smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000005125478 170068272 /nfs/dbraw/zinc/06/82/72/170068272.db2.gz GHVWZONDWWXLCN-MHWRWJLKSA-N 0 2 270.288 3.613 50 30 CHEALN CC1(C)CC(=O)C(c2nc3ccccc3s2)C(=O)C1 ZINC000005177989 170073879 /nfs/dbraw/zinc/07/38/79/170073879.db2.gz PRRYHLSPFVHAHM-UHFFFAOYSA-N 0 2 273.357 3.955 50 30 CHEALN COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1 ZINC000004252514 567856394 /nfs/dbraw/zinc/85/63/94/567856394.db2.gz WGKASIDCKLLXKI-XBXARRHUSA-N 0 2 288.730 3.950 50 30 CHEALN CC1(C)CC2=C(C(=O)C1)C(c1ccccc1)c1nc(N)oc12 ZINC000004855748 1120882138 /nfs/dbraw/zinc/88/21/38/1120882138.db2.gz QANGKBRYOCOTOU-ZDUSSCGKSA-N 0 2 294.354 3.545 50 30 CHEALN CCc1c(C)c(C#N)c2nc3ccccc3n2c1S ZINC000005823266 170144108 /nfs/dbraw/zinc/14/41/08/170144108.db2.gz NPRRJFACKVHMDG-UHFFFAOYSA-N 0 2 267.357 3.519 50 30 CHEALN O=C(/C=C\c1ccco1)c1cc(Br)ccc1O ZINC000097447351 567861177 /nfs/dbraw/zinc/86/11/77/567861177.db2.gz FHDMEGWONAAPEK-XQRVVYSFSA-N 0 2 293.116 3.644 50 30 CHEALN O=C1c2ccccc2S/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000036031843 570233353 /nfs/dbraw/zinc/23/33/53/570233353.db2.gz SNIXENINYQUBHV-RIYZIHGNSA-N 0 2 299.307 3.630 50 30 CHEALN Oc1c(C=Nc2ccccn2)sc2ccccc12 ZINC000018165250 567940015 /nfs/dbraw/zinc/94/00/15/567940015.db2.gz QAMFHXKQMYJFCD-CXUHLZMHSA-N 0 2 254.314 3.753 50 30 CHEALN O=C1c2ccccc2SC1C=Nc1ccccn1 ZINC000018165250 567940016 /nfs/dbraw/zinc/94/00/16/567940016.db2.gz QAMFHXKQMYJFCD-CXUHLZMHSA-N 0 2 254.314 3.753 50 30 CHEALN Cc1cc(C)cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000012403639 567862899 /nfs/dbraw/zinc/86/28/99/567862899.db2.gz ONGGLRPGYSKLST-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN O=C(/C=C/c1ccccc1)c1ccc(O)c(Cl)c1 ZINC000044602952 1120136032 /nfs/dbraw/zinc/13/60/32/1120136032.db2.gz VBJPFIJLQXICEF-SOFGYWHQSA-N 0 2 258.704 3.942 50 30 CHEALN CC[C@](C#N)(C(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1 ZINC000044125003 175143675 /nfs/dbraw/zinc/14/36/75/175143675.db2.gz KAZDJNYCKOQIBU-RHSMWYFYSA-N 0 2 284.359 3.555 50 30 CHEALN CCOC(=O)N1c2ccc(C(C)C)cc2C=CC1C#N ZINC000000103296 567818294 /nfs/dbraw/zinc/81/82/94/567818294.db2.gz JHUWNPRMFJDWLF-AWEZNQCLSA-N 0 2 270.332 3.692 50 30 CHEALN CCOC(=O)N1c2ccc(C(C)C)cc2C=C[C@H]1C#N ZINC000000103296 567818295 /nfs/dbraw/zinc/81/82/95/567818295.db2.gz JHUWNPRMFJDWLF-AWEZNQCLSA-N 0 2 270.332 3.692 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(C=Nc2cnc3ccccc3c2)c1 ZINC000254817545 567859585 /nfs/dbraw/zinc/85/95/85/567859585.db2.gz XSFUOEAMKWMCGM-UHFFFAOYSA-N 0 2 293.282 3.599 50 30 CHEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccn1 ZINC000100033108 185702263 /nfs/dbraw/zinc/70/22/63/185702263.db2.gz AHSQFVPMFKTIHM-FRKPEAEDSA-N 0 2 267.115 3.845 50 30 CHEALN O=C(/C=C/c1ccccc1O)c1cc(Cl)ccc1O ZINC000039023373 174161905 /nfs/dbraw/zinc/16/19/05/174161905.db2.gz OZKSXJSJFXQLSC-FNORWQNLSA-N 0 2 274.703 3.647 50 30 CHEALN CCCCC(=N/O)/C(=N\O)c1ccc2c(c1)CCCC2 ZINC000005417510 170096951 /nfs/dbraw/zinc/09/69/51/170096951.db2.gz MECIXUUEYMGIFD-IQRFGFHNSA-N 0 2 274.364 3.764 50 30 CHEALN N#CC(C(=O)c1ccco1)c1nc2cc(F)ccc2s1 ZINC000095389708 567127978 /nfs/dbraw/zinc/12/79/78/567127978.db2.gz SDOQPHCDCYBFHV-SECBINFHSA-N 0 2 286.287 3.518 50 30 CHEALN Cc1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000000100618 567818241 /nfs/dbraw/zinc/81/82/41/567818241.db2.gz SSADERBYVNYBEK-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN CC1(C)CC2=C(C(=O)C1)C(c1ccccc1)c1nc(N)oc12 ZINC000004855751 1120881439 /nfs/dbraw/zinc/88/14/39/1120881439.db2.gz QANGKBRYOCOTOU-CYBMUJFWSA-N 0 2 294.354 3.545 50 30 CHEALN Cc1cccc(N=Cc2cc([N+](=O)[O-])ccc2O)c1C ZINC000254696740 1129705232 /nfs/dbraw/zinc/70/52/32/1129705232.db2.gz ATJIOBDMUBXYPE-UHFFFAOYSA-N 0 2 270.288 3.668 50 30 CHEALN C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC[C@@H](C)C1 ZINC000238937470 131079303 /nfs/dbraw/zinc/07/93/03/131079303.db2.gz VSKACNLYNLLUHR-MRVPVSSYSA-N 0 2 292.429 3.844 50 30 CHEALN N#C[C@@H](C(=O)c1cccs1)c1nc2ccccc2s1 ZINC000005777619 170139726 /nfs/dbraw/zinc/13/97/26/170139726.db2.gz IJMRNDDBLQYSHL-VIFPVBQESA-N 0 2 284.365 3.848 50 30 CHEALN N#CC(C(=O)c1cccs1)c1nc2ccccc2s1 ZINC000005777619 170139727 /nfs/dbraw/zinc/13/97/27/170139727.db2.gz IJMRNDDBLQYSHL-VIFPVBQESA-N 0 2 284.365 3.848 50 30 CHEALN O=CC1=C(O)c2ccccc2[C@@H](c2ccccc2)C1 ZINC000003080699 566914891 /nfs/dbraw/zinc/91/48/91/566914891.db2.gz UJAPMEFSGGQZCZ-DVFVSVACSA-N 0 2 250.297 3.847 50 30 CHEALN Cc1cc(C)cc(C(O)=C(C#N)C(=O)NC2CCCCC2)c1 ZINC000058270005 567895949 /nfs/dbraw/zinc/89/59/49/567895949.db2.gz DJKNVZDTUJFDCL-MRXNPFEDSA-N 0 2 298.386 3.915 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/N=C/c2ccccc2Cl)c1 ZINC000005583504 170116380 /nfs/dbraw/zinc/11/63/80/170116380.db2.gz USDADXMYPAJUBF-OVCLIPMQSA-N 0 2 276.679 3.704 50 30 CHEALN O/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000000129465 567819247 /nfs/dbraw/zinc/81/92/47/567819247.db2.gz SHNIRXYDMJCBIS-AYSLTRBKSA-N 0 2 257.133 3.532 50 30 CHEALN