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(C)C[N@H+](CC)Cc1ccc([N+](=O)[O-])s1 ZINC000000041066 355890329 /nfs/dbraw/zinc/89/03/29/355890329.db2.gz YWYNWAQREPRTAG-UHFFFAOYSA-N 1 1 240.328 3.054 50 30 BGEAMO C=C(C)C[N@@H+](CC)Cc1ccc([N+](=O)[O-])s1 ZINC000000041066 355890327 /nfs/dbraw/zinc/89/03/27/355890327.db2.gz YWYNWAQREPRTAG-UHFFFAOYSA-N 1 1 240.328 3.054 50 30 BGEAMO Cc1ccc(C)c([NH+]=C2NC(=N)c3ccccc32)c1 ZINC000000126802 385241933 /nfs/dbraw/zinc/24/19/33/385241933.db2.gz RDITYTZQXVZNOJ-UHFFFAOYSA-N 1 1 249.317 3.101 50 30 BGEAMO Cc1ccc(C)n1[N@H+](C)c1cccc(F)c1C#N ZINC000000140604 369362785 /nfs/dbraw/zinc/36/27/85/369362785.db2.gz ONNZYZJZJFDZKF-UHFFFAOYSA-N 1 1 243.285 3.015 50 30 BGEAMO ON=C1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000000170633 383838142 /nfs/dbraw/zinc/83/81/42/383838142.db2.gz AHSBEVKCEQXEOP-GASCZTMLSA-N 1 1 244.338 3.034 50 30 BGEAMO C[C@@]1(C#CC[NH+]2CCCCC2)CC1(Cl)Cl ZINC000000271017 343269464 /nfs/dbraw/zinc/26/94/64/343269464.db2.gz WJVSXBCSEJONTM-LLVKDONJSA-N 1 1 246.181 3.060 50 30 BGEAMO Cc1ccc(C)c(NC2=[NH+]CCCS2)c1 ZINC000000509231 383871127 /nfs/dbraw/zinc/87/11/27/383871127.db2.gz AXBCMDYSVYIPKV-UHFFFAOYSA-N 1 1 220.341 3.017 50 30 BGEAMO CCCCCCCCOC(=O)[C@@H]([NH3+])CC(C)C ZINC000001605339 342705464 /nfs/dbraw/zinc/70/54/64/342705464.db2.gz IUJSCRUTNQAENA-ZDUSSCGKSA-N 1 1 243.391 3.264 50 30 BGEAMO N#CCCCC[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000002168158 356365349 /nfs/dbraw/zinc/36/53/49/356365349.db2.gz NJECJNQSVPBQTO-UHFFFAOYSA-N 1 1 240.350 3.470 50 30 BGEAMO C[C@@H]1C[C@](CC#N)(c2ccccc2)[C@@H](C)C[N@H+]1C ZINC000002288917 411488843 /nfs/dbraw/zinc/48/88/43/411488843.db2.gz UVJQLTGNJZDRIA-LZWOXQAQSA-N 1 1 242.366 3.198 50 30 BGEAMO CCC[N@H+]1CCC[C@@H](c2cccc(C#N)c2)C1 ZINC000003785159 169194458 /nfs/dbraw/zinc/19/44/58/169194458.db2.gz GQRIAOUUYRIMLH-OAHLLOKOSA-N 1 1 228.339 3.148 50 30 in-vivo BGEAMO C[NH+]=C(Nc1ccc(Cl)cc1)c1ccncc1 ZINC000004052645 411189154 /nfs/dbraw/zinc/18/91/54/411189154.db2.gz FROVJBUIAZNRER-UHFFFAOYSA-N 1 1 245.713 3.224 50 30 BGEAMO CC1(C)CC[N@@H+](Cc2ccccc2)[C@@H]1CC#N ZINC000004338064 342853513 /nfs/dbraw/zinc/85/35/13/342853513.db2.gz UGBCOCYTKGKWNQ-CQSZACIVSA-N 1 1 228.339 3.201 50 30 BGEAMO CC1(C)CC[N@@H+](Cc2ccccc2)[C@H]1CC#N ZINC000004338065 342853763 /nfs/dbraw/zinc/85/37/63/342853763.db2.gz UGBCOCYTKGKWNQ-AWEZNQCLSA-N 1 1 228.339 3.201 50 30 BGEAMO C[NH+]=C(Nc1ccc(C)cc1C)SC ZINC000004347970 384057137 /nfs/dbraw/zinc/05/71/37/384057137.db2.gz