smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([O-])c(C=O)cc1Cc1cc(C=O)c(O)cc1OC ZINC000064540087 184299020 /nfs/dbraw/zinc/29/90/20/184299020.db2.gz FRHGLBIOWCGSRN-UHFFFAOYSA-N -1 3 316.309 2.331 1 0 DEAFHM O=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cccc([O-])c21 ZINC000095099648 290905303 /nfs/dbraw/zinc/90/53/03/290905303.db2.gz KNCUCEUPJILQBH-CYBMUJFWSA-N -1 3 319.320 2.297 1 0 biogenic,in-vitro DEAFHM CCCC[C@H](CN([O-])C=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000066102390 184389619 /nfs/dbraw/zinc/38/96/19/184389619.db2.gz YIGDGBQHBQBVIH-NWDGAFQWSA-N -1 3 316.398 2.123 1 0 DEAFHM C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[n-]1)N1CC[C@@H](F)C1 ZINC000095572303 185380506 /nfs/dbraw/zinc/38/05/06/185380506.db2.gz SNDVZFPXFOMJIC-GHMZBOCLSA-N -1 3 319.384 2.340 1 0 DEAFHM CCC[C@H](C)[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000040933160 354170516 /nfs/dbraw/zinc/17/05/16/354170516.db2.gz HUPSOPSISUNDHQ-DTWKUNHWSA-N -1 3 311.856 2.477 1 0 DEAFHM Cc1ccn2c(c1)nc(=O)c(C(=O)N[C@H]1CCCC[C@@H]1C)c2[O-] ZINC000016689963 182057927 /nfs/dbraw/zinc/05/79/27/182057927.db2.gz KERJKPIQLXSZRN-RYUDHWBXSA-N -1 3 315.373 2.017 3 0 DEAFHM Cc1ccn2c(c1)nc([O-])c(C(=O)N[C@H]1CCCC[C@@H]1C)c2=O ZINC000016689963 182057928 /nfs/dbraw/zinc/05/79/28/182057928.db2.gz KERJKPIQLXSZRN-RYUDHWBXSA-N -1 3 315.373 2.017 3 0 DEAFHM COc1cc2cc3c(c([O-])c2c(OC)c1)C(=O)C[C@@](C)(O)C3 ZINC000095919062 560054687 /nfs/dbraw/zinc/05/46/87/560054687.db2.gz SNXBVENZIZULGD-KRWDZBQOSA-N -1 3 302.326 2.443 1 0 biogenic,in-vitro DEAFHM O=C(NC(=O)c1c([O-])cccc1O)N[C@@H]1CCc2ccccc21 ZINC000043075827 183334171 /nfs/dbraw/zinc/33/41/71/183334171.db2.gz GGROFGQUXKCNCF-GFCCVEGCSA-N -1 3 312.325 2.225 1 0 DEAFHM CC1=C(C)[C@](O)(C(F)(F)F)N(C(=O)c2cccc(C)c2[O-])N1 ZINC000096938696 185392877 /nfs/dbraw/zinc/39/28/77/185392877.db2.gz LQQBXLWKOLBSHM-OQPBUACISA-N -1 3 316.279 2.419 1 0 DEAFHM CC(C)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388887 574418470 /nfs/dbraw/zinc/41/84/70/574418470.db2.gz PYNCUPPCSLHYMX-AWEZNQCLSA-N -1 3 303.362 2.095 1 0 endogenous,in-vitro DEAFHM O=C(C=Cc1ccc(O)cc1)Nc1nc(-c2ccccc2)n[n-]1 ZINC000073161302 191286831 /nfs/dbraw/zinc/28/68/31/191286831.db2.gz YHIWRVXVUOHULZ-DHZHZOJOSA-N -1 3 306.325 2.251 1 0 DEAFHM O=C(c1ccc[nH]1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000096938591 185393017 /nfs/dbraw/zinc/39/30/17/185393017.db2.gz YPKMVWXHNRHBDW-QPUJVOFHSA-N -1 3 301.268 2.268 1 0 DEAFHM CC(=O)Nc1cc(OCCC(C)C)c(C(=O)[O-])cc1NC(=N)N ZINC000040980914 183154427 /nfs/dbraw/zinc/15/44/27/183154427.db2.gz