smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Oc1cccc2oc(=O)[nH]c21)c1ccc([N+](=O)[O-])cc1 ZINC000095604000 185382293 /nfs/dbraw/zinc/38/22/93/185382293.db2.gz YOAKXXSDMIDKKS-UHFFFAOYSA-N 0 0 300.226 2.249 1 5 DEBFRN CCOC(=O)C1=C(C)NC(OC)=N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026579251 182447733 /nfs/dbraw/zinc/44/77/33/182447733.db2.gz RVBQIBMRQBVLMH-CYBMUJFWSA-N 0 0 319.317 2.079 1 5 DEBFRN CCC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1 ZINC000007182550 651781235 /nfs/dbraw/zinc/78/12/35/651781235.db2.gz GSHZONSJQQBPBQ-UHFFFAOYSA-N 0 0 300.336 2.118 1 5 DEBFRN O=c1oc(Oc2ccc([N+](=O)[O-])cc2)nn1-c1ccc(O)cc1 ZINC000140584378 186027663 /nfs/dbraw/zinc/02/76/63/186027663.db2.gz WTDYOQODUWRCLM-UHFFFAOYSA-N 0 0 315.241 2.232 1 5 DEBFRN Nc1ccn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1 ZINC000073196383 191290284 /nfs/dbraw/zinc/29/02/84/191290284.db2.gz LJHFJJWZWHOLNE-UHFFFAOYSA-N 0 0 312.285 2.042 1 5 DEBFRN O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccccc1[N+](=O)[O-] ZINC000005785244 181283719 /nfs/dbraw/zinc/28/37/19/181283719.db2.gz QNQSWEBDKKSBPP-GRYCIOLGSA-N 0 0 316.313 2.289 1 5 DEBFRN O=[N+]([O-])c1cccc(S(=O)(=O)N2C[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2)c1 ZINC000004103720 181073539 /nfs/dbraw/zinc/07/35/39/181073539.db2.gz DXWQZNFBBKSITD-HGSJOUDDSA-N 0 0 320.370 2.037 1 5 DEBFRN [NH3+][C@@H](CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000013780223 181895451 /nfs/dbraw/zinc/89/54/51/181895451.db2.gz IVHTYHTUBNZYRI-QMMMGPOBSA-N 0 0 321.255 2.218 1 5 DEBFRN CO[C@]1(c2ccccc2)N=CC(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000033828952 182723239 /nfs/dbraw/zinc/72/32/39/182723239.db2.gz QDBFYSCQBAAYIY-INIZCTEOSA-N 0 0 311.297 2.465 1 5 DEBFRN COc1cc2c(cc1O)oc1cc(O)c(OC)c(O)c1c2=O ZINC000003782686 560189442 /nfs/dbraw/zinc/18/94/42/560189442.db2.gz MEDZADGBRDMLGM-UHFFFAOYSA-N 0 0 304.254 2.080 1 5 biogenic,in-vitro DEBFRN O=[N+]([O-])c1ccc(-c2nnc3n2N[C@@H](c2ccc[nH]2)S3)o1 ZINC000072175893 191071532 /nfs/dbraw/zinc/07/15/32/191071532.db2.gz UOGWMVHSIYXNEE-SNVBAGLBSA-N 0 0 304.291 2.122 1 5 DEBFRN O=C(Cc1cc([N+](=O)[O-])ccc1F)NN1Cc2ccccc2C1 ZINC000039004762 183013540 /nfs/dbraw/zinc/01/35/40/183013540.db2.gz YWKFRUPRIZQUIN-UHFFFAOYSA-N 0 0 315.304 2.323 1 5 DEBFRN O=C(c1cccc2c(=O)c3ccccc3[nH]c12)N1CCOCC1 ZINC000034809282 401893840 /nfs/dbraw/zinc/89/38/40/401893840.db2.gz SSNQWEYMQYHSFZ-UHFFFAOYSA-N 0 0 308.337 2.154 1 5 DEBFRN Cn1cc(C2=NC[C@]3(C[N+]4([O-])CCC3CC4)O2)c2ccccc21 ZINC000013451684 717107685 /nfs/dbraw/zinc/10/76/85/717107685.db2.gz KZALJJIWYSXCCF-JKPXSAOISA-N 0 0 311.385 2.432 1 5 DEBFRN