smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncncc1C(=O)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257303853 203028367 /nfs/dbraw/zinc/02/83/67/203028367.db2.gz SJAHESIKLDRUOO-MGPQQGTHSA-N 1 2 301.350 0.866 40 0 DCABLO COc1cccc(CC(=O)N2C[C@@H](O)[C@H]([NH+]3CCOCC3)C2)c1 ZINC000257282093 203011368 /nfs/dbraw/zinc/01/13/68/203011368.db2.gz OSHTVRXLPABVBS-HZPDHXFCSA-N 1 2 320.389 0.142 40 0 DCABLO CO[C@@H]1CCC[C@@H](NC(=O)C[N@H+](C)Cc2cccnc2)[C@H]1O ZINC000257294968 203018884 /nfs/dbraw/zinc/01/88/84/203018884.db2.gz QWLPAPRSWDOMRP-IIAWOOMASA-N 1 2 307.394 0.558 40 0 DCABLO CO[C@@H]1CCC[C@@H](NC(=O)C[N@@H+](C)Cc2cccnc2)[C@H]1O ZINC000257294968 203018888 /nfs/dbraw/zinc/01/88/88/203018888.db2.gz QWLPAPRSWDOMRP-IIAWOOMASA-N 1 2 307.394 0.558 40 0 DCABLO O=C(c1ccnnc1)N1Cc2[nH+]ccn2C[C@@H](Cn2cccn2)C1 ZINC000096188560 284730828 /nfs/dbraw/zinc/73/08/28/284730828.db2.gz XTJULMXPSHNPIW-CYBMUJFWSA-N 1 2 323.360 0.842 40 0 DCABLO CCN(CC)S(=O)(=O)N1CCOC[C@H]1c1[nH]cc(C)[nH+]1 ZINC000257204935 284746635 /nfs/dbraw/zinc/74/66/35/284746635.db2.gz AWYINDNNUMJWIY-NSHDSACASA-N 1 2 302.400 0.678 40 0 DCABLO CC[NH+]1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)CN12 ZINC000514290248 257215149 /nfs/dbraw/zinc/21/51/49/257215149.db2.gz VOZORVDGKVPIRT-HZPDHXFCSA-N 1 2 315.417 0.652 40 0 biogenic,in-vitro DCABLO CC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCC(C(N)=O)CC1 ZINC000000413442 395680370 /nfs/dbraw/zinc/68/03/70/395680370.db2.gz SDVJXFQMXKOPJD-ZDUSSCGKSA-N 1 2 318.381 0.963 40 0 DCABLO O=S(=O)(C1CC1)N1Cc2[nH+]ccn2C[C@@H](Cn2cncn2)C1 ZINC000096188664 395748037 /nfs/dbraw/zinc/74/80/37/395748037.db2.gz XCRVJSIQGLXPSY-NSHDSACASA-N 1 2 322.394 0.099 40 0 DCABLO O=C1CCCN1C[C@H]1CN(S(=O)(=O)C2CC2)Cc2c[nH+]cn21 ZINC000248073259 395982195 /nfs/dbraw/zinc/98/21/95/395982195.db2.gz ZBPYLKXRCRULEK-LBPRGKRZSA-N 1 2 324.406 0.354 40 0 DCABLO Cc1nn(C)cc1C[N@@H+]1CC[C@@H](c2n[nH]cc2S(C)(=O)=O)C1 ZINC000257203703 396037195 /nfs/dbraw/zinc/03/71/95/396037195.db2.gz ARGMDXAFFKQRBK-LLVKDONJSA-N 1 2 323.422 0.845 40 0 DCABLO Cc1nn(C)cc1C[N@H+]1CC[C@@H](c2n[nH]cc2S(C)(=O)=O)C1 ZINC000257203703 396037198 /nfs/dbraw/zinc/03/71/98/396037198.db2.gz ARGMDXAFFKQRBK-LLVKDONJSA-N 1 2 323.422 0.845 40 0 DCABLO CCCC(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@H](C(=O)NC)CO2 ZINC000575405454 397313314 /nfs/dbraw/zinc/31/33/14/397313314.db2.gz IAQUZGJBRUBWGG-ZDUSSCGKSA-N 1 2 309.410 0.224 40 0 DCABLO CCCC(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@H](C(=O)NC)CO2 ZINC000575405454 397313321 /nfs/dbraw/zinc/31/33/21/397313321.db2.gz IAQUZGJBRUBWGG-ZDUSSCGKSA-N 1 2 309.410 0.224 40 0 DCABLO CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cccnc1 ZINC000096041565 415571313 /nfs/dbraw/zinc/57/13/13/415571313.db2.gz KAQNJYDONUNQLV-ZMSDIMECSA-N 1 2 319.405 0.918 40 0 DCABLO CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cccnc1 ZINC000096041565 415571321 /nfs/dbraw/zinc/57/13/21/415571321.db2.gz KAQNJYDONUNQLV-ZMSDIMECSA-N 1 2 319.405 0.918 40 0 DCABLO C[NH+]1CCN(C(=O)CSc2n[nH]c(-c3ccncc3)n2)CC1 ZINC000253562110 416334689 /nfs/dbraw/zinc/33/46/89/416334689.db2.gz CWQMYSJYVKHSQN-UHFFFAOYSA-N 1 2 318.406 0.733 40 0 DCABLO O=S1(=O)C[C@@H](O)[C@H]([N@H+](CCO)Cc2cccc(Cl)c2)C1 ZINC000575420407 417534724 /nfs/dbraw/zinc/53/47/24/417534724.db2.gz HOCBJCUXXVHMIV-CHWSQXEVSA-N 1 2 319.810 0.292 40 0 DCABLO O=S1(=O)C[C@@H](O)[C@H]([N@@H+](CCO)Cc2cccc(Cl)c2)C1 ZINC000575420407 417534730 /nfs/dbraw/zinc/53/47/30/417534730.db2.gz HOCBJCUXXVHMIV-CHWSQXEVSA-N 1 2 319.810 0.292 40 0 DCABLO Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnc(N(C)C)nc2)[nH+]1 ZINC000257236118 301024999 /nfs/dbraw/zinc/02/49/99/301024999.db2.gz HAVUBJFAMLDLGJ-LBPRGKRZSA-N 1 2 316.365 0.788 40 0 DCABLO Cc1c[nH]c([C@H]2COCCN2S(=O)(=O)c2cn(C)cn2)[nH+]1 ZINC000257248862 301026022 /nfs/dbraw/zinc/02/60/22/301026022.db2.gz JFNGFYRPHWPUDR-SNVBAGLBSA-N 1 2 311.367 0.214 40 0 DCABLO CC[C@@H]1CN(C(=O)COC)[C@H](CO)[C@@H]1C[N@@H+]1CCC(F)(F)C1 ZINC001772595071 1157778218 /nfs/dbraw/zinc/77/82/18/1157778218.db2.gz UTKRPDDLMUJRBY-JHJVBQTASA-N 1 2 320.380 0.819 40 0 DCABLO CC[C@@H]1CN(C(=O)COC)[C@H](CO)[C@@H]1C[N@H+]1CCC(F)(F)C1 ZINC001772595071 1157778221 /nfs/dbraw/zinc/77/82/21/1157778221.db2.gz UTKRPDDLMUJRBY-JHJVBQTASA-N 1 2 320.380 0.819 40 0 DCABLO CC(=O)N1CCC[N@H+](Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000072348184 191127698 /nfs/dbraw/zinc/12/76/98/191127698.db2.gz NIBSHGQRPZNTTN-UHFFFAOYSA-N 1 2 319.409 0.367 40 0 DCABLO CC(=O)N1CCC[N@@H+](Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000072348184 191127700 /nfs/dbraw/zinc/12/77/00/191127700.db2.gz NIBSHGQRPZNTTN-UHFFFAOYSA-N 1 2 319.409 0.367 40 0 DCABLO CC(=O)N1CCN(c2cc([C@@H]3C[N@@H+](C)CCO3)nc(C)n2)CC1 ZINC000072387153 191144952 /nfs/dbraw/zinc/14/49/52/191144952.db2.gz VBYQQTFGLJYKKO-HNNXBMFYSA-N 1 2 319.409 0.457 40 0 DCABLO CC(=O)N1CCN(c2cc([C@@H]3C[N@H+](C)CCO3)nc(C)n2)CC1 ZINC000072387153 191144950 /nfs/dbraw/zinc/14/49/50/191144950.db2.gz VBYQQTFGLJYKKO-HNNXBMFYSA-N 1 2 319.409 0.457 40 0 DCABLO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004533519 181120987 /nfs/dbraw/zinc/12/09/87/181120987.db2.gz XMAUFHMAAVTODF-QWHCGFSZSA-N 1 2 302.334 0.092 40 0 endogenous,in-man DCABLO Cc1c[nH]c([C@@H]2COCCN2C(=O)CCc2ccnn2C)[nH+]1 ZINC000257304597 203029567 /nfs/dbraw/zinc/02/95/67/203029567.db2.gz SMIUOTVUMQKWOW-ZDUSSCGKSA-N 1 2 303.366 0.984 40 0 DCABLO Cc1cc(C)n2nc(C(=O)NC[C@H](C)[NH+]3CCOCC3)nc2n1 ZINC000019719855 182138520 /nfs/dbraw/zinc/13/85/20/182138520.db2.gz DSXYMBVZSXLDTA-LBPRGKRZSA-N 1 2 318.381 0.192 40 0 DCABLO CCOC(=O)C1=C(C)NC(=[NH+]N)N[C@H]1c1ccc(OC)cc1 ZINC000033498393 395716927 /nfs/dbraw/zinc/71/69/27/395716927.db2.gz NIAVZTSWPCOYMS-ZDUSSCGKSA-N 1 2 304.350 0.996 40 0 DCABLO CS(=O)(=O)N1CCc2ncc(CNc3cccc[nH+]3)n2CC1 ZINC000096197129 395748504 /nfs/dbraw/zinc/74/85/04/395748504.db2.gz FUTOQBJMRDOHQW-UHFFFAOYSA-N 1 2 321.406 0.708 40 0 DCABLO Cc1cc(C(=O)N2CCc3c(C[NH+](C)C)nn(C)c3C2)[nH]n1 ZINC000096084159 395743735 /nfs/dbraw/zinc/74/37/35/395743735.db2.gz SYDFRDDJKYYRJN-UHFFFAOYSA-N 1 2 302.382 0.712 40 0 DCABLO Cc1cc(C(=O)N2CCc3c(C[NH+](C)C)nn(C)c3C2)n[nH]1 ZINC000096084159 395743736 /nfs/dbraw/zinc/74/37/36/395743736.db2.gz SYDFRDDJKYYRJN-UHFFFAOYSA-N 1 2 302.382 0.712 40 0 DCABLO COc1ccc(C(=O)C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000049926865 395834870 /nfs/dbraw/zinc/83/48/70/395834870.db2.gz NBOJJRPSKYXUAB-LLVKDONJSA-N 1 2 313.375 0.663 40 0 DCABLO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)c3cc(C)n[nH]3)C[C@@H]21 ZINC000108529756 395790391 /nfs/dbraw/zinc/79/03/91/395790391.db2.gz RTARJRRIBCRJIJ-KBPBESRZSA-N 1 2 308.382 0.280 40 0 DCABLO COCC[N@H+]1CCO[C@H]2CCN(C(=O)c3cc(C)n[nH]3)C[C@@H]21 ZINC000108529756 395790394 /nfs/dbraw/zinc/79/03/94/395790394.db2.gz RTARJRRIBCRJIJ-KBPBESRZSA-N 1 2 308.382 0.280 40 0 DCABLO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@@H]21 ZINC000108529756 395790397 /nfs/dbraw/zinc/79/03/97/395790397.db2.gz RTARJRRIBCRJIJ-KBPBESRZSA-N 1 2 308.382 0.280 40 0 DCABLO COCC[N@H+]1CCO[C@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@@H]21 ZINC000108529756 395790400 /nfs/dbraw/zinc/79/04/00/395790400.db2.gz RTARJRRIBCRJIJ-KBPBESRZSA-N 1 2 308.382 0.280 40 0 DCABLO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)c3cscn3)C[C@@H]21 ZINC000108534086 395790954 /nfs/dbraw/zinc/79/09/54/395790954.db2.gz URDUCWAENFELNS-STQMWFEESA-N 1 2 311.407 0.705 40 0 DCABLO COCC[N@H+]1CCO[C@H]2CCN(C(=O)c3cscn3)C[C@@H]21 ZINC000108534086 395790957 /nfs/dbraw/zinc/79/09/57/395790957.db2.gz URDUCWAENFELNS-STQMWFEESA-N 1 2 311.407 0.705 40 0 DCABLO Cc1nccnc1CC[C@@H]1COCCN1C(=O)Cn1cc[nH+]c1 ZINC000257203723 396036899 /nfs/dbraw/zinc/03/68/99/396036899.db2.gz ARJAWPMBIRBOQX-CQSZACIVSA-N 1 2 315.377 0.842 40 0 DCABLO CN(C)C(=O)C[C@]1(O)COCC[N@H+](Cc2ccc(F)cn2)C1 ZINC000585279845 396645516 /nfs/dbraw/zinc/64/55/16/396645516.db2.gz QNUFLTAZAUALAS-OAHLLOKOSA-N 1 2 311.357 0.262 40 0 DCABLO CN(C)C(=O)C[C@]1(O)COCC[N@@H+](Cc2ccc(F)cn2)C1 ZINC000585279845 396645517 /nfs/dbraw/zinc/64/55/17/396645517.db2.gz QNUFLTAZAUALAS-OAHLLOKOSA-N 1 2 311.357 0.262 40 0 DCABLO CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585289059 396647198 /nfs/dbraw/zinc/64/71/98/396647198.db2.gz DVUJCPIAXJJMHA-VBCGWKPASA-N 1 2 315.377 0.853 40 0 DCABLO Cc1ccccc1S(=O)(=O)N1Cc2[nH+]cn(C)c2C[C@@H]1CO ZINC000585095015 396638071 /nfs/dbraw/zinc/63/80/71/396638071.db2.gz ZUCDUWVIPOWRMC-GFCCVEGCSA-N 1 2 321.402 0.836 40 0 DCABLO Cn1c[nH+]c2c1C[C@@H](CNc1ncccn1)N(S(C)(=O)=O)C2 ZINC000585094855 396638185 /nfs/dbraw/zinc/63/81/85/396638185.db2.gz QEYIJOVWXYZLNS-JTQLQIEISA-N 1 2 322.394 0.009 40 0 DCABLO CCOC[C@@H]1Cn2c[nH+]cc2CN(C(=O)c2ccncn2)C1 ZINC000096215614 415578059 /nfs/dbraw/zinc/57/80/59/415578059.db2.gz RHTVRLUUFUOZAD-LBPRGKRZSA-N 1 2 301.350 0.982 40 0 DCABLO CNC(=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3n2C)CC[NH2+]1 ZINC000257218788 416335129 /nfs/dbraw/zinc/33/51/29/416335129.db2.gz DEKOQCHYFZLTMS-LBPRGKRZSA-N 1 2 318.352 0.477 40 0 DCABLO CCOc1ccnc(N2CC[NH+](C[C@@H](O)C(F)(F)F)CC2)n1 ZINC000181690741 261114803 /nfs/dbraw/zinc/11/48/03/261114803.db2.gz XSGGDDPMNKLRHP-SNVBAGLBSA-N 1 2 320.315 0.921 40 0 DCABLO Cc1cc(C[N@H+]2CCCN(c3cc(=O)n(C)c(=O)[nH]3)CC2)no1 ZINC000024902969 1171409849 /nfs/dbraw/zinc/40/98/49/1171409849.db2.gz ZRTONHJUGRMXHR-UHFFFAOYSA-N 1 2 319.365 0.082 40 0 DCABLO Cc1cc(C[N@@H+]2CCCN(c3cc(=O)n(C)c(=O)[nH]3)CC2)no1 ZINC000024902969 1171409850 /nfs/dbraw/zinc/40/98/50/1171409850.db2.gz ZRTONHJUGRMXHR-UHFFFAOYSA-N 1 2 319.365 0.082 40 0 DCABLO Nc1cc(N2CCOCC2)nc(OCCOc2ccccn2)[nH+]1 ZINC000090601948 185306070 /nfs/dbraw/zinc/30/60/70/185306070.db2.gz QILLOPWWNMXUEC-UHFFFAOYSA-N 1 2 317.349 0.748 40 0 DCABLO Cn1cnc(S(=O)(=O)N2CCCN(c3cccc[nH+]3)CC2)c1 ZINC000072345758 191127830 /nfs/dbraw/zinc/12/78/30/191127830.db2.gz OFVAVBMBSOZJJH-UHFFFAOYSA-N 1 2 321.406 0.716 40 0 DCABLO CS(=O)(=O)N1CCC[C@@H](Cc2cncc(-n3cc[nH+]c3)n2)C1 ZINC000072360676 191131681 /nfs/dbraw/zinc/13/16/81/191131681.db2.gz NUGIJTAXRLYQPI-LBPRGKRZSA-N 1 2 321.406 0.876 40 0 DCABLO Cc1nc([C@H]2C[N@H+](C)CCO2)cc(N2CCC(CO)CC2)n1 ZINC000072387902 191146775 /nfs/dbraw/zinc/14/67/75/191146775.db2.gz MGMNVUAEKLPQNJ-OAHLLOKOSA-N 1 2 306.410 0.997 40 0 DCABLO Cc1nc([C@H]2C[N@@H+](C)CCO2)cc(N2CCC(CO)CC2)n1 ZINC000072387902 191146778 /nfs/dbraw/zinc/14/67/78/191146778.db2.gz MGMNVUAEKLPQNJ-OAHLLOKOSA-N 1 2 306.410 0.997 40 0 DCABLO Cc1cn(C)c([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)[nH+]1 ZINC000257303296 203027626 /nfs/dbraw/zinc/02/76/26/203027626.db2.gz SGQHHXQGHAYDRB-CQSZACIVSA-N 1 2 306.410 0.767 40 0 DCABLO Cn1cnc(S(=O)(=O)N[C@H]2CCCN(c3cccc[nH+]3)C2)c1 ZINC000257310865 203033986 /nfs/dbraw/zinc/03/39/86/203033986.db2.gz UGYRWNCZDZNBAA-LBPRGKRZSA-N 1 2 321.406 0.762 40 0 DCABLO Cc1c[nH]c([C@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)[nH+]1 ZINC000257326714 203050874 /nfs/dbraw/zinc/05/08/74/203050874.db2.gz WYHOWTBFWJQOFB-VIFPVBQESA-N 1 2 303.322 0.939 40 0 DCABLO Cc1cc(C(F)F)nn1CC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000022239209 182314687 /nfs/dbraw/zinc/31/46/87/182314687.db2.gz JNXMXOWXEAASNA-JTQLQIEISA-N 1 2 316.352 0.966 40 0 DCABLO CNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)CCC2 ZINC000020478178 395691319 /nfs/dbraw/zinc/69/13/19/395691319.db2.gz KDGBETXLARZVIP-UHFFFAOYSA-N 1 2 305.382 0.152 40 0 DCABLO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)C[NH+]1CCOCC1)C2=O ZINC000036507766 395723278 /nfs/dbraw/zinc/72/32/78/395723278.db2.gz ZUVQPSTUHKYASO-XNJGSVPQSA-N 1 2 324.421 0.491 40 0 DCABLO Cn1ccnc1CN1CCn2c(C[NH+]3CCCC3)nnc2C1 ZINC000096259845 395752275 /nfs/dbraw/zinc/75/22/75/395752275.db2.gz SSKXJXJEBUIEBU-UHFFFAOYSA-N 1 2 301.398 0.623 40 0 DCABLO CS(=O)(=O)N1CCO[C@]2(CCCN(c3cccc[nH+]3)C2)C1 ZINC000096226384 395750370 /nfs/dbraw/zinc/75/03/70/395750370.db2.gz FWQUUTAIZBAJHB-AWEZNQCLSA-N 1 2 311.407 0.712 40 0 DCABLO COc1ccccc1CCNC(=O)[C@@H]1CN(C(C)=O)CC[NH2+]1 ZINC000257210388 396038311 /nfs/dbraw/zinc/03/83/11/396038311.db2.gz BUKMYEAIPGIYAN-AWEZNQCLSA-N 1 2 305.378 0.174 40 0 DCABLO O=C(/C=C/c1ccccc1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257263498 396045048 /nfs/dbraw/zinc/04/50/48/396045048.db2.gz LQEBSKHEFIZHGY-YCZSJOHXSA-N 1 2 302.374 0.604 40 0 DCABLO O=S(=O)(N[C@H]1CCCN(c2cccc[nH+]2)C1)N1CCCC1 ZINC000257268978 396046274 /nfs/dbraw/zinc/04/62/74/396046274.db2.gz MOARSCCYGWKHDW-ZDUSSCGKSA-N 1 2 310.423 0.981 40 0 DCABLO CNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccccn2)n1 ZINC000328963442 416140296 /nfs/dbraw/zinc/14/02/96/416140296.db2.gz BNTXZMBBLCGDHZ-UHFFFAOYSA-N 1 2 314.393 0.168 40 0 DCABLO O=S1(=O)CC[C@H]([N@@H+](Cc2cccc(F)c2)C[C@H](O)CO)C1 ZINC000575421068 417534424 /nfs/dbraw/zinc/53/44/24/417534424.db2.gz MWOFRYNDGRNGOG-KBPBESRZSA-N 1 2 317.382 0.168 40 0 DCABLO O=S1(=O)CC[C@H]([N@H+](Cc2cccc(F)c2)C[C@H](O)CO)C1 ZINC000575421068 417534429 /nfs/dbraw/zinc/53/44/29/417534429.db2.gz MWOFRYNDGRNGOG-KBPBESRZSA-N 1 2 317.382 0.168 40 0 DCABLO CS(=O)(=O)N1CCC[C@H](Cc2cncc(-n3cc[nH+]c3)n2)C1 ZINC000072360675 191131495 /nfs/dbraw/zinc/13/14/95/191131495.db2.gz NUGIJTAXRLYQPI-GFCCVEGCSA-N 1 2 321.406 0.876 40 0 DCABLO COC(=O)[C@@]1(C)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000019236977 291675479 /nfs/dbraw/zinc/67/54/79/291675479.db2.gz VRNUMPUGSANNOM-JRATXPSKSA-N 1 2 316.357 0.802 40 0 DCABLO CC[NH+]1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514290137 257215383 /nfs/dbraw/zinc/21/53/83/257215383.db2.gz UIFRMHJCCKYFBF-LSDHHAIUSA-N 1 2 316.405 0.047 40 0 biogenic,in-vitro DCABLO COCCn1nnnc1[C@H](c1cccs1)[NH+]1CCC(O)CC1 ZINC000019594145 395691089 /nfs/dbraw/zinc/69/10/89/395691089.db2.gz GREXGJBJDSPELO-ZDUSSCGKSA-N 1 2 323.422 0.927 40 0 DCABLO COCCN1CCN(C(=O)[C@H]2CCOC2)Cc2ccc[nH+]c21 ZINC000096198872 395748821 /nfs/dbraw/zinc/74/88/21/395748821.db2.gz WMWVCLMJYCMDNY-AWEZNQCLSA-N 1 2 305.378 0.913 40 0 DCABLO CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1nccs1 ZINC000096056536 395742162 /nfs/dbraw/zinc/74/21/62/395742162.db2.gz CVIPVELSDUWEQA-VXGBXAGGSA-N 1 2 322.434 0.797 40 0 DCABLO CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1nccs1 ZINC000096056536 395742164 /nfs/dbraw/zinc/74/21/64/395742164.db2.gz CVIPVELSDUWEQA-VXGBXAGGSA-N 1 2 322.434 0.797 40 0 DCABLO CN(C)C(=O)COC[C@H]1Cn2ccnc2C[N@@H+]([C@@H]2CCOC2)C1 ZINC000096066845 395742734 /nfs/dbraw/zinc/74/27/34/395742734.db2.gz OMIBDGUITQHWOH-UONOGXRCSA-N 1 2 322.409 0.209 40 0 DCABLO CN(C)C(=O)COC[C@H]1Cn2ccnc2C[N@H+]([C@@H]2CCOC2)C1 ZINC000096066845 395742735 /nfs/dbraw/zinc/74/27/35/395742735.db2.gz OMIBDGUITQHWOH-UONOGXRCSA-N 1 2 322.409 0.209 40 0 DCABLO Cc1cc(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)no1 ZINC000096108032 395744371 /nfs/dbraw/zinc/74/43/71/395744371.db2.gz ZLPRWEKDKKHMPC-DGCLKSJQSA-N 1 2 315.395 0.075 40 0 DCABLO Cc1cc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)no1 ZINC000096108032 395744373 /nfs/dbraw/zinc/74/43/73/395744373.db2.gz ZLPRWEKDKKHMPC-DGCLKSJQSA-N 1 2 315.395 0.075 40 0 DCABLO C[N@H+]1Cc2ccnn2C[C@@H](CNS(=O)(=O)c2ccccc2)C1 ZINC000248081253 395982032 /nfs/dbraw/zinc/98/20/32/395982032.db2.gz AJVRRJSJLDCLST-ZDUSSCGKSA-N 1 2 320.418 0.923 40 0 DCABLO C[N@@H+]1Cc2ccnn2C[C@@H](CNS(=O)(=O)c2ccccc2)C1 ZINC000248081253 395982035 /nfs/dbraw/zinc/98/20/35/395982035.db2.gz AJVRRJSJLDCLST-ZDUSSCGKSA-N 1 2 320.418 0.923 40 0 DCABLO Cc1nccnc1CC[C@H]1COCCN1C(=O)Cn1cc[nH+]c1 ZINC000257203722 396036848 /nfs/dbraw/zinc/03/68/48/396036848.db2.gz ARJAWPMBIRBOQX-AWEZNQCLSA-N 1 2 315.377 0.842 40 0 DCABLO Cc1nccc([C@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n1 ZINC000257214920 396038829 /nfs/dbraw/zinc/03/88/29/396038829.db2.gz CNYXLCCUJOLQLG-CQSZACIVSA-N 1 2 301.350 0.972 40 0 DCABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000257233636 396041118 /nfs/dbraw/zinc/04/11/18/396041118.db2.gz GQBMQLZZVNWTJB-HZPDHXFCSA-N 1 2 317.389 0.036 40 0 DCABLO O=C(CCn1cc[nH+]c1)N1CCOC[C@H](Cc2ccncn2)C1 ZINC000257256974 396044114 /nfs/dbraw/zinc/04/41/14/396044114.db2.gz KNPDZNKLPPDEDK-CQSZACIVSA-N 1 2 315.377 0.781 40 0 DCABLO CO[C@@H]1COC[C@@H]([N@H+](C)CC(=O)NCc2ccccn2)[C@@H]1OC ZINC000585288294 396646996 /nfs/dbraw/zinc/64/69/96/396646996.db2.gz UJXYVEMQNAHWBG-FMKPAKJESA-N 1 2 323.393 0.058 40 0 DCABLO CO[C@@H]1COC[C@@H]([N@@H+](C)CC(=O)NCc2ccccn2)[C@@H]1OC ZINC000585288294 396646998 /nfs/dbraw/zinc/64/69/98/396646998.db2.gz UJXYVEMQNAHWBG-FMKPAKJESA-N 1 2 323.393 0.058 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)CC3CC3)C2)C[N@@H+]1CC1CC1 ZINC000575404589 397313743 /nfs/dbraw/zinc/31/37/43/397313743.db2.gz NVWNGPTXDIQBSS-AWEZNQCLSA-N 1 2 321.421 0.224 