smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)([C@H](O)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-] ZINC000008689863 187249881 /nfs/dbraw/zinc/24/98/81/187249881.db2.gz NFLABPXBOFAECE-SECBINFHSA-N 0 0 240.215 1.684 1 5 BDBFRN O=c1[nH]c2nccnc2c2c1cccc2[N+](=O)[O-] ZINC000017252442 182948045 /nfs/dbraw/zinc/94/80/45/182948045.db2.gz XHPYLHQTBGRZHN-UHFFFAOYSA-N 0 0 242.194 1.792 1 5 BDBFRN O=c1oc(-c2ccccc2[N+](=O)[O-])ns1 ZINC000095586257 183011752 /nfs/dbraw/zinc/01/17/52/183011752.db2.gz MWHYZFFRPRNQQP-UHFFFAOYSA-N 0 0 224.197 1.672 1 5 BDBFRN O=[N+]([O-])c1ccc2c(c1)C=CS(=O)(=O)O2 ZINC000095583020 182941180 /nfs/dbraw/zinc/94/11/80/182941180.db2.gz NXOYKLJCFGWVSI-UHFFFAOYSA-N 0 0 227.197 1.288 1 5 BDBFRN CCOC(=O)c1cc2[nH]c(C)nc2cc1[N+](=O)[O-] ZINC000040938252 170294344 /nfs/dbraw/zinc/29/43/44/170294344.db2.gz PDNFNXXPOTWWQH-UHFFFAOYSA-N 0 0 249.226 1.956 1 5 BDBFRN CC(C)(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000005351209 560201403 /nfs/dbraw/zinc/20/14/03/560201403.db2.gz YICAQFPUDACYGQ-SECBINFHSA-O 0 0 246.327 1.125 1 5 endogenous,in-vitro BDBFRN CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])o2)no1 ZINC000026503951 187254608 /nfs/dbraw/zinc/25/46/08/187254608.db2.gz AFORZZUBNCKVTO-UHFFFAOYSA-N 0 0 238.159 1.196 1 5 BDBFRN O=C1Nc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12 ZINC000028343514 132333981 /nfs/dbraw/zinc/33/39/81/132333981.db2.gz CDLRECHNSHGYDR-LLVKDONJSA-N 0 0 247.254 1.906 1 5 BDBFRN O=NN1[C@H]2C[C@@H](O)[C@@H]1c1ccc([N+](=O)[O-])cc12 ZINC000169353993 182877829 /nfs/dbraw/zinc/87/78/29/182877829.db2.gz LQCIICJFXVZPFE-AEJSXWLSSA-N 0 0 235.199 1.439 1 5 BDBFRN CN1C[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000169356981 173198279 /nfs/dbraw/zinc/19/82/79/173198279.db2.gz PRWWOGQHZCSEBR-MNOVXSKESA-N 0 0 247.254 1.259 1 5 BDBFRN COc1ccc2ccc3nc(N)nc(N)c3c2c1 ZINC000005889673 175226062 /nfs/dbraw/zinc/22/60/62/175226062.db2.gz LKYSUZLQYNDFAY-UHFFFAOYSA-N 0 0 240.266 1.956 1 5 BDBFRN C[C@H]1C=C(c2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000003654503 187246237 /nfs/dbraw/zinc/24/62/37/187246237.db2.gz LSCFWBFSDFFJCG-ZETCQYMHSA-N 0 0 219.196 1.924 1 5 BDBFRN COC(=O)N(C)COc1ccc([N+](=O)[O-])cc1 ZINC000040567195 173649103 /nfs/dbraw/zinc/64/91/03/173649103.db2.gz FBUANSKQPPMGGX-UHFFFAOYSA-N 0 0 240.215 1.629 1 5 BDBFRN C[C@@]12CCC(=O)N1c1cc([N+](=O)[O-])ccc1N2 