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)Oc2cc([N+](=O)[O-])c(N)c(N3CCCC3)c2C[C@@H]1O ZINC000040466196 183072868 /nfs/dbraw/zinc/07/28/68/183072868.db2.gz OYKCLYUSXLPJAW-LBPRGKRZSA-N 0 0 307.350 1.852 1 5 DDBFRN CC[C@H](C)[C@@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CCC[C@H]12)[C@H](C)O ZINC000238758917 717162654 /nfs/dbraw/zinc/16/26/54/717162654.db2.gz IOELOYWUEMCABZ-VVODIQHNSA-N 0 0 315.410 1.185 1 5 DDBFRN CC(C)C[C@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)[C@H](C)O ZINC000014718731 560224830 /nfs/dbraw/zinc/22/48/30/560224830.db2.gz NSKPWPHUVJTSRD-VHLHTGHSSA-N 0 0 313.394 1.105 1 5 biogenic,in-vitro DDBFRN CCCN(CCC)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000013648905 283215065 /nfs/dbraw/zinc/21/50/65/283215065.db2.gz IABPMOHUUMZUTH-UHFFFAOYSA-N 0 0 301.368 1.869 1 5 DDBFRN COc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])cn2)cc1OC ZINC000000270179 180743743 /nfs/dbraw/zinc/74/37/43/180743743.db2.gz ULJKCHVRTUQTFE-UHFFFAOYSA-N 0 0 313.291 1.046 1 5 DDBFRN COc1nn(CCN2CCOCC2)c2ccc([N+](=O)[O-])cc21 ZINC000045348771 183500240 /nfs/dbraw/zinc/50/02/40/183500240.db2.gz MBEVHAFKFYXBSP-UHFFFAOYSA-N 0 0 306.322 1.285 1 5 DDBFRN Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1 ZINC000040845231 183141072 /nfs/dbraw/zinc/14/10/72/183141072.db2.gz KSAULGOCBDUJIU-UHFFFAOYSA-N 0 0 312.380 1.400 1 5 DDBFRN Cn1c(=O)nc2n(-c3ccc(F)cc3)c3ccccc3nc-2c1=O ZINC000001619719 180879900 /nfs/dbraw/zinc/87/99/00/180879900.db2.gz RFTCBTJXJMOHSW-UHFFFAOYSA-N 0 0 322.299 1.723 1 5 DDBFRN COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N@@+](C)([O-])CC[C@]314 ZINC000257384246 257132131 /nfs/dbraw/zinc/13/21/31/257132131.db2.gz BDLSDHWCOJPHIE-JEPMLHIKSA-N 0 0 315.369 1.514 1 5 endogenous,world DDBFRN Cc1nc(CS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])n1C ZINC000040402063 183061377 /nfs/dbraw/zinc/06/13/77/183061377.db2.gz CPJZJVPHFXJYRC-UHFFFAOYSA-N 0 0 313.310 1.750 1 5 DDBFRN CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(C[C@H]2O)[C@H]3C1)OCO5 ZINC000299815763 717180941 /nfs/dbraw/zinc/18/09/41/717180941.db2.gz WEAASUAQILEOOI-KCJPUCIUSA-N 0 0 317.341 1.199 1 5 DDBFRN C[N@+]1([O-])CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2CCC(=O)[C@@H]3O5 ZINC000306122642 409771185 /nfs/dbraw/zinc/77/11/85/409771185.db2.gz XDOZFXQPRPKZLY-TZVOXCGNSA-N 0 0 301.342 1.643 2 5 DDBFRN CC1=CS[C@@](O)(c2cccc([N+](=O)[O-])c2)c2noc(=O)n21 ZINC000013475272 181854372 /nfs/dbraw/zinc/85/43/72/181854372.db2.gz SOHAZNKQDQAEMA-LBPRGKRZSA-N 0 0 307.287 1.503 1 5 DDBFRN CCn1c(C)nc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc21 ZINC000064469044 184298104 /nfs/dbraw/zinc/29/81/04/184298104.db2.gz JKJBIFMZIHSIKU-UHFFFAOYSA-N 0 0 305.323 1.937 1 5 DDBFRN O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3nccs3)c2[nH]c1=O