smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[NH+]2CCOCCOCC[NH+](Cc3ccc(OC)cc3)CCOCCOCC2)cc1 ZINC000008385794 552991391 /nfs/dbraw/zinc/99/13/91/552991391.db2.gz CBTLSJLFFWNXDL-UHFFFAOYSA-N 2 2 502.652 3.088 50 0 KGAALP O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc1-2)N1CCN(c2cccc[nH+]2)CC1 ZINC000008434759 553028820 /nfs/dbraw/zinc/02/88/20/553028820.db2.gz AUQTVKHCRVOMOY-UHFFFAOYSA-N 2 2 616.769 3.070 50 0 KGAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@@H]2CCCO2)CC1 ZINC000011785512 553342644 /nfs/dbraw/zinc/34/26/44/553342644.db2.gz XFZWFTUMPODPSP-GMQQYTKMSA-N 2 2 521.706 3.178 50 0 KGAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@@H]2CCCO2)CC1 ZINC000011785512 553342641 /nfs/dbraw/zinc/34/26/41/553342641.db2.gz XFZWFTUMPODPSP-GMQQYTKMSA-N 2 2 521.706 3.178 50 0 KGAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@H]2CCCO2)CC1 ZINC000011785513 553342605 /nfs/dbraw/zinc/34/26/05/553342605.db2.gz XFZWFTUMPODPSP-OYUWMTPXSA-N 2 2 521.706 3.178 50 0 KGAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@H]2CCCO2)CC1 ZINC000011785513 553342602 /nfs/dbraw/zinc/34/26/02/553342602.db2.gz XFZWFTUMPODPSP-OYUWMTPXSA-N 2 2 521.706 3.178 50 0 KGAALP Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1C ZINC000012035575 1059557928 /nfs/dbraw/zinc/55/79/28/1059557928.db2.gz MNOLYELUYQDBMI-DEOSSOPVSA-N 2 2 517.674 3.332 50 0 KGAALP Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1C ZINC000012035579 1059555904 /nfs/dbraw/zinc/55/59/04/1059555904.db2.gz MNOLYELUYQDBMI-XMMPIXPASA-N 2 2 517.674 3.332 50 0 KGAALP COc1ccccc1NC(=O)COc1cc(Br)c(C[NH2+]CCC[NH+]2CCOCC2)cc1OC ZINC000013152817 553456867 /nfs/dbraw/zinc/45/68/67/553456867.db2.gz ORIODWDGSVPLBH-UHFFFAOYSA-N 2 2 522.440 3.296 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014889145 1060021102 /nfs/dbraw/zinc/02/11/02/1060021102.db2.gz XYLKEXVDZLAGDG-DEOSSOPVSA-N 2 2 532.607 3.182 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014889145 1060021078 /nfs/dbraw/zinc/02/10/78/1060021078.db2.gz XYLKEXVDZLAGDG-DEOSSOPVSA-N 2 2 532.607 3.182 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014889147 1060021494 /nfs/dbraw/zinc/02/14/94/1060021494.db2.gz XYLKEXVDZLAGDG-XMMPIXPASA-N 2 2 532.607 3.182 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014889147 1060021473 /nfs/dbraw/zinc/02/14/73/1060021473.db2.gz XYLKEXVDZLAGDG-XMMPIXPASA-N 2 2 532.607 3.182 50 0 KGAALP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2 ZINC000014966139 553522719 /nfs/dbraw/zinc/52/27/19/553522719.db2.gz CDXYGHKKYMDJJR-WIOPSUGQSA-N 2 2 516.082 3.495 50 0 KGAALP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2 ZINC000014966139 553522717 /nfs/dbraw/zinc/52/27/17/553522717.db2.gz CDXYGHKKYMDJJR-WIOPSUGQSA-N 2 2 516.082 3.495 50 0 KGAALP COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC[NH+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2 ZINC000014966139 553522714 /nfs/dbraw/zinc/52/27/14/553522714.db2.gz CDXYGHKKYMDJJR-WIOPSUGQSA-N 2 2 516.082 3.495 50 0 KGAALP COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC[NH+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2 ZINC000014966139 553522713 /nfs/dbraw/zinc/52/27/13/553522713.db2.gz CDXYGHKKYMDJJR-WIOPSUGQSA-N 2 2 516.082 3.495 