ZINC000005551172 188102511 /nfs/dbraw/zinc/10/25/11/188102511.db2.gz QRKYNOPJDIGNSB-NSHDSACASA-N 0 0 233.227 1.863 1 5 BDBFRN CCOC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 ZINC000064470278 170237783 /nfs/dbraw/zinc/23/77/83/170237783.db2.gz NNSARDRTNCGZMW-UHFFFAOYSA-N 0 0 249.226 1.508 1 5 BDBFRN Nc1ccc(O)c2c(=O)c3ccccc3[nH]c12 ZINC000036426969 181720164 /nfs/dbraw/zinc/72/01/64/181720164.db2.gz LUHMXVLNEXJYJA-UHFFFAOYSA-N 0 0 226.235 1.969 1 5 BDBFRN O=C1Nc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12 ZINC000028343520 132333994 /nfs/dbraw/zinc/33/39/94/132333994.db2.gz CDLRECHNSHGYDR-NSHDSACASA-N 0 0 247.254 1.906 1 5 BDBFRN Cc1cc2c(=O)oc3c(O)cccc3c2oc1=O ZINC000040845779 178277992 /nfs/dbraw/zinc/27/79/92/178277992.db2.gz NZPWDOVJYOANMS-UHFFFAOYSA-N 0 0 244.202 1.913 1 5 BDBFRN COc1ccc2nc3c4nnnn4[nH]cc-3c2c1 ZINC000025981283 175201576 /nfs/dbraw/zinc/20/15/76/175201576.db2.gz NXTXDULDEFVVBH-UHFFFAOYSA-N 0 0 240.226 1.162 1 5 BDBFRN CCN(CC)N1C(=O)[N-][N+](CC)(CC)C1=O ZINC000005160768 717099391 /nfs/dbraw/zinc/09/93/91/717099391.db2.gz JNJQEYLIRKTISR-UHFFFAOYSA-O 0 0 229.304 1.160 1 5 BDBFRN C[N+](C)(CCCC(=O)[O-])C1CCCC1 ZINC000169308689 717155380 /nfs/dbraw/zinc/15/53/80/717155380.db2.gz FPYMUMRQEWAZNH-UHFFFAOYSA-O 0 0 200.302 1.870 1 5 BDBFRN CN1CCCO[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000005542345 188102663 /nfs/dbraw/zinc/10/26/63/188102663.db2.gz JLZJARRJINRZIC-LLVKDONJSA-N 0 0 238.243 1.877 1 5 BDBFRN Cc1oc2c(c(=O)c1C)[C@@H]1CC[C@H](C2)[N+]1(C)[O-] ZINC000013431893 717107951 /nfs/dbraw/zinc/10/79/51/717107951.db2.gz OYQKLYCRWTWWGW-GYJNLRRWSA-N 0 0 235.283 1.961 1 5 BDBFRN CCC(CC)[C@H](O)Cn1c(C)ncc1[N+](=O)[O-] ZINC000027638958 168409179 /nfs/dbraw/zinc/40/91/79/168409179.db2.gz SYEXCCGBGMNCCB-SNVBAGLBSA-N 0 0 241.291 1.897 1 5 BDBFRN O=C(Cn1ccnc1)c1ccccc1[N+](=O)[O-] ZINC000034506165 182070447 /nfs/dbraw/zinc/07/04/47/182070447.db2.gz YBQUULCDLHHQLG-UHFFFAOYSA-N 0 0 231.211 1.674 1 5 BDBFRN Nc1cccc2c1ccc1nc(N)[nH]c(=O)c12 ZINC000013832418 181792755 /nfs/dbraw/zinc/79/27/55/181792755.db2.gz AARQCGICUZZJNV-UHFFFAOYSA-N 0 0 226.239 1.241 1 5 BDBFRN CC(C)(C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000005351179 166536950 /nfs/dbraw/zinc/53/69/50/166536950.db2.gz YICAQFPUDACYGQ-VIFPVBQESA-O 0 0 246.327 1.125 1 5 endogenous,in-vitro BDBFRN COc1cc2ccc([N+](=O)[O-])cc2c(=O)o1 ZINC000013528037 