smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(OC)[C@@]1(CCc2ccccc2)NC(=O)[N-]C1=O ZINC000001690531 347960810 /nfs/dbraw/zinc/96/08/10/347960810.db2.gz YIZCBUNMCOAVPD-AWEZNQCLSA-N -1 3 278.308 0.816 40 0 CCABHM CC(C)c1cc(=O)[n-]c(N2CCN(C=O)CC2)n1 ZINC000008018489 348009363 /nfs/dbraw/zinc/00/93/63/348009363.db2.gz DHUDPEBAXDIMOU-UHFFFAOYSA-N -1 3 250.302 0.172 40 0 CCABHM COC[C@@H](C)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937521 348074225 /nfs/dbraw/zinc/07/42/25/348074225.db2.gz FGNKWSLUIQMPGN-SSDOTTSWSA-N -1 3 253.302 0.080 40 0 CCABHM CC(C)(C)c1cc(=O)[n-]c(N2CCN(CCO)CC2)n1 ZINC000022225434 348081514 /nfs/dbraw/zinc/08/15/14/348081514.db2.gz FNRBQRDSPVWKOH-UHFFFAOYSA-N -1 3 280.372 0.182 40 0 CCABHM CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)P(=O)([O-])[O-] ZINC000031961047 348129723 /nfs/dbraw/zinc/12/97/23/348129723.db2.gz HUHDULZLKAWOOG-VXNVDRBHSA-N -1 3 250.235 0.014 40 0 CCABHM O=c1cc(CC[C@@H]2CN(Cc3cc[nH]n3)CCO2)nc[n-]1 ZINC000257313260 190031615 /nfs/dbraw/zinc/03/16/15/190031615.db2.gz UROOBSKEQKVLBK-CYBMUJFWSA-N -1 3 289.339 0.739 40 0 CCABHM O=S(=O)([N-][C@@H]1CCC[C@@H](O)[C@@H]1O)c1ccccc1F ZINC000257318815 190033169 /nfs/dbraw/zinc/03/31/69/190033169.db2.gz VPMVXMCWFYDELO-CKYFFXLPSA-N -1 3 289.328 0.378 40 0 CCABHM Nc1ccc2c(c1)C1(NC(=O)[N-]C1=O)c1cc(N)ccc1-2 ZINC000001674730 388754409 /nfs/dbraw/zinc/75/44/09/388754409.db2.gz JLWZBDIIPJEVSN-UHFFFAOYSA-N -1 3 280.287 0.914 40 0 CCABHM O=C(CN1CC(=O)[N-]C1=O)Nc1nc2c(s1)CCCC2 ZINC000019015066 388792327 /nfs/dbraw/zinc/79/23/27/388792327.db2.gz CMQQAIRZUAEVDY-UHFFFAOYSA-N -1 3 294.336 0.512 40 0 CCABHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N(C)c1ccccc1 ZINC000059488897 388935042 /nfs/dbraw/zinc/93/50/42/388935042.db2.gz GUOWSYWWOYZTCT-UHFFFAOYSA-N -1 3 295.320 0.197 40 0 CCABHM CC(C)C[C@H](C(=O)[O-])N1CCCN(S(C)(=O)=O)CC1 ZINC000578778017 390902225 /nfs/dbraw/zinc/90/22/25/390902225.db2.gz DKXUHAKLESONHY-LLVKDONJSA-N -1 3 292.401 0.453 40 0 CCABHM CCOCC(=O)N1CCOC[C@@H]1c1cc(=O)[n-]c(C)n1 ZINC000257218102 286022779 /nfs/dbraw/zinc/02/27/79/286022779.db2.gz DBXCTUNMAVIQNU-LLVKDONJSA-N -1 3 281.312 0.427 40 0 CCABHM Cc1cc(=O)[n-]c(C2CCN(C(=O)c3cnccn3)CC2)n1 ZINC000072363960 176378633 /nfs/dbraw/zinc/37/86/33/176378633.db2.gz DSXPHVJEKZPHCH-UHFFFAOYSA-N -1 3 299.334 0.888 40 0 CCABHM Cc1nc([C@H]2COCCN2C(=O)c2ccon2)cc(=O)[n-]1 ZINC000257283456 302612692 /nfs/dbraw/zinc/61/26/92/302612692.db2.gz OYKINXBVCJTKGU-LLVKDONJSA-N -1 3 290.279 0.692 40 0 CCABHM Cc1nc([C@@H]2CCCCN2S(C)(=O)=O)cc(=O)[n-]1 ZINC000072381686 302627075 /nfs/dbraw/zinc/62/70/75/302627075.db2.gz NWRUVTHSZNMGTA-JTQLQIEISA-N -1 3 271.342 0.565 40 0 CCABHM O=C(Cn1cnnn1)Nc1cc(Cl)ccc1[O-] ZINC000028226159 348105560 /nfs/dbraw/zinc/10/55/60/348105560.db2.gz GDUWKPWGFRTZAP-UHFFFAOYSA-N -1 3 253.649 0.671 40 0 CCABHM CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)P(=O)([O-])[O-] ZINC000031961041 348129285 /nfs/dbraw/zinc/12/92/85/348129285.db2.gz HUHDULZLKAWOOG-IONNQARKSA-N -1 3 250.235 0.014 40 0 CCABHM O=C(OCc1ccccc1)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000084796631 349328171 /nfs/dbraw/zinc/32/81/71/349328171.db2.gz SOYOOVPEOFHGHZ-CQSZACIVSA-N -1 3 289.291 0.607 40 0 CCABHM Cc1nc([C@H]2CN(Cc3cnn(C)c3)CCO2)cc(=O)[n-]1 ZINC000257308151 190030905 /nfs/dbraw/zinc/03/09/05/190030905.db2.gz TVPYLAFSQWZTBQ-CYBMUJFWSA-N -1 3 289.339 0.798 40 0 CCABHM COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[n-]n2)n1 ZINC000009556751 170381392 /nfs/dbraw/zinc/38/13/92/170381392.db2.gz SMZUHIBYXOKKKH-UHFFFAOYSA-N -1 3 292.299 0.966 40 0 CCABHM CN1CCc2nc(NC[C@@H]3CCCO3)[n-]c(=O)c2C1 ZINC000072415036 176399163 /nfs/dbraw/zinc/39/91/63/176399163.db2.gz GWOZBHPMXCUDQM-VIFPVBQESA-N -1 3 264.329 0.349 40 0 CCABHM CCCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCCCC2)c1=O ZINC000222652349 544822440 /nfs/dbraw/zinc/82/24/40/544822440.db2.gz CZSQFUCHKPYUKY-UHFFFAOYSA-N -1 3 295.339 0.631 40 0 CCABHM Cc1nc(CCC(=O)[O-])cc([C@H]2CCCN2C(=O)CN)n1 ZINC000257214955 302585155 /nfs/dbraw/zinc/58/51/55/302585155.db2.gz COCAAZXGFRNEOR-GFCCVEGCSA-N -1 3 292.339 0.424 40 0 CCABHM CC[C@@H](C(=O)[O-])N1CCN(CC(=O)N2CCCC2)CC1 ZINC000191426416 351756862 /nfs/dbraw/zinc/75/68/62/351756862.db2.gz KOFAJUJVGOXUFL-LBPRGKRZSA-N -1 3 283.372 0.090 40 0 CCABHM O=C(C=c1c(=O)[n-]c2ncnn21)Nc1ccc(Cl)cc1 ZINC000009287440 170370104 /nfs/dbraw/zinc/37/01/04/170370104.db2.gz IIOODXRWOOHEFX-WEVVVXLNSA-N -1 3 289.682 0.621 40 0 CCABHM CCC(=O)N1CCC[C@@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000072361309 176377574 /nfs/dbraw/zinc/37/75/74/176377574.db2.gz MENZOKBQFURLBA-MRVPVSSYSA-N -1 3 250.302 0.468 40 0 CCABHM Cc1cc([O-])c(I)c(=O)[nH]1 ZINC000225733114 301369926 /nfs/dbraw/zinc/36/99/26/301369926.db2.gz RKJLDTGXUKKIJS-UHFFFAOYSA-N -1 3 251.023 0.994 40 0 CCABHM CCCN1CCC(n2nccc(C(=O)[O-])c2=O)CC1 ZINC000095097645 349589782 /nfs/dbraw/zinc/58/97/82/349589782.db2.gz KLCKCKDEXUPEQR-UHFFFAOYSA-N -1 3 265.313 0.988 40 0 CCABHM N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000002556529 347969101 /nfs/dbraw/zinc/96/91/01/347969101.db2.gz JBOHJUDJUVTRCF-JTQLQIEISA-N -1 3 268.338 0.448 40 0 CCABHM Cc1ccc2nc(=O)c(C(=O)NC3CC3)c([O-])n2c1 ZINC000226821626 352034936 /nfs/dbraw/zinc/03/49/36/352034936.db2.gz SEDFUBQEFOBDJS-UHFFFAOYSA-N -1 3 259.265 0.601 40 0 CCABHM Cc1ccc2nc([O-])c(C(=O)NC3CC3)c(=O)n2c1 ZINC000226821626 352034937 /nfs/dbraw/zinc/03/49/37/352034937.db2.gz SEDFUBQEFOBDJS-UHFFFAOYSA-N -1 3 259.265 0.601 40 0 CCABHM Cc1nc([C@H]2CN(Cc3cncn3C)CCO2)cc(=O)[n-]1 ZINC000257265575 190023008 /nfs/dbraw/zinc/02/30/08/190023008.db2.gz LZGARWHVGZWOIK-CYBMUJFWSA-N -1 3 289.339 0.798 40 0 CCABHM O=C1c2ccccc2[C@]2([O-])OC(=O)[C@@H]3CCCCN3N12 ZINC000005015073 388761083 /nfs/dbraw/zinc/76/10/83/388761083.db2.gz SFECTOIPTKMXGH-FZMZJTMJSA-N -1 3 274.276 0.571 40 0 CCABHM CCO[P@@](=O)([N-]C(=S)N1CC1)NC(=S)N1CC1 ZINC000006403971 286187007 /nfs/dbraw/zinc/18/70/07/286187007.db2.gz YKYLIVMHIZPRCF-UHFFFAOYSA-N -1 3 294.342 0.511 40 0 CCABHM CCO[P@](=O)([N-]C(=S)N1CC1)NC(=S)N1CC1 ZINC000006403971 286187009 /nfs/dbraw/zinc/18/70/09/286187009.db2.gz YKYLIVMHIZPRCF-UHFFFAOYSA-N -1 3 294.342 0.511 40 0 CCABHM CC(C)COC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000040166664 174198219 /nfs/dbraw/zinc/19/82/19/174198219.db2.gz YTGQVJHTPHRMJK-MRVPVSSYSA-N -1 3 251.373 0.721 40 0 CCABHM Cc1cc(=O)[n-]c([C@@H]2CCCN(CC(N)=O)C2)n1 ZINC000072361137 176376778 /nfs/dbraw/zinc/37/67/78/176376778.db2.gz HGAHXSHDRIJHJI-SECBINFHSA-N -1 3 250.302 0.155 40 0 CCABHM NCC(=O)N1CCC[C@@H]1c1nccnc1[N-]c1ncccn1 ZINC000072367524 176381704 /nfs/dbraw/zinc/38/17/04/176381704.db2.gz PWXILCCYNLXMSR-SNVBAGLBSA-N -1 3 299.338 0.632 40 0 CCABHM CC(=O)C(SC1=NN1c1cc(C)nc(N)n1)=C(C)[O-] ZINC000100021568 185701336 /nfs/dbraw/zinc/70/13/36/185701336.db2.gz RNMKIDDVSKZHGX-UHFFFAOYSA-N -1 3 279.325 0.738 40 0 CCABHM CCO[P@@](=O)([N-]C(=S)N1CC1)NC=S ZINC000001707663 347960575 /nfs/dbraw/zinc/96/05/75/347960575.db2.gz KFEWGIGEWVRFCK-GFCCVEGCSA-N -1 3 253.289 0.868 40 0 CCABHM N[C@@H](CCSCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000002045609 347964857 /nfs/dbraw/zinc/96/48/57/347964857.db2.gz AZESVJRWYRJDAN-NSHDSACASA-N -1 3 282.365 0.838 40 0 CCABHM CCOC(=O)[C@H]1CS[C@H](c2c(CO)cnc(C)c2[O-])N1 ZINC000013214962 348025781 /nfs/dbraw/zinc/02/57/81/348025781.db2.gz LHRDSMYOJHQUCW-BXKDBHETSA-N -1 3 298.364 0.855 40 0 CCABHM CCc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761239 351962346 /nfs/dbraw/zinc/96/23/46/351962346.db2.gz SARVWZWFGFAWES-NSHDSACASA-N -1 3 275.312 0.548 40 0 CCABHM c1cnc([N-]c2cncc([C@@H]3CNCCO3)n2)nc1 ZINC000257218874 190013812 /nfs/dbraw/zinc/01/38/12/190013812.db2.gz DERIOGHDMVZBIG-JTQLQIEISA-N -1 3 258.285 0.671 40 0 CCABHM O=c1[n-]c(=O)n([C@@H]2CCOC2)cc1Br ZINC000004995190 388761320 /nfs/dbraw/zinc/76/13/20/388761320.db2.gz DOMUCMNWSIUBDN-RXMQYKEDSA-N -1 3 261.075 0.261 40 0 CCABHM COc1ccc2c(c1OC)[C@@H]1CN(C)C[C@]1(C(=O)[O-])NC2 ZINC000242543541 389201952 /nfs/dbraw/zinc/20/19/52/389201952.db2.gz KEULVJXPNSHRRC-BONVTDFDSA-N -1 3 292.335 0.659 40 0 CCABHM COC(=O)c1ccc([N-]S(C)(=O)=O)cc1OC ZINC000006667038 170224228 /nfs/dbraw/zinc/22/42/28/170224228.db2.gz UGQNIPSTEHXMQA-UHFFFAOYSA-N -1 3 259.283 0.853 40 0 CCABHM CC(C)COC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000040166665 174198512 /nfs/dbraw/zinc/19/85/12/174198512.db2.gz YTGQVJHTPHRMJK-QMMMGPOBSA-N -1 3 251.373 0.721 40 0 CCABHM Cc1nc(C2CCN(C(=O)CN(C)C)CC2)cc(=O)[n-]1 ZINC000072364367 176379557 /nfs/dbraw/zinc/37/95/57/176379557.db2.gz IAZYNEAJFNBHGA-UHFFFAOYSA-N -1 3 278.356 0.758 40 0 CCABHM CN1CCC[C@](C)(c2[n-]ncc2S(C)(=O)=O)C1 ZINC000072388695 176393111 /nfs/dbraw/zinc/39/31/11/176393111.db2.gz LVMJHBNTHJLFEV-NSHDSACASA-N -1 3 257.359 0.797 40 0 CCABHM CN1CCC[C@](C)(c2n[n-]cc2S(C)(=O)=O)C1 ZINC000072388695 176393112 /nfs/dbraw/zinc/39/31/12/176393112.db2.gz LVMJHBNTHJLFEV-NSHDSACASA-N -1 3 257.359 0.797 40 0 CCABHM CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000001605260 347957776 /nfs/dbraw/zinc/95/77/76/347957776.db2.gz ZYTPOUNUXRBYGW-HTQZYQBOSA-N -1 3 280.415 0.389 40 0 endogenous,in-man CCABHM c1ccc(N2CCN(CCc3nnn[n-]3)CC2)cc1 ZINC000005421643 348001058 /nfs/dbraw/zinc/00/10/58/348001058.db2.gz XTTHMUYLNLEJRS-UHFFFAOYSA-N -1 3 258.329 0.564 40 0 in-man CCABHM c1ccc(N2CCN(CCc3nn[n-]n3)CC2)cc1 ZINC000005421643 348001061 /nfs/dbraw/zinc/00/10/61/348001061.db2.gz XTTHMUYLNLEJRS-UHFFFAOYSA-N -1 3 258.329 0.564 40 0 in-man CCABHM Cc1cccn2c([O-])c(C(=O)NC(C)C)c(=O)nc12 ZINC000164568230 350781037 /nfs/dbraw/zinc/78/10/37/350781037.db2.gz NEFXDLSJRQSTIW-UHFFFAOYSA-N -1 3 261.281 0.847 40 0 CCABHM Cc1cccn2c(=O)c(C(=O)NC(C)C)c([O-])nc12 ZINC000164568230 350781038 /nfs/dbraw/zinc/78/10/38/350781038.db2.gz NEFXDLSJRQSTIW-UHFFFAOYSA-N -1 3 261.281 0.847 40 0 CCABHM CN(Cc1nc(N)cc(=O)[n-]1)S(=O)(=O)c1ccccc1 ZINC000049468818 388920872 /nfs/dbraw/zinc/92/08/72/388920872.db2.gz LPSKXQBQSMXBQN-UHFFFAOYSA-N -1 3 294.336 0.173 40 0 CCABHM O=C([O-])CC1C(=O)NC(=O)c2ccc(Br)n21 ZINC000575410850 390838521 /nfs/dbraw/zinc/83/85/21/390838521.db2.gz NLGSDZOZTUFVIJ-RXMQYKEDSA-N -1 3 287.069 0.536 40 0 CCABHM Cc1n[nH]cc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000006412589 170199345 /nfs/dbraw/zinc/19/93/45/170199345.db2.gz VFEPIDIOIQLIGC-KATARQTJSA-N -1 3 265.269 0.535 40 0 CCABHM CCc1ccc(S(=O)(=O)[N-]c2n[nH]cc2C(N)=O)cc1 ZINC000006415799 170199456 /nfs/dbraw/zinc/19/94/56/170199456.db2.gz VOIDGVXYDIKMIX-UHFFFAOYSA-N -1 3 294.336 0.872 40 0 CCABHM CN1CCN([C@H](CC(=O)Nc2cccnc2)C(=O)[O-])CC1 ZINC000022593039 171393080 /nfs/dbraw/zinc/39/30/80/171393080.db2.gz DTVOBTRFVFTMMJ-GFCCVEGCSA-N -1 3 292.339 0.111 40 0 CCABHM O=c1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 ZINC000005642778 280388281 /nfs/dbraw/zinc/38/82/81/280388281.db2.gz OILOXGIUGAENRX-MRVPVSSYSA-N -1 3 280.305 0.049 40 0 CCABHM N[C@@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[n-]2)C1 ZINC000096516716 349620233 /nfs/dbraw/zinc/62/02/33/349620233.db2.gz FFZTVNNKYNIVSB-ZCFIWIBFSA-N -1 3 262.235 0.716 40 0 CCABHM O=Cc1ccc(OC(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000016754230 348050890 /nfs/dbraw/zinc/05/08/90/348050890.db2.gz NRYKKQPQUZFQKG-SECBINFHSA-N -1 3 262.221 0.003 40 0 CCABHM CCC[N-]S(=O)(=O)c1cnc(NC(C)=O)s1 ZINC000223810033 351991231 /nfs/dbraw/zinc/99/12/31/351991231.db2.gz JGWXSKQGKIQFDG-UHFFFAOYSA-N -1 3 263.344 0.790 40 0 CCABHM O=C1[N-]C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000226860417 352034581 /nfs/dbraw/zinc/03/45/81/352034581.db2.gz ROOAYGDBNUJRJF-UHFFFAOYSA-N -1 3 280.305 0.355 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(c2cnccn2)C1 ZINC000257223016 190014587 /nfs/dbraw/zinc/01/45/87/190014587.db2.gz DVNIHSXWTKCTII-VIFPVBQESA-N -1 3 293.352 0.597 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(c2cnccn2)C1 ZINC000257223016 190014588 /nfs/dbraw/zinc/01/45/88/190014588.db2.gz DVNIHSXWTKCTII-VIFPVBQESA-N -1 3 293.352 0.597 40 0 CCABHM Cn1ncc2c1[nH]c(=O)cc2CN1CCC(C(=O)[O-])CC1 ZINC000012395211 388781919 /nfs/dbraw/zinc/78/19/19/388781919.db2.gz FBKWGAMOYAGUBT-UHFFFAOYSA-N -1 3 290.323 0.558 40 0 CCABHM COc1cccc(CNCCOCCO)c1OCC(=O)[O-] ZINC000062716949 388938726 /nfs/dbraw/zinc/93/87/26/388938726.db2.gz LCLXZGPJMJSOGI-UHFFFAOYSA-N -1 3 299.323 0.257 40 0 CCABHM O=C([O-])COc1ccccc1CNCCOCCO ZINC000062716850 388938934 /nfs/dbraw/zinc/93/89/34/388938934.db2.gz NJSBSOWABCEPGA-UHFFFAOYSA-N -1 3 269.297 0.249 40 0 CCABHM CCS(=O)(=O)N1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000205672869 397431229 /nfs/dbraw/zinc/43/12/29/397431229.db2.gz KGIQDMHBKUGVAR-VIFPVBQESA-N -1 3 271.342 0.217 40 0 CCABHM COc1ccc([C@@]2(C)NN=C3[N-]C(=O)C(C)=NN32)cc1 ZINC000008535851 286366050 /nfs/dbraw/zinc/36/60/50/286366050.db2.gz ASFVVCUZUMTHGD-ZDUSSCGKSA-N -1 3 273.296 0.550 40 0 CCABHM CCOC(=O)C1=CC[C@@H](n2cc(F)c(=O)[n-]c2=O)O1 ZINC000005022881 170056931 /nfs/dbraw/zinc/05/69/31/170056931.db2.gz ZDAQKASXJWDEJK-QMMMGPOBSA-N -1 3 270.216 0.042 40 0 CCABHM COc1cccc(NC(=O)C([O-])=C2C=CCS2(=O)=O)c1 ZINC000005812434 170142561 /nfs/dbraw/zinc/14/25/61/170142561.db2.gz MESIDFREBTYVKL-LLVKDONJSA-N -1 3 295.316 0.556 40 0 CCABHM Cc1nc([C@@H]2CCCCN2CC(N)=O)cc(=O)[n-]1 ZINC000072361151 176377842 /nfs/dbraw/zinc/37/78/42/176377842.db2.gz BHPOCIPPZQJMRD-JTQLQIEISA-N -1 3 250.302 0.091 40 0 CCABHM Cc1nc([C@H]2CCN(c3ncccn3)C2)cc(=O)[n-]1 ZINC000072385413 176390081 /nfs/dbraw/zinc/39/00/81/176390081.db2.gz HJPGQXPRDLYZDX-JTQLQIEISA-N -1 3 257.297 0.862 40 0 CCABHM CC(=O)NCc1cc([C@@H]2CCCN2CC(=O)[O-])ccn1 ZINC000257298153 278124014 /nfs/dbraw/zinc/12/40/14/278124014.db2.gz RKKMSHIBJCTAKU-ZDUSSCGKSA-N -1 3 277.324 0.939 40 0 CCABHM Cc1cc(=O)oc2cc(NC(=O)C[C@@H](N)C(=O)[O-])ccc12 ZINC000000057177 301068702 /nfs/dbraw/zinc/06/87/02/301068702.db2.gz ARZPQBJTLVVDNP-SNVBAGLBSA-N -1 3 290.275 0.842 40 0 CCABHM COC(=O)Cc1[n-]c(C(=O)OC)c(C)c1C(=O)OC ZINC000001593119 347957682 /nfs/dbraw/zinc/95/76/82/347957682.db2.gz ODHGGKQAYWXSDW-UHFFFAOYSA-N -1 3 269.253 0.612 40 0 CCABHM CSCC[C@H](NCc1cnc(N)nc1)C(=O)[O-] ZINC000062717424 348669443 /nfs/dbraw/zinc/66/94/43/348669443.db2.gz RNDYWJKWVRWXRQ-QMMMGPOBSA-N -1 3 256.331 0.355 40 0 CCABHM CC(C)Cc1c(N)nc(NCCC[C@H]([NH3+])C(=O)[O-])[n-]c1=O ZINC000005423802 170097862 /nfs/dbraw/zinc/09/78/62/170097862.db2.gz BVEJPIWWMOWUNG-VIFPVBQESA-N -1 3 297.359 0.155 40 0 CCABHM NC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000008058052 170316764 /nfs/dbraw/zinc/31/67/64/170316764.db2.gz IGVQJHWVFOQBHE-UHFFFAOYSA-N -1 3 283.136 0.757 40 0 CCABHM COc1ccc(Br)cc1S(=O)(=O)[N-]N ZINC000035431089 172199809 /nfs/dbraw/zinc/19/98/09/172199809.db2.gz HLIMZGRIEYXXCH-UHFFFAOYSA-N -1 3 281.131 0.610 40 0 CCABHM Cc1nc(-c2cnc(N3CCOCC3)nc2C)cc(=O)[n-]1 ZINC000022607761 544418669 /nfs/dbraw/zinc/41/86/69/544418669.db2.gz KUJMMRPHOBUKBP-UHFFFAOYSA-N -1 3 287.323 0.680 40 0 CCABHM