smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nncnc1C[C@@H](c1ccc([N+](=O)[O-])cc1)[N+]1([O-])CCOCC1 ZINC000066252671 717133150 /nfs/dbraw/zinc/13/31/50/717133150.db2.gz NSEHPJGYSBOYPH-INIZCTEOSA-N 0 0 345.359 1.717 1 5 EDBFRN CCOC(=O)C1=C(C)NC(=O)N(C(N)=O)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005598097 201657355 /nfs/dbraw/zinc/65/73/55/201657355.db2.gz NGEFFDYYNIRRME-LBPRGKRZSA-N 0 0 348.315 1.577 1 5 EDBFRN COC1=C[C@]23CCC[N@@+]2([O-])C[C@H](O)c2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 ZINC000255219900 717171004 /nfs/dbraw/zinc/17/10/04/717171004.db2.gz INVLOFKFVTTYSR-DQDQBAQVSA-N 0 0 347.367 1.298 1 5 EDBFRN CCOC(=O)c1cn(COCCO)c2cc([N+](=O)[O-])ccc2c1=O ZINC000028569613 202173179 /nfs/dbraw/zinc/17/31/79/202173179.db2.gz SCHWPSMJIKQHOB-UHFFFAOYSA-N 0 0 336.300 1.053 1 5 EDBFRN CCOC(=O)c1cn(COCCO)c2ccc([N+](=O)[O-])cc2c1=O ZINC000028570118 202172622 /nfs/dbraw/zinc/17/26/22/202172622.db2.gz SXFGPYVYZGRHDZ-UHFFFAOYSA-N 0 0 336.300 1.053 1 5 EDBFRN CCOC(=O)[C@@]12C(=CCOC1=O)CO[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000071333246 203092045 /nfs/dbraw/zinc/09/20/45/203092045.db2.gz CJUQERNPJYQMPE-BBRMVZONSA-N 0 0 333.296 1.699 1 5 EDBFRN CCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12 ZINC000013763200 581094651 /nfs/dbraw/zinc/09/46/51/581094651.db2.gz QAAHGWYQVAWJTH-UHFFFAOYSA-N 0 0 325.288 1.639 1 5 EDBFRN O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1Cl ZINC000026177552 202140310 /nfs/dbraw/zinc/14/03/10/202140310.db2.gz GEQYCWZSWQGYMI-UHFFFAOYSA-N 0 0 330.753 1.492 1 5 EDBFRN CC1(C)C[C@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)CCO)C(=O)[O-] ZINC000026026973 202137527 /nfs/dbraw/zinc/13/75/27/202137527.db2.gz LZXNOKQBOBWIFK-BUYRESAOSA-O 0 0 341.472 1.746 1 5 EDBFRN CCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000038791456 717126005 /nfs/dbraw/zinc/12/60/05/717126005.db2.gz FBCWZRYNKHOPFU-CYBMUJFWSA-O 0 0 328.366 1.394 1 5 EDBFRN NS(=O)(=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000103260814 219278082 /nfs/dbraw/zinc/27/80/82/219278082.db2.gz LDZYNAKARVCQBI-UHFFFAOYSA-N 0 0 347.308 1.043 1 5 EDBFRN O=C(CN1C(=O)C(=O)c2cccc([N+](=O)[O-])c21)Nc1ccccc1 ZINC000096934398 218901971 /nfs/dbraw/zinc/90/19/71/218901971.db2.gz VZOCJTNOHRQQRO-UHFFFAOYSA-N 0 0 325.280 1.763 1 5 EDBFRN CC[C@@H](C)C[N@@H+]1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743362 581099332 /nfs/dbraw/zinc/09/93/32/581099332.db2.gz