smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=N\CCS)/C(C)=[NH+]/CCS ZINC000068604947 187274613 /nfs/dbraw/zinc/27/46/13/187274613.db2.gz XNAHVUXKUKGCFC-FIFLTTCUSA-N 1 2 204.364 1.768 40 30 BDEBLO Cc1cc(F)cnc1C#CCn1cc[nH+]c1 ZINC000585144996 343880421 /nfs/dbraw/zinc/88/04/21/343880421.db2.gz BPUKBYHISORQJL-UHFFFAOYSA-N 1 2 215.231 1.777 40 30 BDEBLO Cc1csc(C#CCn2cc[nH+]c2)n1 ZINC000585144986 343880513 /nfs/dbraw/zinc/88/05/13/343880513.db2.gz BKXAJLSIOFJOSL-UHFFFAOYSA-N 1 2 203.270 1.700 40 30 BDEBLO N[NH+]=C(N)c1ccc2ccc3cccnc3c2n1 ZINC000013222988 181185457 /nfs/dbraw/zinc/18/54/57/181185457.db2.gz PLTQNPCYDVLCRM-UHFFFAOYSA-N 1 2 237.266 1.362 40 30 BDEBLO Cc1cc(/C=N/O)c[nH+]c1N1CCCC1 ZINC000072222426 385110598 /nfs/dbraw/zinc/11/05/98/385110598.db2.gz PILKCWJADUPFPV-MDWZMJQESA-N 1 2 205.261 1.798 40 30 BDEBLO CC(C)Oc1ccc([C@@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606171 387452971 /nfs/dbraw/zinc/45/29/71/387452971.db2.gz UGFYTWBBRWCFGP-LBPRGKRZSA-N 1 2 249.266 1.800 40 30 BDEBLO N#C[C@]1(N)CC[N@H+](Cc2ccccc2)C1 ZINC000020596084 411310332 /nfs/dbraw/zinc/31/03/32/411310332.db2.gz COESXKHUIKDTRP-GFCCVEGCSA-N 1 2 201.273 1.113 40 30 BDEBLO N#C[C@]1(N)CC[N@@H+](Cc2ccccc2)C1 ZINC000020596084 411310337 /nfs/dbraw/zinc/31/03/37/411310337.db2.gz COESXKHUIKDTRP-GFCCVEGCSA-N 1 2 201.273 1.113 40 30 BDEBLO N#C[C@]1([NH3+])CCN(Cc2ccccc2)C1 ZINC000020596084 411310340 /nfs/dbraw/zinc/31/03/40/411310340.db2.gz COESXKHUIKDTRP-GFCCVEGCSA-N 1 2 201.273 1.113 40 30 BDEBLO CCCC/[NH+]=C/c1c(O)c(C)ncc1CO ZINC000017325044 342923591 /nfs/dbraw/zinc/92/35/91/342923591.db2.gz BDZDJYSJICJGJN-NTUHNPAUSA-N 1 2 222.288 1.807 40 30 BDEBLO N#C[C@H]([NH3+])Cc1ccc(Br)cc1 ZINC000215177176 181065002 /nfs/dbraw/zinc/06/50/02/181065002.db2.gz OMZYHTOYRJDCSO-SECBINFHSA-N 1 2 225.089 1.842 40 30 BDEBLO NC(=[NH2+])NN=Cc1cc(Cl)cc(Cl)c1O ZINC000004984355 181187788 /nfs/dbraw/zinc/18/77/88/181187788.db2.gz UKJCBMNZFDBNOW-DXNYSGJVSA-N 1 2 247.085 1.516 40 30 BDEBLO COc1ccc(/C=C2\C[N@H+](C)CCC2=O)cc1 ZINC000142679356 360561004 /nfs/dbraw/zinc/56/10/04/360561004.db2.gz UXZFMRNXQJXNAC-FMIVXFBMSA-N 1 2 231.295 1.983 40 30 BDEBLO COc1ccc(/C=C2\C[N@@H+](C)CCC2=O)cc1 ZINC000142679356 360561008 /nfs/dbraw/zinc/56/10/08/360561008.db2.gz UXZFMRNXQJXNAC-FMIVXFBMSA-N 1 2 231.295 1.983 40 30 BDEBLO O/N=C(\C[n+]1ccccc1)c1ccccc1 ZINC000100470462 384642918 /nfs/dbraw/zinc/64/29/18/384642918.db2.gz HPXLZTMUZHIHOW-BUHFOSPRSA-O 1 2 213.260 1.853 40 30 BDEBLO O=Cc1ccc(F)c(C#CCn2cc[nH+]c2)c1 ZINC000585145095 384784307 /nfs/dbraw/zinc/78/43/07/384784307.db2.gz CXMIRHUNMDXEIM-UHFFFAOYSA-N 1 2 228.226 1.886 40 30 BDEBLO N#C[C@@]1(N)CC[N@H+](Cc2ccccc2)C1 ZINC000020596085 411310726 /nfs/dbraw/zinc/31/07/26/411310726.db2.gz COESXKHUIKDTRP-LBPRGKRZSA-N 1 2 201.273 1.113 40 30 BDEBLO N#C[C@@]1(N)CC[N@@H+](Cc2ccccc2)C1 ZINC000020596085 411310728 /nfs/dbraw/zinc/31/07/28/411310728.db2.gz COESXKHUIKDTRP-LBPRGKRZSA-N 1 2 201.273 1.113 40 30 BDEBLO N#C[C@@]1([NH3+])CCN(Cc2ccccc2)C1 ZINC000020596085 411310733 /nfs/dbraw/zinc/31/07/33/411310733.db2.gz COESXKHUIKDTRP-LBPRGKRZSA-N 1 2 201.273 1.113 40 30 BDEBLO C(#Cc1cc2c(nn1)CCC2)Cn1cc[nH+]c1 ZINC000585144897 343880133 /nfs/dbraw/zinc/88/01/33/343880133.db2.gz AFRKGSYTCXRVTO-UHFFFAOYSA-N 1 2 224.267 1.214 40 30 BDEBLO O=Cc1ccc(C#CCn2cc[nH+]c2)nc1 ZINC000585145345 344180376 /nfs/dbraw/zinc/18/03/76/344180376.db2.gz ORIUODXXSGFGPN-UHFFFAOYSA-N 1 2 211.224 1.142 40 30 BDEBLO N#CNC(=[NH2+])N=Cc1ccc(Cl)cc1 ZINC000016400316 181053682 /nfs/dbraw/zinc/05/36/82/181053682.db2.gz DSJRSJHEYZEDNI-WLRTZDKTSA-N 1 2 206.636 1.764 40 30 BDEBLO COc1nc(C#N)ccc1-n1c[nH+]c(C)c1 ZINC000113221212 368342122 /nfs/dbraw/zinc/34/21/22/368342122.db2.gz NCIUGYXHXBFGBU-UHFFFAOYSA-N 1 2 214.228 1.456 40 30 BDEBLO C[NH+](C)CC(=O)[C@@H](C#N)c1ccccc1 ZINC000090502215 384053235 /nfs/dbraw/zinc/05/32/35/384053235.db2.gz YIBKYVIFYWTSLQ-NSHDSACASA-N 