smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C=CN(c2ccc3ccccc3n2)[C@H]1[N+](=O)[O-] ZINC000205415990 395472907 /nfs/dbraw/zinc/47/29/07/395472907.db2.gz IOAWBIOMHUECRR-ZDUSSCGKSA-N 0 0 256.265 2.018 2 5 CEBFRN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1 ZINC000013538873 170560494 /nfs/dbraw/zinc/56/04/94/170560494.db2.gz UUKMQWDTHJLSMU-WDZFZDKYSA-N 0 0 255.233 2.416 1 5 CEBFRN Cc1nc([N+](=O)[O-])cn1CCOCc1ccccc1 ZINC000028471700 171559969 /nfs/dbraw/zinc/55/99/69/171559969.db2.gz OPNDAXQXWALUDT-UHFFFAOYSA-N 0 0 261.281 2.317 1 5 CEBFRN COc1ccc2cc3c(=O)nc(SC)nc-3n(C)c2c1 ZINC000028651760 171569411 /nfs/dbraw/zinc/56/94/11/171569411.db2.gz OBGOAWLIOFPFKD-UHFFFAOYSA-N 0 0 287.344 2.164 1 5 CEBFRN Cc1cc(NC(=O)CC[N+](=O)[O-])ccc1Br ZINC000072141467 176323779 /nfs/dbraw/zinc/32/37/79/176323779.db2.gz DIXPICIQZDURFO-UHFFFAOYSA-N 0 0 287.113 2.363 1 5 CEBFRN CC(=O)c1cccc2oc3cc(=O)c(N)c(C(C)=O)c-3nc21 ZINC000005726488 170133503 /nfs/dbraw/zinc/13/35/03/170133503.db2.gz PIVVPJLTQXEBRS-UHFFFAOYSA-N 0 0 296.282 2.280 1 5 CEBFRN O=c1c2ccccc2ncn1CCC[N+]1([O-])CCCCC1 ZINC000103263017 185823109 /nfs/dbraw/zinc/82/31/09/185823109.db2.gz ZFMZONMLFGFBSW-UHFFFAOYSA-N 0 0 287.363 2.285 1 5 CEBFRN CC(=O)Nc1cc2nc3ccccc3oc-2cc1=O ZINC000004934508 170042203 /nfs/dbraw/zinc/04/22/03/170042203.db2.gz DWOBTNSFRDZSMA-UHFFFAOYSA-N 0 0 254.245 2.251 3 5 CEBFRN CC(=O)O[C@@H]1CCn2c3cc(C)c([N+](=O)[O-])cc3nc21 ZINC000005552999 170112249 /nfs/dbraw/zinc/11/22/49/170112249.db2.gz DEXLKNONEAEPLD-GFCCVEGCSA-N 0 0 275.264 2.261 1 5 CEBFRN Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1 ZINC000004103930 169931812 /nfs/dbraw/zinc/93/18/12/169931812.db2.gz HAPVMTUGLDBQDX-UHFFFAOYSA-N 0 0 280.331 2.151 3 5 CEBFRN CCOCc1cnc2c1c1[nH][nH]cc1cc2[N+](=O)[O-] ZINC000096910262 185129026 /nfs/dbraw/zinc/12/90/26/185129026.db2.gz CFZPDGSZWMRNSO-UHFFFAOYSA-N 0 0 260.253 2.489 1 5 CEBFRN O=C1c2cc([N+](=O)[O-])ccc2N[C@@H]2[C@@H](O)c3ccccc3N12 ZINC000005582789 170116053 /nfs/dbraw/zinc/11/60/53/170116053.db2.gz CBCYLHGYMCGJGE-KBPBESRZSA-N 0 0 297.270 2.040 1 5 CEBFRN COc1cc([N+](=O)[O-])cc2c1NC(=O)[C@@]2(C)SC ZINC000006491203 170206118 /nfs/dbraw/zinc/20/61/18/170206118.db2.gz XRTBRFNUYYOUGC-NSHDSACASA-N 0 0 268.294 2.134 1 5 CEBFRN COC(=O)c1cccc2nc3c(cccc3C(=O)OC)nc21 ZINC000014651196 170641043 /nfs/dbraw/zinc/64/10/43/170641043.db2.gz BKKXRPZAWAUFKA-UHFFFAOYSA-N 0 0 296.282 2.356 1 5 CEBFRN COc1cc(O)c(OC)c2c1c(=O)c1ccccc1n2C ZINC000049109390 522782778 /nfs/dbraw/zinc/78/27/78/522782778.db2.gz IUSDGCPJUCVNHX-UHFFFAOYSA-N 0 0 285.299 2.415 1 5 CEBFRN COc1ccc2oc3cccc(O)c3c(=O)c2c1O ZINC000014821916 560226873 /nfs/dbraw/zinc/22/68/73/560226873.db2.gz VBNCFORRCHBVEU-UHFFFAOYSA-N 0 0 258.229 2.366 3 5 in-vitro CEBFRN Cc1nc2cc([N+](=O)[O-])c(C3N=NC(=S)O3)cc2[nH]1 ZINC000096939221 185132786 /nfs/dbraw/zinc/13/27/86/185132786.db2.gz MZDLUDXGBNHETG-UHFFFAOYSA-N 0 0 277.265 2.118 1 5 CEBFRN COc1ccc2c(c1)cc1c(=O)nc(SC)nc-1n2C ZINC000028651757 171569534 /nfs/dbraw/zinc/56/95/34/171569534.db2.gz PTDXSPJKEPNYGW-UHFFFAOYSA-N 0 0 287.344 2.164 1 5 CEBFRN O=C1c2cc([N+](=O)[O-])ccc2N[C@H]2[C@@H](O)c3ccccc3N12 ZINC000005582791 170116197 /nfs/dbraw/zinc/11/61/97/170116197.db2.gz CBCYLHGYMCGJGE-UONOGXRCSA-N 0 0 297.270 2.040 1 5 CEBFRN CCCCCC[C@H]([C@H](C)O)[N@+]1([O-])C=Nc2c1ncnc2N ZINC000253640162 717166587 /nfs/dbraw/zinc/16/65/87/717166587.db2.gz