DYOCCBRUFJKEHE-UHFFFAOYSA-N -1 3 322.365 2.073 1 0 DEAFHM O=C(Nc1cc(=O)[n-]c(=O)[nH]1)c1cc(Cl)ccc1Cl ZINC000002711346 180948534 /nfs/dbraw/zinc/94/85/34/180948534.db2.gz ZTUVHGVOLXYUTJ-UHFFFAOYSA-N -1 3 300.101 2.035 3 0 DEAFHM O=C(NCCC1=CCCCC1)c1c([O-])nc2ccccn2c1=O ZINC000015943845 182026107 /nfs/dbraw/zinc/02/61/07/182026107.db2.gz NVKPRCFOYHWRDU-UHFFFAOYSA-N -1 3 313.357 2.020 1 0 DEAFHM CC[C@@H](C)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387197 574417864 /nfs/dbraw/zinc/41/78/64/574417864.db2.gz OVVMQLWSQLXCID-MEBBXXQBSA-N -1 3 317.389 2.485 1 0 endogenous,in-vitro DEAFHM Cc1nn(-c2ccccc2Br)cc1-c1nnn[n-]1 ZINC000096938522 185392887 /nfs/dbraw/zinc/39/28/87/185392887.db2.gz KSZPGPAXPGEADC-UHFFFAOYSA-N -1 3 305.139 2.123 1 0 DEAFHM O=C(CNC(=O)c1ccc([O-])cc1)N[C@H]1CCCc2ccccc21 ZINC000149263617 401992889 /nfs/dbraw/zinc/99/28/89/401992889.db2.gz MJXKBVJFXOMGJZ-KRWDZBQOSA-N -1 3 324.380 2.316 1 0 DEAFHM CCOC(=O)[C@]([O-])(c1cn(C)c2ccccc21)C(F)(F)F ZINC000003653153 181043961 /nfs/dbraw/zinc/04/39/61/181043961.db2.gz DEJAANIXKYEQND-CYBMUJFWSA-N -1 3 301.264 2.491 3 0 DEAFHM CCC[C@H]([NH3+])[P@](=O)([O-])C([S-])=NCCc1ccccc1 ZINC000040873717 183145363 /nfs/dbraw/zinc/14/53/63/183145363.db2.gz LQIWHBSGUQTHAU-GFCCVEGCSA-N -1 3 300.364 2.459 1 0 DEAFHM CCC[C@H](N)[P@](=O)([O-])C(=S)NCCc1ccccc1 ZINC000040873717 183145365 /nfs/dbraw/zinc/14/53/65/183145365.db2.gz LQIWHBSGUQTHAU-GFCCVEGCSA-N -1 3 300.364 2.459 1 0 DEAFHM N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000069487695 574416204 /nfs/dbraw/zinc/41/62/04/574416204.db2.gz NNNLIIAPUPHBQI-HNNXBMFYSA-N -1 3 312.369 2.200 1 0 endogenous,in-vitro DEAFHM CC[C@@H](C)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387203 574417872 /nfs/dbraw/zinc/41/78/72/574417872.db2.gz OVVMQLWSQLXCID-BMIGLBTASA-N -1 3 317.389 2.485 1 0 endogenous,in-vitro DEAFHM c1ccc2c(c1)c1ccccc1n2CCCNCc1nn[n-]n1 ZINC000073164108 191287365 /nfs/dbraw/zinc/28/73/65/191287365.db2.gz IKFPEGAHYFKNKK-UHFFFAOYSA-N -1 3 306.373 2.488 1 0 DEAFHM c1ccc2c(c1)c1ccccc1n2CCCNCc1nnn[n-]1 ZINC000073164108 191287367 /nfs/dbraw/zinc/28/73/67/191287367.db2.gz IKFPEGAHYFKNKK-UHFFFAOYSA-N -1 3 306.373 2.488 1 0 DEAFHM Cn1cc(-c2cc(-c3nc4ccccc4[n-]3)c(=O)[nH]n2)ccc1=O ZINC000043012152 183327842 /nfs/dbraw/zinc/32/78/42/183327842.db2.gz OCVXDCHREWCPLD-UHFFFAOYSA-N -1 3 319.324 2.091 1 0 DEAFHM CC(C)CN(Cc1cnn(C)c1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000055392831 634644790 /nfs/dbraw/zinc/64/47/90/634644790.db2.gz UAQGVIKQZUOTTA-UHFFFAOYSA-N -1 3 317.389 2.482 1 0 DEAFHM CCOC(=O)c1cc2c(c3[nH]c4ccccc4c31)C(=O)[N-]C2=O