Cc1ccc(OC(=S)Nc2ccc(O)cc2)cc1 ZINC000004165261 567855842 /nfs/dbraw/zinc/85/58/42/567855842.db2.gz ZBYMHXWLEQDVPH-UHFFFAOYSA-N 0 2 259.330 3.697 50 30 CHEALN CC[C@](C#N)(C(=O)OC(C)(C)C)[C@@H](C#N)c1ccccc1 ZINC000044124995 175143762 /nfs/dbraw/zinc/14/37/62/175143762.db2.gz KAZDJNYCKOQIBU-WMLDXEAASA-N 0 2 284.359 3.555 50 30 CHEALN C=C(C)Cn1c(=O)c2c([nH]c1=S)sc1c2CCCC1 ZINC000000536238 566899327 /nfs/dbraw/zinc/89/93/27/566899327.db2.gz KFVNTQPYJUJGSZ-UHFFFAOYSA-N 0 2 292.429 3.575 50 30 CHEALN O=[N+]([O-])c1cccc(/C=N/c2ccccc2Cl)c1O ZINC000027474004 567074871 /nfs/dbraw/zinc/07/48/71/567074871.db2.gz RRQFPWBEJXXBEI-OVCLIPMQSA-N 0 2 276.679 3.704 50 30 CHEALN Fc1ccc(CN=C(S)N=Nc2ccccc2)cc1 ZINC000005483169 170103849 /nfs/dbraw/zinc/10/38/49/170103849.db2.gz BZQLHJWPPHJCHG-MHWRWJLKSA-N 0 2 273.336 3.558 50 30 CHEALN CC[C@@](C#N)(C(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1 ZINC000044125007 175143638 /nfs/dbraw/zinc/14/36/38/175143638.db2.gz KAZDJNYCKOQIBU-PBHICJAKSA-N 0 2 284.359 3.555 50 30 CHEALN N#C[C@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2o1 ZINC000054734714 526507811 /nfs/dbraw/zinc/50/78/11/526507811.db2.gz MQDQMJXTQXHJSX-SNVBAGLBSA-N 0 2 298.248 3.596 50 30 CHEALN Cc1ccc(C)c(N=Cc2cc(C)cc([N+](=O)[O-])c2O)c1 ZINC000252621090 567068002 /nfs/dbraw/zinc/06/80/02/567068002.db2.gz MSPDBHNIIXHEFV-UHFFFAOYSA-N 0 2 284.315 3.976 50 30 CHEALN C=CCn1c(=O)c2c3c(sc2[nH]c1=S)CCCCC3 ZINC000003220809 567952773 /nfs/dbraw/zinc/95/27/73/567952773.db2.gz LITBSYKWVZHNDT-UHFFFAOYSA-N 0 2 292.429 3.575 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N/CCC2=CCCCC2)c1 ZINC000096316624 256889083 /nfs/dbraw/zinc/88/90/83/256889083.db2.gz UKVHUODJGAVVAA-LFIBNONCSA-N 0 2 274.320 3.610 50 30 CHEALN N#C[C@H](C(=O)c1cccs1)c1nc2ccccc2s1 ZINC000005777623 170139603 /nfs/dbraw/zinc/13/96/03/170139603.db2.gz IJMRNDDBLQYSHL-SECBINFHSA-N 0 2 284.365 3.848 50 30 CHEALN N#CC(C(=O)c1cccs1)c1nc2ccccc2s1 ZINC000005777623 170139604 /nfs/dbraw/zinc/13/96/04/170139604.db2.gz IJMRNDDBLQYSHL-SECBINFHSA-N 0 2 284.365 3.848 50 30 CHEALN Cc1cccc(C)c1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000002065324 567844525 /nfs/dbraw/zinc/84/45/25/567844525.db2.gz WCCXIUFTQLFKKU-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccccc1Cl ZINC000015987557 567871847 /nfs/dbraw/zinc/87/18/47/567871847.db2.gz YBOPKSXAQGYWPU-OVCLIPMQSA-N 0 2 292.678 3.849 50 30 CHEALN O=C(C1CCCC(=Cc2cccc(O)c2)C1=O)C(F)(F)F ZINC000101525190 567941178 /nfs/dbraw/zinc/94/11/78/567941178.db2.gz