smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514291178 1066253903 /nfs/dbraw/zinc/25/39/03/1066253903.db2.gz AAGQWXXMTPJCHX-UHFFFAOYSA-N 1 1 511.648 1.871 20 0 KDADMO COCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[N@@H+](Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000514294819 1066230046 /nfs/dbraw/zinc/23/00/46/1066230046.db2.gz CDEHXMXDGCWNKO-HSZRJFAPSA-N 1 1 516.602 1.445 20 0 KDADMO COCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CC[N@@H+](Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000514294823 1066229689 /nfs/dbraw/zinc/22/96/89/1066229689.db2.gz CDEHXMXDGCWNKO-QHCPKHFHSA-N 1 1 516.602 1.445 20 0 KDADMO COCCN(C(=O)C[N@@H+](C)CCOc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514295366 1066234338 /nfs/dbraw/zinc/23/43/38/1066234338.db2.gz ADIXNFHDZQEXMB-UHFFFAOYSA-N 1 1 526.432 1.940 20 0 KDADMO COCCN(C(=O)C[N@H+](C)CCOc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514295366 1066234325 /nfs/dbraw/zinc/23/43/25/1066234325.db2.gz ADIXNFHDZQEXMB-UHFFFAOYSA-N 1 1 526.432 1.940 20 0 KDADMO C[N@H+]1CCCN(C(=O)CCCCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000514295858 1066233120 /nfs/dbraw/zinc/23/31/20/1066233120.db2.gz GFAZPNHXWBYUQO-UHFFFAOYSA-N 1 1 500.687 1.474 20 0 KDADMO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)c2)CC1 ZINC000514297729 1066243659 /nfs/dbraw/zinc/24/36/59/1066243659.db2.gz WYPOVZDNCJAHMQ-UHFFFAOYSA-N 1 1 632.809 1.718 20 0 KDADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(-n3cnnn3)c2)CC1 ZINC000514297789 1066243117 /nfs/dbraw/zinc/24/31/17/1066243117.db2.gz XLWWBYREPWUDQV-UHFFFAOYSA-N 1 1 510.624 1.841 20 0 KDADMO Cc1ccc(NC(=O)CN2CC[NH+](CCOc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000514300100 1066247949 /nfs/dbraw/zinc/24/79/49/1066247949.db2.gz SQHJWZJLWYFCNG-UHFFFAOYSA-N 1 1 502.637 1.651 20 0 KDADMO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[NH+]2CCN(CC(=O)N3CCCCC3)CC2)c1 ZINC000514303432 1066258472 /nfs/dbraw/zinc/25/84/72/1066258472.db2.gz NASZFUBHNXVRSJ-UHFFFAOYSA-N 1 1 500.065 1.549 20 0 KDADMO Cn1c(CCC(=O)N[C@H]2CC[N@@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514303913 1066257885 /nfs/dbraw/zinc/25/78/85/1066257885.db2.gz QMLZSMYOQZRURZ-NRFANRHFSA-N 1 1 511.648 1.918 20 0 KDADMO Cn1c(CCC(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514303914 1066257924 /nfs/dbraw/zinc/25/79/24/1066257924.db2.gz QMLZSMYOQZRURZ-OAQYLSRUSA-N 1 1 511.648 1.918 20 0 KDADMO C[NH+]1CCN([C@@H](CNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)c2cccs2)CC1 ZINC000514377562 1066272760 /nfs/dbraw/zinc/27/27/60/1066272760.db2.gz AAOUNNBQDQOYEM-KRWDZBQOSA-N 1 1 501.472 1.894 20 0 KDADMO C[NH+]1CCN([C@H](CNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)c2cccs2)CC1 ZINC000514377563 1066272850 /nfs/dbraw/zinc/27/28/50/1066272850.db2.gz AAOUNNBQDQOYEM-QGZVFWFLSA-N 1 1 501.472 1.894 20 0 KDADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000514379486 1066280507 /nfs/dbraw/zinc/28/05/07/1066280507.db2.gz AXRYVOKHOMFQRZ-UHFFFAOYSA-N 1 1 546.694 1.806 20 0 KDADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cn2cnc3ccccc3c2=O)CC1 ZINC000514379561 1066279935 /nfs/dbraw/zinc/27/99/35/1066279935.db2.gz DNLJUPSRKIASHM-UHFFFAOYSA-N 1 1 524.647 1.962 20 0 KDADMO COCCN(C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514380031 1066278375 /nfs/dbraw/zinc/27/83/75/1066278375.db2.gz DCJMINOHTYRLFP-UHFFFAOYSA-N 1 1 506.607 1.377 20 0 KDADMO CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(CC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)c(=O)c1=O ZINC000514381527 1066280607 /nfs/dbraw/zinc/28/06/07/1066280607.db2.gz IFSJXLMYUQCPKP-UHFFFAOYSA-N 1 1 527.647 1.086 20 0 KDADMO COCCN(C(=O)CCC(=O)N1CC[NH+](Cc2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514382773 1066283446 /nfs/dbraw/zinc/28/34/46/1066283446.db2.gz VHBKVRSXKHFQSU-UHFFFAOYSA-N 1 1 528.654 1.600 20 0 KDADMO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN2CC[NH+](CCOc3ccccc3)CC2)c1C(=O)OC ZINC000514384204 1066285083 /nfs/dbraw/zinc/28/50/83/1066285083.db2.gz QKPSYBRSPJOXOO-UHFFFAOYSA-N 1 1 533.603 1.672 20 0 KDADMO COCCCn1c2nnc(SCC(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)n2c2ccccc2c1=O ZINC000514386302 1066290575 /nfs/dbraw/zinc/29/05/75/1066290575.db2.gz JVUNDCFOAKXMAD-GOSISDBHSA-N 1 1 502.641 1.646 20 0 KDADMO COCCCn1c2nnc(SCC(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)n2c2ccccc2c1=O ZINC000514386303 1066290717 /nfs/dbraw/zinc/29/07/17/1066290717.db2.gz JVUNDCFOAKXMAD-SFHVURJKSA-N 1 1 502.641 1.646 20 0 KDADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000514386914 1066295711 /nfs/dbraw/zinc/29/57/11/1066295711.db2.gz IFTXZIOKYRYJSI-IBGZPJMESA-N 1 1 506.591 1.485 20 0 KDADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000514386915 1066295899 /nfs/dbraw/zinc/29/58/99/1066295899.db2.gz IFTXZIOKYRYJSI-LJQANCHMSA-N 1 1 506.591 1.485 20 0 KDADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1 ZINC000514387160 1066294599 /nfs/dbraw/zinc/29/45/99/1066294599.db2.gz JRAABLWZJVFEIC-NRFANRHFSA-N 1 1 503.047 1.481 20 0 KDADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1 ZINC000514387161 1066294759 /nfs/dbraw/zinc/29/47/59/1066294759.db2.gz JRAABLWZJVFEIC-OAQYLSRUSA-N 1 1 503.047 1.481 20 0 KDADMO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(=O)c2ccc(C)cc2)CC1 ZINC000514387207 1066294183 /nfs/dbraw/zinc/29/41/83/1066294183.db2.gz DCDCAOJRHABLDK-UHFFFAOYSA-N 1 1 500.621 1.979 20 0 KDADMO CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)C2=O)cc1 ZINC000514387623 1066301151 /nfs/dbraw/zinc/30/11/51/1066301151.db2.gz LBLULDBMMWLCGD-NRFANRHFSA-N 1 1 500.577 1.715 20 0 KDADMO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)C2=O)cc1 ZINC000514387624 1066301090 /nfs/dbraw/zinc/30/10/90/1066301090.db2.gz LBLULDBMMWLCGD-OAQYLSRUSA-N 1 1 500.577 1.715 20 0 KDADMO O=C(CN1CCN(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1)N1CCOCC1 ZINC000514388186 