172 5.692 40 0 KKABMO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(Cl)c2)cc1 ZINC000409177545 1072822921 /nfs/dbraw/zinc/82/29/21/1072822921.db2.gz BUHJNOJZMUOFQC-UHFFFAOYSA-N 1 1 590.145 5.478 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CC[N@H+]1C ZINC001560409998 1073195786 /nfs/dbraw/zinc/19/57/86/1073195786.db2.gz GPESGMFRYLJMRY-LJAQVGFWSA-N 1 1 605.711 6.713 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CC[N@@H+]1C ZINC001560409998 1073195790 /nfs/dbraw/zinc/19/57/90/1073195790.db2.gz GPESGMFRYLJMRY-LJAQVGFWSA-N 1 1 605.711 6.713 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000409259211 1073241909 /nfs/dbraw/zinc/24/19/09/1073241909.db2.gz XFINTWIQHZZXOZ-UHFFFAOYSA-N 1 1 544.504 5.513 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409269011 1073280103 /nfs/dbraw/zinc/28/01/03/1073280103.db2.gz CVDZVTGISAHXMW-UHFFFAOYSA-N 1 1 543.611 5.225 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375029 551655924 /nfs/dbraw/zinc/65/59/24/551655924.db2.gz PXZMTORZUJTZLB-VWLOTQADSA-N 1 1 532.689 5.100 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375029 551655926 /nfs/dbraw/zinc/65/59/26/551655926.db2.gz PXZMTORZUJTZLB-VWLOTQADSA-N 1 1 532.689 5.100 40 0 KKABMO O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000002799192 552193656 /nfs/dbraw/zinc/19/36/56/552193656.db2.gz GDISTVQJTCBHHL-UHFFFAOYSA-N 1 1 574.672 6.287 40 0 KKABMO OC[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C[N@H+]1Cc1ccccc1 ZINC000005888259 552511446 /nfs/dbraw/zinc/51/14/46/552511446.db2.gz YAEJOANLERDYGA-YLWZKEKXSA-N 1 1 523.673 5.619 40 0 KKABMO Cc1cc(C)c(C)c(Oc2c(=O)c3ccc(OC(=O)c4ccc(Cl)cc4)c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)c1 ZINC000006166837 552557259 /nfs/dbraw/zinc/55/72/59/552557259.db2.gz DUDNFZFCADHLHW-UHFFFAOYSA-N 1 1 614.060 8.634 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196885 552569171 /nfs/dbraw/zinc/56/91/71/552569171.db2.gz CITOOSIWNPCQMU-MHZLTWQESA-N 1 1 512.658 5.097 40 0 KKABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006196885 552569172 /nfs/dbraw/zinc/56/91/72/552569172.db2.gz CITOOSIWNPCQMU-MHZLTWQESA-N 1 1 512.658 5.097 40 0 KKABMO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006301152 552580408 /nfs/dbraw/zinc/58/04/08/552580408.db2.gz PILMDMHETSLNMI-HHHXNRCGSA-N 1 1 514.649 5.455 40 0 KKABMO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006301152 552580409 /nfs/dbraw/zinc/58/04/09/552580409.db2.gz PILMDMHETSLNMI-HHHXNRCGSA-N 1 1 514.649 5.455 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2cc3ccccc3c(Br)c2OC)CC1 ZINC000008902324 553182777 /nfs/dbraw/zinc/18/27/77/553182777.db2.gz KUIAMCMPUVUZEL-UHFFFAOYSA-N 1 1 502.840 5.659 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 ZINC000013063707 553443744 /nfs/dbraw/zinc/44/37/44/553443744.db2.gz DMYMUTOHZDXGPO-HHHXNRCGSA-N 1 1 500.647 5.030 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 ZINC000013063707 553443747 /nfs/dbraw/zinc/44/37/47/553443747.db2.gz DMYMUTOHZDXGPO-HHHXNRCGSA-N 1 1 500.647 5.030 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065073 553444360 /nfs/dbraw/zinc/44/43/60/553444360.db2.gz XLTZXWJLNBJRQG-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065073 553444361 /nfs/dbraw/zinc/44/43/61/553444361.db2.gz XLTZXWJLNBJRQG-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495942 553463264 /nfs/dbraw/zinc/46/32/64/553463264.db2.gz XDOAYEYETWQKEX-MUUNZHRXSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495942 553463266 /nfs/dbraw/zinc/46/32/66/553463266.db2.gz XDOAYEYETWQKEX-MUUNZHRXSA-N 1 1 512.702 6.141 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495905 553463352 /nfs/dbraw/zinc/46/33/52/553463352.db2.gz KRBDBDSBAQFTBP-SANMLTNESA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495905 553463355 /nfs/dbraw/zinc/46/33/55/553463355.db2.gz KRBDBDSBAQFTBP-SANMLTNESA-N 1 1 500.691 5.781 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495966 553463561 /nfs/dbraw/zinc/46/35/61/553463561.db2.gz CUOXREYGUGJONN-XMMPIXPASA-N 1 1 532.689 5.181 40 0 KKABMO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495966 553463562 /nfs/dbraw/zinc/46/35/62/553463562.db2.gz CUOXREYGUGJONN-XMMPIXPASA-N 1 1 532.689 5.181 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495952 553463576 /nfs/dbraw/zinc/46/35/76/553463576.db2.gz FZSFSRUBRRWAJR-MHZLTWQESA-N 1 1 516.690 5.563 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495952 553463577 /nfs/dbraw/zinc/46/35/77/553463577.db2.gz FZSFSRUBRRWAJR-MHZLTWQESA-N 1 1 516.690 5.563 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495955 553463582 /nfs/dbraw/zinc/46/35/82/553463582.db2.gz VCXVWGXMWFOGCK-MUUNZHRXSA-N 1 1 514.674 5.533 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3cccc(C)c3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013495955 553463583 /nfs/dbraw/zinc/46/35/83/553463583.db2.gz VCXVWGXMWFOGCK-MUUNZHRXSA-N 1 1 514.674 5.533 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501075 553466545 /nfs/dbraw/zinc/46/65/45/553466545.db2.gz YQRZHGODIXDGAL-SANMLTNESA-N 1 1 500.647 5.084 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501075 553466547 /nfs/dbraw/zinc/46/65/47/553466547.db2.gz YQRZHGODIXDGAL-SANMLTNESA-N 1 1 500.647 5.084 40 0 KKABMO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F ZINC000013565006 553472673 /nfs/dbraw/zinc/47/26/73/553472673.db2.gz MFAFPVNCCDZDCW-UHFFFAOYSA-N 1 1 506.647 5.664 40 0 KKABMO [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1 ZINC000016931423 553584054 /nfs/dbraw/zinc/58/40/54/553584054.db2.gz PFTUGVQFOKWUOS-YTTGMZPUSA-N 1 1 529.705 7.372 40 0 KKABMO COc1ccc(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@H+](C)CC4)c2c1-c1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000082174951 553674073 /nfs/dbraw/zinc/67/40/73/553674073.db2.gz KBEXONGJLNVSDE-RRPNLBNLSA-N 1 1 664.799 7.035 40 0 KKABMO COc1ccc(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@@H+](C)CC4)c2c1-c1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000082174951 553674075 /nfs/dbraw/zinc/67/40/75/553674075.db2.gz KBEXONGJLNVSDE-RRPNLBNLSA-N 1 1 664.799 7.035 40 0 KKABMO Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000022525012 553744596 /nfs/dbraw/zinc/74/45/96/553744596.db2.gz PHWANNWIHRGODG-IBGZPJMESA-N 1 1 512.075 5.933 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 ZINC000022527096 553744872 /nfs/dbraw/zinc/74/48/72/553744872.db2.gz WPJIOBVLYULRHP-NDEPHWFRSA-N 1 1 517.054 5.538 40 0 KKABMO O=C(OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000022594952 553747845 /nfs/dbraw/zinc/74/78/45/553747845.db2.gz NDLJYJKORNFJMW-UHFFFAOYSA-N 1 1 599.763 7.075 40 0 KKABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000096298530 553748540 /nfs/dbraw/zinc/74/85/40/553748540.db2.gz LMNHSJQJTVBJIC-VTWAVXMNSA-N 1 1 513.597 5.163 40 0 KKABMO CCOc1ccc([C@H]2C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)=C(C)Nc3nc4ccccc4n32)cc1 ZINC000022832015 553755554 /nfs/dbraw/zinc/75/55/54/553755554.db2.gz MZEDXYRWUDZRSS-LJAQVGFWSA-N 1 1 507.638 5.068 40 0 KKABMO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C[C@H]1c2ccccc2CC[N@@H+]1C ZINC000028129056 553837751 /nfs/dbraw/zinc/83/77/51/553837751.db2.gz JDWTZBFJMIQXFA-DEOSSOPVSA-N 1 1 506.433 6.981 40 0 KKABMO COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@H+]1C)Oc1cc(ccc1O)C[C@H]3N(C)CC2 ZINC000029483258 553845046 /nfs/dbraw/zinc/84/50/46/553845046.db2.gz NGZXDRGWBULKFA-WUFINQPMSA-N 1 1 594.708 6.556 40 0 biogenic,in-vitro KKABMO COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@H]3N(C)CC2 ZINC000029483258 553845047 /nfs/dbraw/zinc/84/50/47/553845047.db2.gz NGZXDRGWBULKFA-WUFINQPMSA-N 1 1 594.708 6.556 40 0 biogenic,in-vitro KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000036628240 554228164 /nfs/dbraw/zinc/22/81/64/554228164.db2.gz KROUNFGRDQBOFW-UHFFFAOYSA-N 1 1 531.660 6.147 40 0 KKABMO Cc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000036628221 554228268 /nfs/dbraw/zinc/22/82/68/554228268.db2.gz MHFUAAOCYVPWTM-UHFFFAOYSA-N 1 1 517.633 5.432 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036628341 554228478 /nfs/dbraw/zinc/22/84/78/554228478.db2.gz PEAOOLRACDQZCF-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000036628347 554228590 /nfs/dbraw/zinc/22/85/90/554228590.db2.gz BICIRXCUFBZKKO-UHFFFAOYSA-N 1 1 523.640 6.512 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc4ccccc43)CC2)c1 ZINC000036628425 554228817 /nfs/dbraw/zinc/22/88/17/554228817.db2.gz LPFCHHWOZZDBGD-UHFFFAOYSA-N 1 1 523.640 6.512 40 0 KKABMO COc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000036628388 554228833 /nfs/dbraw/zinc/22/88/33/554228833.db2.gz MKHXYSWKPJZDNR-UHFFFAOYSA-N 1 1 524.024 5.712 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3C)CC2)c1 ZINC000036628495 554229131 /nfs/dbraw/zinc/22/91/31/554229131.db2.gz WOLGTRBNHMFMJN-UHFFFAOYSA-N 1 1 503.606 5.367 40 0 KKABMO O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100274116 554271088 /nfs/dbraw/zinc/27/10/88/554271088.db2.gz UDKHMMNNPZVLIY-UHFFFAOYSA-N 1 1 608.591 6.118 40 0 KKABMO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4cn(C)c5ccccc45)n3)cn2)cc1 ZINC000049155274 554323165 /nfs/dbraw/zinc/32/31/65/554323165.db2.gz OSZGANBTULHISE-VWLOTQADSA-N 1 1 508.582 5.221 40 0 biogenic,in-vitro KKABMO CCc1cc([C@H](c2cccc(OC)c2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000054350379 554349507 /nfs/dbraw/zinc/34/95/07/554349507.db2.gz YLGIHRQYCFWFOS-LJAQVGFWSA-N 1 1 511.691 6.483 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371121 554356386 /nfs/dbraw/zinc/35/63/86/554356386.db2.gz MIEZMXPHUOVVNK-SANMLTNESA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371121 554356392 /nfs/dbraw/zinc/35/63/92/554356392.db2.gz MIEZMXPHUOVVNK-SANMLTNESA-N 1 1 546.716 5.490 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372355 554357935 /nfs/dbraw/zinc/35/79/35/554357935.db2.gz PSBWRMZXYUFIPF-MHZLTWQESA-N 1 1 558.727 5.850 40 0 KKABMO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372355 554357937 /nfs/dbraw/zinc/35/79/37/554357937.db2.gz PSBWRMZXYUFIPF-MHZLTWQESA-N 1 1 558.727 5.850 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2Cl)CC1 ZINC000100382767 554363829 /nfs/dbraw/zinc/36/38/29/554363829.db2.gz DWPFXOQVKDCCEL-UHFFFAOYSA-N 1 1 547.906 5.631 40 0 KKABMO COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000059331800 554391306 /nfs/dbraw/zinc/39/13/06/554391306.db2.gz SEPMOIDHUPQXDK-UHFFFAOYSA-N 1 1 528.653 5.437 40 0 KKABMO CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000059331796 554391324 /nfs/dbraw/zinc/39/13/24/554391324.db2.gz PAJUBXFIDTZEHX-UHFFFAOYSA-N 1 1 520.674 5.454 40 0 KKABMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Cl ZINC000059331794 554391460 /nfs/dbraw/zinc/39/14/60/554391460.db2.gz HVAXOTVKEBNLIB-UHFFFAOYSA-N 1 1 527.065 5.327 40 0 KKABMO CC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1cccc2ccccc21 ZINC000059483880 554397635 /nfs/dbraw/zinc/39/76/35/554397635.db2.gz ZGWNPMXCQPNSDU-UHFFFAOYSA-N 1 1 513.619 5.462 40 0 KKABMO O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059559225 554407074 /nfs/dbraw/zinc/40/70/74/554407074.db2.gz OBYPYKICFOOFQP-UHFFFAOYSA-N 1 1 504.845 5.987 40 0 KKABMO Cc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059796307 554430805 /nfs/dbraw/zinc/43/08/05/554430805.db2.gz HTVNOZMEKLYJJG-HENVOLSHSA-N 1 1 513.597 5.163 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CC[NH+]([C@@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000100834821 554483210 /nfs/dbraw/zinc/48/32/10/554483210.db2.gz LSPMWFUTMYCCNB-FZCBKRAZSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN([C@@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000100834821 554483212 /nfs/dbraw/zinc/48/32/12/554483212.db2.gz LSPMWFUTMYCCNB-FZCBKRAZSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 ZINC000060016245 554486998 /nfs/dbraw/zinc/48/69/98/554486998.db2.gz KRPDUMNHVKMUOJ-UHFFFAOYSA-N 1 1 563.001 5.365 40 0 KKABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028873 554496717 /nfs/dbraw/zinc/49/67/17/554496717.db2.gz KMGWTTBMTRRZGJ-LJQANCHMSA-N 1 1 531.600 5.990 40 0 KKABMO COc1cccc([C@@H]2[NH2+][C@H](c3cccc(OC)c3)C3C(=O)C2[C@@H](c2cccc(OC)c2)N[C@@H]3c2cccc(OC)c2)c1 ZINC000100931680 554527481 /nfs/dbraw/zinc/52/74/81/554527481.db2.gz CSZKULCODFRMIR-FFDVQFSJSA-N 1 1 564.682 5.994 40 0 KKABMO CC1=C(C(=O)c2ccccc2)[C@@H](S[C@@H]2C(C(=O)c3ccccc3)=C(C)[NH2+]N2c2ccccc2)N(c2ccccc2)N1 ZINC000100989661 554549813 /nfs/dbraw/zinc/54/98/13/554549813.db2.gz RELAXJRZXHMIMK-XITCCLNHSA-N 1 1 558.707 7.162 40 0 KKABMO CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000101100389 554587360 /nfs/dbraw/zinc/58/73/60/554587360.db2.gz AGQIHVGBJLDNFU-WJOKGBTCSA-N 1 1 539.745 6.869 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1OC ZINC000101215475 554681148 /nfs/dbraw/zinc/68/11/48/554681148.db2.gz CFOBOOFZGLWPKZ-FOWTUZBSSA-N 1 1 559.670 5.775 40 0 KKABMO COc1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000101215534 554681424 /nfs/dbraw/zinc/68/14/24/554681424.db2.gz NECQZGNRMVFCFX-UHFFFAOYSA-N 1 1 554.050 5.477 40 0 KKABMO O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215605 554681479 /nfs/dbraw/zinc/68/14/79/554681479.db2.gz FKIZQDFFFFEMBP-OVCLIPMQSA-N 1 1 554.481 6.756 40 0 KKABMO O=C(COc1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000101215679 554681696 /nfs/dbraw/zinc/68/16/96/554681696.db2.gz XETQGSAGVNVZEI-UHFFFAOYSA-N 1 1 525.559 5.093 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccccc3OC)CC2)cc1 ZINC000101215828 554681997 /nfs/dbraw/zinc/68/19/97/554681997.db2.gz RHHBNOZVGIMQAY-UHFFFAOYSA-N 1 1 533.632 5.457 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(OC)cc3)CC2)cc1 ZINC000101215781 554682003 /nfs/dbraw/zinc/68/20/03/554682003.db2.gz OMQCGCYKNVQAQV-UHFFFAOYSA-N 1 1 561.686 6.237 40 0 KKABMO COc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2C)CC1 ZINC000101215966 554682224 /nfs/dbraw/zinc/68/22/24/554682224.db2.gz WGEZSZCJFJDDNY-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(OCC)cc3)CC2)cc1 ZINC000101215877 554682290 /nfs/dbraw/zinc/68/22/90/554682290.db2.gz XXSNYVLIHOAPPR-UHFFFAOYSA-N 1 1 575.713 6.628 40 0 KKABMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000101215937 554682327 /nfs/dbraw/zinc/68/23/27/554682327.db2.gz FRACIRQXZNYZTQ-UHFFFAOYSA-N 1 1 542.470 6.665 40 0 KKABMO O=C(COc1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216314 554683162 /nfs/dbraw/zinc/68/31/62/554683162.db2.gz MEMMLYWNFCBMBE-UHFFFAOYSA-N 1 1 558.469 6.122 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c1 ZINC000101216230 554683170 /nfs/dbraw/zinc/68/31/70/554683170.db2.gz OFNIKEDURMVCAS-NTCAYCPXSA-N 1 1 534.063 6.411 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)COc2ccccc2C)CC1 