RFNVRCAVMLAETR-UHFFFAOYSA-N 1 1 208.330 3.064 50 30 BGEAMO CSC(=[NH2+])Nc1ccc(Cl)c(Cl)c1 ZINC000004381820 397924734 /nfs/dbraw/zinc/92/47/34/397924734.db2.gz BKHNZXYATKHUAA-UHFFFAOYSA-N 1 1 235.139 3.303 50 30 BGEAMO CN(C)c1ccc(C=[NH+]Nc2ccccc2)cc1 ZINC000004421432 342748050 /nfs/dbraw/zinc/74/80/50/342748050.db2.gz ATBRAJVELQHEKU-FOWTUZBSSA-N 1 1 239.322 3.199 50 30 BGEAMO Cc1ccccc1/N=C1\C[C@H](C)[N@H+](C)C[C@H]1C ZINC000004466949 179244058 /nfs/dbraw/zinc/24/40/58/179244058.db2.gz QWTISDOHQBTPQV-MMEFHMBZSA-N 1 1 230.355 3.428 50 30 BGEAMO CC(=[NH+]Nc1ccccc1)c1ccccc1N ZINC000004520983 188276398 /nfs/dbraw/zinc/27/63/98/188276398.db2.gz OHOPPWNOBIEEIT-LFIBNONCSA-N 1 1 225.295 3.105 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1ccc(C)cc1 ZINC000004591804 343450122 /nfs/dbraw/zinc/45/01/22/343450122.db2.gz DZDVIDXNCUVRTF-UHFFFAOYSA-N 1 1 203.329 3.393 50 30 BGEAMO C=CC[NH+](CC=C)Cc1ccccc1OCC ZINC000004616894 166336569 /nfs/dbraw/zinc/33/65/69/166336569.db2.gz LNYNRCDXMJBXOI-UHFFFAOYSA-N 1 1 231.339 3.259 50 30 BGEAMO C[C@@H]1C[C@@](CC#N)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000004763945 176278126 /nfs/dbraw/zinc/27/81/26/176278126.db2.gz UVJQLTGNJZDRIA-IIAWOOMASA-N 1 1 242.366 3.198 50 30 BGEAMO C[C@@H]1C[C@](CC#N)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000004763953 176280462 /nfs/dbraw/zinc/28/04/62/176280462.db2.gz UVJQLTGNJZDRIA-FMKPAKJESA-N 1 1 242.366 3.198 50 30 BGEAMO C[C@@H]1C[C@H](/C=N/Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000004785683 176279286 /nfs/dbraw/zinc/27/92/86/176279286.db2.gz HVZOFNAOZVRNQQ-XSSJVDGRSA-N 1 1 244.382 3.234 50 30 BGEAMO C[C@@H]1C[N@@H+](C)[C@@H](C)C[C@@H]1/C=N/Cc1ccccc1 ZINC000004785684 176279224 /nfs/dbraw/zinc/27/92/24/176279224.db2.gz HVZOFNAOZVRNQQ-VUUUPPBXSA-N 1 1 244.382 3.234 50 30 BGEAMO C[C@@H]1C[C@@H](/C=N/Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000004785685 176278303 /nfs/dbraw/zinc/27/83/03/176278303.db2.gz HVZOFNAOZVRNQQ-FEBBGVTHSA-N 1 1 244.382 3.234 50 30 BGEAMO C[C@@H]1C[N@@H+](C)[C@@H](C)C[C@H]1/C=N/Cc1ccccc1 ZINC000004785686 176278998 /nfs/dbraw/zinc/27/89/98/176278998.db2.gz HVZOFNAOZVRNQQ-KVSZQYDPSA-N 1 1 244.382 3.234 50 30 BGEAMO Cc1cccc(NC2=[NH+]CCCS2)c1C ZINC000004923241 188277001 /nfs/dbraw/zinc/27/70/01/188277001.db2.gz IYDPJNMWWNBGKZ-UHFFFAOYSA-N 1 1 220.341 3.017 50 30 BGEAMO C[C@]1(C#CC[NH+]2CCCCC2)CC1(Cl)Cl ZINC000004947748 385284399 /nfs/dbraw/zinc/28/43/99/385284399.db2.gz WJVSXBCSEJONTM-NSHDSACASA-N 