1 2 202.257 1.424 40 30 BDEBLO O/N=C(\C[n+]1ccccc1)c1ccccn1 ZINC000006557508 384158175 /nfs/dbraw/zinc/15/81/75/384158175.db2.gz UHRGHONDKJEYSJ-WYMLVPIESA-O 1 2 214.248 1.248 40 30 BDEBLO C=CCN(CC=C)C(=O)CC[N@H+]1C[C@H]1C ZINC000004916131 166328025 /nfs/dbraw/zinc/32/80/25/166328025.db2.gz QOTLQJBLWKARAW-YNODCEANSA-N 1 2 208.305 1.281 40 30 BDEBLO C=CCN(CC=C)C(=O)CC[N@@H+]1C[C@H]1C ZINC000004916131 166328029 /nfs/dbraw/zinc/32/80/29/166328029.db2.gz QOTLQJBLWKARAW-YNODCEANSA-N 1 2 208.305 1.281 40 30 BDEBLO COc1ccc(C[C@@](C)([NH3+])C#N)cc1OC ZINC000022001947 175116358 /nfs/dbraw/zinc/11/63/58/175116358.db2.gz GEFHJACVQBNFFP-GFCCVEGCSA-N 1 2 220.272 1.487 40 30 in-vitro BDEBLO N#Cc1ccnc(C#CCn2cc[nH+]c2)c1 ZINC000585145188 344179901 /nfs/dbraw/zinc/17/99/01/344179901.db2.gz GWJFJCLGNXIHNA-UHFFFAOYSA-N 1 2 208.224 1.201 40 30 BDEBLO CCc1ncnc(C#CCn2cc[nH+]c2)c1F ZINC000585145160 344179941 /nfs/dbraw/zinc/17/99/41/344179941.db2.gz FHMINHKCTQQIHA-UHFFFAOYSA-N 1 2 230.246 1.426 40 30 BDEBLO O/N=C1/CCCCCC[C@H]1[NH+]1CCOCC1 ZINC000019597554 384529545 /nfs/dbraw/zinc/52/95/45/384529545.db2.gz RCEGYXUOMPFTOL-NPRUJURCSA-N 1 2 226.320 1.872 40 30 BDEBLO Cc1cn(-c2ccc(C=O)cc2C#N)c[nH+]1 ZINC000085223523 385058207 /nfs/dbraw/zinc/05/82/07/385058207.db2.gz RGOUIBRUJROZIW-UHFFFAOYSA-N 1 2 211.224 1.865 40 30 BDEBLO C=CCOC(=O)[C@@H]([NH3+])[C@H](C)OC(C)(C)C ZINC000196262494 388622410 /nfs/dbraw/zinc/62/24/10/388622410.db2.gz SDTMVIKHZLMJBS-IUCAKERBSA-N 1 2 215.293 1.247 40 30 BDEBLO O=S1(=O)CC[C@@H](/[NH+]=C/Cc2ccccc2)C1 ZINC000035314425 342741027 /nfs/dbraw/zinc/74/10/27/342741027.db2.gz PBTNBOJQADKGLH-FMNNIJNLSA-N 1 2 237.324 1.487 40 30 BDEBLO O=Cc1cc(F)ccc1C#CCn1cc[nH+]c1 ZINC000585145419 343880995 /nfs/dbraw/zinc/88/09/95/343880995.db2.gz SSPIQXBCGMVPPC-UHFFFAOYSA-N 1 2 228.226 1.886 40 30 BDEBLO Cc1cc(N2CCCC2)[nH+]cc1/C=N/O ZINC000072223465 385112174 /nfs/dbraw/zinc/11/21/74/385112174.db2.gz FZJKZQCSIRXGNV-MDWZMJQESA-N 1 2 205.261 1.798 40 30 BDEBLO [NH3+]C1O[C@H](c2cccc(F)c2)C(=O)C1=O ZINC000103606083 387453012 /nfs/dbraw/zinc/45/30/12/387453012.db2.gz KCWYHDAAPHQGSD-SECBINFHSA-N 1 2 209.176 1.152 40 30 BDEBLO COc1ccc2nc(NC3=[NH+]CCN3)sc2c1 ZINC000059878189 175228488 /nfs/dbraw/zinc/22/84/88/175228488.db2.gz AVHVXXSCVQVWKP-UHFFFAOYSA-N 1 2 248.311 1.485 40 30 BDEBLO COc1cc(/C=[NH+]/C2CCOCC2)ccc1O ZINC000016195992 342907915 /nfs/dbraw/zinc/90/79/15/342907915.db2.gz HDHVVCWZFWNRTR-NTEUORMPSA-N 1 2 235.283 1.999 40 30 BDEBLO C#CC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000026898585 187207338 /nfs/dbraw/zinc/20/73/38/187207338.db2.gz OAXARSVKYJPDPA-UHFFFAOYSA-N 1 2 224.304 1.172 40 30 BDEBLO O/N=C1/CCCCCC[C@@H]1[NH+]1CCOCC1 ZINC000019597552 384527789 /nfs/dbraw/zinc/52/77/89/384527789.db2.gz RCEGYXUOMPFTOL-KLDSGFLGSA-N 1 2 226.320 1.872 40 30 BDEBLO CCCC/[NH+]=C\c1c(O)c(C)ncc1CO ZINC000104390842 384828156 /nfs/dbraw/zinc/82/81/56/384828156.db2.gz BDZDJYSJICJGJN-QPEQYQDCSA-N 1 2 222.288 1.807 40 30 BDEBLO CSc1nc(C#N)c(/[NH+]=C\N(C)C)s1 ZINC000104212858 384813230 /nfs/dbraw/zinc/81/32/30/384813230.db2.gz KMDBNIJAWRRPSH-YHYXMXQVSA-N 1 2 226.330 1.958 40 30 BDEBLO O=Cc1ccccc1C#CCn1cc[nH+]c1 ZINC000585145358 343880492 /nfs/dbraw/zinc/88/04/92/343880492.db2.gz OZPFYSPPZNUJCM-UHFFFAOYSA-N 1 2 210.236 1.747 40 30 BDEBLO [NH2+]=C(NO)NN=Cc1ccc2ccccc2n1 ZINC000008655493 181200331 /nfs/dbraw/zinc/20/03/31/181200331.db2.gz BAXPRFLTVSGJJV-QPEQYQDCSA-N 1 2 229.243 1.072 40 30 BDEBLO C=CC[NH+]=C1NC(=CC(=O)OCC)CS1 ZINC000104284541 384817754 /nfs/dbraw/zinc/81/77/54/384817754.db2.gz CSUANYZLGMEEHL-ZHACJKMWSA-N 1 2 226.301 1.669 40 30 BDEBLO CCn1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225863827 169802675 /nfs/dbraw/zinc/80/26/75/169802675.db2.gz MDVDRCDQHWGZER-UHFFFAOYSA-N 1 2 206.293 1.808 40 30 BDEBLO CCN1CC[NH+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000022861187 136222219 /nfs/dbraw/zinc/22/22/19/136222219.db2.gz AWTAMPPIKIRJJE-OIEOPMSVSA-N 1 2 237.347 1.253 40 30 BDEBLO CCN1CC[NH+]([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000022861189 136222270 /nfs/dbraw/zinc/22/22/70/136222270.db2.gz AWTAMPPIKIRJJE-SRLDTDKHSA-N 1 2 237.347 1.253 40 30 BDEBLO Cn1cc[nH+]c1C/C(=N/O)c1ccccc1 ZINC000009318747 187244866 /nfs/dbraw/zinc/24/48/66/187244866.db2.gz XWYIBTNAXPAQLG-KAMYIIQDSA-N 1 2 215.256 1.841 40 30 BDEBLO C#CC[N@@H+](C)Cc1ccc2c(c1C=O)OCO2 ZINC000039041879 188009198 /nfs/dbraw/zinc/00/91/98/188009198.db2.gz QMONOVFFRZIKJK-UHFFFAOYSA-N 1 2 231.251 1.293 40 30 BDEBLO C#CC[N@H+](C)Cc1ccc2c(c1C=O)OCO2 ZINC000039041879 188009199 /nfs/dbraw/zinc/00/91/99/188009199.db2.gz QMONOVFFRZIKJK-UHFFFAOYSA-N 1 2 231.251 1.293 40 30 BDEBLO N#Cc1cc(N)ccc1NCCc1c[nH]c[nH+]1 ZINC000020134925 181089119 /nfs/dbraw/zinc/08/91/19/181089119.db2.gz KZJKTCHZSQRMCL-UHFFFAOYSA-N 1 2 227.271 1.518 40 30 BDEBLO N#Cc1cc(N)ccc1NCCc1c[nH+]c[nH]1 ZINC000020134925 181089122 /nfs/dbraw/zinc/08/91/22/181089122.db2.gz KZJKTCHZSQRMCL-UHFFFAOYSA-N 1 2 227.271 1.518 40 30 BDEBLO O=C(/C=C\c1ccccc1)CC[NH+]1CCOCC1 ZINC000017176430 384481782 /nfs/dbraw/zinc/48/17/82/384481782.db2.gz GBODZDQQWLZBRS-SREVYHEPSA-N 1 2 245.322 1.991 40 30 BDEBLO O=C[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000020443387 397964931 /nfs/dbraw/zinc/96/49/31/397964931.db2.gz MFMQDDHBWDYTLL-GFCCVEGCSA-N 1 2 205.257 1.086 40 30 BDEBLO O=C[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000020443387 397964935 /nfs/dbraw/zinc/96/49/35/397964935.db2.gz MFMQDDHBWDYTLL-GFCCVEGCSA-N 1 2 205.257 1.086 40 30 BDEBLO CCn1c(C#N)cc(N)c1[NH+]1CCCCC1 ZINC000225865033 172133655 /nfs/dbraw/zinc/13/36/55/172133655.db2.gz NHTRGETZPPLSTP-UHFFFAOYSA-N 1 2 218.304 1.952 40 30 BDEBLO COc1ccc(/C(C[n+]2ccccc2)=N/O)cc1 ZINC000017299067 175046825 /nfs/dbraw/zinc/04/68/25/175046825.db2.gz ZUEZHWYKEZGVSL-CCEZHUSRSA-O 1 2 243.286 1.861 40 30 BDEBLO CC(C)(C)OC(=O)N1CC2(C1)CC([NH3+])(C#N)C2 ZINC000095627695 518800369 /nfs/dbraw/zinc/80/03/69/518800369.db2.gz XETPGOXIWGSABG-UHFFFAOYSA-N 1 2 237.303 1.238 40 30 BDEBLO Cc1nnc(NC(=O)[C@@H](C)[NH+]2CCCC2)s1 ZINC000020027034 180396414 /nfs/dbraw/zinc/39/64/14/180396414.db2.gz SJDKFBXQKQSMEZ-SSDOTTSWSA-N 1 2 240.332 1.919 40 30 BDEBLO COc1ccccc1[C@@H]1OC([NH3+])C(=O)C1=O ZINC000018100053 256668809 /nfs/dbraw/zinc/66/88/09/256668809.db2.gz JGFAFTAQNNPZFR-JTQLQIEISA-N 1 2 221.212 1.021 40 30 BDEBLO [NH3+]C1O[C@H](c2ccccc2F)C(=O)C1=O ZINC000103606071 398066468 /nfs/dbraw/zinc/06/64/68/398066468.db2.gz RJHORQBBYJLXJW-SECBINFHSA-N 1 2 209.176 1.152 40 30 BDEBLO Cc1ccc([C@@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606129 322911399 /nfs/dbraw/zinc/91/13/99/322911399.db2.gz PJCXIXWDSKVZPA-JTQLQIEISA-N 1 2 205.213 1.321 40 30 BDEBLO C[C@@H]([C@H](O)c1ccccc1)[N@H+](C)CCC#N ZINC000031416262 176012212 /nfs/dbraw/zinc/01/22/12/176012212.db2.gz ANQHQOKTEJIOOQ-AAEUAGOBSA-N 1 2 218.300 1.954 40 30 BDEBLO C[C@@H]([C@H](O)c1ccccc1)[N@@H+](C)CCC#N ZINC000031416262 176012214 /nfs/dbraw/zinc/01/22/14/176012214.db2.gz ANQHQOKTEJIOOQ-AAEUAGOBSA-N 1 2 218.300 1.954 40 30 BDEBLO C(#Cc1ncnc2sccc21)Cn1cc[nH+]c1 ZINC000585145379 343880622 /nfs/dbraw/zinc/88/06/22/343880622.db2.gz PUYQQERQCLORQU-UHFFFAOYSA-N 1 2 240.291 1.940 40 30 BDEBLO C=CCOC(=O)[C@H]([NH3+])[C@@H](C)OC(C)(C)C ZINC000196262513 388622332 /nfs/dbraw/zinc/62/23/32/388622332.db2.gz SDTMVIKHZLMJBS-RKDXNWHRSA-N 1 2 215.293 1.247 40 30 BDEBLO COc1cccc([C@H]2OC([NH3+])C(=O)C2=O)c1 ZINC000103606163 322911531 /nfs/dbraw/zinc/91/15/31/322911531.db2.gz CUQLTDPWNOGBHR-SNVBAGLBSA-N 1 2 221.212 1.021 40 30 BDEBLO C[C@H]([C@H](O)c1ccccc1)[N@H+](C)CCC#N ZINC000031416266 177032208 /nfs/dbraw/zinc/03/22/08/177032208.db2.gz ANQHQOKTEJIOOQ-YPMHNXCESA-N 1 2 218.300 1.954 40 30 BDEBLO C[C@H]([C@H](O)c1ccccc1)[N@@H+](C)CCC#N ZINC000031416266 177032210 /nfs/dbraw/zinc/03/22/10/177032210.db2.gz