smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(/C=C/c1ccccc1)=[NH+]\n1nnnc1N ZINC000005816874 187248354 /nfs/dbraw/zinc/24/83/54/187248354.db2.gz QYSPDKVEDIPQGS-HTEJKWGNSA-N 1 2 228.259 1.193 50 30 BDEALO CC(C)(C)OC(=O)N1CCC([NH3+])(C#N)CC1 ZINC000043827901 343485307 /nfs/dbraw/zinc/48/53/07/343485307.db2.gz ZDAOYEIIJSEFSW-UHFFFAOYSA-N 1 2 225.292 1.238 50 30 BDEALO Nc1[nH+]c2ccccc2n1/N=C/c1cccnc1 ZINC000000266111 345825386 /nfs/dbraw/zinc/82/53/86/345825386.db2.gz VUIAZZZFJMRANY-CXUHLZMHSA-N 1 2 237.266 1.896 50 30 BDEALO C#CCN(CC1CC1)c1cc(C)[nH+]cn1 ZINC000095994762 187361523 /nfs/dbraw/zinc/36/15/23/187361523.db2.gz LYHAFHMWNMWQSY-UHFFFAOYSA-N 1 2 201.273 1.635 50 30 BDEALO Cc1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016623490 179163636 /nfs/dbraw/zinc/16/36/36/179163636.db2.gz PUWKTBYDQLHAMA-UHFFFAOYSA-N 1 2 245.322 1.709 50 30 BDEALO C#CC[NH+]1CCN(Cc2ccsc2)CC1 ZINC000052711920 323194798 /nfs/dbraw/zinc/19/47/98/323194798.db2.gz SHVDCIFKARQPHT-UHFFFAOYSA-N 1 2 220.341 1.499 50 30 BDEALO N#CCCn1c2ccccc2[nH+]c1NCCO ZINC000012573772 352263263 /nfs/dbraw/zinc/26/32/63/352263263.db2.gz WKRIQQRGYFTYIY-UHFFFAOYSA-N 1 2 230.271 1.354 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000012343757 166356467 /nfs/dbraw/zinc/35/64/67/166356467.db2.gz ZOLXYFYQQDIBQM-UHFFFAOYSA-N 1 2 220.272 1.223 50 30 BDEALO N#Cc1ccccc1C[N@H+]1CCC[C@@H]1C(N)=O ZINC000020294763 181144926 /nfs/dbraw/zinc/14/49/26/181144926.db2.gz YSNZQEINUOQUDU-GFCCVEGCSA-N 1 2 229.283 1.008 50 30 BDEALO N#Cc1ccccc1C[N@@H+]1CCC[C@@H]1C(N)=O ZINC000020294763 181144929 /nfs/dbraw/zinc/14/49/29/181144929.db2.gz YSNZQEINUOQUDU-GFCCVEGCSA-N 1 2 229.283 1.008 50 30 BDEALO [NH3+]C1O[C@@H](c2ccc(Cl)cc2)C(=O)C1=O ZINC000028008818 181338194 /nfs/dbraw/zinc/33/81/94/181338194.db2.gz YRFAXEPPAFJLMQ-VIFPVBQESA-N 1 2 225.631 1.666 50 30 BDEALO CCC1CCC([N@@H+](CC#N)CCO)CC1 ZINC000390834401 371240164 /nfs/dbraw/zinc/24/01/64/371240164.db2.gz YBWRYVPVJPBVNR-UHFFFAOYSA-N 1 2 210.321 1.773 50 30 BDEALO CCC1CCC([N@H+](CC#N)CCO)CC1 ZINC000390834401 371240171 /nfs/dbraw/zinc/24/01/71/371240171.db2.gz YBWRYVPVJPBVNR-UHFFFAOYSA-N 1 2 210.321 1.773 50 30 BDEALO C=C(C)Cn1cc[nH+]c1CN1CCOCC1 ZINC000585122880 386676540 /nfs/dbraw/zinc/67/65/40/386676540.db2.gz FPHOXBCJABVOGW-UHFFFAOYSA-N 1 2 221.304 1.291 50 30 BDEALO C[C@@H]1COCC[N@@H+]1CCOc1cccc(C#N)c1 ZINC000035775889 176335480 /nfs/dbraw/zinc/33/54/80/176335480.db2.gz NMBGWPJIMBSNNB-GFCCVEGCSA-N 1 2 246.310 1.658 50 30 BDEALO C[C@@H]1COCC[N@H+]1CCOc1cccc(C#N)c1 ZINC000035775889 176335481 /nfs/dbraw/zinc/33/54/81/176335481.db2.gz NMBGWPJIMBSNNB-GFCCVEGCSA-N 1 2 246.310 1.658 50 30 BDEALO COC(=O)[C@@H](/C=[NH+]\Cc1ccccc1)[C@@H](C)O ZINC000102319640 323238126 /nfs/dbraw/zinc/23/81/26/323238126.db2.gz OFNMIRBEECJQRU-WHKICVQCSA-N 1 2 235.283 1.427 50 30 BDEALO C=C(C)CNC(=O)NCc1cn2ccccc2[nH+]1 ZINC000156743927 326240977 /nfs/dbraw/zinc/24/09/77/326240977.db2.gz CQUZKQMXHZKEDL-UHFFFAOYSA-N 1 2 244.298 1.710 50 30 BDEALO CNC(=O)C1C[NH+]([C@H](C)C(=O)OC(C)(C)C)C1 ZINC000328591165 518571511 /nfs/dbraw/zinc/57/15/11/518571511.db2.gz DBGDMOKQTVJFAI-MRVPVSSYSA-N 1 2 242.319 1.235 50 30 BDEALO COC(=O)[C@]12CCC[C@H]1C[N@@H+]([C@@H](C)C#N)C2 ZINC000097086231 398278993 /nfs/dbraw/zinc/27/89/93/398278993.db2.gz CZRQXPFTFPLDRQ-NHCYSSNCSA-N 1 2 222.288 1.174 50 30 BDEALO COC(=O)[C@]12CCC[C@H]1C[N@H+]([C@@H](C)C#N)C2 ZINC000097086231 398278994 /nfs/dbraw/zinc/27/89/94/398278994.db2.gz CZRQXPFTFPLDRQ-NHCYSSNCSA-N 1 2 222.288 1.174 50 30 BDEALO CC(C)(C)CC(=O)ONC(=[NH2+])c1ccncc1 ZINC000004351545 342747149 /nfs/dbraw/zinc/74/71/49/342747149.db2.gz DEGKGIDRYHGADR-UHFFFAOYSA-N 1 2 235.287 1.681 50 30 BDEALO N#Cc1cccc(C[NH+]2CC(n3cccn3)C2)c1 ZINC000071879071 187260032 /nfs/dbraw/zinc/26/00/32/187260032.db2.gz NRYBUEAUHOYNGB-UHFFFAOYSA-N 1 2 238.294 1.812 50 30 BDEALO C/[NH+]=C1/S[C@H](Cc2ccccc2)[C@@H](O)N1C ZINC000004759817 191121185 /nfs/dbraw/zinc/12/11/85/191121185.db2.gz SQWBXSNKPBAHFQ-AYHAQHTHSA-N 1 2 236.340 1.581 50 30 BDEALO C#CCNC(=O)C[N@@H+]1CCc2sccc2[C@@H]1C ZINC000007878998 188051602 /nfs/dbraw/zinc/05/16/02/188051602.db2.gz IJSORYLPRLVUKU-JTQLQIEISA-N 1 2 248.351 1.417 50 30 BDEALO C#CCNC(=O)C[N@H+]1CCc2sccc2[C@@H]1C ZINC000007878998 188051604 /nfs/dbraw/zinc/05/16/04/188051604.db2.gz IJSORYLPRLVUKU-JTQLQIEISA-N 1 2 248.351 1.417 50 30 BDEALO N#C[C@@H](C[NH+]1CCCCC1)[C@@H](O)c1ccncc1 ZINC000058159405 181054618 /nfs/dbraw/zinc/05/46/18/181054618.db2.gz QKFZJZAHLCIWJM-KBPBESRZSA-N 1 2 245.326 1.741 50 30 BDEALO N#Cc1ccc(NCC[NH+]2CCOCC2)cc1 ZINC000019867666 181121580 /nfs/dbraw/zinc/12/15/80/181121580.db2.gz FTWMAEDAZJPYBM-UHFFFAOYSA-N 1 2 231.299 1.302 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2nc(C)oc2C)CC1 ZINC000065293408 361377332 /nfs/dbraw/zinc/37/73/32/361377332.db2.gz HPQYKYHLYVVQJS-UHFFFAOYSA-N 1 2 249.314 1.235 50 30 BDEALO Cc1csc([NH+]=CN2CCOCC2)n1 ZINC000390825749 371238094 /nfs/dbraw/zinc/23/80/94/371238094.db2.gz LYYIHHABDIUQRR-UHFFFAOYSA-N 1 2 211.290 1.444 50 30 BDEALO N#Cc1ccc(CN2CC(n3cc[nH+]c3)C2)cc1 ZINC000575550564 387653988 /nfs/dbraw/zinc/65/39/88/387653988.db2.gz WLIRDYXFCMDTGS-UHFFFAOYSA-N 1 2 238.294 1.812 50 30 BDEALO C=CC[N@H+](CC(N)=O)Cc1ccc(OC)cc1 ZINC000054271873 166326080 /nfs/dbraw/zinc/32/60/80/166326080.db2.gz HNUPBMPTSZZCAM-UHFFFAOYSA-N 1 2 234.299 1.169 50 30 BDEALO C=CC[N@@H+](CC(N)=O)Cc1ccc(OC)cc1 ZINC000054271873 166326082 /nfs/dbraw/zinc/32/60/82/166326082.db2.gz HNUPBMPTSZZCAM-UHFFFAOYSA-N 1 2 234.299 1.169 50 30 BDEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1ccc(C)o1 ZINC000069517728 166386229 /nfs/dbraw/zinc/38/62/29/166386229.db2.gz IJQKTJWLRYZKGX-NSHDSACASA-N 1 2 236.315 1.711 50 30 BDEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccc(C)o1 ZINC000069517728 166386231 /nfs/dbraw/zinc/38/62/31/166386231.db2.gz IJQKTJWLRYZKGX-NSHDSACASA-N 1 2 236.315 1.711 50 30 BDEALO CCOC(=O)c1sc(/[NH+]=C/N(C)C)nc1C ZINC000100104914 170310396 /nfs/dbraw/zinc/31/03/96/170310396.db2.gz ZYELCRSYGFBHOA-IZZDOVSWSA-N 1 2 241.316 1.850 50 30 BDEALO COc1ccccc1OCC#CCn1cc[nH+]c1 ZINC000013153160 175340487 /nfs/dbraw/zinc/34/04/87/175340487.db2.gz JDGGBXCBSULEDX-UHFFFAOYSA-N 1 2 242.278 1.974 50 30 BDEALO N#CC1(NC(=O)Cn2cc[nH+]c2)CCCCCC1 ZINC000049067131 487942230 /nfs/dbraw/zinc/94/22/30/487942230.db2.gz QNIBASXLTQNVME-UHFFFAOYSA-N 1 2 246.314 1.616 50 30 BDEALO