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014974149 1060021383 /nfs/dbraw/zinc/02/13/83/1060021383.db2.gz ZFYWHIPDLFDKPU-NRFANRHFSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014974149 1060021364 /nfs/dbraw/zinc/02/13/64/1060021364.db2.gz ZFYWHIPDLFDKPU-NRFANRHFSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014974153 1059133731 /nfs/dbraw/zinc/13/37/31/1059133731.db2.gz ZFYWHIPDLFDKPU-OAQYLSRUSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014974153 1059133720 /nfs/dbraw/zinc/13/37/20/1059133720.db2.gz ZFYWHIPDLFDKPU-OAQYLSRUSA-N 2 2 518.580 3.253 50 0 KGAALP Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991215 1059559767 /nfs/dbraw/zinc/55/97/67/1059559767.db2.gz KJLXQAJPLVEJFH-VWLOTQADSA-N 2 2 517.674 3.332 50 0 KGAALP Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991215 1059559748 /nfs/dbraw/zinc/55/97/48/1059559748.db2.gz KJLXQAJPLVEJFH-VWLOTQADSA-N 2 2 517.674 3.332 50 0 KGAALP Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991218 1060022391 /nfs/dbraw/zinc/02/23/91/1060022391.db2.gz KJLXQAJPLVEJFH-RUZDIDTESA-N 2 2 517.674 3.332 50 0 KGAALP Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991218 1060022362 /nfs/dbraw/zinc/02/23/62/1060022362.db2.gz KJLXQAJPLVEJFH-RUZDIDTESA-N 2 2 517.674 3.332 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014992848 1059559628 /nfs/dbraw/zinc/55/96/28/1059559628.db2.gz UZQCESIULMPTLR-VWLOTQADSA-N 2 2 500.643 3.387 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014992848 1059559608 /nfs/dbraw/zinc/55/96/08/1059559608.db2.gz UZQCESIULMPTLR-VWLOTQADSA-N 2 2 500.643 3.387 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014992851 1059559452 /nfs/dbraw/zinc/55/94/52/1059559452.db2.gz UZQCESIULMPTLR-RUZDIDTESA-N 2 2 500.643 3.387 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014992851 1059559431 /nfs/dbraw/zinc/55/94/31/1059559431.db2.gz UZQCESIULMPTLR-RUZDIDTESA-N 2 2 500.643 3.387 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015006235 1060022267 /nfs/dbraw/zinc/02/22/67/1060022267.db2.gz ULTIROGBAPNDCO-QHCPKHFHSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015006235 1060022244 /nfs/dbraw/zinc/02/22/44/1060022244.db2.gz ULTIROGBAPNDCO-QHCPKHFHSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015006238 1060022143 /nfs/dbraw/zinc/02/21/43/1060022143.db2.gz ULTIROGBAPNDCO-HSZRJFAPSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015006238 1060022122 /nfs/dbraw/zinc/02/21/22/1060022122.db2.gz ULTIROGBAPNDCO-HSZRJFAPSA-N 2 2 518.580 3.253 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015067806 1060023073 /nfs/dbraw/zinc/02/30/73/1060023073.db2.gz FVEMVKSUDIBGBZ-LUFJGRFYSA-N 2 2 511.066 3.287 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015067806 1060023051 /nfs/dbraw/zinc/02/30/51/1060023051.db2.gz FVEMVKSUDIBGBZ-LUFJGRFYSA-N 2 2 511.066 3.287 50 0 KGAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015067809 1060023446 /nfs/dbraw/zinc/02/34/46/1060023446.db2.gz FVEMVKSUDIBGBZ-XJCKULRNSA-N 2 2 511.066 3.287 50 0 KGAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015067809 1060023427 /nfs/dbraw/zinc/02/34/27/1060023427.db2.gz FVEMVKSUDIBGBZ-XJCKULRNSA-N 2 2 511.066 3.287 50 0 KGAALP O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015864320 