ZINC000040391672 183060264 /nfs/dbraw/zinc/06/02/64/183060264.db2.gz MIFBYWLRNAAPCE-UHFFFAOYSA-N -1 3 308.293 2.381 1 0 DEAFHM CCCc1cc(=O)n2nc(NCc3ccc(OC)cc3)[n-]c2n1 ZINC000017860833 182086751 /nfs/dbraw/zinc/08/67/51/182086751.db2.gz ZZBLSXBJDHNWLY-UHFFFAOYSA-N -1 3 313.361 2.403 1 0 DEAFHM O=c1[n-]c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)nnc2[nH]1 ZINC000027216573 182465062 /nfs/dbraw/zinc/46/50/62/182465062.db2.gz PYIGVVBLUXOZAP-UHFFFAOYSA-N -1 3 308.219 2.105 1 0 DEAFHM CCC[C@H]([NH3+])[P@](=O)([O-])C([S-])=NCc1ccc(OC)cc1 ZINC000040873920 183145326 /nfs/dbraw/zinc/14/53/26/183145326.db2.gz QTNMWIDJOZRVCC-GFCCVEGCSA-N -1 3 316.363 2.425 1 0 DEAFHM CCC[C@H](N)[P@](=O)([O-])C(=S)NCc1ccc(OC)cc1 ZINC000040873920 183145328 /nfs/dbraw/zinc/14/53/28/183145328.db2.gz QTNMWIDJOZRVCC-GFCCVEGCSA-N -1 3 316.363 2.425 1 0 DEAFHM Cc1noc2c1[C@@H](c1ccc3c(c1)OCO3)SCC(=O)[N-]2 ZINC000073240871 191295382 /nfs/dbraw/zinc/29/53/82/191295382.db2.gz UMKMXHKDEPWDEX-CYBMUJFWSA-N -1 3 304.327 2.486 1 0 DEAFHM Cc1ccn2c(c1)nc(=O)c(C(=O)N[C@H]1CCCC[C@H]1C)c2[O-] ZINC000016689962 182058229 /nfs/dbraw/zinc/05/82/29/182058229.db2.gz KERJKPIQLXSZRN-NEPJUHHUSA-N -1 3 315.373 2.017 3 0 DEAFHM Cc1ccn2c(c1)nc([O-])c(C(=O)N[C@H]1CCCC[C@H]1C)c2=O ZINC000016689962 182058231 /nfs/dbraw/zinc/05/82/31/182058231.db2.gz KERJKPIQLXSZRN-NEPJUHHUSA-N -1 3 315.373 2.017 3 0 DEAFHM Cc1ccc(S(=O)(=O)Oc2cccc3oc(=O)[n-]c32)cc1 ZINC000095605901 185382811 /nfs/dbraw/zinc/38/28/11/185382811.db2.gz CWKIEWJCFRNFHL-UHFFFAOYSA-N -1 3 305.311 2.197 1 0 DEAFHM O=C1OCC(c2ccc(-c3nnn[n-]3)cc2)=C1c1ccccc1 ZINC000034867400 581101252 /nfs/dbraw/zinc/10/12/52/581101252.db2.gz YIBBBUDMCSMNAO-UHFFFAOYSA-N -1 3 304.309 2.334 1 0 in-vivo DEAFHM O=C1OCC(c2ccc(-c3nn[n-]n3)cc2)=C1c1ccccc1 ZINC000034867400 581101253 /nfs/dbraw/zinc/10/12/53/581101253.db2.gz YIBBBUDMCSMNAO-UHFFFAOYSA-N -1 3 304.309 2.334 1 0 in-vivo DEAFHM COc1cc2cc3c(c([O-])c2c(OC)c1)C(=O)C[C@](C)(O)O3 ZINC000006032043 560109081 /nfs/dbraw/zinc/10/90/81/560109081.db2.gz ZYTKFYQKQVYVMW-MRXNPFEDSA-N -1 3 304.298 2.236 3 0 endogenous,in-man DEAFHM CCN(CC)C(=O)c1nc[n-]c1C(=O)Nc1ccccc1F ZINC000061922177 184195616 /nfs/dbraw/zinc/19/56/16/184195616.db2.gz ZLAGDFZSQKCRAN-UHFFFAOYSA-N -1 3 304.325 2.283 3 0 DEAFHM CCN(CC)C(=O)c1[n-]cnc1C(=O)Nc1ccccc1F ZINC000061922177 184195617 /nfs/dbraw/zinc/19/56/17/184195617.db2.gz ZLAGDFZSQKCRAN-UHFFFAOYSA-N -1 3 304.325 2.283 3 0 DEAFHM CC(C)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388883 574418466 /nfs/dbraw/zinc/41/84/66/574418466.db2.gz PYNCUPPCSLHYMX-CQSZACIVSA-N -1 3 303.362 2.095 1 0 