smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000001378683 361202013 /nfs/dbraw/zinc/20/20/13/361202013.db2.gz MEETXBCEHWUXGZ-UHFFFAOYSA-N 0 0 251.267 2.291 40 5 CEBBRN CC1([N+](=O)[O-])COP(=O)(Nc2ccccc2)OC1 ZINC000001674403 361216643 /nfs/dbraw/zinc/21/66/43/361216643.db2.gz BVBXWGAAGUKCMK-UHFFFAOYSA-N 0 0 272.197 2.289 40 5 CEBBRN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(O)c1 ZINC000001750215 361220919 /nfs/dbraw/zinc/22/09/19/361220919.db2.gz BIDSJTFCLFZENE-UHFFFAOYSA-N 0 0 272.260 2.482 40 5 CEBBRN CC(=O)NCCCOc1ccc([N+](=O)[O-])cc1Cl ZINC000001748594 361221027 /nfs/dbraw/zinc/22/10/27/361221027.db2.gz XCPFOYPRNXRLSE-UHFFFAOYSA-N 0 0 272.688 2.153 40 5 CEBBRN CN1C(=O)S/C(=C\c2ccccc2[N+](=O)[O-])C1=O ZINC000008375510 361342069 /nfs/dbraw/zinc/34/20/69/361342069.db2.gz NGIRVZJJWJWWQX-TWGQIWQCSA-N 0 0 264.262 2.261 40 5 CEBBRN COc1cc([N+](=O)[O-])c(OC)cc1NC(=O)c1ccco1 ZINC000013425515 361427327 /nfs/dbraw/zinc/42/73/27/361427327.db2.gz MYAZTTFRIJDQQQ-UHFFFAOYSA-N 0 0 292.247 2.457 40 5 CEBBRN CN1CN=C(Sc2ccc(Cl)cc2[N+](=O)[O-])NC1 ZINC000031769106 361718519 /nfs/dbraw/zinc/71/85/19/361718519.db2.gz ASYCAVFPLLVCSJ-UHFFFAOYSA-N 0 0 286.744 2.146 40 5 CEBBRN COC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000095093447 364338689 /nfs/dbraw/zinc/33/86/89/364338689.db2.gz PQCKYJGCSKXVGG-UHFFFAOYSA-N 0 0 263.171 2.329 40 5 CEBBRN CN1C(=S)N=NC1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000116937290 365082425 /nfs/dbraw/zinc/08/24/25/365082425.db2.gz JJPHDAWYZZVMNP-UHFFFAOYSA-N 0 0 270.701 2.332 40 5 CEBBRN OCCNC(=S)Nc1cc2cccnc2c2ncccc12 ZINC000408974927 375518105 /nfs/dbraw/zinc/51/81/05/375518105.db2.gz FZGLOYUCLHNCDX-UHFFFAOYSA-N 0 0 298.371 2.062 40 5 CEBBRN CCn1cc([N+](=O)[O-])c(NCCc2cccc(OC)c2)n1 ZINC000095098501 184944603 /nfs/dbraw/zinc/94/46/03/184944603.db2.gz GZWOGPKZKZUMHL-UHFFFAOYSA-N 0 0 290.323 2.474 40 5 CEBBRN COc1c2c(c3c(c1O)c(=O)c1ccccc1n3C)OCO2 ZINC000004822336 170023309 /nfs/dbraw/zinc/02/33/09/170023309.db2.gz GSMOOICPKHHWCP-UHFFFAOYSA-N 0 0 299.282 2.135 40 5 CEBBRN CCOC(=O)N1CCC(Nc2cccnc2[N+](=O)[O-])CC1 ZINC000098187027 260302546 /nfs/dbraw/zinc/30/25/46/260302546.db2.gz MUXHNFPXSRWSLD-UHFFFAOYSA-N 0 0 294.311 2.023 40 5 CEBBRN COc1c2c(c(OC)c3c(=O)c4ccccc4[nH]c13)OCO2 ZINC000004824381 277792152 /nfs/dbraw/zinc/79/21/52/277792152.db2.gz XKWQECWFQVTROA-UHFFFAOYSA-N 0 0 299.282 2.427 40 5 CEBBRN CC1(C)CC(=O)C2=C(c3ccc([N+](=O)[O-])cc3)NN[C@H]2C1 ZINC000228928937 278185979 /nfs/dbraw/zinc/18/59/79/278185979.db2.gz GIJZHENPDJYGKH-WCQYABFASA-N 0 0 287.319 2.276 40 5 CEBBRN Cc1nnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000004596728 279228410 /nfs/dbraw/zinc/22/84/10/279228410.db2.gz RHTRJINWAFTKMI-UHFFFAOYSA-N 0 0 279.281 2.399 40 5 CEBBRN Cc1ccc(F)c2c1ncc1c2sc(N)nc1=O ZINC000064874848 524837862 /nfs/dbraw/zinc/83/78/62/524837862.db2.gz