1066298873 /nfs/dbraw/zinc/29/88/73/1066298873.db2.gz WEWKOKRSJRNMDE-UHFFFAOYSA-N 1 1 505.663 1.397 20 0 KDADMO COC(=O)c1csc(S(=O)(=O)N2CCN(CC(=O)N3CC[NH+]([C@@H](C)c4ccccc4)CC3)CC2)c1 ZINC000514388754 1066305397 /nfs/dbraw/zinc/30/53/97/1066305397.db2.gz YFONYLUVKNHDDO-IBGZPJMESA-N 1 1 520.677 1.746 20 0 KDADMO COC(=O)c1csc(S(=O)(=O)N2CCN(CC(=O)N3CC[NH+]([C@H](C)c4ccccc4)CC3)CC2)c1 ZINC000514388759 1066305299 /nfs/dbraw/zinc/30/52/99/1066305299.db2.gz YFONYLUVKNHDDO-LJQANCHMSA-N 1 1 520.677 1.746 20 0 KDADMO CC[N@H+]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)sc2C1 ZINC000514388760 1066305562 /nfs/dbraw/zinc/30/55/62/1066305562.db2.gz YGTXCNBCAXNPIA-UHFFFAOYSA-N 1 1 513.667 1.208 20 0 KDADMO CC[N@@H+]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)sc2C1 ZINC000514388760 1066305545 /nfs/dbraw/zinc/30/55/45/1066305545.db2.gz YGTXCNBCAXNPIA-UHFFFAOYSA-N 1 1 513.667 1.208 20 0 KDADMO Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC1)c(=O)n2C ZINC000514389372 1066305984 /nfs/dbraw/zinc/30/59/84/1066305984.db2.gz FIMXMFOVINFMLI-UHFFFAOYSA-N 1 1 524.651 1.231 20 0 KDADMO C[N@H+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)[C@@H](c2ccccc2)C1 ZINC000514390226 1066306313 /nfs/dbraw/zinc/30/63/13/1066306313.db2.gz CELHNUFIRDDUTE-JOCHJYFZSA-N 1 1 506.650 1.250 20 0 KDADMO C[N@@H+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)[C@@H](c2ccccc2)C1 ZINC000514390226 1066306294 /nfs/dbraw/zinc/30/62/94/1066306294.db2.gz CELHNUFIRDDUTE-JOCHJYFZSA-N 1 1 506.650 1.250 20 0 KDADMO C[N@H+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)[C@H](c2ccccc2)C1 ZINC000514390227 1066306593 /nfs/dbraw/zinc/30/65/93/1066306593.db2.gz CELHNUFIRDDUTE-QFIPXVFZSA-N 1 1 506.650 1.250 20 0 KDADMO C[N@@H+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)[C@H](c2ccccc2)C1 ZINC000514390227 1066306574 /nfs/dbraw/zinc/30/65/74/1066306574.db2.gz CELHNUFIRDDUTE-QFIPXVFZSA-N 1 1 506.650 1.250 20 0 KDADMO Cn1c(CCC(=O)N2CC[NH+](CCc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514390569 1066310277 /nfs/dbraw/zinc/31/02/77/1066310277.db2.gz OXLGJJCXBNPJNU-UHFFFAOYSA-N 1 1 525.675 1.914 20 0 KDADMO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@@H+](Cc4ccccc4)CC3)CC2)cc1 ZINC000514390576 1066310533 /nfs/dbraw/zinc/31/05/33/1066310533.db2.gz PHJSTPWJBYHINA-UHFFFAOYSA-N 1 1 520.677 1.469 20 0 KDADMO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@H](c3cccs3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000514390657 1066310425 /nfs/dbraw/zinc/31/04/25/1066310425.db2.gz SBNKFIJFZIIHPE-HSZRJFAPSA-N 1 1 547.747 1.775 20 0 KDADMO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@@H](c3cccs3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000514390658 1066310236 /nfs/dbraw/zinc/31/02/36/1066310236.db2.gz SBNKFIJFZIIHPE-QHCPKHFHSA-N 1 1 547.747 1.775 20 0 KDADMO NS(=O)(=O)c1ccc(CCNC(=O)CC[NH+]2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 ZINC000514391368 1066311268 /nfs/dbraw/zinc/31/12/68/1066311268.db2.gz