smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](CO)[N@@H+](C)CC(=O)Nc1c(I)cc(I)cc1I ZINC000393289119 1059561060 /nfs/dbraw/zinc/56/10/60/1059561060.db2.gz FGKTZLLLYTVPPK-SECBINFHSA-N 1 1 614.003 3.142 20 0 KGADMO CC[C@H](CO)[N@H+](C)CC(=O)Nc1c(I)cc(I)cc1I ZINC000393289119 1059561041 /nfs/dbraw/zinc/56/10/41/1059561041.db2.gz FGKTZLLLYTVPPK-SECBINFHSA-N 1 1 614.003 3.142 20 0 KGADMO CC[C@@H](CO)[N@@H+](C)CC(=O)Nc1c(I)cc(I)cc1I ZINC000393289124 1059560851 /nfs/dbraw/zinc/56/08/51/1059560851.db2.gz FGKTZLLLYTVPPK-VIFPVBQESA-N 1 1 614.003 3.142 20 0 KGADMO CC[C@@H](CO)[N@H+](C)CC(=O)Nc1c(I)cc(I)cc1I ZINC000393289124 1059560829 /nfs/dbraw/zinc/56/08/29/1059560829.db2.gz FGKTZLLLYTVPPK-VIFPVBQESA-N 1 1 614.003 3.142 20 0 KGADMO COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N(C)C1CCN(Cc2[nH+]cc(C)c(OC)c2C)CC1 ZINC000485387293 1059543360 /nfs/dbraw/zinc/54/33/60/1059543360.db2.gz YFPGLCPANTWTCQ-UHFFFAOYSA-N 1 1 500.003 3.081 20 0 KGADMO CCCCCN(C(=O)CCC(=O)Nc1nc2c(s1)C[N@@H+](CC)CC2)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514291018 1059141044 /nfs/dbraw/zinc/14/10/44/1059141044.db2.gz BBUMWTDEMNEFLY-UHFFFAOYSA-N 1 1 533.699 3.108 20 0 KGADMO CCCCCN(C(=O)CCC(=O)Nc1nc2c(s1)C[N@H+](CC)CC2)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514291018 1059141040 /nfs/dbraw/zinc/14/10/40/1059141040.db2.gz BBUMWTDEMNEFLY-UHFFFAOYSA-N 1 1 533.699 3.108 20 0 KGADMO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nc3c(s1)C[N@@H+](CC)CC3)n2C ZINC000514291112 1059251837 /nfs/dbraw/zinc/25/18/37/1059251837.db2.gz CDVXINLHTPNAEA-UHFFFAOYSA-N 1 1 504.682 3.010 20 0 KGADMO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nc3c(s1)C[N@H+](CC)CC3)n2C ZINC000514291112 1059251825 /nfs/dbraw/zinc/25/18/25/1059251825.db2.gz CDVXINLHTPNAEA-UHFFFAOYSA-N 1 1 504.682 3.010 20 0 KGADMO CN(c1ccc(OCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000514291155 1059252212 /nfs/dbraw/zinc/25/22/12/1059252212.db2.gz CWHYLZSDYOZXIG-UHFFFAOYSA-N 1 1 507.678 3.103 20 0 KGADMO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514291335 1059263315 /nfs/dbraw/zinc/26/33/15/1059263315.db2.gz DFMUIYIPRIHPEZ-CYFREDJKSA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514291336 1059263619 /nfs/dbraw/zinc/26/36/19/1059263619.db2.gz DFMUIYIPRIHPEZ-DVECYGJZSA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514291337 1059264060 /nfs/dbraw/zinc/26/40/60/1059264060.db2.gz DFMUIYIPRIHPEZ-NTKDMRAZSA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514291338 1059264104 /nfs/dbraw/zinc/26/41/04/1059264104.db2.gz DFMUIYIPRIHPEZ-YADARESESA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@H](c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514291469 1059263444 /nfs/dbraw/zinc/26/34/44/1059263444.db2.gz FLNQZMHQMDLZRG-HSZRJFAPSA-N 1 1 574.729 3.040 20 0 KGADMO CC[C@@H](c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514291470 1059263360 /nfs/dbraw/zinc/26/33/60/1059263360.db2.gz FLNQZMHQMDLZRG-QHCPKHFHSA-N 1 1 574.729 3.040 20 0 KGADMO CC[C@@H](c1nnc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514292032 1059256199 /nfs/dbraw/zinc/25/61/99/1059256199.db2.gz JZFDZDUOFNUXDM-CTNGQTDRSA-N 1 1 523.725 3.052 20 0 KGADMO CC[C@@H](c1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514292033 1059256326 /nfs/dbraw/zinc/25/63/26/1059256326.db2.gz JZFDZDUOFNUXDM-FPOVZHCZSA-N 1 1 523.725 3.052 20 0 KGADMO CC[C@H](c1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514292034 1059256682 /nfs/dbraw/zinc/25/66/82/1059256682.db2.gz JZFDZDUOFNUXDM-PZJWPPBQSA-N 1 1 523.725 3.052 20 0 KGADMO CC[C@H](c1nnc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514292035 1059256654 /nfs/dbraw/zinc/25/66/54/1059256654.db2.gz JZFDZDUOFNUXDM-TZIWHRDSSA-N 1 1 523.725 3.052 20 0 KGADMO CC[C@@H](c1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514292942 1059149628 /nfs/dbraw/zinc/14/96/28/1059149628.db2.gz