ZINC000027858679 182493192 /nfs/dbraw/zinc/49/31/92/182493192.db2.gz PHSLAJGKHCATDI-UHFFFAOYSA-N 0 0 319.302 1.193 1 5 DDBFRN O=C(CCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1 ZINC000096935516 185392819 /nfs/dbraw/zinc/39/28/19/185392819.db2.gz RHZPKSLJHSRZFA-UHFFFAOYSA-N 0 0 308.290 1.115 1 5 DDBFRN CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000040833580 183140099 /nfs/dbraw/zinc/14/00/99/183140099.db2.gz NSMRBMXKKMVINK-JOYOIKCWSA-N 0 0 302.352 1.280 1 5 DDBFRN CC1(C)c2ccc([N+](=O)[O-])cc2[C@@H](n2ccccc2=O)[C@@H]1O ZINC000003794428 181045819 /nfs/dbraw/zinc/04/58/19/181045819.db2.gz XSUATPWEEHNFMA-CABCVRRESA-N 0 0 300.314 1.998 1 5 DDBFRN COCN1c2ccc([N+](=O)[O-])cc2C(=O)N2CCC[C@H]2C1=O ZINC000005924242 181296774 /nfs/dbraw/zinc/29/67/74/181296774.db2.gz OPIUKQSVLAXBOJ-LBPRGKRZSA-N 0 0 305.290 1.150 1 5 DDBFRN CCn1c(=O)c2c(nc3c(C)cc(C)cc3[n+]2[O-])nc1SC ZINC000101155481 193809302 /nfs/dbraw/zinc/80/93/02/193809302.db2.gz FJWYZCLLIOOLJB-UHFFFAOYSA-N 0 0 316.386 1.937 1 5 DDBFRN COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)C[N+](=O)[O-] ZINC000169326002 197741887 /nfs/dbraw/zinc/74/18/87/197741887.db2.gz BVFFJOSEVCEAJJ-RYUDHWBXSA-N 0 0 302.371 1.629 1 5 DDBFRN Cn1c(=O)nc2n(-c3ccc(O)cc3)c3ccccc3nc-2c1=O ZINC000001619724 180880117 /nfs/dbraw/zinc/88/01/17/180880117.db2.gz MKNALTBDBSYVSP-UHFFFAOYSA-N 0 0 320.308 1.290 1 5 DDBFRN Cc1ncc([N+](=O)[O-])n1CCn1cc(C2(O)CCCCC2)nn1 ZINC000040845889 183141438 /nfs/dbraw/zinc/14/14/38/183141438.db2.gz WAXODYKDYYDGRO-UHFFFAOYSA-N 0 0 320.353 1.543 1 5 DDBFRN CC(=O)Nc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1 ZINC000043017057 183329087 /nfs/dbraw/zinc/32/90/87/183329087.db2.gz PENOFEXKFAWIFY-UHFFFAOYSA-N 0 0 324.318 1.295 1 5 DDBFRN Cn1c(-c2nnc(N)s2)nc(N2CCCCC2)c1[N+](=O)[O-] ZINC000027518444 182474351 /nfs/dbraw/zinc/47/43/51/182474351.db2.gz ZGAATAJUKCCHDM-UHFFFAOYSA-N 0 0 309.355 1.419 1 5 DDBFRN C[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1 ZINC000013524010 581098829 /nfs/dbraw/zinc/09/88/29/581098829.db2.gz NDQYUPQGHMVWNT-UHFFFAOYSA-N 0 0 310.357 1.841 1 5 DDBFRN O=C(COC(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1 ZINC000005699602 181274357 /nfs/dbraw/zinc/27/43/57/181274357.db2.gz IEDNKRDFNMBTOL-UHFFFAOYSA-N 0 0 307.287 1.847 3 5 DDBFRN O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccn3)c2[nH]c1=O ZINC000027855339 581101758 /nfs/dbraw/zinc/10/17/58/581101758.db2.gz DXDGUKWVHBRSER-UHFFFAOYSA-N 0 0 313.273 1.132 1 5 DDBFRN CSc1nc(=O)c2[n+]([O-])c3cc(C)c(C)cc3n(C)c-2n1 ZINC000101162351 193809383 /nfs/dbraw/zinc/80/93/83/193809383.db2.gz XRFIANCLNGWPNL-UHFFFAOYSA-N 0 0 302.359 1.405 1 5 DDBFRN O=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1 ZINC000033295362 182701444 /nfs/dbraw/zinc/70/14/44/182701444.db2.gz BMVJTVGRVOEJIS-UHFFFAOYSA-N 0 0 322.346 