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)CC3CC3)C2)C[N@H+]1CC1CC1 ZINC000575404589 397313745 /nfs/dbraw/zinc/31/37/45/397313745.db2.gz NVWNGPTXDIQBSS-AWEZNQCLSA-N 1 2 321.421 0.224 40 0 DCABLO [NH3+][C@@H](c1nnc(CCN2CCOCC2)[nH]1)c1ccc(F)cc1 ZINC000095533293 415564432 /nfs/dbraw/zinc/56/44/32/415564432.db2.gz VXSATISJRGSSNU-CQSZACIVSA-N 1 2 305.357 0.867 40 0 DCABLO Cc1cc(C[N@@H+]2Cc3ncn(C)c3[C@@H](C(=O)N(C)C)C2)n(C)n1 ZINC000306144641 416104941 /nfs/dbraw/zinc/10/49/41/416104941.db2.gz ZKSICQAOSUYMFN-ZDUSSCGKSA-N 1 2 316.409 0.650 40 0 DCABLO Cc1cc(C[N@H+]2Cc3ncn(C)c3[C@@H](C(=O)N(C)C)C2)n(C)n1 ZINC000306144641 416104944 /nfs/dbraw/zinc/10/49/44/416104944.db2.gz ZKSICQAOSUYMFN-ZDUSSCGKSA-N 1 2 316.409 0.650 40 0 DCABLO CNC(=O)[C@H]1CN(C(=O)c2cc3cc(F)ccc3n2C)CC[NH2+]1 ZINC000257218787 416334949 /nfs/dbraw/zinc/33/49/49/416334949.db2.gz DEKOQCHYFZLTMS-GFCCVEGCSA-N 1 2 318.352 0.477 40 0 DCABLO Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cc(=O)[nH]c(=O)[nH]2)[nH+]1 ZINC000257308353 301024188 /nfs/dbraw/zinc/02/41/88/301024188.db2.gz TWKTYAMSZCINFI-VIFPVBQESA-N 1 2 305.294 0.133 40 0 DCABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(N)cc2)[C@H]1CO ZINC000072321552 302987914 /nfs/dbraw/zinc/98/79/14/302987914.db2.gz SEDVVXORQRYNGH-CZUORRHYSA-N 1 2 316.361 0.463 40 0 biogenic,in-vitro DCABLO Cc1cc(N2CC[C@@](O)(CNC(=O)c3cccn3C)C2)nc[nH+]1 ZINC000257243325 333806212 /nfs/dbraw/zinc/80/62/12/333806212.db2.gz IGKCDGFDWIJLBN-MRXNPFEDSA-N 1 2 315.377 0.495 40 0 DCABLO COC(=O)[C@@H]1C[N@H+](CCO)CCN1C(=O)OCc1ccccc1 ZINC000079419860 185170874 /nfs/dbraw/zinc/17/08/74/185170874.db2.gz YJKHXLHMFOJQKO-AWEZNQCLSA-N 1 2 322.361 0.475 40 0 DCABLO COC(=O)[C@@H]1C[N@@H+](CCO)CCN1C(=O)OCc1ccccc1 ZINC000079419860 185170875 /nfs/dbraw/zinc/17/08/75/185170875.db2.gz YJKHXLHMFOJQKO-AWEZNQCLSA-N 1 2 322.361 0.475 40 0 DCABLO Cc1cc(C(=O)N2CCn3c(Cn4cncn4)c[nH+]c3C2)no1 ZINC000306126455 231085768 /nfs/dbraw/zinc/08/57/68/231085768.db2.gz DWJYOQJLMGSUDA-UHFFFAOYSA-N 1 2 313.321 0.475 40 0 DCABLO CCn1nc(C)c(S(=O)(=O)N2CC[NH+](CC)CC2)c1C ZINC000072239112 191083408 /nfs/dbraw/zinc/08/34/08/191083408.db2.gz PDRWLHCRDNEXLU-UHFFFAOYSA-N 1 2 300.428 0.846 40 0 DCABLO CC(=O)N1C[C@@H]2CN(C(=O)C3CCOCC3)CC[N@@H+]2C(C)(C)C1 ZINC000253399256 186306239 /nfs/dbraw/zinc/30/62/39/186306239.db2.gz IQXNITFVNXYKCH-HNNXBMFYSA-N 1 2 323.437 0.567 40 0 biogenic,in-vitro DCABLO CC(=O)N1C[C@@H]2CN(C(=O)C3CCOCC3)CC[N@H+]2C(C)(C)C1 ZINC000253399256 186306240 /nfs/dbraw/zinc/30/62/40/186306240.db2.gz IQXNITFVNXYKCH-HNNXBMFYSA-N 1 2 323.437 0.567 40 0 biogenic,in-vitro DCABLO Cc1nc([C@H]2C[N@H+](C(C)C)CCO2)cc(N2CCNC(=O)C2)n1 ZINC000072387934 191146925 /nfs/dbraw/zinc/14/69/25/191146925.db2.gz BHPPQWWLJWGXBX-CQSZACIVSA-N 1 2 319.409 0.503 40 0 DCABLO Cc1nc([C@H]2C[N@@H+](C(C)C)CCO2)cc(N2CCNC(=O)C2)n1 ZINC000072387934 191146928 /nfs/dbraw/zinc/14/69/28/191146928.db2.gz BHPPQWWLJWGXBX-CQSZACIVSA-N 1 2 319.409 0.503 40 0 DCABLO Cc1nc(N2CCOC[C@@H](Cc3cc(=O)[nH]cn3)C2)cc[nH+]1 ZINC000257276394 203004803 /nfs/dbraw/zinc/00/48/03/203004803.db2.gz NTMVRKNZIPNVLG-LBPRGKRZSA-N 1 2 301.350 0.976 40 0 DCABLO CNC(=O)[C@@H]1C[N@H+](Cc2cc3ccccc3[nH]2)CCN1C(C)=O ZINC000257295383 203021857 /nfs/dbraw/zinc/02/18/57/203021857.db2.gz QYBZJHROQBXKAT-INIZCTEOSA-N 1 2 314.389 0.947 40 0 DCABLO CNC(=O)[C@@H]1C[N@@H+](Cc2cc3ccccc3[nH]2)CCN1C(C)=O ZINC000257295383 203021860 /nfs/dbraw/zinc/02/18/60/203021860.db2.gz QYBZJHROQBXKAT-INIZCTEOSA-N 1 2 314.389 0.947 40 0 DCABLO CNc1nccnc1[C@H]1C[N@@H+](C2CCN(C(C)=O)CC2)CCO1 ZINC000257305381 203029342 /nfs/dbraw/zinc/02/93/42/203029342.db2.gz SPTBXUKOCUXKLT-CQSZACIVSA-N 1 2 319.409 0.903 40 0 DCABLO CNc1nccnc1[C@H]1C[N@H+](C2CCN(C(C)=O)CC2)CCO1 ZINC000257305381 203029345 /nfs/dbraw/zinc/02/93/45/203029345.db2.gz SPTBXUKOCUXKLT-CQSZACIVSA-N 1 2 319.409 0.903 40 0 DCABLO CNc1cncc([C@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)n1 ZINC000257307039 203031407 /nfs/dbraw/zinc/03/14/07/203031407.db2.gz SWYZKGUSLZQWQL-CYBMUJFWSA-N 1 2 305.382 0.514 40 0 DCABLO CNc1cncc([C@H]2CCC[N@H+]2CC(=O)N2CCOCC2)n1 ZINC000257307039 203031415 /nfs/dbraw/zinc/03/14/15/203031415.db2.gz SWYZKGUSLZQWQL-CYBMUJFWSA-N 1 2 305.382 0.514 40 0 DCABLO COc1cccc(F)c1C[N@@H+]1CCN(C(C)=O)C[C@@H](C(N)=O)C1 ZINC000257338163 203060686 /nfs/dbraw/zinc/06/06/86/203060686.db2.gz YWFJUKNDXPVWCZ-LBPRGKRZSA-N 1 2 323.368 0.600 40 0 DCABLO COc1cccc(F)c1C[N@H+]1CCN(C(C)=O)C[C@@H](C(N)=O)C1 ZINC000257338163 203060689 /nfs/dbraw/zinc/06/06/89/203060689.db2.gz YWFJUKNDXPVWCZ-LBPRGKRZSA-N 1 2 323.368 0.600 40 0 DCABLO Cc1c(C[N@@H+]2CCO[C@@H](C(=O)NC3CCCC3)C2)cnn1C ZINC000019747836 182142741 /nfs/dbraw/zinc/14/27/41/182142741.db2.gz JGQDFWGPUSVWCT-OAHLLOKOSA-N 1 2 306.410 0.988 40 0 DCABLO Cc1c(C[N@H+]2CCO[C@@H](C(=O)NC3CCCC3)C2)cnn1C ZINC000019747836 182142744 /nfs/dbraw/zinc/14/27/44/182142744.db2.gz JGQDFWGPUSVWCT-OAHLLOKOSA-N 1 2 306.410 0.988 40 0 DCABLO O=C1C[C@@]2(CCc3ccccc32)C(=O)N1CC[NH+]1CCOCC1 ZINC000031793465 296346072 /nfs/dbraw/zinc/34/60/72/296346072.db2.gz YITBMJIMVSQZOO-GOSISDBHSA-N 1 2 314.385 0.962 40 0 DCABLO COc1ccc(O[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000027773758 395695483 /nfs/dbraw/zinc/69/54/83/395695483.db2.gz MVKAPVMYUKRGQY-ZDUSSCGKSA-N 1 2 308.378 0.911 40 0 DCABLO COc1ncccc1C[N@@H+]1CC[C@H]2[C@H]1CCN2S(C)(=O)=O ZINC000096184490 395747450 /nfs/dbraw/zinc/74/74/50/395747450.db2.gz QPLSFDUFYAZBDL-OLZOCXBDSA-N 1 2 311.407 0.698 40 0 DCABLO COc1ncccc1C[N@H+]1CC[C@H]2[C@H]1CCN2S(C)(=O)=O ZINC000096184490 395747452 /nfs/dbraw/zinc/74/74/52/395747452.db2.gz QPLSFDUFYAZBDL-OLZOCXBDSA-N 1 2 311.407 0.698 40 0 DCABLO O=C(c1ccc[nH]1)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C[C@H]1CCCO1 ZINC000096246480 395751408 /nfs/dbraw/zinc/75/14/08/395751408.db2.gz JUCYJJQSSZUCPQ-YUELXQCFSA-N 1 2 305.378 0.719 40 0 DCABLO O=C(c1ccc[nH]1)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C[C@H]1CCCO1 ZINC000096246480 395751409 /nfs/dbraw/zinc/75/14/09/395751409.db2.gz JUCYJJQSSZUCPQ-YUELXQCFSA-N 1 2 305.378 0.719 40 0 DCABLO O=C(NCC[NH+]1CCOCC1)c1cnc2ccccc2c1O ZINC000053760042 395888502 /nfs/dbraw/zinc/88/85/02/395888502.db2.gz GYGOJCMVYHIMQN-UHFFFAOYSA-N 1 2 301.346 0.590 40 0 DCABLO CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)Cn1cc[nH+]c1 ZINC000257200544 396035938 /nfs/dbraw/zinc/03/59/38/396035938.db2.gz ADSWVTWUXHFMNC-MRXNPFEDSA-N 1 2 315.377 0.378 40 0 DCABLO Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3c[nH]cn3)C2)nc[nH+]1 ZINC000257221043 396039188 /nfs/dbraw/zinc/03/91/88/396039188.db2.gz DNHGGTACYRERKB-HNNXBMFYSA-N 1 2 316.365 0.222 40 0 DCABLO O=C(CCc1cccs1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257220595 396039194 /nfs/dbraw/zinc/03/91/94/396039194.db2.gz DLIGWPSOCAMLDT-ZIAGYGMSSA-N 1 2 310.419 0.585 40 0 DCABLO CCCS(=O)(=O)N(C)C[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257234114 396041225 /nfs/dbraw/zinc/04/12/25/396041225.db2.gz GSEFAXBJURCCAT-AWEZNQCLSA-N 1 2 313.423 0.694 40 0 DCABLO CNc1cc([C@H]2CCCN(C(=O)CCn3cnnn3)C2)cc[nH+]1 ZINC000257227998 396041247 /nfs/dbraw/zinc/04/12/47/396041247.db2.gz FRXQXGDPZJGZRB-ZDUSSCGKSA-N 1 2 315.381 0.906 40 0 DCABLO CC(=O)N1CCC(O)(C[N@@H+]2CCO[C@H](c3cnccn3)C2)CC1 ZINC000257264521 396044975 /nfs/dbraw/zinc/04/49/75/396044975.db2.gz LUUFXVGYLQXBFB-HNNXBMFYSA-N 1 2 320.393 0.223 40 0 DCABLO CC(=O)N1CCC(O)(C[N@H+]2CCO[C@H](c3cnccn3)C2)CC1 ZINC000257264521 396044978 /nfs/dbraw/zinc/04/49/78/396044978.db2.gz LUUFXVGYLQXBFB-HNNXBMFYSA-N 1 2 320.393 0.223 40 0 DCABLO O=c1cc(Cn2cc[nH+]c2)nc2n1CCCN(c1ncccn1)C2 ZINC000096059605 296531034 /nfs/dbraw/zinc/53/10/34/296531034.db2.gz ISRPLFHIXXGTJN-UHFFFAOYSA-N 1 2 323.360 0.688 40 0 DCABLO CO[C@H]1CN(C(=O)C=Cc2c[nH]c[nH+]2)C[C@H]1CC(=O)N(C)C ZINC000585290046 396647525 /nfs/dbraw/zinc/64/75/25/396647525.db2.gz ZKIQGSZTOWEYRM-FVKZJRLBSA-N 1 2 306.366 0.375 40 0 DCABLO Cn1cc(/C=C/C(=O)N[C@@H]2CC[C@@H](n3cc[nH+]c3)[C@@H]2O)cn1 ZINC000585289945 396647592 /nfs/dbraw/zinc/64/75/92/396647592.db2.gz NNXVMWKOQIMAFE-YNSOIIGYSA-N 1 2 301.350 0.511 40 0 DCABLO Cc1ccc(S(=O)(=O)N2Cc3[nH+]cn(C)c3C[C@@H]2CO)cc1 ZINC000585094897 396638155 /nfs/dbraw/zinc/63/81/55/396638155.db2.gz SUBQSCVXLQHHDT-GFCCVEGCSA-N 1 2 321.402 0.836 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@H]3C)C2)C[N@@H+]1CC1CC1 ZINC000575406188 397313284 /nfs/dbraw/zinc/31/32/84/397313284.db2.gz XURVMXONINCFBW-XBFCOCLRSA-N 1 2 321.421 0.080 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@H]3C)C2)C[N@H+]1CC1CC1 ZINC000575406188 397313289 /nfs/dbraw/zinc/31/32/89/397313289.db2.gz XURVMXONINCFBW-XBFCOCLRSA-N 1 2 321.421 0.080 40 0 DCABLO CNC(=O)[C@H]1COC2(CN(C(=O)CC3CC3)C2)C[N@@H+]1CC1CC1 ZINC000575404590 397313682 /nfs/dbraw/zinc/31/36/82/397313682.db2.gz NVWNGPTXDIQBSS-CQSZACIVSA-N 1 2 321.421 0.224 40 0 DCABLO CNC(=O)[C@H]1COC2(CN(C(=O)CC3CC3)C2)C[N@H+]1CC1CC1 ZINC000575404590 397313684 /nfs/dbraw/zinc/31/36/84/397313684.db2.gz NVWNGPTXDIQBSS-CQSZACIVSA-N 1 2 321.421 0.224 40 0 DCABLO Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257290955 416335255 /nfs/dbraw/zinc/33/52/55/416335255.db2.gz QFAOKSLMHBKSOQ-IIAWOOMASA-N 1 2 317.393 0.657 40 0 DCABLO NC(=O)[C@@H]1CN(C(=O)CCCc2c[nH]c3ccccc23)CC[NH2+]1 ZINC000257324706 416335305 /nfs/dbraw/zinc/33/53/05/416335305.db2.gz WPTWCSWNOFALLZ-HNNXBMFYSA-N 1 2 314.389 0.776 40 0 DCABLO NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCN1C(=O)c1ccccn1 ZINC000257309804 295118103 /nfs/dbraw/zinc/11/81/03/295118103.db2.gz UCLKMSKEWFHTMO-INIZCTEOSA-N 1 2 324.384 0.894 40 0 DCABLO NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1C(=O)c1ccccn1 ZINC000257309804 295118105 /nfs/dbraw/zinc/11/81/05/295118105.db2.gz UCLKMSKEWFHTMO-INIZCTEOSA-N 1 2 324.384 0.894 40 0 DCABLO [NH3+]CC(=O)N1CCC(c2ccnc(Nc3ncccn3)n2)CC1 ZINC000257243378 333806203 /nfs/dbraw/zinc/80/62/03/333806203.db2.gz IGQWZZZTQWWTFY-UHFFFAOYSA-N 1 2 313.365 0.675 40 0 DCABLO CC(C)Nc1ncc(C[NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1 ZINC000218760743 545940557 /nfs/dbraw/zinc/94/05/57/545940557.db2.gz MEFQWIAYBFJTPV-GFCCVEGCSA-N 1 2 304.354 0.806 40 0 DCABLO CC(C)Nc1ncc(C[NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000218760743 545940560 /nfs/dbraw/zinc/94/05/60/545940560.db2.gz MEFQWIAYBFJTPV-GFCCVEGCSA-N 1 2 304.354 0.806 40 0 DCABLO Cc1cc(N2CCO[C@@](C)(C(=O)N3CCOCC3)C2)nc[nH+]1 ZINC000072379631 191141815 /nfs/dbraw/zinc/14/18/15/191141815.db2.gz AGQCNYWXZQMZQD-OAHLLOKOSA-N 1 2 306.366 0.239 40 0 DCABLO CNc1cc([C@@H]2CCCN2C(=O)CCn2cnnn2)cc[nH+]1 ZINC000257274063 203001139 /nfs/dbraw/zinc/00/11/39/203001139.db2.gz NJJMMIPQMCAAOX-LBPRGKRZSA-N 1 2 301.354 0.864 40 0 DCABLO OCC[NH+](/C=C/c1nnnn1-c1ccc(Cl)cc1)CCO ZINC000016429770 182044576 /nfs/dbraw/zinc/04/45/76/182044576.db2.gz ACXKAHPPNYBSBU-AATRIKPKSA-N 1 2 309.757 0.573 40 0 DCABLO C[C@@H](CNC(=O)c1cc(-c2ccccn2)n[nH]1)[NH+]1CCOCC1 ZINC000019657070 182134834 /nfs/dbraw/zinc/13/48/34/182134834.db2.gz VMFLGNDHKSUSFI-LBPRGKRZSA-N 1 2 315.377 0.922 40 0 DCABLO CC(=O)N1C[C@@H]2C[N@H+](Cc3cccnc3)CCN2[C@](C)(CO)C1 ZINC000514288329 257215994 /nfs/dbraw/zinc/21/59/94/257215994.db2.gz DBEWCNBWTINYHI-IRXDYDNUSA-N 1 2 318.421 0.181 40 0 biogenic,in-vitro DCABLO CC(=O)N1C[C@@H]2C[N@@H+](Cc3cccnc3)CCN2[C@](C)(CO)C1 ZINC000514288329 257215995 /nfs/dbraw/zinc/21/59/95/257215995.db2.gz DBEWCNBWTINYHI-IRXDYDNUSA-N 1 2 318.421 0.181 40 0 biogenic,in-vitro DCABLO CS(=O)(=O)N[C@@H]1C[N@H+](Cc2ccccn2)[C@@H]2CCCO[C@H]12 ZINC000096185874 395747721 /nfs/dbraw/zinc/74/77/21/395747721.db2.gz PNPADLMMQCXUDV-MGPQQGTHSA-N 1 2 311.407 0.363 40 0 DCABLO CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2ccccn2)[C@@H]2CCCO[C@H]12 ZINC000096185874 395747724 /nfs/dbraw/zinc/74/77/24/395747724.db2.gz PNPADLMMQCXUDV-MGPQQGTHSA-N 1 2 311.407 0.363 40 0 DCABLO O=C(c1ccc[nH]1)N1CCc2nnc(C[NH+]3CCCC3)n2CC1 ZINC000096084958 395743789 /nfs/dbraw/zinc/74/37/89/395743789.db2.gz ARRZTFPFASNLLX-UHFFFAOYSA-N 1 2 314.393 0.901 40 0 DCABLO O=C([C@@H]1CCOC1)N1CCc2onc(Cn3cc[nH+]c3)c2C1 ZINC000096084854 395743950 /nfs/dbraw/zinc/74/39/50/395743950.db2.gz LBCOHLBETBDSNJ-LLVKDONJSA-N 1 2 302.334 0.841 40 0 DCABLO C[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000248029042 395981533 /nfs/dbraw/zinc/98/15/33/395981533.db2.gz NPTSVSYMNJMIAH-JKSUJKDBSA-N 1 2 303.406 0.819 40 0 DCABLO C[N@H+]1C[C@@H]2C[NH+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000248029042 395981536 /nfs/dbraw/zinc/98/15/36/395981536.db2.gz NPTSVSYMNJMIAH-JKSUJKDBSA-N 1 2 303.406 0.819 40 0 DCABLO C[NH+]1C[C@@H]2C[N@H+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000248029042 395981538 /nfs/dbraw/zinc/98/15/38/395981538.db2.gz NPTSVSYMNJMIAH-JKSUJKDBSA-N 1 2 303.406 0.819 40 0 DCABLO C[NH+]1C[C@@H]2C[N@@H+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000248029042 395981540 /nfs/dbraw/zinc/98/15/40/395981540.db2.gz NPTSVSYMNJMIAH-JKSUJKDBSA-N 1 2 303.406 0.819 40 0 DCABLO O=C(N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1)C1(c2ccccc2)CC1 ZINC000257222779 396040430 /nfs/dbraw/zinc/04/04/30/396040430.db2.gz DURJFUDDBJDXDC-HZPDHXFCSA-N 1 2 316.401 0.622 40 0 DCABLO O=C(Cc1ccccc1F)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257243659 396042568 /nfs/dbraw/zinc/04/25/68/396042568.db2.gz IHYWCSZKRSEWPH-HUUCEWRRSA-N 1 2 308.353 0.272 40 0 DCABLO Cn1c(C(=O)N2CC[NH2+][C@@H](C(N)=O)C2)cc2cc(F)ccc21 ZINC000257250638 396043299 /nfs/dbraw/zinc/04/32/99/396043299.db2.gz JNJXPXJJPAVYLA-LLVKDONJSA-N 1 2 304.325 0.217 40 0 DCABLO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ncc[nH]2)[C@@H]1O)c1cccs1 ZINC000077264248 396216314 /nfs/dbraw/zinc/21/63/14/396216314.db2.gz PDMZEJHPOWGWHD-BREBYQMCSA-N 1 2 322.390 0.119 40 0 biogenic,in-vitro DCABLO COC[C@]1(CC(=O)N(C)C)CN(Cc2[nH+]ccn2C)CCO1 ZINC000585278138 396644827 /nfs/dbraw/zinc/64/48/27/396644827.db2.gz ZXIGNYZAHAFJKZ-HNNXBMFYSA-N 1 2 310.398 0.116 40 0 DCABLO CO[C@@H]1COC[C@@H]([N@H+](C)CC(=O)N2CCc3ccccc32)[C@@H]1O ZINC000585288312 396647765 /nfs/dbraw/zinc/64/77/65/396647765.db2.gz UWDKPAPVHSFNGZ-INMHGKMJSA-N 1 2 320.389 0.282 40 0 DCABLO CO[C@@H]1COC[C@@H]([N@@H+](C)CC(=O)N2CCc3ccccc32)[C@@H]1O ZINC000585288312 396647767 /nfs/dbraw/zinc/64/77/67/396647767.db2.gz UWDKPAPVHSFNGZ-INMHGKMJSA-N 1 2 320.389 0.282 40 0 DCABLO C[C@@H]1CCCCN1C(=O)CN1CC[NH+](CCn2cncn2)CC1 ZINC000328853365 159034914 /nfs/dbraw/zinc/03/49/14/159034914.db2.gz JEMGTHZIOSVCCC-OAHLLOKOSA-N 1 2 320.441 0.297 40 0 DCABLO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(CCn2cncn2)CC1 ZINC000328853365 159034916 /nfs/dbraw/zinc/03/49/16/159034916.db2.gz JEMGTHZIOSVCCC-OAHLLOKOSA-N 1 2 320.441 0.297 40 0 DCABLO CS(=O)(=O)NCC[NH+]1CCN(c2cccc(F)c2F)CC1 ZINC000265218255 416340833 /nfs/dbraw/zinc/34/08/33/416340833.db2.gz NSAOTSXEKDRYKA-UHFFFAOYSA-N 1 2 319.377 0.636 40 0 DCABLO COC[C@@H]1CN(c2cc(C)[nH+]cn2)CCN(S(C)(=O)=O)C1 ZINC000072354498 191129347 /nfs/dbraw/zinc/12/93/47/191129347.db2.gz UZXGYTBELPHORQ-GFCCVEGCSA-N 1 2 314.411 0.129 40 0 DCABLO C[C@@]1(C(=O)N2CCOCC2)C[N@H+](Cc2cccnc2)CCO1 ZINC000072379449 191141243 /nfs/dbraw/zinc/14/12/43/191141243.db2.gz AGDVRBSZJKMIPN-INIZCTEOSA-N 1 2 305.378 0.531 40 0 DCABLO C[C@@]1(C(=O)N2CCOCC2)C[N@@H+](Cc2cccnc2)CCO1 ZINC000072379449 191141244 /nfs/dbraw/zinc/14/12/44/191141244.db2.gz AGDVRBSZJKMIPN-INIZCTEOSA-N 1 2 305.378 0.531 40 0 DCABLO Cc1nccc(C[N@@H+]2CCO[C@@](C)(C(=O)N3CCOCC3)C2)n1 ZINC000072379741 191142856 /nfs/dbraw/zinc/14/28/56/191142856.db2.gz FOGOMEBPXAPXLM-MRXNPFEDSA-N 1 2 320.393 0.235 40 0 DCABLO Cc1nccc(C[N@H+]2CCO[C@@](C)(C(=O)N3CCOCC3)C2)n1 ZINC000072379741 191142858 /nfs/dbraw/zinc/14/28/58/191142858.db2.gz FOGOMEBPXAPXLM-MRXNPFEDSA-N 1 2 320.393 0.235 40 0 DCABLO O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)[NH2+]C[C@@H](O)COc1ccccc1 ZINC000006622735 181361277 /nfs/dbraw/zinc/36/12/77/181361277.db2.gz LLNFAFYDXKAKCD-TZMCWYRMSA-N 1 2 305.334 0.435 40 0 DCABLO O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)[NH2+]C[C@@H](O)COc1ccccc1 ZINC000006622735 181361279 /nfs/dbraw/zinc/36/12/79/181361279.db2.gz LLNFAFYDXKAKCD-TZMCWYRMSA-N 1 2 305.334 0.435 40 0 DCABLO O=C([O-])[C@H](Cc1c[nH+]c[nH]1)[NH2+]C[C@H](O)COc1ccccc1 ZINC000006622737 181361528 /nfs/dbraw/zinc/36/15/28/181361528.db2.gz LLNFAFYDXKAKCD-JSGCOSHPSA-N 1 2 305.334 0.435 40 0 DCABLO O=C([O-])[C@H](Cc1c[nH]c[nH+]1)[NH2+]C[C@H](O)COc1ccccc1 ZINC000006622737 181361529 /nfs/dbraw/zinc/36/15/29/181361529.db2.gz LLNFAFYDXKAKCD-JSGCOSHPSA-N 1 2 305.334 0.435 40 0 DCABLO CCS(=O)(=O)N(C)C[C@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257294875 203019695 /nfs/dbraw/zinc/01/96/95/203019695.db2.gz QWBHHDPSALMIKN-CQSZACIVSA-N 1 2 313.423 0.694 40 0 DCABLO Cc1[nH]ncc1C[N@@H+]1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1 ZINC000257312100 203036509 /nfs/dbraw/zinc/03/65/09/203036509.db2.gz