smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNc1ncc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000098129219 349652839 /nfs/dbraw/zinc/65/28/39/349652839.db2.gz UBGCTSCOTXCJGJ-UHFFFAOYSA-N -1 3 254.246 0.662 20 5 CCBDHM CCOCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000033786292 348148285 /nfs/dbraw/zinc/14/82/85/348148285.db2.gz VYJAZZQMPZXLRI-UHFFFAOYSA-N -1 3 274.298 0.910 20 5 CCBDHM COc1cc(CNC[C@@H]2CCC(=O)N2)c([N+](=O)[O-])cc1[O-] ZINC000076759220 349091520 /nfs/dbraw/zinc/09/15/20/349091520.db2.gz LFPKXAJQMZAMGY-VIFPVBQESA-N -1 3 295.295 0.677 20 5 CCBDHM C[C@H](CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)N(C)C1CC1 ZINC000170809882 350863855 /nfs/dbraw/zinc/86/38/55/350863855.db2.gz DJILLELVJADZKC-MRVPVSSYSA-N -1 3 294.311 0.908 20 5 CCBDHM Cc1sc(S(=O)(=O)[N-][C@H](C)C(N)=O)cc1[N+](=O)[O-] ZINC000122914998 187059193 /nfs/dbraw/zinc/05/91/93/187059193.db2.gz GZJRWBKCWBYUAQ-SCSAIBSYSA-N -1 3 293.326 0.117 20 5 CCBDHM C[C@H](CNC(=O)c1cc([O-])ccc1[N+](=O)[O-])N(C)C ZINC000235451643 352184604 /nfs/dbraw/zinc/18/46/04/352184604.db2.gz YFFYKIHZRPOKMZ-MRVPVSSYSA-N -1 3 267.285 0.980 20 5 CCBDHM COc1cc(CNC[C@]2(O)CCOC2)c([N+](=O)[O-])cc1[O-] ZINC000270006731 352895984 /nfs/dbraw/zinc/89/59/84/352895984.db2.gz SOBGCEQXGXZHHN-CYBMUJFWSA-N -1 3 298.295 0.550 20 5 CCBDHM CN1CCC[C@H]1C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000299231073 353999922 /nfs/dbraw/zinc/99/99/22/353999922.db2.gz PWOMBLMFXSWKDS-JTQLQIEISA-N -1 3 299.352 0.967 20 5 CCBDHM O=C(N[C@H]1CCN(C2CC2)C1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000331485930 354588476 /nfs/dbraw/zinc/58/84/76/354588476.db2.gz KBDDXTZPULJKOL-QMMMGPOBSA-N -1 3 292.295 0.662 20 5 CCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)N1CCC1 ZINC000332482474 354684824 /nfs/dbraw/zinc/68/48/24/354684824.db2.gz VSLYVBKTSRFMOV-UHFFFAOYSA-N -1 3 287.297 0.966 20 5 CCBDHM NC(=O)c1nn[n-]c1NC(=O)c1csc([N+](=O)[O-])c1 ZINC000362411518 138058567 /nfs/dbraw/zinc/05/85/67/138058567.db2.gz POQQUDXFWVYWQS-UHFFFAOYSA-N -1 3 282.241 0.126 20 5 CCBDHM NC(=O)c1[n-]nnc1NC(=O)c1csc([N+](=O)[O-])c1 ZINC000362411518 138058568 /nfs/dbraw/zinc/05/85/68/138058568.db2.gz POQQUDXFWVYWQS-UHFFFAOYSA-N -1 3 282.241 0.126 20 5 CCBDHM NC(=O)c1n[n-]nc1NC(=O)c1csc([N+](=O)[O-])c1 ZINC000362411518 138058569 /nfs/dbraw/zinc/05/85/69/138058569.db2.gz POQQUDXFWVYWQS-UHFFFAOYSA-N -1 3 282.241 0.126 20 5 CCBDHM O=C(/C=C/c1cccc([N+](=O)[O-])c1)[N-]OCCO