smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3OC)[NH+](C)C)CC2)cc1 ZINC000514291180 1059194535 /nfs/dbraw/zinc/19/45/35/1059194535.db2.gz AHFYYVPNZILMFF-HSZRJFAPSA-N 1 1 517.648 2.692 20 0 KFADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3OC)[NH+](C)C)CC2)cc1 ZINC000514291181 1059194585 /nfs/dbraw/zinc/19/45/85/1059194585.db2.gz AHFYYVPNZILMFF-QHCPKHFHSA-N 1 1 517.648 2.692 20 0 KFADMO CCCCCN(C(=O)CCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514291721 1059200822 /nfs/dbraw/zinc/20/08/22/1059200822.db2.gz GDIXUOOLUWBUPY-UHFFFAOYSA-N 1 1 526.682 2.979 20 0 KFADMO COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CC[NH+](C)CC2)cc1S(=O)(=O)NC1CCCC1 ZINC000514292219 1059205079 /nfs/dbraw/zinc/20/50/79/1059205079.db2.gz IPGCVQDKOUXASJ-FQEVSTJZSA-N 1 1 506.694 2.696 20 0 KFADMO COc1ccc(C(=O)NC[C@H](c2cccs2)N2CC[NH+](C)CC2)cc1S(=O)(=O)NC1CCCC1 ZINC000514292221 1059205175 /nfs/dbraw/zinc/20/51/75/1059205175.db2.gz IPGCVQDKOUXASJ-HXUWFJFHSA-N 1 1 506.694 2.696 20 0 KFADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2nc3c(s2)C[N@@H+](CC)CC3)c(=O)[nH]c1=O ZINC000514293211 1059081809 /nfs/dbraw/zinc/08/18/09/1059081809.db2.gz SMLCNVFVDFZHEK-UHFFFAOYSA-N 1 1 519.672 2.574 20 0 KFADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2nc3c(s2)C[N@H+](CC)CC3)c(=O)[nH]c1=O ZINC000514293211 1059081793 /nfs/dbraw/zinc/08/17/93/1059081793.db2.gz SMLCNVFVDFZHEK-UHFFFAOYSA-N 1 1 519.672 2.574 20 0 KFADMO Cc1sc2ncn(CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)c(=O)c2c1C ZINC000514295107 1059093493 /nfs/dbraw/zinc/09/34/93/1059093493.db2.gz AQECRUUWCQHONJ-UHFFFAOYSA-N 1 1 558.730 2.640 20 0 KFADMO COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000514295606 1059112162 /nfs/dbraw/zinc/11/21/62/1059112162.db2.gz FMEZPDYPQVGBAF-UHFFFAOYSA-N 1 1 605.783 2.658 20 0 KFADMO Cc1ccc(S(=O)(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1 ZINC000514297167 1059114970 /nfs/dbraw/zinc/11/49/70/1059114970.db2.gz SOGKZNPRASDIMX-UHFFFAOYSA-N 1 1 548.731 2.724 20 0 KFADMO COc1cc(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1OC ZINC000514297623 1059145850 /nfs/dbraw/zinc/14/58/50/1059145850.db2.gz VTPVONCKVKLIAI-UHFFFAOYSA-N 1 1 532.663 2.891 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000514297950 1059144270 /nfs/dbraw/zinc/14/42/70/1059144270.db2.gz XYRXCAOIYDPVLP-UHFFFAOYSA-N 1 1 525.675 2.992 20 0 KFADMO CCn1c(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514297972 1059138160 /nfs/dbraw/zinc/13/81/60/1059138160.db2.gz YKEBQPZNYRZIGL-UHFFFAOYSA-N 1 1 645.852 2.804 20 0 KFADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)CC2)cc1 ZINC000514297998 1059138938 /nfs/dbraw/zinc/13/89/38/1059138938.db2.gz YSYTTWVAPMXIFF-UHFFFAOYSA-N 1 1 661.847 2.829 20 0 KFADMO COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514298120 1059132687 /nfs/dbraw/zinc/13/26/87/1059132687.db2.gz YKIFCCYSSQAWAF-FQEVSTJZSA-N 1 1 597.781 2.811 20 0 KFADMO COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514298122 