N#CCC[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000061991206 534647537 /nfs/dbraw/zinc/64/75/37/534647537.db2.gz ACXNYGJPWCYWMB-NEPJUHHUSA-N 1 2 243.310 1.181 50 30 BDEALO N#CCC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000061991206 534647545 /nfs/dbraw/zinc/64/75/45/534647545.db2.gz ACXNYGJPWCYWMB-NEPJUHHUSA-N 1 2 243.310 1.181 50 30 BDEALO Cc1cc2[nH+]cn(C/C(N)=N/O)c2cc1C ZINC000011737081 178306160 /nfs/dbraw/zinc/30/61/60/178306160.db2.gz LORNSYVIZLNMKE-UHFFFAOYSA-N 1 2 218.260 1.400 50 30 BDEALO CC(C)(C#CC[NH+]1CCOCC1)OCCC#N ZINC000019770604 342956707 /nfs/dbraw/zinc/95/67/07/342956707.db2.gz NVLSJLMIMRTPMV-UHFFFAOYSA-N 1 2 236.315 1.031 50 30 BDEALO C/[NH+]=C/c1cc2cccc(C)c2[nH]c1=O ZINC000005818535 351073340 /nfs/dbraw/zinc/07/33/40/351073340.db2.gz KHAGFNBDEHLGEW-NTUHNPAUSA-N 1 2 200.241 1.885 50 30 BDEALO C#CC[N@@H+](C)CC(=O)N[C@H]1CCCC[C@H]1C ZINC000192232231 188049523 /nfs/dbraw/zinc/04/95/23/188049523.db2.gz XRDKHCJIOMNLFH-NEPJUHHUSA-N 1 2 222.332 1.246 50 30 BDEALO C#CC[N@H+](C)CC(=O)N[C@H]1CCCC[C@H]1C ZINC000192232231 188049525 /nfs/dbraw/zinc/04/95/25/188049525.db2.gz XRDKHCJIOMNLFH-NEPJUHHUSA-N 1 2 222.332 1.246 50 30 BDEALO CCOC(=O)c1sc([NH+]=CN(C)C)nc1C ZINC000252438327 363249535 /nfs/dbraw/zinc/24/95/35/363249535.db2.gz ZYELCRSYGFBHOA-UHFFFAOYSA-N 1 2 241.316 1.850 50 30 BDEALO N#Cc1cccc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000041816387 181135905 /nfs/dbraw/zinc/13/59/05/181135905.db2.gz WIHKXQLNVOLQKT-UHFFFAOYSA-N 1 2 240.266 1.185 50 30 BDEALO N/N=C(C(=[NH+]\N)/c1ccccc1)\c1ccccc1 ZINC000100396763 181185496 /nfs/dbraw/zinc/18/54/96/181185496.db2.gz ZWPOAAKGAFHAEX-SIJTWYJSSA-N 1 2 238.294 1.712 50 30 BDEALO N/N=C(C(=[NH+]\N)\c1ccccc1)/c1ccccc1 ZINC000100396763 181185498 /nfs/dbraw/zinc/18/54/98/181185498.db2.gz ZWPOAAKGAFHAEX-SIJTWYJSSA-N 1 2 238.294 1.712 50 30 BDEALO CC(C)c1cc(N2CCC[C@H](C#N)C2)nc(N)[nH+]1 ZINC000091754681 384145655 /nfs/dbraw/zinc/14/56/55/384145655.db2.gz MHSDMNNXGQVORM-SNVBAGLBSA-N 1 2 245.330 1.922 50 30 BDEALO C#CC[NH2+]Cc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000018940294 386692264 /nfs/dbraw/zinc/69/22/64/386692264.db2.gz MFFXVZYLQRUNJG-UHFFFAOYSA-N 1 2 247.685 1.299 50 30 BDEALO CC[C@H](CC#N)[NH2+]Cc1ccnn1CC ZINC000160646140 388081155 /nfs/dbraw/zinc/08/11/55/388081155.db2.gz QUSFTMLBBMPUGK-SNVBAGLBSA-N 1 2 206.293 1.685 50 30 BDEALO CC(C)c1[nH+]c2c(n1C)CCN(CC#N)C2 ZINC000069493072 388418085 /nfs/dbraw/zinc/41/80/85/388418085.db2.gz BRKLFOPBHBKJFI-UHFFFAOYSA-N 1 2 218.304 1.425 50 30 BDEALO Cc1ccsc1C[NH+]1CC(O)(CC#N)C1 ZINC000225601107 388838760 /nfs/dbraw/zinc/83/87/60/388838760.db2.gz RXHQKGMIHBIDBG-UHFFFAOYSA-N 1 2 222.313 1.517 50 30 BDEALO OC(C/N=C/c1ccc[nH]1)C/[NH+]=C/c1ccc[nH]1 ZINC000067317193 134397493 /nfs/dbraw/zinc/39/74/93/134397493.db2.gz FUCMWWDZRVVAHF-IROCBMIISA-N 1 2 244.298 1.242 50 30 BDEALO C=CC[N@@H+](CC(=O)N(C)C)Cc1cccs1 ZINC000048375480 166323674 /nfs/dbraw/zinc/32/36/74/166323674.db2.gz OQIHGRKUDYPUCN-UHFFFAOYSA-N 1 2 238.356 1.824 50 30 BDEALO C=CC[N@H+](CC(=O)N(C)C)Cc1cccs1 ZINC000048375480 166323677 /nfs/dbraw/zinc/32/36/77/166323677.db2.gz OQIHGRKUDYPUCN-UHFFFAOYSA-N 1 2 238.356 1.824 50 30 BDEALO C=CC[N@@H+]1CCN(CCOC)[C@H](CC)C1 ZINC000069840628 166356749 /nfs/dbraw/zinc/35/67/49/166356749.db2.gz OPZOKQKAKRQNBX-GFCCVEGCSA-N 1 2 212.337 1.215 50 30 BDEALO C=CC[N@H+]1CCN(CCOC)[C@H](CC)C1 ZINC000069840628 166356752 /nfs/dbraw/zinc/35/67/52/166356752.db2.gz OPZOKQKAKRQNBX-GFCCVEGCSA-N 1 2 212.337 1.215 50 30 BDEALO C=CC[NH+]1CCN(C2=NCC(C)(C)S2)CC1 ZINC000085821495 166356831 /nfs/dbraw/zinc/35/68/31/166356831.db2.gz SFTLQGHYTJITQG-UHFFFAOYSA-N 1 2 239.388 1.671 50 30 BDEALO C[C@@H](c1ccccc1F)[N@H+](C)CC(=O)NCC#N ZINC000065552750 176024835 /nfs/dbraw/zinc/02/48/35/176024835.db2.gz ORWJJVMRURWCSY-JTQLQIEISA-N 1 2 249.289 1.458 50 30 BDEALO C[C@@H](c1ccccc1F)[N@@H+](C)CC(=O)NCC#N ZINC000065552750 176024836 /nfs/dbraw/zinc/02/48/36/176024836.db2.gz ORWJJVMRURWCSY-JTQLQIEISA-N 1 2 249.289 1.458 50 30 BDEALO N#Cc1cc(Cn2cc[nH+]c2)ccc1F ZINC000160612649 323073616 /nfs/dbraw/zinc/07/36/16/323073616.db2.gz DLSFYJWZTHWUKG-UHFFFAOYSA-N 1 2 201.204 1.942 50 30 BDEALO CNC(=O)C1C[NH+]([C@@H](C)C(=O)OC(C)(C)C)C1 ZINC000328591166 518570379 /nfs/dbraw/zinc/57/03/79/518570379.db2.gz DBGDMOKQTVJFAI-QMMMGPOBSA-N 1 2 242.319 1.235 50 30 BDEALO C[N@H+]1C[C@H](C#N)[C@@]2(O)c3ccccc3CC[C@H]2C1 ZINC000242574948 524018714 /nfs/dbraw/zinc/01/87/14/524018714.db2.gz NLKVUWURUUEGKV-KCQAQPDRSA-N 1 2 242.322 1.522 50 30 biogenic,in-vitro BDEALO C[N@@H+]1C[C@H](C#N)[C@@]2(O)c3ccccc3CC[C@H]2C1 ZINC000242574948 524018717 /nfs/dbraw/zinc/01/87/17/524018717.db2.gz NLKVUWURUUEGKV-KCQAQPDRSA-N 1 2 242.322 1.522 50 30 biogenic,in-vitro BDEALO C=C(C)C[N@@H+]1CCc2ncnc(N(C)C)c2C1 ZINC000097202522 398278422 /nfs/dbraw/zinc/27/84/22/398278422.db2.gz SAOMJFNDIJYUAX-UHFFFAOYSA-N 1 2 232.331 1.477 50 30 BDEALO C=C(C)C[N@H+]1CCc2ncnc(N(C)C)c2C1 ZINC000097202522 398278425 /nfs/dbraw/zinc/27/84/25/398278425.db2.gz SAOMJFNDIJYUAX-UHFFFAOYSA-N 1 2 232.331 1.477 50 30 BDEALO Cc1ccc(/C=[NH+]/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000001449284 342701087 /nfs/dbraw/zinc/70/10/87/342701087.db2.gz HRSBLCJLZGSLOG-FMNNIJNLSA-N 1 2 237.324 1.601 50 30 BDEALO Cc1ccccc1/[NH+]=C(\NN)c1ccccn1 ZINC000006886947 179245151 /nfs/dbraw/zinc/24/51/51/179245151.db2.gz RXUGALQZPOOTRG-UHFFFAOYSA-N 1 2 226.283 1.932 50 30 BDEALO N#Cc1ccc(OC[C@@H](O)Cn2cc[nH+]c2)cc1 ZINC000023387414 181129056 /nfs/dbraw/zinc/12/90/56/181129056.db2.gz HOSFVHHXIRYQKC-LBPRGKRZSA-N 1 2 243.266 1.195 50 30 BDEALO N#Cc1cccc(NC(=O)CCn2cc[nH+]c2)c1 ZINC000012546416 181140390 /nfs/dbraw/zinc/14/03/90/181140390.db2.gz FPBWBCRRSURVCA-UHFFFAOYSA-N 1 2 240.266 1.784 50 30 BDEALO C=C(C)C[N@@H+]1CCc2ncnc(OC)c2C1 ZINC000097200415 384704119 /nfs/dbraw/zinc/70/41/19/384704119.db2.gz JYMFWYQXGLYGRG-UHFFFAOYSA-N 1 2 219.288 1.419 50 30 BDEALO C=C(C)C[N@H+]1CCc2ncnc(OC)c2C1 ZINC000097200415 384704126 /nfs/dbraw/zinc/70/41/26/384704126.db2.gz JYMFWYQXGLYGRG-UHFFFAOYSA-N 1 2 219.288 1.419 50 30 BDEALO C#CCCOC(=O)/C=C\c1[nH+]ccn1CC ZINC000222260000 385197208 /nfs/dbraw/zinc/19/72/08/385197208.db2.gz QBJXULMVUZGSTE-SREVYHEPSA-N 1 2 218.256 1.483 50 30 BDEALO C(=C[NH+]=Nc1nn[nH]n1)Cc1ccccc1 ZINC000255996152 385155094 /nfs/dbraw/zinc/15/50/94/385155094.db2.gz QBWXSGSAMQGELO-URBZRCENSA-N 1 2 214.232 