smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C[C@H]2[C@H](O)CC[N@H+]2Cc2ccncc2)cn1 ZINC000096061621 185083320 /nfs/dbraw/zinc/08/33/20/185083320.db2.gz JYRVPGIJUPPZOC-LSDHHAIUSA-N 1 1 272.352 0.993 40 0 CCABMO C[N@H+]1CC[C@H]2OCC[C@@]2(COCC(=O)N2CCCC2)C1 ZINC000096110366 185100597 /nfs/dbraw/zinc/10/05/97/185100597.db2.gz CKCOSKRRFFOUKI-HIFRSBDPSA-N 1 1 282.384 0.736 40 0 CCABMO CNC(=O)C(C)(C)[N@@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000096113065 185101378 /nfs/dbraw/zinc/10/13/78/185101378.db2.gz QKCCVADNPSADGI-JTQLQIEISA-N 1 1 253.346 0.254 40 0 biogenic,in-vitro CCABMO CNC(=O)C(C)(C)[N@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000096113065 185101379 /nfs/dbraw/zinc/10/13/79/185101379.db2.gz QKCCVADNPSADGI-JTQLQIEISA-N 1 1 253.346 0.254 40 0 biogenic,in-vitro CCABMO O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CC[N@H+]1C3 ZINC000005191431 348001813 /nfs/dbraw/zinc/00/18/13/348001813.db2.gz JVYKIBAJVKEZSQ-YHQUGGNUSA-N 1 1 264.369 0.843 40 0 in-vitro CCABMO COCC(=O)NCC[C@H]1CCCC[N@H+]1Cc1cnn(C)c1 ZINC000019748907 348069258 /nfs/dbraw/zinc/06/92/58/348069258.db2.gz MFOWRWRCNUZEFW-CQSZACIVSA-N 1 1 294.399 0.927 40 0 CCABMO CC(C)(C)c1cc(=O)[nH]c(N2CC[NH+](CCO)CC2)n1 ZINC000022225434 348081510 /nfs/dbraw/zinc/08/15/10/348081510.db2.gz FNRBQRDSPVWKOH-UHFFFAOYSA-N 1 1 280.372 0.182 40 0 CCABMO CNC(=O)[C@@H]1C[N@H+](C(C)C)CCN1c1ncccn1 ZINC000072365974 348921344 /nfs/dbraw/zinc/92/13/44/348921344.db2.gz CDNVFRKOZCTRGY-NSHDSACASA-N 1 1 263.345 0.122 40 0 CCABMO Cc1cccc(C[N@H+]2CC[C@@H]3[C@H]2CC(=O)N3CCO)n1 ZINC000107251706 186164934 /nfs/dbraw/zinc/16/49/34/186164934.db2.gz PYHBVQSPSSSTPT-ZIAGYGMSSA-N 1 1 275.352 0.558 40 0 CCABMO CN1CC[N@@H+](CC2CCCCC2)C[C@H](C(N)=O)C1 ZINC000585178741 359255146 /nfs/dbraw/zinc/25/51/46/359255146.db2.gz KBDMDUKLJAETIG-CYBMUJFWSA-N 1 1 253.390 0.916 40 0 CCABMO Cc1cccc(OC[C@@]2(O)CC[N@@H+](CCC(N)=O)C2)c1 ZINC000585269527 359256318 /nfs/dbraw/zinc/25/63/18/359256318.db2.gz XZZJWVYFFKCKMR-OAHLLOKOSA-N 1 1 278.352 0.686 40 0 CCABMO NC(=O)CC[N@H+]1CCC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269554 359257052 /nfs/dbraw/zinc/25/70/52/359257052.db2.gz YQJJDPSJZLACPZ-HNNXBMFYSA-N 1 1 296.342 0.907 40 0 CCABMO CCCCCC[N@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C(C)C ZINC000585295327 359263442 /nfs/dbraw/zinc/26/34/42/359263442.db2.gz VGDWOIJCSHYPOK-RQJABVFESA-N 1 1 259.390 0.990 40 0 CCABMO CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)NCc1cccs1 ZINC000298135234 200341550 /nfs/dbraw/zinc/34/15/50/200341550.db2.gz JYJCUFFVNLJBKK-LLVKDONJSA-N 1 1 295.408 0.965 40 0 CCABMO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1([NH3+])COC ZINC000218088327 189713283 /nfs/dbraw/zinc/71/32/83/189713283.db2.gz UXERZTVVPOBAJZ-RDBSUJKOSA-N 1 1 299.392 0.940 40 0 CCABMO O[C@H]1CCCOC12CC[NH+](Cc1c[nH]cn1)CC2 ZINC000257235379 190017306 /nfs/dbraw/zinc/01/73/06/190017306.db2.gz GXOXKUMDCDGZSW-LBPRGKRZSA-N 1 1 251.330 0.916 40 0 CCABMO Cc1[nH+]ccn1CC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257259053 190021500 /nfs/dbraw/zinc/02/15/00/190021500.db2.gz KWQLIEQXDAHOQW-JSGCOSHPSA-N 1 1 279.340 0.334 40 0 CCABMO O=C(CC1CC1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257277753 190025672 /nfs/dbraw/zinc/02/56/72/190025672.db2.gz NZFKSEFBVFGJDC-AWEZNQCLSA-N 1 1 268.357 0.082 40 0 CCABMO CCOc1ccncc1S(=O)(=O)N1CC[NH2+]CC1 ZINC000072210658 388960846 /nfs/dbraw/zinc/96/08/46/388960846.db2.gz OTKNUAWZXVOHQW-UHFFFAOYSA-N 1 1 271.342 0.074 40 0 CCABMO O=C(c1cnccn1)N1C[C@@H]2C[N@@H+]([C@@H]3CCOC3)C[C@@H]2C1 ZINC000096182347 389046787 /nfs/dbraw/zinc/04/67/87/389046787.db2.gz XMBBHGNQOULBAS-FRRDWIJNSA-N 1 1 288.351 0.269 40 0 CCABMO C[N@@H+]1CCO[C@]2(C1)COCCN(C(=O)c1cccnc1)C2 ZINC000096228930 389054452 /nfs/dbraw/zinc/05/44/52/389054452.db2.gz ADGNRRMZJAXDGL-HNNXBMFYSA-N 1 1 291.351 0.255 40 0 CCABMO C[N@H+]1CCO[C@]2(C1)COCCN(C(=O)c1cccnc1)C2 ZINC000096228930 389054458 /nfs/dbraw/zinc/05/44/58/389054458.db2.gz ADGNRRMZJAXDGL-HNNXBMFYSA-N 1 1 291.351 0.255 40 0 CCABMO Cn1cc(N2C[C@@H]3C[N@@H+](Cc4ccncc4)C[C@@H]3C2=O)cn1 ZINC000096245243 389056208 /nfs/dbraw/zinc/05/62/08/389056208.db2.gz RRGYNAFYKWHLCH-ZFWWWQNUSA-N 1 1 297.362 0.910 40 0 CCABMO OCCOCc1nnn2c1C[N@H+](C1CCOCC1)CCC2 ZINC000096256067 389058295 /nfs/dbraw/zinc/05/82/95/389058295.db2.gz HMWYRRAYFOQUAJ-UHFFFAOYSA-N 1 1 296.371 0.172 40 0 CCABMO COC[C@@]1([NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242548216 389201864 /nfs/dbraw/zinc/20/18/64/389201864.db2.gz LDGJLRPBPJMXAJ-UTUOFQBUSA-N 1 1 255.339 0.541 40 0 CCABMO CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1([NH3+])COC ZINC000242701938 389202611 /nfs/dbraw/zinc/20/26/11/389202611.db2.gz WTTSKPVGLLSZHS-YNEHKIRRSA-N 1 1 269.366 0.931 40 0 CCABMO CC(C)C(=O)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C(C)C)C2)C1 ZINC000514288574 390465864 /nfs/dbraw/zinc/46/58/64/390465864.db2.gz CUNYIDRBLHFTAL-UONOGXRCSA-N 1 1 295.427 0.383 40 0 biogenic,in-vitro CCABMO CC(C)C(=O)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(C)C)C2)C1 ZINC000514288574 390465867 /nfs/dbraw/zinc/46/58/67/390465867.db2.gz CUNYIDRBLHFTAL-UONOGXRCSA-N 1 1 295.427 0.383 40 0 biogenic,in-vitro CCABMO CC(C)C(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](C(C)C)C2)C1 ZINC000514288574 390465870 /nfs/dbraw/zinc/46/58/70/390465870.db2.gz CUNYIDRBLHFTAL-UONOGXRCSA-N 1 1 295.427 0.383 40 0 biogenic,in-vitro CCABMO CN(C)c1nccc(C2CC[NH+](CC(N)=O)CC2)n1 ZINC000072363770 176378494 /nfs/dbraw/zinc/37/84/94/176378494.db2.gz HEKANPZSOHETPR-UHFFFAOYSA-N 1 1 263.345 0.207 40 0 CCABMO Cc1cnc(CCNC(=O)[C@@]2(C)C[N@H+](C)CCO2)s1 ZINC000072378288 176386196 /nfs/dbraw/zinc/38/61/96/176386196.db2.gz WXAIRYBLGLZJAW-CYBMUJFWSA-N 1 1 283.397 0.831 40 0 CCABMO Cc1cnc(CCNC(=O)[C@@]2(C)C[N@@H+](C)CCO2)s1 ZINC000072378288 176386197 /nfs/dbraw/zinc/38/61/97/176386197.db2.gz WXAIRYBLGLZJAW-CYBMUJFWSA-N 1 1 283.397 0.831 40 0 CCABMO c1cnc(N2CCO[C@H]3C[N@@H+](Cc4cccnc4)C[C@H]32)nc1 ZINC000063527434 275073636 /nfs/dbraw/zinc/07/36/36/275073636.db2.gz BUEVDTPCRWHTFW-CABCVRRESA-N 1 1 297.362 0.961 40 0 CCABMO c1cnc(N2CCO[C@H]3C[N@H+](Cc4cccnc4)C[C@H]32)nc1 ZINC000063527434 275073637 /nfs/dbraw/zinc/07/36/37/275073637.db2.gz BUEVDTPCRWHTFW-CABCVRRESA-N 1 1 297.362 0.961 40 0 CCABMO C[NH2+]CCC[NH2+]Cc1cccc(OC)c1OCC(=O)[O-] ZINC000062718549 327915663 /nfs/dbraw/zinc/91/56/63/327915663.db2.gz DVDBEKPMOFJJLV-UHFFFAOYSA-N 1 1 282.340 0.858 40 0 CCABMO CNC(=O)[C@H]1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2O1 ZINC000096058216 185078443 /nfs/dbraw/zinc/07/84/43/185078443.db2.gz ZTVVMSVEQQSCRB-YNEHKIRRSA-N 1 1 278.356 0.146 40 0 CCABMO CNC(=O)[C@H]1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@H]2O1 ZINC000096058216 185078444 /nfs/dbraw/zinc/07/84/44/185078444.db2.gz ZTVVMSVEQQSCRB-YNEHKIRRSA-N 1 1 278.356 0.146 40 0 CCABMO C[NH+](C)Cc1cn2c(n1)CN(C(=O)[C@H]1CCCO1)CC2 ZINC000096067954 185084989 /nfs/dbraw/zinc/08/49/89/185084989.db2.gz BRNLVTAKZWQABA-GFCCVEGCSA-N 1 1 278.356 0.466 40 0 CCABMO OCC[N@@H+]1CCO[C@@]2(CCCN(c3cnccn3)C2)C1 ZINC000096226800 349618057 /nfs/dbraw/zinc/61/80/57/349618057.db2.gz GCBRDQIWKSQZKB-AWEZNQCLSA-N 1 1 278.356 0.140 40 0 CCABMO OCC[N@H+]1CCO[C@@]2(CCCN(c3cnccn3)C2)C1 ZINC000096226800 349618061 /nfs/dbraw/zinc/61/80/61/349618061.db2.gz GCBRDQIWKSQZKB-AWEZNQCLSA-N 1 1 278.356 0.140 40 0 CCABMO COCC(=O)NCC[C@@H]1CCCC[N@H+]1Cc1cnn(C)c1 ZINC000019748906 348069376 /nfs/dbraw/zinc/06/93/76/348069376.db2.gz MFOWRWRCNUZEFW-AWEZNQCLSA-N 1 1 294.399 0.927 40 0 CCABMO C[N@H+]1CC[C@]2(c3ccccc3)CCN(C(=O)CO)C[C@@H]12 ZINC000107260324 186164696 /nfs/dbraw/zinc/16/46/96/186164696.db2.gz NRQUUXVQTZALHV-GDBMZVCRSA-N 1 1 274.364 0.853 40 0 CCABMO COC[C@]1([NH3+])[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218016668 351953306 /nfs/dbraw/zinc/95/33/06/351953306.db2.gz LDGJLRPBPJMXAJ-WOPDTQHZSA-N 1 1 255.339 0.541 40 0 CCABMO CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CN)C[NH3+])cc1 ZINC000218367959 351957310 /nfs/dbraw/zinc/95/73/10/351957310.db2.gz ADRHKYLAWQYATO-OLZOCXBDSA-N 1 1 282.409 0.663 40 0 CCABMO NC(=O)CC[N@H+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1 ZINC000585278666 359259494 /nfs/dbraw/zinc/25/94/94/359259494.db2.gz QFFRQZAEIPHKDI-KGLIPLIRSA-N 1 1 262.353 0.787 40 0 CCABMO CNC(=O)[C@H]1COC2(C[NH+](C3CCC3)C2)CN1CC1CC1 ZINC000585109354 359249103 /nfs/dbraw/zinc/24/91/03/359249103.db2.gz LRCAPTNYFRKILJ-CQSZACIVSA-N 1 1 293.411 0.450 40 0 CCABMO Cc1ccc(C[C@@]2(CO)C[N@@H+](CCC(N)=O)CCO2)cc1 ZINC000585275615 359256196 /nfs/dbraw/zinc/25/61/96/359256196.db2.gz HLRVVFFKSGXHJC-INIZCTEOSA-N 1 1 292.379 0.476 40 0 CCABMO NC(=O)C[N@@H+]1CC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269280 359256544 /nfs/dbraw/zinc/25/65/44/359256544.db2.gz ODWKZHPZTBXBFA-ZDUSSCGKSA-N 1 1 268.288 0.127 40 0 CCABMO NC(=O)C[N@H+]1CC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269280 359256548 /nfs/dbraw/zinc/25/65/48/359256548.db2.gz ODWKZHPZTBXBFA-ZDUSSCGKSA-N 1 1 268.288 0.127 40 0 CCABMO C[N@H+]1CCN(C(=O)C2CCC2)C[C@@](O)(Cn2cccn2)C1 ZINC000257198245 190011130 /nfs/dbraw/zinc/01/11/30/190011130.db2.gz XBAQQWUBYKCSBG-OAHLLOKOSA-N 1 1 292.383 0.188 40 0 CCABMO Cc1cccc(CN2CC[N@@H+](C)C[C@H](C(=O)N(C)C)C2)n1 ZINC000257225293 190015599 /nfs/dbraw/zinc/01/55/99/190015599.db2.gz FFQQNFGSHVKANT-AWEZNQCLSA-N 1 1 290.411 0.842 40 0 CCABMO Cc1cccc(C[N@H+]2CCN(C)C[C@H](C(=O)N(C)C)C2)n1 ZINC000257225293 190015600 /nfs/dbraw/zinc/01/56/00/190015600.db2.gz FFQQNFGSHVKANT-AWEZNQCLSA-N 1 1 290.411 0.842 40 0 CCABMO Cc1cccc(C[N@@H+]2CCN(C)C[C@H](C(=O)N(C)C)C2)n1 ZINC000257225293 190015601 /nfs/dbraw/zinc/01/56/01/190015601.db2.gz FFQQNFGSHVKANT-AWEZNQCLSA-N 1 1 290.411 0.842 40 0 CCABMO CO[C@H]1C[N@@H+](Cc2cnn(C)c2)C[C@@]12CCCO2 ZINC000257258802 190021735 /nfs/dbraw/zinc/02/17/35/190021735.db2.gz KVPMLDNSXACVAB-STQMWFEESA-N 1 1 251.330 0.800 40 0 CCABMO CC(=O)N1CC[N@@H+](CCCc2ccccc2)C[C@H]1C(N)=O ZINC000257281707 190026439 /nfs/dbraw/zinc/02/64/39/190026439.db2.gz OQPAOBARNINFEJ-HNNXBMFYSA-N 1 1 289.379 0.637 40 0 CCABMO C[C@]1(O)CC[N@@H+](CCC(N)=O)C[C@@H]1Oc1ccccc1 ZINC000257289557 190027575 /nfs/dbraw/zinc/02/75/75/190027575.db2.gz PZEDVQSFYCUCCT-ZFWWWQNUSA-N 1 1 278.352 0.766 40 0 CCABMO CNC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CC[N@@H+](C)C1 ZINC000257312229 190031750 /nfs/dbraw/zinc/03/17/50/190031750.db2.gz UMYBKRXXPAYUIB-AWEZNQCLSA-N 1 1 291.395 0.805 40 0 CCABMO CNC(=O)[C@H]1CN(C)CC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000257312229 190031751 /nfs/dbraw/zinc/03/17/51/190031751.db2.gz UMYBKRXXPAYUIB-AWEZNQCLSA-N 1 1 291.395 0.805 40 0 CCABMO CNC(=O)[C@H]1CN(C)CC[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000257312229 190031752 /nfs/dbraw/zinc/03/17/52/190031752.db2.gz UMYBKRXXPAYUIB-AWEZNQCLSA-N 1 1 291.395 0.805 40 0 CCABMO Cc1ccccc1CC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257299519 190029813 /nfs/dbraw/zinc/02/98/13/190029813.db2.gz RQKJDLUNGHXOGA-AWEZNQCLSA-N 1 1 289.379 0.413 40 0 CCABMO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2cnc[nH]2)CC1 ZINC000257307180 190030846 /nfs/dbraw/zinc/03/08/46/190030846.db2.gz SXNMWGFVFJFFND-CYBMUJFWSA-N 1 1 266.345 0.329 40 0 CCABMO CC(=O)N1CC[N@@H+](Cc2ncccc2C)C[C@@H](C(N)=O)C1 ZINC000257318728 190033796 /nfs/dbraw/zinc/03/37/96/190033796.db2.gz VPDFQJBJTHNFNB-CYBMUJFWSA-N 1 1 290.367 0.156 40 0 CCABMO Cc1nc[nH]c1C[N@@H+]1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257340134 190037154 /nfs/dbraw/zinc/03/71/54/190037154.db2.gz ZESHYKOKUAUERH-STQMWFEESA-N 1 1 251.330 0.834 40 0 CCABMO Cc1nc[nH]c1C[N@H+]1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257340134 190037155 /nfs/dbraw/zinc/03/71/55/190037155.db2.gz ZESHYKOKUAUERH-STQMWFEESA-N 1 1 251.330 0.834 40 0 CCABMO CCOC[C@@]1([NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242722819 256697942 /nfs/dbraw/zinc/69/79/42/256697942.db2.gz XWFDPLGRPJXWEH-UPJWGTAASA-N 1 1 269.366 0.931 40 0 CCABMO O=C1[C@H]2C[N@@H+](Cc3cccnc3)C[C@H]2CN1c1cncnc1 ZINC000096245200 389055948 /nfs/dbraw/zinc/05/59/48/389055948.db2.gz HWBAYVKERKPGGM-ZFWWWQNUSA-N 1 1 295.346 0.966 40 0 CCABMO C[N@H+]1C[C@H]2[C@H](CN2S(=O)(=O)c2cccs2)C1 ZINC000096250896 389057322 /nfs/dbraw/zinc/05/73/22/389057322.db2.gz JDWCFISIINTPLO-IUCAKERBSA-N 1 1 258.368 0.683 40 0 CCABMO C[N@@H+]1C[C@H]2[C@H](CN2S(=O)(=O)c2cccs2)C1 ZINC000096250896 389057325 /nfs/dbraw/zinc/05/73/25/389057325.db2.gz JDWCFISIINTPLO-IUCAKERBSA-N 1 1 258.368 0.683 40 0 CCABMO CC(=O)N1CCO[C@]2(CCC[N@@H+](C[C@@H]3CCOC3)C2)C1 ZINC000096268782 389057706 /nfs/dbraw/zinc/05/77/06/389057706.db2.gz UYVWESKNGUPQHN-GJZGRUSLSA-N 1 1 282.384 0.736 40 0 CCABMO CC[C@@H](O)[C@H]1CCCC[N@H+]1C[C@H](O)CN1CCCC1=O ZINC000096424708 389060818 /nfs/dbraw/zinc/06/08/18/389060818.db2.gz XWWGBUFRGDHLSK-BFHYXJOUSA-N 1 1 284.400 0.595 40 0 CCABMO CN1CC2(C1)C[N@@H+](Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288870 390465953 /nfs/dbraw/zinc/46/59/53/390465953.db2.gz GFRRBKLSYVECPJ-JKSUJKDBSA-N 1 1 287.407 0.622 40 0 biogenic,in-vitro CCABMO CN1CC2(C1)CN(Cc1ccccc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514288870 390465955 /nfs/dbraw/zinc/46/59/55/390465955.db2.gz GFRRBKLSYVECPJ-JKSUJKDBSA-N 1 1 287.407 0.622 40 0 biogenic,in-vitro CCABMO CN1CC2(C1)CN(Cc1ccccc1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514288870 390465957 /nfs/dbraw/zinc/46/59/57/390465957.db2.gz GFRRBKLSYVECPJ-JKSUJKDBSA-N 1 1 287.407 0.622 40 0 biogenic,in-vitro CCABMO O=S1(=O)N[C@@H]2C[N@H+](C3CCC3)C[C@@H]2Oc2ccccc21 ZINC000514290385 390467665 /nfs/dbraw/zinc/46/76/65/390467665.db2.gz ZTZBCPDCAIQSOV-YPMHNXCESA-N 1 1 294.376 0.963 40 0 biogenic,in-vitro CCABMO Cc1c(O)c(=O)ccn1CC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000575410763 390838577 /nfs/dbraw/zinc/83/85/77/390838577.db2.gz GBQCEWLFDHZPAZ-GHMZBOCLSA-N 1 1 266.341 0.972 40 0 CCABMO O=C(N[C@H]1CCS(=O)(=O)C1)OCC[NH+]1CCCCC1 ZINC000575422089 390839362 /nfs/dbraw/zinc/83/93/62/390839362.db2.gz KVHAFPUZLQOCAE-NSHDSACASA-N 1 1 290.385 0.386 40 0 CCABMO O=S(=O)(c1cccc2cccnc21)N1CC[NH2+]CC1 ZINC000044606377 175215904 /nfs/dbraw/zinc/21/59/04/175215904.db2.gz GKCHBUJQHAZZKY-UHFFFAOYSA-N 1 1 277.349 0.829 40 0 CCABMO C[N@H+]1CCc2nc(NC[C@@H]3CCCO3)[nH]c(=O)c2C1 ZINC000072415036 176399160 /nfs/dbraw/zinc/39/91/60/176399160.db2.gz GWOZBHPMXCUDQM-VIFPVBQESA-N 1 1 264.329 0.349 40 0 CCABMO 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CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(CN)C[NH3+] ZINC000218350820 276506693 /nfs/dbraw/zinc/50/66/93/276506693.db2.gz XJEZLLKCMOVLHY-OLZOCXBDSA-N 1 1 282.409 0.799 40 0 CCABMO CNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2[N@H+]1C(C)C ZINC000096054233 277010166 /nfs/dbraw/zinc/01/01/66/277010166.db2.gz SESKGPGBTQKJLE-RWMBFGLXSA-N 1 1 289.383 0.510 40 0 CCABMO COC[C@]1([NH3+])[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218416358 293296483 /nfs/dbraw/zinc/29/64/83/293296483.db2.gz YTMYGLACTHTXAC-AGIUHOORSA-N 1 1 269.366 0.849 40 0 CCABMO COc1ccccc1[C@@H]1C[N@H+](CCO)CCN1C ZINC000248065106 334294306 /nfs/dbraw/zinc/29/43/06/334294306.db2.gz VZAUDEDPWRTWOU-ZDUSSCGKSA-N 1 1 250.342 0.976 40 0 CCABMO COc1ccccc1[C@@H]1C[N@@H+](CCO)CCN1C ZINC000248065106 334294308 /nfs/dbraw/zinc/29/43/08/334294308.db2.gz VZAUDEDPWRTWOU-ZDUSSCGKSA-N 1 1 250.342 0.976 40 0 CCABMO Cn1nnc2c1[C@H](COCC[NH+](C)C)CN(CC1CC1)C2 ZINC000096060685 185083063 /nfs/dbraw/zinc/08/30/63/185083063.db2.gz LFONPLYJPIKYQX-ZDUSSCGKSA-N 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186221425 /nfs/dbraw/zinc/22/14/25/186221425.db2.gz ZHNJCOPTYRHFGV-BFHYXJOUSA-N 1 1 275.352 0.759 40 0 CCABMO CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1([NH3+])COC ZINC000218088492 351954513 /nfs/dbraw/zinc/95/45/13/351954513.db2.gz UXERZTVVPOBAJZ-IHRRRGAJSA-N 1 1 299.392 0.940 40 0 CCABMO COC[C@@H]1CC[N@H+](C)C2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248132804 352433052 /nfs/dbraw/zinc/43/30/52/352433052.db2.gz NSYGWLDVGHKPBK-GFCCVEGCSA-N 1 1 292.383 0.603 40 0 CCABMO COC[C@@H]1CC[N@@H+](C)C2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248132804 352433054 /nfs/dbraw/zinc/43/30/54/352433054.db2.gz NSYGWLDVGHKPBK-GFCCVEGCSA-N 1 1 292.383 0.603 40 0 CCABMO Cc1cc[nH+]c(N2CCC(S(N)(=O)=O)CC2)c1 ZINC000408281476 358007754 /nfs/dbraw/zinc/00/77/54/358007754.db2.gz VFKFZIQSDAHZEP-UHFFFAOYSA-N 1 1 255.343 0.647 40 0 CCABMO CCn1cncc1C[N@H+]1C[C@@H](CC(N)=O)[C@@H](OC)C1 ZINC000585275675 359258419 /nfs/dbraw/zinc/25/84/19/359258419.db2.gz HXWVSGFKKSBQSG-PWSUYJOCSA-N 1 1 266.345 0.225 40 0 CCABMO C[N@H+]1C[C@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 ZINC000585093970 359246072 /nfs/dbraw/zinc/24/60/72/359246072.db2.gz UVMZAPRJDSFROB-LLVKDONJSA-N 1 1 278.327 0.964 40 0 CCABMO CNC(=O)C[C@H]1C[N@@H+](C2CCOCC2)Cc2ccnn21 ZINC000585112092 359250658 /nfs/dbraw/zinc/25/06/58/359250658.db2.gz KXUJEJTYSQFBJE-ZDUSSCGKSA-N 1 1 278.356 0.555 40 0 CCABMO CNC(=O)C[C@H]1C[N@H+](C2CCOCC2)Cc2ccnn21 ZINC000585112092 359250661 /nfs/dbraw/zinc/25/06/61/359250661.db2.gz KXUJEJTYSQFBJE-ZDUSSCGKSA-N 1 1 278.356 0.555 40 0 CCABMO CO[C@]1(COc2cccc(F)c2)CC[N@H+](CC(N)=O)C1 ZINC000585274967 359256895 /nfs/dbraw/zinc/25/68/95/359256895.db2.gz SHKQZGCDOKXGLZ-CQSZACIVSA-N 1 1 282.315 0.781 40 0 CCABMO CO[C@]1(COc2cccc(F)c2)CC[N@@H+](CC(N)=O)C1 ZINC000585274967 359256897 /nfs/dbraw/zinc/25/68/97/359256897.db2.gz SHKQZGCDOKXGLZ-CQSZACIVSA-N 1 1 282.315 0.781 40 0 CCABMO NC(=O)CC[N@H+]1CC[C@H](Cc2ccccc2F)[C@H](O)C1 ZINC000585276450 359258120 /nfs/dbraw/zinc/25/81/20/359258120.db2.gz AFBVBFCAMBRYJG-TZMCWYRMSA-N 1 1 280.343 0.926 40 0 CCABMO CC(=O)N1CC[N@@H+](CC2(O)CCCCCC2)C[C@H](CO)C1 ZINC000585284689 359260480 /nfs/dbraw/zinc/26/04/80/359260480.db2.gz VGVLCLAPEQWIBU-HNNXBMFYSA-N 1 1 298.427 0.844 40 0 CCABMO Cc1cccc(C[N@@H+]2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C(C)C)n1 ZINC000585294739 359263577 /nfs/dbraw/zinc/26/35/77/359263577.db2.gz IRMDTJYANJUFTN-BARDWOONSA-N 1 1 280.368 0.313 40 0 CCABMO O=C1CO[C@H]2C[N@H+](CCCOc3ccccc3F)C[C@@H]2N1 ZINC000257306257 190030881 /nfs/dbraw/zinc/03/08/81/190030881.db2.gz STLXVKHHKRJCDR-JSGCOSHPSA-N 1 1 294.326 0.794 40 0 CCABMO O=C1CO[C@H]2C[N@@H+](CCCOc3ccccc3F)C[C@@H]2N1 ZINC000257306257 190030882 /nfs/dbraw/zinc/03/08/82/190030882.db2.gz STLXVKHHKRJCDR-JSGCOSHPSA-N 1 1 294.326 0.794 40 0 CCABMO O=C(c1cscn1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257242079 284762099 /nfs/dbraw/zinc/76/20/99/284762099.db2.gz IBAHODGWRLIALY-ZDUSSCGKSA-N 1 1 297.380 0.052 40 0 CCABMO CC(=O)N1CCC[C@@H]1c1nnc2n1CC[N@H+](C)CC2 