HHAHQKPPDRWHNC-ZZZNDOSKSA-N 0 2 298.260 3.903 50 30 CHEALN C=CCn1c(=O)c2c(-c3ccco3)csc2[nH]c1=S ZINC000003269661 567947146 /nfs/dbraw/zinc/94/71/46/567947146.db2.gz PCHZXOFZULITOI-UHFFFAOYSA-N 0 2 290.369 3.567 50 30 CHEALN Cc1ccc(C)c(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000252462494 570270319 /nfs/dbraw/zinc/27/03/19/570270319.db2.gz SSADERBYVNYBEK-UHFFFAOYSA-N 0 2 270.288 3.668 50 30 CHEALN O=C1c2ccccc2S/C1=C\c1cccc([N+](=O)[O-])c1O ZINC000013765723 326841782 /nfs/dbraw/zinc/84/17/82/326841782.db2.gz RWEYFEARYCGCLM-JYRVWZFOSA-N 0 2 299.307 3.630 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(C=Nc2cccc3cccnc32)c1 ZINC000254342182 566923273 /nfs/dbraw/zinc/92/32/73/566923273.db2.gz HTTIIADQECIAKC-UHFFFAOYSA-N 0 2 293.282 3.599 50 30 CHEALN O=[N+]([O-])c1ccc(/N=C/c2ccccc2Cl)c(O)c1 ZINC000100456082 570258885 /nfs/dbraw/zinc/25/88/85/570258885.db2.gz XNGYLXVELCXOFG-OVCLIPMQSA-N 0 2 276.679 3.704 50 30 CHEALN O=CC1=C(O)c2ccccc2[C@H](c2ccccc2)C1 ZINC000003080700 1118110751 /nfs/dbraw/zinc/11/07/51/1118110751.db2.gz UJAPMEFSGGQZCZ-KVNDZABWSA-N 0 2 250.297 3.847 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Cl)c2)c1 ZINC000005286757 170083434 /nfs/dbraw/zinc/08/34/34/170083434.db2.gz RIZSGWHYILYJNE-OVCLIPMQSA-N 0 2 276.679 3.704 50 30 CHEALN Cc1cccc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)c1 ZINC000101609505 567941195 /nfs/dbraw/zinc/94/11/95/567941195.db2.gz OGHCMNMAFZYZJS-UHFFFAOYSA-N 0 2 297.402 3.699 50 30 CHEALN N#C[C@@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2o1 ZINC000054734712 526492268 /nfs/dbraw/zinc/49/22/68/526492268.db2.gz MQDQMJXTQXHJSX-JTQLQIEISA-N 0 2 298.248 3.596 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N\CCC2=CCCCC2)c1 ZINC000019860561 567121933 /nfs/dbraw/zinc/12/19/33/567121933.db2.gz UKVHUODJGAVVAA-WJDWOHSUSA-N 0 2 274.320 3.610 50 30 CHEALN Cc1ccc(C(O)=C(C#N)C(=O)NC2CCCCC2)cc1C ZINC000058198754 567895418 /nfs/dbraw/zinc/89/54/18/567895418.db2.gz ACEZIHLILGACBG-MRXNPFEDSA-N 0 2 298.386 3.915 50 30 CHEALN Cc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1 ZINC000013123202 567929394 /nfs/dbraw/zinc/92/93/94/567929394.db2.gz LWZLDXSMRRHHGP-RMKNXTFCSA-N 0 2 298.338 3.673 50 30 biogenic CHEALN Cc1cccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)c1 ZINC000000219068 570263656 /nfs/dbraw/zinc/26/36/56/570263656.db2.gz LYIPPMYZRCRJJZ-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1O ZINC000004865535 170032986 /nfs/dbraw/zinc/03/29/86/170032986.db2.gz RNKUTENPRDOAMH-SOFGYWHQSA-N 0 2 288.730 