1059132669 /nfs/dbraw/zinc/13/26/69/1059132669.db2.gz YKIFCCYSSQAWAF-HXUWFJFHSA-N 1 1 597.781 2.811 20 0 KFADMO C[NH+]1CCN([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2cccs2)CC1 ZINC000514298776 1059157813 /nfs/dbraw/zinc/15/78/13/1059157813.db2.gz FOCPJUNXJSTQFS-DEOSSOPVSA-N 1 1 516.733 2.742 20 0 KFADMO C[NH+]1CCN([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2cccs2)CC1 ZINC000514298777 1059157793 /nfs/dbraw/zinc/15/77/93/1059157793.db2.gz FOCPJUNXJSTQFS-XMMPIXPASA-N 1 1 516.733 2.742 20 0 KFADMO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000514298838 1059157776 /nfs/dbraw/zinc/15/77/76/1059157776.db2.gz HYZBTUXUEJBJLO-JOCHJYFZSA-N 1 1 500.665 2.885 20 0 KFADMO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000514298839 1059157700 /nfs/dbraw/zinc/15/77/00/1059157700.db2.gz HYZBTUXUEJBJLO-QFIPXVFZSA-N 1 1 500.665 2.885 20 0 KFADMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000514299229 1059151495 /nfs/dbraw/zinc/15/14/95/1059151495.db2.gz DESPASBRLXZINT-UHFFFAOYSA-N 1 1 509.628 2.827 20 0 KFADMO CCOC(=O)c1sc2nc(C[NH+](C)C)nc(NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C ZINC000514299418 1059178682 /nfs/dbraw/zinc/17/86/82/1059178682.db2.gz FMNIETDQJUJYET-UHFFFAOYSA-N 1 1 533.676 2.871 20 0 KFADMO COc1ccc(OC)c(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c1 ZINC000514299900 1059169183 /nfs/dbraw/zinc/16/91/83/1059169183.db2.gz JWEIGJJMPXQHTN-UHFFFAOYSA-N 1 1 516.664 2.811 20 0 KFADMO Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc(S(=O)(=O)N(C)C)c1C ZINC000514299920 1059169264 /nfs/dbraw/zinc/16/92/64/1059169264.db2.gz KSWFJWTUPUBMTR-UHFFFAOYSA-N 1 1 577.773 2.732 20 0 KFADMO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000514299984 1059168038 /nfs/dbraw/zinc/16/80/38/1059168038.db2.gz JUZBRXKADHTGBY-UHFFFAOYSA-N 1 1 522.671 2.885 20 0 KFADMO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4cccc(C)c4)CC3)CC2)c(C(=O)OC)c1C ZINC000514300479 1059216760 /nfs/dbraw/zinc/21/67/60/1059216760.db2.gz WCTIERPZSATXAB-UHFFFAOYSA-N 1 1 577.725 2.683 20 0 KFADMO COc1ccc(F)cc1CN1CC[NH+](CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 ZINC000514301019 1059185910 /nfs/dbraw/zinc/18/59/10/1059185910.db2.gz VXPQHIGTDQPWJD-UHFFFAOYSA-N 1 1 513.035 2.884 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCCNC(=O)c2ccsc2)CC1 ZINC000514301256 1059179608 /nfs/dbraw/zinc/17/96/08/1059179608.db2.gz XOVOCTQBKJFPAJ-UHFFFAOYSA-N 1 1 533.720 2.823 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1 ZINC000514302227 1059219583 /nfs/dbraw/zinc/21/95/83/1059219583.db2.gz NBVQHVZKBCBDPZ-UHFFFAOYSA-N 1 1 625.764 2.931 20 0 KFADMO Cc1ccccc1C[NH+]1CCN(C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514302293 1059208764 /nfs/dbraw/zinc/20/87/64/1059208764.db2.gz OESJFNVJDYEIEN-UHFFFAOYSA-N 1 1 501.649 2.949 20 0 KFADMO CC[N@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302383 1059207969 /nfs/dbraw/zinc/20/79/69/1059207969.db2.gz DOKGSEVCQYGNGE-CVEARBPZSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302383 