1.475 3 5 DDBFRN CC(=O)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1 ZINC000028520274 517355703 /nfs/dbraw/zinc/35/57/03/517355703.db2.gz BUMFZBZIQNBPMW-UHFFFAOYSA-N 0 0 323.334 1.375 1 5 DDBFRN CC(C)C[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)[C@H](C)O ZINC000238774093 717163199 /nfs/dbraw/zinc/16/31/99/717163199.db2.gz NSKPWPHUVJTSRD-PFRHRBCASA-N 0 0 313.394 1.105 1 5 DDBFRN C[N+]1([O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000100092853 717142364 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COc1ccc2c(Cn3ccnc3[N+](=O)[O-])cc(=O)oc2c1 ZINC000026376768 182438323 /nfs/dbraw/zinc/43/83/23/182438323.db2.gz XBICZMHVZISMBP-UHFFFAOYSA-N 0 0 301.258 1.955 1 5 DDBFRN O=C1[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000029127116 182553046 /nfs/dbraw/zinc/55/30/46/182553046.db2.gz KPZMNMSYEODCQH-IWDIQUIJSA-N 0 0 322.704 1.915 1 5 DDBFRN COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N@+](C)([O-])CC[C@]314 ZINC000257384247 257132107 /nfs/dbraw/zinc/13/21/07/257132107.db2.gz BDLSDHWCOJPHIE-ZXRILFLQSA-N 0 0 315.369 1.514 1 5 endogenous,world DDBFRN CC(C)C[C@@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CCC[C@@H]12)[C@H](C)O ZINC000238767955 717163216 /nfs/dbraw/zinc/16/32/16/717163216.db2.gz RADBWKDPINYLDT-ULZXXIEVSA-N 0 0 315.410 1.185 1 5 DDBFRN CC(C)(C)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O ZINC000005809893 181285986 /nfs/dbraw/zinc/28/59/86/181285986.db2.gz BKTPFPYSXRTFDI-UHFFFAOYSA-N 0 0 303.322 1.856 1 5 DDBFRN CC1(C)Oc2cc([N+](=O)[O-])sc2[C@@H](N2CCCC2=O)[C@@H]1O ZINC000003775110 181045182 /nfs/dbraw/zinc/04/51/82/181045182.db2.gz YGQAZEQJVMWVPB-PWSUYJOCSA-N 0 0 312.347 1.852 1 5 DDBFRN C[C@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026144247 182431415 /nfs/dbraw/zinc/43/14/15/182431415.db2.gz RHBPTCMSKRVGLF-FDMIMSKNSA-N 0 0 317.388 1.231 1 5 DDBFRN CCN1C(=O)N[C@@H]2c3cccc([N+](=O)[O-])c3NC(=O)C2=C1C ZINC000066066106 184386490 /nfs/dbraw/zinc/38/64/90/184386490.db2.gz HGZVFTLDYVJYTF-GFCCVEGCSA-N 0 0 302.290 1.907 1 5 DDBFRN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@@+]2(C)[O-] ZINC000255967630 202912276 /nfs/dbraw/zinc/91/22/76/202912276.db2.gz CQWXYUZZXCRUDE-CGSPGFDNSA-N 0 0 319.357 1.880 2 5 DDBFRN COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@@]314 ZINC000013404930 717107845 /nfs/dbraw/zinc/10/78/45/717107845.db2.gz BDLSDHWCOJPHIE-MCZZJDANSA-N 0 0 315.369 1.514 1 5 in-man DDBFRN CCCN1CCO[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000004269506 181089926 /nfs/dbraw/zinc/08/99/26/181089926.db2.gz SYNMIUSOESQORS-ZDUSSCGKSA-N 0 0 321.333 1.561 3 5 DDBFRN Cc1cnc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)S2(=O)=O ZINC000005922408 181296802 /nfs/dbraw/zinc/29/68/02/181296802.db2.gz QFLXXONRCKVUHA-UHFFFAOYSA-N 0 0 319.298 1.647 1 5 DDBFRN