NZBXZLDZTSDROL-KRWDZBQOSA-N 1 1 504.638 3.191 20 0 KGADMO CC[C@H](c1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514292944 1059149535 /nfs/dbraw/zinc/14/95/35/1059149535.db2.gz NZBXZLDZTSDROL-QGZVFWFLSA-N 1 1 504.638 3.191 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cncc(Br)c2)CC1 ZINC000514295222 1059188585 /nfs/dbraw/zinc/18/85/85/1059188585.db2.gz CVKCRFVEBHTLKO-UHFFFAOYSA-N 1 1 522.469 3.023 20 0 KGADMO CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CC[NH+]3CCC(C(N)=O)CC3)ccc2OC)cc1Br ZINC000514295469 1059206260 /nfs/dbraw/zinc/20/62/60/1059206260.db2.gz BHCNAVWXNXSCQN-UHFFFAOYSA-N 1 1 583.505 3.183 20 0 KGADMO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514295763 1059203861 /nfs/dbraw/zinc/20/38/61/1059203861.db2.gz KCJJSNAXVKTESM-GOSISDBHSA-N 1 1 512.495 3.302 20 0 KGADMO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514295767 1059204364 /nfs/dbraw/zinc/20/43/64/1059204364.db2.gz KCJJSNAXVKTESM-SFHVURJKSA-N 1 1 512.495 3.302 20 0 KGADMO Cn1c(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000514296267 1059196758 /nfs/dbraw/zinc/19/67/58/1059196758.db2.gz KZWQPCAEYVYSKL-UHFFFAOYSA-N 1 1 671.890 3.246 20 0 KGADMO CCCCn1c(CCC(=O)N[C@H]2CC[N@@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514296309 1059216699 /nfs/dbraw/zinc/21/66/99/1059216699.db2.gz OEIKIDWPVVCHIU-DEOSSOPVSA-N 1 1 553.729 3.181 20 0 KGADMO CCCCn1c(CCC(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514296310 1059216750 /nfs/dbraw/zinc/21/67/50/1059216750.db2.gz OEIKIDWPVVCHIU-XMMPIXPASA-N 1 1 553.729 3.181 20 0 KGADMO CN(C(=O)CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](C)CC1)C1CCCCC1 ZINC000514296497 1059215591 /nfs/dbraw/zinc/21/55/91/1059215591.db2.gz MNIPVAQQZLAUBQ-UHFFFAOYSA-N 1 1 565.806 3.076 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)CC1 ZINC000514296505 1059215532 /nfs/dbraw/zinc/21/55/32/1059215532.db2.gz MPYDENUWOUDLHC-UHFFFAOYSA-N 1 1 602.717 3.057 20 0 KGADMO CCOC(=O)c1sc2nc(C[NH+](C)C)nc(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)c2c1C ZINC000514296772 1059211808 /nfs/dbraw/zinc/21/18/08/1059211808.db2.gz ODBMFKNVNFBWKM-UHFFFAOYSA-N 1 1 539.630 3.027 20 0 KGADMO Cc1ccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1 ZINC000514296782 1059212286 /nfs/dbraw/zinc/21/22/86/1059212286.db2.gz PQRNDJTWXYAUCJ-UHFFFAOYSA-N 1 1 559.758 3.232 20 0 KGADMO CC[N@@H+](CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000514297135 1059207558 /nfs/dbraw/zinc/20/75/58/1059207558.db2.gz NVWWUKJJFBFHDL-UHFFFAOYSA-N 1 1 552.053 3.107 20 0 KGADMO CC[N@H+](CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000514297135 1059207540 /nfs/dbraw/zinc/20/75/40/1059207540.db2.gz NVWWUKJJFBFHDL-UHFFFAOYSA-N 1 1 552.053 3.107 20 0 KGADMO CCC[N@@H+](CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)CC(=O)Nc1ccccc1OC ZINC000514297233 1059207603 /nfs/dbraw/zinc/20/76/03/1059207603.db2.gz OXTQLXAPTAYFTG-UHFFFAOYSA-N 1 1 511.044 3.278 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(F)c(F)c(F)c2F)CC1 ZINC000514297569 1059224643 /nfs/dbraw/zinc/22/46/43/1059224643.db2.gz VGILXNLKNYUROM-UHFFFAOYSA-N 1 1 514.545 3.422 20 0 KGADMO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1N1CC[NH+](C)CC1)n2C ZINC000514297637 1059225057 /nfs/dbraw/zinc/22/50/57/1059225057.db2.gz VZSSKKMFNAWHGT-UHFFFAOYSA-N 1 1 659.879 3.102 20 0 KGADMO COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(C(=O)OC)c1C ZINC000514297871 1059223225 /nfs/dbraw/zinc/22/32/25/1059223225.db2.gz VXBRZVDNYXBTRD-FCHUYYIVSA-N 1 1 641.834 3.382 20 0 KGADMO COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(C(=O)OC)c1C ZINC000514297872 1059223065 /nfs/dbraw/zinc/22/30/65/1059223065.db2.gz VXBRZVDNYXBTRD-FGZHOGPDSA-N 1 1 641.834 3.382 20 0 KGADMO COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(C(=O)OC)c1C ZINC000514297873 1059223288 /nfs/dbraw/zinc/22/32/88/1059223288.db2.gz VXBRZVDNYXBTRD-VXKWHMMOSA-N 1 1 641.834 3.382 20 0 KGADMO COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(C(=O)OC)c1C ZINC000514297874 1059223162 /nfs/dbraw/zinc/22/31/62/1059223162.db2.gz VXBRZVDNYXBTRD-YADHBBJMSA-N 1 1 641.834 3.382 20 0 KGADMO CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)cc2)cc1 ZINC000514298801 1059231115 /nfs/dbraw/zinc/23/11/15/1059231115.db2.gz GKEVCVKAGZSKEA-UHFFFAOYSA-N 1 1 513.660 3.133 20 0 KGADMO COCCN(C(=O)CNc1ccccc1C[N@@H+](C)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514298973 1059230489 /nfs/dbraw/zinc/23/04/89/1059230489.db2.gz BSJVEVYWROGOPZ-UHFFFAOYSA-N 1 1 514.671 3.043 20 0 KGADMO CC[C@@H](c1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514299429 1059242355 /nfs/dbraw/zinc/24/23/55/1059242355.db2.gz FVKAPHAFRUBGEJ-FQEVSTJZSA-N 1 1 528.704 3.427 20 0 KGADMO CC[C@H](c1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514299430 1059242271 /nfs/dbraw/zinc/24/22/71/1059242271.db2.gz FVKAPHAFRUBGEJ-HXUWFJFHSA-N 1 1 528.704 3.427 20 0 KGADMO CCOc1ccc([C@@H](C)[NH2+]Cc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[nH]2)cc1OCC ZINC000514300049 1059236154 /nfs/dbraw/zinc/23/61/54/1059236154.db2.gz LSRFIWJIROOSQJ-CYBMUJFWSA-N 1 1 503.577 3.135 20 0 KGADMO CCOc1ccc([C@H](C)[NH2+]Cc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[nH]2)cc1OCC ZINC000514300050 1059235947 /nfs/dbraw/zinc/23/59/47/1059235947.db2.gz LSRFIWJIROOSQJ-ZDUSSCGKSA-N 1 1 503.577 3.135 20 0 KGADMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)CC2)cc1OC ZINC000514300494 1059275248 /nfs/dbraw/zinc/27/52/48/1059275248.db2.gz WTNVRGUNMQJKSQ-NRFANRHFSA-N 1 1 510.056 3.177 20 0 KGADMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3Cl)[NH+](C)C)CC2)cc1OC ZINC000514300495 1059275326 /nfs/dbraw/zinc/27/53/26/1059275326.db2.gz WTNVRGUNMQJKSQ-OAQYLSRUSA-N 1 1 510.056 3.177 20 0 KGADMO COCCN(C(=O)C[N@@H+](Cc1ccc(F)cc1)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514300645 1059157020 /nfs/dbraw/zinc/15/70/20/1059157020.db2.gz ZYGCWSGASVCBQO-UHFFFAOYSA-N 1 1 503.619 3.141 20 0 KGADMO CSc1nc(C)c(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c(C)n1 ZINC000514301115 1059244493 /nfs/dbraw/zinc/24/44/93/1059244493.db2.gz WMIYKGJKNYZINO-UHFFFAOYSA-N 1 1 546.763 3.313 20 0 KGADMO CCCCn1c(CCC(=O)NCC(C)(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514301618 1059283566 /nfs/dbraw/zinc/28/35/66/1059283566.db2.gz AXSZICDCLWHEJC-BGYRXZFFSA-N 1 1 521.728 3.023 20 0 KGADMO CCCCn1c(CCC(=O)NCC(C)(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514301618 1059283546 /nfs/dbraw/zinc/28/35/46/1059283546.db2.gz AXSZICDCLWHEJC-BGYRXZFFSA-N 1 1 521.728 3.023 20 0 KGADMO CCCCn1c(CCC(=O)NCC(C)(C)[NH+]2C[C@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514301619 1059281670 /nfs/dbraw/zinc/28/16/70/1059281670.db2.gz AXSZICDCLWHEJC-PMACEKPBSA-N 1 1 521.728 3.023 20 0 KGADMO CCCCn1c(CCC(=O)NCC(C)(C)[NH+]2C[C@@H](C)O[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514301620 1059281537 /nfs/dbraw/zinc/28/15/37/1059281537.db2.gz AXSZICDCLWHEJC-WOJBJXKFSA-N 1 1 521.728 3.023 20 0 KGADMO O=C(Nc1nc(C[NH+]2CCCCCC2)cs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514301914 1059279761 /nfs/dbraw/zinc/27/97/61/1059279761.db2.gz HCBXABOQNQXYDS-UHFFFAOYSA-N 1 1 520.677 3.330 20 0 KGADMO CNC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC(F)F)c(OC)c2)CC1 ZINC000514302012 1059280255 /nfs/dbraw/zinc/28/02/55/1059280255.db2.gz ABPNMKQVIINFLF-GOSISDBHSA-N 1 1 506.575 3.494 20 0 KGADMO CNC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC(F)F)c(OC)c2)CC1 ZINC000514302020 1059280409 /nfs/dbraw/zinc/28/04/09/1059280409.db2.gz ABPNMKQVIINFLF-SFHVURJKSA-N 1 1 506.575 3.494 20 0 KGADMO CCOCCCn1c2nnc(SCC(=O)N3CC[NH+](Cc4ccccc4C)CC3)n2c2ccccc2c1=O ZINC000514302185 1059279276 /nfs/dbraw/zinc/27/92/76/1059279276.db2.gz LZUQEBRKRIQDBU-UHFFFAOYSA-N 1 1 534.686 3.216 20 0 KGADMO CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000514303229 1059268785 /nfs/dbraw/zinc/26/87/85/1059268785.db2.gz VVAUTDWTTXEKBB-UHFFFAOYSA-N 1 1 520.703 3.378 20 0 KGADMO O=C(C[NH+]1CCC(NC(=O)c2ccccc2)CC1)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514304410 1059274128 /nfs/dbraw/zinc/27/41/28/1059274128.db2.gz SUJOJEHEHYORJM-UHFFFAOYSA-N 1 1 505.482 3.049 20 0 KGADMO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514374903 1059298331 /nfs/dbraw/zinc/29/83/31/1059298331.db2.gz HREIWCGXPCGXGK-CYFREDJKSA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514374904 1059298390 /nfs/dbraw/zinc/29/83/90/1059298390.db2.gz HREIWCGXPCGXGK-DVECYGJZSA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514374905 1059298247 /nfs/dbraw/zinc/29/82/47/1059298247.db2.gz HREIWCGXPCGXGK-NTKDMRAZSA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514374906 1059298497 /nfs/dbraw/zinc/29/84/97/1059298497.db2.gz HREIWCGXPCGXGK-YADARESESA-N 1 1 588.756 3.429 20 0 KGADMO CC[C@H](c1nnc(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514375190 1059294186 /nfs/dbraw/zinc/29/41/86/1059294186.db2.gz MPXQIZZELXMVLL-GHTZIAJQSA-N 1 1 526.663 3.347 20 0 KGADMO CC[C@@H](c1nnc(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514375191 1059294344 /nfs/dbraw/zinc/29/43/44/1059294344.db2.gz MPXQIZZELXMVLL-NQIIRXRSSA-N 1 1 526.663 3.347 20 0 KGADMO CC[C@@H](c1nnc(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514375192 1059294284 /nfs/dbraw/zinc/29/42/84/1059294284.db2.gz MPXQIZZELXMVLL-RXVVDRJESA-N 1 1 526.663 3.347 20 0 KGADMO CC[C@H](c1nnc(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514375193 1059294815 /nfs/dbraw/zinc/29/48/15/1059294815.db2.gz MPXQIZZELXMVLL-WIYYLYMNSA-N 1 1 526.663 3.347 20 0 KGADMO O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000514376563 1059315353 /nfs/dbraw/zinc/31/53/53/1059315353.db2.gz CKKGIIBMDVXWEW-UHFFFAOYSA-N 1 1 525.696 3.245 20 0 KGADMO O=C(NCC1([NH+]2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514376960 1059311550 /nfs/dbraw/zinc/31/15/50/1059311550.db2.gz JCNAHJRQDVSDES-UHFFFAOYSA-N 1 1 534.542 3.063 20 0 KGADMO O=C(NCC1([NH+]2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000514377340 1059309121 /nfs/dbraw/zinc/30/91/21/1059309121.db2.gz RONYYYMOBQQLCQ-UHFFFAOYSA-N 1 1 517.614 3.257 20 0 KGADMO CC[N@H+]1CCc2nc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4n3C)sc2C1 ZINC000514377438 1059325316 /nfs/dbraw/zinc/32/53/16/1059325316.db2.gz VOEYAKFFGQGXRM-UHFFFAOYSA-N 1 1 516.693 3.154 20 0 KGADMO CC[N@@H+]1CCc2nc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4n3C)sc2C1 ZINC000514377438 1059325294 /nfs/dbraw/zinc/32/52/94/1059325294.db2.gz VOEYAKFFGQGXRM-UHFFFAOYSA-N 1 1 516.693 3.154 20 0 KGADMO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514377480 1059323985 /nfs/dbraw/zinc/32/39/85/1059323985.db2.gz XVHPEDUNIPPUEK-RUZDIDTESA-N 1 1 530.691 3.248 20 0 KGADMO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514377481 1059324095 /nfs/dbraw/zinc/32/40/95/1059324095.db2.gz XVHPEDUNIPPUEK-VWLOTQADSA-N 1 1 530.691 3.248 20 0 KGADMO CCCCCN(C(=O)CCC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514379382 1059333651 /nfs/dbraw/zinc/33/36/51/1059333651.db2.gz RFTDXRWMHSJHMJ-JOCHJYFZSA-N 1 1 526.682 3.025 20 0 KGADMO CCCCCN(C(=O)CCC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514379383 1059333441 /nfs/dbraw/zinc/33/34/41/1059333441.db2.gz RFTDXRWMHSJHMJ-QFIPXVFZSA-N 1 1 526.682 3.025 20 0 KGADMO O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000514380951 1059287163 /nfs/dbraw/zinc/28/71/63/1059287163.db2.gz SVQZQGQDKQZZEZ-UHFFFAOYSA-N 1 1 515.632 3.024 20 0 KGADMO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000514381073 1059285183 /nfs/dbraw/zinc/28/51/83/1059285183.db2.gz WBYPDMQHJHXGQF-NRFANRHFSA-N 