smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1c[nH+]c(N)nc1NCCn1cc(Cl)cn1 ZINC000095374008 682271407 /nfs/dbraw/zinc/27/14/07/682271407.db2.gz PTFREWGGBYXOKO-UHFFFAOYSA-N 1 1 266.736 1.583 1 0 CDAFMO Cc1cc(-c2cnc(N)c(N3CCC[N@H+](C)CC3)n2)ccn1 ZINC000045338166 175360932 /nfs/dbraw/zinc/36/09/32/175360932.db2.gz PJADDOGCISMPEU-UHFFFAOYSA-N 1 1 298.394 1.571 1 0 CDAFMO O=C(CN1CC[N@H+]2CCCC[C@@H]2C1)NC1CCCCC1 ZINC000096271321 360325222 /nfs/dbraw/zinc/32/52/22/360325222.db2.gz PXOBGDYIICJHAN-OAHLLOKOSA-N 1 1 279.428 1.605 1 0 CDAFMO CC(C)(C)[N@@H+](CCO)CCC(=O)c1ccccn1 ZINC000045357019 175362139 /nfs/dbraw/zinc/36/21/39/175362139.db2.gz XPQPHFBRDQEUCL-UHFFFAOYSA-N 1 1 250.342 1.747 1 0 CDAFMO C[C@]1(O)C[C@H]2CC(=O)[C@]34CCC[N@H+]3CCC[C@@]24[C@@H](O)C1 ZINC000014696547 560224603 /nfs/dbraw/zinc/22/46/03/560224603.db2.gz SWDKDXWGADMDSP-DGVSKKNDSA-N 1 1 279.380 1.096 1 0 biogenic,in-vitro CDAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@@H]3O5 ZINC000005599924 170118294 /nfs/dbraw/zinc/11/82/94/170118294.db2.gz BQJCRHHNABKAKU-CNQLIBLSSA-N 1 1 285.343 1.198 1 0 in-vitro CDAFMO COC(=O)[C@H]1[C@@H]2[C@H](O)C[C@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C ZINC000026981594 171504818 /nfs/dbraw/zinc/50/48/18/171504818.db2.gz FKFWKGGBTFGKFN-GCSSGZNBSA-N 1 1 289.375 1.705 1 0 CDAFMO Cc1ccc(S(=O)(=O)NCCCc2c[nH]c(N)[nH+]2)cc1 ZINC000038278341 174138643 /nfs/dbraw/zinc/13/86/43/174138643.db2.gz OXBCJFZOMDCHAO-UHFFFAOYSA-N 1 1 294.380 1.211 1 0 CDAFMO O=C([O-])[C@@H]1C[C@H]([C@@H]2CCCC[NH2+]2)C[N@H+]2CCCC[C@H]12 ZINC000004165773 560197189 /nfs/dbraw/zinc/19/71/89/560197189.db2.gz VFENFLGNSRQELY-RFQIPJPRSA-N 1 1 266.385 1.704 3 0 in-vitro CDAFMO CC(C)([NH2+]CC1CC1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040420539 174257577 /nfs/dbraw/zinc/25/75/77/174257577.db2.gz SEZPYWOGJTVXTA-UHFFFAOYSA-N 1 1 272.352 1.897 1 0 CDAFMO CC(C)[C@@H](N)C(=O)OCc1cccc(NC(N)=[NH2+])c1 ZINC000045336351 175360983 /nfs/dbraw/zinc/36/09/83/175360983.db2.gz CLFKRUPVXBZVAA-LLVKDONJSA-N 1 1 264.329 1.018 1 0 CDAFMO CC(C)N1CC(C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040829044 581097597 /nfs/dbraw/zinc/09/75/97/581097597.db2.gz FTZIRHPRWCGCTG-UHFFFAOYSA-N 1 1 272.352 1.644 1 0 CDAFMO CCCCCC[C@@H]([C@H](C)O)n1cnc2c1NC[NH+]=C2CO ZINC000027709613 171529555 /nfs/dbraw/zinc/52/95/55/171529555.db2.gz FXCBXUSQGLTVFY-AAEUAGOBSA-N 1 1 294.399 1.940 1 0 CDAFMO C[N@H+]1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1 ZINC000022926480 482761861 /nfs/dbraw/zinc/76/18/61/482761861.db2.gz ULRNQAZROUDCII-INIZCTEOSA-N 1 1 274.412 1.293 1 0 CDAFMO COc1cc2c(cc1O)C[N@H+]1CCC3=CC[C@H](O)[C@@H]2[C@H]31 ZINC000001658227 560183464 /nfs/dbraw/zinc/18/34/64/560183464.db2.gz KYCRETLRESMMIM-MAZHCROVSA-N 1 1 273.332 1.763 1 0 biogenic,in-vitro CDAFMO C[N@H+]1C[C@@H](C(N)=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000013541633 560219198 /nfs/dbraw/zinc/21/91/98/560219198.db2.gz GENAHGKEFJLNJB-HZMBPMFUSA-N 1 1 267.332 1.523 1 0 in-vitro CDAFMO C[N@H+]1CC[C@](C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040975482 581098860 /nfs/dbraw/zinc/09/88/60/581098860.db2.gz QGTORHVYPPNMGU-AWEZNQCLSA-N 1 1 258.325 1.255 1 0 CDAFMO C[N@@H+]1CC[C@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040975482 581098861 /nfs/dbraw/zinc/09/88/61/581098861.db2.gz QGTORHVYPPNMGU-AWEZNQCLSA-N 1 1 258.325 1.255 1 0 CDAFMO C[N@H+]1CC[C@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040975482 581098862 /nfs/dbraw/zinc/09/88/62/581098862.db2.gz QGTORHVYPPNMGU-AWEZNQCLSA-N 1 1 258.325 1.255 1 0 CDAFMO Cc1cc(NCCC[NH3+])nc(-c2ccccc2O)n1 ZINC000002333485 169786500 /nfs/dbraw/zinc/78/65/00/169786500.db2.gz QAFMCTGHOXUNPP-UHFFFAOYSA-N 1 1 258.325 1.918 1 0 CDAFMO C[C@@H]1C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@H]([C@H](O)[C@H]2O)[C@@]34C1 ZINC000095910327 560058849 /nfs/dbraw/zinc/05/88/49/560058849.db2.gz OCUUNZFHCCKHPB-OTFNZQRDSA-N 1 1 265.397 1.629 1 0 biogenic,in-vitro CDAFMO O=C1c2c(cccc2C(F)(F)F)[C@@H]2C[NH2+]CCN12 ZINC000035270815 172092992 /nfs/dbraw/zinc/09/29/92/172092992.db2.gz MYJCTHLPBPJBRB-VIFPVBQESA-N 1 1 256.227 1.806 1 0 CDAFMO CC(C)[N@H+]1CCC[C@@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095602131 185015668 /nfs/dbraw/zinc/01/56/68/185015668.db2.gz SMNMTVBRZJZCQG-SNVBAGLBSA-N 1 1 287.367 1.645 1 0 CDAFMO CC(C)[N@@H+]1CCC[C@@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095602131 185015669 /nfs/dbraw/zinc/01/56/69/185015669.db2.gz SMNMTVBRZJZCQG-SNVBAGLBSA-N 1 1 287.367 1.645 1 0 CDAFMO CC(C)[N@H+]1CCC[C@@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095602131 185015670 /nfs/dbraw/zinc/01/56/70/185015670.db2.gz SMNMTVBRZJZCQG-SNVBAGLBSA-N 1 1 287.367 1.645 1 0 CDAFMO Cc1cnccc1-c1cnc(N)c(N2CCC[N@H+](C)CC2)n1 ZINC000045368014 175362907 /nfs/dbraw/zinc/36/29/07/175362907.db2.gz LQABRTWTBAULPD-UHFFFAOYSA-N 1 1 298.394 1.571 1 0 CDAFMO C[C@H]1C[C@]23[C@@H]4CCC[N@@H+]2CCC[C@@H]3[C@H](O)C[C@@H]4C1=O ZINC000033635805 560089079 /nfs/dbraw/zinc/08/90/79/560089079.db2.gz KYIYXWHVYGBAKF-FPXDANJGSA-N 1 1 263.381 1.837 1 0 biogenic,in-vitro CDAFMO O=C([O-])[C@H]1C[C@@H]([C@@H]2CCCC[NH2+]2)C[N@H+]2CCCC[C@@H]12 ZINC000003984024 560193068 /nfs/dbraw/zinc/19/30/68/560193068.db2.gz VFENFLGNSRQELY-RFGFWPKPSA-N 1 1 266.385 1.704 3 0 in-vitro CDAFMO CC(C)[N@@H+]1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604418 185015707 /nfs/dbraw/zinc/01/57/07/185015707.db2.gz PLKLSEIWPPVOAK-NSHDSACASA-N 1 1 273.340 1.602 1 0 CDAFMO CC(C)[N@H+]1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604418 185015708 /nfs/dbraw/zinc/01/57/08/185015708.db2.gz PLKLSEIWPPVOAK-NSHDSACASA-N 1 1 273.340 1.602 1 0 CDAFMO C[N@H+]1CC[C@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2O)C1 ZINC000034305364 277186829 /nfs/dbraw/zinc/18/68/29/277186829.db2.gz OYSGWKOGUVOGFQ-DETPVDSQSA-N 1 1 273.332 1.547 1 0 biogenic,in-vitro CDAFMO C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@H]2C=C[C@@H](O)[C@@H]3O5 ZINC000095098859 560062104 /nfs/dbraw/zinc/06/21/04/560062104.db2.gz BQJCRHHNABKAKU-SNFWNPNHSA-N 1 1 285.343 1.198 1 0 biogenic,in-vitro CDAFMO C[N@H+]1CC[C@@](C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040975484 581098774 /nfs/dbraw/zinc/09/87/74/581098774.db2.gz QGTORHVYPPNMGU-CQSZACIVSA-N 1 1 258.325 1.255 1 0 CDAFMO C[N@@H+]1CC[C@@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040975484 581098775 /nfs/dbraw/zinc/09/87/75/581098775.db2.gz QGTORHVYPPNMGU-CQSZACIVSA-N 1 1 258.325 1.255 1 0 CDAFMO C[N@H+]1CC[C@@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040975484 581098776 /nfs/dbraw/zinc/09/87/76/581098776.db2.gz QGTORHVYPPNMGU-CQSZACIVSA-N 1 1 258.325 1.255 1 0 CDAFMO NC(=[NH2+])c1cccc(S(=O)(=O)Nc2ccccc2)c1 ZINC000095566180 185010350 /nfs/dbraw/zinc/01/03/50/185010350.db2.gz CLFHDYXCUSXGAN-UHFFFAOYSA-N 1 1 275.333 1.771 1 0 CDAFMO CC(C)[C@@H]1C[NH2+][C@@H]2N1C(=O)[C@@]2(C)OCc1ccccc1 ZINC000005733229 170135043 /nfs/dbraw/zinc/13/50/43/170135043.db2.gz VNZBYAMUNLVHEA-LZWOXQAQSA-N 1 1 274.364 1.758 1 0 CDAFMO OCC[NH+]1CCN(CCCc2ccc(F)cc2)CC1 ZINC000020777558 171272108 /nfs/dbraw/zinc/27/21/08/171272108.db2.gz SKLDERQOTMMNHW-UHFFFAOYSA-N 1 1 266.360 1.368 1 0 CDAFMO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@H+]4CCC[C@]2(O)[C@]34C1 ZINC000095911249 560058276 /nfs/dbraw/zinc/05/82/76/560058276.db2.gz DBMXKPOCXQNWOQ-HDNYOTOHSA-N 1 1 263.381 1.981 1 0 biogenic,in-vitro CDAFMO CC(C)(C)[N@@H+](CCO)CCC(=O)c1cnccn1 ZINC000045356605 175362013 /nfs/dbraw/zinc/36/20/13/175362013.db2.gz JOGLYOFBXXBMEG-UHFFFAOYSA-N 1 1 251.330 1.142 1 0 CDAFMO c1cncc(N2CCO[C@@H]3C[N@H+](C[C@@H]4CCOC4)C[C@H]32)c1 ZINC000299842562 333187856 /nfs/dbraw/zinc/18/78/56/333187856.db2.gz SFVFBDLXHMYXQE-NUEKZKHPSA-N 1 1 289.379 1.008 1 0 CDAFMO O=c1cccc([C@H]2C[C@H](CO)[C@@H]3CCCC[N@@H+]3C2)[nH]1 ZINC000005385548 170093273 /nfs/dbraw/zinc/09/32/73/170093273.db2.gz JAUFYQKXSPWZRV-SCRDCRAPSA-N 1 1 262.353 1.325 1 0 CDAFMO COC(=O)[C@H]1[C@@H]2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)[N@H+]2C ZINC000040709470 174380659 /nfs/dbraw/zinc/38/06/59/174380659.db2.gz VSTISFQVOXBLDI-RFBLXINOSA-N 1 1 289.375 1.705 1 0 CDAFMO CC(C)[C@H](N)C(=O)OCc1cccc(NC(N)=[NH2+])c1 ZINC000045337397 175360691 /nfs/dbraw/zinc/36/06/91/175360691.db2.gz CLFKRUPVXBZVAA-NSHDSACASA-N 1 1 264.329 1.018 1 0 CDAFMO c1cncc(N2CCO[C@@H]3C[N@H+](C[C@H]4CCOC4)C[C@H]32)c1 ZINC000299842561 333187918 /nfs/dbraw/zinc/18/79/18/333187918.db2.gz SFVFBDLXHMYXQE-FVQBIDKESA-N 1 1 289.379 1.008 1 0 CDAFMO Cc1ccc2c(Cc3c[nH+]c(N)nc3N)cc(C)c(N)c2n1 ZINC000045202555 175327329 /nfs/dbraw/zinc/32/73/29/175327329.db2.gz XIZUCNLDDBALTP-UHFFFAOYSA-N 1 1 294.362 1.979 1 0 CDAFMO Cn1nc(-c2ccc(N3CCC[N@@H+](C)CC3)cc2)ccc1=O ZINC000072178779 176334677 /nfs/dbraw/zinc/33/46/77/176334677.db2.gz QWTPYIMKOYVUCJ-UHFFFAOYSA-N 1 1 298.390 1.589 1 0 CDAFMO C[N@H+]1CCC=C([C@@H]2CN(C(=O)c3ccccc3)CCO2)C1 ZINC000049113528 523787764 /nfs/dbraw/zinc/78/77/64/523787764.db2.gz JPJAHZBSXJVECD-INIZCTEOSA-N 1 1 286.375 1.790 1 0 CDAFMO Cc1cccc2c1cc(CC[N@H+]1CCC[C@@H]1CO)[nH]c2=O ZINC000003820223 581092950 /nfs/dbraw/zinc/09/29/50/581092950.db2.gz JIODGUURCXVIDC-CQSZACIVSA-N 1 1 286.375 1.836 1 0 CDAFMO c1cc(C[N@@H+]2C[C@@H]3[C@H](C2)OCCN3C[C@H]2CCCO2)co1 ZINC000107801511 186191197 /nfs/dbraw/zinc/19/11/97/186191197.db2.gz QRNMNCBRDOBZAL-OAGGEKHMSA-N 1 1 292.379 1.344 1 0 CDAFMO c1cc(C[N@H+]2C[C@@H]3[C@H](C2)OCCN3C[C@H]2CCCO2)co1 ZINC000107801511 186191198 /nfs/dbraw/zinc/19/11/98/186191198.db2.gz QRNMNCBRDOBZAL-OAGGEKHMSA-N 1 1 292.379 1.344 1 0 CDAFMO O=C(CN1CC[N@H+]2CCC[C@H]2C1)NC1CCCCC1 ZINC000096271322 360325158 /nfs/dbraw/zinc/32/51/58/360325158.db2.gz SVDDGLLNLDJPMR-AWEZNQCLSA-N 1 1 265.401 1.215 1 0 CDAFMO C[N@H+]1CC[C@]23c4c5c(O)ccc4CC[C@]2(C=C[C@H](O)[C@@H]3O5)C1 ZINC000029318526 171593349 /nfs/dbraw/zinc/59/33/49/171593349.db2.gz YMCZNFBFKVKECE-XDKFSHSGSA-N 1 1 299.370 1.590 1 0 CDAFMO CC1(c2nc3cccc(C(N)=O)c3[nH]2)CC[NH2+]CC1 ZINC000040430280 174259759 /nfs/dbraw/zinc/25/97/59/174259759.db2.gz PWESUKOHBQOSBW-UHFFFAOYSA-N 1 1 258.325 1.303 1 0 CDAFMO CC(C)C[C@](O)(C(=O)OC[C@@H]1CC[N@H+]2CCC[C@@H]12)[C@H](C)O ZINC000014491690 560221947 /nfs/dbraw/zinc/22/19/47/560221947.db2.gz ZNDZIMBFBJVXSC-RZLSGREXSA-N 1 1 299.411 1.172 1 0 biogenic,in-vitro CDAFMO c1cc(C[N@H+]2CC[C@@H]3CN(c4cncnc4)C[C@@H]3C2)ccn1 ZINC000096094227 185095777 /nfs/dbraw/zinc/09/57/77/185095777.db2.gz FDELERDLQSBOKM-CVEARBPZSA-N 1 1 295.390 1.830 1 0 CDAFMO Cn1cc(C[N@H+]2C[C@H]3COC[C@@]3(COCC3CC3)C2)cn1 ZINC000299842223 333187897 /nfs/dbraw/zinc/18/78/97/333187897.db2.gz MBDOHTKNIKWYND-HOTGVXAUSA-N 1 1 291.395 1.295 1 0 CDAFMO O=c1cccc([C@H]2C[C@@H](CO)[C@@H]3CCCC[N@@H+]3C2)[nH]1 ZINC000005385550 170093674 /nfs/dbraw/zinc/09/36/74/170093674.db2.gz JAUFYQKXSPWZRV-OBJOEFQTSA-N 1 1 262.353 1.325 1 0 CDAFMO O=C1[C@@H]2[C@@H](C[N@H+]3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1 ZINC000096941629 185133834 /nfs/dbraw/zinc/13/38/34/185133834.db2.gz XSIUTMCDOBKGFV-HZSPNIEDSA-N 1 1 288.322 1.405 1 0 CDAFMO CC[N@H+]1CCO[C@H]2CN(C(=O)COC3CCCC3)C[C@@H]2C1 ZINC000299843871 333187923 /nfs/dbraw/zinc/18/79/23/333187923.db2.gz YZNLPTGLAKDQRC-ZFWWWQNUSA-N 1 1 296.411 1.125 1 0 CDAFMO CN(C)C(=O)[C@H]1C[C@@H]2CC[N@H+](Cc3ccncc3)C[C@H]2O1 ZINC000096066074 185084955 /nfs/dbraw/zinc/08/49/55/185084955.db2.gz BEDORPOVLGEILD-RRFJBIMHSA-N 1 1 289.379 1.149 1 0 CDAFMO CN(C)C(=O)[C@H]1C[C@@H]2CC[N@@H+](Cc3ccncc3)C[C@H]2O1 ZINC000096066074 185084956 /nfs/dbraw/zinc/08/49/56/185084956.db2.gz BEDORPOVLGEILD-RRFJBIMHSA-N 1 1 289.379 1.149 1 0 CDAFMO CC(C)(C)[N@@H+](CCO)CCC(=O)c1ccncc1 ZINC000045355132 175362030 /nfs/dbraw/zinc/36/20/30/175362030.db2.gz BCNNSUKLEVOSCA-UHFFFAOYSA-N 1 1 250.342 1.747 1 0 CDAFMO C[C@H]1C[C@@H](OC[C@@H](O)C[NH+]2CCOCC2)CC(C)(C)C1 ZINC000022215703 278483863 /nfs/dbraw/zinc/48/38/63/278483863.db2.gz QPTSRHWWGLKBRG-SOUVJXGZSA-N 1 1 285.428 1.911 1 0 CDAFMO O[C@H]1CC[N@@H+](C[C@H]2CCOC2)[C@H]1Cc1ccncc1 ZINC000096069976 185085166 /nfs/dbraw/zinc/08/51/66/185085166.db2.gz LSGLLAAUPJQOSW-ILXRZTDVSA-N 1 1 262.353 1.096 1 0 CDAFMO CNc1cc(-c2ccc3cc[nH+]c(N)c3c2)nc(N)n1 ZINC000045190106 175326311 /nfs/dbraw/zinc/32/63/11/175326311.db2.gz RHYMTUMHSDZRIE-UHFFFAOYSA-N 1 1 266.308 1.898 1 0 CDAFMO Cn1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc21 ZINC000000005747 560176573 /nfs/dbraw/zinc/17/65/73/560176573.db2.gz DDHAJFBBJWHSBR-YHWZYXNKSA-N 1 1 298.390 1.928 1 0 in-vitro CDAFMO Nc1[nH+]c2c(cc(Cl)cc2Cl)n1COCCO ZINC000005932748 170156999 /nfs/dbraw/zinc/15/69/99/170156999.db2.gz KNOMUOPIOIBGTC-UHFFFAOYSA-N 1 1 276.123 1.892 1 0 CDAFMO C[C@@H]1C(=O)NC[C@H]2C[N@H+](Cc3ccc4c(c3)OCO4)C[C@@H]21 ZINC000299842637 333187944 /nfs/dbraw/zinc/18/79/44/333187944.db2.gz HYUPVXCEZXOOTE-WCFLWFBJSA-N 1 1 288.347 1.229 1 0 CDAFMO