O=C([O-])COc1ccccc1CNCCN1CCOCC1 ZINC000062718520 327915299 /nfs/dbraw/zinc/91/52/99/327915299.db2.gz QXHCKVBWCUGFKB-UHFFFAOYSA-N -1 3 294.351 0.572 40 0 CCABHM CC(C)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000000967939 347952085 /nfs/dbraw/zinc/95/20/85/347952085.db2.gz HHRNQOGXBRYCHF-LBPRGKRZSA-N -1 3 288.369 0.795 40 0 in-man CCABHM CCOC(=O)[C@@H]1CS[C@@H](c2c(CO)cnc(C)c2[O-])N1 ZINC000013214945 348025466 /nfs/dbraw/zinc/02/54/66/348025466.db2.gz LHRDSMYOJHQUCW-CABZTGNLSA-N -1 3 298.364 0.855 40 0 CCABHM CCOC(=O)[C@H]1CS[C@@H](c2c(CO)cnc(C)c2[O-])N1 ZINC000013214967 348025773 /nfs/dbraw/zinc/02/57/73/348025773.db2.gz LHRDSMYOJHQUCW-SKDRFNHKSA-N -1 3 298.364 0.855 40 0 CCABHM CCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000068869669 348824302 /nfs/dbraw/zinc/82/43/02/348824302.db2.gz CHPWZFYIANLDCS-UHFFFAOYSA-N -1 3 268.294 0.259 40 0 CCABHM Cc1nc([C@H]2CN(c3ncccn3)CCO2)cc(=O)[n-]1 ZINC000257311738 352553024 /nfs/dbraw/zinc/55/30/24/352553024.db2.gz UKUMEWHZPIZWDH-LLVKDONJSA-N -1 3 273.296 0.859 40 0 CCABHM CCc1n[n-]c(S(=O)(=O)CC(=O)N(CC)CC)n1 ZINC000331288357 354520189 /nfs/dbraw/zinc/52/01/89/354520189.db2.gz OIPXCPUEQNBMKN-UHFFFAOYSA-N -1 3 274.346 0.009 40 0 CCABHM CCc1nnc(S(=O)(=O)CC(=O)N(CC)CC)[n-]1 ZINC000331288357 354520196 /nfs/dbraw/zinc/52/01/96/354520196.db2.gz OIPXCPUEQNBMKN-UHFFFAOYSA-N -1 3 274.346 0.009 40 0 CCABHM Cc1cc(C(=O)N2CC[C@H](c3cc[nH]n3)C2)[n-]c(=O)n1 ZINC000257284542 190026031 /nfs/dbraw/zinc/02/60/31/190026031.db2.gz PDBZHVTUSWQQIJ-VIFPVBQESA-N -1 3 273.296 0.843 40 0 CCABHM CN(C)[C@@](C(=O)[O-])(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072210156 388959474 /nfs/dbraw/zinc/95/94/74/388959474.db2.gz CMDOSJWACNQRCU-JSGCOSHPSA-N -1 3 297.376 0.963 40 0 CCABHM COCCNC(=O)C[C@H](NCc1ccccc1)C(=O)[O-] ZINC000408729349 389376142 /nfs/dbraw/zinc/37/61/42/389376142.db2.gz DQTRXBZBRMNTMX-LBPRGKRZSA-N -1 3 280.324 0.382 40 0 CCABHM CC(C)=C1N=C2[N-]C(=O)C[C@H](C(=O)Nc3ccccc3)N2N1 ZINC000010152835 170398904 /nfs/dbraw/zinc/39/89/04/170398904.db2.gz RTMIWPMOBHYCDF-LLVKDONJSA-N -1 3 299.334 0.941 40 0 CCABHM CC[C@H](C)OC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000040166693 174198422 /nfs/dbraw/zinc/19/84/22/174198422.db2.gz GWCNNTWOFQVTGP-YUMQZZPRSA-N -1 3 251.373 0.863 40 0 CCABHM Nc1nc[n-]c2nc(I)nc1-2 ZINC000004823831 295375252 /nfs/dbraw/zinc/37/52/52/295375252.db2.gz XUMSFQKCBNKNCE-UHFFFAOYSA-N -1 3 261.026 0.540 40 0 CCABHM Nc1[n-]cnc2nc(I)nc1-2 ZINC000004823831 295375254 /nfs/dbraw/zinc/37/52/54/295375254.db2.gz XUMSFQKCBNKNCE-UHFFFAOYSA-N -1 3 261.026 0.540 40 0 CCABHM Nc1ncnc2nc(I)[n-]c21 ZINC000004823831 295375255 /nfs/dbraw/zinc/37/52/55/295375255.db2.gz XUMSFQKCBNKNCE-UHFFFAOYSA-N -1 3 261.026 0.540 40 0 CCABHM COC([O-])=NC(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O ZINC000001624882 347958594 /nfs/dbraw/zinc/95/85/94/347958594.db2.gz BRALFRIOPYDWHB-UHFFFAOYSA-N -1 3 295.295 0.538 40 0 CCABHM COC(=O)[N-]C(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O ZINC000001624882 347958596 /nfs/dbraw/zinc/95/85/96/347958596.db2.gz BRALFRIOPYDWHB-UHFFFAOYSA-N -1 3 295.295 0.538 40 0 CCABHM Cc1cc(N2CCC[C@H](c3cc(=O)[n-]c(N)n3)C2)ncn1 ZINC000072366679 348921907 /nfs/dbraw/zinc/92/19/07/348921907.db2.gz KTTNICSJVRULQF-JTQLQIEISA-N -1 3 286.339 0.835 40 0 CCABHM COc1ncc(CN[C@H](CCSC)C(=O)[O-])cn1 ZINC000218770954 351962090 /nfs/dbraw/zinc/96/20/90/351962090.db2.gz WGZHEKGSZDNDPC-SECBINFHSA-N -1 3 271.342 0.781 40 0 CCABHM CC(C)Nc1ncc(CN[C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000225694127 352011231 /nfs/dbraw/zinc/01/12/31/352011231.db2.gz DNHDQYHOPYBCIV-SCZZXKLOSA-N -1 3 268.317 0.221 40 0 CCABHM COCCCNC(=O)c1c(=O)nc2ccc(C)cn2c1[O-] ZINC000226821671 352035135 /nfs/dbraw/zinc/03/51/35/352035135.db2.gz CXSVVWHQMQAXJV-UHFFFAOYSA-N -1 3 291.307 0.475 40 0 CCABHM COCCCNC(=O)c1c([O-])nc2ccc(C)cn2c1=O ZINC000226821671 352035137 /nfs/dbraw/zinc/03/51/37/352035137.db2.gz CXSVVWHQMQAXJV-UHFFFAOYSA-N -1 3 291.307 0.475 40 0 CCABHM Cc1nc([C@H]2CN(Cc3cc[nH]n3)CCO2)cc(=O)[n-]1 ZINC000257321374 190033204 /nfs/dbraw/zinc/03/32/04/190033204.db2.gz WBKFGBHVJYCFHZ-GFCCVEGCSA-N -1 3 275.312 0.787 40 0 CCABHM CC(C)Cn1c2c([nH]c1=S)n(C)c(=O)[n-]c2=O ZINC000100504294 389071683 /nfs/dbraw/zinc/07/16/83/389071683.db2.gz CEQPWQUIQUZRKV-UHFFFAOYSA-N -1 3 254.315 0.368 40 0 CCABHM CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000005274044 170081574 /nfs/dbraw/zinc/08/15/74/170081574.db2.gz AUEJLPRZGVVDNU-OLZOCXBDSA-N -1 3 294.351 0.878 40 0 endogenous,in-man CCABHM CCOCCCNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937490 170933933 /nfs/dbraw/zinc/93/39/33/170933933.db2.gz FPKIXMIAENMFLS-UHFFFAOYSA-N -1 3 267.329 0.472 40 0 CCABHM O=C([O-])CCCN[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000020528544 171240072 /nfs/dbraw/zinc/24/00/72/171240072.db2.gz QPIUDLYFSDPRBN-LLVKDONJSA-N -1 3 276.292 0.773 40 0 CCABHM Cc1nc([C@H]2COCCN2Cc2cnccn2)cc(=O)[n-]1 ZINC000257262657 302612706 /nfs/dbraw/zinc/61/27/06/302612706.db2.gz LMHDCMMVUKQGHQ-CYBMUJFWSA-N -1 3 287.323 0.854 40 0 CCABHM CCCn1[n-]cc/c1=N\C(=O)CN1CCC[C@H]1CO ZINC000102730509 349683183 /nfs/dbraw/zinc/68/31/83/349683183.db2.gz UWDKEEMJDQEPMM-NUFCYMDASA-N -1 3 266.345 0.110 40 0 CCABHM C[C@@H](NC(=O)c1ccco1)C(=O)[N-]C1=NCCS1 ZINC000016807974 348051294 /nfs/dbraw/zinc/05/12/94/348051294.db2.gz QVXHWQLUANFUTM-SSDOTTSWSA-N -1 3 267.310 0.617 40 0 CCABHM O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3[O-])[C@@H]2C1 ZINC000217415202 304796523 /nfs/dbraw/zinc/79/65/23/304796523.db2.gz GVLKYQXLIOABSH-VXNVDRBHSA-N -1 3 284.362 0.252 40 0 CCABHM CCS(=O)(=O)N1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000205672888 397431213 /nfs/dbraw/zinc/43/12/13/397431213.db2.gz KGIQDMHBKUGVAR-SECBINFHSA-N -1 3 271.342 0.217 40 0 CCABHM Cc1nc([C@H]2CCCCN2CC(N)=O)cc(=O)[n-]1 ZINC000072361152 176377740 /nfs/dbraw/zinc/37/77/40/176377740.db2.gz BHPOCIPPZQJMRD-SNVBAGLBSA-N -1 3 250.302 0.091 40 0 CCABHM CCOCCCNc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000072391141 176394132 /nfs/dbraw/zinc/39/41/32/176394132.db2.gz GMNZDNUFXOKTML-JTQLQIEISA-N -1 3 294.355 0.554 40 0 CCABHM COc1ccc2c(c1OC)[C@H]1CN(C)C[C@@]1(C(=O)[O-])NC2 ZINC000217674433 295277999 /nfs/dbraw/zinc/27/79/99/295277999.db2.gz KEULVJXPNSHRRC-MEBBXXQBSA-N -1 3 292.335 0.659 40 0 CCABHM COC(=O)NC1(NC(=O)OC)[N-]c2ccccc2C(=O)N1 ZINC000005549906 567859463 /nfs/dbraw/zinc/85/94/63/567859463.db2.gz LNTDJAMHPDSXLY-UHFFFAOYSA-N -1 3 294.267 0.165 40 0 CCABHM COc1ccc([C@]2(C(OC)OC)NC(=O)[N-]C2=O)cc1 ZINC000002044116 347964896 /nfs/dbraw/zinc/96/48/96/347964896.db2.gz SAVVEBXYOJLCSV-ZDUSSCGKSA-N -1 3 280.280 0.349 40 0 CCABHM Cc1nc(C)c(CC(=O)NCc2ccccn2)c(=O)[n-]1 ZINC000019937393 348074054 /nfs/dbraw/zinc/07/40/54/348074054.db2.gz UCLMTXGDOVVJHQ-UHFFFAOYSA-N -1 3 272.308 0.641 40 0 CCABHM COc1cc2c(=O)oc(=O)[n-]c2c(OC)c1OC ZINC000034462677 348150603 /nfs/dbraw/zinc/15/06/03/348150603.db2.gz DFPZGGMZKHEJFN-UHFFFAOYSA-N -1 3 253.210 0.507 40 0 CCABHM CCCCNc1ncc(CN[C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767411 351962064 /nfs/dbraw/zinc/96/20/64/351962064.db2.gz DJIJAFKMVXJROD-GXSJLCMTSA-N -1 3 282.344 0.612 40 0 CCABHM Cc1nc([C@H]2COCCN2C(=O)c2cnco2)cc(=O)[n-]1 ZINC000257254782 352552096 /nfs/dbraw/zinc/55/20/96/352552096.db2.gz KEQOTXDOIQRJET-SNVBAGLBSA-N -1 3 290.279 0.692 40 0 CCABHM Cc1nc([C@@H]2COCCN2C(=O)c2ccon2)cc(=O)[n-]1 ZINC000257283457 352552979 /nfs/dbraw/zinc/55/29/79/352552979.db2.gz OYKINXBVCJTKGU-NSHDSACASA-N -1 3 290.279 0.692 40 0 CCABHM Cc1c[nH]c([C@H]2CN(C(=O)c3cnc[n-]c3=O)CCO2)n1 ZINC000257224806 190015139 /nfs/dbraw/zinc/01/51/39/190015139.db2.gz FDKOSVJRVFFMCP-SNVBAGLBSA-N -1 3 289.295 0.427 40 0 CCABHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCCC[C@H]1c1cc[nH]n1 ZINC000257285860 190027254 /nfs/dbraw/zinc/02/72/54/190027254.db2.gz PJEZCGYWGGWGBY-JTQLQIEISA-N -1 3 289.295 0.978 40 0 CCABHM CN(C)[C@](C(=O)[O-])(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072210155 388959612 /nfs/dbraw/zinc/95/96/12/388959612.db2.gz CMDOSJWACNQRCU-TZMCWYRMSA-N -1 3 297.376 0.963 40 0 CCABHM O=C([O-])CN1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@@H]21 ZINC000096250107 389056809 /nfs/dbraw/zinc/05/68/09/389056809.db2.gz SZOQXYYGRFYPCR-NTZNESFSSA-N -1 3 293.323 0.419 40 0 CCABHM O=c1[n-]c(=O)n([C@H]2CCCCO2)cc1Br ZINC000001638367 296524012 /nfs/dbraw/zinc/52/40/12/296524012.db2.gz YKSYKEJFDYVOEW-SSDOTTSWSA-N -1 3 275.102 0.998 40 0 CCABHM CNc1ncc(CN[C@@H](CCSC)C(=O)[O-])cn1 ZINC000062717509 175673176 /nfs/dbraw/zinc/67/31/76/175673176.db2.gz TXJHVEHGHKDSLB-VIFPVBQESA-N -1 3 270.358 0.814 40 0 CCABHM CC(C)c1c(I)[nH]c(=O)[n-]c1=O ZINC000098175219 280565252 /nfs/dbraw/zinc/56/52/52/280565252.db2.gz XYCZGPVVMZJRJK-UHFFFAOYSA-N -1 3 280.065 0.791 40 0 CCABHM Cc1cc(=O)[n-]c([C@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072381683 301059535 /nfs/dbraw/zinc/05/95/35/301059535.db2.gz IAZDTUKAPKILJM-SECBINFHSA-N -1 3 271.342 0.565 40 0 CCABHM CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000001605257 347957717 /nfs/dbraw/zinc/95/77/17/347957717.db2.gz ZYTPOUNUXRBYGW-YUMQZZPRSA-N -1 3 280.415 0.389 40 0 endogenous,in-man CCABHM CC1CCN(c2nc([C@@H]3CC(=O)N(C)C3)cc(=O)[n-]2)CC1 ZINC000019497034 348063907 /nfs/dbraw/zinc/06/39/07/348063907.db2.gz HMKPCLQHYCQJKF-LLVKDONJSA-N -1 3 290.367 0.952 40 0 CCABHM CCCNc1ncc(CN[C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767139 351961968 /nfs/dbraw/zinc/96/19/68/351961968.db2.gz YSICXIDXQXGFPR-SCZZXKLOSA-N -1 3 268.317 0.222 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(c2ccncn2)C1 ZINC000257301002 190029542 /nfs/dbraw/zinc/02/95/42/190029542.db2.gz RWMYJMSACJABML-SECBINFHSA-N -1 3 293.352 0.597 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(c2ccncn2)C1 ZINC000257301002 190029543 /nfs/dbraw/zinc/02/95/43/190029543.db2.gz RWMYJMSACJABML-SECBINFHSA-N -1 3 293.352 0.597 40 0 CCABHM COc1cccc(C[C@@H](C(=O)[O-])N2CCN(C)CC2)c1 ZINC000057575206 388934091 /nfs/dbraw/zinc/93/40/91/388934091.db2.gz JVSYEYRZNIKLHC-AWEZNQCLSA-N -1 3 278.352 0.938 40 0 CCABHM CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccco1 ZINC000071979992 388959882 /nfs/dbraw/zinc/95/98/82/388959882.db2.gz NVLQAYGMTUFSRB-JTQLQIEISA-N -1 3 294.307 0.627 40 0 CCABHM COc1cc(CNCCO)ccc1OCC(=O)[O-] ZINC000062716889 388938639 /nfs/dbraw/zinc/93/86/39/388938639.db2.gz VWBSLJIZHCBSRI-UHFFFAOYSA-N -1 3 255.270 0.241 40 0 CCABHM COc1cc2c(cc1OC)[C@@H]1CN(C)C[C@@]1(C(=O)[O-])NC2 ZINC000225609491 389145995 /nfs/dbraw/zinc/14/59/95/389145995.db2.gz YBJHYAYHGCNOSS-XHDPSFHLSA-N -1 3 292.335 0.659 40 0 CCABHM C[C@@H]1CC(=O)c2cnc3c(c(=O)[n-]c(=O)n3C)c2C1 ZINC000019818744 287203792 /nfs/dbraw/zinc/20/37/92/287203792.db2.gz RPCRJDXGDKIODJ-LURJTMIESA-N -1 3 259.265 0.387 40 0 CCABHM CCOC(=O)[C@](C)(C(C)=O)c1nc(=S)[nH]c(=S)[n-]1 ZINC000005575403 170115381 /nfs/dbraw/zinc/11/53/81/170115381.db2.gz XLZNKCCEYSTCAX-SNVBAGLBSA-N -1 3 287.366 0.859 40 0 CCABHM CCOCCCNc1nc([C@@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000072391140 176394183 /nfs/dbraw/zinc/39/41/83/176394183.db2.gz GMNZDNUFXOKTML-SNVBAGLBSA-N -1 3 294.355 0.554 40 0 CCABHM COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(OC)c1[O-] ZINC000008109350 348010357 /nfs/dbraw/zinc/01/03/57/348010357.db2.gz GMJHBUFKRFRYTI-BAQGIRSFSA-N -1 3 291.263 0.511 40 0 CCABHM Cc1nc(C)c(CC(=O)NCCCOC(C)C)c(=O)[n-]1 ZINC000019937491 348073788 /nfs/dbraw/zinc/07/37/88/348073788.db2.gz FIFPBRKIGKXDTJ-UHFFFAOYSA-N -1 3 281.356 0.861 40 0 CCABHM CCC[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000027644022 348101505 /nfs/dbraw/zinc/10/15/05/348101505.db2.gz NNNBTEXVYNDCLO-FRRDWIJNSA-N -1 3 294.351 0.287 40 0 in-vitro CCABHM CCc1c(COC)nc(N2CCN(C)CC2)[n-]c1=O ZINC000022448391 348082529 /nfs/dbraw/zinc/08/25/29/348082529.db2.gz CDIZMXGAUYNOEG-UHFFFAOYSA-N -1 3 266.345 0.231 40 0 CCABHM CCc1ncc(S(=O)(=O)[N-][C@@H]2COC[C@@H]2OC)s1 ZINC000333926149 354816026 /nfs/dbraw/zinc/81/60/26/354816026.db2.gz VETKPNNGMNKDNB-SFYZADRCSA-N -1 3 292.382 0.398 40 0 CCABHM Cc1cc(=O)[n-]c([C@H]2CN(Cc3c[nH]cn3)CCO2)n1 ZINC000257269952 190024089 /nfs/dbraw/zinc/02/40/89/190024089.db2.gz MSCYRGYUQDYPLR-LLVKDONJSA-N -1 3 275.312 0.787 40 0 CCABHM Cc1cc(=O)[n-]c([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257269952 190024090 /nfs/dbraw/zinc/02/40/90/190024090.db2.gz MSCYRGYUQDYPLR-LLVKDONJSA-N -1 3 275.312 0.787 40 0 CCABHM C[C@H](NC(=O)c1ccco1)C(=O)[N-]C1=NCCS1 ZINC000016807976 348051171 /nfs/dbraw/zinc/05/11/71/348051171.db2.gz QVXHWQLUANFUTM-ZETCQYMHSA-N -1 3 267.310 0.617 40 0 CCABHM O=C(NCc1cc(=O)[n-]c(N2CCCC2)n1)c1cccnc1 ZINC000019337941 348059887 /nfs/dbraw/zinc/05/98/87/348059887.db2.gz DVTAIXPUWGSEAE-UHFFFAOYSA-N -1 3 299.334 0.695 40 0 CCABHM O=c1[n-]c(=O)c2c([nH]1)CN(Cc1ccccc1)CO2 ZINC000031669927 348127178 /nfs/dbraw/zinc/12/71/78/348127178.db2.gz ZUOWTNICPAEGMJ-UHFFFAOYSA-N -1 3 259.265 0.415 40 0 CCABHM CN(C)CCNCc1cccc(OCC(=O)[O-])c1 ZINC000062718585 348669226 /nfs/dbraw/zinc/66/92/26/348669226.db2.gz KNISQBFOAGFMBZ-UHFFFAOYSA-N -1 3 252.314 0.801 40 0 CCABHM O=c1cc(C[C@H]2COCCN(c3cnccn3)C2)nc[n-]1 ZINC000257302555 190030133 /nfs/dbraw/zinc/03/01/33/190030133.db2.gz SDJCLIPHRQSPLB-LLVKDONJSA-N -1 3 287.323 0.668 40 0 CCABHM O=C([O-])COc1ccc(CNCCOCCO)cc1 ZINC000010436410 388768069 /nfs/dbraw/zinc/76/80/69/388768069.db2.gz VVFATJXEQQTIBS-UHFFFAOYSA-N -1 3 269.297 0.249 40 0 CCABHM Cn1c(=O)[n-]c(=O)c(N=O)c1NC(=O)c1ccccc1 ZINC000006925441 170255708 /nfs/dbraw/zinc/25/57/08/170255708.db2.gz GLCGRRLFVMIESW-UHFFFAOYSA-N -1 3 274.236 0.724 40 0 CCABHM Cc1nn(C)cc1CN1CCc2c(=O)[n-]c(C)nc2C1 ZINC000072373677 176385278 /nfs/dbraw/zinc/38/52/78/176385278.db2.gz XHKWZGKNQZIVKQ-UHFFFAOYSA-N -1 3 273.340 0.679 40 0 CCABHM Cn1cnnc1SCc1cc(=O)[n-]c(=S)[nH]1 ZINC000016989504 230371605 /nfs/dbraw/zinc/37/16/05/230371605.db2.gz LTOYWFADSLWJCO-UHFFFAOYSA-N -1 3 255.328 0.892 40 0 CCABHM O=c1[n-]c(=O)n([C@H]2CCOC2)cc1Br ZINC000001704103 347960501 /nfs/dbraw/zinc/96/05/01/347960501.db2.gz DOMUCMNWSIUBDN-YFKPBYRVSA-N -1 3 261.075 0.261 40 0 CCABHM CS(=O)(=O)c1ccc(C(=O)[O-])cc1N1CCNCC1 ZINC000042684464 348288893 /nfs/dbraw/zinc/28/88/93/348288893.db2.gz BHWXOFNMHIDFDN-UHFFFAOYSA-N -1 3 284.337 0.198 40 0 CCABHM O=C(c1cnc[n-]c1=O)N1CCC(c2cnccn2)CC1 ZINC000257300277 190029596 /nfs/dbraw/zinc/02/95/96/190029596.db2.gz RTSGYAPPRWZXSF-UHFFFAOYSA-N -1 3 285.307 0.992 40 0 CCABHM O=c1cc(C[C@@H]2COCCN(c3cnccn3)C2)nc[n-]1 ZINC000257302556 190030213 /nfs/dbraw/zinc/03/02/13/190030213.db2.gz SDJCLIPHRQSPLB-NSHDSACASA-N -1 3 287.323 0.668 40 0 CCABHM COc1cc(CNCCO)cc(Cl)c1OCC(=O)[O-] ZINC000062717111 256723436 /nfs/dbraw/zinc/72/34/36/256723436.db2.gz KPKQQYNIDIJOCW-UHFFFAOYSA-N -1 3 289.715 0.894 40 0 CCABHM O=C([O-])CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023292055 388802758 /nfs/dbraw/zinc/80/27/58/388802758.db2.gz XEKJTLYUCAERFV-UHFFFAOYSA-N -1 3 278.308 0.618 40 0 CCABHM COc1cc(CNCCCO)ccc1OCC(=O)[O-] ZINC000062716916 388938490 /nfs/dbraw/zinc/93/84/90/388938490.db2.gz YZRDXLWNUGYYCU-UHFFFAOYSA-N -1 3 269.297 0.631 40 0 CCABHM O=C([O-])COc1cccc(CNCCOCCO)c1 ZINC000062717081 388938715 /nfs/dbraw/zinc/93/87/15/388938715.db2.gz NNSKNHVKIGDDSK-UHFFFAOYSA-N -1 3 269.297 0.249 40 0 CCABHM COc1cc(CNC[C@H](C)O)ccc1OCC(=O)[O-] ZINC000062716917 388938850 /nfs/dbraw/zinc/93/88/50/388938850.db2.gz MADJGZYDUZKDEL-VIFPVBQESA-N -1 3 269.297 0.629 40 0 CCABHM CCC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004762530 170013638 /nfs/dbraw/zinc/01/36/38/170013638.db2.gz OCWFPYVSNSNSFH-NEPJUHHUSA-N -1 3 264.325 0.926 40 0 CCABHM COc1cc(OC)c2[n-]cc(C(=O)NCCO)c(=O)c2c1 ZINC000035289162 172106126 /nfs/dbraw/zinc/10/61/26/172106126.db2.gz AZAOBOBHKWCXIQ-UHFFFAOYSA-N -1 3 292.291 0.267 40 0 CCABHM NC(=O)CN1CCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072383081 176387954 /nfs/dbraw/zinc/38/79/54/176387954.db2.gz YYWMISYFFVMIOR-LLVKDONJSA-N -1 3 299.338 0.632 40 0 CCABHM Nc1nc(NCCCc2ccccc2)c(N)c(=O)[n-]1 ZINC000017040220 348052739 /nfs/dbraw/zinc/05/27/39/348052739.db2.gz QRGUDZYRQBDLMZ-UHFFFAOYSA-N -1 3 259.313 0.979 40 0 CCABHM CC(C)Nc1ncc(CN[C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000225694165 352011317 /nfs/dbraw/zinc/01/13/17/352011317.db2.gz DNHDQYHOPYBCIV-WPRPVWTQSA-N -1 3 268.317 0.221 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(c2ccncn2)C1 ZINC000257301003 190029485 /nfs/dbraw/zinc/02/94/85/190029485.db2.gz RWMYJMSACJABML-VIFPVBQESA-N -1 3 293.352 0.597 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(c2ccncn2)C1 ZINC000257301003 190029486 /nfs/dbraw/zinc/02/94/86/190029486.db2.gz RWMYJMSACJABML-VIFPVBQESA-N -1 3 293.352 0.597 40 0 CCABHM COc1cccc(CNCCO)c1OCC(=O)[O-] ZINC000062716927 388939009 /nfs/dbraw/zinc/93/90/09/388939009.db2.gz YCDHKHMHTIGTLI-UHFFFAOYSA-N -1 3 255.270 0.241 40 0 CCABHM CC1(C)S[C@@H]2[C@@H](NC3=NCCC3)C(=O)N2[C@H]1C(=O)[O-] ZINC000238937009 389200861 /nfs/dbraw/zinc/20/08/61/389200861.db2.gz STJQUFRJAVICMY-OYNCUSHFSA-N -1 3 283.353 0.284 40 0 CCABHM Cc1nc([C@H]2CCCN(C(=O)c3cnccn3)C2)cc(=O)[n-]1 ZINC000072363952 176378772 /nfs/dbraw/zinc/37/87/72/176378772.db2.gz MEGAJRMMJFUZQS-NSHDSACASA-N -1 3 299.334 0.888 40 0 CCABHM COCC(=O)N1CCC[C@]1(C)c1nc(C)cc(=O)[n-]1 ZINC000072388362 176393501 /nfs/dbraw/zinc/39/35/01/176393501.db2.gz KRRNRJFLPMSWGN-CYBMUJFWSA-N -1 3 265.313 0.562 40 0 CCABHM COCCC(=O)N1CC[C@@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072395208 176394301 /nfs/dbraw/zinc/39/43/01/176394301.db2.gz JEBFKCXDLSFOGL-SNVBAGLBSA-N -1 3 294.355 0.188 40 0 CCABHM CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000014825018 279895279 /nfs/dbraw/zinc/89/52/79/279895279.db2.gz OYOQKMOWUDVWCR-NWDGAFQWSA-N -1 3 280.324 0.487 40 0 endogenous,in-man CCABHM C[C@@H](C(=O)[O-])N1CCN(Cc2cscn2)CC1 ZINC000051659584 599753775 /nfs/dbraw/zinc/75/37/75/599753775.db2.gz XLJUTPJBKMSAAW-VIFPVBQESA-N -1 3 255.343 0.734 40 0 CCABHM COc1cccc(CNCCN(C)C)c1OCC(=O)[O-] ZINC000062718552 348669064 /nfs/dbraw/zinc/66/90/64/348669064.db2.gz JBIOIBICLRYJTM-UHFFFAOYSA-N -1 3 282.340 0.810 40 0 CCABHM Cc1nc(CCC(=O)[O-])cc(C2CCN(CCO)CC2)n1 ZINC000257218967 190013641 /nfs/dbraw/zinc/01/36/41/190013641.db2.gz DFARHDGCNHIPAX-UHFFFAOYSA-N -1 3 293.367 0.974 40 0 CCABHM Cc1cc(=O)[n-]c([C@H]2CN(C3CCN(C)CC3)CCO2)n1 ZINC000257321535 190033537 /nfs/dbraw/zinc/03/35/37/190033537.db2.gz WCBXWFLCDNVFKD-CYBMUJFWSA-N -1 3 292.383 0.958 40 0 CCABHM Cc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257342547 190036813 /nfs/dbraw/zinc/03/68/13/190036813.db2.gz ZPEFXKTVMRZBJF-CKYFFXLPSA-N -1 3 251.282 0.315 40 0 CCABHM Cc1cc(N2CCC[C@@H](c3cc(=O)[n-]c(N)n3)C2)ncn1 ZINC000072366680 388961500 /nfs/dbraw/zinc/96/15/00/388961500.db2.gz KTTNICSJVRULQF-SNVBAGLBSA-N -1 3 286.339 0.835 40 0 CCABHM CCOc1cc(CNCCO)ccc1OCC(=O)[O-] ZINC000062717018 388938750 /nfs/dbraw/zinc/93/87/50/388938750.db2.gz FDALIJYQIVITSF-UHFFFAOYSA-N -1 3 269.297 0.631 40 0 CCABHM COc1cc(C=O)ccc1OC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000008470923 170337090 /nfs/dbraw/zinc/33/70/90/170337090.db2.gz SDTHSEGLDNDNGY-MRVPVSSYSA-N -1 3 292.247 0.011 40 0 CCABHM CC(C)C(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072395198 176394344 /nfs/dbraw/zinc/39/43/44/176394344.db2.gz QNZFWKFYRPNBOZ-JTQLQIEISA-N -1 3 278.356 0.808 40 0 CCABHM Cc1nn2c(nnc3c(=O)[n-]c(=O)[nH]c32)c1-c1ccccc1 ZINC000005532308 282308892 /nfs/dbraw/zinc/30/88/92/282308892.db2.gz PCTBFFAXZUQNON-UHFFFAOYSA-N -1 3 294.274 0.630 40 0 CCABHM Cn1c2ncc(-c3ccccc3)nc2c(=O)[n-]c1=O ZINC000001564196 347955772 /nfs/dbraw/zinc/95/57/72/347955772.db2.gz ARWDYCFCAYHNNZ-UHFFFAOYSA-N -1 3 254.249 0.684 40 0 CCABHM COC(=O)Cc1c(C(=O)OC)c([O-])cc(O)c1C(=O)OC ZINC000001662605 347959434 /nfs/dbraw/zinc/95/94/34/347959434.db2.gz YTWBGXSGPWBCRU-UHFFFAOYSA-N -1 3 298.247 0.387 40 0 CCABHM O=C([N-]N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1ccncc1 ZINC000003900204 347987359 /nfs/dbraw/zinc/98/73/59/347987359.db2.gz ZJIJZZVOWVCKJT-USZNOCQGSA-N -1 3 283.287 0.534 40 0 CCABHM COc1ncc(CN[C@@H](CCSC)C(=O)[O-])cn1 ZINC000218770882 351962107 /nfs/dbraw/zinc/96/21/07/351962107.db2.gz WGZHEKGSZDNDPC-VIFPVBQESA-N -1 3 271.342 0.781 40 0 CCABHM Cc1ccn2c(c1)nc(=O)c(C(=O)NC1CC1)c2[O-] ZINC000226822124 352034766 /nfs/dbraw/zinc/03/47/66/352034766.db2.gz POIBLRPSRGWTNV-UHFFFAOYSA-N -1 3 259.265 0.601 40 0 CCABHM Cc1ccn2c(c1)nc([O-])c(C(=O)NC1CC1)c2=O ZINC000226822124 352034770 /nfs/dbraw/zinc/03/47/70/352034770.db2.gz POIBLRPSRGWTNV-UHFFFAOYSA-N -1 3 259.265 0.601 40 0 CCABHM C[C@H](O)NC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000584577588 359173567 /nfs/dbraw/zinc/17/35/67/359173567.db2.gz KBTNAYJPFKVYCC-GXSJLCMTSA-N -1 3 282.296 0.294 40 0 CCABHM CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H](N)CCC(=O)[O-])O1 ZINC000585283377 359260938 /nfs/dbraw/zinc/26/09/38/359260938.db2.gz ACOYSRGZCODDCT-DCAQKATOSA-N -1 3 284.356 0.737 40 0 CCABHM Cc1cc(=O)[n-]c([C@@]2(C)CCCN2CC(N)=O)n1 ZINC000257237917 190018037 /nfs/dbraw/zinc/01/80/37/190018037.db2.gz HIUAKFDCFNCVMG-GFCCVEGCSA-N -1 3 250.302 0.287 40 0 CCABHM O=C(c1c[n-]c2c(F)cccc2c1=O)N1CCNCC1 ZINC000006088036 170174926 /nfs/dbraw/zinc/17/49/26/170174926.db2.gz CYOAKHYXYPBROJ-UHFFFAOYSA-N -1 3 275.283 0.713 40 0 CCABHM CC[C@]1(CCO)C(=O)N=C(Nc2ccccc2)[N-]C1=O ZINC000002035558 347964871 /nfs/dbraw/zinc/96/48/71/347964871.db2.gz KOXROHHNCGDLDO-UHFFFAOYSA-N -1 3 275.308 0.890 40 0 CCABHM CN(C)CCNC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000013676292 348029449 /nfs/dbraw/zinc/02/94/49/348029449.db2.gz JEOGIEBFKKEZCR-UHFFFAOYSA-N -1 3 285.369 0.350 40 0 CCABHM Cc1nc(C)c(CC(=O)NCCCn2ccnc2)c(=O)[n-]1 ZINC000019937516 348073953 /nfs/dbraw/zinc/07/39/53/348073953.db2.gz YXSFOFGTMOSHSX-UHFFFAOYSA-N -1 3 289.339 0.332 40 0 CCABHM CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000032026478 348129760 /nfs/dbraw/zinc/12/97/60/348129760.db2.gz OGGRSJFVXREKOR-VGMNWLOBSA-N -1 3 262.375 0.682 40 0 endogenous,in-vitro CCABHM CCOC(=O)C[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000005716983 388763278 /nfs/dbraw/zinc/76/32/78/388763278.db2.gz MOOYUXURIHQXOJ-ZDUSSCGKSA-N -1 3 262.265 0.675 40 0 CCABHM O=C1c2ccccc2[C@@]2([O-])OC(=O)[C@H]3CCCN3N12 ZINC000005015068 296441307 /nfs/dbraw/zinc/44/13/07/296441307.db2.gz NMDDAIMQDGFEGR-ZWNOBZJWSA-N -1 3 260.249 0.181 40 0 CCABHM O=c1[n-]ncn2nc(Br)c(Br)c12 ZINC000017023412 296526970 /nfs/dbraw/zinc/52/69/70/296526970.db2.gz HOBQQGCRZCPIHW-UHFFFAOYSA-N -1 3 293.906 0.943 40 0 CCABHM Cc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)cc(=O)[n-]1 ZINC000072363951 176378935 /nfs/dbraw/zinc/37/89/35/176378935.db2.gz MEGAJRMMJFUZQS-LLVKDONJSA-N -1 3 299.334 0.888 40 0 CCABHM CCN1CCC[C@H](n2nccc(C(=O)[O-])c2=O)C1 ZINC000095097643 349589823 /nfs/dbraw/zinc/58/98/23/349589823.db2.gz CBNAJVYYOVTXBB-VIFPVBQESA-N -1 3 251.286 0.598 40 0 CCABHM CSCC[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000001605259 347957861 /nfs/dbraw/zinc/95/78/61/347957861.db2.gz ZYTPOUNUXRBYGW-JGVFFNPUSA-N -1 3 280.415 0.389 40 0 endogenous,in-man CCABHM Cn1nnc(NC(=S)[N-]C(=O)COc2ccccc2)n1 ZINC000000558159 347950748 /nfs/dbraw/zinc/95/07/48/347950748.db2.gz DOCRMLQAOJTMBH-UHFFFAOYSA-N -1 3 292.324 0.102 40 0 CCABHM Cc1[nH]c(=O)[n-]c(=O)c1NCn1nnc2ccccc21 ZINC000016249525 348044866 /nfs/dbraw/zinc/04/48/66/348044866.db2.gz ZUKDACDDTXIDJH-UHFFFAOYSA-N -1 3 272.268 0.186 40 0 CCABHM CCCc1cc(=O)[n-]c(N2CCN(C=O)CC2)n1 ZINC000022448911 348082385 /nfs/dbraw/zinc/08/23/85/348082385.db2.gz RFTVFAJGBOISSS-UHFFFAOYSA-N -1 3 250.302 0.001 40 0 CCABHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000032026474 348129297 /nfs/dbraw/zinc/12/92/97/348129297.db2.gz OGGRSJFVXREKOR-HRDYMLBCSA-N -1 3 262.375 0.682 40 0 endogenous,in-vitro CCABHM O=S1(=O)C[C@@H]2NC(=S)N(c3ccccc3[O-])[C@@H]2C1 ZINC000217415055 351948019 /nfs/dbraw/zinc/94/80/19/351948019.db2.gz GVLKYQXLIOABSH-IONNQARKSA-N -1 3 284.362 0.252 40 0 CCABHM CCCCNc1ncc(CN[C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763803 351961742 /nfs/dbraw/zinc/96/17/42/351961742.db2.gz NTTIFIYCPRVWFR-JTQLQIEISA-N -1 3 295.343 0.107 40 0 CCABHM Cc1nc([C@H]2COCCN2Cc2ccnn2C)cc(=O)[n-]1 ZINC000257235931 190016679 /nfs/dbraw/zinc/01/66/79/190016679.db2.gz HACLMAURCLYNOA-CYBMUJFWSA-N -1 3 289.339 0.798 40 0 CCABHM COCC(=O)N1CCC(C)(c2cc(=O)[nH][n-]2)CC1 ZINC000257336933 190036458 /nfs/dbraw/zinc/03/64/58/190036458.db2.gz YQPXUNZYQRDXIO-UHFFFAOYSA-N -1 3 253.302 0.642 40 0 CCABHM O=c1[n-]c(=O)n([C@@H]2CCCCO2)cc1Br ZINC000004974487 388761803 /nfs/dbraw/zinc/76/18/03/388761803.db2.gz YKSYKEJFDYVOEW-ZETCQYMHSA-N -1 3 275.102 0.998 40 0 CCABHM Cc1nc(C)c(CC(=O)NC[C@@H]2CCCO2)c(=O)[n-]1 ZINC000019937391 170934055 /nfs/dbraw/zinc/93/40/55/170934055.db2.gz DCATVUGZOFRICM-JTQLQIEISA-N -1 3 265.313 0.224 40 0 CCABHM Cc1nc(C2CCN(CC(N)=O)CC2)cc(=O)[n-]1 ZINC000072361129 176376812 /nfs/dbraw/zinc/37/68/12/176376812.db2.gz HFWRUDDTZGXDJK-UHFFFAOYSA-N -1 3 250.302 0.155 40 0 CCABHM C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072398494 176396918 /nfs/dbraw/zinc/39/69/18/176396918.db2.gz QLJKAEOXWVZMMB-VWYCJHECSA-N -1 3 290.367 0.808 40 0 CCABHM COC(OC)[C@@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000002044121 347964746 /nfs/dbraw/zinc/96/47/46/347964746.db2.gz UFEUGZKSEVUESA-LBPRGKRZSA-N -1 3 284.699 0.994 40 0 CCABHM O=C([N-]N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccncc1 ZINC000003900202 347987626 /nfs/dbraw/zinc/98/76/26/347987626.db2.gz ZJIJZZVOWVCKJT-BKUVIOGVSA-N -1 3 283.287 0.534 40 0 CCABHM C[C@H]1C[C@@H]1C(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019495912 348063873 /nfs/dbraw/zinc/06/38/73/348063873.db2.gz AUVJBZKAHXGSMJ-ONGXEEELSA-N -1 3 276.340 0.642 40 0 CCABHM CC(C)(CO)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000035114696 348156947 /nfs/dbraw/zinc/15/69/47/348156947.db2.gz SYHVYRTUHKXERU-UHFFFAOYSA-N -1 3 286.353 0.559 40 0 CCABHM CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000032026476 348129415 /nfs/dbraw/zinc/12/94/15/348129415.db2.gz OGGRSJFVXREKOR-XHNCKOQMSA-N -1 3 262.375 0.682 40 0 endogenous,in-vitro CCABHM CC1(C)C[C@@H]2CN(C(=O)[C@@H](N)CCC(=O)[O-])CC[C@@H]2O1 ZINC000585286323 359260291 /nfs/dbraw/zinc/26/02/91/359260291.db2.gz WIYKKWHXUWHZDG-VWYCJHECSA-N -1 3 284.356 0.595 40 0 CCABHM Cc1nc([C@@H]2COCCN2Cc2cnccn2)cc(=O)[n-]1 ZINC000257262658 190022396 /nfs/dbraw/zinc/02/23/96/190022396.db2.gz LMHDCMMVUKQGHQ-ZDUSSCGKSA-N -1 3 287.323 0.854 40 0 CCABHM O=C([O-])CN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 ZINC000096250106 256834781 /nfs/dbraw/zinc/83/47/81/256834781.db2.gz SZOQXYYGRFYPCR-GMXVVIOVSA-N -1 3 293.323 0.419 40 0 CCABHM CC(C)N1C[C@H]2[N-]S(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514289223 390466739 /nfs/dbraw/zinc/46/67/39/390466739.db2.gz GGWYKZJUQFVNKH-ZJUUUORDSA-N -1 3 283.353 0.214 40 0 biogenic,in-vitro CCABHM COCCC(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072395209 176394569 /nfs/dbraw/zinc/39/45/69/176394569.db2.gz JEBFKCXDLSFOGL-JTQLQIEISA-N -1 3 294.355 0.188 40 0 CCABHM Cc1nc(N(C)CC(=O)[O-])cc(N2CCCC2)n1 ZINC000217508958 567172299 /nfs/dbraw/zinc/17/22/99/567172299.db2.gz RHNCHJZTOQQMFZ-UHFFFAOYSA-N -1 3 250.302 0.906 40 0 CCABHM N[C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[n-]2)C1 ZINC000096516714 349620329 /nfs/dbraw/zinc/62/03/29/349620329.db2.gz FFZTVNNKYNIVSB-LURJTMIESA-N -1 3 262.235 0.716 40 0 CCABHM Nc1nc2nc[nH]c2c(SCc2cc(=O)c([O-])co2)n1 ZINC000016951391 348051220 /nfs/dbraw/zinc/05/12/20/348051220.db2.gz AGMCNAKQKQMSOB-UHFFFAOYSA-N -1 3 291.292 0.886 40 0 CCABHM Cc1nc([C@H]2COCCN2Cc2nccn2C)cc(=O)[n-]1 ZINC000257262655 190022018 /nfs/dbraw/zinc/02/20/18/190022018.db2.gz LMGRUOOCKACQMY-GFCCVEGCSA-N -1 3 289.339 0.798 40 0 CCABHM O=C([O-])CC1C(=O)NC(=O)c2ccc(Br)n21 ZINC000575410854 390839359 /nfs/dbraw/zinc/83/93/59/390839359.db2.gz NLGSDZOZTUFVIJ-YFKPBYRVSA-N -1 3 287.069 0.536 40 0 CCABHM CC(C)C[C@@H](C(=O)[O-])N1CCCN(S(C)(=O)=O)CC1 ZINC000578778018 390902237 /nfs/dbraw/zinc/90/22/37/390902237.db2.gz DKXUHAKLESONHY-NSHDSACASA-N -1 3 292.401 0.453 40 0 CCABHM CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004762529 170013233 /nfs/dbraw/zinc/01/32/33/170013233.db2.gz OCWFPYVSNSNSFH-RYUDHWBXSA-N -1 3 264.325 0.926 40 0 CCABHM C[C@H](C(=O)[O-])N1CCN(c2cncc(F)c2)CC1 ZINC000261911287 137025705 /nfs/dbraw/zinc/02/57/05/137025705.db2.gz YHTHNJJAIYZZEO-SECBINFHSA-N -1 3 253.277 0.816 40 0 CCABHM C[C@@H]1C[C@H]1C(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019495913 348063718 /nfs/dbraw/zinc/06/37/18/348063718.db2.gz AUVJBZKAHXGSMJ-MWLCHTKSSA-N -1 3 276.340 0.642 40 0 CCABHM CNc1ncc(CN[C@H](CCSC)C(=O)[O-])cn1 ZINC000062717510 348669165 /nfs/dbraw/zinc/66/91/65/348669165.db2.gz TXJHVEHGHKDSLB-SECBINFHSA-N -1 3 270.358 0.814 40 0 CCABHM CSc1ncc(CN[C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218769189 351961528 /nfs/dbraw/zinc/96/15/28/351961528.db2.gz HRJHZOGIXKFYHV-XPUUQOCRSA-N -1 3 257.315 0.122 40 0 CCABHM C[N-]S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)NC ZINC000255188776 352542175 /nfs/dbraw/zinc/54/21/75/352542175.db2.gz LOHCSOJMZPZADK-UHFFFAOYSA-N -1 3 298.773 0.156 40 0 CCABHM O=C(c1ccc2n[n-]nc2c1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257269800 352552286 /nfs/dbraw/zinc/55/22/86/352552286.db2.gz MRKJYEJWLXBZDA-CYBMUJFWSA-N -1 3 298.306 0.895 40 0 CCABHM COc1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257313868 190031957 /nfs/dbraw/zinc/03/19/57/190031957.db2.gz UUKCDAYYRGIMDD-YRGRVCCFSA-N -1 3 295.335 0.795 40 0 CCABHM O=C1c2ccccc2[C@@]2([O-])OC(=O)[C@@H]3CCCN3N12 ZINC000005015069 388761642 /nfs/dbraw/zinc/76/16/42/388761642.db2.gz NMDDAIMQDGFEGR-GXFFZTMASA-N -1 3 260.249 0.181 40 0 CCABHM Nc1nc([C@H]2CCCN(c3cnccn3)C2)cc(=O)[n-]1 ZINC000072380905 388961772 /nfs/dbraw/zinc/96/17/72/388961772.db2.gz MSADDAXRAMOZQR-VIFPVBQESA-N -1 3 272.312 0.526 40 0 CCABHM CC(C)(C)OC(=O)CN[C@H]1CCCN(CC(=O)[O-])C1 ZINC000098181603 389070478 /nfs/dbraw/zinc/07/04/78/389070478.db2.gz AAIVPTPBNOYPFV-JTQLQIEISA-N -1 3 272.345 0.467 40 0 CCABHM CC[C@H](C(=O)[O-])N1CCN(CC(=O)N2CCCC2)CC1 ZINC000191426428 130234836 /nfs/dbraw/zinc/23/48/36/130234836.db2.gz KOFAJUJVGOXUFL-GFCCVEGCSA-N -1 3 283.372 0.090 40 0 CCABHM CC(C)OC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040166650 174198251 /nfs/dbraw/zinc/19/82/51/174198251.db2.gz ISOSXGZYCYZKKJ-SECBINFHSA-N -1 3 251.373 0.863 40 0 CCABHM C[C@H]1CC(=O)c2cnc3c(c(=O)[n-]c(=O)n3C)c2C1 ZINC000019818745 278322662 /nfs/dbraw/zinc/32/26/62/278322662.db2.gz RPCRJDXGDKIODJ-ZCFIWIBFSA-N -1 3 259.265 0.387 40 0 CCABHM CCOC(=O)C(=O)[N-]c1ccc(C(=O)OCC)o1 ZINC000001705035 347960551 /nfs/dbraw/zinc/96/05/51/347960551.db2.gz ISWVRVIZEWXYQA-UHFFFAOYSA-N -1 3 255.226 0.958 40 0 CCABHM COc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1[O-] ZINC000008112330 348010443 /nfs/dbraw/zinc/01/04/43/348010443.db2.gz YKQQUNCBEYTNOH-YWEYNIOJSA-N -1 3 261.237 0.503 40 0 CCABHM O=Cc1ccc(OC(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000016754228 348051093 /nfs/dbraw/zinc/05/10/93/348051093.db2.gz NRYKKQPQUZFQKG-VIFPVBQESA-N -1 3 262.221 0.003 40 0 CCABHM CCc1c(COC)nc(N2CCN(CC)CC2)[n-]c1=O ZINC000022448395 348082421 /nfs/dbraw/zinc/08/24/21/348082421.db2.gz PFRCFTBWWMJFIJ-UHFFFAOYSA-N -1 3 280.372 0.621 40 0 CCABHM CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000068868680 348824483 /nfs/dbraw/zinc/82/44/83/348824483.db2.gz GHGMLISVASYBPM-UHFFFAOYSA-N -1 3 282.321 0.601 40 0 CCABHM Cc1ccc(-c2cnc3c(n2)c(=O)[n-]c(=O)n3C)cc1 ZINC000001564194 388754190 /nfs/dbraw/zinc/75/41/90/388754190.db2.gz MWJNCDZZOLHMNU-UHFFFAOYSA-N -1 3 268.276 0.992 40 0 CCABHM CN1CCc2[n-]n3c(nc4c(c3=O)CCCC4)c2C1 ZINC000219780620 290252777 /nfs/dbraw/zinc/25/27/77/290252777.db2.gz JSJLDYYQBVIYLJ-UHFFFAOYSA-N -1 3 258.325 0.889 40 0 CCABHM O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1[O-] ZINC000217415379 304687332 /nfs/dbraw/zinc/68/73/32/304687332.db2.gz NUVUTJQEYSAZIO-IONNQARKSA-N -1 3 268.294 0.087 40 0 CCABHM Cc1nc(C)c(CC(=O)NC[C@H]2CCCO2)c(=O)[n-]1 ZINC000019937392 348073781 /nfs/dbraw/zinc/07/37/81/348073781.db2.gz DCATVUGZOFRICM-SNVBAGLBSA-N -1 3 265.313 0.224 40 0 CCABHM Nc1cc(=O)[n-]c(CCN2C(=O)c3ccccc3C2=O)n1 ZINC000225324954 352002402 /nfs/dbraw/zinc/00/24/02/352002402.db2.gz BXPGICHOPHNBMI-UHFFFAOYSA-N -1 3 284.275 0.191 40 0 CCABHM Cc1nc([C@@H]2COCCN2Cc2c[nH]cn2)cc(=O)[n-]1 ZINC000257230870 190015921 /nfs/dbraw/zinc/01/59/21/190015921.db2.gz GEGIBIWGKZOLHT-LBPRGKRZSA-N -1 3 275.312 0.787 40 0 CCABHM Cc1nc([C@@H]2COCCN2Cc2cnc[nH]2)cc(=O)[n-]1 ZINC000257230870 190015922 /nfs/dbraw/zinc/01/59/22/190015922.db2.gz GEGIBIWGKZOLHT-LBPRGKRZSA-N -1 3 275.312 0.787 40 0 CCABHM Cc1c[nH]c([C@@H]2CN(C(=O)c3cnc[n-]c3=O)CCO2)n1 ZINC000257224805 190015201 /nfs/dbraw/zinc/01/52/01/190015201.db2.gz FDKOSVJRVFFMCP-JTQLQIEISA-N -1 3 289.295 0.427 40 0 CCABHM O=C([O-])COc1ccc(Cl)cc1CNCCO ZINC000062717120 256723442 /nfs/dbraw/zinc/72/34/42/256723442.db2.gz LWPYIFZCSDCDGA-UHFFFAOYSA-N -1 3 259.689 0.885 40 0 CCABHM COc1ccc(NC(=O)C(=S)[N-]N2CCOCC2)cc1 ZINC000020249121 171102137 /nfs/dbraw/zinc/10/21/37/171102137.db2.gz GDPTVYGGMAASPX-UHFFFAOYSA-N -1 3 295.364 0.798 40 0 CCABHM NCC(=O)N1CCC[C@H]1c1nccnc1[N-]c1ncccn1 ZINC000072367523 176381868 /nfs/dbraw/zinc/38/18/68/176381868.db2.gz PWXILCCYNLXMSR-JTQLQIEISA-N -1 3 299.338 0.632 40 0 CCABHM CN(C)CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000005719547 289165200 /nfs/dbraw/zinc/16/52/00/289165200.db2.gz CWALOFVVNJBARB-VLEAKVRGSA-N -1 3 253.298 0.614 40 0 CCABHM Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnc[n-]c2=O)n1 ZINC000257260373 301025255 /nfs/dbraw/zinc/02/52/55/301025255.db2.gz LCOIGGZFZZWNPB-SNVBAGLBSA-N -1 3 289.295 0.427 40 0 CCABHM COC(=O)Cc1cc(O)c(C(=O)OC)c([O-])c1C(=O)OC ZINC000001728895 347961625 /nfs/dbraw/zinc/96/16/25/347961625.db2.gz LJNREXHVXGSNPW-UHFFFAOYSA-N -1 3 298.247 0.387 40 0 CCABHM [NH3+][C@@H](CC(=O)[N-]C(=O)OCc1ccccc1)C(=O)[O-] ZINC000001722757 347961702 /nfs/dbraw/zinc/96/17/02/347961702.db2.gz WZVYYIARSVMVEE-VIFPVBQESA-N -1 3 266.253 0.241 40 0 CCABHM CCN1CCN(c2nc(C(F)(F)F)cc(=O)[n-]2)CC1 ZINC000013639763 348028171 /nfs/dbraw/zinc/02/81/71/348028171.db2.gz ZWYTZPDMHYYSCX-UHFFFAOYSA-N -1 3 276.262 0.931 40 0 CCABHM CN1CCN(C(=O)c2c[n-]c3ccccc3c2=O)CC1 ZINC000070286502 348882860 /nfs/dbraw/zinc/88/28/60/348882860.db2.gz MJYFKZWKNVRTBN-UHFFFAOYSA-N -1 3 271.320 0.916 40 0 CCABHM Cc1nc([C@@H]2COCCN2Cc2ccnn2C)cc(=O)[n-]1 ZINC000257235932 190017154 /nfs/dbraw/zinc/01/71/54/190017154.db2.gz HACLMAURCLYNOA-ZDUSSCGKSA-N -1 3 289.339 0.798 40 0 CCABHM Nc1nc(C(=O)N(CCO)C2CCCCC2)cc(=O)[n-]1 ZINC000257246435 190018953 /nfs/dbraw/zinc/01/89/53/190018953.db2.gz IUCMGCWCOPBMME-UHFFFAOYSA-N -1 3 280.328 0.532 40 0 CCABHM O=C1c2ccccc2[C@]2([O-])OC(=O)[C@H]3CCCN3N12 ZINC000001707683 388754784 /nfs/dbraw/zinc/75/47/84/388754784.db2.gz NMDDAIMQDGFEGR-MFKMUULPSA-N -1 3 260.249 0.181 40 0 CCABHM CCOc1cccc(CNCCO)c1OCC(=O)[O-] ZINC000062716964 388938999 /nfs/dbraw/zinc/93/89/99/388938999.db2.gz DXHIPJBAGQLQQH-UHFFFAOYSA-N -1 3 269.297 0.631 40 0 CCABHM Cc1nc([C@@H]2CCCN2S(C)(=O)=O)cc(=O)[n-]1 ZINC000072357115 176376473 /nfs/dbraw/zinc/37/64/73/176376473.db2.gz HLJWDZKRQALDPR-VIFPVBQESA-N -1 3 257.315 0.175 40 0 CCABHM CC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100769454 349659428 /nfs/dbraw/zinc/65/94/28/349659428.db2.gz HCIRGBSRLDMWIV-AXFHLTTASA-N -1 3 256.346 0.977 40 0 CCABHM O=c1[n-]c(=O)c(NC(=S)Nc2ccccc2)c[nH]1 ZINC000028047507 348104665 /nfs/dbraw/zinc/10/46/65/348104665.db2.gz QSPUQCDJZNNLDY-UHFFFAOYSA-N -1 3 262.294 0.872 40 0 CCABHM CCOC(=O)N1CCN(c2nc(COC)cc(=O)[n-]2)CC1 ZINC000022448348 348081784 /nfs/dbraw/zinc/08/17/84/348081784.db2.gz NNOQBYZEWVRNEQ-UHFFFAOYSA-N -1 3 296.327 0.195 40 0 CCABHM CS(=O)(=O)[N-]c1ccc(C(=O)NCCCO)cc1 ZINC000035114698 348157076 /nfs/dbraw/zinc/15/70/76/348157076.db2.gz WPKWRAKSTSCJJW-UHFFFAOYSA-N -1 3 272.326 0.170 40 0 CCABHM Cc1nc([C@H]2COCCN2Cc2c[nH]cn2)cc(=O)[n-]1 ZINC000257230869 190016008 /nfs/dbraw/zinc/01/60/08/190016008.db2.gz GEGIBIWGKZOLHT-GFCCVEGCSA-N -1 3 275.312 0.787 40 0 CCABHM Cc1nc([C@H]2COCCN2Cc2cnc[nH]2)cc(=O)[n-]1 ZINC000257230869 190016009 /nfs/dbraw/zinc/01/60/09/190016009.db2.gz GEGIBIWGKZOLHT-GFCCVEGCSA-N -1 3 275.312 0.787 40 0 CCABHM Cc1nc([C@H]2CN(Cc3nccn3C)CCO2)cc(=O)[n-]1 ZINC000257219314 190014192 /nfs/dbraw/zinc/01/41/92/190014192.db2.gz DGJQROMQBAAXHQ-GFCCVEGCSA-N -1 3 289.339 0.798 40 0 CCABHM COc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257218579 190014243 /nfs/dbraw/zinc/01/42/43/190014243.db2.gz DDPORFBDJYFPQF-NQBHXWOUSA-N -1 3 281.308 0.405 40 0 CCABHM CCOCC(=O)N1CCOC[C@H]1c1cc(=O)[n-]c(C)n1 ZINC000257218103 286023096 /nfs/dbraw/zinc/02/30/96/286023096.db2.gz DBXCTUNMAVIQNU-NSHDSACASA-N -1 3 281.312 0.427 40 0 CCABHM CC[C@@H](C)OC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000040166692 174198107 /nfs/dbraw/zinc/19/81/07/174198107.db2.gz GWCNNTWOFQVTGP-SFYZADRCSA-N -1 3 251.373 0.863 40 0 CCABHM CC[C@@H](C)OC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000040166690 174198175 /nfs/dbraw/zinc/19/81/75/174198175.db2.gz GWCNNTWOFQVTGP-HTQZYQBOSA-N -1 3 251.373 0.863 40 0 CCABHM CCCOC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000040166719 174198414 /nfs/dbraw/zinc/19/84/14/174198414.db2.gz ZXTVWJHNFVUSHI-MRVPVSSYSA-N -1 3 251.373 0.722 40 0 CCABHM CN(C)CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000005719546 289164908 /nfs/dbraw/zinc/16/49/08/289164908.db2.gz CWALOFVVNJBARB-ZRUFSTJUSA-N -1 3 253.298 0.614 40 0 CCABHM Cc1ccn(CC(=O)N2NC=C[C@]2([O-])C(F)(F)F)n1 ZINC000006789899 302256795 /nfs/dbraw/zinc/25/67/95/302256795.db2.gz OOEAKCQFEGOMRQ-VIFPVBQESA-N -1 3 276.218 0.661 40 0 CCABHM C[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1O ZINC000936069008 649294983 /nfs/dbraw/zinc/29/49/83/649294983.db2.gz DGWQICKHPKQGAI-UBKIQSJTSA-N -1 3 280.202 0.636 40 0 CCABHM CCOC(=O)[C@@H](Cc1ccc([O-])c(C=O)c1)NC(C)=O ZINC000001611147 347957691 /nfs/dbraw/zinc/95/76/91/347957691.db2.gz ALJORACUFOPPRC-GFCCVEGCSA-N -1 3 279.292 0.815 40 0 CCABHM CCOc1ccccc1C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000004487590 347995477 /nfs/dbraw/zinc/99/54/77/347995477.db2.gz WCHJGFUQMOVDHE-UHFFFAOYSA-N -1 3 275.264 0.714 40 0 CCABHM C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000019462722 348063145 /nfs/dbraw/zinc/06/31/45/348063145.db2.gz QLJKAEOXWVZMMB-GMTAPVOTSA-N -1 3 290.367 0.808 40 0 CCABHM O=c1ccc(S(=O)(=O)[N-]Cc2ccco2)c[nH]1 ZINC000036828720 348172549 /nfs/dbraw/zinc/17/25/49/348172549.db2.gz KHIVXOHIIFYINE-UHFFFAOYSA-N -1 3 254.267 0.446 40 0 CCABHM CN(C)c1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760375 351961591 /nfs/dbraw/zinc/96/15/91/351961591.db2.gz MSQZFEJMBIPTOI-NSHDSACASA-N -1 3 290.327 0.051 40 0 CCABHM CCc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761278 351962170 /nfs/dbraw/zinc/96/21/70/351962170.db2.gz SARVWZWFGFAWES-LLVKDONJSA-N -1 3 275.312 0.548 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(Cc2c[nH]cn2)C1 ZINC000257316350 190033129 /nfs/dbraw/zinc/03/31/29/190033129.db2.gz VFENRTOQLIPQNS-SECBINFHSA-N -1 3 295.368 0.526 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(Cc2c[nH]cn2)C1 ZINC000257316350 190033130 /nfs/dbraw/zinc/03/31/30/190033130.db2.gz VFENRTOQLIPQNS-SECBINFHSA-N -1 3 295.368 0.526 40 0 CCABHM COCCNC(=O)C[C@@H](NCc1ccccc1)C(=O)[O-] ZINC000408729338 389375876 /nfs/dbraw/zinc/37/58/76/389375876.db2.gz DQTRXBZBRMNTMX-GFCCVEGCSA-N -1 3 280.324 0.382 40 0 CCABHM COc1cc(C=O)ccc1OC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000008470926 170337155 /nfs/dbraw/zinc/33/71/55/170337155.db2.gz SDTHSEGLDNDNGY-QMMMGPOBSA-N -1 3 292.247 0.011 40 0 CCABHM COc1ccc([C@@H](N)[C@@](C)(C(N)=O)C(=O)[O-])cc1OC ZINC000071613722 176233229 /nfs/dbraw/zinc/23/32/29/176233229.db2.gz HCQZADCBLHCTML-MFKMUULPSA-N -1 3 282.296 0.280 40 0 CCABHM NC(=O)CN1CCC[C@H]1c1cncc([N-]c2ncccn2)n1 ZINC000072383070 176388203 /nfs/dbraw/zinc/38/82/03/176388203.db2.gz LIIYJDKTHANGFY-NSHDSACASA-N -1 3 299.338 0.632 40 0 CCABHM Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CC(=O)[O-])ccc12 ZINC000098092193 544555962 /nfs/dbraw/zinc/55/59/62/544555962.db2.gz AAGPGZSFBVEQMU-SNVBAGLBSA-N -1 3 290.275 0.842 40 0 CCABHM CCOC(=O)C[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000005716991 326816912 /nfs/dbraw/zinc/81/69/12/326816912.db2.gz MOOYUXURIHQXOJ-CYBMUJFWSA-N -1 3 262.265 0.675 40 0 CCABHM CCOc1ccc(NN2C(=O)[N-]C(=O)C2N)cc1 ZINC000000033922 347936557 /nfs/dbraw/zinc/93/65/57/347936557.db2.gz SGTPSQLYPZHVSD-UHFFFAOYSA-N -1 3 250.258 0.738 40 0 CCABHM O=C(Nc1c[nH]c(=O)[n-]c1=O)OCc1ccccc1 ZINC000001575634 347957148 /nfs/dbraw/zinc/95/71/48/347957148.db2.gz ARHNFHCCNUXJIK-UHFFFAOYSA-N -1 3 261.237 0.812 40 0 CCABHM O=C([O-])c1ccc(CNCCCN2CCOCC2)o1 ZINC000019797655 348070107 /nfs/dbraw/zinc/07/01/07/348070107.db2.gz ZHLBOZAAGAFELO-UHFFFAOYSA-N -1 3 268.313 0.790 40 0 CCABHM O=C(NCc1cc(=O)[n-]c(N2CCCC2)n1)C1CC1 ZINC000019291974 348059095 /nfs/dbraw/zinc/05/90/95/348059095.db2.gz CUYUCBRHTLQRJF-UHFFFAOYSA-N -1 3 262.313 0.396 40 0 CCABHM CSCC[C@@H](N)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000001605258 169724131 /nfs/dbraw/zinc/72/41/31/169724131.db2.gz ZYTPOUNUXRBYGW-SFYZADRCSA-N -1 3 280.415 0.389 40 0 endogenous,in-man CCABHM COC(OC)[C@]1(CCc2ccccc2)NC(=O)[N-]C1=O ZINC000002044114 292081582 /nfs/dbraw/zinc/08/15/82/292081582.db2.gz YIZCBUNMCOAVPD-CQSZACIVSA-N -1 3 278.308 0.816 40 0 CCABHM Cc1cccc(C)c1NS(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000005329149 170086395 /nfs/dbraw/zinc/08/63/95/170086395.db2.gz DBIQKYDNVCVKPR-UHFFFAOYSA-N -1 3 295.320 0.481 40 0 CCABHM CCc1cccc2c(=O)c(C(=O)NCCO)c[n-]c12 ZINC000035289166 172105882 /nfs/dbraw/zinc/10/58/82/172105882.db2.gz VQRGXUVRLIBSMX-UHFFFAOYSA-N -1 3 260.293 0.813 40 0 CCABHM CC(=O)N1CCN(CC(=O)[O-])C[C@@H]1c1ccccc1 ZINC000257312157 278040303 /nfs/dbraw/zinc/04/03/03/278040303.db2.gz UMSBBEGMRJXAOC-CYBMUJFWSA-N -1 3 262.309 0.976 40 0 CCABHM O=S1(=O)C[C@@H]2NC(=S)N(c3ccccc3[O-])[C@H]2C1 ZINC000217415129 304796332 /nfs/dbraw/zinc/79/63/32/304796332.db2.gz GVLKYQXLIOABSH-CBAPKCEASA-N -1 3 284.362 0.252 40 0 CCABHM Cc1nc(N(C)CC(=O)[O-])cc(N2CCOCC2)n1 ZINC000217509160 567172763 /nfs/dbraw/zinc/17/27/63/567172763.db2.gz GIOISTIXQVSNSH-UHFFFAOYSA-N -1 3 266.301 0.142 40 0 CCABHM Cn1c(=O)cc([O-])c2c(=O)n(Cc3ccccc3)cnc21 ZINC000103717185 349703848 /nfs/dbraw/zinc/70/38/48/349703848.db2.gz SKSBXBYOMRAQMU-UHFFFAOYSA-N -1 3 283.287 0.849 40 0 CCABHM Cc1nc(C)c(CC(=O)NCc2nccn2C)c(=O)[n-]1 ZINC000019579153 348065689 /nfs/dbraw/zinc/06/56/89/348065689.db2.gz ZTOOCQPMSLQZBP-UHFFFAOYSA-N -1 3 275.312 0.391 40 0 CCABHM CSc1ncc(CN[C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218769120 351961807 /nfs/dbraw/zinc/96/18/07/351961807.db2.gz HRJHZOGIXKFYHV-HTRCEHHLSA-N -1 3 257.315 0.122 40 0 CCABHM CSCC[C@@H](NCc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218769853 351962182 /nfs/dbraw/zinc/96/21/82/351962182.db2.gz RQSAKCJETIAQNW-SNVBAGLBSA-N -1 3 284.385 0.839 40 0 CCABHM CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)[O-] ZINC000008300510 388764690 /nfs/dbraw/zinc/76/46/90/388764690.db2.gz BGRIBUMYEYCVLW-SDDRHHMPSA-N -1 3 284.356 0.324 40 0 biogenic,in-vitro CCABHM COc1cc(CNCCOCCO)ccc1OCC(=O)[O-] ZINC000062716911 388938676 /nfs/dbraw/zinc/93/86/76/388938676.db2.gz UWEYEGOMDKSSQY-UHFFFAOYSA-N -1 3 299.323 0.257 40 0 CCABHM COc1cccc2c(=O)c(C(=O)NCCO)c[n-]c12 ZINC000035289332 172106041 /nfs/dbraw/zinc/10/60/41/172106041.db2.gz ZLBKBQODMOQKRP-UHFFFAOYSA-N -1 3 262.265 0.259 40 0 CCABHM N[C@@]1(C(=O)[O-])CCN(C(=O)OCc2ccccc2)C1 ZINC000039952251 174177062 /nfs/dbraw/zinc/17/70/62/174177062.db2.gz UBVGVSVKBDKJFJ-ZDUSSCGKSA-N -1 3 264.281 0.811 40 0 CCABHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000002556667 347969098 /nfs/dbraw/zinc/96/90/98/347969098.db2.gz QJKMCQRFHJRIPU-XDTLVQLUSA-N -1 3 294.351 0.878 40 0 endogenous,in-vitro CCABHM CC(C)Cc1c(N)nc(NCCC[C@@H]([NH3+])C(=O)[O-])[n-]c1=O ZINC000004633117 347999418 /nfs/dbraw/zinc/99/94/18/347999418.db2.gz BVEJPIWWMOWUNG-SECBINFHSA-N -1 3 297.359 0.155 40 0 CCABHM O=c1cc(CC[C@@H]2CN(c3cnccn3)CCO2)nc[n-]1 ZINC000257265490 352552051 /nfs/dbraw/zinc/55/20/51/352552051.db2.gz LYWGLAVXNGHFCJ-GFCCVEGCSA-N -1 3 287.323 0.810 40 0 CCABHM Cc1cc(N2CC(c3cc(=O)[n-]c(N)n3)C2)ncn1 ZINC000257212964 190013205 /nfs/dbraw/zinc/01/32/05/190013205.db2.gz CFPRMXHRUKUYFH-UHFFFAOYSA-N -1 3 258.285 0.467 40 0 CCABHM CN1CCN(c2nc(C(C)(C)C)cc(=O)[n-]2)CC1 ZINC000013639759 388787213 /nfs/dbraw/zinc/78/72/13/388787213.db2.gz GNVKUGSJAQQSMC-UHFFFAOYSA-N -1 3 250.346 0.819 40 0 CCABHM O=C([O-])Cn1cc(CNCCOCCO)c2ccccc21 ZINC000062717178 