1 1 246.181 3.060 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1ccccc1OC ZINC000004988876 386794660 /nfs/dbraw/zinc/79/46/60/386794660.db2.gz YRFCEALZZPDKNC-UHFFFAOYSA-N 1 1 219.328 3.093 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1cccc(OC)c1OC ZINC000004988914 385284485 /nfs/dbraw/zinc/28/44/85/385284485.db2.gz GUFRHHAIBLKJFA-UHFFFAOYSA-N 1 1 249.354 3.102 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1ccc(OC)c(OC)c1 ZINC000004989057 342755529 /nfs/dbraw/zinc/75/55/29/342755529.db2.gz MOXAMRVZQDDIMR-UHFFFAOYSA-N 1 1 249.354 3.102 50 30 BGEAMO C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000004989098 387467688 /nfs/dbraw/zinc/46/76/88/387467688.db2.gz JGRCAFAESOEQRC-CQSZACIVSA-N 1 1 245.366 3.483 50 30 BGEAMO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000004989099 387468206 /nfs/dbraw/zinc/46/82/06/387468206.db2.gz JGRCAFAESOEQRC-AWEZNQCLSA-N 1 1 245.366 3.483 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1cc(OC)cc(OC)c1 ZINC000004989138 188051510 /nfs/dbraw/zinc/05/15/10/188051510.db2.gz KZPKKOPMDFUCIT-UHFFFAOYSA-N 1 1 249.354 3.102 50 30 BGEAMO CC1(C)CC(=O)C=C(NNc2cccc[nH+]2)C1 ZINC000004990629 384095421 /nfs/dbraw/zinc/09/54/21/384095421.db2.gz PTBACSSOSBIGIK-XNTDXEJSSA-N 1 1 231.299 3.111 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1c(F)cccc1F ZINC000004996367 348392615 /nfs/dbraw/zinc/39/26/15/348392615.db2.gz QTYZMBRCRXLZAT-UHFFFAOYSA-N 1 1 225.282 3.363 50 30 BGEAMO C=C(C)C[N@@H+](CC)Cc1c(F)cccc1F ZINC000004996367 348392612 /nfs/dbraw/zinc/39/26/12/348392612.db2.gz QTYZMBRCRXLZAT-UHFFFAOYSA-N 1 1 225.282 3.363 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1ccc(OC)cc1 ZINC000005686340 355359283 /nfs/dbraw/zinc/35/92/83/355359283.db2.gz PHZAMJIDEBPYGO-UHFFFAOYSA-N 1 1 219.328 3.093 50 30 BGEAMO O=[N+]([O-])c1ccc(C/[NH+]=C/c2ccccc2)cc1 ZINC000005772363 384129043 /nfs/dbraw/zinc/12/90/43/384129043.db2.gz OCXKXLYHBZNUGO-XNTDXEJSSA-N 1 1 240.262 3.214 50 30 BGEAMO C=CC[NH2+]Cc1c(Cl)cccc1Cl ZINC000006855827 188051551 /nfs/dbraw/zinc/05/15/51/188051551.db2.gz HZZNJBHCIJWVAB-UHFFFAOYSA-N 1 1 216.111 3.269 50 30 BGEAMO CN1CCCCC/C1=[NH+]/c1ccc([N+](=O)[O-])cc1 ZINC000012725853 187306636 /nfs/dbraw/zinc/30/66/36/187306636.db2.gz ZLDXEZPDAVABEJ-YPKPFQOOSA-N 1 1 247.298 3.131 50 30 BGEAMO CC(=[NH+]Nc1ccccc1)c1cccc(N)c1 ZINC000013152556 384349717 /nfs/dbraw/zinc/34/97/17/384349717.db2.gz SNVWUZNHYWHMJO-LFIBNONCSA-N 1 1 225.295 3.105 50 30 BGEAMO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000013468379 