3.950 50 30 CHEALN O=C(C1CCCC(=Cc2cccc(O)c2)C1=O)C(F)(F)F ZINC000000479730 570277788 /nfs/dbraw/zinc/27/77/88/570277788.db2.gz HHAHQKPPDRWHNC-ZHMDIZEESA-N 0 2 298.260 3.903 50 30 CHEALN Cc1ccc(N=Cc2cc(C)cc([N+](=O)[O-])c2O)c(C)c1 ZINC000252588943 570375744 /nfs/dbraw/zinc/37/57/44/570375744.db2.gz AGCWPBASAGTEQA-UHFFFAOYSA-N 0 2 284.315 3.976 50 30 CHEALN O=[N+]([O-])c1cccc(/C=N/c2cccc3ncccc23)c1O ZINC000004737765 170008329 /nfs/dbraw/zinc/00/83/29/170008329.db2.gz VSPDMZDAKBQDHH-VCHYOVAHSA-N 0 2 293.282 3.599 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2Cl)c1 ZINC000000061089 567817397 /nfs/dbraw/zinc/81/73/97/567817397.db2.gz YZCQQNICPSCESH-OVCLIPMQSA-N 0 2 276.679 3.704 50 30 CHEALN Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000000100627 567818172 /nfs/dbraw/zinc/81/81/72/567818172.db2.gz SPZHPDCPKBHYIR-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ncccc23)c1 ZINC000000244245 567823020 /nfs/dbraw/zinc/82/30/20/567823020.db2.gz ZTJJRSBYMLJRGS-VCHYOVAHSA-N 0 2 293.282 3.599 50 30 CHEALN COc1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)cc1 ZINC000004532314 570334502 /nfs/dbraw/zinc/33/45/02/570334502.db2.gz WGKASIDCKLLXKI-YWEYNIOJSA-N 0 2 288.730 3.950 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)cc2)c1 ZINC000000061237 567817437 /nfs/dbraw/zinc/81/74/37/567817437.db2.gz SJWJEXXYMFEKIG-OVCLIPMQSA-N 0 2 276.679 3.704 50 30 CHEALN CCOC(=O)N1c2ccc(C(C)C)cc2C=CC1C#N ZINC000000103299 567818264 /nfs/dbraw/zinc/81/82/64/567818264.db2.gz JHUWNPRMFJDWLF-CQSZACIVSA-N 0 2 270.332 3.692 50 30 CHEALN CCOC(=O)N1c2ccc(C(C)C)cc2C=C[C@@H]1C#N ZINC000000103299 567818265 /nfs/dbraw/zinc/81/82/65/567818265.db2.gz JHUWNPRMFJDWLF-CQSZACIVSA-N 0 2 270.332 3.692 50 30 CHEALN Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000252628422 567930332 /nfs/dbraw/zinc/93/03/32/567930332.db2.gz SPZHPDCPKBHYIR-UHFFFAOYSA-N 0 2 270.288 3.668 50 30 CHEALN O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1O ZINC000004871697 170034842 /nfs/dbraw/zinc/03/48/42/170034842.db2.gz GVKYSLWFMZCXBQ-SOFGYWHQSA-N 0 2 258.704 3.942 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccccc2Cl)c1 ZINC000252641077 567930243 /nfs/dbraw/zinc/93/02/43/567930243.db2.gz YZCQQNICPSCESH-UHFFFAOYSA-N 0 2 276.679 3.704 50 30 CHEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1 ZINC000095919520 185031816 /nfs/dbraw/zinc/03/18/16/185031816.db2.gz RRAFJUHCKWCFLN-LHHJGKSTSA-N 0 2 273.144 3.906 50 30 CHEALN CC[C@@](C#N)(C(=O)OC(C)(C)C)[C@@H](C#N)c1ccccc1 ZINC000044124999 