smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@H](CF)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000238684023 345108908 /nfs/dbraw/zinc/10/89/08/345108908.db2.gz MISNRFXXAJWXLJ-SSDOTTSWSA-N 0 1 218.615 2.218 10 5 BEBEMN O=[N+]([O-])c1cc(O)cc(Br)c1F ZINC000307466843 352616045 /nfs/dbraw/zinc/61/60/45/352616045.db2.gz OKVJKVNVHKDPDI-UHFFFAOYSA-N 0 1 235.996 2.202 10 5 BEBEMN CC1(C)Cc2ccc([N+](=O)[O-])c(O)c2O1 ZINC000039644845 188297376 /nfs/dbraw/zinc/29/73/76/188297376.db2.gz GZPODPMZTAPGRI-UHFFFAOYSA-N 0 1 209.201 2.014 10 5 BEBEMN O=[N+]([O-])c1cccnc1Nc1ccncc1 ZINC000139088667 361565358 /nfs/dbraw/zinc/56/53/58/361565358.db2.gz BFPMHRQJWATGCS-UHFFFAOYSA-N 0 1 216.200 2.128 10 5 BEBEMN O=c1c2ccc(O)cc2oc2cccc(O)c21 ZINC000015118979 384720878 /nfs/dbraw/zinc/72/08/78/384720878.db2.gz IUSXGFFUHTXSRD-UHFFFAOYSA-N 0 1 228.203 2.357 10 5 biogenic,in-vitro BEBEMN CC(C)OC(=O)c1[nH]nc2cc([N+](=O)[O-])ccc21 ZINC000575432093 387056942 /nfs/dbraw/zinc/05/69/42/387056942.db2.gz DPBKJGKDVBMXDH-UHFFFAOYSA-N 0 1 249.226 2.036 10 5 BEBEMN O=[N+]([O-])c1cc(F)cc(O)c1OC(F)F ZINC000575661952 387159262 /nfs/dbraw/zinc/15/92/62/387159262.db2.gz WVRPTGDIQPFJHA-UHFFFAOYSA-N 0 1 223.106 2.041 10 5 BEBEMN Cc1ccc([N+](=O)[O-])c(O)c1OC(F)F ZINC000575665446 387313902 /nfs/dbraw/zinc/31/39/02/387313902.db2.gz DVMLMABNXBNQGP-UHFFFAOYSA-N 0 1 219.143 2.210 10 5 BEBEMN COc1cc([N+](=O)[O-])c(Br)cc1O ZINC000575691205 387378814 /nfs/dbraw/zinc/37/88/14/387378814.db2.gz JUDSJPQBIPLMLE-UHFFFAOYSA-N 0 1 248.032 2.072 10 5 BEBEMN COc1cc([N+](=O)[O-])cc(O)c1C(F)F ZINC000575669308 387326794 /nfs/dbraw/zinc/32/67/94/387326794.db2.gz RUDQTBNEQDFNDW-UHFFFAOYSA-N 0 1 219.143 2.247 10 5 BEBEMN CCOC[C@@H](C)NCc1csc([N+](=O)[O-])c1 ZINC000044691823 387691316 /nfs/dbraw/zinc/69/13/16/387691316.db2.gz ZJGFOHUVECRJOG-MRVPVSSYSA-N 0 1 244.316 2.171 10 5 BEBEMN Cc1[nH]n(C)c(=O)c1-c1cccc([N+](=O)[O-])c1 ZINC000675053644 537887715 /nfs/dbraw/zinc/88/77/15/537887715.db2.gz JSPNSKNQFJTKCJ-UHFFFAOYSA-N 0 1 233.227 2.009 10 5 BEBEMN CN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037403769 363996850 /nfs/dbraw/zinc/99/68/50/363996850.db2.gz INADXYCCGIFQSH-UHFFFAOYSA-N 0 1 214.652 2.310 10 5 BEBEMN CCc1cc(O)cc(OC(F)F)c1[N+](=O)[O-] ZINC000575658802 387049516 /nfs/dbraw/zinc/04/95/16/387049516.db2.gz DTNOBYGIEBUHJS-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN CCOc1ccc(OC(F)F)c([N+](=O)[O-])c1O