1.311 50 30 BDEALO O=C(CCn1cc[nH+]c1)N[C@H]1CCCNC1=O ZINC000328667157 386031839 /nfs/dbraw/zinc/03/18/39/386031839.db2.gz DBIBZHGOYPGAMT-VIFPVBQESA-N 1 2 236.275 1.349 50 30 BDEALO CC(=O)c1sc([NH+]=CN(C)C)nc1C ZINC000004194815 386490736 /nfs/dbraw/zinc/49/07/36/386490736.db2.gz JQJLLTQKXZUFCI-BJMVGYQFSA-N 1 2 211.290 1.876 50 30 BDEALO C#CC[NH2+][C@@H](c1nc(C2CC2)no1)C(C)C ZINC000097034222 166191254 /nfs/dbraw/zinc/19/12/54/166191254.db2.gz BWYUNDFRNGRQGK-SNVBAGLBSA-N 1 2 219.288 1.867 50 30 BDEALO C=CC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000097476420 166355480 /nfs/dbraw/zinc/35/54/80/166355480.db2.gz PMOKFILPEDLZAP-UHFFFAOYSA-N 1 2 226.320 1.725 50 30 BDEALO C=CC[N@H+]1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 ZINC000040474025 166360571 /nfs/dbraw/zinc/36/05/71/166360571.db2.gz KSQUQNIHYOGMRU-NSHDSACASA-N 1 2 249.310 1.739 50 30 BDEALO C=CC[N@@H+]1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 ZINC000040474025 166360576 /nfs/dbraw/zinc/36/05/76/166360576.db2.gz KSQUQNIHYOGMRU-NSHDSACASA-N 1 2 249.310 1.739 50 30 BDEALO C=CCNC(=O)C[NH2+][C@@H](C)c1ncc(C)s1 ZINC000184983510 166371103 /nfs/dbraw/zinc/37/11/03/166371103.db2.gz OSZHMIZFRXYAEE-VIFPVBQESA-N 1 2 239.344 1.404 50 30 BDEALO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C)o1 ZINC000069517730 166381987 /nfs/dbraw/zinc/38/19/87/166381987.db2.gz IJQKTJWLRYZKGX-LLVKDONJSA-N 1 2 236.315 1.711 50 30 BDEALO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(C)o1 ZINC000069517730 166381990 /nfs/dbraw/zinc/38/19/90/166381990.db2.gz IJQKTJWLRYZKGX-LLVKDONJSA-N 1 2 236.315 1.711 50 30 BDEALO COCC[N@H+](CCC#N)[C@H]1C=CCCC1 ZINC000083902727 487962056 /nfs/dbraw/zinc/96/20/56/487962056.db2.gz WTCLKHKHLCSEFB-LBPRGKRZSA-N 1 2 208.305 1.957 50 30 BDEALO COCC[N@@H+](CCC#N)[C@H]1C=CCCC1 ZINC000083902727 487962063 /nfs/dbraw/zinc/96/20/63/487962063.db2.gz WTCLKHKHLCSEFB-LBPRGKRZSA-N 1 2 208.305 1.957 50 30 BDEALO CC(C)(C)CC(=O)ONC(=[NH2+])c1cccnc1 ZINC000004351543 342747186 /nfs/dbraw/zinc/74/71/86/342747186.db2.gz GOURMOJARBUSFN-UHFFFAOYSA-N 1 2 235.287 1.681 50 30 BDEALO C#CC[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000045911379 187354363 /nfs/dbraw/zinc/35/43/63/187354363.db2.gz VNJFITZTBHKPCE-UHFFFAOYSA-N 1 2 239.322 1.309 50 30 BDEALO N#Cc1cccc(SCC[NH+]2CCOCC2)n1 ZINC000090069740 191023401 /nfs/dbraw/zinc/02/34/01/191023401.db2.gz CTVGYTMVGYOYNH-UHFFFAOYSA-N 1 2 249.339 1.378 50 30 BDEALO N#CCC[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061992896 188013925 /nfs/dbraw/zinc/01/39/25/188013925.db2.gz ACXNYGJPWCYWMB-NWDGAFQWSA-N 1 2 243.310 1.181 50 30 biogenic BDEALO N#CCC[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061992896 188013927 /nfs/dbraw/zinc/01/39/27/188013927.db2.gz ACXNYGJPWCYWMB-NWDGAFQWSA-N 1 2 243.310 1.181 50 30 biogenic BDEALO C#CC[N@H+]1Cc2c(OC)ccc(OC)c2[C@H](O)C1 ZINC000053146064 188046922 /nfs/dbraw/zinc/04/69/22/188046922.db2.gz IBJJFQNDIQBGJC-LLVKDONJSA-N 1 2 247.294 1.186 50 30 BDEALO C#CC[N@@H+]1Cc2c(OC)ccc(OC)c2[C@H](O)C1 ZINC000053146064 188046923 /nfs/dbraw/zinc/04/69/23/188046923.db2.gz IBJJFQNDIQBGJC-LLVKDONJSA-N 1 2 247.294 1.186 50 30 BDEALO N#CCN1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097200603 181042143 /nfs/dbraw/zinc/04/21/43/181042143.db2.gz FFCMVNGUPGMTMN-NSHDSACASA-N 1 2 216.288 1.339 50 30 BDEALO N#C[C@H](C[NH+]1CCCC1)[C@@H](O)c1ccccn1 ZINC000058159393 181064004 /nfs/dbraw/zinc/06/40/04/181064004.db2.gz OFHWHGXMMUOASM-DGCLKSJQSA-N 1 2 231.299 1.351 50 30 BDEALO C[C@]1(C#N)CCC[N@H+](CC(=O)N2CCCC2)C1 ZINC000612158310 359707940 /nfs/dbraw/zinc/70/79/40/359707940.db2.gz KFVKZIOVFXQPNW-CYBMUJFWSA-N 1 2 235.331 1.234 50 30 BDEALO C[C@]1(C#N)CCC[N@@H+](CC(=O)N2CCCC2)C1 ZINC000612158310 359707942 /nfs/dbraw/zinc/70/79/42/359707942.db2.gz KFVKZIOVFXQPNW-CYBMUJFWSA-N 1 2 235.331 1.234 50 30 BDEALO Cn1cc([C@H]2CCC[N@@H+]2CCC#N)cn1 ZINC000071797358 388446690 /nfs/dbraw/zinc/44/66/90/388446690.db2.gz UNTHIEDEIKRCDQ-LLVKDONJSA-N 1 2 204.277 1.471 50 30 BDEALO Cn1cc([C@H]2CCC[N@H+]2CCC#N)cn1 ZINC000071797358 388446691 /nfs/dbraw/zinc/44/66/91/388446691.db2.gz UNTHIEDEIKRCDQ-LLVKDONJSA-N 1 2 204.277 1.471 50 30 BDEALO C[C@H](C[NH+]1CC(O)(CC#N)C1)c1ccccc1 ZINC000194754708 388883246 /nfs/dbraw/zinc/88/32/46/388883246.db2.gz LRJBTRNHRNRHIB-GFCCVEGCSA-N 1 2 230.311 1.750 50 30 BDEALO CNC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000008829854 132319285 /nfs/dbraw/zinc/31/92/85/132319285.db2.gz BXUVFXRKIAQWMJ-UHFFFAOYSA-N 1 2 236.344 1.119 50 30 BDEALO N#Cc1c(F)cccc1Cn1cc[nH+]c1 ZINC000336096268 134079930 /nfs/dbraw/zinc/07/99/30/134079930.db2.gz MEDDMRHPMKSGQQ-UHFFFAOYSA-N 1 2 201.204 1.942 50 30 BDEALO C=CC[N@H+]1CCC[C@H]1c1noc(CC)n1 ZINC000072279307 166355524 /nfs/dbraw/zinc/35/55/24/166355524.db2.gz CAYGOZLJMVRHSU-VIFPVBQESA-N 1 2 207.277 1.955 50 30 BDEALO C=CC[N@@H+]1CCC[C@H]1c1noc(CC)n1 ZINC000072279307 166355526 /nfs/dbraw/zinc/35/55/26/166355526.db2.gz CAYGOZLJMVRHSU-VIFPVBQESA-N 1 2 207.277 1.955 50 30 BDEALO C=CCOc1ccc(-n2cc[nH+]c2)cc1CO ZINC000065375274 166424093 /nfs/dbraw/zinc/42/40/93/166424093.db2.gz DBYWOAUVGZNRQO-UHFFFAOYSA-N 1 2 230.267 1.929 50 30 BDEALO C[C@@H]1COCC[N@@H+]1Cc1ccccc1C#N ZINC000035237075 176337202 /nfs/dbraw/zinc/33/72/02/176337202.db2.gz PPZJMSHZZJKRMK-LLVKDONJSA-N 1 2 216.284 1.779 50 30 BDEALO C[C@@H]1COCC[N@H+]1Cc1ccccc1C#N ZINC000035237075 176337204 /nfs/dbraw/zinc/33/72/04/176337204.db2.gz PPZJMSHZZJKRMK-LLVKDONJSA-N 1 2 216.284 1.779 50 30 BDEALO CC(=O)O/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000000290466 642764488 /nfs/dbraw/zinc/76/44/88/642764488.db2.gz LSSWPZRBIOMZAZ-XYOKQWHBSA-N 1 2 206.245 1.650 50 30 BDEALO C=CC[N@H+]1CCC[C@H]1C(=O)Nc1cn(C)nc1C ZINC001529181798 990336895 /nfs/dbraw/zinc/33/68/95/990336895.db2.gz PNTBBKKUVKXJHQ-LBPRGKRZSA-N 1 2 248.330 1.317 50 30 BDEALO C=CC[N@@H+]1CCC[C@H]1C(=O)Nc1cn(C)nc1C ZINC001529181798 990336896 /nfs/dbraw/zinc/33/68/96/990336896.db2.gz PNTBBKKUVKXJHQ-LBPRGKRZSA-N 1 2 248.330 1.317 50 30 BDEALO CC[C@@H](CC#N)NCc1c[nH+]c(N(C)C)n1C ZINC000070144136 398221163 /nfs/dbraw/zinc/22/11/63/398221163.db2.gz NBPMQTPDXZBOHO-JTQLQIEISA-N 1 2 235.335 1.268 50 30 BDEALO CC[C@@H](CC#N)[NH2+]Cc1cnc(N(C)C)n1C ZINC000070144136 398221168 /nfs/dbraw/zinc/22/11/68/398221168.db2.gz NBPMQTPDXZBOHO-JTQLQIEISA-N 1 2 235.335 1.268 50 30 BDEALO C[NH+](C)Cc1cccc(NC(=O)/C=N/O)c1 