DPZROEKLFDHALF-UHFFFAOYSA-N 0 0 261.281 2.234 40 5 CEBBRN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccn1 ZINC000003507551 343352667 /nfs/dbraw/zinc/35/26/67/343352667.db2.gz KPKMCKUNUAKKQL-UHFFFAOYSA-N 0 0 258.233 2.347 40 5 CEBBRN COC(=O)c1cc(OC)c(Br)cc1[N+](=O)[O-] ZINC000222000104 344540041 /nfs/dbraw/zinc/54/00/41/344540041.db2.gz HBRVKIMKZSYQHS-UHFFFAOYSA-N 0 0 290.069 2.153 40 5 CEBBRN O=C1c2ccccc2C(=O)N1OCc1cccc([N+](=O)[O-])c1 ZINC000001717549 361219877 /nfs/dbraw/zinc/21/98/77/361219877.db2.gz MXLWOFFKIKAHTG-UHFFFAOYSA-N 0 0 298.254 2.323 40 5 CEBBRN Cc1ccc(NC(=O)CN2CCCCC2)cc1[N+](=O)[O-] ZINC000016442248 361488822 /nfs/dbraw/zinc/48/88/22/361488822.db2.gz UJIYSYFTKJWITQ-UHFFFAOYSA-N 0 0 277.324 2.328 40 5 CEBBRN COc1cc(C=O)c(OCC(C)C)c([N+](=O)[O-])c1 ZINC000225274079 189746274 /nfs/dbraw/zinc/74/62/74/189746274.db2.gz OBIIRKQNZAETMU-UHFFFAOYSA-N 0 0 253.254 2.451 40 5 CEBBRN C[C@H]1CCC[C@H](C)N1c1ccc([N+](=O)[O-])c(N)n1 ZINC000216939206 370192086 /nfs/dbraw/zinc/19/20/86/370192086.db2.gz YFJTZSOSEOUONU-IUCAKERBSA-N 0 0 250.302 2.339 40 5 CEBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1=CCCCC1 ZINC000223975397 370274828 /nfs/dbraw/zinc/27/48/28/370274828.db2.gz HUMZCMYHNAKYQV-UHFFFAOYSA-N 0 0 296.348 2.374 40 5 CEBBRN C[C@H]1CCCCN1C(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000253568867 371530845 /nfs/dbraw/zinc/53/08/45/371530845.db2.gz LTBPBCFGTHDELE-VIFPVBQESA-N 0 0 263.301 2.211 40 5 CEBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCCSC1=S ZINC000001607500 296226188 /nfs/dbraw/zinc/22/61/88/296226188.db2.gz MUCLIAWEOPBDLW-UHFFFAOYSA-N 0 0 282.346 2.459 40 5 CEBBRN COc1ccc([N+](=O)[O-])cc1-c1nnc2ccccn21 ZINC000261366206 190039272 /nfs/dbraw/zinc/03/92/72/190039272.db2.gz XYUYXKHAAXJZHJ-UHFFFAOYSA-N 0 0 270.248 2.313 40 5 CEBBRN O=C(OCC1CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001638513 169730797 /nfs/dbraw/zinc/73/07/97/169730797.db2.gz XXTXKCCSHDGFQY-UHFFFAOYSA-N 0 0 266.209 2.070 40 5 CEBBRN COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34 ZINC000014445203 394464487 /nfs/dbraw/zinc/46/44/87/394464487.db2.gz OWCRARVHWCCRAG-UHFFFAOYSA-N 0 0 250.257 2.447 40 5 biogenic,in-vitro CEBBRN CN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000199798908 400297354 /nfs/dbraw/zinc/29/73/54/400297354.db2.gz XHCSCOAYSPWHAA-UHFFFAOYSA-N 0 0 294.702 2.243 40 5 CEBBRN COc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cn1 ZINC000005393963 170094357 /nfs/dbraw/zinc/09/43/57/170094357.db2.gz JWWWRUROTDKMPI-UHFFFAOYSA-N 0 0 273.248 2.251 40 5 CEBBRN COC(=O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1 ZINC000022797105 171399564 /nfs/dbraw/zinc/39/95/64/171399564.db2.gz GPZCVQCGUKNMHF-UHFFFAOYSA-N 0 0 287.275 2.389 40 5 CEBBRN Cc1nc2c([N+](=O)[O-])cccn2c1-c1csc(N)n1 ZINC000004244114 279110310 /nfs/dbraw/zinc/11/03/10/279110310.db2.gz GQTKXKQMJXKUDL-UHFFFAOYSA-N 0 0 275.293 2.257 40 5 CEBBRN Nc1nc2ccccc2c(Br)c1[N+](=O)[O-] ZINC000071256338 279709195 /nfs/dbraw/zinc/70/91/95/279709195.db2.gz VUXSIWMDJFNEIJ-UHFFFAOYSA-N 0 0 268.070 2.488 40 5 CEBBRN O=[N+]([O-])c1cccc(F)c1NC1CCC(O)CC1 ZINC000067800537 362925849 /nfs/dbraw/zinc/92/58/49/362925849.db2.gz DOCJRGFQFWNBLW-UHFFFAOYSA-N 0 0 254.261 2.449 40 5 CEBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)NC2CCCCC2)c1 ZINC000133889184 366264182 /nfs/dbraw/zinc/26/41/82/366264182.db2.gz RTHXXZDUCKYNKW-UHFFFAOYSA-N 0 0 298.364 2.347 40 5 CEBBRN O=c1ccnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1 ZINC000016385888 361487012 /nfs/dbraw/zinc/48/70/12/361487012.db2.gz AVHZRVAXTRQUQB-UHFFFAOYSA-N 0 0 294.248 2.150 40 5 CEBBRN O=[N+]([O-])c1ccc([C@@H]2OC(c3ccccc3)=N[C@@H]2CO)cc1 ZINC000016698252 361496611 /nfs/dbraw/zinc/49/66/11/361496611.db2.gz SSMAYPAWAVLZAT-CABCVRRESA-N 0 0 298.298 2.474 40 5 CEBBRN CCCNc1c([N+](=O)[O-])cc(C(=O)OC)cc1[N+](=O)[O-] ZINC000026509033 361641841 /nfs/dbraw/zinc/64/18/41/361641841.db2.gz QIPYKWVLEZLZHW-UHFFFAOYSA-N 0 0 283.240 2.112 40 5 CEBBRN CCN1C(=O)N/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O ZINC000409240294 375519821 /nfs/dbraw/zinc/51/98/21/375519821.db2.gz GHVHAQCIGKOYFC-PAQHSLSSSA-N 0 0 287.275 2.064 40 5 CEBBRN Cc1cc([N+](=O)[O-])cc(Cl)c1N1CCOCC1 ZINC000045957709 394510227 /nfs/dbraw/zinc/51/02/27/394510227.db2.gz RNXMOQRGLMGUHT-UHFFFAOYSA-N 0 0 256.689 2.393 40 5 CEBBRN Cc1ncc([N+](=O)[O-])n1Cc1ccc([N+](=O)[O-])cc1 ZINC000049418704 394546675 /nfs/dbraw/zinc/54/66/75/394546675.db2.gz DWKQMUZLFXAQTD-UHFFFAOYSA-N 0 0 262.225 2.056 40 5 CEBBRN Nc1cnccc1C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000199711439 395470336 /nfs/dbraw/zinc/47/03/36/395470336.db2.gz WDOGTLMVKJJXCW-UHFFFAOYSA-N 0 0 277.667 2.456 40 5 CEBBRN Cc1ccc(NC(=S)NC(=O)C(C)C)c([N+](=O)[O-])c1 ZINC000009064102 170362818 /nfs/dbraw/zinc/36/28/18/170362818.db2.gz JAQFBLNMWMQWNY-UHFFFAOYSA-N 0 0 281.337 2.372 40 5 CEBBRN CC(C)OCCCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000015913702 170681786 /nfs/dbraw/zinc/68/17/86/170681786.db2.gz JLOFFQOXZWLWMV-UHFFFAOYSA-N 0 0 266.297 2.140 40 5 CEBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCCC1 ZINC000044904082 175275073 /nfs/dbraw/zinc/27/50/73/175275073.db2.gz BKURMYQVSQLWBJ-UHFFFAOYSA-N 0 0 298.364 2.466 40 5 CEBBRN CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1OC ZINC000045957437 175389311 /nfs/dbraw/zinc/38/93/11/175389311.db2.gz XMSLRWMASKOEPN-UHFFFAOYSA-N 0 0 259.645 2.434 40 5 CEBBRN CC(=O)Oc1cn(C(C)=O)c2cc([N+](=O)[O-])ccc12 ZINC000039244110 260171644 /nfs/dbraw/zinc/17/16/44/260171644.db2.gz CUHAPBLVXGVKGV-UHFFFAOYSA-N 0 0 262.221 2.135 40 5 CEBBRN COc1cc([N+](=O)[O-])c2nc(C)ccc2c1[N+](=O)[O-] ZINC000004945814 