CCCCCC[C@H]([C@H](C)O)[N@+]1([O-])c2ncnc(N)c2NC1=O ZINC000253752302 717168244 /nfs/dbraw/zinc/16/82/44/717168244.db2.gz KQLKDNMOHIBDED-DQPNGWRMSA-N 0 0 309.370 2.129 1 5 DEBFRN CC(=O)N1N=C(c2ccccc2)O[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000096913465 185391119 /nfs/dbraw/zinc/39/11/19/185391119.db2.gz HGPKTFGSATYETK-CQSZACIVSA-N 0 0 301.258 2.427 1 5 DEBFRN O=[N+]([O-])c1ccc(-c2nnc3n2N[C@H](c2ccco2)S3)o1 ZINC000072175060 191070377 /nfs/dbraw/zinc/07/03/77/191070377.db2.gz RYEWFAHXJRAMEP-JTQLQIEISA-N 0 0 305.275 2.387 1 5 DEBFRN Cn1c2ccccc2cc2c(=O)n(-c3ccccc3)c(=O)nc1-2 ZINC000040893780 183147095 /nfs/dbraw/zinc/14/70/95/183147095.db2.gz PISWGBLVFPHOCG-UHFFFAOYSA-N 0 0 303.321 2.189 1 5 DEBFRN C[C@@H](Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1 ZINC000040976352 183153687 /nfs/dbraw/zinc/15/36/87/183153687.db2.gz PTQWEICYVNJUTJ-SNVBAGLBSA-N 0 0 321.358 2.415 1 5 DEBFRN COc1cc2c(cc1O)CC[N+]1([O-])CC=C3C=C[C@H](OC)C[C@]321 ZINC000040980916 183154589 /nfs/dbraw/zinc/15/45/89/183154589.db2.gz KJUGMBCUNNTOMY-ZWSMLAFMSA-N 0 0 315.369 2.382 1 5 DEBFRN COc1cc(OC[C@H]2CO2)cc2c1c(=O)c1ccccc1n2C ZINC000045290720 183495884 /nfs/dbraw/zinc/49/58/84/183495884.db2.gz SUAHNLBXEIMQMQ-LBPRGKRZSA-N 0 0 311.337 2.478 1 5 DEBFRN O=[N+]([O-])c1ccccc1-c1ccc(N2CCC(O)CC2)nn1 ZINC000027203908 134667935 /nfs/dbraw/zinc/66/79/35/134667935.db2.gz MCNXPIUSIOFZAX-UHFFFAOYSA-N 0 0 300.318 2.013 1 5 DEBFRN C[C@H](O)Cn1c(/C=C/c2ccc([N+](=O)[O-])cc2)ncc1[N+](=O)[O-] ZINC000096929049 185392301 /nfs/dbraw/zinc/39/23/01/185392301.db2.gz OMSWKYBSRSLCDV-QBBOHKLWSA-N 0 0 318.289 2.251 1 5 DEBFRN O=c1c2cc(Cl)ccc2nc2ccc(N3CCCC3)nn12 ZINC000004434595 181109749 /nfs/dbraw/zinc/10/97/49/181109749.db2.gz RVIFGXJNKWJBHI-UHFFFAOYSA-N 0 0 300.749 2.496 3 5 DEBFRN CC(=O)N1N=C(c2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000096913464 185391198 /nfs/dbraw/zinc/39/11/98/185391198.db2.gz HGPKTFGSATYETK-AWEZNQCLSA-N 0 0 301.258 2.427 1 5 DEBFRN COc1ccc(/C=C/c2ncc([N+](=O)[O-])n2C[C@H](C)O)cc1 ZINC000096929035 185392318 /nfs/dbraw/zinc/39/23/18/185392318.db2.gz LTMNBPYCDLQOBD-BWNDKRECSA-N 0 0 303.318 2.351 1 5 DEBFRN COc1cc([N+](=O)[O-])c(N2CCC(=O)NC2=O)cc1C(C)(C)C ZINC000084652968 192451289 /nfs/dbraw/zinc/45/12/89/192451289.db2.gz BMTIPWCCSAJECY-UHFFFAOYSA-N 0 0 321.333 2.347 1 5 DEBFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]1(O)c1cc(Cl)ccc1O ZINC000029310647 182559280 /nfs/dbraw/zinc/55/92/80/182559280.db2.gz YOOACWPSRVYQQL-CQSZACIVSA-N 0 0 320.688 2.142 1 5 DEBFRN CC[C@@H](C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2S1 ZINC000095582976 185380921 /nfs/dbraw/zinc/38/09/21/185380921.db2.gz YMPNHXLVHKEKFC-SSDOTTSWSA-N 0 0 