smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH3+])c1cc([N+](=O)[O-])ccc1Br ZINC000083592927 1166112852 /nfs/dbraw/zinc/11/28/52/1166112852.db2.gz HYAKSFDQZOAWGL-YFKPBYRVSA-N 1 0 245.076 2.377 50 5 BEBARO COC(=O)CCC[N+](C)(C)Cc1ccccc1 ZINC000005535238 342765621 /nfs/dbraw/zinc/76/56/21/342765621.db2.gz KIOHYLICZDULIR-UHFFFAOYSA-N 1 0 236.335 2.216 50 5 BEBARO O=[N+]([O-])c1ccc([C@H]2CCC[NH2+]C2)cc1 ZINC000063772272 187273446 /nfs/dbraw/zinc/27/34/46/187273446.db2.gz IFEPNLVXIOKMEY-JTQLQIEISA-N 1 0 206.245 2.062 50 5 BEBARO CC(C)(C)[NH2+]C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000000348245 344709402 /nfs/dbraw/zinc/70/94/02/344709402.db2.gz XNLZARSNKDQBKL-LLVKDONJSA-N 1 0 238.287 2.016 50 5 BEBARO O=[N+]([O-])c1ccccc1OCC[NH+]1CCCC1 ZINC000004989984 344883066 /nfs/dbraw/zinc/88/30/66/344883066.db2.gz NUXRMDMMIIYPHL-UHFFFAOYSA-N 1 0 236.271 2.069 50 5 BEBARO [NH2+]=C(c1cccc([N+](=O)[O-])c1)N1CCCCC1 ZINC000004013973 181206750 /nfs/dbraw/zinc/20/67/50/181206750.db2.gz GMZPDTFOQPSUNC-UHFFFAOYSA-N 1 0 233.271 2.406 50 5 BEBARO CCCCCCSC[C@@H](O)C[N+](C)(C)C ZINC000004831664 356363378 /nfs/dbraw/zinc/36/33/78/356363378.db2.gz UKIDXVLRLLHZIO-LBPRGKRZSA-N 1 0 234.429 2.367 50 5 BEBARO O=[N+]([O-])c1cccc(COC[n+]2ccccc2)c1 ZINC000002167085 363496955 /nfs/dbraw/zinc/49/69/55/363496955.db2.gz HWPOESZMKIQLRF-UHFFFAOYSA-N 1 0 245.258 2.057 50 5 BEBARO CCCC[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000216703355 384290333 /nfs/dbraw/zinc/29/03/33/384290333.db2.gz QKOWUHLRFYQLLJ-UHFFFAOYSA-N 1 0 237.303 2.396 50 5 BEBARO CC(C)[NH2+]CCc1ccc([N+](=O)[O-])cc1 ZINC000001666809 167109492 /nfs/dbraw/zinc/10/94/92/167109492.db2.gz SJHATZJNMYCGEU-UHFFFAOYSA-N 1 0 208.261 2.135 50 5 BEBARO O=[N+]([O-])c1ccc2c(c1)[nH]cc2C1=CC[NH2+]CC1 ZINC000037222492 361756572 /nfs/dbraw/zinc/75/65/72/361756572.db2.gz DEPLBTARCUXNHG-UHFFFAOYSA-N 1 0 243.266 2.453 50 5 BEBARO C[N@@+]12CCCC[C@H]1[C@@H](CCCO)CCC2 ZINC000245296609 187233814 /nfs/dbraw/zinc/23/38/14/187233814.db2.gz MBZRGAYZZWRWKM-RDBSUJKOSA-N 1 0 212.357 2.168 50 5 biogenic BEBARO O=[N+]([O-])c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000004989597 344882864 /nfs/dbraw/zinc/88/28/64/344882864.db2.gz RZIYRKYHMDDHCK-UHFFFAOYSA-N 1 0 236.271 2.069 50 5 BEBARO CCc1nccn1-c1ccc([N+](=O)[O-])cc1 ZINC000072334129 191004244 /nfs/dbraw/zinc/00/42/44/191004244.db2.gz JQUFPCSSGFKPKG-UHFFFAOYSA-N 1 0 217.228 2.343 50 5 BEBARO [NH3+]CCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000004599302 181383343 /nfs/dbraw/zinc/38/33/43/181383343.db2.gz SMLZMZSLFAGBLG-UHFFFAOYSA-N 1 0 229.667 2.009 50 5 BEBARO OC[C@@H]1C[C@H]2CCCC[N@+]2(Cc2ccccc2)O1 ZINC000252428165 183131236 /nfs/dbraw/zinc/13/12/36/183131236.db2.gz RTNPHJYOQAZHEN-OWCLPIDISA-N 1 0 248.346 2.252 50 5 BEBARO C[C@@H]([NH3+])CNc1ccc([N+](=O)[O-])cc1Cl ZINC000004155758 384041677 /nfs/dbraw/zinc/04/16/77/384041677.db2.gz DZOFIAHFEDPVKP-ZCFIWIBFSA-N 1 0 229.667 2.007 50 5 BEBARO CCCC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000005973588 386779363 /nfs/dbraw/zinc/77/93/63/386779363.db2.gz LFIUBWLELXVDML-UHFFFAOYSA-N 1 0 208.261 2.485 50 5 BEBARO CC(C)(C)[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000000185240 166635127 /nfs/dbraw/zinc/63/51/27/166635127.db2.gz DZSPAYFRZMHQOQ-UHFFFAOYSA-N 1 0 208.261 2.483 50 5 BEBARO CC(C)C[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000006883644 167009356 /nfs/dbraw/zinc/00/93/56/167009356.db2.gz YLFSWKKHXQYNMI-UHFFFAOYSA-N 1 0 208.261 2.340 50 5 BEBARO COc1cccc2c1nc1ccccc1[n+]2C ZINC000006068493 175306730 /nfs/dbraw/zinc/30/67/30/175306730.db2.gz NIKBRKQHDZFDIQ-UHFFFAOYSA-N 1 0 225.271 2.221 50 5 in-vitro BEBARO C[NH+](C)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000038222225 536114634 /nfs/dbraw/zinc/11/46/34/536114634.db2.gz OCTNQAZYWLBDEB-UHFFFAOYSA-N 1 0 249.314 2.125 50 5 BEBARO CC[NH+](CC)CCNc1ccc([N+](=O)[O-])cc1 ZINC000004522358 342879101 /nfs/dbraw/zinc/87/91/01/342879101.db2.gz NTSZVWZCBXPHKQ-UHFFFAOYSA-N 1 0 237.303 2.349 50 5 BEBARO C[N@@+]12CCCC[C@@H]1[C@@H](CCCO)CCC2 ZINC000245296607 398329741 /nfs/dbraw/zinc/32/97/41/398329741.db2.gz MBZRGAYZZWRWKM-MCIONIFRSA-N 1 0 212.357 2.168 50 5 biogenic BEBARO CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005735829 534931085 /nfs/dbraw/zinc/93/10/85/534931085.db2.gz MQJJDFNEVSVCBC-UHFFFAOYSA-N 1 0 249.314 2.127 50 5 BEBARO O=[N+]([O-])c1ccc([C@@H]2CCC[NH2+]C2)cc1 ZINC000063772271 187274072 /nfs/dbraw/zinc/27/40/72/187274072.db2.gz IFEPNLVXIOKMEY-SNVBAGLBSA-N 1 0 206.245 2.062 50 5 BEBARO CCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-] ZINC000000122006 344556132 /nfs/dbraw/zinc/55/61/32/344556132.db2.gz VWJRFASAMZIYPI-UHFFFAOYSA-N 1 0 247.254 2.238 50 5 BEBARO CC(C)(C)[NH2+]C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000000348242 344709502 /nfs/dbraw/zinc/70/95/02/344709502.db2.gz XNLZARSNKDQBKL-NSHDSACASA-N 1 0 238.287 2.016 50 5 BEBARO C[N+]12CCC(CC1)[C@@H](C(=O)c1ccsc1)C2 ZINC000000547456 188334346 /nfs/dbraw/zinc/33/43/46/188334346.db2.gz LKRZDMLPPGYLEO-KHJSKFAYSA-N 1 0 236.360 2.417 50 5 BEBARO C[NH+](C)CCc1c[nH]c2cc([N+](=O)[O-])ccc12 ZINC000001506678 355914663 /nfs/dbraw/zinc/91/46/63/355914663.db2.gz NLAFXNOBKQIABX-UHFFFAOYSA-N 1 0 233.271 2.180 50 5 BEBARO C[NH+](C)Cc1c[nH]c2cccc([N+](=O)[O-])c12 ZINC000001697284 357154445 /nfs/dbraw/zinc/15/44/45/357154445.db2.gz NTWUAOHAQNZERF-UHFFFAOYSA-N 1 0 219.244 2.138 50 5 BEBARO O=[N+]([O-])c1ccc2[nH]cc(C3=CC[NH2+]CC3)c2c1 ZINC000001854471 182940843 /nfs/dbraw/zinc/94/08/43/182940843.db2.gz KGYMINZNPVBXCA-UHFFFAOYSA-N 1 0 243.266 2.453 50 5 BEBARO C[N+]1(C[C@@H]2COC3(CCCCC3)O2)CCCC1 ZINC000000202477 384501768 /nfs/dbraw/zinc/50/17/68/384501768.db2.gz JSKKYIIBEYAWBH-CYBMUJFWSA-N 1 0 240.367 2.303 50 5 BEBARO CC[NH+](CC)Cc1ccc([N+](=O)[O-])cc1 ZINC000001671535 387332395 /nfs/dbraw/zinc/33/23/95/387332395.db2.gz OENCDYVUUXJNLG-UHFFFAOYSA-N 1 0 208.261 2.437 50 5 BEBARO Cc1ccc(OC2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000042782885 388113204 /nfs/dbraw/zinc/11/32/04/388113204.db2.gz OAQMUJMJCHTVDZ-UHFFFAOYSA-N 1 0 236.271 2.034 50 5 BEBARO Cc1ccc(O[C@@H]2CCC[NH2+]C2)c([N+](=O)[O-])c1 ZINC000042782883 388113587 /nfs/dbraw/zinc/11/35/87/388113587.db2.gz LLRPRAJCQBGPSZ-SNVBAGLBSA-N 1 0 236.271 2.034 50 5 BEBARO CC[NH2+]Cc1cc([N+](=O)[O-])ccc1OCC ZINC000002887309 170125844 /nfs/dbraw/zinc/12/58/44/170125844.db2.gz HOLZGJLCSJLGPL-UHFFFAOYSA-N 1 0 224.260 2.103 50 5 BEBARO COc1ccc2c(c1)CC[C@H](C[N+](C)(C)C)C2=O ZINC000004827729 175209510 /nfs/dbraw/zinc/20/95/10/175209510.db2.gz ZCBYWOSWMLXSKE-GFCCVEGCSA-N 1 0 248.346 2.147 50 5 BEBARO C[C@@H]1C[N+](C)(C)[C@@H](C)C[C@@]1(O)c1ccccc1 ZINC000004729910 177352811 /nfs/dbraw/zinc/35/28/11/177352811.db2.gz RDGIXPIEDMFNBB-IPYPFGDCSA-N 1 0 234.363 2.379 50 5 BEBARO C[C@@H]([NH3+])CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004012589 398327762 /nfs/dbraw/zinc/32/77/62/398327762.db2.gz KTMQUCPJPAGPRB-ZCFIWIBFSA-N 1 0 229.667 2.007 50 5 BEBARO CC[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000469238 529460273 /nfs/dbraw/zinc/46/02/73/529460273.db2.gz CJKPNVGCSZUQID-UHFFFAOYSA-N 1 0 243.286 2.493 50 5 BEBARO CC(=[NH2+])CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004738208 344151366 /nfs/dbraw/zinc/15/13/66/344151366.db2.gz WUFMINDEDUWDAX-UHFFFAOYSA-N 1 0 206.201 2.207 50 5 BEBARO CC[n+]1cccc2c([N+](=O)[O-])cccc21 ZINC000000331358 344701538 /nfs/dbraw/zinc/70/15/38/344701538.db2.gz HHKTZCPCHJPRQO-UHFFFAOYSA-N 1 0 203.221 2.055 50 5 BEBARO CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1OC ZINC000003106194 346555717 /nfs/dbraw/zinc/55/57/17/346555717.db2.gz DULLEXPLYIAHDR-UHFFFAOYSA-N 1 0 238.287 2.445 50 5 BEBARO C(C[N+]12CCN(CC1)CC2)C1CCCCC1 ZINC000201129303 347871911 /nfs/dbraw/zinc/87/19/11/347871911.db2.gz KGEGEAZNZUMUNT-UHFFFAOYSA-N 1 0 223.384 2.103 50 5 BEBARO C[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2 