IFOQOSPLNMIDTE-UHFFFAOYSA-N 1 1 541.596 1.658 20 0 KDADMO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000514391511 1066312499 /nfs/dbraw/zinc/31/24/99/1066312499.db2.gz KCTNQFJSFGCQCY-UHFFFAOYSA-N 1 1 501.653 1.256 20 0 KDADMO COc1ccc(NC(=O)CC[NH+]2CCN(CC(=O)N3CCCCC3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391559 1066311792 /nfs/dbraw/zinc/31/17/92/1066311792.db2.gz MOVSQHIFTLVEQG-UHFFFAOYSA-N 1 1 535.711 1.829 20 0 KDADMO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000514392433 1066332062 /nfs/dbraw/zinc/33/20/62/1066332062.db2.gz VZJGEDHQLNKQFK-NRFANRHFSA-N 1 1 519.620 1.563 20 0 KDADMO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000514392435 1066331787 /nfs/dbraw/zinc/33/17/87/1066331787.db2.gz VZJGEDHQLNKQFK-OAQYLSRUSA-N 1 1 519.620 1.563 20 0 KDADMO COCCN(C(=O)CCC(=O)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514392444 1066332114 /nfs/dbraw/zinc/33/21/14/1066332114.db2.gz VZXMYZCZIFOUOY-UHFFFAOYSA-N 1 1 546.644 1.820 20 0 KDADMO COCCN(C(=O)CCC(=O)N1CCC[N@H+](Cc2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514392444 1066332101 /nfs/dbraw/zinc/33/21/01/1066332101.db2.gz VZXMYZCZIFOUOY-UHFFFAOYSA-N 1 1 546.644 1.820 20 0 KDADMO C[C@@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+](CCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C1 ZINC000514392608 1066331590 /nfs/dbraw/zinc/33/15/90/1066331590.db2.gz ZBNLMRFUHOCKAT-FGZHOGPDSA-N 1 1 519.712 1.922 20 0 KDADMO C[C@@H]1C[C@H](C)CN(C(=O)CN2CC[NH+](CCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C1 ZINC000514392610 1066331456 /nfs/dbraw/zinc/33/14/56/1066331456.db2.gz ZBNLMRFUHOCKAT-SZPZYZBQSA-N 1 1 519.712 1.922 20 0 KDADMO C[C@H]1C[C@H](C)CN(C(=O)CN2CC[NH+](CCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C1 ZINC000514392611 1066331565 /nfs/dbraw/zinc/33/15/65/1066331565.db2.gz ZBNLMRFUHOCKAT-VXKWHMMOSA-N 1 1 519.712 1.922 20 0 KDADMO C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@H](C)O1 ZINC000514392824 1066330999 /nfs/dbraw/zinc/33/09/99/1066330999.db2.gz DGUGFMCMMDPELZ-KDURUIRLSA-N 1 1 529.103 1.957 20 0 KDADMO C[C@@H]1C[N@H+](C(C)(C)CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@H](C)O1 ZINC000514392824 1066330982 /nfs/dbraw/zinc/33/09/82/1066330982.db2.gz DGUGFMCMMDPELZ-KDURUIRLSA-N 1 1 529.103 1.957 20 0 KDADMO C[C@H]1C[NH+](C(C)(C)CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@H](C)O1 ZINC000514392825 1066330806 /nfs/dbraw/zinc/33/08/06/1066330806.db2.gz DGUGFMCMMDPELZ-OALUTQOASA-N 1 1 529.103 1.957 20 0 KDADMO C[C@@H]1C[NH+](C(C)(C)CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1 ZINC000514392826 1066331617 /nfs/dbraw/zinc/33/16/17/1066331617.db2.gz DGUGFMCMMDPELZ-RTBURBONSA-N 1 1 529.103 1.957 20 0 KDADMO COc1ccccc1NC(=O)c1ccc(NC(=O)CC[NH+]2CCN(C(=O)CN3CCOCC3)CC2)cc1 ZINC000514393060 1066330300 /nfs/dbraw/zinc/33/03/00/1066330300.db2.gz MMZLLXMEYQEDLV-UHFFFAOYSA-N 1 1 509.607 1.753 20 0 KDADMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000514394205 