175143855 /nfs/dbraw/zinc/14/38/55/175143855.db2.gz KAZDJNYCKOQIBU-YOEHRIQHSA-N 0 2 284.359 3.555 50 30 CHEALN Cc1cccc(C)c1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000252633312 1128759810 /nfs/dbraw/zinc/75/98/10/1128759810.db2.gz WCCXIUFTQLFKKU-UHFFFAOYSA-N 0 2 270.288 3.668 50 30 CHEALN Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)no1 ZINC000000098637 567818325 /nfs/dbraw/zinc/81/83/25/567818325.db2.gz XCUJGLTVYMOHQD-LHHJGKSTSA-N 0 2 271.103 3.746 50 30 CHEALN Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1C ZINC000000121110 567818705 /nfs/dbraw/zinc/81/87/05/567818705.db2.gz DPODLIJMMLESBA-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN O=C1c2ccccc2S/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000013614705 567866899 /nfs/dbraw/zinc/86/68/99/567866899.db2.gz PENIBPKELSMGQC-RIYZIHGNSA-N 0 2 299.307 3.630 50 30 CHEALN O=C1c2ccccc2C(O)=C1c1ccc2ccccc2n1 ZINC000003848530 570400518 /nfs/dbraw/zinc/40/05/18/570400518.db2.gz YHBPQYQLMJZJPI-UHFFFAOYSA-N 0 2 273.291 3.857 50 30 CHEALN Clc1cccc(C=[NH+][N-]c2nc3ccccc3o2)c1 ZINC000254611108 1129702674 /nfs/dbraw/zinc/70/26/74/1129702674.db2.gz QWNWXUSSUITHDG-UHFFFAOYSA-N 0 2 271.707 3.927 50 30 CHEALN C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC[C@H](C)C1 ZINC000238937471 131079419 /nfs/dbraw/zinc/07/94/19/131079419.db2.gz VSKACNLYNLLUHR-QMMMGPOBSA-N 0 2 292.429 3.844 50 30 CHEALN CCc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000005288600 170083345 /nfs/dbraw/zinc/08/33/45/170083345.db2.gz NSRFHBYMSZZJFQ-MHWRWJLKSA-N 0 2 270.288 3.613 50 30 CHEALN O=C1c2ccccc2S/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000036075321 566994991 /nfs/dbraw/zinc/99/49/91/566994991.db2.gz PENIBPKELSMGQC-ZSOIEALJSA-N 0 2 299.307 3.630 50 30 CHEALN N#CC(C(=O)c1ccco1)c1nc2cc(F)ccc2s1 ZINC000095389709 567129287 /nfs/dbraw/zinc/12/92/87/567129287.db2.gz SDOQPHCDCYBFHV-VIFPVBQESA-N 0 2 286.287 3.518 50 30 CHEALN O=C(/C=C/c1ccco1)c1cc(Br)ccc1O ZINC000004349934 567857017 /nfs/dbraw/zinc/85/70/17/567857017.db2.gz FHDMEGWONAAPEK-GQCTYLIASA-N 0 2 293.116 3.644 50 30 CHEALN Cc1ccc(C(O)=C(C#N)C(=O)NC2CCCCC2)c(C)c1 ZINC000058371083 567895743 /nfs/dbraw/zinc/89/57/43/567895743.db2.gz FDHWXIRIFWLDHW-MRXNPFEDSA-N 0 2 298.386 3.915 50 30 CHEALN C=CCn1c(=O)c2cc(Cl)cc(Cl)c2[nH]c1=S ZINC000005725895 170133625 /nfs/dbraw/zinc/13/36/25/170133625.db2.gz BGQKBXAPJYTARF-UHFFFAOYSA-N 0 2 287.171 3.552 50 30 CHEALN CCCc1cc(S)n2c3ccccc3nc2c1C#N ZINC000006349985 170194565 /nfs/dbraw/zinc/19/45/65/170194565.db2.gz