388939604 /nfs/dbraw/zinc/93/96/04/388939604.db2.gz NSJLIFMYJQPSAA-UHFFFAOYSA-N -1 3 292.335 0.824 40 0 CCABHM Cc1nc(N2CCCN(C)CC2)ncc1C(=O)[O-] ZINC000096511726 389062723 /nfs/dbraw/zinc/06/27/23/389062723.db2.gz CPLRSBGDMSDMBQ-UHFFFAOYSA-N -1 3 250.302 0.625 40 0 CCABHM O=C(NCCC1=CNC([O-])=N[C@H]1O)NC1CCCCC1 ZINC000225222752 389145346 /nfs/dbraw/zinc/14/53/46/389145346.db2.gz YUMIXUCBLUGPOR-NSHDSACASA-N -1 3 282.344 0.728 40 0 CCABHM COc1ccc2c(c1OC)[C@@H]1CN(C)C[C@@]1(C(=O)[O-])NC2 ZINC000225609421 389145973 /nfs/dbraw/zinc/14/59/73/389145973.db2.gz KEULVJXPNSHRRC-ZUZCIYMTSA-N -1 3 292.335 0.659 40 0 CCABHM N[C@]1(C(=O)[O-])CCN(C(=O)OCc2ccccc2)C1 ZINC000039952250 174176859 /nfs/dbraw/zinc/17/68/59/174176859.db2.gz UBVGVSVKBDKJFJ-CYBMUJFWSA-N -1 3 264.281 0.811 40 0 CCABHM Cc1nc(C[N-]S(=O)(=O)c2ccccc2)no1 ZINC000107539598 534388423 /nfs/dbraw/zinc/38/84/23/534388423.db2.gz KMQNXMZDNVBDMF-UHFFFAOYSA-N -1 3 253.283 0.857 40 0 CCABHM CC(C)[C@@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100782617 349659475 /nfs/dbraw/zinc/65/94/75/349659475.db2.gz HCIRGBSRLDMWIV-OUAUKWLOSA-N -1 3 256.346 0.977 40 0 CCABHM CCc1ccc(-c2nnn(Cc3nnn[n-]3)n2)cc1 ZINC000004374823 347994675 /nfs/dbraw/zinc/99/46/75/347994675.db2.gz AGZQPXOKARTYDZ-UHFFFAOYSA-N -1 3 256.273 0.464 40 0 CCABHM Nc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)CC2 ZINC000006383023 348004650 /nfs/dbraw/zinc/00/46/50/348004650.db2.gz LLTVQQOAWCNPMD-UHFFFAOYSA-N -1 3 256.309 0.910 40 0 CCABHM CCCCNc1ncc(CN[C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767298 351962240 /nfs/dbraw/zinc/96/22/40/351962240.db2.gz DJIJAFKMVXJROD-KOLCDFICSA-N -1 3 282.344 0.612 40 0 CCABHM Cc1nc([C@@H]2CN(Cc3nccn3C)CCO2)cc(=O)[n-]1 ZINC000257219315 190014088 /nfs/dbraw/zinc/01/40/88/190014088.db2.gz DGJQROMQBAAXHQ-LBPRGKRZSA-N -1 3 289.339 0.798 40 0 CCABHM CC(C)COC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000040166717 388851285 /nfs/dbraw/zinc/85/12/85/388851285.db2.gz LVRSOOJVEUDJHR-SECBINFHSA-N -1 3 265.400 0.968 40 0 CCABHM Cc1cc(=O)[n-]c(C2CN(C(=O)c3ccn(C)n3)C2)n1 ZINC000072385779 176390387 /nfs/dbraw/zinc/39/03/87/176390387.db2.gz IPUUNCKEBIJASA-UHFFFAOYSA-N -1 3 273.296 0.051 40 0 CCABHM CC(=O)N1CCN(CC(=O)[O-])C[C@H]1c1ccccc1 ZINC000257312158 278040396 /nfs/dbraw/zinc/04/03/96/278040396.db2.gz UMSBBEGMRJXAOC-ZDUSSCGKSA-N -1 3 262.309 0.976 40 0 CCABHM CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002508273 347968373 /nfs/dbraw/zinc/96/83/73/347968373.db2.gz MPDOETDMJHDGGV-QWRGUYRKSA-N -1 3 266.297 0.241 40 0 CCABHM Cc1cc(=O)[n-]c([C@@H]2CN(Cc3c[nH]cn3)CCO2)n1 ZINC000257269953 190024132 /nfs/dbraw/zinc/02/41/32/190024132.db2.gz MSCYRGYUQDYPLR-NSHDSACASA-N -1 3 275.312 0.787 40 0 CCABHM Cc1cc(=O)[n-]c([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257269953 190024133 /nfs/dbraw/zinc/02/41/33/190024133.db2.gz MSCYRGYUQDYPLR-NSHDSACASA-N -1 3 275.312 0.787 40 0 CCABHM O=C([O-])COc1ccc(CNCCN2CCOCC2)cc1 ZINC000062716802 256723047 /nfs/dbraw/zinc/72/30/47/256723047.db2.gz ZBMQRHLFCAITNY-UHFFFAOYSA-N -1 3 294.351 0.572 40 0 CCABHM O=S1(=O)C=C[C@H]([N-]C(=S)OCCCCCCO)C1 ZINC000040167915 388851060 /nfs/dbraw/zinc/85/10/60/388851060.db2.gz HHONQWBIGDVUNC-JTQLQIEISA-N -1 3 293.410 0.741 40 0 CCABHM COc1ccc2c(c1OC)[C@H]1CN(C)C[C@]1(C(=O)[O-])NC2 ZINC000217674530 389134930 /nfs/dbraw/zinc/13/49/30/389134930.db2.gz KEULVJXPNSHRRC-BMIGLBTASA-N -1 3 292.335 0.659 40 0 CCABHM C[C@@H]1C[C@H]1C(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072398496 176397003 /nfs/dbraw/zinc/39/70/03/176397003.db2.gz QLJKAEOXWVZMMB-OUAUKWLOSA-N -1 3 290.367 0.808 40 0 CCABHM CN1CCc2nc(NC[C@H]3CCCO3)[n-]c(=O)c2C1 ZINC000072415037 176399905 /nfs/dbraw/zinc/39/99/05/176399905.db2.gz GWOZBHPMXCUDQM-SECBINFHSA-N -1 3 264.329 0.349 40 0 CCABHM O=C1c2ccccc2[C@@]2([O-])OC(=O)[C@H]3CCCCN3N12 ZINC000001707684 347960383 /nfs/dbraw/zinc/96/03/83/347960383.db2.gz SFECTOIPTKMXGH-BXUZGUMPSA-N -1 3 274.276 0.571 40 0 CCABHM Cc1noc(C[N-]S(=O)(=O)c2ccc(N)cc2)n1 ZINC000040347283 348232979 /nfs/dbraw/zinc/23/29/79/348232979.db2.gz CNSAMTSDXGGFLW-UHFFFAOYSA-N -1 3 268.298 0.439 40 0 CCABHM CNc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760493 351961907 /nfs/dbraw/zinc/96/19/07/351961907.db2.gz GGQDPNBTXXLOKR-JTQLQIEISA-N -1 3 276.300 0.027 40 0 CCABHM CCCNC(=O)c1c(=O)nc2ccc(C)cn2c1[O-] ZINC000226821819 352034444 /nfs/dbraw/zinc/03/44/44/352034444.db2.gz DXAGLAUVWKELDB-UHFFFAOYSA-N -1 3 261.281 0.848 40 0 CCABHM CCCNC(=O)c1c([O-])nc2ccc(C)cn2c1=O ZINC000226821819 352034450 /nfs/dbraw/zinc/03/44/50/352034450.db2.gz DXAGLAUVWKELDB-UHFFFAOYSA-N -1 3 261.281 0.848 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(Cc2ncc[nH]2)C1 ZINC000257311025 190032039 /nfs/dbraw/zinc/03/20/39/190032039.db2.gz UHPYWXUWAJFUNW-SECBINFHSA-N -1 3 295.368 0.526 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(Cc2ncc[nH]2)C1 ZINC000257311025 190032040 /nfs/dbraw/zinc/03/20/40/190032040.db2.gz UHPYWXUWAJFUNW-SECBINFHSA-N -1 3 295.368 0.526 40 0 CCABHM Cc1cc(=O)[n-]c([C@@H]2CN(C3CCN(C)CC3)CCO2)n1 ZINC000257321536 190033461 /nfs/dbraw/zinc/03/34/61/190033461.db2.gz WCBXWFLCDNVFKD-ZDUSSCGKSA-N -1 3 292.383 0.958 40 0 CCABHM CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccco1 ZINC000071979993 388959556 /nfs/dbraw/zinc/95/95/56/388959556.db2.gz NVLQAYGMTUFSRB-SNVBAGLBSA-N -1 3 294.307 0.627 40 0 CCABHM COC(OC)[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000001690524 169743319 /nfs/dbraw/zinc/74/33/19/169743319.db2.gz XQVJTXVVVSMTPU-GFCCVEGCSA-N -1 3 250.254 0.340 40 0 CCABHM Cc1ccn(CC(=O)N2NC=C[C@@]2([O-])C(F)(F)F)n1 ZINC000006789897 170243905 /nfs/dbraw/zinc/24/39/05/170243905.db2.gz OOEAKCQFEGOMRQ-SECBINFHSA-N -1 3 276.218 0.661 40 0 CCABHM CCS(=O)(=O)[N-]c1cccc(S(N)(=O)=O)c1 ZINC000040214805 174203960 /nfs/dbraw/zinc/20/39/60/174203960.db2.gz KVOFXOBTUOHTID-UHFFFAOYSA-N -1 3 264.328 0.096 40 0 CCABHM CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001590782 347958006 /nfs/dbraw/zinc/95/80/06/347958006.db2.gz MUFXDFWAJSPHIQ-TVYUQYBPSA-N -1 3 294.351 0.878 40 0 endogenous,in-man CCABHM CC(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000000182025 347941366 /nfs/dbraw/zinc/94/13/66/347941366.db2.gz LRIVUBUZQWQGRX-UHFFFAOYSA-N -1 3 288.263 0.274 40 0 CCABHM COCCc1nnc([N-]C(=O)c2nc[nH]n2)s1 ZINC000033580539 348147212 /nfs/dbraw/zinc/14/72/12/348147212.db2.gz MYKFCMRMURLPNG-UHFFFAOYSA-N -1 3 254.275 0.097 40 0 CCABHM CN(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000036406725 348166792 /nfs/dbraw/zinc/16/67/92/348166792.db2.gz VSFAUTHXTNQGIE-NSHDSACASA-N -1 3 266.297 0.928 40 0 CCABHM O=C([O-])[C@@H](CO)NCc1cnc(-c2ccccc2)nc1 ZINC000218766109 351961994 /nfs/dbraw/zinc/96/19/94/351961994.db2.gz HCIITKQYEFOYSA-GFCCVEGCSA-N -1 3 273.292 0.679 40 0 CCABHM COc1ccccc1C[C@@H](C(=O)[O-])N1CCN(C)CC1 ZINC000225146886 352000365 /nfs/dbraw/zinc/00/03/65/352000365.db2.gz OUVIFEPGJZAOKK-ZDUSSCGKSA-N -1 3 278.352 0.938 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(c2cnccn2)C1 ZINC000257223015 190014970 /nfs/dbraw/zinc/01/49/70/190014970.db2.gz DVNIHSXWTKCTII-SECBINFHSA-N -1 3 293.352 0.597 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(c2cnccn2)C1 ZINC000257223015 190014971 /nfs/dbraw/zinc/01/49/71/190014971.db2.gz DVNIHSXWTKCTII-SECBINFHSA-N -1 3 293.352 0.597 40 0 CCABHM CCOC([O-])=NC(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005352004 388762658 /nfs/dbraw/zinc/76/26/58/388762658.db2.gz WTRQEGQKYFCKGS-DMAGGPPCSA-N -1 3 253.254 0.457 40 0 CCABHM CCOC(=O)[N-]C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005352004 388762660 /nfs/dbraw/zinc/76/26/60/388762660.db2.gz WTRQEGQKYFCKGS-DMAGGPPCSA-N -1 3 253.254 0.457 40 0 CCABHM CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004899421 170037968 /nfs/dbraw/zinc/03/79/68/170037968.db2.gz JTULGEQUTVYWDK-QWRGUYRKSA-N -1 3 250.298 0.536 40 0 CCABHM CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)[O-])CC1 ZINC000022593034 171393299 /nfs/dbraw/zinc/39/32/99/171393299.db2.gz DTVOBTRFVFTMMJ-LBPRGKRZSA-N -1 3 292.339 0.111 40 0 CCABHM Cc1nc(C2CCN(C(=O)CN)CC2)cc(=O)[n-]1 ZINC000072361436 176377357 /nfs/dbraw/zinc/37/73/57/176377357.db2.gz RFPRBOHYABBDRO-UHFFFAOYSA-N -1 3 250.302 0.155 40 0 CCABHM CC(C)CC(=O)N1CC(c2cc(=O)[n-]c(N)n2)C1 ZINC000072361285 176377687 /nfs/dbraw/zinc/37/76/87/176377687.db2.gz VHVKQRCORUQCQD-UHFFFAOYSA-N -1 3 250.302 0.324 40 0 CCABHM NC(=O)CN1CCC[C@@H]1c1cncc([N-]c2ncccn2)n1 ZINC000072383071 176388238 /nfs/dbraw/zinc/38/82/38/176388238.db2.gz LIIYJDKTHANGFY-LLVKDONJSA-N -1 3 299.338 0.632 40 0 CCABHM C[C@@H]1C[C@@H]1C(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019495911 348063914 /nfs/dbraw/zinc/06/39/14/348063914.db2.gz AUVJBZKAHXGSMJ-KOLCDFICSA-N -1 3 276.340 0.642 40 0 CCABHM CSCC[C@@H](NCc1cnc(N)nc1)C(=O)[O-] ZINC000062717425 348669185 /nfs/dbraw/zinc/66/91/85/348669185.db2.gz RNDYWJKWVRWXRQ-MRVPVSSYSA-N -1 3 256.331 0.355 40 0 CCABHM COc1cc(CNC[C@@H](C)O)ccc1OCC(=O)[O-] ZINC000062716918 256721784 /nfs/dbraw/zinc/72/17/84/256721784.db2.gz MADJGZYDUZKDEL-SECBINFHSA-N -1 3 269.297 0.629 40 0 CCABHM O=C([O-])CN1CCO[C@H]2[C@H]1CC[C@H]2COc1ncccn1 ZINC000096250104 256834533 /nfs/dbraw/zinc/83/45/33/256834533.db2.gz SZOQXYYGRFYPCR-DMDPSCGWSA-N -1 3 293.323 0.419 40 0 CCABHM O=S1(=O)CC[C@H]([N-]C(=S)OCCCCCCO)C1 ZINC000040167918 388850742 /nfs/dbraw/zinc/85/07/42/388850742.db2.gz OBCUBKDLVAUJDP-JTQLQIEISA-N -1 3 295.426 0.617 40 0 CCABHM Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)[O-])ccc12 ZINC000002504631 169796548 /nfs/dbraw/zinc/79/65/48/169796548.db2.gz AAGPGZSFBVEQMU-JTQLQIEISA-N -1 3 290.275 0.842 40 0 CCABHM CCO[P@](=O)([N-]C(=S)N1CC1)NC=S ZINC000006350806 170194683 /nfs/dbraw/zinc/19/46/83/170194683.db2.gz KFEWGIGEWVRFCK-LBPRGKRZSA-N -1 3 253.289 0.868 40 0 CCABHM COc1ccc(C(N)=O)cc1[N-]S(=O)(=O)N(C)C ZINC000045929448 175387357 /nfs/dbraw/zinc/38/73/57/175387357.db2.gz KEGLAZVREKZSGD-UHFFFAOYSA-N -1 3 273.314 0.012 40 0 CCABHM CC1CCN(c2nc([C@H]3CC(=O)N(C)C3)cc(=O)[n-]2)CC1 ZINC000019497033 348063663 /nfs/dbraw/zinc/06/36/63/348063663.db2.gz HMKPCLQHYCQJKF-NSHDSACASA-N -1 3 290.367 0.952 40 0 CCABHM Cc1nc([C@@H]2COCCN2Cc2nccn2C)cc(=O)[n-]1 ZINC000257262656 190022388 /nfs/dbraw/zinc/02/23/88/190022388.db2.gz LMGRUOOCKACQMY-LBPRGKRZSA-N -1 3 289.339 0.798 40 0 CCABHM O=c1cccnn1CCC[N-]S(=O)(=O)c1cccs1 ZINC000023137441 388801468 /nfs/dbraw/zinc/80/14/68/388801468.db2.gz PRRANOFGTHKRJV-UHFFFAOYSA-N -1 3 299.377 0.673 40 0 CCABHM COC(=O)c1ccccc1[N-]S(=O)(=O)N(C)C ZINC000005718157 170132848 /nfs/dbraw/zinc/13/28/48/170132848.db2.gz LGMXDTWSSHHBAQ-UHFFFAOYSA-N -1 3 258.299 0.692 40 0 CCABHM CCOC(=O)C1=C([O-])N=C2C1=NC(O)=C2C(=O)OCC ZINC000008616471 170342873 /nfs/dbraw/zinc/34/28/73/170342873.db2.gz BUUQJKGCGPBZFP-UHFFFAOYSA-N -1 3 280.236 0.561 40 0 CCABHM CC(C)OC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040166651 174198214 /nfs/dbraw/zinc/19/82/14/174198214.db2.gz ISOSXGZYCYZKKJ-VIFPVBQESA-N -1 3 251.373 0.863 40 0 CCABHM CCCOC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040166639 174198352 /nfs/dbraw/zinc/19/83/52/174198352.db2.gz IPTQMRNIFZECNZ-VIFPVBQESA-N -1 3 251.373 0.865 40 0 CCABHM Cc1cc(=O)[n-]c([C@H]2CCCN(CC(N)=O)C2)n1 ZINC000072361138 176377112 /nfs/dbraw/zinc/37/71/12/176377112.db2.gz HGAHXSHDRIJHJI-VIFPVBQESA-N -1 3 250.302 0.155 40 0 CCABHM CC(C)=C1N=C2[N-]C(=O)C[C@@H](C(=O)Nc3ccccc3)N2N1 ZINC000010152833 275866754 /nfs/dbraw/zinc/86/67/54/275866754.db2.gz RTMIWPMOBHYCDF-NSHDSACASA-N -1 3 299.334 0.941 40 0 CCABHM Cc1cc(=O)[n-]c([C@]2(C)CCCN2CC(N)=O)n1 ZINC000257237918 301375419 /nfs/dbraw/zinc/37/54/19/301375419.db2.gz HIUAKFDCFNCVMG-LBPRGKRZSA-N -1 3 250.302 0.287 40 0 CCABHM Cc1nc([C@H]2CCCCN2S(C)(=O)=O)cc(=O)[n-]1 ZINC000072381687 302640921 /nfs/dbraw/zinc/64/09/21/302640921.db2.gz NWRUVTHSZNMGTA-SNVBAGLBSA-N -1 3 271.342 0.565 40 0 CCABHM COc1cccc(NC(=O)C([O-])=C2C=CCS2(=O)=O)c1 ZINC000001630087 347958692 /nfs/dbraw/zinc/95/86/92/347958692.db2.gz MESIDFREBTYVKL-NSHDSACASA-N -1 3 295.316 0.556 40 0 CCABHM CC(=O)OC[C@@H]1C=C[C@H](n2cnc3c2nc[n-]c3=O)O1 ZINC000038273739 348226949 /nfs/dbraw/zinc/22/69/49/348226949.db2.gz GPXQOAZINYNULZ-DTWKUNHWSA-N -1 3 276.252 0.136 40 0 CCABHM C[C@@H](NCc1cnc(N2CCCC2)nc1)C(=O)[O-] ZINC000062717839 348669083 /nfs/dbraw/zinc/66/90/83/348669083.db2.gz DUCCQYDCQLPMQX-SECBINFHSA-N -1 3 250.302 0.640 40 0 CCABHM CC[NH2+][C@@H](CC(=O)Nc1ccccc1[O-])C(=O)[O-] ZINC000065090332 348706631 /nfs/dbraw/zinc/70/66/31/348706631.db2.gz CCFMWSIWQIELPA-VIFPVBQESA-N -1 3 252.270 0.784 40 0 CCABHM COCCCNC(=O)c1c(=O)nc2c(C)cccn2c1[O-] ZINC000164569011 350781169 /nfs/dbraw/zinc/78/11/69/350781169.db2.gz FPNOLLWPBFFEEY-UHFFFAOYSA-N -1 3 291.307 0.475 40 0 CCABHM COCCCNC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000164569011 350781178 /nfs/dbraw/zinc/78/11/78/350781178.db2.gz FPNOLLWPBFFEEY-UHFFFAOYSA-N -1 3 291.307 0.475 40 0 CCABHM CSc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761587 351962200 /nfs/dbraw/zinc/96/22/00/351962200.db2.gz AIQYEBRXQJNBJI-SNVBAGLBSA-N -1 3 293.352 0.707 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(C2CCOCC2)C1 ZINC000257286613 190027189 /nfs/dbraw/zinc/02/71/89/190027189.db2.gz PMFRMOOYDDLLPL-JTQLQIEISA-N -1 3 299.396 0.782 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(C2CCOCC2)C1 ZINC000257286613 190027190 /nfs/dbraw/zinc/02/71/90/190027190.db2.gz PMFRMOOYDDLLPL-JTQLQIEISA-N -1 3 299.396 0.782 40 0 CCABHM COc1ccc([C@@]2(C(OC)OC)NC(=O)[N-]C2=O)cc1 ZINC000001690528 347960841 /nfs/dbraw/zinc/96/08/41/347960841.db2.gz SAVVEBXYOJLCSV-CYBMUJFWSA-N -1 3 280.280 0.349 40 0 CCABHM [O-]c1csc(NNC(=S)Nc2ccc(O)cc2)n1 ZINC000015057113 348038435 /nfs/dbraw/zinc/03/84/35/348038435.db2.gz UBQDQSMUDRXATC-UHFFFAOYSA-N -1 3 282.350 0.813 40 0 CCABHM CCCc1c(COC)nc(N2CCN(C)CC2)[n-]c1=O ZINC000022448476 348082245 /nfs/dbraw/zinc/08/22/45/348082245.db2.gz ABMWADGADUDXRL-UHFFFAOYSA-N -1 3 280.372 0.621 40 0 CCABHM Cc1ccn2c(c1)nc(=O)c(C(=O)NC(C)C)c2[O-] ZINC000164573898 350781020 /nfs/dbraw/zinc/78/10/20/350781020.db2.gz DJPBLNZDVSVXPU-UHFFFAOYSA-N -1 3 261.281 0.847 40 0 CCABHM Cc1ccn2c(c1)nc([O-])c(C(=O)NC(C)C)c2=O ZINC000164573898 350781021 /nfs/dbraw/zinc/78/10/21/350781021.db2.gz DJPBLNZDVSVXPU-UHFFFAOYSA-N -1 3 261.281 0.847 40 0 CCABHM CCCNc1ncc(CN[C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767211 351961751 /nfs/dbraw/zinc/96/17/51/351961751.db2.gz YSICXIDXQXGFPR-WPRPVWTQSA-N -1 3 268.317 0.222 40 0 CCABHM O=c1cc(CC[C@H]2CN(Cc3cc[nH]n3)CCO2)nc[n-]1 ZINC000257313261 190031626 /nfs/dbraw/zinc/03/16/26/190031626.db2.gz UROOBSKEQKVLBK-ZDUSSCGKSA-N -1 3 289.339 0.739 40 0 CCABHM Cc1nc([C@@H]2CN(Cc3cnn(C)c3)CCO2)cc(=O)[n-]1 ZINC000257308152 190031000 /nfs/dbraw/zinc/03/10/00/190031000.db2.gz TVPYLAFSQWZTBQ-ZDUSSCGKSA-N -1 3 289.339 0.798 40 0 CCABHM CN1CCC[C@@](C)(c2[n-]ncc2S(C)(=O)=O)C1 ZINC000072388696 388961592 /nfs/dbraw/zinc/96/15/92/388961592.db2.gz