UMNPTFXJZJKGRL-STQMWFEESA-N 1 2 319.365 0.178 40 0 DCABLO Cc1[nH]ncc1C[N@H+]1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1 ZINC000257312100 203036513 /nfs/dbraw/zinc/03/65/13/203036513.db2.gz UMNPTFXJZJKGRL-STQMWFEESA-N 1 2 319.365 0.178 40 0 DCABLO CNc1cc([C@@H]2CCCN2C(=O)CN2C(=O)CNC2=O)cc[nH+]1 ZINC000257319217 203043010 /nfs/dbraw/zinc/04/30/10/203043010.db2.gz VRICLYVIAPIOEJ-NSHDSACASA-N 1 2 317.349 0.339 40 0 DCABLO CN1C(=O)CO[C@H]2CCN(C(=O)CCn3cc[nH+]c3)CC[C@@H]21 ZINC000257337015 203058340 /nfs/dbraw/zinc/05/83/40/203058340.db2.gz YQZIGJPHUFPQCM-STQMWFEESA-N 1 2 306.366 0.121 40 0 DCABLO COc1ccc(C)cc1S(=O)(=O)NCCCn1cc[nH+]c1 ZINC000101370760 193812008 /nfs/dbraw/zinc/81/20/08/193812008.db2.gz OGFXOXARUGDRJY-UHFFFAOYSA-O 1 2 310.399 0.988 40 0 DCABLO CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccccc2F)CC[N@@H+]1C ZINC000257271218 257233387 /nfs/dbraw/zinc/23/33/87/257233387.db2.gz MXJHVZCFTQXZJE-AWEZNQCLSA-N 1 2 307.369 0.599 40 0 DCABLO CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccccc2F)CC[N@H+]1C ZINC000257271218 257233388 /nfs/dbraw/zinc/23/33/88/257233388.db2.gz MXJHVZCFTQXZJE-AWEZNQCLSA-N 1 2 307.369 0.599 40 0 DCABLO Cc1cc2nc(=O)c(C(=O)NC(N)=O)nc2c2[nH]s[nH+]c21 ZINC000003014557 395682184 /nfs/dbraw/zinc/68/21/84/395682184.db2.gz FMGGCIKOSIFVJU-UHFFFAOYSA-N 1 2 304.291 0.457 40 0 DCABLO Cn1cc[nH+]c1CN1CCc2n[nH]c(C(=O)N3CC=CC3)c2C1 ZINC000096187394 395747975 /nfs/dbraw/zinc/74/79/75/395747975.db2.gz PEWUMCZXFJSSKV-UHFFFAOYSA-N 1 2 312.377 0.714 40 0 DCABLO CCCS(=O)(=O)N1CCc2[nH+]cc(Cn3cccn3)n2CC1 ZINC000096196975 395748390 /nfs/dbraw/zinc/74/83/90/395748390.db2.gz MYADXJPBSRAMJT-UHFFFAOYSA-N 1 2 323.422 0.726 40 0 DCABLO CC(=O)NCC(=O)N1CC2(C1)CC[N@H+](Cc1csc(C)n1)C2 ZINC000096070828 395742537 /nfs/dbraw/zinc/74/25/37/395742537.db2.gz SAUOCWFENNXPJO-UHFFFAOYSA-N 1 2 322.434 0.622 40 0 DCABLO CC(=O)NCC(=O)N1CC2(C1)CC[N@@H+](Cc1csc(C)n1)C2 ZINC000096070828 395742539 /nfs/dbraw/zinc/74/25/39/395742539.db2.gz SAUOCWFENNXPJO-UHFFFAOYSA-N 1 2 322.434 0.622 40 0 DCABLO COCCN1CCCn2c(=O)cc(Cn3cc[nH+]c3)nc2C1 ZINC000096068114 395742567 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biogenic,in-vitro DCABLO CC[N@H+]1C[C@@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC000096251951 415574919 /nfs/dbraw/zinc/57/49/19/415574919.db2.gz XVASTKOTNBKMJH-QWHCGFSZSA-N 1 2 322.434 0.793 40 0 DCABLO CC[N@@H+]1C[C@@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC000096251951 415574911 /nfs/dbraw/zinc/57/49/11/415574911.db2.gz XVASTKOTNBKMJH-QWHCGFSZSA-N 1 2 322.434 0.793 40 0 DCABLO Cc1cc(C[N@@H+]2Cc3ncn(C)c3[C@H](C(=O)N(C)C)C2)n(C)n1 ZINC000306144640 416104440 /nfs/dbraw/zinc/10/44/40/416104440.db2.gz ZKSICQAOSUYMFN-CYBMUJFWSA-N 1 2 316.409 0.650 40 0 DCABLO Cc1cc(C[N@H+]2Cc3ncn(C)c3[C@H](C(=O)N(C)C)C2)n(C)n1 ZINC000306144640 416104445 /nfs/dbraw/zinc/10/44/45/416104445.db2.gz ZKSICQAOSUYMFN-CYBMUJFWSA-N 1 2 316.409 0.650 40 0 DCABLO CC(=O)N1CC[C@H]2CC(=O)N(CC[NH+]3CCOCC3)CC[C@H]2C1 ZINC000015672910 278057445 /nfs/dbraw/zinc/05/74/45/278057445.db2.gz WZUNAIDLPQRENL-HOTGVXAUSA-N 1 2 323.437 0.426 40 0 biogenic,in-vitro DCABLO 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40 0 DCABLO S=C(NCC[NH+]1CCOCC1)NN=c1[nH]c2ccccc2[nH]1 ZINC000025285296 415162267 /nfs/dbraw/zinc/16/22/67/415162267.db2.gz KGZYJWVDSVJCJM-UHFFFAOYSA-N 1 2 320.422 0.686 40 0 DCABLO CCOC[C@@H]1Cc2c([nH+]cn2C)CN1C(=O)c1ccnn1C ZINC000585094588 416519124 /nfs/dbraw/zinc/51/91/24/416519124.db2.gz CRLLLGQWPGSNQI-NSHDSACASA-N 1 2 303.366 0.757 40 0 DCABLO CNC(=O)[C@H]1C[N@H+](Cc2cc3ccccc3[nH]2)CCN1C(C)=O ZINC000257295384 277014069 /nfs/dbraw/zinc/01/40/69/277014069.db2.gz QYBZJHROQBXKAT-MRXNPFEDSA-N 1 2 314.389 0.947 40 0 DCABLO CNC(=O)[C@H]1C[N@@H+](Cc2cc3ccccc3[nH]2)CCN1C(C)=O ZINC000257295384 277014070 /nfs/dbraw/zinc/01/40/70/277014070.db2.gz QYBZJHROQBXKAT-MRXNPFEDSA-N 1 2 314.389 0.947 40 0 DCABLO COCC(=O)N1Cc2[nH+]ccn2C[C@@H](CN2CCCC2=O)C1 ZINC000096188471 277479895 /nfs/dbraw/zinc/47/98/95/277479895.db2.gz OTPOYNXKZIKOJE-LBPRGKRZSA-N 1 2 306.366 0.110 40 0 DCABLO Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=[NH+][C@@H]2c1ccco1 ZINC000104279841 301067379 /nfs/dbraw/zinc/06/73/79/301067379.db2.gz 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ZINC000257310538 203035170 /nfs/dbraw/zinc/03/51/70/203035170.db2.gz UFMPGXWZINLPTK-GFCCVEGCSA-N 1 2 313.361 0.906 40 0 DCABLO CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)c2cnccn2)C1 ZINC000096187797 395747888 /nfs/dbraw/zinc/74/78/88/395747888.db2.gz DNUQPNOVYLTXOG-LBPRGKRZSA-N 1 2 301.350 0.982 40 0 DCABLO Cn1cncc1C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C[C@H]1CCCO1 ZINC000096081722 395743795 /nfs/dbraw/zinc/74/37/95/395743795.db2.gz BLGGKGCASKYRCR-YUELXQCFSA-N 1 2 320.393 0.124 40 0 DCABLO Cn1cncc1C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C[C@H]1CCCO1 ZINC000096081722 395743796 /nfs/dbraw/zinc/74/37/96/395743796.db2.gz BLGGKGCASKYRCR-YUELXQCFSA-N 1 2 320.393 0.124 40 0 DCABLO CS(=O)(=O)NC[C@]12COC[C@H]1C[N@H+](Cc1nccs1)C2 ZINC000096108317 395744776 /nfs/dbraw/zinc/74/47/76/395744776.db2.gz NKRRMCVQPPOKAN-PWSUYJOCSA-N 1 2 317.436 0.141 40 0 DCABLO CS(=O)(=O)NC[C@]12COC[C@H]1C[N@@H+](Cc1nccs1)C2 ZINC000096108317 395744777 /nfs/dbraw/zinc/74/47/77/395744777.db2.gz NKRRMCVQPPOKAN-PWSUYJOCSA-N 1 2 317.436 0.141 40 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/nfs/dbraw/zinc/04/01/05/396040105.db2.gz DPVBMLGAHKLVQA-ZDUSSCGKSA-N 1 2 315.377 0.042 40 0 DCABLO Cc1noc(C)c1CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257245892 396042923 /nfs/dbraw/zinc/04/29/23/396042923.db2.gz IRNOWZQLHFZEDQ-HUUCEWRRSA-N 1 2 323.393 0.128 40 0 DCABLO COCC(=O)N1Cc2c[nH+]cn2[C@@H](C(=O)NCc2ccco2)C1 ZINC000585096019 396638096 /nfs/dbraw/zinc/63/80/96/396638096.db2.gz KTSJROSRVOQKBP-CYBMUJFWSA-N 1 2 318.333 0.322 40 0 DCABLO CN(C[C@]1(O)CCCN(c2cccc[nH+]2)C1)C(=O)c1cc[nH]n1 ZINC000257218927 416335182 /nfs/dbraw/zinc/33/51/82/416335182.db2.gz DEVXBRTZEQLMIH-MRXNPFEDSA-N 1 2 315.377 0.908 40 0 DCABLO CN(C[C@]1(O)CCCN(c2cccc[nH+]2)C1)C(=O)c1ccn[nH]1 ZINC000257218927 416335183 /nfs/dbraw/zinc/33/51/83/416335183.db2.gz DEVXBRTZEQLMIH-MRXNPFEDSA-N 1 2 315.377 0.908 40 0 DCABLO CN(C(=O)CN1CCOCC1)[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000257309564 203033468 /nfs/dbraw/zinc/03/34/68/203033468.db2.gz UBKXGQVPLVMDCG-HNNXBMFYSA-N 1 2 318.421 0.841 40 0 DCABLO C[N@@H+]1CCN(C(=O)c2[nH]nc3ccccc32)C[C@@H](C(N)=O)C1 ZINC000257341570 203063144 /nfs/dbraw/zinc/06/31/44/203063144.db2.gz ZKXPXQREKRIMNL-JTQLQIEISA-N 1 2 301.350 0.052 40 0 DCABLO C[N@H+]1CCN(C(=O)c2[nH]nc3ccccc32)C[C@@H](C(N)=O)C1 ZINC000257341570 203063148 /nfs/dbraw/zinc/06/31/48/203063148.db2.gz ZKXPXQREKRIMNL-JTQLQIEISA-N 1 2 301.350 0.052 40 0 DCABLO CN(C)C1=N[C@](NCc2ccccc2)(N(C)C)OC(N(C)C)=[NH+]1 ZINC000019319143 182115112 /nfs/dbraw/zinc/11/51/12/182115112.db2.gz IBDKETAUYNAJSL-MRXNPFEDSA-N 1 2 318.425 0.815 40 0 DCABLO COCC(=O)N[C@H]1C[C@@H](c2nc(-c3ccncc3)no2)[N@H+](C)C1 ZINC000020464189 182220699 /nfs/dbraw/zinc/22/06/99/182220699.db2.gz XHJKHUYCUOOSJL-RYUDHWBXSA-N 1 2 317.349 0.639 40 0 biogenic,in-vitro DCABLO COCC(=O)N[C@H]1C[C@@H](c2nc(-c3ccncc3)no2)[N@@H+](C)C1 ZINC000020464189 182220700 /nfs/dbraw/zinc/22/07/00/182220700.db2.gz XHJKHUYCUOOSJL-RYUDHWBXSA-N 1 2 317.349 0.639 40 0 biogenic,in-vitro DCABLO COCC(=O)N1CCc2ncc(CNc3cccc[nH+]3)n2CC1 ZINC000096197126 395748470 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CCN(CC)S(=O)(=O)N1CCOC[C@@H]1c1[nH]cc(C)[nH+]1 ZINC000257204934 396036871 /nfs/dbraw/zinc/03/68/71/396036871.db2.gz AWYINDNNUMJWIY-LLVKDONJSA-N 1 2 302.400 0.678 40 0 DCABLO Cc1[nH+]c2ccccn2c1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000257212749 396038330 /nfs/dbraw/zinc/03/83/30/396038330.db2.gz CETBXIIZJCYORT-LBPRGKRZSA-N 1 2 321.402 0.831 40 0 DCABLO CN1CC[NH+]([C@@H]2CN(C(=O)CCc3cccs3)C[C@H]2O)CC1 ZINC000257216445 396039216 /nfs/dbraw/zinc/03/92/16/396039216.db2.gz CUNURJUIVUUZDS-HUUCEWRRSA-N 1 2 323.462 0.500 40 0 DCABLO CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000585289979 396647469 /nfs/dbraw/zinc/64/74/69/396647469.db2.gz YOGKVFCJWXZAAK-NSDHSQQOSA-N 1 2 320.393 0.955 40 0 DCABLO CCS(=O)(=O)NC[C@H]1CCn2nccc2C[N@@H+]1C1CCC1 ZINC000585098172 396639475 /nfs/dbraw/zinc/63/94/75/396639475.db2.gz VOUKGMHHSFNFCH-CYBMUJFWSA-N 1 2 312.439 0.949 40 0 DCABLO CCS(=O)(=O)NC[C@H]1CCn2nccc2C[N@H+]1C1CCC1 ZINC000585098172 396639479 /nfs/dbraw/zinc/63/94/79/396639479.db2.gz 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395742086 /nfs/dbraw/zinc/74/20/86/395742086.db2.gz MRXCCWOJOVHWAE-UHFFFAOYSA-N 1 2 311.407 0.842 40 0 DCABLO Cn1cc[nH+]c1CN1CCCn2c(Cn3cnnc3)nnc2C1 ZINC000096259676 395752445 /nfs/dbraw/zinc/75/24/45/395752445.db2.gz QTQCYTWMBOFMBJ-UHFFFAOYSA-N 1 2 313.369 0.057 40 0 DCABLO Cc1noc(C)c1C[N@@H+]1CCCn2nnc(COCCO)c2C1 ZINC000096256069 395751980 /nfs/dbraw/zinc/75/19/80/395751980.db2.gz ZNGGKAJWLYUQNK-UHFFFAOYSA-N 1 2 321.381 0.798 40 0 DCABLO Cc1noc(C)c1C[N@H+]1CCCn2nnc(COCCO)c2C1 ZINC000096256069 395751982 /nfs/dbraw/zinc/75/19/82/395751982.db2.gz ZNGGKAJWLYUQNK-UHFFFAOYSA-N 1 2 321.381 0.798 40 0 DCABLO CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CC[N@@H+]1C ZINC000257219683 396038817 /nfs/dbraw/zinc/03/88/17/396038817.db2.gz DHRGBPJRLTZSPM-AWEZNQCLSA-N 1 2 307.369 0.599 40 0 DCABLO CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CC[N@H+]1C ZINC000257219683 396038821 /nfs/dbraw/zinc/03/88/21/396038821.db2.gz DHRGBPJRLTZSPM-AWEZNQCLSA-N 1 2 307.369 0.599 40 0 DCABLO Cc1cncc(C[N@@H+]2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)c1 ZINC000257253347 396044479 /nfs/dbraw/zinc/04/44/79/396044479.db2.gz JYNLTHHIYFMUAB-ZIAGYGMSSA-N 1 2 301.350 0.088 40 0 DCABLO Cc1cncc(C[N@H+]2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)c1 ZINC000257253347 396044484 /nfs/dbraw/zinc/04/44/84/396044484.db2.gz JYNLTHHIYFMUAB-ZIAGYGMSSA-N 1 2 301.350 0.088 40 0 DCABLO C[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)CC1 ZINC000257263690 396045486 /nfs/dbraw/zinc/04/54/86/396045486.db2.gz LRAVUAOJGZOKEK-HZPDHXFCSA-N 1 2 320.389 0.903 40 0 DCABLO C[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)CC1 ZINC000257263690 396045491 /nfs/dbraw/zinc/04/54/91/396045491.db2.gz LRAVUAOJGZOKEK-HZPDHXFCSA-N 1 2 320.389 0.903 40 0 DCABLO CCOC[C@@H]1Cc2c([nH+]cn2C)CN1C(=O)c1ccn(C)n1 ZINC000585094922 396638508 /nfs/dbraw/zinc/63/85/08/396638508.db2.gz UMHVYFMZPFCOQF-NSHDSACASA-N 1 2 303.366 0.757 40 0 DCABLO CNC(=O)[C@H]1COC2(CN(Cc3ccoc3)C2)C[N@@H+]1CC1CC1 ZINC000585109364 396639939 /nfs/dbraw/zinc/63/99/39/396639939.db2.gz LZKDTDCQRWKHCI-OAHLLOKOSA-N 1 2 319.405 0.691 40 0 DCABLO CNC(=O)[C@H]1COC2(CN(Cc3ccoc3)C2)C[N@H+]1CC1CC1 ZINC000585109364 396639940 /nfs/dbraw/zinc/63/99/40/396639940.db2.gz LZKDTDCQRWKHCI-OAHLLOKOSA-N 1 2 319.405 0.691 40 0 DCABLO O=CN1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000022913718 415160142 /nfs/dbraw/zinc/16/01/42/415160142.db2.gz RGXFPSLKVXPPAR-UHFFFAOYSA-N 1 2 317.389 0.433 40 0 DCABLO Cc1c[nH]c([C@@H]2COCCN2C(=O)c2c[nH]c(=O)[nH]c2=O)[nH+]1 ZINC000257227176 416334925 /nfs/dbraw/zinc/33/49/25/416334925.db2.gz FOAFLGZLCXESNI-VIFPVBQESA-N 1 2 305.294 0.133 40 0 DCABLO O=S1(=O)C[C@H]([N@H+](CCO)Cc2cccc(Cl)c2)[C@H](O)C1 ZINC000575420409 417535349 /nfs/dbraw/zinc/53/53/49/417535349.db2.gz HOCBJCUXXVHMIV-QWHCGFSZSA-N 1 2 319.810 0.292 40 0 DCABLO O=S1(=O)C[C@H]([N@@H+](CCO)Cc2cccc(Cl)c2)[C@H](O)C1 ZINC000575420409 417535353 /nfs/dbraw/zinc/53/53/53/417535353.db2.gz HOCBJCUXXVHMIV-QWHCGFSZSA-N 1 2 319.810 0.292 40 0 DCABLO Cc1nc(NCCN2CCCC2=O)cc([C@@H]2C[N@H+](C)CCO2)n1 ZINC000072387075 191145395 /nfs/dbraw/zinc/14/53/95/191145395.db2.gz GDQTWWUIEAKSOO-AWEZNQCLSA-N 1 2 319.409 0.822 40 0 DCABLO Cc1nc(NCCN2CCCC2=O)cc([C@@H]2C[N@@H+](C)CCO2)n1 ZINC000072387075 191145397 /nfs/dbraw/zinc/14/53/97/191145397.db2.gz GDQTWWUIEAKSOO-AWEZNQCLSA-N 1 2 319.409 0.822 40 0 DCABLO COc1ccc([C@@H]2CN(S(=O)(=O)N(C)C)CC[N@@H+]2C)cc1 ZINC000257306876 203032174 /nfs/dbraw/zinc/03/21/74/203032174.db2.gz SWJIKBGLCGRSHJ-AWEZNQCLSA-N 1 2 313.423 0.790 40 0 DCABLO COc1ccc([C@@H]2CN(S(=O)(=O)N(C)C)CC[N@H+]2C)cc1 ZINC000257306876 203032176 /nfs/dbraw/zinc/03/21/76/203032176.db2.gz SWJIKBGLCGRSHJ-AWEZNQCLSA-N 1 2 313.423 0.790 40 0 DCABLO Cn1nccc1CCC(=O)N[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257332923 203054554 /nfs/dbraw/zinc/05/45/54/203054554.db2.gz XZIYLLZYPSWLGE-UMVBOHGHSA-N 1 2 303.366 0.430 40 0 DCABLO C[N@@H+]1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(-c2ccncc2)no1 ZINC000030879523 395704764 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DCABLO CNc1nccnc1[C@H]1CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000257237162 396041855 /nfs/dbraw/zinc/04/18/55/396041855.db2.gz HFKFNIWOTWVBQV-LLVKDONJSA-N 1 2 302.338 0.315 40 0 DCABLO COC[C@@]1(CC(=O)N(C)C)C[N@H+](Cc2c[nH]nc2C)CCO1 ZINC000585275658 396643113 /nfs/dbraw/zinc/64/31/13/396643113.db2.gz HRJAIOHUZVYJJF-OAHLLOKOSA-N 1 2 310.398 0.414 40 0 DCABLO COC[C@@]1(CC(=O)N(C)C)C[N@@H+](Cc2c[nH]nc2C)CCO1 ZINC000585275658 396643115 /nfs/dbraw/zinc/64/31/15/396643115.db2.gz HRJAIOHUZVYJJF-OAHLLOKOSA-N 1 2 310.398 0.414 40 0 DCABLO CCOC[C@H]1Cc2c([nH+]cn2C)CN1C(=O)Cc1ccn(C)n1 ZINC000585094899 396638346 /nfs/dbraw/zinc/63/83/46/396638346.db2.gz SUSWYUCRBAVIHO-CYBMUJFWSA-N 1 2 317.393 0.686 40 0 DCABLO O=C(C1CC(F)C1)N1C[C@H]([NH+]2CCOCC2)[C@@H]2OCCC[C@@H]21 ZINC000585108478 396640081 /nfs/dbraw/zinc/64/00/81/396640081.db2.gz SZGXRFHRMAJFFY-QXRZNBQRSA-N 1 2 312.385 0.825 40 0 DCABLO C[N@@H+]1C[C@H]2C[NH+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000096184900 415576831 /nfs/dbraw/zinc/57/68/31/415576831.db2.gz NPTSVSYMNJMIAH-HOTGVXAUSA-N 1 2 303.406 0.819 40 0 DCABLO C[N@H+]1C[C@H]2C[NH+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000096184900 415576835 /nfs/dbraw/zinc/57/68/35/415576835.db2.gz NPTSVSYMNJMIAH-HOTGVXAUSA-N 1 2 303.406 0.819 40 0 DCABLO C[NH+]1C[C@H]2C[N@H+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000096184900 415576839 /nfs/dbraw/zinc/57/68/39/415576839.db2.gz NPTSVSYMNJMIAH-HOTGVXAUSA-N 1 2 303.406 0.819 40 0 DCABLO C[NH+]1C[C@H]2C[N@@H+](Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000096184900 415576843 /nfs/dbraw/zinc/57/68/43/415576843.db2.gz NPTSVSYMNJMIAH-HOTGVXAUSA-N 1 2 303.406 0.819 40 0 DCABLO COCC[NH+]1CCN(C(=O)c2cc(C)nc3ccnn32)CC1 ZINC000257283939 416335033 /nfs/dbraw/zinc/33/50/33/416335033.db2.gz PAODUSMBHZSKLH-UHFFFAOYSA-N 1 2 303.366 0.442 40 0 DCABLO O=C(N[C@@H]1C[N@@H+](Cc2ccccn2)C[C@H]1O)c1cscn1 ZINC000257227467 416335121 /nfs/dbraw/zinc/33/51/21/416335121.db2.gz FPKVHECBNNNDOF-DGCLKSJQSA-N 1 2 304.375 0.513 40 0 DCABLO O=C(N[C@@H]1C[N@H+](Cc2ccccn2)C[C@H]1O)c1cscn1 ZINC000257227467 416335122 /nfs/dbraw/zinc/33/51/22/416335122.db2.gz FPKVHECBNNNDOF-DGCLKSJQSA-N 1 2 304.375 0.513 40 0 DCABLO CC(=O)N1CC[N@H+](Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1 ZINC000096036036 278042059 /nfs/dbraw/zinc/04/20/59/278042059.db2.gz PVYVDCVVRWSWRT-OAHLLOKOSA-N 1 2 322.434 0.656 40 0 DCABLO CC(=O)N1CC[N@@H+](Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1 ZINC000096036036 278042062 /nfs/dbraw/zinc/04/20/62/278042062.db2.gz PVYVDCVVRWSWRT-OAHLLOKOSA-N 1 2 322.434 0.656 40 0 DCABLO OC[C@@H]1COCC[N@@H+]1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000016429064 333204062 /nfs/dbraw/zinc/20/40/62/333204062.db2.gz BSHYBLOBBYFJDO-CHWSQXEVSA-N 1 2 301.770 0.773 40 0 DCABLO OC[C@@H]1COCC[N@H+]1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000016429064 333204063 /nfs/dbraw/zinc/20/40/63/333204063.db2.gz BSHYBLOBBYFJDO-CHWSQXEVSA-N 1 2 301.770 0.773 40 0 DCABLO CC(C)NC(=O)[C@H]1C[N@H+](Cc2cnn(C)c2)Cc2ncn(C)c21 ZINC000306123393 527717219 /nfs/dbraw/zinc/71/72/19/527717219.db2.gz ALYWXEWIZZHSCO-ZDUSSCGKSA-N 1 2 316.409 0.778 40 0 DCABLO CC(C)NC(=O)[C@H]1C[N@@H+](Cc2cnn(C)c2)Cc2ncn(C)c21 ZINC000306123393 527717225 /nfs/dbraw/zinc/71/72/25/527717225.db2.gz ALYWXEWIZZHSCO-ZDUSSCGKSA-N 1 2 316.409 0.778 40 0 DCABLO Cn1cnc(S(=O)(=O)N2CCC(c3c[nH+]cn3C)CC2)c1 ZINC000072364467 191133152 /nfs/dbraw/zinc/13/31/52/191133152.db2.gz ZXRNXFAVPHYCNQ-UHFFFAOYSA-N 1 2 309.395 0.722 40 0 DCABLO COc1cccc([C@@H]([NH3+])c2nnc(CCN3CCOCC3)[nH]2)c1 ZINC000095533559 257137065 /nfs/dbraw/zinc/13/70/65/257137065.db2.gz LIRGXZHBHXCATL-OAHLLOKOSA-N 1 2 317.393 0.736 40 0 DCABLO CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514289181 257216232 /nfs/dbraw/zinc/21/62/32/257216232.db2.gz JAJUIJSWGBBBDE-LSDHHAIUSA-N 1 2 309.454 0.630 40 0 biogenic,in-vitro DCABLO CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289181 257216233 /nfs/dbraw/zinc/21/62/33/257216233.db2.gz JAJUIJSWGBBBDE-LSDHHAIUSA-N 1 2 309.454 0.630 40 0 biogenic,in-vitro