ZINC000101216578 554684052 /nfs/dbraw/zinc/68/40/52/554684052.db2.gz QYSOZWJPQFVIQC-UHFFFAOYSA-N 1 1 533.632 5.132 40 0 KKABMO CCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)cc1 ZINC000101216626 554684249 /nfs/dbraw/zinc/68/42/49/554684249.db2.gz AAJZXOJSMVOWCJ-UHFFFAOYSA-N 1 1 547.659 5.847 40 0 KKABMO Cc1ccc(N(C(=O)C[N@@H+](CCO)C2CCCCC2)[C@H]2C[C@H](C)N(C(=O)c3ccco3)c3ccc(C)cc32)cc1 ZINC000101994096 554864663 /nfs/dbraw/zinc/86/46/63/554864663.db2.gz YJXLQFWGGIPOKB-QCDSWUKFSA-N 1 1 543.708 6.037 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000102768651 555056392 /nfs/dbraw/zinc/05/63/92/555056392.db2.gz ZYUXEJIHMGZJNZ-ZWHQYRDASA-N 1 1 534.015 5.508 40 0 KKABMO O=C(c1ccc2ccccc2c1)[C@H]1[C@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000102768651 555056394 /nfs/dbraw/zinc/05/63/94/555056394.db2.gz ZYUXEJIHMGZJNZ-ZWHQYRDASA-N 1 1 534.015 5.508 40 0 KKABMO Cc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769074 555056618 /nfs/dbraw/zinc/05/66/18/555056618.db2.gz HTVNOZMEKLYJJG-TYOLUPRFSA-N 1 1 513.597 5.163 40 0 KKABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000102772209 555061230 /nfs/dbraw/zinc/06/12/30/555061230.db2.gz LMNHSJQJTVBJIC-CUTKCQJKSA-N 1 1 513.597 5.163 40 0 KKABMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000102969543 555181121 /nfs/dbraw/zinc/18/11/21/555181121.db2.gz OURKDNVLOVJUDH-CIOWBJIUSA-N 1 1 573.568 6.934 40 0 KKABMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000102969536 555181199 /nfs/dbraw/zinc/18/11/99/555181199.db2.gz OURKDNVLOVJUDH-JXKFVVQDSA-N 1 1 573.568 6.934 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308947 555357485 /nfs/dbraw/zinc/35/74/85/555357485.db2.gz SNYJBURTIYPEDF-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308947 555357488 /nfs/dbraw/zinc/35/74/88/555357488.db2.gz SNYJBURTIYPEDF-BYMHMWHSSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308959 555357525 /nfs/dbraw/zinc/35/75/25/555357525.db2.gz QKYXNOPQBNBDEM-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@]23C(=O)Nc2ccccc23)c1 ZINC000103308959 555357527 /nfs/dbraw/zinc/35/75/27/555357527.db2.gz QKYXNOPQBNBDEM-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CC(C)(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(C3CCCC3)nc(-c3ccncc3)n2)cc1 ZINC000008623406 560209915 /nfs/dbraw/zinc/20/99/15/560209915.db2.gz QIGHBTCMUOVYLK-VCTRFXNDSA-N 1 1 539.724 6.920 40 0 biogenic,in-vitro KKABMO O=C(c1cc2ccccc2o1)[C@@H]1[C@H](C(=O)c2ccccc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103528024 571361785 /nfs/dbraw/zinc/36/17/85/571361785.db2.gz KFHVULANIPBEHT-KCQQKVKYSA-N 1 1 571.032 7.068 40 0 KKABMO COc1cc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000104141705 571374719 /nfs/dbraw/zinc/37/47/19/571374719.db2.gz IPGGCZWBQGQORS-WAGRTKOWSA-N 1 1 566.654 5.426 40 0 KKABMO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C)cc2)cc1 ZINC000104232473 571377606 /nfs/dbraw/zinc/37/76/06/571377606.db2.gz PLSRRFCNOBBCKZ-UHFFFAOYSA-N 1 1 583.754 5.523 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222703156 571386600 /nfs/dbraw/zinc/38/66/00/571386600.db2.gz GWRKTOBXELJZOO-UHFFFAOYSA-N 1 1 559.475 5.340 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222710029 571387516 /nfs/dbraw/zinc/38/75/16/571387516.db2.gz XBRBTGQYVURTMS-UHFFFAOYSA-N 1 1 565.095 5.027 40 0 KKABMO COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1Cl ZINC000105318143 571400606 /nfs/dbraw/zinc/40/06/06/571400606.db2.gz IZRUHKWDAJQZHN-UHFFFAOYSA-N 1 1 563.938 6.104 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000105318211 571400650 /nfs/dbraw/zinc/40/06/50/571400650.db2.gz HXQBKWHYSSPXNT-UHFFFAOYSA-N 1 1 599.971 7.356 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl ZINC000105318368 571400777 /nfs/dbraw/zinc/40/07/77/571400777.db2.gz CMENNLDRSXCOMK-UHFFFAOYSA-N 1 1 573.546 6.796 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc2c(Cl)cccc12 ZINC000105318356 571400883 /nfs/dbraw/zinc/40/08/83/571400883.db2.gz CWEZRVLGGBGPLV-UHFFFAOYSA-N 1 1 533.072 6.081 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)C(c1ccccc1)c1ccccc1 ZINC000105318291 571400893 /nfs/dbraw/zinc/40/08/93/571400893.db2.gz WXWVWJKYQXKYHZ-UHFFFAOYSA-N 1 1 538.692 5.793 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000105318327 571400905 /nfs/dbraw/zinc/40/09/05/571400905.db2.gz HTOJRAQGGVGSET-UHFFFAOYSA-N 1 1 583.516 6.842 40 0 KKABMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2Cl)CC1 ZINC000105318807 571401094 /nfs/dbraw/zinc/40/10/94/571401094.db2.gz CFDACVVGVLNSLV-UHFFFAOYSA-N 1 1 533.879 5.241 40 0 KKABMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc(I)ccc1Cl ZINC000105322664 571403058 /nfs/dbraw/zinc/40/30/58/571403058.db2.gz IRCVRRXRGHNAGJ-UHFFFAOYSA-N 1 1 566.270 6.173 40 0 KKABMO COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000105322668 571403066 /nfs/dbraw/zinc/40/30/66/571403066.db2.gz HKBUWVXFLRQSQG-IZZDOVSWSA-N 1 1 619.785 6.848 40 0 KKABMO Cc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000107588318 571420467 /nfs/dbraw/zinc/42/04/67/571420467.db2.gz SQRIVDXIYBJDTL-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000108496470 571425906 /nfs/dbraw/zinc/42/59/06/571425906.db2.gz WFDKBARZMAUGGO-UHFFFAOYSA-N 1 1 536.456 5.784 40 0 KKABMO Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000108555499 571426090 /nfs/dbraw/zinc/42/60/90/571426090.db2.gz ZOKHCKRWMKJWTK-UHFFFAOYSA-N 1 1 550.483 6.092 40 0 KKABMO O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000110040665 571430482 /nfs/dbraw/zinc/43/04/82/571430482.db2.gz SUTFUGDKGGRVME-UHFFFAOYSA-N 1 1 594.564 6.123 40 0 KKABMO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)cc1 ZINC000139726332 571453843 /nfs/dbraw/zinc/45/38/43/571453843.db2.gz CLJLPPZGQDRTDB-UHFFFAOYSA-N 1 1 566.683 5.515 40 0 KKABMO COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCCCCC2)cc(OC)c1OC ZINC000150389082 571471477 /nfs/dbraw/zinc/47/14/77/571471477.db2.gz IKQPMIQYGJZDNM-UHFFFAOYSA-N 1 1 669.693 8.150 40 0 KKABMO COc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C ZINC000224173822 571490789 /nfs/dbraw/zinc/49/07/89/571490789.db2.gz SXRMYEAARVSYMN-UHFFFAOYSA-N 1 1 548.727 7.119 40 0 KKABMO O[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[N@@H+](C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[C@@H]1CCCO1 ZINC000150502426 571519066 /nfs/dbraw/zinc/51/90/66/571519066.db2.gz WSQAWOBAVBJCPO-VJGNERBWSA-N 1 1 685.479 8.419 40 0 KKABMO Cc1oc2cc3oc(=O)c(CC(=O)N4CCCC5=C[C@H]6C[C@H](C[N@H+]7CCCC[C@H]67)[C@@H]54)c(C)c3cc2c1C ZINC000208216527 571573391 /nfs/dbraw/zinc/57/33/91/571573391.db2.gz QIMLLLWYSIPSNV-DOTSRWBLSA-N 1 1 500.639 5.429 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1cccc2ccccc21 ZINC000224634638 571591495 /nfs/dbraw/zinc/59/14/95/571591495.db2.gz MHTJLAHICVIJHO-UHFFFAOYSA-N 1 1 556.706 7.365 40 0 KKABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)cc2)C1 ZINC000216268754 571593991 /nfs/dbraw/zinc/59/39/91/571593991.db2.gz YRIKKQLTRBYQLQ-GOSISDBHSA-N 1 1 532.493 6.278 40 0 KKABMO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000216366488 571595240 /nfs/dbraw/zinc/59/52/40/571595240.db2.gz GWSYGOZLNQZKGN-NRFANRHFSA-N 1 1 507.656 5.370 40 0 KKABMO O=C(c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000224945370 571632603 /nfs/dbraw/zinc/63/26/03/571632603.db2.gz PFNNAUQJVYLYFW-UHFFFAOYSA-N 1 