553538855 /nfs/dbraw/zinc/53/88/55/553538855.db2.gz OSGYWUQJLCWTPN-UHFFFAOYSA-N 2 2 517.721 3.049 50 0 KGAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000016448677 553565113 /nfs/dbraw/zinc/56/51/13/553565113.db2.gz POIDSQUZYKNHEI-UHFFFAOYSA-N 2 2 520.468 3.007 50 0 KGAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020136004 553593479 /nfs/dbraw/zinc/59/34/79/553593479.db2.gz VATODHSKJMFCJI-UHFFFAOYSA-N 2 2 501.631 3.443 50 0 KGAALP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020136212 553593856 /nfs/dbraw/zinc/59/38/56/553593856.db2.gz UIBPEAUSYHJYNL-UHFFFAOYSA-N 2 2 514.674 3.358 50 0 KGAALP CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@H+](C3Cc4ccccc4C3)C2)CC1 ZINC000020780730 553698082 /nfs/dbraw/zinc/69/80/82/553698082.db2.gz QMNNZPNNGQVKEW-IAPPQJPRSA-N 2 2 518.702 3.148 50 0 KGAALP CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@@H+](C3Cc4ccccc4C3)C2)CC1 ZINC000020780730 553698081 /nfs/dbraw/zinc/69/80/81/553698081.db2.gz QMNNZPNNGQVKEW-IAPPQJPRSA-N 2 2 518.702 3.148 50 0 KGAALP c1cc(C[NH+]2CCN(c3ccccn3)CC2)n(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000021880749 553720251 /nfs/dbraw/zinc/72/02/51/553720251.db2.gz KDKJMDVPITUXBD-UHFFFAOYSA-N 2 2 500.676 3.368 50 0 KGAALP O=C(NCCCCCCNC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000022064237 553725508 /nfs/dbraw/zinc/72/55/08/553725508.db2.gz ACURDRQXKIRSTR-UHFFFAOYSA-N 2 2 522.690 3.071 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12 ZINC000035907811 554092037 /nfs/dbraw/zinc/09/20/37/554092037.db2.gz SVENFPQIDNYJNJ-ZCYQVOJMSA-N 2 2 502.581 3.017 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035907811 554092033 /nfs/dbraw/zinc/09/20/33/554092033.db2.gz SVENFPQIDNYJNJ-ZCYQVOJMSA-N 2 2 502.581 3.017 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12 ZINC000035907819 554091954 /nfs/dbraw/zinc/09/19/54/554091954.db2.gz AZJPFXDTYIRVQO-AHWVRZQESA-N 2 2 516.608 3.407 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035907819 554091952 /nfs/dbraw/zinc/09/19/52/554091952.db2.gz AZJPFXDTYIRVQO-AHWVRZQESA-N 2 2 516.608 3.407 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035908035 554092437 /nfs/dbraw/zinc/09/24/37/554092437.db2.gz GYQUMYNVKBJEGT-ZCYQVOJMSA-N 2 2 520.571 3.156 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035908035 554092433 /nfs/dbraw/zinc/09/24/33/554092433.db2.gz GYQUMYNVKBJEGT-ZCYQVOJMSA-N 2 2 520.571 3.156 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12 ZINC000035908051 554092259 /nfs/dbraw/zinc/09/22/59/554092259.db2.gz MJNCCEMAUJEBTE-AHWVRZQESA-N 2 2 516.608 3.059 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000035908051 554092257 /nfs/dbraw/zinc/09/22/57/554092257.db2.gz MJNCCEMAUJEBTE-AHWVRZQESA-N 2 2 516.608 3.059 50 0 KGAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000035911136 554094455 /nfs/dbraw/zinc/09/44/55/554094455.db2.gz GJPBTDWTSZJUHN-XNMGPUDCSA-N 2 2 513.082 3.050 50 0 KGAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000035911136 554094451 /nfs/dbraw/zinc/09/44/51/554094451.db2.gz GJPBTDWTSZJUHN-XNMGPUDCSA-N 2 2 513.082 3.050 50 0 KGAALP O=c1cc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)nc(N2CC[NH+](Cc3ccccc3Cl)CC2)[nH]1 ZINC000035926842 554100934 /nfs/dbraw/zinc/10/09/34/554100934.db2.gz URHPREQSTBTNKD-UHFFFAOYSA-N 2 2 511.045 3.202 50 0 KGAALP CC[NH+](CC)CCN1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036027444 554140778 /nfs/dbraw/zinc/14/07/78/554140778.db2.gz CPWOHZHKXXICCI-FQEVSTJZSA-N 2 2 505.512 3.272 50 0 KGAALP CC[NH+](CC)CCN1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036027445 554140758 /nfs/dbraw/zinc/14/07/58/554140758.db2.gz CPWOHZHKXXICCI-HXUWFJFHSA-N 2 2 505.512 3.272 50 0 KGAALP O=C(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036255047 554210607 /nfs/dbraw/zinc/21/06/07/554210607.db2.gz YRGQIDPRDXYKRQ-QHCPKHFHSA-N 2 2 505.501 3.368 50 0 KGAALP O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036255048 554210629 /nfs/dbraw/zinc/21/06/29/554210629.db2.gz YRGQIDPRDXYKRQ-HSZRJFAPSA-N 2 2 505.501 3.368 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036256057 554211038 /nfs/dbraw/zinc/21/10/38/554211038.db2.gz OARGYOWAOZZGNQ-QHCPKHFHSA-N 2 2 511.494 3.149 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036256060 554210886 /nfs/dbraw/zinc/21/08/86/554210886.db2.gz OARGYOWAOZZGNQ-HSZRJFAPSA-N 2 2 511.494 3.149 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036256067 554210943 /nfs/dbraw/zinc/21/09/43/554210943.db2.gz LNEFNBJNDTYLMQ-QHCPKHFHSA-N 2 2 511.494 3.149 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036256070 554210959 /nfs/dbraw/zinc/21/09/59/554210959.db2.gz LNEFNBJNDTYLMQ-HSZRJFAPSA-N 2 2 511.494 3.149 50 0 KGAALP CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3cccs3)nc3ccccc32)CC1 ZINC000037384666 554238829 /nfs/dbraw/zinc/23/88/29/554238829.db2.gz AQWCUAGUURATOX-UHFFFAOYSA-N 2 2 522.719 3.441 50 0 KGAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000059608410 554410989 /nfs/dbraw/zinc/41/09/89/554410989.db2.gz QDFZYIWNOOTMRC-UHFFFAOYSA-N 2 2 553.441 3.438 50 0 KGAALP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(=O)NCc1ccccc1 ZINC000059627036 554415511 /nfs/dbraw/zinc/41/55/11/554415511.db2.gz UEDYHBWOFFZFBE-UHFFFAOYSA-N 2 2 567.468 3.197 50 0 KGAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1C ZINC000059630845 554416322 /nfs/dbraw/zinc/41/63/22/554416322.db2.gz BJWMMGDMFRLQOH-UHFFFAOYSA-N 2 2 553.441 3.438 50 0 KGAALP CC(C)C[C@H](C[N@H+]1CCC[C@H]1C(=O)COc1ccc2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)NC(=O)C[NH3+] ZINC000070665192 553595826 /nfs/dbraw/zinc/59/58/26/553595826.db2.gz QYLQHUXGLGXYAI-BWKNWUBXSA-N 2 2 563.651 3.133 50 0 biogenic KGAALP CC(C)C[C@H](C[N@@H+]1CCC[C@H]1C(=O)COc1ccc2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)NC(=O)C[NH3+] ZINC000070665192 553595824 /nfs/dbraw/zinc/59/58/24/553595824.db2.gz QYLQHUXGLGXYAI-BWKNWUBXSA-N 2 2 563.651 3.133 50 0 biogenic KGAALP COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)co1)CC2 ZINC000070666107 553597930 /nfs/dbraw/zinc/59/79/30/553597930.db2.gz ZBKFVIGWLZBWFS-UHFFFAOYSA-N 2 2 547.652 3.375 50 0 biogenic KGAALP COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)co1)CC2 ZINC000070666107 553597926 /nfs/dbraw/zinc/59/79/26/553597926.db2.gz ZBKFVIGWLZBWFS-UHFFFAOYSA-N 2 2 547.652 3.375 50 0 biogenic KGAALP COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000097943150 553768239 /nfs/dbraw/zinc/76/82/39/553768239.db2.gz WPHXYKUPFJRJDK-AZGAKELHSA-N 