ZINC000575659737 387053297 /nfs/dbraw/zinc/05/32/97/387053297.db2.gz XRLGVTVRPKZBLY-UHFFFAOYSA-N 0 1 249.169 2.301 10 5 BEBEMN CC(=O)c1cc([N+](=O)[O-])cc(OC(F)F)c1O ZINC000575663391 387286732 /nfs/dbraw/zinc/28/67/32/387286732.db2.gz YHADEVOZYJDTFX-UHFFFAOYSA-N 0 1 247.153 2.104 10 5 BEBEMN COc1c(O)c(Br)ccc1[N+](=O)[O-] ZINC000575690848 387381561 /nfs/dbraw/zinc/38/15/61/387381561.db2.gz CUIMTNMFYTVZKB-UHFFFAOYSA-N 0 1 248.032 2.072 10 5 BEBEMN CC(=O)c1cc(O)cc([N+](=O)[O-])c1C(F)F ZINC000575668835 387321393 /nfs/dbraw/zinc/32/13/93/387321393.db2.gz OOGRCYGNERIBII-UHFFFAOYSA-N 0 1 231.154 2.441 10 5 BEBEMN Cc1ccc(OC(F)F)c([N+](=O)[O-])c1O ZINC000575668090 387325048 /nfs/dbraw/zinc/32/50/48/387325048.db2.gz QPGSGCJZHWHWOO-UHFFFAOYSA-N 0 1 219.143 2.210 10 5 BEBEMN COc1ccc([N+](=O)[O-])c(Br)c1O ZINC000091297339 388610949 /nfs/dbraw/zinc/61/09/49/388610949.db2.gz BAADLJBNKVHGKS-UHFFFAOYSA-N 0 1 248.032 2.072 10 5 BEBEMN CCC(=O)c1cc(C)cc([N+](=O)[O-])c1O ZINC000002573991 168254620 /nfs/dbraw/zinc/25/46/20/168254620.db2.gz CBYZMXQAOPOQBI-UHFFFAOYSA-N 0 1 209.201 2.202 10 5 BEBEMN CN1CCc2ccc([N+](=O)[O-])c(Cl)c2CC1 ZINC000029060907 173171533 /nfs/dbraw/zinc/17/15/33/173171533.db2.gz ROKNURNBPSXKMO-UHFFFAOYSA-N 0 1 240.690 2.279 10 5 BEBEMN O=C(c1ccc([N+](=O)[O-])cc1)C1CC1(F)F ZINC000584608155 358268671 /nfs/dbraw/zinc/26/86/71/358268671.db2.gz XCMCPTXGEJSCLN-MRVPVSSYSA-N 0 1 227.166 2.433 10 5 BEBEMN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1CC1(F)F ZINC000584608155 358268675 /nfs/dbraw/zinc/26/86/75/358268675.db2.gz XCMCPTXGEJSCLN-MRVPVSSYSA-N 0 1 227.166 2.433 10 5 BEBEMN O=C1[C@H]2CCCC2=NN1c1cccc([N+](=O)[O-])c1 ZINC000104707319 358351829 /nfs/dbraw/zinc/35/18/29/358351829.db2.gz TZERFYFWHDIQJH-JTQLQIEISA-N 0 1 245.238 2.098 10 5 BEBEMN O=c1c2c([nH]n1-c1cccc([N+](=O)[O-])c1)CCC2 ZINC000104707319 358351830 /nfs/dbraw/zinc/35/18/30/358351830.db2.gz TZERFYFWHDIQJH-JTQLQIEISA-N 0 1 245.238 2.098 10 5 BEBEMN N[C@@H](CF)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000238572824 361155446 /nfs/dbraw/zinc/15/54/46/361155446.db2.gz MISNRFXXAJWXLJ-ZETCQYMHSA-N 0 1 218.615 2.218 10 5 BEBEMN CCc1cc(O)c([N+](=O)[O-])cc1OC(F)F ZINC000575660501 384408965 /nfs/dbraw/zinc/40/89/65/384408965.db2.gz QKSBXUFLAQYMPH-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN CCOc1ccc(O)c([N+](=O)[O-])c1OC(F)F ZINC000575657980 387050556 /nfs/dbraw/zinc/05/05/56/387050556.db2.gz