IWVUOUJJDOENEH-ZDCWMAILSA-N 0 0 293.371 2.257 1 5 CEBFRN O=[N+]([O-])c1cnc(/C=C/c2ccccc2F)n1CCO ZINC000103255976 185821583 /nfs/dbraw/zinc/82/15/83/185821583.db2.gz DQWLUHWYDXLFMF-AATRIKPKSA-N 0 0 277.255 2.093 1 5 CEBFRN O=C1c2cc([N+](=O)[O-])ccc2N[C@@H]2[C@H](O)c3ccccc3N12 ZINC000005582790 170116248 /nfs/dbraw/zinc/11/62/48/170116248.db2.gz CBCYLHGYMCGJGE-KGLIPLIRSA-N 0 0 297.270 2.040 1 5 CEBFRN CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000035323634 172125990 /nfs/dbraw/zinc/12/59/90/172125990.db2.gz FFNPFJOEAUFBBY-UHFFFAOYSA-N 0 0 289.291 2.175 1 5 in-vivo CEBFRN CCOc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl ZINC000045347213 175361089 /nfs/dbraw/zinc/36/10/89/175361089.db2.gz NUBHDCGUYCARNG-UHFFFAOYSA-N 0 0 295.682 2.193 1 5 CEBFRN CCOc1c(Cl)cnn(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000045389529 175373957 /nfs/dbraw/zinc/37/39/57/175373957.db2.gz POFQHISBMLNCKS-UHFFFAOYSA-N 0 0 295.682 2.193 1 5 CEBFRN O=C(Cn1cnc2cccnc21)c1ccc([N+](=O)[O-])cc1 ZINC000082152542 177924739 /nfs/dbraw/zinc/92/47/39/177924739.db2.gz XCCRBQBHOWCSJO-UHFFFAOYSA-N 0 0 282.259 2.222 1 5 CEBFRN CN[S@@](=O)c1ccc2c(N)nc3ccccc3c2c1 ZINC000169350049 188660293 /nfs/dbraw/zinc/66/02/93/188660293.db2.gz AGOFMHDLPWLQBJ-IBGZPJMESA-N 0 0 271.345 2.212 1 5 CEBFRN CN(CCO)c1cc(=O)c2ccc3ccccc3c2o1 ZINC000013676969 170576719 /nfs/dbraw/zinc/57/67/19/170576719.db2.gz BOYDWFZSPCYMPP-UHFFFAOYSA-N 0 0 269.300 2.375 1 5 CEBFRN COC(=O)c1cccc2nc3c(N)cccc3nc21 ZINC000103223261 185817516 /nfs/dbraw/zinc/81/75/16/185817516.db2.gz HKCHCXXVUGMJPL-UHFFFAOYSA-N 0 0 253.261 2.152 1 5 CEBFRN COc1cc([N+](=O)[O-])cc2c1NC(=O)[C@]2(C)SC ZINC000005922558 170155749 /nfs/dbraw/zinc/15/57/49/170155749.db2.gz XRTBRFNUYYOUGC-LLVKDONJSA-N 0 0 268.294 2.134 1 5 CEBFRN COc1c(O)ccc2oc3cccc(O)c3c(=O)c21 ZINC000006403337 170198670 /nfs/dbraw/zinc/19/86/70/170198670.db2.gz HMNUZPXEMGNMTG-UHFFFAOYSA-N 0 0 258.229 2.366 1 5 biogenic,in-vitro CEBFRN Cn1c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1 ZINC000084670744 178912122 /nfs/dbraw/zinc/91/21/22/178912122.db2.gz DYPKMTZVVLPMGX-UHFFFAOYSA-N 0 0 269.260 2.237 1 5 CEBFRN O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1n2CCc2ccccc2-1 ZINC000038779168 174155549 /nfs/dbraw/zinc/15/55/49/174155549.db2.gz LAXNLXPYNKJTCC-UHFFFAOYSA-N 0 0 281.271 2.406 1 5 CEBFRN COc1c(O)cc2oc3cccc(O)c3c(=O)c2c1OC ZINC000014764175 560225765 /nfs/dbraw/zinc/22/57/65/560225765.db2.gz WGHXAVBNSLELQQ-UHFFFAOYSA-N 0 0 288.255 2.375 1 5 biogenic,in-vitro CEBFRN NC(=[NH2+])c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3[O-])nc2c1 ZINC000013863686 170605661 /nfs/dbraw/zinc/60/56/61/170605661.db2.gz XDLJIVLILSOHRM-UHFFFAOYSA-N 0 0 297.274 2.128 1 5 CEBFRN Cn1c(=O)c2cc([N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000095572500 185010140 /nfs/dbraw/zinc/01/01/40/185010140.db2.gz RLQMAWRDURABCV-UHFFFAOYSA-N 0 0 269.260 2.237 1 5 CEBFRN Cc1cccc2c1C(=O)[C@@H]1[C@H]3CCC[N+]3([O-])CC[C@H]1O2 ZINC000238745992 717162213 /nfs/dbraw/zinc/16/22/13/717162213.db2.gz LFOPKUNXBOAHAB-RFFPQWDSSA-N 0 0 273.332 2.436 1 5 CEBFRN O=c1ccsn1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000072171758 176332972 /nfs/dbraw/zinc/33/29/72/176332972.db2.gz AERQPUOSDNRWKO-UHFFFAOYSA-N 0 0 256.670 2.461 1 5 CEBFRN [O-][N+]12CCC[C@]34[C@H](C[C@H](O)[C@H]3CCC1)C[C@H]1CO[C@]42C1 