ZBDVIWWAJGDHPV-SECBINFHSA-N 0 0 332.360 1.529 1 5 EDBFRN CCNC(=O)c1nc(=O)c2cc3cc(OC)c(OC)cc3[nH]c-2n1 ZINC000026648425 212529451 /nfs/dbraw/zinc/52/94/51/212529451.db2.gz XJTSGJPHHFRYQF-UHFFFAOYSA-N 0 0 328.328 1.651 1 5 EDBFRN C[N@+]1([O-])CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000255236926 717171742 /nfs/dbraw/zinc/17/17/42/717171742.db2.gz MSPKPJXNNSETAB-PBOAHOEESA-N 0 0 331.324 1.056 1 5 EDBFRN Cc1nnsc1C1=NN[C@@H]2SC(c3cccc([N+](=O)[O-])c3)=NN12 ZINC000103206377 219270744 /nfs/dbraw/zinc/27/07/44/219270744.db2.gz JPNICHFNWYSMDV-LBPRGKRZSA-N 0 0 347.385 1.714 1 5 EDBFRN O=C(Nc1ccc2c(c1)COC2=O)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000073223596 216366570 /nfs/dbraw/zinc/36/65/70/216366570.db2.gz MVXMUPOZKBXEGX-UHFFFAOYSA-N 0 0 341.279 1.842 1 5 EDBFRN CC[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@H]12)c1ccccc1 ZINC000253674383 717167554 /nfs/dbraw/zinc/16/75/54/717167554.db2.gz SJOLWQZOAAVHCY-DKKFBQAASA-N 0 0 333.384 1.215 1 5 EDBFRN CC[C@@H]1CN=C2C(=O)Nc3cc([N+](=O)[O-])c(-n4ccnc4)cc3N21 ZINC000013763208 581099099 /nfs/dbraw/zinc/09/90/99/581099099.db2.gz SALVARIKFNDMPS-SECBINFHSA-N 0 0 326.316 1.730 1 5 EDBFRN O=[N+]([O-])c1ccc(-c2nnc(N3CCS(=O)CC3)s2)s1 ZINC000040848068 213392848 /nfs/dbraw/zinc/39/28/48/213392848.db2.gz VFKVDNDAJSZJCT-UHFFFAOYSA-N 0 0 330.416 1.744 1 5 EDBFRN C[C@H](O)[C@@H]1C[N+]2(C)CC[C@]34c5ccccc5NC3=C(C(=O)[O-])[C@H]1C[C@@H]42 ZINC000015149245 717111122 /nfs/dbraw/zinc/11/11/22/717111122.db2.gz ZGMJQMUGVPSZML-AMLRROLDSA-O 0 0 341.431 1.938 1 5 EDBFRN COC(=O)[C@@H]1C[C@H](C(=O)OC)c2nc3cc([N+](=O)[O-])ccc3nc21 ZINC000001618395 209768064 /nfs/dbraw/zinc/76/80/64/209768064.db2.gz SPUHVDUAILHJNC-BDAKNGLRSA-N 0 0 331.284 1.455 1 5 EDBFRN O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1 ZINC000014945995 211775260 /nfs/dbraw/zinc/77/52/60/211775260.db2.gz ROUPUTCHGWRJJN-UHFFFAOYSA-N 0 0 325.280 1.780 1 5 EDBFRN Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@H]([C@](C)(O)CO)O3 ZINC000014689060 571720319 /nfs/dbraw/zinc/72/03/19/571720319.db2.gz RQAGSTDFTGSIGB-DNVCBOLYSA-N 0 0 341.363 1.444 1 5 endogenous,in-man EDBFRN CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000073387979 216382886 /nfs/dbraw/zinc/38/28/86/216382886.db2.gz IDJUCUPFHWACCN-UHFFFAOYSA-N 0 0 345.340 1.641 1 5 EDBFRN CC[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)c1ccccc1 ZINC000001575842 717088367 /nfs/dbraw/zinc/08/83/67/717088367.db2.gz SJOLWQZOAAVHCY-QVUZWJOHSA-N 