ZINC000072372754 388962015 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276.402 0.283 40 0 CCABMO O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CC[N@H+]1C3 ZINC000002004304 347963937 /nfs/dbraw/zinc/96/39/37/347963937.db2.gz JVYKIBAJVKEZSQ-HPCHECBXSA-N 1 1 264.369 0.843 40 0 in-vitro CCABMO CC[C@@H](O)[C@H]1CCCC[N@H+]1C[C@@H](O)CN1CCCC1=O ZINC000195530864 351918498 /nfs/dbraw/zinc/91/84/98/351918498.db2.gz XWWGBUFRGDHLSK-MGPQQGTHSA-N 1 1 284.400 0.595 40 0 CCABMO CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(CN)C[NH3+] ZINC000218352248 351956916 /nfs/dbraw/zinc/95/69/16/351956916.db2.gz QYSMUDXLVGZMEK-WDEREUQCSA-N 1 1 288.800 0.754 40 0 CCABMO C[NH+]1CCN(c2ncc(NC(=O)[C@@H]3CCCO3)cn2)CC1 ZINC000224253555 351997027 /nfs/dbraw/zinc/99/70/27/351997027.db2.gz HQBJQCPVHFTHFV-LBPRGKRZSA-N 1 1 291.355 0.346 40 0 CCABMO CNC(=O)[C@@H](C1CC1)[N@H+]1CCC[C@H]1C(=O)NC(C)C ZINC000225404396 352003155 /nfs/dbraw/zinc/00/31/55/352003155.db2.gz DHNYLVZZRLRMSQ-NWDGAFQWSA-N 1 1 267.373 0.500 40 0 biogenic,in-vitro CCABMO Cc1nn(C)c(C)c1CC(=O)NCC[N@@H+]1CC=CCC1 ZINC000280274895 353352195 /nfs/dbraw/zinc/35/21/95/353352195.db2.gz PUZLYAMXNOAAQB-UHFFFAOYSA-N 1 1 276.384 0.958 40 0 CCABMO CC(C)NC(=O)[C@H]1Cn2ncnc2C[N@H+](CC2CC2)C1 ZINC000306136534 354173125 /nfs/dbraw/zinc/17/31/25/354173125.db2.gz PWCMNCFGGYHXOP-GFCCVEGCSA-N 1 1 277.372 0.645 40 0 CCABMO CC(C)NC(=O)[C@H]1Cn2ncnc2C[N@@H+](CC2CC2)C1 ZINC000306136534 354173131 /nfs/dbraw/zinc/17/31/31/354173131.db2.gz PWCMNCFGGYHXOP-GFCCVEGCSA-N 1 1 277.372 0.645 40 0 CCABMO CO[C@]1(CCC(N)=O)CCC[N@@H+](Cc2c[nH]nc2C)C1 ZINC000585276022 359258382 /nfs/dbraw/zinc/25/83/82/359258382.db2.gz LCXDSJZTXIYGGE-AWEZNQCLSA-N 1 1 280.372 0.965 40 0 CCABMO COCc1nnc2n1CC[N@@H+](Cc1cc(C)n[nH]1)[C@@H](C)C2 ZINC000585096848 359247964 /nfs/dbraw/zinc/24/79/64/359247964.db2.gz BQCDGNWJEGMIIG-NSHDSACASA-N 1 1 290.371 0.903 40 0 CCABMO COCc1nnc2n1CC[N@H+](Cc1cc(C)n[nH]1)[C@@H](C)C2 ZINC000585096848 359247971 /nfs/dbraw/zinc/24/79/71/359247971.db2.gz BQCDGNWJEGMIIG-NSHDSACASA-N 1 1 290.371 0.903 40 0 CCABMO COC[C@H]1C[N@@H+](C)C[C@@]12CCN(C(=O)c1ccnn1C)C2 ZINC000585103063 359248998 /nfs/dbraw/zinc/24/89/98/359248998.db2.gz PAJGRFLMIRZZNI-IUODEOHRSA-N 1 1 292.383 0.460 40 0 CCABMO Cc1ccc(OC[C@@]2(O)CC[N@@H+](CCC(N)=O)C2)cc1 ZINC000585269003 359255124 /nfs/dbraw/zinc/25/51/24/359255124.db2.gz HDRKXYZPCIGKCV-OAHLLOKOSA-N 1 1 278.352 0.686 40 0 CCABMO CCN(CC)C(=O)C[N@H+]1CC[C@@H](OC)[C@H](CC(N)=O)C1 ZINC000585275440 359256298 /nfs/dbraw/zinc/25/62/98/359256298.db2.gz CGTNAJNSVLADEL-VXGBXAGGSA-N 1 1 285.388 0.067 40 0 CCABMO CNC(=O)[C@]1(C)C[N@@H+](CC2(O)CCCC2)CCO1 ZINC000585287412 359260381 /nfs/dbraw/zinc/26/03/81/359260381.db2.gz WBNFOERHVKMVML-LBPRGKRZSA-N 1 1 256.346 0.128 40 0 CCABMO CC(C)OC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=[NH+]O1 ZINC000226080007 189769192 /nfs/dbraw/zinc/76/91/92/189769192.db2.gz YWJKWZSFGXWTQT-NSHDSACASA-N 1 1 278.312 0.987 40 0 CCABMO CN(C)C(=O)C[N@@H+]1CCOC[C@H](Cc2cccnc2)C1 ZINC000257200420 190010473 /nfs/dbraw/zinc/01/04/73/190010473.db2.gz ADGFXQIXOAMVQT-CQSZACIVSA-N 1 1 277.368 0.661 40 0 CCABMO CN(C)C(=O)C[N@H+]1CCOC[C@H](Cc2cccnc2)C1 ZINC000257200420 190010474 /nfs/dbraw/zinc/01/04/74/190010474.db2.gz ADGFXQIXOAMVQT-CQSZACIVSA-N 1 1 277.368 0.661 40 0 CCABMO CNC(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1ccccc1OC ZINC000257214753 190013511 /nfs/dbraw/zinc/01/35/11/190013511.db2.gz CNHUGWURQZZRJS-GFCCVEGCSA-N 1 1 291.351 0.197 40 0 CCABMO CNC(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1ccccc1OC ZINC000257214753 190013512 /nfs/dbraw/zinc/01/35/12/190013512.db2.gz CNHUGWURQZZRJS-GFCCVEGCSA-N 1 1 291.351 0.197 40 0 CCABMO CN(C)C(=O)[C@@H]1C[N@H+](C)CCN1C(=O)c1ccc(F)cc1 ZINC000257299719 190029064 /nfs/dbraw/zinc/02/90/64/190029064.db2.gz RRFKOZOSXWWUGR-ZDUSSCGKSA-N 1 1 293.342 0.670 40 0 CCABMO CN(C)C(=O)[C@@H]1C[N@@H+](C)CCN1C(=O)c1ccc(F)cc1 ZINC000257299719 190029065 /nfs/dbraw/zinc/02/90/65/190029065.db2.gz RRFKOZOSXWWUGR-ZDUSSCGKSA-N 1 1 293.342 0.670 40 0 CCABMO O=C(c1cscn1)N1C[C@@H]2C[N@@H+]([C@H]3CCOC3)C[C@@H]2C1 ZINC000096161814 256815165 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CC(=O)N1CC[N@@H+](CCc2ccccc2)C[C@H]1C(N)=O ZINC000257213646 190013068 /nfs/dbraw/zinc/01/30/68/190013068.db2.gz CIMRVNCXMKXODJ-AWEZNQCLSA-N 1 1 275.352 0.247 40 0 CCABMO Cc1nc([C@H]2CCC[N@H+]2CCO)cc(N(C)C)n1 ZINC000257215191 190013411 /nfs/dbraw/zinc/01/34/11/190013411.db2.gz CPCSNGGDIAVPCN-GFCCVEGCSA-N 1 1 250.346 0.980 40 0 CCABMO C[NH+](C)Cc1ccc(CNC(=O)[C@]2(C)CNCCO2)cc1 ZINC000257292881 190027426 /nfs/dbraw/zinc/02/74/26/190027426.db2.gz QNINMQCGTWPZJX-INIZCTEOSA-N 1 1 291.395 0.743 40 0 CCABMO NC(=O)[C@H]([NH2+]CCO)c1ccc(Br)cc1 ZINC000070453692 388955566 /nfs/dbraw/zinc/95/55/66/388955566.db2.gz FNKMASUJKUVOHN-SECBINFHSA-N 1 1 273.130 0.557 40 0 CCABMO CCOCC(=O)N1CCn2cc(C[NH+](C)C)nc2C1 ZINC000096197176 389049881 /nfs/dbraw/zinc/04/98/81/389049881.db2.gz JYQUWFPYSYJPTK-UHFFFAOYSA-N 1 1 266.345 0.323 40 0 CCABMO c1c(CN2CCOCC2)nc2n1CC[N@H+](CC1CC1)C2 ZINC000096197305 389050765 /nfs/dbraw/zinc/05/07/65/389050765.db2.gz GNOIYCNHYCDYFT-UHFFFAOYSA-N 1 1 276.384 0.941 40 0 CCABMO COCC[N@H+]1CCC2(CN(C(=O)c3cccnc3)C2)C1 ZINC000096202484 389051313 /nfs/dbraw/zinc/05/13/13/389051313.db2.gz BASDPIKORVVAFQ-UHFFFAOYSA-N 1 1 275.352 0.876 40 0 CCABMO COCCC(=O)N1CC2(C1)C[C@@H](COC)CC[N@H+]2C ZINC000306133454 389090291 /nfs/dbraw/zinc/09/02/91/389090291.db2.gz MLXVNFKQQPMHEJ-LBPRGKRZSA-N 1 1 270.373 0.592 40 0 CCABMO COc1ccc([C@@H]([NH3+])c2nc(Cn3cncn3)n[nH]2)cc1 ZINC000095533689 389042017 /nfs/dbraw/zinc/04/20/17/389042017.db2.gz QGCXKEDBPWPQEK-GFCCVEGCSA-N 1 1 285.311 0.501 40 0 CCABMO CN1CC[N@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096077118 389044610 /nfs/dbraw/zinc/04/46/10/389044610.db2.gz XXRKSFCTWDTDDL-UHFFFAOYSA-N 1 1 275.356 0.219 40 0 CCABMO CN1CC[N@@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096077118 389044612 /nfs/dbraw/zinc/04/46/12/389044612.db2.gz XXRKSFCTWDTDDL-UHFFFAOYSA-N 1 1 275.356 0.219 40 0 CCABMO C[C@@]1([NH2+]CCNCc2ccccc2)CCS(=O)(=O)C1 ZINC000575422853 390840267 /nfs/dbraw/zinc/84/02/67/390840267.db2.gz WRYSNFJMWNGDCU-CQSZACIVSA-N 1 1 282.409 0.943 40 0 CCABMO COc1ccc(CNC(=O)[C@@H](C)N2CC[NH+](C)CC2)cc1 ZINC000022585760 171393065 /nfs/dbraw/zinc/39/30/65/171393065.db2.gz SVAGJNILYGQJNR-CYBMUJFWSA-N 1 1 291.395 0.947 40 0 CCABMO O=C(C1CCN(C2CC[NH2+]CC2)CC1)N1CCOCC1 ZINC000040428027 174258689 /nfs/dbraw/zinc/25/86/89/174258689.db2.gz WDRCEKCBFAZFGX-UHFFFAOYSA-N 1 1 281.400 0.309 40 0 CCABMO CN(C)C(=O)[C@H]1CCC[N@H+](Cc2nccn2C)C1 ZINC000072368067 176382631 /nfs/dbraw/zinc/38/26/31/176382631.db2.gz CQPOALPIJKDODP-NSHDSACASA-N 1 1 250.346 0.720 40 0 CCABMO CN(C)C(=O)[C@H]1CCC[N@@H+](Cc2nccn2C)C1 ZINC000072368067 176382632 /nfs/dbraw/zinc/38/26/32/176382632.db2.gz CQPOALPIJKDODP-NSHDSACASA-N 1 1 250.346 0.720 40 0 CCABMO COCC[N@@H+]1C[C@H]2C[C@@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000247823563 277228025 /nfs/dbraw/zinc/22/80/25/277228025.db2.gz DXHIWANSKMESFO-JHJVBQTASA-N 1 1 268.357 0.345 40 0 CCABMO COCC[N@H+]1C[C@H]2C[C@@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000247823563 277228027 /nfs/dbraw/zinc/22/80/27/277228027.db2.gz DXHIWANSKMESFO-JHJVBQTASA-N 1 1 268.357 0.345 40 0 CCABMO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CN)C[NH3+] ZINC000218397503 277501015 /nfs/dbraw/zinc/50/10/15/277501015.db2.gz SLCOTDBYPMEJOA-GHMZBOCLSA-N 1 1 272.345 0.240 40 0 CCABMO CC(=O)N1CCOC[C@@]2(C[N@@H+](CC3CC3)CCO2)C1 ZINC000096049922 278048041 /nfs/dbraw/zinc/04/80/41/278048041.db2.gz HYFAECXKCREFNA-CQSZACIVSA-N 1 1 268.357 0.346 40 0 CCABMO O=C(C[C@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O)NC1CC1 ZINC000095117670 295550671 /nfs/dbraw/zinc/55/06/71/295550671.db2.gz NJUAPHDAYSTOMW-HBNTYKKESA-N 1 1 251.330 0.054 40 0 CCABMO O=C1[C@@H](CN2CCOCC2)CCC[C@@H]1C[NH+]1CCOCC1 ZINC000031842040 304697037 /nfs/dbraw/zinc/69/70/37/304697037.db2.gz NKTBQZYCBJWBDL-HUUCEWRRSA-N 1 1 296.411 0.636 40 0 CCABMO Cn1cc(C[N@H+]2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1 ZINC000096053649 185073806 /nfs/dbraw/zinc/07/38/06/185073806.db2.gz ANINZMMZYMXKIO-JSGCOSHPSA-N 1 1 298.350 0.305 40 0 CCABMO COC[C@@H]1C[N@H+](Cc2cnn(C)c2)Cc2cn(C)nc21 ZINC000096059806 185081911 /nfs/dbraw/zinc/08/19/11/185081911.db2.gz IXQCPEGIYLFKRX-ZDUSSCGKSA-N 1 1 275.356 0.899 40 0 CCABMO COC[C@@H]1C[N@@H+](Cc2cnn(C)c2)Cc2cn(C)nc21 ZINC000096059806 185081913 /nfs/dbraw/zinc/08/19/13/185081913.db2.gz IXQCPEGIYLFKRX-ZDUSSCGKSA-N 1 1 275.356 0.899 40 0 CCABMO Cn1cc(C[C@H]2[C@H](O)CC[N@H+]2Cc2ccccn2)cn1 ZINC000096061619 185082531 /nfs/dbraw/zinc/08/25/31/185082531.db2.gz CJUOCDCZPOOONS-LSDHHAIUSA-N 1 1 272.352 0.993 40 0 CCABMO OCC[N@H+]1CC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 ZINC000096072915 185088130 /nfs/dbraw/zinc/08/81/30/185088130.db2.gz QEWXEVJLIQNJRX-KBPBESRZSA-N 1 1 264.325 0.686 40 0 CCABMO CNC(=O)C(C)(C)[N@@H+]1CCC[C@H]1C(=O)NCC1CC1 ZINC000096113059 185101469 /nfs/dbraw/zinc/10/14/69/185101469.db2.gz BNDBBHOCNLCVEX-NSHDSACASA-N 1 1 267.373 0.502 40 0 biogenic,in-vitro CCABMO CNC(=O)C(C)(C)[N@H+]1CCC[C@H]1C(=O)NCC1CC1 ZINC000096113059 185101471 /nfs/dbraw/zinc/10/14/71/185101471.db2.gz BNDBBHOCNLCVEX-NSHDSACASA-N 