O=C1CCCC2=C3C[C@H](O)C[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000059588795 560082582 /nfs/dbraw/zinc/08/25/82/560082582.db2.gz NUIQLPXJGYIGDX-PGUXBMHVSA-N 1 1 262.353 1.112 1 0 biogenic,in-vitro CDAFMO CC[C@@H](C)C[N@H+]1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c32)C1 ZINC000013743335 170586577 /nfs/dbraw/zinc/58/65/77/170586577.db2.gz OOZFQAKMMOARLV-SNVBAGLBSA-N 1 1 287.363 1.621 1 0 CDAFMO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@H+]4C[C@@H](O)C=C2[C@]34C1 ZINC000006031541 560204601 /nfs/dbraw/zinc/20/46/01/560204601.db2.gz SRCDVLQWMPMBLH-OHHDELOUSA-N 1 1 261.365 1.757 1 0 biogenic,in-vitro CDAFMO c1cc(C[N@@H+]2C[C@@H]3[C@H](C2)OCCN3C[C@@H]2CCCO2)co1 ZINC000096081715 185091193 /nfs/dbraw/zinc/09/11/93/185091193.db2.gz QRNMNCBRDOBZAL-XHSDSOJGSA-N 1 1 292.379 1.344 1 0 CDAFMO c1cc(C[N@H+]2C[C@@H]3[C@H](C2)OCCN3C[C@@H]2CCCO2)co1 ZINC000096081715 185091194 /nfs/dbraw/zinc/09/11/94/185091194.db2.gz QRNMNCBRDOBZAL-XHSDSOJGSA-N 1 1 292.379 1.344 1 0 CDAFMO c1nc2c(ncnc2N2CCCC23CC[NH2+]CC3)[nH]1 ZINC000096911014 185129482 /nfs/dbraw/zinc/12/94/82/185129482.db2.gz TURUETLMYVKCTI-UHFFFAOYSA-N 1 1 258.329 1.075 1 0 CDAFMO COc1cccc([C@]23C[N@@H+](C)C[C@@H]2CC3(OC)OC)c1 ZINC000027715593 171529773 /nfs/dbraw/zinc/52/97/73/171529773.db2.gz BBJFKWZNURQJNZ-DZGCQCFKSA-N 1 1 277.364 1.887 1 0 CDAFMO Cc1ccnc2c(N)cc(Cc3c[nH+]c(N)nc3N)cc12 ZINC000029567217 171604230 /nfs/dbraw/zinc/60/42/30/171604230.db2.gz KQQMBGTVDPCLIU-UHFFFAOYSA-N 1 1 280.335 1.671 1 0 CDAFMO Cc1ccc(CS(=O)(=O)N2CC[C@H]3[C@H]2CC[N@@H+]3C)cc1 ZINC000096063941 185083812 /nfs/dbraw/zinc/08/38/12/185083812.db2.gz FQNCLERPRYNHBV-LSDHHAIUSA-N 1 1 294.420 1.603 1 0 CDAFMO O=C(CN1CC[N@H+]2CCCC[C@H]2C1)NC1CCCCC1 ZINC000261155852 140342976 /nfs/dbraw/zinc/34/29/76/140342976.db2.gz PXOBGDYIICJHAN-HNNXBMFYSA-N 1 1 279.428 1.605 1 0 CDAFMO COc1cc2c(c(C(F)(F)F)c1)C(=O)N1CC[NH2+]C[C@@H]21 ZINC000035272940 172093571 /nfs/dbraw/zinc/09/35/71/172093571.db2.gz JCBSTVSERURFTA-JTQLQIEISA-N 1 1 286.253 1.814 1 0 CDAFMO CC[NH+]1CCN([C@H](C(=O)NC2CCCCC2)C2CC2)CC1 ZINC000095603443 185014982 /nfs/dbraw/zinc/01/49/82/185014982.db2.gz CCPWRTLVTLYNFD-INIZCTEOSA-N 1 1 293.455 1.851 3 0 CDAFMO CC[NH+]1CCN([C@@H](C(=O)NC2CCCCC2)C2CC2)CC1 ZINC000095603444 185015704 /nfs/dbraw/zinc/01/57/04/185015704.db2.gz CCPWRTLVTLYNFD-MRXNPFEDSA-N 1 1 293.455 1.851 3 0 CDAFMO CCOc1nsnc1O[C@@H]1C[NH+]2CCC1CC2 ZINC000013777532 170592362 /nfs/dbraw/zinc/59/23/62/170592362.db2.gz ZDIGSPWEOMQNHN-SECBINFHSA-N 1 1 255.343 1.410 1 0 CDAFMO CCc1cc(Cc2c[nH+]c(N)nc2N)cc(C)c1O ZINC000028264870 171555205 /nfs/dbraw/zinc/55/52/05/171555205.db2.gz AIPVYGGMAUSRLT-UHFFFAOYSA-N 1 1 258.325 1.808 1 0 CDAFMO OCCOCC[N@@H+]1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000072142041 176323701 /nfs/dbraw/zinc/32/37/01/176323701.db2.gz DNLPGCUFTOUFOD-CQSZACIVSA-N 1 1 293.342 1.848 1 0 CDAFMO OCCOCC[N@H+]1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000072142041 176323703 /nfs/dbraw/zinc/32/37/03/176323703.db2.gz DNLPGCUFTOUFOD-CQSZACIVSA-N 1 1 293.342 1.848 1 0 CDAFMO C[N@@H+]1C[C@H]2CN(c3ccc(-c4cccc(O)c4)nn3)C[C@H]2C1 ZINC000040429884 174259382 /nfs/dbraw/zinc/25/93/82/174259382.db2.gz YIICYKLHKMEVTE-OKILXGFUSA-N 1 1 296.374 1.847 1 0 CDAFMO COCCN1C[C@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@@H]2C1=O ZINC000299842727 333187776 /nfs/dbraw/zinc/18/77/76/333187776.db2.gz JKGQDTKESAKDEG-HIFRSBDPSA-N 1 1 292.354 1.362 1 0 CDAFMO Cc1ccc(CN2C[C@H](OCC[NH+](C)C)[C@@H]3COC[C@@H]32)o1 ZINC000299842383 333187851 /nfs/dbraw/zinc/18/78/51/333187851.db2.gz OIFURZPPTVMBCR-PMPSAXMXSA-N 1 1 294.395 1.365 1 0 CDAFMO C[C@@H]1C[C@H]2CC(=O)[C@]3(O)CCC[N@H+]4CCC[C@H]2[C@@]43C1 ZINC000095911491 560058024 /nfs/dbraw/zinc/05/80/24/560058024.db2.gz ALARRFUNNZTEFS-STGWMILLSA-N 1 1 263.381 1.981 1 0 biogenic,in-vitro CDAFMO CNc1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071329513 176124200 /nfs/dbraw/zinc/12/42/00/176124200.db2.gz FUWKNYZEQAGYBA-UHFFFAOYSA-N 1 1 255.285 1.226 1 0 CDAFMO CCC[N@H+]1Cc2cccc3c2n(c(=O)n3C)C[C@H]1C ZINC000006380298 170196187 /nfs/dbraw/zinc/19/61/87/170196187.db2.gz QDJGCXRXODAGOI-LLVKDONJSA-N 1 1 259.353 1.954 1 0 CDAFMO COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@H+]1CC1CC1 ZINC000008860384 170357830 /nfs/dbraw/zinc/35/78/30/170357830.db2.gz QBFXJTYPVLKIPY-YVECIDJPSA-N 1 1 253.342 1.173 1 0 CDAFMO C[N@H+]1CCC=C([C@H]2CN(C(=O)c3ccccc3)CCO2)C1 ZINC000049113530 523787832 /nfs/dbraw/zinc/78/78/32/523787832.db2.gz JPJAHZBSXJVECD-MRXNPFEDSA-N 1 1 286.375 1.790 1 0 CDAFMO CCC[NH+]1CCC(c2nc3cncc(C(N)=O)c3[nH]2)CC1 ZINC000095602607 185015229 /nfs/dbraw/zinc/01/52/29/185015229.db2.gz GXXJUGPFJHOGND-UHFFFAOYSA-N 1 1 287.367 1.646 1 0 CDAFMO CC(=O)Nc1ccc(OC(=O)[C@@H]([NH3+])C(C)C)cc1 ZINC000072106224 176316487 /nfs/dbraw/zinc/31/64/87/176316487.db2.gz FOFHKQATYCPCMN-LBPRGKRZSA-N 1 1 250.298 1.534 1 0 CDAFMO CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CC[N@H+]2CCC[C@@H]12 ZINC000032303965 560089232 /nfs/dbraw/zinc/08/92/32/560089232.db2.gz AVBKRVFZNFJQBK-FVCCEPFGSA-N 1 1 255.358 1.421 1 0 biogenic,in-vivo CDAFMO CCCCCC[C@@H]([C@@H](C)O)n1cnc2c1NC[NH+]=C2CO ZINC000027709604 171529811 /nfs/dbraw/zinc/52/98/11/171529811.db2.gz FXCBXUSQGLTVFY-YPMHNXCESA-N 1 1 294.399 1.940 1 0 CDAFMO C[N@@H+](C[C@@H]1NCCC[C@@H]1O)C12CC3CC(CC(C3)C1)C2 ZINC000105493769 186061248 /nfs/dbraw/zinc/06/12/48/186061248.db2.gz SMEQDMDVBRCDML-OXMYNTRUSA-N 1 1 278.440 2.000 1 0 CDAFMO CN(C[C@@H]1[NH2+]CCC[C@@H]1O)C12CC3CC(CC(C3)C1)C2 ZINC000105493769 186061250 /nfs/dbraw/zinc/06/12/50/186061250.db2.gz SMEQDMDVBRCDML-OXMYNTRUSA-N 1 1 278.440 2.000 1 0 CDAFMO COc1ccc(C[N@H+]2C[C@H]3OCCN(C)[C@@H]3C2)cc1 ZINC000299842133 149125735 /nfs/dbraw/zinc/12/57/35/149125735.db2.gz DNQOIROCCFIRFG-HUUCEWRRSA-N 1 1 262.353 1.210 1 0 CDAFMO Cn1c2ccccc2nc1-c1cc2n(n1)CC[N@@H+](C)C2 ZINC000065466052 294188785 /nfs/dbraw/zinc/18/87/85/294188785.db2.gz PTQPIDFDAWSKEY-UHFFFAOYSA-N 1 1 267.336 1.882 1 0 CDAFMO CCC[N@H+]1CCC[C@@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095601103 185015496 /nfs/dbraw/zinc/01/54/96/185015496.db2.gz PNIHPGGKIWNFED-SNVBAGLBSA-N 1 1 287.367 1.646 1 0 CDAFMO CCC[N@@H+]1CCC[C@@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095601103 185015498 /nfs/dbraw/zinc/01/54/98/185015498.db2.gz PNIHPGGKIWNFED-SNVBAGLBSA-N 1 1 287.367 1.646 1 0 CDAFMO CCC[N@H+]1CCC[C@@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095601103 