343089556 /nfs/dbraw/zinc/08/95/56/343089556.db2.gz HABGVALJRPPCLM-IJEWVQPXSA-N 1 1 249.398 3.398 50 30 BGEAMO C=C(C)[C@H]1CC=C(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000013468381 343089303 /nfs/dbraw/zinc/08/93/03/343089303.db2.gz HABGVALJRPPCLM-LZWOXQAQSA-N 1 1 249.398 3.398 50 30 BGEAMO C[C@@H]1C[C@@](CC#N)(c2ccccc2)[C@@H](C)C[N@H+]1C ZINC000013511251 384361176 /nfs/dbraw/zinc/36/11/76/384361176.db2.gz UVJQLTGNJZDRIA-SQWLQELKSA-N 1 1 242.366 3.198 50 30 BGEAMO N#Cc1ccccc1C[N@H+]1CCc2ccccc2C1 ZINC000016332781 181144964 /nfs/dbraw/zinc/14/49/64/181144964.db2.gz FDYDUQCDIYRVKZ-UHFFFAOYSA-N 1 1 248.329 3.117 50 30 BGEAMO N#Cc1ccccc1C[N@@H+]1CCc2ccccc2C1 ZINC000016332781 181144961 /nfs/dbraw/zinc/14/49/61/181144961.db2.gz FDYDUQCDIYRVKZ-UHFFFAOYSA-N 1 1 248.329 3.117 50 30 BGEAMO C[C@@H]1C[C@](C#N)(Cc2ccccc2)[C@@H](C)C[N@H+]1C ZINC000016622279 386240364 /nfs/dbraw/zinc/24/03/64/386240364.db2.gz ZLORDNQSUUOOKL-SQWLQELKSA-N 1 1 242.366 3.099 50 30 BGEAMO C[C@@H]1C[C@@](C#N)(Cc2ccccc2)[C@@H](C)C[N@H+]1C ZINC000016622284 386240898 /nfs/dbraw/zinc/24/08/98/386240898.db2.gz ZLORDNQSUUOOKL-LZWOXQAQSA-N 1 1 242.366 3.099 50 30 BGEAMO Cc1cccc([NH+]=C2NC(=N)c3ccccc32)c1C ZINC000018066736 358020098 /nfs/dbraw/zinc/02/00/98/358020098.db2.gz ZSNJAZZYJQUFMN-UHFFFAOYSA-N 1 1 249.317 3.101 50 30 BGEAMO CCCCCCCCCC[NH+]1CCNCC1 ZINC000019365286 384515080 /nfs/dbraw/zinc/51/50/80/384515080.db2.gz UUWUIWUPMVSNGJ-UHFFFAOYSA-N 1 1 226.408 3.032 50 30 BGEAMO N#Cc1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000019472284 181105705 /nfs/dbraw/zinc/10/57/05/181105705.db2.gz NABAIZQIONKDGZ-UHFFFAOYSA-N 1 1 248.329 3.117 50 30 BGEAMO C[C@@H]1C[C@H](C)C[N@H+](Cc2ccccc2C#N)C1 ZINC000019804726 177314185 /nfs/dbraw/zinc/31/41/85/177314185.db2.gz PQFZKJDJTXLSCY-BETUJISGSA-N 1 1 228.339 3.036 50 30 BGEAMO C[C@@H]1C[C@H](C)C[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000019804743 177314587 /nfs/dbraw/zinc/31/45/87/177314587.db2.gz APRVAUGRSWIFLJ-BETUJISGSA-N 1 1 228.339 3.036 50 30 BGEAMO Cc1ccccc1/N=C1/C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000020436658 368372560 /nfs/dbraw/zinc/37/25/60/368372560.db2.gz QWTISDOHQBTPQV-FJOSAAFMSA-N 1 1 230.355 3.428 50 30 BGEAMO Cc1ccccc1/N=C1/C[C@H](C)[N@H+](C)C[C@H]1C ZINC000020436663 368372584 /nfs/dbraw/zinc/37/25/84/368372584.db2.gz QWTISDOHQBTPQV-JJLJGCLUSA-N 1 1 230.355 3.428 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1ccc(N(C)C)cc1 ZINC000023281532 590764673 /nfs/dbraw/zinc/76/46/73/590764673.db2.gz XYCFFDHMHMNJLK-UHFFFAOYSA-N 1 1 232.371 3.151 50 30 BGEAMO C=C(C)C[N@H+](CC)Cc1ccc(NC(C)=O)cc1 ZINC000023281739 134158179 /nfs/dbraw/zinc/15/81/79/134158179.db2.gz DCDSELBYIBWHLW-UHFFFAOYSA-N 1 1 246.354 3.043 50 30 BGEAMO Cc1ccccc1/N=C1\C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000025558917 179243948 /nfs/dbraw/zinc/24/39/48/179243948.db2.gz QWTISDOHQBTPQV-PUSDIMDNSA-N 1 1 230.355 3.428 50 30 BGEAMO Cc1ccccc1/N=C1\C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000025558921 179244007 /nfs/dbraw/zinc/24/40/07/179244007.db2.gz QWTISDOHQBTPQV-SAFUZZNQSA-N 1 1 230.355 3.428 50 30 BGEAMO CC[C@@H]1CCCC[N@H+]1Cc1ccccc1C#N ZINC000031945808 352634357 /nfs/dbraw/zinc/63/43/57/352634357.db2.gz QHRZQMTVZCKSJY-OAHLLOKOSA-N 1 1 228.339 3.323 50 30 BGEAMO CC[C@H]1CCCC[N@H+]1Cc1ccccc1C#N ZINC000031945809 352634415 /nfs/dbraw/zinc/63/44/15/352634415.db2.gz QHRZQMTVZCKSJY-HNNXBMFYSA-N 1 1 228.339 3.323 50 30 BGEAMO Cc1ccc(C[N@H+](C)Cc2ccc(C#N)cc2)o1 ZINC000035122340 355838506 /nfs/dbraw/zinc/83/85/06/355838506.db2.gz KJDUQSPYUKAIJJ-UHFFFAOYSA-N 1 1 240.306 3.092 50 30 BGEAMO C[N@@H+](Cc1ccsc1)Cc1cccc(C#N)c1 ZINC000035123850 355838787 /nfs/dbraw/zinc/83/87/87/355838787.db2.gz XBBGTOSYTJBWLB-UHFFFAOYSA-N 1 1 242.347 3.252 50 30 BGEAMO C[C@@H]1C[C@](C#N)(Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000035360323 176281002 /nfs/dbraw/zinc/28/10/02/176281002.db2.gz ZLORDNQSUUOOKL-IIAWOOMASA-N 1 1 242.366 3.099 50 30 BGEAMO C[C@@H]1C[C@@](C#N)(Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000035360328 176278800 /nfs/dbraw/zinc/27/88/00/176278800.db2.gz ZLORDNQSUUOOKL-FMKPAKJESA-N 1 1 242.366 3.099 50 30 BGEAMO CC[N@@H+](Cc1ccc(C#N)cc1F)C1CCCC1 ZINC000035766153 359315773 /nfs/dbraw/zinc/31/57/73/359315773.db2.gz IBFCBTLHNGPVDT-UHFFFAOYSA-N 1 1 246.329 3.462 50 30 BGEAMO CC[C@@H](CC#N)[NH2+]Cc1ccc(Cl)cc1 ZINC000036680438 487800525 /nfs/dbraw/zinc/80/05/25/487800525.db2.gz RJHWMRLEPUOUIQ-LBPRGKRZSA-N 1 1 222.719 3.122 50 30 BGEAMO CC[C@H](CC#N)[NH2+]Cc1ccc(Cl)cc1 ZINC000036680440 487800569 /nfs/dbraw/zinc/80/05/69/487800569.db2.gz RJHWMRLEPUOUIQ-GFCCVEGCSA-N 1 1 222.719 3.122 50 30 BGEAMO C[N@@H+](CCCC#N)Cc1ccc(Cl)cc1 ZINC000042224083 374253977 /nfs/dbraw/zinc/25/39/77/374253977.db2.gz QGMAEZLDKNYIGG-UHFFFAOYSA-N 1 1 222.719 3.076 50 30 BGEAMO C[N@@H+](CCCC#N)Cc1ccccc1Cl ZINC000042224084 342995470 /nfs/dbraw/zinc/99/54/70/342995470.db2.gz VLFIPIZGBLFEKP-UHFFFAOYSA-N 1 1 222.719 3.076 50 30 BGEAMO