smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CC(=O)C(N=Nc1ccccc1)C(=O)OC ZINC000100296180 349657142 /nfs/dbraw/zinc/65/71/42/349657142.db2.gz BZHNBNLNJLSPDQ-QINSGFPZSA-N 0 1 278.264 0.760 50 30 CCEAMN C#CCOC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000020725018 348077609 /nfs/dbraw/zinc/07/76/09/348077609.db2.gz FUUDTFNFXJOICQ-MRXNPFEDSA-N 0 1 292.354 0.958 50 30 CCEAMN COCC(=O)NCC#CCN(C)Cc1ccccc1 ZINC000075165115 349025462 /nfs/dbraw/zinc/02/54/62/349025462.db2.gz LZBYTJGWWCIVPR-UHFFFAOYSA-N 0 1 260.337 0.884 50 30 CCEAMN C[C@H](O)CN1CCN(CCOc2ccccc2C#N)CC1 ZINC000089895954 349410894 /nfs/dbraw/zinc/41/08/94/349410894.db2.gz UDIKALDUYDXYHI-AWEZNQCLSA-N 0 1 289.379 0.935 50 30 CCEAMN N#Cc1c[nH]c(C(=O)N2CCN(C3CCOCC3)CC2)c1 ZINC000176495950 351176168 /nfs/dbraw/zinc/17/61/68/351176168.db2.gz RUVGQFWNXHZLDR-UHFFFAOYSA-N 0 1 288.351 0.823 50 30 CCEAMN O=C([O-])C[C@@H]1COCC[N@H+]1Cc1ccc(C#CCO)cc1 ZINC000097766640 389068860 /nfs/dbraw/zinc/06/88/60/389068860.db2.gz GIOHDSMXVPKMRD-OAHLLOKOSA-N 0 1 289.331 0.706 50 30 CCEAMN O=C([O-])C[C@@H]1COCC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC000097766640 389068863 /nfs/dbraw/zinc/06/88/63/389068863.db2.gz GIOHDSMXVPKMRD-OAHLLOKOSA-N 0 1 289.331 0.706 50 30 CCEAMN O=C1NC(=S)NC(=O)C1=NNc1ccc2c(c1)OCO2 ZINC000006962190 170259208 /nfs/dbraw/zinc/25/92/08/170259208.db2.gz SBCRGRKDJSKGEE-UHFFFAOYSA-N 0 1 292.276 0.554 50 30 CCEAMN C=CCN(CC=C)C(=O)CN[C@H]1CCCCNC1=O ZINC000065509092 348719236 /nfs/dbraw/zinc/71/92/36/348719236.db2.gz KBDJWYTUQDXOOW-LBPRGKRZSA-N 0 1 265.357 0.445 50 30 CCEAMN C[C@@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C ZINC000072279646 348919250 /nfs/dbraw/zinc/91/92/50/348919250.db2.gz JIYSKVZCFMEGKT-CHWSQXEVSA-N 0 1 296.415 0.134 50 30 CCEAMN Cc1c(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)cc(C#N)n1C ZINC000091665007 180220795 /nfs/dbraw/zinc/22/07/95/180220795.db2.gz PBXRCVCBVNUYOV-GASCZTMLSA-N 0 1 289.379 0.913 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000106868078 186143837 /nfs/dbraw/zinc/14/38/37/186143837.db2.gz IUPBQWZCIKAKSG-AGIUHOORSA-N 0 1 269.389 0.064 50 30 CCEAMN C=CCNC(=O)CN1CCN(C[C@@H](O)C(C)(C)C)CC1 ZINC000069630434 388950855 /nfs/dbraw/zinc/95/08/55/388950855.db2.gz SWOLNMSAKZAYAW-CYBMUJFWSA-N 0 1 283.416 0.313 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@H]1[C@H]1CCCN1C(C)=O ZINC000069947764 388952263 /nfs/dbraw/zinc/95/22/63/388952263.db2.gz KGQDBZAWEKILFY-UONOGXRCSA-N 0 1 279.384 0.764 50 30 CCEAMN C=CC[N@@H+]1C[C@@H]2CN(C(=O)NC(C)C)C[C@]2(C(=O)[O-])C1 ZINC000091593557 389023874 /nfs/dbraw/zinc/02/38/74/389023874.db2.gz VOQLKWLAVCMUSF-BXUZGUMPSA-N 0 1 281.356 0.609 50 30 CCEAMN Cc1nc2n(n1)C[C@H](NC([O-])=[NH+]CC1=CCCOC1)CC2 ZINC000329425320 389163498 /nfs/dbraw/zinc/16/34/98/389163498.db2.gz ILFBWIMBRSUHFR-GFCCVEGCSA-N 0 1 291.355 0.752 50 30 CCEAMN Cc1nc2n(n1)C[C@H](NC(=O)NCC1=CCCOC1)CC2 ZINC000329425320 389163500 /nfs/dbraw/zinc/16/35/00/389163500.db2.gz ILFBWIMBRSUHFR-GFCCVEGCSA-N 0 1 291.355 0.752 50 30 CCEAMN Cc1nnc(NN=Cc2cccc([N+](=O)[O-])c2)n1N ZINC000005669837 170126028 /nfs/dbraw/zinc/12/60/28/170126028.db2.gz XVZRZPCJHINXOB-WUXMJOGZSA-N 0 1 261.245 0.655 50 30 CCEAMN C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCN(C)C ZINC000085470523 179075045 /nfs/dbraw/zinc/07/50/45/179075045.db2.gz NUCJYEHPEYLXMK-SWLSCSKDSA-N 0 1 288.347 0.896 50 30 CCEAMN Nc1nnnn1/N=C/c1cc(Br)c(O)cc1O ZINC000004132670 347990381 /nfs/dbraw/zinc/99/03/81/347990381.db2.gz NVEBSBVUPKVXRW-QDEBKDIKSA-N 0 1 299.088 0.311 50 30 CCEAMN C=C=CCNC(=O)C(=NOCC(=O)OCC)c1ccn[nH]1 