185015499 /nfs/dbraw/zinc/01/54/99/185015499.db2.gz PNIHPGGKIWNFED-SNVBAGLBSA-N 1 1 287.367 1.646 1 0 CDAFMO COc1ccc(Cl)c2c1C(=O)N1CC[NH2+]C[C@@H]21 ZINC000028604302 171566539 /nfs/dbraw/zinc/56/65/39/171566539.db2.gz AGSBXAJKEQTLFT-QMMMGPOBSA-N 1 1 252.701 1.449 1 0 CDAFMO CCCCO[C@]1(C2=[NH+]CCN2)COc2ccccc2O1 ZINC000026005262 171470034 /nfs/dbraw/zinc/47/00/34/171470034.db2.gz PZLLNHDWHVMRDQ-OAHLLOKOSA-N 1 1 276.336 1.973 1 0 CDAFMO CC(C)[C@@H]1C[NH2+][C@H]2N1C(=O)[C@@]2(C)OCc1ccccc1 ZINC000005733230 170135003 /nfs/dbraw/zinc/13/50/03/170135003.db2.gz VNZBYAMUNLVHEA-DZKIICNBSA-N 1 1 274.364 1.758 1 0 CDAFMO O=C1N(Cc2ccccn2)C[C@H]2C[N@H+](C3CCC3)CCN12 ZINC000077266593 177247355 /nfs/dbraw/zinc/24/73/55/177247355.db2.gz GZSQDVLTMFGZPO-OAHLLOKOSA-N 1 1 286.379 1.556 1 0 CDAFMO CCC[N@H+]1Cc2cccc3c2n(c(=O)n3C)C[C@@H]1C ZINC000006380296 170196149 /nfs/dbraw/zinc/19/61/49/170196149.db2.gz QDJGCXRXODAGOI-NSHDSACASA-N 1 1 259.353 1.954 1 0 CDAFMO C[C@@H]1C[C@@H]2C3=CCC[N@@H+]4CCC[C@H](C(=O)[C@H]2O)[C@@]34C1 ZINC000034827384 560086980 /nfs/dbraw/zinc/08/69/80/560086980.db2.gz ZRXLWHIBVCSJGF-SUPODQJDSA-N 1 1 261.365 1.757 1 0 biogenic,in-vitro CDAFMO CC(=O)NC1=[NH+]CC[C@@H](c2cn(C)c3ccccc23)N1 ZINC000045299723 175354998 /nfs/dbraw/zinc/35/49/98/175354998.db2.gz VCUFDBIRNUBVLL-ZDUSSCGKSA-N 1 1 270.336 1.705 1 0 CDAFMO NC(=O)c1cccc2nc(C3([NH3+])CCCCC3)[nH]c21 ZINC000040413756 174254993 /nfs/dbraw/zinc/25/49/93/174254993.db2.gz XQLANIOEMRZELR-UHFFFAOYSA-N 1 1 258.325 1.780 1 0 CDAFMO O[C@H]1CCC[N@@H+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]12 ZINC000014509612 560222117 /nfs/dbraw/zinc/22/21/17/560222117.db2.gz JMXNBIDTNISOTA-YTFOTSKYSA-N 1 1 250.386 1.316 1 0 biogenic,in-vitro CDAFMO O[C@H]1CCC[N@H+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]12 ZINC000014509612 560222119 /nfs/dbraw/zinc/22/21/19/560222119.db2.gz JMXNBIDTNISOTA-YTFOTSKYSA-N 1 1 250.386 1.316 1 0 biogenic,in-vitro CDAFMO O[C@H]1CCCN2C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]12 ZINC000014509612 560222120 /nfs/dbraw/zinc/22/21/20/560222120.db2.gz JMXNBIDTNISOTA-YTFOTSKYSA-N 1 1 250.386 1.316 1 0 biogenic,in-vitro CDAFMO O[C@H]1CCCN2C[C@@H]3C[C@@H](C[N@H+]4CCCC[C@@H]34)[C@@H]12 ZINC000014509612 560222122 /nfs/dbraw/zinc/22/21/22/560222122.db2.gz JMXNBIDTNISOTA-YTFOTSKYSA-N 1 1 250.386 1.316 1 0 biogenic,in-vitro CDAFMO O=C([O-])CCC[C@H]1[NH2+]C[C@@H]2CCC[N@@H+]3CCC[C@@H]1[C@@H]23 ZINC000005382680 170092379 /nfs/dbraw/zinc/09/23/79/170092379.db2.gz AZXHMEMRJYOODA-RMRHIDDWSA-N 1 1 266.385 1.704 1 0 CDAFMO O=C([O-])CCC[C@H]1[NH2+]C[C@@H]2CCC[N@H+]3CCC[C@@H]1[C@@H]23 ZINC000005382680 170092380 /nfs/dbraw/zinc/09/23/80/170092380.db2.gz AZXHMEMRJYOODA-RMRHIDDWSA-N 1 1 266.385 1.704 1 0 CDAFMO COc1ccc2c(c1)[C@@]1(C)CC[N@H+](C)[C@@H](C2)[C@]1(C)O ZINC000006067616 170173871 /nfs/dbraw/zinc/17/38/71/170173871.db2.gz PIBMSFLYCRQQOC-XHSDSOJGSA-N 1 1 261.365 1.964 1 0 CDAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(N)=O ZINC000013740288 170585406 /nfs/dbraw/zinc/58/54/06/170585406.db2.gz LYAWGIUPISFTFF-RFQIPJPRSA-N 1 1 288.347 1.180 1 0 CDAFMO O[C@@H]1CCC[N@@H+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]12 ZINC000014509609 560222152 /nfs/dbraw/zinc/22/21/52/560222152.db2.gz JMXNBIDTNISOTA-LXFSFDBISA-N 1 1 250.386 1.316 1 0 in-vitro CDAFMO O[C@@H]1CCC[N@H+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]12 ZINC000014509609 560222154 /nfs/dbraw/zinc/22/21/54/560222154.db2.gz JMXNBIDTNISOTA-LXFSFDBISA-N 1 1 250.386 1.316 1 0 in-vitro CDAFMO O[C@@H]1CCCN2C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]12 ZINC000014509609 560222156 /nfs/dbraw/zinc/22/21/56/560222156.db2.gz JMXNBIDTNISOTA-LXFSFDBISA-N 1 1 250.386 1.316 1 0 in-vitro CDAFMO O[C@@H]1CCCN2C[C@@H]3C[C@@H](C[N@H+]4CCCC[C@@H]34)[C@@H]12 ZINC000014509609 560222157 /nfs/dbraw/zinc/22/21/57/560222157.db2.gz JMXNBIDTNISOTA-LXFSFDBISA-N 1 1 250.386 1.316 1 0 in-vitro CDAFMO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc2c(c1)CCCC2 ZINC000029217711 581092273 /nfs/dbraw/zinc/09/22/73/581092273.db2.gz LSZSAJZDEGCJOE-UHFFFAOYSA-N 1 1 271.368 1.751 1 0 CDAFMO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc2c(c1)CCCC2 ZINC000029217711 581092274 /nfs/dbraw/zinc/09/22/74/581092274.db2.gz LSZSAJZDEGCJOE-UHFFFAOYSA-N 1 1 271.368 1.751 1 0 CDAFMO C[NH2+][C@]1(c2ccccc2Cl)CC[C@H](O)CC1=O ZINC000095617657 571795647 /nfs/dbraw/zinc/79/56/47/571795647.db2.gz GJRAGJDIUMHOLU-ZANVPECISA-N 1 1 253.729 1.869 1 0 endogenous,world CDAFMO Cc1noc([C@@H]2C[C@H]3OCC[C@H]3[N@@H+](C(C)C)C2)n1 ZINC000096064929 185084133 /nfs/dbraw/zinc/08/41/33/185084133.db2.gz YQBNFBRQVFCRSJ-IJLUTSLNSA-N 1 1 251.330 1.733 1 0 CDAFMO CCCS(=O)(=O)c1ccc2c(c1)C[NH2+][C@@H](CF)C2 ZINC000014951699 170649950 /nfs/dbraw/zinc/64/99/50/170649950.db2.gz NHHUZEGFLFLFTL-GFCCVEGCSA-N 1 1 271.357 1.854 1 0 CDAFMO O=c1cccc([C@H]2C[C@H](CO)[C@H]3CCCC[N@@H+]3C2)[nH]1 ZINC000085511991 560073636 /nfs/dbraw/zinc/07/36/36/560073636.db2.gz JAUFYQKXSPWZRV-OUCADQQQSA-N 1 1 262.353 1.325 1 0 biogenic,in-vitro CDAFMO CCC[N@H+]1CC[C@H](c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040424281 174258543 /nfs/dbraw/zinc/25/85/43/174258543.db2.gz WPNAYAVPVACCCR-JTQLQIEISA-N 1 1 272.352 1.861 1 0 CDAFMO CCC[N@@H+]1CC[C@H](c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040424281 174258544 /nfs/dbraw/zinc/25/85/44/174258544.db2.gz WPNAYAVPVACCCR-JTQLQIEISA-N 1 1 272.352 1.861 1 0 CDAFMO CCC[N@H+]1CC[C@H](c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040424281 174258545 /nfs/dbraw/zinc/25/85/45/174258545.db2.gz WPNAYAVPVACCCR-JTQLQIEISA-N 1 1 272.352 1.861 1 0 CDAFMO O=c1cccc([C@@H]2C[C@@H](CO)[C@@H]3CCCC[N@@H+]3C2)[nH]1 ZINC000005385549 170093508 /nfs/dbraw/zinc/09/35/08/170093508.db2.gz JAUFYQKXSPWZRV-DYEKYZERSA-N 1 1 262.353 1.325 1 0 CDAFMO CC1CCN(C(=O)[C@H](N)Cc2cccc(C(N)=[NH2+])c2)CC1 ZINC000007260648 170274059 /nfs/dbraw/zinc/27/40/59/170274059.db2.gz QSZYNZWMQLIZPV-CQSZACIVSA-N 1 1 288.395 1.099 1 0 CDAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@@H](O)[C@H]3O5 ZINC000000006428 560176646 /nfs/dbraw/zinc/17/66/46/560176646.db2.gz BQJCRHHNABKAKU-VJMIKKNNSA-N 1 1 285.343 1.198 3 0 in-vitro CDAFMO O=C([O-])[C@H]1C[C@H]([C@H]2CCCC[NH2+]2)C[N@H+]2CCCC[C@@H]12 ZINC000005839889 560203543 /nfs/dbraw/zinc/20/35/43/560203543.db2.gz VFENFLGNSRQELY-FQUUOJAGSA-N 1 1 266.385 1.704 3 0 in-vitro