C[N@H+](CCCC#N)Cc1ccccc1Cl ZINC000042224084 342995469 /nfs/dbraw/zinc/99/54/69/342995469.db2.gz VLFIPIZGBLFEKP-UHFFFAOYSA-N 1 1 222.719 3.076 50 30 BGEAMO N#CCCCC[N@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000042224851 187265459 /nfs/dbraw/zinc/26/54/59/187265459.db2.gz TTWUGUSFOXLGFD-UONOGXRCSA-N 1 1 220.360 3.335 50 30 BGEAMO N#CCCCC[N@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000042224852 361969563 /nfs/dbraw/zinc/96/95/63/361969563.db2.gz TTWUGUSFOXLGFD-KBPBESRZSA-N 1 1 220.360 3.335 50 30 BGEAMO N#CCCCC[N@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000042224854 188119497 /nfs/dbraw/zinc/11/94/97/188119497.db2.gz TTWUGUSFOXLGFD-ZIAGYGMSSA-N 1 1 220.360 3.335 50 30 BGEAMO N#CCCCC[N@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000042224856 398011969 /nfs/dbraw/zinc/01/19/69/398011969.db2.gz TTWUGUSFOXLGFD-KGLIPLIRSA-N 1 1 220.360 3.335 50 30 BGEAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCC#N ZINC000044125912 177115784 /nfs/dbraw/zinc/11/57/84/177115784.db2.gz UJUWSYVJYCEUOK-BETUJISGSA-N 1 1 208.349 3.333 50 30 BGEAMO C[N@@H+](C[C@H](C#N)CCC#N)C1CCCCCC1 ZINC000044892187 411141599 /nfs/dbraw/zinc/14/15/99/411141599.db2.gz BHGBZBYKEHSZDP-ZDUSSCGKSA-N 1 1 233.359 3.085 50 30 BGEAMO C[N@@H+](C[C@@H](C#N)CCC#N)C1CCCCCC1 ZINC000044892190 411141640 /nfs/dbraw/zinc/14/16/40/411141640.db2.gz BHGBZBYKEHSZDP-CYBMUJFWSA-N 1 1 233.359 3.085 50 30 BGEAMO CC(C)[N@H+](Cc1cccc(C#N)c1)CC1CC1 ZINC000047861654 384468826 /nfs/dbraw/zinc/46/88/26/384468826.db2.gz JGZFZHASZZEPLL-UHFFFAOYSA-N 1 1 228.339 3.179 50 30 BGEAMO C=C(C)C[N@@H+](C)CCCOc1ccc(F)cc1 ZINC000048070548 411174213 /nfs/dbraw/zinc/17/42/13/411174213.db2.gz GQCVPWLPTGVDHR-UHFFFAOYSA-N 1 1 237.318 3.103 50 30 BGEAMO C=C(Br)C[N@H+](C)C1CCCCC1 ZINC000052440584 386922867 /nfs/dbraw/zinc/92/28/67/386922867.db2.gz DBISAVNHRYOWMP-UHFFFAOYSA-N 1 1 232.165 3.160 50 30 BGEAMO 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/nfs/dbraw/zinc/79/80/83/388798083.db2.gz CDDPZELBRJKTJW-UHFFFAOYSA-N 1 1 240.709 3.215 50 30 BGEAMO C=C(C)C[N@H+](CC)[C@@H](C)c1ccccn1 ZINC000095978552 388797940 /nfs/dbraw/zinc/79/79/40/388797940.db2.gz DZXREXQWNZOGHR-LBPRGKRZSA-N 1 1 204.317 3.041 50 30 BGEAMO C=C(C)C[N@H+](CC)[C@H](C)c1ccccn1 ZINC000095978553 388797039 /nfs/dbraw/zinc/79/70/39/388797039.db2.gz DZXREXQWNZOGHR-GFCCVEGCSA-N 1 1 204.317 3.041 50 30 BGEAMO N#CCCC[N@@H+]1CC=C(c2ccccc2F)CC1 ZINC000097161795 181035879 /nfs/dbraw/zinc/03/58/79/181035879.db2.gz