smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CCNc1nc(Cl)nc(N)c1[N+](=O)[O-] ZINC000095095492 349589966 /nfs/dbraw/zinc/58/99/66/349589966.db2.gz WEFPVTSLPRYGBM-UHFFFAOYSA-N 0 0 275.652 0.595 40 5 CCBBRN O=C1OCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N2 ZINC000000813615 388753582 /nfs/dbraw/zinc/75/35/82/388753582.db2.gz SXPVXOXPVQIAIA-JTQLQIEISA-N 0 0 275.220 0.760 40 5 CCBBRN COC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1 ZINC000001066598 169689059 /nfs/dbraw/zinc/68/90/59/169689059.db2.gz KDGCLACZYHKBCJ-UHFFFAOYSA-N 0 0 289.211 0.005 40 5 CCBBRN Cc1ccc([N+](=O)[O-])cc1N1C[C@@H](C(N)=O)CC1=O ZINC000045953509 175388686 /nfs/dbraw/zinc/38/86/86/175388686.db2.gz OKXRMBDCJHLAHM-QMMMGPOBSA-N 0 0 263.253 0.741 40 5 CCBBRN NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nncn1N ZINC000070462405 175943879 /nfs/dbraw/zinc/94/38/79/175943879.db2.gz FWKQERZKCXNPLI-UHFFFAOYSA-N 0 0 280.269 0.150 40 5 CCBBRN CN1CCN(C(=O)/C=C\c2ccc([N+](=O)[O-])o2)CC1 ZINC000029589793 277088042 /nfs/dbraw/zinc/08/80/42/277088042.db2.gz QKTRIGNWBRHBFV-RQOWECAXSA-N 0 0 265.269 0.975 40 5 CCBBRN CC[C@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000003850895 281287761 /nfs/dbraw/zinc/28/77/61/281287761.db2.gz RLOSQKJFJKAJEA-LBPRGKRZSA-N 0 0 265.269 0.979 40 5 CCBBRN Cn1c(C(N)=O)cc(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001601769 347957696 /nfs/dbraw/zinc/95/76/96/347957696.db2.gz GUJVGKGTNFKHCS-UHFFFAOYSA-N 0 0 262.225 0.183 40 5 CCBBRN CCOC(=O)[C@H](N)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000019797977 348070664 /nfs/dbraw/zinc/07/06/64/348070664.db2.gz YZJDYGCJJIEVBN-NXEZZACHSA-N 0 0 254.242 0.519 40 5 CCBBRN O=c1[nH]c2cc(F)c([N+](=O)[O-])c([N+](=O)[O-])c2[nH]c1=O ZINC000016383550 285198359 /nfs/dbraw/zinc/19/83/59/285198359.db2.gz BOISNUITQVSNDF-UHFFFAOYSA-N 0 0 270.132 0.584 40 5 CCBBRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096521933 389063948 /nfs/dbraw/zinc/06/39/48/389063948.db2.gz YEAUSTCQFCQUNQ-WDEREUQCSA-N 0 0 289.309 0.424 40 5 CCBBRN NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000006226417 170184190 /nfs/dbraw/zinc/18/41/90/170184190.db2.gz ZTHQSACOODEBOS-UHFFFAOYSA-N 0 0 277.236 0.456 40 5 CCBBRN O=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCNCC1 ZINC000050101828 388925142 /nfs/dbraw/zinc/92/51/42/388925142.db2.gz AVCPAGVKTVSCGY-UHFFFAOYSA-N 0 0 285.325 0.330 40 5 CCBBRN