CDAFMO Nc1[nH+]c2c(ccc(Cl)c2Cl)n1COCCO ZINC000005932940 170157117 /nfs/dbraw/zinc/15/71/17/170157117.db2.gz JDGGDAKMKWOHHE-UHFFFAOYSA-N 1 1 276.123 1.892 1 0 CDAFMO O[C@@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 ZINC000085541041 560071532 /nfs/dbraw/zinc/07/15/32/560071532.db2.gz MMXKVQSOWVEFOB-SBJFKYEJSA-N 1 1 250.386 1.316 1 0 biogenic,in-vitro CDAFMO O[C@@H]1CC[N@H+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 ZINC000085541041 560071534 /nfs/dbraw/zinc/07/15/34/560071534.db2.gz MMXKVQSOWVEFOB-SBJFKYEJSA-N 1 1 250.386 1.316 1 0 biogenic,in-vitro CDAFMO C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCC[NH2+]1 ZINC000040972425 581092281 /nfs/dbraw/zinc/09/22/81/581092281.db2.gz JOCGPVNERHRBMY-CQSZACIVSA-N 1 1 258.325 1.651 1 0 CDAFMO COc1ccc(Cl)c2c1[C@@H]1C[NH2+]CCN1C2=O ZINC000035272386 172092504 /nfs/dbraw/zinc/09/25/04/172092504.db2.gz YRPQBHKMSHZJOE-QMMMGPOBSA-N 1 1 252.701 1.449 1 0 CDAFMO C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]CC1 ZINC000040429589 174259412 /nfs/dbraw/zinc/25/94/12/174259412.db2.gz IGALKCLCCJJLOJ-HNNXBMFYSA-N 1 1 272.352 1.693 1 0 CDAFMO Cn1c(CO[C@H]2C[N@H+](C)C[C@H]2F)nc2ccccc21 ZINC000096111350 185100953 /nfs/dbraw/zinc/10/09/53/185100953.db2.gz NPRZKIGMLMTNEU-MFKMUULPSA-N 1 1 263.316 1.742 1 0 CDAFMO Cn1c(CO[C@H]2C[N@@H+](C)C[C@H]2F)nc2ccccc21 ZINC000096111350 185100954 /nfs/dbraw/zinc/10/09/54/185100954.db2.gz NPRZKIGMLMTNEU-MFKMUULPSA-N 1 1 263.316 1.742 1 0 CDAFMO COC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)[N@H+]2C ZINC000095556365 185009755 /nfs/dbraw/zinc/00/97/55/185009755.db2.gz VSTISFQVOXBLDI-QXKUPLGCSA-N 1 1 289.375 1.705 1 0 CDAFMO Cc1c[nH+]cn1CCCNC(=S)Nc1cccnc1 ZINC000096923701 185130891 /nfs/dbraw/zinc/13/08/91/185130891.db2.gz KURHRNHBAZYCOP-UHFFFAOYSA-N 1 1 275.381 1.963 1 0 CDAFMO COc1cc2c(cc1Cl)[C@@H]1C[NH2+]CCN1C2=O ZINC000035272420 172092488 /nfs/dbraw/zinc/09/24/88/172092488.db2.gz NBIPHDGFUDLWID-JTQLQIEISA-N 1 1 252.701 1.449 1 0 CDAFMO CCC[N@H+]1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604222 185015093 /nfs/dbraw/zinc/01/50/93/185015093.db2.gz XMKDKZQNEUMSIL-LLVKDONJSA-N 1 1 273.340 1.604 1 0 CDAFMO CCC[N@@H+]1CCO[C@@H](c2ccc(CO)c(O)c2)C1 ZINC000028957410 171582122 /nfs/dbraw/zinc/58/21/22/171582122.db2.gz VQDBZBRRFKOERX-CQSZACIVSA-N 1 1 251.326 1.668 1 0 CDAFMO CCC[N@H+]1CCO[C@@H](c2ccc(CO)c(O)c2)C1 ZINC000028957410 171582123 /nfs/dbraw/zinc/58/21/23/171582123.db2.gz VQDBZBRRFKOERX-CQSZACIVSA-N 1 1 251.326 1.668 1 0 CDAFMO CC[NH2+]CCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142554 174134472 /nfs/dbraw/zinc/13/44/72/174134472.db2.gz XZBIRSUBPWOUTN-UHFFFAOYSA-N 1 1 287.411 1.398 1 0 CDAFMO C[C@@H]1C(=O)NC[C@H]2C[N@H+](Cc3ccsc3)C[C@@H]21 ZINC000299842947 333187737 /nfs/dbraw/zinc/18/77/37/333187737.db2.gz KUVIQHLGJWFYJS-ZMLRMANQSA-N 1 1 250.367 1.562 1 0 CDAFMO C=C(C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[N@H+]2C)c1ccccc1 ZINC000030727241 560090857 /nfs/dbraw/zinc/09/08/57/560090857.db2.gz JJNVDCBKBUSUII-ANMDTKTJSA-N 1 1 285.343 1.855 1 0 biogenic,in-vitro CDAFMO C=C(C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[N@@H+]2C)c1ccccc1 ZINC000030727241 560090859 /nfs/dbraw/zinc/09/08/59/560090859.db2.gz JJNVDCBKBUSUII-ANMDTKTJSA-N 1 1 285.343 1.855 1 0 biogenic,in-vitro CDAFMO C[NH2+][C@@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O ZINC000095617660 571796294 /nfs/dbraw/zinc/79/62/94/571796294.db2.gz GJRAGJDIUMHOLU-NOZJJQNGSA-N 1 1 253.729 1.869 1 0 endogenous,world CDAFMO C[N@H+]1CCCN(c2nc(-c3ccncc3)cnc2N)CC1 ZINC000038265084 174138453 /nfs/dbraw/zinc/13/84/53/174138453.db2.gz PIMQFHNTBSHECK-UHFFFAOYSA-N 1 1 284.367 1.263 1 0 CDAFMO C[NH+]1CCN(C(=O)c2cc3c(cccc3N)[nH]2)CC1 ZINC000038678205 174151677 /nfs/dbraw/zinc/15/16/77/174151677.db2.gz HBBUBIKYQVSDLC-UHFFFAOYSA-N 1 1 258.325 1.138 1 0 CDAFMO C[C@H]1C[N@@H+](C)[C@H](c2ccccc2)[C@H](C)[C@]12NC(=O)NC2=O ZINC000004011733 300226536 /nfs/dbraw/zinc/22/65/36/300226536.db2.gz MMSXRWNFSXWXPU-XALPAYFRSA-N 1 1 287.363 1.524 1 0 CDAFMO Cc1cc(C)c(C2=CC(C(F)F)=[NH+]CCN2)c(=O)[nH]1 ZINC000020060073 170981649 /nfs/dbraw/zinc/98/16/49/170981649.db2.gz NJRGGRIXTOYWPO-UHFFFAOYSA-N 1 1 267.279 1.642 1 0 CDAFMO C[C@@H]1C[C@H]2CC(=O)[C@@]3(O)CCC[N@H+]4CCC[C@@]2(O)[C@@]43C1 ZINC000014583757 560222407 /nfs/dbraw/zinc/22/24/07/560222407.db2.gz ZIFWVZIDXAANJA-ZLTXHLNPSA-N 1 1 279.380 1.096 1 0 biogenic,in-vitro CDAFMO c1cc(N2CCOCC2)ncc1C1=C[NH+]2CCC1CC2 ZINC000045298683 134915594 /nfs/dbraw/zinc/91/55/94/134915594.db2.gz BFODRRSFOKQAGF-UHFFFAOYSA-N 1 1 271.364 1.985 1 0 CDAFMO COc1ccc2c3c1O[C@H]1[C@H](O)CC=C4[C@@H](C2)[N@@H+](C)CC[C@@]341 ZINC000001667297 333026154 /nfs/dbraw/zinc/02/61/54/333026154.db2.gz NNDKZTBFZTWKLA-OSLDLMBLSA-N 1 1 299.370 1.645 1 0 endogenous,in-man CDAFMO O=C(CN1CC[N@H+]2CCC[C@@H]2C1)NC1CCCCC1 ZINC000023249643 370570676 /nfs/dbraw/zinc/57/06/76/370570676.db2.gz SVDDGLLNLDJPMR-CQSZACIVSA-N 1 1 265.401 1.215 1 0 CDAFMO CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@@H]3C[N@@H+](C)[C@H]2[C@@]31C ZINC000095912016 560057552 /nfs/dbraw/zinc/05/75/52/560057552.db2.gz QSNCUGULHPBRGR-FYPZSMAZSA-N 1 1 279.380 1.275 1 0 biogenic,in-vitro CDAFMO COC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)[N@H+]2C ZINC000095556364 185009596 /nfs/dbraw/zinc/00/95/96/185009596.db2.gz VSTISFQVOXBLDI-GVRJEKJASA-N 1 1 289.375 1.705 1 0 CDAFMO C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]CC1 ZINC000040429591 174259303 /nfs/dbraw/zinc/25/93/03/174259303.db2.gz IGALKCLCCJJLOJ-OAHLLOKOSA-N 1 1 272.352 1.693 1 0 CDAFMO Cc1ncc2[nH]c(=O)n3c2c1C[N@H+](CC1CC1)[C@@H](C)C3 ZINC000005930506 170157360 /nfs/dbraw/zinc/15/73/60/170157360.db2.gz KAJWQPKJRJKZPJ-VIFPVBQESA-N 1 1 272.352 1.647 1 0 CDAFMO Cc1ncc2[nH]c(=O)n3c2c1C[N@@H+](CC1CC1)[C@@H](C)C3 ZINC000005930506 170157361 /nfs/dbraw/zinc/15/73/61/170157361.db2.gz KAJWQPKJRJKZPJ-VIFPVBQESA-N 1 1 272.352 1.647 1 0 CDAFMO C[C@H]1C[C@H]2CC(=O)[C@@H]3CCC[N@H+]4CCC[C@@]2(O)[C@]34C1 ZINC000085511745 560073722 /nfs/dbraw/zinc/07/37/22/560073722.db2.gz DBMXKPOCXQNWOQ-IICXDKKESA-N 1 1 263.381 1.981 1 0 biogenic,in-vitro CDAFMO COc1ccc2c3c1O[C@@H]1[C@@H](O)CC=C4[C@@H](C2)[N@@H+](C)CC[C@@]341 ZINC000230067236 260028791 /nfs/dbraw/zinc/02/87/91/260028791.db2.gz NNDKZTBFZTWKLA-OBQMCUGOSA-N 1 1 299.370 1.645 1 0 endogenous,in-man CDAFMO Cc1ccc2oc(=O)cc(N3CC[NH+](C)CC3)c2c1 ZINC000049554672 524087732 /nfs/dbraw/zinc/08/77/32/524087732.db2.gz LQYRMQBXDDHGEO-UHFFFAOYSA-N 1 1 258.321 1.853 1 0 CDAFMO CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[N@@H+]4CCO[C@]24[C@@]31C ZINC000085493090 560075026 /nfs/dbraw/zinc/07/50/26/560075026.db2.gz CCEAFOJVRQZWQC-HVVVGRKASA-N 1 1 291.391 1.888 1 0 biogenic,in-vitro CDAFMO CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[N@H+]4CCO[C@]24[C@@]31C ZINC000085493090 560075027 /nfs/dbraw/zinc/07/50/27/560075027.db2.gz CCEAFOJVRQZWQC-HVVVGRKASA-N 1 1 291.391 1.888 1 0 biogenic,in-vitro CDAFMO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@H+]4CC[C@H](O)[C@H]2[C@]34C1 ZINC000034827749 560086867 /nfs/dbraw/zinc/08/68/67/560086867.db2.gz QPVQGYVJKIXZFG-GMCZJSKOSA-N 1 1 263.381 1.837 1 0 biogenic,in-vitro CDAFMO CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)CC[C@H]3C[N@@H+](C)[C@H]2[C@]31C ZINC000085493081 560075021 /nfs/dbraw/zinc/07/50/21/560075021.db2.gz QSNCUGULHPBRGR-RRYLXXESSA-N 1 1 279.380 1.275 1 0 biogenic,in-vitro CDAFMO C[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 ZINC000096088898 185093721 /nfs/dbraw/zinc/09/37/21/185093721.db2.gz IPUQRWVSWDBEDF-QWHCGFSZSA-N 1 1 260.337 1.694 1 0 CDAFMO CCCCN1C(=O)CS[C@H]1C1=CCC[N@@H+](C)C1 ZINC000045320298 175359006 /nfs/dbraw/zinc/35/90/06/175359006.db2.gz FAXDBBDSLCEOCJ-ZDUSSCGKSA-N 1 1 254.399 1.950 1 0 CDAFMO C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000002041330 560186312 /nfs/dbraw/zinc/18/63/12/560186312.db2.gz BQJCRHHNABKAKU-SKRAFVOUSA-N 1 1 285.343 1.198 1 0 biogenic,in-vitro CDAFMO CCCO[C@]1(C2=[NH+]CCN2)COc2ccccc2O1 ZINC000026003380 171469944 /nfs/dbraw/zinc/46/99/44/171469944.db2.gz DMSHXMOBQWTWTQ-CQSZACIVSA-N 1 1 262.309 1.582 1 0 CDAFMO C[C@@H]1C[C@@H]2C[C@H]3CCCC(=O)N3[C@H]3CC[C@H](O)[C@@H](C1)[N@@H+]23 ZINC000085511718 560073808 /nfs/dbraw/zinc/07/38/08/560073808.db2.gz IPJWEZOVCXECOG-MBIARJLFSA-N 1 1 278.396 1.721 1 0 biogenic,in-vitro CDAFMO COc1cc(NCc2c[nH+]c(N)nc2N)cc(OC)c1 ZINC000045319025 175358690 /nfs/dbraw/zinc/35/86/90/175358690.db2.gz NYFAOAVMEREVOA-UHFFFAOYSA-N 1 1 275.312 1.270 1 0 CDAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2CC[C@@H](O)[C@@H]3O5 ZINC000095570043 185010759 /nfs/dbraw/zinc/01/07/59/185010759.db2.gz IJVCSMSMFSCRME-NVBHZXBHSA-N 1 1 287.359 1.422 1 0 CDAFMO O=C([O-])CC[C@H]1[NH2+]C[C@H]2C[C@@H]1C[N@@H+]1CCCC[C@@H]21 ZINC000004731353 170007181 /nfs/dbraw/zinc/00/71/81/170007181.db2.gz PGJCMAPVGINXEQ-LPWJVIDDSA-N 1 1 252.358 1.314 3 0 in-vitro CDAFMO O=C([O-])CC[C@H]1[NH2+]C[C@H]2C[C@@H]1C[N@H+]1CCCC[C@@H]21 ZINC000004731353 170007182 /nfs/dbraw/zinc/00/71/82/170007182.db2.gz PGJCMAPVGINXEQ-LPWJVIDDSA-N 1 1 252.358 1.314 3 0 in-vitro CDAFMO C[C@@H]1C[C@@H]2C3=CCC[N@@H+]4CCC[C@H]([C@H](O)[C@H]2O)[C@@]34C1 ZINC000095913340 297312054 /nfs/dbraw/zinc/31/20/54/297312054.db2.gz PGFDCVXTDHLBKG-AJVCXXKOSA-N 1 1 263.381 1.549 1 0 biogenic,in-vitro CDAFMO C[C@H]1C[C@]23C4=CCC[N@@H+]2CCC[C@@H]3[C@H](O)C[C@@H]4[C@@H]1O ZINC000095913395 560056738 /nfs/dbraw/zinc/05/67/38/560056738.db2.gz PXIJNOBGBVEBHU-MTBPCUBESA-N 1 1 263.381 1.549 1 0 biogenic,in-vitro CDAFMO Cc1nc(N)cc(NCc2csc(N(C)C)n2)[nH+]1 ZINC000091664242 180221227 /nfs/dbraw/zinc/22/12/27/180221227.db2.gz UJAFXTRXMYHTAE-UHFFFAOYSA-N 1 1 264.358 1.502 1 0 CDAFMO C[NH2+][C@@]1(c2ccccc2Cl)CC[C@H](O)CC1=O ZINC000095617658 571796224 /nfs/dbraw/zinc/79/62/24/571796224.db2.gz GJRAGJDIUMHOLU-TVQRCGJNSA-N 1 1 253.729 1.869 1 0 endogenous,world CDAFMO COc1ccc2c(c1)[C@@]1(C)CC[N@H+](C)[C@@H](C2)[C@@]1(C)O ZINC000006067615 170173798 /nfs/dbraw/zinc/17/37/98/170173798.db2.gz PIBMSFLYCRQQOC-ARFHVFGLSA-N 1 1 261.365 1.964 1 0 CDAFMO O=c1cccc([C@@H]2C[C@H](CO)[C@H]3CCCC[N@@H+]3C2)[nH]1 ZINC000105363354 186053349 /nfs/dbraw/zinc/05/33/49/186053349.db2.gz JAUFYQKXSPWZRV-YRGRVCCFSA-N 1 1 262.353 1.738 1 0 CDAFMO CC[C@H](C)[C@](O)(C(=O)OCC1=CC[N@H+]2CCC[C@H]12)[C@@H](C)O ZINC000005925360 170156131 /nfs/dbraw/zinc/15/61/31/170156131.db2.gz WNDKUMUAOQFAGL-KLZCAUPSSA-N 1 1 297.395 1.092 1 0 CDAFMO Nc1nc2c(ccn2-c2ccc3[nH]ncc3c2)c[nH+]1 ZINC000045318557 175358931 /nfs/dbraw/zinc/35/89/31/175358931.db2.gz ZSWJIMAKJQWETI-UHFFFAOYSA-N 1 1 250.265 1.879 1 0 CDAFMO Nc1nc(N)c2c(cccc2Oc2cccnc2)[nH+]1 ZINC000045324757 175359680 /nfs/dbraw/zinc/35/96/80/175359680.db2.gz QKVBOPGWGXGCGW-UHFFFAOYSA-N 1 1 253.265 1.982 1 0 CDAFMO O=C([O-])[C@@H]1C[C@H]([C@@H]2CCCC[NH2+]2)C[N@H+]2CCCC[C@@H]12 ZINC000004165751 560197178 /nfs/dbraw/zinc/19/71/78/560197178.db2.gz VFENFLGNSRQELY-CRWXNKLISA-N 1 1 266.385 1.704 3 0 in-vitro CDAFMO CCC[N@H+]1CCO[C@@H]2Cc3nc(N)sc3C[C@H]21 ZINC000027648950 171526781 /nfs/dbraw/zinc/52/67/81/171526781.db2.gz GRYOVJBHSLSAGL-NXEZZACHSA-N 1 1 253.371 1.303 1 0 CDAFMO C[C@]1(c2nc3cc(F)cc(C(N)=O)c3[nH]2)CCC[NH2+]1 ZINC000040957200 174439400 /nfs/dbraw/zinc/43/94/00/174439400.db2.gz IULLGBUVNORARL-CYBMUJFWSA-N 1 1 262.288 1.400 1 0 CDAFMO Nc1nc2cc3c(cc2s1)CC[N@H+](CCO)CC3 ZINC000095585107 185013391 /nfs/dbraw/zinc/01/33/91/185013391.db2.gz XHEBHLZOXYYZHW-UHFFFAOYSA-N 1 1 263.366 1.271 1 0 CDAFMO Nc1nc2cc3c(cc2s1)CC[N@@H+](CCO)CC3 ZINC000095585107 185013393 /nfs/dbraw/zinc/01/33/93/185013393.db2.gz XHEBHLZOXYYZHW-UHFFFAOYSA-N 1 1 263.366 1.271 1 0 CDAFMO C[C@@H]1C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@H](C(=O)[C@H]2O)[C@@]34C1 ZINC000095912688 560055028 /nfs/dbraw/zinc/05/50/28/560055028.db2.gz AWIZLLPREQJRKH-GXVXIZHISA-N 1 1 263.381 1.837 1 0 biogenic,in-vitro CDAFMO O=C1CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H]([C@@H]34)[C@@H](CO)N12 ZINC000085510712 560073910 /nfs/dbraw/zinc/07/39/10/560073910.db2.gz HZRDCCJDIAUBMD-UTGUJQJDSA-N 1 1 278.396 1.233 1 0 biogenic,in-vitro CDAFMO C[NH+]1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1 ZINC000040390937 174252265 /nfs/dbraw/zinc/25/22/65/174252265.db2.gz VKTKGDGXDJHDEC-UHFFFAOYSA-N 1 1 258.325 1.471 1 0 CDAFMO COCC[C@]1(O)CC[N@@H+](Cc2ccccn2)C[C@H]1C ZINC000091663993 180221132 /nfs/dbraw/zinc/22/11/32/180221132.db2.gz GGOMEQNYYUXEFS-UKRRQHHQSA-N 1 1 264.369 1.691 1 0 CDAFMO C[C@@H]1C[C@H]2CC(=O)[C@@H]3CCC[N@H+]4CCC[C@@]2(O)[C@]34C1 ZINC000085531692 560072492 /nfs/dbraw/zinc/07/24/92/560072492.db2.gz DBMXKPOCXQNWOQ-FDICVXPISA-N 1 1 263.381 1.981 1 0 biogenic,in-vitro CDAFMO CC(C)[N@@H+]1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604417 185015468 /nfs/dbraw/zinc/01/54/68/185015468.db2.gz PLKLSEIWPPVOAK-LLVKDONJSA-N 1 1 273.340 