ZINC000000204023 188272119 /nfs/dbraw/zinc/27/21/19/188272119.db2.gz MJQXIFHBVJHGQY-CVZZAPKMSA-N 1 0 236.360 2.417 50 5 BEBARO [NH2+]=C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000004013970 181206932 /nfs/dbraw/zinc/20/69/32/181206932.db2.gz VQBVTGHQVFHDCY-UHFFFAOYSA-N 1 0 233.271 2.406 50 5 BEBARO CC(C)(C)[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000006882587 361073521 /nfs/dbraw/zinc/07/35/21/361073521.db2.gz SBNIXZHDUMUUKW-UHFFFAOYSA-N 1 0 208.261 2.483 50 5 BEBARO C[NH+](C)CCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004416964 384347048 /nfs/dbraw/zinc/34/70/48/384347048.db2.gz BJQJYGBOWKQYTR-UHFFFAOYSA-N 1 0 243.694 2.222 50 5 BEBARO CC[C@H](C)[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000008326752 171342776 /nfs/dbraw/zinc/34/27/76/171342776.db2.gz TZTASTZZQIKQRG-VIFPVBQESA-N 1 0 208.261 2.483 50 5 BEBARO C[NH2+]Cc1nc(-c2cccc([N+](=O)[O-])c2)c(C)[nH]1 ZINC000036877208 173395016 /nfs/dbraw/zinc/39/50/16/173395016.db2.gz IINAFRPXRRVLDN-UHFFFAOYSA-N 1 0 246.270 2.013 50 5 BEBARO COc1cc2c(cc1OC)[C@@H](C)[N+](C)(C)CC2 ZINC000000265546 175025360 /nfs/dbraw/zinc/02/53/60/175025360.db2.gz FCEQHORQQAMDBR-SNVBAGLBSA-N 1 0 236.335 2.397 50 5 biogenic BEBARO C[C@@H]1C[N+](C)(C)[C@@H](C)C[C@]1(O)c1ccccc1 ZINC000004729907 177386906 /nfs/dbraw/zinc/38/69/06/177386906.db2.gz RDGIXPIEDMFNBB-VNHYZAJKSA-N 1 0 234.363 2.379 50 5 BEBARO CC[n+]1c(C)sc2cc([N+](=O)[O-])ccc21 ZINC000000369941 398333720 /nfs/dbraw/zinc/33/37/20/398333720.db2.gz SEAUVNCROKFVSE-UHFFFAOYSA-N 1 0 223.277 2.425 50 5 BEBARO CC[N@@H+]1CCCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096453670 343742622 /nfs/dbraw/zinc/74/26/22/343742622.db2.gz YCQFBQCKQKOPAK-UHFFFAOYSA-N 1 0 249.314 2.127 50 5 BEBARO Cc1ccc(C[NH2+]C2CC2)cc1[N+](=O)[O-] ZINC000034995046 351376106 /nfs/dbraw/zinc/37/61/06/351376106.db2.gz HWUHBZSQZDCUDJ-UHFFFAOYSA-N 1 0 206.245 2.155 50 5 BEBARO CC[n+]1c(C)sc2ccc([N+](=O)[O-])cc21 ZINC000000225606 188272355 /nfs/dbraw/zinc/27/23/55/188272355.db2.gz QAWVDEVGXLDOOR-UHFFFAOYSA-N 1 0 223.277 2.425 50 5 BEBARO C[NH+](C)CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000004416961 384347112 /nfs/dbraw/zinc/34/71/12/384347112.db2.gz MBNYDZYJRSBQBU-UHFFFAOYSA-N 1 0 243.694 2.222 50 5 BEBARO C[N+](C)(C)CCO[C@H]1CCc2ccccc2C1 ZINC000016248928 384456818 /nfs/dbraw/zinc/45/68/18/384456818.db2.gz GYVDHBJFAIIIFO-HNNXBMFYSA-N 1 0 234.363 2.267 50 5 BEBARO CCCC[N@@H+]1CCc2ncc([N+](=O)[O-])cc2C1 ZINC000095466661 388775331 /nfs/dbraw/zinc/77/53/31/388775331.db2.gz FAIFHTMGHWGMBC-UHFFFAOYSA-N 1 0 235.287 2.148 50 5 BEBARO C[NH+]=c1ccc2nc3ccccc3n(C)c-2c1 ZINC000334156966 135321993 /nfs/dbraw/zinc/32/19/93/135321993.db2.gz TYWBPEJQINSBBI-UHFFFAOYSA-N 1 0 223.279 2.209 50 5 BEBARO CCOC(=O)c1ccc(C[N+](C)(CC)CC)o1 ZINC000000364049 170295679 /nfs/dbraw/zinc/29/56/79/170295679.db2.gz UOYBSWAQUMZQFT-UHFFFAOYSA-N 1 0 240.323 2.443 50 5 BEBARO CCOCCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000002923950 170381098 /nfs/dbraw/zinc/38/10/98/170381098.db2.gz VDAWPTHFWAAZNB-UHFFFAOYSA-N 1 0 238.287 2.111 50 5 BEBARO Cc1cc([N+](=O)[O-])ccc1OC1CC[NH2+]CC1 ZINC000051865463 178272431 /nfs/dbraw/zinc/27/24/31/178272431.db2.gz HTUWOASNZMMHAQ-UHFFFAOYSA-N 1 0 236.271 2.034 50 5 BEBARO CC[N+](C)(C)c1ccc(NC(C)=O)cc1 ZINC000000281865 342682086 /nfs/dbraw/zinc/68/20/86/342682086.db2.gz SCQJEWDWTJPLNN-UHFFFAOYSA-O 1 0 207.297 2.232 50 5 BEBARO CC[N+](CC)(CC)CNC(=O)c1ccccc1 ZINC000000408575 342687025 /nfs/dbraw/zinc/68/70/25/342687025.db2.gz UPYOBDUPHKGCLK-UHFFFAOYSA-O 1 0 235.351 2.250 50 5 BEBARO CC[C@@H](C)[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000008326020 342798018 /nfs/dbraw/zinc/79/80/18/342798018.db2.gz FIPOFFDFDJIKRV-SECBINFHSA-N 1 0 208.261 2.483 50 5 BEBARO CC[C@@H](C)[NH2+]CCOc1ccc([N+](=O)[O-])cc1 ZINC000002823091 343639913 /nfs/dbraw/zinc/63/99/13/343639913.db2.gz GEIDTAPRRNMISM-SNVBAGLBSA-N 1 0 238.287 2.362 