277389418 /nfs/dbraw/zinc/38/94/18/277389418.db2.gz JGXMWNIVIDLSHR-UHFFFAOYSA-N 0 0 263.209 2.368 40 5 CEBBRN Nc1c(Br)cnc(Br)c1[N+](=O)[O-] ZINC000098175250 295344819 /nfs/dbraw/zinc/34/48/19/295344819.db2.gz RIMVQGAVWDZYPC-UHFFFAOYSA-N 0 0 296.906 2.097 40 5 CEBBRN N[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1)c1ccccc1 ZINC000095533398 185005843 /nfs/dbraw/zinc/00/58/43/185005843.db2.gz VNTSLPDIIYDOAT-ZDUSSCGKSA-N 0 0 295.302 2.428 40 5 CEBBRN Cc1cc(F)cc2c1ncc1c2sc(N)nc1=O ZINC000064874769 362798636 /nfs/dbraw/zinc/79/86/36/362798636.db2.gz IAUPYLGKCDRVLT-UHFFFAOYSA-N 0 0 261.281 2.234 40 5 CEBBRN CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O ZINC000008375495 282660428 /nfs/dbraw/zinc/66/04/28/282660428.db2.gz SHYNMDOKJRLJFU-TWGQIWQCSA-N 0 0 264.262 2.261 40 5 CEBBRN O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000001599347 361210853 /nfs/dbraw/zinc/21/08/53/361210853.db2.gz CVSXXVZUGHBFQU-UHFFFAOYSA-N 0 0 279.273 2.363 40 5 CEBBRN CC1CCN(c2ccc([N+](=O)[O-])cc2-c2nn[nH]n2)CC1 ZINC000006709223 361339058 /nfs/dbraw/zinc/33/90/58/361339058.db2.gz NBGKIHAVNGYZOX-UHFFFAOYSA-N 0 0 288.311 2.011 40 5 CEBBRN CN(Cc1ccco1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016086290 361482811 /nfs/dbraw/zinc/48/28/11/361482811.db2.gz IUQSVCMVFYSPHN-UHFFFAOYSA-N 0 0 296.304 2.009 40 5 CEBBRN Nc1n[nH]c(Sc2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000225969864 370326318 /nfs/dbraw/zinc/32/63/18/370326318.db2.gz KSWXSNBAXKCNHC-UHFFFAOYSA-N 0 0 271.689 2.100 40 5 CEBBRN O=Cc1ccc(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000408580618 375513788 /nfs/dbraw/zinc/51/37/88/375513788.db2.gz DEJQHVAUMHIFTC-UHFFFAOYSA-N 0 0 296.238 2.208 40 5 CEBBRN CC1(C)CC(=O)C2=C(c3ccccc3[N+](=O)[O-])NN[C@@H]2C1 ZINC000228933692 394477121 /nfs/dbraw/zinc/47/71/21/394477121.db2.gz JDAAHQMNBVABNR-MFKMUULPSA-N 0 0 287.319 2.276 40 5 CEBBRN Cc1[nH][nH]c(=O)c1-n1c2ccccc2c(=O)c2ccccc21 ZINC000102583364 394710288 /nfs/dbraw/zinc/71/02/88/394710288.db2.gz YRMMAEIZMVBIAJ-OAHLLOKOSA-N 0 0 291.310 2.202 40 5 CEBBRN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccccn1 ZINC000005338726 170087245 /nfs/dbraw/zinc/08/72/45/170087245.db2.gz MRHBDINFCQFOTE-UKTHLTGXSA-N 0 0 295.254 2.334 40 5 CEBBRN CC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008555182 170340302 /nfs/dbraw/zinc/34/03/02/170340302.db2.gz IOWJTFKWSDNLKG-UHFFFAOYSA-N 0 0 273.701 2.081 40 5 CEBBRN O=Cc1cc(OCc2ccccn2)ccc1[N+](=O)[O-] ZINC000008702309 170347408 /nfs/dbraw/zinc/34/74/08/170347408.db2.gz KNSXHWVSCMAFBU-UHFFFAOYSA-N 0 0 258.233 2.381 40 5 CEBBRN COC(=O)c1cnc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000039956555 174179249 /nfs/dbraw/zinc/17/92/49/174179249.db2.gz WRRFHOMMVUUDBU-UHFFFAOYSA-N 0 0 287.275 2.389 40 5 CEBBRN CCN(CC)c1c(OC)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000045886661 