CS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096521808 389064062 /nfs/dbraw/zinc/06/40/62/389064062.db2.gz GOHNTTXJPUZVDI-UWVGGRQHSA-N 0 0 275.282 0.034 40 5 CCBBRN O=[N+]([O-])[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000005048533 170060726 /nfs/dbraw/zinc/06/07/26/170060726.db2.gz KTOWEJLNNWWOAT-LMLFDSFASA-N 0 0 281.264 0.660 40 5 CCBBRN O=[N+]([O-])c1ccc2c(c1)=NCC=2I ZINC000685939171 581219169 /nfs/dbraw/zinc/21/91/69/581219169.db2.gz DURCLOHWFFRDCU-UHFFFAOYSA-N 0 0 288.044 0.771 40 5 CCBBRN Nc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-] ZINC000077319612 283654385 /nfs/dbraw/zinc/65/43/85/283654385.db2.gz JDFUJAMTCCQARF-UHFFFAOYSA-N 0 0 258.150 0.158 40 5 in-vitro CCBBRN [NH3+][C@H](Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-] ZINC000008700676 295332312 /nfs/dbraw/zinc/33/23/12/295332312.db2.gz LLVUHQYJZJUDAM-SSDOTTSWSA-N 0 0 255.186 0.457 40 5 CCBBRN CN([N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001757912 388755347 /nfs/dbraw/zinc/75/53/47/388755347.db2.gz UKMIGODJFKRPMU-UHFFFAOYSA-N 0 0 261.215 0.407 40 5 CCBBRN CC1=CS(=O)(=O)C[C@]1(Br)[N+](=O)[O-] ZINC000005416368 281686325 /nfs/dbraw/zinc/68/63/25/281686325.db2.gz SYGSYIZJESZTLD-YFKPBYRVSA-N 0 0 256.077 0.687 40 5 CCBBRN COC(=O)[C@@H](C)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000000422709 347947350 /nfs/dbraw/zinc/94/73/50/347947350.db2.gz CFRCDMBFSXYPIO-SSDOTTSWSA-N 0 0 277.240 0.982 40 5 CCBBRN Cc1cc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])cc1C ZINC000004126329 347989261 /nfs/dbraw/zinc/98/92/61/347989261.db2.gz WLLHTFRIRXXZRS-LPWJVIDDSA-N 0 0 298.295 0.063 40 5 CCBBRN CCn1ncc([N+](=O)[O-])c1C(=O)NCc1cnn(C)c1 ZINC000036611211 348167613 /nfs/dbraw/zinc/16/76/13/348167613.db2.gz GSHISLAJQGXZRJ-UHFFFAOYSA-N 0 0 278.272 0.475 40 5 CCBBRN CCc1cc([N+](=O)[O-])ccc1N1C[C@H](C(N)=O)CC1=O ZINC000226314701 352022333 /nfs/dbraw/zinc/02/23/33/352022333.db2.gz JWXUHYZFPOZAJL-SECBINFHSA-N 0 0 277.280 0.995 40 5 CCBBRN O=C1NC(=O)[C@]2(CCCc3ccc([N+](=O)[O-])cc32)N1 ZINC000001567853 296359089 /nfs/dbraw/zinc/35/90/89/296359089.db2.gz JWHOMWPQBYUNHF-GFCCVEGCSA-N 0 0 261.237 0.966 40 5 CCBBRN CCS(=O)(=O)[C@H]1c2cc([N+](=O)[O-])ccc2O[C@H]1O ZINC000096532797 389065512 /nfs/dbraw/zinc/06/55/12/389065512.db2.gz GAQNQYLJSHSDHX-VHSXEESVSA-N 0 0 273.266 0.781 40 5 CCBBRN O=[N+]([O-])c1nonc1CCc1nonc1[N+](=O)[O-] ZINC000003173842 169864709 /nfs/dbraw/zinc/86/47/09/169864709.db2.gz