1 502.412 5.729 40 0 KKABMO O=C(c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000224954662 571633454 /nfs/dbraw/zinc/63/34/54/571633454.db2.gz OIWHXLXNBSHGKK-UHFFFAOYSA-N 1 1 502.412 5.729 40 0 KKABMO S=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)Nc1cccnc1Sc1ccc(Cl)cc1 ZINC000225222522 571659578 /nfs/dbraw/zinc/65/95/78/571659578.db2.gz OXZQIOHKQAVXIE-UHFFFAOYSA-N 1 1 500.480 6.486 40 0 KKABMO C[C@@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 ZINC000225556903 571918788 /nfs/dbraw/zinc/91/87/88/571918788.db2.gz HUPOJHOCJHWBDB-OAQYLSRUSA-N 1 1 503.514 7.477 40 0 KKABMO O=C(CCc1nc(-c2cccc3ccccc32)no1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225829520 572074835 /nfs/dbraw/zinc/07/48/35/572074835.db2.gz SYUIQGHQGSPKGH-UHFFFAOYSA-N 1 1 502.618 5.756 40 0 KKABMO Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)ccc32)cc1 ZINC000225847310 572076319 /nfs/dbraw/zinc/07/63/19/572076319.db2.gz FWTVUKRRFMCEQZ-UHFFFAOYSA-N 1 1 551.712 5.294 40 0 KKABMO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCC[N@@H+](Cc5ccc(Cl)cc5)C4)cc32)cc1 ZINC000225904248 572080950 /nfs/dbraw/zinc/08/09/50/572080950.db2.gz QMECTLKLBLMRHF-HSZRJFAPSA-N 1 1 504.030 5.402 40 0 KKABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000225907288 572081356 /nfs/dbraw/zinc/08/13/56/572081356.db2.gz RFLMTZMUAGVJKL-AJTFRIOCSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000225907288 572081357 /nfs/dbraw/zinc/08/13/57/572081357.db2.gz RFLMTZMUAGVJKL-AJTFRIOCSA-N 1 1 538.475 5.316 40 0 KKABMO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000225910373 572081458 /nfs/dbraw/zinc/08/14/58/572081458.db2.gz BTODGSGZMUKSJS-DFHRPNOPSA-N 1 1 552.502 5.359 40 0 KKABMO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000225910373 572081460 /nfs/dbraw/zinc/08/14/60/572081460.db2.gz BTODGSGZMUKSJS-DFHRPNOPSA-N 1 1 552.502 5.359 40 0 KKABMO CN(c1ccc(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225988088 572094468 /nfs/dbraw/zinc/09/44/68/572094468.db2.gz XNQOEUMRCRGGBC-UHFFFAOYSA-N 1 1 574.146 5.641 40 0 KKABMO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226007344 572101913 /nfs/dbraw/zinc/10/19/13/572101913.db2.gz PDRYKLNQFPVZRT-UHFFFAOYSA-N 1 1 579.948 5.202 40 0 KKABMO O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226014325 572104069 /nfs/dbraw/zinc/10/40/69/572104069.db2.gz GJCNTKGPCOSJSP-UHFFFAOYSA-N 1 1 577.921 5.614 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2c(F)cccc2Cl)cc1 ZINC000226024713 572107935 /nfs/dbraw/zinc/10/79/35/572107935.db2.gz MKYAEPAOPIVFSX-UHFFFAOYSA-N 1 1 589.520 5.798 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)Cc2ccccc2Cl)cc1 ZINC000226031145 572110116 /nfs/dbraw/zinc/11/01/16/572110116.db2.gz OZZUSAZBYHGSQX-UHFFFAOYSA-N 1 1 557.503 5.269 40 0 KKABMO Cc1ccccc1CN(CC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1ccc(Cl)cc1 ZINC000226032502 572110322 /nfs/dbraw/zinc/11/03/22/572110322.db2.gz BAHILOLLYYZWHN-UHFFFAOYSA-N 1 1 571.530 5.659 40 0 KKABMO O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226038929 572112594 /nfs/dbraw/zinc/11/25/94/572112594.db2.gz XYXLEVSJOBWCCS-UHFFFAOYSA-N 1 1 622.372 5.723 40 0 KKABMO Cc1ccc(CN(CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000226042399 572112842 /nfs/dbraw/zinc/11/28/42/572112842.db2.gz QSDYWLPTLBFTEN-UHFFFAOYSA-N 1 1 565.139 5.541 40 0 KKABMO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1C ZINC000226053535 572118234 /nfs/dbraw/zinc/11/82/34/572118234.db2.gz QKUATZINKYZUNE-UHFFFAOYSA-N 1 1 581.138 5.057 40 0 KKABMO CCOc1ccc(N(CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000226059962 572120991 /nfs/dbraw/zinc/12/09/91/572120991.db2.gz IFWJEGKPLGCQRS-UHFFFAOYSA-N 1 1 597.137 5.418 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CC[NH+]([C@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000229802783 572160072 /nfs/dbraw/zinc/16/00/72/572160072.db2.gz LSPMWFUTMYCCNB-SNTUXTEOSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN([C@H](c2ccccn2)[C@H]2c3ccccc3N=C2C)CC1 ZINC000229802783 572160075 /nfs/dbraw/zinc/16/00/75/572160075.db2.gz LSPMWFUTMYCCNB-SNTUXTEOSA-N 1 1 526.688 6.604 40 0 KKABMO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000408553385 572240339 /nfs/dbraw/zinc/24/03/39/572240339.db2.gz VUVOAYSITOKVRK-UHFFFAOYSA-N 1 1 597.781 5.171 40 0 KKABMO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408557261 572244767 /nfs/dbraw/zinc/24/47/67/572244767.db2.gz GBUCFMZCBUQFNX-UHFFFAOYSA-N 1 1 553.728 5.174 40 0 KKABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000408560382 572247496 /nfs/dbraw/zinc/24/74/96/572247496.db2.gz ZAGORMFEKXPXDI-UHFFFAOYSA-N 1 1 604.172 5.786 40 0 KKABMO CCN(CC)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2F)C[N@@H+]3Cc2ccccc2)o1 ZINC000257222776 572308547 /nfs/dbraw/zinc/30/85/47/572308547.db2.gz DUQWJSPAHOEWAS-STROYTFGSA-N 1 1 507.625 5.530 40 0 KKABMO CCN(CC)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2F)C[N@H+]3Cc2ccccc2)o1 ZINC000257222776 572308548 /nfs/dbraw/zinc/30/85/48/572308548.db2.gz DUQWJSPAHOEWAS-STROYTFGSA-N 1 1 507.625 5.530 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)c(Cl)c2)C1 ZINC000257232720 572309445 /nfs/dbraw/zinc/30/94/45/572309445.db2.gz GMCBQAXHVCFLKB-VSGBNLITSA-N 1 1 522.020 5.387 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cnc(N4CCCCC4)nc3)C2)ccc1Cl ZINC000257237037 572309846 /nfs/dbraw/zinc/30/98/46/572309846.db2.gz HEXPPQACBBKYAS-XIFFEERXSA-N 1 1 576.185 6.139 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnc(N4CCCCC4)nc3)C2)ccc1Cl ZINC000257237037 572309848 /nfs/dbraw/zinc/30/98/48/572309848.db2.gz HEXPPQACBBKYAS-XIFFEERXSA-N 1 1 576.185 6.139 40 0 KKABMO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257254598 572311487 /nfs/dbraw/zinc/31/14/87/572311487.db2.gz KDVLEDFXYVBEJE-UMSFTDKQSA-N 1 1 571.165 6.603 40 0 KKABMO C[N@@H+](CC1CCCCCCC1)C1CCC2(CC1)CN(C(=O)COc1ccccc1)Cc1ccccc1O2 ZINC000257274594 572313281 /nfs/dbraw/zinc/31/32/81/572313281.db2.gz NLUBCAOKFKAYMO-UHFFFAOYSA-N 1 1 504.715 6.460 40 0 KKABMO Cc1cc(OCC2(CC(=O)N3CC[NH+](C)CC3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl ZINC000257288063 572314777 /nfs/dbraw/zinc/31/47/77/572314777.db2.gz PSQKBYWSBNMPDY-UHFFFAOYSA-N 1 1 570.149 5.451 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2cccc(Cl)c2)Cc2ccc(F)c(Cl)c2)C1 ZINC000257296104 572315483 /nfs/dbraw/zinc/31/54/83/572315483.db2.gz RBGGMKPJDQQQTR-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2cccc(Cl)c2)Cc2ccc(F)c(Cl)c2)C1 ZINC000257296104 572315485 /nfs/dbraw/zinc/31/54/85/572315485.db2.gz RBGGMKPJDQQQTR-JWQCQUIFSA-N 1 1 503.401 5.517 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)CC1 ZINC000257296468 572315499 /nfs/dbraw/zinc/31/54/99/572315499.db2.gz RCZBTAYLFMGEFB-PMERELPUSA-N 1 1 556.122 5.143 40 0 KKABMO Cc1cc(OCC2(CC(=O)N3CC[NH+](C)CC3)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1Cl ZINC000257308132 572316625 /nfs/dbraw/zinc/31/66/25/572316625.db2.gz TVNWHZXECXNBCB-UHFFFAOYSA-N 1 1 552.930 5.421 40 0 KKABMO CC(C)=CCOc1cc2c(cc1C[N@@H+](CCCn1cncn1)Cc1cccc(F)c1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 ZINC000257308388 572316733 /nfs/dbraw/zinc/31/67/33/572316733.db2.gz TWOCNYAHCRNYAD-OMLWRBBXSA-N 1 1 562.730 6.882 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cccc(OC(F)(F)F)c3)C2)ccc1Cl ZINC000257311162 572316985 /nfs/dbraw/zinc/31/69/85/572316985.db2.gz