ZINC000492004051 237050212 /nfs/dbraw/zinc/05/02/12/237050212.db2.gz KJTGMEGRITUJIN-SNAWJCMRSA-N -1 3 252.226 0.648 20 5 CCBDHM CC1(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)COC1 ZINC000593545010 360110741 /nfs/dbraw/zinc/11/07/41/360110741.db2.gz OWGRUHBDWCQJQK-UHFFFAOYSA-N -1 3 287.297 0.305 20 5 CCBDHM O=c1[n-]ccc(N2[C@@H]3CC[C@H]2CNC(=O)C3)c1[N+](=O)[O-] ZINC000596148644 360811884 /nfs/dbraw/zinc/81/18/84/360811884.db2.gz DFLCRMDIEMHODU-SFYZADRCSA-N -1 3 278.268 0.553 20 5 CCBDHM CN(C[C@H](O)C1CC1)c1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596159087 360817128 /nfs/dbraw/zinc/81/71/28/360817128.db2.gz KDXIHTPCPYRSJF-VIFPVBQESA-N -1 3 253.258 0.903 20 5 CCBDHM CN(C)C(=O)CSc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596261125 360856108 /nfs/dbraw/zinc/85/61/08/360856108.db2.gz SOAFNOAFYBAXFJ-UHFFFAOYSA-N -1 3 257.271 0.876 20 5 CCBDHM O=c1[n-]ccc(NCCCn2ccnn2)c1[N+](=O)[O-] ZINC000596196990 360830600 /nfs/dbraw/zinc/83/06/00/360830600.db2.gz YANHVHYQTDXXIT-UHFFFAOYSA-N -1 3 264.245 0.789 20 5 CCBDHM C[C@@H]1CN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC[C@@H]1O ZINC000596201393 360832397 /nfs/dbraw/zinc/83/23/97/360832397.db2.gz VKIQUJKTYULADN-APPZFPTMSA-N -1 3 253.258 0.903 20 5 CCBDHM CC(C)[C@H]1CN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CCN1 ZINC000598574781 361447179 /nfs/dbraw/zinc/44/71/79/361447179.db2.gz UAHGBUVTNUEKAD-SNVBAGLBSA-N -1 3 294.311 0.765 20 5 CCBDHM CO[C@@H]1CCN(CCn2ccc([N+](=O)[O-])n2)[C@H](C(=O)[O-])C1 ZINC000515672874 249143061 /nfs/dbraw/zinc/14/30/61/249143061.db2.gz KYVZKZUYMPIMCU-ZJUUUORDSA-N -1 3 298.299 0.355 20 5 CCBDHM CCN1CCC[C@H]1CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000186819985 388853590 /nfs/dbraw/zinc/85/35/90/388853590.db2.gz TXUMWMNQYSSXJS-JTQLQIEISA-N -1 3 294.311 0.910 20 5 CCBDHM C[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1[O-])N(C)C ZINC000225795318 389146698 /nfs/dbraw/zinc/14/66/98/389146698.db2.gz ZEHHCFCFUNCCMO-MRVPVSSYSA-N -1 3 267.285 0.980 20 5 CCBDHM CN(CCN1CCCC1)C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000445198782 389922682 /nfs/dbraw/zinc/92/26/82/389922682.db2.gz WSENVUKOAJBGPZ-UHFFFAOYSA-N -1 3 294.311 0.863 20 5 CCBDHM COc1cc(=NC(=O)Cc2ccccc2[N+](=O)[O-])[n-]n1C ZINC000547817637 285979627 /nfs/dbraw/zinc/97/96/27/285979627.db2.gz NZQONSUEFHVONH-UHFFFAOYSA-N -1 3 290.279 0.940 20 5 CCBDHM Nc1nccc(C(=O)[N-]O[C@@H]2CCCCO2)c1[N+](=O)[O-] ZINC000791218783 581210251 /nfs/dbraw/zinc/21/02/51/581210251.db2.gz NQDJGJWCECYNKV-MRVPVSSYSA-N -1 3 282.256 0.760 20 5 CCBDHM CC[C@H](CCO)Nc1ncc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000736348858 581748575 /nfs/dbraw/zinc/74/85/75/581748575.db2.gz COADZTFMNVEDOB-SSDOTTSWSA-N -1 3 293.287 0.743 20 5 CCBDHM CC[C@H](CCO)Nc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000736348858 581748579 /nfs/dbraw/zinc/74/85/79/581748579.db2.gz COADZTFMNVEDOB-SSDOTTSWSA-N -1 3 293.287 0.743 20 5 CCBDHM CCCN(CCO)c1ccc(-c2nnn[n-]2)cc1[N+](=O)[O-] ZINC000736479949 581775861 /nfs/dbraw/zinc/77/58/61/581775861.db2.gz NMDCXVQOMQEUAH-UHFFFAOYSA-N -1 3 292.299 0.984 20 5 CCBDHM CCCN(CCO)c1ccc(-c2nn[n-]n2)cc1[N+](=O)[O-] ZINC000736479949 581775862 /nfs/dbraw/zinc/77/58/62/581775862.db2.gz NMDCXVQOMQEUAH-UHFFFAOYSA-N -1 3 292.299 0.984 20 5 CCBDHM CN(c1ccc([N+](=O)[O-])cc1-c1nnn[n-]1)[C@H]1CCOC1 ZINC000736841974 581852544 /nfs/dbraw/zinc/85/25/44/581852544.db2.gz KLKKAJQOEVVPTQ-VIFPVBQESA-N -1 3 290.283 1.000 20 5 CCBDHM CN(c1ccc([N+](=O)[O-])cc1-c1nn[n-]n1)[C@H]1CCOC1 ZINC000736841974 581852546 /nfs/dbraw/zinc/85/25/46/581852546.db2.gz KLKKAJQOEVVPTQ-VIFPVBQESA-N -1 3 290.283 1.000 20 5 CCBDHM COc1ccc([N+](=O)[O-])c(C(=O)[N-]OCCO)c1 ZINC000776585542 582082158 /nfs/dbraw/zinc/08/21/58/582082158.db2.gz ZMKYEZLJBKOLFA-UHFFFAOYSA-N -1 3 256.214 0.257 20 5 CCBDHM O=C([O-])CCNCc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000819503061 597135354 /nfs/dbraw/zinc/13/53/54/597135354.db2.gz DFZAXSQBAMQMPJ-UHFFFAOYSA-N -1 3 282.252 0.930 20 5 CCBDHM COC[C@H](O)COc1c(-c2nnn[n-]2)cccc1[N+](=O)[O-] ZINC000826164107 616745460 /nfs/dbraw/zinc/74/54/60/616745460.db2.gz AENGEMVCYJYQOY-ZETCQYMHSA-N -1 3 295.255 0.161 20 5 CCBDHM COC[C@H](O)COc1c(-c2nn[n-]n2)cccc1[N+](=O)[O-] ZINC000826164107 616745463 /nfs/dbraw/zinc/74/54/63/616745463.db2.gz AENGEMVCYJYQOY-ZETCQYMHSA-N -1 3 295.255 0.161 20 5 CCBDHM COc1nc(NCCCc2c[n-][nH]c2=O)ncc1[N+](=O)[O-] ZINC001156277571 801142776 /nfs/dbraw/zinc/14/27/76/801142776.db2.gz HSKZALPWYHLVJW-SSDOTTSWSA-N -1 3 294.271 0.317 20 5 CCBDHM COc1nc(NCCCc2c[n-][nH]c2=O)ccc1[N+](=O)[O-] ZINC001156279524 801144541 /nfs/dbraw/zinc/14/45/41/801144541.db2.gz UJBJCNSKKHRUES-MRVPVSSYSA-N -1 3 293.283 0.922 20 5 CCBDHM NCc1nc(=O)[n-]n1-c1nccc2ccc([N+](=O)[O-])cc21 ZINC001157940612 801534000 /nfs/dbraw/zinc/53/40/00/801534000.db2.gz DQNCNBRHPLSSBY-UHFFFAOYSA-N -1 3 286.251 0.888 20 5 CCBDHM Cc1nn(C)c(N2CCC(c3nnn[n-]3)CC2)c1[N+](=O)[O-] ZINC001163946172 