50 5 BEBARO [NH3+]CCCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000005344246 181377348 /nfs/dbraw/zinc/37/73/48/181377348.db2.gz LCHVEXLDHGDWKD-UHFFFAOYSA-N 1 0 243.694 2.399 50 5 BEBARO OC[C@H]1C[C@H]2CCCC[N+]2(Cc2ccccc2)O1 ZINC000004090285 183156451 /nfs/dbraw/zinc/15/64/51/183156451.db2.gz RTNPHJYOQAZHEN-YGFGXBMJSA-N 1 0 248.346 2.252 50 5 BEBARO [NH3+]Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000044249011 384540596 /nfs/dbraw/zinc/54/05/96/384540596.db2.gz TWDRNIQLTSONQX-UHFFFAOYSA-N 1 0 220.150 2.072 50 5 BEBARO C[C@]1(c2ccccc2)CC[N+](C)(C)CO1 ZINC000000507756 385274712 /nfs/dbraw/zinc/27/47/12/385274712.db2.gz QDSDUFDXEPOVDK-CYBMUJFWSA-N 1 0 206.309 2.356 50 5 BEBARO CCCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000001577514 386938624 /nfs/dbraw/zinc/93/86/24/386938624.db2.gz JDTNKBOSGXXCOP-UHFFFAOYSA-N 1 0 208.261 2.485 50 5 BEBARO C[N@H+](CCOc1ccccc1[N+](=O)[O-])C1CC1 ZINC000051902572 387444169 /nfs/dbraw/zinc/44/41/69/387444169.db2.gz XDKLVQHVEPGVQQ-UHFFFAOYSA-N 1 0 236.271 2.068 50 5 BEBARO CC[NH2+]CCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004952485 170116373 /nfs/dbraw/zinc/11/63/73/170116373.db2.gz SHNBUSUDWYIGDK-UHFFFAOYSA-N 1 0 243.694 2.270 50 5 BEBARO CC[NH2+]Cc1c(Cl)cccc1[N+](=O)[O-] ZINC000082582684 170124725 /nfs/dbraw/zinc/12/47/25/170124725.db2.gz GYMAJCHBEYGNAE-UHFFFAOYSA-N 1 0 214.652 2.358 50 5 BEBARO COC(=O)c1[nH]c2ccccc2c1C[N+](C)(C)C ZINC000000392837 173840427 /nfs/dbraw/zinc/84/04/27/173840427.db2.gz FNHCJXPDGUPFBB-UHFFFAOYSA-O 1 0 247.318 2.161 50 5 BEBARO C[N+]12CCC(CC1)[C@H](C(=O)c1ccsc1)C2 ZINC000000547455 346997932 /nfs/dbraw/zinc/99/79/32/346997932.db2.gz LKRZDMLPPGYLEO-KSGYAGIASA-N 1 0 236.360 2.417 50 5 BEBARO CC[NH+](CC)CCOc1ccccc1[N+](=O)[O-] ZINC000004989889 344883038 /nfs/dbraw/zinc/88/30/38/344883038.db2.gz KTMCIALHYQWWBC-UHFFFAOYSA-N 1 0 238.287 2.315 50 5 BEBARO O=[N+]([O-])c1ccccc1C[NH2+]C1CCC1 ZINC000050015666 383891992 /nfs/dbraw/zinc/89/19/92/383891992.db2.gz WMOZJATVANKOOB-UHFFFAOYSA-N 1 0 206.245 2.237 50 5 BEBARO O=[N+]([O-])c1cccnc1N1CCc2c[nH+]ccc21 ZINC000072313957 384438587 /nfs/dbraw/zinc/43/85/87/384438587.db2.gz QQWRDXXIJBKTJT-UHFFFAOYSA-N 1 0 242.238 2.079 50 5 BEBARO C[NH+](Cc1ccccc1[N+](=O)[O-])CC1CC1 ZINC000052106388 385682279 /nfs/dbraw/zinc/68/22/79/385682279.db2.gz VCBXBNYLGSRCOI-UHFFFAOYSA-N 1 0 220.272 2.437 50 5 BEBARO CC[NH+](CC)CCOc1cccc([N+](=O)[O-])c1 ZINC000004843115 169783012 /nfs/dbraw/zinc/78/30/12/169783012.db2.gz MDUHKPRZIVINRA-UHFFFAOYSA-N 1 0 238.287 2.315 50 5 BEBARO CC[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000004416967 170116451 /nfs/dbraw/zinc/11/64/51/170116451.db2.gz WIDMTDUBWYGGES-UHFFFAOYSA-N 1 0 243.694 2.270 50 5 BEBARO CCOC(=O)c1ccoc1C[N+](C)(CC)CC ZINC000003040679 170300871 /nfs/dbraw/zinc/30/08/71/170300871.db2.gz DVAXGXOGNNLFKT-UHFFFAOYSA-N 1 0 240.323 2.443 50 5 BEBARO CCn1c(C)[n+](CC)c2cc([N+](=O)[O-])ccc21 ZINC000000281279 172134920 /nfs/dbraw/zinc/13/49/20/172134920.db2.gz YVSCIIGBDMLZCC-UHFFFAOYSA-N 1 0 234.279 2.185 50 5 BEBARO COc1ccc(C(C)=O)cc1C[N+](C)(C)C ZINC000000520248 175068605 /nfs/dbraw/zinc/06/86/05/175068605.db2.gz MAPQGBJPNLGRQF-UHFFFAOYSA-N 1 0 222.308 2.104 50 5 BEBARO C[C@@H]1C[N+](C)(C)[C@H](C)C[C@@]1(O)c1ccccc1 ZINC000004729908 176449357 /nfs/dbraw/zinc/44/93/57/176449357.db2.gz RDGIXPIEDMFNBB-NFAWXSAZSA-N 1 0 234.363 2.379 50 5 BEBARO C[NH+](C)C=CC(=C[N+](=O)[O-])Nc1ccccc1 ZINC000105835230 487756185 /nfs/dbraw/zinc/75/61/85/487756185.db2.gz OOMZHGOGQBEHAT-LVQHWDRTSA-N 1 0 233.271 2.292 50 5 BEBARO C=CC(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12 ZINC000252441348 518682356 /nfs/dbraw/zinc/68/23/56/518682356.db2.gz RTARZTYRNVRFPP-GUTXKFCHSA-N 1 0 238.351 2.125 50 5 biogenic BEBARO C[N@@+]1(c2cccc(C(F)(F)F)c2)CCC(N)=N1 ZINC000245231685 525358371 /nfs/dbraw/zinc/35/83/71/525358371.db2.gz IJIVCPNCBLHZJF-KRWDZBQOSA-N 1 0 244.240 2.318 50 5 BEBARO O=[N+]([O-])c1ccc(SC2CC[NH2+]CC2)cc1 