UIFVIRFGBXIMRY-SSEXGKCCSA-N 1 1 575.071 7.257 40 0 KKABMO CC[N@@H+](CCCNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1)Cc1ccccc1 ZINC000257313486 572317156 /nfs/dbraw/zinc/31/71/56/572317156.db2.gz USSOJGYPSOQWGX-UHFFFAOYSA-N 1 1 518.673 5.869 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](Cc3cccc4[nH]ccc43)C2)ccc1Cl ZINC000257322570 572318082 /nfs/dbraw/zinc/31/80/82/572318082.db2.gz WGNGVBOIPSTKJS-JGCGQSQUSA-N 1 1 530.112 6.840 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000257326543 572318443 /nfs/dbraw/zinc/31/84/43/572318443.db2.gz WXOZSQTUECKCAT-JWQCQUIFSA-N 1 1 519.856 6.031 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccc(Cl)cc2)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000257326543 572318444 /nfs/dbraw/zinc/31/84/44/572318444.db2.gz WXOZSQTUECKCAT-JWQCQUIFSA-N 1 1 519.856 6.031 40 0 KKABMO COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CC[N@@H+]5C)ccc4O)c(OC)cc3CC[NH+]2C)cc1 ZINC000070455322 1069681465 /nfs/dbraw/zinc/68/14/65/1069681465.db2.gz AJPXZTKPPINUKN-CONSDPRKSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CC[N@H+]2C)cc1 ZINC000070455322 1069681477 /nfs/dbraw/zinc/68/14/77/1069681477.db2.gz AJPXZTKPPINUKN-CONSDPRKSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000070455322 1069681478 /nfs/dbraw/zinc/68/14/78/1069681478.db2.gz AJPXZTKPPINUKN-CONSDPRKSA-N 1 1 610.751 6.459 40 0 endogenous,in-man KKABMO COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000408710409 1069734990 /nfs/dbraw/zinc/73/49/90/1069734990.db2.gz OJRAVIZSUNYQPT-UHFFFAOYSA-N 1 1 544.073 5.009 40 0 KKABMO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408829265 1070015890 /nfs/dbraw/zinc/01/58/90/1070015890.db2.gz OXXCLFKUQPTWDU-UHFFFAOYSA-N 1 1 555.700 5.049 40 0 KKABMO CCc1nccn1CCCOc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OC ZINC000585270522 1071020037 /nfs/dbraw/zinc/02/00/37/1071020037.db2.gz FASRZIIFODZWQA-PMERELPUSA-N 1 1 507.675 5.028 40 0 KKABMO Cc1ccn(CCOc2ccc(C[N@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)n1 ZINC000585271790 1071023321 /nfs/dbraw/zinc/02/33/21/1071023321.db2.gz CTRJWTWWBBBINS-SANMLTNESA-N 1 1 504.458 5.373 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1ccnc1C ZINC000585271190 1071025326 /nfs/dbraw/zinc/02/53/26/1071025326.db2.gz LHJWSSGOVHBLPV-NDEPHWFRSA-N 1 1 514.066 5.037 40 0 KKABMO COc1cc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272337 1071029391 /nfs/dbraw/zinc/02/93/91/1071029391.db2.gz KHBWWXGBQSBHBU-MHZLTWQESA-N 1 1 577.791 5.264 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1cccn1 ZINC000585272289 1071029520 /nfs/dbraw/zinc/02/95/20/1071029520.db2.gz RXAXCRYNDYQZLI-SANMLTNESA-N 1 1 520.457 5.074 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cccn1 ZINC000585274628 1071030453 /nfs/dbraw/zinc/03/04/53/1071030453.db2.gz LPCGBZCRXOIISR-MUUNZHRXSA-N 1 1 514.066 5.037 40 0 KKABMO CCc1nccn1CCCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OC ZINC000585272794 1071026830 /nfs/dbraw/zinc/02/68/30/1071026830.db2.gz WWYFGIUIMJFEOT-WJOKGBTCSA-N 1 1 521.702 5.336 40 0 KKABMO CCc1nccn1CCOc1ccc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OC ZINC000585272704 1071028491 /nfs/dbraw/zinc/02/84/91/1071028491.db2.gz VNKITZAEEHGNSK-SSEXGKCCSA-N 1 1 507.675 5.292 40 0 KKABMO COc1cc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1cccn1 ZINC000585272288 1071032314 /nfs/dbraw/zinc/03/23/14/1071032314.db2.gz RXAXCRYNDYQZLI-AREMUKBSSA-N 1 1 520.457 5.074 40 0 KKABMO COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1cccn1 ZINC000585273802 1071032975 /nfs/dbraw/zinc/03/29/75/1071032975.db2.gz FBUUGLISFQAZBK-MHZLTWQESA-N 1 1 534.484 5.464 40 0 KKABMO Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCCn4cc(Cl)cn4)cc3)C2)cc(C)c1Cl ZINC000585279691 1071038306 /nfs/dbraw/zinc/03/83/06/1071038306.db2.gz FTKRWNVTHAOKLV-SANMLTNESA-N 1 1 504.458 5.292 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)cc2)CC1 ZINC000408925306 1071078773 /nfs/dbraw/zinc/07/87/73/1071078773.db2.gz MDEUEORHRLVDKF-UHFFFAOYSA-N 1 1 584.742 5.687 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)CC1 ZINC000408924241 1071083879 /nfs/dbraw/zinc/08/38/79/1071083879.db2.gz DYIIDVOIDOYONF-UHFFFAOYSA-N 1 1 556.688 5.071 40 0 KKABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)cc2)CC1 ZINC000408920372 1071104222 /nfs/dbraw/zinc/10/42/22/1071104222.db2.gz FDCQZIPDZXYVFK-UHFFFAOYSA-N 1 1 584.742 5.687 40 0 KKABMO O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000408714962 1071470953 /nfs/dbraw/zinc/47/09/53/1071470953.db2.gz ZNSGNPXWOUJARK-AREMUKBSSA-N 1 1 586.585 5.469 40 0 KKABMO CN(c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000408714573 1071476102 /nfs/dbraw/zinc/47/61/02/1071476102.db2.gz GBHPOPLWHFFVFE-UHFFFAOYSA-N 1 1 531.703 5.121 40 0 KKABMO CCc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408711057 1071504559 /nfs/dbraw/zinc/50/45/59/1071504559.db2.gz SHLVBGDBDBMKPZ-UHFFFAOYSA-N 1 1 597.781 5.695 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000408710430 1071507717 /nfs/dbraw/zinc/50/77/17/1071507717.db2.gz AVIHDSICSLFVHX-UHFFFAOYSA-N 1 1 536.456 5.784 40 0 KKABMO C=C1[NH+]=C(SCc2ccc(Cl)cc2Cl)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408994727 1071556766 /nfs/dbraw/zinc/55/67/66/1071556766.db2.gz ZVQYCNRFOFFEOF-OAQYLSRUSA-N 1 1 525.454 5.790 40 0 KKABMO O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409006842 1071623678 /nfs/dbraw/zinc/62/36/78/1071623678.db2.gz QVZZMQKEBVOLSA-UHFFFAOYSA-N 1 1 608.591 6.118 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Cc2ccc(Br)cc2)cc1 ZINC000409055462 1071927434 /nfs/dbraw/zinc/92/74/34/1071927434.db2.gz CBMNBPSPVJQONC-UHFFFAOYSA-N 1 1 632.624 5.882 40 0 KKABMO O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409054118 1071934709 /nfs/dbraw/zinc/93/47/09/1071934709.db2.gz RNKXRZNBSVHSCP-UHFFFAOYSA-N 1 1 572.558 5.328 40 0 KKABMO O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000409062778 1072022922 /nfs/dbraw/zinc/02/29/22/1072022922.db2.gz ARBAKPDITXGZHD-UHFFFAOYSA-N 1 1 543.711 6.140 40 0 KKABMO S=C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409372008 1072647034 /nfs/dbraw/zinc/64/70/34/1072647034.db2.gz NNOQCLQELVGPKF-UHFFFAOYSA-N 1 1 515.904 6.175 40 0 KKABMO S=C(c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409370881 1072652389 /nfs/dbraw/zinc/65/23/89/1072652389.db2.gz CUTPAMNWGMTPJO-UHFFFAOYSA-N 1 1 505.898 6.719 40 0 KKABMO S=C(c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409368932 1072661505 /nfs/dbraw/zinc/66/15/05/1072661505.db2.gz SWCNOTQRQUMAEV-UHFFFAOYSA-N 1 1 505.898 6.719 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccc(F)cc1 ZINC000409368326 1072665566 /nfs/dbraw/zinc/66/55/66/1072665566.db2.gz YFTYWVLZWLXIGI-UHFFFAOYSA-N 1 1 529.475 5.669 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000409408852 1072814302 /nfs/dbraw/zinc/81/43/02/1072814302.db2.gz DRFKATUIVHENAM-UHFFFAOYSA-N 1 1 631.798 6.916 40 0 KKABMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](Cc4ccc(OC(F)(F)F)cc4)CC[C@H]3CC2=O)cc1 ZINC001534613420 1073172896 /nfs/dbraw/zinc/17/28/96/1073172896.db2.gz UBVKRSSBBPGNSS-VWYPKUQYSA-N 1 1 606.726 5.691 40 0 KKABMO O=C(COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl)Nc1ccccc1Cl ZINC000409254016 1073176664 /nfs/dbraw/zinc/17/66/64/1073176664.db2.gz CURHLMHGWDMFME-UHFFFAOYSA-N 1 1 514.478 5.504 