endogenous,in-vitro DEAFHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CNCC3)cc1 ZINC000019672203 182135422 /nfs/dbraw/zinc/13/54/22/182135422.db2.gz OEWICPPTEKSIBM-UHFFFAOYSA-N -1 3 302.399 2.442 1 0 DEAFHM CCC[C@@H]([NH3+])[P@](=O)([O-])C([S-])=NCc1ccc(OC)cc1 ZINC000040873918 183145534 /nfs/dbraw/zinc/14/55/34/183145534.db2.gz QTNMWIDJOZRVCC-LBPRGKRZSA-N -1 3 316.363 2.425 1 0 DEAFHM CCC[C@@H](N)[P@](=O)([O-])C(=S)NCc1ccc(OC)cc1 ZINC000040873918 183145537 /nfs/dbraw/zinc/14/55/37/183145537.db2.gz QTNMWIDJOZRVCC-LBPRGKRZSA-N -1 3 316.363 2.425 1 0 DEAFHM CCOC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(C)cc1 ZINC000072177539 191071123 /nfs/dbraw/zinc/07/11/23/191071123.db2.gz PADARNAVOBRVOT-CMDGGOBGSA-N -1 3 300.314 2.447 1 0 DEAFHM O=C1N=C2Nc3ccccc3C(=O)N2C1=Cc1ccc([O-])cc1 ZINC000005823131 181286769 /nfs/dbraw/zinc/28/67/69/181286769.db2.gz WBUUDUJCMJZLCM-NTEUORMPSA-N -1 3 305.293 2.197 1 0 DEAFHM O=c1c2cc([O-])ccc2nc2n1C[C@H](O)c1c3ccccc3[nH]c1-2 ZINC000095099650 560062226 /nfs/dbraw/zinc/06/22/26/560062226.db2.gz GJTGDERZEJHIQA-AWEZNQCLSA-N -1 3 319.320 2.297 1 0 biogenic,in-vitro DEAFHM CC(=O)O[C@H]1Cc2c([O-])c3c(=O)cc(C)oc3cc2OC1(C)C ZINC000015267001 560229958 /nfs/dbraw/zinc/22/99/58/560229958.db2.gz ZHMBJOBSCRAOAO-AWEZNQCLSA-N -1 3 318.325 2.452 1 0 biogenic,in-vitro DEAFHM N=C(N)Nc1cccc(C(=O)Nc2ccc(C=CC(=O)[O-])cc2)c1 ZINC000029246699 190655790 /nfs/dbraw/zinc/65/57/90/190655790.db2.gz GXNRMXKXTHPZDX-RMKNXTFCSA-N -1 3 324.340 2.342 1 0 DEAFHM O=S1(=O)[N-][C@@H](Cc2ccccc2)COc2cccc(F)c21 ZINC000072141918 191050194 /nfs/dbraw/zinc/05/01/94/191050194.db2.gz DMVARQDUBDDYQE-LBPRGKRZSA-N -1 3 307.346 2.108 1 0 DEAFHM CCOC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(F)cc1 ZINC000072175242 191070288 /nfs/dbraw/zinc/07/02/88/191070288.db2.gz QEZLIRHKEVYMIA-BQYQJAHWSA-N -1 3 304.277 2.278 1 0 DEAFHM CC(=O)[C@H]1OC(=O)c2cc(O)cc([O-])c2[C@@H]1c1ccc(O)cc1 ZINC000073222268 191294847 /nfs/dbraw/zinc/29/48/47/191294847.db2.gz ULVDXYXKRNQCCO-GOEBONIOSA-N -1 3 314.293 2.063 1 0 DEAFHM O=c1c2ccccc2nc2n1C[C@H](O)c1c-2[nH]c2cccc([O-])c21 ZINC000095099649 560062196 /nfs/dbraw/zinc/06/21/96/560062196.db2.gz KNCUCEUPJILQBH-ZDUSSCGKSA-N -1 3 319.320 2.297 1 0 biogenic,in-vitro DEAFHM C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[n-]1)N1CC[C@H](F)C1 ZINC000095572302 185380581 /nfs/dbraw/zinc/38/05/81/185380581.db2.gz SNDVZFPXFOMJIC-MNOVXSKESA-N -1 3 319.384 2.340 1 0 DEAFHM COC(=O)c1cccc(Oc2nc[n-]c(=O)c2-c2ccncc2)c1 ZINC000072175965 191070474 /nfs/dbraw/zinc/07/04/74/191070474.db2.gz QKFUPMBPBALCRY-UHFFFAOYSA-N -1 3 323.308 