ANQHQOKTEJIOOQ-YPMHNXCESA-N 1 2 218.300 1.954 40 30 BDEBLO C(#Cc1cc(C2CCC2)ncn1)Cn1cc[nH+]c1 ZINC000585145131 344179972 /nfs/dbraw/zinc/17/99/72/344179972.db2.gz DLGAOOQGBAXALQ-UHFFFAOYSA-N 1 2 238.294 1.992 40 30 BDEBLO O=Cc1cccnc1C#CCn1cc[nH+]c1 ZINC000585145275 344180351 /nfs/dbraw/zinc/18/03/51/344180351.db2.gz KQFHGRKZVKYPFH-UHFFFAOYSA-N 1 2 211.224 1.142 40 30 BDEBLO N#C[C@@]1([NH3+])CCCN(Cc2ccccc2)C1 ZINC000036904574 188113524 /nfs/dbraw/zinc/11/35/24/188113524.db2.gz DEMKLTJJHWNWMQ-ZDUSSCGKSA-N 1 2 215.300 1.503 40 30 BDEBLO N#C[C@@]1(N)CCC[N@H+](Cc2ccccc2)C1 ZINC000036904574 188113526 /nfs/dbraw/zinc/11/35/26/188113526.db2.gz DEMKLTJJHWNWMQ-ZDUSSCGKSA-N 1 2 215.300 1.503 40 30 BDEBLO N#C[C@@]1(N)CCC[N@@H+](Cc2ccccc2)C1 ZINC000036904574 188113528 /nfs/dbraw/zinc/11/35/28/188113528.db2.gz DEMKLTJJHWNWMQ-ZDUSSCGKSA-N 1 2 215.300 1.503 40 30 BDEBLO O=C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000020443382 397964688 /nfs/dbraw/zinc/96/46/88/397964688.db2.gz MFMQDDHBWDYTLL-LBPRGKRZSA-N 1 2 205.257 1.086 40 30 BDEBLO O=C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000020443382 397964690 /nfs/dbraw/zinc/96/46/90/397964690.db2.gz MFMQDDHBWDYTLL-LBPRGKRZSA-N 1 2 205.257 1.086 40 30 BDEBLO C=CC[NH+](CC=C)CC(=O)Nn1c(C)ccc1C ZINC000001581198 166333756 /nfs/dbraw/zinc/33/37/56/166333756.db2.gz LJJAJDMZXHQKFD-UHFFFAOYSA-N 1 2 247.342 1.849 40 30 BDEBLO N#CC=C(O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000077311480 188135300 /nfs/dbraw/zinc/13/53/00/188135300.db2.gz AHCJOBZGEGPAPD-UHFFFAOYSA-N 1 2 244.294 1.615 40 30 in-vitro BDEBLO C=CCN(CC=C)C(=O)CC[N@H+]1C[C@@H]1C ZINC000001575697 166329386 /nfs/dbraw/zinc/32/93/86/166329386.db2.gz QOTLQJBLWKARAW-ZSOXZCCMSA-N 1 2 208.305 1.281 40 30 BDEBLO C=CCN(CC=C)C(=O)CC[N@@H+]1C[C@@H]1C ZINC000001575697 166329388 /nfs/dbraw/zinc/32/93/88/166329388.db2.gz QOTLQJBLWKARAW-ZSOXZCCMSA-N 1 2 208.305 1.281 40 30 BDEBLO N#Cc1cncc(C#CCn2cc[nH+]c2)c1 ZINC000585145377 344180360 /nfs/dbraw/zinc/18/03/60/344180360.db2.gz PTMRYPSSUXCPCC-UHFFFAOYSA-N 1 2 208.224 1.201 40 30 BDEBLO C=CC[NH+]=C1NC(=CC(=O)OCC)CS1 ZINC000017196503 188107016 /nfs/dbraw/zinc/10/70/16/188107016.db2.gz CSUANYZLGMEEHL-KHPPLWFESA-N 1 2 226.301 1.669 40 30 BDEBLO O=C(/C=C/c1ccccc1)CC[NH+]1CCOCC1 ZINC000027430678 384897358 /nfs/dbraw/zinc/89/73/58/384897358.db2.gz GBODZDQQWLZBRS-VOTSOKGWSA-N 1 2 245.322 1.991 40 30 BDEBLO CC1CC[NH+](c2c(N)cc(C#N)n2C)CC1 ZINC000225866393 168187343 /nfs/dbraw/zinc/18/73/43/168187343.db2.gz DHVHYFBIUKDGCI-UHFFFAOYSA-N 1 2 218.304 1.715 40 30 BDEBLO COc1ccc(C[C@H]([NH3+])C#N)cc1Cl ZINC000095096684 175117327 /nfs/dbraw/zinc/11/73/27/175117327.db2.gz SUKWRERXCDTVFN-QMMMGPOBSA-N 1 2 210.664 1.742 40 30 BDEBLO C[C@H]([C@@H](O)c1ccccc1)[N@H+](C)CCC#N ZINC000031416258 177031134 /nfs/dbraw/zinc/03/11/34/177031134.db2.gz ANQHQOKTEJIOOQ-DGCLKSJQSA-N 1 2 218.300 1.954 40 30 BDEBLO C[C@H]([C@@H](O)c1ccccc1)[N@@H+](C)CCC#N ZINC000031416258 177031136 /nfs/dbraw/zinc/03/11/36/177031136.db2.gz ANQHQOKTEJIOOQ-DGCLKSJQSA-N 1 2 218.300 1.954 40 30 BDEBLO O=Cc1ccc(C#CCn2cc[nH+]c2)s1 ZINC000585144934 343879924 /nfs/dbraw/zinc/87/99/24/343879924.db2.gz AQASXQXBSZJFSY-UHFFFAOYSA-N 1 2 216.265 1.809 40 30 BDEBLO Cc1cnc(C#CCn2cc[nH+]c2)c(F)c1 ZINC000585145444 343881226 /nfs/dbraw/zinc/88/12/26/343881226.db2.gz UZXAHVDKDIVVHX-UHFFFAOYSA-N 1 2 215.231 1.777 40 30 BDEBLO Cc1cc(C#CCn2cc[nH+]c2)nc(C2CC2)n1 ZINC000585145448 343881309 /nfs/dbraw/zinc/88/13/09/343881309.db2.gz VJECJLYEUSXJBC-UHFFFAOYSA-N 1 2 238.294 1.911 40 30 BDEBLO Cc1nsc(C#CCn2cc[nH+]c2)n1 ZINC000585145252 344179986 /nfs/dbraw/zinc/17/99/86/344179986.db2.gz JKTQZCAFBZQAJJ-UHFFFAOYSA-N 1 2 204.258 1.095 40 30 BDEBLO CC[NH+](CC)c1c(N)cc(C#N)n1CCOC ZINC000225864348 384305346 /nfs/dbraw/zinc/30/53/46/384305346.db2.gz ZPBTZGXEWMHHJZ-UHFFFAOYSA-N 1 2 236.319 1.435 40 30 BDEBLO C[C@H](NC1=[NH+]CCO1)c1cccc([N+](=O)[O-])c1 