40 0 KKABMO CCC1=C[C@@H]2CC(C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC001560408852 1073195818 /nfs/dbraw/zinc/19/58/18/1073195818.db2.gz ZNHQYXHVEUNJPY-DOVUUNBWSA-N 1 1 776.951 5.849 40 0 KKABMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1C ZINC000409264197 1073213215 /nfs/dbraw/zinc/21/32/15/1073213215.db2.gz NRMKZTBZRQWCLT-UHFFFAOYSA-N 1 1 517.695 5.213 40 0 KKABMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl ZINC000409259272 1073240666 /nfs/dbraw/zinc/24/06/66/1073240666.db2.gz YIVUFGFJOVKBHA-UHFFFAOYSA-N 1 1 544.504 5.513 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374603 551654408 /nfs/dbraw/zinc/65/44/08/551654408.db2.gz GKOQZPWRTDYLDZ-HHHXNRCGSA-N 1 1 500.647 5.052 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374960 551655987 /nfs/dbraw/zinc/65/59/87/551655987.db2.gz HMIDLBSNAUFLKO-RUZDIDTESA-N 1 1 534.636 5.005 40 0 KKABMO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000001448836 551674543 /nfs/dbraw/zinc/67/45/43/551674543.db2.gz AGZOMYWRROZWDR-MHZLTWQESA-N 1 1 501.652 6.130 40 0 KKABMO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(Cl)cc2)[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000001448856 551674562 /nfs/dbraw/zinc/67/45/62/551674562.db2.gz VQEZUXJOISLVIA-SANMLTNESA-N 1 1 506.071 6.775 40 0 KKABMO Cc1cccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000006444089 552586469 /nfs/dbraw/zinc/58/64/69/552586469.db2.gz CAOJNOVLQSJDGQ-AREMUKBSSA-N 1 1 500.622 5.146 40 0 KKABMO Cc1cccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000006444089 552586471 /nfs/dbraw/zinc/58/64/71/552586471.db2.gz CAOJNOVLQSJDGQ-AREMUKBSSA-N 1 1 500.622 5.146 40 0 KKABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](CC)c3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 ZINC000013063741 553443778 /nfs/dbraw/zinc/44/37/78/553443778.db2.gz BEOHCXDVFKYVLE-HHHXNRCGSA-N 1 1 502.638 5.550 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064991 553444326 /nfs/dbraw/zinc/44/43/26/553444326.db2.gz DBKJUMRYNDYSHY-PMERELPUSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064991 553444330 /nfs/dbraw/zinc/44/43/30/553444330.db2.gz DBKJUMRYNDYSHY-PMERELPUSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064736 553444347 /nfs/dbraw/zinc/44/43/47/553444347.db2.gz QKFVUWZNPFLZRC-SSEXGKCCSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064736 553444349 /nfs/dbraw/zinc/44/43/49/553444349.db2.gz QKFVUWZNPFLZRC-SSEXGKCCSA-N 1 1 520.681 5.570 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065072 553444353 /nfs/dbraw/zinc/44/43/53/553444353.db2.gz XLTZXWJLNBJRQG-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013065072 553444355 /nfs/dbraw/zinc/44/43/55/553444355.db2.gz XLTZXWJLNBJRQG-MUUNZHRXSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495844 553462768 /nfs/dbraw/zinc/46/27/68/553462768.db2.gz LCJGUBBFJFTQSK-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495844 553462770 /nfs/dbraw/zinc/46/27/70/553462770.db2.gz LCJGUBBFJFTQSK-MUUNZHRXSA-N 1 1 524.644 5.515 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495816 553462845 /nfs/dbraw/zinc/46/28/45/553462845.db2.gz UGCUFMSYSXTBNB-MUUNZHRXSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495816 553462846 /nfs/dbraw/zinc/46/28/46/553462846.db2.gz UGCUFMSYSXTBNB-MUUNZHRXSA-N 1 1 506.654 5.262 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495927 553463225 /nfs/dbraw/zinc/46/32/25/553463225.db2.gz ANLIWMSGJDCYLZ-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495927 553463227 /nfs/dbraw/zinc/46/32/27/553463227.db2.gz ANLIWMSGJDCYLZ-NDEPHWFRSA-N 1 1 506.654 5.376 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495915 553463236 /nfs/dbraw/zinc/46/32/36/553463236.db2.gz LLFLUKKRYATJBK-PMERELPUSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495915 553463238 /nfs/dbraw/zinc/46/32/38/553463238.db2.gz LLFLUKKRYATJBK-PMERELPUSA-N 1 1 534.708 5.879 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495968 553463570 /nfs/dbraw/zinc/46/35/70/553463570.db2.gz OCLOBXUZRRUKTD-RUZDIDTESA-N 1 1 530.673 5.151 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495968 553463571 /nfs/dbraw/zinc/46/35/71/553463571.db2.gz OCLOBXUZRRUKTD-RUZDIDTESA-N 1 1 530.673 5.151 40 0 KKABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500678 553466071 /nfs/dbraw/zinc/46/60/71/553466071.db2.gz XFSIUPPXOWEMRY-SANMLTNESA-N 1 1 504.635 5.087 40 0 KKABMO O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013678807 553483689 /nfs/dbraw/zinc/48/36/89/553483689.db2.gz RYVMWRNBNDRCRG-UHFFFAOYSA-N 1 1 511.647 5.035 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc2ccccc2c1 ZINC000014277080 553509933 /nfs/dbraw/zinc/50/99/33/553509933.db2.gz RWVOEYDOVZJTBB-UHFFFAOYSA-N 1 1 515.082 5.942 40 0 KKABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 ZINC000016681578 553572052 /nfs/dbraw/zinc/57/20/52/553572052.db2.gz VENILRFPFQWFBI-UHFFFAOYSA-N 1 1 503.455 5.522 40 0 KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)CC2=NCC3)[N@@H+](C)CC4 ZINC000070665710 553596917 /nfs/dbraw/zinc/59/69/17/553596917.db2.gz XYCPAFFKEUHURW-NDEPHWFRSA-N 1 1 592.692 6.676 40 0 biogenic KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)N(C)CC3 ZINC000070669948 553599523 /nfs/dbraw/zinc/59/95/23/553599523.db2.gz JFOOZQIJNIJCOW-URLMMPGGSA-N 1 1 638.761 6.829 40 0 biogenic KKABMO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1 ZINC000072130581 553642062 /nfs/dbraw/zinc/64/20/62/553642062.db2.gz CADGDESSNWSRRZ-RIVMDFSBSA-N 1 1 567.796 5.230 40 0 in-vitro KKABMO COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC([N@H+]4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2 ZINC000072314933 553647189 /nfs/dbraw/zinc/64/71/89/553647189.db2.gz CLRSLRWKONPSRQ-CPOWQTMSSA-N 1 1 659.271 6.584 40 0 in-vitro KKABMO COc1ccc2c(c1)N[C@@]1(CCC[N@@H+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C1)c1cccn1-2 ZINC000072336306 553650966 /nfs/dbraw/zinc/65/09/66/553650966.db2.gz BYQTZZHMAJNZDB-JGCGQSQUSA-N 1 1 513.632 7.093 40 0 KKABMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(O)cc1 ZINC000022061070 553725177 /nfs/dbraw/zinc/72/51/77/553725177.db2.gz FWOMXCBURQJRQH-SJIZWNSKSA-N 1 1 529.676 5.657 40 0 in-vitro KKABMO CCC(CC)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587297 553747922 /nfs/dbraw/zinc/74/79/22/553747922.db2.gz DVTLHEGPDHXYHB-UHFFFAOYSA-N 1 1 507.666 6.521 40 0 KKABMO FC(F)(F)c1ccc2c(c1)N(CCCN1CC[NH+](CCOc3ccccc3)CC1)c1ccccc1S2 ZINC000022587305 553747937 /nfs/dbraw/zinc/74/79/37/553747937.db2.gz ZIGRZIMIVVSPGU-UHFFFAOYSA-N 1 1 513.629 6.395 40 0 KKABMO FC(F)(F)c1ccc2c(c1)N(CCC[NH+]1CCN(CCOc3ccccc3)CC1)c1ccccc1S2 ZINC000022587305 553747938 /nfs/dbraw/zinc/74/79/38/553747938.db2.gz ZIGRZIMIVVSPGU-UHFFFAOYSA-N 1 1 513.629 6.395 40 0 KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)c(OC)c4c1[C@@H](Cc1cc(O)c(OC)c(c1)Oc1ccc(cc1)C[C@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000096316273 553749388 /nfs/dbraw/zinc/74/93/88/553749388.db2.gz VSPLVBAGDNRNHN-FQLXRVMXSA-N 1 1 668.787 6.877 40 0 biogenic,in-vitro KKABMO CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H](c2ccc(C(C)C)cc2)n2c3ccccc3nc2N1 ZINC000022829939 553754410 /nfs/dbraw/zinc/75/44/10/553754410.db2.gz UBZHTJRJURXLDS-PMERELPUSA-N 1 1 505.666 5.793 40 0 KKABMO CN1C[C@H](c2ccccc2)C(=O)[C@](c2ccccc2)(C2(O)[C@@H](c3ccccc3)C[NH+](C)C[C@@H]2c2ccccc2)C1 ZINC000033838214 