ZINC000238769278 717163234 /nfs/dbraw/zinc/16/32/34/717163234.db2.gz CMSCBHTZEMGWKJ-GJQMDRQHSA-N 0 0 279.380 2.009 1 5 CEBFRN COC(=O)c1cccc(OCC(F)(F)F)c1[N+](=O)[O-] ZINC000147454310 344412237 /nfs/dbraw/zinc/41/22/37/344412237.db2.gz HMTDVGAWAMRDBY-UHFFFAOYSA-N 0 0 279.170 2.323 2 5 CEBFRN O=C1c2cc([N+](=O)[O-])ccc2N[C@H]2[C@H](O)c3ccccc3N12 ZINC000005582792 170116194 /nfs/dbraw/zinc/11/61/94/170116194.db2.gz CBCYLHGYMCGJGE-ZIAGYGMSSA-N 0 0 297.270 2.040 1 5 CEBFRN CC1(C)C=C(C(=O)NCCF)c2cc([N+](=O)[O-])ccc2O1 ZINC000040465584 174274538 /nfs/dbraw/zinc/27/45/38/174274538.db2.gz VTFSAJOETWTJPR-UHFFFAOYSA-N 0 0 294.282 2.235 1 5 CEBFRN COc1nc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(C)cc1C ZINC000066111680 524988443 /nfs/dbraw/zinc/98/84/43/524988443.db2.gz FQVQRRNUPDKHGS-GFCCVEGCSA-N 0 0 291.307 2.150 1 5 CEBFRN COc1c2c(cc3oc4ccc(O)cc4c(=O)c31)OCO2 ZINC000014764166 560225768 /nfs/dbraw/zinc/22/57/68/560225768.db2.gz QFXVMBHQFBMSEL-UHFFFAOYSA-N 0 0 286.239 2.389 1 5 biogenic,in-vitro CEBFRN C[C@@H](O)Cn1c(/C=C/c2ccccc2F)ncc1[N+](=O)[O-] ZINC000096929056 185132363 /nfs/dbraw/zinc/13/23/63/185132363.db2.gz QZJGEBWPYSXQCT-VQCYPWCPSA-N 0 0 291.282 2.482 1 5 CEBFRN COC(=O)c1cccc2nc3cc(N)ccc3nc21 ZINC000103223278 185817379 /nfs/dbraw/zinc/81/73/79/185817379.db2.gz RQRFYXAKUZCIAY-UHFFFAOYSA-N 0 0 253.261 2.152 1 5 CEBFRN COc1cc(=O)n2c3ccccc3c3ccnc1c32 ZINC000014445181 560221625 /nfs/dbraw/zinc/22/16/25/560221625.db2.gz DRUBOMIDMLWOQH-UHFFFAOYSA-N 0 0 250.257 2.447 1 5 in-vitro CEBFRN C[C@H](O)Cn1c(/C=C/c2cccc(F)c2)ncc1[N+](=O)[O-] ZINC000096929039 185131952 /nfs/dbraw/zinc/13/19/52/185131952.db2.gz MIPLDVCYAQRAAB-PORFMDCZSA-N 0 0 291.282 2.482 1 5 CEBFRN O=[N+]([O-])c1c2nc3n(c2cc2c1nc1n2CCC1)CCC3 ZINC000001644385 169732120 /nfs/dbraw/zinc/73/21/20/169732120.db2.gz ICOXOGBMLFBWQC-UHFFFAOYSA-N 0 0 283.291 2.187 1 5 CEBFRN Cc1onc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-] ZINC000004937399 170042532 /nfs/dbraw/zinc/04/25/32/170042532.db2.gz UEPBKNAZLDSRSL-UHFFFAOYSA-N 0 0 267.285 2.296 1 5 CEBFRN CC(C)CNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000035323810 172126219 /nfs/dbraw/zinc/12/62/19/172126219.db2.gz SQOMUNGALCHGKP-UHFFFAOYSA-N 0 0 289.291 2.031 1 5 CEBFRN O=[N+]([O-])C1([N+](=O)[O-])C=CC(Oc2ccccc2)=CC1 ZINC000086863101 327159103 /nfs/dbraw/zinc/15/91/03/327159103.db2.gz GEQDQSNQCVUTQS-UHFFFAOYSA-N 0 0 262.221 2.159 2 5 CEBFRN O=[N+]([O-])c1ccc2[nH]nc(OCc3ccccn3)c2c1 ZINC000005594503 170117574 /nfs/dbraw/zinc/11/75/74/170117574.db2.gz PNYGWYJRQVHVNS-UHFFFAOYSA-N 0 0 270.248 2.445 1 5 CEBFRN C[C@@H](O)Cn1c(/C=C/c2cccc(F)c2)ncc1[N+](=O)[O-] ZINC000096929040 185132020 /nfs/dbraw/zinc/13/20/20/185132020.db2.gz MIPLDVCYAQRAAB-BRAIEQGRSA-N 0 0 291.282 2.482 1 5 CEBFRN C[C@H](O)Cn1c(/C=C/c2ccc(F)cc2)ncc1[N+](=O)[O-] ZINC000096929043 185132504 /nfs/dbraw/zinc/13/25/04/185132504.db2.gz MPGMOOJZLONJHC-QBBOHKLWSA-N 0 0 291.282 2.482 1 5 CEBFRN COC(=O)c1cccc2nc3ccc(N)cc3nc21 ZINC000103223418 185816881 /nfs/dbraw/zinc/81/68/81/185816881.db2.gz WEFDHYBTPYSRBY-UHFFFAOYSA-N 0 0 253.261 2.152 1 5 CEBFRN COc1cccc2c(=O)c3c(O)cc(O)c(OC)c3oc12 ZINC000014764315 560225782 /nfs/dbraw/zinc/22/57/82/560225782.db2.gz OKHSSWSJVGEHDK-UHFFFAOYSA-N 0 0 288.255 2.375 1 5 biogenic,in-vitro CEBFRN COc1cc2c(cc1O)oc1cc(O)cc(OC)c1c2=O ZINC000014764527 290843568 /nfs/dbraw/zinc/84/35/68/290843568.db2.gz