PQTAPWFREBMMLP-UHFFFAOYSA-N 0 0 256.134 0.054 40 5 CCBBRN Cc1nn(CC(=O)N2CCSCC2)c(C)c1[N+](=O)[O-] ZINC000020294262 171134539 /nfs/dbraw/zinc/13/45/39/171134539.db2.gz DNVGANCXTFKKCG-UHFFFAOYSA-N 0 0 284.341 0.984 40 5 CCBBRN COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1C(N)=O ZINC000045957531 277381901 /nfs/dbraw/zinc/38/19/01/277381901.db2.gz PLRMBJPWIQCNSJ-UHFFFAOYSA-N 0 0 281.268 0.539 40 5 CCBBRN COc1ccc(OC)c([N+](=O)[O-])c1C(=O)CNC(C)=O ZINC000001683806 347960595 /nfs/dbraw/zinc/96/05/95/347960595.db2.gz CYCFCJZOXLOLEA-UHFFFAOYSA-N 0 0 282.252 0.931 40 5 CCBBRN COC(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000000422705 347947275 /nfs/dbraw/zinc/94/72/75/347947275.db2.gz CSJZJNGQEGWINJ-UHFFFAOYSA-N 0 0 263.213 0.421 40 5 CCBBRN O=[N+]([O-])c1cc2cn([N+](=O)[O-])nc2cc1[N+](=O)[O-] ZINC000097965980 285103018 /nfs/dbraw/zinc/10/30/18/285103018.db2.gz KVUARTNXJNQJKH-UHFFFAOYSA-N 0 0 253.130 0.893 40 5 CCBBRN O=c1[nH]n2c(=O)c3nonc3nc2c2ccccc12 ZINC000003157223 285202867 /nfs/dbraw/zinc/20/28/67/285202867.db2.gz RCDPKKLXLWHYAP-UHFFFAOYSA-N 0 0 255.193 0.072 40 5 CCBBRN Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004798306 170018916 /nfs/dbraw/zinc/01/89/16/170018916.db2.gz SMOCAIOGNVIDED-INBRJWNWSA-N 0 0 298.295 0.143 40 5 CCBBRN Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004798310 170019365 /nfs/dbraw/zinc/01/93/65/170019365.db2.gz SMOCAIOGNVIDED-RCGNDRPLSA-N 0 0 298.295 0.143 40 5 CCBBRN C[NH+](C)CCn1c2ccccc2nc2c(=O)[n-]c(=O)nc1-2 ZINC000001670971 347959791 /nfs/dbraw/zinc/95/97/91/347959791.db2.gz XFMDZQIHOAZCBR-UHFFFAOYSA-N 0 0 285.307 0.146 40 5 CCBBRN O=c1cc(NCc2cccc([N+](=O)[O-])c2)[nH]c(=O)[nH]1 ZINC000001748334 347962748 /nfs/dbraw/zinc/96/27/48/347962748.db2.gz RZFJBZKQAJYYAW-UHFFFAOYSA-N 0 0 262.225 0.584 40 5 CCBBRN [NH3+][C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013545024 348027706 /nfs/dbraw/zinc/02/77/06/348027706.db2.gz JPSVAMXHSUXSEY-QMMMGPOBSA-N 0 0 253.214 0.335 40 5 CCBBRN CS(=O)(=O)c1cc2[nH]c(=O)oc2cc1[N+](=O)[O-] ZINC000033506186 286632615 /nfs/dbraw/zinc/63/26/15/286632615.db2.gz MVPPGNRJNZBDAK-UHFFFAOYSA-N 0 0 258.211 0.845 40 5 CCBBRN O=[N+]([O-])c1ccc(Cl)c(OCCN(CO)CO)c1 ZINC000005568340 170114609 /nfs/dbraw/zinc/11/46/09/170114609.db2.gz LJRUCVXOTGNFGC-UHFFFAOYSA-N 0 0 276.676 0.829 40 5 CCBBRN CCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001665479 347959498 /nfs/dbraw/zinc/95/94/98/347959498.db2.gz