175027234 /nfs/dbraw/zinc/02/72/34/175027234.db2.gz LEIYGEZBDWNDKR-UHFFFAOYSA-N 0 0 221.168 1.710 1 5 BDBFRN CCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000013515547 571703105 /nfs/dbraw/zinc/70/31/05/571703105.db2.gz VSNFQQXVMPSASB-JTQLQIEISA-O 0 0 246.327 1.269 1 5 endogenous,in-man BDBFRN C[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000003654505 188102049 /nfs/dbraw/zinc/10/20/49/188102049.db2.gz LSCFWBFSDFFJCG-SSDOTTSWSA-N 0 0 219.196 1.924 1 5 BDBFRN CCOC(=O)Cn1c2ccccc2nc1[N+](=O)[O-] ZINC000028765094 170237038 /nfs/dbraw/zinc/23/70/38/170237038.db2.gz RZNBHFFUTURNQJ-UHFFFAOYSA-N 0 0 249.226 1.508 1 5 BDBFRN CCn1c(=O)nc2oc3ccccc3cc-2c1=O ZINC000095552965 172133687 /nfs/dbraw/zinc/13/36/87/172133687.db2.gz BXYUXUYCOVWAHD-UHFFFAOYSA-N 0 0 242.234 1.474 1 5 BDBFRN CC[N+](CC)(CC)C[C@H](O)CCC(=O)[O-] ZINC000084385750 717135731 /nfs/dbraw/zinc/13/57/31/717135731.db2.gz HLNHYDXQCJDPGW-SNVBAGLBSA-O 0 0 218.317 1.089 1 5 BDBFRN Cc1cc(OCc2ncc([N+](=O)[O-])n2C)ccn1 ZINC000066073951 178213751 /nfs/dbraw/zinc/21/37/51/178213751.db2.gz QZBDPYHJWYXFIN-UHFFFAOYSA-N 0 0 248.242 1.611 1 5 BDBFRN Cc1cc([N+](=O)[O-])ccc1N(C)c1nn[nH]n1 ZINC000027897657 178271643 /nfs/dbraw/zinc/27/16/43/178271643.db2.gz VILUJZMCUJNKTP-UHFFFAOYSA-N 0 0 234.219 1.184 1 5 BDBFRN C[C@H]1NNC(c2ccccc2)=C1[N+](=O)[O-] ZINC000028455372 188283655 /nfs/dbraw/zinc/28/36/55/188283655.db2.gz QNIRAONBUFOMEN-GMSGAONNSA-N 0 0 205.217 1.028 1 5 BDBFRN O=c1[nH]cnc2c1sc1nc3ccccc3n12 ZINC000013219026 182978644 /nfs/dbraw/zinc/97/86/44/182978644.db2.gz GCPRYDQCUMYEBC-UHFFFAOYSA-N 0 0 242.263 1.786 1 5 BDBFRN CC(=O)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 ZINC000013737793 188280269 /nfs/dbraw/zinc/28/02/69/188280269.db2.gz VXRBVAQHVQZSFB-UHFFFAOYSA-N 0 0 249.178 1.627 1 5 BDBFRN O=[N+]([O-])c1cccc2nccc(NCCCO)c21 ZINC000001626109 182947767 /nfs/dbraw/zinc/94/77/67/182947767.db2.gz SDKLIPKUBQAFDK-UHFFFAOYSA-N 0 0 247.254 1.937 1 5 BDBFRN C[C@@H]1NNC(c2ccccc2)=C1[N+](=O)[O-] ZINC000028455376 176463301 /nfs/dbraw/zinc/46/33/01/176463301.db2.gz QNIRAONBUFOMEN-XVKPBYJWSA-N 0 0 205.217 1.028 1 5 BDBFRN C[N+](C)([O-])CCc1c[nH]c2ccc(O)cc12 ZINC000013380105 717107732 /nfs/dbraw/zinc/10/77/32/717107732.db2.gz UADOMBGQYQPICP-UHFFFAOYSA-N 0 0 220.272 1.990 1 5 BDBFRN COc1ccc2[nH]c(=O)cc(C)c2c1[N+](=O)[O-] ZINC000017194668 188281067 /nfs/dbraw/zinc/28/10/67/188281067.db2.gz