1059207954 /nfs/dbraw/zinc/20/79/54/1059207954.db2.gz DOKGSEVCQYGNGE-CVEARBPZSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302385 1059208023 /nfs/dbraw/zinc/20/80/23/1059208023.db2.gz DOKGSEVCQYGNGE-HOTGVXAUSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302385 1059208005 /nfs/dbraw/zinc/20/80/05/1059208005.db2.gz DOKGSEVCQYGNGE-HOTGVXAUSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302386 1059208110 /nfs/dbraw/zinc/20/81/10/1059208110.db2.gz DOKGSEVCQYGNGE-HZPDHXFCSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302386 1059208084 /nfs/dbraw/zinc/20/80/84/1059208084.db2.gz DOKGSEVCQYGNGE-HZPDHXFCSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302388 1059208251 /nfs/dbraw/zinc/20/82/51/1059208251.db2.gz DOKGSEVCQYGNGE-JKSUJKDBSA-N 1 1 562.739 2.618 20 0 KFADMO CC[N@@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514302388 1059208233 /nfs/dbraw/zinc/20/82/33/1059208233.db2.gz DOKGSEVCQYGNGE-JKSUJKDBSA-N 1 1 562.739 2.618 20 0 KFADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@@H+](Cc4ccccc4)CC3)CC2)cc1 ZINC000514302673 1059206920 /nfs/dbraw/zinc/20/69/20/1059206920.db2.gz OWHYFHVMILSTOU-UHFFFAOYSA-N 1 1 513.660 2.999 20 0 KFADMO COCCn1c(SCC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)nc2sc3c(c2c1=O)CCCC3 ZINC000514303081 1059209394 /nfs/dbraw/zinc/20/93/94/1059209394.db2.gz SXVRQNGPRINSII-KRWDZBQOSA-N 1 1 508.710 2.548 20 0 KFADMO COCCn1c(SCC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)nc2sc3c(c2c1=O)CCCC3 ZINC000514303082 1059209454 /nfs/dbraw/zinc/20/94/54/1059209454.db2.gz SXVRQNGPRINSII-QGZVFWFLSA-N 1 1 508.710 2.548 20 0 KFADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)C[N@@H+](CC)CC4)CC2)cc1 ZINC000514376557 1059252208 /nfs/dbraw/zinc/25/22/08/1059252208.db2.gz CJMNYVFVCMMQDQ-UHFFFAOYSA-N 1 1 506.650 2.737 20 0 KFADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)C[N@H+](CC)CC4)CC2)cc1 ZINC000514376557 1059252193 /nfs/dbraw/zinc/25/21/93/1059252193.db2.gz CJMNYVFVCMMQDQ-UHFFFAOYSA-N 1 1 506.650 2.737 20 0 KFADMO CC[N@H+]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)sc2C1 ZINC000514376767 1059250580 /nfs/dbraw/zinc/25/05/80/1059250580.db2.gz GLCUAZOFNIVLGR-UHFFFAOYSA-N 1 1 506.650 2.722 20 0 KFADMO CC[N@@H+]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)sc2C1 ZINC000514376767 1059250561 /nfs/dbraw/zinc/25/05/61/1059250561.db2.gz GLCUAZOFNIVLGR-UHFFFAOYSA-N 1 1 506.650 2.722 20 0 KFADMO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000514378160 1059255427 /nfs/dbraw/zinc/25/54/27/1059255427.db2.gz SUUPJUICQAZDDQ-HSZRJFAPSA-N 1 1 520.721 2.652 20 0 KFADMO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000514378161 1059255517 /nfs/dbraw/zinc/25/55/17/1059255517.db2.gz SUUPJUICQAZDDQ-QHCPKHFHSA-N 1 1 520.721 2.652 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000514378165 1059255302 /nfs/dbraw/zinc/25/53/02/1059255302.db2.gz AKVGAIILHPDHSN-HSZRJFAPSA-N 1 1 539.702 2.600 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000514378169 