1 1 554.065 3.099 20 0 KGADMO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000514381074 1059285258 /nfs/dbraw/zinc/28/52/58/1059285258.db2.gz WBYPDMQHJHXGQF-OAQYLSRUSA-N 1 1 554.065 3.099 20 0 KGADMO Cc1ccccc1C[NH+]1CCN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)CC1 ZINC000514381617 1059427112 /nfs/dbraw/zinc/42/71/12/1059427112.db2.gz LIURGCCMHBXVBK-UHFFFAOYSA-N 1 1 523.703 3.333 20 0 KGADMO CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC000514382004 1059419344 /nfs/dbraw/zinc/41/93/44/1059419344.db2.gz DENPFNWUTRWCTQ-FQEVSTJZSA-N 1 1 523.099 3.394 20 0 KGADMO CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC000514382005 1059420416 /nfs/dbraw/zinc/42/04/16/1059420416.db2.gz DENPFNWUTRWCTQ-HXUWFJFHSA-N 1 1 523.099 3.394 20 0 KGADMO Cc1cccc(C[NH+]2CCN(C(=O)CCc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4n3C)CC2)c1 ZINC000514382063 1059421122 /nfs/dbraw/zinc/42/11/22/1059421122.db2.gz DYSNGFHSDOPGOM-UHFFFAOYSA-N 1 1 523.703 3.333 20 0 KGADMO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CC[NH+](CCOc3ccccc3)CC2)ccc1C ZINC000514382093 1059418466 /nfs/dbraw/zinc/41/84/66/1059418466.db2.gz GEXDSCXHWHTGOC-JOCHJYFZSA-N 1 1 502.681 3.049 20 0 KGADMO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CC[NH+](CCOc3ccccc3)CC2)ccc1C ZINC000514382094 1059418564 /nfs/dbraw/zinc/41/85/64/1059418564.db2.gz GEXDSCXHWHTGOC-QFIPXVFZSA-N 1 1 502.681 3.049 20 0 KGADMO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc(C(C)C)cc4)CC3)CC2)c(C(=O)OC)c1C ZINC000514382526 1059349121 /nfs/dbraw/zinc/34/91/21/1059349121.db2.gz OKQJCCHYJRDPFS-UHFFFAOYSA-N 1 1 605.779 3.498 20 0 KGADMO CC(C)c1ccc(C[NH+]2CCN(C(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)CC2)cc1 ZINC000514382609 1059348550 /nfs/dbraw/zinc/34/85/50/1059348550.db2.gz RZLDLISEBGMEJD-UHFFFAOYSA-N 1 1 511.692 3.224 20 0 KGADMO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000514383063 1059345369 /nfs/dbraw/zinc/34/53/69/1059345369.db2.gz BZLDDMAZFDCKAR-BJKOFHAPSA-N 1 1 546.784 3.406 20 0 KGADMO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000514383066 1059345305 /nfs/dbraw/zinc/34/53/05/1059345305.db2.gz BZLDDMAZFDCKAR-DNQXCXABSA-N 1 1 546.784 3.406 20 0 KGADMO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000514383067 1059345202 /nfs/dbraw/zinc/34/52/02/1059345202.db2.gz BZLDDMAZFDCKAR-RPWUZVMVSA-N 1 1 546.784 3.406 20 0 KGADMO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000514383068 1059345164 /nfs/dbraw/zinc/34/51/64/1059345164.db2.gz BZLDDMAZFDCKAR-ZEQRLZLVSA-N 1 1 546.784 3.406 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514383315 1059343517 /nfs/dbraw/zinc/34/35/17/1059343517.db2.gz GMAIQUIBSLDSIN-UHFFFAOYSA-N 1 1 514.648 3.027 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 ZINC000514383490 1059353016 /nfs/dbraw/zinc/35/30/16/1059353016.db2.gz FKCFOQNYAWHBPM-UHFFFAOYSA-N 1 1 589.709 3.382 20 0 KGADMO O=C(CN1CC[NH+](C[C@H](O)COCc2ccccc2Cl)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000514384162 1059350691 /nfs/dbraw/zinc/35/06/91/1059350691.db2.gz NHEXMPLUEUJMJT-IBGZPJMESA-N 1 1 501.933 3.372 20 0 KGADMO O=C(CN1CC[NH+](C[C@@H](O)COCc2ccccc2Cl)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000514384164 1059350730 /nfs/dbraw/zinc/35/07/30/1059350730.db2.gz NHEXMPLUEUJMJT-LJQANCHMSA-N 1 1 501.933 3.372 20 0 KGADMO CCCCN(C(=O)C[N@@H+](C)Cc1cc(OC)c(OC)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514384893 1059357001 /nfs/dbraw/zinc/35/70/01/1059357001.db2.gz VSYPUUPDZZHPAV-UHFFFAOYSA-N 1 1 523.634 3.170 20 0 KGADMO CCCCN(C(=O)C[N@H+](C)Cc1cc(OC)c(OC)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514384893 1059356976 /nfs/dbraw/zinc/35/69/76/1059356976.db2.gz VSYPUUPDZZHPAV-UHFFFAOYSA-N 1 1 523.634 3.170 20 0 KGADMO CC[NH+]1CCN(c2ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c3sc(C(=O)OC)c(C)c3C(=O)OC)c(C)c2)CC1 