smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)S[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1C(=O)[O-] ZINC000000134514 361133982 /nfs/dbraw/zinc/13/39/82/361133982.db2.gz OGHPTFQLKPPMPJ-UWVGGRQHSA-N 0 2 282.321 2.162 50 5 CEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccn(C(F)F)n1 ZINC000036611182 361848211 /nfs/dbraw/zinc/84/82/11/361848211.db2.gz FHEQZOQCZQDMPU-UHFFFAOYSA-N 0 2 298.205 2.144 50 5 CEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=CC=Cc2ccccc2)[nH]1 ZINC000017039885 361502270 /nfs/dbraw/zinc/50/22/70/361502270.db2.gz WPCJKXZPNGDSQL-MVTUOISNSA-N 0 2 285.259 2.110 50 5 CEBALN O=C(C[C@@H]1CCCCO1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166101526 367318196 /nfs/dbraw/zinc/31/81/96/367318196.db2.gz YQLTWFPCAOBEIT-JTQLQIEISA-N 0 2 280.280 2.198 50 5 CEBALN O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(O)cc12 ZINC000000613989 361189650 /nfs/dbraw/zinc/18/96/50/361189650.db2.gz WQJHISQILHXRNW-UHFFFAOYSA-N 0 2 284.227 2.469 50 5 CEBALN O=C1N[C@H](c2ccc(O)c([N+](=O)[O-])c2)Nc2ccccc21 ZINC000022989698 361591742 /nfs/dbraw/zinc/59/17/42/361591742.db2.gz HAQUUPQMAOAEQR-CYBMUJFWSA-N 0 2 285.259 2.155 50 5 CEBALN C[C@H](OCC1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000089531641 363977955 /nfs/dbraw/zinc/97/79/55/363977955.db2.gz DFLVTLHQMKULMX-QMMMGPOBSA-N 0 2 280.280 2.054 50 5 CEBALN COC(=O)c1cc(=O)c2ccc3c(N)cccc3c2[nH]1 ZINC000071772797 291995538 /nfs/dbraw/zinc/99/55/38/291995538.db2.gz OZFSJZYIOFCGBS-UHFFFAOYSA-N 0 2 268.272 2.050 50 5 CEBALN CCC(CC)c1nnc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])s1 ZINC000044286953 175159167 /nfs/dbraw/zinc/15/91/67/175159167.db2.gz GNBMEMBMNGMURW-SFYZADRCSA-N 0 2 284.341 2.045 50 5 CEBALN CCCc1cc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)n[nH]1 ZINC000072286986 176360533 /nfs/dbraw/zinc/36/05/33/176360533.db2.gz JRWUAVVDEANTFC-UHFFFAOYSA-N 0 2 290.279 2.228 50 5 CEBALN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cn1 ZINC000166151104 367319762 /nfs/dbraw/zinc/31/97/62/367319762.db2.gz ZRPGEBBVFQENQD-UHFFFAOYSA-N 0 2 277.211 2.087 50 5 CEBALN Cc1ccccc1N(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])C(C)C ZINC000071858638 176279607 /nfs/dbraw/zinc/27/96/07/176279607.db2.gz MCLIVRZYWMGOJL-YPMHNXCESA-N 0 2 262.309 2.402 50 5 CEBALN CO[C@@H](C)CCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166110837 367317711 /nfs/dbraw/zinc/31/77/11/367317711.db2.gz VJJRGJXZDMCNTQ-QMMMGPOBSA-N 0 2 268.269 2.054 50 5 CEBALN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cncc(F)c1 ZINC000097101052 321694019 /nfs/dbraw/zinc/69/40/19/321694019.db2.gz SJMLQQBWEVKIOH-UHFFFAOYSA-N 0 2 277.211 2.087 50 5 CEBALN Cc1nnc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O ZINC000018029173 361514375 /nfs/dbraw/zinc/51/43/75/361514375.db2.gz YFRYTNIDPHCTGM-UHFFFAOYSA-N 0 2 278.293 2.086 50 5 CEBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N(CC(F)F)C1CC1 ZINC000095429605 364371818 /nfs/dbraw/zinc/37/18/18/364371818.db2.gz GWTAGXNFESVOKQ-UHFFFAOYSA-N 0 2 286.234 2.170 50 5 CEBALN O=[N+]([O-])c1cc(CSc2nncs2)ccc1O ZINC000034851919 361796512 /nfs/dbraw/zinc/79/65/12/361796512.db2.gz SVKLBMZBCPXTGL-UHFFFAOYSA-N 0 2 269.307 2.444 50 5 CEBALN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1cccnc1 ZINC000119898150 344297149 /nfs/dbraw/zinc/29/71/49/344297149.db2.gz ZUKZKTJMWUVAIA-SECBINFHSA-N 0 2 287.275 2.186 50 5 CEBALN COc1c(O)cc2oc3cc(O)cc(C)c3c(=O)c2c1O ZINC000014761272 394465232 /nfs/dbraw/zinc/46/52/32/394465232.db2.gz IMMSZLMLFUYPBT-UHFFFAOYSA-N 0 2 288.255 2.380 50 5 CEBALN CCN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000013940384 170610312 /nfs/dbraw/zinc/61/03/12/170610312.db2.gz RKUGHHFZMRJRLM-POHAHGRESA-N 0 2 294.288 2.357 50 5 CEBALN Cc1cc(I)c(O)c([N+](=O)[O-])c1 ZINC000037102953 301326342 /nfs/dbraw/zinc/32/63/42/301326342.db2.gz ZGSKNXKQYFZYAW-UHFFFAOYSA-N 0 2 279.033 2.213 50 5 CEBALN O=C(COc1ccccc1)Nc1cc([N+](=O)[O-])ccc1O ZINC000035832778 361822555 /nfs/dbraw/zinc/82/25/55/361822555.db2.gz FCXZRQZHXKOILC-UHFFFAOYSA-N 0 2 288.259 2.318 50 5 CEBALN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1c1cccnc1 ZINC000170599969 344485852 /nfs/dbraw/zinc/48/58/52/344485852.db2.gz NIJCUOWZCXJWNH-VXGBXAGGSA-N 0 2 299.286 2.438 50 5 CEBALN O=C(Nc1cccc2[nH]cnc21)c1ccc([N+](=O)[O-])c(O)c1 ZINC000072304133 176366129 /nfs/dbraw/zinc/36/61/29/176366129.db2.gz FIBSBOGZLBUTTC-UHFFFAOYSA-N 0 2 298.258 2.429 50 5 CEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1CC12CCOCC2 ZINC000089530903 363977679 /nfs/dbraw/zinc/97/76/79/363977679.db2.gz YGVZQPXEPCCZLB-SNVBAGLBSA-N 0 2 292.291 2.056 50 5 CEBALN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1C1CC1 ZINC000166176262 367319574 /nfs/dbraw/zinc/31/95/74/367319574.db2.gz IRKIQWDTEWMNJQ-NXEZZACHSA-N 0 2 262.265 2.285 50 5 CEBALN O=c1[nH]nc(SCc2cc([N+](=O)[O-])ccc2Cl)[nH]1 ZINC000194633935 370059876 /nfs/dbraw/zinc/05/98/76/370059876.db2.gz BRLSRTMHODVBBE-UHFFFAOYSA-N 0 2 286.700 2.364 50 5 CEBALN O=C(Nc1nc2c(s1)CCCCC2)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000047297393 400175328 /nfs/dbraw/zinc/17/53/28/400175328.db2.gz SMERGAXTSKZJEE-CBAPKCEASA-N 0 2 281.337 2.016 50 5 CEBALN CC1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000017355723 281804293 /nfs/dbraw/zinc/80/42/93/281804293.db2.gz BFWACIXEOYAUDE-UHFFFAOYSA-N 0 2 264.281 2.173 50 5 CEBALN O=[N+]([O-])c1ccc(-c2nc3cc[nH]cc-3n2)cc1O ZINC000095976026 304801746 /nfs/dbraw/zinc/80/17/46/304801746.db2.gz TUWGZECRFKILHQ-UHFFFAOYSA-N 0 2 256.221 2.239 50 5 CEBALN CCCCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000017322914 361508470 /nfs/dbraw/zinc/50/84/70/361508470.db2.gz VSBGOTYQMFYFNZ-UHFFFAOYSA-N 0 2 252.270 2.220 50 5 CEBALN CCc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000033403695 361777491 /nfs/dbraw/zinc/77/74/91/361777491.db2.gz IJBKPRLIGSWISH-FPLPWBNLSA-N 0 2 287.275 2.117 50 5 CEBALN O=[N+]([O-])c1ccc(O)c(NS(=O)(=O)c2ccccc2)c1 ZINC000004635983 361324129 /nfs/dbraw/zinc/32/41/29/361324129.db2.gz IUHFQKRMPSUSEA-UHFFFAOYSA-N 0 2 294.288 2.101 50 5 CEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(Cl)c2)[nH]1 ZINC000014944167 361461962 /nfs/dbraw/zinc/46/19/62/361461962.db2.gz NJFTZSDGBXWXJT-SNAWJCMRSA-N 0 2 293.666 2.208 50 5 CEBALN CCn1nc(C)c([N+](=O)[O-])c1C(=O)c1ccccc1 ZINC000044125400 175143577 /nfs/dbraw/zinc/14/35/77/175143577.db2.gz MSLWSFIYYHAOFB-UHFFFAOYSA-N 0 2 259.265 2.351 50 5 CEBALN O=C(c1cc([N+](=O)[O-])ccc1O)N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000097052645 364435192 /nfs/dbraw/zinc/43/51/92/364435192.db2.gz HCAJYDQMPCNISB-PHIMTYICSA-N 0 2 288.303 2.339 50 5 CEBALN CCc1onc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000195567640 370142152 /nfs/dbraw/zinc/14/21/52/370142152.db2.gz FNDLIALKWPXLKD-UHFFFAOYSA-N 0 2 291.263 2.412 50 5 CEBALN O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2c2nsnc21 ZINC000004010271 361296519 /nfs/dbraw/zinc/29/65/19/361296519.db2.gz OOBCABYRIUZSIT-UHFFFAOYSA-N 0 2 289.198 2.495 50 5 CEBALN O=[N+]([O-])c1cc2nc(C(F)(F)F)nc2c2ns[nH]c21 ZINC000004010271 361296523 /nfs/dbraw/zinc/29/65/23/361296523.db2.gz OOBCABYRIUZSIT-UHFFFAOYSA-N 0 2 289.198 2.495 50 5 CEBALN O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c2nsnc21 ZINC000004010271 361296526 /nfs/dbraw/zinc/29/65/26/361296526.db2.gz OOBCABYRIUZSIT-UHFFFAOYSA-N 0 2 289.198 2.495 50 5 CEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc2c[nH]nc21 ZINC000092546805 364080364 /nfs/dbraw/zinc/08/03/64/364080364.db2.gz YEQASAYCFCWCJD-UHFFFAOYSA-N 0 2 298.258 2.429 50 5 CEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc2cn[nH]c21 ZINC000092546805 364080371 /nfs/dbraw/zinc/08/03/71/364080371.db2.gz YEQASAYCFCWCJD-UHFFFAOYSA-N 0 2 298.258 2.429 50 5 CEBALN O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[NH2+]1 ZINC000000147907 169554243 /nfs/dbraw/zinc/55/42/43/169554243.db2.gz IZIQSYQMPARPGU-IONNQARKSA-N 0 2 288.712 2.036 50 5 CEBALN CN(C(=O)c1ccc([N+](=O)[O-])c(O)c1)c1nccs1 ZINC000096407870 394681876 /nfs/dbraw/zinc/68/18/76/394681876.db2.gz VOXXOTHUBKNFDB-UHFFFAOYSA-N 0 2 279.277 2.034 50 5 CEBALN O=C(Nc1nc2c(s1)CCCCC2)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000047297392 400174927 /nfs/dbraw/zinc/17/49/27/400174927.db2.gz SMERGAXTSKZJEE-APPZFPTMSA-N 0 2 281.337 2.016 50 5 CEBALN CO[C@H](C)CCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166110956 367318630 /nfs/dbraw/zinc/31/86/30/367318630.db2.gz VJJRGJXZDMCNTQ-MRVPVSSYSA-N 0 2 268.269 2.054 50 5 CEBALN CCC(CC)c1nnc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])s1 ZINC000044286961 175159383 /nfs/dbraw/zinc/15/93/83/175159383.db2.gz GNBMEMBMNGMURW-HTQZYQBOSA-N 0 2 284.341 2.045 50 5 CEBALN O=[N+]([O-])c1cc(CN2CCOCC23CCC3)ccc1O