802639109 /nfs/dbraw/zinc/63/91/09/802639109.db2.gz AVQUGZBGOJNKSR-UHFFFAOYSA-N -1 3 292.303 0.534 20 5 CCBDHM Cc1nn(C)c(N2CCC(c3nn[n-]n3)CC2)c1[N+](=O)[O-] ZINC001163946172 802639112 /nfs/dbraw/zinc/63/91/12/802639112.db2.gz AVQUGZBGOJNKSR-UHFFFAOYSA-N -1 3 292.303 0.534 20 5 CCBDHM CC[C@@H](O)C(=O)Oc1[n-]cc([N+](=O)[O-])c2ncnc1-2 ZINC001227692653 805380848 /nfs/dbraw/zinc/38/08/48/805380848.db2.gz AMPCDNTXJVVGSO-ZCFIWIBFSA-N -1 3 266.213 0.542 20 5 CCBDHM CC[C@@H](O)C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21 ZINC001227692653 805380857 /nfs/dbraw/zinc/38/08/57/805380857.db2.gz AMPCDNTXJVVGSO-ZCFIWIBFSA-N -1 3 266.213 0.542 20 5 CCBDHM CC[C@@H](O)C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21 ZINC001227692653 805380865 /nfs/dbraw/zinc/38/08/65/805380865.db2.gz AMPCDNTXJVVGSO-ZCFIWIBFSA-N -1 3 266.213 0.542 20 5 CCBDHM COCCN(CCNC(C)=O)c1cc[n-]c(=O)c1[N+](=O)[O-] ZINC001126161117 812042117 /nfs/dbraw/zinc/04/21/17/812042117.db2.gz BEMJJICSLLTEMM-UHFFFAOYSA-N -1 3 298.299 0.284 20 5 CCBDHM CCN1CC[C@@H](Oc2nc(=O)[n-]cc2[N+](=O)[O-])C1 ZINC001226333124 813963710 /nfs/dbraw/zinc/96/37/10/813963710.db2.gz YCBXUKSQFZNGJE-SSDOTTSWSA-N -1 3 254.246 0.563 20 5 CCBDHM O=[N+]([O-])C[C@@H]1CC[C@H]([NH2+]CCCCP(=O)([O-])[O-])C1 ZINC001168976347 836074915 /nfs/dbraw/zinc/07/49/15/836074915.db2.gz CZPWPXJICVOWOL-ZJUUUORDSA-N -1 3 280.261 0.979 20 5 CCBDHM O=C(NCCNc1cc[n-]c(=O)c1[N+](=O)[O-])c1cnco1 ZINC001094019560 841512021 /nfs/dbraw/zinc/51/20/21/841512021.db2.gz ORTOSCUAQYANRJ-UHFFFAOYSA-N -1 3 293.239 0.525 20 5 CCBDHM CC(=O)NCCOCCN(C)c1cc[n-]c(=O)c1[N+](=O)[O-] ZINC001115163727 847769142 /nfs/dbraw/zinc/76/91/42/847769142.db2.gz UBKRBMAODHLSJP-UHFFFAOYSA-N -1 3 298.299 0.284 20 5 CCBDHM COC(=O)N(C)CCNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000689594163 854909651 /nfs/dbraw/zinc/90/96/51/854909651.db2.gz KWAJZTRHSFDIDD-UHFFFAOYSA-N -1 3 270.245 0.806 20 5 CCBDHM CCNS(=O)(=O)CCNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000695458996 855612817 /nfs/dbraw/zinc/61/28/17/855612817.db2.gz SHNSBOVAALTPCT-UHFFFAOYSA-N -1 3 290.301 0.047 20 5 CCBDHM CCn1cnnc1CCNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC001328539353 915261174 /nfs/dbraw/zinc/26/11/74/915261174.db2.gz TZSDWYROTKDREH-UHFFFAOYSA-N -1 3 278.272 0.961 20 5 CCBDHM CCN1CCC[C@@H]1CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000125045682 187167579 /nfs/dbraw/zinc/16/75/79/187167579.db2.gz