DCABLO Cc1cccc2c(O)c(C(=O)NCC[NH+]3CCOCC3)cnc12 ZINC000035288828 395720507 /nfs/dbraw/zinc/72/05/07/395720507.db2.gz SKULHUMDFKPKFO-UHFFFAOYSA-N 1 2 315.373 0.899 40 0 DCABLO O=C(NCCCn1cc[nH+]c1)c1cnc2sccn2c1=O ZINC000028223126 395695871 /nfs/dbraw/zinc/69/58/71/395695871.db2.gz YFGAFPQWPUFHEJ-UHFFFAOYSA-N 1 2 303.347 0.773 40 0 DCABLO CCCS(=O)(=O)N1Cc2[nH+]ccn2C[C@@H](Cn2cncn2)C1 ZINC000096188663 395747626 /nfs/dbraw/zinc/74/76/26/395747626.db2.gz ZSUHTFOGVWKTHM-LBPRGKRZSA-N 1 2 324.410 0.346 40 0 DCABLO Cn1ccnc1C[N@@H+]1C[C@H](N2CCCC2=O)[C@@H]2OCCC[C@@H]21 ZINC000096185786 395747706 /nfs/dbraw/zinc/74/77/06/395747706.db2.gz IUEJVMWSTXQHAQ-HEHGZKQESA-N 1 2 304.394 0.774 40 0 DCABLO Cn1ccnc1C[N@H+]1C[C@H](N2CCCC2=O)[C@@H]2OCCC[C@@H]21 ZINC000096185786 395747709 /nfs/dbraw/zinc/74/77/09/395747709.db2.gz IUEJVMWSTXQHAQ-HEHGZKQESA-N 1 2 304.394 0.774 40 0 DCABLO Cn1cc[nH+]c1CN1C[C@H](N2CCCC2=O)[C@@H]2OCCC[C@@H]21 ZINC000096185786 395747710 /nfs/dbraw/zinc/74/77/10/395747710.db2.gz IUEJVMWSTXQHAQ-HEHGZKQESA-N 1 2 304.394 0.774 40 0 DCABLO O=C([C@@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2nccs2)O1)N1CCOCC1 ZINC000096186571 395748102 /nfs/dbraw/zinc/74/81/02/395748102.db2.gz DUQKHAPVXHXTJJ-AVGNSLFASA-N 1 2 323.418 0.734 40 0 DCABLO O=C([C@@H]1C[C@H]2[C@H](CC[N@H+]2Cc2nccs2)O1)N1CCOCC1 ZINC000096186571 395748103 /nfs/dbraw/zinc/74/81/03/395748103.db2.gz DUQKHAPVXHXTJJ-AVGNSLFASA-N 1 2 323.418 0.734 40 0 DCABLO CC(C)N1CC[N@H+](C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230052 395750363 /nfs/dbraw/zinc/75/03/63/395750363.db2.gz WDOGIJMYZRVKOX-UHFFFAOYSA-N 1 2 319.453 0.937 40 0 DCABLO CC(C)N1CC[N@@H+](C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230052 395750364 /nfs/dbraw/zinc/75/03/64/395750364.db2.gz WDOGIJMYZRVKOX-UHFFFAOYSA-N 1 2 319.453 0.937 40 0 DCABLO O=C(NCC1CC1)[C@@H]1CN(c2ncc(F)cn2)Cc2c[nH+]cn21 ZINC000247496728 395974800 /nfs/dbraw/zinc/97/48/00/395974800.db2.gz OLTHOZISOHLCKV-ZDUSSCGKSA-N 1 2 316.340 0.900 40 0 DCABLO COCC[N@@H+]1CCO[C@@H]2CCN(C(=O)c3cnc[nH]3)CC[C@H]21 ZINC000247817677 395978754 /nfs/dbraw/zinc/97/87/54/395978754.db2.gz CBELJQWCCYIZMB-ZIAGYGMSSA-N 1 2 308.382 0.362 40 0 DCABLO COCC[N@H+]1CCO[C@@H]2CCN(C(=O)c3cnc[nH]3)CC[C@H]21 ZINC000247817677 395978755 /nfs/dbraw/zinc/97/87/55/395978755.db2.gz CBELJQWCCYIZMB-ZIAGYGMSSA-N 1 2 308.382 0.362 40 0 DCABLO CCCS(=O)(=O)N(C)C[C@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257234115 396041106 /nfs/dbraw/zinc/04/11/06/396041106.db2.gz GSEFAXBJURCCAT-CQSZACIVSA-N 1 2 313.423 0.694 40 0 DCABLO Cc1nc([C@@H]2COCCN2C(=O)CCn2cc[nH+]c2)cc(=O)[nH]1 ZINC000257268108 396045095 /nfs/dbraw/zinc/04/50/95/396045095.db2.gz MKGQHBFMKUIICB-ZDUSSCGKSA-N 1 2 317.349 0.677 40 0 DCABLO Cc1cc(C(=O)C[N@H+]2CCc3nn(C)c(=O)cc3C2)c(C)[nH]1 ZINC000078619634 396249434 /nfs/dbraw/zinc/24/94/34/396249434.db2.gz AOKZCSVLUNRUNH-UHFFFAOYSA-N 1 2 300.362 0.966 40 0 DCABLO Cc1cc(C(=O)C[N@@H+]2CCc3nn(C)c(=O)cc3C2)c(C)[nH]1 ZINC000078619634 396249437 /nfs/dbraw/zinc/24/94/37/396249437.db2.gz AOKZCSVLUNRUNH-UHFFFAOYSA-N 1 2 300.362 0.966 40 0 DCABLO O=C1N(Cc2ccccn2)C[C@H]2CN(Cc3[nH]cc[nH+]3)CCN12 ZINC000077266612 396216664 /nfs/dbraw/zinc/21/66/64/396216664.db2.gz RCQDLJLFGRQLDN-CQSZACIVSA-N 1 2 312.377 0.927 40 0 biogenic,in-vitro DCABLO COC[C@]1(CC(=O)N(C)C)C[N@H+](Cc2c(C)n[nH]c2C)CCO1 ZINC000585276124 396643154 /nfs/dbraw/zinc/64/31/54/396643154.db2.gz MEHQIZNSYXCJMI-INIZCTEOSA-N 1 2 324.425 0.722 40 0 DCABLO COC[C@]1(CC(=O)N(C)C)C[N@@H+](Cc2c(C)n[nH]c2C)CCO1 ZINC000585276124 396643157 /nfs/dbraw/zinc/64/31/57/396643157.db2.gz MEHQIZNSYXCJMI-INIZCTEOSA-N 1 2 324.425 0.722 40 0 DCABLO COC[C@@]1(CC(=O)N(C)C)CN(Cc2[nH]c[nH+]c2C)CCO1 ZINC000585276880 396644008 /nfs/dbraw/zinc/64/40/08/396644008.db2.gz SKBQELPYQUHNHF-OAHLLOKOSA-N 1 2 310.398 0.414 40 0 DCABLO CO[C@H]1CN(C(=O)/C=C/C[NH+]2CCOCC2)CC[C@@]12CCCO2 ZINC000585290795 396647653 /nfs/dbraw/zinc/64/76/53/396647653.db2.gz GAMKLGZHEOTGOK-FCSRKSAXSA-N 1 2 324.421 0.671 40 0 DCABLO CS(=O)(=O)NC[C@@H]1C[N@H+](CC2CCCC2)Cc2ccnn21 ZINC000585112713 396640850 /nfs/dbraw/zinc/64/08/50/396640850.db2.gz UFVOIRCDTWQIGD-CQSZACIVSA-N 1 2 312.439 0.979 40 0 DCABLO CS(=O)(=O)NC[C@@H]1C[N@@H+](CC2CCCC2)Cc2ccnn21 ZINC000585112713 396640851 /nfs/dbraw/zinc/64/08/51/396640851.db2.gz UFVOIRCDTWQIGD-CQSZACIVSA-N 1 2 312.439 0.979 40 0 DCABLO Cc1ccc(C[N@@H+]2C[C@H](NS(C)(=O)=O)[C@@H]3OCCC[C@@H]32)o1 ZINC000096185869 292102818 /nfs/dbraw/zinc/10/28/18/292102818.db2.gz HMLZWHKGHHAGAG-IHRRRGAJSA-N 1 2 314.407 0.869 40 0 DCABLO Cc1ccc(C[N@H+]2C[C@H](NS(C)(=O)=O)[C@@H]3OCCC[C@@H]32)o1 ZINC000096185869 292102819 /nfs/dbraw/zinc/10/28/19/292102819.db2.gz HMLZWHKGHHAGAG-IHRRRGAJSA-N 1 2 314.407 0.869 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)C[N@@H+]1CC1CC1 ZINC000575406189 397313550 /nfs/dbraw/zinc/31/35/50/397313550.db2.gz XURVMXONINCFBW-YUTCNCBUSA-N 1 2 321.421 0.080 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)C[N@H+]1CC1CC1 ZINC000575406189 397313558 /nfs/dbraw/zinc/31/35/58/397313558.db2.gz XURVMXONINCFBW-YUTCNCBUSA-N 1 2 321.421 0.080 40 0 DCABLO C[C@H]1CCCCN1C(=O)CN1CC[NH+](CCn2cncn2)CC1 ZINC000328853359 159034986 /nfs/dbraw/zinc/03/49/86/159034986.db2.gz JEMGTHZIOSVCCC-HNNXBMFYSA-N 1 2 320.441 0.297 40 0 DCABLO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(CCn2cncn2)CC1 ZINC000328853359 159034987 /nfs/dbraw/zinc/03/49/87/159034987.db2.gz JEMGTHZIOSVCCC-HNNXBMFYSA-N 1 2 320.441 0.297 40 0 DCABLO Cc1c[nH+]c2n1CCN(C)C21CCN(S(=O)(=O)C2CC2)CC1 ZINC000096037009 415572544 /nfs/dbraw/zinc/57/25/44/415572544.db2.gz HHMUKDWIZFLIMJ-UHFFFAOYSA-N 1 2 324.450 0.920 40 0 DCABLO OCCNc1nc(NC[C@@H]2CCCO2)cc(-c2cccnc2)[nH+]1 ZINC000329032242 416144515 /nfs/dbraw/zinc/14/45/15/416144515.db2.gz QNRSILQMRJEVLF-ZDUSSCGKSA-N 1 2 315.377 0.378 40 0 DCABLO O=S1(=O)CC[C@@H]([N@@H+](Cc2cccc(F)c2)C[C@H](O)CO)C1 ZINC000575421069 417534755 /nfs/dbraw/zinc/53/47/55/417534755.db2.gz MWOFRYNDGRNGOG-KGLIPLIRSA-N 1 2 317.382 0.168 40 0 DCABLO O=S1(=O)CC[C@@H]([N@H+](Cc2cccc(F)c2)C[C@H](O)CO)C1 ZINC000575421069 417534759 /nfs/dbraw/zinc/53/47/59/417534759.db2.gz MWOFRYNDGRNGOG-KGLIPLIRSA-N 1 2 317.382 0.168 40 0 DCABLO COc1ccccc1[C@@H]1CN(C(=O)CNC(C)=O)CC[N@@H+]1C ZINC000257295640 295391495 /nfs/dbraw/zinc/39/14/95/295391495.db2.gz QZGQRQDUOLOQQW-AWEZNQCLSA-N 1 2 305.378 0.646 40 0 DCABLO COc1ccccc1[C@@H]1CN(C(=O)CNC(C)=O)CC[N@H+]1C ZINC000257295640 295391497 /nfs/dbraw/zinc/39/14/97/295391497.db2.gz QZGQRQDUOLOQQW-AWEZNQCLSA-N 1 2 305.378 0.646 40 0 DCABLO Nc1cnn(C2CCCC2)c1C(=O)NCC[NH+]1CCOCC1 ZINC000685936156 548745731 /nfs/dbraw/zinc/74/57/31/548745731.db2.gz HUXNLTGPICIZLZ-UHFFFAOYSA-N 1 2 307.398 0.642 40 0 DCABLO Cc1nc([C@H]2CCC[N@H+](CC(N)=O)C2)ncc1C(=O)N(C)C ZINC000072363762 191132634 /nfs/dbraw/zinc/13/26/34/191132634.db2.gz APPCSQNLQYRHHE-NSHDSACASA-N 1 2 305.382 0.152 40 0 DCABLO Cc1nc([C@H]2CCC[N@@H+](CC(N)=O)C2)ncc1C(=O)N(C)C ZINC000072363762 191132637 /nfs/dbraw/zinc/13/26/37/191132637.db2.gz APPCSQNLQYRHHE-NSHDSACASA-N 1 2 305.382 0.152 40 0 DCABLO Cn1cc[nH+]c1CN1CCC[C@@H](c2n[nH]cc2S(C)(=O)=O)C1 ZINC000072385842 191143634 /nfs/dbraw/zinc/14/36/34/191143634.db2.gz RUNRGXNRKWLRIH-LLVKDONJSA-N 1 2 323.422 0.926 40 0 DCABLO COC(=O)[C@@]1(C)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000004883622 181167740 /nfs/dbraw/zinc/16/77/40/181167740.db2.gz VRNUMPUGSANNOM-ZHRONYKTSA-N 1 2 316.357 0.802 40 0 DCABLO Cc1cn(C)c([C@@H]2CCN(S(=O)(=O)c3cn(C)nc3C)C2)[nH+]1 ZINC000257328675 203052412 /nfs/dbraw/zinc/05/24/12/203052412.db2.gz XGQZRBYHWBDUBA-GFCCVEGCSA-N 1 2 323.422 0.949 40 0 DCABLO CN(C)c1cccc([C@H]2CN(C(=O)Cn3cc[nH+]c3)CCO2)n1 ZINC000257314059 203038940 /nfs/dbraw/zinc/03/89/40/203038940.db2.gz UVDJQIRQLQKGDB-CQSZACIVSA-N 1 2 315.377 0.944 40 0 DCABLO O=C(CCc1ccc2c(c1)OCCO2)NCC[NH+]1CCOCC1 ZINC000022690171 182330840 /nfs/dbraw/zinc/33/08/40/182330840.db2.gz MGZDURXNOZCLAF-UHFFFAOYSA-N 1 2 320.389 0.839 40 0 DCABLO CNc1c(Cl)cncc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000072210788 257127111 /nfs/dbraw/zinc/12/71/11/257127111.db2.gz BURYXLDXNXJQKI-UHFFFAOYSA-N 1 2 304.803 0.713 40 0 DCABLO C[NH+]1CCN(c2ccncc2S(=O)(=O)N2CCCC2)CC1 ZINC000001563150 395680955 /nfs/dbraw/zinc/68/09/55/395680955.db2.gz UIISCJXOTJXHGB-UHFFFAOYSA-N 1 2 310.423 0.618 40 0 DCABLO NC(=O)c1ccc(-n2nnnc2SCCn2cc[nH+]c2)cc1 ZINC000004625183 395682482 /nfs/dbraw/zinc/68/24/82/395682482.db2.gz ZZQQDZFCIMUUPA-UHFFFAOYSA-N 1 2 315.362 0.750 40 0 DCABLO CCOC(=O)C1=C(C)NC(=[NH+]N)N[C@@H]1c1ccc(OC)cc1 ZINC000033498392 395716915 /nfs/dbraw/zinc/71/69/15/395716915.db2.gz NIAVZTSWPCOYMS-CYBMUJFWSA-N 1 2 304.350 0.996 40 0 DCABLO CCCS(=O)(=O)N1C[C@@H]2COC[C@]2(C[NH+]2CCOCC2)C1 ZINC000096108287 395744638 /nfs/dbraw/zinc/74/46/38/395744638.db2.gz GJSPSWMZXWEDOQ-KGLIPLIRSA-N 1 2 318.439 0.007 40 0 DCABLO O=C(c1ccccn1)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C[C@H]1CCCO1 ZINC000096246476 395751602 /nfs/dbraw/zinc/75/16/02/395751602.db2.gz ZAPCJMSNIFSSQV-BMFZPTHFSA-N 1 2 317.389 0.786 40 0 DCABLO O=C(c1ccccn1)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C[C@H]1CCCO1 ZINC000096246476 395751603 /nfs/dbraw/zinc/75/16/03/395751603.db2.gz ZAPCJMSNIFSSQV-BMFZPTHFSA-N 1 2 317.389 0.786 40 0 DCABLO CN(C)C(=O)CO[C@@H]1CCOC2(C[NH+](Cc3ccncc3)C2)C1 ZINC000247957852 395980250 /nfs/dbraw/zinc/98/02/50/395980250.db2.gz DGZSDVBLCAPLBG-OAHLLOKOSA-N 1 2 319.405 0.920 40 0 DCABLO NC(=O)C[N@@H+]1CCC[C@@H](c2cncc(Nc3cnccn3)n2)C1 ZINC000257216461 396038836 /nfs/dbraw/zinc/03/88/36/396038836.db2.gz CUPJEIUPZKTDMX-LLVKDONJSA-N 1 2 313.365 0.675 40 0 DCABLO NC(=O)C[N@H+]1CCC[C@@H](c2cncc(Nc3cnccn3)n2)C1 ZINC000257216461 396038840 /nfs/dbraw/zinc/03/88/40/396038840.db2.gz CUPJEIUPZKTDMX-LLVKDONJSA-N 1 2 313.365 0.675 40 0 DCABLO Cc1c[nH]c([C@@H]2CCCN2C(=O)CN2C(=O)NC(C)(C)C2=O)[nH+]1 ZINC000257222745 396039925 /nfs/dbraw/zinc/03/99/25/396039925.db2.gz DUNWPOWJURFUBR-JTQLQIEISA-N 1 2 319.365 0.712 40 0 DCABLO CC(=O)NCc1c[nH]c([C@H]2CN(c3cc[nH+]c(C)n3)CCO2)n1 ZINC000257222983 396040168 /nfs/dbraw/zinc/04/01/68/396040168.db2.gz DVJHMBCAUBMYAG-CYBMUJFWSA-N 1 2 316.365 0.722 40 0 DCABLO CN(C[C@@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)c1ccn(C)n1 ZINC000257248329 396043762 /nfs/dbraw/zinc/04/37/62/396043762.db2.gz JDDPOTPLNOOEDB-INIZCTEOSA-N 1 2 315.377 0.529 40 0 DCABLO O=C(N[C@@H]1C[N@@H+](CCC(F)(F)F)C[C@H]1O)c1ccccn1 ZINC000257264697 396045662 /nfs/dbraw/zinc/04/56/62/396045662.db2.gz LVRUPFUJIKRLNW-GHMZBOCLSA-N 1 2 303.284 0.809 40 0 DCABLO O=C(N[C@@H]1C[N@H+](CCC(F)(F)F)C[C@H]1O)c1ccccn1 ZINC000257264697 396045663 /nfs/dbraw/zinc/04/56/63/396045663.db2.gz LVRUPFUJIKRLNW-GHMZBOCLSA-N 1 2 303.284 0.809 40 0 DCABLO COCCC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCCCC2)CC1 ZINC000080320540 396278418 /nfs/dbraw/zinc/27/84/18/396278418.db2.gz BLSSOUSOURPNPD-AWEZNQCLSA-N 1 2 311.426 0.568 40 0 DCABLO Cc1nc(CCC(=O)N(C)C)cc([C@@H]2CCC[N@@H+]2CC(N)=O)n1 ZINC000072366984 191136863 /nfs/dbraw/zinc/13/68/63/191136863.db2.gz LPEZXUUEHSIUPH-AWEZNQCLSA-N 1 2 319.409 0.428 40 0 DCABLO Cc1nc(CCC(=O)N(C)C)cc([C@@H]2CCC[N@H+]2CC(N)=O)n1 ZINC000072366984 191136866 /nfs/dbraw/zinc/13/68/66/191136866.db2.gz 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396646097 /nfs/dbraw/zinc/64/60/97/396646097.db2.gz ZBQDNPJWEPOSAO-GJZGRUSLSA-N 1 2 315.316 0.540 40 0 DCABLO O[C@H]1CC[N@@H+](C2COC2)C[C@]1(O)COc1cccc(F)c1F ZINC000585287856 396646851 /nfs/dbraw/zinc/64/68/51/396646851.db2.gz TYVWLOJCQRONHS-ZFWWWQNUSA-N 1 2 315.316 0.540 40 0 DCABLO O[C@H]1CC[N@H+](C2COC2)C[C@]1(O)COc1cccc(F)c1F ZINC000585287856 396646854 /nfs/dbraw/zinc/64/68/54/396646854.db2.gz TYVWLOJCQRONHS-ZFWWWQNUSA-N 1 2 315.316 0.540 40 0 DCABLO CC(=O)N1CCC(O)(C[N@@H+]2CCO[C@@H](c3cnccn3)C2)CC1 ZINC000257264522 416335040 /nfs/dbraw/zinc/33/50/40/416335040.db2.gz LUUFXVGYLQXBFB-OAHLLOKOSA-N 1 2 320.393 0.223 40 0 DCABLO CC(=O)N1CCC(O)(C[N@H+]2CCO[C@@H](c3cnccn3)C2)CC1 ZINC000257264522 416335041 /nfs/dbraw/zinc/33/50/41/416335041.db2.gz LUUFXVGYLQXBFB-OAHLLOKOSA-N 1 2 320.393 0.223 40 0 DCABLO CC(=O)N1CCN(c2cc([C@H]3C[N@H+](C)CCO3)nc(C)n2)CC1 ZINC000072387154 191145193 /nfs/dbraw/zinc/14/51/93/191145193.db2.gz VBYQQTFGLJYKKO-OAHLLOKOSA-N 1 2 319.409 0.457 40 0 DCABLO CC(=O)N1CCN(c2cc([C@H]3C[N@@H+](C)CCO3)nc(C)n2)CC1 ZINC000072387154 191145194 /nfs/dbraw/zinc/14/51/94/191145194.db2.gz VBYQQTFGLJYKKO-OAHLLOKOSA-N 1 2 319.409 0.457 40 0 DCABLO C[NH+]1CCN([C@H]2CCN(C(=O)c3ccncc3)CC[C@@H]2O)CC1 ZINC000257297889 203023930 /nfs/dbraw/zinc/02/39/30/203023930.db2.gz RJFGOJPDRRMUKO-HOTGVXAUSA-N 1 2 318.421 0.295 40 0 DCABLO O=C(Cn1cc[nH+]c1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257282505 203010529 /nfs/dbraw/zinc/01/05/29/203010529.db2.gz OTZGRMTUSNMAFF-AWEZNQCLSA-N 1 2 301.350 0.533 40 0 DCABLO Cc1[nH+]c2ccccn2c1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000257292288 203017448 /nfs/dbraw/zinc/01/74/48/203017448.db2.gz QKUSOZUJXQNSMV-HNNXBMFYSA-N 1 2 321.402 0.879 40 0 DCABLO C[C@@]1(O)C[N@H+](Cc2nccs2)CC[C@H]1n1ccc(=O)[nH]c1=O ZINC000257320192 203044375 /nfs/dbraw/zinc/04/43/75/203044375.db2.gz VVRMGKHDQAGEOE-QMTHXVAHSA-N 1 2 322.390 0.603 40 0 DCABLO C[C@@]1(O)C[N@@H+](Cc2nccs2)CC[C@H]1n1ccc(=O)[nH]c1=O ZINC000257320192 203044378 /nfs/dbraw/zinc/04/43/78/203044378.db2.gz 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395793272 /nfs/dbraw/zinc/79/32/72/395793272.db2.gz KLJSGWUGKZLIIF-UHFFFAOYSA-N 1 2 322.390 0.611 40 0 DCABLO CCCS(=O)(=O)NC[C@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257228114 396041034 /nfs/dbraw/zinc/04/10/34/396041034.db2.gz FSIPSSKJBIZKHH-CQSZACIVSA-N 1 2 313.423 0.742 40 0 DCABLO CN(C)C(=O)COC[C@H]1Cc2c(ncn2C)C[N@@H+]1C1CCC1 ZINC000585094709 396638472 /nfs/dbraw/zinc/63/84/72/396638472.db2.gz IRYZIYMJWRRDGQ-CYBMUJFWSA-N 1 2 306.410 0.804 40 0 DCABLO CN(C)C(=O)COC[C@H]1Cc2c(ncn2C)C[N@H+]1C1CCC1 ZINC000585094709 396638474 /nfs/dbraw/zinc/63/84/74/396638474.db2.gz IRYZIYMJWRRDGQ-CYBMUJFWSA-N 1 2 306.410 0.804 40 0 DCABLO CN(C)C(=O)COC[C@H]1Cc2c([nH+]cn2C)CN1C1CCC1 ZINC000585094709 396638477 /nfs/dbraw/zinc/63/84/77/396638477.db2.gz IRYZIYMJWRRDGQ-CYBMUJFWSA-N 1 2 306.410 0.804 40 0 DCABLO C[C@@H](C[NH+]1CCOCC1)NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000079158582 158077892 /nfs/dbraw/zinc/07/78/92/158077892.db2.gz VMXQWVYRALTCQO-VBNZEHGJSA-N 1 2 319.405 0.665 40 0 DCABLO 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Cc1ccccc1CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCN(C)CC2)C1 ZINC000257287387 203013113 /nfs/dbraw/zinc/01/31/13/203013113.db2.gz PPTCMCKCJRUJFJ-IAGOWNOFSA-N 1 2 317.433 0.357 40 0 DCABLO CNc1cc([C@H]2CCCN2C(=O)CN2C(=O)CNC2=O)cc[nH+]1 ZINC000257319216 203043548 /nfs/dbraw/zinc/04/35/48/203043548.db2.gz VRICLYVIAPIOEJ-LLVKDONJSA-N 1 2 317.349 0.339 40 0 DCABLO COc1cccc(O[C@H](C)C(=O)NCC[NH+]2CCOCC2)c1 ZINC000041288526 183183272 /nfs/dbraw/zinc/18/32/72/183183272.db2.gz GZBFDSMYLBGNFW-CYBMUJFWSA-N 1 2 308.378 0.911 40 0 DCABLO CS(=O)(=O)N[C@H]1C[N@H+](Cc2ccncc2)[C@@H]2CCCO[C@@H]21 ZINC000096186856 395748090 /nfs/dbraw/zinc/74/80/90/395748090.db2.gz KXLDJMWZKUOORW-BFHYXJOUSA-N 1 2 311.407 0.363 40 0 DCABLO CS(=O)(=O)N[C@H]1C[N@@H+](Cc2ccncc2)[C@@H]2CCCO[C@@H]21 ZINC000096186856 395748091 /nfs/dbraw/zinc/74/80/91/395748091.db2.gz KXLDJMWZKUOORW-BFHYXJOUSA-N 1 2 311.407 0.363 40 0 DCABLO CC(=O)N1Cc2[nH+]ccn2C[C@H](CNC(=O)c2cnccn2)C1 ZINC000096188678 395748516 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CC(C)[N@@H+]1CCN(C(=O)CCOc2ccccc2)C[C@H]1C(N)=O ZINC000257220467 396038858 /nfs/dbraw/zinc/03/88/58/396038858.db2.gz DKYFRFZOSIMSPQ-HNNXBMFYSA-N 1 2 319.405 0.862 40 0 DCABLO CC(C)[N@H+]1CCN(C(=O)CCOc2ccccc2)C[C@H]1C(N)=O ZINC000257220467 396038862 /nfs/dbraw/zinc/03/88/62/396038862.db2.gz DKYFRFZOSIMSPQ-HNNXBMFYSA-N 1 2 319.405 0.862 40 0 DCABLO O=C(Cn1cccn1)NC[C@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257225635 396039578 /nfs/dbraw/zinc/03/95/78/396039578.db2.gz FHCKYFDZOXFNQS-MRXNPFEDSA-N 1 2 315.377 0.426 40 0 DCABLO CNC(=O)[C@@H]1CN(C(=O)c2ccccc2OC)CC[N@@H+]1C(C)C ZINC000257238143 396041619 /nfs/dbraw/zinc/04/16/19/396041619.db2.gz HJUGIYZLVMRCQH-AWEZNQCLSA-N 1 2 319.405 0.976 40 0 DCABLO CNC(=O)[C@@H]1CN(C(=O)c2ccccc2OC)CC[N@H+]1C(C)C ZINC000257238143 396041625 /nfs/dbraw/zinc/04/16/25/396041625.db2.gz HJUGIYZLVMRCQH-AWEZNQCLSA-N 1 2 319.405 0.976 40 0 DCABLO CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1c[nH+]c[nH]1 ZINC000257264662 396045211 /nfs/dbraw/zinc/04/52/11/396045211.db2.gz 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/nfs/dbraw/zinc/41/59/80/415415980.db2.gz VWIAUCZGTLAKLL-HNNXBMFYSA-N 1 2 311.389 0.913 40 0 DCABLO Cc1cccc(C[N@@H+]2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)n1 ZINC000257292077 416335299 /nfs/dbraw/zinc/33/52/99/416335299.db2.gz