TZVWXRWZFWCCDO-UHFFFAOYSA-N 0 0 288.255 2.375 1 5 biogenic,in-vitro CEBFRN Cc1ccc(OC[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1 ZINC000034086756 171830946 /nfs/dbraw/zinc/83/09/46/171830946.db2.gz JPPUXKFAYBUGBC-CQSZACIVSA-N 0 0 289.291 2.330 1 5 CEBFRN O=[N+]([O-])c1ccc2c(c1)N(O)C1(CCCC1)N2O ZINC000086864009 327159407 /nfs/dbraw/zinc/15/94/07/327159407.db2.gz VQWRDGIEFVAPKK-UHFFFAOYSA-N 0 0 251.242 2.270 2 5 CEBFRN O=C(Cc1ccccc1[N+](=O)[O-])N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000000555164 361186789 /nfs/dbraw/zinc/18/67/89/361186789.db2.gz RQTRIAQNWDLFFL-LOWVWBTDSA-N 0 0 274.320 2.442 1 5 CEBFRN COc1ccc2c(=O)c3ccccc3n(C)c2c1CO ZINC000040862650 174425907 /nfs/dbraw/zinc/42/59/07/174425907.db2.gz FPQAKMPZMHCPGS-UHFFFAOYSA-N 0 0 269.300 2.193 1 5 CEBFRN O=c1c2ccccc2[nH]c2cc(OC[C@@H]3CO3)cc(O)c21 ZINC000049419253 527462615 /nfs/dbraw/zinc/46/26/15/527462615.db2.gz ZDFSKOYYYDHYCC-SNVBAGLBSA-N 0 0 283.283 2.165 1 5 CEBFRN COc1cc(O)c2oc3ccc(OC)c(O)c3c(=O)c2c1 ZINC000059587188 560082831 /nfs/dbraw/zinc/08/28/31/560082831.db2.gz WSUCDCNZSGRGSF-UHFFFAOYSA-N 0 0 288.255 2.375 1 5 biogenic,in-vitro CEBFRN CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c1ncnc2N ZINC000027302387 581093458 /nfs/dbraw/zinc/09/34/58/581093458.db2.gz IWVUOUJJDOENEH-CJGXVHQKSA-N 0 0 293.371 2.257 1 5 CEBFRN C[C@@H](O)Cn1c(/C=C/c2ccccc2)ncc1[N+](=O)[O-] ZINC000096924336 185131381 /nfs/dbraw/zinc/13/13/81/185131381.db2.gz PGAXTKXKXXHVHR-WSKFYRRCSA-N 0 0 273.292 2.343 1 5 CEBFRN C[C@@H](O)Cn1c(/C=C/c2ccc(F)cc2)ncc1[N+](=O)[O-] ZINC000096929044 185131900 /nfs/dbraw/zinc/13/19/00/185131900.db2.gz MPGMOOJZLONJHC-LJJSCBMDSA-N 0 0 291.282 2.482 1 5 CEBFRN Nc1nc2cc3c(cc2[nH]1)[nH]c1ccccc1c3=O ZINC000005939810 170159333 /nfs/dbraw/zinc/15/93/33/170159333.db2.gz VMHSQXUSMZTPTD-UHFFFAOYSA-N 0 0 250.261 2.140 1 5 CEBFRN Nc1cc(NC(=O)Cc2ccccc2)cc([N+](=O)[O-])c1 ZINC000034639379 171846843 /nfs/dbraw/zinc/84/68/43/171846843.db2.gz HMDZUJIHAZHJBY-UHFFFAOYSA-N 0 0 271.276 2.358 1 5 CEBFRN CCOC(=O)CSc1ccc([N+](=O)[O-])c(Cl)n1 ZINC000084154617 560046108 /nfs/dbraw/zinc/04/61/08/560046108.db2.gz HQFSXBYDATXHNT-UHFFFAOYSA-N 0 0 276.701 2.298 1 5 biogenic,in-vitro CEBFRN Cc1cc(=O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc2[nH]1 ZINC000169350230 188660399 /nfs/dbraw/zinc/66/03/99/188660399.db2.gz ZMQYZNBTAUBAKE-UHFFFAOYSA-N 0 0 270.248 2.319 1 5 CEBFRN Cc1ccn2c(nc3c2[nH]c(=O)c2ccccc32)n1 ZINC000045389610 175374315 /nfs/dbraw/zinc/37/43/15/175374315.db2.gz DPJGQPSYBWEMHW-UHFFFAOYSA-N 0 0 250.261 2.032 1 5 CEBFRN COc1ccc(O)c2c(=O)c3c(O)cc(O)cc3oc12 ZINC000014764437 560225969 /nfs/dbraw/zinc/22/59/69/560225969.db2.gz QNJCJDZKEAVOBJ-UHFFFAOYSA-N 0 0 274.228 2.072 1 5 biogenic,in-vitro CEBFRN COc1ccc(O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1 ZINC000095564096 185010633 /nfs/dbraw/zinc/01/06/33/185010633.db2.gz QOWSYXUGFNYFKI-UHFFFAOYSA-N 0 0 295.276 2.018 1 5 CEBFRN O=C(CC[N+](=O)[O-])Nc1ccc(Br)cc1 ZINC000072114442 176318488 /nfs/dbraw/zinc/31/84/88/176318488.db2.gz OBIKPBWOWGAFSY-UHFFFAOYSA-N 0 0 273.086 2.054 1 5 CEBFRN Cc1nn(C)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c1[N+]#N ZINC000038879523 174158797 /nfs/dbraw/zinc/15/87/97/174158797.db2.gz OPUZWVOVLUSGJZ-UHFFFAOYSA-O 0 0 287.259 2.374 1 5 CEBFRN COc1ccc(O)c2c(=O)c3ccc(O)cc3oc12 ZINC000014821982 560226862 /nfs/dbraw/zinc/22/68/62/560226862.db2.gz ANQQUCRTGKYCDZ-UHFFFAOYSA-N 0 0 258.229 2.366 1 5 in-vitro CEBFRN CCCCn1c(=O)nc2oc3ccccc3cc-2c1=O ZINC000095554760 185008617 /nfs/dbraw/zinc/00/86/17/185008617.db2.gz CSIRECVJZHJYBL-UHFFFAOYSA-N 0 0 270.288 2.255 1 5 CEBFRN C[C@H](O)Cn1c(/C=C/c2ccccc2F)ncc1[N+](=O)[O-] ZINC000096929055 185132484 /nfs/dbraw/zinc/13/24/84/185132484.db2.gz QZJGEBWPYSXQCT-FGEFZZPRSA-N 0 0 291.282 2.482 1 5 CEBFRN Cn1c2ccc([N+](=O)[O-])cc2c(=O)c2c(O)cc(O)cc21 ZINC000005615474 170120069 /nfs/dbraw/zinc/12/00/69/170120069.db2.gz CYBLUKVSMNILGW-UHFFFAOYSA-N 0 0 286.243 2.011 1 5 CEBFRN Cn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 ZINC000039023922 174161628 /nfs/dbraw/zinc/16/16/28/174161628.db2.gz ZQEXJLTVGDLNJA-UHFFFAOYSA-N 0 0 283.287 2.297 1 5 CEBFRN CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[N+](C)([O-])[C@H]2[C@@]31C ZINC000238767400 717163045 /nfs/dbraw/zinc/16/30/45/717163045.db2.gz RQDMKDHZQRCRSB-PALPPXOESA-N 0 0 279.380 2.173 1 5 CEBFRN Cn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O ZINC000095554246 185008559 /nfs/dbraw/zinc/00/85/59/185008559.db2.gz JOBGEKFFHGDIPU-UHFFFAOYSA-N 0 0 278.267 2.145 1 5 CEBFRN Nc1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000028001714 171543351 /nfs/dbraw/zinc/54/33/51/171543351.db2.gz KXYSVAJAXBSSKM-UHFFFAOYSA-N 0 0 278.289 2.010 1 5 CEBFRN C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 ZINC000004008978 278571403 /nfs/dbraw/zinc/57/14/03/278571403.db2.gz QPHSVVNVYBKYKQ-YBFQDZRDSA-N 0 0 298.298 2.296 1 5 CEBFRN COc1c(O)cc2oc3cccc(O)c3c(=O)c2c1O ZINC000014764172 560225771 /nfs/dbraw/zinc/22/57/71/560225771.db2.gz SLPZRZRPLQECGV-UHFFFAOYSA-N 0 0 274.228 2.072 1 5 biogenic,in-vitro CEBFRN COc1cc(O)c2c(c1)oc1cc(O)c(OC)cc1c2=O ZINC000014764530 560225933 /nfs/dbraw/zinc/22/59/33/560225933.db2.gz FLTBKCJDQMNPTA-UHFFFAOYSA-N 0 0 288.255 2.375 1 5 biogenic,in-vitro CEBFRN CCCCCC[C@H]([C@H](C)O)[N@@+]1([O-])C=Nc2c1ncnc2N ZINC000253640159 717166647 /nfs/dbraw/zinc/16/66/47/717166647.db2.gz IWVUOUJJDOENEH-QQKBFRNYSA-N 0 0 293.371 2.257 1 5 CEBFRN O=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccccc1 ZINC000039126882 174163519 /nfs/dbraw/zinc/16/35/19/174163519.db2.gz HKGFJQWIKQMOHY-UHFFFAOYSA-N 0 0 269.260 2.286 1 5 CEBFRN CCOC(=O)[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@H]2OCC[C@H]21 ZINC000005499722 170104761 /nfs/dbraw/zinc/10/47/61/170104761.db2.gz LSBZGHKWZHJEQW-TVYUQYBPSA-N 0 0 292.291 2.030 1 5 CEBFRN COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)=NCC3 ZINC000005757799 170137327 /nfs/dbraw/zinc/13/73/27/170137327.db2.gz XYJUSDKNMGLBEZ-UHFFFAOYSA-N 0 0 259.265 2.450 1 5 CEBFRN Cc1ncc([N+](=O)[O-])n1CCNc1ccc([N+](=O)[O-])cc1 ZINC000098084127 185684919 /nfs/dbraw/zinc/68/49/19/185684919.db2.gz SBBQMMGJGKPSQZ-UHFFFAOYSA-N 0 0 291.267 2.120 1 5 CEBFRN Cc1cccc(C(=O)/N=c2\sccn2C)c1[N+](=O)[O-] ZINC000015974684 170684589 /nfs/dbraw/zinc/68/45/89/170684589.db2.gz YTHYTPGVHVCBTE-SEYXRHQNSA-N 0 0 277.305 2.044 1 5 CEBFRN CC[C@H](C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000035323804 172126364 /nfs/dbraw/zinc/12/63/64/172126364.db2.gz ZSFYKWIMSBDHTR-QMMMGPOBSA-N 0 0 289.291 2.174 1 5 CEBFRN CC1(C)C=C(C(=O)NC2CC2)c2cc([N+](=O)[O-])ccc2O1 ZINC000040631720 174358304 /nfs/dbraw/zinc/35/83/04/174358304.db2.gz MEGSKOPMTGIQAZ-UHFFFAOYSA-N 0 0 288.303 2.428 1 5 CEBFRN