276120848 /nfs/dbraw/zinc/12/08/48/276120848.db2.gz IORLPUKCOKJHTI-UHFFFAOYSA-N 0 0 269.257 2.358 40 5 CEBBRN Cc1c([N+](=O)[O-])c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])n1C ZINC000104128417 280257817 /nfs/dbraw/zinc/25/78/17/280257817.db2.gz UTZKVBLHDOGYHJ-UHFFFAOYSA-N 0 0 280.196 2.211 40 5 CEBBRN CC1(C)CC(=O)C2=C(c3ccccc3[N+](=O)[O-])NN[C@H]2C1 ZINC000228933674 280896538 /nfs/dbraw/zinc/89/65/38/280896538.db2.gz JDAAHQMNBVABNR-GWCFXTLKSA-N 0 0 287.319 2.276 40 5 CEBBRN CN(C)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O ZINC000017252215 282151301 /nfs/dbraw/zinc/15/13/01/282151301.db2.gz KDMUDFDUCZHUEI-JXMROGBWSA-N 0 0 293.304 2.108 40 5 CEBBRN CCOC(=O)c1c2cccccc2n2c1nc(C)cc2=O ZINC000001620178 361212205 /nfs/dbraw/zinc/21/22/05/361212205.db2.gz NQSVQZSJADGUFD-UHFFFAOYSA-N 0 0 282.299 2.333 40 5 CEBBRN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1N[C@H]1c1ccccc1 ZINC000001686008 361217096 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/nfs/dbraw/zinc/19/65/78/370196578.db2.gz WVBRRXODVCLGCY-CQSZACIVSA-N 0 0 280.324 2.083 40 5 CEBBRN O=C(NCc1cccnc1)C1(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000225990650 370327837 /nfs/dbraw/zinc/32/78/37/370327837.db2.gz YZBDYJKRCKTHRJ-UHFFFAOYSA-N 0 0 297.314 2.338 40 5 CEBBRN O=[N+]([O-])[C@H]1C=CC=C2N=NC(I)=C21 ZINC000329067745 376929749 /nfs/dbraw/zinc/92/97/49/376929749.db2.gz YKPGIQLHIKSDDR-YFKPBYRVSA-N 0 0 289.032 2.198 40 5 CEBBRN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(O)cc1 ZINC000004746691 285017527 /nfs/dbraw/zinc/01/75/27/285017527.db2.gz HZVSNLPJLKNYOJ-UHFFFAOYSA-N 0 0 284.227 2.101 40 5 CEBBRN O=C1N=C2C=CC=CN2/C1=C/c1ccccc1[N+](=O)[O-] ZINC000005583229 296355719 /nfs/dbraw/zinc/35/57/19/296355719.db2.gz ZVZPULNHCUEQFM-FMIVXFBMSA-N 0 0 267.244 2.260 40 5 CEBBRN O=[N+]([O-])c1cc2c(cc1[C@@H](O)c1ccccc1)OCCO2 ZINC000004290854 296502178 /nfs/dbraw/zinc/50/21/78/296502178.db2.gz GREOREPQVLIOEU-HNNXBMFYSA-N 0 0 287.271 2.448 40 5 CEBBRN COc1c2c(cc3c1c(=O)c1ccccc1n3C)OCO2 ZINC000005495493 170104251 /nfs/dbraw/zinc/10/42/51/170104251.db2.gz ULBVHYNIDQSMFC-UHFFFAOYSA-N 0 0 283.283 2.429 40 5 biogenic,in-vitro CEBBRN C[C@@H]1CCCN(C(=O)Cc2ccccc2[N+](=O)[O-])C1 ZINC000005672580 170126374 /nfs/dbraw/zinc/12/63/74/170126374.db2.gz KQLTVEDSJRCVFZ-LLVKDONJSA-N 0 0 262.309 2.396 40 5 CEBBRN O=[N+]([O-])c1cccc(-c2noc([C@@H]3CCCO3)n2)c1 ZINC000216668248 414843222 /nfs/dbraw/zinc/84/32/22/414843222.db2.gz FPIKZUQSUXOMGR-JTQLQIEISA-N 0 0 261.237 2.496 40 5 CEBBRN CC(=O)N1CCc2cc([N+](=O)[O-])cc(Br)c21 ZINC000005431900 275471140 /nfs/dbraw/zinc/47/11/40/275471140.db2.gz YAKJWJNRDAXRIX-UHFFFAOYSA-N 0 0 285.097 2.266 40 5 CEBBRN CC(=O)Nc1cc(N(C)C)c([N+](=O)[O-])cc1Cl ZINC000045891667 275488457 /nfs/dbraw/zinc/48/84/57/275488457.db2.gz XXRNVYSFWXYTCH-UHFFFAOYSA-N 0 0 257.677 