1.602 1 0 CDAFMO CC(C)[N@H+]1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604417 185015470 /nfs/dbraw/zinc/01/54/70/185015470.db2.gz PLKLSEIWPPVOAK-LLVKDONJSA-N 1 1 273.340 1.602 1 0 CDAFMO C[C@H]1C[C@H]2CC(=O)[C@]3(O)CCC[N@H+]4CCC[C@H]2[C@@]43C1 ZINC000085491028 560075342 /nfs/dbraw/zinc/07/53/42/560075342.db2.gz ALARRFUNNZTEFS-QZPUYBJASA-N 1 1 263.381 1.981 1 0 biogenic,in-vitro CDAFMO C[N@H+]1CCC23c4c5c(O)ccc4CC1C2C=CC(O)C3O5 ZINC000000897163 560179071 /nfs/dbraw/zinc/17/90/71/560179071.db2.gz BQJCRHHNABKAKU-GCCFPKNESA-N 1 1 285.343 1.198 3 0 in-vitro CDAFMO Cc1ccc2onc(CNC(=O)N3CC[NH+](C)CC3)c2c1 ZINC000009116995 170364221 /nfs/dbraw/zinc/36/42/21/170364221.db2.gz DBBQXPZCMADGAW-UHFFFAOYSA-N 1 1 288.351 1.593 1 0 CDAFMO Cc1[nH]c[nH+]c1Cn1ccc2c(N)cccc2c1=O ZINC000026996377 171505287 /nfs/dbraw/zinc/50/52/87/171505287.db2.gz PUDJBUMKSZUMRC-UHFFFAOYSA-N 1 1 254.293 1.664 1 0 CDAFMO CC1=C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@H]([C@H](O)[C@H]2O)[C@@]34C1 ZINC000034827580 560086967 /nfs/dbraw/zinc/08/69/67/560086967.db2.gz QNTZOBVSDAZRHK-FGZZBPHYSA-N 1 1 263.381 1.549 1 0 biogenic,in-vitro CDAFMO C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCC[NH2+]1 ZINC000040972426 581092401 /nfs/dbraw/zinc/09/24/01/581092401.db2.gz JOCGPVNERHRBMY-AWEZNQCLSA-N 1 1 258.325 1.651 1 0 CDAFMO CCCCO[C@@]1(C2=[NH+]CCN2)COc2ccccc2O1 ZINC000026005256 171469931 /nfs/dbraw/zinc/46/99/31/171469931.db2.gz PZLLNHDWHVMRDQ-HNNXBMFYSA-N 1 1 276.336 1.973 1 0 CDAFMO C(OC[C@@]12COC[C@@H]1C[N@H+](C1CCC1)C2)C1CCOCC1 ZINC000299843776 333187697 /nfs/dbraw/zinc/18/76/97/333187697.db2.gz XYKDSYQSTDCZLB-RDJZCZTQSA-N 1 1 295.423 1.931 1 0 CDAFMO O=C1C[C@H]2[C@@H](CC[N@H+]2Cc2ccccn2)N1CC1CC1 ZINC000299842308 333187978 /nfs/dbraw/zinc/18/79/78/333187978.db2.gz FVBVADXPUUWOGW-CABCVRRESA-N 1 1 271.364 1.667 1 0 CDAFMO Cc1c(Cc2c[nH+]c(N)nc2N)csc1CCO ZINC000029128906 171587367 /nfs/dbraw/zinc/58/73/67/171587367.db2.gz CJBMRDRJZUVESD-UHFFFAOYSA-N 1 1 264.354 1.137 1 0 CDAFMO O[C@H]1CC[N@@H+](C[C@@H]2CCOC2)[C@H]1Cc1ccncc1 ZINC000096069975 185085148 /nfs/dbraw/zinc/08/51/48/185085148.db2.gz LSGLLAAUPJQOSW-KKUMJFAQSA-N 1 1 262.353 1.096 1 0 CDAFMO COC(=O)C1=C2C[C@H]3C[N@H+]4CCC[C@H]([C@H](O)C1)[C@@]24C[C@H]3C ZINC000095909501 560059765 /nfs/dbraw/zinc/05/97/65/560059765.db2.gz QLVYEQJRDUIHRS-QRGLTSHTSA-N 1 1 291.391 1.731 1 0 biogenic,in-vitro CDAFMO C[C@@H]1C[C@H]2[C@@H](O)C(=O)[C@H]3CCC[N@H+]4CCC[C@H]2[C@]34C1 ZINC000034827623 560086962 /nfs/dbraw/zinc/08/69/62/560086962.db2.gz AWIZLLPREQJRKH-YIXJMHAVSA-N 1 1 263.381 1.837 1 0 biogenic,in-vitro CDAFMO CC(C)[N@H+]1CCC[C@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095602130 185015616 /nfs/dbraw/zinc/01/56/16/185015616.db2.gz SMNMTVBRZJZCQG-JTQLQIEISA-N 1 1 287.367 1.645 1 0 CDAFMO CC(C)[N@@H+]1CCC[C@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095602130 185015618 /nfs/dbraw/zinc/01/56/18/185015618.db2.gz SMNMTVBRZJZCQG-JTQLQIEISA-N 1 1 287.367 1.645 1 0 CDAFMO CC(C)[N@H+]1CCC[C@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095602130 185015620 /nfs/dbraw/zinc/01/56/20/185015620.db2.gz SMNMTVBRZJZCQG-JTQLQIEISA-N 1 1 287.367 1.645 1 0 CDAFMO C[N@@H+]1CC=C(Cc2n[nH]c(=O)c3ccccc23)CC1 ZINC000006723777 170232355 /nfs/dbraw/zinc/23/23/55/170232355.db2.gz OIKLDHJXDMCTLO-UHFFFAOYSA-N 1 1 255.321 1.728 1 0 CDAFMO Cc1nonc1C[NH+]1CCC(Cc2c[nH]cn2)CC1 ZINC000040393462 174252310 /nfs/dbraw/zinc/25/23/10/174252310.db2.gz GVHJZEUCEOGOAP-UHFFFAOYSA-N 1 1 261.329 1.556 1 0 CDAFMO CCC[N@H+]1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604223 185015351 /nfs/dbraw/zinc/01/53/51/185015351.db2.gz XMKDKZQNEUMSIL-NSHDSACASA-N 1 1 273.340 1.604 1 0 CDAFMO C[N@@H+](C[C@H]1NCCC[C@@H]1O)C12CC3CC(CC(C3)C1)C2 ZINC000105493765 186060615 /nfs/dbraw/zinc/06/06/15/186060615.db2.gz SMEQDMDVBRCDML-ZDNWDLKRSA-N 1 1 278.440 2.000 1 0 CDAFMO CN(C[C@H]1[NH2+]CCC[C@@H]1O)C12CC3CC(CC(C3)C1)C2 ZINC000105493765 186060616 /nfs/dbraw/zinc/06/06/16/186060616.db2.gz SMEQDMDVBRCDML-ZDNWDLKRSA-N 1 1 278.440 2.000 1 0 CDAFMO C[C@H]1Cn2c(=O)[nH]c3ccc(N)c(c32)C[N@H+]1CC1CC1 ZINC000005930159 170157232 /nfs/dbraw/zinc/15/72/32/170157232.db2.gz NUGLLEYOZANNPF-VIFPVBQESA-N 1 1 272.352 1.526 1 0 CDAFMO CCCCN1C(=O)CS[C@@H]1C1=CCC[N@@H+](C)C1 ZINC000045320301 175359091 /nfs/dbraw/zinc/35/90/91/175359091.db2.gz FAXDBBDSLCEOCJ-CYBMUJFWSA-N 1 1 254.399 1.950 1 0 CDAFMO CC(C)(C)[N@@H+](CCO)CCC(=O)c1nccs1 ZINC000045356067 175362240 /nfs/dbraw/zinc/36/22/40/175362240.db2.gz CLALKCULDFCGTA-UHFFFAOYSA-N 1 1 256.371 1.809 1 0 CDAFMO C[C@@H]1C[C@@]23[C@H]4CCC[N@@H+]2CCC[C@@H]3[C@H](CC4=O)[C@H]1O ZINC000085491033 560075334 /nfs/dbraw/zinc/07/53/34/560075334.db2.gz LBISDCPXNBKNSN-BEKRQIFDSA-N 1 1 263.381 1.837 1 0 biogenic,in-vitro CDAFMO CC[C@H](C)[C@H](N)C(=O)OCc1cccc(NC(N)=[NH2+])c1 ZINC000045337351 175360800 /nfs/dbraw/zinc/36/08/00/175360800.db2.gz AKQJIOMDSJWVGR-CABZTGNLSA-N 1 1 278.356 1.409 1 0 CDAFMO CCC[N@H+]1CCC[C@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095601102 185015236 /nfs/dbraw/zinc/01/52/36/185015236.db2.gz PNIHPGGKIWNFED-JTQLQIEISA-N 1 1 287.367 1.646 1 0 CDAFMO CCC[N@@H+]1CCC[C@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095601102 185015238 /nfs/dbraw/zinc/01/52/38/185015238.db2.gz PNIHPGGKIWNFED-JTQLQIEISA-N 1 1 287.367 1.646 1 0 CDAFMO CCC[N@H+]1CCC[C@H](c2nc3cncc(C(N)=O)c3[nH]2)C1 ZINC000095601102 185015240 /nfs/dbraw/zinc/01/52/40/185015240.db2.gz PNIHPGGKIWNFED-JTQLQIEISA-N 1 1 287.367 1.646 1 0 CDAFMO CCC[N@H+]1CC[C@@H](c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040424282 174258285 /nfs/dbraw/zinc/25/82/85/174258285.db2.gz WPNAYAVPVACCCR-SNVBAGLBSA-N 1 1 272.352 1.861 1 0 CDAFMO CCC[N@@H+]1CC[C@@H](c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040424282 174258286 /nfs/dbraw/zinc/25/82/86/174258286.db2.gz WPNAYAVPVACCCR-SNVBAGLBSA-N 1 1 272.352 1.861 1 0 CDAFMO CCC[N@H+]1CC[C@@H](c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040424282 174258287 /nfs/dbraw/zinc/25/82/87/174258287.db2.gz WPNAYAVPVACCCR-SNVBAGLBSA-N 1 1 272.352 1.861 1 0 CDAFMO C[N@H+]1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1 ZINC000022926489 482761467 /nfs/dbraw/zinc/76/14/67/482761467.db2.gz ISORIJBJWAUNMX-INIZCTEOSA-N 1 1 274.412 1.293 1 0 CDAFMO O=C([O-])[C@H]1C[C@H]([C@@H]2CCCC[NH2+]2)C[N@H+]2CCCC[C@@H]12 ZINC000001651294 560183341 /nfs/dbraw/zinc/18/33/41/560183341.db2.gz