2.411 1 0 DEAFHM C[C@]1(O)C=Cc2c3c(c(O)cc2C1=O)-c1c(cccc1[O-])C3=O ZINC000095553925 185379196 /nfs/dbraw/zinc/37/91/96/185379196.db2.gz CKTLJJYDUPSLCZ-SFHVURJKSA-N -1 3 308.289 2.270 1 0 DEAFHM CCOC(=O)c1cc2c(c3c4ccccc4[nH]c31)C(=O)[N-]C2=O ZINC000040392638 183060240 /nfs/dbraw/zinc/06/02/40/183060240.db2.gz LRYMJPZVOLYMPA-UHFFFAOYSA-N -1 3 308.293 2.381 1 0 DEAFHM CC(C)C[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387363 574417918 /nfs/dbraw/zinc/41/79/18/574417918.db2.gz MKHRSWUWOZIJNE-ZDUSSCGKSA-N -1 3 317.389 2.485 1 0 endogenous,in-vitro DEAFHM CC(=O)[C@@H]1OC(=O)c2cc(O)cc([O-])c2[C@@H]1c1ccc(O)cc1 ZINC000073222267 191294337 /nfs/dbraw/zinc/29/43/37/191294337.db2.gz ULVDXYXKRNQCCO-HOCLYGCPSA-N -1 3 314.293 2.063 1 0 DEAFHM O=c1[n-]nc(-c2nn(Cc3ccccc3F)c3ncccc23)o1 ZINC000043175767 183343114 /nfs/dbraw/zinc/34/31/14/183343114.db2.gz MILZIDICASGWSF-UHFFFAOYSA-N -1 3 311.276 2.374 1 0 DEAFHM CC[C@H](C)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387207 574417860 /nfs/dbraw/zinc/41/78/60/574417860.db2.gz OVVMQLWSQLXCID-BONVTDFDSA-N -1 3 317.389 2.485 1 0 endogenous,in-vitro DEAFHM CC(=O)O[C@H]1C[C@H]2C(=S)[N-]c3ccccc3C(=S)N2C1 ZINC000005858170 181290477 /nfs/dbraw/zinc/29/04/77/181290477.db2.gz DQWXERNLELJAQY-CABZTGNLSA-N -1 3 306.412 2.121 1 0 DEAFHM CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2[O-])cs1 ZINC000040504449 183084565 /nfs/dbraw/zinc/08/45/65/183084565.db2.gz XQKCQSXPTACNGI-UHFFFAOYSA-N -1 3 322.342 2.026 1 0 DEAFHM O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(O)cc1[O-] ZINC000043060602 183332759 /nfs/dbraw/zinc/33/27/59/183332759.db2.gz LHYBYZZZDQQWQH-UHFFFAOYSA-N -1 3 312.325 2.257 1 0 DEAFHM CCCC[C@H](CN([O-])C=O)C(=O)[C@@H](NC(=O)C(C)C)C(C)C ZINC000066101619 184389168 /nfs/dbraw/zinc/38/91/68/184389168.db2.gz WQMYAUZXPLZQMT-KGLIPLIRSA-N -1 3 314.426 2.006 1 0 DEAFHM O=c1c2cc([O-])ccc2nc2n1C[C@@H](O)c1c3ccccc3[nH]c1-2 ZINC000095099651 290905296 /nfs/dbraw/zinc/90/52/96/290905296.db2.gz GJTGDERZEJHIQA-CQSZACIVSA-N -1 3 319.320 2.297 1 0 biogenic,in-vitro DEAFHM O=C1c2cc([O-])cc(Br)c2OC[C@@H]1n1ccnc1 ZINC000027406875 182470942 /nfs/dbraw/zinc/47/09/42/182470942.db2.gz ZKQLEOHBYWSTTC-JTQLQIEISA-N -1 3 309.119 2.168 1 0 DEAFHM CC1=C(C)[C@@](O)(C(F)(F)F)N(C(=O)c2cccc(C)c2[O-])N1 ZINC000096938695 185393061 /nfs/dbraw/zinc/39/30/61/185393061.db2.gz LQQBXLWKOLBSHM-AMIZOPFISA-N -1 3 316.279 2.419 1 0 DEAFHM O=c1c(Cc2ccccc2)c(-c2ccccc2)[n-]n1C1=NCCN1 ZINC000138886744 186019006 /nfs/dbraw/zinc/01/90/06/186019006.db2.gz IEUSQMCWPYYRIS-UHFFFAOYSA-N -1 3 318.380 2.242 1 0 DEAFHM