NWPVPVXFRRLJRE-UHFFFAOYSA-N 0 1 249.169 2.301 10 5 BEBEMN COc1cc([N+](=O)[O-])cc(C(F)F)c1O ZINC000575668758 387327944 /nfs/dbraw/zinc/32/79/44/387327944.db2.gz NGBWKXQYTONXIQ-UHFFFAOYSA-N 0 1 219.143 2.247 10 5 BEBEMN CCOc1cc(O)c([N+](=O)[O-])cc1CC ZINC000575696347 387397627 /nfs/dbraw/zinc/39/76/27/387397627.db2.gz LYYVZOBRTCVEDL-UHFFFAOYSA-N 0 1 211.217 2.262 10 5 BEBEMN C[C@@H](NCC[N+](=O)[O-])c1ccc(F)c(Cl)c1 ZINC000309398046 633907557 /nfs/dbraw/zinc/90/75/57/633907557.db2.gz GYKNFQPINLLOIX-SSDOTTSWSA-N 0 1 246.669 2.406 10 5 BEBEMN Cc1c(O)ccc([N+](=O)[O-])c1Br ZINC000307023532 351427810 /nfs/dbraw/zinc/42/78/10/351427810.db2.gz VLBHDFKHTCDWLX-UHFFFAOYSA-N 0 1 232.033 2.371 10 5 BEBEMN O=C(c1ccc([N+](=O)[O-])cc1)C1CC1(F)F ZINC000584608165 358268230 /nfs/dbraw/zinc/26/82/30/358268230.db2.gz XCMCPTXGEJSCLN-QMMMGPOBSA-N 0 1 227.166 2.433 10 5 BEBEMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1CC1(F)F ZINC000584608165 358268234 /nfs/dbraw/zinc/26/82/34/358268234.db2.gz XCMCPTXGEJSCLN-QMMMGPOBSA-N 0 1 227.166 2.433 10 5 BEBEMN O=C1[C@@H]2CCCC2=NN1c1cccc([N+](=O)[O-])c1 ZINC000104707313 358351631 /nfs/dbraw/zinc/35/16/31/358351631.db2.gz TZERFYFWHDIQJH-SNVBAGLBSA-N 0 1 245.238 2.098 10 5 BEBEMN O=c1c2c([nH]n1-c1cccc([N+](=O)[O-])c1)CCC2 ZINC000104707313 358351635 /nfs/dbraw/zinc/35/16/35/358351635.db2.gz TZERFYFWHDIQJH-SNVBAGLBSA-N 0 1 245.238 2.098 10 5 BEBEMN CCOc1cc(O)c([N+](=O)[O-])cc1OC(F)F ZINC000575657714 387043741 /nfs/dbraw/zinc/04/37/41/387043741.db2.gz LGKYIPKBOOUDSR-UHFFFAOYSA-N 0 1 249.169 2.301 10 5 BEBEMN CCc1c(OC(F)F)ccc(O)c1[N+](=O)[O-] ZINC000575658571 387047533 /nfs/dbraw/zinc/04/75/33/387047533.db2.gz CDJXVTLBAWTULE-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN CCOc1c(O)c([N+](=O)[O-])ccc1OC(F)F ZINC000575658797 387049480 /nfs/dbraw/zinc/04/94/80/387049480.db2.gz SEXJOZDQYKEQCJ-UHFFFAOYSA-N 0 1 249.169 2.301 10 5 BEBEMN CCc1cc([N+](=O)[O-])c(OC(F)F)cc1O ZINC000575660826 387054660 /nfs/dbraw/zinc/05/46/60/387054660.db2.gz ZVJMSLIZIGLACO-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN O=[N+]([O-])c1cnc2cc[nH]c(Br)c1-2 ZINC000044713152 352384440 /nfs/dbraw/zinc/38/44/40/352384440.db2.gz JMVKTBWXHDMQES-UHFFFAOYSA-N 0 1 242.032 2.234 10 5 BEBEMN Cc1ccc([N+](=O)[O-])c(Br)c1O ZINC000307622022 352692500 /nfs/dbraw/zinc/69/25/00/352692500.db2.gz CGLWXLJOBQNJCQ-UHFFFAOYSA-N 0 1 232.033 2.371 10 5 BEBEMN