COc1cc2c(=O)c3c(O)cccc3oc2c(O)c1OC ZINC000014764566 560225968 /nfs/dbraw/zinc/22/59/68/560225968.db2.gz HJFHTGGYJGLTDE-UHFFFAOYSA-N 0 0 288.255 2.375 1 5 biogenic,in-vitro CEBFRN Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccco2)o1 ZINC000103281364 185825633 /nfs/dbraw/zinc/82/56/33/185825633.db2.gz WBTIXSHWMNHTDA-UHFFFAOYSA-N 0 0 260.209 2.243 1 5 CEBFRN O=c1c2ccccc2[nH]c2cc(OC[C@H]3CO3)cc(O)c21 ZINC000049419255 527463357 /nfs/dbraw/zinc/46/33/57/527463357.db2.gz ZDFSKOYYYDHYCC-JTQLQIEISA-N 0 0 283.283 2.165 1 5 CEBFRN COc1cc2c(cc1O)oc1cccc(O)c1c2=O ZINC000014822024 560226822 /nfs/dbraw/zinc/22/68/22/560226822.db2.gz ZPHCTBYBIZXYGV-UHFFFAOYSA-N 0 0 258.229 2.366 1 5 biogenic,in-vitro CEBFRN O=c1nc(N2CCOCC2)oc2ccc3ccccc3c12 ZINC000072176746 134981211 /nfs/dbraw/zinc/98/12/11/134981211.db2.gz OGOAHUWJEYJQRQ-UHFFFAOYSA-N 0 0 282.299 2.178 1 5 CEBFRN CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 ZINC000040466022 174274972 /nfs/dbraw/zinc/27/49/72/174274972.db2.gz IOZBBXFCQRHZJG-UHFFFAOYSA-N 0 0 276.292 2.285 1 5 CEBFRN CCCOC(=O)CSc1ncccc1[N+](=O)[O-] ZINC000084154646 290840340 /nfs/dbraw/zinc/84/03/40/290840340.db2.gz VJGFOIZSBBLPNX-UHFFFAOYSA-N 0 0 256.283 2.035 1 5 biogenic,in-vitro CEBFRN COc1c(O)cc(O)c2c(=O)c3cccc(O)c3oc12 ZINC000014764309 560225836 /nfs/dbraw/zinc/22/58/36/560225836.db2.gz WAIHENVJPZAPFP-UHFFFAOYSA-N 0 0 274.228 2.072 1 5 biogenic,in-vitro CEBFRN CCCCNC(=O)[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000008829400 170356970 /nfs/dbraw/zinc/35/69/70/170356970.db2.gz UBBRZGGHVUJGLO-CYBMUJFWSA-N 0 0 291.307 2.004 3 5 CEBFRN Cc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1 ZINC000045302966 175355886 /nfs/dbraw/zinc/35/58/86/175355886.db2.gz KSSYXLRBVLRCGN-UHFFFAOYSA-N 0 0 278.271 2.435 1 5 CEBFRN Nc1ccccc1Nc1ccc([N+](=O)[O-])c2nc[nH]c(=O)c12 ZINC000096937617 185133389 /nfs/dbraw/zinc/13/33/89/185133389.db2.gz ANTLJZYGXNAUIK-UHFFFAOYSA-N 0 0 297.274 2.157 1 5 CEBFRN Nc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1 ZINC000072108715 176316965 /nfs/dbraw/zinc/31/69/65/176316965.db2.gz LAOXQBJHKSGGMY-UHFFFAOYSA-N 0 0 255.237 2.115 1 5 CEBFRN O=C1NC(=O)c2c1c1[nH][nH]cc1c1nc3ccccc3c12 ZINC000084724925 178921298 /nfs/dbraw/zinc/92/12/98/178921298.db2.gz XBPSBLTUCDXDKJ-UHFFFAOYSA-N 0 0 276.255 2.081 1 5 CEBFRN O=c1[nH]c2cc3ccccc3c(=O)n2c2ccccc12 ZINC000000195938 169571140 /nfs/dbraw/zinc/57/11/40/169571140.db2.gz ZOLCCYQLJANRBP-UHFFFAOYSA-N 0 0 262.268 2.294 1 5 CEBFRN O=c1c2cc([N+](=O)[O-])ccc2n2n1Cc1ccccc1C2 ZINC000001645542 169732609 /nfs/dbraw/zinc/73/26/09/169732609.db2.gz FVPLXZNGDLDLLQ-UHFFFAOYSA-N 0 0 281.271 2.121 1 5 CEBFRN Cc1cccc2c1c(=O)c1c(O)cc(O)cc1n2C ZINC000005741421 170135716 /nfs/dbraw/zinc/13/57/16/170135716.db2.gz GGXKYBVJXLRZBH-UHFFFAOYSA-N 0 0 255.273 2.411 1 5 CEBFRN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)C1CC1 ZINC000043021211 174944978 /nfs/dbraw/zinc/94/49/78/174944978.db2.gz OMORTCOLONLQIS-UHFFFAOYSA-N 0 0 290.304 2.462 1 5 CEBFRN O=Nc1onc(-c2ccc([N+](=O)[O-])cc2)c1NO ZINC000018165931 170744611 /nfs/dbraw/zinc/74/46/11/170744611.db2.gz DGIMQPVHCNCGEA-UHFFFAOYSA-N 0 0 250.170 2.449 3 5 CEBFRN Cc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O ZINC000014815341 560226486 /nfs/dbraw/zinc/22/64/86/560226486.db2.gz QUYAEOSQFKMXDN-UHFFFAOYSA-N 0 0 258.229 2.371 1 5 biogenic,in-vitro CEBFRN