ZINC000004756449 342751862 /nfs/dbraw/zinc/75/18/62/342751862.db2.gz VWSCSUURNRXFCS-KPKJPENVSA-N 1 2 221.260 1.147 50 30 BDEALO C=C(Br)C[N@H+](C)CCCNC(C)=O ZINC000071910888 342780632 /nfs/dbraw/zinc/78/06/32/342780632.db2.gz YUESEXYNIWFRLN-UHFFFAOYSA-N 1 2 249.152 1.353 50 30 BDEALO C=C(Br)C[N@@H+](C)CCCNC(C)=O ZINC000071910888 342780634 /nfs/dbraw/zinc/78/06/34/342780634.db2.gz YUESEXYNIWFRLN-UHFFFAOYSA-N 1 2 249.152 1.353 50 30 BDEALO N#CC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000026894947 187255077 /nfs/dbraw/zinc/25/50/77/187255077.db2.gz IMCDTSZTCIFXNN-CYBMUJFWSA-N 1 2 216.284 1.801 50 30 BDEALO N#CC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000026894947 187255079 /nfs/dbraw/zinc/25/50/79/187255079.db2.gz IMCDTSZTCIFXNN-CYBMUJFWSA-N 1 2 216.284 1.801 50 30 BDEALO Cn1c[nH+]c(/C=C/c2ccncc2C#N)c1 ZINC000585818740 345991397 /nfs/dbraw/zinc/99/13/97/345991397.db2.gz VFOKMEWBZXSHSM-NSCUHMNNSA-N 1 2 210.240 1.857 50 30 BDEALO N#Cc1ccc(Cn2cc[nH+]c2)c(F)c1 ZINC000019439538 187313235 /nfs/dbraw/zinc/31/32/35/187313235.db2.gz ZHXDWSYDVNFYID-UHFFFAOYSA-N 1 2 201.204 1.942 50 30 BDEALO [NH2+]=C(NOC(=O)c1ccccc1)c1cccnc1 ZINC000018161669 181180922 /nfs/dbraw/zinc/18/09/22/181180922.db2.gz RGGZDIAGXCTSKI-UHFFFAOYSA-N 1 2 241.250 1.559 50 30 BDEALO [NH3+]CCCCCNC(=O)/C(=N\O)c1ccccc1 ZINC000004350250 181375427 /nfs/dbraw/zinc/37/54/27/181375427.db2.gz XKDIDZIEGFKKNB-VBKFSLOCSA-N 1 2 249.314 1.110 50 30 BDEALO CC(C)c1cc(N2CCC[C@@H](C#N)C2)nc(N)[nH+]1 ZINC000091754686 384143185 /nfs/dbraw/zinc/14/31/85/384143185.db2.gz MHSDMNNXGQVORM-JTQLQIEISA-N 1 2 245.330 1.922 50 30 BDEALO C=C(Cl)C[N@H+]1CCSC[C@@H]1CC(=O)OC ZINC000096475974 388819839 /nfs/dbraw/zinc/81/98/39/388819839.db2.gz WUMHNGBVQMQFLR-VIFPVBQESA-N 1 2 249.763 1.719 50 30 BDEALO C=C(Cl)C[N@@H+]1CCSC[C@@H]1CC(=O)OC ZINC000096475974 388819843 /nfs/dbraw/zinc/81/98/43/388819843.db2.gz WUMHNGBVQMQFLR-VIFPVBQESA-N 1 2 249.763 1.719 50 30 BDEALO N#CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000019474562 132325516 /nfs/dbraw/zinc/32/55/16/132325516.db2.gz KTXUJUPSPCFJME-UHFFFAOYSA-N 1 2 215.300 1.722 50 30 BDEALO C=CC[N@@H+](CC(N)=O)Cc1cccc(C#N)c1 ZINC000071842046 166326650 /nfs/dbraw/zinc/32/66/50/166326650.db2.gz MBFKZPHTNFJPSJ-UHFFFAOYSA-N 1 2 229.283 1.032 50 30 BDEALO C=CC[N@H+](CC(N)=O)Cc1cccc(C#N)c1 ZINC000071842046 166326658 /nfs/dbraw/zinc/32/66/58/166326658.db2.gz MBFKZPHTNFJPSJ-UHFFFAOYSA-N 1 2 229.283 1.032 50 30 BDEALO Cc1cccc(NC=C2C(=O)C=C(C)OC2=O)[nH+]1 ZINC000102493841 168090996 /nfs/dbraw/zinc/09/09/96/168090996.db2.gz VYXFGPCTDHDCIE-JXMROGBWSA-N 1 2 244.250 1.716 50 30 BDEALO CCNC(=O)C[N@H+](C)Cc1cc(C#N)ccc1F ZINC000030972221 170054700 /nfs/dbraw/zinc/05/47/00/170054700.db2.gz GANJEDFBEKSMMX-UHFFFAOYSA-N 1 2 249.289 1.265 50 30 BDEALO CCNC(=O)C[N@@H+](C)Cc1cc(C#N)ccc1F ZINC000030972221 170054703 /nfs/dbraw/zinc/05/47/03/170054703.db2.gz GANJEDFBEKSMMX-UHFFFAOYSA-N 1 2 249.289 1.265 50 30 BDEALO COc1ccc(C(N)=[NH+]OC(C)C)cc1 ZINC000079075735 643244516 /nfs/dbraw/zinc/24/45/16/643244516.db2.gz ZOEOHFYXFWXMIS-UHFFFAOYSA-N 1 2 208.261 1.741 50 30 BDEALO C[C@@]([NH3+])(C#N)COc1ccc(F)c(F)c1 ZINC000045213626 343525842 /nfs/dbraw/zinc/52/58/42/343525842.db2.gz OARQYBMWGIPPEQ-SNVBAGLBSA-N 1 2 212.199 1.585 50 30 BDEALO C#CC[N@@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000051688883 187357631 /nfs/dbraw/zinc/35/76/31/187357631.db2.gz MDXIULSSNRTXRT-CYBMUJFWSA-N 1 2 219.259 1.832 50 30 BDEALO C#CC[N@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000051688883 187357633 /nfs/dbraw/zinc/35/76/33/187357633.db2.gz MDXIULSSNRTXRT-CYBMUJFWSA-N 1 2 219.259 1.832 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000020160990 166356459 /nfs/dbraw/zinc/35/64/59/166356459.db2.gz KVBMZLQXUWFXIV-UHFFFAOYSA-N 1 2 248.301 1.770 50 30 BDEALO N#CCC[N@@H+](Cc1ccccn1)C[C@@H]1CCOC1 ZINC000096417880 188017434 /nfs/dbraw/zinc/01/74/34/188017434.db2.gz UADUKNYZKYSQMN-ZDUSSCGKSA-N 1 2 245.326 1.834 50 30 BDEALO N#CCC[N@H+](Cc1ccccn1)C[C@@H]1CCOC1 ZINC000096417880 188017436 /nfs/dbraw/zinc/01/74/36/188017436.db2.gz UADUKNYZKYSQMN-ZDUSSCGKSA-N 1 2 245.326 1.834 50 30 BDEALO C=C(Cl)C[N@H+]1CCC[C@H](NC(=O)OCC)C1 ZINC000047796051 188045800 /nfs/dbraw/zinc/04/58/00/188045800.db2.gz IWLLGBHRNSOEID-JTQLQIEISA-N 1 2 246.738 1.949 50 30 BDEALO C=C(Cl)C[N@@H+]1CCC[C@H](NC(=O)OCC)C1 ZINC000047796051 188045802 /nfs/dbraw/zinc/04/58/02/188045802.db2.gz IWLLGBHRNSOEID-JTQLQIEISA-N 1 2 246.738 1.949 50 30 BDEALO CC(C)[N@H+](CC(N)=O)Cc1ccc(C#N)s1 ZINC000161699805 188047771 /nfs/dbraw/zinc/04/77/71/188047771.db2.gz BFGJEQGEEJNPMH-UHFFFAOYSA-N 1 2 237.328 1.315 50 30 BDEALO CC(C)[N@@H+](CC(N)=O)Cc1ccc(C#N)s1 ZINC000161699805 188047772 /nfs/dbraw/zinc/04/77/72/188047772.db2.gz BFGJEQGEEJNPMH-UHFFFAOYSA-N 1 2 237.328 1.315 50 30 BDEALO C=CCn1cc(C[NH2+]Cc2nnc(C)o2)c(C)n1 ZINC000055568643 353356707 /nfs/dbraw/zinc/35/67/07/353356707.db2.gz SZOLRHVJMXUPQV-UHFFFAOYSA-N 1 2 247.302 1.359 50 30 BDEALO N#Cc1ccccc1C[N@H+]1CCCC[C@@H]1C(N)=O ZINC000040465849 181146180 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C#CC[N@@H+](C)CC(=O)N[C@@H]1CCCC[C@H]1C ZINC000192232241 387355400 /nfs/dbraw/zinc/35/54/00/387355400.db2.gz XRDKHCJIOMNLFH-VXGBXAGGSA-N 1 2 222.332 1.246 50 30 BDEALO C#CC[N@H+](C)CC(=O)N[C@@H]1CCCC[C@H]1C ZINC000192232241 387355402 /nfs/dbraw/zinc/35/54/02/387355402.db2.gz XRDKHCJIOMNLFH-VXGBXAGGSA-N 1 2 222.332 1.246 50 30 BDEALO O=C(NCC[NH+]1CCCCC1)C(F)(F)F ZINC000035999429 387592546 /nfs/dbraw/zinc/59/25/46/387592546.db2.gz HKUVWYASAXGKHD-UHFFFAOYSA-N 1 2 224.226 1.991 50 30 BDEALO N#Cc1ccn(Cc2[nH+]ccn2C(F)F)c1 ZINC000336023559 134056575 /nfs/dbraw/zinc/05/65/75/134056575.db2.gz KAHSQROFHJMXQX-UHFFFAOYSA-N 1 2 222.198 2.000 50 30 BDEALO Cc1cccc(NC=C2C(=O)C=C(C)OC2=O)[nH+]1 ZINC000100856164 168091365 /nfs/dbraw/zinc/09/13/65/168091365.db2.gz VYXFGPCTDHDCIE-YFHOEESVSA-N 1 2 244.250 1.716 50 30 BDEALO CN(C)/C=C1\C[N@H+](Cc2ccccc2)CCC1=O ZINC000072406672 172350557 /nfs/dbraw/zinc/35/05/57/172350557.db2.gz ALNLRGKJASPTJG-SDNWHVSQSA-N 1 2 244.338 1.907 50 30 BDEALO 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[NH2+]=C(NOC(=O)c1ccccc1)c1ccncc1 ZINC000013572092 181181807 /nfs/dbraw/zinc/18/18/07/181181807.db2.gz QXZLQVCGNJNETB-UHFFFAOYSA-N 1 2 241.250 1.559 50 30 BDEALO Oc1ccc(C=NNC2=[NH+]CCCCC2)cc1O ZINC000606375694 372096919 /nfs/dbraw/zinc/09/69/19/372096919.db2.gz LPFNAASVVVTKQI-UHFFFAOYSA-N 1 2 247.298 1.994 50 30 BDEALO C[C@]([NH3+])(C#N)COc1ccc(F)c(F)c1 ZINC000045213623 384383114 /nfs/dbraw/zinc/38/31/14/384383114.db2.gz OARQYBMWGIPPEQ-JTQLQIEISA-N 1 2 212.199 1.585 50 30 BDEALO CN(Cc1ccc(N)[nH+]c1)c1cccc(C#N)n1 ZINC000127118964 384454474 /nfs/dbraw/zinc/45/44/74/384454474.db2.gz DXICGIQMHJPDCV-UHFFFAOYSA-N 1 2 239.282 1.567 50 30 BDEALO C=C(Cl)C[N@@H+](CC)Cc1cnn(C)c1 ZINC000101730651 386763704 /nfs/dbraw/zinc/76/37/04/386763704.db2.gz NPPXAVRFVUVGDE-UHFFFAOYSA-N 1 2 213.712 1.995 50 30 BDEALO C=C(Cl)C[N@H+](CC)Cc1cnn(C)c1 ZINC000101730651 386763708 /nfs/dbraw/zinc/76/37/08/386763708.db2.gz NPPXAVRFVUVGDE-UHFFFAOYSA-N 1 2 213.712 1.995 50 30 BDEALO C#CC[N@@H+](C)CC(=O)N[C@H]1CCCC[C@@H]1C ZINC000192232236 387356234 /nfs/dbraw/zinc/35/62/34/387356234.db2.gz XRDKHCJIOMNLFH-RYUDHWBXSA-N 1 2 222.332 1.246 50 30 BDEALO C#CC[N@H+](C)CC(=O)N[C@H]1CCCC[C@@H]1C ZINC000192232236 387356237 /nfs/dbraw/zinc/35/62/37/387356237.db2.gz XRDKHCJIOMNLFH-RYUDHWBXSA-N 1 2 222.332 1.246 50 30 BDEALO C#CC(C)(C)[N@H+](C)CC(=O)OC(C)(C)C ZINC000170616791 166109981 /nfs/dbraw/zinc/10/99/81/166109981.db2.gz XSTFSKNDEYLHNS-UHFFFAOYSA-N 1 2 211.305 1.672 50 30 BDEALO C#CC(C)(C)[N@@H+](C)CC(=O)OC(C)(C)C ZINC000170616791 166109984 /nfs/dbraw/zinc/10/99/84/166109984.db2.gz XSTFSKNDEYLHNS-UHFFFAOYSA-N 1 2 211.305 1.672 50 30 BDEALO C=CCN(C)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000153740865 166316912 /nfs/dbraw/zinc/31/69/12/166316912.db2.gz KQXPWNPXELRITA-UHFFFAOYSA-N 1 2 248.330 1.475 50 30 BDEALO CC[C@@](C)(C#CC[NH+]1CCOCC1)OC(C)=O ZINC000019594283 171162755 /nfs/dbraw/zinc/16/27/55/171162755.db2.gz YECHVTLCUNZBBX-ZDUSSCGKSA-N 1 2 239.315 1.054 50 30 BDEALO C[N@H+]1C[C@H](C#N)[C@]2(O)c3ccccc3CC[C@H]2C1 ZINC000004502115 173188719 /nfs/dbraw/zinc/18/87/19/173188719.db2.gz NLKVUWURUUEGKV-YDHLFZDLSA-N 1 2 242.322 1.522 50 30 biogenic,in-vitro BDEALO C[N@@H+]1C[C@H](C#N)[C@]2(O)c3ccccc3CC[C@H]2C1 ZINC000004502115 173188722 /nfs/dbraw/zinc/18/87/22/173188722.db2.gz NLKVUWURUUEGKV-YDHLFZDLSA-N 1 2 242.322 1.522 50 30 biogenic,in-vitro BDEALO COc1cc2c(cc1OC)[C@H](CC#N)[NH2+]CC2 ZINC000019418799 175025158 /nfs/dbraw/zinc/02/51/58/175025158.db2.gz UVGYAOQHGGLHHV-NSHDSACASA-N 1 2 232.283 1.804 50 30 BDEALO C[N@H+](CC(=O)NCCC#N)Cc1ccccc1F ZINC000044888992 398144224 /nfs/dbraw/zinc/14/42/24/398144224.db2.gz RFEPBYWYYHTGCZ-UHFFFAOYSA-N 1 2 249.289 1.287 50 30 BDEALO C[N@@H+](CC(=O)NCCC#N)Cc1ccccc1F ZINC000044888992 398144229 /nfs/dbraw/zinc/14/42/29/398144229.db2.gz RFEPBYWYYHTGCZ-UHFFFAOYSA-N 1 2 249.289 1.287 50 30 BDEALO Cc1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000026770637 188283180 /nfs/dbraw/zinc/28/31/80/188283180.db2.gz ZPJZJMSBQVFQNS-UHFFFAOYSA-N 1 2 231.259 1.553 50 30 BDEALO [NH2+]=C(NCc1ccco1)NC(=O)c1ccccc1 ZINC000015978505 181179701 /nfs/dbraw/zinc/17/97/01/181179701.db2.gz MCSITUVFCIPKPG-UHFFFAOYSA-N 1 2 243.266 1.524 50 30 BDEALO C/[NH+]=C(/NC(=S)N(C)C)c1ccccc1 ZINC000004160008 372154919 /nfs/dbraw/zinc/15/49/19/372154919.db2.gz QWWCEYOPFDUQPY-UHFFFAOYSA-N 1 2 221.329 1.499 50 30 BDEALO C=CCn1c2ccccc2[nH+]c1NCCO ZINC000009434666 374131398 /nfs/dbraw/zinc/13/13/98/374131398.db2.gz YOEFAFNUTMWTPI-UHFFFAOYSA-N 1 2 217.272 1.627 50 30 BDEALO C#CC[NH+]1CCN(CCOc2ccccc2)CC1 ZINC000060463103 384063622 /nfs/dbraw/zinc/06/36/22/384063622.db2.gz MSVJDYJTNVMKAC-UHFFFAOYSA-N 1 2 244.338 1.316 50 30 BDEALO CCN(CC)c1ccc(/C(N)=[NH+]/O)cc1 ZINC000019865639 384546242 /nfs/dbraw/zinc/54/62/42/384546242.db2.gz SLEXXGNIJIOVBG-UHFFFAOYSA-N 1 2 207.277 1.627 50 30 BDEALO CCN=C1NC(=[NH+]CC)c2ccccc21 ZINC000006178900 385072329 /nfs/dbraw/zinc/07/23/29/385072329.db2.gz XDFLAJDLFRUUPX-UHFFFAOYSA-N 1 2 201.273 1.823 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2ccncc2)CC1 ZINC000020161001 166356383 /nfs/dbraw/zinc/35/63/83/166356383.db2.gz AXKOQRDAFCBGNS-UHFFFAOYSA-N 1 2 231.299 1.025 50 30 BDEALO CC[C@@H]1C[N@H+](CCC#N)[C@H](CC)CN1CCC#N ZINC000077318758 171078135 /nfs/dbraw/zinc/07/81/35/171078135.db2.gz RZTFVOGRPPFKHB-ZIAGYGMSSA-N 1 2 248.374 1.989 50 30 BDEALO CC[C@@H]1C[N@@H+](CCC#N)[C@H](CC)CN1CCC#N ZINC000077318758 171078137 /nfs/dbraw/zinc/07/81/37/171078137.db2.gz RZTFVOGRPPFKHB-ZIAGYGMSSA-N 1 2 248.374 1.989 50 30 BDEALO C[N@@H+]1CCc2nc3sc(C#N)c(N)c3cc2C1 ZINC000020661111 173174604 /nfs/dbraw/zinc/17/46/04/173174604.db2.gz LQOHZCCLCRXXQV-UHFFFAOYSA-N 1 2 244.323 1.738 50 30 BDEALO C[N@H+]1CCc2nc3sc(C#N)c(N)c3cc2C1 ZINC000020661111 173174605 /nfs/dbraw/zinc/17/46/05/173174605.db2.gz LQOHZCCLCRXXQV-UHFFFAOYSA-N 1 2 244.323 1.738 50 30 BDEALO C[N@H+]1C[C@H](C#N)[C@]2(O)c3ccccc3CC[C@@H]2C1 ZINC000013151250 173189950 /nfs/dbraw/zinc/18/99/50/173189950.db2.gz NLKVUWURUUEGKV-IPYPFGDCSA-N 1 2 242.322 1.522 50 30 biogenic,in-vitro BDEALO C[N@@H+]1C[C@H](C#N)[C@]2(O)c3ccccc3CC[C@@H]2C1 ZINC000013151250 173189951 /nfs/dbraw/zinc/18/99/51/173189951.db2.gz NLKVUWURUUEGKV-IPYPFGDCSA-N 1 2 242.322 1.522 50 30 biogenic,in-vitro BDEALO Cc1cc(C[N@H+](C)C[C@H]2C[C@H]2C#N)no1 ZINC000888096453 635370578 /nfs/dbraw/zinc/37/05/78/635370578.db2.gz VPBQZCOGPVPRNP-VHSXEESVSA-N 1 2 205.261 1.575 50 30 BDEALO Cc1cc(C[N@@H+](C)C[C@H]2C[C@H]2C#N)no1 ZINC000888096453 635370586 /nfs/dbraw/zinc/37/05/86/635370586.db2.gz VPBQZCOGPVPRNP-VHSXEESVSA-N 1 2 205.261 1.575 50 30 BDEALO N#Cc1ccc(C=[NH+]CCN2CCNC2=O)cc1 ZINC000004371442 342747258 /nfs/dbraw/zinc/74/72/58/342747258.db2.gz WSCZCKSREICHAV-XNTDXEJSSA-N 1 2 242.282 1.002 50 30 BDEALO CC#CC[N@H+](CCS(C)(=O)=O)C(C)(C)C ZINC000089914010 188318201 /nfs/dbraw/zinc/31/82/01/188318201.db2.gz SBYXDQVTLCGRAW-UHFFFAOYSA-N 1 2 231.361 1.155 50 30 BDEALO CC#CC[N@@H+](CCS(C)(=O)=O)C(C)(C)C ZINC000089914010 188318203 /nfs/dbraw/zinc/31/82/03/188318203.db2.gz SBYXDQVTLCGRAW-UHFFFAOYSA-N 1 2 231.361 1.155 50 30 BDEALO N#C[C@@H](C[NH+]1CCCC1)[C@@H](O)c1ccccn1 ZINC000058159395 181053982 /nfs/dbraw/zinc/05/39/82/181053982.db2.gz OFHWHGXMMUOASM-WCQYABFASA-N 1 2 231.299 1.351 50 30 BDEALO N#C[C@@H](C[NH+]1CCCCC1)[C@H](O)c1ccncc1 ZINC000058159406 181054786 /nfs/dbraw/zinc/05/47/86/181054786.db2.gz QKFZJZAHLCIWJM-UONOGXRCSA-N 1 2 245.326 1.741 50 30 BDEALO CCOC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C#N)cc1 ZINC000065533831 361590996 /nfs/dbraw/zinc/59/09/96/361590996.db2.gz NIVLEIKPUPXHQP-LLVKDONJSA-N 1 2 246.310 1.942 50 30 BDEALO