MNNZDPWZCFOZJM-UHFFFAOYSA-N 1 1 244.313 3.219 50 30 BGEAMO O=[N+]([O-])c1ccc(/C=[NH+]/Cc2ccccc2)cc1 ZINC000100292576 384630241 /nfs/dbraw/zinc/63/02/41/384630241.db2.gz FAIXPVPVFGXBEI-RVDMUPIBSA-N 1 1 240.262 3.214 50 30 BGEAMO CCCCCCCCOC(=O)[C@H]([NH3+])CC(C)C ZINC000100477438 384643733 /nfs/dbraw/zinc/64/37/33/384643733.db2.gz IUJSCRUTNQAENA-CYBMUJFWSA-N 1 1 243.391 3.264 50 30 BGEAMO Cc1ccccc1/N=C1/C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000103471690 179244246 /nfs/dbraw/zinc/24/42/46/179244246.db2.gz QWTISDOHQBTPQV-CRQJOFGKSA-N 1 1 230.355 3.428 50 30 BGEAMO Cc1ccccc1/N=C1/C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000103471694 179244772 /nfs/dbraw/zinc/24/47/72/179244772.db2.gz QWTISDOHQBTPQV-UBQVSUSGSA-N 1 1 230.355 3.428 50 30 BGEAMO CC[C@]1(C)CCC[N@@H+](C[C@@H](C#N)CCC#N)CC1 ZINC000110671298 388648993 /nfs/dbraw/zinc/64/89/93/388648993.db2.gz MDUQCWOWADQALL-HUUCEWRRSA-N 1 1 247.386 3.332 50 30 BGEAMO Cc1ccccc1/N=C1\C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000136440008 179244477 /nfs/dbraw/zinc/24/44/77/179244477.db2.gz QWTISDOHQBTPQV-QVDVFPETSA-N 1 1 230.355 3.428 50 30 BGEAMO C=C(C)CC[N@H+](C)Cc1cccc(N(C)C)c1 ZINC000170599661 188252422 /nfs/dbraw/zinc/25/24/22/188252422.db2.gz KJMGCGQFLMUCRT-UHFFFAOYSA-N 1 1 232.371 3.151 50 30 BGEAMO N#Cc1ccccc1C[N@H+]1CCC2(CCCC2)C1 ZINC000174269047 487499786 /nfs/dbraw/zinc/49/97/86/487499786.db2.gz XICHHVDHDPOEAR-UHFFFAOYSA-N 1 1 240.350 3.324 50 30 BGEAMO C[C@@H](CC#N)[NH+]1CCC(c2ccsc2)CC1 ZINC000186509920 524338347 /nfs/dbraw/zinc/33/83/47/524338347.db2.gz YNMSJTJKGBFYLM-NSHDSACASA-N 1 1 234.368 3.230 50 30 BGEAMO C[C@H](CC#N)[NH+]1CCC(c2ccsc2)CC1 ZINC000186509939 526218609 /nfs/dbraw/zinc/21/86/09/526218609.db2.gz YNMSJTJKGBFYLM-LLVKDONJSA-N 1 1 234.368 3.230 50 30 BGEAMO Cc1[nH+]cn(Cc2ccc(Cl)cc2C#N)c1C ZINC000186648056 398327018 /nfs/dbraw/zinc/32/70/18/398327018.db2.gz FMSUSURZMSLJEE-UHFFFAOYSA-N 1 1 245.713 3.073 50 30 BGEAMO Cc1ccc(C[NH+]2CCC(C#N)CC2)cc1Cl ZINC000193822282 347507433 /nfs/dbraw/zinc/50/74/33/347507433.db2.gz LALMYVQCKBZZIJ-UHFFFAOYSA-N 1 1 248.757 3.384 50 30 BGEAMO CC[C@@]1(C)CCC[N@@H+](C[C@@H](C#N)CCC#N)CC1 ZINC000195536565 171199563 /nfs/dbraw/zinc/19/95/63/171199563.db2.gz MDUQCWOWADQALL-CABCVRRESA-N 1 1 247.386 3.332 50 30 BGEAMO Cc1ccc([C@H]2CCC[N@@H+]2[C@H](C)CC#N)s1 ZINC000225250487 369122460 /nfs/dbraw/zinc/12/24/60/369122460.db2.gz GVHQEEZUPYJBRS-ZYHUDNBSSA-N 1 1 234.368 3.496 50 30 BGEAMO Cc1ccc([C@@H]2CCC[N@@H+]2[C@H](C)CC#N)s1 