ZINC000514384921 1059356192 /nfs/dbraw/zinc/35/61/92/1059356192.db2.gz WTWNJVUWKXUBAE-NRFANRHFSA-N 1 1 626.823 3.119 20 0 KGADMO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c3sc(C(=O)OC)c(C)c3C(=O)OC)c(C)c2)CC1 ZINC000514384922 1059356258 /nfs/dbraw/zinc/35/62/58/1059356258.db2.gz WTWNJVUWKXUBAE-OAQYLSRUSA-N 1 1 626.823 3.119 20 0 KGADMO O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000514385750 1059364956 /nfs/dbraw/zinc/36/49/56/1059364956.db2.gz TUVRZSFCKGRWRZ-IBGZPJMESA-N 1 1 505.710 3.429 20 0 KGADMO O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000514385751 1059365029 /nfs/dbraw/zinc/36/50/29/1059365029.db2.gz TUVRZSFCKGRWRZ-LJQANCHMSA-N 1 1 505.710 3.429 20 0 KGADMO CCOCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC[C@H]1C[N@@H+](CC(C)C)CCO1 ZINC000514386062 1059363544 /nfs/dbraw/zinc/36/35/44/1059363544.db2.gz BNAZPOSHDVSFGW-IBGZPJMESA-N 1 1 511.088 3.042 20 0 KGADMO CCOCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC[C@@H]1C[N@@H+](CC(C)C)CCO1 ZINC000514386063 1059363624 /nfs/dbraw/zinc/36/36/24/1059363624.db2.gz BNAZPOSHDVSFGW-LJQANCHMSA-N 1 1 511.088 3.042 20 0 KGADMO CCn1c(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nnc1N1CCOCC1 ZINC000514386211 1059361763 /nfs/dbraw/zinc/36/17/63/1059361763.db2.gz HQLHJMOWDXSHBA-UHFFFAOYSA-N 1 1 506.676 3.161 20 0 KGADMO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)cc1 ZINC000514386339 1059360878 /nfs/dbraw/zinc/36/08/78/1059360878.db2.gz LDBFYCHQITYTBD-JOCHJYFZSA-N 1 1 510.660 3.019 20 0 KGADMO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)cc1 ZINC000514386340 1059360768 /nfs/dbraw/zinc/36/07/68/1059360768.db2.gz LDBFYCHQITYTBD-QFIPXVFZSA-N 1 1 510.660 3.019 20 0 KGADMO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)cc1OC ZINC000514386658 1059372844 /nfs/dbraw/zinc/37/28/44/1059372844.db2.gz XEHRQTWRBDYABH-NRFANRHFSA-N 1 1 540.686 3.027 20 0 KGADMO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)cc1OC ZINC000514386659 1059372714 /nfs/dbraw/zinc/37/27/14/1059372714.db2.gz XEHRQTWRBDYABH-OAQYLSRUSA-N 1 1 540.686 3.027 20 0 KGADMO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514386719 1059371870 /nfs/dbraw/zinc/37/18/70/1059371870.db2.gz ZNJLZZDAZKBFNJ-FQEVSTJZSA-N 1 1 532.692 3.236 20 0 KGADMO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514386720 1059371992 /nfs/dbraw/zinc/37/19/92/1059371992.db2.gz ZNJLZZDAZKBFNJ-HXUWFJFHSA-N 1 1 532.692 3.236 20 0 KGADMO COc1cc(C)c(C[N@@H+](C)CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC ZINC000514386738 1059371089 /nfs/dbraw/zinc/37/10/89/1059371089.db2.gz AHNVLGPAPYOPIC-UHFFFAOYSA-N 1 1 522.568 3.246 20 0 KGADMO COc1cc(C)c(C[N@H+](C)CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC ZINC000514386738 1059371070 /nfs/dbraw/zinc/37/10/70/1059371070.db2.gz AHNVLGPAPYOPIC-UHFFFAOYSA-N 1 1 522.568 3.246 20 0 KGADMO CCCCN(C(=O)C[N@@H+](Cc1ccc(OC)cc1)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514386876 1059371181 /nfs/dbraw/zinc/37/11/81/1059371181.db2.gz GZXTZBYCSAGALH-UHFFFAOYSA-N 1 1 505.619 3.386 20 0 KGADMO CCCCN(C(=O)C[N@H+](Cc1ccc(OC)cc1)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514386876 1059371156 /nfs/dbraw/zinc/37/11/56/1059371156.db2.gz GZXTZBYCSAGALH-UHFFFAOYSA-N 1 1 505.619 3.386 20 0 KGADMO CC(C)(C)c1ccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000514387834 1059379059 /nfs/dbraw/zinc/37/90/59/1059379059.db2.gz MBCUDVXCSXCXJQ-RUZDIDTESA-N 1 1 513.704 3.298 20 0 KGADMO CC(C)(C)c1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000514387838 1059378876 /nfs/dbraw/zinc/37/88/76/1059378876.db2.gz MBCUDVXCSXCXJQ-VWLOTQADSA-N 1 1 513.704 3.298 20 0 KGADMO COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)c1 ZINC000514387916 1059378091 /nfs/dbraw/zinc/37/80/91/1059378091.db2.gz NPCDPXYTXCVYNU-UHFFFAOYSA-N 1 1 507.056 3.003 