1 1 267.373 0.502 40 0 biogenic,in-vitro CCABMO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)NCCC(C)C ZINC000006953148 348006520 /nfs/dbraw/zinc/00/65/20/348006520.db2.gz ZGZSIKAELSIWHS-LBPRGKRZSA-N 1 1 269.389 0.749 40 0 CCABMO Cc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH3+])C(=O)[O-])cc1 ZINC000039403915 348229830 /nfs/dbraw/zinc/22/98/30/348229830.db2.gz YMCMESUQAMSJMB-LLVKDONJSA-N 1 1 265.313 0.325 40 0 CCABMO CNC(=O)[C@H]1C[N@@H+](Cc2ccncc2)[C@@H]2CCO[C@@H]21 ZINC000108525526 186221511 /nfs/dbraw/zinc/22/15/11/186221511.db2.gz KGWAALGXAUNXLQ-YNEHKIRRSA-N 1 1 261.325 0.417 40 0 CCABMO C[NH2+]Cc1nc(CN2C(=O)c3ccccc3C2=O)no1 ZINC000218701223 351960756 /nfs/dbraw/zinc/96/07/56/351960756.db2.gz ZQWXZASFINGWNP-UHFFFAOYSA-N 1 1 272.264 0.585 40 0 CCABMO C[C@@H]1C[C@H](C)C[N@H+](Cc2c(N)n(C)c(=O)[nH]c2=O)C1 ZINC000219780035 351969703 /nfs/dbraw/zinc/96/97/03/351969703.db2.gz LJHHJBJMLXLOSN-DTORHVGOSA-N 1 1 266.345 0.134 40 0 CCABMO C[NH2+]CC(=O)N1CCC[C@H]1c1nccc(CN(C)C)n1 ZINC000257234327 352551572 /nfs/dbraw/zinc/55/15/72/352551572.db2.gz GTAFLPYIARNRTP-LBPRGKRZSA-N 1 1 277.372 0.421 40 0 CCABMO C[N@H+]1C[C@@H]2COCCN2C2(CN(Cc3cccnc3)C2)C1 ZINC000604381648 363192367 /nfs/dbraw/zinc/19/23/67/363192367.db2.gz JDXHSZLLDROPKK-OAHLLOKOSA-N 1 1 288.395 0.282 40 0 biogenic,in-vitro CCABMO COC[C@@H]1CC[N@H+](C)C2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000575404126 359043661 /nfs/dbraw/zinc/04/36/61/359043661.db2.gz PZWZONSGNFGGGC-GFCCVEGCSA-N 1 1 290.367 0.659 40 0 CCABMO COC[C@@H]1CC[N@@H+](C)C2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000575404126 359043665 /nfs/dbraw/zinc/04/36/65/359043665.db2.gz PZWZONSGNFGGGC-GFCCVEGCSA-N 1 1 290.367 0.659 40 0 CCABMO CC(C)[N@@H+](C)CC(=O)N1Cc2ncn(C)c2C[C@@H]1CO ZINC000585094831 359245880 /nfs/dbraw/zinc/24/58/80/359245880.db2.gz OQTHDIDQTLJGJZ-LLVKDONJSA-N 1 1 280.372 0.006 40 0 CCABMO COCc1nnc2n1CC[N@H+](Cc1cn[nH]c1)[C@H](C)C2 ZINC000585097434 359247639 /nfs/dbraw/zinc/24/76/39/359247639.db2.gz JZTSXGRZSOYQJC-SNVBAGLBSA-N 1 1 276.344 0.594 40 0 CCABMO COCC[C@H]1CO[C@H]2C[N@@H+](CC(=O)N(C)C)C[C@@H]12 ZINC000248061907 285181592 /nfs/dbraw/zinc/18/15/92/285181592.db2.gz ZDBBLULLXHTOJF-SRVKXCTJSA-N 1 1 256.346 0.058 40 0 CCABMO COC[C@@H]1C[N@@H+](CC2CCOCC2)Cc2nnn(C)c21 ZINC000096060641 285299882 /nfs/dbraw/zinc/29/98/82/285299882.db2.gz KFORPHUPTJMNOI-LBPRGKRZSA-N 1 1 280.372 0.787 40 0 CCABMO COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@@H]2CC[C@H]1[N@H+]2C ZINC000004804523 388760412 /nfs/dbraw/zinc/76/04/12/388760412.db2.gz FUROGEMEBUZQHT-JRPNMDOOSA-N 1 1 295.335 0.701 40 0 CCABMO Cn1cc(C[N@H+]2CC[C@H](O)[C@@H]2Cc2cccnc2)cn1 ZINC000096200433 389051812 /nfs/dbraw/zinc/05/18/12/389051812.db2.gz BCFQITGJXBZESZ-GJZGRUSLSA-N 1 1 272.352 0.993 40 0 CCABMO O=C1[C@H]2C[N@@H+](CC3CC3)C[C@H]2CN1c1cncnc1 ZINC000096245192 389055939 /nfs/dbraw/zinc/05/59/39/389055939.db2.gz BTPAVVAPTAXYDP-AAEUAGOBSA-N 1 1 258.325 0.781 40 0 CCABMO CCS(=O)(=O)[C@@H](CO)[C@@H]([NH3+])c1ccccc1F ZINC000096525240 389064907 /nfs/dbraw/zinc/06/49/07/389064907.db2.gz OTOXCZPXHIRPDD-QWRGUYRKSA-N 1 1 261.318 0.621 40 0 CCABMO CC(C)[N@@H+]1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 ZINC000306130666 389090375 /nfs/dbraw/zinc/09/03/75/389090375.db2.gz JMMRPJZSDPJATR-STQMWFEESA-N 1 1 292.383 0.744 40 0 CCABMO CC(C)[N@H+]1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 ZINC000306130666 389090377 /nfs/dbraw/zinc/09/03/77/389090377.db2.gz JMMRPJZSDPJATR-STQMWFEESA-N 1 1 292.383 0.744 40 0 CCABMO Cc1nnsc1CNC(=O)[C@]1(C)C[N@H+](C)CCO1 ZINC000205682731 389130072 /nfs/dbraw/zinc/13/00/72/389130072.db2.gz MVWONOXFINXFHV-NSHDSACASA-N 1 1 270.358 0.183 40 0 CCABMO Cc1nnsc1CNC(=O)[C@]1(C)C[N@@H+](C)CCO1 ZINC000205682731 389130075 /nfs/dbraw/zinc/13/00/75/389130075.db2.gz MVWONOXFINXFHV-NSHDSACASA-N 1 1 270.358 0.183 40 0 CCABMO C[C@H]1CCC[C@H]1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022823097 171399759 /nfs/dbraw/zinc/39/97/59/171399759.db2.gz IPEVRAKFVVFBAI-BFHYXJOUSA-N 1 1 256.390 0.800 40 0 CCABMO CNC(=O)CCc1cccc([C@H]2CCC[N@@H+](CCO)C2)n1 ZINC000072360442 176376986 /nfs/dbraw/zinc/37/69/86/176376986.db2.gz VNYNKTBNDIGRJV-ZDUSSCGKSA-N 1 1 291.395 0.932 40 0 CCABMO CNC(=O)[C@@H]1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2O1 ZINC000096042980 277246188 /nfs/dbraw/zinc/24/61/88/277246188.db2.gz ZTVVMSVEQQSCRB-RWMBFGLXSA-N 1 1 278.356 0.146 40 0 CCABMO CNC(=O)[C@@H]1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@H]2O1 ZINC000096042980 277246191 /nfs/dbraw/zinc/24/61/91/277246191.db2.gz ZTVVMSVEQQSCRB-RWMBFGLXSA-N 1 1 278.356 0.146 40 0 CCABMO CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CN)C[NH3+] ZINC000218011332 278117074 /nfs/dbraw/zinc/11/70/74/278117074.db2.gz NGKLPCXTNQTFRO-GHMZBOCLSA-N 1 1 254.355 0.101 40 0 CCABMO C[N@H+]1C[C@@H]2CN(C(=O)N3CCOCC3)CCN2C(C)(C)C1 ZINC000253405443 290284485 /nfs/dbraw/zinc/28/44/85/290284485.db2.gz SJTCICPZUMMJPQ-CYBMUJFWSA-N 1 1 296.415 0.149 40 0 biogenic,in-vitro CCABMO Nc1ccc(-c2n[nH]c(CC[NH+]3CCOCC3)n2)cc1 ZINC000062719535 527464137 /nfs/dbraw/zinc/46/41/37/527464137.db2.gz WJLKGJQBZAWSTB-UHFFFAOYSA-N 1 1 273.340 0.929 40 0 CCABMO Nc1cccc(-c2n[nH]c(CC[NH+]3CCOCC3)n2)c1 ZINC000062719532 527511694 /nfs/dbraw/zinc/51/16/94/527511694.db2.gz PSZLWZXTMOQKQQ-UHFFFAOYSA-N 1 1 273.340 0.929 40 0 CCABMO O=C1C[C@H]2[C@@H](CC[N@H+]2Cc2ccc3c(c2)OCO3)N1 ZINC000097954347 230388601 /nfs/dbraw/zinc/38/86/01/230388601.db2.gz REXKCQGHORUYMQ-MNOVXSKESA-N 1 1 260.293 0.878 40 0 CCABMO [NH3+][C@H](c1nc(Cn2cncn2)n[nH]1)c1ccc(F)cc1 ZINC000095533280 185007083 /nfs/dbraw/zinc/00/70/83/185007083.db2.gz ATLDVXUOTDLEEG-NSHDSACASA-N 1 1 273.275 0.632 40 0 CCABMO C[N@H+]1CC[C@H]2C[C@H](C(=O)NCCc3ccccn3)O[C@@H]2C1 ZINC000096066148 185084185 /nfs/dbraw/zinc/08/41/85/185084185.db2.gz DFHDXXBLIOBXTG-NWANDNLSSA-N 1 1 289.379 0.850 40 0 CCABMO C[N@H+]1C[C@@H]2COC[C@@H](CC(=O)NCC3CCOCC3)[C@@H]2C1 ZINC000096065269 185084200 /nfs/dbraw/zinc/08/42/00/185084200.db2.gz WIFISEWTTOGURC-KFWWJZLASA-N 1 1 296.411 0.744 40 0 CCABMO COCC[N@H+]1CCc2ncc(CN3CCCC3)n2CC1 ZINC000096067894 185085771 /nfs/dbraw/zinc/08/57/71/185085771.db2.gz HSTCLSAVMDSEMT-UHFFFAOYSA-N 1 1 278.400 0.983 40 0 CCABMO COCC[N@@H+]1CCc2ncc(CN3CCCC3)n2CC1 ZINC000096067894 185085773 /nfs/dbraw/zinc/08/57/73/185085773.db2.gz HSTCLSAVMDSEMT-UHFFFAOYSA-N 1 1 278.400 0.983 40 0 CCABMO C[N@H+]1C[C@@H]2COC[C@]2(C(=O)NCc2cccs2)C1 ZINC000096110080 185100168 /nfs/dbraw/zinc/10/01/68/185100168.db2.gz ZJKCZRMUAXYPAA-ZWNOBZJWSA-N 1 1 266.366 0.943 40 0 CCABMO C[NH+](C)Cc1cncc([C@H]2CCCN2S(C)(=O)=O)n1 ZINC000257264618 282150993 /nfs/dbraw/zinc/15/09/93/282150993.db2.gz LVHOBEAVWJDAPB-GFCCVEGCSA-N 1 1 284.385 0.635 40 0 CCABMO Nc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000006383023 348004646 /nfs/dbraw/zinc/00/46/46/348004646.db2.gz LLTVQQOAWCNPMD-UHFFFAOYSA-N 1 1 256.309 0.910 40 0 CCABMO C[NH+]1CCN(C(=O)c2cccc(NS(C)(=O)=O)c2)CC1 ZINC000013677902 348029574 /nfs/dbraw/zinc/02/95/74/348029574.db2.gz SZBLKXKQZJRUCS-UHFFFAOYSA-N 1 1 297.380 0.446 40 0 CCABMO CNC(=O)[C@@]1(C)CCC[N@@H+](Cc2cnn(C)c2)C1 ZINC000019745916 348068129 /nfs/dbraw/zinc/06/81/29/348068129.db2.gz MOCBZENQPCFDTO-ZDUSSCGKSA-N 1 1 250.346 0.768 40 0 CCABMO Cc1cnnn1C[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2CCO ZINC000253599247 352537545 /nfs/dbraw/zinc/53/75/45/352537545.db2.gz ONHNEPGXTGKDHL-AVGNSLFASA-N 1 1 266.345 0.058 40 0 CCABMO [NH3+][C@@H](CCC[C@H]([NH3+])C(=O)OCc1ccccc1)C(=O)[O-] ZINC000059528829 348638120 /nfs/dbraw/zinc/63/81/20/348638120.db2.gz JVEUTCWLEJSEDI-RYUDHWBXSA-N 1 1 280.324 0.639 40 0 CCABMO OC[C@H]1CCC[N@@H+](Cc2ccnc(N3CCOCC3)n2)C1 ZINC000072397385 348922074 /nfs/dbraw/zinc/92/20/74/348922074.db2.gz MLGWSRAYMBHDGQ-ZDUSSCGKSA-N 1 1 292.383 0.518 40 0 CCABMO COC(=O)C1([NH3+])CC2(CN(C(=O)OC(C)(C)C)C2)C1 ZINC000306145333 354173447 /nfs/dbraw/zinc/17/34/47/354173447.db2.gz BQZFSYIHWFYSBV-UHFFFAOYSA-N 1 1 270.329 0.888 40 0 CCABMO c1[nH]nnc1CN1CCOC[C@@]2(CCC[NH2+]C2)C1 ZINC000306144979 354173506 /nfs/dbraw/zinc/17/35/06/354173506.db2.gz ZTWQWORHSVWBLU-GFCCVEGCSA-N 1 1 251.334 0.007 40 0 CCABMO C[N@H+]1CCC[C@H]1CCN1CCC[C@H](n2cc(CO)nn2)C1 ZINC000328768182 202047636 /nfs/dbraw/zinc/04/76/36/202047636.db2.gz HXIHWCRDNRUSLM-GJZGRUSLSA-N 1 1 293.415 0.892 40 0 CCABMO C[N@@H+]1Cc2cncn2[C@H](COCC(=O)N2CCCC2)C1 ZINC000247961204 283256832 /nfs/dbraw/zinc/25/68/32/283256832.db2.gz DVCHMONFONRBJD-ZDUSSCGKSA-N 1 1 278.356 0.509 40 0 CCABMO C[N@@H+]1C[C@H](CO)CC12CN(C(=O)c1ccco1)C2 ZINC000585093783 359246162 /nfs/dbraw/zinc/24/61/62/359246162.db2.gz FWMBJCKJIPRPOJ-SNVBAGLBSA-N 1 1 250.298 0.418 40 0 CCABMO C[N@H+]1C[C@H](CO)CC12CN(C(=O)c1ccco1)C2 ZINC000585093783 359246169 /nfs/dbraw/zinc/24/61/69/359246169.db2.gz FWMBJCKJIPRPOJ-SNVBAGLBSA-N 1 1 250.298 0.418 40 0 CCABMO COC[C@@H]1C[N@@H+](C)C2(CN(Cc3cc(C)n[nH]3)C2)C1 ZINC000585093717 359246757 /nfs/dbraw/zinc/24/67/57/359246757.db2.gz ACIZUIPCNTVMSI-LBPRGKRZSA-N 1 1 264.373 0.871 40 0 CCABMO COC[C@@H]1C[N@H+](C)C2(CN(Cc3cc(C)[nH]n3)C2)C1 ZINC000585093717 359246760 /nfs/dbraw/zinc/24/67/60/359246760.db2.gz ACIZUIPCNTVMSI-LBPRGKRZSA-N 1 1 264.373 0.871 40 0 CCABMO COC[C@@H]1C[N@@H+](C)C2(CN(Cc3cc(C)[nH]n3)C2)C1 ZINC000585093717 359246764 /nfs/dbraw/zinc/24/67/64/359246764.db2.gz