VFENFLGNSRQELY-XUXIUFHCSA-N 1 1 266.385 1.704 3 0 in-vitro CDAFMO C[NH2+][C@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O ZINC000095617659 571796087 /nfs/dbraw/zinc/79/60/87/571796087.db2.gz GJRAGJDIUMHOLU-RNCFNFMXSA-N 1 1 253.729 1.869 1 0 endogenous,world CDAFMO OCCOCC[N@@H+]1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000072142040 176323452 /nfs/dbraw/zinc/32/34/52/176323452.db2.gz DNLPGCUFTOUFOD-AWEZNQCLSA-N 1 1 293.342 1.848 1 0 CDAFMO OCCOCC[N@H+]1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000072142040 176323454 /nfs/dbraw/zinc/32/34/54/176323454.db2.gz DNLPGCUFTOUFOD-AWEZNQCLSA-N 1 1 293.342 1.848 1 0 CDAFMO c1cnc(N2C[C@@H]3CC[N@H+](Cc4ccncc4)C[C@H]3C2)nc1 ZINC000299842796 333187747 /nfs/dbraw/zinc/18/77/47/333187747.db2.gz ZGTUOQYKLXMVMB-HOTGVXAUSA-N 1 1 295.390 1.830 1 0 CDAFMO COc1ccc2c3c1O[C@@H]1[C@H](O)CC=C4[C@@H](C2)[N@@H+](C)CC[C@@]341 ZINC000000898731 533321950 /nfs/dbraw/zinc/32/19/50/533321950.db2.gz NNDKZTBFZTWKLA-HLNSBACISA-N 1 1 299.370 1.645 1 0 endogenous,in-man CDAFMO CC1(C)CNC(=O)c2cc(-c3cc[nH+]c(N)c3)[nH]c21 ZINC000040424656 174258449 /nfs/dbraw/zinc/25/84/49/174258449.db2.gz CJKZYKRRSWSHNM-UHFFFAOYSA-N 1 1 256.309 1.680 1 0 CDAFMO CN1CC[N@@H+](Cc2cccc3ncccc23)C[C@H]1CCO ZINC000106692024 186132481 /nfs/dbraw/zinc/13/24/81/186132481.db2.gz XMIPMHIRFKIPPG-OAHLLOKOSA-N 1 1 285.391 1.733 3 0 CDAFMO C[N@@H+]1CCN(Cc2cccc3ncccc23)C[C@H]1CCO ZINC000106692024 186132483 /nfs/dbraw/zinc/13/24/83/186132483.db2.gz XMIPMHIRFKIPPG-OAHLLOKOSA-N 1 1 285.391 1.733 3 0 CDAFMO C[N@H+]1CCN(Cc2cccc3ncccc23)C[C@H]1CCO ZINC000106692024 186132484 /nfs/dbraw/zinc/13/24/84/186132484.db2.gz XMIPMHIRFKIPPG-OAHLLOKOSA-N 1 1 285.391 1.733 3 0 CDAFMO COc1ccc(-c2c[nH+]c(N)nc2N)cc1Cl ZINC000045334362 175360714 /nfs/dbraw/zinc/36/07/14/175360714.db2.gz GCZAENMBTJUCBG-UHFFFAOYSA-N 1 1 250.689 1.970 1 0 CDAFMO O=C1[C@H]2C[N@@H+](Cc3ccoc3)C[C@@H]2CN1Cc1cccnc1 ZINC000299843893 333187732 /nfs/dbraw/zinc/18/77/32/333187732.db2.gz ZIYKRVCWFOWSOY-CVEARBPZSA-N 1 1 297.358 1.765 1 0 CDAFMO CC[N@H+]1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC ZINC000096110971 256741048 /nfs/dbraw/zinc/74/10/48/256741048.db2.gz LLIVGSHZUIVNRY-YNEHKIRRSA-N 1 1 280.347 1.161 1 0 CDAFMO CCc1c[nH+]c2n1CC[C@@](CCC[NH3+])(C(=O)[O-])C2 ZINC000169306726 188656098 /nfs/dbraw/zinc/65/60/98/188656098.db2.gz LZWVQAPNCQXHEO-CYBMUJFWSA-N 1 1 251.330 1.202 1 0 CDAFMO O=C1c2c(cccc2C(F)(F)F)[C@H]2C[NH2+]CCN12 ZINC000035270812 172092697 /nfs/dbraw/zinc/09/26/97/172092697.db2.gz MYJCTHLPBPJBRB-SECBINFHSA-N 1 1 256.227 1.806 1 0 CDAFMO Cc1[nH]c[nH+]c1Cn1cccc(-c2cccn2C)c1=O ZINC000026979005 171505017 /nfs/dbraw/zinc/50/50/17/171505017.db2.gz IJLKGJSVQQRSKS-UHFFFAOYSA-N 1 1 268.320 1.934 1 0 CDAFMO C[N@H+]1CCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1 ZINC000299843261 333187973 /nfs/dbraw/zinc/18/79/73/333187973.db2.gz PKGFRYDXLLYEED-OCCSQVGLSA-N 1 1 294.420 1.470 1 0 CDAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@@H](O)[C@@H]3O5 ZINC000001611802 560182964 /nfs/dbraw/zinc/18/29/64/560182964.db2.gz BQJCRHHNABKAKU-NVBHZXBHSA-N 1 1 285.343 1.198 3 0 in-vitro CDAFMO O=C([O-])[C@H]1C[C@@H]([C@H]2CCCC[NH2+]2)C[N@H+]2CCCC[C@@H]12 ZINC000003984025 560193053 /nfs/dbraw/zinc/19/30/53/560193053.db2.gz VFENFLGNSRQELY-RQJABVFESA-N 1 1 266.385 1.704 3 0 in-vitro CDAFMO CC(C)[N@H+]1CCN(Cc2ccoc2)C[C@@H]1CCO ZINC000020454462 171208402 /nfs/dbraw/zinc/20/84/02/171208402.db2.gz OLQQIINMHKQLRX-AWEZNQCLSA-N 1 1 252.358 1.557 3 0 CDAFMO Nc1ccccc1CNc1ccc2[nH+]c(N)nc(N)c2c1 ZINC000071771441 176262440 /nfs/dbraw/zinc/26/24/40/176262440.db2.gz BPYIUBVOGOPOHE-UHFFFAOYSA-N 1 1 280.335 1.989 1 0 CDAFMO CC(C)[C@H]([C@H](C)O)[C@H](O)C(=O)OC[C@@H]1CC[N@H+]2CCC[C@@H]12 ZINC000095919376 560054523 /nfs/dbraw/zinc/05/45/23/560054523.db2.gz SEXUOFFXWJMRBB-LXFSFDBISA-N 1 1 299.411 1.028 1 0 biogenic,in-vitro CDAFMO CO[C@@H]1C=C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@@H]1O5 ZINC000000967943 560180194 /nfs/dbraw/zinc/18/01/94/560180194.db2.gz FNAHUZTWOVOCTL-JVTPZNIGSA-N 1 1 299.370 1.852 1 0 in-vitro CDAFMO CN1CC[N@@H+](Cc2cccc3ncccc23)C[C@@H]1CCO ZINC000020776986 171271975 /nfs/dbraw/zinc/27/19/75/171271975.db2.gz XMIPMHIRFKIPPG-HNNXBMFYSA-N 1 1 285.391 1.733 3 0 CDAFMO C[N@@H+]1CCN(Cc2cccc3ncccc23)C[C@@H]1CCO ZINC000020776986 171271978 /nfs/dbraw/zinc/27/19/78/171271978.db2.gz XMIPMHIRFKIPPG-HNNXBMFYSA-N 1 1 285.391 1.733 3 0 CDAFMO C[N@H+]1CCN(Cc2cccc3ncccc23)C[C@@H]1CCO ZINC000020776986 171271979 /nfs/dbraw/zinc/27/19/79/171271979.db2.gz XMIPMHIRFKIPPG-HNNXBMFYSA-N 1 1 285.391 1.733 3 0 CDAFMO COc1ccc(-c2n[n-]c3nc[nH+]c(N)c32)cc1O ZINC000008581955 170341855 /nfs/dbraw/zinc/34/18/55/170341855.db2.gz QPZURRPXZSPBJE-UHFFFAOYSA-N 1 1 257.253 1.316 1 0 CDAFMO CC(=O)NC1=[NH+]CC[C@H](c2cn(C)c3ccccc23)N1 ZINC000045299721 175354838 /nfs/dbraw/zinc/35/48/38/175354838.db2.gz VCUFDBIRNUBVLL-CYBMUJFWSA-N 1 1 270.336 1.705 1 0 CDAFMO CNc1ncc(-c2ccncc2)nc1N1CCC[N@@H+](C)CC1 ZINC000045336853 175360922 /nfs/dbraw/zinc/36/09/22/175360922.db2.gz SROAKNMXBSZKON-UHFFFAOYSA-N 1 1 298.394 1.722 1 0 CDAFMO C[C@@H]1C[C@]23C4=CCC[N@@H+]2CCC[C@@H]3[C@H](O)C[C@@H]4[C@@H]1O ZINC000095909319 560059820 /nfs/dbraw/zinc/05/98/20/560059820.db2.gz PXIJNOBGBVEBHU-KQXJLNRXSA-N 1 1 263.381 1.549 1 0 biogenic,in-vitro CDAFMO CC1CCN(C(=O)[C@@H](N)Cc2cccc(C(N)=[NH2+])c2)CC1 ZINC000007260653 170273904 /nfs/dbraw/zinc/27/39/04/170273904.db2.gz QSZYNZWMQLIZPV-AWEZNQCLSA-N 1 1 288.395 1.099 1 0 CDAFMO C[N@H+]1C[C@@H]2CCC[C@@]3(C1)C(=O)NC1(CCCCC1)N=C23 ZINC000005557930 290281080 /nfs/dbraw/zinc/28/10/80/290281080.db2.gz AYPMERHGGUTLLS-WFASDCNBSA-N 1 1 275.396 1.950 1 0 CDAFMO CC1=N[C@]2(CC[C@@H]3C[N@H+](CC(C)C)C[C@H]32)C(=O)N1C ZINC000299842934 333187703 /nfs/dbraw/zinc/18/77/03/333187703.db2.gz KMHJMKSXALUHQX-NFAWXSAZSA-N 1 1 263.385 1.613 1 0 CDAFMO C[N@H+]1CC=C2C=C[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909149 185128456 /nfs/dbraw/zinc/12/84/56/185128456.db2.gz DCTYLUGSQGFRNN-DAXOMENPSA-N 1 1 297.310 1.848 1 0 CDAFMO COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@H+]1CC1CC1 ZINC000008679975 170345281 /nfs/dbraw/zinc/34/52/81/170345281.db2.gz QBFXJTYPVLKIPY-XQHKEYJVSA-N 1 1 253.342 1.173 1 0 CDAFMO O=C1[C@H]2C[N@@H+](Cc3ccoc3)C[C@@H]2CN1Cc1ccncc1 ZINC000299842387 333187863 /nfs/dbraw/zinc/18/78/63/333187863.db2.gz ONZIIYACBFUICJ-CVEARBPZSA-N 1 1 297.358 1.765 1 0 CDAFMO