CCn1ccnc1NCc1cccc([N+](=O)[O-])c1 ZINC000052942784 353136876 /nfs/dbraw/zinc/13/68/76/353136876.db2.gz MUJSBAVMZHQHBB-UHFFFAOYSA-N 0 1 246.270 2.423 10 5 BEBEMN O=C1[C@H]2CCCC2=NN1c1ccc([N+](=O)[O-])cc1 ZINC000104707148 358351297 /nfs/dbraw/zinc/35/12/97/358351297.db2.gz WZWXUVHUNKTQSG-JTQLQIEISA-N 0 1 245.238 2.098 10 5 BEBEMN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)CCC2 ZINC000104707148 358351300 /nfs/dbraw/zinc/35/13/00/358351300.db2.gz WZWXUVHUNKTQSG-JTQLQIEISA-N 0 1 245.238 2.098 10 5 BEBEMN Cc1[nH]n(C)c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000675054803 537975432 /nfs/dbraw/zinc/97/54/32/537975432.db2.gz UEFSDSWLYNKUSK-UHFFFAOYSA-N 0 1 233.227 2.009 10 5 BEBEMN CCOc1cc(O)c(OC(F)F)cc1[N+](=O)[O-] ZINC000575656028 387037490 /nfs/dbraw/zinc/03/74/90/387037490.db2.gz BQORKUVYMSTBBT-UHFFFAOYSA-N 0 1 249.169 2.301 10 5 BEBEMN CCc1c(O)c([N+](=O)[O-])ccc1OC(F)F ZINC000575659488 387048146 /nfs/dbraw/zinc/04/81/46/387048146.db2.gz HGBPOFDSQBLMMY-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN O=[N+]([O-])c1cc(OC(F)F)cc(O)c1F ZINC000575660957 387050753 /nfs/dbraw/zinc/05/07/53/387050753.db2.gz FCPLHHHFSIQYGP-UHFFFAOYSA-N 0 1 223.106 2.041 10 5 BEBEMN CCc1ccc(OC(F)F)c(O)c1[N+](=O)[O-] ZINC000575660118 387052196 /nfs/dbraw/zinc/05/21/96/387052196.db2.gz MQPLWCKQJCFATG-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN CCOc1cc(O)c(CC)cc1[N+](=O)[O-] ZINC000575697497 387391468 /nfs/dbraw/zinc/39/14/68/387391468.db2.gz XFUSIONWEXVNKK-UHFFFAOYSA-N 0 1 211.217 2.262 10 5 BEBEMN CCOC(=O)c1c(O)ccc([N+](=O)[O-])c1Cl ZINC000575700461 387403254 /nfs/dbraw/zinc/40/32/54/387403254.db2.gz LFXANUPJOXQFRY-UHFFFAOYSA-N 0 1 245.618 2.131 10 5 BEBEMN CCOC[C@H](C)NCc1csc([N+](=O)[O-])c1 ZINC000044691825 387691071 /nfs/dbraw/zinc/69/10/71/387691071.db2.gz ZJGFOHUVECRJOG-QMMMGPOBSA-N 0 1 244.316 2.171 10 5 BEBEMN O=[N+]([O-])c1ccc(CNCc2ccoc2)cc1 ZINC000057998239 323942198 /nfs/dbraw/zinc/94/21/98/323942198.db2.gz HHTZEQUBDRGUPV-UHFFFAOYSA-N 0 1 232.239 2.478 10 5 BEBEMN C[C@H](NCC[N+](=O)[O-])c1ccc(F)c(Cl)c1 ZINC000309398048 632023132 /nfs/dbraw/zinc/02/31/32/632023132.db2.gz GYKNFQPINLLOIX-ZETCQYMHSA-N 0 1 246.669 2.406 10 5 BEBEMN Cc1ccc(-c2csc(CN)n2)cc1[N+](=O)[O-] ZINC000019817744 178330569 /nfs/dbraw/zinc/33/05/69/178330569.db2.gz QQKXEFJJFQTSKO-UHFFFAOYSA-N 0 1 249.295 2.485 10 5 BEBEMN Cc1[nH]n(C)c(=O)c1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000675053529 