ZINC000606444243 363288216 /nfs/dbraw/zinc/28/82/16/363288216.db2.gz HKCBRWCEKBXAOQ-UHFFFAOYSA-N 0 1 292.295 0.151 50 30 CCEAMN N#Cc1ccncc1N1CCN(Cc2nnc[nH]2)CC1 ZINC000593506756 360102165 /nfs/dbraw/zinc/10/21/65/360102165.db2.gz AYLLSRBZFZEWOX-UHFFFAOYSA-N 0 1 269.312 0.394 50 30 CCEAMN CC(C)[C@](C)(C#N)NC(=O)CN1C[C@H](C(N)=O)CC[C@H]1C ZINC000069842680 388951408 /nfs/dbraw/zinc/95/14/08/388951408.db2.gz ZMCRUJRLMOWOPU-JMSVASOKSA-N 0 1 294.399 0.627 50 30 CCEAMN C=CCN1C(=O)NC(=O)C(=C(C)NC[C@@H]2CCCO2)C1=O ZINC000006561948 170213668 /nfs/dbraw/zinc/21/36/68/170213668.db2.gz KJHIXMSPGBFFAJ-SPQRFVMMSA-N 0 1 293.323 0.293 50 30 CCEAMN CCn1cc(CN2CC[C@H](CO)[C@H](O)C2)cc1C#N ZINC000072172390 176333130 /nfs/dbraw/zinc/33/31/30/176333130.db2.gz HIYSECLPBMTSMM-TZMCWYRMSA-N 0 1 263.341 0.555 50 30 CCEAMN C=CCN1CCCN(C(=O)[C@H]2CCCN(C(C)=O)C2)CC1 ZINC000072252619 176350166 /nfs/dbraw/zinc/35/01/66/176350166.db2.gz ISVPLVVNLMUKOJ-HNNXBMFYSA-N 0 1 293.411 0.965 50 30 CCEAMN C#CCN1CCC(C(=O)N2C[C@H](C)[C@H](O)C2)CC1 ZINC000095982785 544551901 /nfs/dbraw/zinc/55/19/01/544551901.db2.gz NYZPORSHXWEXJY-WCQYABFASA-N 0 1 250.342 0.171 50 30 CCEAMN C#CCNC(=O)NCCCN1C[C@@H](C)O[C@H](C)C1 ZINC000193120568 527011136 /nfs/dbraw/zinc/01/11/36/527011136.db2.gz MQUUXXVCOUTHNG-VXGBXAGGSA-N 0 1 253.346 0.418 50 30 CCEAMN C[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@H]1C ZINC000106839984 349733806 /nfs/dbraw/zinc/73/38/06/349733806.db2.gz ZWXDZNVNCNWGOJ-NEPJUHHUSA-N 0 1 260.341 0.845 50 30 CCEAMN CNC(=O)c1nc[nH]c1NN=C(C)c1nnn(C)c1C ZINC000004477894 347995099 /nfs/dbraw/zinc/99/50/99/347995099.db2.gz JQLCKZUOHIMZNS-GIDUJCDVSA-N 0 1 276.304 0.042 50 30 CCEAMN CCOC(=O)C(=O)N(O)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000013387820 348026391 /nfs/dbraw/zinc/02/63/91/348026391.db2.gz ASLHFNLINGYMJN-JTQLQIEISA-N 0 1 282.252 0.785 50 30 CCEAMN C#CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1OC ZINC000013896715 348031567 /nfs/dbraw/zinc/03/15/67/348031567.db2.gz ROXGXKXPDDXREL-JXMROGBWSA-N 0 1 272.260 0.888 50 30 CCEAMN N#CCNC(=O)CNC1(C(=O)NCC2CC2)CCCC1 ZINC000085936607 349337388 /nfs/dbraw/zinc/33/73/88/349337388.db2.gz CLNVPEHQLLCTIZ-UHFFFAOYSA-N 0 1 278.356 0.055 50 30 CCEAMN CN1CCN(C)[C@H](CNC(=O)C2(O)CCCC2)C1 ZINC000329409534 389162859 /nfs/dbraw/zinc/16/28/59/389162859.db2.gz BFFPJATWYXGULP-LLVKDONJSA-N 0 1 255.362 0.494 50 30 CCEAMN O=C1NC(=O)C(=CNc2ccc(OC(F)F)cc2)C(=O)N1 ZINC000004837320 170026976 /nfs/dbraw/zinc/02/69/76/170026976.db2.gz ICTWYXGVCDUYTL-PJQLUOCWSA-N 0 1 297.217 0.973 50 30 CCEAMN C=CCN1CCCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)CC1 ZINC000072252620 176350240 /nfs/dbraw/zinc/35/02/40/176350240.db2.gz ISVPLVVNLMUKOJ-OAHLLOKOSA-N 0 1 293.411 0.965 50 30 CCEAMN CC#CC(=O)NC[C@H]1C[C@H](c2nc(C(C)C)n[nH]2)C[C@H]1O ZINC000685943181 545870242 /nfs/dbraw/zinc/87/02/42/545870242.db2.gz SUPBIWJDFHHCKA-QJPTWQEYSA-N 0 1 290.367 0.922 50 30 CCEAMN CC#CC(=O)NC[C@H]1C[C@H](c2n[nH]c(C(C)C)n2)C[C@H]1O ZINC000685943181 545870244 /nfs/dbraw/zinc/87/02/44/545870244.db2.gz SUPBIWJDFHHCKA-QJPTWQEYSA-N 0 1 290.367 0.922 50 30 CCEAMN C#CCN1CCC(C(=O)N2C[C@H](O)[C@@H](C)C2)CC1 ZINC000095982783 544552016 /nfs/dbraw/zinc/55/20/16/544552016.db2.gz NYZPORSHXWEXJY-AAEUAGOBSA-N 0 1 250.342 0.171 50 30 CCEAMN CC(C)(C#N)CCCN1CCCN(S(N)(=O)=O)CC1 ZINC000096445721 277120511 /nfs/dbraw/zinc/12/05/11/277120511.db2.gz OHVRCVQPNUXMRO-UHFFFAOYSA-N 0 1 288.417 0.528 50 30 CCEAMN C=CCn1c(CN)nnc1SCCN1CCOCC1 ZINC000426734574 813037504 /nfs/dbraw/zinc/03/75/04/813037504.db2.gz WWGGVDJFWFZLNG-UHFFFAOYSA-N 0 1 283.401 0.347 