CRYFLUGDTOFKIM-UHFFFAOYSA-N 0 2 267.357 3.600 50 30 CHEALN CCc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1 ZINC000006493554 170206490 /nfs/dbraw/zinc/20/64/90/170206490.db2.gz ZADCQPBBKFTLNE-UHFFFAOYSA-N 0 2 278.307 3.597 50 30 CHEALN N#Cc1c(=O)oc2cc(O)ccc2c1-c1ccccc1Cl ZINC000096336788 567141739 /nfs/dbraw/zinc/14/17/39/567141739.db2.gz FXDKUBHXDHFWOP-UHFFFAOYSA-N 0 2 297.697 3.691 50 30 CHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3ncccc3c2)c1 ZINC000000244238 567823038 /nfs/dbraw/zinc/82/30/38/567823038.db2.gz FUONIBGOHUAYPQ-VCHYOVAHSA-N 0 2 293.282 3.599 50 30 CHEALN O=C(C=C(O)c1ccccc1)C(O)=CC(=O)c1ccccc1 ZINC000100297010 567912624 /nfs/dbraw/zinc/91/26/24/567912624.db2.gz YORIHZSVRUBUIT-WHYMJUELSA-N 0 2 294.306 3.636 50 30 CHEALN Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1C ZINC000004705047 170002402 /nfs/dbraw/zinc/00/24/02/170002402.db2.gz DFJMSODYXMBPGH-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1C ZINC000005508729 170105467 /nfs/dbraw/zinc/10/54/67/170105467.db2.gz ATJIOBDMUBXYPE-CXUHLZMHSA-N 0 2 270.288 3.668 50 30 CHEALN CSc1ccc(C=Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000252462190 567050972 /nfs/dbraw/zinc/05/09/72/567050972.db2.gz QMRCPJWGPKSHGQ-UHFFFAOYSA-N 0 2 288.328 3.773 50 30 CHEALN C/C(=N\O)C(=O)c1ccc(-c2ccccc2F)cc1 ZINC000013469131 567866209 /nfs/dbraw/zinc/86/62/09/567866209.db2.gz FXIKETPEBNKDGH-LICLKQGHSA-N 0 2 257.264 3.526 50 30 CHEALN Cc1cccc(N=Cc2cc(C)cc([N+](=O)[O-])c2O)c1 ZINC000252620153 567930208 /nfs/dbraw/zinc/93/02/08/567930208.db2.gz LYIPPMYZRCRJJZ-UHFFFAOYSA-N 0 2 270.288 3.668 50 30 CHEALN Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1C ZINC000252460334 1119529210 /nfs/dbraw/zinc/52/92/10/1119529210.db2.gz DPODLIJMMLESBA-UHFFFAOYSA-N 0 2 270.288 3.668 50 30 CHEALN CCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000005287368 170083242 /nfs/dbraw/zinc/08/32/42/170083242.db2.gz VRSCRTFMCNUMPA-MHWRWJLKSA-N 0 2 270.288 3.613 50 30 CHEALN COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1Cl ZINC000071404776 176155178 /nfs/dbraw/zinc/15/51/78/176155178.db2.gz ZUQIWTATDRSBNN-BQYQJAHWSA-N 0 2 288.730 3.950 50 30 CHEALN O=C(C1CCCC(=Cc2cccc(O)c2)C1=O)C(F)(F)F ZINC000101525186 567941180 /nfs/dbraw/zinc/94/11/80/567941180.db2.gz HHAHQKPPDRWHNC-QRVYLYQGSA-N 0 2 298.260 3.903 50 30 CHEALN CSc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000019860498 567879184 /nfs/dbraw/zinc/87/91/84/567879184.db2.gz QMRCPJWGPKSHGQ-OQLLNIDSSA-N 0 2 288.328 3.773 50 30 CHEALN