ACIZUIPCNTVMSI-LBPRGKRZSA-N 1 1 264.373 0.871 40 0 CCABMO COC[C@]1(CC(N)=O)CCC[N@H+]1Cc1ccnc(C)n1 ZINC000585276896 359258034 /nfs/dbraw/zinc/25/80/34/359258034.db2.gz SOPUUBFTSNJEJK-CQSZACIVSA-N 1 1 278.356 0.641 40 0 CCABMO Cn1ccnc1C[N@@H+]1C[C@H](c2ccccc2)[C@@H](O)[C@H]1CO ZINC000585292707 359263789 /nfs/dbraw/zinc/26/37/89/359263789.db2.gz NOXBSEIYLDFTGM-IIAWOOMASA-N 1 1 287.363 0.741 40 0 CCABMO Cn1ccnc1C[N@H+]1C[C@H](c2ccccc2)[C@@H](O)[C@H]1CO ZINC000585292707 359263796 /nfs/dbraw/zinc/26/37/96/359263796.db2.gz NOXBSEIYLDFTGM-IIAWOOMASA-N 1 1 287.363 0.741 40 0 CCABMO CC(C)Nc1ncc(C2=[NH+]O[C@](C)(C(N)=O)C2)cn1 ZINC000226084398 189769534 /nfs/dbraw/zinc/76/95/34/189769534.db2.gz SAFCFJXGTJSZLS-LBPRGKRZSA-N 1 1 263.301 0.665 40 0 CCABMO O=C(C[N@@H+]1CCC[C@H](c2ccnc(=O)[nH]2)C1)N1CCCC1 ZINC000257227005 190015464 /nfs/dbraw/zinc/01/54/64/190015464.db2.gz FNFAXVLSDKGXNU-LBPRGKRZSA-N 1 1 290.367 0.984 40 0 CCABMO O=C(C[N@H+]1CCC[C@H](c2ccnc(=O)[nH]2)C1)N1CCCC1 ZINC000257227005 190015465 /nfs/dbraw/zinc/01/54/65/190015465.db2.gz FNFAXVLSDKGXNU-LBPRGKRZSA-N 1 1 290.367 0.984 40 0 CCABMO CNC(=O)[C@@H]1CN(Cc2cccnc2NC)CC[N@@H+](C)C1 ZINC000257222004 190014459 /nfs/dbraw/zinc/01/44/59/190014459.db2.gz DRMWCLCZMBYFCI-ZDUSSCGKSA-N 1 1 291.399 0.233 40 0 CCABMO CNc1ccc(C[C@@H]2COCC[N@@H+](CCOC)C2)nn1 ZINC000257343853 190037649 /nfs/dbraw/zinc/03/76/49/190037649.db2.gz ZUQXWZQTKPWVAJ-LBPRGKRZSA-N 1 1 280.372 0.656 40 0 CCABMO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)C=C(C)C)C[C@@H]21 ZINC000108532113 285053368 /nfs/dbraw/zinc/05/33/68/285053368.db2.gz VPFSNVPTIPFLPE-KBPBESRZSA-N 1 1 282.384 0.901 40 0 CCABMO COCC[N@H+]1CCO[C@H]2CCN(C(=O)C=C(C)C)C[C@@H]21 ZINC000108532113 285053370 /nfs/dbraw/zinc/05/33/70/285053370.db2.gz VPFSNVPTIPFLPE-KBPBESRZSA-N 1 1 282.384 0.901 40 0 CCABMO COC[C@@]1([NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000252515187 256689728 /nfs/dbraw/zinc/68/97/28/256689728.db2.gz HUWOEIJRDUXSEU-UPJWGTAASA-N 1 1 299.348 0.270 40 0 CCABMO CN(C)c1ncnc2c1CC[N@@H+](C[C@@H]1CCOC1)CC2 ZINC000096187686 389047832 /nfs/dbraw/zinc/04/78/32/389047832.db2.gz FXLWSXMMFZJKDP-LBPRGKRZSA-N 1 1 276.384 0.980 40 0 CCABMO CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CC[N@H+]2C1 ZINC000096183149 389048442 /nfs/dbraw/zinc/04/84/42/389048442.db2.gz LGSCWUFPJSGNGB-QWHCGFSZSA-N 1 1 277.368 0.960 40 0 CCABMO CCS(=O)(=O)[C@H](CO)[C@H]([NH3+])c1ccc(F)cc1 ZINC000096525229 389064684 /nfs/dbraw/zinc/06/46/84/389064684.db2.gz KLDVCIRPTLFFQT-GHMZBOCLSA-N 1 1 261.318 0.621 40 0 CCABMO CC(C)NC(=O)[C@H]1C[N@@H+](C2CCOCC2)Cc2ccnn21 ZINC000248027080 389244197 /nfs/dbraw/zinc/24/41/97/389244197.db2.gz WHHICVBAJVFCIV-CQSZACIVSA-N 1 1 292.383 0.943 40 0 CCABMO CC(C)NC(=O)[C@H]1C[N@H+](C2CCOCC2)Cc2ccnn21 ZINC000248027080 389244199 /nfs/dbraw/zinc/24/41/99/389244199.db2.gz WHHICVBAJVFCIV-CQSZACIVSA-N 1 1 292.383 0.943 40 0 CCABMO CCCC[N@@H+](C)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514289727 390465936 /nfs/dbraw/zinc/46/59/36/390465936.db2.gz ZNLQFPZOBLUJGU-RWMBFGLXSA-N 1 1 270.373 0.373 40 0 biogenic,in-vitro CCABMO CCC[N@@H+]1C[C@H]2NS(=O)(=O)c3ccccc3O[C@H]2C1 ZINC000514288965 390466070 /nfs/dbraw/zinc/46/60/70/390466070.db2.gz DOTJHKBFQGCTDJ-PWSUYJOCSA-N 1 1 282.365 0.820 40 0 biogenic,in-vitro CCABMO CCC[N@H+]1C[C@H]2NS(=O)(=O)c3ccccc3O[C@H]2C1 ZINC000514288965 390466074 /nfs/dbraw/zinc/46/60/74/390466074.db2.gz DOTJHKBFQGCTDJ-PWSUYJOCSA-N 1 1 282.365 0.820 40 0 biogenic,in-vitro CCABMO CN1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290127 390466172 /nfs/dbraw/zinc/46/61/72/390466172.db2.gz UCYZRIQLTCZNJX-HUUCEWRRSA-N 1 1 288.395 0.017 40 0 biogenic,in-vitro CCABMO CC(C)C[N@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(C)C2)C1 ZINC000514289212 390466209 /nfs/dbraw/zinc/46/62/09/390466209.db2.gz JOPOUFAPIBMEEG-QWHCGFSZSA-N 1 1 253.390 0.077 40 0 biogenic,in-vitro CCABMO C[C@]1([NH2+]CCNCc2ccccc2)CCS(=O)(=O)C1 ZINC000575422848 390840603 /nfs/dbraw/zinc/84/06/03/390840603.db2.gz WRYSNFJMWNGDCU-AWEZNQCLSA-N 1 1 282.409 0.943 40 0 CCABMO COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@@H](C)[N@H+]2C)cc1OC ZINC000005722348 170133344 /nfs/dbraw/zinc/13/33/44/170133344.db2.gz WCNPJVPXLWJQIR-DGJRKYIQSA-N 1 1 267.325 0.801 40 0 biogenic CCABMO COC(=O)CNC(=O)[C@@H]([NH3+])CSC(=O)c1ccccc1 ZINC000006482260 170205088 /nfs/dbraw/zinc/20/50/88/170205088.db2.gz OHSGXPAYZXLYPP-JTQLQIEISA-N 1 1 296.348 0.177 40 0 CCABMO COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)[N@H+]2C)cc1OC ZINC000014929190 170648731 /nfs/dbraw/zinc/64/87/31/170648731.db2.gz WCNPJVPXLWJQIR-ULTHFGNCSA-N 1 1 267.325 0.801 40 0 biogenic CCABMO CCN(CC)CC[NH2+]CC(=O)NC[C@@H]1CCCO1 ZINC000022586256 171393525 /nfs/dbraw/zinc/39/35/25/171393525.db2.gz AUHIGXVGBQIVRQ-LBPRGKRZSA-N 1 1 257.378 0.213 40 0 CCABMO CN(C)S(=O)(=O)c1ccc(C[N@H+]2CCC[C@H](O)C2)cc1 ZINC000072202888 176341615 /nfs/dbraw/zinc/34/16/15/176341615.db2.gz CLMDFOHIJFWAMX-ZDUSSCGKSA-N 1 1 298.408 0.894 40 0 CCABMO CC(=O)NCCNc1ccc(C[C@@H]2CCC[N@H+](C)C2)nn1 ZINC000072386943 176392508 /nfs/dbraw/zinc/39/25/08/176392508.db2.gz RRVUDRJZUCYYPR-ZDUSSCGKSA-N 1 1 291.399 0.909 40 0 CCABMO COC[C@]1([NH3+])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O ZINC000218137310 277269636 /nfs/dbraw/zinc/26/96/36/277269636.db2.gz HUWOEIJRDUXSEU-AVGNSLFASA-N 1 1 299.348 0.270 40 0 CCABMO Cc1nc2c(c(N3CC[NH+](C)CC3)n1)CCN(C)C2 ZINC000019286221 282010168 /nfs/dbraw/zinc/01/01/68/282010168.db2.gz UWIRVYIRXFABRI-UHFFFAOYSA-N 1 1 261.373 0.525 40 0 CCABMO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1nccs1 ZINC000192680699 529103146 /nfs/dbraw/zinc/10/31/46/529103146.db2.gz TZNINQQEFIVIDV-VIFPVBQESA-N 1 1 282.369 0.682 40 0 CCABMO COCCN1CC[C@H]2C[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1=O ZINC000096054613 185076320 /nfs/dbraw/zinc/07/63/20/185076320.db2.gz MPVACJWTLPDMNC-KBPBESRZSA-N 1 1 292.383 0.347 40 0 CCABMO CN(C)C(=O)COC[C@]12COC[C@H]1C[N@@H+](CC1CCC1)C2 ZINC000096108709 185099683 /nfs/dbraw/zinc/09/96/83/185099683.db2.gz HOROOQIXKFQKNG-ZBFHGGJFSA-N 1 1 296.411 0.840 40 0 CCABMO CN(C)C(=O)NC[C@]12COC[C@H]1C[N@@H+](Cc1ccco1)C2 ZINC000096110964 185100847 /nfs/dbraw/zinc/10/08/47/185100847.db2.gz FNZGPLWNGMGEHL-DOMZBBRYSA-N 1 1 293.367 0.999 40 0 CCABMO COCCO[C@H]1COCC[N@H+](C2CCOCC2)C1 ZINC000085436036 179063144 /nfs/dbraw/zinc/06/31/44/179063144.db2.gz MZWSBOAUAGJSFQ-CYBMUJFWSA-N 1 1 259.346 0.529 40 0 biogenic,in-vitro CCABMO C[NH+]1CCN(Cc2nnnn2Cc2ccccc2)CC1 ZINC000019590082 348065945 /nfs/dbraw/zinc/06/59/45/348065945.db2.gz AIPOGRDVGVXQOV-UHFFFAOYSA-N 1 1 272.356 0.469 40 0 CCABMO C[NH+]1CCN(CC(=O)NCCc2ccccc2)CC1 ZINC000019589991 348066021 /nfs/dbraw/zinc/06/60/21/348066021.db2.gz NLLIQNDTFGLBIG-UHFFFAOYSA-N 1 1 261.369 0.593 40 0 CCABMO CCOC(=O)[C@H](C)NCCCC[C@H]([NH3+])C(=O)OC ZINC000065740843 348726400 /nfs/dbraw/zinc/72/64/00/348726400.db2.gz WJTUJLFAVAPQNV-UWVGGRQHSA-N 1 1 260.334 0.198 40 0 in-vitro CCABMO Cc1cc(N2CCN(C(=O)c3cnccn3)CC2)nc(C)[nH+]1 ZINC000069338830 348841948 /nfs/dbraw/zinc/84/19/48/348841948.db2.gz GQUHOBXVGUKYDN-UHFFFAOYSA-N 1 1 298.350 0.846 40 0 CCABMO CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(CN)C[NH3+] ZINC000218352345 351957015 /nfs/dbraw/zinc/95/70/15/351957015.db2.gz QYSMUDXLVGZMEK-QWRGUYRKSA-N 1 1 288.800 0.754 40 0 CCABMO O=C(NCCc1nc2ccc(F)cc2[nH]1)[C@@H]1CC[NH2+]C1 ZINC000237720319 352281015 /nfs/dbraw/zinc/28/10/15/352281015.db2.gz XGOJPZYQSLOLCC-SECBINFHSA-N 1 1 276.315 0.970 40 0 CCABMO CCOC[C@H]1CC[N@H+](C)C2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000306135283 354173026 /nfs/dbraw/zinc/17/30/26/354173026.db2.gz OMLXCSIRGWUFOR-LBPRGKRZSA-N 1 1 292.383 0.983 40 0 CCABMO CCOC[C@H]1CC[N@@H+](C)C2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000306135283 354173029 /nfs/dbraw/zinc/17/30/29/354173029.db2.gz OMLXCSIRGWUFOR-LBPRGKRZSA-N 1 1 292.383 0.983 40 0 CCABMO CCOC[C@H]1CC[N@H+](C)C2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC000306135283 354173032 /nfs/dbraw/zinc/17/30/32/354173032.db2.gz OMLXCSIRGWUFOR-LBPRGKRZSA-N 1 1 292.383 0.983 40 0 CCABMO CCOC[C@H]1CC[N@@H+](C)C2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC000306135283 354173035 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Cn1nccc1C(=O)NCC[C@@H]1CCOC12C[NH+](C)C2 ZINC000248086834 352431644 /nfs/dbraw/zinc/43/16/44/352431644.db2.gz SRPJZIIAHCZITM-LLVKDONJSA-N 1 1 278.356 0.261 40 0 CCABMO COCC[N@@H+]1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000248254475 352433378 /nfs/dbraw/zinc/43/33/78/352433378.db2.gz UBYUDQUAIOVPBW-FRRDWIJNSA-N 1 1 270.373 0.494 40 0 CCABMO COCC[N@H+]1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000248254475 352433382 /nfs/dbraw/zinc/43/33/82/352433382.db2.gz UBYUDQUAIOVPBW-FRRDWIJNSA-N 1 1 270.373 0.494 40 0 CCABMO Cn1nnc2c1[C@@H](COCc1ccccn1)C[NH2+]C2 ZINC000306129183 354173147 /nfs/dbraw/zinc/17/31/47/354173147.db2.gz HWQXHGCMIGEORD-SNVBAGLBSA-N 1 1 259.313 0.614 40 0 CCABMO COc1ccc(C[NH+]2CCC(O)(C(N)=O)CC2)cc1F ZINC000312566501 354209079 /nfs/dbraw/zinc/20/90/79/354209079.db2.gz YWVAORBYIRXEGE-UHFFFAOYSA-N 1 1 282.315 0.647 40 0 CCABMO C[N@H+]1C[C@@H]2CN(C(=O)C3CC3)CCN2C(C)(C)C1 ZINC000253409241 283206816 /nfs/dbraw/zinc/20/68/16/283206816.db2.gz ZUZSICFXRLYTNS-GFCCVEGCSA-N 1 1 