ZINC000001639492 342706809 /nfs/dbraw/zinc/70/68/09/342706809.db2.gz KVVHQNQNFJVBTN-QMMMGPOBSA-N 1 2 235.243 1.632 40 30 BDEBLO N#Cc1cccnc1C#CCn1cc[nH+]c1 ZINC000585145380 343880631 /nfs/dbraw/zinc/88/06/31/343880631.db2.gz PWHRBVACSXBTII-UHFFFAOYSA-N 1 2 208.224 1.201 40 30 BDEBLO N#Cc1cccc(C#CCn2cc[nH+]c2)n1 ZINC000585145230 344179866 /nfs/dbraw/zinc/17/98/66/344179866.db2.gz IRESSKOVAIWAMS-UHFFFAOYSA-N 1 2 208.224 1.201 40 30 BDEBLO CC(C)(C)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000008556137 372759562 /nfs/dbraw/zinc/75/95/62/372759562.db2.gz CKBWEIKTHHCDKM-UHFFFAOYSA-N 1 2 221.260 1.291 40 30 BDEBLO O/N=C(/C[n+]1ccccc1)c1ccccc1 ZINC000016943659 384473834 /nfs/dbraw/zinc/47/38/34/384473834.db2.gz HPXLZTMUZHIHOW-YPKPFQOOSA-O 1 2 213.260 1.853 40 30 BDEBLO Cc1[nH+]c(N2CCCC2)ccc1/C=N/O ZINC000072224507 385119258 /nfs/dbraw/zinc/11/92/58/385119258.db2.gz AOLRMJLHNWYBMM-XYOKQWHBSA-N 1 2 205.261 1.798 40 30 BDEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Cl ZINC000225890082 386225279 /nfs/dbraw/zinc/22/52/79/386225279.db2.gz JYPCRVKBZYBKNO-UHFFFAOYSA-N 1 2 235.678 1.377 40 30 BDEBLO N#C[C@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000199784623 136269202 /nfs/dbraw/zinc/26/92/02/136269202.db2.gz PPQXXKABRQCAJX-ZDUSSCGKSA-N 1 2 216.284 1.801 40 30 BDEBLO N#C[C@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000199784623 136269203 /nfs/dbraw/zinc/26/92/03/136269203.db2.gz PPQXXKABRQCAJX-ZDUSSCGKSA-N 1 2 216.284 1.801 40 30 BDEBLO C(#Cc1ccc(C2CC2)nn1)Cn1cc[nH+]c1 ZINC000585144945 343880383 /nfs/dbraw/zinc/88/03/83/343880383.db2.gz BFIHBPRGCVIQJJ-UHFFFAOYSA-N 1 2 224.267 1.602 40 30 BDEBLO Cc1cc(C#CCn2cc[nH+]c2)nc(C)n1 ZINC000585145374 343880611 /nfs/dbraw/zinc/88/06/11/343880611.db2.gz PPSCDLMZPAZABV-UHFFFAOYSA-N 1 2 212.256 1.342 40 30 BDEBLO Cc1nnc(NC(=O)[C@H](C)[NH+]2CCCC2)s1 ZINC000020027036 180396334 /nfs/dbraw/zinc/39/63/34/180396334.db2.gz SJDKFBXQKQSMEZ-ZETCQYMHSA-N 1 2 240.332 1.919 40 30 BDEBLO COc1ccccc1[C@H]1OC([NH3+])C(=O)C1=O ZINC000103606154 322911474 /nfs/dbraw/zinc/91/14/74/322911474.db2.gz JGFAFTAQNNPZFR-SNVBAGLBSA-N 1 2 221.212 1.021 40 30 BDEBLO C=CCn1c(C=O)ccc1Cn1cc[nH+]c1 ZINC000078404644 188259096 /nfs/dbraw/zinc/25/90/96/188259096.db2.gz WVRHBIPDJITCPP-UHFFFAOYSA-N 1 2 215.256 1.731 40 30 BDEBLO C=CCn1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225864017 188329709 /nfs/dbraw/zinc/32/97/09/188329709.db2.gz YHHIZCRLRRZHSU-UHFFFAOYSA-N 1 2 218.304 1.974 40 30 BDEBLO [NH3+]C1O[C@@H](c2cccc(Cl)c2)C(=O)C1=O ZINC000072206600 259523705 /nfs/dbraw/zinc/52/37/05/259523705.db2.gz RQBMEMGQGVHQSQ-VIFPVBQESA-N 1 2 225.631 1.666 40 30 BDEBLO COc1ccc(/C(C[n+]2ccccc2)=N\O)cc1 ZINC000104349208 175046322 /nfs/dbraw/zinc/04/63/22/175046322.db2.gz ZUEZHWYKEZGVSL-PFONDFGASA-O 1 2 243.286 1.861 40 30 BDEBLO Cc1cc(N2CCOCC2)[nH+]cc1/C=N/O ZINC000072223541 259321624 /nfs/dbraw/zinc/32/16/24/259321624.db2.gz MPFZZKPUCRIDAL-MDWZMJQESA-N 1 2 221.260 1.035 40 30 BDEBLO CO[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C#N ZINC000247888695 344714883 /nfs/dbraw/zinc/71/48/83/344714883.db2.gz SOLPCAZFMKATMV-CHWSQXEVSA-N 1 2 216.284 1.657 40 30 BDEBLO CO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C#N ZINC000247888695 344714885 /nfs/dbraw/zinc/71/48/85/344714885.db2.gz SOLPCAZFMKATMV-CHWSQXEVSA-N 1 2 216.284 1.657 40 30 BDEBLO C[C@@H]([C@@H](O)c1ccccc1)[N@H+](C)CCC#N ZINC000031416255 176011509 /nfs/dbraw/zinc/01/15/09/176011509.db2.gz ANQHQOKTEJIOOQ-WCQYABFASA-N 1 2 218.300 1.954 40 30 BDEBLO C[C@@H]([C@@H](O)c1ccccc1)[N@@H+](C)CCC#N ZINC000031416255 176011511 /nfs/dbraw/zinc/01/15/11/176011511.db2.gz ANQHQOKTEJIOOQ-WCQYABFASA-N 1 2 218.300 1.954 40 30 BDEBLO COc1ccc(C[C@](C)([NH3+])C#N)cc1OC ZINC000022001951 343033216 /nfs/dbraw/zinc/03/32/16/343033216.db2.gz GEFHJACVQBNFFP-LBPRGKRZSA-N 1 2 220.272 1.487 40 30 in-vitro BDEBLO