2 2 550.700 3.264 50 0 KGAALP COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000097943150 553768235 /nfs/dbraw/zinc/76/82/35/553768235.db2.gz WPHXYKUPFJRJDK-AZGAKELHSA-N 2 2 550.700 3.264 50 0 KGAALP CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3ccc(OC)cc3)nc3ccccc32)CC1 ZINC000098009819 554071451 /nfs/dbraw/zinc/07/14/51/554071451.db2.gz PZDMCJXKXGBLSH-UHFFFAOYSA-N 2 2 546.716 3.388 50 0 KGAALP O=C(CCN(CCC[NH+]1CCOCC1)c1nc(-c2ccccc2Cl)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000098009845 554071593 /nfs/dbraw/zinc/07/15/93/554071593.db2.gz RFOZCEMWAOJVKM-UHFFFAOYSA-N 2 2 567.134 3.317 50 0 KGAALP COc1cc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc(Br)c1O ZINC000098045247 554131331 /nfs/dbraw/zinc/13/13/31/554131331.db2.gz YSLDXXPYHUAAGK-UHFFFAOYSA-N 2 2 546.462 3.448 50 0 KGAALP COc1cc(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)cc(OC)c1OC ZINC000102322539 554912141 /nfs/dbraw/zinc/91/21/41/554912141.db2.gz XQWHNKCIPIPORT-OFNKIYASSA-N 2 2 539.702 3.488 50 0 KGAALP COc1cc(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc(OC)c1OC ZINC000102322539 554912139 /nfs/dbraw/zinc/91/21/39/554912139.db2.gz XQWHNKCIPIPORT-OFNKIYASSA-N 2 2 539.702 3.488 50 0 KGAALP COc1cc(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc(OC)c1OC ZINC000102322539 554912136 /nfs/dbraw/zinc/91/21/36/554912136.db2.gz XQWHNKCIPIPORT-OFNKIYASSA-N 2 2 539.702 3.488 50 0 KGAALP COc1cc(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc(OC)c1OC ZINC000102322539 554912133 /nfs/dbraw/zinc/91/21/33/554912133.db2.gz XQWHNKCIPIPORT-OFNKIYASSA-N 2 2 539.702 3.488 50 0 KGAALP O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCC2)c(Cl)c1)c1ccc(OC[C@@H](O)C[NH+]2CCCC2)c(Cl)c1 ZINC000102629579 554989145 /nfs/dbraw/zinc/98/91/45/554989145.db2.gz OBMPSPOYMXVKIW-BGYRXZFFSA-N 2 2 573.539 3.497 50 0 KGAALP Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)c2)n1 ZINC000102636490 1059019291 /nfs/dbraw/zinc/01/92/91/1059019291.db2.gz AIKYKRFZZCBLSB-LJAQVGFWSA-N 2 2 558.727 3.095 50 0 KGAALP Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)c2)n1 ZINC000102636490 1059019268 /nfs/dbraw/zinc/01/92/68/1059019268.db2.gz AIKYKRFZZCBLSB-LJAQVGFWSA-N 2 2 558.727 3.095 50 0 KGAALP Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)c2)n1 ZINC000102636492 1059019161 /nfs/dbraw/zinc/01/91/61/1059019161.db2.gz AIKYKRFZZCBLSB-GDLZYMKVSA-N 2 2 558.727 3.095 50 0 KGAALP Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)c2)n1 ZINC000102636492 1059019139 /nfs/dbraw/zinc/01/91/39/1059019139.db2.gz AIKYKRFZZCBLSB-GDLZYMKVSA-N 2 2 558.727 3.095 50 0 KGAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCC[NH+]3CCOCC3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102725750 555021527 /nfs/dbraw/zinc/02/15/27/555021527.db2.gz YELCIKNYKSAWSX-RPLLCQBOSA-N 2 2 537.701 3.158 50 0 KGAALP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[NH+]3CCOCC3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102725750 555021526 /nfs/dbraw/zinc/02/15/26/555021526.db2.gz YELCIKNYKSAWSX-RPLLCQBOSA-N 2 2 537.701 3.158 50 0 KGAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH]c[nH+]3)C2)cc1OC ZINC000102781498 555066235 /nfs/dbraw/zinc/06/62/35/555066235.db2.gz OYRNUSTUXAINLT-BJKOFHAPSA-N 