UEVOWYGDNLFANM-UHFFFAOYSA-N 0 0 234.211 1.753 1 5 BDBFRN CC[N+](CC)(CC)C[C@@H](O)CCC(=O)[O-] ZINC000084385754 717135781 /nfs/dbraw/zinc/13/57/81/717135781.db2.gz HLNHYDXQCJDPGW-JTQLQIEISA-O 0 0 218.317 1.089 1 5 BDBFRN Cc1cccc(NC(=O)CC[N+](=O)[O-])c1C ZINC000072113218 179127942 /nfs/dbraw/zinc/12/79/42/179127942.db2.gz HPUOHLOGIKTFJJ-UHFFFAOYSA-N 0 0 222.244 1.909 1 5 BDBFRN NNC(=S)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000169351355 181516584 /nfs/dbraw/zinc/51/65/84/181516584.db2.gz ZCWCMFLBUKHFEZ-UHFFFAOYSA-N 0 0 246.679 1.408 1 5 BDBFRN Nc1cccc2ccc3nc(N)[nH]c(=O)c3c12 ZINC000013832420 181792594 /nfs/dbraw/zinc/79/25/94/181792594.db2.gz QMRJCHMKJFASDO-UHFFFAOYSA-N 0 0 226.239 1.241 1 5 BDBFRN CCn1c2ccccc2cc2c(=O)nc(N)nc1-2 ZINC000028651800 172148295 /nfs/dbraw/zinc/14/82/95/172148295.db2.gz DUAXLNRDLZEITA-UHFFFAOYSA-N 0 0 240.266 1.498 1 5 BDBFRN CN(C)C(=S)Oc1ccc([N+](=O)[O-])cc1 ZINC000034569933 172393024 /nfs/dbraw/zinc/39/30/24/172393024.db2.gz IODSRTXIHLRCHL-UHFFFAOYSA-N 0 0 226.257 1.820 1 5 BDBFRN COC(=O)N[C@@H](C[N+](=O)[O-])c1cccc(C)c1 ZINC000066167303 173661371 /nfs/dbraw/zinc/66/13/71/173661371.db2.gz MNFVKYADDOVDQC-JTQLQIEISA-N 0 0 238.243 1.669 1 5 BDBFRN COc1ccc(-n2cnc([N+](=O)[O-])c2)c(OC)c1 ZINC000095572972 175044598 /nfs/dbraw/zinc/04/45/98/175044598.db2.gz HAIVLTYZMIKMDK-UHFFFAOYSA-N 0 0 249.226 1.798 1 5 BDBFRN C[C@@H]1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1 ZINC000169348787 176450944 /nfs/dbraw/zinc/45/09/44/176450944.db2.gz ZKQAOVSCYXKRLS-RXMQYKEDSA-N 0 0 222.200 1.017 1 5 BDBFRN Cc1nc(N)nc2c3ccccc3[nH]c(=O)c12 ZINC000064549917 180000128 /nfs/dbraw/zinc/00/01/28/180000128.db2.gz BLFDBOUKKHISHY-UHFFFAOYSA-N 0 0 226.239 1.362 1 5 BDBFRN Cc1sc(C(=O)NC[C@H]2CO2)cc1[N+](=O)[O-] ZINC000026266378 180557299 /nfs/dbraw/zinc/55/72/99/180557299.db2.gz YCNYLYPNGBAYEU-LURJTMIESA-N 0 0 242.256 1.093 1 5 BDBFRN O=c1ccc2cc([N+](=O)[O-])c(CCO)cc2o1 ZINC000012472491 183000938 /nfs/dbraw/zinc/00/09/38/183000938.db2.gz RNINCMDIAINRNJ-UHFFFAOYSA-N 0 0 235.195 1.236 3 5 BDBFRN CN1C[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000073166720 173199187 /nfs/dbraw/zinc/19/91/87/173199187.db2.gz PRWWOGQHZCSEBR-GHMZBOCLSA-N 0 0 247.254 1.259 1 5 BDBFRN COc1ccc(NC(=O)CC[N+](=O)[O-])cc1 ZINC000072114432 175141318 /nfs/dbraw/zinc/14/13/18/175141318.db2.gz LHIXOMXLHYTJLT-UHFFFAOYSA-N 0 0 224.216 