LVMJHBNTHJLFEV-LLVKDONJSA-N -1 3 257.359 0.797 40 0 CCABHM CN1CCC[C@@](C)(c2n[n-]cc2S(C)(=O)=O)C1 ZINC000072388696 388961594 /nfs/dbraw/zinc/96/15/94/388961594.db2.gz LVMJHBNTHJLFEV-LLVKDONJSA-N -1 3 257.359 0.797 40 0 CCABHM Cc1nnsc1C(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000005239334 170078691 /nfs/dbraw/zinc/07/86/91/170078691.db2.gz FLJMKUWLNYERIE-UHFFFAOYSA-N -1 3 288.288 0.982 40 0 CCABHM CCOC(=O)[C@H](Cc1ccc([O-])c(C=O)c1)NC(C)=O ZINC000005833061 170145097 /nfs/dbraw/zinc/14/50/97/170145097.db2.gz ALJORACUFOPPRC-LBPRGKRZSA-N -1 3 279.292 0.815 40 0 CCABHM CCOc1cccc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)c1 ZINC000020177728 171042788 /nfs/dbraw/zinc/04/27/88/171042788.db2.gz IQBLWNYSWMLEPI-UHFFFAOYSA-N -1 3 275.264 0.714 40 0 CCABHM COCCCNC(=O)c1c(=O)nc2cc(C)ccn2c1[O-] ZINC000164574749 350780572 /nfs/dbraw/zinc/78/05/72/350780572.db2.gz BTSCBEKEUUPDGP-UHFFFAOYSA-N -1 3 291.307 0.475 40 0 CCABHM COCCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000164574749 350780578 /nfs/dbraw/zinc/78/05/78/350780578.db2.gz BTSCBEKEUUPDGP-UHFFFAOYSA-N -1 3 291.307 0.475 40 0 CCABHM CNc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760535 351961612 /nfs/dbraw/zinc/96/16/12/351961612.db2.gz GGQDPNBTXXLOKR-SNVBAGLBSA-N -1 3 276.300 0.027 40 0 CCABHM CCCCNc1ncc(CN[C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767333 351961631 /nfs/dbraw/zinc/96/16/31/351961631.db2.gz DJIJAFKMVXJROD-MWLCHTKSSA-N -1 3 282.344 0.612 40 0 CCABHM O=C([O-])[C@H](CO)NCc1cnc(-c2ccccc2)nc1 ZINC000218766139 351961700 /nfs/dbraw/zinc/96/17/00/351961700.db2.gz HCIITKQYEFOYSA-LBPRGKRZSA-N -1 3 273.292 0.679 40 0 CCABHM CC(C)Nc1ncc(CN[C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000225694145 352011281 /nfs/dbraw/zinc/01/12/81/352011281.db2.gz DNHDQYHOPYBCIV-WCBMZHEXSA-N -1 3 268.317 0.221 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(Cc2c[nH]cn2)C1 ZINC000257316351 190032922 /nfs/dbraw/zinc/03/29/22/190032922.db2.gz VFENRTOQLIPQNS-VIFPVBQESA-N -1 3 295.368 0.526 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(Cc2c[nH]cn2)C1 ZINC000257316351 190032923 /nfs/dbraw/zinc/03/29/23/190032923.db2.gz VFENRTOQLIPQNS-VIFPVBQESA-N -1 3 295.368 0.526 40 0 CCABHM Cc1nc([C@@H]2CN(Cc3cc[nH]n3)CCO2)cc(=O)[n-]1 ZINC000257321375 190033305 /nfs/dbraw/zinc/03/33/05/190033305.db2.gz WBKFGBHVJYCFHZ-LBPRGKRZSA-N -1 3 275.312 0.787 40 0 CCABHM O=C1c2ccccc2[C@]2([O-])OC(=O)[C@H]3CCCCN3N12 ZINC000005015071 388761015 /nfs/dbraw/zinc/76/10/15/388761015.db2.gz SFECTOIPTKMXGH-RISCZKNCSA-N -1 3 274.276 0.571 40 0 CCABHM CCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004762535 170013505 /nfs/dbraw/zinc/01/35/05/170013505.db2.gz OCWFPYVSNSNSFH-VXGBXAGGSA-N -1 3 264.325 0.926 40 0 CCABHM Nc1nc(NC2CCCCC2)c(NC=O)c(=O)[n-]1 ZINC000008615470 170342906 /nfs/dbraw/zinc/34/29/06/170342906.db2.gz VLQWTKWPSLJXRT-UHFFFAOYSA-N -1 3 251.290 0.665 40 0 CCABHM Cc1nc(C)c(CC(=O)NCc2ccco2)c(=O)[n-]1 ZINC000019937390 348074035 /nfs/dbraw/zinc/07/40/35/348074035.db2.gz AQVUZSJJKWHOIC-UHFFFAOYSA-N -1 3 261.281 0.839 40 0 CCABHM Cc1cccn2c([O-])c(C(=O)NC3CC3)c(=O)nc12 ZINC000226821781 352034619 /nfs/dbraw/zinc/03/46/19/352034619.db2.gz GVYXZFLEJXRFJF-UHFFFAOYSA-N -1 3 259.265 0.601 40 0 CCABHM Cc1cccn2c(=O)c(C(=O)NC3CC3)c([O-])nc12 ZINC000226821781 352034624 /nfs/dbraw/zinc/03/46/24/352034624.db2.gz GVYXZFLEJXRFJF-UHFFFAOYSA-N -1 3 259.265 0.601 40 0 CCABHM CC(C)c1cc(=O)[n-]c(N2CCN(CCO)CC2)n1 ZINC000024252066 535341368 /nfs/dbraw/zinc/34/13/68/535341368.db2.gz OWMRILPNYSVFLK-UHFFFAOYSA-N -1 3 266.345 0.008 40 0 CCABHM CN1CCN([N-]C(=S)C(=O)Nc2ccc(F)cc2)CC1 ZINC000005719732 170132643 /nfs/dbraw/zinc/13/26/43/170132643.db2.gz JBAAYKQRDNTSPH-UHFFFAOYSA-N -1 3 296.371 0.844 40 0 CCABHM COCCNC(=O)c1c[n-]c2ccc(OC)cc2c1=O ZINC000008716798 170348834 /nfs/dbraw/zinc/34/88/34/170348834.db2.gz SPGOPHOGFCMYIW-UHFFFAOYSA-N -1 3 276.292 0.913 40 0 CCABHM CCC(=O)N1CCC[C@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000072361308 176377833 /nfs/dbraw/zinc/37/78/33/176377833.db2.gz MENZOKBQFURLBA-QMMMGPOBSA-N -1 3 250.302 0.468 40 0 CCABHM O=c1oc(-c2ccc([O-])cc2)nn1CN1CCOCC1 ZINC000001717612 347961655 /nfs/dbraw/zinc/96/16/55/347961655.db2.gz KUVSIJNBIJIRPM-UHFFFAOYSA-N -1 3 277.280 0.499 40 0 CCABHM N[C@@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000018077829 348056189 /nfs/dbraw/zinc/05/61/89/348056189.db2.gz YUSIKYGFPXZCTH-VHSXEESVSA-N -1 3 294.332 0.464 40 0 CCABHM CSc1ncc(CN[C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218769257 351962021 /nfs/dbraw/zinc/96/20/21/351962021.db2.gz HRJHZOGIXKFYHV-POYBYMJQSA-N -1 3 257.315 0.122 40 0 CCABHM c1cnc([N-]c2cncc([C@H]3CNCCO3)n2)nc1 ZINC000257218875 190014158 /nfs/dbraw/zinc/01/41/58/190014158.db2.gz DERIOGHDMVZBIG-SNVBAGLBSA-N -1 3 258.285 0.671 40 0 CCABHM O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1[O-] ZINC000217415455 296397786 /nfs/dbraw/zinc/39/77/86/296397786.db2.gz NUVUTJQEYSAZIO-CBAPKCEASA-N -1 3 268.294 0.087 40 0 CCABHM COCCNCc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000062716908 388938654 /nfs/dbraw/zinc/93/86/54/388938654.db2.gz ULWMRBHQFWWGIT-UHFFFAOYSA-N -1 3 269.297 0.895 40 0 CCABHM Cc1nc([C@H]2CCCN2S(C)(=O)=O)cc(=O)[n-]1 ZINC000072357116 176376397 /nfs/dbraw/zinc/37/63/97/176376397.db2.gz HLJWDZKRQALDPR-SECBINFHSA-N -1 3 257.315 0.175 40 0 CCABHM Cc1nc(C2CCN(C(=O)c3cnccn3)CC2)cc(=O)[n-]1 ZINC000072363953 176378724 /nfs/dbraw/zinc/37/87/24/176378724.db2.gz OZLJJBALWWYVFE-UHFFFAOYSA-N -1 3 299.334 0.888 40 0 CCABHM O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1[O-] ZINC000217415538 304682906 /nfs/dbraw/zinc/68/29/06/304682906.db2.gz NUVUTJQEYSAZIO-VXNVDRBHSA-N -1 3 268.294 0.087 40 0 CCABHM O=C([O-])CN1CC2(C1)CCN(c1nccs1)C2 ZINC000096070943 185087575 /nfs/dbraw/zinc/08/75/75/185087575.db2.gz JRAUJAQHKOFOBZ-UHFFFAOYSA-N -1 3 253.327 0.740 40 0 CCABHM CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000002390925 347967052 /nfs/dbraw/zinc/96/70/52/347967052.db2.gz PYOHODCEOHCZBM-RYUDHWBXSA-N -1 3 296.392 0.879 40 0 endogenous,in-man CCABHM COCCN1C[C@@H](c2cc(=O)[n-]c(NC(C)C)n2)CC1=O ZINC000019450228 348062695 /nfs/dbraw/zinc/06/26/95/348062695.db2.gz JQTLLKRUOXFESP-JTQLQIEISA-N -1 3 294.355 0.553 40 0 CCABHM O=C(OCc1ccccc1)N1CC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000084796632 349328326 /nfs/dbraw/zinc/32/83/26/349328326.db2.gz SOYOOVPEOFHGHZ-AWEZNQCLSA-N -1 3 289.291 0.607 40 0 CCABHM Cc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761171 351962057 /nfs/dbraw/zinc/96/20/57/351962057.db2.gz LSNDKLCGJHSXSX-LLVKDONJSA-N -1 3 261.285 0.294 40 0 CCABHM Cc1nc([C@@H]2CN(c3ncccn3)CCO2)cc(=O)[n-]1 ZINC000257311739 352552745 /nfs/dbraw/zinc/55/27/45/352552745.db2.gz UKUMEWHZPIZWDH-NSHDSACASA-N -1 3 273.296 0.859 40 0 CCABHM COc1cccc(C[C@H](C(=O)[O-])N2CCN(C)CC2)c1 ZINC000057575208 388934416 /nfs/dbraw/zinc/93/44/16/388934416.db2.gz JVSYEYRZNIKLHC-CQSZACIVSA-N -1 3 278.352 0.938 40 0 CCABHM CN(C)[C@](C(=O)[O-])(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072210157 388959606 /nfs/dbraw/zinc/95/96/06/388959606.db2.gz CMDOSJWACNQRCU-GXTWGEPZSA-N -1 3 297.376 0.963 40 0 CCABHM CCCS(=O)(=O)[N-]c1cccc(S(N)(=O)=O)c1 ZINC000005652631 170123901 /nfs/dbraw/zinc/12/39/01/170123901.db2.gz SFIGJENMAANWBB-UHFFFAOYSA-N -1 3 278.355 0.486 40 0 CCABHM CC[C@H](C)OC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000040166691 174198295 /nfs/dbraw/zinc/19/82/95/174198295.db2.gz GWCNNTWOFQVTGP-JGVFFNPUSA-N -1 3 251.373 0.863 40 0 CCABHM CCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCCCC2)c1=O ZINC000222651900 544823297 /nfs/dbraw/zinc/82/32/97/544823297.db2.gz HTTGTUFOYGHWNP-UHFFFAOYSA-N -1 3 281.312 0.241 40 0 CCABHM O=c1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 ZINC000005642783 348002388 /nfs/dbraw/zinc/00/23/88/348002388.db2.gz OILOXGIUGAENRX-QMMMGPOBSA-N -1 3 280.305 0.049 40 0 CCABHM CCCCNc1ncc(CN[C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767373 351961650 /nfs/dbraw/zinc/96/16/50/351961650.db2.gz DJIJAFKMVXJROD-ONGXEEELSA-N -1 3 282.344 0.612 40 0 CCABHM CCCCNc1ncc(CN[C@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763850 351961841 /nfs/dbraw/zinc/96/18/41/351961841.db2.gz NTTIFIYCPRVWFR-SNVBAGLBSA-N -1 3 295.343 0.107 40 0 CCABHM COc1cccc(CNCCCO)c1OCC(=O)[O-] ZINC000062716954 388938978 /nfs/dbraw/zinc/93/89/78/388938978.db2.gz HNAZOSMPQCTPHF-UHFFFAOYSA-N -1 3 269.297 0.631 40 0 CCABHM CCCOC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040166638 174198281 /nfs/dbraw/zinc/19/82/81/174198281.db2.gz IPTQMRNIFZECNZ-SECBINFHSA-N -1 3 251.373 0.865 40 0 CCABHM Cc1cc(=O)[n-]c([C@@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072381682 301059632 /nfs/dbraw/zinc/05/96/32/301059632.db2.gz IAZDTUKAPKILJM-VIFPVBQESA-N -1 3 271.342 0.565 40 0 CCABHM N[C@@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000003129455 347977835 /nfs/dbraw/zinc/97/78/35/347977835.db2.gz YUSIKYGFPXZCTH-UWVGGRQHSA-N -1 3 294.332 0.464 40 0 CCABHM CCCC(=O)N1CC[C@@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000019501090 348063744 /nfs/dbraw/zinc/06/37/44/348063744.db2.gz HPTAMMBMTKCEST-SNVBAGLBSA-N -1 3 278.356 0.952 40 0 CCABHM COC[C@H](C)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937522 348073670 /nfs/dbraw/zinc/07/36/70/348073670.db2.gz FGNKWSLUIQMPGN-ZETCQYMHSA-N -1 3 253.302 0.080 40 0 CCABHM CCCNc1ncc(CN[C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767175 351961915 /nfs/dbraw/zinc/96/19/15/351961915.db2.gz YSICXIDXQXGFPR-PSASIEDQSA-N -1 3 268.317 0.222 40 0 CCABHM O=C(NCCC1=CNC([O-])=N[C@@H]1O)Nc1ccccc1 ZINC000225222017 352001101 /nfs/dbraw/zinc/00/11/01/352001101.db2.gz KDCQBIIXXYPVRG-LLVKDONJSA-N -1 3 276.296 0.918 40 0 CCABHM OC[C@H]1O[C@H](c2nc3c([n-]2)ncnc3Cl)C[C@@H]1O ZINC000228973386 352086609 /nfs/dbraw/zinc/08/66/09/352086609.db2.gz KJKLEZXDWNIDDY-HCWXCVPCSA-N -1 3 270.676 0.190 40 0 CCABHM Cc1nc([C@@H]2CN(Cc3cncn3C)CCO2)cc(=O)[n-]1 ZINC000257265576 190023132 /nfs/dbraw/zinc/02/31/32/190023132.db2.gz LZGARWHVGZWOIK-ZDUSSCGKSA-N -1 3 289.339 0.798 40 0 CCABHM O=S1(=O)[N-][C@@H]2CN(CC3CC3)C[C@@H]2Oc2ncccc21 ZINC000514289986 390466768 /nfs/dbraw/zinc/46/67/68/390466768.db2.gz QNIRPDUYMHSAMV-MNOVXSKESA-N -1 3 295.364 0.215 40 0 biogenic,in-vitro CCABHM CN1CCN([N-]C(=S)C(=O)Nc2ccccc2)CC1 ZINC000020220183 171082301 /nfs/dbraw/zinc/08/23/01/171082301.db2.gz KAHPRRBCGKGHHX-UHFFFAOYSA-N -1 3 278.381 0.705 40 0 CCABHM Cc1cc(=O)[n-]c([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 ZINC000072363969 176378969 /nfs/dbraw/zinc/37/89/69/176378969.db2.gz ONZPMPMXQJZQTB-NSHDSACASA-N -1 3 299.334 0.888 40 0 CCABHM O=C1[N-]C(=O)C(=C2CCN(Cc3ccccc3)CC2)C(=O)N1 ZINC000095098269 349591490 /nfs/dbraw/zinc/59/14/90/349591490.db2.gz XLNUIBJVYFNTAQ-UHFFFAOYSA-N -1 3 299.330 0.945 40 0 CCABHM O=CN1CCN(c2nc(-c3ccco3)cc(=O)[n-]2)CC1 ZINC000009225284 348014090 /nfs/dbraw/zinc/01/40/90/348014090.db2.gz QLBUZCFXLCTCDJ-UHFFFAOYSA-N -1 3 274.280 0.308 40 0 CCABHM O=c1cc(CC[C@@H]2CN(c3ccncn3)CCO2)nc[n-]1 ZINC000257262153 352552034 /nfs/dbraw/zinc/55/20/34/352552034.db2.gz LKIHEYGVMIBDDL-GFCCVEGCSA-N -1 3 287.323 0.810 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(C2CCOCC2)C1 ZINC000257286614 190026999 /nfs/dbraw/zinc/02/69/99/190026999.db2.gz PMFRMOOYDDLLPL-SNVBAGLBSA-N -1 3 299.396 0.782 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(C2CCOCC2)C1 ZINC000257286614 190027000 /nfs/dbraw/zinc/02/70/00/190027000.db2.gz PMFRMOOYDDLLPL-SNVBAGLBSA-N -1 3 299.396 0.782 40 0 CCABHM C[C@H]1C[C@H]1C(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019495914 170814856 /nfs/dbraw/zinc/81/48/56/170814856.db2.gz AUVJBZKAHXGSMJ-GXSJLCMTSA-N -1 3 276.340 0.642 40 0 CCABHM COCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(=O)[n-]1 ZINC000072388361 176393529 /nfs/dbraw/zinc/39/35/29/176393529.db2.gz KRRNRJFLPMSWGN-ZDUSSCGKSA-N -1 3 265.313 0.562 40 0 CCABHM CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000000000720 347936646 /nfs/dbraw/zinc/93/66/46/347936646.db2.gz HHRNQOGXBRYCHF-GFCCVEGCSA-N -1 3 288.369 0.795 40 0 in-man CCABHM Cn1c(SCC(N)=O)nnc1-c1ccccc1[O-] ZINC000000904535 347952593 /nfs/dbraw/zinc/95/25/93/347952593.db2.gz ILWFVFAMCUOPFZ-UHFFFAOYSA-N -1 3 264.310 0.765 40 0 CCABHM COCCCNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937378 348073838 /nfs/dbraw/zinc/07/38/38/348073838.db2.gz QOYDFFSTPVATMU-UHFFFAOYSA-N -1 3 253.302 0.082 40 0 CCABHM C[C@H](O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000584577589 359173987 /nfs/dbraw/zinc/17/39/87/359173987.db2.gz KBTNAYJPFKVYCC-ONGXEEELSA-N -1 3 282.296 0.294 40 0 CCABHM CC(C)(C)c1cc(=O)[n-]c(N2CCNC(=O)C2)n1 ZINC000072220995 388960693 /nfs/dbraw/zinc/96/06/93/388960693.db2.gz FLHBMFFXFYRXSQ-UHFFFAOYSA-N -1 3 250.302 0.004 40 0 CCABHM COc1cccc(CNC[C@H](C)O)c1OCC(=O)[O-] ZINC000062716955 388938768 /nfs/dbraw/zinc/93/87/68/388938768.db2.gz BAZRPXHJQVFPDI-VIFPVBQESA-N -1 3 269.297 0.629 40 0 CCABHM O=C(NCCC1=CNC([O-])=N[C@@H]1O)NC1CCCCC1 ZINC000225222713 389145261 /nfs/dbraw/zinc/14/52/61/389145261.db2.gz YUMIXUCBLUGPOR-LLVKDONJSA-N -1 3 282.344 0.728 40 0 CCABHM CCn1c(=O)c2[n-]c(Cl)nc2n(C2CC2)c1=O ZINC000005386793 170093517 /nfs/dbraw/zinc/09/35/17/170093517.db2.gz UGFVCSYRQPRZJX-UHFFFAOYSA-N -1 3 254.677 0.895 40 0 CCABHM CCn1c([O-])c2nc(Cl)nc-2n(C2CC2)c1=O ZINC000005386793 170093518 /nfs/dbraw/zinc/09/35/18/170093518.db2.gz UGFVCSYRQPRZJX-UHFFFAOYSA-N -1 3 254.677 0.895 40 0 CCABHM CCn1c(=O)c2nc(Cl)[n-]c2n(C2CC2)c1=O ZINC000005386793 170093520 /nfs/dbraw/zinc/09/35/20/170093520.db2.gz UGFVCSYRQPRZJX-UHFFFAOYSA-N -1 3 254.677 0.895 40 0 CCABHM [O-]c1cccnc1NC(=S)NCCN1CCOCC1 ZINC000223892683 534457655 /nfs/dbraw/zinc/45/76/55/534457655.db2.gz KYUODSLOQCLHAF-UHFFFAOYSA-N -1 3 282.369 0.406 40 0 CCABHM C[C@H](C(=O)[O-])N1CCN(Cc2cscn2)CC1 ZINC000051659585 599753763 /nfs/dbraw/zinc/75/37/63/599753763.db2.gz XLJUTPJBKMSAAW-SECBINFHSA-N -1 3 255.343 0.734 40 0 CCABHM N[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000197394677 625878549 /nfs/dbraw/zinc/87/85/49/625878549.db2.gz OVCIKXKSHVVZSW-MRVPVSSYSA-N -1 3 253.214 0.335 40 0 CCABHM CCN1CCC[C@@H](n2nccc(C(=O)[O-])c2=O)C1 ZINC000095097644 349590152 /nfs/dbraw/zinc/59/01/52/349590152.db2.gz CBNAJVYYOVTXBB-SECBINFHSA-N -1 3 251.286 0.598 40 0 CCABHM Cc1nc2c(c(=O)[n-]1)CN(CC(=O)NC(C)(C)C)CC2 ZINC000019576523 348066120 /nfs/dbraw/zinc/06/61/20/348066120.db2.gz YKNJRKGEAYDKPH-UHFFFAOYSA-N -1 3 278.356 0.351 40 0 CCABHM Cc1cc(=O)[n-]c(CNC(=O)Cc2ccccc2)n1 ZINC000016957387 348051036 /nfs/dbraw/zinc/05/10/36/348051036.db2.gz GUAGSEUSAJWBEB-UHFFFAOYSA-N -1 3 257.293 0.937 40 0 CCABHM O=c1cc(CSc2ncnc3[nH]cnc32)[nH]c(=O)[n-]1 ZINC000017107553 348052650 /nfs/dbraw/zinc/05/26/50/348052650.db2.gz JNGIGNJHSHEKJP-UHFFFAOYSA-N -1 3 276.281 0.022 40 0 CCABHM NCC(=O)NCC(=O)[N-]C(=O)c1ccc2ccccc2c1 ZINC000079670273 349186731 /nfs/dbraw/zinc/18/67/31/349186731.db2.gz