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ZINC000096200099 389050625 /nfs/dbraw/zinc/05/06/25/389050625.db2.gz BCFQITGJXBZESZ-LSDHHAIUSA-N 1 1 272.352 0.993 40 0 CCABMO OCC[N@H+]1CCC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096223692 389054531 /nfs/dbraw/zinc/05/45/31/389054531.db2.gz RVXZKHAPGIFLOJ-TZMCWYRMSA-N 1 1 278.356 0.504 40 0 CCABMO CC[N@@H+]1CCNC(=O)C12CCN(Cc1cnn(C)c1)CC2 ZINC000096230416 389055115 /nfs/dbraw/zinc/05/51/15/389055115.db2.gz CLSIQQFRMHMROY-UHFFFAOYSA-N 1 1 291.399 0.206 40 0 CCABMO CC[N@H+]1CCNC(=O)C12CCN(Cc1cnn(C)c1)CC2 ZINC000096230416 389055119 /nfs/dbraw/zinc/05/51/19/389055119.db2.gz CLSIQQFRMHMROY-UHFFFAOYSA-N 1 1 291.399 0.206 40 0 CCABMO O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)[N@@H+](CCO)C2 ZINC000096252299 389057052 /nfs/dbraw/zinc/05/70/52/389057052.db2.gz RZQGESHGLHFGDI-QWRGUYRKSA-N 1 1 250.298 0.418 40 0 CCABMO Cc1noc(C)c1CN1C[C@H]2C[C@@H](C1)[N@@H+](CCO)C2 ZINC000096252258 389057412 /nfs/dbraw/zinc/05/74/12/389057412.db2.gz IBLYMPDTKVJDQK-OLZOCXBDSA-N 1 1 265.357 0.790 40 0 CCABMO COCC[N@@H+]1CCCn2cnc(CNC(=O)N(C)C)c2C1 ZINC000096259451 389057612 /nfs/dbraw/zinc/05/76/12/389057612.db2.gz IKZSDDXGMNBZPP-UHFFFAOYSA-N 1 1 295.387 0.506 40 0 CCABMO COCC[N@H+]1CCCn2cnc(CNC(=O)N(C)C)c2C1 ZINC000096259451 389057614 /nfs/dbraw/zinc/05/76/14/389057614.db2.gz IKZSDDXGMNBZPP-UHFFFAOYSA-N 1 1 295.387 0.506 40 0 CCABMO CCN1C(C)=N[C@@]2(CC[C@@H]3C[N@@H+](CCOC)C[C@@H]32)C1=O ZINC000096261448 389058151 /nfs/dbraw/zinc/05/81/51/389058151.db2.gz OXZQQQLPXQVZHH-VNHYZAJKSA-N 1 1 279.384 0.994 40 0 CCABMO CS(=O)(=O)[C@@H](CO)[C@H]([NH3+])c1ccc(Cl)cc1 ZINC000096525048 389064852 /nfs/dbraw/zinc/06/48/52/389064852.db2.gz OYQQYSNPMDGZQA-VHSXEESVSA-N 1 1 263.746 0.745 40 0 CCABMO O=C1C[C@@H]2[C@H](CC[N@H+]2Cc2ccsc2)N1CCO ZINC000107251667 389095087 /nfs/dbraw/zinc/09/50/87/389095087.db2.gz UYTOVBAKTMYHLU-NWDGAFQWSA-N 1 1 266.366 0.916 40 0 CCABMO CCOCC(=O)N1CC2(C1)C[C@@H](COC)CC[N@H+]2C ZINC000306143888 286021140 /nfs/dbraw/zinc/02/11/40/286021140.db2.gz YPPXBVMNZWVIQR-LBPRGKRZSA-N 1 1 270.373 0.592 40 0 CCABMO Cn1cc(C[NH+]2CC(C(=O)N3CCCCC3)C2)cn1 ZINC000072352786 176374137 /nfs/dbraw/zinc/37/41/37/176374137.db2.gz BYBAFSDCFJTXGP-UHFFFAOYSA-N 1 1 262.357 0.864 40 0 CCABMO CN(C)C(=O)c1cccc(C2CC[NH+](CC(N)=O)CC2)n1 ZINC000072355804 176374611 /nfs/dbraw/zinc/37/46/11/176374611.db2.gz AJUKEJQLVANUMA-UHFFFAOYSA-N 1 1 290.367 0.448 40 0 CCABMO C[N@@H+]1CCO[C@](C)(C(=O)NCCCn2cccn2)C1 ZINC000072378290 176386278 /nfs/dbraw/zinc/38/62/78/176386278.db2.gz QXGCAOHCDKLFEY-ZDUSSCGKSA-N 1 1 266.345 0.110 40 0 CCABMO C[N@H+]1CCO[C@](C)(C(=O)NCCCn2cccn2)C1 ZINC000072378290 176386279 /nfs/dbraw/zinc/38/62/79/176386279.db2.gz QXGCAOHCDKLFEY-ZDUSSCGKSA-N 1 1 266.345 0.110 40 0 CCABMO C[N@@H+]1CCO[C@@](C)(C(=O)NCCCn2ccnc2)C1 ZINC000072379336 176386499 /nfs/dbraw/zinc/38/64/99/176386499.db2.gz IUCSVAICIHJGBE-CYBMUJFWSA-N 1 1 266.345 0.110 40 0 CCABMO C[N@H+]1CCO[C@@](C)(C(=O)NCCCn2ccnc2)C1 ZINC000072379336 176386501 /nfs/dbraw/zinc/38/65/01/176386501.db2.gz IUCSVAICIHJGBE-CYBMUJFWSA-N 1 1 266.345 0.110 40 0 CCABMO CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)C1(CN)C[NH3+] ZINC000218350979 276506711 /nfs/dbraw/zinc/50/67/11/276506711.db2.gz XJEZLLKCMOVLHY-STQMWFEESA-N 1 1 282.409 0.799 40 0 CCABMO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CN)C[NH3+] ZINC000218394493 277501034 /nfs/dbraw/zinc/50/10/34/277501034.db2.gz FRVLABVWSMUEOP-GHMZBOCLSA-N 1 1 272.345 0.240 40 0 CCABMO CNC(=O)[C@@H]1C[C@H]2C[N@@H+](Cc3ccc(C)o3)C[C@H]2N1C ZINC000096054207 185075467 /nfs/dbraw/zinc/07/54/67/185075467.db2.gz HTUFTKNMVDDBLR-FPMFFAJLSA-N 1 1 277.368 0.839 40 0 CCABMO CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)C[C@H]2[N@@H+]1C ZINC000096054207 185075470 /nfs/dbraw/zinc/07/54/70/185075470.db2.gz HTUFTKNMVDDBLR-FPMFFAJLSA-N 1 1 277.368 0.839 40 0 CCABMO CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)C[C@H]2[N@H+]1C ZINC000096054207 185075471 /nfs/dbraw/zinc/07/54/71/185075471.db2.gz HTUFTKNMVDDBLR-FPMFFAJLSA-N 1 1 277.368 0.839 40 0 CCABMO COc1cc(N2C[C@@H]3[C@H](C2)OCC[N@@H+]3CC2CC2)ncn1 ZINC000096081690 185091689 /nfs/dbraw/zinc/09/16/89/185091689.db2.gz OVVDLPQYDXHTOY-OLZOCXBDSA-N 1 1 290.367 0.785 40 0 CCABMO COc1cc(N2C[C@@H]3[C@H](C2)OCC[N@H+]3CC2CC2)ncn1 ZINC000096081690 185091690 /nfs/dbraw/zinc/09/16/90/185091690.db2.gz OVVDLPQYDXHTOY-OLZOCXBDSA-N 1 1 290.367 0.785 40 0 CCABMO Cc1cc(N2CC[NH+](C)CC2)nc(SCC(N)=O)n1 ZINC000005537593 348001282 /nfs/dbraw/zinc/00/12/82/348001282.db2.gz DLCPCTDJWBBGJU-UHFFFAOYSA-N 1 1 281.385 0.114 40 0 CCABMO C[NH+](C)C1(CNC(=O)[C@@H]2CNCCO2)CCCCC1 ZINC000019746425 348068500 /nfs/dbraw/zinc/06/85/00/348068500.db2.gz ZMYDRPTZBHUSLL-LBPRGKRZSA-N 1 1 269.389 0.356 40 0 CCABMO Cn1cc(C[N@@H+]2CCC[C@@]2(C)C(=O)N2CCOCC2)cn1 ZINC000019746760 348069353 /nfs/dbraw/zinc/06/93/53/348069353.db2.gz IGZHZGKAKRNBLG-HNNXBMFYSA-N 1 1 292.383 0.633 40 0 CCABMO Cn1cc(C[N@H+]2CCC[C@@]2(C)C(=O)N2CCOCC2)cn1 ZINC000019746760 348069354 /nfs/dbraw/zinc/06/93/54/348069354.db2.gz IGZHZGKAKRNBLG-HNNXBMFYSA-N 1 1 292.383 0.633 40 0 CCABMO CC[NH+](CC)CCNC(=O)c1nn(C)c(=S)[nH]c1=O 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Nc1cc(CC[C@H]2CN(C(=O)CC[NH3+])CCO2)ccn1 ZINC000257244033 190019358 /nfs/dbraw/zinc/01/93/58/190019358.db2.gz IJOMKVDGRNFMAT-LBPRGKRZSA-N 1 1 278.356 0.173 40 0 CCABMO Cc1ncccc1O[C@H]1CC[N@@H+](CCC(N)=O)CC[C@@H]1O ZINC000257264493 190023092 /nfs/dbraw/zinc/02/30/92/190023092.db2.gz LUQMZJZYAOTBSC-JSGCOSHPSA-N 1 1 293.367 0.470 40 0 CCABMO CNC(=O)c1c[nH]nc1[C@H]1CC[N@@H+](Cc2cnn(C)c2)C1 ZINC000257269273 190023661 /nfs/dbraw/zinc/02/36/61/190023661.db2.gz MPHLECZOXIETPO-NSHDSACASA-N 1 1 288.355 0.492 40 0 CCABMO C[N@H+]1CCN(CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257302406 190030478 /nfs/dbraw/zinc/03/04/78/190030478.db2.gz SCVHQNIDDVJTNF-GFCCVEGCSA-N 1 1 295.358 0.553 40 0 CCABMO CN1CC[N@H+](CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257302406 190030479 /nfs/dbraw/zinc/03/04/79/190030479.db2.gz SCVHQNIDDVJTNF-GFCCVEGCSA-N 1 1 295.358 0.553 40 0 CCABMO CN1CC[N@@H+](CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257302406 190030480 /nfs/dbraw/zinc/03/04/80/190030480.db2.gz SCVHQNIDDVJTNF-GFCCVEGCSA-N 1 1 295.358 0.553 40 0 CCABMO CNC(=O)[C@]1(CCCc2cnccn2)CCC[N@H+]1CCO ZINC000257306394 190030842 /nfs/dbraw/zinc/03/08/42/190030842.db2.gz SUDXAEYZUZKSLM-HNNXBMFYSA-N 1 1 292.383 0.372 40 0 CCABMO Cn1ccc(C[NH+]2CCC3(CC2)OCCC[C@@H]3O)n1 ZINC000257341467 190036931 /nfs/dbraw/zinc/03/69/31/190036931.db2.gz ZKLUNAHKACWKDT-ZDUSSCGKSA-N 1 1 265.357 0.926 40 0 CCABMO CCCc1cc(C(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)no1 ZINC000257339283 190037400 /nfs/dbraw/zinc/03/74/00/190037400.db2.gz ZBBCBKJKVQUQAF-SNVBAGLBSA-N 1 1 294.355 0.116 40 0 CCABMO CN(C)C(=O)C[N@H+]1CCC2(CN(Cc3cccn3C)C2)C1 ZINC000096202644 389051889 /nfs/dbraw/zinc/05/18/89/389051889.db2.gz CKYSXJITMPMDIM-UHFFFAOYSA-N 1 1 290.411 0.621 40 0 CCABMO CN(C)C(=O)CN1CCC2(C[NH+](Cc3cccn3C)C2)C1 ZINC000096202644 389051891 /nfs/dbraw/zinc/05/18/91/389051891.db2.gz CKYSXJITMPMDIM-UHFFFAOYSA-N 1 1 290.411 0.621 40 0 CCABMO CN(C)C(=O)[C@]12COC[C@H]1C[N@@H+](Cc1cccnc1)C2 ZINC000096207056 389053010 /nfs/dbraw/zinc/05/30/10/389053010.db2.gz 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349618364 /nfs/dbraw/zinc/61/83/64/349618364.db2.gz REOBLVIRPJHOET-QWHCGFSZSA-N 1 1 281.400 0.890 40 0 biogenic,in-vitro CCABMO O=C1[C@@H]2C[N@@H+](CCO)C[C@H]2CCN1c1cccnc1 ZINC000096090808 349617546 /nfs/dbraw/zinc/61/75/46/349617546.db2.gz CKAXGTRKHSWXEM-DGCLKSJQSA-N 1 1 261.325 0.359 40 0 CCABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccoc3C)C[C@H]2[N@@H+]1C ZINC000096205730 349618150 /nfs/dbraw/zinc/61/81/50/349618150.db2.gz XKNXGZMDBVAHRV-WCFLWFBJSA-N 1 1 291.351 0.479 40 0 CCABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccoc3C)C[C@H]2[N@H+]1C ZINC000096205730 349618153 /nfs/dbraw/zinc/61/81/53/349618153.db2.gz XKNXGZMDBVAHRV-WCFLWFBJSA-N 1 1 291.351 0.479 40 0 CCABMO COc1cccc(C[N@@H+]2CCN(CC(N)=O)[C@@H](C)C2)c1 ZINC000019575642 348065848 /nfs/dbraw/zinc/06/58/48/348065848.db2.gz HLWOQDCJTVRBOT-LBPRGKRZSA-N 1 1 277.368 0.687 40 0 CCABMO COc1cccc(C[N@H+]2CCN(CC(N)=O)[C@@H](C)C2)c1 ZINC000019575642 348065851 /nfs/dbraw/zinc/06/58/51/348065851.db2.gz HLWOQDCJTVRBOT-LBPRGKRZSA-N 1 1 277.368 0.687 40 0 CCABMO OCC[NH+]1CCN(C(=S)NC2CCCCC2)CC1 ZINC000019597523 348065934 /nfs/dbraw/zinc/06/59/34/348065934.db2.gz PJVBKGWTMOXDRM-UHFFFAOYSA-N 1 1 271.430 0.804 40 0 CCABMO CN(C(=O)c1ccco1)C(=S)N1CC[NH+](C)CC1 ZINC000031852178 348128740 /nfs/dbraw/zinc/12/87/40/348128740.db2.gz MEQPONJSLVFPEY-UHFFFAOYSA-N 1 1 267.354 0.884 40 0 CCABMO Cn1cc(C[N@H+]2C[C@H]3NC(=O)CO[C@H]3C2)c2ccccc21 ZINC000067897034 348789499 /nfs/dbraw/zinc/78/94/99/348789499.db2.gz YOBPDFDNWURSCF-HIFRSBDPSA-N 1 1 285.347 0.878 40 0 biogenic,in-vitro CCABMO CN(C)C(=O)N1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1cnn(C)c1 ZINC000107768321 186190368 /nfs/dbraw/zinc/19/03/68/186190368.db2.gz VFNKVIWFLJRJLD-OLZOCXBDSA-N 1 1 277.372 0.750 40 0 CCABMO CCOC[C@@]1([NH3+])[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076550 351954294 /nfs/dbraw/zinc/95/42/94/351954294.db2.gz FBECYBTWPPWKOZ-HZSPNIEDSA-N 1 1 299.392 0.940 40 0 