1.301 1 5 BDBFRN Cn1cnc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 ZINC000027706201 180777039 /nfs/dbraw/zinc/77/70/39/180777039.db2.gz PEFKYZOKXRUFRY-UHFFFAOYSA-N 0 0 222.160 1.390 1 5 BDBFRN CCCN(CCC)C(=O)CC[N+](=O)[O-] ZINC000072114317 169141767 /nfs/dbraw/zinc/14/17/67/169141767.db2.gz UZKFFPZTEKZJAU-UHFFFAOYSA-N 0 0 202.254 1.302 1 5 BDBFRN C[N+](C)(CCCC(=O)[O-])CC1CCC1 ZINC000169308693 717155350 /nfs/dbraw/zinc/15/53/50/717155350.db2.gz MDWCBLVOOPADHV-UHFFFAOYSA-O 0 0 200.302 1.728 1 5 BDBFRN Cc1ccc2c(c1)cc1c(=O)nc(N)nc-1n2C ZINC000028651804 178959482 /nfs/dbraw/zinc/95/94/82/178959482.db2.gz ZOIVZPMRGUUESL-UHFFFAOYSA-N 0 0 240.266 1.324 1 5 BDBFRN COc1c2cc([N+](=O)[O-])ccc2nn1C ZINC000095576673 174936520 /nfs/dbraw/zinc/93/65/20/174936520.db2.gz CADNPPRSSXARHQ-UHFFFAOYSA-N 0 0 207.189 1.490 1 5 BDBFRN C[C@H]1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1 ZINC000169348789 177388624 /nfs/dbraw/zinc/38/86/24/177388624.db2.gz ZKQAOVSCYXKRLS-YFKPBYRVSA-N 0 0 222.200 1.017 1 5 BDBFRN C/C=C(\C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012495932 571694743 /nfs/dbraw/zinc/69/47/43/571694743.db2.gz WURBQCVBQNMUQT-ZKXNXJMVSA-O 0 0 244.311 1.045 1 5 endogenous,in-man BDBFRN CN1CC(=O)N(C)c2cc([N+](=O)[O-])ccc21 ZINC000028128066 536328248 /nfs/dbraw/zinc/32/82/48/536328248.db2.gz PHIPSRPLCAKQDQ-UHFFFAOYSA-N 0 0 221.216 1.007 1 5 BDBFRN CO[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])o1 ZINC000026509271 174709710 /nfs/dbraw/zinc/70/97/10/174709710.db2.gz GTGGZKMCHLXADZ-RXMQYKEDSA-N 0 0 215.161 1.337 1 5 BDBFRN O=c1nccc(NCc2ccccc2[N+](=O)[O-])[nH]1 ZINC000084669276 183009223 /nfs/dbraw/zinc/00/92/23/183009223.db2.gz YRXWAGAPOXHYBD-UHFFFAOYSA-N 0 0 246.226 1.290 1 5 BDBFRN c1ccn2c(c1)nc1nc3ccccc3nc12 ZINC000102811540 183459803 /nfs/dbraw/zinc/45/98/03/183459803.db2.gz HWQAREWPJPBYRJ-UHFFFAOYSA-O 0 0 221.243 1.850 1 5 BDBFRN [O-][N+]12C=CN=C1[C@]1(CCCC[C@@H]1O)CCC2 ZINC000014614062 717110695 /nfs/dbraw/zinc/11/06/95/717110695.db2.gz OVKBPHRARFRBGO-QXQDIAAESA-N 0 0 222.288 1.899 1 5 BDBFRN CC1(C)C=C(C(N)=O)c2cc([N+](=O)[O-])ccc2O1 ZINC000040620105 167881449 /nfs/dbraw/zinc/88/14/49/167881449.db2.gz USIUYWKXDBEPCU-UHFFFAOYSA-N 0 0 248.238 1.635 1 5 BDBFRN COc1ccc(-n2cnc([N+](=O)[O-])c2)cc1OC ZINC000095576043 175044693 /nfs/dbraw/zinc/04/46/93/175044693.db2.gz YKQORBOCVIMRCY-UHFFFAOYSA-N 0 0 249.226 1.798 1 5 BDBFRN