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cnn(-c3ccccc3)c2)CC1 ZINC000514387968 1059378395 /nfs/dbraw/zinc/37/83/95/1059378395.db2.gz KQYWMPJCFRKULM-UHFFFAOYSA-N 1 1 508.648 3.051 20 0 KGADMO COc1ccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000514388215 1059375531 /nfs/dbraw/zinc/37/55/31/1059375531.db2.gz QZYKMBWMYLQZRS-UHFFFAOYSA-N 1 1 551.507 3.112 20 0 KGADMO C[C@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)CC1 ZINC000514389421 1059388062 /nfs/dbraw/zinc/38/80/62/1059388062.db2.gz GLQDXAJKFOMDIQ-JOCHJYFZSA-N 1 1 506.676 3.161 20 0 KGADMO C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)CC1 ZINC000514389423 1059388109 /nfs/dbraw/zinc/38/81/09/1059388109.db2.gz GLQDXAJKFOMDIQ-QFIPXVFZSA-N 1 1 506.676 3.161 20 0 KGADMO COc1ccc(NC(=O)CC[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514390029 1059390720 /nfs/dbraw/zinc/39/07/20/1059390720.db2.gz VKRLIEAMBTXPRH-UHFFFAOYSA-N 1 1 549.093 3.310 20 0 KGADMO CCCCCN(C(=O)CCC(=O)NCCC[N@@H+](C)Cc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514390332 1059388660 /nfs/dbraw/zinc/38/86/60/1059388660.db2.gz GLXRVECAMXGVEQ-UHFFFAOYSA-N 1 1 528.698 3.273 20 0 KGADMO C[C@@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514390439 1059400006 /nfs/dbraw/zinc/40/00/06/1059400006.db2.gz KCKVZXXNFXUUFC-KRWDZBQOSA-N 1 1 503.470 3.429 20 0 KGADMO C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514390440 1059400061 /nfs/dbraw/zinc/40/00/61/1059400061.db2.gz KCKVZXXNFXUUFC-QGZVFWFLSA-N 1 1 503.470 3.429 20 0 KGADMO CCCCCN(C(=O)CCC(=O)N1CC[NH+](CCc2ccccc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514390643 1059398078 /nfs/dbraw/zinc/39/80/78/1059398078.db2.gz RTHOAOITCZGYSE-UHFFFAOYSA-N 1 1 540.709 3.022 20 0 KGADMO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CC[NH+](CCc3ccccc3)CC1)n2CC ZINC000514390773 1059397228 /nfs/dbraw/zinc/39/72/28/1059397228.db2.gz BXNPEGFYNSHSID-UHFFFAOYSA-N 1 1 525.719 3.406 20 0 KGADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)N2CCC[N@@H+](Cc3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O ZINC000514390888 1059396669 /nfs/dbraw/zinc/39/66/69/1059396669.db2.gz AOHOXKNAPCPWDF-UHFFFAOYSA-N 1 1 561.127 3.488 20 0 KGADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)N2CCC[N@H+](Cc3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O ZINC000514390888 1059396645 /nfs/dbraw/zinc/39/66/45/1059396645.db2.gz AOHOXKNAPCPWDF-UHFFFAOYSA-N 1 1 561.127 3.488 20 0 KGADMO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[N@H+](Cc2ccc(Cl)cc2)CC1 ZINC000514390894 1059396739 /nfs/dbraw/zinc/39/67/39/1059396739.db2.gz ASFZWFIFFPRULX-UHFFFAOYSA-N 1 1 506.068 3.028 20 0 KGADMO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[N@@H+](Cc2ccc(Cl)cc2)CC1 ZINC000514390894 1059396718 /nfs/dbraw/zinc/39/67/18/1059396718.db2.gz ASFZWFIFFPRULX-UHFFFAOYSA-N 1 1 506.068 3.028 20 0 KGADMO O=C(CC[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000514390914 1059395458 /nfs/dbraw/zinc/39/54/58/1059395458.db2.gz BEACNLROQPRWPR-UHFFFAOYSA-N 1 1 568.527 3.363 20 0 KGADMO COc1ccc(NC(=O)CC[N@@H+](C)Cc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391136 1059402024 /nfs/dbraw/zinc/40/20/24/1059402024.db2.gz HKSKNWCCHRLLMS-UHFFFAOYSA-N 1 1 530.691 3.167 20 0 KGADMO O=C(CSc1nc2ccccc2c(=O)n1CCCO)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000514391351 1059401159 /nfs/dbraw/zinc/40/11/59/1059401159.db2.gz HRMUKGYTLCBBOO-JOCHJYFZSA-N 1 1 501.052 3.478 20 0 KGADMO O=C(CSc1nc2ccccc2c(=O)n1CCCO)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000514391352 1059402087 /nfs/dbraw/zinc/40/20/87/1059402087.db2.gz HRMUKGYTLCBBOO-QFIPXVFZSA-N 1 1 501.052 3.478 20 0 KGADMO Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c2cnn(C(C)C)c2n1 ZINC000514391519 1059405169 /nfs/dbraw/zinc/40/51/69/1059405169.db2.gz LZCSJOYOVGXROF-UHFFFAOYSA-N 1 1 539.706 3.499 20 0 