2.273 40 5 CEBBRN Cc1cc2nnn(-c3ncccc3[N+](=O)[O-])c2cc1C ZINC000013221130 301464061 /nfs/dbraw/zinc/46/40/61/301464061.db2.gz BUPBVSKOMHWRMS-UHFFFAOYSA-N 0 0 269.264 2.341 40 5 CEBBRN CCCCOC(=O)C=S([O-])c1ccccc1[N+](=O)[O-] ZINC000001796116 566964930 /nfs/dbraw/zinc/96/49/30/566964930.db2.gz JRDHLJOHUQCNHO-LJQANCHMSA-N 0 0 285.321 2.046 40 5 CEBBRN CCOC(=O)C[C@H](n1nc([N+](=O)[O-])cc1C)C(F)(F)F ZINC000685936640 567104134 /nfs/dbraw/zinc/10/41/34/567104134.db2.gz MSBKUDUJKVJIPK-ZETCQYMHSA-N 0 0 295.217 2.156 40 5 CEBBRN O=c1ccc(-c2cc([N+](=O)[O-])c(F)cc2F)c[nH]1 ZINC000096312071 344239527 /nfs/dbraw/zinc/23/95/27/344239527.db2.gz FHNGWRJTVLPAHH-UHFFFAOYSA-N 0 0 252.176 2.228 40 5 CEBBRN COC(=O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)o1 ZINC000085394324 179049125 /nfs/dbraw/zinc/04/91/25/179049125.db2.gz FWJGTABCWHBJIJ-UHFFFAOYSA-N 0 0 275.216 2.205 40 5 CEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)C(F)(F)F)cc1F ZINC000604221615 347406231 /nfs/dbraw/zinc/40/62/31/347406231.db2.gz MCHZOXVLJVQHHU-UHFFFAOYSA-N 0 0 273.163 2.027 40 5 CEBBRN NNc1c(Cl)cc(Br)cc1[N+](=O)[O-] ZINC000070462078 363088176 /nfs/dbraw/zinc/08/81/76/363088176.db2.gz FTHJTNZIPHFMQV-UHFFFAOYSA-N 0 0 266.482 2.296 40 5 CEBBRN O=C(OCC(=O)c1cccc([N+](=O)[O-])c1)c1ccco1 ZINC000000332876 361162468 /nfs/dbraw/zinc/16/24/68/361162468.db2.gz QMBNVUISFAHLSA-UHFFFAOYSA-N 0 0 275.216 2.228 40 5 CEBBRN CCC1([N+](=O)[O-])COC(CCc2ccccc2)OC1 ZINC000001590089 361209819 /nfs/dbraw/zinc/20/98/19/361209819.db2.gz IGJQNNWURHFKCA-UHFFFAOYSA-N 0 0 265.309 2.418 40 5 CEBBRN O=[N+]([O-])c1ccc(-c2nnnn2-c2ccccc2)cc1 ZINC000001602508 361211352 /nfs/dbraw/zinc/21/13/52/361211352.db2.gz IOLDWWUVEIYATK-UHFFFAOYSA-N 0 0 267.248 2.238 40 5 CEBBRN C[C@@H]1CCCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000004902651 361329291 /nfs/dbraw/zinc/32/92/91/361329291.db2.gz BRKZADLAVCZAMN-LLVKDONJSA-N 0 0 277.324 2.265 40 5 CEBBRN O=C(c1cccc(Cl)c1)n1ccc([N+](=O)[O-])n1 ZINC000002741962 284703131 /nfs/dbraw/zinc/70/31/31/284703131.db2.gz YXHLVNSDQMYNJF-UHFFFAOYSA-N 0 0 251.629 2.133 40 5 CEBBRN Cc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)o1 ZINC000001378752 169696754 /nfs/dbraw/zinc/69/67/54/169696754.db2.gz TXCSZGATYZKZGQ-UHFFFAOYSA-N 0 0 279.277 2.261 40 5 CEBBRN Cc1c(NC(=S)NC(=O)C(C)C)cccc1[N+](=O)[O-] ZINC000013983696 394464971 /nfs/dbraw/zinc/46/49/71/394464971.db2.gz PQMWRCRRFCTQKG-UHFFFAOYSA-N 0 0 281.337 2.372 40 5 CEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c1 ZINC000005027818 170057519 /nfs/dbraw/zinc/05/75/19/170057519.db2.gz UXQHTIJOCUWHAR-CWSCBRNRSA-N 0 0 296.348 2.062 40 5 CEBBRN CC1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000005500876 170105100 /nfs/dbraw/zinc/10/51/00/170105100.db2.gz AYJBMBXWGWEXFD-UHFFFAOYSA-N 0 0 262.309 2.396 40 5 CEBBRN