CC[C@H](C)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387200 574417894 /nfs/dbraw/zinc/41/78/94/574417894.db2.gz OVVMQLWSQLXCID-ZUZCIYMTSA-N -1 3 317.389 2.485 1 0 endogenous,in-vitro DEAFHM CC(C)c1cc(C=O)c2c(c1[O-])O[C@@H](O)[C@H]1C[C@@H](O)CC[C@]21C ZINC000095918862 560054926 /nfs/dbraw/zinc/05/49/26/560054926.db2.gz NQMPCAOCQZDOHD-IAOQFVPISA-N -1 3 320.385 2.458 1 0 biogenic,in-vitro DEAFHM N[C@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000069487693 574416189 /nfs/dbraw/zinc/41/61/89/574416189.db2.gz NNNLIIAPUPHBQI-OAHLLOKOSA-N -1 3 312.369 2.200 1 0 endogenous,in-vitro DEAFHM Cc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095605015 185382713 /nfs/dbraw/zinc/38/27/13/185382713.db2.gz YDDVGUZHPCWSTQ-UHFFFAOYSA-N -1 3 305.311 2.197 1 0 DEAFHM CCC[C@@H]([NH3+])[P@](=O)([O-])C([S-])=NCCc1ccccc1 ZINC000040873715 183144999 /nfs/dbraw/zinc/14/49/99/183144999.db2.gz LQIWHBSGUQTHAU-LBPRGKRZSA-N -1 3 300.364 2.459 1 0 DEAFHM CCC[C@@H](N)[P@](=O)([O-])C(=S)NCCc1ccccc1 ZINC000040873715 183145003 /nfs/dbraw/zinc/14/50/03/183145003.db2.gz LQIWHBSGUQTHAU-LBPRGKRZSA-N -1 3 300.364 2.459 1 0 DEAFHM Cc1nn2c(CCC(=O)c3nc4ccccc4[n-]3)nnc2s1 ZINC000095588661 185382168 /nfs/dbraw/zinc/38/21/68/185382168.db2.gz FKDKFOSDEFYTCP-UHFFFAOYSA-N -1 3 312.358 2.186 1 0 DEAFHM O=S(=O)(NCc1ccccc1)c1ccc([O-])c2ncccc12 ZINC000064593681 184301247 /nfs/dbraw/zinc/30/12/47/184301247.db2.gz RTCRLNPUHMEKDY-UHFFFAOYSA-N -1 3 314.366 2.419 1 0 DEAFHM COc1c([O-])cc2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2 ZINC000006041767 560204889 /nfs/dbraw/zinc/20/48/89/560204889.db2.gz CGCVUMRAPMFWDT-SNVBAGLBSA-N -1 3 316.309 2.246 1 0 biogenic,in-vitro DEAFHM Nc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)n[n-]2)cc1 ZINC000073161615 191286476 /nfs/dbraw/zinc/28/64/76/191286476.db2.gz FZONPEBCHICXLZ-DHZHZOJOSA-N -1 3 305.341 2.128 1 0 DEAFHM CCOC(=O)[C@@]([O-])(c1cn(C)c2ccccc21)C(F)(F)F ZINC000003653152 181044359 /nfs/dbraw/zinc/04/43/59/181044359.db2.gz DEJAANIXKYEQND-ZDUSSCGKSA-N -1 3 301.264 2.491 3 0 DEAFHM Cc1noc2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)[N-]2 ZINC000073240873 191295443 /nfs/dbraw/zinc/29/54/43/191295443.db2.gz UMKMXHKDEPWDEX-ZDUSSCGKSA-N -1 3 304.327 2.486 1 0 DEAFHM COc1cc(Cc2cc(C=O)c(O)c(OC)c2)cc(C=O)c1[O-] ZINC000064539933 184299138 /nfs/dbraw/zinc/29/91/38/184299138.db2.gz PQUZYXCBOADTEX-UHFFFAOYSA-N -1 3 316.309 2.331 1 0 DEAFHM Cc1cccc(S(=O)(=O)Oc2cccc3oc(=O)[n-]c32)c1 ZINC000095605897 185382554 /nfs/dbraw/zinc/38/25/54/185382554.db2.gz YQQORFBELJWBLK-UHFFFAOYSA-N -1 3 305.311 2.197 1 0 DEAFHM COc1ccc2oc3c(nc([C@@H]4C[C@@H](F)CN4)[n-]c3=O)c2c1 