315.376 2.133 1 5 DEBFRN O=C(Nc1nc2c(ccc(F)c2F)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000040565761 183103982 /nfs/dbraw/zinc/10/39/82/183103982.db2.gz FIIOSTLPFOSGCQ-UHFFFAOYSA-N 0 0 318.239 2.424 1 5 DEBFRN C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)c1ccc(O)cc12)C(=O)[O-] ZINC000144277420 717153114 /nfs/dbraw/zinc/15/31/14/717153114.db2.gz PYWQARTUKYQVMX-JVGUAYRASA-O 0 0 317.409 2.293 1 5 DEBFRN COc1c(O)c(CO)c2c3c(cc4ccc(O)cc4c31)NC2=O ZINC000013372590 290902211 /nfs/dbraw/zinc/90/22/11/290902211.db2.gz OPLABVRZSBPKCL-UHFFFAOYSA-N 0 0 311.293 2.471 1 5 biogenic,in-vitro DEBFRN O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccc([N+](=O)[O-])cc1 ZINC000005505431 181250381 /nfs/dbraw/zinc/25/03/81/181250381.db2.gz BPLOXGHFUHUKIW-UHIISALHSA-N 0 0 316.313 2.289 1 5 DEBFRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc2n[nH]cc2c1 ZINC000045168486 183487083 /nfs/dbraw/zinc/48/70/83/183487083.db2.gz BJWJPIRFVHBAHY-UHFFFAOYSA-N 0 0 308.253 2.272 1 5 DEBFRN O=C1OCC(NNc2ccc([N+](=O)[O-])cc2)=C1c1ccccc1 ZINC000066075923 184386775 /nfs/dbraw/zinc/38/67/75/184386775.db2.gz GJXXZFKSYRQBAV-UHFFFAOYSA-N 0 0 311.297 2.479 1 5 DEBFRN CCCCCC[C@@H]([C@H](C)O)[N+]1([O-])c2ncnc(N)c2NC1=O ZINC000169714033 717157019 /nfs/dbraw/zinc/15/70/19/717157019.db2.gz KQLKDNMOHIBDED-MOUQWJFJSA-N 0 0 309.370 2.143 1 5 DEBFRN CC[C@H](C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2S1 ZINC000095582977 185381112 /nfs/dbraw/zinc/38/11/12/185381112.db2.gz YMPNHXLVHKEKFC-ZETCQYMHSA-N 0 0 315.376 2.133 1 5 DEBFRN O=[N+]([O-])c1cccc(S(=O)(=O)c2cnc3[nH]cccc2-3)c1 ZINC000042921268 183317952 /nfs/dbraw/zinc/31/79/52/183317952.db2.gz OGGGLQTULLADHQ-UHFFFAOYSA-N 0 0 303.299 2.304 1 5 DEBFRN CCCCCC[C@H]([C@H](C)O)[N@@+]1([O-])c2ncnc(N)c2NC1=O ZINC000253752309 717168381 /nfs/dbraw/zinc/16/83/81/717168381.db2.gz KQLKDNMOHIBDED-QHJCOXKOSA-N 0 0 309.370 2.129 1 5 DEBFRN COc1ccccc1/C=C/c1ncc([N+](=O)[O-])n1C[C@H](C)O ZINC000096929047 185392220 /nfs/dbraw/zinc/39/22/20/185392220.db2.gz AGGPGFFVBRMLNI-AEZGRPFRSA-N 0 0 303.318 2.351 1 5 DEBFRN CN(C(=O)C(C)(C)O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000013649226 190638342 /nfs/dbraw/zinc/63/83/42/190638342.db2.gz QZPMSPBDFFTFCA-UHFFFAOYSA-N 0 0 306.240 2.347 1 5 DEBFRN CNc1ccc(OC)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001642742 180882693 /nfs/dbraw/zinc/88/26/93/180882693.db2.gz GZFALTFVEVCIOD-UHFFFAOYSA-N 0 0 322.342 2.478 1 5 DEBFRN O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2ccccn21 ZINC000096939349 185393067 /nfs/dbraw/zinc/39/30/67/185393067.db2.gz FZLPIOYVKBUAAZ-UHFFFAOYSA-N 0 0 317.326 2.216 1 5 DEBFRN