CCABMO Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CN)C[NH3+])cc1 ZINC000218248430 351956223 /nfs/dbraw/zinc/95/62/23/351956223.db2.gz 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/nfs/dbraw/zinc/01/39/62/190013962.db2.gz CWGXWWNKBRRHRG-CQSZACIVSA-N 1 1 275.352 0.465 40 0 CCABMO Cc1cccc(CN2CC[N@@H+](C)C[C@@H](C(=O)N(C)C)C2)n1 ZINC000257225294 190015634 /nfs/dbraw/zinc/01/56/34/190015634.db2.gz FFQQNFGSHVKANT-CQSZACIVSA-N 1 1 290.411 0.842 40 0 CCABMO Cc1cccc(C[N@H+]2CCN(C)C[C@@H](C(=O)N(C)C)C2)n1 ZINC000257225294 190015635 /nfs/dbraw/zinc/01/56/35/190015635.db2.gz FFQQNFGSHVKANT-CQSZACIVSA-N 1 1 290.411 0.842 40 0 CCABMO Cc1cccc(C[N@@H+]2CCN(C)C[C@@H](C(=O)N(C)C)C2)n1 ZINC000257225294 190015636 /nfs/dbraw/zinc/01/56/36/190015636.db2.gz FFQQNFGSHVKANT-CQSZACIVSA-N 1 1 290.411 0.842 40 0 CCABMO CO[C@H]1C[N@@H+](CC(=O)N2CCCC2)CC[C@@]12CCCO2 ZINC000257234145 190016776 /nfs/dbraw/zinc/01/67/76/190016776.db2.gz GSJFBFAYPWXWDZ-ZFWWWQNUSA-N 1 1 282.384 0.879 40 0 CCABMO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2[nH]nc3ccccc32)C1 ZINC000257232774 190017055 /nfs/dbraw/zinc/01/70/55/190017055.db2.gz GMIQTJORMXWXPK-HNNXBMFYSA-N 1 1 288.351 0.702 40 0 CCABMO Cc1cccc(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)[nH+]1 ZINC000257252716 190020527 /nfs/dbraw/zinc/02/05/27/190020527.db2.gz JVVZNAIXCPTSAI-ZIAGYGMSSA-N 1 1 298.346 0.765 40 0 CCABMO CC(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)Nc1ccccc1 ZINC000257248207 190019884 /nfs/dbraw/zinc/01/98/84/190019884.db2.gz JCQAYGQZYOTNTP-CYBMUJFWSA-N 1 1 261.325 0.788 40 0 CCABMO CC(=O)N1CC[N@H+](C)C[C@@H]1C(=O)Nc1ccccc1 ZINC000257248207 190019885 /nfs/dbraw/zinc/01/98/85/190019885.db2.gz JCQAYGQZYOTNTP-CYBMUJFWSA-N 1 1 261.325 0.788 40 0 CCABMO C[N@H+]1CCN(Cc2ccc(F)c(F)c2)C[C@@H](C(N)=O)C1 ZINC000257270870 190024245 /nfs/dbraw/zinc/02/42/45/190024245.db2.gz MVZNQIZYPZCIPP-NSHDSACASA-N 1 1 283.322 0.814 40 0 CCABMO CNc1cc(CC[C@@H]2CN(S(C)(=O)=O)CCO2)cc[nH+]1 ZINC000257276988 190025828 /nfs/dbraw/zinc/02/58/28/190025828.db2.gz NVZUDRFAVJRGCY-GFCCVEGCSA-N 1 1 299.396 0.716 40 0 CCABMO CS(=O)(=O)c1c[nH]nc1[C@@H]1CC[N@@H+](C2CCOCC2)C1 ZINC000257286614 190026997 /nfs/dbraw/zinc/02/69/97/190026997.db2.gz PMFRMOOYDDLLPL-SNVBAGLBSA-N 1 1 299.396 0.782 40 0 CCABMO CS(=O)(=O)c1c[nH]nc1[C@@H]1CC[N@H+](C2CCOCC2)C1 ZINC000257286614 190026998 /nfs/dbraw/zinc/02/69/98/190026998.db2.gz PMFRMOOYDDLLPL-SNVBAGLBSA-N 1 1 299.396 0.782 40 0 CCABMO Cc1cccc(CN2CC[N@H+](C)C[C@@H](C(N)=O)C2)n1 ZINC000257310502 190031959 /nfs/dbraw/zinc/03/19/59/190031959.db2.gz UFHRPRYVWOHSFP-GFCCVEGCSA-N 1 1 262.357 0.239 40 0 CCABMO Cc1cccc(C[N@H+]2CCN(C)C[C@@H](C(N)=O)C2)n1 ZINC000257310502 190031960 /nfs/dbraw/zinc/03/19/60/190031960.db2.gz UFHRPRYVWOHSFP-GFCCVEGCSA-N 1 1 262.357 0.239 40 0 CCABMO Cc1cccc(C[N@@H+]2CCN(C)C[C@@H](C(N)=O)C2)n1 ZINC000257310502 190031961 /nfs/dbraw/zinc/03/19/61/190031961.db2.gz UFHRPRYVWOHSFP-GFCCVEGCSA-N 1 1 262.357 0.239 40 0 CCABMO COc1ncc(C[N@@H+]2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257337439 190036389 /nfs/dbraw/zinc/03/63/89/190036389.db2.gz YSTRXANWESITHY-JSGCOSHPSA-N 1 1 279.340 0.601 40 0 CCABMO COc1ncc(C[N@H+]2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257337439 190036390 /nfs/dbraw/zinc/03/63/90/190036390.db2.gz YSTRXANWESITHY-JSGCOSHPSA-N 1 1 279.340 0.601 40 0 CCABMO COCC[N@H+]1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000096202482 256822486 /nfs/dbraw/zinc/82/24/86/256822486.db2.gz XWMOUUXCVWNGJH-GFCCVEGCSA-N 1 1 268.357 0.204 40 0 CCABMO CC[N@H+]1CC[C@@H]2[C@H](CC1)N(C(C)=O)CCS2(=O)=O ZINC000096251608 256834658 /nfs/dbraw/zinc/83/46/58/256834658.db2.gz IRBADDYPUGOYEU-NWDGAFQWSA-N 1 1 274.386 0.116 40 0 CCABMO CC[N@@H+]1CC[C@@H]2[C@H](CC1)N(C(C)=O)CCS2(=O)=O ZINC000096251608 256834659 /nfs/dbraw/zinc/83/46/59/256834659.db2.gz IRBADDYPUGOYEU-NWDGAFQWSA-N 1 1 274.386 0.116 40 0 CCABMO CS(=O)(=O)N1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccoc1 ZINC000096184479 389047933 /nfs/dbraw/zinc/04/79/33/389047933.db2.gz HFVAPAZUPVGMOP-NEPJUHHUSA-N 1 1 270.354 0.888 40 0 CCABMO CS(=O)(=O)N1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccoc1 ZINC000096184479 389047937 /nfs/dbraw/zinc/04/79/37/389047937.db2.gz HFVAPAZUPVGMOP-NEPJUHHUSA-N 1 1 270.354 0.888 40 0 CCABMO O=C(CC1CC1)NCc1cc(=O)n2c(n1)C[NH2+]CCC2 ZINC000096197644 389049862 /nfs/dbraw/zinc/04/98/62/389049862.db2.gz BQZJAKIWUMXSNP-UHFFFAOYSA-N 1 1 276.340 0.153 40 0 CCABMO CC(C)[N@@H+]1CCc2nnc(COc3cncnc3)n2CC1 ZINC000096259207 389057933 /nfs/dbraw/zinc/05/79/33/389057933.db2.gz MQZDTFDHPVRYAL-UHFFFAOYSA-N 1 1 288.355 0.914 40 0 CCABMO CCN1C(=O)[C@H]([NH3+])[C@@H]1c1ccc(OC)c(OC)c1 ZINC000096525989 389064811 /nfs/dbraw/zinc/06/48/11/389064811.db2.gz HSMOOOQGEXGPQG-NEPJUHHUSA-N 1 1 250.298 0.934 40 0 CCABMO CC[NH+]1CCN(C(=O)c2cnc3nc(C)nn3c2C)CC1 ZINC000014608472 170638897 /nfs/dbraw/zinc/63/88/97/170638897.db2.gz IUOPTMNKUMHEAQ-UHFFFAOYSA-N 1 1 288.355 0.519 40 0 CCABMO CCOC(=O)[C@@H]1CC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000045958434 175389657 /nfs/dbraw/zinc/38/96/57/175389657.db2.gz FXPWPGYVGBEQRM-GFCCVEGCSA-N 1 1 284.356 0.120 40 0 CCABMO NC(=O)C[N@@H+]1CCC[C@H](c2cncc(-n3ccnc3)n2)C1 ZINC000072355645 176375091 /nfs/dbraw/zinc/37/50/91/176375091.db2.gz YMTKUIWBICRZRK-NSHDSACASA-N 1 1 286.339 0.327 40 0 CCABMO NC(=O)C[N@H+]1CCC[C@H](c2cncc(-n3ccnc3)n2)C1 ZINC000072355645 176375093 /nfs/dbraw/zinc/37/50/93/176375093.db2.gz YMTKUIWBICRZRK-NSHDSACASA-N 1 1 286.339 0.327 40 0 CCABMO CC(=O)N1CC[NH2+]C[C@H]1c1cccc(C(=O)N(C)C)c1 ZINC000072366073 176381357 /nfs/dbraw/zinc/38/13/57/176381357.db2.gz IGCLWUJBQLSSOA-AWEZNQCLSA-N 1 1 275.352 0.881 40 0 CCABMO Cn1cc(C[NH+]2CC(c3nn(C)c4nccnc34)C2)cn1 ZINC000072385828 176390255 /nfs/dbraw/zinc/39/02/55/176390255.db2.gz OAWXKESQUXDXBK-UHFFFAOYSA-N 1 1 283.339 0.696 40 0 CCABMO CCC[N@H+]1CC[C@H]2NC(=O)C(C(=O)OC)=C[C@@H]2C1 ZINC000072415078 176399536 /nfs/dbraw/zinc/39/95/36/176399536.db2.gz GEVVZRAVWXQQDW-MWLCHTKSSA-N 1 1 252.314 0.316 40 0 CCABMO C[NH2+]CC(=O)N1CCC[C@@H]1c1nccc(CN(C)C)n1 ZINC000257234326 277020397 /nfs/dbraw/zinc/02/03/97/277020397.db2.gz GTAFLPYIARNRTP-GFCCVEGCSA-N 1 1 277.372 0.421 40 0 CCABMO CNC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CC[N@@H+](C)C1 ZINC000257312230 277245600 /nfs/dbraw/zinc/24/56/00/277245600.db2.gz UMYBKRXXPAYUIB-CQSZACIVSA-N 1 1 291.395 0.805 40 0 CCABMO CNC(=O)[C@@H]1CN(C)CC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000257312230 277245601 /nfs/dbraw/zinc/24/56/01/277245601.db2.gz UMYBKRXXPAYUIB-CQSZACIVSA-N 1 1 291.395 0.805 40 0 CCABMO CNC(=O)[C@@H]1CN(C)CC[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000257312230 277245602 /nfs/dbraw/zinc/24/56/02/277245602.db2.gz UMYBKRXXPAYUIB-CQSZACIVSA-N 1 1 291.395 0.805 40 0 CCABMO COc1ccccc1NC(=O)C[C@@H]([NH2+]CC[NH3+])C(=O)[O-] ZINC000032573517 278057210 /nfs/dbraw/zinc/05/72/10/278057210.db2.gz QHQQCQNXCPFTSM-SNVBAGLBSA-N 1 1 281.312 0.025 40 0 CCABMO CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CN)C[NH3+] ZINC000218023852 280029038 /nfs/dbraw/zinc/02/90/38/280029038.db2.gz KHBDGLZRRXTTKR-RYUDHWBXSA-N 1 1 268.382 0.491 40 0 CCABMO CC(=O)N[C@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(C)=O ZINC000097758876 349648240 /nfs/dbraw/zinc/64/82/40/349648240.db2.gz LJUKLLGXSXAMMB-GJZGRUSLSA-N 1 1 275.352 0.512 40 0 CCABMO NC(=O)[C@]1(NCc2ccccc2)C[NH+]2CCC1CC2 ZINC000037941351 348220706 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C[NH2+]Cc1nc(C)c2c(n1)N(CCCOC)C(=O)CC2 ZINC000257319267 352553143 /nfs/dbraw/zinc/55/31/43/352553143.db2.gz VRPINHIHHYWPSY-UHFFFAOYSA-N 1 1 278.356 0.820 40 0 CCABMO C[N@H+]1C[C@@H]2COCCN2C2(CN(C3CCCC3)C2)C1 ZINC000604381919 363193599 /nfs/dbraw/zinc/19/35/99/363193599.db2.gz VHAPFINMQOVCTM-CQSZACIVSA-N 1 1 265.401 0.630 40 0 biogenic,in-vitro CCABMO CN1C[C@@H]2COCCN2C2(C[NH+](C3CCCC3)C2)C1 ZINC000604381919 363193606 /nfs/dbraw/zinc/19/36/06/363193606.db2.gz VHAPFINMQOVCTM-CQSZACIVSA-N 1 1 265.401 0.630 40 0 biogenic,in-vitro CCABMO C[N@H+]1C[C@H]2OC[C@@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 ZINC000306140196 354172748 /nfs/dbraw/zinc/17/27/48/354172748.db2.gz UMOFSASTUIDEIM-MRVWCRGKSA-N 1 1 296.392 0.542 40 0 CCABMO CNC(=O)C[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000067801063 283315671 /nfs/dbraw/zinc/31/56/71/283315671.db2.gz MQVAWICNAYCARF-UHFFFAOYSA-N 1 1 271.361 0.722 40 0 CCABMO Cc1ccc(OC[C@]2(O)COCC[N@@H+](CCO)C2)cc1 ZINC000585269518 359256656 /nfs/dbraw/zinc/25/66/56/359256656.db2.gz 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0.035 40 0 CCABMO O=C1N(Cc2ccncc2)CC[C@@]12CCC[N@H+](CCO)C2 ZINC000096224739 389053839 /nfs/dbraw/zinc/05/38/39/389053839.db2.gz BMPBYBCVNRYQMO-MRXNPFEDSA-N 1 1 289.379 0.888 40 0 CCABMO CNC(=O)C[N@H+]1CC[C@H]2CN(C(=O)c3ccoc3)C[C@H]2C1 ZINC000096246116 389056481 /nfs/dbraw/zinc/05/64/81/389056481.db2.gz PVHKAZCWGXJXTH-WCQYABFASA-N 1 1 291.351 0.420 40 0 CCABMO CN(C)C(=O)[C@H]1C[C@@H]2C[N@H+](Cc3ccncc3)C[C@H]1O2 ZINC000096252801 389057068 /nfs/dbraw/zinc/05/70/68/389057068.db2.gz WPGKXUQRGMOSER-HZSPNIEDSA-N 1 1 275.352 0.759 40 0 CCABMO CN(C)C(=O)[C@H]1C[C@@H]2C[N@@H+](Cc3ccncc3)C[C@H]1O2 ZINC000096252801 389057071 /nfs/dbraw/zinc/05/70/71/389057071.db2.gz WPGKXUQRGMOSER-HZSPNIEDSA-N 1 1 275.352 