ZINC000093510544 364195607 /nfs/dbraw/zinc/19/56/07/364195607.db2.gz JQWJWAXURFQRAZ-UHFFFAOYSA-N 0 2 278.308 2.055 50 5 CEBALN Cc1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)o1 ZINC000166177926 367319412 /nfs/dbraw/zinc/31/94/12/367319412.db2.gz LIJZMUSSBAITNY-UHFFFAOYSA-N 0 2 262.221 2.454 50 5 CEBALN C[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)[C@H]1C ZINC000195567517 299958573 /nfs/dbraw/zinc/95/85/73/299958573.db2.gz DDWZEPILIUNTTC-IUCAKERBSA-N 0 2 264.281 2.171 50 5 CEBALN C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1nccs1 ZINC000195567415 344523060 /nfs/dbraw/zinc/52/30/60/344523060.db2.gz HGTCGAVWGOZUJD-ZETCQYMHSA-N 0 2 293.304 2.248 50 5 CEBALN CCc1noc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000097163946 364471390 /nfs/dbraw/zinc/47/13/90/364471390.db2.gz YPDGOENWNAYNLI-UHFFFAOYSA-N 0 2 291.263 2.412 50 5 CEBALN C[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1cccnc1 ZINC000166074889 367318264 /nfs/dbraw/zinc/31/82/64/367318264.db2.gz DKAPLQGPPZVEDK-VIFPVBQESA-N 0 2 287.275 2.438 50 5 CEBALN CC(C)c1n[nH]cc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000193926810 528002791 /nfs/dbraw/zinc/00/27/91/528002791.db2.gz XNCNFRNTXOGJAI-UHFFFAOYSA-N 0 2 290.279 2.399 50 5 CEBALN CC(C)c1[nH]ncc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000193926810 528002796 /nfs/dbraw/zinc/00/27/96/528002796.db2.gz XNCNFRNTXOGJAI-UHFFFAOYSA-N 0 2 290.279 2.399 50 5 CEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccnn1C(F)F ZINC000036254075 361837039 /nfs/dbraw/zinc/83/70/39/361837039.db2.gz SXWOVOSIKRRAAA-UHFFFAOYSA-N 0 2 298.205 2.144 50 5 CEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cncc(F)c1 ZINC000092546084 364080569 /nfs/dbraw/zinc/08/05/69/364080569.db2.gz PPCUHOOCXWERAM-UHFFFAOYSA-N 0 2 277.211 2.087 50 5 CEBALN Cc1cc([N+](=O)[O-])c(O)c(-n2nc3ccccc3n2)c1 ZINC000035828730 361823379 /nfs/dbraw/zinc/82/33/79/361823379.db2.gz SFTUROBOXVSXCX-UHFFFAOYSA-N 0 2 270.248 2.343 50 5 CEBALN O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000670432785 540405594 /nfs/dbraw/zinc/40/55/94/540405594.db2.gz OZJMOZBUXIBEKK-UHFFFAOYSA-N 0 2 298.254 2.097 50 5 CEBALN C[C@@H]1[C@@H](C)CCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000195567515 297688533 /nfs/dbraw/zinc/68/85/33/297688533.db2.gz DDWZEPILIUNTTC-DTWKUNHWSA-N 0 2 264.281 2.171 50 5 CEBALN O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000035310605 172122193 /nfs/dbraw/zinc/12/21/93/172122193.db2.gz BJFVCEVKPBFMFV-UHFFFAOYSA-N 0 2 286.287 2.273 50 5 CEBALN CC(Cl)(Cl)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166095253 344475468 /nfs/dbraw/zinc/47/54/68/344475468.db2.gz NUGFHXOKLUBYHD-UHFFFAOYSA-N 0 2 279.079 2.433 50 5 CEBALN Cc1ccc(S(=O)(=O)Nc2nccs2)cc1[N+](=O)[O-] ZINC000003832982 361289865 /nfs/dbraw/zinc/28/98/65/361289865.db2.gz 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