0 0 333.384 1.215 1 5 EDBFRN O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1ccc(O)cc1 ZINC000027712906 212574015 /nfs/dbraw/zinc/57/40/15/212574015.db2.gz FLRZTKWQGMLGJS-UHFFFAOYSA-N 0 0 325.280 1.780 1 5 EDBFRN CC[C@@](O)(C(=O)O[C@H]1CC[N+]2([O-])CC=C(CO)[C@H]12)c1ccccc1 ZINC000029326828 717118325 /nfs/dbraw/zinc/11/83/25/717118325.db2.gz IOJAGKJQHGKBCB-GKMDZDJDSA-N 0 0 333.384 1.215 1 5 EDBFRN Cc1nn(-c2ccc([N+](=O)[O-])cc2F)c(=O)n1CCCn1ccnc1 ZINC000103171792 219266055 /nfs/dbraw/zinc/26/60/55/219266055.db2.gz SOZSDBDYSNBCED-UHFFFAOYSA-N 0 0 346.322 1.677 1 5 EDBFRN CC[C@@](O)(C(=O)O[C@H]1CC[N@+]2([O-])CC=C(CO)[C@H]12)c1ccccc1 ZINC000254092467 717169923 /nfs/dbraw/zinc/16/99/23/717169923.db2.gz IOJAGKJQHGKBCB-OGWHTMIXSA-N 0 0 333.384 1.215 1 5 EDBFRN O=C(C[C@@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000103256330 219276344 /nfs/dbraw/zinc/27/63/44/219276344.db2.gz NDEVHNOFVYYVSZ-INIZCTEOSA-N 0 0 328.280 1.713 1 5 EDBFRN COC(=O)C1=C(C)NC(=O)N(C(N)=O)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005523309 210481967 /nfs/dbraw/zinc/48/19/67/210481967.db2.gz CIKULUBECDKHFL-NSHDSACASA-N 0 0 334.288 1.187 1 5 EDBFRN O=C1Nc2ccccc2[C@@]1(O)Cc1nc2sccn2c1[N+](=O)[O-] ZINC000049784795 214032000 /nfs/dbraw/zinc/03/20/00/214032000.db2.gz CVAOSCUDQMYULC-AWEZNQCLSA-N 0 0 330.325 1.686 1 5 EDBFRN CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)CCO)C(=O)[O-] ZINC000026026965 202137844 /nfs/dbraw/zinc/13/78/44/202137844.db2.gz LZXNOKQBOBWIFK-WJQTUHTMSA-O 0 0 341.472 1.746 1 5 EDBFRN CCOCn1c(C)c(CNc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O ZINC000028866791 202178922 /nfs/dbraw/zinc/17/89/22/202178922.db2.gz AWYQIFWPWALSAA-UHFFFAOYSA-N 0 0 334.332 1.359 1 5 EDBFRN O=Cc1cn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)[nH]c1=O ZINC000073160234 203259072 /nfs/dbraw/zinc/25/90/72/203259072.db2.gz SPIIZGFOUFBSOM-UHFFFAOYSA-N 0 0 341.279 1.566 1 5 EDBFRN O=C1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@@H]2OCCN12 ZINC000036389448 132391668 /nfs/dbraw/zinc/39/16/68/132391668.db2.gz BGIPQFKYDUKHRU-LBPRGKRZSA-N 0 0 331.250 1.619 3 5 EDBFRN O=C(N[C@@H]1C(=O)NN[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000001622776 201513378 /nfs/dbraw/zinc/51/33/78/201513378.db2.gz ALWSDUMBUGJGDX-KBPBESRZSA-N 0 0 326.312 1.069 1 5 EDBFRN Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@@H]([C@@](C)(O)CO)O3 ZINC000014689058 571720277 /nfs/dbraw/zinc/72/02/77/571720277.db2.gz