2 2 531.657 3.351 50 0 KGAALP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH]c[nH+]3)C2)cc1OC ZINC000102781498 555066232 /nfs/dbraw/zinc/06/62/32/555066232.db2.gz OYRNUSTUXAINLT-BJKOFHAPSA-N 2 2 531.657 3.351 50 0 KGAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C2)cc1OC ZINC000102781498 555066230 /nfs/dbraw/zinc/06/62/30/555066230.db2.gz OYRNUSTUXAINLT-BJKOFHAPSA-N 2 2 531.657 3.351 50 0 KGAALP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C2)cc1OC ZINC000102781498 555066226 /nfs/dbraw/zinc/06/62/26/555066226.db2.gz OYRNUSTUXAINLT-BJKOFHAPSA-N 2 2 531.657 3.351 50 0 KGAALP COCc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)o2)n1 ZINC000103369120 555366143 /nfs/dbraw/zinc/36/61/43/555366143.db2.gz PEMHDOBPGOOGMD-UHFFFAOYSA-N 2 2 536.702 3.218 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12 ZINC000104919490 571387548 /nfs/dbraw/zinc/38/75/48/571387548.db2.gz MJNCCEMAUJEBTE-AOYPEHQESA-N 2 2 516.608 3.059 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12 ZINC000104919494 571387602 /nfs/dbraw/zinc/38/76/02/571387602.db2.gz MJNCCEMAUJEBTE-AZGAKELHSA-N 2 2 516.608 3.059 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919804 571387771 /nfs/dbraw/zinc/38/77/71/571387771.db2.gz GYQUMYNVKBJEGT-ILBGXUMGSA-N 2 2 520.571 3.156 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919804 571387769 /nfs/dbraw/zinc/38/77/69/571387769.db2.gz GYQUMYNVKBJEGT-ILBGXUMGSA-N 2 2 520.571 3.156 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919806 571387723 /nfs/dbraw/zinc/38/77/23/571387723.db2.gz GYQUMYNVKBJEGT-UKILVPOCSA-N 2 2 520.571 3.156 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919806 571387722 /nfs/dbraw/zinc/38/77/22/571387722.db2.gz GYQUMYNVKBJEGT-UKILVPOCSA-N 2 2 520.571 3.156 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000104920308 571387853 /nfs/dbraw/zinc/38/78/53/571387853.db2.gz AZJPFXDTYIRVQO-AOYPEHQESA-N 2 2 516.608 3.407 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104920308 571387852 /nfs/dbraw/zinc/38/78/52/571387852.db2.gz AZJPFXDTYIRVQO-AOYPEHQESA-N 2 2 516.608 3.407 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000104920310 571387748 /nfs/dbraw/zinc/38/77/48/571387748.db2.gz AZJPFXDTYIRVQO-AZGAKELHSA-N 2 2 516.608 3.407 50 0 KGAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104920310 571387746 /nfs/dbraw/zinc/38/77/46/571387746.db2.gz AZJPFXDTYIRVQO-AZGAKELHSA-N 2 2 516.608 3.407 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000104920999 571388019 /nfs/dbraw/zinc/38/80/19/571388019.db2.gz SVENFPQIDNYJNJ-ILBGXUMGSA-N 2 2 502.581 3.017 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104920999 571388017 /nfs/dbraw/zinc/38/80/17/571388017.db2.gz SVENFPQIDNYJNJ-ILBGXUMGSA-N 2 2 502.581 3.017 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000104921003 571388035 /nfs/dbraw/zinc/38/80/35/571388035.db2.gz SVENFPQIDNYJNJ-UKILVPOCSA-N 2 2 502.581 3.017 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104921003 571388033 /nfs/dbraw/zinc/38/80/33/571388033.db2.gz SVENFPQIDNYJNJ-UKILVPOCSA-N 2 2 502.581 3.017 50 0 KGAALP CC(C)[N@@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000168212088 562851281 /nfs/dbraw/zinc/85/12/81/562851281.db2.gz LXFOLMYKSYSZQS-LURJZOHASA-N 2 2 