WMOLNAGKHGZNJV-UHFFFAOYSA-N 0 0 283.240 0.957 40 5 CCBBRN Cc1ccc(C(=O)Nc2nnn(C)n2)cc1[N+](=O)[O-] ZINC000000558079 347950725 /nfs/dbraw/zinc/95/07/25/347950725.db2.gz HSXVXLZHQPUFMU-UHFFFAOYSA-N 0 0 262.229 0.679 40 5 CCBBRN CC(=O)NC(=S)NNc1ccc([N+](=O)[O-])cc1 ZINC000009140626 348013809 /nfs/dbraw/zinc/01/38/09/348013809.db2.gz MQKAHJDHFAADRI-UHFFFAOYSA-N 0 0 254.271 0.932 40 5 CCBBRN NC(=O)C1CCN(C(=[NH2+])Nc2ncccc2[N+](=O)[O-])CC1 ZINC000225245813 352001378 /nfs/dbraw/zinc/00/13/78/352001378.db2.gz ASFOWMKZRDXZBM-UHFFFAOYSA-N 0 0 292.299 0.534 40 5 CCBBRN Nc1nncn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096007026 283703095 /nfs/dbraw/zinc/70/30/95/283703095.db2.gz RAKCXINWNVFHDZ-UHFFFAOYSA-N 0 0 269.242 0.006 40 5 CCBBRN O=[N+]([O-])c1ccc(N2CCOCC2)c2c1no[n+]2[O-] ZINC000005339759 285126317 /nfs/dbraw/zinc/12/63/17/285126317.db2.gz VJBMAFLDXIZVDK-UHFFFAOYSA-N 0 0 266.213 0.206 40 5 CCBBRN CCS(=O)(=O)[C@H]1c2cc([N+](=O)[O-])ccc2O[C@@H]1O ZINC000096532794 389065399 /nfs/dbraw/zinc/06/53/99/389065399.db2.gz GAQNQYLJSHSDHX-UWVGGRQHSA-N 0 0 273.266 0.781 40 5 CCBBRN COc1cc([C@H]2NCCC(=O)N2)cc([N+](=O)[O-])c1OC ZINC000408738598 389375736 /nfs/dbraw/zinc/37/57/36/389375736.db2.gz SOKJTPZEKQSAHC-LBPRGKRZSA-N 0 0 281.268 0.720 40 5 CCBBRN Cc1ccc(N[C@H]2C[C@H](O)[C@H](CO)O2)cc1[N+](=O)[O-] ZINC000004358213 169961252 /nfs/dbraw/zinc/96/12/52/169961252.db2.gz MBXAQKREJCGGLD-SDDRHHMPSA-N 0 0 268.269 0.783 40 5 CCBBRN CCOC(=O)[N-]S(=O)(=O)[N+](CC)(CC)CC ZINC000001704523 347960813 /nfs/dbraw/zinc/96/08/13/347960813.db2.gz ANOSWSHWOQMDKR-UHFFFAOYSA-O 0 0 253.344 0.854 40 5 CCBBRN CCn1cc([N+](=O)[O-])c(-n2ccc(C(=O)OC)n2)n1 ZINC000253393501 352531727 /nfs/dbraw/zinc/53/17/27/352531727.db2.gz JNDGXOCFINNDLT-UHFFFAOYSA-N 0 0 265.229 0.784 40 5 CCBBRN COC(=O)[C@H](CC[N+](=O)[O-])NC(=O)OC(C)(C)C ZINC000408526122 389374959 /nfs/dbraw/zinc/37/49/59/389374959.db2.gz QCMUUJFFFWXAET-ZETCQYMHSA-N 0 0 262.262 0.720 40 5 CCBBRN CCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O ZINC000040398604 174253400 /nfs/dbraw/zinc/25/34/00/174253400.db2.gz JYJCOHRQLVEVEO-UHFFFAOYSA-N 0 0 270.292 0.835 40 5 CCBBRN NC(=O)C1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1 ZINC000036724588 295036258 /nfs/dbraw/zinc/03/62/58/295036258.db2.gz BVTNHYULWWYMGG-UHFFFAOYSA-N 0 0 285.691 0.740 40 5 CCBBRN O=[N+]([O-])c1cccc(-n2nnnc2CN2CCOCC2)c1 ZINC000019881390 348073116 /nfs/dbraw/zinc/07/31/16/348073116.db2.gz