50 30 CCEAMN Cc1[nH]oc(=O)c1N=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000102583997 349681464 /nfs/dbraw/zinc/68/14/64/349681464.db2.gz CAQNIVZQQSPSPK-OQLLNIDSSA-N 0 1 259.225 0.557 50 30 CCEAMN C[C@@H](O)CN1CCN(CCOc2cccc(C#N)c2)CC1 ZINC000070039955 348869916 /nfs/dbraw/zinc/86/99/16/348869916.db2.gz DIMCTWQYDPZGIA-CQSZACIVSA-N 0 1 289.379 0.935 50 30 CCEAMN C[C@@H](O)CN1CCN(c2ncccc2C#N)C[C@H]1C ZINC000071859487 348911848 /nfs/dbraw/zinc/91/18/48/348911848.db2.gz FOPIEQMOGFUDIN-VXGBXAGGSA-N 0 1 260.341 0.845 50 30 CCEAMN Cc1nc([C@@H](C)NC(=O)c2ccc(C#N)nc2)n[nH]1 ZINC000221401909 351978655 /nfs/dbraw/zinc/97/86/55/351978655.db2.gz VWGNUUGWALFZHF-SSDOTTSWSA-N 0 1 256.269 0.871 50 30 CCEAMN C=CCNC(=O)CN1CCC(Cc2noc(C)n2)CC1 ZINC000252496027 352517731 /nfs/dbraw/zinc/51/77/31/352517731.db2.gz PEIJXQFXXHULII-UHFFFAOYSA-N 0 1 278.356 0.935 50 30 CCEAMN C#CCNCC(=O)NC[C@@H](O)c1ccc(F)cc1 ZINC000585136582 359251734 /nfs/dbraw/zinc/25/17/34/359251734.db2.gz LTGMWFILORQETR-GFCCVEGCSA-N 0 1 250.273 0.198 50 30 CCEAMN COC(=O)C(=NNc1ccccc1)C(=O)C(OC)OC ZINC000002167449 388755797 /nfs/dbraw/zinc/75/57/97/388755797.db2.gz NIRGOMQTVIKUAQ-GDNBJRDFSA-N 0 1 280.280 0.816 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000069627892 388950619 /nfs/dbraw/zinc/95/06/19/388950619.db2.gz VGIRSGIRECKBAV-KBPBESRZSA-N 0 1 297.443 0.702 50 30 CCEAMN C=CCn1ncc(CN2CC[C@](C)(O)[C@@H](O)C2)c1C ZINC000096150138 389046353 /nfs/dbraw/zinc/04/63/53/389046353.db2.gz DKYRUFATVINMQW-KBPBESRZSA-N 0 1 265.357 0.695 50 30 CCEAMN CC(C)[C@@](C)(C#N)NC(=O)CN1C[C@@H](C(N)=O)CC[C@H]1C ZINC000245877718 280101939 /nfs/dbraw/zinc/10/19/39/280101939.db2.gz ZMCRUJRLMOWOPU-TYNCELHUSA-N 0 1 294.399 0.627 50 30 CCEAMN CS(=O)(=O)c1ccc(C(C=O)=CO)c([N+](=O)[O-])c1 ZINC000100000509 349654686 /nfs/dbraw/zinc/65/46/86/349654686.db2.gz DEDOAYHMNVGYGD-UHFFFAOYSA-N 0 1 271.250 0.480 50 30 CCEAMN N#CCC[C@H](C#N)CNC[C@@H]1CN(C2CC2)CCO1 ZINC000106789276 349732038 /nfs/dbraw/zinc/73/20/38/349732038.db2.gz WMIKIGFEUPGWAW-TZMCWYRMSA-N 0 1 262.357 0.883 50 30 CCEAMN COc1cc([N+](=O)[O-])cc(/C=N/NS(C)(=O)=O)c1O ZINC000002081045 347964887 /nfs/dbraw/zinc/96/48/87/347964887.db2.gz RZAJVHUBQYASPW-BJMVGYQFSA-N 0 1 289.269 0.192 50 30 CCEAMN CN(CC#CCNC(=O)c1cn(C)nn1)Cc1ccccc1 ZINC000075165156 349025433 /nfs/dbraw/zinc/02/54/33/349025433.db2.gz YWBJCMJEGVOFAD-UHFFFAOYSA-N 0 1 297.362 0.680 50 30 CCEAMN COc1cc(CN=Nc2nn[nH]n2)cc(OC)c1OC ZINC000252628901 352521103 /nfs/dbraw/zinc/52/11/03/352521103.db2.gz TUIZDBKFLXONPU-UHFFFAOYSA-N 0 1 278.272 0.672 50 30 CCEAMN Cc1cc(O)n(CCCN2CCCC2=O)c(=O)c1C#N ZINC000011765571 388773602 /nfs/dbraw/zinc/77/36/02/388773602.db2.gz WUKWRUZQUFPSFV-UHFFFAOYSA-N 0 1 275.308 0.747 50 30 CCEAMN N#C[C@@H]1COCCN1C(=O)c1c(O)cccc1F ZINC000187268224 388873146 /nfs/dbraw/zinc/87/31/46/388873146.db2.gz LPYSREAVOBBUJW-MRVPVSSYSA-N 0 1 250.229 0.896 50 30 CCEAMN C=CCN(CC=C)C(=O)CN1CCC[C@H](CO)C1 ZINC000047916250 388884337 /nfs/dbraw/zinc/88/43/37/388884337.db2.gz ADVGARRZNCYTSO-ZDUSSCGKSA-N 0 1 252.358 0.891 50 30 CCEAMN C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@@H]2C1 ZINC000328943635 389146476 /nfs/dbraw/zinc/14/64/76/389146476.db2.gz ULENCCSLBKCXHX-VXGBXAGGSA-N 0 1 299.396 0.025 50 30 CCEAMN CN1CC[C@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@@H]2C1 ZINC000328943635 389146479 /nfs/dbraw/zinc/14/64/79/389146479.db2.gz ULENCCSLBKCXHX-VXGBXAGGSA-N 0 1 299.396 0.025 50 30 CCEAMN CO[C@@]12OC(C)=NC1=CC(=[N+]([O-])O)C=C2[N+](=O)[O-] ZINC000006419726 397371624 /nfs/dbraw/zinc/37/16/24/397371624.db2.gz XDTVXIMAADBAEA-SECBINFHSA-N 