CCOC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000065533831 361591001 /nfs/dbraw/zinc/59/10/01/361591001.db2.gz NIVLEIKPUPXHQP-LLVKDONJSA-N 1 2 246.310 1.942 50 30 BDEALO c1ccc(CN2CC[NH+](C[C@H]3CO3)CC2)cc1 ZINC000019276755 183398334 /nfs/dbraw/zinc/39/83/34/183398334.db2.gz BMBBIQDCHKBYNH-AWEZNQCLSA-N 1 2 232.327 1.203 50 30 BDEALO C#CC[N@H+]1CCN(C(=O)OC(C)(C)C)C[C@H]1C ZINC000109335466 384361986 /nfs/dbraw/zinc/36/19/86/384361986.db2.gz FLDPJIVKCQYTRU-LLVKDONJSA-N 1 2 238.331 1.561 50 30 BDEALO C#CC[N@@H+]1CCN(C(=O)OC(C)(C)C)C[C@H]1C ZINC000109335466 384361992 /nfs/dbraw/zinc/36/19/92/384361992.db2.gz FLDPJIVKCQYTRU-LLVKDONJSA-N 1 2 238.331 1.561 50 30 BDEALO CN(Cc1cc(C#N)cs1)Cc1[nH+]ccn1C ZINC000097139023 384379302 /nfs/dbraw/zinc/37/93/02/384379302.db2.gz ZHCZMDPXLZWEHE-UHFFFAOYSA-N 1 2 246.339 1.985 50 30 BDEALO N#Cc1ccc(C[N@@H+]2CCCC3(C2)OCCO3)o1 ZINC000097139091 384379486 /nfs/dbraw/zinc/37/94/86/384379486.db2.gz ODTVZPSPJQOVRO-UHFFFAOYSA-N 1 2 248.282 1.490 50 30 BDEALO N#Cc1ccc(C[N@H+]2CCCC3(C2)OCCO3)o1 ZINC000097139091 384379488 /nfs/dbraw/zinc/37/94/88/384379488.db2.gz ODTVZPSPJQOVRO-UHFFFAOYSA-N 1 2 248.282 1.490 50 30 BDEALO C[N@H+](CCC#N)[C@H](CCO)c1ccccc1 ZINC000075898134 388364522 /nfs/dbraw/zinc/36/45/22/388364522.db2.gz IVOVQVSEHJSBTF-CYBMUJFWSA-N 1 2 218.300 1.956 50 30 BDEALO C[N@@H+](CCC#N)[C@H](CCO)c1ccccc1 ZINC000075898134 388364525 /nfs/dbraw/zinc/36/45/25/388364525.db2.gz IVOVQVSEHJSBTF-CYBMUJFWSA-N 1 2 218.300 1.956 50 30 BDEALO Cc1cnn(C2C[NH+](CCCC#N)C2)c1 ZINC000069571695 388420715 /nfs/dbraw/zinc/42/07/15/388420715.db2.gz GTBSKILQHAWIQB-UHFFFAOYSA-N 1 2 204.277 1.352 50 30 BDEALO C=CCN1CC[NH+](Cc2ccccn2)CC1 ZINC000054187514 166355572 /nfs/dbraw/zinc/35/55/72/166355572.db2.gz HAMMHBKBZXNWML-UHFFFAOYSA-N 1 2 217.316 1.385 50 30 BDEALO CN(C)/C=N/C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000004002548 172352634 /nfs/dbraw/zinc/35/26/34/172352634.db2.gz LHDHUNJWDQJWBU-XNTDXEJSSA-N 1 2 242.282 1.602 50 30 BDEALO C[C@@H]1C[N@H+](Cc2ccccc2C#N)CCO1 ZINC000019426495 176307326 /nfs/dbraw/zinc/30/73/26/176307326.db2.gz WOKSLUKXNBAJJQ-LLVKDONJSA-N 1 2 216.284 1.779 50 30 BDEALO C[C@@H]1C[N@@H+](Cc2ccccc2C#N)CCO1 ZINC000019426495 176307328 /nfs/dbraw/zinc/30/73/28/176307328.db2.gz WOKSLUKXNBAJJQ-LLVKDONJSA-N 1 2 216.284 1.779 50 30 BDEALO COC(=O)[C@]12CCC[C@@H]1C[N@@H+]([C@H](C)C#N)C2 ZINC000108467970 490141441 /nfs/dbraw/zinc/14/14/41/490141441.db2.gz CZRQXPFTFPLDRQ-FOGDFJRCSA-N 1 2 222.288 1.174 50 30 BDEALO COC(=O)[C@]12CCC[C@@H]1C[N@H+]([C@H](C)C#N)C2 ZINC000108467970 490141444 /nfs/dbraw/zinc/14/14/44/490141444.db2.gz CZRQXPFTFPLDRQ-FOGDFJRCSA-N 1 2 222.288 1.174 50 30 BDEALO N#Cc1ccc(C(=O)NCCn2cc[nH+]c2)cc1 ZINC000041816226 181100676 /nfs/dbraw/zinc/10/06/76/181100676.db2.gz MJKJVFLOFBXSHI-UHFFFAOYSA-N 1 2 240.266 1.185 50 30 BDEALO [NH2+]=C(NOC(=O)C1CCCCC1)c1ccncc1 ZINC000018251040 181180965 /nfs/dbraw/zinc/18/09/65/181180965.db2.gz JNOCFJKSPXZFOI-UHFFFAOYSA-N 1 2 247.298 1.825 50 30 BDEALO C=CCn1nc(C(=O)OCC)c2c1CC[N@@H+](C)C2 ZINC000014753256 355870941 /nfs/dbraw/zinc/87/09/41/355870941.db2.gz CTDNQHPOPBIZON-UHFFFAOYSA-N 1 2 249.314 1.234 50 30 BDEALO C=CCn1nc(C(=O)OCC)c2c1CC[N@H+](C)C2 ZINC000014753256 355870945 /nfs/dbraw/zinc/87/09/45/355870945.db2.gz CTDNQHPOPBIZON-UHFFFAOYSA-N 1 2 249.314 1.234 50 30 BDEALO COC(=O)C(C)(C)[N@H+](C)Cc1ccnc(C#N)c1 ZINC000610993608 358422643 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166360778 /nfs/dbraw/zinc/36/07/78/166360778.db2.gz KSQUQNIHYOGMRU-LLVKDONJSA-N 1 2 249.310 1.739 50 30 BDEALO C[NH+]1CCN(/C=C/C(=O)c2ccccc2O)CC1 ZINC000071774005 173064601 /nfs/dbraw/zinc/06/46/01/173064601.db2.gz OWWCRHBQHAHABG-VOTSOKGWSA-N 1 2 246.310 1.336 50 30 BDEALO C[N@H+]1C[C@@H](C#N)[C@@]2(O)c3ccccc3CC[C@H]2C1 ZINC000004512293 173179606 /nfs/dbraw/zinc/17/96/06/173179606.db2.gz NLKVUWURUUEGKV-GZBFAFLISA-N 1 2 242.322 1.522 50 30 BDEALO C[N@@H+]1C[C@@H](C#N)[C@@]2(O)c3ccccc3CC[C@H]2C1 ZINC000004512293 173179607 /nfs/dbraw/zinc/17/96/07/173179607.db2.gz NLKVUWURUUEGKV-GZBFAFLISA-N 1 2 242.322 1.522 50 30 BDEALO C[N@@H+]1C[C@H]2CCc3ccccc3[C@]2(O)[C@H](C#N)C1 ZINC000004512294 173180081 /nfs/dbraw/zinc/18/00/81/173180081.db2.gz NLKVUWURUUEGKV-UMVBOHGHSA-N 1 2 242.322 1.522 50 30 BDEALO C[N@H+]1C[C@H]2CCc3ccccc3[C@]2(O)[C@H](C#N)C1 ZINC000004512294 173180083 /nfs/dbraw/zinc/18/00/83/173180083.db2.gz NLKVUWURUUEGKV-UMVBOHGHSA-N 1 2 242.322 1.522 50 30 BDEALO C=CC[C@@]1(CO)CCCN(c2cc[nH+]c(C)n2)C1 ZINC000091872604 534323591 /nfs/dbraw/zinc/32/35/91/534323591.db2.gz JSUOVAQZKHMTMS-CQSZACIVSA-N 1 2 247.342 1.940 50 30 BDEALO CN(C)c1cccc(Cn2ccnc2C#N)[nH+]1 ZINC000952881068 974063508 /nfs/dbraw/zinc/06/35/08/974063508.db2.gz YEIUXPPGJTUHJH-UHFFFAOYSA-N 1 2 227.271 1.264 50 30 BDEALO C#CC[N@@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000051688881 166172094 /nfs/dbraw/zinc/17/20/94/166172094.db2.gz MDXIULSSNRTXRT-ZDUSSCGKSA-N 1 2 219.259 1.832 50 30 BDEALO C#CC[N@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000051688881 166172096 /nfs/dbraw/zinc/17/20/96/166172096.db2.gz MDXIULSSNRTXRT-ZDUSSCGKSA-N 1 2 219.259 1.832 50 30 BDEALO Cc1c[nH]c(C[NH+]2CCC(C)(C#N)CC2)n1 ZINC000600148968 342691306 /nfs/dbraw/zinc/69/13/06/342691306.db2.gz VSUFKQIEMQITLL-UHFFFAOYSA-N 1 2 218.304 1.844 50 30 BDEALO O=C(ONc1ccccc1)C1=CC=C[NH+]=CN1 ZINC000137113664 351309488 /nfs/dbraw/zinc/30/94/88/351309488.db2.gz KVOTXTLCGXSHAE-UHFFFAOYSA-N 1 2 229.239 1.586 50 30 BDEALO N#Cc1ccccc1OCC[NH+]1CCOCC1 ZINC000019832914 181149447 /nfs/dbraw/zinc/14/94/47/181149447.db2.gz XTWXLNMTIZTACP-UHFFFAOYSA-N 1 2 232.283 1.269 50 30 BDEALO CNc1ccc(Nc2cnc(C#N)cn2)c[nH+]1 ZINC000097377609 384182878 /nfs/dbraw/zinc/18/28/78/384182878.db2.gz QZVGVXCEXJYYJT-UHFFFAOYSA-N 1 2 226.243 1.529 50 30 BDEALO O=[N+]([O-])c1ccc(/C(=N\O)n2cc[nH+]c2)cc1 ZINC000103557763 387475103 /nfs/dbraw/zinc/47/51/03/387475103.db2.gz SYRZBGJFQWYDOP-ZRDIBKRKSA-N 1 2 232.199 1.475 50 30 BDEALO Cc1cc(N2CCC(=O)CC2)c(C#N)c(C)[nH+]1 ZINC000095967044 388795855 /nfs/dbraw/zinc/79/58/55/388795855.db2.gz UOYSBBSUSOAXGU-UHFFFAOYSA-N 1 2 229.283 1.739 50 30 BDEALO N#CC[N@H+]1CCC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000253099951 135122002 /nfs/dbraw/zinc/12/20/02/135122002.db2.gz VTODMRVSKVQITH-IJLUTSLNSA-N 1 2 208.305 1.525 50 30 BDEALO N#CC[N@@H+]1CCC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000253099951 