RQAGSTDFTGSIGB-KXBFYZLASA-N 0 0 341.363 1.444 1 5 endogenous,in-man EDBFRN CC[C@@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12)c1ccccc1 ZINC000254093827 717169949 /nfs/dbraw/zinc/16/99/49/717169949.db2.gz SJOLWQZOAAVHCY-ZAWLATJESA-N 0 0 333.384 1.215 1 5 EDBFRN CCOC(=O)c1nc(=O)c2cc3cc4c(cc3[nH]c-2n1)OCCO4 ZINC000026580017 202144849 /nfs/dbraw/zinc/14/48/49/202144849.db2.gz SSBFPIGLVLFMCO-UHFFFAOYSA-N 0 0 327.296 1.832 1 5 EDBFRN C[C@@H](O)CNC(=O)COc1ccc2c(c1)oc1ccccc1c2=O ZINC000103228922 204067442 /nfs/dbraw/zinc/06/74/42/204067442.db2.gz HFHZOSGFAKTHOK-LLVKDONJSA-N 0 0 327.336 1.822 1 5 EDBFRN COc1cc2cc3c(=O)nc(C(=O)OCCO)nc-3[nH]c2cc1OC ZINC000026649239 202147004 /nfs/dbraw/zinc/14/70/04/202147004.db2.gz YNVAHBKBFMUSQP-UHFFFAOYSA-N 0 0 345.311 1.050 1 5 EDBFRN CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000066251210 202882770 /nfs/dbraw/zinc/88/27/70/202882770.db2.gz BAURTTQAYPQJMN-LBPRGKRZSA-N 0 0 348.311 1.798 1 5 EDBFRN O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000103211096 219270095 /nfs/dbraw/zinc/27/00/95/219270095.db2.gz QMBWRCDHCSOYAA-UHFFFAOYSA-N 0 0 325.280 1.763 1 5 EDBFRN Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1 ZINC000000999633 209698853 /nfs/dbraw/zinc/69/88/53/209698853.db2.gz SZRPJZZINCPDGP-UHFFFAOYSA-N 0 0 344.306 1.965 3 5 EDBFRN Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)C[NH3+])C(=O)[O-])cc12 ZINC000049808480 214034628 /nfs/dbraw/zinc/03/46/28/214034628.db2.gz DWNIWEVVODTABG-KRWDZBQOSA-N 0 0 337.379 1.767 1 5 EDBFRN O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc3nc[nH]c32)cc1 ZINC000053313930 132187405 /nfs/dbraw/zinc/18/74/05/132187405.db2.gz UJYBRMDCGBHHRQ-UHFFFAOYSA-N 0 0 341.331 1.841 1 5 EDBFRN COC(=O)C1(C(=O)OC)C/C=C/Cc2ccccc2[C@@H]1C[N+](=O)[O-] ZINC000037867816 213171637 /nfs/dbraw/zinc/17/16/37/213171637.db2.gz RWGALSFVLDHGOG-GJBLVYBDSA-N 0 0 333.340 1.882 1 5 EDBFRN CCOC(=O)C1=C(C)NC(=O)N(C(N)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005598093 210498534 /nfs/dbraw/zinc/49/85/34/210498534.db2.gz NGEFFDYYNIRRME-GFCCVEGCSA-N 0 0 348.315 1.577 1 5 EDBFRN CC[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)c1ccccc1 ZINC000017127516 717112375 /nfs/dbraw/zinc/11/23/75/717112375.db2.gz SJOLWQZOAAVHCY-VUSSGZRRSA-N 0 0 333.384 1.215 1 5 EDBFRN Cc1nnsc1C1=NN[C@H]2SC(c3cccc([N+](=O)[O-])c3)=NN12 ZINC000103206373 219270543 /nfs/dbraw/zinc/27/05/43/219270543.db2.gz JPNICHFNWYSMDV-GFCCVEGCSA-N 0 0 347.385 1.714 1 