ZINC000240551674 525824565 /nfs/dbraw/zinc/82/45/65/525824565.db2.gz GVHQEEZUPYJBRS-PWSUYJOCSA-N 1 1 234.368 3.496 50 30 BGEAMO C[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CCCCC#N ZINC000247707756 525355479 /nfs/dbraw/zinc/35/54/79/525355479.db2.gz ZIRPOEVAAJJRGV-HZSPNIEDSA-N 1 1 220.360 3.333 50 30 BGEAMO C[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CCCCC#N ZINC000247707758 525513519 /nfs/dbraw/zinc/51/35/19/525513519.db2.gz ZIRPOEVAAJJRGV-MGPQQGTHSA-N 1 1 220.360 3.333 50 30 BGEAMO CN1CCCCCC1=[NH+]c1cccc([N+](=O)[O-])c1 ZINC000252604857 363990524 /nfs/dbraw/zinc/99/05/24/363990524.db2.gz GEMMJXTXKCIJAL-UHFFFAOYSA-N 1 1 247.298 3.131 50 30 BGEAMO CN1CCCCCC1=[NH+]c1ccc([N+](=O)[O-])cc1 ZINC000252642340 523791197 /nfs/dbraw/zinc/79/11/97/523791197.db2.gz ZLDXEZPDAVABEJ-UHFFFAOYSA-N 1 1 247.298 3.131 50 30 BGEAMO C(/C=C/c1ccco1)=[NH+]n1cnc2ccccc21 ZINC000252679260 366244731 /nfs/dbraw/zinc/24/47/31/366244731.db2.gz KADOUBPDHNFHQQ-WLKZSJHPSA-N 1 1 237.262 3.177 50 30 BGEAMO C[C@@H](CC#N)[N@@H+](C)Cc1cc2ccncc2s1 ZINC000596996555 348640911 /nfs/dbraw/zinc/64/09/11/348640911.db2.gz UBAPRWYPASNHNN-JTQLQIEISA-N 1 1 245.351 3.030 50 30 BGEAMO C[C@@H](CC#N)[N@H+](C)Cc1cc2ccncc2s1 ZINC000596996555 348640908 /nfs/dbraw/zinc/64/09/08/348640908.db2.gz UBAPRWYPASNHNN-JTQLQIEISA-N 1 1 245.351 3.030 50 30 BGEAMO C[C@H](CC#N)[N@@H+](C)Cc1cc2ccncc2s1 ZINC000596996556 348640888 /nfs/dbraw/zinc/64/08/88/348640888.db2.gz UBAPRWYPASNHNN-SNVBAGLBSA-N 1 1 245.351 3.030 50 30 BGEAMO C[C@H](CC#N)[N@H+](C)Cc1cc2ccncc2s1 ZINC000596996556 348640885 /nfs/dbraw/zinc/64/08/85/348640885.db2.gz UBAPRWYPASNHNN-SNVBAGLBSA-N 1 1 245.351 3.030 50 30 BGEAMO C(/C=C\c1ccco1)=[NH+]n1cnc2ccccc21 ZINC000606375866 351613845 /nfs/dbraw/zinc/61/38/45/351613845.db2.gz KADOUBPDHNFHQQ-QKYNCGQJSA-N 1 1 237.262 3.177 50 30 BGEAMO CCc1ccc(C[N@H+]2CCC[C@@](C)(C#N)C2)s1 ZINC000612405573 359832158 /nfs/dbraw/zinc/83/21/58/359832158.db2.gz AKVFSQQPICMVGC-AWEZNQCLSA-N 1 1 248.395 3.436 50 30 BGEAMO CCc1ccc(C[N@@H+]2CCC[C@@](C)(C#N)C2)s1 ZINC000612405573 359832155 /nfs/dbraw/zinc/83/21/55/359832155.db2.gz AKVFSQQPICMVGC-AWEZNQCLSA-N 1 1 248.395 3.436 50 30 BGEAMO CCc1ccc(C[N@H+]2CCC[C@](C)(C#N)C2)s1 ZINC000612405574 359832216 /nfs/dbraw/zinc/83/22/16/359832216.db2.gz AKVFSQQPICMVGC-CQSZACIVSA-N 1 1 248.395 3.436 50 30 BGEAMO CCc1ccc(C[N@@H+]2CCC[C@](C)(C#N)C2)s1 ZINC000612405574 359832215 /nfs/dbraw/zinc/83/22/15/359832215.db2.gz AKVFSQQPICMVGC-CQSZACIVSA-N 1 1 248.395 3.436 50 30 BGEAMO