Cc1cc(C#CCn2cc[nH+]c2)ncc1F ZINC000585145330 343880368 /nfs/dbraw/zinc/88/03/68/343880368.db2.gz NVSBWORWXNEGGD-UHFFFAOYSA-N 1 2 215.231 1.777 40 30 BDEBLO COC(=O)c1cccc(C#CCn2cc[nH+]c2)n1 ZINC000585145343 344180428 /nfs/dbraw/zinc/18/04/28/344180428.db2.gz OOWPIVSTLXWBTI-UHFFFAOYSA-N 1 2 241.250 1.116 40 30 BDEBLO N/C(=[NH+]/O)c1ccc(-n2cccc2)cc1 ZINC000016957910 181179872 /nfs/dbraw/zinc/17/98/72/181179872.db2.gz VSNAFMWREQUERY-UHFFFAOYSA-N 1 2 201.229 1.572 40 30 BDEBLO CCOC(=O)CCC[N@H+](C)C(C)(C)C#N ZINC000031687536 170200694 /nfs/dbraw/zinc/20/06/94/170200694.db2.gz LGDGXNILGGEVTJ-UHFFFAOYSA-N 1 2 212.293 1.564 40 30 BDEBLO CCOC(=O)CCC[N@@H+](C)C(C)(C)C#N ZINC000031687536 170200695 /nfs/dbraw/zinc/20/06/95/170200695.db2.gz LGDGXNILGGEVTJ-UHFFFAOYSA-N 1 2 212.293 1.564 40 30 BDEBLO COc1ccc(C[C@@H]([NH3+])C#N)cc1Cl ZINC000095096685 175115606 /nfs/dbraw/zinc/11/56/06/175115606.db2.gz SUKWRERXCDTVFN-MRVPVSSYSA-N 1 2 210.664 1.742 40 30 BDEBLO O=Cc1cc(C#CCn2cc[nH+]c2)ccc1F ZINC000585145411 343881068 /nfs/dbraw/zinc/88/10/68/343881068.db2.gz SAQDTJKKOKGQEN-UHFFFAOYSA-N 1 2 228.226 1.886 40 30 BDEBLO O=Cc1cc(C#CCn2cc[nH+]c2)cs1 ZINC000585145492 343881317 /nfs/dbraw/zinc/88/13/17/343881317.db2.gz XSIMWPRHXRJKPN-UHFFFAOYSA-N 1 2 216.265 1.809 40 30 BDEBLO O=Cc1cccc(C#CCn2cc[nH+]c2)c1 ZINC000585145257 344179927 /nfs/dbraw/zinc/17/99/27/344179927.db2.gz JQBDPPNYZFLVPP-UHFFFAOYSA-N 1 2 210.236 1.747 40 30 BDEBLO CO[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000026895071 384887800 /nfs/dbraw/zinc/88/78/00/384887800.db2.gz SOLPCAZFMKATMV-QWHCGFSZSA-N 1 2 216.284 1.657 40 30 BDEBLO CO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000026895071 384887809 /nfs/dbraw/zinc/88/78/09/384887809.db2.gz SOLPCAZFMKATMV-QWHCGFSZSA-N 1 2 216.284 1.657 40 30 BDEBLO CN(C)/C=[NH+]/c1cccc2nsnc21 ZINC000012410084 172351681 /nfs/dbraw/zinc/35/16/81/172351681.db2.gz XGSDDADAQMHBAA-UXBLZVDNSA-N 1 2 206.274 1.913 40 30 BDEBLO COc1cccc([C@@H]2OC([NH3+])C(=O)C2=O)c1 ZINC000017857124 398279876 /nfs/dbraw/zinc/27/98/76/398279876.db2.gz CUQLTDPWNOGBHR-JTQLQIEISA-N 1 2 221.212 1.021 40 30 BDEBLO C(#Cc1ncnc2ccsc21)Cn1cc[nH+]c1 ZINC000585145468 343881064 /nfs/dbraw/zinc/88/10/64/343881064.db2.gz WJXVZCVNYURSPB-UHFFFAOYSA-N 1 2 240.291 1.940 40 30 BDEBLO O=Cc1ccc(C#CCn2cc[nH+]c2)cc1 ZINC000585145491 343881164 /nfs/dbraw/zinc/88/11/64/343881164.db2.gz XMLWPZCGMAFUPJ-UHFFFAOYSA-N 1 2 210.236 1.747 40 30 BDEBLO Nc1ccc(C#CCn2cc[nH+]c2)cc1F ZINC000585145216 344179895 /nfs/dbraw/zinc/17/98/95/344179895.db2.gz IFFMCRCYAXHHEB-UHFFFAOYSA-N 1 2 215.231 1.656 40 30 BDEBLO C=CCn1c(C#N)ccc1Cn1cc[nH+]c1 ZINC000078404676 188259292 /nfs/dbraw/zinc/25/92/92/188259292.db2.gz KQKUSPFQZDNOCI-UHFFFAOYSA-N 1 2 212.256 1.791 40 30 BDEBLO CNC(=S)N/C(=[NH+]\C)c1ccccc1 ZINC000032634075 356698644 /nfs/dbraw/zinc/69/86/44/356698644.db2.gz ANPACLSOMKATFA-UHFFFAOYSA-N 1 2 207.302 1.157 40 30 BDEBLO CCc1cc(C#CCn2cc[nH+]c2)ncn1 ZINC000585145363 343880363 /nfs/dbraw/zinc/88/03/63/343880363.db2.gz PBVYQAUBKGECHK-UHFFFAOYSA-N 1 2 212.256 1.287 40 30 BDEBLO Cc1ncnc(C#CCn2cc[nH+]c2)c1C ZINC000585145119 344179921 /nfs/dbraw/zinc/17/99/21/344179921.db2.gz DHDCYLPROJHXAI-UHFFFAOYSA-N 1 2 212.256 1.342 40 30 BDEBLO C(#Cc1cc(C2CC2)ncn1)Cn1cc[nH+]c1 ZINC000585145300 344180552 /nfs/dbraw/zinc/18/05/52/344180552.db2.gz LWWWIHWFJGPCMQ-UHFFFAOYSA-N 1 2 224.267 1.602 40 30 BDEBLO [NH3+]C1O[C@@H](c2cccc(F)c2)C(=O)C1=O ZINC000072206598 385058343 /nfs/dbraw/zinc/05/83/43/385058343.db2.gz KCWYHDAAPHQGSD-VIFPVBQESA-N 1 2 209.176 1.152 40 30 BDEBLO C[NH+](C)C1(C#N)CCC2(CC1)OCCO2 ZINC000031819591 385106316 /nfs/dbraw/zinc/10/63/16/385106316.db2.gz ADDCVOVTPBVIOZ-UHFFFAOYSA-N 1 2 210.277 1.127 40 30 BDEBLO Cc1cc(/C=[NH+]/CCCN2CCOCC2)ccn1 ZINC000038954514 343380733 /nfs/dbraw/zinc/38/07/33/343380733.db2.gz CGKPAXBRIWFOOH-NTCAYCPXSA-N 1 2 247.342 1.531 40 30 BDEBLO Cn1c(C#N)cc(N)c1[NH+]1CCCCC1 