CCOC(=O)c1nc2c(c1C)c1[nH][nH]cc1cc2[N+](=O)[O-] ZINC000096910265 185129422 /nfs/dbraw/zinc/12/94/22/185129422.db2.gz YNWJCWZFUGNFFI-UHFFFAOYSA-N 0 0 288.263 2.438 1 5 CEBFRN Nc1cc2ncnc(NCc3ccc([N+](=O)[O-])cc3)c2cn1 ZINC000013743466 170586620 /nfs/dbraw/zinc/58/66/20/170586620.db2.gz WHFXKHSZKZPINP-UHFFFAOYSA-N 0 0 296.290 2.127 1 5 CEBFRN CCCCC/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000087530433 717137780 /nfs/dbraw/zinc/13/77/80/717137780.db2.gz LOSHAHDSFZXVCT-LXKVQUBZSA-O 0 0 286.392 2.216 1 5 in-vitro CEBFRN O=C(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 ZINC000004103728 169931662 /nfs/dbraw/zinc/93/16/62/169931662.db2.gz DCUKBMSBWZJFAI-HGSJOUDDSA-N 0 0 284.315 2.489 1 5 CEBFRN CC[C@@H](C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000035323801 172126297 /nfs/dbraw/zinc/12/62/97/172126297.db2.gz ZSFYKWIMSBDHTR-MRVPVSSYSA-N 0 0 289.291 2.174 1 5 CEBFRN CCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000033949473 571747816 /nfs/dbraw/zinc/74/78/16/571747816.db2.gz VDPCTFWULDLKHT-LBPRGKRZSA-O 0 0 274.381 2.050 1 5 endogenous,in-man CEBFRN Cn1c2cccc([N+](=O)[O-])c2c(=O)c2c(O)cc(O)cc21 ZINC000005733066 170135024 /nfs/dbraw/zinc/13/50/24/170135024.db2.gz WOPVVGDDIOXNGL-UHFFFAOYSA-N 0 0 286.243 2.011 1 5 CEBFRN Cc1ncc([N+](=O)[O-])n1CCC(=O)c1ccccc1 ZINC000066259014 527315888 /nfs/dbraw/zinc/31/58/88/527315888.db2.gz QSRUAIVOXPFYDS-UHFFFAOYSA-N 0 0 259.265 2.373 1 5 CEBFRN COc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000006403339 560205600 /nfs/dbraw/zinc/20/56/00/560205600.db2.gz KTLFPSHTGDWZIW-UHFFFAOYSA-N 0 0 274.228 2.072 1 5 biogenic,in-vitro CEBFRN CCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000033949474 571747821 /nfs/dbraw/zinc/74/78/21/571747821.db2.gz VDPCTFWULDLKHT-GFCCVEGCSA-O 0 0 274.381 2.050 1 5 endogenous,in-man CEBFRN Cn1c2ccc([N+](=O)[O-])cc2c(=O)n1CCc1ccccc1 ZINC000095573019 185009983 /nfs/dbraw/zinc/00/99/83/185009983.db2.gz XZVAYWULQNPROA-UHFFFAOYSA-N 0 0 297.314 2.491 1 5 CEBFRN CCN1c2ccc([N+](=O)[O-])nc2N(C)C(=O)c2cccnc21 ZINC000005842845 170146225 /nfs/dbraw/zinc/14/62/25/170146225.db2.gz IFDOWNRKTUMFGX-UHFFFAOYSA-N 0 0 299.290 2.133 1 5 CEBFRN Cc1ccc(O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1 ZINC000029124297 171586813 /nfs/dbraw/zinc/58/68/13/171586813.db2.gz DDZDDFMFSQEFRO-UHFFFAOYSA-N 0 0 279.277 2.318 1 5 CEBFRN O=c1c2ccccc2oc2c(O)c3c(cc12)OCO3 ZINC000014822048 560226812 /nfs/dbraw/zinc/22/68/12/560226812.db2.gz JSVGXAFVTWWBRD-UHFFFAOYSA-N 0 0 256.213 2.381 1 5 biogenic,in-vitro CEBFRN O=C1Nc2cc([N+](=O)[O-])ccc2N2Cc3ccccc3C[C@@H]12 ZINC000028339223 134752917 /nfs/dbraw/zinc/75/29/17/134752917.db2.gz PZBCLXGQDKXVFX-HNNXBMFYSA-N 0 0 295.298 2.478 1 5 CEBFRN COC(=O)N[C@@H](/C=C/c1ccccc1)[C@@H](C)[N+](=O)[O-] ZINC000008689923 170345910 /nfs/dbraw/zinc/34/59/10/170345910.db2.gz YVFIIQQZKVYICX-QMTFQVMMSA-N 0 0 264.281 2.090 1 5 CEBFRN NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(F)cc1 ZINC000036387452 361844077 /nfs/dbraw/zinc/84/40/77/361844077.db2.gz AULZDCIKSJCKCL-UHFFFAOYSA-N 0 0 289.266 2.445 3 5 CEBFRN Cn1c(/C=C/c2ccc3c(c2)OCO3)ncc1[N+](=O)[O-] ZINC000040827696 184549631 /nfs/dbraw/zinc/54/96/31/184549631.db2.gz YJWSIMZKWBBZPO-HWKANZROSA-N 0 0 273.248 2.227 1 5 CEBFRN CC(C)(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000035323807 172126429 /nfs/dbraw/zinc/12/64/29/172126429.db2.gz