0 1 255.186 0.176 50 30 CCEAMN C=CCc1c(C)nc(N)nc1NCCNS(C)(=O)=O ZINC000095367464 349604138 /nfs/dbraw/zinc/60/41/38/349604138.db2.gz FBICWBWNKPUHCP-UHFFFAOYSA-N 0 1 285.373 0.057 50 30 CCEAMN C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CCN(C)C ZINC000085470527 179075454 /nfs/dbraw/zinc/07/54/54/179075454.db2.gz NUCJYEHPEYLXMK-WFASDCNBSA-N 0 1 288.347 0.896 50 30 CCEAMN C=CCn1cc(CN[C@H](C(N)=O)C(C)C)c(C)n1 ZINC000055270460 348574183 /nfs/dbraw/zinc/57/41/83/348574183.db2.gz LQIIJDNJCDLJOC-LBPRGKRZSA-N 0 1 250.346 0.977 50 30 CCEAMN Cc1[nH]oc(=O)c1N=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000252595383 352520071 /nfs/dbraw/zinc/52/00/71/352520071.db2.gz CAQNIVZQQSPSPK-UHFFFAOYSA-N 0 1 259.225 0.557 50 30 CCEAMN CN(C)c1ccc(C=NNC(=N)N)cc1[N+](=O)[O-] ZINC000004182180 388759158 /nfs/dbraw/zinc/75/91/58/388759158.db2.gz GDIRMWOXEPARKY-AWNIVKPZSA-N 0 1 250.262 0.478 50 30 CCEAMN C=CCn1c(CNC)nnc1SC[C@@H](C)CO ZINC000426489386 389669321 /nfs/dbraw/zinc/66/93/21/389669321.db2.gz QPTQPLPNOCKQDM-VIFPVBQESA-N 0 1 256.375 0.904 50 30 CCEAMN CO[C@]12OC(C)=NC1=CC(=[N+]([O-])O)C=C2[N+](=O)[O-] ZINC000006419727 286175234 /nfs/dbraw/zinc/17/52/34/286175234.db2.gz XDTVXIMAADBAEA-VIFPVBQESA-N 0 1 255.186 0.176 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1noc(COC)n1 ZINC000426498563 527320978 /nfs/dbraw/zinc/32/09/78/527320978.db2.gz NAYNLXUDEQZKOQ-UHFFFAOYSA-N 0 1 296.356 0.745 50 30 CCEAMN CCCn1nnnc1NC(=O)N[C@@H]1CN2CCC1CC2 ZINC000096879119 649824613 /nfs/dbraw/zinc/82/46/13/649824613.db2.gz OHDNIJHBLRDYSY-SNVBAGLBSA-N 0 1 279.348 0.312 50 30 CCEAMN C#CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1OC ZINC000002986469 347975640 /nfs/dbraw/zinc/97/56/40/347975640.db2.gz ROXGXKXPDDXREL-YFHOEESVSA-N 0 1 272.260 0.888 50 30 CCEAMN C#CCOC[C@@H](O)CN1CCN(c2ccccc2)CC1 ZINC000020707027 348077438 /nfs/dbraw/zinc/07/74/38/348077438.db2.gz KLYFRLYGFLIENK-INIZCTEOSA-N 0 1 274.364 0.819 50 30 CCEAMN C#CCNC(=O)CN1C[C@@H](C(=O)NCCCC)CC[C@@H]1C ZINC000058196448 348622668 /nfs/dbraw/zinc/62/26/68/348622668.db2.gz QABVMZUQTQJJAK-KBPBESRZSA-N 0 1 293.411 0.753 50 30 CCEAMN CN1CCN(C)[C@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000068808256 348822705 /nfs/dbraw/zinc/82/27/05/348822705.db2.gz MICPPYGUNREADC-CQSZACIVSA-N 0 1 272.352 0.534 50 30 CCEAMN C[C@@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C ZINC000071859496 348911740 /nfs/dbraw/zinc/91/17/40/348911740.db2.gz ZWXDZNVNCNWGOJ-NWDGAFQWSA-N 0 1 260.341 0.845 50 30 CCEAMN CC(=O)Nc1ccc(C(=O)NCC#CCN(C)C)cc1 ZINC000075164278 349025976 /nfs/dbraw/zinc/02/59/76/349025976.db2.gz VNMXSLAXUJFOQE-UHFFFAOYSA-N 0 1 273.336 0.940 50 30 CCEAMN C[C@@H]1CN(C2CC2)C[C@H]1NS(=O)(=O)N(C)CCC#N ZINC000252675953 352523165 /nfs/dbraw/zinc/52/31/65/352523165.db2.gz VOIVFIQIEWZCCW-ZYHUDNBSSA-N 0 1 286.401 0.149 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000071864382 388958709 /nfs/dbraw/zinc/95/87/09/388958709.db2.gz IUPBQWZCIKAKSG-XQQFMLRXSA-N 0 1 269.389 0.064 50 30 CCEAMN CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NCCC#N ZINC000069919001 388952870 /nfs/dbraw/zinc/95/28/70/388952870.db2.gz QAHOKXFIHBUIDF-KGLIPLIRSA-N 0 1 292.383 0.492 50 30 CCEAMN CN1CC[C@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@@H]2C1 ZINC000551938063 286138026 /nfs/dbraw/zinc/13/80/26/286138026.db2.gz AXNQQWKLJLFUDN-ZIAGYGMSSA-N 0 1 286.335 0.498 50 30 CCEAMN C[C@@H]1CN(C)CCN1CC(=O)NC1(C#N)CCCC1 ZINC000089938975 288070329 /nfs/dbraw/zinc/07/03/29/288070329.db2.gz DYCUCERNEGEVKP-GFCCVEGCSA-N 0 1 264.373 0.575 50 30 CCEAMN COc1cc(OC)nc(N=CN2CCN(C)CC2)n1 