553974950 /nfs/dbraw/zinc/97/49/50/553974950.db2.gz MYEJTRVASCARKF-KCCSVVJASA-N 1 1 530.712 5.467 40 0 in-vitro KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CC[NH+]([C@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000035240516 554042162 /nfs/dbraw/zinc/04/21/62/554042162.db2.gz LSPMWFUTMYCCNB-HEAIWMBWSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN([C@H](c2ccccn2)[C@@H]2c3ccccc3N=C2C)CC1 ZINC000035240516 554042164 /nfs/dbraw/zinc/04/21/64/554042164.db2.gz LSPMWFUTMYCCNB-HEAIWMBWSA-N 1 1 526.688 6.604 40 0 KKABMO Cc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 ZINC000036628138 554228093 /nfs/dbraw/zinc/22/80/93/554228093.db2.gz QSNWSHJCSRRDGB-UHFFFAOYSA-N 1 1 503.606 5.124 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1 ZINC000036628155 554228258 /nfs/dbraw/zinc/22/82/58/554228258.db2.gz PVOKDQZHYIVLKJ-UHFFFAOYSA-N 1 1 531.660 6.229 40 0 KKABMO Cc1ccccc1OCC(=O)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2C)CC1 ZINC000036628350 554228464 /nfs/dbraw/zinc/22/84/64/554228464.db2.gz MJYPUHGENFPBFO-UHFFFAOYSA-N 1 1 517.633 5.432 40 0 KKABMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1 ZINC000036628420 554228927 /nfs/dbraw/zinc/22/89/27/554228927.db2.gz ACRSIJYLMOFIBW-UHFFFAOYSA-N 1 1 508.025 6.012 40 0 KKABMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1 ZINC000036628531 554229117 /nfs/dbraw/zinc/22/91/17/554229117.db2.gz UJHXPSOCSHVEQC-FOCLMDBBSA-N 1 1 515.617 5.458 40 0 KKABMO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000100152069 554232020 /nfs/dbraw/zinc/23/20/20/554232020.db2.gz KJZOLFZRWWCBDQ-UHFFFAOYSA-N 1 1 555.700 5.108 40 0 KKABMO O=C([C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000038864668 554278298 /nfs/dbraw/zinc/27/82/98/554278298.db2.gz RSPUYDAFOUDYJP-AREMUKBSSA-N 1 1 522.520 6.139 40 0 KKABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000039763018 554280659 /nfs/dbraw/zinc/28/06/59/554280659.db2.gz MHDNVSFNXFMPPM-UHFFFAOYSA-N 1 1 502.011 5.131 40 0 KKABMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000040163550 554282688 /nfs/dbraw/zinc/28/26/88/554282688.db2.gz IIQSJHUEZBTSAT-FQLXRVMXSA-N 1 1 608.735 6.859 40 0 KKABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)c1C ZINC000044874303 554306940 /nfs/dbraw/zinc/30/69/40/554306940.db2.gz QTXYHDISQGUHDP-UHFFFAOYSA-N 1 1 526.102 5.674 40 0 KKABMO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000044946786 554310453 /nfs/dbraw/zinc/31/04/53/554310453.db2.gz YJTVHGQZXZZZJB-LJQANCHMSA-N 1 1 512.075 5.933 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371160 554356591 /nfs/dbraw/zinc/35/65/91/554356591.db2.gz RXJFIWOQPOGQGD-HHHXNRCGSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000100371160 554356594 /nfs/dbraw/zinc/35/65/94/554356594.db2.gz RXJFIWOQPOGQGD-HHHXNRCGSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000100371637 554356853 /nfs/dbraw/zinc/35/68/53/554356853.db2.gz INBRFTQMXLEIOH-HHHXNRCGSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000100371637 554356854 /nfs/dbraw/zinc/35/68/54/554356854.db2.gz INBRFTQMXLEIOH-HHHXNRCGSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372325 554357472 /nfs/dbraw/zinc/35/74/72/554357472.db2.gz YIOYTTVEXZIEEK-AREMUKBSSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372325 554357475 /nfs/dbraw/zinc/35/74/75/554357475.db2.gz YIOYTTVEXZIEEK-AREMUKBSSA-N 1 1 544.700 5.460 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376488 554359918 /nfs/dbraw/zinc/35/99/18/554359918.db2.gz WDEHRPPDWMKMHQ-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000100376488 554359921 /nfs/dbraw/zinc/35/99/21/554359921.db2.gz WDEHRPPDWMKMHQ-LJAQVGFWSA-N 1 1 536.680 5.384 40 0 KKABMO CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000059331781 554390994 /nfs/dbraw/zinc/39/09/94/554390994.db2.gz QILBMZWPTJWXRU-UHFFFAOYSA-N 1 1 523.102 5.576 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cc(Cl)ccc1Cl ZINC000059331791 554391376 /nfs/dbraw/zinc/39/13/76/554391376.db2.gz UTOGLOJACVQLRN-UHFFFAOYSA-N 1 1 517.457 5.582 40 0 KKABMO CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000059559105 554407070 /nfs/dbraw/zinc/40/70/70/554407070.db2.gz ZBVODHRSUTVCHZ-UHFFFAOYSA-N 1 1 504.675 5.572 40 0 KKABMO CCc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059785525 554430260 /nfs/dbraw/zinc/43/02/60/554430260.db2.gz QYQDPBFSISDNBS-XWXJLYGMSA-N 1 1 527.624 5.417 40 0 KKABMO COc1ccccc1OCC[N@H+](Cc1ccccc1)C[C@H](O)COc1cccc2[nH]c3c(c21)CCCC3 ZINC000065734785 554527239 /nfs/dbraw/zinc/52/72/39/554527239.db2.gz OKDXKHYNAUXFOB-DEOSSOPVSA-N 1 1 500.639 5.376 40 0 in-vitro KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000101064454 554571717 /nfs/dbraw/zinc/57/17/17/554571717.db2.gz FKAMQLIXAPDCRK-FDOTVTPFSA-N 1 1 562.851 5.117 40 0 KKABMO O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000101064454 554571720 /nfs/dbraw/zinc/57/17/20/554571720.db2.gz FKAMQLIXAPDCRK-FDOTVTPFSA-N 1 1 562.851 5.117 40 0 KKABMO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064461 554571786 /nfs/dbraw/zinc/57/17/86/554571786.db2.gz QRJFSCJTYDLBIC-JTVNFJCOSA-N 1 1 576.878 5.426 40 0 KKABMO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064461 554571788 /nfs/dbraw/zinc/57/17/88/554571788.db2.gz QRJFSCJTYDLBIC-JTVNFJCOSA-N 1 1 576.878 5.426 40 0 KKABMO CCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000101215555 554681484 /nfs/dbraw/zinc/68/14/84/554681484.db2.gz JZEKAQJMVUZIAT-UHFFFAOYSA-N 1 1 538.051 6.102 40 0 KKABMO O=C(COc1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215538 554681515 /nfs/dbraw/zinc/68/15/15/554681515.db2.gz SPXHVASFCOKUNZ-UHFFFAOYSA-N 1 1 542.014 5.608 40 0 KKABMO CC(C)(C)c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000101215518 554681527 /nfs/dbraw/zinc/68/15/27/554681527.db2.gz QCBXDOLLQIEPGY-UHFFFAOYSA-N 1 1 550.106 7.001 40 0 KKABMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000101215769 554681730 /nfs/dbraw/zinc/68/17/30/554681730.db2.gz HWNKCRQABKAMNF-UHFFFAOYSA-N 1 1 588.495 6.131 40 0 KKABMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000101215842 554682035 /nfs/dbraw/zinc/68/20/35/554682035.db2.gz RQJJPHUIXHAFRP-UHFFFAOYSA-N 1 1 559.714 6.746 40 0 KKABMO CC(C)(C)c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)cc1 ZINC000101216053 554682296 /nfs/dbraw/zinc/68/22/96/554682296.db2.gz HVUSQBHHZJQCFU-UHFFFAOYSA-N 1 1 550.106 7.001 40 0 KKABMO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216077 554682674 /nfs/dbraw/zinc/68/26/74/554682674.db2.gz MMOGBMUKLVXJTO-UHFFFAOYSA-N 1 1 592.914 6.775 40 0 KKABMO COc1cccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)c1 ZINC000101216104 554682701 /nfs/dbraw/zinc/68/27/01/554682701.db2.gz ITHJSGFYTZJLAP-CCEZHUSRSA-N 1 1 550.062 6.112 40 0 KKABMO CCCCOc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000101216331 554683437 /nfs/dbraw/zinc/68/34/37/554683437.db2.gz RDDQFTHXXTWGMF-UHFFFAOYSA-N 1 1 566.105 6.882 40 0 KKABMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000101216635 554684158 /nfs/dbraw/zinc/68/41/58/554684158.db2.gz LJULXPAMVKGGRK-UHFFFAOYSA-N 1 1 579.657 5.084 40 0 KKABMO COc1ccc(/C=C/C(=O)N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccccc3OC)CC2)cc1 ZINC000101216655 554684257 /nfs/dbraw/zinc/68/42/57/554684257.db2.gz SVBVTZXKNMZVQS-SAPNQHFASA-N 1 1 545.643 5.467 40 0 KKABMO O=C1CS[C@@]2(c3ccccc3N(C[N@@H+]3CC[C@H](c4ccccc4)C3)C2=O)N1c1ccc(OCc2ccccc2)cc1 