537881778 /nfs/dbraw/zinc/88/17/78/537881778.db2.gz IBSOTKJFNBOFGY-UHFFFAOYSA-N 0 1 247.254 2.318 10 5 BEBEMN O=[N+]([O-])c1cc2c(Cl)n[nH]c2c(F)c1 ZINC000096320980 371469680 /nfs/dbraw/zinc/46/96/80/371469680.db2.gz HMZQMXSFTHVBJF-UHFFFAOYSA-N 0 1 215.571 2.264 10 5 BEBEMN C[C@H](C(=O)C1CC1)c1cc([N+](=O)[O-])ccc1O ZINC000584616366 385642090 /nfs/dbraw/zinc/64/20/90/385642090.db2.gz CBNLNUXHGYVCDY-ZETCQYMHSA-N 0 1 235.239 2.383 10 5 BEBEMN CCOc1cc(O)cc(CC)c1[N+](=O)[O-] ZINC000575697557 387391653 /nfs/dbraw/zinc/39/16/53/387391653.db2.gz YUOBNCJCXFDJCV-UHFFFAOYSA-N 0 1 211.217 2.262 10 5 BEBEMN O=[N+]([O-])c1c[nH]c(C(F)(F)F)cc1=S ZINC000236143083 346197987 /nfs/dbraw/zinc/19/79/87/346197987.db2.gz FBDLKNPZIRUJOR-UHFFFAOYSA-N 0 1 224.163 2.297 10 5 BEBEMN CC(C)(C)OC(=O)c1cccc([N+](=O)[O-])c1O ZINC000115435525 370663145 /nfs/dbraw/zinc/66/31/45/370663145.db2.gz JKYDHFYJXXKXQD-UHFFFAOYSA-N 0 1 239.227 2.256 10 5 BEBEMN O=[N+]([O-])[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C1CC1 ZINC000141048806 372859334 /nfs/dbraw/zinc/85/93/34/372859334.db2.gz ABGCDFKIFZVRBE-KGLIPLIRSA-N 0 1 246.310 2.174 10 5 BEBEMN CCc1ccc(OC(F)F)c([N+](=O)[O-])c1O ZINC000575659353 387045785 /nfs/dbraw/zinc/04/57/85/387045785.db2.gz GBGDIXWHPGGJJG-UHFFFAOYSA-N 0 1 233.170 2.464 10 5 BEBEMN CCOc1c(OC(F)F)ccc(O)c1[N+](=O)[O-] ZINC000575658912 387047948 /nfs/dbraw/zinc/04/79/48/387047948.db2.gz TZEJRXKCFPXLBB-UHFFFAOYSA-N 0 1 249.169 2.301 10 5 BEBEMN O=[N+]([O-])c1cc(O)cc(F)c1OC(F)F ZINC000575660998 387052276 /nfs/dbraw/zinc/05/22/76/387052276.db2.gz GBGRGDLKWRAIRZ-UHFFFAOYSA-N 0 1 223.106 2.041 10 5 BEBEMN CCC(=O)c1ccc2[nH]ncc2c1[N+](=O)[O-] ZINC000089196895 168257689 /nfs/dbraw/zinc/25/76/89/168257689.db2.gz JMEABYMZIQOZHK-UHFFFAOYSA-N 0 1 219.200 2.064 10 5 BEBEMN N[C@@H](CF)c1cc([N+](=O)[O-])ccc1Cl ZINC000238573244 345080590 /nfs/dbraw/zinc/08/05/90/345080590.db2.gz ZECDSWBNAJJIKE-QMMMGPOBSA-N 0 1 218.615 2.218 10 5 BEBEMN Cc1nc[nH]c1-c1ccccc1[N+](=O)[O-] ZINC000222022963 349988403 /nfs/dbraw/zinc/98/84/03/349988403.db2.gz LXOHLMIACNXZKO-UHFFFAOYSA-N 0 1 203.201 2.293 10 5 BEBEMN O=[N+]([O-])c1ccc(Cc2nc(C3CC3)n[nH]2)cc1 ZINC000072236666 384840505 /nfs/dbraw/zinc/84/05/05/384840505.db2.gz VRRJFRPHWPWXGC-UHFFFAOYSA-N 0 1 244.254 2.181 10 5 BEBEMN O=[N+]([O-])c1ccc(Cc2n[nH]c(C3CC3)n2)cc1 ZINC000072236666 384840509 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