1059255337 /nfs/dbraw/zinc/25/53/37/1059255337.db2.gz AKVGAIILHPDHSN-QHCPKHFHSA-N 1 1 539.702 2.600 20 0 KFADMO CC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 ZINC000514378174 1059256144 /nfs/dbraw/zinc/25/61/44/1059256144.db2.gz TYNKLMKSDIGEAB-UHFFFAOYSA-N 1 1 523.291 2.776 20 0 KFADMO Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)no1 ZINC000514379209 1059769574 /nfs/dbraw/zinc/76/95/74/1059769574.db2.gz PLHVQVVIXSQXOI-IBGZPJMESA-N 1 1 564.734 2.608 20 0 KFADMO Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)no1 ZINC000514379210 1059769538 /nfs/dbraw/zinc/76/95/38/1059769538.db2.gz PLHVQVVIXSQXOI-LJQANCHMSA-N 1 1 564.734 2.608 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 ZINC000514379557 1059283882 /nfs/dbraw/zinc/28/38/82/1059283882.db2.gz DBWHUQZGHRUJHF-UHFFFAOYSA-N 1 1 607.774 2.792 20 0 KFADMO COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1OC ZINC000514379723 1059283429 /nfs/dbraw/zinc/28/34/29/1059283429.db2.gz XMDBQXFJFLBDFS-UHFFFAOYSA-N 1 1 516.664 2.811 20 0 KFADMO CCN1CC[NH+](CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)CC1 ZINC000514380123 1059277537 /nfs/dbraw/zinc/27/75/37/1059277537.db2.gz FUOZHOOFCLWLSL-UHFFFAOYSA-N 1 1 561.108 2.905 20 0 KFADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)CC1 ZINC000514380314 1059275253 /nfs/dbraw/zinc/27/52/53/1059275253.db2.gz LVOHRVKBGSZJIL-WCRBZPEASA-N 1 1 502.681 2.947 20 0 KFADMO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)cc2)C[C@@H](C)O1 ZINC000514380631 1059230421 /nfs/dbraw/zinc/23/04/21/1059230421.db2.gz QUMBRZFDCRGQPS-DHIUTWEWSA-N 1 1 619.810 2.663 20 0 KFADMO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)cc2)C[C@H](C)O1 ZINC000514380632 1059230598 /nfs/dbraw/zinc/23/05/98/1059230598.db2.gz QUMBRZFDCRGQPS-GOTSBHOMSA-N 1 1 619.810 2.663 20 0 KFADMO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)cc2)C[C@H](C)O1 ZINC000514380633 1059230543 /nfs/dbraw/zinc/23/05/43/1059230543.db2.gz QUMBRZFDCRGQPS-ZRZAMGCNSA-N 1 1 619.810 2.663 20 0 KFADMO COc1ccc([C@H](CC(=O)NC[C@H](c2ccco2)[NH+](C)C)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514380785 1059228715 /nfs/dbraw/zinc/22/87/15/1059228715.db2.gz QIJNDNCQLYXBBE-BJKOFHAPSA-N 1 1 572.684 2.762 20 0 KFADMO COc1ccc([C@@H](CC(=O)NC[C@H](c2ccco2)[NH+](C)C)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514380786 1059228814 /nfs/dbraw/zinc/22/88/14/1059228814.db2.gz QIJNDNCQLYXBBE-DNQXCXABSA-N 1 1 572.684 2.762 20 0 KFADMO COc1ccc([C@@H](CC(=O)NC[C@@H](c2ccco2)[NH+](C)C)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514380787 1059228859 /nfs/dbraw/zinc/22/88/59/1059228859.db2.gz QIJNDNCQLYXBBE-RPWUZVMVSA-N 1 1 572.684 2.762 20 0 KFADMO COc1ccc([C@H](CC(=O)NC[C@@H](c2ccco2)[NH+](C)C)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC 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1059371711 /nfs/dbraw/zinc/37/17/11/1059371711.db2.gz CPFOHGWKLMUNJJ-RUZDIDTESA-N 1 1 557.717 2.828 20 0 KFADMO