ZINC000263622105 633007928 /nfs/dbraw/zinc/00/79/28/633007928.db2.gz IFSXVQSEGDPPOK-UHFFFAOYSA-N 0 1 265.317 0.401 50 30 CCEAMN CN(C)CC#CCNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000952878635 841583489 /nfs/dbraw/zinc/58/34/89/841583489.db2.gz GVJRWOASTQLAKT-LBPRGKRZSA-N 0 1 294.399 0.250 50 30 CCEAMN CN(Cc1nnc[nH]1)S(=O)(=O)c1ccc(F)cc1C#N ZINC000253416270 352534487 /nfs/dbraw/zinc/53/44/87/352534487.db2.gz MQLDANSPJVZTLF-UHFFFAOYSA-N 0 1 295.299 0.636 50 30 CCEAMN CN(CCC#N)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000003157687 347979278 /nfs/dbraw/zinc/97/92/78/347979278.db2.gz NWAJOTVSXLJEOO-UHFFFAOYSA-N 0 1 298.302 0.786 50 30 CCEAMN O=C1NC(=S)NC(=O)C1=NNc1ccccc1Cl ZINC000005687406 284867694 /nfs/dbraw/zinc/86/76/94/284867694.db2.gz PTNUIFBDZNZOGJ-UHFFFAOYSA-N 0 1 282.712 0.639 50 30 CCEAMN CCN1CCO[C@@H](CNC[C@H](C#N)CCC#N)C1 ZINC000069740196 388951787 /nfs/dbraw/zinc/95/17/87/388951787.db2.gz IPYPCDGEUSXTTR-STQMWFEESA-N 0 1 250.346 0.740 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1nonc1C ZINC000426712152 389677500 /nfs/dbraw/zinc/67/75/00/389677500.db2.gz NWSBFXNCQKEXKQ-UHFFFAOYSA-N 0 1 266.330 0.907 50 30 CCEAMN CN1CC[C@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@H]2C1 ZINC000551938062 286137979 /nfs/dbraw/zinc/13/79/79/286137979.db2.gz AXNQQWKLJLFUDN-UONOGXRCSA-N 0 1 286.335 0.498 50 30 CCEAMN Cc1ccccc1NN=C1C(=O)NC(=S)NC1=O ZINC000006493828 170206840 /nfs/dbraw/zinc/20/68/40/170206840.db2.gz ZZWFETBTEGGBTM-UHFFFAOYSA-N 0 1 262.294 0.294 50 30 CCEAMN Nc1[nH+]c(/C(=N\[O-])C(=O)NC[C@H]2CCCO2)cs1 ZINC000006719079 170232019 /nfs/dbraw/zinc/23/20/19/170232019.db2.gz XUSQFZAXCUNUGJ-TXQDDBJQSA-N 0 1 270.314 0.199 50 30 CCEAMN Cn1cc(CN[C@H]2COC[C@H]2n2ccnn2)cc1C#N ZINC000284525686 196077220 /nfs/dbraw/zinc/07/72/20/196077220.db2.gz DXAWRWRFGZRUPY-QWHCGFSZSA-N 0 1 272.312 0.218 50 30 CCEAMN Cc1nc(C#N)c(NC[C@H](C)N2CCN(C)CC2)o1 ZINC000072238725 176347128 /nfs/dbraw/zinc/34/71/28/176347128.db2.gz SYWWLTIWKVQAFK-JTQLQIEISA-N 0 1 263.345 0.903 50 30 CCEAMN C[NH+]1CCN(CC2(CNc3ccc(C#N)cn3)CC2)CC1 ZINC000534642229 328328796 /nfs/dbraw/zinc/32/87/96/328328796.db2.gz HYONIVXFGGQKHY-UHFFFAOYSA-N 0 1 285.395 0.815 50 30 CCEAMN CN1CCN(CC2(CNc3ccc(C#N)cn3)CC2)CC1 ZINC000534642229 328328797 /nfs/dbraw/zinc/32/87/97/328328797.db2.gz HYONIVXFGGQKHY-UHFFFAOYSA-N 0 1 285.395 0.815 50 30 CCEAMN N#Cc1ccc([N+](=O)[O-])c(N2CC(O)(c3c[nH]nn3)C2)c1 ZINC000952876077 841578879 /nfs/dbraw/zinc/57/88/79/841578879.db2.gz FRNWIQPKIZJZQK-UHFFFAOYSA-N 0 1 286.251 0.292 50 30 CCEAMN C=CCNC(=O)CN1CCC(CNC(=O)C2CCC2)CC1 ZINC000952961244 841594060 /nfs/dbraw/zinc/59/40/60/841594060.db2.gz LJGYGBCGDOLYPO-UHFFFAOYSA-N 0 1 293.411 0.917 50 30 CCEAMN N#CCOc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000002766356 347971703 /nfs/dbraw/zinc/97/17/03/347971703.db2.gz WCYSABWOVFKVQN-UHFFFAOYSA-N 0 1 271.232 0.338 50 30 CCEAMN COc1cc(C=NNC2=NC(=O)CS2)ccc1O ZINC000015356990 348040259 /nfs/dbraw/zinc/04/02/59/348040259.db2.gz OKKYHQIBLNSKIA-LFYBBSHMSA-N 0 1 265.294 0.954 50 30 CCEAMN COc1nc2ccn(Cc3n[nH]c(C)n3)c(=O)c2cc1C#N ZINC000067919852 348790242 /nfs/dbraw/zinc/79/02/42/348790242.db2.gz XFRBUQWHXRULSY-UHFFFAOYSA-N 0 1 296.290 0.752 50 30 CCEAMN N#CCC[C@@H](C#N)CNC[C@@H]1CN(C2CC2)CCO1 ZINC000069848519 348863117 /nfs/dbraw/zinc/86/31/17/348863117.db2.gz WMIKIGFEUPGWAW-GXTWGEPZSA-N 0 1 262.357 0.883 50 30 CCEAMN N#CCC[C@@H](C#N)CNC[C@H]1CN(C2CC2)CCO1 ZINC000069848520 348863458 /nfs/dbraw/zinc/86/34/58/348863458.db2.gz WMIKIGFEUPGWAW-JSGCOSHPSA-N 0 1 262.357 0.883 50 30 CCEAMN COCCN1CCCN(c2nccnc2C#N)CC1 