5 EDBFRN CNC1=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(COC2=O)C1 ZINC000028115691 212601314 /nfs/dbraw/zinc/60/13/14/212601314.db2.gz NUPZYTFVPWERIM-CYBMUJFWSA-N 0 0 344.323 1.582 1 5 EDBFRN COC(=O)c1ccccc1[S@](=O)CCn1c(C)ncc1[N+](=O)[O-] ZINC000084669550 217629935 /nfs/dbraw/zinc/62/99/35/217629935.db2.gz IKSNSOXPZKVFTQ-QHCPKHFHSA-N 0 0 337.357 1.694 1 5 EDBFRN COC1=C[C@]23CCC[N+]2([O-])CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 ZINC000013385010 211552969 /nfs/dbraw/zinc/55/29/69/211552969.db2.gz AZWNRVNQMXFTSX-KAKFPZCNSA-N 0 0 331.368 1.807 1 5 biogenic,in-vitro EDBFRN CC(=O)O[C@H]1[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@@]2(O)[C@]34C[C@@H]1C ZINC000205010614 717159288 /nfs/dbraw/zinc/15/92/88/717159288.db2.gz YGMWNLVYDISZMM-GYAWGCBYSA-N 0 0 337.416 1.535 1 5 EDBFRN CC[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@@H]12)c1ccccc1 ZINC000253674388 717167338 /nfs/dbraw/zinc/16/73/38/717167338.db2.gz SJOLWQZOAAVHCY-ISARSNTHSA-N 0 0 333.384 1.215 1 5 EDBFRN CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(C)(C)[C@@H](O)[C@H]2NC(C)=O ZINC000026580069 212527554 /nfs/dbraw/zinc/52/75/54/212527554.db2.gz NLQRBWPRHPEQLL-KBPBESRZSA-N 0 0 337.332 1.262 1 5 EDBFRN CCCNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)N1 ZINC000029309234 212661215 /nfs/dbraw/zinc/66/12/15/212661215.db2.gz DSGYVNLCXQKEND-MRXNPFEDSA-N 0 0 332.360 1.837 1 5 EDBFRN C[C@@H](CO)NC(=O)COc1ccc2c(c1)oc1ccccc1c2=O ZINC000103228919 219272522 /nfs/dbraw/zinc/27/25/22/219272522.db2.gz XRKFNEWQHZIGHM-NSHDSACASA-N 0 0 327.336 1.822 1 5 EDBFRN Cc1nnsc1C1=NN[C@@H]2SC(c3ccc([N+](=O)[O-])cc3)=NN12 ZINC000103216880 219271113 /nfs/dbraw/zinc/27/11/13/219271113.db2.gz ZNSXZCTWQWBQKT-LBPRGKRZSA-N 0 0 347.385 1.714 1 5 EDBFRN O=[N+]([O-])c1cccc(Nc2nc(N3CCOCC3)nc3nc[nH]c32)c1 ZINC000053230310 132186576 /nfs/dbraw/zinc/18/65/76/132186576.db2.gz VKUXCYVVKVQQMN-UHFFFAOYSA-N 0 0 341.331 1.841 1 5 EDBFRN O=C1N[C@H]2CS[C@@H](CCCCCn3ccnc3[N+](=O)[O-])[C@H]2N1 ZINC000027439869 212558451 /nfs/dbraw/zinc/55/84/51/212558451.db2.gz YPUJHNUEMJJMLB-DCAQKATOSA-N 0 0 325.394 1.517 1 5 EDBFRN CC[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)c1ccccc1 ZINC000253674393 717167588 /nfs/dbraw/zinc/16/75/88/717167588.db2.gz SJOLWQZOAAVHCY-RWQQGDIJSA-N 0 0 333.384 1.215 1 5 EDBFRN CC[C@@](O)(C(=O)O[C@H]1CC[N@@+]2([O-])CC=C(CO)[C@H]12)c1ccccc1 ZINC000254092466 717169723 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