Nc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005616550 170120403 /nfs/dbraw/zinc/12/04/03/170120403.db2.gz XLSOXGUGCIQDBN-UHFFFAOYSA-N 0 0 257.249 2.429 40 5 CEBBRN O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2)nc1 ZINC000007094651 170267064 /nfs/dbraw/zinc/26/70/64/170267064.db2.gz CPCXOBFPENMBTK-UHFFFAOYSA-N 0 0 288.332 2.476 40 5 CEBBRN Cc1cc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)ccc1[N+](=O)[O-] ZINC000010543135 170409279 /nfs/dbraw/zinc/40/92/79/170409279.db2.gz TZJSZFNNEJWWHR-ZIAGYGMSSA-N 0 0 292.335 2.279 40 5 CEBBRN CC[C@H](C)n1cc(I)c([N+](=O)[O-])n1 ZINC000072339358 176371473 /nfs/dbraw/zinc/37/14/73/176371473.db2.gz DXDJVNWBBLLENA-YFKPBYRVSA-N 0 0 295.080 2.367 40 5 CEBBRN CC(C)C(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008902433 277334981 /nfs/dbraw/zinc/33/49/81/277334981.db2.gz FTVWLUNYYBQNCA-UHFFFAOYSA-N 0 0 293.323 2.026 40 5 CEBBRN CCOC(=C/C(=O)NC)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000017140044 279520190 /nfs/dbraw/zinc/52/01/90/279520190.db2.gz CMVLODYSYMQOID-OWQKPFLESA-N 0 0 276.292 2.274 40 5 CEBBRN Cc1nc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c(=S)[nH]1 ZINC000008602559 282014849 /nfs/dbraw/zinc/01/48/49/282014849.db2.gz CCVUBXKWCPGEEI-UHFFFAOYSA-N 0 0 287.304 2.321 40 5 CEBBRN COc1cc2c(c(=O)c3ccccc3n2C)c(OC)c1O ZINC000031164718 640237252 /nfs/dbraw/zinc/23/72/52/640237252.db2.gz JENFZXAOWFNHSE-UHFFFAOYSA-N 0 0 285.299 2.415 40 5 biogenic,in-vitro CEBBRN Cc1nonc1OCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000059384005 362648615 /nfs/dbraw/zinc/64/86/15/362648615.db2.gz IWPFZRNHAXLDOT-UHFFFAOYSA-N 0 0 298.686 2.431 40 5 CEBBRN COCCCNc1ccc(C(C)=O)cc1[N+](=O)[O-] ZINC000067949549 362933228 /nfs/dbraw/zinc/93/32/28/362933228.db2.gz JTHVQFKSBVCMMI-UHFFFAOYSA-N 0 0 252.270 2.246 40 5 CEBBRN CCC[C@@H](C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000013939164 361445369 /nfs/dbraw/zinc/44/53/69/361445369.db2.gz VZOFWIYOICZGDZ-SECBINFHSA-N 0 0 272.326 2.062 40 5 CEBBRN CCc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1 ZINC000025249407 361622637 /nfs/dbraw/zinc/62/26/37/361622637.db2.gz VWAIFWYLMPBQCE-UHFFFAOYSA-N 0 0 295.280 2.335 40 5 CEBBRN CCC[C@@]1([N+](=O)[O-])COCN(C2CCCCC2)C1 ZINC000031925017 361722603 /nfs/dbraw/zinc/72/26/03/361722603.db2.gz YURAPZPHVWEHDL-ZDUSSCGKSA-N 0 0 256.346 2.424 40 5 CEBBRN CC(C)n1cc([N+](=O)[O-])c(OCC(F)(F)F)n1 ZINC000095098495 364340601 /nfs/dbraw/zinc/34/06/01/364340601.db2.gz CNHUXOVRLTYCKC-UHFFFAOYSA-N 0 0 253.180 2.313 40 5 CEBBRN CCCN1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502364 370196740 /nfs/dbraw/zinc/19/67/40/370196740.db2.gz JIRFQFNNVVHMBS-CQSZACIVSA-N 0 0 280.324 2.084 40 5 CEBBRN O=[N+]([O-])c1cc(C2N=NC(=S)N2)ccc1Cl ZINC000224970593 370283746 /nfs/dbraw/zinc/28/37/46/370283746.db2.gz ZHYNAVQHYFLEGI-UHFFFAOYSA-N 0 0 256.674 2.322 40 5 