QJWNIUAEZWWVJQ-HUUCEWRRSA-N 1 2 313.361 0.155 40 0 DCABLO Cc1cccc(C[N@H+]2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)n1 ZINC000257292077 416335300 /nfs/dbraw/zinc/33/53/00/416335300.db2.gz QJWNIUAEZWWVJQ-HUUCEWRRSA-N 1 2 313.361 0.155 40 0 DCABLO C[N@@H+]1C[C@H](CO)CC12CN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000585093738 416518311 /nfs/dbraw/zinc/51/83/11/416518311.db2.gz BFPPPWVXBHSWLP-LLVKDONJSA-N 1 2 314.382 0.513 40 0 DCABLO C[N@H+]1C[C@H](CO)CC12CN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000585093738 416518317 /nfs/dbraw/zinc/51/83/17/416518317.db2.gz BFPPPWVXBHSWLP-LLVKDONJSA-N 1 2 314.382 0.513 40 0 DCABLO CNC(=O)[C@H]1C[N@H+](Cc2ccccc2OC)CCN1C(C)=O ZINC000257272388 203000914 /nfs/dbraw/zinc/00/09/14/203000914.db2.gz NCFIFDSSYLMUDP-CQSZACIVSA-N 1 2 305.378 0.474 40 0 DCABLO CNC(=O)[C@H]1C[N@@H+](Cc2ccccc2OC)CCN1C(C)=O ZINC000257272388 203000916 /nfs/dbraw/zinc/00/09/16/203000916.db2.gz NCFIFDSSYLMUDP-CQSZACIVSA-N 1 2 305.378 0.474 40 0 DCABLO O=C(N[C@@H]1C[N@@H+](Cc2ccc(F)cc2F)C[C@H]1O)c1cnc[nH]1 ZINC000257290063 203015699 /nfs/dbraw/zinc/01/56/99/203015699.db2.gz QBLBBUSBDCFJAQ-ZIAGYGMSSA-N 1 2 322.315 0.663 40 0 DCABLO O=C(N[C@@H]1C[N@H+](Cc2ccc(F)cc2F)C[C@H]1O)c1cnc[nH]1 ZINC000257290063 203015703 /nfs/dbraw/zinc/01/57/03/203015703.db2.gz QBLBBUSBDCFJAQ-ZIAGYGMSSA-N 1 2 322.315 0.663 40 0 DCABLO CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(c3cccc[nH+]3)CC[C@H]21 ZINC000096185282 395747533 /nfs/dbraw/zinc/74/75/33/395747533.db2.gz NWBRCHVNIBQICQ-UPJWGTAASA-N 1 2 311.407 0.472 40 0 DCABLO Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CC[N@@H+]3Cc2nccn2C)cn1 ZINC000096186480 395748026 /nfs/dbraw/zinc/74/80/26/395748026.db2.gz ZGGHNWCRKHFZQI-ZIAGYGMSSA-N 1 2 314.393 0.924 40 0 DCABLO Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CC[N@H+]3Cc2nccn2C)cn1 ZINC000096186480 395748028 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CN(C)C(=O)c1cccc([C@H]2CN(CC(N)=O)CC[N@@H+]2C)c1 ZINC000072366604 282011689 /nfs/dbraw/zinc/01/16/89/282011689.db2.gz MSWRMJGBMALJLI-CQSZACIVSA-N 1 2 304.394 0.162 40 0 DCABLO CN(C)C(=O)c1cccc([C@H]2CN(CC(N)=O)CC[N@H+]2C)c1 ZINC000072366604 282011691 /nfs/dbraw/zinc/01/16/91/282011691.db2.gz MSWRMJGBMALJLI-CQSZACIVSA-N 1 2 304.394 0.162 40 0 DCABLO Cc1c[nH]c([C@@H]2COCCN2S(=O)(=O)N2CCCC2)[nH+]1 ZINC000257331017 301024885 /nfs/dbraw/zinc/02/48/85/301024885.db2.gz XRAGUYXWRAACKS-NSHDSACASA-N 1 2 300.384 0.432 40 0 DCABLO OCCNc1nc(NC[C@H]2CCCO2)cc(-c2cccnc2)[nH+]1 ZINC000329032241 231421804 /nfs/dbraw/zinc/42/18/04/231421804.db2.gz QNRSILQMRJEVLF-CYBMUJFWSA-N 1 2 315.377 0.378 40 0 DCABLO CCN(CC)C(=O)C[NH+]1CCN(c2nc(C)cc(=O)[nH]2)CC1 ZINC000072389379 191147856 /nfs/dbraw/zinc/14/78/56/191147856.db2.gz XCFZRDIMOASPQB-UHFFFAOYSA-N 1 2 307.398 0.069 40 0 DCABLO CCC(C)(C)n1nnnc1C[NH+]1CCC(NC(=O)COC)CC1 ZINC000004910233 181171544 /nfs/dbraw/zinc/17/15/44/181171544.db2.gz NXTFFJKIUQNBBM-UHFFFAOYSA-N 1 2 324.429 0.545 40 0 DCABLO Cc1ccnc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n1 ZINC000257275694 203004764 /nfs/dbraw/zinc/00/47/64/203004764.db2.gz NQMPHDHRQWIVQN-ZDUSSCGKSA-N 1 2 301.350 0.972 40 0 DCABLO Cc1c[nH]c([C@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)[nH+]1 ZINC000257292424 203016744 /nfs/dbraw/zinc/01/67/44/203016744.db2.gz QLJWVHZUKWVUGI-LBPRGKRZSA-N 1 2 314.411 0.475 40 0 DCABLO CCNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)CCC2 ZINC000020478182 395691367 /nfs/dbraw/zinc/69/13/67/395691367.db2.gz ZDJHAMLBOXAIFD-UHFFFAOYSA-N 1 2 319.409 0.542 40 0 DCABLO O=S(=O)(c1ccccc1)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000085466970 395701167 /nfs/dbraw/zinc/70/11/67/395701167.db2.gz BFCZEHXNXCDHER-OAHLLOKOSA-N 1 2 310.419 0.764 40 0 DCABLO CCCS(=O)(=O)N1CCc2[nH+]cc(Cn3cncn3)n2CC1 ZINC000096197011 395748305 /nfs/dbraw/zinc/74/83/05/395748305.db2.gz UYCHXHFHAFHQDX-UHFFFAOYSA-N 1 2 324.410 0.121 40 0 DCABLO CCNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)c1cccc(O)c1 ZINC000096113049 395745283 /nfs/dbraw/zinc/74/52/83/395745283.db2.gz NQJMFCYDGCWUDZ-UONOGXRCSA-N 1 2 305.378 0.780 40 0 biogenic,in-vitro DCABLO CCNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)c1cccc(O)c1 ZINC000096113049 395745285 /nfs/dbraw/zinc/74/52/85/395745285.db2.gz NQJMFCYDGCWUDZ-UONOGXRCSA-N 1 2 305.378 0.780 40 0 biogenic,in-vitro DCABLO CC(=O)N1Cc2c[nH+]cn2C[C@@H](COCC(=O)N2CCCC2)C1 ZINC000096220403 395750091 /nfs/dbraw/zinc/75/00/91/395750091.db2.gz DGABTXGVRCVABE-AWEZNQCLSA-N 1 2 320.393 0.500 40 0 DCABLO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccc(-n2cccn2)nc1 ZINC000047151503 395788137 /nfs/dbraw/zinc/78/81/37/395788137.db2.gz QVMWNGDILVPHBH-ZDUSSCGKSA-N 1 2 315.377 0.718 40 0 DCABLO C[C@H](CNC(=O)c1ccc(-n2cccn2)nc1)[NH+]1CCOCC1 ZINC000046268545 395773947 /nfs/dbraw/zinc/77/39/47/395773947.db2.gz NMHMHTMVYOYPOM-CYBMUJFWSA-N 1 2 315.377 0.718 40 0 DCABLO CN1C(=O)CCC[C@H]2C[N@@H+](CC(=O)Nc3nncs3)CC[C@H]21 ZINC000257205543 396037075 /nfs/dbraw/zinc/03/70/75/396037075.db2.gz AZOVHMBIEHPTBO-WDEREUQCSA-N 1 2 323.422 0.809 40 0 DCABLO CN1C(=O)CCC[C@H]2C[N@H+](CC(=O)Nc3nncs3)CC[C@H]21 ZINC000257205543 396037077 /nfs/dbraw/zinc/03/70/77/396037077.db2.gz AZOVHMBIEHPTBO-WDEREUQCSA-N 1 2 323.422 0.809 40 0 DCABLO Cc1c[nH]c([C@H]2COCCN2C(=O)c2c[nH]c(=O)[nH]c2=O)[nH+]1 ZINC000257227175 396040929 /nfs/dbraw/zinc/04/09/29/396040929.db2.gz FOAFLGZLCXESNI-SECBINFHSA-N 1 2 305.294 0.133 40 0 DCABLO Cc1cn(C)c([C@H]2CCN(S(=O)(=O)N3CCOCC3)C2)[nH+]1 ZINC000257253974 396044737 /nfs/dbraw/zinc/04/47/37/396044737.db2.gz KBBCTHQFVLQPDA-LBPRGKRZSA-N 1 2 314.411 0.095 40 0 DCABLO COC[C@@H]1Cc2c([nH+]cn2C)CN1S(=O)(=O)c1cccnc1 ZINC000585094870 396638434 /nfs/dbraw/zinc/63/84/34/396638434.db2.gz RAFKSUQABQATGF-NSHDSACASA-N 1 2 322.390 0.577 40 0 DCABLO CC(C)C(=O)N1Cc2c[nH+]cn2[C@@H](C(=O)N2CCCCO2)C1 ZINC000585095979 396638463 /nfs/dbraw/zinc/63/84/63/396638463.db2.gz IDXJURWIOGAEMB-CYBMUJFWSA-N 1 2 306.366 0.976 40 0 DCABLO O=C(c1cc2n(n1)C[C@@H](Oc1cc[nH+]cc1)C2)N1CCOCC1 ZINC001772499625 1190702158 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CNC(=O)CCc1cc(C)nc([C@H]2CCC[N@@H+](CC(N)=O)C2)n1 ZINC000257317439 203041691 /nfs/dbraw/zinc/04/16/91/203041691.db2.gz VJTDNSNRDCQSSR-LBPRGKRZSA-N 1 2 319.409 0.128 40 0 DCABLO Cn1nccc1CN1CCc2c(N)nc(N3CCCC3)[nH+]c2C1 ZINC000019289240 182112664 /nfs/dbraw/zinc/11/26/64/182112664.db2.gz LUPUHWXREGRYFZ-UHFFFAOYSA-N 1 2 313.409 0.951 40 0 DCABLO O=C(c1cnccn1)N1Cc2[nH+]ccn2C[C@H](Cn2cccn2)C1 ZINC000097954781 284751117 /nfs/dbraw/zinc/75/11/17/284751117.db2.gz IRGSKVFKVIGWIJ-ZDUSSCGKSA-N 1 2 323.360 0.842 40 0 DCABLO Cn1cc[nH+]c1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000012117042 395687035 /nfs/dbraw/zinc/68/70/35/395687035.db2.gz FZNIKLHMURFYNB-UHFFFAOYSA-N 1 2 322.346 0.344 40 0 DCABLO CCS(=O)(=O)N1CCn2c(Cn3cccn3)c[nH+]c2[C@@H]1C ZINC000096062076 395742081 /nfs/dbraw/zinc/74/20/81/395742081.db2.gz QYCJSAOABGPXPS-NSHDSACASA-N 1 2 309.395 0.854 40 0 DCABLO COCCNC(=O)[C@@H]1CN(Cc2cc(C)on2)Cc2c[nH+]cn21 ZINC000247884936 395979441 /nfs/dbraw/zinc/97/94/41/395979441.db2.gz DBRHEUTXYNMWBV-AWEZNQCLSA-N 1 2 319.365 0.499 40 0 DCABLO Cc1cc(=O)[nH]c([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n1 ZINC000257210744 396038173 /nfs/dbraw/zinc/03/81/73/396038173.db2.gz BVZCUWHBCILUTD-LBPRGKRZSA-N 1 2 317.349 0.677 40 0 DCABLO COCc1ccc(C(=O)N2CC[N@H+](C(C)C)[C@H](C(N)=O)C2)cc1 ZINC000257224284 396039588 /nfs/dbraw/zinc/03/95/88/396039588.db2.gz FBDJPUUZQPHINE-HNNXBMFYSA-N 1 2 319.405 0.853 40 0 DCABLO COCc1ccc(C(=O)N2CC[N@@H+](C(C)C)[C@H](C(N)=O)C2)cc1 ZINC000257224284 396039591 /nfs/dbraw/zinc/03/95/91/396039591.db2.gz FBDJPUUZQPHINE-HNNXBMFYSA-N 1 2 319.405 0.853 40 0 DCABLO CNC(=O)C[C@@]1(COC)C[N@H+](Cc2c(C)cnn2C)CCO1 ZINC000585276845 396644036 /nfs/dbraw/zinc/64/40/36/396644036.db2.gz RVIFEESDGGWKRQ-HNNXBMFYSA-N 1 2 310.398 0.082 40 0 DCABLO CNC(=O)C[C@@]1(COC)C[N@@H+](Cc2c(C)cnn2C)CCO1 ZINC000585276845 396644040 /nfs/dbraw/zinc/64/40/40/396644040.db2.gz RVIFEESDGGWKRQ-HNNXBMFYSA-N 1 2 310.398 0.082 40 0 DCABLO COC[C@@H]1Cc2c([nH+]cn2C)CN1C(=O)c1cnc(C)cn1 ZINC000585094674 396638228 /nfs/dbraw/zinc/63/82/28/396638228.db2.gz GSGGSNBAJBJTCG-NSHDSACASA-N 1 2 301.350 0.732 40 0 DCABLO COCCc1c[nH+]c2n1CCN(C(=O)Cc1ccn(C)n1)[C@@H]2C ZINC000585098274 396639183 /nfs/dbraw/zinc/63/91/83/396639183.db2.gz SUWSOXIOCGPMIW-GFCCVEGCSA-N 1 2 317.393 0.951 40 0 DCABLO CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2[nH+]cn(C)c21 ZINC000096068623 286153067 /nfs/dbraw/zinc/15/30/67/286153067.db2.gz MFEXHUAWEQIXHP-JTQLQIEISA-N 1 2 302.400 0.162 40 0 DCABLO CCOC[C@@H]1Cn2c[nH+]cc2CN(S(=O)(=O)N(C)C)C1 ZINC000096207511 415574381 /nfs/dbraw/zinc/57/43/81/415574381.db2.gz VNKNMWBWNSVBQB-LLVKDONJSA-N 1 2 302.400 0.158 40 0 DCABLO C[N@@H+]1CCN(CC2CC2)C(=O)C12CCN(c1ncccn1)CC2 ZINC000096230122 415577055 /nfs/dbraw/zinc/57/70/55/415577055.db2.gz NVAWNSZDHNHFNO-UHFFFAOYSA-N 1 2 315.421 1.000 40 0 DCABLO C[N@H+]1CCN(CC2CC2)C(=O)C12CCN(c1ncccn1)CC2 ZINC000096230122 415577061 /nfs/dbraw/zinc/57/70/61/415577061.db2.gz NVAWNSZDHNHFNO-UHFFFAOYSA-N 1 2 315.421 1.000 40 0 DCABLO CNc1nc(NCCN2CCOCC2)cc(-c2ccccc2)[nH+]1 ZINC000328970296 416142214 /nfs/dbraw/zinc/14/22/14/416142214.db2.gz DIJZCOCROAJRKC-UHFFFAOYSA-N 1 2 313.405 0.773 40 0 DCABLO OCCNc1nc(NC[C@H]2CCCO2)cc(-c2ccccc2)[nH+]1 ZINC000329062421 416147064 /nfs/dbraw/zinc/14/70/64/416147064.db2.gz WYAFSODLWQQVIC-CQSZACIVSA-N 1 2 314.389 0.983 40 0 DCABLO O=S1(=O)CC[C@@H]([N@@H+](Cc2cccc(F)c2)C[C@@H](O)CO)C1 ZINC000575421108 417535645 /nfs/dbraw/zinc/53/56/45/417535645.db2.gz MWOFRYNDGRNGOG-ZIAGYGMSSA-N 1 2 317.382 0.168 40 0 DCABLO O=S1(=O)CC[C@@H]([N@H+](Cc2cccc(F)c2)C[C@@H](O)CO)C1 ZINC000575421108 417535650 /nfs/dbraw/zinc/53/56/50/417535650.db2.gz MWOFRYNDGRNGOG-ZIAGYGMSSA-N 1 2 317.382 0.168 40 0 DCABLO O=C1CO[C@H]2C[N@H+](Cc3cnccn3)C[C@@H]2N1C1CCOCC1 ZINC000257298287 280267434 /nfs/dbraw/zinc/26/74/34/280267434.db2.gz RLBJBGDKDIGAKO-GJZGRUSLSA-N 1 2 318.377 0.067 40 0 DCABLO O=C1CO[C@H]2C[N@@H+](Cc3cnccn3)C[C@@H]2N1C1CCOCC1 ZINC000257298287 280267436 /nfs/dbraw/zinc/26/74/36/280267436.db2.gz RLBJBGDKDIGAKO-GJZGRUSLSA-N 1 2 318.377 0.067 40 0 DCABLO CN(C)C(=O)c1cnn2c1nccc2[C@H]1CCC[N@@H+]1CC(N)=O ZINC000072379427 289035149 /nfs/dbraw/zinc/03/51/49/289035149.db2.gz SORPUJNUOIYTTG-LLVKDONJSA-N 1 2 316.365 0.053 40 0 DCABLO CN(C)C(=O)c1cnn2c1nccc2[C@H]1CCC[N@H+]1CC(N)=O ZINC000072379427 289035151 /nfs/dbraw/zinc/03/51/51/289035151.db2.gz SORPUJNUOIYTTG-LLVKDONJSA-N 1 2 316.365 0.053 40 0 DCABLO CNC(=O)[C@]1(C)C[N@H+](Cc2ccnc(N3CCCC3)n2)CCO1 ZINC000072378240 191140991 /nfs/dbraw/zinc/14/09/91/191140991.db2.gz OUTWVCWAALWVIE-INIZCTEOSA-N 1 2 319.409 0.414 40 0 DCABLO CNC(=O)[C@]1(C)C[N@@H+](Cc2ccnc(N3CCCC3)n2)CCO1 ZINC000072378240 191140994 /nfs/dbraw/zinc/14/09/94/191140994.db2.gz OUTWVCWAALWVIE-INIZCTEOSA-N 1 2 319.409 0.414 40 0 DCABLO CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1[nH]cc[nH+]1 ZINC000257340035 203061572 /nfs/dbraw/zinc/06/15/72/203061572.db2.gz ZEFYNXJNAMLYGD-OAHLLOKOSA-N 1 2 300.366 0.779 40 0 DCABLO C[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)CC1 ZINC000257337433 203061233 /nfs/dbraw/zinc/06/12/33/203061233.db2.gz YSSSMVJCGHLEHK-HZPDHXFCSA-N 1 2 320.389 0.903 40 0 DCABLO C[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)CC1 ZINC000257337433 203061237 /nfs/dbraw/zinc/06/12/37/203061237.db2.gz YSSSMVJCGHLEHK-HZPDHXFCSA-N 1 2 320.389 0.903 40 0 DCABLO O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257344678 203066366 /nfs/dbraw/zinc/06/63/66/203066366.db2.gz ZYGONVGTTLJRFJ-HUUCEWRRSA-N 1 2 324.808 0.786 40 0 DCABLO O=C(CC1CC1)N1CCc2[nH+]cc(Cn3cncn3)n2CC1 ZINC000096197009 193572900 /nfs/dbraw/zinc/57/29/00/193572900.db2.gz DBMRDYSKHQXTCB-UHFFFAOYSA-N 1 2 300.366 0.708 40 0 DCABLO COC(=O)[C@]1(C)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000019236978 395690950 /nfs/dbraw/zinc/69/09/50/395690950.db2.gz VRNUMPUGSANNOM-SFDCBXKLSA-N 1 2 316.357 0.802 40 0 DCABLO Cn1cc(C[NH+]2CC3(C2)CCN(S(=O)(=O)C2CC2)C3)cn1 ZINC000096202620 395749389 /nfs/dbraw/zinc/74/93/89/395749389.db2.gz SJOJJOPIPUOOIF-UHFFFAOYSA-N 1 2 310.423 0.420 40 0 DCABLO O=C(c1ccoc1)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C[C@@H]1CCCO1 ZINC000096246485 395751525 /nfs/dbraw/zinc/75/15/25/395751525.db2.gz CGISUBBIGGIWBC-ZNMIVQPWSA-N 1 2 306.362 0.984 40 0 DCABLO O=C(c1ccoc1)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C[C@@H]1CCCO1 ZINC000096246485 395751526 /nfs/dbraw/zinc/75/15/26/395751526.db2.gz CGISUBBIGGIWBC-ZNMIVQPWSA-N 1 2 306.362 0.984 40 0 DCABLO Cc1cccc(CN2CC3(C2)C[N@H+](C)[C@H](C(=O)N(C)C)CO3)n1 ZINC000247977457 395981262 /nfs/dbraw/zinc/98/12/62/395981262.db2.gz ISJKZIHPQRCJRO-HNNXBMFYSA-N 1 2 318.421 0.363 40 0 DCABLO Cc1cccc(CN2CC3(C2)C[N@@H+](C)[C@H](C(=O)N(C)C)CO3)n1 ZINC000247977457 395981265 /nfs/dbraw/zinc/98/12/65/395981265.db2.gz ISJKZIHPQRCJRO-HNNXBMFYSA-N 1 2 318.421 0.363 40 0 DCABLO CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@@H](n2cc[nH+]c2)CC1 ZINC000257206398 396036881 /nfs/dbraw/zinc/03/68/81/396036881.db2.gz BDFGZVRNPKLPLL-STQMWFEESA-N 1 2 316.427 0.468 40 0 DCABLO Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3c[nH]cn3)C2)nc[nH+]1 ZINC000257221044 396038680 /nfs/dbraw/zinc/03/86/80/396038680.db2.gz DNHGGTACYRERKB-OAHLLOKOSA-N 1 2 316.365 0.222 40 0 DCABLO CN1CCC([N@@H+]2CC[C@@H](c3n[nH]cc3S(C)(=O)=O)C2)CC1 ZINC000257218391 396039288 /nfs/dbraw/zinc/03/92/88/396039288.db2.gz DCZATHCTPRUDLF-LLVKDONJSA-N 1 2 312.439 0.697 40 0 DCABLO CN1CCC([N@H+]2CC[C@@H](c3n[nH]cc3S(C)(=O)=O)C2)CC1 ZINC000257218391 396039290 /nfs/dbraw/zinc/03/92/90/396039290.db2.gz DCZATHCTPRUDLF-LLVKDONJSA-N 1 2 312.439 0.697 40 0 DCABLO CN(C[C@@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)c1nccn1C ZINC000257247243 396042556 /nfs/dbraw/zinc/04/25/56/396042556.db2.gz IYCULYXNYSWFKE-INIZCTEOSA-N 1 2 315.377 0.529 40 0 DCABLO Cc1nc([C@H]2COCCN2C(=O)CCn2cc[nH+]c2)cc(=O)[nH]1 ZINC000257268107 396045510 /nfs/dbraw/zinc/04/55/10/396045510.db2.gz MKGQHBFMKUIICB-CYBMUJFWSA-N 1 2 317.349 0.677 40 0 DCABLO O=C(Cc1ccccc1)N1CC[C@](O)(Cn2cc[nH+]c2)[C@@H](O)C1 ZINC000585290276 396647536 /nfs/dbraw/zinc/64/75/36/396647536.db2.gz PYTTYNUHGDNSJA-RDJZCZTQSA-N 1 2 315.373 0.450 40 0 DCABLO CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/C[NH+]2CCOCC2)[C@H]1O ZINC000585290915 396647779 /nfs/dbraw/zinc/64/77/79/396647779.db2.gz ITBXMZDNBOYYCX-CUBFUVFKSA-N 1 2 312.410 0.262 40 0 DCABLO Cc1ccccc1S(=O)(=O)N1Cc2[nH+]cn(C)c2C[C@H]1CO ZINC000585095016 396638108 /nfs/dbraw/zinc/63/81/08/396638108.db2.gz ZUCDUWVIPOWRMC-LBPRGKRZSA-N 1 2 321.402 0.836 40 0 DCABLO Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)c3cn(C)nc3C)C2)[nH+]1 ZINC000257242371 416334860 /nfs/dbraw/zinc/33/48/60/416334860.db2.gz ICEBZDAJZRLXSZ-LLVKDONJSA-N 1 2 309.395 0.938 40 0 DCABLO CN1CCN(C(=O)NCc2ccnc(-n3cc[nH+]c3)c2)CC1=O ZINC000363247530 262108274 /nfs/dbraw/zinc/10/82/74/262108274.db2.gz PROCEDLUALIWGG-UHFFFAOYSA-N 1 2 314.349 0.251 40 0 DCABLO Cc1cc(C(=O)NC[C@@H](C)[NH+]2CCOCC2)n2nccc2n1 ZINC000257243226 333806080 /nfs/dbraw/zinc/80/60/80/333806080.db2.gz IFYOIUYPFOMSPW-GFCCVEGCSA-N 1 2 303.366 0.488 40 0 DCABLO COCCN1CC[N@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096230069 719266725 /nfs/dbraw/zinc/26/67/25/719266725.db2.gz QHIHYWGMOYMQBV-UHFFFAOYSA-N 1 2 319.409 0.236 40 0 DCABLO COCCN1CC[N@@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096230069 719266733 /nfs/dbraw/zinc/26/67/33/719266733.db2.gz QHIHYWGMOYMQBV-UHFFFAOYSA-N 1 2 319.409 0.236 40 0 DCABLO C[C@@H](Cn1cncn1)NC(=O)N1CCC(c2c[nH+]cn2C)CC1 ZINC001548453719 1012635915 /nfs/dbraw/zinc/63/59/15/1012635915.db2.gz VCACJXVNJGRKBL-LBPRGKRZSA-N 1 2 317.397 0.989 40 0 DCABLO CS(=O)(=O)N1CCC[C@H](Cc2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000072360666 191131341 /nfs/dbraw/zinc/13/13/41/191131341.db2.gz KOHSZRRMMZLLGS-GFCCVEGCSA-N 1 2 321.406 0.876 40 0 DCABLO CCCCc1[nH]c(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)c[nH+]1 ZINC000257273411 203001173 /nfs/dbraw/zinc/00/11/73/203001173.db2.gz NGMBIYARZZVEAU-CHWSQXEVSA-N 1 2 310.398 0.060 40 0 DCABLO CCCCc1[nH]cc(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)[nH+]1 ZINC000257273411 203001176 /nfs/dbraw/zinc/00/11/76/203001176.db2.gz NGMBIYARZZVEAU-CHWSQXEVSA-N 1 2 310.398 0.060 40 0 DCABLO CN(C[C@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)c1cnn(C)c1 ZINC000257305835 203029402 /nfs/dbraw/zinc/02/94/02/203029402.db2.gz SRTIWBDOTSLYFO-MRXNPFEDSA-N 1 2 315.377 0.529 40 0 DCABLO Cn1ccc(NC(=O)C[NH+]2CCC(Oc3cnccn3)CC2)n1 ZINC000019658882 182135188 /nfs/dbraw/zinc/13/51/88/182135188.db2.gz DEYAKPHFILJTGM-UHFFFAOYSA-N 1 2 316.365 0.692 40 0 