COc1ccc([C@H](CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)NC(C)=O)cc1 ZINC000514402564 1059372081 /nfs/dbraw/zinc/37/20/81/1059372081.db2.gz CPFOHGWKLMUNJJ-VWLOTQADSA-N 1 1 557.717 2.828 20 0 KFADMO CCCCN(C(=O)C[N@@H+](C)CCOc1ccc(Br)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000514403152 1059368166 /nfs/dbraw/zinc/36/81/66/1059368166.db2.gz JJXOWMVJYKRPPZ-UHFFFAOYSA-N 1 1 510.433 2.848 20 0 KFADMO CCCCN(C(=O)C[N@H+](C)CCOc1ccc(Br)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000514403152 1059368144 /nfs/dbraw/zinc/36/81/44/1059368144.db2.gz JJXOWMVJYKRPPZ-UHFFFAOYSA-N 1 1 510.433 2.848 20 0 KFADMO O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000514403217 1059367618 /nfs/dbraw/zinc/36/76/18/1059367618.db2.gz XIVLQMJRRKRPND-UHFFFAOYSA-N 1 1 526.684 2.692 20 0 KFADMO C[N@@H+](CCC(=O)Nc1cccc(Cl)c1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514404335 1059373242 /nfs/dbraw/zinc/37/32/42/1059373242.db2.gz CHHBGDPVWJYUSV-UHFFFAOYSA-N 1 1 529.446 2.913 20 0 KFADMO C[N@H+](CCC(=O)Nc1cccc(Cl)c1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514404335 1059373221 /nfs/dbraw/zinc/37/32/21/1059373221.db2.gz CHHBGDPVWJYUSV-UHFFFAOYSA-N 1 1 529.446 2.913 20 0 KFADMO CCCCN(C(=O)C[NH+]1CCC(C(=O)NCc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514404891 1059413398 /nfs/dbraw/zinc/41/33/98/1059413398.db2.gz MSGARKSFGHSZJX-UHFFFAOYSA-N 1 1 546.672 2.741 20 0 KFADMO COc1ccc(C(=O)N2CC[NH+](CCC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1OC ZINC000514405657 1059422762 /nfs/dbraw/zinc/42/27/62/1059422762.db2.gz WXYKVRHPCKRBPX-UHFFFAOYSA-N 1 1 574.700 2.674 20 0 KFADMO O=C(CC[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514405665 1059422783 /nfs/dbraw/zinc/42/27/83/1059422783.db2.gz XHGUAHHQPLHDJO-UHFFFAOYSA-N 1 1 505.040 2.911 20 0 KFADMO Clc1nc2c(ncn2[C@@H]2CCCCO2)c(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164914092 721781961 /nfs/dbraw/zinc/78/19/61/721781961.db2.gz BLFOKMHYMCHOBU-CYFREDJKSA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@@H]2CCCCO2)c(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164914092 721781958 /nfs/dbraw/zinc/78/19/58/721781958.db2.gz BLFOKMHYMCHOBU-CYFREDJKSA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@H]2CCCCO2)c(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164914093 721781520 /nfs/dbraw/zinc/78/15/20/721781520.db2.gz BLFOKMHYMCHOBU-DVECYGJZSA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@H]2CCCCO2)c(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164914093 721781517 /nfs/dbraw/zinc/78/15/17/721781517.db2.gz BLFOKMHYMCHOBU-DVECYGJZSA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@H]2CCCCO2)c(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164914094 721781631 /nfs/dbraw/zinc/78/16/31/721781631.db2.gz BLFOKMHYMCHOBU-NTKDMRAZSA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@H]2CCCCO2)c(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164914094 721781629 /nfs/dbraw/zinc/78/16/29/721781629.db2.gz