135122004 /nfs/dbraw/zinc/12/20/04/135122004.db2.gz VTODMRVSKVQITH-IJLUTSLNSA-N 1 2 208.305 1.525 50 30 BDEALO C#CCNC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012535470 166185400 /nfs/dbraw/zinc/18/54/00/166185400.db2.gz FAIXOWMIWJOGJN-UHFFFAOYSA-N 1 2 225.251 1.235 50 30 BDEALO C=CC[NH+]1CCN(C(=O)C2CCCC2)CC1 ZINC000020160876 166356233 /nfs/dbraw/zinc/35/62/33/166356233.db2.gz PCEFVOPHLNLGMZ-UHFFFAOYSA-N 1 2 222.332 1.507 50 30 BDEALO CCOC(=O)c1cnc(/[NH+]=C/N(C)C)s1 ZINC000018085059 170301473 /nfs/dbraw/zinc/30/14/73/170301473.db2.gz TZFNNSZFCMQSGT-IZZDOVSWSA-N 1 2 227.289 1.541 50 30 BDEALO CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000019431604 173087538 /nfs/dbraw/zinc/08/75/38/173087538.db2.gz IVSYNRMJMLDSIB-UHFFFAOYSA-N 1 2 215.300 1.306 50 30 in-vitro BDEALO COC(=O)[C@H](/C=[NH+]\Cc1ccccc1)[C@@H](C)O ZINC000102319637 323238140 /nfs/dbraw/zinc/23/81/40/323238140.db2.gz OFNMIRBEECJQRU-JLYGRIHLSA-N 1 2 235.283 1.427 50 30 BDEALO CNC(Nc1cc(C)c(C)cc1C)=[NH+]N ZINC000003045834 342730109 /nfs/dbraw/zinc/73/01/09/342730109.db2.gz LTSGCDWZJKTKCG-UHFFFAOYSA-N 1 2 206.293 1.282 50 30 BDEALO C[N@H+](CCC#N)C[C@@H]1Cc2ccccc2O1 ZINC000019586076 342952099 /nfs/dbraw/zinc/95/20/99/342952099.db2.gz INXRVEKNXIXFOW-LBPRGKRZSA-N 1 2 216.284 1.836 50 30 BDEALO C[N@@H+](CCC#N)C[C@@H]1Cc2ccccc2O1 ZINC000019586076 342952101 /nfs/dbraw/zinc/95/21/01/342952101.db2.gz INXRVEKNXIXFOW-LBPRGKRZSA-N 1 2 216.284 1.836 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2cccnc2)CC1 ZINC000012343756 166356478 /nfs/dbraw/zinc/35/64/78/166356478.db2.gz VSUMQWFNWHEZNK-UHFFFAOYSA-N 1 2 231.299 1.025 50 30 BDEALO N#C[C@H](C(=O)C[NH+]1CCCC1)c1ccccc1 ZINC000003214897 181062381 /nfs/dbraw/zinc/06/23/81/181062381.db2.gz MIQBODALSIZJJE-ZDUSSCGKSA-N 1 2 228.295 1.959 50 30 BDEALO N#Cc1ccc(C[NH+]2CCC(=O)CC2)cc1 ZINC000019516226 181102815 /nfs/dbraw/zinc/10/28/15/181102815.db2.gz IEQBRFVCIRGZLX-UHFFFAOYSA-N 1 2 214.268 1.723 50 30 BDEALO N#Cc1ccccc1C[N@H+]1CCCC[C@H]1C(N)=O ZINC000040465850 181144945 /nfs/dbraw/zinc/14/49/45/181144945.db2.gz RMPOKWFBVZIZLV-ZDUSSCGKSA-N 1 2 243.310 1.398 50 30 BDEALO N#Cc1ccccc1C[N@@H+]1CCCC[C@H]1C(N)=O ZINC000040465850 181144946 /nfs/dbraw/zinc/14/49/46/181144946.db2.gz RMPOKWFBVZIZLV-ZDUSSCGKSA-N 1 2 243.310 1.398 50 30 BDEALO C#CC[N@@H+](C)CC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000192232246 387355949 /nfs/dbraw/zinc/35/59/49/387355949.db2.gz XRDKHCJIOMNLFH-NWDGAFQWSA-N 1 2 222.332 1.246 50 30 BDEALO C#CC[N@H+](C)CC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000192232246 387355952 /nfs/dbraw/zinc/35/59/52/387355952.db2.gz XRDKHCJIOMNLFH-NWDGAFQWSA-N 1 2 222.332 1.246 50 30 BDEALO C#CC[N@@H+](C)CC(=O)NCc1ccccc1C ZINC000192235070 387358400 /nfs/dbraw/zinc/35/84/00/387358400.db2.gz NCDUFGCNWQMSQA-UHFFFAOYSA-N 1 2 230.311 1.176 50 30 BDEALO C#CC[N@H+](C)CC(=O)NCc1ccccc1C ZINC000192235070 387358407 /nfs/dbraw/zinc/35/84/07/387358407.db2.gz NCDUFGCNWQMSQA-UHFFFAOYSA-N 1 2 230.311 1.176 50 30 BDEALO Cn1cc([C@@H]2CCC[N@@H+]2CCC#N)cn1 ZINC000071797357 388446154 /nfs/dbraw/zinc/44/61/54/388446154.db2.gz UNTHIEDEIKRCDQ-NSHDSACASA-N 1 2 204.277 1.471 50 30 BDEALO Cn1cc([C@@H]2CCC[N@H+]2CCC#N)cn1 ZINC000071797357 388446155 /nfs/dbraw/zinc/44/61/55/388446155.db2.gz UNTHIEDEIKRCDQ-NSHDSACASA-N 1 2 204.277 1.471 50 30 BDEALO C=CC[N@@H+](CC(N)=O)Cc1ccc(Cl)s1 ZINC000015292903 166326366 /nfs/dbraw/zinc/32/63/66/166326366.db2.gz DCEHZIUCXNEECH-UHFFFAOYSA-N 1 2 244.747 1.875 50 30 BDEALO C=CC[N@H+](CC(N)=O)Cc1ccc(Cl)s1 ZINC000015292903 166326368 /nfs/dbraw/zinc/32/63/68/166326368.db2.gz DCEHZIUCXNEECH-UHFFFAOYSA-N 1 2 244.747 1.875 50 30 BDEALO C=CCN(Cc1[nH]cc[nH+]1)Cc1ccccn1 ZINC000065410310 166345677 /nfs/dbraw/zinc/34/56/77/166345677.db2.gz KBYTVHZBBZEWPV-UHFFFAOYSA-N 1 2 228.299 1.993 50 30 BDEALO C=CCNC(=O)Cc1cn2ccccc2[nH+]1 ZINC000041287773 166373766 /nfs/dbraw/zinc/37/37/66/166373766.db2.gz XFTRTDKUWDJJPQ-UHFFFAOYSA-N 1 2 215.256 1.179 50 30 BDEALO C=C(Cl)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040466101 534437614 /nfs/dbraw/zinc/43/76/14/534437614.db2.gz QSENBIAQIJTUDI-UHFFFAOYSA-N 1 2 237.734 1.956 50 30 BDEALO Cc1ccc(C[NH+]2CC(O)(CC#N)C2)s1 ZINC000225567032 178564246 /nfs/dbraw/zinc/56/42/46/178564246.db2.gz OHKAAGKFSMQLIR-UHFFFAOYSA-N 1 2 222.313 1.517 50 30 BDEALO N#Cc1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000023245572 344244596 /nfs/dbraw/zinc/24/45/96/344244596.db2.gz WWJXPYOQIWGJIS-UHFFFAOYSA-N 1 2 214.184 1.652 50 30 BDEALO N#Cc1cccnc1N1CC[NH+](CCF)CC1 ZINC000402633203 345376066 /nfs/dbraw/zinc/37/60/66/345376066.db2.gz BABKJWWYPCRDIY-UHFFFAOYSA-N 1 2 234.278 1.045 50 30 BDEALO N#C[C@@H](C(=O)C[NH+]1CCCC1)c1ccccc1 ZINC000003214896 181053997 /nfs/dbraw/zinc/05/39/97/181053997.db2.gz MIQBODALSIZJJE-CYBMUJFWSA-N 1 2 228.295 1.959 50 30 BDEALO N/N=C(C(=[NH+]/N)/c1ccccc1)\c1ccccc1 ZINC000095617086 181185574 /nfs/dbraw/zinc/18/55/74/181185574.db2.gz ZWPOAAKGAFHAEX-HBKJEHTGSA-N 1 2 238.294 1.712 50 30 BDEALO C[NH+](C)C[C@H](C#N)[C@@H](O)c1ccccc1 ZINC000020283225 384609642 /nfs/dbraw/zinc/60/96/42/384609642.db2.gz WCZVTQMRUOZDCR-RYUDHWBXSA-N 1 2 204.273 1.421 50 30 BDEALO Cc1ccc(OCC#CC[NH+]2CCOCC2)cc1 ZINC000016624207 386303935 /nfs/dbraw/zinc/30/39/35/386303935.db2.gz BZBOEUPYHBDZJE-UHFFFAOYSA-N 1 2 245.322 1.709 50 30 BDEALO C=C(Cl)C[N@H+]1CCC[C@@H](NC(=O)OCC)C1 ZINC000047796050 386989052 /nfs/dbraw/zinc/98/90/52/386989052.db2.gz IWLLGBHRNSOEID-SNVBAGLBSA-N 1 2 246.738 1.949 50 30 BDEALO C=C(Cl)C[N@@H+]1CCC[C@@H](NC(=O)OCC)C1 ZINC000047796050 386989056 /nfs/dbraw/zinc/98/90/56/386989056.db2.gz IWLLGBHRNSOEID-SNVBAGLBSA-N 1 2 246.738 1.949 50 30 BDEALO C=C1CCCN(c2cc(N(C)C)[nH+]cn2)C1 ZINC000575606056 387391623 /nfs/dbraw/zinc/39/16/23/387391623.db2.gz ABPXCRITVLJKMH-UHFFFAOYSA-N 1 2 218.304 1.699 50 30 BDEALO C=C1CCCN(c2cc(N(C)C)nc[nH+]2)C1 ZINC000575606056 387391628 /nfs/dbraw/zinc/39/16/28/387391628.db2.gz ABPXCRITVLJKMH-UHFFFAOYSA-N 1 2 218.304 1.699 50 30 BDEALO C=C(C)C[N@@H+]1CCNC(=O)[C@H]1c1ccccc1 ZINC000156298193 387951437 /nfs/dbraw/zinc/95/14/37/387951437.db2.gz BMVMTDWJTXATKH-CYBMUJFWSA-N 1 2 230.311 1.736 50 30 BDEALO C=C(C)C[N@H+]1CCNC(=O)[C@H]1c1ccccc1 ZINC000156298193 387951441 /nfs/dbraw/zinc/95/14/41/387951441.db2.gz BMVMTDWJTXATKH-CYBMUJFWSA-N 1 2 230.311 1.736 50 30 BDEALO C#CC[N@@H+](C)CC(=O)N[C@@H](C)c1ccccc1 