562.719 3.323 50 0 in-vitro KGAALP CC(C)[N@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000168212088 562851280 /nfs/dbraw/zinc/85/12/80/562851280.db2.gz LXFOLMYKSYSZQS-LURJZOHASA-N 2 2 562.719 3.323 50 0 in-vitro KGAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000169677630 571555132 /nfs/dbraw/zinc/55/51/32/571555132.db2.gz GJPBTDWTSZJUHN-AHKZPQOWSA-N 2 2 513.082 3.050 50 0 KGAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000169677630 571555129 /nfs/dbraw/zinc/55/51/29/571555129.db2.gz GJPBTDWTSZJUHN-AHKZPQOWSA-N 2 2 513.082 3.050 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12 ZINC000169677725 571555401 /nfs/dbraw/zinc/55/54/01/571555401.db2.gz MJNCCEMAUJEBTE-RSXGOPAZSA-N 2 2 516.608 3.059 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169677725 571555400 /nfs/dbraw/zinc/55/54/00/571555400.db2.gz MJNCCEMAUJEBTE-RSXGOPAZSA-N 2 2 516.608 3.059 50 0 KGAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677979 571555534 /nfs/dbraw/zinc/55/55/34/571555534.db2.gz SVENFPQIDNYJNJ-NOZRDPDXSA-N 2 2 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ZINC000257180523 1059079530 /nfs/dbraw/zinc/07/95/30/1059079530.db2.gz KYEIAYOOPHNJAF-QFIPXVFZSA-N 2 2 533.595 3.437 50 0 KGAALP COc1cccc(C[N@H+]2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C[C@@H]32)c1OC ZINC000257181700 1059080162 /nfs/dbraw/zinc/08/01/62/1059080162.db2.gz FWDSHKSLXGKPTI-CYXNTTPDSA-N 2 2 549.716 3.335 50 0 KGAALP COc1cccc(C[N@@H+]2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C[C@@H]32)c1OC ZINC000257181700 1059080147 /nfs/dbraw/zinc/08/01/47/1059080147.db2.gz FWDSHKSLXGKPTI-CYXNTTPDSA-N 2 2 549.716 3.335 50 0 KGAALP COc1ccc(C[N@H+]2CCC[C@@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1 ZINC000257182909 1059081124 /nfs/dbraw/zinc/08/11/24/1059081124.db2.gz QLKYDWXDDCPLLJ-RUZDIDTESA-N 2 2 503.647 3.365 50 0 KGAALP COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1 ZINC000257182909 1059081108 /nfs/dbraw/zinc/08/11/08/1059081108.db2.gz QLKYDWXDDCPLLJ-RUZDIDTESA-N 2 2 503.647 3.365 50 0 KGAALP COc1ccc(C[N@H+]2CCC[C@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1 ZINC000257182911 1059547419 /nfs/dbraw/zinc/54/74/19/1059547419.db2.gz QLKYDWXDDCPLLJ-VWLOTQADSA-N 2 2 503.647 3.365 50 0 KGAALP COc1ccc(C[N@@H+]2CCC[C@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1 ZINC000257182911 1059547403 /nfs/dbraw/zinc/54/74/03/1059547403.db2.gz QLKYDWXDDCPLLJ-VWLOTQADSA-N 2 2 503.647 3.365 50 0 KGAALP Cc1ncsc1C[N@H+]1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C[C@@H]21 ZINC000257191227 1059549374 /nfs/dbraw/zinc/54/93/74/1059549374.db2.gz PNLMFNJLGJXSCL-ZLNRFVROSA-N 2 2 510.708 3.082 50 0 KGAALP Cc1ncsc1C[N@@H+]1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C[C@@H]21 ZINC000257191227 1059549354 /nfs/dbraw/zinc/54/93/54/1059549354.db2.gz PNLMFNJLGJXSCL-ZLNRFVROSA-N 2 2 510.708 3.082 50 0 KGAALP O=C([C@@H]1C[C@H]2C(=O)NCCCCCC[N@H+](Cc3cccc(F)c3)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257194594 1059083751 /nfs/dbraw/zinc/08/37/51/1059083751.db2.gz UIIFGLCNFOGNDI-ARMFNRFLSA-N 2 2 507.654 3.457 50 0 KGAALP O=C([C@@H]1C[C@H]2C(=O)NCCCCCC[N@@H+](Cc3cccc(F)c3)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257194594 1059083726 /nfs/dbraw/zinc/08/37/26/1059083726.db2.gz UIIFGLCNFOGNDI-ARMFNRFLSA-N 2 2 507.654 3.457 50 0 KGAALP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCN(c2cccc[nH+]2)CC1 ZINC000257196835 1059549921 /nfs/dbraw/zinc/54/99/21/1059549921.db2.gz YYOMEWMQAMELSP-OSSDZZHWSA-N 2 2 516.690 3.311 50 0 KGAALP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCN(c2cccc[nH+]2)CC1 ZINC000257196835 1059549901 /nfs/dbraw/zinc/54/99/01/1059549901.db2.gz YYOMEWMQAMELSP-OSSDZZHWSA-N 2 2 516.690 3.311 50 0 KGAALP C[NH2+]N1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3cccc(Br)c3)CC2)CC1 ZINC000261490885 572109748 /nfs/dbraw/zinc/10/97/48/572109748.db2.gz MOYWUHRLRBMQCA-UHFFFAOYSA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1 ZINC000261490978 572109637 /nfs/dbraw/zinc/10/96/37/572109637.db2.gz UMIIUHDPMUVYJC-UHFFFAOYSA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000261492701 572110804 /nfs/dbraw/zinc/11/08/04/572110804.db2.gz QDLAXZXSAWSXOV-IBGZPJMESA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000261492701 572110802 /nfs/dbraw/zinc/11/08/02/572110802.db2.gz QDLAXZXSAWSXOV-IBGZPJMESA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000261492702 572110918 /nfs/dbraw/zinc/11/09/18/572110918.db2.gz QDLAXZXSAWSXOV-LJQANCHMSA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000261492702 572110915 /nfs/dbraw/zinc/11/09/15/572110915.db2.gz QDLAXZXSAWSXOV-LJQANCHMSA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000261492723 572110776 /nfs/dbraw/zinc/11/07/76/572110776.db2.gz USYODZWCXUGSRG-IBGZPJMESA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000261492723 572110772 /nfs/dbraw/zinc/11/07/72/572110772.db2.gz USYODZWCXUGSRG-IBGZPJMESA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000261492724 572110754 /nfs/dbraw/zinc/11/07/54/572110754.db2.gz USYODZWCXUGSRG-LJQANCHMSA-N 2 2 511.468 3.279 50 0 KGAALP C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000261492724 572110752 /nfs/dbraw/zinc/11/07/52/572110752.db2.gz USYODZWCXUGSRG-LJQANCHMSA-N 2 2 511.468 3.279 50 0 KGAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)nn1 ZINC000299770837 572135721 /nfs/dbraw/zinc/13/57/21/572135721.db2.gz MWCPPSMGYWUXIR-AHWVRZQESA-N 2 2 508.667 3.184 50 0 KGAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)nn1 ZINC000299770837 572135716 /nfs/dbraw/zinc/13/57/16/572135716.db2.gz MWCPPSMGYWUXIR-AHWVRZQESA-N 2 2 508.667 3.184 50 0 KGAALP COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3nc[nH+]c(N)c23)ccc1NC(=O)OC(C)(C)C ZINC000653884606 562916907 /nfs/dbraw/zinc/91/69/07/562916907.db2.gz GMPQGWXPDRNCBL-UHFFFAOYSA-N 3 2 510.643 3.457 50 0 in-vitro KGAALP COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C ZINC000653884606 562916906 /nfs/dbraw/zinc/91/69/06/562916906.db2.gz GMPQGWXPDRNCBL-UHFFFAOYSA-N 2 2 510.643 3.457 50 0 in-vitro KGAALP COCCN1CC(=O)N[C@H]2C[N@@H+](CCCn3cc[nH+]c3C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952865765 1059641266 /nfs/dbraw/zinc/64/12/66/1059641266.db2.gz SGSZVQYPPGIEOF-IZEXYCQBSA-N 2 2 605.736 3.190 50 0 KGAALP COCCN1CC(=O)N[C@H]2C[N@H+](CCCn3cc[nH+]c3C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952865765 1059641259 /nfs/dbraw/zinc/64/12/59/1059641259.db2.gz SGSZVQYPPGIEOF-IZEXYCQBSA-N 2 2 605.736 3.190 50 0 KGAALP