ZINC000225865012 386224545 /nfs/dbraw/zinc/22/45/45/386224545.db2.gz CMDORKNQRSWRPI-UHFFFAOYSA-N 1 2 204.277 1.469 40 30 BDEBLO CC(C)Oc1ccc([C@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606167 387452913 /nfs/dbraw/zinc/45/29/13/387452913.db2.gz UGFYTWBBRWCFGP-GFCCVEGCSA-N 1 2 249.266 1.800 40 30 BDEBLO CCOc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225873647 170514233 /nfs/dbraw/zinc/51/42/33/170514233.db2.gz IGFBRLKCPGSAOK-UHFFFAOYSA-N 1 2 245.286 1.122 40 30 BDEBLO N#Cc1ccc(C#CCn2cc[nH+]c2)nc1 ZINC000585145260 343880527 /nfs/dbraw/zinc/88/05/27/343880527.db2.gz JVESAYLIOIQRDJ-UHFFFAOYSA-N 1 2 208.224 1.201 40 30 BDEBLO Cc1cc(C)nc(C#CCn2cc[nH+]c2)n1 ZINC000585145320 344180383 /nfs/dbraw/zinc/18/03/83/344180383.db2.gz MXEAFONHNVFCBB-UHFFFAOYSA-N 1 2 212.256 1.342 40 30 BDEBLO N#CCC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000082373667 181034111 /nfs/dbraw/zinc/03/41/11/181034111.db2.gz KEAYDJCEPVIPJT-UHFFFAOYSA-N 1 2 211.224 1.969 40 30 BDEBLO C[N@@H+]1CCC(=O)/C(=C/c2ccccc2)C1 ZINC000031819525 360432641 /nfs/dbraw/zinc/43/26/41/360432641.db2.gz BDUHZWSOKZFPEJ-FMIVXFBMSA-N 1 2 201.269 1.975 40 30 BDEBLO C[N@H+]1CCC(=O)/C(=C/c2ccccc2)C1 ZINC000031819525 360432646 /nfs/dbraw/zinc/43/26/46/360432646.db2.gz BDUHZWSOKZFPEJ-FMIVXFBMSA-N 1 2 201.269 1.975 40 30 BDEBLO C[NH+](C)CC(=O)[C@H](C#N)c1ccccc1 ZINC000090502217 384055147 /nfs/dbraw/zinc/05/51/47/384055147.db2.gz YIBKYVIFYWTSLQ-LLVKDONJSA-N 1 2 202.257 1.424 40 30 BDEBLO CC(=O)C/C(C)=N/CC/[NH+]=C(\C)CC(C)=O ZINC000100931139 387515682 /nfs/dbraw/zinc/51/56/82/387515682.db2.gz PZRFMNQRPVQCIT-UTLPMFLDSA-N 1 2 224.304 1.866 40 30 BDEBLO Cn1c(C#N)cc(N)c1[NH+]1CCCCCC1 ZINC000225872319 388847714 /nfs/dbraw/zinc/84/77/14/388847714.db2.gz JXXVYXZUIPVIKV-UHFFFAOYSA-N 1 2 218.304 1.859 40 30 BDEBLO CCc1nnc(NC(=O)C[NH+]2CCCCC2)o1 ZINC000036646480 172045268 /nfs/dbraw/zinc/04/52/68/172045268.db2.gz QJRVTWMLPHWYPV-UHFFFAOYSA-N 1 2 238.291 1.706 40 30 BDEBLO CN(C)c1ccc(/C=[NH+]/NC(=S)C#N)cc1 ZINC000005549622 342765984 /nfs/dbraw/zinc/76/59/84/342765984.db2.gz ACORDTKZJCRXEX-MDWZMJQESA-N 1 2 232.312 1.527 40 30 BDEBLO Cc1[nH+]c(N2CCOCC2)ccc1/C=N/O ZINC000072224587 259321646 /nfs/dbraw/zinc/32/16/46/259321646.db2.gz DQEZLQYUZXDSGL-XYOKQWHBSA-N 1 2 221.260 1.035 40 30 BDEBLO Cc1nc(C#CCn2cc[nH+]c2)ccc1F ZINC000585145335 344180408 /nfs/dbraw/zinc/18/04/08/344180408.db2.gz NYMDDYJWZPZODM-UHFFFAOYSA-N 1 2 215.231 1.777 40 30 BDEBLO CC(=O)C/C(C)=N/CC/[NH+]=C(/C)CC(C)=O ZINC000102689953 384726727 /nfs/dbraw/zinc/72/67/27/384726727.db2.gz PZRFMNQRPVQCIT-ZKLMZBBOSA-N 1 2 224.304 1.866 40 30 BDEBLO CC(=O)C/C(C)=[NH+]/CC/N=C(/C)CC(C)=O ZINC000102689953 384726734 /nfs/dbraw/zinc/72/67/34/384726734.db2.gz PZRFMNQRPVQCIT-ZKLMZBBOSA-N 1 2 224.304 1.866 40 30 BDEBLO N#C[C@@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000199784600 136269208 /nfs/dbraw/zinc/26/92/08/136269208.db2.gz PPQXXKABRQCAJX-CYBMUJFWSA-N 1 2 216.284 1.801 40 30 BDEBLO N#C[C@@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000199784600 136269209 /nfs/dbraw/zinc/26/92/09/136269209.db2.gz PPQXXKABRQCAJX-CYBMUJFWSA-N 1 2 216.284 1.801 40 30 BDEBLO Cc1nnc(C#CCn2cc[nH+]c2)s1 ZINC000585144940 343879939 /nfs/dbraw/zinc/87/99/39/343879939.db2.gz AZBWXXNREUKKRS-UHFFFAOYSA-N 1 2 204.258 1.095 40 30 BDEBLO NC(=[NH2+])NN=Cc1cc(Cl)cc(Cl)c1O ZINC000001723500 181188598 /nfs/dbraw/zinc/18/85/98/181188598.db2.gz UKJCBMNZFDBNOW-QLKAYGNNSA-N 1 2 247.085 1.516 40 30 BDEBLO CO[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000026895075 384887359 /nfs/dbraw/zinc/88/73/59/384887359.db2.gz SOLPCAZFMKATMV-STQMWFEESA-N 1 2 216.284 1.657 40 30 BDEBLO CO[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000026895075 384887363 /nfs/dbraw/zinc/88/73/63/384887363.db2.gz SOLPCAZFMKATMV-STQMWFEESA-N 1 2 216.284 1.657 40 30 BDEBLO NC(=[NH2+])Nc1nc2ccc(Cl)cc2o1 ZINC000223750888 398098169 /nfs/dbraw/zinc/09/81/69/398098169.db2.gz JKWBBBHWLUOBPY-UHFFFAOYSA-N 1 2 210.624 1.386 40 30 BDEBLO C/C(=[NH+]\NC(=S)C#N)c1ccc(N)cc1 ZINC000005260654 342760937 /nfs/dbraw/zinc/76/09/37/342760937.db2.gz UNPNMUFSMCHDDZ-NTUHNPAUSA-N 1 2 218.285 1.433 40 30 BDEBLO C(#Cc1ncnc2[nH]ccc21)Cn1cc[nH+]c1 ZINC000585145303 344180504 /nfs/dbraw/zinc/18/05/04/344180504.db2.gz MBELLCBZFYSIHF-UHFFFAOYSA-N 1 2 223.239 1.158 40 30 BDEBLO c1ccc(-c2nnc(NC3=[NH+]CCN3)s2)cc1 ZINC000038327874 183384802 /nfs/dbraw/zinc/38/48/02/183384802.db2.gz QUPSGPOQABDZPA-UHFFFAOYSA-N 1 2 245.311 1.385 40 30 BDEBLO C(#Cc1ccnc(C2CC2)n1)Cn1cc[nH+]c1 ZINC000585145161 344179848 /nfs/dbraw/zinc/17/98/48/344179848.db2.gz FIVMGODYNDALJL-UHFFFAOYSA-N 1 2 224.267 1.602 40 30 BDEBLO Cc1ccc([C@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606125 384364433 /nfs/dbraw/zinc/36/44/33/384364433.db2.gz PJCXIXWDSKVZPA-SNVBAGLBSA-N 1 2 205.213 1.321 40 30 BDEBLO Cc1cc(/C=N/O)c[nH+]c1N1CCOCC1 ZINC000072222501 259320102 /nfs/dbraw/zinc/32/01/02/259320102.db2.gz NLGJKVCVFMWZTE-MDWZMJQESA-N 1 2 221.260 1.035 40 30 BDEBLO CSc1nc(C#N)c(/[NH+]=C/N(C)C)s1 ZINC000012410330 342851859 /nfs/dbraw/zinc/85/18/59/342851859.db2.gz KMDBNIJAWRRPSH-BJMVGYQFSA-N 1 2 226.330 1.958 40 30 BDEBLO Fc1cccnc1C#CCn1cc[nH+]c1 ZINC000585145398 343880531 /nfs/dbraw/zinc/88/05/31/343880531.db2.gz QULLBQCZUHISII-UHFFFAOYSA-N 1 2 201.204 1.469 40 30 BDEBLO CCc1cnc(C#CCn2cc[nH+]c2)nc1 ZINC000585145494 344179117 /nfs/dbraw/zinc/17/91/17/344179117.db2.gz XUFFEWKSPHRHOX-UHFFFAOYSA-N 1 2 212.256 1.287 40 30 BDEBLO CO[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1C#N ZINC000002547037 371578196 /nfs/dbraw/zinc/57/81/96/371578196.db2.gz SOLPCAZFMKATMV-OLZOCXBDSA-N 1 2 216.284 1.657 40 30 BDEBLO CO[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C#N ZINC000002547037 371578206 /nfs/dbraw/zinc/57/82/06/371578206.db2.gz SOLPCAZFMKATMV-OLZOCXBDSA-N 1 2 216.284 1.657 40 30 BDEBLO [NH3+]C1O[C@@H](c2ccccc2F)C(=O)C1=O ZINC000072206596 385058912 /nfs/dbraw/zinc/05/89/12/385058912.db2.gz RJHORQBBYJLXJW-VIFPVBQESA-N 1 2 209.176 1.152 40 30 BDEBLO C[NH+](C)COC(=S)SCCC#N ZINC000031614391 385090030 /nfs/dbraw/zinc/09/00/30/385090030.db2.gz OCOAUZYOOMITKC-UHFFFAOYSA-N 1 2 204.320 1.454 40 30 BDEBLO C=CCOC(=O)[C@H]([NH3+])[C@H](C)OC(C)(C)C ZINC000196262502 388622535 /nfs/dbraw/zinc/62/25/35/388622535.db2.gz SDTMVIKHZLMJBS-DTWKUNHWSA-N 1 2 215.293 1.247 40 30 BDEBLO [NH3+]C1O[C@H](c2cccc(Cl)c2)C(=O)C1=O ZINC000103606093 322911132 /nfs/dbraw/zinc/91/11/32/322911132.db2.gz RQBMEMGQGVHQSQ-SECBINFHSA-N 1 2 225.631 1.666 40 30 BDEBLO O=S1(=O)CC[C@H](/[NH+]=C/Cc2ccccc2)C1 ZINC000035314427 342741184 /nfs/dbraw/zinc/74/11/84/342741184.db2.gz PBTNBOJQADKGLH-OXBCTQFSSA-N 1 2 237.324 1.487 40 30 BDEBLO N#C[C@]1([NH3+])CCCN(Cc2ccccc2)C1 ZINC000036904575 343327488 /nfs/dbraw/zinc/32/74/88/343327488.db2.gz DEMKLTJJHWNWMQ-CYBMUJFWSA-N 1 2 215.300 1.503 40 30 BDEBLO N#C[C@]1(N)CCC[N@H+](Cc2ccccc2)C1 ZINC000036904575 343327489 /nfs/dbraw/zinc/32/74/89/343327489.db2.gz DEMKLTJJHWNWMQ-CYBMUJFWSA-N 1 2 215.300 1.503 40 30 BDEBLO N#C[C@]1(N)CCC[N@@H+](Cc2ccccc2)C1 ZINC000036904575 343327490 /nfs/dbraw/zinc/32/74/90/343327490.db2.gz DEMKLTJJHWNWMQ-CYBMUJFWSA-N 1 2 215.300 1.503 40 30 BDEBLO Fc1ccc(C#CCn2cc[nH+]c2)nc1 ZINC000585145003 343880607 /nfs/dbraw/zinc/88/06/07/343880607.db2.gz BTDIXTHKOAGCKD-UHFFFAOYSA-N 1 2 201.204 1.469 40 30 BDEBLO NC(=[NH2+])Nc1nc2cc3c(cc2o1)CCCC3 ZINC000032136157 350411994 /nfs/dbraw/zinc/41/19/94/350411994.db2.gz KAHHPSNEHMOBMU-UHFFFAOYSA-N 1 2 230.271 1.612 40 30 BDEBLO N#C[C@@H]([NH3+])Cc1ccc(Br)cc1 ZINC000143928164 181056543 /nfs/dbraw/zinc/05/65/43/181056543.db2.gz OMZYHTOYRJDCSO-VIFPVBQESA-N 1 2 225.089 1.842 40 30 BDEBLO CCn1c(C#N)ccc1Cn1cc[nH+]c1 ZINC000078404662 172133671 /nfs/dbraw/zinc/13/36/71/172133671.db2.gz RPVZCGHRTJCRQY-UHFFFAOYSA-N 1 2 200.245 1.624 40 30 BDEBLO