1066332673 /nfs/dbraw/zinc/33/26/73/1066332673.db2.gz JBXZEOXQBZOLIG-KDURUIRLSA-N 1 1 572.750 1.392 20 0 KDADMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000514394205 1066332658 /nfs/dbraw/zinc/33/26/58/1066332658.db2.gz JBXZEOXQBZOLIG-KDURUIRLSA-N 1 1 572.750 1.392 20 0 KDADMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NCC(C)(C)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000514394206 1066332535 /nfs/dbraw/zinc/33/25/35/1066332535.db2.gz JBXZEOXQBZOLIG-OALUTQOASA-N 1 1 572.750 1.392 20 0 KDADMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NCC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000514394207 1066332395 /nfs/dbraw/zinc/33/23/95/1066332395.db2.gz JBXZEOXQBZOLIG-RTBURBONSA-N 1 1 572.750 1.392 20 0 KDADMO CN1CCN(c2ccc(CNC(=O)c3ccc(C(=O)NCc4ccc(N5CC[NH+](C)CC5)nc4)cc3)cn2)CC1 ZINC000514394254 1066333179 /nfs/dbraw/zinc/33/31/79/1066333179.db2.gz LALCXCKAZRDBLC-UHFFFAOYSA-N 1 1 542.688 1.840 20 0 KDADMO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@H](CC(C)C)[NH+]3CCOCC3)CC2)c(C(=O)OC)c1C ZINC000514394790 1066336953 /nfs/dbraw/zinc/33/69/53/1066336953.db2.gz SSRVXADHHAEJRD-IBGZPJMESA-N 1 1 573.734 1.894 20 0 KDADMO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](CC(C)C)[NH+]3CCOCC3)CC2)c(C(=O)OC)c1C ZINC000514394791 1066337151 /nfs/dbraw/zinc/33/71/51/1066337151.db2.gz SSRVXADHHAEJRD-LJQANCHMSA-N 1 1 573.734 1.894 20 0 KDADMO COCCn1cnc2c1c(=O)n(CC(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1)c(=O)n2Cc1ccccc1 ZINC000514394939 1066336568 /nfs/dbraw/zinc/33/65/68/1066336568.db2.gz XCESDVLWNUTHHW-BGYRXZFFSA-N 1 1 526.638 1.058 20 0 KDADMO COCCn1cnc2c1c(=O)n(CC(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1)c(=O)n2Cc1ccccc1 ZINC000514394939 1066336559 /nfs/dbraw/zinc/33/65/59/1066336559.db2.gz XCESDVLWNUTHHW-BGYRXZFFSA-N 1 1 526.638 1.058 20 0 KDADMO COCCn1cnc2c1c(=O)n(CC(=O)NCC(C)(C)[NH+]1C[C@H](C)O[C@@H](C)C1)c(=O)n2Cc1ccccc1 ZINC000514394940 1066336611 /nfs/dbraw/zinc/33/66/11/1066336611.db2.gz XCESDVLWNUTHHW-PMACEKPBSA-N 1 1 526.638 1.058 20 0 KDADMO COCCn1cnc2c1c(=O)n(CC(=O)NCC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1)c(=O)n2Cc1ccccc1 ZINC000514394941 1066336468 /nfs/dbraw/zinc/33/64/68/1066336468.db2.gz XCESDVLWNUTHHW-WOJBJXKFSA-N 1 1 526.638 1.058 20 0 KDADMO C[C@@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514400930 1066318948 /nfs/dbraw/zinc/31/89/48/1066318948.db2.gz FLYAORIIZJQAMR-FQEVSTJZSA-N 1 1 540.646 1.955 20 0 KDADMO C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514400931 1066319616 /nfs/dbraw/zinc/31/96/16/1066319616.db2.gz FLYAORIIZJQAMR-HXUWFJFHSA-N 1 1 540.646 1.955 20 0 KDADMO COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(c3cc[nH+]cc3)CC2)c(C(=O)OC)c1C ZINC000514401191 1066317441 /nfs/dbraw/zinc/31/74/41/1066317441.db2.gz OXNAKIRVUDYLOD-KRWDZBQOSA-N 1 1 570.715 1.774 20 0 KDADMO COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(c3cc[nH+]cc3)CC2)c(C(=O)OC)c1C