ZINC000080948130 349234718 /nfs/dbraw/zinc/23/47/18/349234718.db2.gz UMEJRUBLLPIMJH-UHFFFAOYSA-N 0 1 261.329 0.507 50 30 CCEAMN N#Cc1c(N)n(N)c(=O)c(C#N)c1-c1ccc(O)cc1 ZINC000003156223 283077485 /nfs/dbraw/zinc/07/74/85/283077485.db2.gz PCXCHJWHIVQIIG-UHFFFAOYSA-N 0 1 267.248 0.260 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O ZINC000069947769 388952396 /nfs/dbraw/zinc/95/23/96/388952396.db2.gz KGQDBZAWEKILFY-KGLIPLIRSA-N 0 1 279.384 0.764 50 30 CCEAMN CC[C@H](CC#N)NCCOc1ccc(S(N)(=O)=O)cc1 ZINC000408522780 389374029 /nfs/dbraw/zinc/37/40/29/389374029.db2.gz DFLSBJLPPSNVTE-LLVKDONJSA-N 0 1 297.380 0.995 50 30 CCEAMN N#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000005944739 170160400 /nfs/dbraw/zinc/16/04/00/170160400.db2.gz NJOLBRLAZKILHR-UHFFFAOYSA-N 0 1 271.232 0.338 50 30 CCEAMN CN(C)CC#CCNC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000952878630 841583606 /nfs/dbraw/zinc/58/36/06/841583606.db2.gz GVJRWOASTQLAKT-GFCCVEGCSA-N 0 1 294.399 0.250 50 30 CCEAMN O=C(c1ccccc1)C1=C(O)C(=CNCCO)C(=O)CC1 ZINC000100466477 349657733 /nfs/dbraw/zinc/65/77/33/349657733.db2.gz ZHVIHHASVURGMA-CVCOIXHCSA-N 0 1 287.315 0.883 50 30 CCEAMN COc1cc(CN=Nc2nn[nH]n2)ccc1OCC#N ZINC000004646476 347998889 /nfs/dbraw/zinc/99/88/89/347998889.db2.gz FLTNEAAQMKBTBC-NTUHNPAUSA-N 0 1 273.256 0.557 50 30 CCEAMN Cc1ccc(S(=O)(=O)NCC#CCN(C)C)cc1 ZINC000075164362 349025453 /nfs/dbraw/zinc/02/54/53/349025453.db2.gz LIZHARIJJRUVEP-UHFFFAOYSA-N 0 1 266.366 0.838 50 30 CCEAMN C[C@H]1CN(C)CCN1CC(=O)NC1(C#N)CCCC1 ZINC000089938976 349414899 /nfs/dbraw/zinc/41/48/99/349414899.db2.gz DYCUCERNEGEVKP-LBPRGKRZSA-N 0 1 264.373 0.575 50 30 CCEAMN C[C@@H](O)C[N@H+]1CCN(c2ccc(C#N)nc2)[C@@H](C)C1 ZINC000192798068 351798332 /nfs/dbraw/zinc/79/83/32/351798332.db2.gz JUVPDIBJWQAPGL-NWDGAFQWSA-N 0 1 260.341 0.845 50 30 CCEAMN C[C@@H](O)CN1CCN(c2ccc(C#N)nc2)[C@@H](C)C1 ZINC000192798068 351798336 /nfs/dbraw/zinc/79/83/36/351798336.db2.gz JUVPDIBJWQAPGL-NWDGAFQWSA-N 0 1 260.341 0.845 50 30 CCEAMN C#CCN(CC(=O)NC(=O)NC)C1CCCCC1 ZINC000049442259 388920072 /nfs/dbraw/zinc/92/00/72/388920072.db2.gz AKMOKYPNJQCCJW-UHFFFAOYSA-N 0 1 251.330 0.710 50 30 CCEAMN CC(C)(C)[C@H](O)CN1CCN(CC(=O)NCCC#N)CC1 ZINC000069630295 388950871 /nfs/dbraw/zinc/95/08/71/388950871.db2.gz IBRDXBFJZVMKOO-CYBMUJFWSA-N 0 1 296.415 0.041 50 30 CCEAMN C[C@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@@H]1C ZINC000229373545 389155507 /nfs/dbraw/zinc/15/55/07/389155507.db2.gz JIYSKVZCFMEGKT-STQMWFEESA-N 0 1 296.415 0.134 50 30 CCEAMN COc1cc([N+](=O)[O-])cc(C=NNC(N)=S)c1O ZINC000252477591 389264639 /nfs/dbraw/zinc/26/46/39/389264639.db2.gz QZRBVIYABAAKHQ-UHFFFAOYSA-N 0 1 270.270 0.476 50 30 CCEAMN CC(=O)n1[nH]c(=N)c(N=Nc2ccccc2F)c1N ZINC000005830704 170145064 /nfs/dbraw/zinc/14/50/64/170145064.db2.gz XTJOCOQTMFRCET-QNZUYYNSSA-N 0 1 262.248 0.915 50 30 CCEAMN C#CCNC(=O)CN1CCCC[C@H]1CC(=O)OC ZINC000048400691 411658318 /nfs/dbraw/zinc/65/83/18/411658318.db2.gz IQAKACIKAWFUJX-NSHDSACASA-N 0 1 252.314 0.153 50 30 CCEAMN C=CCN(CC=C)C(=O)CN1CCC(C(N)=O)CC1 ZINC000040460793 174269849 /nfs/dbraw/zinc/26/98/49/174269849.db2.gz PXCBQQKAPSUDCE-UHFFFAOYSA-N 0 1 265.357 0.384 50 30 CCEAMN C#C[C@H]1CCCN(C(=O)CN(C)c2ncnc3[nH]cnc32)C1 ZINC000521396735 566976569 /nfs/dbraw/zinc/97/65/69/566976569.db2.gz AJMOEWLCHOVSGY-NSHDSACASA-N 0 1 298.350 0.661 50 30 CCEAMN OC[C@@H](C#CCN1CCOCC1)NCc1ccccc1 ZINC000000185601 632277749 /nfs/dbraw/zinc/27/77/49/632277749.db2.gz ZUNGQGTZOUSUJT-MRXNPFEDSA-N 0 1 274.364 0.473 50 30 CCEAMN C=CCNC(=O)CCN1CCC[C@H]1c1n[nH]c(C)n1 ZINC000244678625 649637391 /nfs/dbraw/zinc/63/73/91/649637391.db2.gz IHBACIZMGUAOQA-NSHDSACASA-N 0 1 263.345 0.942 50 30 CCEAMN N#CCN1CCN(C(=O)[C@H]2CCCc3[nH]ncc32)CC1 ZINC000095411760 349609340 /nfs/dbraw/zinc/60/93/40/349609340.db2.gz MIYQPPXLVFABRC-NSHDSACASA-N 0 1 273.340 0.497 50 30 CCEAMN C#CCN1CCC(C(=O)N=C2NCCS2)CC1 ZINC000050028230 348463434 /nfs/dbraw/zinc/46/34/34/348463434.db2.gz XSEOGHTXLZMKOD-UHFFFAOYSA-N 0 1 251.355 0.551 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@H](CNC(=O)C(C)C)C1 ZINC000069417376 348844298 /nfs/dbraw/zinc/84/42/98/348844298.db2.gz YAOTULHHBVQEBU-CYBMUJFWSA-N 0 1 281.400 0.773 50 30 CCEAMN C[C@H]1CN(C2CC2)C[C@H]1NS(=O)(=O)N(C)CCC#N ZINC000252675952 352522694 /nfs/dbraw/zinc/52/26/94/352522694.db2.gz VOIVFIQIEWZCCW-CMPLNLGQSA-N 0 1 286.401 0.149 50 30 CCEAMN CC[C@H](CO)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000266192772 352689041 /nfs/dbraw/zinc/68/90/41/352689041.db2.gz GQRDSACJIOSBPS-CYBMUJFWSA-N 0 1 260.341 0.846 50 30 CCEAMN C#CC(C)(C)OC[C@@H](O)CN1CCN(CC)CC1 ZINC000023114611 388801254 /nfs/dbraw/zinc/80/12/54/388801254.db2.gz KLBROJINNRGHGG-ZDUSSCGKSA-N 0 1 254.374 0.413 50 30 CCEAMN C#CCN1CCC(C(=O)N2CCOC(C)(C)C2)CC1 ZINC000098093431 389070213 /nfs/dbraw/zinc/07/02/13/389070213.db2.gz LWXRIJRQGQMJTB-UHFFFAOYSA-N 0 1 264.369 0.969 50 30 CCEAMN N#Cc1c[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCCCC2)c1 ZINC000426678219 389676791 /nfs/dbraw/zinc/67/67/91/389676791.db2.gz WRXPPSBKIHPKSS-KBPBESRZSA-N 0 1 288.351 0.869 50 30 CCEAMN N#Cc1ccc(CN2CCCN(CC(N)=O)CC2)cc1 ZINC000039935333 174175881 /nfs/dbraw/zinc/17/58/81/174175881.db2.gz ZFCKSZFEBFYNPQ-UHFFFAOYSA-N 0 1 272.352 0.551 50 30 CCEAMN NC(=O)c1cn[nH]c1[C@@H]1CCCCN1C(=O)C#CC1CC1 ZINC000685941559 545871046 /nfs/dbraw/zinc/87/10/46/545871046.db2.gz FHESNRSAOURXQV-LBPRGKRZSA-N 0 1 286.335 0.976 50 30 CCEAMN C#CCN1CCC(C(=O)Nc2c[nH]ccc2=O)CC1 ZINC000083812575 544489224 /nfs/dbraw/zinc/48/92/24/544489224.db2.gz SZPQGVZZHXZEBQ-UHFFFAOYSA-N 0 1 259.309 0.659 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCC(C(=O)NCC)CC1 ZINC000069484524 518923173 /nfs/dbraw/zinc/92/31/73/518923173.db2.gz DZTGQTKWJNBVCV-NSHDSACASA-N 0 1 267.373 0.525 50 30 CCEAMN Cc1nc([C@H](C)NC(=O)c2ccc(C#N)nc2)n[nH]1 ZINC000221401967 351979025 /nfs/dbraw/zinc/97/90/25/351979025.db2.gz VWGNUUGWALFZHF-ZETCQYMHSA-N 0 1 256.269 0.871 50 30 CCEAMN N#Cc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)cn1 ZINC000299789267 354052652 /nfs/dbraw/zinc/05/26/52/354052652.db2.gz YOOWZMZHWCGDJV-KBPBESRZSA-N 0 1 286.335 0.546 50 30 CCEAMN Nc1n[nH]c(=S)n1N=C1c2ccccc2NC1=O ZINC000001957838 295365923 /nfs/dbraw/zinc/36/59/23/295365923.db2.gz PRKCMWUATRLCBA-UHFFFAOYSA-N 0 1 260.282 0.727 50 30 CCEAMN CNC(=S)N/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000012416469 388783644 /nfs/dbraw/zinc/78/36/44/388783644.db2.gz HFFOKXLIFPSLBW-XGICHPGQSA-N 0 1 284.297 0.737 50 30 CCEAMN C=CCNC(=O)[C@@H](C)N1CCN(C[C@@H](O)C(C)(C)C)CC1 ZINC000069627896 388950756 /nfs/dbraw/zinc/95/07/56/388950756.db2.gz VGIRSGIRECKBAV-ZIAGYGMSSA-N 0 1 297.443 0.702 50 30 CCEAMN N#Cc1c[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)c1 ZINC000426545526 389672571 /nfs/dbraw/zinc/67/25/71/389672571.db2.gz ZYNGGTSHTOIYBH-STQMWFEESA-N 0 1 274.324 0.479 50 30 CCEAMN CN(C)S(=O)(=O)NCC#CCN(C)Cc1ccccc1 ZINC000085470661 179076473 /nfs/dbraw/zinc/07/64/73/179076473.db2.gz CRGWWGHSWKTDAP-UHFFFAOYSA-N 0 1 295.408 0.518 50 30 CCEAMN CN(C)CC(=O)N1CCN(Cc2ccccc2C#N)CC1 ZINC000051761851 348493701 /nfs/dbraw/zinc/49/37/01/348493701.db2.gz MZWBZSRNBBDNIG-UHFFFAOYSA-N 0 1 286.379 0.764 50 30 