smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000034180610 178271018 /nfs/dbraw/zinc/27/10/18/178271018.db2.gz XHNFMVZNYHOHIK-UHFFFAOYSA-N 1 2 203.201 2.089 10 5 BEBELO O=[N+]([O-])c1cc([C@@H]2CCCC[NH2+]2)ccc1O ZINC000309368767 347043731 /nfs/dbraw/zinc/04/37/31/347043731.db2.gz CIVIVRUQKIYSGC-VIFPVBQESA-N 1 2 222.244 2.115 10 5 BEBELO Cn1cccc/c1=[NH+]/c1ccc([N+](=O)[O-])cc1 ZINC000100545166 384647697 /nfs/dbraw/zinc/64/76/97/384647697.db2.gz TVEVGRGTUZEPBQ-SEYXRHQNSA-N 1 2 229.239 2.166 10 5 BEBELO CC(=O)c1cc([N+](=O)[O-])c(-n2cc[nH+]c2)s1 ZINC000082330630 643301709 /nfs/dbraw/zinc/30/17/09/643301709.db2.gz BCAMDHKVSSOHAE-UHFFFAOYSA-N 1 2 237.240 2.045 10 5 BEBELO Cc1cccc([N+](=O)[O-])c1NCc1[nH]cc[nH+]1 ZINC000083358549 179206529 /nfs/dbraw/zinc/20/65/29/179206529.db2.gz KNYIRGYPAHLLQH-UHFFFAOYSA-N 1 2 232.243 2.238 10 5 BEBELO CC(C)C[NH2+]Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000062733450 167010391 /nfs/dbraw/zinc/01/03/91/167010391.db2.gz MGFONDUQHXWZLS-UHFFFAOYSA-N 1 2 224.260 2.046 10 5 BEBELO C[NH+](C)/C=C/c1c(F)cccc1[N+](=O)[O-] ZINC000095879202 172351116 /nfs/dbraw/zinc/35/11/16/172351116.db2.gz OKUFRTYEXAOXQZ-VOTSOKGWSA-N 1 2 210.208 2.266 10 5 BEBELO C[C@@H]1CCC[N@@H+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000037911684 176108713 /nfs/dbraw/zinc/10/87/13/176108713.db2.gz IPFMHYMQRWYKOL-SNVBAGLBSA-N 1 2 248.282 2.262 10 5 BEBELO C[C@@H]1CCC[N@H+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000037911684 176108715 /nfs/dbraw/zinc/10/87/15/176108715.db2.gz IPFMHYMQRWYKOL-SNVBAGLBSA-N 1 2 248.282 2.262 10 5 BEBELO Cc1cc2[nH+]c(N)ccc2cc1[N+](=O)[O-] ZINC000026506489 178302417 /nfs/dbraw/zinc/30/24/17/178302417.db2.gz RZKRWSKISXOUOU-UHFFFAOYSA-N 1 2 203.201 2.034 10 5 BEBELO CC(C)(C)c1cn(-c2ccc([N+](=O)[O-])cn2)c[nH+]1 ZINC000145480276 344279063 /nfs/dbraw/zinc/27/90/63/344279063.db2.gz HOYMMMPHGRXZCW-UHFFFAOYSA-N 1 2 246.270 2.473 10 5 BEBELO CCn1cc[nH+]c1CNc1cccc([N+](=O)[O-])c1 ZINC000051922467 350654221 /nfs/dbraw/zinc/65/42/21/350654221.db2.gz LDSVGGMELKJMBV-UHFFFAOYSA-N 1 2 246.270 2.423 10 5 BEBELO Cn1ccccc1=[NH+]c1ccc([N+](=O)[O-])cc1 ZINC000253370610 527412127 /nfs/dbraw/zinc/41/21/27/527412127.db2.gz TVEVGRGTUZEPBQ-UHFFFAOYSA-N 1 2 229.239 2.166 10 5 BEBELO CC(C)[N@H+](C)CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000034989670 187257650 /nfs/dbraw/zinc/25/76/50/187257650.db2.gz GKUADCRBHNDTNV-UHFFFAOYSA-N 1 2 236.271 2.118 10 5 BEBELO CC(C)[N@@H+](C)CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000034989670 187257651 /nfs/dbraw/zinc/25/76/51/187257651.db2.gz GKUADCRBHNDTNV-UHFFFAOYSA-N 1 2 236.271 2.118 10 5 BEBELO CNc1cc(Nc2ccccc2[N+](=O)[O-])nc[nH+]1 ZINC000584635690 358320130 /nfs/dbraw/zinc/32/01/30/358320130.db2.gz AJZXYFMMDZKXHS-UHFFFAOYSA-N 1 2 245.242 2.170 10 5 BEBELO O=[N+]([O-])c1cnc2ccccc2c1-n1cc[nH+]c1 ZINC000125372346 384797145 /nfs/dbraw/zinc/79/71/45/384797145.db2.gz WZIRJMPMPFFXPX-UHFFFAOYSA-N 1 2 240.222 2.329 10 5 BEBELO CC[C@H](C)[NH2+]Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000083353175 171342875 /nfs/dbraw/zinc/34/28/75/171342875.db2.gz KPDJUQHUDXLAKI-QMMMGPOBSA-N 1 2 224.260 2.189 10 5 BEBELO CC[C@H](C)[NH2+]Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000072712537 171342924 /nfs/dbraw/zinc/34/29/24/171342924.db2.gz