ZINC000170611958 388247059 /nfs/dbraw/zinc/24/70/59/388247059.db2.gz OSZBLGFEOBWOQN-LBPRGKRZSA-N 1 2 230.311 1.429 50 30 BDEALO C#CC[N@H+](C)CC(=O)N[C@@H](C)c1ccccc1 ZINC000170611958 388247062 /nfs/dbraw/zinc/24/70/62/388247062.db2.gz OSZBLGFEOBWOQN-LBPRGKRZSA-N 1 2 230.311 1.429 50 30 BDEALO C=C(C)CN(CC)c1[nH+]cnc2c1cnn2C ZINC000095948700 388793571 /nfs/dbraw/zinc/79/35/71/388793571.db2.gz NOUFGBCMDAQZFQ-UHFFFAOYSA-N 1 2 231.303 1.766 50 30 BDEALO C(=N/CC/[NH+]=C\c1ccc[nH]1)\c1ccc[nH]1 ZINC000109658869 409527347 /nfs/dbraw/zinc/52/73/47/409527347.db2.gz IBAMNWFUSINWKG-ZKLMZBBOSA-N 1 2 214.272 1.881 50 30 BDEALO C(=[NH+]/CC/N=C\c1ccc[nH]1)\c1ccc[nH]1 ZINC000109658869 409527357 /nfs/dbraw/zinc/52/73/57/409527357.db2.gz IBAMNWFUSINWKG-ZKLMZBBOSA-N 1 2 214.272 1.881 50 30 BDEALO C(#CC[NH+]1CCOCC1)COCc1ccccc1 ZINC000019372703 166226048 /nfs/dbraw/zinc/22/60/48/166226048.db2.gz MYZZKCILEIFAIR-UHFFFAOYSA-N 1 2 245.322 1.539 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000055562747 166355395 /nfs/dbraw/zinc/35/53/95/166355395.db2.gz ZIXDQOXONXHMTF-UHFFFAOYSA-N 1 2 244.338 1.939 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2ccccc2C)CC1 ZINC000055060316 166356370 /nfs/dbraw/zinc/35/63/70/166356370.db2.gz LZQBOLHWKUMCBS-UHFFFAOYSA-N 1 2 244.338 1.939 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000059880428 166356844 /nfs/dbraw/zinc/35/68/44/166356844.db2.gz AKXSCYJADDQULG-UHFFFAOYSA-N 1 2 248.301 1.770 50 30 BDEALO CCc1nnc(NC(=O)C[NH+]2CCCC2)s1 ZINC000020213817 172045673 /nfs/dbraw/zinc/04/56/73/172045673.db2.gz CIAJVBLKLZMLKX-UHFFFAOYSA-N 1 2 240.332 1.784 50 30 BDEALO C[C@H]1C[N@H+](Cc2ccccc2C#N)CCO1 ZINC000019426497 177266627 /nfs/dbraw/zinc/26/66/27/177266627.db2.gz WOKSLUKXNBAJJQ-NSHDSACASA-N 1 2 216.284 1.779 50 30 BDEALO C[C@H]1C[N@@H+](Cc2ccccc2C#N)CCO1 ZINC000019426497 177266628 /nfs/dbraw/zinc/26/66/28/177266628.db2.gz WOKSLUKXNBAJJQ-NSHDSACASA-N 1 2 216.284 1.779 50 30 BDEALO N#Cc1cnn(Cc2[nH+]ccn2C(F)F)c1 ZINC000335569312 488164929 /nfs/dbraw/zinc/16/49/29/488164929.db2.gz UFBXYPVARBHYJJ-UHFFFAOYSA-N 1 2 223.186 1.395 50 30 BDEALO CC(C)(C)OC(=O)N1CCC[C@]([NH3+])(C#N)C1 ZINC000084193656 518808869 /nfs/dbraw/zinc/80/88/69/518808869.db2.gz IKNNCAWTKRMFSG-NSHDSACASA-N 1 2 225.292 1.238 50 30 BDEALO COC(=O)[C@]12CCC[C@@H]1C[N@@H+]([C@@H](C)C#N)C2 ZINC000108467968 490141397 /nfs/dbraw/zinc/14/13/97/490141397.db2.gz CZRQXPFTFPLDRQ-UMNHJUIQSA-N 1 2 222.288 1.174 50 30 BDEALO COC(=O)[C@]12CCC[C@@H]1C[N@H+]([C@@H](C)C#N)C2 ZINC000108467968 490141402 /nfs/dbraw/zinc/14/14/02/490141402.db2.gz CZRQXPFTFPLDRQ-UMNHJUIQSA-N 1 2 222.288 1.174 50 30 BDEALO C=CC[N@H+]1CCC[C@@H]1c1noc(CC)n1 ZINC000072279308 166355530 /nfs/dbraw/zinc/35/55/30/166355530.db2.gz CAYGOZLJMVRHSU-SECBINFHSA-N 1 2 207.277 1.955 50 30 BDEALO C=CC[N@@H+]1CCC[C@@H]1c1noc(CC)n1 ZINC000072279308 166355532 /nfs/dbraw/zinc/35/55/32/166355532.db2.gz CAYGOZLJMVRHSU-SECBINFHSA-N 1 2 207.277 1.955 50 30 BDEALO N#CC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000026894950 181046447 /nfs/dbraw/zinc/04/64/47/181046447.db2.gz IMCDTSZTCIFXNN-ZDUSSCGKSA-N 1 2 216.284 1.801 50 30 BDEALO N#CC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000026894950 181046450 /nfs/dbraw/zinc/04/64/50/181046450.db2.gz IMCDTSZTCIFXNN-ZDUSSCGKSA-N 1 2 216.284 1.801 50 30 BDEALO N#C[C@H](C[NH+]1CCCC1)[C@H](O)c1ccccn1 ZINC000058159394 181063931 /nfs/dbraw/zinc/06/39/31/181063931.db2.gz OFHWHGXMMUOASM-YPMHNXCESA-N 1 2 231.299 1.351 50 30 BDEALO N#Cc1ccc(NC(=O)CCn2cc[nH+]c2)cc1 ZINC000019847092 181118485 /nfs/dbraw/zinc/11/84/85/181118485.db2.gz VFSXXLDQGYHZBF-UHFFFAOYSA-N 1 2 240.266 1.784 50 30 BDEALO NC(=[NH2+])NN=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000001410737 181188677 /nfs/dbraw/zinc/18/86/77/181188677.db2.gz OKTWYVXMCLQCIC-QLKAYGNNSA-N 1 2 247.085 1.516 50 30 BDEALO O=C(N/C=N/O)c1ccccc1-n1cc[nH+]c1 ZINC000015953983 182076793 /nfs/dbraw/zinc/07/67/93/182076793.db2.gz SHPRDCQHXBUNMJ-UHFFFAOYSA-N 1 2 230.227 1.020 50 30 BDEALO c1ccc(CN2CC[NH+](C[C@@H]3CO3)CC2)cc1 ZINC000019276752 183398161 /nfs/dbraw/zinc/39/81/61/183398161.db2.gz BMBBIQDCHKBYNH-CQSZACIVSA-N 1 2 232.327 1.203 50 30 BDEALO O/N=C/c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000012505738 384323015 /nfs/dbraw/zinc/32/30/15/384323015.db2.gz VYGDSWUOSFKTKA-AWNIVKPZSA-N 1 2 205.192 1.820 50 30 BDEALO N#Cc1cc(F)ccc1C[N@H+]1CC[C@@H](O)C1 ZINC000070849712 384355077 /nfs/dbraw/zinc/35/50/77/384355077.db2.gz CORIOMUKRBIBSL-GFCCVEGCSA-N 1 2 220.247 1.264 50 30 BDEALO N#Cc1cc(F)ccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000070849712 384355086 /nfs/dbraw/zinc/35/50/86/384355086.db2.gz CORIOMUKRBIBSL-GFCCVEGCSA-N 1 2 220.247 1.264 50 30 BDEALO Cc1cc(C)cc(CO[NH+]=C(N)CCO)c1 ZINC000136064362 384479692 /nfs/dbraw/zinc/47/96/92/384479692.db2.gz ZKMMYQLQYMCMTP-UHFFFAOYSA-N 1 2 222.288 1.475 50 30 BDEALO C/[NH+]=C/c1cc2cc(OC)ccc2[nH]c1=O ZINC000001796335 387792579 /nfs/dbraw/zinc/79/25/79/387792579.db2.gz YZDIIMWWGNUGMC-NTUHNPAUSA-N 1 2 216.240 1.585 50 30 biogenic BDEALO CC(C)[N@H+](CC(N)=O)Cc1ccccc1C#N ZINC000071845364 388446749 /nfs/dbraw/zinc/44/67/49/388446749.db2.gz KVJJOSBUSRPOAV-UHFFFAOYSA-N 1 2 231.299 1.254 50 30 BDEALO CC(C)[N@@H+](CC(N)=O)Cc1ccccc1C#N ZINC000071845364 388446752 /nfs/dbraw/zinc/44/67/52/388446752.db2.gz KVJJOSBUSRPOAV-UHFFFAOYSA-N 1 2 231.299 1.254 50 30 BDEALO C=CC[NH+]1CCN(C(=O)c2c(C)noc2C)CC1 ZINC000013323091 166354962 /nfs/dbraw/zinc/35/49/62/166354962.db2.gz ZVMFVVJDHPAFAB-UHFFFAOYSA-N 1 2 249.314 1.235 50 30 BDEALO CC12CN3CC(C)(C[NH+](C1)C31CCCC1)C2=NO ZINC000019331073 168074460 /nfs/dbraw/zinc/07/44/60/168074460.db2.gz UAASFKVZBYXDKN-UHFFFAOYSA-N 1 2 249.358 1.744 50 30 BDEALO C[NH+]1CCN(NC2=CC(=O)CC(C)(C)C2)CC1 ZINC000018115323 173092626 /nfs/dbraw/zinc/09/26/26/173092626.db2.gz XPKINDTVJWNSLB-UHFFFAOYSA-N 1 2 237.347 1.011 50 30 BDEALO Cc1[nH]c(CN2CCC[C@@](C)(C#N)C2)c[nH+]1 ZINC000670446891 487497024 /nfs/dbraw/zinc/49/70/24/487497024.db2.gz DHCGWWDFEDCTEG-LBPRGKRZSA-N 1 2 218.304 1.844 50 30 BDEALO Cc1[nH]cc(CN2CCC[C@@](C)(C#N)C2)[nH+]1 ZINC000670446891 487497028 /nfs/dbraw/zinc/49/70/28/487497028.db2.gz DHCGWWDFEDCTEG-LBPRGKRZSA-N 1 2 218.304 1.844 50 30 BDEALO ON=C(CC[NH+]1CCOCC1)c1ccccc1 ZINC000254765538 635726758 /nfs/dbraw/zinc/72/67/58/635726758.db2.gz ZAIKTKHMAIYBHA-UHFFFAOYSA-N 1 2 234.299 1.587 50 30 BDEALO