NTRPBQIVUSXBHX-UHFFFAOYSA-N 0 0 290.283 0.403 40 5 CCBBRN Cn1c2cc(NC=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000035669046 282594457 /nfs/dbraw/zinc/59/44/57/282594457.db2.gz WGCHBFDYUZZWKA-UHFFFAOYSA-N 0 0 250.214 0.354 40 5 CCBBRN NC(=O)c1ccc(Sc2nncn2N)c([N+](=O)[O-])c1 ZINC000070462347 348891106 /nfs/dbraw/zinc/89/11/06/348891106.db2.gz AOJAOJJHJBWSBM-UHFFFAOYSA-N 0 0 280.269 0.150 40 5 CCBBRN CS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096521787 389064187 /nfs/dbraw/zinc/06/41/87/389064187.db2.gz TUBZITZEAUCZMI-ZJUUUORDSA-N 0 0 275.282 0.034 40 5 CCBBRN Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004798307 170019301 /nfs/dbraw/zinc/01/93/01/170019301.db2.gz SMOCAIOGNVIDED-HONSUDCCSA-N 0 0 298.295 0.143 40 5 CCBBRN [NH3+][C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000004899644 170037742 /nfs/dbraw/zinc/03/77/42/170037742.db2.gz OVCIKXKSHVVZSW-QMMMGPOBSA-N 0 0 253.214 0.335 40 5 CCBBRN O=[N+]([O-])[C@H]1C[C@@H](O)[C@H](O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000005048532 170060699 /nfs/dbraw/zinc/06/06/99/170060699.db2.gz KTOWEJLNNWWOAT-UKKRHICBSA-N 0 0 281.264 0.660 40 5 CCBBRN COC(=O)CC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005354243 170089102 /nfs/dbraw/zinc/08/91/02/170089102.db2.gz SNVPIOXZGPHISA-UHFFFAOYSA-N 0 0 266.209 0.414 40 5 CCBBRN Cc1nn(C)c(NC(=O)Cc2ccnn2C)c1[N+](=O)[O-] ZINC000006526226 170210452 /nfs/dbraw/zinc/21/04/52/170210452.db2.gz PMMXUIPVCHMJPU-UHFFFAOYSA-N 0 0 278.272 0.551 40 5 CCBBRN O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1[N+](=O)[O-] ZINC000040167152 174198941 /nfs/dbraw/zinc/19/89/41/174198941.db2.gz LXCBAYNWTLCZAX-GMSGAONNSA-N 0 0 297.292 0.290 40 5 CCBBRN O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCO)cc1OCCO ZINC000003844564 347986580 /nfs/dbraw/zinc/98/65/80/347986580.db2.gz ZZQQZTCIPRJVJJ-UHFFFAOYSA-N 0 0 288.212 0.245 40 5 CCBBRN [NH3+][C@@H](CSc1nc2ccccn2c1[N+](=O)[O-])C(=O)[O-] ZINC000003954532 347988268 /nfs/dbraw/zinc/98/82/68/347988268.db2.gz DSQHYQZBKPIFIF-LURJTMIESA-N 0 0 282.281 0.747 40 5 in-vitro CCBBRN Cn1c(=O)c([N+](=O)[O-])c(Nc2ccccc2)n(C)c1=O ZINC000004826136 348000781 /nfs/dbraw/zinc/00/07/81/348000781.db2.gz DXZZHLQBMRSICV-UHFFFAOYSA-N 0 0 276.252 0.736 40 5 CCBBRN O=[N+]([O-])c1cnn(CCc2nc3c4cnnc-4ncn3[nH]2)c1 ZINC000017024694 348053038 /nfs/dbraw/zinc/05/30/38/348053038.db2.gz 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