YFZXBDILSZLVEV-SECBINFHSA-N -1 3 294.311 0.910 20 5 CCBDHM CN(C)S(=O)(=O)[N-]c1cc(F)cc([N+](=O)[O-])c1 ZINC000310529310 137072148 /nfs/dbraw/zinc/07/21/48/137072148.db2.gz PMYYZRDWZWQSCK-UHFFFAOYSA-N -1 3 263.250 0.952 20 5 CCBDHM Cc1ncc(CNc2c([N+](=O)[O-])ncn2C)c(=O)[n-]1 ZINC000343610208 137144931 /nfs/dbraw/zinc/14/49/31/137144931.db2.gz SWBVQXRUULIPOQ-UHFFFAOYSA-N -1 3 264.245 0.744 20 5 CCBDHM C[C@@H](CCO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000120303215 349979765 /nfs/dbraw/zinc/97/97/65/349979765.db2.gz RRHKOUSFAXNUJZ-QMMMGPOBSA-N -1 3 274.298 0.644 20 5 CCBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H]1CCOC1 ZINC000045743256 348340668 /nfs/dbraw/zinc/34/06/68/348340668.db2.gz GCOYJIPCLDZOOI-SECBINFHSA-N -1 3 286.309 0.910 20 5 CCBDHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])NC1CC1 ZINC000048381850 348407252 /nfs/dbraw/zinc/40/72/52/348407252.db2.gz OESOQCBGGNOFAD-UHFFFAOYSA-N -1 3 299.308 0.152 20 5 CCBDHM Cc1cc([N-]C(=O)Cn2cc([N+](=O)[O-])cn2)on1 ZINC000348156565 137375004 /nfs/dbraw/zinc/37/50/04/137375004.db2.gz DNPWXMROFFSDQP-UHFFFAOYSA-N -1 3 251.202 0.726 20 5 CCBDHM CCn1[nH]c(C)nc1=NC(=O)c1cc([N+](=O)[O-])cnc1[O-] ZINC000412875386 233272214 /nfs/dbraw/zinc/27/22/14/233272214.db2.gz YQKJHLOBFARRFJ-UHFFFAOYSA-N -1 3 292.255 0.289 20 5 CCBDHM O=C(NC[C@H]1CNCCO1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000423984031 235130517 /nfs/dbraw/zinc/13/05/17/235130517.db2.gz BAUVORYMTPLAQM-SECBINFHSA-N -1 3 281.268 0.019 20 5 CCBDHM Cc1c([N-]c2ncc([N+](=O)[O-])cc2C(N)=O)cnn1C ZINC000362560939 138064295 /nfs/dbraw/zinc/06/42/95/138064295.db2.gz PJYBUGAPPWQRSN-UHFFFAOYSA-N -1 3 276.256 0.874 20 5 CCBDHM COc1cc(CNC[C@](C)(O)CO)c([N+](=O)[O-])cc1[O-] ZINC000619464315 366263017 /nfs/dbraw/zinc/26/30/17/366263017.db2.gz QDLWEKGUHHHUQD-LBPRGKRZSA-N -1 3 286.284 0.142 20 5 CCBDHM Cc1ccc(S(=O)(=O)[N-][C@H]2[C@@H]3COC[C@@H]32)c([N+](=O)[O-])c1 ZINC000360344996 356995869 /nfs/dbraw/zinc/99/58/69/356995869.db2.gz KEPTWMRSSSGZGS-GDGBQDQQSA-N -1 3 298.320 0.826 20 5 CCBDHM O=C(Cc1ccccc1[N+](=O)[O-])[N-]c1nnc2[nH]cnn12 ZINC000590377963 359447126 /nfs/dbraw/zinc/44/71/26/359447126.db2.gz RPCNHLKXRNIWSX-UHFFFAOYSA-N -1 3 287.239 0.542 20 5 CCBDHM CC[C@H](COC)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000593549235 360110908 /nfs/dbraw/zinc/11/09/08/360110908.db2.gz SCEGMUZDSXBMMC-MRVPVSSYSA-N -1 3 289.313 0.693 20 5 CCBDHM 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