MCDKRUJTZIZMGV-UHFFFAOYSA-N -1 3 285.303 0.171 40 0 CCABHM CCn1c(=O)c2[n-]c(Cl)nc2n(CCOC)c1=O ZINC000005386787 170093668 /nfs/dbraw/zinc/09/36/68/170093668.db2.gz YMQSJSIHJVXOIW-UHFFFAOYSA-N -1 3 272.692 0.206 40 0 CCABHM CCn1c([O-])c2nc(Cl)nc-2n(CCOC)c1=O ZINC000005386787 170093669 /nfs/dbraw/zinc/09/36/69/170093669.db2.gz YMQSJSIHJVXOIW-UHFFFAOYSA-N -1 3 272.692 0.206 40 0 CCABHM CCn1c(=O)c2nc(Cl)[n-]c2n(CCOC)c1=O ZINC000005386787 170093670 /nfs/dbraw/zinc/09/36/70/170093670.db2.gz YMQSJSIHJVXOIW-UHFFFAOYSA-N -1 3 272.692 0.206 40 0 CCABHM Cc1nc([C@@H]2CCN(c3ncccn3)C2)cc(=O)[n-]1 ZINC000072385412 279106737 /nfs/dbraw/zinc/10/67/37/279106737.db2.gz HJPGQXPRDLYZDX-SNVBAGLBSA-N -1 3 257.297 0.862 40 0 CCABHM CCOC(=O)c1c2[nH]c3ccccc3n2c(=O)[n-]c1=O ZINC000001608294 347957804 /nfs/dbraw/zinc/95/78/04/347957804.db2.gz NXOMCKXBQJUTHU-UHFFFAOYSA-N -1 3 273.248 0.646 40 0 CCABHM COCCOC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040168999 174199626 /nfs/dbraw/zinc/19/96/26/174199626.db2.gz PJPZEJIQFSAGQC-SECBINFHSA-N -1 3 267.372 0.101 40 0 CCABHM COc1ccc([C@H](N)[C@@](C)(C(N)=O)C(=O)[O-])cc1OC ZINC000071613727 176233058 /nfs/dbraw/zinc/23/30/58/176233058.db2.gz HCQZADCBLHCTML-GWCFXTLKSA-N -1 3 282.296 0.280 40 0 CCABHM O=C([O-])CCCN[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000002500959 347968005 /nfs/dbraw/zinc/96/80/05/347968005.db2.gz QPIUDLYFSDPRBN-NSHDSACASA-N -1 3 276.292 0.773 40 0 CCABHM CN1CCN(c2nc(-c3ccco3)cc(=O)[n-]2)CC1 ZINC000009225282 348013737 /nfs/dbraw/zinc/01/37/37/348013737.db2.gz VFZGPNVYQJZHSD-UHFFFAOYSA-N -1 3 260.297 0.782 40 0 CCABHM COCCN1C[C@H](c2cc(=O)[n-]c(NC(C)C)n2)CC1=O ZINC000019450230 348063116 /nfs/dbraw/zinc/06/31/16/348063116.db2.gz JQTLLKRUOXFESP-SNVBAGLBSA-N -1 3 294.355 0.553 40 0 CCABHM N[C@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000018077832 348056333 /nfs/dbraw/zinc/05/63/33/348056333.db2.gz YUSIKYGFPXZCTH-NXEZZACHSA-N -1 3 294.332 0.464 40 0 CCABHM CC(C)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)P(=O)([O-])[O-] ZINC000031961037 348129749 /nfs/dbraw/zinc/12/97/49/348129749.db2.gz HUHDULZLKAWOOG-CBAPKCEASA-N -1 3 250.235 0.014 40 0 CCABHM COC(=O)c1cn[n-]c1I ZINC000082046845 349290241 /nfs/dbraw/zinc/29/02/41/349290241.db2.gz OAQLNZCSEWCVLQ-UHFFFAOYSA-N -1 3 252.011 0.801 40 0 CCABHM COC(=O)c1c[n-]nc1I ZINC000082046845 349290244 /nfs/dbraw/zinc/29/02/44/349290244.db2.gz OAQLNZCSEWCVLQ-UHFFFAOYSA-N -1 3 252.011 0.801 40 0 CCABHM CCOC(=O)Cc1nc(CCCOC)cc(=O)[n-]1 ZINC000217786802 351951554 /nfs/dbraw/zinc/95/15/54/351951554.db2.gz GGRLZUSLSIVWMP-UHFFFAOYSA-N -1 3 254.286 0.867 40 0 CCABHM COc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257296846 190028525 /nfs/dbraw/zinc/02/85/25/190028525.db2.gz REPFNLBKPWTGSG-CKYFFXLPSA-N -1 3 267.281 0.015 40 0 CCABHM CCN1CCc2c(nc(NC(N)=S)[n-]c2=O)C1 ZINC000072415039 388962776 /nfs/dbraw/zinc/96/27/76/388962776.db2.gz FPVNMIQNXPCMOD-UHFFFAOYSA-N -1 3 253.331 0.216 40 0 CCABHM O=S(=O)([N-]Cc1ccccn1)c1ncnc2[nH]cnc21 ZINC000008616066 170342896 /nfs/dbraw/zinc/34/28/96/170342896.db2.gz YUURXCUDXYJZDE-UHFFFAOYSA-N -1 3 290.308 0.226 40 0 CCABHM C[C@@H](C(=O)[O-])N1CCN(c2cncc(F)c2)CC1 ZINC000261911289 137025532 /nfs/dbraw/zinc/02/55/32/137025532.db2.gz YHTHNJJAIYZZEO-VIFPVBQESA-N -1 3 253.277 0.816 40 0 CCABHM CC[NH2+][C@H](CC(=O)Nc1ccccc1[O-])C(=O)[O-] ZINC000065090333 348706790 /nfs/dbraw/zinc/70/67/90/348706790.db2.gz CCFMWSIWQIELPA-SECBINFHSA-N -1 3 252.270 0.784 40 0 CCABHM C[C@H](Cn1cc(C(=O)[O-])nn1)N1CCSCC1 ZINC000096516080 389062694 /nfs/dbraw/zinc/06/26/94/389062694.db2.gz XKUFOFZCLIWZEB-MRVPVSSYSA-N -1 3 256.331 0.414 40 0 CCABHM CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000005274046 170081579 /nfs/dbraw/zinc/08/15/79/170081579.db2.gz AUEJLPRZGVVDNU-QWHCGFSZSA-N -1 3 294.351 0.878 40 0 endogenous,in-man CCABHM CCOC(=O)[C@@](C)(C(C)=O)c1nc(=S)[nH]c(=S)[n-]1 ZINC000005575575 170115281 /nfs/dbraw/zinc/11/52/81/170115281.db2.gz XLZNKCCEYSTCAX-JTQLQIEISA-N -1 3 287.366 0.859 40 0 CCABHM CCc1ccc2[n-]cc(C(=O)NCCO)c(=O)c2c1 ZINC000035289331 172105673 /nfs/dbraw/zinc/10/56/73/172105673.db2.gz UMRZVWVUQWXVRD-UHFFFAOYSA-N -1 3 260.293 0.813 40 0 CCABHM CC(C)(C)OC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000040166210 174197652 /nfs/dbraw/zinc/19/76/52/174197652.db2.gz OEKPIVWTNIDKNX-ZETCQYMHSA-N -1 3 251.373 0.863 40 0 CCABHM Cc1cc(N2CC(c3cc(=O)[n-]c(C)n3)C2)ncn1 ZINC000072385533 176390011 /nfs/dbraw/zinc/39/00/11/176390011.db2.gz BAAOUTBDRLOOQA-UHFFFAOYSA-N -1 3 257.297 0.781 40 0 CCABHM CN1CCc2nc(NCc3ccco3)[n-]c(=O)c2C1 ZINC000072415035 176399749 /nfs/dbraw/zinc/39/97/49/176399749.db2.gz RBOCWJZAQIBOEF-UHFFFAOYSA-N -1 3 260.297 0.963 40 0 CCABHM CCOC(=O)C1=CC[C@H](n2cc(F)c(=O)[n-]c2=O)O1 ZINC000001635805 347958665 /nfs/dbraw/zinc/95/86/65/347958665.db2.gz ZDAQKASXJWDEJK-MRVPVSSYSA-N -1 3 270.216 0.042 40 0 CCABHM CCCCN1C(=O)CN([N-]C(=O)c2cccnc2)C1=O ZINC000019502243 348063546 /nfs/dbraw/zinc/06/35/46/348063546.db2.gz ABYYETWIYUOUHU-UHFFFAOYSA-N -1 3 276.296 0.791 40 0 CCABHM CCCCNc1ncc(CN[C@@H](CO)C(=O)[O-])cn1 ZINC000218765743 351961975 /nfs/dbraw/zinc/96/19/75/351961975.db2.gz HXMIPWREFVGJSX-JTQLQIEISA-N -1 3 268.317 0.224 40 0 CCABHM COc1ccccc1C[C@H](C(=O)[O-])N1CCN(C)CC1 ZINC000225146928 352000153 /nfs/dbraw/zinc/00/01/53/352000153.db2.gz OUVIFEPGJZAOKK-CYBMUJFWSA-N -1 3 278.352 0.938 40 0 CCABHM Cc1cc(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)[n-]c(=O)n1 ZINC000257284541 190026318 /nfs/dbraw/zinc/02/63/18/190026318.db2.gz PDBZHVTUSWQQIJ-SECBINFHSA-N -1 3 273.296 0.843 40 0 CCABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(Cc2ncc[nH]2)C1 ZINC000257311026 190031667 /nfs/dbraw/zinc/03/16/67/190031667.db2.gz UHPYWXUWAJFUNW-VIFPVBQESA-N -1 3 295.368 0.526 40 0 CCABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(Cc2ncc[nH]2)C1 ZINC000257311026 190031668 /nfs/dbraw/zinc/03/16/68/190031668.db2.gz UHPYWXUWAJFUNW-VIFPVBQESA-N -1 3 295.368 0.526 40 0 CCABHM CN1CCN([N-]C(=S)C(=O)Nc2nccs2)CC1 ZINC000005719733 170132703 /nfs/dbraw/zinc/13/27/03/170132703.db2.gz ABFQLEBHJNDMKK-UHFFFAOYSA-N -1 3 285.398 0.161 40 0 CCABHM COCCC[NH2+][C@@H](CC(=O)Nc1ccccc1[O-])C(=O)[O-] ZINC000008486721 170337819 /nfs/dbraw/zinc/33/78/19/170337819.db2.gz MWPSKQQSEJIWQA-NSHDSACASA-N -1 3 296.323 0.800 40 0 CCABHM [NH3+][C@H](CC(=O)[N-]C(=O)OCc1ccccc1)C(=O)[O-] ZINC000008628506 170343560 /nfs/dbraw/zinc/34/35/60/170343560.db2.gz WZVYYIARSVMVEE-SECBINFHSA-N -1 3 266.253 0.241 40 0 CCABHM Cc1ccc(CCC(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000020367022 171165701 /nfs/dbraw/zinc/16/57/01/171165701.db2.gz LRMRULYIIIPJBJ-UHFFFAOYSA-N -1 3 273.292 0.943 40 0 CCABHM CC(C)(C)OC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000040166209 174197686 /nfs/dbraw/zinc/19/76/86/174197686.db2.gz OEKPIVWTNIDKNX-SSDOTTSWSA-N -1 3 251.373 0.863 40 0 CCABHM COCCOC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040168997 174199975 /nfs/dbraw/zinc/19/99/75/174199975.db2.gz PJPZEJIQFSAGQC-VIFPVBQESA-N -1 3 267.372 0.101 40 0 CCABHM O=C([O-])CCNCc1cnc(N2CCCC2)nc1 ZINC000062717834 327915132 /nfs/dbraw/zinc/91/51/32/327915132.db2.gz PQEBRZPGRJHUGH-UHFFFAOYSA-N -1 3 250.302 0.641 40 0 CCABHM Nc1c(=O)[n-]c(=O)[nH]c1C(=O)OCc1ccccc1 ZINC000001857908 347963754 /nfs/dbraw/zinc/96/37/54/347963754.db2.gz FPYQEYVVJUABHA-UHFFFAOYSA-N -1 3 261.237 0.002 40 0 CCABHM CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000002390952 347967148 /nfs/dbraw/zinc/96/71/48/347967148.db2.gz NTISAKGPIGTIJJ-IUCAKERBSA-N -1 3 262.375 0.682 40 0 endogenous,in-man CCABHM O=c1ccc(OS(=O)(=O)c2ccccc2)n[n-]1 ZINC000017021592 348051870 /nfs/dbraw/zinc/05/18/70/348051870.db2.gz AIPDCPMXCWRNRS-UHFFFAOYSA-N -1 3 252.251 0.950 40 0 CCABHM COC[C@@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000027473399 348099244 /nfs/dbraw/zinc/09/92/44/348099244.db2.gz PUGLYGBOZRJBLD-SECBINFHSA-N -1 3 286.353 0.823 40 0 CCABHM C[C@H](N)C(=O)Nc1ncccc1CCCC(=O)[O-] ZINC000228968738 352086102 /nfs/dbraw/zinc/08/61/02/352086102.db2.gz GNMYQYKPXKWSTJ-QMMMGPOBSA-N -1 3 251.286 0.775 40 0 CCABHM CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H](N)CC(=O)[O-])O1 ZINC000585285323 359260852 /nfs/dbraw/zinc/26/08/52/359260852.db2.gz NZRJSSXQDGQBQJ-GUBZILKMSA-N -1 3 270.329 0.347 40 0 CCABHM Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnc[n-]c2=O)n1 ZINC000257260372 190022568 /nfs/dbraw/zinc/02/25/68/190022568.db2.gz LCOIGGZFZZWNPB-JTQLQIEISA-N -1 3 289.295 0.427 40 0 CCABHM O=C([O-])CN1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 ZINC000096250105 256834681 /nfs/dbraw/zinc/83/46/81/256834681.db2.gz SZOQXYYGRFYPCR-NQBHXWOUSA-N -1 3 293.323 0.419 40 0 CCABHM C[C@@H](Cn1cc(C(=O)[O-])nn1)N1CCSCC1 ZINC000096516079 389062678 /nfs/dbraw/zinc/06/26/78/389062678.db2.gz XKUFOFZCLIWZEB-QMMMGPOBSA-N -1 3 256.331 0.414 40 0 CCABHM C[C@H](NCc1cnc(N2CCCC2)nc1)C(=O)[O-] ZINC000062717838 327914952 /nfs/dbraw/zinc/91/49/52/327914952.db2.gz DUCCQYDCQLPMQX-VIFPVBQESA-N -1 3 250.302 0.640 40 0 CCABHM COC[C@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000027473403 348099189 /nfs/dbraw/zinc/09/91/89/348099189.db2.gz PUGLYGBOZRJBLD-VIFPVBQESA-N -1 3 286.353 0.823 40 0 CCABHM Cc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761131 351962223 /nfs/dbraw/zinc/96/22/23/351962223.db2.gz LSNDKLCGJHSXSX-NSHDSACASA-N -1 3 261.285 0.294 40 0 CCABHM O=C1c2ccccc2[C@]2([O-])OC(=O)[C@@H]3CCCN3N12 ZINC000005015070 388761110 /nfs/dbraw/zinc/76/11/10/388761110.db2.gz NMDDAIMQDGFEGR-GWCFXTLKSA-N -1 3 260.249 0.181 40 0 CCABHM Cc1cccc(NC(=O)C=c2c(=O)[n-]c3ncnn32)c1 ZINC000009287442 170370127 /nfs/dbraw/zinc/37/01/27/170370127.db2.gz GVWSQXXPCQBGQI-UXBLZVDNSA-N -1 3 269.264 0.276 40 0 CCABHM C[C@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072398495 176396894 /nfs/dbraw/zinc/39/68/94/176396894.db2.gz QLJKAEOXWVZMMB-DCAQKATOSA-N -1 3 290.367 0.808 40 0 CCABHM COc1cc2c(cc1OC)[C@H]1CN(C)C[C@]1(C(=O)[O-])NC2 ZINC000217674753 333122677 /nfs/dbraw/zinc/12/26/77/333122677.db2.gz YBJHYAYHGCNOSS-ABAIWWIYSA-N -1 3 292.335 0.659 40 0 CCABHM N[C@H](CCSCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000001675890 347959515 /nfs/dbraw/zinc/95/95/15/347959515.db2.gz AZESVJRWYRJDAN-LLVKDONJSA-N -1 3 282.365 0.838 40 0 CCABHM COC(OC)[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000002044120 347964808 /nfs/dbraw/zinc/96/48/08/347964808.db2.gz XQVJTXVVVSMTPU-LBPRGKRZSA-N -1 3 250.254 0.340 40 0 CCABHM [O-]c1ccc(C(=S)N2CCN(CCO)CC2)cc1 ZINC000013547458 348027456 /nfs/dbraw/zinc/02/74/56/348027456.db2.gz QNSSHJOJSKWXBX-UHFFFAOYSA-N -1 3 266.366 0.678 40 0 CCABHM CNC(=S)NN=c1nc(NC(C)C)nc(NC(C)C)[n-]1 ZINC000027546112 348100054 /nfs/dbraw/zinc/10/00/54/348100054.db2.gz MDUGLIBJMSRGBQ-UHFFFAOYSA-N -1 3 298.420 0.933 40 0 CCABHM CC(C)[C@@H](NC(=O)[C@H]1CCC[NH2+]1)P(=O)([O-])[O-] ZINC000031961043 348129424 /nfs/dbraw/zinc/12/94/24/348129424.db2.gz HUHDULZLKAWOOG-APPZFPTMSA-N -1 3 250.235 0.014 40 0 CCABHM CCCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000068868708 348824570 /nfs/dbraw/zinc/82/45/70/348824570.db2.gz XAKFJVQATHRONX-UHFFFAOYSA-N -1 3 282.321 0.649 40 0 CCABHM CN(C)c1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760424 351961871 /nfs/dbraw/zinc/96/18/71/351961871.db2.gz MSQZFEJMBIPTOI-LLVKDONJSA-N -1 3 290.327 0.051 40 0 CCABHM O=S1(=O)C=C[C@@H]([N-]C(=S)OCCCCCCO)C1 ZINC000040167913 388851031 /nfs/dbraw/zinc/85/10/31/388851031.db2.gz HHONQWBIGDVUNC-SNVBAGLBSA-N -1 3 293.410 0.741 40 0 CCABHM Cc1nc(C2CN(CC3(O)CCOCC3)C2)cc(=O)[n-]1 ZINC000257250852 389269254 /nfs/dbraw/zinc/26/92/54/389269254.db2.gz JOHUFYWWVRRENR-UHFFFAOYSA-N -1 3 279.340 0.431 40 0 CCABHM C[C@@H]1CCN(CCNC(=O)c2ccc(C(=O)[O-])nc2)C1 ZINC000653293168 412282722 /nfs/dbraw/zinc/28/27/22/412282722.db2.gz LKENIBXMINPCTI-SNVBAGLBSA-N -1 3 277.324 0.851 40 0 CCABHM Cc1nc(CCC(=O)[O-])cc([C@@H]2CCCN2C(=O)CN)n1 ZINC000257214956 302585237 /nfs/dbraw/zinc/58/52/37/302585237.db2.gz COCAAZXGFRNEOR-LBPRGKRZSA-N -1 3 292.339 0.424 40 0 CCABHM COc1cc(Cc2cnc(N)[n-]c2=O)cc(OC)c1OC ZINC000032207804 348131938 /nfs/dbraw/zinc/13/19/38/348131938.db2.gz ZKFZTBRMADDRMK-UHFFFAOYSA-N -1 3 291.307 0.969 40 0 in-vitro CCABHM CSc1ncc(CN[C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218769072 351962352 /nfs/dbraw/zinc/96/23/52/351962352.db2.gz HRJHZOGIXKFYHV-SVRRBLITSA-N -1 3 257.315 0.122 40 0 CCABHM CCOCC(=O)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257233312 190016795 /nfs/dbraw/zinc/01/67/95/190016795.db2.gz GORQGURXVUPNFY-GFCCVEGCSA-N -1 3 295.339 0.379 40 0 CCABHM O=c1cc(C[C@H]2COCCN(c3ccncn3)C2)nc[n-]1 ZINC000257218272 190014182 /nfs/dbraw/zinc/01/41/82/190014182.db2.gz DCMAZUNFFLPZRQ-LLVKDONJSA-N -1 3 287.323 0.668 40 0 CCABHM COc1ccc2c(c1)[n-]cc(C(=O)N1CCNCC1)c2=O ZINC000035288695 172105895 /nfs/dbraw/zinc/10/58/95/172105895.db2.gz ZJOLOEDSUOMTGT-UHFFFAOYSA-N -1 3 287.319 0.582 40 0 CCABHM Cc1cc(=O)[n-]c([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 ZINC000072363968 176379000 /nfs/dbraw/zinc/37/90/00/176379000.db2.gz ONZPMPMXQJZQTB-LLVKDONJSA-N -1 3 299.334 0.888 40 0 CCABHM O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1[O-] ZINC000217415621 304682902 /nfs/dbraw/zinc/68/29/02/304682902.db2.gz NUVUTJQEYSAZIO-APPZFPTMSA-N -1 3 268.294 0.087 40 0 CCABHM O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2c1ccccc1[O-] ZINC000217415281 304796722 /nfs/dbraw/zinc/79/67/22/304796722.db2.gz GVLKYQXLIOABSH-APPZFPTMSA-N -1 3 284.362 0.252 40 0 CCABHM Cc1cc(C)nc(SC=C([O-])c2c(N)no[n+]2[O-])n1 ZINC000000051143 347937390 /nfs/dbraw/zinc/93/73/90/347937390.db2.gz FVTXSEDRIATZOL-UHFFFAOYSA-N -1 3 281.297 0.272 40 0 CCABHM CCOC(=O)c1[n-]c(=O)[nH]c1CNCc1ccco1 ZINC000005473548 348001080 /nfs/dbraw/zinc/00/10/80/348001080.db2.gz GJWSYTUYCYMHHA-UHFFFAOYSA-N -1 3 265.269 0.763 40 0 CCABHM CCCC(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000019501091 348063958 /nfs/dbraw/zinc/06/39/58/348063958.db2.gz HPTAMMBMTKCEST-JTQLQIEISA-N -1 3 278.356 0.952 40 0 CCABHM Cc1nccn1CCNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000019288184 348058966 /nfs/dbraw/zinc/05/89/66/348058966.db2.gz BTGYJRBQWISWBL-UHFFFAOYSA-N -1 3 297.322 0.802 40 0 CCABHM Cc1nccn1CCNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000019288184 348058969 /nfs/dbraw/zinc/05/89/69/348058969.db2.gz BTGYJRBQWISWBL-UHFFFAOYSA-N -1 3 297.322 0.802 40 0 CCABHM CN(C)CCNCc1ccccc1OCC(=O)[O-] ZINC000062718514 348669159 /nfs/dbraw/zinc/66/91/59/348669159.db2.gz RMWBOBDEFJVXLW-UHFFFAOYSA-N -1 3 252.314 0.801 40 0 CCABHM NC(=O)c1cc(Cc2ccc(O)c(C(N)=O)c2)ccc1[O-] ZINC000255190619 352541788 /nfs/dbraw/zinc/54/17/88/352541788.db2.gz YJBLMFDCNHHDMZ-UHFFFAOYSA-N -1 3 286.287 0.886 40 0 CCABHM O=c1cc(CC[C@H]2CN(c3ccncn3)CCO2)nc[n-]1 ZINC000257262154 352552027 /nfs/dbraw/zinc/55/20/27/352552027.db2.gz LKIHEYGVMIBDDL-LBPRGKRZSA-N -1 3 287.323 0.810 40 0 CCABHM