0.759 40 0 CCABMO COCC[N@@H+]1C[C@H]2C[C@H](C(=O)Nc3cccnc3)[C@@H](C1)O2 ZINC000096253369 389057424 /nfs/dbraw/zinc/05/74/24/389057424.db2.gz DZAHLOQKXWUVDR-HZSPNIEDSA-N 1 1 291.351 0.756 40 0 CCABMO COCC[N@H+]1C[C@H]2C[C@H](C(=O)Nc3cccnc3)[C@@H](C1)O2 ZINC000096253369 389057426 /nfs/dbraw/zinc/05/74/26/389057426.db2.gz DZAHLOQKXWUVDR-HZSPNIEDSA-N 1 1 291.351 0.756 40 0 CCABMO CC(C)NC(=O)[C@@H]1C[N@@H+](C2CCOCC2)Cc2ccnn21 ZINC000248027076 389243862 /nfs/dbraw/zinc/24/38/62/389243862.db2.gz WHHICVBAJVFCIV-AWEZNQCLSA-N 1 1 292.383 0.943 40 0 CCABMO CC(C)NC(=O)[C@@H]1C[N@H+](C2CCOCC2)Cc2ccnn21 ZINC000248027076 389243867 /nfs/dbraw/zinc/24/38/67/389243867.db2.gz WHHICVBAJVFCIV-AWEZNQCLSA-N 1 1 292.383 0.943 40 0 CCABMO CCCNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)C1CC1 ZINC000096113113 276016428 /nfs/dbraw/zinc/01/64/28/276016428.db2.gz ROJPOHHEOQAYKW-NWDGAFQWSA-N 1 1 267.373 0.502 40 0 biogenic,in-vitro CCABMO CCCNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)C1CC1 ZINC000096113113 276016429 /nfs/dbraw/zinc/01/64/29/276016429.db2.gz ROJPOHHEOQAYKW-NWDGAFQWSA-N 1 1 267.373 0.502 40 0 biogenic,in-vitro CCABMO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1([NH3+])COC ZINC000218088407 276392716 /nfs/dbraw/zinc/39/27/16/276392716.db2.gz UXERZTVVPOBAJZ-MJBXVCDLSA-N 1 1 299.392 0.940 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/nfs/dbraw/zinc/43/22/40/352432240.db2.gz NSYGWLDVGHKPBK-LBPRGKRZSA-N 1 1 292.383 0.603 40 0 CCABMO COC[C@H]1CC[N@@H+](C)C2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248132808 352432244 /nfs/dbraw/zinc/43/22/44/352432244.db2.gz NSYGWLDVGHKPBK-LBPRGKRZSA-N 1 1 292.383 0.603 40 0 CCABMO OC[C@@H]1CCn2nccc2C[N@H+]1C1CCOCC1 ZINC000585098155 359247406 /nfs/dbraw/zinc/24/74/06/359247406.db2.gz VDIDAKWMKDHOPX-ZDUSSCGKSA-N 1 1 251.330 0.629 40 0 CCABMO CCOCc1nnc2n1CC[N@H+](Cc1cn[nH]c1)[C@@H](C)C2 ZINC000585097903 359247600 /nfs/dbraw/zinc/24/76/00/359247600.db2.gz OVYPDIMGTWLSCJ-NSHDSACASA-N 1 1 290.371 0.985 40 0 CCABMO CO[C@H]1C[N@H+](Cc2cc[nH]n2)C[C@@H]1CC(=O)N(C)C ZINC000585275611 359256079 /nfs/dbraw/zinc/25/60/79/359256079.db2.gz HIZWKJRMGIPECN-JQWIXIFHSA-N 1 1 266.345 0.335 40 0 CCABMO CO[C@H]1C[N@@H+](Cc2cc[nH]n2)C[C@@H]1CC(=O)N(C)C ZINC000585275611 359256083 /nfs/dbraw/zinc/25/60/83/359256083.db2.gz HIZWKJRMGIPECN-JQWIXIFHSA-N 1 1 266.345 0.335 40 0 CCABMO COC[C@]1(CC(N)=O)CCC[N@H+]1Cc1cn(C)cn1 ZINC000585275275 359256735 /nfs/dbraw/zinc/25/67/35/359256735.db2.gz BRVMZMQHZKGQSE-CYBMUJFWSA-N 1 1 266.345 0.277 40 0 CCABMO CCNc1ncc(C2=[NH+]O[C@](C)(C(=O)N(C)C)C2)cn1 ZINC000226084211 189769812 /nfs/dbraw/zinc/76/98/12/189769812.db2.gz DPUJQCJEMNHDGO-ZDUSSCGKSA-N 1 1 277.328 0.880 40 0 CCABMO O=C(CC1CCCC1)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257214537 190013178 /nfs/dbraw/zinc/01/31/78/190013178.db2.gz CMJPGQDHIZHMSM-IIAWOOMASA-N 1 1 296.411 0.907 40 0 CCABMO CNC(=O)[C@H]1C[NH2+]CCN1C(=O)CCc1ccc(F)cc1 ZINC000257248152 190019830 /nfs/dbraw/zinc/01/98/30/190019830.db2.gz JCJICVCCAZGEBH-CYBMUJFWSA-N 1 1 293.342 0.305 40 0 CCABMO CN1C(=O)CO[C@H]2CC[N@@H+](Cc3nccs3)CC[C@@H]21 ZINC000257269281 190024138 /nfs/dbraw/zinc/02/41/38/190024138.db2.gz MPIIBVKWDSLHLG-QWRGUYRKSA-N 1 1 281.381 0.965 40 0 CCABMO CN1C(=O)CO[C@H]2CC[N@H+](Cc3nccs3)CC[C@@H]21 ZINC000257269281 190024139 /nfs/dbraw/zinc/02/41/39/190024139.db2.gz MPIIBVKWDSLHLG-QWRGUYRKSA-N 1 1 281.381 0.965 40 0 CCABMO Nc1cccc([C@H]2C[N@H+](CC3(O)CCOCC3)CCO2)n1 ZINC000257296581 190028264 /nfs/dbraw/zinc/02/82/64/190028264.db2.gz RDLABCRRVKJCTQ-CYBMUJFWSA-N 1 1 293.367 0.579 40 0 CCABMO Nc1cccc([C@H]2C[N@@H+](CC3(O)CCOCC3)CCO2)n1 ZINC000257296581 190028265 /nfs/dbraw/zinc/02/82/65/190028265.db2.gz RDLABCRRVKJCTQ-CYBMUJFWSA-N 1 1 293.367 0.579 40 0 CCABMO Cc1cc(C)n(CCNC(=O)[C@@]2(C)C[N@H+](C)CCO2)n1 ZINC000257294336 190028626 /nfs/dbraw/zinc/02/86/26/190028626.db2.gz QTQYGKIKVKMESM-CQSZACIVSA-N 1 1 280.372 0.337 40 0 CCABMO Cc1cc(C)n(CCNC(=O)[C@@]2(C)C[N@@H+](C)CCO2)n1 ZINC000257294336 190028627 /nfs/dbraw/zinc/02/86/27/190028627.db2.gz QTQYGKIKVKMESM-CQSZACIVSA-N 1 1 280.372 0.337 40 0 CCABMO Cc1noc([C@@H]2C[N@@H+](C3CCOCC3)CCO2)n1 ZINC000257312392 190032177 /nfs/dbraw/zinc/03/21/77/190032177.db2.gz UNSQUSSTXDKFON-NSHDSACASA-N 1 1 253.302 0.930 40 0 CCABMO Cc1noc([C@@H]2C[N@H+](C3CCOCC3)CCO2)n1 ZINC000257312392 190032178 /nfs/dbraw/zinc/03/21/78/190032178.db2.gz UNSQUSSTXDKFON-NSHDSACASA-N 1 1 253.302 0.930 40 0 CCABMO Cn1cc(C[N@@H+]2C[C@H]3CN(c4ncccn4)C[C@H]3C2)cn1 ZINC000096182356 389046827 /nfs/dbraw/zinc/04/68/27/389046827.db2.gz DDFUAVUJUFERJP-OKILXGFUSA-N 1 1 284.367 0.778 40 0 CCABMO Cn1cccc1C(=O)N[C@@H]1C[N@@H+](C)[C@H]2CCCO[C@@H]12 ZINC000096186871 389048264 /nfs/dbraw/zinc/04/82/64/389048264.db2.gz GMBSXVKGONUBKQ-MDZLAQPJSA-N 1 1 263.341 0.617 40 0 CCABMO CNC(=O)c1cc2c(nc1N(C)C)CC[N@@H+](C)CC2 ZINC000096260319 389057675 /nfs/dbraw/zinc/05/76/75/389057675.db2.gz KWJVIBBGNSZJKQ-UHFFFAOYSA-N 1 1 262.357 0.538 40 0 CCABMO C[N@H+]1CC[C@@H](NS(C)(=O)=O)[C@@H]1Cc1ccccc1 ZINC000096261362 389058348 /nfs/dbraw/zinc/05/83/48/389058348.db2.gz QZDBLTDTRPFYES-OLZOCXBDSA-N 1 1 268.382 0.851 40 0 CCABMO CCS(=O)(=O)[C@H](CO)[C@H]([NH3+])c1cccc(F)c1 ZINC000096525248 389064692 /nfs/dbraw/zinc/06/46/92/389064692.db2.gz HCQIKEMAMRCNNE-GHMZBOCLSA-N 1 1 261.318 0.621 40 0 CCABMO CC(C)[N@@H+]1CCN2[C@H](CN(S(C)(=O)=O)CC2(C)C)C1 ZINC000253396318 389268107 /nfs/dbraw/zinc/26/81/07/389268107.db2.gz 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ZINC000096201155 389051551 /nfs/dbraw/zinc/05/15/51/389051551.db2.gz CRVFACQQGUIVLQ-GFCCVEGCSA-N 1 1 288.355 0.375 40 0 CCABMO c1ncn(Cc2cnc3n2CC[N@H+](C[C@H]2CCOC2)C3)n1 ZINC000096201155 389051554 /nfs/dbraw/zinc/05/15/54/389051554.db2.gz CRVFACQQGUIVLQ-GFCCVEGCSA-N 1 1 288.355 0.375 40 0 CCABMO O=C1CO[C@@]2(CN1)COCC[N@H+](Cc1cccs1)C2 ZINC000096241178 389055233 /nfs/dbraw/zinc/05/52/33/389055233.db2.gz JCWZPKDSYCQWTK-CYBMUJFWSA-N 1 1 282.365 0.466 40 0 CCABMO O=C1CO[C@@]2(CN1)COCC[N@@H+](Cc1cccs1)C2 ZINC000096241178 389055237 /nfs/dbraw/zinc/05/52/37/389055237.db2.gz JCWZPKDSYCQWTK-CYBMUJFWSA-N 1 1 282.365 0.466 40 0 CCABMO CN(C)C(=O)N1CC[N@@H+](CC2CC2)C[C@]2(CNC(=O)C2)C1 ZINC000096035979 389044028 /nfs/dbraw/zinc/04/40/28/389044028.db2.gz FFESQYNMHVIVKS-HNNXBMFYSA-N 1 1 294.399 0.202 40 0 CCABMO CC[NH+](CC)C[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O ZINC000514288375 390465983 /nfs/dbraw/zinc/46/59/83/390465983.db2.gz BRAWAUPXXPJRJH-QLFBSQMISA-N 1 1 279.384 0.641 40 0 biogenic,in-vitro CCABMO 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0.528 40 0 CCABMO Cc1nc(N(C)C)nc2c1COC[C@@]21CC[N@@H+](C)C1 ZINC000096244445 389055151 /nfs/dbraw/zinc/05/51/51/389055151.db2.gz UZLUMURVRMXMEQ-AWEZNQCLSA-N 1 1 262.357 0.955 40 0 CCABMO CN1c2ccccc2[C@]2(C[C@@H]2C(=O)N2CC[NH+](C)CC2)C1=O ZINC000096243438 389055574 /nfs/dbraw/zinc/05/55/74/389055574.db2.gz ZQPSFPPUPJAMER-DYVFJYSZSA-N 1 1 299.374 0.695 40 0 CCABMO CC(=O)N1C[C@H]2CCC[N@H+](Cc3cnn(C)c3)[C@H]2C1 ZINC000096246249 389056463 /nfs/dbraw/zinc/05/64/63/389056463.db2.gz SHMLJXGVRWPNEW-KGLIPLIRSA-N 1 1 262.357 0.863 40 0 CCABMO CN(C)C(=O)C[N@H+]1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1 ZINC000096245213 389056555 /nfs/dbraw/zinc/05/65/55/389056555.db2.gz NFCQTAYCRCTUFZ-JQWIXIFHSA-N 1 1 293.392 0.731 40 0 CCABMO Cn1cc(N2C[C@@H]3C[N@@H+](CC4CC4)C[C@@H]3C2=O)cn1 ZINC000096245231 389056580 /nfs/dbraw/zinc/05/65/80/389056580.db2.gz BFMPYCRGPGIMKD-AAEUAGOBSA-N 1 1 260.341 0.725 40 0 CCABMO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CN)C[NH3+])cc1 ZINC000218368104 389136422 /nfs/dbraw/zinc/13/64/22/389136422.db2.gz ADRHKYLAWQYATO-CHWSQXEVSA-N 1 1 282.409 0.663 40 0 CCABMO CCC[N@H+]1CC[C@H]2NC(=O)C(C(=O)OC)=C[C@H]2C1 ZINC000253495319 389268124 /nfs/dbraw/zinc/26/81/24/389268124.db2.gz GEVVZRAVWXQQDW-GXSJLCMTSA-N 1 1 252.314 0.316 40 0 CCABMO CCCCCCNC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000408706699 389375338 /nfs/dbraw/zinc/37/53/38/389375338.db2.gz CRKKNOWKPXZRST-UHFFFAOYSA-N 1 1 299.415 0.521 40 0 CCABMO CC[NH+](CC)CCN[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000022586276 171393186 /nfs/dbraw/zinc/39/31/86/171393186.db2.gz GMFQRXLSWZMPJG-STQMWFEESA-N 1 1 271.405 0.602 40 0 CCABMO CC[NH+](CC)CCN[C@H](C)C(=O)NC[C@H]1CCCO1 ZINC000022586288 171393402 /nfs/dbraw/zinc/39/34/02/171393402.db2.gz GMFQRXLSWZMPJG-CHWSQXEVSA-N 1 1 271.405 0.602 40 0 CCABMO CNC(=O)[C@H]1C[N@H+](Cc2ccncc2)CCN1C(C)C ZINC000072367942 176382760 /nfs/dbraw/zinc/38/27/60/176382760.db2.gz SAFFMICMSMZWLR-CQSZACIVSA-N 1 1 276.384 0.722 40 0 CCABMO CNC(=O)[C@H]1C[N@@H+](Cc2ccncc2)CCN1C(C)C ZINC000072367942 176382761 /nfs/dbraw/zinc/38/27/61/176382761.db2.gz SAFFMICMSMZWLR-CQSZACIVSA-N 1 1 276.384 0.722 40 0 CCABMO O=C(C[NH+]1CCC(O)(c2cccnc2)CC1)N1CCCC1 ZINC000072373438 176384814 /nfs/dbraw/zinc/38/48/14/176384814.db2.gz LIWCBIMQBJOEKS-UHFFFAOYSA-N 1 1 289.379 0.987 40 0 CCABMO COCCN1C[C@H]2C[N@@H+](CC3CC3)CCN2C1=O ZINC000077266981 177247361 /nfs/dbraw/zinc/24/73/61/177247361.db2.gz FXAXLLRDWSVNAE-GFCCVEGCSA-N 1 1 253.346 0.465 40 0 biogenic,in-vitro CCABMO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1([NH3+])COC ZINC000218028910 276392632 /nfs/dbraw/zinc/39/26/32/276392632.db2.gz WTTSKPVGLLSZHS-UPJWGTAASA-N 1 1 269.366 0.931 40 0 CCABMO