NEJCEEGJRNGGFV-UHFFFAOYSA-N 0 0 289.291 2.174 1 5 CEBFRN COc1cc(OC)c2c(=O)c3ccccc3n(C)c2c1CO ZINC000040392821 174252211 /nfs/dbraw/zinc/25/22/11/174252211.db2.gz GMRLEENGZZCCTA-UHFFFAOYSA-N 0 0 299.326 2.201 1 5 CEBFRN O=c1oc(-c2ccc([N+](=O)[O-])cc2Cl)ns1 ZINC000095589554 185013528 /nfs/dbraw/zinc/01/35/28/185013528.db2.gz IFQBWFMVIIMGMS-UHFFFAOYSA-N 0 0 258.642 2.325 1 5 CEBFRN O=C1Nc2cc([N+](=O)[O-])ccc2N2Cc3ccccc3C[C@H]12 ZINC000028339216 134752913 /nfs/dbraw/zinc/75/29/13/134752913.db2.gz PZBCLXGQDKXVFX-OAHLLOKOSA-N 0 0 295.298 2.478 1 5 CEBFRN Nc1c(Nc2ncnc3ccncc32)cccc1[N+](=O)[O-] ZINC000029133199 171587655 /nfs/dbraw/zinc/58/76/55/171587655.db2.gz XVYIZCXCVOCNIJ-UHFFFAOYSA-N 0 0 282.263 2.259 1 5 CEBFRN COc1ccc2cc3cc(NC(C)=O)c(=O)oc3nc2c1 ZINC000002456094 169792587 /nfs/dbraw/zinc/79/25/87/169792587.db2.gz HCJPUGKSXRUTDC-UHFFFAOYSA-N 0 0 284.271 2.308 1 5 CEBFRN O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1 ZINC000003819045 169914108 /nfs/dbraw/zinc/91/41/08/169914108.db2.gz CKDGJQLBXUOVSI-UHFFFAOYSA-N 0 0 278.293 2.373 1 5 CEBFRN COc1c2c(cc3oc4cc(O)ccc4c(=O)c31)OCO2 ZINC000095912148 560057568 /nfs/dbraw/zinc/05/75/68/560057568.db2.gz YAVDEYBGXMVERN-UHFFFAOYSA-N 0 0 286.239 2.389 1 5 biogenic,in-vitro CEBFRN C[C@H](O)Cn1c(/C=C/c2ccccc2)ncc1[N+](=O)[O-] ZINC000096924335 185131202 /nfs/dbraw/zinc/13/12/02/185131202.db2.gz PGAXTKXKXXHVHR-AEZGRPFRSA-N 0 0 273.292 2.343 1 5 CEBFRN O=c1c2ccc(OC[C@@H]3CO3)cc2oc2cccc(O)c12 ZINC000034057805 171830402 /nfs/dbraw/zinc/83/04/02/171830402.db2.gz YORFTLUAKBODKV-SNVBAGLBSA-N 0 0 284.267 2.429 1 5 CEBFRN C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 ZINC000004008979 279178429 /nfs/dbraw/zinc/17/84/29/279178429.db2.gz QPHSVVNVYBKYKQ-XOUNRIGKSA-N 0 0 298.298 2.296 1 5 CEBFRN COc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O ZINC000014764100 560225804 /nfs/dbraw/zinc/22/58/04/560225804.db2.gz JAOZFCHZESUBKS-UHFFFAOYSA-N 0 0 274.228 2.072 1 5 biogenic,in-vitro CEBFRN CN1C=CN(c2ccc3ccccc3n2)[C@@H]1[N+](=O)[O-] ZINC000205415977 395472753 /nfs/dbraw/zinc/47/27/53/395472753.db2.gz IOAWBIOMHUECRR-CYBMUJFWSA-N 0 0 256.265 2.018 2 5 CEBFRN CCOC(=O)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCC[C@H]21 ZINC000005499721 170104879 /nfs/dbraw/zinc/10/48/79/170104879.db2.gz LMLJICUYWXELEL-XDTLVQLUSA-N 0 0 292.291 2.030 1 5 CEBFRN O=c1cc(N2CC=CC2)nc2c3ccccc3ccn12 ZINC000013608160 170568693 /nfs/dbraw/zinc/56/86/93/170568693.db2.gz WMEMFSHWPAUPNQ-UHFFFAOYSA-N 0 0 263.300 2.224 1 5 CEBFRN CNC(=O)c1ccc2c(c1)oc(=O)c1ccccc21 ZINC000013606120 170568776 /nfs/dbraw/zinc/56/87/76/170568776.db2.gz PBXDEJJJQYKDGF-UHFFFAOYSA-N 0 0 253.257 2.306 1 5 CEBFRN O=c1c2cc3c(cc2c2cc(O)cc4c2n1CC4)OCO3 ZINC000073165453 176457937 /nfs/dbraw/zinc/45/79/37/176457937.db2.gz NWZKRWMIPYQRHP-UHFFFAOYSA-N 0 0 281.267 2.145 1 5 CEBFRN O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCCC(=CN12)[C@@H]34 ZINC000238740322 717162364 /nfs/dbraw/zinc/16/23/64/717162364.db2.gz VNQQJOJXYYXRSO-ASEBHERASA-N 0 0 262.353 2.152 1 5 CEBFRN Cc1cccc2c(=O)c3c(O)cc(O)cc3n(C)c12 ZINC000005741423 170135763 /nfs/dbraw/zinc/13/57/63/170135763.db2.gz QHCAEKNKIQMCJQ-UHFFFAOYSA-N 0 0 255.273 2.411 1 5 CEBFRN CCOC(=O)c1nc(=O)c2cc3ccc(OC)cc3[nH]c-2n1 ZINC000026580185 171494198 /nfs/dbraw/zinc/49/41/98/171494198.db2.gz JASWGMJJCUNPEW-UHFFFAOYSA-N 0 0 299.286 2.069 1 5 CEBFRN