ZINC000514401192 1066317568 /nfs/dbraw/zinc/31/75/68/1066317568.db2.gz OXNAKIRVUDYLOD-QGZVFWFLSA-N 1 1 570.715 1.774 20 0 KDADMO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccc2c(c1)OCCO2 ZINC000514401504 1066321983 /nfs/dbraw/zinc/32/19/83/1066321983.db2.gz XCRYRKZTTKZZRA-UHFFFAOYSA-N 1 1 517.604 1.584 20 0 KDADMO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccc2c(c1)OCCO2 ZINC000514401504 1066321972 /nfs/dbraw/zinc/32/19/72/1066321972.db2.gz XCRYRKZTTKZZRA-UHFFFAOYSA-N 1 1 517.604 1.584 20 0 KDADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000514401510 1066321882 /nfs/dbraw/zinc/32/18/82/1066321882.db2.gz XKGZGWSTMSIPKU-INIZCTEOSA-N 1 1 523.519 1.290 20 0 KDADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000514401511 1066322265 /nfs/dbraw/zinc/32/22/65/1066322265.db2.gz XKGZGWSTMSIPKU-MRXNPFEDSA-N 1 1 523.519 1.290 20 0 KDADMO COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)N3CC[NH+]([C@@H](C)c4ccccc4)CC3)CC2)c1 ZINC000514403245 1066322680 /nfs/dbraw/zinc/32/26/80/1066322680.db2.gz RTMDFRZPHSYNBU-NRFANRHFSA-N 1 1 516.664 1.916 20 0 KDADMO COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)N3CC[NH+]([C@H](C)c4ccccc4)CC3)CC2)c1 ZINC000514403250 1066322531 /nfs/dbraw/zinc/32/25/31/1066322531.db2.gz RTMDFRZPHSYNBU-OAQYLSRUSA-N 1 1 516.664 1.916 20 0 KDADMO O=C(CCC(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000514403986 1066326812 /nfs/dbraw/zinc/32/68/12/1066326812.db2.gz VVQVZJBSZOSIGZ-UHFFFAOYSA-N 1 1 502.612 1.783 20 0 KDADMO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000514404114 1066327004 /nfs/dbraw/zinc/32/70/04/1066327004.db2.gz ZCSSQVLLGZKUKW-UHFFFAOYSA-N 1 1 539.680 1.801 20 0 KDADMO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000514404114 1066326988 /nfs/dbraw/zinc/32/69/88/1066326988.db2.gz ZCSSQVLLGZKUKW-UHFFFAOYSA-N 1 1 539.680 1.801 20 0 KDADMO Cc1ccccc1C[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1 ZINC000514404130 1066326734 /nfs/dbraw/zinc/32/67/34/1066326734.db2.gz ZHKVEUMUEPAWIM-UHFFFAOYSA-N 1 1 520.677 1.388 20 0 KDADMO O=C(CC[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514404205 1066326369 /nfs/dbraw/zinc/32/63/69/1066326369.db2.gz BZFHAEOCEQNJBS-UHFFFAOYSA-N 1 1 514.604 1.986 20 0 KDADMO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000514404470 1066341368 /nfs/dbraw/zinc/34/13/68/1066341368.db2.gz DXMPHMITAFJDBD-UHFFFAOYSA-N 1 1 528.675 1.757 20 0 KDADMO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000514405169 1066339591 /nfs/dbraw/zinc/33/95/91/1066339591.db2.gz RPBVIENAWNDPMO-UHFFFAOYSA-N 1 1 502.637 1.536 20 0 KDADMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1 ZINC000515884538 1066342589 /nfs/dbraw/zinc/34/25/89/1066342589.db2.gz YGLSFLQHTULJIQ-UHFFFAOYSA-N 1 1 500.003 1.633 20 0 KDADMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1 ZINC000616319814 1066351664 /nfs/dbraw/zinc/35/16/64/1066351664.db2.gz ACSFMKUGDIZAKD-UHFFFAOYSA-N 1 1 500.003 1.633 20 0 KDADMO