O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccc([N+](=O)[O-])cc1 ZINC000005505433 181250520 /nfs/dbraw/zinc/25/05/20/181250520.db2.gz BPLOXGHFUHUKIW-SUNKGSAMSA-N 0 0 316.313 2.289 1 5 DEBFRN Cn1cc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccnc21 ZINC000043077702 183334451 /nfs/dbraw/zinc/33/44/51/183334451.db2.gz WICRTEAFBLVATA-UHFFFAOYSA-N 0 0 317.326 2.314 1 5 DEBFRN Cc1cccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c1 ZINC000006628137 181363197 /nfs/dbraw/zinc/36/31/97/181363197.db2.gz MYQFTXHTJYGNCW-UHFFFAOYSA-N 0 0 307.331 2.294 1 5 DEBFRN Cc1ccc(N)c(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c1 ZINC000096937618 185392942 /nfs/dbraw/zinc/39/29/42/185392942.db2.gz DTTVSQAEHUJZOV-UHFFFAOYSA-N 0 0 311.301 2.466 1 5 DEBFRN COC(=O)C1=C(C(C)C)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000076216793 191597183 /nfs/dbraw/zinc/59/71/83/191597183.db2.gz HVTWQRXLPHDMEC-CYBMUJFWSA-N 0 0 319.317 2.032 1 5 DEBFRN Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000040979839 183154162 /nfs/dbraw/zinc/15/41/62/183154162.db2.gz VWTSCMDSKZPDJE-UHFFFAOYSA-N 0 0 307.331 2.294 1 5 DEBFRN CCS(=O)(=O)c1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000103206198 193925160 /nfs/dbraw/zinc/92/51/60/193925160.db2.gz SLIRITISJLFWQB-UHFFFAOYSA-N 0 0 317.710 2.092 1 5 DEBFRN O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccc([N+](=O)[O-])cc1 ZINC000104175147 193989028 /nfs/dbraw/zinc/98/90/28/193989028.db2.gz BPLOXGHFUHUKIW-MISXGVKJSA-N 0 0 316.313 2.289 1 5 DEBFRN O=C(Oc1cccc2oc(=O)[nH]c21)c1ccccc1[N+](=O)[O-] ZINC000095603162 185382354 /nfs/dbraw/zinc/38/23/54/185382354.db2.gz CWOPTEVHAURXFG-UHFFFAOYSA-N 0 0 300.226 2.249 1 5 DEBFRN CN=C1N[C@@H](c2ccccc2)c2cc([N+](=O)[O-])ccc2N(C)C1=O ZINC000169321165 197740687 /nfs/dbraw/zinc/74/06/87/197740687.db2.gz ZMOJDUXNXWZWDQ-HNNXBMFYSA-N 0 0 324.340 2.279 1 5 DEBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2)cc1 ZINC000004103719 181073205 /nfs/dbraw/zinc/07/32/05/181073205.db2.gz RUQXZTHQFIRYFB-JLUCKKNBSA-N 0 0 320.370 2.037 1 5 DEBFRN O=[N+]([O-])c1cnc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000082154096 192361739 /nfs/dbraw/zinc/36/17/39/192361739.db2.gz KJXJMPGOVFOVAF-UHFFFAOYSA-N 0 0 300.274 2.461 1 5 DEBFRN COc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000072182389 191072770 /nfs/dbraw/zinc/07/27/70/191072770.db2.gz BUHYSCPNVFQTSO-UHFFFAOYSA-N 0 0 302.290 2.320 1 5 DEBFRN O=C1CS[C@@H](c2c(F)cccc2F)N1[C@H]1CC[C@@H]1[N+](=O)[O-] ZINC000040428807 183065336 /nfs/dbraw/zinc/06/53/36/183065336.db2.gz DIEVHEDSLKQSSU-KWBADKCTSA-N 0 0 314.313 2.347 1 5 DEBFRN CC(=O)c1c(NNc2ccc([N+](=O)[O-])cc2)cc(C)oc1=O ZINC000073280502 191300510 /nfs/dbraw/zinc/30/05/10/191300510.db2.gz UWUJLNLMQLXFOL-UHFFFAOYSA-N 0 0 303.274 2.498 1 5 DEBFRN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1 ZINC000015174390 181991734 /nfs/dbraw/zinc/99/17/34/181991734.db2.gz JAPFOGCBNAFZBR-UHFFFAOYSA-N 0 0 307.331 2.294 1 5 DEBFRN O=[N+]([O-])c1ccccc1C=C[C@H]1NC(=S)N2CCCCN12 ZINC000096282430 193609117 /nfs/dbraw/zinc/60/91/17/193609117.db2.gz IGPLHCWYTLSZRG-GWJCSSMESA-N 0 0 304.375 2.135 1 5 DEBFRN COc1cc2c(cc1O)C(=O)O[C@@H]1CC=C3CC[N+](C)([O-])[C@H]3[C@H]21 ZINC000006482993 717104730 /nfs/dbraw/zinc/10/47/30/717104730.db2.gz IRCPWLIFGUDILW-IPCZQBQASA-N 0 0 317.341 2.070 1 5 DEBFRN Cn1c([N+](=O)[O-])cnc1SCCOc1ccc([N+](=O)[O-])cc1 ZINC000169346989 197744538 /nfs/dbraw/zinc/74/45/38/197744538.db2.gz RZXAPWGXTZFMDW-UHFFFAOYSA-N 0 0 324.318 2.408 1 5 DEBFRN Cn1c([N+](=O)[O-])cnc1[C@H](O)c1cc(C(C)(C)C)ccc1O ZINC000001481713 180869407 /nfs/dbraw/zinc/86/94/07/180869407.db2.gz DBOZSKOENGSGEJ-CYBMUJFWSA-N 0 0 305.334 2.413 1 5 in-man DEBFRN C[C@H]1[C@H](NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CCC[C@@H]1C ZINC000004965039 181180362 /nfs/dbraw/zinc/18/03/62/181180362.db2.gz QETSVXHUMUSHDS-HBNTYKKESA-N 0 0 324.333 2.286 1 5 DEBFRN CC(=O)O[C@@H]1[C@@H]2CC[C@H]1[C@H]1N=NN(c3ccc([N+](=O)[O-])cc3)[C@H]21 ZINC000005858289 181290491 /nfs/dbraw/zinc/29/04/91/181290491.db2.gz HTDOPPBDHXBYCB-JARUQAPTSA-N 0 0 316.317 2.491 1 5 DEBFRN O=C(N=c1[nH]c2cc(F)c(F)cc2[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000040565233 183103011 /nfs/dbraw/zinc/10/30/11/183103011.db2.gz DTYRVUAKZAOGMF-UHFFFAOYSA-N 0 0 318.239 2.424 1 5 DEBFRN O=[N+]([O-])c1ccc(-c2ccc(N3CCC(O)CC3)nn2)cc1 ZINC000027204823 134668012 /nfs/dbraw/zinc/66/80/12/134668012.db2.gz NNALBRLRHKLYFA-UHFFFAOYSA-N 0 0 300.318 2.013 1 5 DEBFRN CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OS(C)(=O)=O ZINC000005355210 181233721 /nfs/dbraw/zinc/23/37/21/181233721.db2.gz XKKQXGQLSJXQOS-UHFFFAOYSA-N 0 0 318.307 2.139 1 5 DEBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCc1ccccc1 ZINC000098208728 717141863 /nfs/dbraw/zinc/14/18/63/717141863.db2.gz NFUBQNQOSNBRKK-UHFFFAOYSA-O 0 0 302.331 2.459 1 5 in-vitro DEBFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 ZINC000004965030 181180562 /nfs/dbraw/zinc/18/05/62/181180562.db2.gz QETSVXHUMUSHDS-AXFHLTTASA-N 0 0 324.333 2.286 1 5 DEBFRN CC(C)C(=O)NCCc1ccc(OC(=O)C(C)C)c([N+](=O)[O-])c1 ZINC000038960899 183013527 /nfs/dbraw/zinc/01/35/27/183013527.db2.gz HONOFWWWYXHBLN-UHFFFAOYSA-N 0 0 322.361 2.471 1 5 DEBFRN COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccccc1O ZINC000040846731 183140910 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