ZINC000043191065 342995917 /nfs/dbraw/zinc/99/59/17/342995917.db2.gz OYPYTEAXSGHYIH-UHFFFAOYSA-N 1 0 238.312 2.439 50 5 BEBARO Cc1ccc(C[NH2+]C(C)C)cc1[N+](=O)[O-] ZINC000034994416 178601276 /nfs/dbraw/zinc/60/12/76/178601276.db2.gz LBCMEWHIYWNBDX-UHFFFAOYSA-N 1 0 208.261 2.401 50 5 BEBARO O=[N+]([O-])c1cccc(OCCCn2ccnc2)c1 ZINC000004842689 344511302 /nfs/dbraw/zinc/51/13/02/344511302.db2.gz MTNZQGCUWNZGOW-UHFFFAOYSA-N 1 0 247.254 2.260 50 5 BEBARO CCN(CC)C(=[NH2+])c1cccc([N+](=O)[O-])c1 ZINC000003161136 344530430 /nfs/dbraw/zinc/53/04/30/344530430.db2.gz NEKVGGINNUTJSI-UHFFFAOYSA-N 1 0 221.260 2.262 50 5 BEBARO O=[N+]([O-])c1cccc(C[NH+]2CCCC2)c1 ZINC000004988212 344882906 /nfs/dbraw/zinc/88/29/06/344882906.db2.gz YLQHNPWMFVKRHS-UHFFFAOYSA-N 1 0 206.245 2.191 50 5 BEBARO COc1ccc(C[N@H+](C)C(C)C)cc1[N+](=O)[O-] ZINC000069508436 358765652 /nfs/dbraw/zinc/76/56/52/358765652.db2.gz VEOTYZTVNVEZDP-UHFFFAOYSA-N 1 0 238.287 2.444 50 5 BEBARO [NH3+]CCCNc1c(Cl)cccc1[N+](=O)[O-] ZINC000004199117 181384051 /nfs/dbraw/zinc/38/40/51/181384051.db2.gz XLGJONGCVYYHRJ-UHFFFAOYSA-N 1 0 229.667 2.009 50 5 BEBARO OC[C@@H]1C[C@H]2CCCC[N@@+]2(Cc2ccccc2)O1 ZINC000252428166 183131010 /nfs/dbraw/zinc/13/10/10/183131010.db2.gz RTNPHJYOQAZHEN-PMPSAXMXSA-N 1 0 248.346 2.252 50 5 BEBARO CCC[NH2+]Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000034995063 169266884 /nfs/dbraw/zinc/26/68/84/169266884.db2.gz BZRQDUWTJKWBTK-UHFFFAOYSA-N 1 0 208.261 2.403 50 5 BEBARO C[NH+](C)CCCCOc1ccc([N+](=O)[O-])cc1 ZINC000002822989 388351555 /nfs/dbraw/zinc/35/15/55/388351555.db2.gz LKRLVNNBSYWFJG-UHFFFAOYSA-N 1 0 238.287 2.315 50 5 BEBARO CCCC[NH2+]Cc1ccccc1[N+](=O)[O-] ZINC000020044312 388753168 /nfs/dbraw/zinc/75/31/68/388753168.db2.gz IBGHUBDZSCNRTD-UHFFFAOYSA-N 1 0 208.261 2.485 50 5 BEBARO CCc1cc(N)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000095221002 388761488 /nfs/dbraw/zinc/76/14/88/388761488.db2.gz ZPLJJBCBWSWICA-UHFFFAOYSA-N 1 0 217.228 2.288 50 5 BEBARO CC(C)(C)[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000162401 166633310 /nfs/dbraw/zinc/63/33/10/166633310.db2.gz SBUQQKAXTBKUJG-LLVKDONJSA-N 1 0 238.287 2.016 50 5 BEBARO CC[C@@H](C)[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000008326000 170753902 /nfs/dbraw/zinc/75/39/02/170753902.db2.gz TZTASTZZQIKQRG-SECBINFHSA-N 1 0 208.261 2.483 50 5 BEBARO CC[NH+](CC)CCOc1ccc([N+](=O)[O-])cc1 ZINC000004989561 344882967 /nfs/dbraw/zinc/88/29/67/344882967.db2.gz ZLZZAXUKBHFTHA-UHFFFAOYSA-N 1 0 238.287 2.315 50 5 in-vitro BEBARO O=[N+]([O-])c1ccc(CC2CC[NH2+]CC2)cc1 ZINC000019726804 182928852 /nfs/dbraw/zinc/92/88/52/182928852.db2.gz AVWJNEWPWOHGRY-UHFFFAOYSA-N 1 0 220.272 2.137 50 5 BEBARO C[N+](C)(CCO)C12CC3CC(CC(C3)C1)C2 ZINC000004844090 383903312 /nfs/dbraw/zinc/90/33/12/383903312.db2.gz DGXQUKDQEMJNKG-UHFFFAOYSA-N 1 0 224.368 2.024 50 5 BEBARO C[N+]1(C)CC2=Cc3ccccc3C[C@H]2C1 ZINC000001322467 386452297 /nfs/dbraw/zinc/45/22/97/386452297.db2.gz TVBLXJWXSYHCKO-AWEZNQCLSA-N 1 0 200.305 2.332 50 5 BEBARO CC(C)C[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000001717589 167009194 /nfs/dbraw/zinc/00/91/94/167009194.db2.gz HPYJMVGZNHZEQP-UHFFFAOYSA-N 1 0 208.261 2.340 50 5 BEBARO CC[C@H](C)[NH2+]Cc1ccccc1[N+](=O)[O-] ZINC000020036441 171344140 /nfs/dbraw/zinc/34/41/40/171344140.db2.gz QJWFKCGFPGFDEU-VIFPVBQESA-N 1 0 208.261 2.483 50 5 BEBARO C[NH2+]Cc1cc([N+](=O)[O-])ccc1Br ZINC000083373309 173386835 /nfs/dbraw/zinc/38/68/35/173386835.db2.gz MBEJZLPYALTHPH-UHFFFAOYSA-N 1 0 245.076 2.077 50 5 BEBARO C[N+]1(C)CCCNc2nc3ccccc3nc21 ZINC000006588192 177488209 /nfs/dbraw/zinc/48/82/09/177488209.db2.gz WDHICMFUTDBHIR-UHFFFAOYSA-N 1 0 229.307 2.012 50 5 BEBARO C[NH+](C)C=CC(=C[N+](=O)[O-])Nc1ccccc1 ZINC000105835231 487756103 /nfs/dbraw/zinc/75/61/03/487756103.db2.gz OOMZHGOGQBEHAT-ZLNDROGTSA-N 1 0 233.271 2.292 50 5 BEBARO Cc1cc(N)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000026461076 