DCABLO CCCCCC(=O)N[C@H]1CO[C@@H](C[NH+]2CCOCC2)[C@@H]1O ZINC000514288428 257216237 /nfs/dbraw/zinc/21/62/37/257216237.db2.gz DZTKMIDRJLVKCT-KCQAQPDRSA-N 1 2 300.399 0.143 40 0 biogenic,in-vitro DCABLO CSc1nc2ncc(C(=O)N3CC[NH+](C)CC3)c(C)n2n1 ZINC000054670911 395903869 /nfs/dbraw/zinc/90/38/69/395903869.db2.gz STHNHOLVCUTWMA-UHFFFAOYSA-N 1 2 306.395 0.542 40 0 DCABLO COc1ncccc1CN1Cc2c[nH+]cn2[C@@H](C(=O)N(C)C)C1 ZINC000248047406 395982172 /nfs/dbraw/zinc/98/21/72/395982172.db2.gz WVOJXMDSCOCHTR-CQSZACIVSA-N 1 2 315.377 0.932 40 0 DCABLO CNC(=O)[C@@H]1COC2(C[NH+](Cc3sccc3C)C2)CN1C ZINC000248092646 395982768 /nfs/dbraw/zinc/98/27/68/395982768.db2.gz VVMUWDOOLJWPRH-LBPRGKRZSA-N 1 2 309.435 0.688 40 0 DCABLO CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1[nH+]ccn1C ZINC000257250790 396043376 /nfs/dbraw/zinc/04/33/76/396043376.db2.gz JOABRLUARDLIHF-HNNXBMFYSA-N 1 2 300.366 0.447 40 0 DCABLO Cc1nonc1CC(=O)NC[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257265010 396045585 /nfs/dbraw/zinc/04/55/85/396045585.db2.gz LWXMAXKLRPIOML-HNNXBMFYSA-N 1 2 317.349 0.073 40 0 DCABLO Cn1cc[nH+]c1CN1C[C@H]2CN(C(=O)C3CC3)CCN2C1=O ZINC000077266410 396216727 /nfs/dbraw/zinc/21/67/27/396216727.db2.gz ZEPRBYKOPHTFIC-GFCCVEGCSA-N 1 2 303.366 0.279 40 0 biogenic,in-vitro DCABLO COC[C@@]1(CC(=O)N(C)C)C[N@H+](Cc2c(C)cnn2C)CCO1 ZINC000585275262 396642763 /nfs/dbraw/zinc/64/27/63/396642763.db2.gz BLBGXSAOUWOZML-MRXNPFEDSA-N 1 2 324.425 0.424 40 0 DCABLO COC[C@@]1(CC(=O)N(C)C)C[N@@H+](Cc2c(C)cnn2C)CCO1 ZINC000585275262 396642767 /nfs/dbraw/zinc/64/27/67/396642767.db2.gz BLBGXSAOUWOZML-MRXNPFEDSA-N 1 2 324.425 0.424 40 0 DCABLO COC[C@]1(CC(=O)N(C)C)C[N@H+](Cc2c[nH]nc2C)CCO1 ZINC000585275649 396642856 /nfs/dbraw/zinc/64/28/56/396642856.db2.gz HRJAIOHUZVYJJF-HNNXBMFYSA-N 1 2 310.398 0.414 40 0 DCABLO COC[C@]1(CC(=O)N(C)C)C[N@@H+](Cc2c[nH]nc2C)CCO1 ZINC000585275649 396642858 /nfs/dbraw/zinc/64/28/58/396642858.db2.gz HRJAIOHUZVYJJF-HNNXBMFYSA-N 1 2 310.398 0.414 40 0 DCABLO CNC(=O)C[C@]1(COC)C[N@H+](Cc2c(C)cnn2C)CCO1 ZINC000585276847 396644111 /nfs/dbraw/zinc/64/41/11/396644111.db2.gz RVIFEESDGGWKRQ-OAHLLOKOSA-N 1 2 310.398 0.082 40 0 DCABLO CNC(=O)C[C@]1(COC)C[N@@H+](Cc2c(C)cnn2C)CCO1 ZINC000585276847 396644114 /nfs/dbraw/zinc/64/41/14/396644114.db2.gz RVIFEESDGGWKRQ-OAHLLOKOSA-N 1 2 310.398 0.082 40 0 DCABLO CO[C@@H]1CN(C(=O)/C=C/C[NH+]2CCOCC2)CC[C@]12CCCO2 ZINC000585290798 396647344 /nfs/dbraw/zinc/64/73/44/396647344.db2.gz GAMKLGZHEOTGOK-NDQLNCGMSA-N 1 2 324.421 0.671 40 0 DCABLO Cn1cc(C[N@@H+]2CCO[C@H](CCc3cc(=O)[nH]cn3)C2)cn1 ZINC000257325068 416335260 /nfs/dbraw/zinc/33/52/60/416335260.db2.gz WRHLDZNJALJUFT-CQSZACIVSA-N 1 2 303.366 0.749 40 0 DCABLO Cn1cc(C[N@H+]2CCO[C@H](CCc3cc(=O)[nH]cn3)C2)cn1 ZINC000257325068 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ZINC000096217242 395749851 /nfs/dbraw/zinc/74/98/51/395749851.db2.gz KGOXOGUBGIYPDW-QLFBSQMISA-N 1 2 305.378 0.956 40 0 DCABLO COc1ccc(F)cc1S(=O)(=O)NCCCn1cc[nH+]c1 ZINC000101370764 395764187 /nfs/dbraw/zinc/76/41/87/395764187.db2.gz HJUVGABASQWXDJ-UHFFFAOYSA-O 1 2 314.362 0.819 40 0 DCABLO COc1ccc(C(=O)C[NH2+][C@H]2CCS(=O)(=O)C2)cc1OC ZINC000049926866 395834697 /nfs/dbraw/zinc/83/46/97/395834697.db2.gz NBOJJRPSKYXUAB-NSHDSACASA-N 1 2 313.375 0.663 40 0 DCABLO CN(C)C(=O)CO[C@H]1CCOC2(C[NH+](Cc3cccnc3)C2)C1 ZINC000248049928 395982423 /nfs/dbraw/zinc/98/24/23/395982423.db2.gz XFTCZMSKFISUMS-HNNXBMFYSA-N 1 2 319.405 0.920 40 0 DCABLO Cc1cnn(CC(=O)NC[C@@]2(O)CCN(c3cccc[nH+]3)C2)c1 ZINC000257206679 396037103 /nfs/dbraw/zinc/03/71/03/396037103.db2.gz BEMRHDGPFVUTEH-INIZCTEOSA-N 1 2 315.377 0.344 40 0 DCABLO COCCN1C(=O)CO[C@H]2C[N@@H+](Cc3cccc(F)c3)C[C@@H]21 ZINC000257244848 396042483 /nfs/dbraw/zinc/04/24/83/396042483.db2.gz INBGBJSRNUCFJM-GJZGRUSLSA-N 1 2 308.353 0.884 40 0 DCABLO COCCN1C(=O)CO[C@H]2C[N@H+](Cc3cccc(F)c3)C[C@@H]21 ZINC000257244848 396042486 /nfs/dbraw/zinc/04/24/86/396042486.db2.gz INBGBJSRNUCFJM-GJZGRUSLSA-N 1 2 308.353 0.884 40 0 DCABLO Cc1nc2sccn2c1C[N@@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257257892 396044590 /nfs/dbraw/zinc/04/45/90/396044590.db2.gz KRNAEMFSVCTLQQ-CMPLNLGQSA-N 1 2 306.391 0.794 40 0 DCABLO Cc1nc2sccn2c1C[N@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257257892 396044595 /nfs/dbraw/zinc/04/45/95/396044595.db2.gz KRNAEMFSVCTLQQ-CMPLNLGQSA-N 1 2 306.391 0.794 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)CC(C)C)C2)C[N@@H+]1CC1CC1 ZINC000575405456 397313770 /nfs/dbraw/zinc/31/37/70/397313770.db2.gz SOCGICIEMGKKNE-AWEZNQCLSA-N 1 2 323.437 0.470 40 0 DCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)CC(C)C)C2)C[N@H+]1CC1CC1 ZINC000575405456 397313774 /nfs/dbraw/zinc/31/37/74/397313774.db2.gz SOCGICIEMGKKNE-AWEZNQCLSA-N 1 2 323.437 0.470 40 0 DCABLO Cc1ccc2nsnc2c1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035896993 292399887 /nfs/dbraw/zinc/39/98/87/292399887.db2.gz BHZNPMHJPUQQRW-UHFFFAOYSA-N 1 2 312.420 0.936 40 0 DCABLO Cc1cc(=O)[nH]c([C@@H]2C[N@H+](CC3(O)CCOCC3)CCO2)n1 ZINC000257333089 416335311 /nfs/dbraw/zinc/33/53/11/416335311.db2.gz YABXVJRNTMNZAD-LBPRGKRZSA-N 1 2 309.366 0.405 40 0 DCABLO Cc1cc(=O)[nH]c([C@@H]2C[N@@H+](CC3(O)CCOCC3)CCO2)n1 ZINC000257333089 416335312 /nfs/dbraw/zinc/33/53/12/416335312.db2.gz YABXVJRNTMNZAD-LBPRGKRZSA-N 1 2 309.366 0.405 40 0 DCABLO Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnn3cccnc23)[nH+]1 ZINC000257324582 416335401 /nfs/dbraw/zinc/33/54/01/416335401.db2.gz WPIAHBVDEOJPGK-LBPRGKRZSA-N 1 2 312.333 0.975 40 0 DCABLO C[NH+](C)CC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257312525 289072849 /nfs/dbraw/zinc/07/28/49/289072849.db2.gz UOJFHNMXCSFORZ-UHFFFAOYSA-N 1 2 303.366 0.703 40 0 DCABLO CCn1cc(CN2Cc3c[nH+]cn3[C@H](C(=O)N(C)C)C2)cn1 ZINC000306127622 231085103 /nfs/dbraw/zinc/08/51/03/231085103.db2.gz GDQNLVYLZJTETJ-AWEZNQCLSA-N 1 2 302.382 0.745 40 0 DCABLO CN(C)c1nccnc1[C@@H]1CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000257322254 282328857 /nfs/dbraw/zinc/32/88/57/282328857.db2.gz WFEXIBSIOUHZED-LBPRGKRZSA-N 1 2 316.365 0.339 40 0 DCABLO C[NH+]1CCN(C(=O)CSc2n[nH]c(-c3ccco3)n2)CC1 ZINC000408558575 530068371 /nfs/dbraw/zinc/06/83/71/530068371.db2.gz UXCDDKMDKNZYPT-UHFFFAOYSA-N 1 2 307.379 0.931 40 0 DCABLO C[NH+]1CCN(C(=O)CSc2nc(-c3ccco3)n[nH]2)CC1 ZINC000408558575 530068372 /nfs/dbraw/zinc/06/83/72/530068372.db2.gz UXCDDKMDKNZYPT-UHFFFAOYSA-N 1 2 307.379 0.931 40 0 DCABLO O=C(C1CCC(F)(F)CC1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257276292 203004211 /nfs/dbraw/zinc/00/42/11/203004211.db2.gz NTCUHQDITOIWTL-CHWSQXEVSA-N 1 2 318.364 0.716 40 0 DCABLO O=C(Cn1cc[nH+]c1)N1CCO[C@H](CCc2ccncn2)C1 ZINC000257295445 203021724 /nfs/dbraw/zinc/02/17/24/203021724.db2.gz QYHOXBKPUXKYQH-CQSZACIVSA-N 1 2 301.350 0.533 40 0 DCABLO Cc1c[nH]c([C@@H]2COCCN2C(=O)Cn2nc(C)ccc2=O)[nH+]1 ZINC000257285097 203012596 /nfs/dbraw/zinc/01/25/96/203012596.db2.gz PFQIKFJQPXFMLD-LBPRGKRZSA-N 1 2 317.349 0.183 40 0 DCABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)CC3CCCC3)C[C@H]2O)CC1 ZINC000257335126 203057444 /nfs/dbraw/zinc/05/74/44/203057444.db2.gz YIUCOURKMIMYNF-HZPDHXFCSA-N 1 2 323.437 0.303 40 0 DCABLO CCCn1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc[nH+]c3)[C@@H]2O)n1 ZINC000257314380 203039255 /nfs/dbraw/zinc/03/92/55/203039255.db2.gz UWRQTCLFLKQISP-MRVWCRGKSA-N 1 2 303.366 0.984 40 0 DCABLO Cc1cn(C)c([C@H]2CCCN2C(=O)c2c[nH]c(=O)[nH]c2=O)[nH+]1 ZINC000257316410 203040430 /nfs/dbraw/zinc/04/04/30/203040430.db2.gz VFMCXPGBGCIXSW-SNVBAGLBSA-N 1 2 303.322 0.907 40 0 DCABLO CC(=O)N1CC[N@@H+](Cc2ccccc2F)C[C@H]1C(=O)N(C)C ZINC000257323235 203047267 /nfs/dbraw/zinc/04/72/67/203047267.db2.gz WJGQYCJCXYBKEA-HNNXBMFYSA-N 1 2 307.369 0.947 40 0 DCABLO CC(=O)N1CC[N@H+](Cc2ccccc2F)C[C@H]1C(=O)N(C)C ZINC000257323235 203047268 /nfs/dbraw/zinc/04/72/68/203047268.db2.gz WJGQYCJCXYBKEA-HNNXBMFYSA-N 1 2 307.369 0.947 40 0 DCABLO CC(=O)NCc1ccnc([C@@H]2CN(Cc3c[nH+]c[nH]3)CCO2)n1 ZINC000257344359 203066983 /nfs/dbraw/zinc/06/69/83/203066983.db2.gz ZWWUFEPTVRSIIV-AWEZNQCLSA-N 1 2 316.365 0.409 40 0 DCABLO CC(=O)NCc1ccnc([C@@H]2CN(Cc3c[nH]c[nH+]3)CCO2)n1 ZINC000257344359 203066987 /nfs/dbraw/zinc/06/69/87/203066987.db2.gz ZWWUFEPTVRSIIV-AWEZNQCLSA-N 1 2 316.365 0.409 40 0 DCABLO COC(=O)[C@]1(C)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000245230645 533627374 /nfs/dbraw/zinc/62/73/74/533627374.db2.gz VRNUMPUGSANNOM-IPJQOSJUSA-N 1 2 316.357 0.802 40 0 DCABLO CCNC(=O)N1CCN2C(=O)N(Cc3[nH+]ccn3C)C[C@H]2C1 ZINC000085436126 395700173 /nfs/dbraw/zinc/70/01/73/395700173.db2.gz YBBAMKPXUMGTIS-LLVKDONJSA-N 1 2 306.370 0.071 40 0 biogenic,in-vitro DCABLO Cn1cc(C[N@@H+]2CCn3c(CNC(=O)C4CC4)cnc3C2)cn1 ZINC000096201168 395748846 /nfs/dbraw/zinc/74/88/46/395748846.db2.gz CXBCOPCTSDTXRP-UHFFFAOYSA-N 1 2 314.393 0.659 40 0 DCABLO Cn1cc(C[N@H+]2CCn3c(CNC(=O)C4CC4)cnc3C2)cn1 ZINC000096201168 395748847 /nfs/dbraw/zinc/74/88/47/395748847.db2.gz CXBCOPCTSDTXRP-UHFFFAOYSA-N 1 2 314.393 0.659 40 0 DCABLO C[C@H]1c2[nH+]cc(Cn3cncn3)n2CCN1C(=O)c1cnccn1 ZINC000096062105 395742029 /nfs/dbraw/zinc/74/20/29/395742029.db2.gz SXOVPIPWNYXEJY-NSHDSACASA-N 1 2 324.348 0.530 40 0 DCABLO O=C([O-])C[N@@H+]1CCOC[C@@]2(C[C@@H](CNc3cccc[nH+]3)CO2)C1 ZINC000096078542 395743499 /nfs/dbraw/zinc/74/34/99/395743499.db2.gz VPCCKQLHEIVFQD-XJKSGUPXSA-N 1 2 321.377 0.686 40 0 DCABLO O=C([O-])C[N@H+]1CCOC[C@@]2(C[C@@H](CNc3cccc[nH+]3)CO2)C1 ZINC000096078542 395743501 /nfs/dbraw/zinc/74/35/01/395743501.db2.gz VPCCKQLHEIVFQD-XJKSGUPXSA-N 1 2 321.377 0.686 40 0 DCABLO COCC(=O)N1CCOC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000096202276 395749449 /nfs/dbraw/zinc/74/94/49/395749449.db2.gz NDBZICBQSCDTKM-MRXNPFEDSA-N 1 2 305.378 0.783 40 0 DCABLO CN(C)C(=O)CO[C@H]1CCOC2(C[NH+](Cc3ccccn3)C2)C1 ZINC000247993519 395981716 /nfs/dbraw/zinc/98/17/16/395981716.db2.gz MCAMYOFAJXECIO-HNNXBMFYSA-N 1 2 319.405 0.920 40 0 DCABLO CNc1cc([C@H]2CCCN2C(=O)Cn2cc(CO)nn2)cc[nH+]1 ZINC000257210086 396037646 /nfs/dbraw/zinc/03/76/46/396037646.db2.gz BTCHPLYCRGZUBV-CYBMUJFWSA-N 1 2 316.365 0.571 40 0 DCABLO OCc1cc(CC2([NH2+]Cc3cccc4c3OCO4)COC2)no1 ZINC000067898074 396038248 /nfs/dbraw/zinc/03/82/48/396038248.db2.gz PUPZVFVRGSJRAM-UHFFFAOYSA-N 1 2 318.329 0.997 40 0 biogenic,in-vitro DCABLO NC(=O)C[N@@H+]1CCC[C@H](c2cncc(Nc3cnccn3)n2)C1 ZINC000257216462 396038738 /nfs/dbraw/zinc/03/87/38/396038738.db2.gz CUPJEIUPZKTDMX-NSHDSACASA-N 1 2 313.365 0.675 40 0 DCABLO NC(=O)C[N@H+]1CCC[C@H](c2cncc(Nc3cnccn3)n2)C1 ZINC000257216462 396038741 /nfs/dbraw/zinc/03/87/41/396038741.db2.gz CUPJEIUPZKTDMX-NSHDSACASA-N 1 2 313.365 0.675 40 0 DCABLO O=C(Cc1cccc(F)c1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257246138 396042678 /nfs/dbraw/zinc/04/26/78/396042678.db2.gz ISQDZFGVPMXPLQ-HUUCEWRRSA-N 1 2 308.353 0.272 40 0 DCABLO O=C(Cc1c[nH+]c[nH]1)N1CC[C@](O)(COc2ccccc2)C1 ZINC000585276906 396643954 /nfs/dbraw/zinc/64/39/54/396643954.db2.gz KJCDVNZWNSMNSO-MRXNPFEDSA-N 1 2 301.346 0.995 40 0 DCABLO CC1(C)C[C@]2(CCCN2C(=O)Cn2cc[nH+]c2)[C@H](CC(N)=O)O1 ZINC000585287927 396646738 /nfs/dbraw/zinc/64/67/38/396646738.db2.gz IGKCMTKSBUOQKR-BLLLJJGKSA-N 1 2 320.393 0.687 40 0 DCABLO CO[C@H]1CCN(C(=O)C=Cc2c[nH]c[nH+]2)CC[C@@H]1CC(N)=O ZINC000585288455 396647318 /nfs/dbraw/zinc/64/73/18/396647318.db2.gz AXHSEGIQNWXBPN-KTTDLOKESA-N 1 2 306.366 0.552 40 0 DCABLO CNC(=O)[C@H]1COC2(CN(Cc3ccco3)C2)C[N@@H+]1CC1CC1 ZINC000585109227 396640032 /nfs/dbraw/zinc/64/00/32/396640032.db2.gz DDOMQNSPWLNVFU-OAHLLOKOSA-N 1 2 319.405 0.691 40 0 DCABLO CNC(=O)[C@H]1COC2(CN(Cc3ccco3)C2)C[N@H+]1CC1CC1 ZINC000585109227 396640033 /nfs/dbraw/zinc/64/00/33/396640033.db2.gz DDOMQNSPWLNVFU-OAHLLOKOSA-N 1 2 319.405 0.691 40 0 DCABLO O=C(N1CC[NH+](CCO)CC1)C1(c2ccccc2)CCOCC1 ZINC000027249082 415168629 /nfs/dbraw/zinc/16/86/29/415168629.db2.gz XVQOAHURHLNHSO-UHFFFAOYSA-N 1 2 318.417 0.871 40 0 DCABLO COCCNC(=O)[C@@H]1C[C@@H]2CC[N@H+](Cc3cc(C)on3)C[C@H]2O1 ZINC000096042925 415573470 /nfs/dbraw/zinc/57/34/70/415573470.db2.gz KMDCUXSKSQYMNB-AEGPPILISA-N 1 2 323.393 0.725 40 0 DCABLO COCCNC(=O)[C@@H]1C[C@@H]2CC[N@@H+](Cc3cc(C)on3)C[C@H]2O1 ZINC000096042925 415573473 /nfs/dbraw/zinc/57/34/73/415573473.db2.gz KMDCUXSKSQYMNB-AEGPPILISA-N 1 2 323.393 0.725 40 0 DCABLO CO[C@@H]1CCCC[C@@H](NC(=O)C[N@H+](C)Cc2cccnc2)[C@H]1O ZINC000257276232 203004569 /nfs/dbraw/zinc/00/45/69/203004569.db2.gz NSXLRKBJRIAUOJ-BFYDXBDKSA-N 1 2 321.421 0.948 40 0 DCABLO CO[C@@H]1CCCC[C@@H](NC(=O)C[N@@H+](C)Cc2cccnc2)[C@H]1O ZINC000257276232 203004573 /nfs/dbraw/zinc/00/45/73/203004573.db2.gz NSXLRKBJRIAUOJ-BFYDXBDKSA-N 1 2 321.421 0.948 40 0 DCABLO Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257303792 203027650 /nfs/dbraw/zinc/02/76/50/203027650.db2.gz SISYPWBFRPFRNR-MGPQQGTHSA-N 1 2 303.366 0.810 40 0 DCABLO CNC(=O)[C@@H]1CN(C(=O)CCN(C)c2ccc(F)cc2)CC[NH2+]1 ZINC000257327119 203051749 /nfs/dbraw/zinc/05/17/49/203051749.db2.gz XAAYPMFGRBDXMC-AWEZNQCLSA-N 1 2 322.384 0.198 40 0 DCABLO CN(C[C@@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)c1cn(C)cn1 ZINC000257311067 203037176 /nfs/dbraw/zinc/03/71/76/203037176.db2.gz UHUOJXLPTPFIGS-INIZCTEOSA-N 1 2 315.377 0.529 40 0 DCABLO Cc1cc(C)n2nc(C(=O)NC[C@@H](C)[NH+]3CCOCC3)nc2n1 ZINC000019719856 182138085 /nfs/dbraw/zinc/13/80/85/182138085.db2.gz DSXYMBVZSXLDTA-GFCCVEGCSA-N 1 2 318.381 0.192 40 0 DCABLO CC[NH+]1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12 ZINC000514290136 257215442 /nfs/dbraw/zinc/21/54/42/257215442.db2.gz UIFRMHJCCKYFBF-HUUCEWRRSA-N 1 2 316.405 0.047 40 0 biogenic,in-vitro DCABLO Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC(N)=O)CC1 ZINC000012221689 395687244 /nfs/dbraw/zinc/68/72/44/395687244.db2.gz KBBYBVUJMFTQMS-UHFFFAOYSA-N 1 2 315.377 0.391 40 0 DCABLO Cn1ccnc1CN1C[C@@H]2COC[C@@H]([NH+]3CCOCC3)[C@@H]2C1 ZINC000096186824 395748017 /nfs/dbraw/zinc/74/80/17/395748017.db2.gz GYXDTULPKJLRKG-RBSFLKMASA-N 1 2 306.410 0.199 40 0 DCABLO COCC(=O)N1CCC2(CC1)C[N@H+](Cc1cccnc1)CCO2 ZINC000096048944 395740980 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O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ncc[nH]2)[C@@H]1O)c1ccccc1 ZINC000077264354 396216480 /nfs/dbraw/zinc/21/64/80/396216480.db2.gz ZXLNCORCMNYVQR-NFAWXSAZSA-N 1 2 316.361 0.058 40 0 biogenic,in-vitro DCABLO Cn1c[nH+]c2c1C[C@@H](CO)N(C(=O)COc1ccc(F)cc1)C2 ZINC000585095006 396638353 /nfs/dbraw/zinc/63/83/53/396638353.db2.gz ZAXVZCLSOUCACN-LBPRGKRZSA-N 1 2 319.336 0.884 40 0 DCABLO O=C(N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1cccc(F)c1O ZINC000257270051 416335063 /nfs/dbraw/zinc/33/50/63/416335063.db2.gz MSOWBMZGOVOWQD-UMVBOHGHSA-N 1 2 324.352 0.485 40 0 DCABLO NC(=O)C[N@@H+]1CCC[C@@H](c2cncc(Nc3ncccn3)n2)C1 ZINC000072360940 191131896 /nfs/dbraw/zinc/13/18/96/191131896.db2.gz BMPHKGZXQHBVKD-LLVKDONJSA-N 1 2 313.365 0.675 40 0 DCABLO NC(=O)C[N@H+]1CCC[C@@H](c2cncc(Nc3ncccn3)n2)C1 ZINC000072360940 191131898 /nfs/dbraw/zinc/13/18/98/191131898.db2.gz BMPHKGZXQHBVKD-LLVKDONJSA-N 1 2 313.365 0.675 40 0 DCABLO Cn1cc[nH+]c1CN1CCO[C@@H](c2ccc(C(N)=O)cn2)C1 ZINC000072388014 191146826 /nfs/dbraw/zinc/14/68/26/191146826.db2.gz VBEYDUIBPSJPHR-CYBMUJFWSA-N 1 2 301.350 0.488 40 0 DCABLO Cc1cc(CC[C@@H]2CN(C(=O)Cn3cc[nH+]c3)CCO2)ncn1 ZINC000257276177 203004466 /nfs/dbraw/zinc/00/44/66/203004466.db2.gz NSQLFBWHGRBHEN-OAHLLOKOSA-N 1 2 315.377 0.842 40 0 DCABLO CC(=O)N[C@H]1c2cc(C)ccc2N(CC[NH+]2CCOCC2)C1=O ZINC000020567617 182233632 /nfs/dbraw/zinc/23/36/32/182233632.db2.gz KXPLUTCHIGLLEB-INIZCTEOSA-N 1 2 317.389 0.851 40 0 DCABLO Cn1cc[nH+]c1CN1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1 ZINC000085436225 395700517 /nfs/dbraw/zinc/70/05/17/395700517.db2.gz VMPNUKQWWXLIPV-CQSZACIVSA-N 1 2 319.409 0.521 40 0 biogenic,in-vitro DCABLO CC(=O)N1Cc2[nH+]ccn2C[C@@H](COCC(=O)N2CCCC2)C1 ZINC000096187939 395748054 /nfs/dbraw/zinc/74/80/54/395748054.db2.gz GUHALRGAKNJCEC-CQSZACIVSA-N 1 2 320.393 0.500 40 0 DCABLO C[C@@H](CNC(=O)c1ccc(-n2cccn2)nc1)[NH+]1CCOCC1 ZINC000046268544 395774188 /nfs/dbraw/zinc/77/41/88/395774188.db2.gz NMHMHTMVYOYPOM-ZDUSSCGKSA-N 1 2 315.377 0.718 40 0 DCABLO Cc1ncsc1C[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cscn2)C1 ZINC000257209579 396037978 /nfs/dbraw/zinc/03/79/78/396037978.db2.gz BQYKFIWHYPMDTI-MWLCHTKSSA-N 1 2 324.431 0.883 40 0 DCABLO Cc1ncsc1C[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cscn2)C1 ZINC000257209579 396037981 /nfs/dbraw/zinc/03/79/81/396037981.db2.gz BQYKFIWHYPMDTI-MWLCHTKSSA-N 1 2 324.431 0.883 40 0 DCABLO CCn1c[nH+]cc1CN1CCO[C@@](COC)(CC(=O)N(C)C)C1 ZINC000585277392 396643783 /nfs/dbraw/zinc/64/37/83/396643783.db2.gz VWVMZENEMZILSQ-INIZCTEOSA-N 1 2 324.425 0.599 40 0 DCABLO CO[C@H]1[C@H](C(=O)N(C)C)CC[C@H]1N(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000585288628 