CC(C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2S1 ZINC000095581914 185381375 /nfs/dbraw/zinc/38/13/75/185381375.db2.gz YFZMDKOTODLDLA-UHFFFAOYSA-N 0 0 301.349 1.743 1 5 DDBFRN O=Cc1cccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)c1 ZINC000095590201 185382227 /nfs/dbraw/zinc/38/22/27/185382227.db2.gz OBUCIDFMWYJREV-LBPRGKRZSA-N 0 0 303.274 1.582 1 5 DDBFRN COC(=O)c1c(N)c(=O)cc2oc3ccc(CO)cc3nc1-2 ZINC000095583640 185381000 /nfs/dbraw/zinc/38/10/00/185381000.db2.gz GDIUIESEBJVCEK-UHFFFAOYSA-N 0 0 300.270 1.154 1 5 DDBFRN O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccc3)c2[nH]c1=O ZINC000027843932 182492627 /nfs/dbraw/zinc/49/26/27/182492627.db2.gz VRZLTEKAUIYVJN-UHFFFAOYSA-N 0 0 312.285 1.737 1 5 DDBFRN Cn1c([N+](=O)[O-])cnc1COc1ccc(S(C)(=O)=O)cc1 ZINC000066258870 184399501 /nfs/dbraw/zinc/39/95/01/184399501.db2.gz YMIAMMYJWRZXIX-UHFFFAOYSA-N 0 0 311.319 1.311 1 5 DDBFRN COC[C@@H](C)Nc1nc(C)c([N+](=O)[O-])c(-n2ccnc2C)n1 ZINC000005891230 181293807 /nfs/dbraw/zinc/29/38/07/181293807.db2.gz NXJVFDFZSNZMNU-MRVPVSSYSA-N 0 0 306.326 1.634 1 5 DDBFRN COC(=O)CCCC(=O)NC[C@H]1CCC[N+]2([O-])CCCC[C@@H]12 ZINC000014616536 717110645 /nfs/dbraw/zinc/11/06/45/717110645.db2.gz FTVHFVJUOLGIFT-RMAOKOMNSA-N 0 0 312.410 1.723 1 5 DDBFRN O=c1[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc2n(C2CC2)c1=O ZINC000026735688 182451297 /nfs/dbraw/zinc/45/12/97/182451297.db2.gz WUYZUWVWHQYECC-UHFFFAOYSA-N 0 0 312.285 1.724 1 5 DDBFRN COc1ccc([N+](=O)[O-])cc1N1C[C@H](CNC(C)=O)OC1=O ZINC000040640921 183113213 /nfs/dbraw/zinc/11/32/13/183113213.db2.gz BLKWKRCSEYMUIL-JTQLQIEISA-N 0 0 309.278 1.065 1 5 DDBFRN C[N+](C)([O-])CCNc1ccc2nnn3c2c1c(=O)c1ccccc13 ZINC000101321770 717144954 /nfs/dbraw/zinc/14/49/54/717144954.db2.gz DRRKWTDLCSUFQB-UHFFFAOYSA-N 0 0 323.356 1.820 1 5 DDBFRN O=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc2cc(Cl)ccc2o1 ZINC000084687723 192456604 /nfs/dbraw/zinc/45/66/04/192456604.db2.gz MPDZGDLIDQRHMZ-UHFFFAOYSA-N 0 0 322.668 1.620 1 5 DDBFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000006120197 181314123 /nfs/dbraw/zinc/31/41/23/181314123.db2.gz MPQYKYFTJHPPKZ-LOWVWBTDSA-N 0 0 307.350 1.697 1 5 DDBFRN CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)C(C)C ZINC000136855063 717150728 /nfs/dbraw/zinc/15/07/28/717150728.db2.gz JOPJYQKWCBEYGN-NOCHINKJSA-N 0 0 313.394 1.369 1 5 DDBFRN O=c1[nH]c2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008381862 181552721 /nfs/dbraw/zinc/55/27/21/181552721.db2.gz QKXVZBMABYGLJY-UHFFFAOYSA-N 0 0 319.298 1.475 1 5 DDBFRN CNc1nc(O)c([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)o1 ZINC000028770390 190655317 /nfs/dbraw/zinc/65/53/17/190655317.db2.gz FAEPPNINLLYTNE-JQWIXIFHSA-N 0 0 302.290 1.029 1 5 DDBFRN COc1c(O)cc2oc3c(OC)c(O)cc(O)c3c(=O)c2c1O 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