BLFOKMHYMCHOBU-NTKDMRAZSA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@@H]2CCCCO2)c(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164914095 721781862 /nfs/dbraw/zinc/78/18/62/721781862.db2.gz BLFOKMHYMCHOBU-YADARESESA-N 1 1 500.003 2.682 20 0 KFADMO Clc1nc2c(ncn2[C@@H]2CCCCO2)c(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164914095 721781858 /nfs/dbraw/zinc/78/18/58/721781858.db2.gz BLFOKMHYMCHOBU-YADARESESA-N 1 1 500.003 2.682 20 0 KFADMO COC(=O)c1cc2c(N3CCC[C@]4(C3)COCCN(c3cc[nH+]c(N(C)C)n3)C4)[nH]c(Cl)cc-2n1 ZINC001165516233 1059765698 /nfs/dbraw/zinc/76/56/98/1059765698.db2.gz CWVNZTYTOTWQOJ-DEOSSOPVSA-N 1 1 500.003 2.982 20 0 KFADMO COC(=O)c1cc2c(N3CCC[C@@]4(C3)COCCN(c3cc[nH+]c(N(C)C)n3)C4)[nH]c(Cl)cc-2n1 ZINC001165516234 1059765500 /nfs/dbraw/zinc/76/55/00/1059765500.db2.gz CWVNZTYTOTWQOJ-XMMPIXPASA-N 1 1 500.003 2.982 20 0 KFADMO C[NH+](C)C1CCC(N2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001168328864 1059440056 /nfs/dbraw/zinc/44/00/56/1059440056.db2.gz LSGKHRFBSUEPQQ-KXXGJQBSSA-N 1 1 500.003 2.811 20 0 KFADMO C[NH+](C)C1CCC(N2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001168328869 1059439986 /nfs/dbraw/zinc/43/99/86/1059439986.db2.gz LSGKHRFBSUEPQQ-QPFKGPCDSA-N 1 1 500.003 2.811 20 0 KFADMO C[NH+]1CCN(CC(=O)Nc2ncnc3c2c(COc2cccc(Cl)c2)nn3C2CCOCC2)CC1 ZINC001178945983 1059547845 /nfs/dbraw/zinc/54/78/45/1059547845.db2.gz KBLJQRPMHQRPOC-UHFFFAOYSA-N 1 1 500.003 2.596 20 0 KFADMO CN1CC[N@@H+](C)C[C@H]1C(=O)Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 ZINC001185247129 1059548462 /nfs/dbraw/zinc/54/84/62/1059548462.db2.gz YUHGSGZXLJFJKE-FQEVSTJZSA-N 1 1 500.003 2.595 20 0 KFADMO CN1CC[N@@H+](C)C[C@@H]1C(=O)Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 ZINC001185247134 1059548378 /nfs/dbraw/zinc/54/83/78/1059548378.db2.gz YUHGSGZXLJFJKE-HXUWFJFHSA-N 1 1 500.003 2.595 20 0 KFADMO C[NH+]1CCC(CCN2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001207487914 1059765779 /nfs/dbraw/zinc/76/57/79/1059765779.db2.gz YQXCSDXXEBNBIX-HSZRJFAPSA-N 1 1 500.003 2.670 20 0 KFADMO C[NH+]1CCC(CCN2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001207487915 1059765605 /nfs/dbraw/zinc/76/56/05/1059765605.db2.gz YQXCSDXXEBNBIX-QHCPKHFHSA-N 1 1 500.003 2.670 20 0 KFADMO C[NH+]1CCC(C)(CN2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001208109862 1059765737 /nfs/dbraw/zinc/76/57/37/1059765737.db2.gz UESNIEGXEYEPKP-JOCHJYFZSA-N 1 1 500.003 2.670 20 0 KFADMO C[NH+]1CCC(C)(CN2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001208109863 1059765552 /nfs/dbraw/zinc/76/55/52/1059765552.db2.gz UESNIEGXEYEPKP-QFIPXVFZSA-N 1 1 500.003 2.670 20 0 KFADMO CC[NH+]1CCC(CN2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001208600931 1059766337 /nfs/dbraw/zinc/76/63/37/1059766337.db2.gz GJDHQKAHCVBVAC-HSZRJFAPSA-N 1 1 500.003 2.670 20 0 KFADMO CC[NH+]1CCC(CN2CCN(C(=O)Oc3c4[nH]ccnc-4c(=O)n3-c3ccc(Cl)cn3)CC2)CC1 ZINC001208600932 1059766469 /nfs/dbraw/zinc/76/64/69/1059766469.db2.gz GJDHQKAHCVBVAC-QHCPKHFHSA-N 1 1 500.003 2.670 20 0 KFADMO