178103178 /nfs/dbraw/zinc/10/31/78/178103178.db2.gz BJGZNGVTLAUJID-UHFFFAOYSA-N 1 0 203.201 2.034 50 5 BEBARO Cc1cc(OC2CC[NH2+]CC2)ccc1[N+](=O)[O-] ZINC000014631964 178208021 /nfs/dbraw/zinc/20/80/21/178208021.db2.gz VVHPVUKDPMPWKE-UHFFFAOYSA-N 1 0 236.271 2.034 50 5 BEBARO O=[N+]([O-])c1ccc(-c2cn3c(n2)CCC3)cc1 ZINC000000493944 346871345 /nfs/dbraw/zinc/87/13/45/346871345.db2.gz YJEUKSXNJPGTOE-UHFFFAOYSA-N 1 0 229.239 2.405 50 5 BEBARO [NH3+][C@@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000000208551 344638906 /nfs/dbraw/zinc/63/89/06/344638906.db2.gz AINZTKBCWTUYEF-SNVBAGLBSA-N 1 0 231.255 2.412 50 5 BEBARO CN(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000036962876 361583848 /nfs/dbraw/zinc/58/38/48/361583848.db2.gz MPAKRADBVATBMQ-UHFFFAOYSA-N 1 0 214.652 2.310 50 5 BEBARO OC[C@@H]1C[C@H]2CCCC[N+]2(Cc2ccccc2)O1 ZINC000012338491 183130972 /nfs/dbraw/zinc/13/09/72/183130972.db2.gz RTNPHJYOQAZHEN-YSPPHNQVSA-N 1 0 248.346 2.252 50 5 BEBARO COC(=O)c1ccc(C[N+]2(C)CCCCC2)o1 ZINC000000331442 384074052 /nfs/dbraw/zinc/07/40/52/384074052.db2.gz BLPUDFIKQNFNEI-UHFFFAOYSA-N 1 0 238.307 2.197 50 5 BEBARO C[C@@H]1C[N+](C)(C)[C@H](C)C[C@]1(O)c1ccccc1 ZINC000004729905 384256234 /nfs/dbraw/zinc/25/62/34/384256234.db2.gz RDGIXPIEDMFNBB-UMVBOHGHSA-N 1 0 234.363 2.379 50 5 BEBARO C[N+]1(C[C@@H]2COC3(CCCC3)O2)CCCCC1 ZINC000000185914 384436288 /nfs/dbraw/zinc/43/62/88/384436288.db2.gz WGDWTWWFCVPYJK-CYBMUJFWSA-N 1 0 240.367 2.303 50 5 BEBARO C[N+]12CCC(CC1)[C@H](OC(=O)c1ccccc1)C2 ZINC000000550692 385496067 /nfs/dbraw/zinc/49/60/67/385496067.db2.gz SQTGAIQVSVIALX-CXOJTPOUSA-N 1 0 246.330 2.082 50 5 BEBARO C[N+]1(C)CC2=Cc3ccccc3C[C@@H]2C1 ZINC000001322466 386451711 /nfs/dbraw/zinc/45/17/11/386451711.db2.gz TVBLXJWXSYHCKO-CQSZACIVSA-N 1 0 200.305 2.332 50 5 biogenic BEBARO C[NH+](C)Cc1c[nH]c2c1cccc2[N+](=O)[O-] ZINC000001696483 387418112 /nfs/dbraw/zinc/41/81/12/387418112.db2.gz YLVPUBNLOINGDI-UHFFFAOYSA-N 1 0 219.244 2.138 50 5 BEBARO C[N@+]12CCCC[C@H]1[C@@H](CCCO)CCC2 ZINC000245231896 388414446 /nfs/dbraw/zinc/41/44/46/388414446.db2.gz MBZRGAYZZWRWKM-HZSPNIEDSA-N 1 0 212.357 2.168 50 5 biogenic BEBARO C[NH+](C)CCc1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000000551708 172478325 /nfs/dbraw/zinc/47/83/25/172478325.db2.gz WNAXXOOIDCPHIB-UHFFFAOYSA-N 1 0 233.271 2.180 50 5 BEBARO COc1ccc2[nH]cc(CC[N+](C)(C)C)c2c1 ZINC000000408652 175203070 /nfs/dbraw/zinc/20/30/70/175203070.db2.gz XWQNTAWSTZCAMQ-UHFFFAOYSA-N 1 0 233.335 2.425 50 5 BEBARO C[N+]1(C[C@H]2COC3(CCCC3)O2)CCCCC1 ZINC000000185912 398332254 /nfs/dbraw/zinc/33/22/54/398332254.db2.gz WGDWTWWFCVPYJK-ZDUSSCGKSA-N 1 0 240.367 2.303 50 5 BEBARO Cc1ccc([N+](=O)[O-])c(OCCC[NH+](C)C)c1 ZINC000004842145 344511581 /nfs/dbraw/zinc/51/15/81/344511581.db2.gz JVCZCPYBQMFYRP-UHFFFAOYSA-N 1 0 238.287 2.234 50 5 BEBARO [NH3+][C@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000000208549 344639160 /nfs/dbraw/zinc/63/91/60/344639160.db2.gz AINZTKBCWTUYEF-JTQLQIEISA-N 1 0 231.255 2.412 50 5 BEBARO CCCCCCSC[C@H](O)C[N+](C)(C)C ZINC000004831663 356363395 /nfs/dbraw/zinc/36/33/95/356363395.db2.gz UKIDXVLRLLHZIO-GFCCVEGCSA-N 1 0 234.429 2.367 50 5 BEBARO C[C@H]([NH3+])CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004012588 372115336 /nfs/dbraw/zinc/11/53/36/372115336.db2.gz KTMQUCPJPAGPRB-LURJTMIESA-N 1 0 229.667 2.007 50 5 BEBARO C[C@H]([NH3+])CNc1ccc([N+](=O)[O-])cc1Cl ZINC000004155756 372153337 /nfs/dbraw/zinc/15/33/37/372153337.db2.gz DZOFIAHFEDPVKP-LURJTMIESA-N 1 0 229.667 2.007 50 5 BEBARO CCOCCC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000008253199 170381655 /nfs/dbraw/zinc/38/16/55/170381655.db2.gz QNSYVZTYQSJAJF-UHFFFAOYSA-N 1 0 238.287 2.111 50 5 BEBARO CC[C@@H](C)[NH2+]CCOc1ccccc1[N+](=O)[O-] ZINC000002824017 170751625 /nfs/dbraw/zinc/75/16/25/170751625.db2.gz OGTXCHFDLIOKPU-SNVBAGLBSA-N 1 0 238.287 2.362 50 5 BEBARO CC[C@H](C)[NH2+]CCOc1ccc([N+](=O)[O-])cc1 ZINC000002823092 