396647722 /nfs/dbraw/zinc/64/77/22/396647722.db2.gz FYLSJHCZCJFKPC-NUKRARLBSA-N 1 2 320.393 0.763 40 0 DCABLO CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585290420 396647809 /nfs/dbraw/zinc/64/78/09/396647809.db2.gz RAOPBHLQIQAFAY-VBCGWKPASA-N 1 2 315.377 0.853 40 0 DCABLO Cn1c[nH+]cc1C[N@@H+]1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1 ZINC000257331507 416335333 /nfs/dbraw/zinc/33/53/33/416335333.db2.gz XTDBPUNPGJKBTE-HUUCEWRRSA-N 1 2 317.345 0.742 40 0 DCABLO Cn1c[nH+]cc1C[N@H+]1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1 ZINC000257331507 416335334 /nfs/dbraw/zinc/33/53/34/416335334.db2.gz XTDBPUNPGJKBTE-HUUCEWRRSA-N 1 2 317.345 0.742 40 0 DCABLO CCOc1ccnc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)n1 ZINC000181690722 261115462 /nfs/dbraw/zinc/11/54/62/261115462.db2.gz XSGGDDPMNKLRHP-JTQLQIEISA-N 1 2 320.315 0.921 40 0 DCABLO CNc1cc([C@H]2CCCN2C(=O)CCn2cnnn2)cc[nH+]1 ZINC000257274062 203002363 /nfs/dbraw/zinc/00/23/63/203002363.db2.gz NJJMMIPQMCAAOX-GFCCVEGCSA-N 1 2 301.354 0.864 40 0 DCABLO Cc1[nH+]c2ccccn2c1CC(=O)NC1(CO)CCOCC1 ZINC000257321920 203045947 /nfs/dbraw/zinc/04/59/47/203045947.db2.gz WDVPVJPTVGLKNZ-UHFFFAOYSA-N 1 2 303.362 0.843 40 0 DCABLO O=C(Cn1cc[nH+]c1)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257328579 203050105 /nfs/dbraw/zinc/05/01/05/203050105.db2.gz XGHOONOKOBNXPT-LBPRGKRZSA-N 1 2 301.350 0.884 40 0 DCABLO CC1(C(N)=O)CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC1 ZINC000257338732 203061328 /nfs/dbraw/zinc/06/13/28/203061328.db2.gz YYSXZVKFRCBGNG-UHFFFAOYSA-N 1 2 313.361 0.995 40 0 DCABLO O=C(NCCC[NH+]1CCOCC1)c1cnc2ccccc2c1O ZINC000022234018 182314367 /nfs/dbraw/zinc/31/43/67/182314367.db2.gz FPEBSOXBNSFZGC-UHFFFAOYSA-N 1 2 315.373 0.980 40 0 DCABLO COCCNC(=O)CN1c2ccccc2C2=[NH+]CCCN2C1=O ZINC000012142789 395687069 /nfs/dbraw/zinc/68/70/69/395687069.db2.gz GFFAOMFYZKFHOA-UHFFFAOYSA-N 1 2 316.361 0.842 40 0 DCABLO Cc1sc(C(N)=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035784215 395721852 /nfs/dbraw/zinc/72/18/52/395721852.db2.gz WQCIQUKNFPSDLG-UHFFFAOYSA-N 1 2 303.409 0.092 40 0 DCABLO COc1ccc(O[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000027773764 395695467 /nfs/dbraw/zinc/69/54/67/395695467.db2.gz MVKAPVMYUKRGQY-CYBMUJFWSA-N 1 2 308.378 0.911 40 0 DCABLO COCC(=O)N1Cc2[nH+]ccn2C[C@@H](COc2cccnc2)C1 ZINC000096188024 395747779 /nfs/dbraw/zinc/74/77/79/395747779.db2.gz GLSKMKJQXHPJGU-CYBMUJFWSA-N 1 2 316.361 0.962 40 0 DCABLO O=C(c1ccc[nH]1)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C[C@@H]1CCCO1 ZINC000096246479 395751414 /nfs/dbraw/zinc/75/14/14/395751414.db2.gz JUCYJJQSSZUCPQ-CFVMTHIKSA-N 1 2 305.378 0.719 40 0 DCABLO O=C(c1ccc[nH]1)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C[C@@H]1CCCO1 ZINC000096246479 395751415 /nfs/dbraw/zinc/75/14/15/395751415.db2.gz JUCYJJQSSZUCPQ-CFVMTHIKSA-N 1 2 305.378 0.719 40 0 DCABLO Cc1ccc(C[N@@H+]2CCO[C@](C)(C(=O)N3CCOCC3)C2)cn1 ZINC000257221895 396040064 /nfs/dbraw/zinc/04/00/64/396040064.db2.gz DQZSLZRXFMBMSH-KRWDZBQOSA-N 1 2 319.405 0.840 40 0 DCABLO Cc1ccc(C[N@H+]2CCO[C@](C)(C(=O)N3CCOCC3)C2)cn1 ZINC000257221895 396040066 /nfs/dbraw/zinc/04/00/66/396040066.db2.gz DQZSLZRXFMBMSH-KRWDZBQOSA-N 1 2 319.405 0.840 40 0 DCABLO Cc1cc(N2CCOC[C@@H](Cc3cc(=O)[nH]cn3)C2)nc[nH+]1 ZINC000257230576 396041213 /nfs/dbraw/zinc/04/12/13/396041213.db2.gz GCXIWBMPNXITMK-LBPRGKRZSA-N 1 2 301.350 0.976 40 0 DCABLO O=C(NC[C@]1(O)CCCN(c2cccc[nH+]2)C1)C1CCOCC1 ZINC000257245545 396042669 /nfs/dbraw/zinc/04/26/69/396042669.db2.gz IQAOWHLQCOZAHM-QGZVFWFLSA-N 1 2 319.405 0.956 40 0 DCABLO CS(=O)(=O)c1c[nH]nc1C[C@@H]1CCCN(Cc2c[nH+]c[nH]2)C1 ZINC000257267785 396045640 /nfs/dbraw/zinc/04/56/40/396045640.db2.gz MISSNZYUYFZVAE-NSHDSACASA-N 1 2 323.422 0.991 40 0 DCABLO Cc1cn(C)c([C@@H]2CCCN(C(=O)Cn3cccnc3=O)C2)[nH+]1 ZINC000257269897 396046279 /nfs/dbraw/zinc/04/62/79/396046279.db2.gz MRWTZRSXYMRFPL-CYBMUJFWSA-N 1 2 315.377 0.691 40 0 DCABLO CC(=O)N[C@H]1CCC[N@H+](CC(N)=O)[C@H]1Cc1ccc(F)cc1 ZINC000585269305 396643179 /nfs/dbraw/zinc/64/31/79/396643179.db2.gz OSLZQLQYBRCPRS-GJZGRUSLSA-N 1 2 307.369 0.823 40 0 DCABLO CC(=O)N[C@H]1CCC[N@@H+](CC(N)=O)[C@H]1Cc1ccc(F)cc1 ZINC000585269305 396643182 /nfs/dbraw/zinc/64/31/82/396643182.db2.gz OSLZQLQYBRCPRS-GJZGRUSLSA-N 1 2 307.369 0.823 40 0 DCABLO CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000585287899 396646596 /nfs/dbraw/zinc/64/65/96/396646596.db2.gz GWBQYKVBBLWFBO-GNWIYXJHSA-N 1 2 323.393 0.276 40 0 DCABLO CCOC[C@@H]1Cc2c([nH+]cn2C)CN1C(=O)Cc1ccn(C)n1 ZINC000585094900 396638208 /nfs/dbraw/zinc/63/82/08/396638208.db2.gz SUSWYUCRBAVIHO-ZDUSSCGKSA-N 1 2 317.393 0.686 40 0 DCABLO CC(=O)N1C[C@@H]2COCCN2C2(C[NH+](Cc3cccnc3)C2)C1 ZINC000604381838 397638962 /nfs/dbraw/zinc/63/89/62/397638962.db2.gz RDUFRJUOAOZLLK-MRXNPFEDSA-N 1 2 316.405 0.199 40 0 biogenic,in-vitro DCABLO OCCNc1nc(NC[C@@H]2CCCO2)cc(-c2ccncc2)[nH+]1 ZINC000329028350 416144350 /nfs/dbraw/zinc/14/43/50/416144350.db2.gz PUGWGIFXFYMKQX-ZDUSSCGKSA-N 1 2 315.377 0.378 40 0 DCABLO OCCNc1nc(NC[C@@H]2CCCO2)cc(-c2ccccc2)[nH+]1 ZINC000329062419 416146380 /nfs/dbraw/zinc/14/63/80/416146380.db2.gz WYAFSODLWQQVIC-AWEZNQCLSA-N 1 2 314.389 0.983 40 0 DCABLO OCCNc1nc(NCc2cccnc2)cc(-c2ccncc2)[nH+]1 ZINC000329050614 416146653 /nfs/dbraw/zinc/14/66/53/416146653.db2.gz UTVUZXDAVNAUFM-UHFFFAOYSA-N 1 2 322.372 0.794 40 0 DCABLO Cc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCOCC3)C2)cc1F ZINC000257229080 416334871 /nfs/dbraw/zinc/33/48/71/416334871.db2.gz FWPUHVNWCDPDSV-HUUCEWRRSA-N 1 2 308.353 0.652 40 0 DCABLO Cc1cnc(C(=O)N2CC[C@H](O)[C@@H](n3cc[nH+]c3)CC2)cn1 ZINC000257324622 416335384 /nfs/dbraw/zinc/33/53/84/416335384.db2.gz WPMOUUSVXFKTDF-KBPBESRZSA-N 1 2 301.350 0.820 40 0 DCABLO CS(=O)(=O)c1c[nH]nc1[C@H]1CCCN(Cc2c[nH+]c[nH]2)C1 ZINC000257306240 203030158 /nfs/dbraw/zinc/03/01/58/203030158.db2.gz STKLSKIEBPTWCP-JTQLQIEISA-N 1 2 309.395 0.916 40 0 DCABLO CS(=O)(=O)c1c[nH]nc1[C@H]1CCCN(Cc2c[nH]c[nH+]2)C1 ZINC000257306240 203030161 /nfs/dbraw/zinc/03/01/61/203030161.db2.gz STKLSKIEBPTWCP-JTQLQIEISA-N 1 2 309.395 0.916 40 0 DCABLO Cc1noc(C)c1CCC(=O)N1CC[N@@H+](C(C)C)[C@@H](C(N)=O)C1 ZINC000257335011 203056040 /nfs/dbraw/zinc/05/60/40/203056040.db2.gz YIHQWKFSMZPHKF-CQSZACIVSA-N 1 2 322.409 0.631 40 0 DCABLO Cc1noc(C)c1CCC(=O)N1CC[N@H+](C(C)C)[C@@H](C(N)=O)C1 ZINC000257335011 203056042 /nfs/dbraw/zinc/05/60/42/203056042.db2.gz YIHQWKFSMZPHKF-CQSZACIVSA-N 1 2 322.409 0.631 40 0 DCABLO Cc1nc(CC(=O)N2CC[N@@H+](C(C)C)[C@@H](C(N)=O)C2)cs1 ZINC000257333362 203056261 /nfs/dbraw/zinc/05/62/61/203056261.db2.gz YBGMBGFSIKAAST-GFCCVEGCSA-N 1 2 310.423 0.401 40 0 DCABLO Cc1nc(CC(=O)N2CC[N@H+](C(C)C)[C@@H](C(N)=O)C2)cs1 ZINC000257333362 203056263 /nfs/dbraw/zinc/05/62/63/203056263.db2.gz YBGMBGFSIKAAST-GFCCVEGCSA-N 1 2 310.423 0.401 40 0 DCABLO CN(C)c1nccnc1[C@H]1CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000257322253 203046892 /nfs/dbraw/zinc/04/68/92/203046892.db2.gz WFEXIBSIOUHZED-GFCCVEGCSA-N 1 2 316.365 0.339 40 0 DCABLO C[C@@H]1c2[nH+]cc(Cn3cncn3)n2CCN1C(=O)c1cnccn1 ZINC000096062104 193514434 /nfs/dbraw/zinc/51/44/34/193514434.db2.gz SXOVPIPWNYXEJY-LLVKDONJSA-N 1 2 324.348 0.530 40 0 DCABLO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(c2ccccc2O)=NO1 ZINC000019347983 182117714 /nfs/dbraw/zinc/11/77/14/182117714.db2.gz GTIIMKKOPYMICJ-HNNXBMFYSA-N 1 2 319.361 0.334 40 0 DCABLO C/C=C/C(=O)OCCN1CC[NH+](CCOC(=O)/C=C/C)CC1 ZINC000019369342 182119677 /nfs/dbraw/zinc/11/96/77/182119677.db2.gz WWISGWIJCZCZFE-GGWOSOGESA-N 1 2 310.394 0.843 40 0 DCABLO CN(C)C(=O)[C@@]1(C)C[N@H+](Cc2cnc(N(C)C)nc2)CCO1 ZINC000019746862 182142262 /nfs/dbraw/zinc/14/22/62/182142262.db2.gz MYYIQFYCQDIJLH-OAHLLOKOSA-N 1 2 307.398 0.222 40 0 DCABLO CN(C)C(=O)[C@@]1(C)C[N@@H+](Cc2cnc(N(C)C)nc2)CCO1 ZINC000019746862 182142264 /nfs/dbraw/zinc/14/22/64/182142264.db2.gz MYYIQFYCQDIJLH-OAHLLOKOSA-N 1 2 307.398 0.222 40 0 DCABLO O=C([O-])C[N@@H+]1CCOC[C@]2(C[C@@H](CNc3cccc[nH+]3)CO2)C1 ZINC000096078540 395743288 /nfs/dbraw/zinc/74/32/88/395743288.db2.gz VPCCKQLHEIVFQD-BBRMVZONSA-N 1 2 321.377 0.686 40 0 DCABLO O=C([O-])C[N@H+]1CCOC[C@]2(C[C@@H](CNc3cccc[nH+]3)CO2)C1 ZINC000096078540 395743289 /nfs/dbraw/zinc/74/32/89/395743289.db2.gz VPCCKQLHEIVFQD-BBRMVZONSA-N 1 2 321.377 0.686 40 0 DCABLO NC(=O)[C@H]1CC(=O)N(c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000045957867 395769038 /nfs/dbraw/zinc/76/90/38/395769038.db2.gz PWTPXYWGZLVIMO-ZDUSSCGKSA-N 1 2 303.362 0.357 40 0 DCABLO O=C(c1cccs1)N1CC[NH+](Cc2c[nH]c(=O)[nH]c2=O)CC1 ZINC000223810973 395856275 /nfs/dbraw/zinc/85/62/75/395856275.db2.gz SFJYAXSOPRACPT-UHFFFAOYSA-N 1 2 320.374 0.083 40 0 DCABLO CNC(=O)[C@@H]1COC2(C[NH+](Cc3ccccc3OC)C2)CN1C ZINC000248083236 395982460 /nfs/dbraw/zinc/98/24/60/395982460.db2.gz QOSQMDGICJVOTR-AWEZNQCLSA-N 1 2 319.405 0.326 40 0 DCABLO O=C(Cn1cc[nH+]c1)N1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1 ZINC000257212798 396037774 /nfs/dbraw/zinc/03/77/74/396037774.db2.gz CEZCCDDTVFKOEZ-ZDUSSCGKSA-N 1 2 317.349 0.239 40 0 DCABLO CNc1cc([C@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)nc(C)n1 ZINC000257244153 396042838 /nfs/dbraw/zinc/04/28/38/396042838.db2.gz IKDHDVANPQBQEL-CQSZACIVSA-N 1 2 319.409 0.822 40 0 DCABLO CNc1cc([C@H]2CCC[N@H+]2CC(=O)N2CCOCC2)nc(C)n1 ZINC000257244153 396042843 /nfs/dbraw/zinc/04/28/43/396042843.db2.gz IKDHDVANPQBQEL-CQSZACIVSA-N 1 2 319.409 0.822 40 0 DCABLO CO[C@@H]1COC[C@@H]([N@H+](C)CC(=O)N(C(C)C)C(C)C)[C@@H]1OC ZINC000585287708 396646775 /nfs/dbraw/zinc/64/67/75/396646775.db2.gz BRPZGGHLEQZLGU-FMKPAKJESA-N 1 2 316.442 0.992 40 0 DCABLO CO[C@@H]1COC[C@@H]([N@@H+](C)CC(=O)N(C(C)C)C(C)C)[C@@H]1OC ZINC000585287708 396646778 /nfs/dbraw/zinc/64/67/78/396646778.db2.gz BRPZGGHLEQZLGU-FMKPAKJESA-N 1 2 316.442 0.992 40 0 DCABLO CO[C@H]1CCN(C(=O)/C=C/C[NH+]2CCOCC2)C[C@@]12CCCO2 ZINC000585290346 396647733 /nfs/dbraw/zinc/64/77/33/396647733.db2.gz VDLMBOMGDBLNMX-FCSRKSAXSA-N 1 2 324.421 0.671 40 0 DCABLO C[NH+]1CC2(C1)CN(C(=O)Nc1ccccc1)C[C@@H]1COCCN12 ZINC000604381016 397638540 /nfs/dbraw/zinc/63/85/40/397638540.db2.gz BTHZVUWPVSCKJA-OAHLLOKOSA-N 1 2 316.405 0.919 40 0 biogenic,in-vitro DCABLO C[NH+]1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12 ZINC000604381795 397638928 /nfs/dbraw/zinc/63/89/28/397638928.db2.gz OUNXDNDPKQHZKE-CYBMUJFWSA-N 1 2 319.380 0.667 40 0 biogenic,in-vitro DCABLO CNC(=O)c1ccn([C@@H]2CCC[N@H+](Cc3cn(C)nn3)C2)n1 ZINC000328941658 159045202 /nfs/dbraw/zinc/04/52/02/159045202.db2.gz IEPQUYCSWMBRFS-GFCCVEGCSA-N 1 2 303.370 0.208 40 0 DCABLO CNC(=O)c1ccn([C@@H]2CCC[N@@H+](Cc3cn(C)nn3)C2)n1 ZINC000328941658 159045203 /nfs/dbraw/zinc/04/52/03/159045203.db2.gz IEPQUYCSWMBRFS-GFCCVEGCSA-N 1 2 303.370 0.208 40 0 DCABLO CN(C)C(=O)[C@H]1CN(C(=O)CCc2ccccc2)CC[N@@H+]1C ZINC000257286863 416334843 /nfs/dbraw/zinc/33/48/43/416334843.db2.gz PNJHBMZTPXPQDH-OAHLLOKOSA-N 1 2 303.406 0.850 40 0 DCABLO CN(C)C(=O)[C@H]1CN(C(=O)CCc2ccccc2)CC[N@H+]1C ZINC000257286863 416334844 /nfs/dbraw/zinc/33/48/44/416334844.db2.gz PNJHBMZTPXPQDH-OAHLLOKOSA-N 1 2 303.406 0.850 40 0 DCABLO CCN1CC[N@H+](C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230033 276193509 /nfs/dbraw/zinc/19/35/09/276193509.db2.gz YBFLEGGISJBZTH-UHFFFAOYSA-N 1 2 305.426 0.549 40 0 DCABLO CCN1CC[N@@H+](C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230033 276193510 /nfs/dbraw/zinc/19/35/10/276193510.db2.gz YBFLEGGISJBZTH-UHFFFAOYSA-N 1 2 305.426 0.549 40 0 DCABLO Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=[NH+][C@H]2c1ccco1 ZINC000104279846 280305829 /nfs/dbraw/zinc/30/58/29/280305829.db2.gz QAVYULVCDBHXHM-CYBMUJFWSA-N 1 2 315.333 0.805 40 0 DCABLO 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ZINC000257242575 396042360 /nfs/dbraw/zinc/04/23/60/396042360.db2.gz IDDZQLXPIVAAII-ZIAGYGMSSA-N 1 2 301.350 0.088 40 0 DCABLO Cc1ccc(C[N@H+]2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)cn1 ZINC000257242575 396042365 /nfs/dbraw/zinc/04/23/65/396042365.db2.gz IDDZQLXPIVAAII-ZIAGYGMSSA-N 1 2 301.350 0.088 40 0 DCABLO O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(Cn2cc[nH+]c2)C1 ZINC000585290928 396647362 /nfs/dbraw/zinc/64/73/62/396647362.db2.gz XZYLZMIXCSGDTK-ZBFHGGJFSA-N 1 2 301.346 0.521 40 0 DCABLO COCCNC(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2c[nH+]cn21 ZINC000585095982 396638557 /nfs/dbraw/zinc/63/85/57/396638557.db2.gz WHSRVHMFKKGLAN-ZDUSSCGKSA-N 1 2 306.366 0.329 40 0 DCABLO C1CCN(c2nc(N3CCOCC3)nc(N3CCCC3)[nH+]2)C1 ZINC000005255874 415132908 /nfs/dbraw/zinc/13/29/08/415132908.db2.gz YSKMUFGXKNCVBI-UHFFFAOYSA-N 1 2 304.398 0.909 40 0 DCABLO C1CCN(c2nc(N3CCCC3)[nH+]c(N3CCOCC3)n2)C1 ZINC000005255874 415132915 /nfs/dbraw/zinc/13/29/15/415132915.db2.gz YSKMUFGXKNCVBI-UHFFFAOYSA-N 1 2 304.398 0.909 40 0 DCABLO O=C(Cn1cc[nH+]c1)N1CCOC[C@H](Cc2ccccn2)C1 ZINC000072388179 415414116 /nfs/dbraw/zinc/41/41/16/415414116.db2.gz ZLUZBEMTSNYZGM-CQSZACIVSA-N 1 2 300.362 0.996 40 0 DCABLO CN(C[C@@]1(O)CCCN(c2cccc[nH+]2)C1)C(=O)c1cc[nH]n1 ZINC000257218926 416334891 /nfs/dbraw/zinc/33/48/91/416334891.db2.gz DEVXBRTZEQLMIH-INIZCTEOSA-N 1 2 315.377 0.908 40 0 DCABLO CN(C[C@@]1(O)CCCN(c2cccc[nH+]2)C1)C(=O)c1ccn[nH]1 ZINC000257218926 416334892 /nfs/dbraw/zinc/33/48/92/416334892.db2.gz DEVXBRTZEQLMIH-INIZCTEOSA-N 1 2 315.377 0.908 40 0 DCABLO O=C(CCc1ccc(F)cc1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257324684 416335338 /nfs/dbraw/zinc/33/53/38/416335338.db2.gz WPRXIHLIVPRJOS-HZPDHXFCSA-N 1 2 322.380 0.662 40 0 DCABLO CC[C@@H]1CCCC[N@@H+]1Cc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000072226000 280255282 /nfs/dbraw/zinc/25/52/82/280255282.db2.gz KKMZBJBRXLXLCU-SNVBAGLBSA-N 1 2 305.382 0.725 40 0 DCABLO CC[C@@H]1CCCC[N@H+]1Cc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000072226000 280255284 /nfs/dbraw/zinc/25/52/84/280255284.db2.gz KKMZBJBRXLXLCU-SNVBAGLBSA-N 1 2 305.382 0.725 40 0 DCABLO Cc1cccnc1C[N@H+]1C[C@@H]2[C@H](C1)OCCS(=O)(=O)N2C ZINC001534640232 1011601493 /nfs/dbraw/zinc/60/14/93/1011601493.db2.gz WZMQYSRESJDCRW-KGLIPLIRSA-N 1 2 311.407 0.235 40 0 DCABLO Cc1cccnc1C[N@@H+]1C[C@@H]2[C@H](C1)OCCS(=O)(=O)N2C ZINC001534640232 1011601497 /nfs/dbraw/zinc/60/14/97/1011601497.db2.gz WZMQYSRESJDCRW-KGLIPLIRSA-N 1 2 311.407 0.235 40 0 DCABLO C[C@H](Cn1cncn1)NC(=O)N1CCC(c2c[nH+]cn2C)CC1 ZINC001548453718 1012636800 /nfs/dbraw/zinc/63/68/00/1012636800.db2.gz VCACJXVNJGRKBL-GFCCVEGCSA-N 1 2 317.397 0.989 40 0 DCABLO C[C@H]1C[C@H]2OC(=O)[C@@H](C[NH+]3CC3)[C@@H]2C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]2O ZINC000005395615 181238658 /nfs/dbraw/zinc/23/86/58/181238658.db2.gz QCASIPJMROQIDD-DYOSSALPSA-N 1 2 309.406 0.638 40 0 DCABLO CN1CC[NH+]([C@@H]2CN(C(=O)/C=C/c3cccs3)C[C@H]2O)CC1 ZINC000257307361 203032544 /nfs/dbraw/zinc/03/25/44/203032544.db2.gz SYHXRHHYZSNYGB-DPOFCPOHSA-N 1 2 321.446 0.580 40 0 DCABLO Cc1c(C[N@@H+]2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)cnn1C ZINC000257321179 203044963 /nfs/dbraw/zinc/04/49/63/203044963.db2.gz WALKSLZDPZPCNG-DGCLKSJQSA-N 1 2 321.406 0.160 40 0 DCABLO Cc1c(C[N@H+]2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)cnn1C ZINC000257321179 203044964 /nfs/dbraw/zinc/04/49/64/203044964.db2.gz WALKSLZDPZPCNG-DGCLKSJQSA-N 1 2 321.406 0.160 40 0 DCABLO O=C(CCn1cc[nH+]c1)NC[C@]1(O)CCN(c2ccccn2)C1 ZINC000257323364 203047673 /nfs/dbraw/zinc/04/76/73/203047673.db2.gz WJWCKJWIZNDZFV-MRXNPFEDSA-N 1 2 315.377 0.426 40 0 DCABLO COc1ccc([C@@H]([NH3+])c2nnc(Cn3cncn3)[nH]2)cc1OC ZINC000095533831 257137746 /nfs/dbraw/zinc/13/77/46/257137746.db2.gz BZTYABBVHMZZOZ-CYBMUJFWSA-N 1 2 315.337 0.510 40 0 DCABLO CNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@@H](C)C2 ZINC000020478186 395691337 /nfs/dbraw/zinc/69/13/37/395691337.db2.gz WTVAETQQDVPROZ-NSHDSACASA-N 1 2 319.409 0.398 40 0 DCABLO COCC(=O)N1Cc2[nH+]ccn2C[C@H](COc2cccnc2)C1 ZINC000096188021 395747982 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C[NH+]1C[C@@H]2C[N@@H+](Cc3ccccc3)CCN2C[C@H](C(=O)[O-])C1 ZINC000107200922 415659182 /nfs/dbraw/zinc/65/91/82/415659182.db2.gz NPTSVSYMNJMIAH-HZPDHXFCSA-N 1 2 303.406 0.819 40 0 DCABLO CC(C)[N@@H+]1CCN(C(=O)c2cccc(N(C)C)c2)C[C@@H]1C(N)=O ZINC000257256453 416335133 /nfs/dbraw/zinc/33/51/33/416335133.db2.gz KLOIGMRERMQYNA-OAHLLOKOSA-N 1 2 318.421 0.773 40 0 DCABLO CC(C)[N@H+]1CCN(C(=O)c2cccc(N(C)C)c2)C[C@@H]1C(N)=O ZINC000257256453 416335134 /nfs/dbraw/zinc/33/51/34/416335134.db2.gz KLOIGMRERMQYNA-OAHLLOKOSA-N 1 2 318.421 0.773 40 0 DCABLO Cc1cc(N2CCO[C@](C)(C(=O)N3CCOCC3)C2)nc[nH+]1 ZINC000072379632 301340027 /nfs/dbraw/zinc/34/00/27/301340027.db2.gz AGQCNYWXZQMZQD-HNNXBMFYSA-N 1 2 306.366 0.239 40 0 DCABLO C[C@]1(C(N)=O)C[N@H+](Cc2ccnc(N3CCCC3)n2)CCO1 ZINC000072378237 191141176 /nfs/dbraw/zinc/14/11/76/191141176.db2.gz