CEBBRN Cc1cc(Cl)nc(N2CC[C@H](F)C2)c1[N+](=O)[O-] ZINC000116188561 394756597 /nfs/dbraw/zinc/75/65/97/394756597.db2.gz UMCBBJJPBBMCDF-ZETCQYMHSA-N 0 0 259.668 2.500 40 5 CEBBRN Cc1nnc(Sc2ccc(C=O)cc2[N+](=O)[O-])o1 ZINC000007610283 170293526 /nfs/dbraw/zinc/29/35/26/170293526.db2.gz CBGHADYHFSJSBA-UHFFFAOYSA-N 0 0 265.250 2.250 40 5 CEBBRN COC(=O)c1cnc(NCc2cccs2)c([N+](=O)[O-])c1 ZINC000039956780 174179092 /nfs/dbraw/zinc/17/90/92/174179092.db2.gz FXHISJQSEOZAFS-UHFFFAOYSA-N 0 0 293.304 2.450 40 5 CEBBRN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1N[C@@H]1c1ccccc1 ZINC000072162149 176330070 /nfs/dbraw/zinc/33/00/70/176330070.db2.gz GTILPOPJXSGASQ-ZIAGYGMSSA-N 0 0 268.272 2.491 40 5 CEBBRN CCCC(=O)Nc1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1 ZINC000008560714 327734367 /nfs/dbraw/zinc/73/43/67/327734367.db2.gz ZPRRRBXYSVMWDP-UHFFFAOYSA-N 0 0 283.240 2.250 40 5 CEBBRN CCn1cc([N+](=O)[O-])c(C(=O)N2[C@H](C)CCC[C@@H]2C)n1 ZINC000017748702 230371840 /nfs/dbraw/zinc/37/18/40/230371840.db2.gz RUNRROGGRBXQKL-AOOOYVTPSA-N 0 0 280.328 2.214 40 5 CEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)CCc2ccncc2)c1 ZINC000000036692 343349581 /nfs/dbraw/zinc/34/95/81/343349581.db2.gz FNXPSHBBWZNINN-UHFFFAOYSA-N 0 0 292.316 2.006 40 5 CEBBRN Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000038171318 343433545 /nfs/dbraw/zinc/43/35/45/343433545.db2.gz FEJXQZAKAOGYBC-UHFFFAOYSA-N 0 0 274.236 2.334 40 5 CEBBRN Cc1cc(Cc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]n1 ZINC000199779694 540248900 /nfs/dbraw/zinc/24/89/00/540248900.db2.gz PVGYYNNXEHSDPW-UHFFFAOYSA-N 0 0 279.683 2.231 40 5 CEBBRN O=c1cc2nc3[nH]c4ccccc4c3nn2c(=S)[nH]1 ZINC000000031966 361117776 /nfs/dbraw/zinc/11/77/76/361117776.db2.gz ATFDDZYTGHMYHM-UHFFFAOYSA-N 0 0 269.289 2.194 40 5 CEBBRN CC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000000800915 361192385 /nfs/dbraw/zinc/19/23/85/361192385.db2.gz KGMARAMROHKVOT-UHFFFAOYSA-N 0 0 279.277 2.326 40 5 CEBBRN Cn1cc([N+](=O)[O-])c(C(=O)Nc2cccc3ncccc32)n1 ZINC000002733041 361246153 /nfs/dbraw/zinc/24/61/53/361246153.db2.gz FFRUKBIXDQNUKA-UHFFFAOYSA-N 0 0 297.274 2.129 40 5 CEBBRN O=C1CC[C@@H]([N+](=O)[O-])[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000004687229 361326703 /nfs/dbraw/zinc/32/67/03/361326703.db2.gz MEXRTFDAXUGQAT-VXGBXAGGSA-N 0 0 264.237 2.077 40 5 CEBBRN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2CC1 ZINC000004853032 285011635 /nfs/dbraw/zinc/01/16/35/285011635.db2.gz UDEPEWKJGUVSLA-IOQCUFBNSA-N 0 0 298.298 2.296 40 5 CEBBRN Cn1ncc2c1ncnc2Nc1ccc([N+](=O)[O-])cc1 ZINC000004366301 169962510 /nfs/dbraw/zinc/96/25/10/169962510.db2.gz RDIMDZOCSSKGCQ-UHFFFAOYSA-N 0 0 270.252 2.015 40 5 CEBBRN COCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C ZINC000004966559 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