ZINC000043206170 183344072 /nfs/dbraw/zinc/34/40/72/183344072.db2.gz FZIXDSBXXBDCIU-XCBNKYQSSA-N -1 3 303.293 2.050 1 0 DEAFHM O=c1[n-]c(OCCCOc2ccc(F)cc2)nc2ncccc12 ZINC000058591024 184124240 /nfs/dbraw/zinc/12/42/40/184124240.db2.gz NGVOGOVQIXUFSR-UHFFFAOYSA-N -1 3 315.304 2.305 1 0 DEAFHM Cc1ccn2c(c1)nc(=O)c(C(=O)N[C@@H]1CCCC[C@@H]1C)c2[O-] ZINC000016689965 182058308 /nfs/dbraw/zinc/05/83/08/182058308.db2.gz KERJKPIQLXSZRN-NWDGAFQWSA-N -1 3 315.373 2.017 3 0 DEAFHM Cc1ccn2c(c1)nc([O-])c(C(=O)N[C@@H]1CCCC[C@@H]1C)c2=O ZINC000016689965 182058309 /nfs/dbraw/zinc/05/83/09/182058309.db2.gz KERJKPIQLXSZRN-NWDGAFQWSA-N -1 3 315.373 2.017 3 0 DEAFHM COC(=O)c1ccc(-c2ccc([C@H]3NC(=O)[N-]C3=O)cc2)cc1 ZINC000073170167 191288125 /nfs/dbraw/zinc/28/81/25/191288125.db2.gz LKXUUOZTVHWYNM-CQSZACIVSA-N -1 3 310.309 2.021 1 0 DEAFHM CC(=O)OC1=C([O-])C(C)(C)Oc2ccc3ccc(=O)oc3c21 ZINC000070455000 560047859 /nfs/dbraw/zinc/04/78/59/560047859.db2.gz PUCOVMFQMXPRFW-CQSZACIVSA-N -1 3 302.282 2.137 1 0 biogenic,in-vitro DEAFHM O=c1c2nccnc2[n-]c(=S)n1CCc1c[nH]c2ccccc12 ZINC000020131780 182190454 /nfs/dbraw/zinc/19/04/54/182190454.db2.gz DVAUCMNVIMQVME-UHFFFAOYSA-N -1 3 323.381 2.199 1 0 DEAFHM CC(C)C[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387359 574417916 /nfs/dbraw/zinc/41/79/16/574417916.db2.gz MKHRSWUWOZIJNE-CYBMUJFWSA-N -1 3 317.389 2.485 1 0 endogenous,in-vitro DEAFHM CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)[n-]n1 ZINC000083189693 185217515 /nfs/dbraw/zinc/21/75/15/185217515.db2.gz LNQQELZVCWLENP-UHFFFAOYSA-N -1 3 306.318 2.279 1 0 DEAFHM CC1(C)CNC(=O)c2nc(-c3n[nH]c(-c4ccccc4)n3)[n-]c2C1 ZINC000067770886 640724768 /nfs/dbraw/zinc/72/47/68/640724768.db2.gz CREHXRSCNQGDST-UHFFFAOYSA-N -1 3 322.372 2.174 1 0 DEAFHM Cc1noc(/C=C/N(C)C)c1S(=O)(=O)[N-]C1CCCCC1 ZINC000059852302 184141653 /nfs/dbraw/zinc/14/16/53/184141653.db2.gz SREXTSVSRFJHIF-MDZDMXLPSA-N -1 3 313.423 2.126 3 0 DEAFHM Cc1nccn1C1(C(=O)[O-])CCN(Cc2ccsc2)CC1 ZINC000072419313 191156540 /nfs/dbraw/zinc/15/65/40/191156540.db2.gz SAEUGNNNTWZXKS-UHFFFAOYSA-N -1 3 305.403 2.329 1 0 DEAFHM N[C@@H](CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)[O-] ZINC000040407791 183062238 /nfs/dbraw/zinc/06/22/38/183062238.db2.gz MKNOYEISPOGYTN-HNNXBMFYSA-N -1 3 314.341 2.006 1 0 in-vivo DEAFHM O=C(Cc1ccc([O-])c(F)c1)N1Cc2ccccc2C[C@H]1CO ZINC000040763364 183130391 /nfs/dbraw/zinc/13/03/91/183130391.db2.gz NXGIZLXNVDUDSY-HNNXBMFYSA-N -1 3 315.344 2.020 1 0 DEAFHM NC(=O)c1sc2[n-]cnc(=O)c2c1-c1ccc(Cl)cc1 ZINC000096929461 185392357 /nfs/dbraw/zinc/39/23/57/185392357.db2.gz