FCPIROKINXYKPZ-OAHLLOKOSA-N 1 2 305.382 0.153 40 0 DCABLO C[C@]1(C(N)=O)C[N@@H+](Cc2ccnc(N3CCCC3)n2)CCO1 ZINC000072378237 191141177 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C[NH+]1CCN(C(=O)CSc2nc3ccccc3[nH]c2=O)CC1 ZINC000016189075 182036529 /nfs/dbraw/zinc/03/65/29/182036529.db2.gz SRWNDCZHBTWHMX-UHFFFAOYSA-N 1 2 318.402 0.789 40 0 DCABLO C[N@H+](Cc1ccco1)[C@@H]1CN(S(C)(=O)=O)[C@@H]2CCCO[C@@H]21 ZINC000096185992 395747746 /nfs/dbraw/zinc/74/77/46/395747746.db2.gz BCPRTGGKXKAXBY-MCIONIFRSA-N 1 2 314.407 0.903 40 0 DCABLO C[N@@H+](Cc1ccco1)[C@@H]1CN(S(C)(=O)=O)[C@@H]2CCCO[C@@H]21 ZINC000096185992 395747749 /nfs/dbraw/zinc/74/77/49/395747749.db2.gz BCPRTGGKXKAXBY-MCIONIFRSA-N 1 2 314.407 0.903 40 0 DCABLO C[C@H]1c2ncc(Cn3cncn3)n2CC[N@H+]1Cc1cnn(C)c1 ZINC000096062085 395742040 /nfs/dbraw/zinc/74/20/40/395742040.db2.gz GROPXAYPVLRXAA-LBPRGKRZSA-N 1 2 312.381 0.833 40 0 DCABLO C[C@H]1c2ncc(Cn3cncn3)n2CC[N@@H+]1Cc1cnn(C)c1 ZINC000096062085 395742041 /nfs/dbraw/zinc/74/20/41/395742041.db2.gz GROPXAYPVLRXAA-LBPRGKRZSA-N 1 2 312.381 0.833 40 0 DCABLO COCCN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@@H+](C1COC1)C2 ZINC000096111936 395744826 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0.225 40 0 DCABLO C[NH+]1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)CC1 ZINC000075332328 396179431 /nfs/dbraw/zinc/17/94/31/396179431.db2.gz GWBIVLFEMXNWRM-UHFFFAOYSA-N 1 2 319.390 0.998 40 0 DCABLO COC[C@@]1(CC(=O)NCc2[nH+]ccn2C)CCCN1C(C)=O ZINC000585280297 396645293 /nfs/dbraw/zinc/64/52/93/396645293.db2.gz DRCKJEGPZFCXRR-HNNXBMFYSA-N 1 2 308.382 0.454 40 0 DCABLO CC(C)NC(=O)N1Cc2[nH+]ccn2C[C@H](Cn2cncn2)C1 ZINC000096188668 415574691 /nfs/dbraw/zinc/57/46/91/415574691.db2.gz KBTUXWJMTNIKSU-LBPRGKRZSA-N 1 2 303.370 0.725 40 0 DCABLO Cc1cc(C[N@@H+]2C[C@H]3OC[C@H](C(=O)N4CCCO4)[C@H]3C2)no1 ZINC000096220231 415577746 /nfs/dbraw/zinc/57/77/46/415577746.db2.gz RLEGISILUIYSNW-HZSPNIEDSA-N 1 2 307.350 0.594 40 0 DCABLO Cc1cc(C[N@H+]2C[C@H]3OC[C@H](C(=O)N4CCCO4)[C@H]3C2)no1 ZINC000096220231 415577753 /nfs/dbraw/zinc/57/77/53/415577753.db2.gz RLEGISILUIYSNW-HZSPNIEDSA-N 1 2 307.350 0.594 40 0 DCABLO O=C(C[N@@H+]1CCOC[C@H]1CCc1cnccn1)N1CCCC1 ZINC000257325438 416335243 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O=C([C@H]1CCCO1)N1Cc2[nH+]ccn2C[C@@H](Cn2cccn2)C1 ZINC000096067072 296112833 /nfs/dbraw/zinc/11/28/33/296112833.db2.gz BUXVIFALSHGFPX-ZIAGYGMSSA-N 1 2 315.377 0.917 40 0 DCABLO Cn1c[nH+]cc1CN1CC[C@@H](c2n[nH]cc2S(C)(=O)=O)C1 ZINC000257292552 203016826 /nfs/dbraw/zinc/01/68/26/203016826.db2.gz QMBHFCADHDHHOE-SNVBAGLBSA-N 1 2 309.395 0.536 40 0 DCABLO Cc1nc(CC(=O)N2CC[N@@H+](C(C)C)[C@H](C(N)=O)C2)cs1 ZINC000257333363 203056367 /nfs/dbraw/zinc/05/63/67/203056367.db2.gz YBGMBGFSIKAAST-LBPRGKRZSA-N 1 2 310.423 0.401 40 0 DCABLO Cc1nc(CC(=O)N2CC[N@H+](C(C)C)[C@H](C(N)=O)C2)cs1 ZINC000257333363 203056369 /nfs/dbraw/zinc/05/63/69/203056369.db2.gz YBGMBGFSIKAAST-LBPRGKRZSA-N 1 2 310.423 0.401 40 0 DCABLO Cn1ccc(NC(=O)C[N@@H+]2CCCN(c3ccccn3)CC2)n1 ZINC000019658890 182134953 /nfs/dbraw/zinc/13/49/53/182134953.db2.gz FCSQXXWLBIRDDQ-UHFFFAOYSA-N 1 2 314.393 0.966 40 0 DCABLO Cn1ccc(NC(=O)C[N@H+]2CCCN(c3ccccn3)CC2)n1 ZINC000019658890 182134955 /nfs/dbraw/zinc/13/49/55/182134955.db2.gz FCSQXXWLBIRDDQ-UHFFFAOYSA-N 1 2 314.393 0.966 40 0 DCABLO O=C(c1ccnnc1)N1Cc2[nH+]ccn2C[C@H](Cn2cccn2)C1 ZINC000096188561 296275832 /nfs/dbraw/zinc/27/58/32/296275832.db2.gz XTJULMXPSHNPIW-ZDUSSCGKSA-N 1 2 323.360 0.842 40 0 DCABLO COCCN1CCN(C(=O)N2CCOCC2)Cc2ccc[nH+]c21 ZINC000096198874 285041174 /nfs/dbraw/zinc/04/11/74/285041174.db2.gz UTPCJXRRTSKWQN-UHFFFAOYSA-N 1 2 320.393 0.802 40 0 DCABLO COC(=O)[C@@]1(C)[NH2+][C@@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000004883624 395682665 /nfs/dbraw/zinc/68/26/65/395682665.db2.gz VRNUMPUGSANNOM-XREXNNHRSA-N 1 2 316.357 0.802 40 0 DCABLO COCC(=O)N1CCC2(CC1)CN(c1cccc[nH+]1)CCO2 ZINC000096159007 395746709 /nfs/dbraw/zinc/74/67/09/395746709.db2.gz ZTLDLOYCIJLFLI-UHFFFAOYSA-N 1 2 305.378 0.926 40 0 DCABLO CS(=O)(=O)N1CC2(C1)OCC[C@@H]2CCNc1cccc[nH+]1 ZINC000247488969 395975269 /nfs/dbraw/zinc/97/52/69/395975269.db2.gz ATGOWSSFDPNTMG-LBPRGKRZSA-N 1 2 311.407 0.934 40 0 DCABLO COCC(=O)NC[C@H]1CN(Cc2cccnc2)Cc2c[nH+]cn21 ZINC000247817621 395978643 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PSKMWQSUIFGBDM-OAHLLOKOSA-N 1 2 319.409 0.680 40 0 DCABLO CC(=O)N(C)Cc1cncc([C@H]2CCC[N@@H+]2CC(=O)N(C)C)n1 ZINC000072366119 191135888 /nfs/dbraw/zinc/13/58/88/191135888.db2.gz PSKMWQSUIFGBDM-OAHLLOKOSA-N 1 2 319.409 0.680 40 0 DCABLO Cn1cc[nH+]c1CN1CCC[C@H](c2n[nH]cc2S(C)(=O)=O)C1 ZINC000072385841 191144438 /nfs/dbraw/zinc/14/44/38/191144438.db2.gz RUNRGXNRKWLRIH-NSHDSACASA-N 1 2 323.422 0.926 40 0 DCABLO Cc1c[nH]c([C@H]2COCCN2C(=O)Cn2nc(C)ccc2=O)[nH+]1 ZINC000257285096 203011949 /nfs/dbraw/zinc/01/19/49/203011949.db2.gz PFQIKFJQPXFMLD-GFCCVEGCSA-N 1 2 317.349 0.183 40 0 DCABLO O=C(CCn1cc[nH+]c1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257312697 203037539 /nfs/dbraw/zinc/03/75/39/203037539.db2.gz UPERUORYJIFVLH-HUUCEWRRSA-N 1 2 301.346 0.924 40 0 DCABLO O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2[nH]cc[nH+]2)C1 ZINC000015674058 182011606 /nfs/dbraw/zinc/01/16/06/182011606.db2.gz HQCMPEPGARYLMS-KOLCDFICSA-N 1 2 313.321 0.558 40 0 biogenic,in-vitro DCABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@H](C(=O)NC2CCCC2)C1 ZINC000019747831 182142658 /nfs/dbraw/zinc/14/26/58/182142658.db2.gz OGQFFMPTIQCWOK-HNNXBMFYSA-N 1 2 306.410 0.988 40 0 DCABLO Cc1nn(C)cc1C[N@H+]1CCO[C@H](C(=O)NC2CCCC2)C1 ZINC000019747831 182142659 /nfs/dbraw/zinc/14/26/59/182142659.db2.gz OGQFFMPTIQCWOK-HNNXBMFYSA-N 1 2 306.410 0.988 40 0 DCABLO O=C(Cc1ccc2c(c1)OCCO2)NCC[NH+]1CCOCC1 ZINC000020447720 182218189 /nfs/dbraw/zinc/21/81/89/182218189.db2.gz DSJPJBFPLAPXNW-UHFFFAOYSA-N 1 2 306.362 0.449 40 0 DCABLO OCCN1CC[NH+](C[C@H](O)COc2ccccc2Cl)CC1 ZINC000022030881 182305802 /nfs/dbraw/zinc/30/58/02/182305802.db2.gz VWWZTVDPQXPLIY-ZDUSSCGKSA-N 1 2 314.813 0.690 40 0 DCABLO COCC[NH+]1CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1 ZINC000298151386 532960003 /nfs/dbraw/zinc/96/00/03/532960003.db2.gz ABKLWWCIWRIJMK-UHFFFAOYSA-N 1 2 315.377 0.672 40 0 DCABLO [NH3+][C@H](c1nnc(CCN2CCOCC2)[nH]1)c1ccc(F)cc1 ZINC000095533292 257137425 /nfs/dbraw/zinc/13/74/25/257137425.db2.gz VXSATISJRGSSNU-AWEZNQCLSA-N 1 2 305.357 0.867 40 0 DCABLO CC(C)C(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514289285 257215932 /nfs/dbraw/zinc/21/59/32/257215932.db2.gz KVKAVNLXAHBLLT-ZIAGYGMSSA-N 1 2 323.437 0.157 40 0 biogenic,in-vitro DCABLO CC(C)C(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289285 257215933 /nfs/dbraw/zinc/21/59/33/257215933.db2.gz KVKAVNLXAHBLLT-ZIAGYGMSSA-N 1 2 323.437 0.157 40 0 biogenic,in-vitro DCABLO O=C(N[C@H]1CO[C@@H](C[NH+]2CCOCC2)[C@@H]1O)c1cccc(F)c1 ZINC000514289366 257216356 /nfs/dbraw/zinc/21/63/56/257216356.db2.gz RJIZLRAJBFGKIV-SOUVJXGZSA-N 1 2 324.352 0.016 40 0 biogenic,in-vitro DCABLO O=C(CCN1CC1)Nc1cccc(NC(=O)CC[NH+]2CC2)c1 ZINC000001615040 395680993 /nfs/dbraw/zinc/68/09/93/395680993.db2.gz UMLBWWSYXCQHDN-UHFFFAOYSA-N 1 2 302.378 0.975 40 0 DCABLO O=S(=O)(c1ccccc1)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085466967 395701263 /nfs/dbraw/zinc/70/12/63/395701263.db2.gz BFCZEHXNXCDHER-HNNXBMFYSA-N 1 2 310.419 0.764 40 0 DCABLO CCS(=O)(=O)N1Cc2[nH+]ccn2C[C@H](Cn2cccn2)C1 ZINC000096188592 395748074 /nfs/dbraw/zinc/74/80/74/395748074.db2.gz ASIJVPAZLKYNSM-GFCCVEGCSA-N 1 2 309.395 0.561 40 0 DCABLO CCCS(=O)(=O)N1Cc2[nH+]ccn2C[C@H](Cn2cccn2)C1 ZINC000096188594 395748105 /nfs/dbraw/zinc/74/81/05/395748105.db2.gz FJFOKGRYZHTYHT-CYBMUJFWSA-N 1 2 323.422 0.951 40 0 DCABLO CNC(=O)CO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cnc[nH]1)C2 ZINC000096073548 395743272 /nfs/dbraw/zinc/74/32/72/395743272.db2.gz OQFKRDPPUDGWME-UKRRQHHQSA-N 1 2 308.382 0.296 40 0 DCABLO CNC(=O)CO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cnc[nH]1)C2 ZINC000096073548 395743273 /nfs/dbraw/zinc/74/32/73/395743273.db2.gz OQFKRDPPUDGWME-UKRRQHHQSA-N 1 2 308.382 0.296 40 0 DCABLO Cc1nc(C[N@H+]2CC[C@@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1 ZINC000096081378 395744080 /nfs/dbraw/zinc/74/40/80/395744080.db2.gz GGSHRTDJOZTWFY-OLZOCXBDSA-N 1 2 322.434 0.715 40 0 DCABLO Cc1nc(C[N@@H+]2CC[C@@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1 ZINC000096081378 395744082 /nfs/dbraw/zinc/74/40/82/395744082.db2.gz GGSHRTDJOZTWFY-OLZOCXBDSA-N 1 2 322.434 0.715 40 0 DCABLO CC[N@@H+]1CCn2c(C)cnc2C12CCN(C(=O)COC)CC2 ZINC000096145019 395746255 /nfs/dbraw/zinc/74/62/55/395746255.db2.gz UKYMXKQFFILBGP-UHFFFAOYSA-N 1 2 306.410 0.991 40 0 DCABLO CC[N@H+]1CCn2c(C)cnc2C12CCN(C(=O)COC)CC2 ZINC000096145019 395746256 /nfs/dbraw/zinc/74/62/56/395746256.db2.gz UKYMXKQFFILBGP-UHFFFAOYSA-N 1 2 306.410 0.991 40 0 DCABLO CCN1CCn2c(C)c[nH+]c2C12CCN(C(=O)COC)CC2 ZINC000096145019 395746257 /nfs/dbraw/zinc/74/62/57/395746257.db2.gz UKYMXKQFFILBGP-UHFFFAOYSA-N 1 2 306.410 0.991 40 0 DCABLO Cc1c(C(=O)N2CC[NH+](C)CC2)cnc2nc(C(C)C)nn21 ZINC000054670910 395903670 /nfs/dbraw/zinc/90/36/70/395903670.db2.gz BRKSBIURLRMSJC-UHFFFAOYSA-N 1 2 302.382 0.944 40 0 DCABLO CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1c[nH+]c[nH]1 ZINC000257264661 396045014 /nfs/dbraw/zinc/04/50/14/396045014.db2.gz LVMSDZOVKPOIDC-HNNXBMFYSA-N 1 2 300.366 0.779 40 0 DCABLO CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1c[nH]c[nH+]1 ZINC000257264661 396045017 /nfs/dbraw/zinc/04/50/17/396045017.db2.gz LVMSDZOVKPOIDC-HNNXBMFYSA-N 1 2 300.366 0.779 40 0 DCABLO COCCNC(=O)[C@H]1CN(C(=O)C2CCC2)Cc2c[nH+]cn21 ZINC000585095981 396638283 /nfs/dbraw/zinc/63/82/83/396638283.db2.gz WHSRVHMFKKGLAN-CYBMUJFWSA-N 1 2 306.366 0.329 40 0 DCABLO CCS(=O)(=O)N1CCC2(CC1)c1[nH+]cc(C)n1CCN2C ZINC000096144970 286662389 /nfs/dbraw/zinc/66/23/89/286662389.db2.gz REKLWJBNOVLBLG-UHFFFAOYSA-N 1 2 312.439 0.778 40 0 DCABLO Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccon3)C2)nc[nH+]1 ZINC000257232113 416334962 /nfs/dbraw/zinc/33/49/62/416334962.db2.gz GJMADJWUQSEREA-HNNXBMFYSA-N 1 2 317.349 0.486 40 0 DCABLO Cc1cc(C[N@@H+]2CC[C@@](C)(O)[C@H](n3ccc(=O)[nH]c3=O)C2)no1 ZINC000257326114 416335216 /nfs/dbraw/zinc/33/52/16/416335216.db2.gz WVWPBBFVKJCDAE-IUODEOHRSA-N 1 2 320.349 0.443 40 0 DCABLO Cc1cc(C[N@H+]2CC[C@@](C)(O)[C@H](n3ccc(=O)[nH]c3=O)C2)no1 ZINC000257326114 416335217 /nfs/dbraw/zinc/33/52/17/416335217.db2.gz WVWPBBFVKJCDAE-IUODEOHRSA-N 1 2 320.349 0.443 40 0 DCABLO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002575496 295295410 /nfs/dbraw/zinc/29/54/10/295295410.db2.gz XMAUFHMAAVTODF-STQMWFEESA-N 1 2 302.334 0.092 40 0 endogenous,in-man DCABLO Cc1c[nH]c([C@H]2COCCN2C(=O)c2cc(=O)[nH]c(=O)[nH]2)[nH+]1 ZINC000257308352 301025517 /nfs/dbraw/zinc/02/55/17/301025517.db2.gz TWKTYAMSZCINFI-SECBINFHSA-N 1 2 305.294 0.133 40 0 DCABLO CNC(=O)[C@@]1(C)C[N@H+](Cc2ccnc(N3CCCC3)n2)CCO1 ZINC000072378239 191141432 /nfs/dbraw/zinc/14/14/32/191141432.db2.gz OUTWVCWAALWVIE-MRXNPFEDSA-N 1 2 319.409 0.414 40 0 DCABLO CNC(=O)[C@@]1(C)C[N@@H+](Cc2ccnc(N3CCCC3)n2)CCO1 ZINC000072378239 191141434 /nfs/dbraw/zinc/14/14/34/191141434.db2.gz OUTWVCWAALWVIE-MRXNPFEDSA-N 1 2 319.409 0.414 40 0 DCABLO CNC(=O)[C@@H]1C[N@H+](Cc2ccccc2OC)CCN1C(C)=O ZINC000257272387 203001796 /nfs/dbraw/zinc/00/17/96/203001796.db2.gz NCFIFDSSYLMUDP-AWEZNQCLSA-N 1 2 305.378 0.474 40 0 DCABLO CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2OC)CCN1C(C)=O ZINC000257272387 203001800 /nfs/dbraw/zinc/00/18/00/203001800.db2.gz NCFIFDSSYLMUDP-AWEZNQCLSA-N 1 2 305.378 0.474 40 0 DCABLO NC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCN1C(=O)c1ccccn1 ZINC000257309805 203033400 /nfs/dbraw/zinc/03/34/00/203033400.db2.gz UCLKMSKEWFHTMO-MRXNPFEDSA-N 1 2 324.384 0.894 40 0 DCABLO NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1C(=O)c1ccccn1 ZINC000257309805 203033405 /nfs/dbraw/zinc/03/34/05/203033405.db2.gz UCLKMSKEWFHTMO-MRXNPFEDSA-N 1 2 324.384 0.894 40 0 DCABLO Cc1cn(C)c([C@@H]2CCCN2C(=O)c2c[nH]c(=O)[nH]c2=O)[nH+]1 ZINC000257316409 203040565 /nfs/dbraw/zinc/04/05/65/203040565.db2.gz VFMCXPGBGCIXSW-JTQLQIEISA-N 1 2 303.322 0.907 40 0 DCABLO Cc1cnn(CC(=O)N(C)[C@@H]2CC[C@@H](n3cc[nH+]c3)[C@@H]2O)c1 ZINC000257322997 203047465 /nfs/dbraw/zinc/04/74/65/203047465.db2.gz WIISSRGTHGXXAN-UMVBOHGHSA-N 1 2 303.366 0.611 40 0 DCABLO O=C(Cn1cc[nH+]c1)NCc1ccnc([C@@H]2CCCOC2)n1 ZINC000257328578 203049968 /nfs/dbraw/zinc/04/99/68/203049968.db2.gz XGHOONOKOBNXPT-GFCCVEGCSA-N 1 2 301.350 0.884 40 0 DCABLO Cc1nn(C)cc1C(=O)N1CC[C@H](O)[C@@H](n2cc[nH+]c2)CC1 ZINC000257337351 203061064 /nfs/dbraw/zinc/06/10/64/203061064.db2.gz YSLOFONWAUOJIY-KBPBESRZSA-N 1 2 303.366 0.763 40 0 DCABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@H](C(=O)NC2CCCC2)C1 ZINC000019747830 182142642 /nfs/dbraw/zinc/14/26/42/182142642.db2.gz OGQFFMPTIQCWOK-OAHLLOKOSA-N 1 2 306.410 0.988 40 0 DCABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@H](C(=O)NC2CCCC2)C1 ZINC000019747830 182142643 /nfs/dbraw/zinc/14/26/43/182142643.db2.gz OGQFFMPTIQCWOK-OAHLLOKOSA-N 1 2 306.410 0.988 40 0 DCABLO OC[C@H]1COCC[N@@H+]1C[C@H](O)COc1ccc(Cl)cc1 ZINC000035189291 395719877 /nfs/dbraw/zinc/71/98/77/395719877.db2.gz BSHYBLOBBYFJDO-STQMWFEESA-N 1 2 301.770 0.773 40 0 DCABLO OC[C@H]1COCC[N@H+]1C[C@H](O)COc1ccc(Cl)cc1 ZINC000035189291 395719879 /nfs/dbraw/zinc/71/98/79/395719879.db2.gz BSHYBLOBBYFJDO-STQMWFEESA-N 1 2 301.770 0.773 40 0 DCABLO COCCC(=O)N1CCc2[nH+]cc(Cn3cccn3)n2CC1 ZINC000096196971 395748432 /nfs/dbraw/zinc/74/84/32/395748432.db2.gz GWVLTTXUSNJMFX-UHFFFAOYSA-N 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ZINC000257336105 203056991 /nfs/dbraw/zinc/05/69/91/203056991.db2.gz YNFFFPWKPQYUOK-CHWSQXEVSA-N 1 2 314.407 0.180 40 0 DCABLO CCOc1ccccc1C[N@H+]1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 ZINC000257336105 203056994 /nfs/dbraw/zinc/05/69/94/203056994.db2.gz YNFFFPWKPQYUOK-CHWSQXEVSA-N 1 2 314.407 0.180 40 0 DCABLO CN(C[C@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)c1cn(C)cn1 ZINC000257311068 203036612 /nfs/dbraw/zinc/03/66/12/203036612.db2.gz UHUOJXLPTPFIGS-MRXNPFEDSA-N 1 2 315.377 0.529 40 0 DCABLO CNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@H](C)C2 ZINC000020478184 134647300 /nfs/dbraw/zinc/64/73/00/134647300.db2.gz WTVAETQQDVPROZ-LLVKDONJSA-N 1 2 319.409 0.398 40 0 DCABLO CNC(=O)C[N@@H+]1CC[C@]12CCN(C(=O)Cc1ccccc1)C2 ZINC000096076016 395743400 /nfs/dbraw/zinc/74/34/00/395743400.db2.gz KYBFGQWXVJATRZ-KRWDZBQOSA-N 1 2 301.390 0.652 40 0 DCABLO CNC(=O)C[N@H+]1CC[C@]12CCN(C(=O)Cc1ccccc1)C2 ZINC000096076016 395743402 /nfs/dbraw/zinc/74/34/02/395743402.db2.gz KYBFGQWXVJATRZ-KRWDZBQOSA-N 1 2 301.390 0.652 40 0 DCABLO CS(=O)(=O)NC[C@@H]1CN(Cc2ccoc2)Cc2c[nH+]cn21 ZINC000247502516 395974996 /nfs/dbraw/zinc/97/49/96/395974996.db2.gz FXYSEJLJLCSZIP-CYBMUJFWSA-N 1 2 310.379 0.582 40 0 DCABLO O=C(CCn1cc[nH+]c1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257232410 396040907 /nfs/dbraw/zinc/04/09/07/396040907.db2.gz GKTDKWNPFSQTHP-OAHLLOKOSA-N 1 2 315.377 0.923 40 0 DCABLO Cn1c(C(=O)N2CC[NH2+][C@H](C(N)=O)C2)cc2cc(F)ccc21 ZINC000257250639 396043265 /nfs/dbraw/zinc/04/32/65/396043265.db2.gz JNJXPXJJPAVYLA-NSHDSACASA-N 1 2 304.325 0.217 40 0 DCABLO CNC(=O)c1cccc([C@H]2C[N@H+](CCOC)CCN2C(C)=O)c1 ZINC000257330527 396046287 /nfs/dbraw/zinc/04/62/87/396046287.db2.gz XOTIHRWSAIITAP-MRXNPFEDSA-N 1 2 319.405 0.898 40 0 DCABLO CNC(=O)c1cccc([C@H]2C[N@@H+](CCOC)CCN2C(C)=O)c1 ZINC000257330527 396046289 /nfs/dbraw/zinc/04/62/89/396046289.db2.gz XOTIHRWSAIITAP-MRXNPFEDSA-N 1 2 319.405 0.898 40 0 DCABLO O=C(Cn1cc[nH+]c1)N1CCO[C@@](CO)(Cc2ccccc2)C1 ZINC000585276026 396642889 /nfs/dbraw/zinc/64/28/89/396642889.db2.gz LERBDIVOUXRLIA-KRWDZBQOSA-N 1 2 315.373 0.716 40 0 DCABLO O=C(C=Cc1c[nH]cn1)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585291154 396648591 /nfs/dbraw/zinc/64/85/91/396648591.db2.gz LRICOQGRWXBDDU-AILAAAALSA-N 1 2 301.350 0.890 40 0 DCABLO CCOCC(=O)N1Cc2c[nH+]cn2[C@@H](C(=O)NCC2CC2)C1 ZINC000585095792 396638331 /nfs/dbraw/zinc/63/83/31/396638331.db2.gz LATGGCWVZRFDMA-CYBMUJFWSA-N 1 2 306.366 0.329 40 0 DCABLO OCCNc1nc(NCc2ccccn2)cc(-c2cccnc2)[nH+]1 ZINC000329030382 416145371 /nfs/dbraw/zinc/14/53/71/416145371.db2.gz QEEYJSHTHRMIBL-UHFFFAOYSA-N 1 2 322.372 0.794 40 0 DCABLO C[N@@H+]1C[C@@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC000096251950 290296272 /nfs/dbraw/zinc/29/62/72/290296272.db2.gz UMGZSJBYEIKKHX-NWDGAFQWSA-N 1 2 308.407 0.403 40 0 DCABLO C[N@H+]1C[C@@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC000096251950 290296274 /nfs/dbraw/zinc/29/62/74/290296274.db2.gz UMGZSJBYEIKKHX-NWDGAFQWSA-N 1 2 308.407 0.403 40 0 DCABLO