KGADMO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514391522 1059405236 /nfs/dbraw/zinc/40/52/36/1059405236.db2.gz KHZRAVFORDTMRG-UHFFFAOYSA-N 1 1 537.480 3.441 20 0 KGADMO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514391522 1059405219 /nfs/dbraw/zinc/40/52/19/1059405219.db2.gz KHZRAVFORDTMRG-UHFFFAOYSA-N 1 1 537.480 3.441 20 0 KGADMO COc1ccc(NC(=O)CC[N@@H+](C)CC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391570 1059405057 /nfs/dbraw/zinc/40/50/57/1059405057.db2.gz LQEXKYZNVOESNG-UHFFFAOYSA-N 1 1 502.637 3.077 20 0 KGADMO COc1ccc(NC(=O)CC[N@H+](C)CC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391570 1059405038 /nfs/dbraw/zinc/40/50/38/1059405038.db2.gz LQEXKYZNVOESNG-UHFFFAOYSA-N 1 1 502.637 3.077 20 0 KGADMO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC[N@@H+](Cc3ccc(Cl)cc3)CC1)n2C ZINC000514391799 1059478844 /nfs/dbraw/zinc/47/88/44/1059478844.db2.gz OQAGVKLEWRVIFB-UHFFFAOYSA-N 1 1 518.083 3.144 20 0 KGADMO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC[N@H+](Cc3ccc(Cl)cc3)CC1)n2C ZINC000514391799 1059478835 /nfs/dbraw/zinc/47/88/35/1059478835.db2.gz OQAGVKLEWRVIFB-UHFFFAOYSA-N 1 1 518.083 3.144 20 0 KGADMO CC[N@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)NC(=O)NC4CC4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514391821 1059478919 /nfs/dbraw/zinc/47/89/19/1059478919.db2.gz QZLUWDVLDLDAKU-AWEZNQCLSA-N 1 1 527.672 3.303 20 0 KGADMO CC[N@@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)NC(=O)NC4CC4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514391821 1059478910 /nfs/dbraw/zinc/47/89/10/1059478910.db2.gz QZLUWDVLDLDAKU-AWEZNQCLSA-N 1 1 527.672 3.303 20 0 KGADMO CC[N@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)NC(=O)NC4CC4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514391823 1059478956 /nfs/dbraw/zinc/47/89/56/1059478956.db2.gz QZLUWDVLDLDAKU-CQSZACIVSA-N 1 1 527.672 3.303 20 0 KGADMO CC[N@@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)NC(=O)NC4CC4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514391823 1059478951 /nfs/dbraw/zinc/47/89/51/1059478951.db2.gz QZLUWDVLDLDAKU-CQSZACIVSA-N 1 1 527.672 3.303 20 0 KGADMO CC[N@@H+](CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1)CC(=O)Nc1cccc(OC)c1 ZINC000514392518 1059491275 /nfs/dbraw/zinc/49/12/75/1059491275.db2.gz XEVTVWUFQUPDMZ-UHFFFAOYSA-N 1 1 532.663 3.168 20 0 KGADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C(F)(F)F)nc2)CC1 ZINC000514394053 1059498050 /nfs/dbraw/zinc/49/80/50/1059498050.db2.gz GYLGNZNTVZCCKO-UHFFFAOYSA-N 1 1 511.570 3.279 20 0 KGADMO COc1ccc(-c2noc(CN3CC[NH+](CCC(=O)Nc4ccc(N5CCCC5=O)cc4)CC3)n2)cc1 ZINC000514394072 1059498772 /nfs/dbraw/zinc/49/87/72/1059498772.db2.gz NYRMOHYSYZFRNC-UHFFFAOYSA-N 1 1 504.591 3.018 20 0 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20 0 KGADMO COc1ccc(C(=O)NCC(C)(C)[NH+]2C[C@@H](C)O[C@H](C)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000514394458 1059516558 /nfs/dbraw/zinc/51/65/58/1059516558.db2.gz NUVHKBFIQHEAFR-WOJBJXKFSA-N 1 1 503.665 3.134 20 0 KGADMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 ZINC000514394882 1059511703 /nfs/dbraw/zinc/51/17/03/1059511703.db2.gz VOFKEFYVYPOMND-IBGZPJMESA-N 1 1 542.521 3.060 20 0 KGADMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 ZINC000514394883 1059512174 /nfs/dbraw/zinc/51/21/74/1059512174.db2.gz VOFKEFYVYPOMND-LJQANCHMSA-N 1 1 542.521 3.060 20 0 KGADMO CC(C)C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[NH+]1CCOCC1 ZINC000514394934 1059510265 /nfs/dbraw/zinc/51/02/65/1059510265.db2.gz WZWNBQMJIPSOIN-GOSISDBHSA-N 1 1 506.496 3.257 20 0 KGADMO CC(C)C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[NH+]1CCOCC1 ZINC000514394935 1059510428 /nfs/dbraw/zinc/51/04/28/1059510428.db2.gz WZWNBQMJIPSOIN-SFHVURJKSA-N 1 1 506.496 3.257 20 0 KGADMO 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