171340712 /nfs/dbraw/zinc/34/07/12/171340712.db2.gz GEIDTAPRRNMISM-JTQLQIEISA-N 1 0 238.287 2.362 50 5 BEBARO Cn1cnc2c1CC[N@@+](C)(Cc1ccccc1)C2 ZINC000245309758 527493221 /nfs/dbraw/zinc/49/32/21/527493221.db2.gz GCBXQWWPVQYOPQ-SFHVURJKSA-N 1 0 242.346 2.123 50 5 BEBARO Cc1cc([N+](C)(C)C)cc(C)c1[N+](=O)[O-] ZINC000004951693 178275163 /nfs/dbraw/zinc/27/51/63/178275163.db2.gz VAKDZXQTEOLOAL-UHFFFAOYSA-N 1 0 209.269 2.408 50 5 BEBARO O=[N+]([O-])c1ccccc1C[NH+]1CCCC1 ZINC000000277813 344672684 /nfs/dbraw/zinc/67/26/84/344672684.db2.gz HKQNARFNHJRRLM-UHFFFAOYSA-N 1 0 206.245 2.191 50 5 BEBARO O=[N+]([O-])c1ccc(C[NH+]2CCCC2)cc1 ZINC000004989019 344882975 /nfs/dbraw/zinc/88/29/75/344882975.db2.gz YRULNKOFMFLCNV-UHFFFAOYSA-N 1 0 206.245 2.191 50 5 BEBARO O=[N+]([O-])c1ccc(C2CC[NH2+]CC2)cc1 ZINC000002524473 371568943 /nfs/dbraw/zinc/56/89/43/371568943.db2.gz CDSJZBOLNDWPAA-UHFFFAOYSA-N 1 0 206.245 2.062 50 5 BEBARO C[N+](C)(C)CCSC(=O)c1ccccc1 ZINC000002527990 383970681 /nfs/dbraw/zinc/97/06/81/383970681.db2.gz WHFRQMFIMVEPIU-UHFFFAOYSA-N 1 0 224.349 2.266 50 5 BEBARO Cc1ccc(O[C@H]2CCC[NH2+]C2)c([N+](=O)[O-])c1 ZINC000042782884 388113242 /nfs/dbraw/zinc/11/32/42/388113242.db2.gz LLRPRAJCQBGPSZ-JTQLQIEISA-N 1 0 236.271 2.034 50 5 BEBARO C[NH+](C)Cc1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000002566595 388344676 /nfs/dbraw/zinc/34/46/76/388344676.db2.gz SVNVKGIWGOHXPW-UHFFFAOYSA-N 1 0 219.244 2.138 50 5 BEBARO C[NH2+]Cc1cc(Br)ccc1[N+](=O)[O-] ZINC000088611679 173385862 /nfs/dbraw/zinc/38/58/62/173385862.db2.gz IQWKACZNNODICN-UHFFFAOYSA-N 1 0 245.076 2.077 50 5 BEBARO C[N+]1(C[C@H]2COC3(CCCCC3)O2)CCCC1 ZINC000000202475 177488429 /nfs/dbraw/zinc/48/84/29/177488429.db2.gz JSKKYIIBEYAWBH-ZDUSSCGKSA-N 1 0 240.367 2.303 50 5 BEBARO C=CC(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12 ZINC000252441349 518682722 /nfs/dbraw/zinc/68/27/22/518682722.db2.gz RTARZTYRNVRFPP-GZBFAFLISA-N 1 0 238.351 2.125 50 5 biogenic BEBARO Cn1cnc2c1CC[N@+](C)(Cc1ccccc1)C2 ZINC000245309757 527494710 /nfs/dbraw/zinc/49/47/10/527494710.db2.gz GCBXQWWPVQYOPQ-GOSISDBHSA-N 1 0 242.346 2.123 50 5 BEBARO CCN(CC)C(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000005311389 346264196 /nfs/dbraw/zinc/26/41/96/346264196.db2.gz UCFFLAPOOZQBEW-UHFFFAOYSA-N 1 0 221.260 2.262 50 5 BEBARO [NH3+]CCCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004670550 181382934 /nfs/dbraw/zinc/38/29/34/181382934.db2.gz CKKHCAGCBHZCEE-UHFFFAOYSA-N 1 0 229.667 2.009 50 5 BEBARO O=[N+]([O-])c1ccc2ccc3cccc[n+]3c2c1 ZINC000239563098 182943171 /nfs/dbraw/zinc/94/31/71/182943171.db2.gz WGVTVHXHSYOKBB-UHFFFAOYSA-N 1 0 225.227 2.487 50 5 BEBARO OC[C@@H]1C[C@@H]2CCCC[N@@+]2(Cc2ccccc2)O1 ZINC000252428164 183129266 /nfs/dbraw/zinc/12/92/66/183129266.db2.gz RTNPHJYOQAZHEN-JYJNAYRXSA-N 1 0 248.346 2.252 50 5 BEBARO CCC[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000054267419 169260347 /nfs/dbraw/zinc/26/03/47/169260347.db2.gz GYBLTBQLHOIUSV-UHFFFAOYSA-N 1 0 223.276 2.006 50 5 BEBARO COCC(C)(C)[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000066996048 174082529 /nfs/dbraw/zinc/08/25/29/174082529.db2.gz QKQRWJCNJVAZPT-UHFFFAOYSA-N 1 0 238.287 2.109 50 5 BEBARO COc1ccc2c(c1)CC[C@@H](C[N+](C)(C)C)C2=O ZINC000000401616 175210194 /nfs/dbraw/zinc/21/01/94/175210194.db2.gz ZCBYWOSWMLXSKE-LBPRGKRZSA-N 1 0 248.346 2.147 50 5 BEBARO O=[N+]([O-])c1ccc(NCC[NH+]2CCCC2)cc1 ZINC000048322164 343577172 /nfs/dbraw/zinc/57/71/72/343577172.db2.gz DUGUFBRTAQGQJO-UHFFFAOYSA-N 1 0 235.287 2.103 50 5 BEBARO C[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2 ZINC000000204020 383902919 /nfs/dbraw/zinc/90/29/19/383902919.db2.gz MJQXIFHBVJHGQY-IQLKVPPVSA-N 1 0 236.360 2.417 50 5 BEBARO Cc1ccc(OCC[NH2+]C(C)C)c([N+](=O)[O-])c1 ZINC000003001001 388360846 /nfs/dbraw/zinc/36/08/46/388360846.db2.gz QTBNREVKDASZRC-UHFFFAOYSA-N 1 0 238.287 2.280 50 5 BEBARO CC(C)(C)[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000162399 