O=C(c1ccc2n[n-]nc2c1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257241859 190018785 /nfs/dbraw/zinc/01/87/85/190018785.db2.gz HZXNSAXKVNGUJJ-JSGCOSHPSA-N -1 3 288.307 0.324 40 0 CCABHM O=S(=O)([O-])c1cncc(Cl)c1N1CCNCC1 ZINC000072210816 388960763 /nfs/dbraw/zinc/96/07/63/388960763.db2.gz LYRTZSWDAOARSS-UHFFFAOYSA-N -1 3 277.733 0.391 40 0 CCABHM COc1cc2c(cc1OC)[C@@H]1CN(C)C[C@]1(C(=O)[O-])NC2 ZINC000217674656 333122475 /nfs/dbraw/zinc/12/24/75/333122475.db2.gz YBJHYAYHGCNOSS-NHYWBVRUSA-N -1 3 292.335 0.659 40 0 CCABHM CC(C)N1CCCc2c(=O)[n-]c(N3CCNCC3)nc21 ZINC000256054191 581893710 /nfs/dbraw/zinc/89/37/10/581893710.db2.gz VHDSZHSTBFISMK-UHFFFAOYSA-N -1 3 277.372 0.753 40 0 CCABHM O=c1cc(S(=O)(=O)Cc2ccccc2)[nH]c(=O)[n-]1 ZINC000001666764 347959813 /nfs/dbraw/zinc/95/98/13/347959813.db2.gz UNLOBZCTQSMJDH-UHFFFAOYSA-N -1 3 266.278 0.449 40 0 CCABHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000002390961 347967103 /nfs/dbraw/zinc/96/71/03/347967103.db2.gz OGGRSJFVXREKOR-CIUDSAMLSA-N -1 3 262.375 0.682 40 0 endogenous,in-vitro CCABHM CC(C)Cn1cc(I)c(=O)[n-]c1=O ZINC000000195076 347941715 /nfs/dbraw/zinc/94/17/15/347941715.db2.gz XOOWVNOCUDGUIT-UHFFFAOYSA-N -1 3 294.092 0.797 40 0 CCABHM CSc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761550 351961562 /nfs/dbraw/zinc/96/15/62/351961562.db2.gz AIQYEBRXQJNBJI-JTQLQIEISA-N -1 3 293.352 0.707 40 0 CCABHM O=c1cc(C[C@@H]2COCCN(c3ccncn3)C2)nc[n-]1 ZINC000257218273 190013990 /nfs/dbraw/zinc/01/39/90/190013990.db2.gz DCMAZUNFFLPZRQ-NSHDSACASA-N -1 3 287.323 0.668 40 0 CCABHM O=C(c1ccc2n[n-]nc2c1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257269801 190023779 /nfs/dbraw/zinc/02/37/79/190023779.db2.gz MRKJYEJWLXBZDA-ZDUSSCGKSA-N -1 3 298.306 0.895 40 0 CCABHM Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257314969 190033073 /nfs/dbraw/zinc/03/30/73/190033073.db2.gz UZIBZLFYMWJLJC-NQBHXWOUSA-N -1 3 265.309 0.705 40 0 CCABHM CC(C)(C)OC(=O)CN[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000098181602 389070411 /nfs/dbraw/zinc/07/04/11/389070411.db2.gz AAIVPTPBNOYPFV-SNVBAGLBSA-N -1 3 272.345 0.467 40 0 CCABHM CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000005274045 170081519 /nfs/dbraw/zinc/08/15/19/170081519.db2.gz AUEJLPRZGVVDNU-CHWSQXEVSA-N -1 3 294.351 0.878 40 0 endogenous,in-man CCABHM CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005662798 170124904 /nfs/dbraw/zinc/12/49/04/170124904.db2.gz MUFXDFWAJSPHIQ-ICCXJUOJSA-N -1 3 294.351 0.878 40 0 endogenous,in-man CCABHM Cc1cc(SCC(=O)N2CCN(C)CC2)[n-]c(=S)n1 ZINC000005926356 170156573 /nfs/dbraw/zinc/15/65/73/170156573.db2.gz PQVMCUZBUBPMLB-UHFFFAOYSA-N -1 3 298.437 0.940 40 0 CCABHM Cc1ccc(NC(=O)C=c2c(=O)[n-]c3ncnn32)cc1 ZINC000009287436 170370018 /nfs/dbraw/zinc/37/00/18/170370018.db2.gz OQOBQXHUFMHEQU-UXBLZVDNSA-N -1 3 269.264 0.276 40 0 CCABHM C[C@H]1CCN(CCNC(=O)c2ccc(C(=O)[O-])nc2)C1 ZINC000653293167 412282857 /nfs/dbraw/zinc/28/28/57/412282857.db2.gz LKENIBXMINPCTI-JTQLQIEISA-N -1 3 277.324 0.851 40 0 CCABHM CCCOC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000040166718 174198397 /nfs/dbraw/zinc/19/83/97/174198397.db2.gz ZXTVWJHNFVUSHI-QMMMGPOBSA-N -1 3 251.373 0.722 40 0 CCABHM NC(=O)CN1CCC[C@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072383080 176388390 /nfs/dbraw/zinc/38/83/90/176388390.db2.gz YYWMISYFFVMIOR-NSHDSACASA-N -1 3 299.338 0.632 40 0 CCABHM CN(C)c1nc([C@H]2CCN(C(=O)C3CC3)C2)cc(=O)[n-]1 ZINC000072395201 176394324 /nfs/dbraw/zinc/39/43/24/176394324.db2.gz NTJCMGVCNVYZDM-JTQLQIEISA-N -1 3 276.340 0.562 40 0 CCABHM Cc1ccc(S(=O)(=O)Nc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000016310457 544418267 /nfs/dbraw/zinc/41/82/67/544418267.db2.gz JLVPTWCTZWNBAP-UHFFFAOYSA-N -1 3 281.293 0.585 40 0 CCABHM O=C([O-])COc1cccc(CNCCN2CCOCC2)c1 ZINC000062718590 327915549 /nfs/dbraw/zinc/91/55/49/327915549.db2.gz GESCMUPGKLTIFG-UHFFFAOYSA-N -1 3 294.351 0.572 40 0 CCABHM O=C([N-]N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1cccnc1 ZINC000000064054 347938363 /nfs/dbraw/zinc/93/83/63/347938363.db2.gz AMIPRWQADJMDPA-CDJYRKNRSA-N -1 3 283.287 0.534 40 0 CCABHM C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000019462718 348062663 /nfs/dbraw/zinc/06/26/63/348062663.db2.gz QLJKAEOXWVZMMB-MXWKQRLJSA-N -1 3 290.367 0.808 40 0 CCABHM CNS(=O)(=O)c1ccc(C)c([N-]S(C)(=O)=O)c1 ZINC000081571213 349275759 /nfs/dbraw/zinc/27/57/59/349275759.db2.gz DPXZRWDAQUXFNU-UHFFFAOYSA-N -1 3 278.355 0.275 40 0 CCABHM Cc1ccc2nc(=O)c(C(=O)NC(C)C)c([O-])n2c1 ZINC000226821808 352034919 /nfs/dbraw/zinc/03/49/19/352034919.db2.gz VRNNFYNHHNPTSR-UHFFFAOYSA-N -1 3 261.281 0.847 40 0 CCABHM Cc1ccc2nc([O-])c(C(=O)NC(C)C)c(=O)n2c1 ZINC000226821808 352034921 /nfs/dbraw/zinc/03/49/21/352034921.db2.gz VRNNFYNHHNPTSR-UHFFFAOYSA-N -1 3 261.281 0.847 40 0 CCABHM COc1cccc(CNC[C@@H](C)O)c1OCC(=O)[O-] ZINC000062716956 388938732 /nfs/dbraw/zinc/93/87/32/388938732.db2.gz BAZRPXHJQVFPDI-SECBINFHSA-N -1 3 269.297 0.629 40 0 CCABHM N[C@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000003129457 169858492 /nfs/dbraw/zinc/85/84/92/169858492.db2.gz YUSIKYGFPXZCTH-ZJUUUORDSA-N -1 3 294.332 0.464 40 0 CCABHM CCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004762531 170013228 /nfs/dbraw/zinc/01/32/28/170013228.db2.gz OCWFPYVSNSNSFH-NWDGAFQWSA-N -1 3 264.325 0.926 40 0 CCABHM CN(C)c1nc([C@@H]2CCN(C(=O)C3CC3)C2)cc(=O)[n-]1 ZINC000072395200 176394441 /nfs/dbraw/zinc/39/44/41/176394441.db2.gz NTJCMGVCNVYZDM-SNVBAGLBSA-N -1 3 276.340 0.562 40 0 CCABHM CC(=O)NCc1cc([C@H]2CCCN2CC(=O)[O-])ccn1 ZINC000257298152 278124238 /nfs/dbraw/zinc/12/42/38/278124238.db2.gz RKKMSHIBJCTAKU-CYBMUJFWSA-N -1 3 277.324 0.939 40 0 CCABHM Nc1c([O-])nc2ccc(Br)cn2c1=O ZINC000016448855 295347190 /nfs/dbraw/zinc/34/71/90/295347190.db2.gz PMJYEHIMPAJICZ-UHFFFAOYSA-N -1 3 256.059 0.745 40 0 CCABHM Cc1nc([C@@H]2COCCN2C(=O)c2cnco2)cc(=O)[n-]1 ZINC000257254781 302612697 /nfs/dbraw/zinc/61/26/97/302612697.db2.gz KEQOTXDOIQRJET-JTQLQIEISA-N -1 3 290.279 0.692 40 0 CCABHM CCOC(=O)[C@@H]1CS[C@H](c2c(CO)cnc(C)c2[O-])N1 ZINC000013214940 348025584 /nfs/dbraw/zinc/02/55/84/348025584.db2.gz LHRDSMYOJHQUCW-JOYOIKCWSA-N -1 3 298.364 0.855 40 0 CCABHM C[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H]2OC(C)(C)O[C@H]12 ZINC000039385595 348229965 /nfs/dbraw/zinc/22/99/65/348229965.db2.gz OQHBEPUPFFEDIQ-VPCXQMTMSA-N -1 3 286.259 0.113 40 0 CCABHM CCCNc1ncc(CN[C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767245 351961820 /nfs/dbraw/zinc/96/18/20/351961820.db2.gz YSICXIDXQXGFPR-WCBMZHEXSA-N -1 3 268.317 0.222 40 0 CCABHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000257285861 190026857 /nfs/dbraw/zinc/02/68/57/190026857.db2.gz PJEZCGYWGGWGBY-SNVBAGLBSA-N -1 3 289.295 0.978 40 0 CCABHM CC[C@]1(c2ccccc2)C(=O)N=C(N(C)C)[N-]C1=O ZINC000002048368 388755916 /nfs/dbraw/zinc/75/59/16/388755916.db2.gz ASOSYSJEHVLBAA-UHFFFAOYSA-N -1 3 259.309 0.908 40 0 CCABHM Nc1nc([C@@H]2CCCN(c3cnccn3)C2)cc(=O)[n-]1 ZINC000072380906 388961728 /nfs/dbraw/zinc/96/17/28/388961728.db2.gz MSADDAXRAMOZQR-SECBINFHSA-N -1 3 272.312 0.526 40 0 CCABHM COCCNCc1cccc(OC)c1OCC(=O)[O-] ZINC000062716946 388938632 /nfs/dbraw/zinc/93/86/32/388938632.db2.gz YLEHUFRBGXVMTL-UHFFFAOYSA-N -1 3 269.297 0.895 40 0 CCABHM CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005662799 170125039 /nfs/dbraw/zinc/12/50/39/170125039.db2.gz MUFXDFWAJSPHIQ-JIMOISOXSA-N -1 3 294.351 0.878 40 0 endogenous,in-man CCABHM CC(C)C(=O)N1CC[C@@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072395199 176394340 /nfs/dbraw/zinc/39/43/40/176394340.db2.gz QNZFWKFYRPNBOZ-SNVBAGLBSA-N -1 3 278.356 0.808 40 0 CCABHM CCCCn1c(=O)[nH]c(C(=O)[O-])c(CN(C)C)c1=O ZINC000222652552 544822694 /nfs/dbraw/zinc/82/26/94/544822694.db2.gz NMVSKZDZOPFTHC-UHFFFAOYSA-N -1 3 269.301 0.097 40 0 CCABHM CCN1CCN(C(=O)Cc2c(C)nc(C)[n-]c2=O)CC1 ZINC000019937497 348073705 /nfs/dbraw/zinc/07/37/05/348073705.db2.gz LAFFCBBGTUPHOG-UHFFFAOYSA-N -1 3 278.356 0.093 40 0 CCABHM CCNS(=O)(=O)c1cc(-c2cnnc(=O)[n-]2)ccc1C ZINC000020096237 348076803 /nfs/dbraw/zinc/07/68/03/348076803.db2.gz ROURQWOLHBOMDP-UHFFFAOYSA-N -1 3 294.336 0.851 40 0 CCABHM CCCNC(=O)c1c(=O)nc2c(C)cccn2c1[O-] ZINC000164567965 350780608 /nfs/dbraw/zinc/78/06/08/350780608.db2.gz QCUKYDYDAONFCY-UHFFFAOYSA-N -1 3 261.281 0.848 40 0 CCABHM CCCNC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000164567965 350780613 /nfs/dbraw/zinc/78/06/13/350780613.db2.gz QCUKYDYDAONFCY-UHFFFAOYSA-N -1 3 261.281 0.848 40 0 CCABHM COc1ccc(-c2nnc3c(n2)c(=O)[n-]c(=O)n3C)cc1 ZINC000072220538 388960954 /nfs/dbraw/zinc/96/09/54/388960954.db2.gz FHQUOVWWYCKUGG-UHFFFAOYSA-N -1 3 285.263 0.087 40 0 CCABHM O=C([O-])c1nc(N2CCNCC2)ncc1Br ZINC000026439227 304283232 /nfs/dbraw/zinc/28/32/32/304283232.db2.gz LKVCYLKGXBCTMZ-UHFFFAOYSA-N -1 3 287.117 0.347 40 0 CCABHM Cc1n[nH]cc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000006412582 170199689 /nfs/dbraw/zinc/19/96/89/170199689.db2.gz VFEPIDIOIQLIGC-RGOKHQFPSA-N -1 3 265.269 0.535 40 0 CCABHM COCCC[NH2+][C@H](CC(=O)Nc1ccccc1[O-])C(=O)[O-] ZINC000008486723 170337807 /nfs/dbraw/zinc/33/78/07/170337807.db2.gz MWPSKQQSEJIWQA-LLVKDONJSA-N -1 3 296.323 0.800 40 0 CCABHM COc1ccc([C@]2(C)NN=C3[N-]C(=O)C(C)=NN32)cc1 ZINC000008535852 170339040 /nfs/dbraw/zinc/33/90/40/170339040.db2.gz ASFVVCUZUMTHGD-CYBMUJFWSA-N -1 3 273.296 0.550 40 0 CCABHM O=C([O-])c1[nH]c(=O)[n-]c(=O)c1C[NH+]1CCCCCC1 ZINC000020136050 171023115 /nfs/dbraw/zinc/02/31/15/171023115.db2.gz HRXBWIQPGVSHDH-UHFFFAOYSA-N -1 3 267.285 0.137 40 0 CCABHM CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000002384780 280312849 /nfs/dbraw/zinc/31/28/49/280312849.db2.gz OYOQKMOWUDVWCR-RYUDHWBXSA-N -1 3 280.324 0.487 40 0 endogenous,in-man CCABHM O=c1cc(CC[C@H]2CN(c3cnccn3)CCO2)nc[n-]1 ZINC000257265491 136594316 /nfs/dbraw/zinc/59/43/16/136594316.db2.gz LYWGLAVXNGHFCJ-LBPRGKRZSA-N -1 3 287.323 0.810 40 0 CCABHM COC(OC)[C@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000001690523 347960750 /nfs/dbraw/zinc/96/07/50/347960750.db2.gz UFEUGZKSEVUESA-GFCCVEGCSA-N -1 3 284.699 0.994 40 0 CCABHM O=c1[n-]ncn2ncc(I)c12 ZINC000016990236 348051812 /nfs/dbraw/zinc/05/18/12/348051812.db2.gz XARDENLVFNWAIQ-UHFFFAOYSA-N -1 3 262.010 0.022 40 0 CCABHM CC(C)CCc1cc(=O)[n-]c(N2CCN(CCO)CC2)n1 ZINC000022448979 348082098 /nfs/dbraw/zinc/08/20/98/348082098.db2.gz NTEJZCAEQPSLFP-UHFFFAOYSA-N -1 3 294.399 0.473 40 0 CCABHM CC(C)Nc1ncc(CN[C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000225694106 352011497 /nfs/dbraw/zinc/01/14/97/352011497.db2.gz DNHDQYHOPYBCIV-PSASIEDQSA-N -1 3 268.317 0.221 40 0 CCABHM O=C1[N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000226860525 352034332 /nfs/dbraw/zinc/03/43/32/352034332.db2.gz MCAOXKRCZFVZDT-UHFFFAOYSA-N -1 3 294.332 0.745 40 0 CCABHM O=C1N=C(N=c2[nH]c3ccc(Cl)cc3[nH]2)[N-]C1=O ZINC000005159175 388762348 /nfs/dbraw/zinc/76/23/48/388762348.db2.gz URZAOODPULOJSQ-UHFFFAOYSA-N -1 3 263.644 0.641 40 0 CCABHM O=S1(=O)CC[C@@H]([N-]C(=S)OCCCCCCO)C1 ZINC000040167917 388850954 /nfs/dbraw/zinc/85/09/54/388850954.db2.gz OBCUBKDLVAUJDP-SNVBAGLBSA-N -1 3 295.426 0.617 40 0 CCABHM CN(C)[C@@](C(=O)[O-])(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072210154 388959779 /nfs/dbraw/zinc/95/97/79/388959779.db2.gz CMDOSJWACNQRCU-OCCSQVGLSA-N -1 3 297.376 0.963 40 0 CCABHM NNc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)CC2 ZINC000072415030 388962649 /nfs/dbraw/zinc/96/26/49/388962649.db2.gz MCIZBBWXQCOSQJ-UHFFFAOYSA-N -1 3 271.324 0.614 40 0 CCABHM COc1cc2c(cc1OC)[C@H]1CN(C)C[C@@]1(C(=O)[O-])NC2 ZINC000225609506 389145861 /nfs/dbraw/zinc/14/58/61/389145861.db2.gz YBJHYAYHGCNOSS-IAQYHMDHSA-N -1 3 292.335 0.659 40 0 CCABHM C[C@H]1C[C@H]1C(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000072398497 176396797 /nfs/dbraw/zinc/39/67/97/176396797.db2.gz QLJKAEOXWVZMMB-GARJFASQSA-N -1 3 290.367 0.808 40 0 CCABHM CN(C)Cc1c(C(=O)[O-])[nH]c(=O)n(-c2ccccc2)c1=O ZINC000222657303 544823178 /nfs/dbraw/zinc/82/31/78/544823178.db2.gz CWQVGTLITVUSDT-UHFFFAOYSA-N -1 3 289.291 0.286 40 0 CCABHM COc1cc(CNN)cc(I)c1[O-] ZINC000199545168 567906356 /nfs/dbraw/zinc/90/63/56/567906356.db2.gz ABFHCFSKDICECS-UHFFFAOYSA-N -1 3 294.092 0.969 40 0 CCABHM CC(C)CCc1cc(=O)[n-]c(N2CCN(C=O)CC2)n1 ZINC000022448998 348081794 /nfs/dbraw/zinc/08/17/94/348081794.db2.gz GXPRHYBBPGTQID-UHFFFAOYSA-N -1 3 278.356 0.637 40 0 CCABHM CS(=O)(=O)c1ccc(C(=O)[O-])c(N2CCNCC2)c1 ZINC000042684478 348288711 /nfs/dbraw/zinc/28/87/11/348288711.db2.gz ASKWQQQKWKPTSH-UHFFFAOYSA-N -1 3 284.337 0.198 40 0 CCABHM COc1cc(CNCCN(C)C)ccc1OCC(=O)[O-] ZINC000062718541 348669096 /nfs/dbraw/zinc/66/90/96/348669096.db2.gz DLJOWZSHQSCSJG-UHFFFAOYSA-N -1 3 282.340 0.810 40 0 CCABHM CCCNC(=O)c1c(=O)nc2cc(C)ccn2c1[O-] ZINC000164573655 350781040 /nfs/dbraw/zinc/78/10/40/350781040.db2.gz CUVMQMKTRFRKNG-UHFFFAOYSA-N -1 3 261.281 0.848 40 0 CCABHM CCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000164573655 350781041 /nfs/dbraw/zinc/78/10/41/350781041.db2.gz CUVMQMKTRFRKNG-UHFFFAOYSA-N -1 3 261.281 0.848 40 0 CCABHM CCCCNc1ncc(CN[C@H](CO)C(=O)[O-])cn1 ZINC000218765771 351961889 /nfs/dbraw/zinc/96/18/89/351961889.db2.gz HXMIPWREFVGJSX-SNVBAGLBSA-N -1 3 268.317 0.224 40 0 CCABHM CSCC[C@H](NCc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218769929 351962149 /nfs/dbraw/zinc/96/21/49/351962149.db2.gz RQSAKCJETIAQNW-JTQLQIEISA-N -1 3 284.385 0.839 40 0 CCABHM OC[C@H]1O[C@@H](c2nc3c([n-]2)ncnc3Cl)C[C@@H]1O ZINC000228973399 352086762 /nfs/dbraw/zinc/08/67/62/352086762.db2.gz KJKLEZXDWNIDDY-KVQBGUIXSA-N -1 3 270.676 0.190 40 0 CCABHM O=C(NCCC1=CNC([O-])=N[C@H]1O)Nc1ccccc1 ZINC000225222054 189745698 /nfs/dbraw/zinc/74/56/98/189745698.db2.gz KDCQBIIXXYPVRG-NSHDSACASA-N -1 3 276.296 0.918 40 0 CCABHM CCOCC(=O)N1CCO[C@@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257233313 190017239 /nfs/dbraw/zinc/01/72/39/190017239.db2.gz GORQGURXVUPNFY-LBPRGKRZSA-N -1 3 295.339 0.379 40 0 CCABHM CC(C)COC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000040166716 388850786 /nfs/dbraw/zinc/85/07/86/388850786.db2.gz LVRSOOJVEUDJHR-VIFPVBQESA-N -1 3 265.400 0.968 40 0 CCABHM CCOC([O-])=NC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000104184129 389080637 /nfs/dbraw/zinc/08/06/37/389080637.db2.gz WTRQEGQKYFCKGS-WUNNTHRKSA-N -1 3 253.254 0.457 40 0 CCABHM CCOC(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000104184129 389080640 /nfs/dbraw/zinc/08/06/40/389080640.db2.gz WTRQEGQKYFCKGS-WUNNTHRKSA-N -1 3 253.254 0.457 40 0 CCABHM CCCN1C[C@H]2[N-]S(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514290173 390466377 /nfs/dbraw/zinc/46/63/77/390466377.db2.gz UAKKBZOHFIMDDR-ZJUUUORDSA-N -1 3 283.353 0.215 40 0 biogenic,in-vitro CCABHM O=C1c2ccccc2[C@@]2([O-])OC(=O)[C@@H]3CCCCN3N12 ZINC000005015072 304723075 /nfs/dbraw/zinc/72/30/75/304723075.db2.gz SFECTOIPTKMXGH-SMDDNHRTSA-N -1 3 274.276 0.571 40 0 CCABHM