ZINC000101645397 554815424 /nfs/dbraw/zinc/81/54/24/554815424.db2.gz SVESZRXDIDHUEH-NDOVKIIASA-N 1 1 561.707 5.992 40 0 KKABMO O=C1CS[C@@]2(c3ccccc3N(C[N@H+]3CC[C@H](c4ccccc4)C3)C2=O)N1c1ccc(OCc2ccccc2)cc1 ZINC000101645397 554815426 /nfs/dbraw/zinc/81/54/26/554815426.db2.gz SVESZRXDIDHUEH-NDOVKIIASA-N 1 1 561.707 5.992 40 0 KKABMO CCCOc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288181 555353929 /nfs/dbraw/zinc/35/39/29/555353929.db2.gz LHADHGYKPBKRIF-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CCCOc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288181 555353933 /nfs/dbraw/zinc/35/39/33/555353933.db2.gz LHADHGYKPBKRIF-QWGWHRCQSA-N 1 1 556.062 5.452 40 0 KKABMO CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103526961 555428732 /nfs/dbraw/zinc/42/87/32/555428732.db2.gz FNUYFHGFTXQGKP-BURNTYAHSA-N 1 1 502.920 5.489 40 0 KKABMO CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103526961 555428734 /nfs/dbraw/zinc/42/87/34/555428734.db2.gz FNUYFHGFTXQGKP-BURNTYAHSA-N 1 1 502.920 5.489 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1C ZINC000103529606 555429985 /nfs/dbraw/zinc/42/99/85/555429985.db2.gz MGTGKZIWABVXDJ-POTDNYQPSA-N 1 1 531.534 5.476 40 0 KKABMO Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1C ZINC000103529606 555429990 /nfs/dbraw/zinc/42/99/90/555429990.db2.gz MGTGKZIWABVXDJ-POTDNYQPSA-N 1 1 531.534 5.476 40 0 KKABMO COc1cc2c3cc1Oc1c(OC)c(OC)c(OC)c4c1[C@H](Cc1cc(O)c(OC)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000253393406 565211629 /nfs/dbraw/zinc/21/16/29/565211629.db2.gz VSPLVBAGDNRNHN-VMPREFPWSA-N 1 1 668.787 6.877 40 0 biogenic,in-vitro KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288097 571361478 /nfs/dbraw/zinc/36/14/78/571361478.db2.gz HEZOLSWARVYMRV-YUIGLEDNSA-N 1 1 584.672 6.466 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3cc(OC)ccc3OC)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103287960 571361525 /nfs/dbraw/zinc/36/15/25/571361525.db2.gz KITQYGYVCYNJBY-FBMCJCTKSA-N 1 1 614.698 6.474 40 0 KKABMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288064 571361559 /nfs/dbraw/zinc/36/15/59/571361559.db2.gz HMSACZQRUSJPKE-YUIGLEDNSA-N 1 1 598.655 6.186 40 0 KKABMO COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1 ZINC000103528256 571361749 /nfs/dbraw/zinc/36/17/49/571361749.db2.gz KOWNEUAZNSISRI-JWXXLELASA-N 1 1 584.672 6.464 40 0 KKABMO CCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000104182747 571376104 /nfs/dbraw/zinc/37/61/04/571376104.db2.gz QBCCDAFLLFLYIM-UHFFFAOYSA-N 1 1 604.172 5.868 40 0 KKABMO Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)c1 ZINC000222696554 571385597 /nfs/dbraw/zinc/38/55/97/571385597.db2.gz VJVSATTUZHPYDU-UHFFFAOYSA-N 1 1 553.084 5.303 40 0 KKABMO O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222731123 571390688 /nfs/dbraw/zinc/39/06/88/571390688.db2.gz AKDXCUBMPHWESY-UHFFFAOYSA-N 1 1 579.000 5.315 40 0 KKABMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)C=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 ZINC000105310278 571396008 /nfs/dbraw/zinc/39/60/08/571396008.db2.gz UIQVIUWLRHQOEB-VQHVLOKHSA-N 1 1 563.938 6.575 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc(Br)c1 ZINC000105318090 571400497 /nfs/dbraw/zinc/40/04/97/571400497.db2.gz HDHDOCLQEMBPNG-UHFFFAOYSA-N 1 1 543.918 5.552 40 0 KKABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(I)cc1 ZINC000105318100 571400603 /nfs/dbraw/zinc/40/06/03/571400603.db2.gz OCIVUHGEYKNRGA-UHFFFAOYSA-N 1 1 590.918 5.394 40 0 KKABMO CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000105318155 571400629 /nfs/dbraw/zinc/40/06/29/571400629.db2.gz DAEUOURRZXTWLE-UHFFFAOYSA-N 1 1 537.129 5.824 40 0 KKABMO Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CC[NH+](Cc5ccccc5F)CC4)cc3)o2)cc1Cl ZINC000105318317 571400850 /nfs/dbraw/zinc/40/08/50/571400850.db2.gz LJOVOFBAJKZHOD-UHFFFAOYSA-N 1 1 563.098 6.497 40 0 KKABMO COc1cccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000106540082 571412910 /nfs/dbraw/zinc/41/29/10/571412910.db2.gz BIJQYOFRKCNLGF-UHFFFAOYSA-N 1 1 569.727 5.133 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C)cc2C)cc1 ZINC000107096933 571419727 /nfs/dbraw/zinc/41/97/27/571419727.db2.gz DPEJSEAUWXJROS-UHFFFAOYSA-N 1 1 567.755 5.741 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2Cl)cc1 ZINC000107258587 571419941 /nfs/dbraw/zinc/41/99/41/571419941.db2.gz VZUKDWHMEWXWGF-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000107533905 571420180 /nfs/dbraw/zinc/42/01/80/571420180.db2.gz VJHACMPSFMHMCQ-UHFFFAOYSA-N 1 1 608.591 6.431 40 0 KKABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000107671837 571420809 /nfs/dbraw/zinc/42/08/09/571420809.db2.gz LYXDKRWDGVELSV-UHFFFAOYSA-N 1 1 574.146 5.778 40 0 KKABMO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000108561694 571426325 /nfs/dbraw/zinc/42/63/25/571426325.db2.gz SHFNNHAHIOLLCZ-UHFFFAOYSA-N 1 1 530.065 5.747 40 0 KKABMO O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000109060010 571428282 /nfs/dbraw/zinc/42/82/82/571428282.db2.gz HSJKKGXMNRDFOO-UHFFFAOYSA-N 1 1 617.771 6.608 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 ZINC000150406071 571479414 /nfs/dbraw/zinc/47/94/14/571479414.db2.gz FINXUNKLEQYBEJ-UHFFFAOYSA-N 1 1 645.825 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569.702 5.513 40 0 KKABMO CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 ZINC000224624485 571589277 /nfs/dbraw/zinc/58/92/77/571589277.db2.gz WOOXDMFYHQVCSI-UHFFFAOYSA-N 1 1 534.700 6.829 40 0 KKABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000216261610 571593845 /nfs/dbraw/zinc/59/38/45/571593845.db2.gz RRSLNIYQRQKCQZ-UHFFFAOYSA-N 1 1 585.129 6.468 40 0 KKABMO O=C(c1ccc(OCCSc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000216338090 571595077 /nfs/dbraw/zinc/59/50/77/571595077.db2.gz HDWUTZNPJYRAFF-UHFFFAOYSA-N 1 1 508.687 6.405 40 0 KKABMO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1 ZINC000224718181 571609653 /nfs/dbraw/zinc/60/96/53/571609653.db2.gz GIKQULLYZBKTJB-UHFFFAOYSA-N 1 1 569.727 5.153 40 0 KKABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2Cl)c1 ZINC000224774207 571615849 /nfs/dbraw/zinc/61/58/49/571615849.db2.gz PDYXYQXGUPCCPF-UHFFFAOYSA-N 1 1 512.075 5.283 40 0 KKABMO 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/nfs/dbraw/zinc/31/13/92/572311392.db2.gz JZUWIDLUUIQSDW-UHFFFAOYSA-N 1 1 570.756 5.542 40 0 KKABMO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257260482 572312092 /nfs/dbraw/zinc/31/20/92/572312092.db2.gz LDAMBIIRTUMIED-JGCGQSQUSA-N 1 1 519.129 6.791 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)CC1 ZINC000257260518 572312096 /nfs/dbraw/zinc/31/20/96/572312096.db2.gz LDFKQVYHICYCRZ-AREMUKBSSA-N 1 1 538.903 5.112 40 0 KKABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)C3(c4ccccc4F)CCCC3)C2)CC1 ZINC000257265825 572312576 /nfs/dbraw/zinc/31/25/76/572312576.db2.gz MAMMXOCMFJLFOC-SSEXGKCCSA-N 1 1 556.122 5.143 40 0 KKABMO CN1CC[NH+](Cc2cccc(-c3cn(C(=O)OC(C)(C)C)nc3[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)CC1 ZINC000257269750 572312798 /nfs/dbraw/zinc/31/27/98/572312798.db2.gz MRFKRRODHLPCEV-DEOSSOPVSA-N 1 1 539.721 5.195 40 0 KKABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cc(Cl)cc(Cl)c2)C1 ZINC000257271441 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