UEFIPURUWYLSJT-QMMMGPOBSA-N 1 2 224.260 2.189 10 5 BEBELO COc1ccc2nc3c(N)cc[nH+]c3cc2c1 ZINC000032254744 345760807 /nfs/dbraw/zinc/76/08/07/345760807.db2.gz QTXGFLKAYDICNN-UHFFFAOYSA-N 1 2 225.251 2.374 10 5 BEBELO C[NH+](C)/C=C\c1c(F)cccc1[N+](=O)[O-] ZINC000210811181 172352373 /nfs/dbraw/zinc/35/23/73/172352373.db2.gz OKUFRTYEXAOXQZ-SREVYHEPSA-N 1 2 210.208 2.266 10 5 BEBELO Cc1cn(-c2cccc([N+](=O)[O-])c2)c[nH+]1 ZINC000034438885 346282216 /nfs/dbraw/zinc/28/22/16/346282216.db2.gz AZWQZQUHDKKSJV-UHFFFAOYSA-N 1 2 203.201 2.089 10 5 BEBELO Cc1[nH]c[nH+]c1-c1ccccc1[N+](=O)[O-] ZINC000222022963 349988405 /nfs/dbraw/zinc/98/84/05/349988405.db2.gz LXOHLMIACNXZKO-UHFFFAOYSA-N 1 2 203.201 2.293 10 5 BEBELO Cc1cc([N+](=O)[O-])ccc1NCc1[nH]cc[nH+]1 ZINC000049715175 178272647 /nfs/dbraw/zinc/27/26/47/178272647.db2.gz MRHLLZBSSLGPOG-UHFFFAOYSA-N 1 2 232.243 2.238 10 5 BEBELO Cc1ccc([N+](=O)[O-])c(NCc2c[nH+]cn2C)c1 ZINC000125816533 388808966 /nfs/dbraw/zinc/80/89/66/388808966.db2.gz KDDKKBOEVJRERQ-UHFFFAOYSA-N 1 2 246.270 2.249 10 5 BEBELO Nc1ccc(-c2cc([N+](=O)[O-])ccc2F)c[nH+]1 ZINC000584880565 343081081 /nfs/dbraw/zinc/08/10/81/343081081.db2.gz GLEBFFGLCUQPEE-UHFFFAOYSA-N 1 2 233.202 2.208 10 5 BEBELO Cc1ccc(NCc2[nH]cc[nH+]2)c([N+](=O)[O-])c1 ZINC000049715168 178768308 /nfs/dbraw/zinc/76/83/08/178768308.db2.gz BEFQKFIDAALYEI-UHFFFAOYSA-N 1 2 232.243 2.238 10 5 BEBELO CC(C)(C)[NH2+]Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000057394903 541516771 /nfs/dbraw/zinc/51/67/71/541516771.db2.gz AMKLBESURGVRQR-UHFFFAOYSA-N 1 2 224.260 2.189 10 5 BEBELO Nc1ccc(-c2cccc([N+](=O)[O-])c2)c[nH+]1 ZINC000052886387 386261357 /nfs/dbraw/zinc/26/13/57/386261357.db2.gz GCFOYCVTZWWQDP-UHFFFAOYSA-N 1 2 215.212 2.239 10 5 BEBELO CC(C)C[NH2+]Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000058100459 167008020 /nfs/dbraw/zinc/00/80/20/167008020.db2.gz CKCZYZWPDLEJRX-UHFFFAOYSA-N 1 2 224.260 2.046 10 5 BEBELO C[C@H]1CCC[N@@H+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000037911685 177109342 /nfs/dbraw/zinc/10/93/42/177109342.db2.gz IPFMHYMQRWYKOL-JTQLQIEISA-N 1 2 248.282 2.262 10 5 BEBELO C[C@H]1CCC[N@H+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000037911685 177109343 /nfs/dbraw/zinc/10/93/43/177109343.db2.gz IPFMHYMQRWYKOL-JTQLQIEISA-N 1 2 248.282 2.262 10 5 BEBELO Nc1ccc(-c2ccc([N+](=O)[O-])c(F)c2)c[nH+]1 ZINC000584880582 343081327 /nfs/dbraw/zinc/08/13/27/343081327.db2.gz IAFUNSKFIKCESH-UHFFFAOYSA-N 1 2 233.202 2.208 10 5 BEBELO CC(C)c1cn(-c2ccc([N+](=O)[O-])cn2)c[nH+]1 ZINC000145466797 344277143 /nfs/dbraw/zinc/27/71/43/344277143.db2.gz OWJIUUMDEQULBG-UHFFFAOYSA-N 1 2 232.243 2.299 10 5 BEBELO O=[N+]([O-])c1cc([C@H]2CCCC[NH2+]2)ccc1O ZINC000309368766 343333135 /nfs/dbraw/zinc/33/31/35/343333135.db2.gz CIVIVRUQKIYSGC-SECBINFHSA-N 1 2 222.244 2.115 10 5 BEBELO Cc1[nH+]c[nH]c1CNc1ccccc1[N+](=O)[O-] ZINC000054795508 180121528 /nfs/dbraw/zinc/12/15/28/180121528.db2.gz GZWIJJBEXHPOQS-UHFFFAOYSA-N 1 2 232.243 2.238 10 5 BEBELO Cc1[nH]c[nH+]c1-c1ccc([N+](=O)[O-])cc1 ZINC000078844005 370606851 /nfs/dbraw/zinc/60/68/51/370606851.db2.gz UTPUSAPRMVLEDI-UHFFFAOYSA-N 1 2 203.201 2.293 10 5 BEBELO Cc1cc2[nH+]c(N)ccc2c(C)c1[N+](=O)[O-] ZINC000057348910 525677144 /nfs/dbraw/zinc/67/71/44/525677144.db2.gz CJNYNTSKRZDPEF-UHFFFAOYSA-N 1 2 217.228 2.342 10 5 BEBELO