AYICYWDMKPRXRT-UHFFFAOYSA-N -1 3 305.746 2.404 1 0 DEAFHM Cc1ccn2c(c1)nc(=O)c(C(=O)N[C@@H]1CCCC[C@H]1C)c2[O-] ZINC000095548201 185379529 /nfs/dbraw/zinc/37/95/29/185379529.db2.gz KERJKPIQLXSZRN-VXGBXAGGSA-N -1 3 315.373 2.017 3 0 DEAFHM Cc1ccn2c(c1)nc([O-])c(C(=O)N[C@@H]1CCCC[C@H]1C)c2=O ZINC000095548201 185379530 /nfs/dbraw/zinc/37/95/30/185379530.db2.gz KERJKPIQLXSZRN-VXGBXAGGSA-N -1 3 315.373 2.017 3 0 DEAFHM CC1=C(C)[C@](O)(C(F)(F)F)N(C(=O)c2cccc(C)c2[O-])N1 ZINC000096938698 185392921 /nfs/dbraw/zinc/39/29/21/185392921.db2.gz LQQBXLWKOLBSHM-SDBXPKJASA-N -1 3 316.279 2.419 1 0 DEAFHM O=C(NC(=O)c1c([O-])cccc1O)N[C@H]1CCc2ccccc21 ZINC000043075824 183334036 /nfs/dbraw/zinc/33/40/36/183334036.db2.gz GGROFGQUXKCNCF-LBPRGKRZSA-N -1 3 312.325 2.225 1 0 DEAFHM Cc1nn(-c2cccc(Br)c2)cc1-c1nnn[n-]1 ZINC000096938524 185392995 /nfs/dbraw/zinc/39/29/95/185392995.db2.gz CTPCQEVUWWNLCR-UHFFFAOYSA-N -1 3 305.139 2.123 1 0 DEAFHM CCOCCCNC(=O)c1c[n-]c2ccc(OCC)cc2c1=O ZINC000004861573 181165067 /nfs/dbraw/zinc/16/50/67/181165067.db2.gz AVPGRJKYYRXHGA-UHFFFAOYSA-N -1 3 318.373 2.083 3 0 DEAFHM COC(=O)Nc1nc2cc(C(=O)OCCC(C)C)ccc2[n-]1 ZINC000027634973 182483187 /nfs/dbraw/zinc/48/31/87/182483187.db2.gz WHSYDCDOWWSOLP-UHFFFAOYSA-N -1 3 305.334 2.366 1 0 DEAFHM Cc1c([O-])cc2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1O)CO2 ZINC000085644249 560067341 /nfs/dbraw/zinc/06/73/41/560067341.db2.gz BCLOSOAXNORDGH-JTQLQIEISA-N -1 3 316.309 2.251 1 0 biogenic,in-vitro DEAFHM CC1=C(C)[C@@](O)(C(F)(F)F)N(C(=O)c2cccc(C)c2[O-])N1 ZINC000096938697 185393019 /nfs/dbraw/zinc/39/30/19/185393019.db2.gz LQQBXLWKOLBSHM-ISVAXAHUSA-N -1 3 316.279 2.419 1 0 DEAFHM COC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)[N-]C3=O)cc2)cc1 ZINC000073170168 191288673 /nfs/dbraw/zinc/28/86/73/191288673.db2.gz LKXUUOZTVHWYNM-AWEZNQCLSA-N -1 3 310.309 2.021 1 0 DEAFHM Cc1nn(-c2ccc(Br)cc2)cc1-c1nnn[n-]1 ZINC000096938523 185393091 /nfs/dbraw/zinc/39/30/91/185393091.db2.gz DCLQJDPUQRUWIY-UHFFFAOYSA-N -1 3 305.139 2.123 1 0 DEAFHM O=S1(=O)[N-][C@H](Cc2ccccc2)COc2cccc(F)c21 ZINC000072141916 191049033 /nfs/dbraw/zinc/04/90/33/191049033.db2.gz DMVARQDUBDDYQE-GFCCVEGCSA-N -1 3 307.346 2.108 3 0 DEAFHM COc1cc2cc3c(c([O-])c2c(OC)c1)C(=O)C[C@@](C)(O)O3 ZINC000006067269 560109123 /nfs/dbraw/zinc/10/91/23/560109123.db2.gz ZYTKFYQKQVYVMW-INIZCTEOSA-N -1 3 304.298 2.236 3 0 endogenous,in-man DEAFHM COc1c([O-])cc2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1)CO2 ZINC000001663392 180885244 /nfs/dbraw/zinc/88/52/44/180885244.db2.gz CGCVUMRAPMFWDT-JTQLQIEISA-N -1 3 316.309 2.246 1 0 biogenic,in-vitro DEAFHM