166634374 /nfs/dbraw/zinc/63/43/74/166634374.db2.gz SBUQQKAXTBKUJG-NSHDSACASA-N 1 0 238.287 2.016 50 5 BEBARO CCOC(=O)c1ccc([N+](C)(C)C)cc1 ZINC000082048510 170297549 /nfs/dbraw/zinc/29/75/49/170297549.db2.gz JBKLBPWWMKAPEH-UHFFFAOYSA-N 1 0 208.281 2.060 50 5 BEBARO CC[C@H](C)[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000008326771 171343028 /nfs/dbraw/zinc/34/30/28/171343028.db2.gz FIPOFFDFDJIKRV-VIFPVBQESA-N 1 0 208.261 2.483 50 5 BEBARO C[N@+]1(c2cccc(C(F)(F)F)c2)CCC(N)=N1 ZINC000245231686 525357666 /nfs/dbraw/zinc/35/76/66/525357666.db2.gz IJIVCPNCBLHZJF-QGZVFWFLSA-N 1 0 244.240 2.318 50 5 BEBARO C[C@@]1(c2ccccc2)CC[N+](C)(C)CO1 ZINC000000507755 346936304 /nfs/dbraw/zinc/93/63/04/346936304.db2.gz QDSDUFDXEPOVDK-ZDUSSCGKSA-N 1 0 206.309 2.356 50 5 BEBARO Cc1ccc([N+](=O)[O-])c(OCCn2ccnc2)c1 ZINC000004842044 344511589 /nfs/dbraw/zinc/51/15/89/344511589.db2.gz LGVCLORWXCLSOG-UHFFFAOYSA-N 1 0 247.254 2.179 50 5 BEBARO C[N+]12CCC(CC1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000000550694 229547395 /nfs/dbraw/zinc/54/73/95/229547395.db2.gz SQTGAIQVSVIALX-UGWHAMFMSA-N 1 0 246.330 2.082 50 5 BEBARO Cc1ccc(OCCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000004914179 187412207 /nfs/dbraw/zinc/41/22/07/187412207.db2.gz MLWGUUQGOQNLNQ-UHFFFAOYSA-N 1 0 238.287 2.234 50 5 BEBARO OC[C@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1 ZINC000004090288 188102255 /nfs/dbraw/zinc/10/22/55/188102255.db2.gz RTNPHJYOQAZHEN-QMRHZFGWSA-N 1 0 248.346 2.252 50 5 BEBARO C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000016248990 356905142 /nfs/dbraw/zinc/90/51/42/356905142.db2.gz CEIJABDUXWSVHY-UHFFFAOYSA-N 1 0 229.259 2.010 50 5 BEBARO CC[C@@H](C)[NH2+]Cc1ccccc1[N+](=O)[O-] ZINC000020036437 371218405 /nfs/dbraw/zinc/21/84/05/371218405.db2.gz QJWFKCGFPGFDEU-SECBINFHSA-N 1 0 208.261 2.483 50 5 BEBARO OC[C@@H]1C[C@@H]2CCCC[N@+]2(Cc2ccccc2)O1 ZINC000252428163 183130035 /nfs/dbraw/zinc/13/00/35/183130035.db2.gz RTNPHJYOQAZHEN-HRCADAONSA-N 1 0 248.346 2.252 50 5 BEBARO C[N+](C)(C)CCO[C@@H]1CCc2ccccc2C1 ZINC000016248926 384456202 /nfs/dbraw/zinc/45/62/02/384456202.db2.gz GYVDHBJFAIIIFO-OAHLLOKOSA-N 1 0 234.363 2.267 50 5 BEBARO C[N@+]12CCCC[C@@H]1[C@@H](CCCO)CCC2 ZINC000245231898 388414471 /nfs/dbraw/zinc/41/44/71/388414471.db2.gz MBZRGAYZZWRWKM-MGPQQGTHSA-N 1 0 212.357 2.168 50 5 biogenic BEBARO COc1cc2c(cc1OC)[C@H](C)[N+](C)(C)CC2 ZINC000001877733 175025734 /nfs/dbraw/zinc/02/57/34/175025734.db2.gz FCEQHORQQAMDBR-JTQLQIEISA-N 1 0 236.335 2.397 50 5 biogenic BEBARO C[N+](C)(C)c1ccc2c(c1)CCCC2=O ZINC000035571901 177487442 /nfs/dbraw/zinc/48/74/42/177487442.db2.gz ZERYTDQBLUBLNY-UHFFFAOYSA-N 1 0 204.293 2.402 50 5 BEBARO C[NH+](C)CCOc1c(Cl)cccc1[N+](=O)[O-] ZINC000072233447 344519272 /nfs/dbraw/zinc/51/92/72/344519272.db2.gz OGASHHCZEXWKTQ-UHFFFAOYSA-N 1 0 244.678 2.189 50 5 BEBARO Cc1ccc2c(ccc(C)[n+]2C)c1[N+](=O)[O-] ZINC000000270656 178967030 /nfs/dbraw/zinc/96/70/30/178967030.db2.gz TZQRLPCVEIAKHX-UHFFFAOYSA-N 1 0 217.248 2.189 50 5 BEBARO CC(C)C[C@H]([NH3+])C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006262888 188102883 /nfs/dbraw/zinc/10/28/83/188102883.db2.gz YWIZUYZCDDZPOD-NSHDSACASA-N 1 0 236.271 2.151 50 5 BEBARO OC[C@@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1 ZINC000012338490 183130450 /nfs/dbraw/zinc/13/04/50/183130450.db2.gz RTNPHJYOQAZHEN-KSCSMHSMSA-N 1 0 248.346 2.252 50 5 BEBARO CC[NH+](CC)Cc1cccc([N+](=O)[O-])c1 ZINC000004789061 169790943 /nfs/dbraw/zinc/79/09/43/169790943.db2.gz PRWBWWISPHBPIA-UHFFFAOYSA-N 1 0 208.261 2.437 50 5 BEBARO CC[C@H](C)[NH2+]CCOc1ccccc1[N+](=O)[O-] ZINC000002824018 171340105 /nfs/dbraw/zinc/34/01/05/171340105.db2.gz OGTXCHFDLIOKPU-JTQLQIEISA-N 1 0 238.287 2.362 50 5 BEBARO C[NH2+]Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000003310823 173390253 /nfs/dbraw/zinc/39/02/53/173390253.db2.gz YPHMEEVPZAKAHK-UHFFFAOYSA-N 1 0 231.255 2.105 50 5 BEBARO