CCEAMN CN1CCN(C)[C@@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000218289882 351957221 /nfs/dbraw/zinc/95/72/21/351957221.db2.gz MICPPYGUNREADC-AWEZNQCLSA-N 0 1 272.352 0.534 50 30 CCEAMN COC(=O)[C@H]1C(=O)C(=CN(C)C)C(=O)CC1(C)C ZINC000000287202 388752595 /nfs/dbraw/zinc/75/25/95/388752595.db2.gz UWIXMVKVNGGLMI-GQYWMQPJSA-N 0 1 253.298 0.789 50 30 biogenic CCEAMN C=CCN(Cc1ccccn1)C(=O)[C@@H]1CNCCO1 ZINC000071614285 388957904 /nfs/dbraw/zinc/95/79/04/388957904.db2.gz MRNXCXBQBYIXKV-ZDUSSCGKSA-N 0 1 261.325 0.585 50 30 CCEAMN C=CCNC(=O)CN1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065474053 388943293 /nfs/dbraw/zinc/94/32/93/388943293.db2.gz HHPVZBWEDYCXDD-CYBMUJFWSA-N 0 1 299.378 0.989 50 30 CCEAMN C=CCNC(=O)[C@@H](C)N1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000069627893 388950319 /nfs/dbraw/zinc/95/03/19/388950319.db2.gz VGIRSGIRECKBAV-KGLIPLIRSA-N 0 1 297.443 0.702 50 30 CCEAMN N#Cc1c[nH]c(C(=O)NCc2n[nH]c(-c3ccncc3)n2)c1 ZINC000426521234 389670612 /nfs/dbraw/zinc/67/06/12/389670612.db2.gz MKMSHYPACCALFP-UHFFFAOYSA-N 0 1 293.290 0.996 50 30 CCEAMN COC(=O)C1=C(O)C=C(N2CCOCC2)CC1(C)C ZINC000000287233 347944268 /nfs/dbraw/zinc/94/42/68/347944268.db2.gz DYHIUQXBZCECCJ-GFCCVEGCSA-N 0 1 267.325 0.991 50 30 CCEAMN CO/N=C/C([N+](=O)[O-])S(=O)(=O)c1ccccc1 ZINC000004090515 347989216 /nfs/dbraw/zinc/98/92/16/347989216.db2.gz RJLRCVURCBLCCY-YIXGCBLDSA-N 0 1 258.255 0.695 50 30 CCEAMN NC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(N)=O ZINC000004477538 347995233 /nfs/dbraw/zinc/99/52/33/347995233.db2.gz WCQOGDQSWLOALI-UHFFFAOYSA-N 0 1 275.095 0.732 50 30 CCEAMN CC[C@](C)(C#CCN1CCN(C)CC1)OC(C)=O ZINC000023471704 348085960 /nfs/dbraw/zinc/08/59/60/348085960.db2.gz ZOYCQMNNOQVXIS-CQSZACIVSA-N 0 1 252.358 0.969 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@@H](CNC(=O)C(C)C)C1 ZINC000069417375 348844398 /nfs/dbraw/zinc/84/43/98/348844398.db2.gz YAOTULHHBVQEBU-ZDUSSCGKSA-N 0 1 281.400 0.773 50 30 CCEAMN COc1ccc(C)cc1S(=O)(=O)NCC#CCN(C)C ZINC000075164367 349025945 /nfs/dbraw/zinc/02/59/45/349025945.db2.gz FQQYRHLZFFXJLD-UHFFFAOYSA-N 0 1 296.392 0.847 50 30 CCEAMN COC(=O)[C@@H]1C(=O)C(=CN(C)C)C(=O)CC1(C)C ZINC000000287201 291301543 /nfs/dbraw/zinc/30/15/43/291301543.db2.gz UWIXMVKVNGGLMI-DMEOUFDRSA-N 0 1 253.298 0.789 50 30 biogenic CCEAMN Cc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 ZINC000005687221 388764111 /nfs/dbraw/zinc/76/41/11/388764111.db2.gz KQEDEZJAHRSQAZ-UHFFFAOYSA-N 0 1 262.294 0.294 50 30 CCEAMN CC(C)(C)OC(=O)[N-]S(=O)(=O)[N+]12CCN(CC1)CC2 ZINC000203353959 389129746 /nfs/dbraw/zinc/12/97/46/389129746.db2.gz KCAURZCKAUWSJP-UHFFFAOYSA-O 0 1 292.381 0.106 50 30 CCEAMN C=CCn1c(CNC)nnc1SCC(=O)NC ZINC000426370869 389663855 /nfs/dbraw/zinc/66/38/55/389663855.db2.gz XWNWWQBIRUTNHM-UHFFFAOYSA-N 0 1 255.347 0.022 50 30 CCEAMN C#CCN1CCC(C(=O)N=c2sccn2C)CC1 ZINC000254378808 334469795 /nfs/dbraw/zinc/46/97/95/334469795.db2.gz ZVYBWVGXFWSPFB-UHFFFAOYSA-N 0 1 263.366 0.859 50 30 CCEAMN CCc1nc(CN2CCn3nc(C#N)cc3C2)n[nH]1 ZINC000670461357 545236766 /nfs/dbraw/zinc/23/67/66/545236766.db2.gz WEIHKHSNUQERPM-UHFFFAOYSA-N 0 1 257.301 0.451 50 30 CCEAMN O=C(c1ccccc1)C1=C(O)C(=CNCCO)C(=O)CC1 ZINC000100466483 349657669 /nfs/dbraw/zinc/65/76/69/349657669.db2.gz ZHVIHHASVURGMA-GMCKNXKJSA-N 0 1 287.315 0.883 50 30 CCEAMN Cc1nnsc1C(=O)Nc1n[nH]c(C#N)c1C#N ZINC000027788966 348101928 /nfs/dbraw/zinc/10/19/28/348101928.db2.gz GYIUZGJURXTFIK-UHFFFAOYSA-N 0 1 259.254 0.565 50 30 CCEAMN CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1ccc(C#N)nc1 ZINC000244673570 352311111 /nfs/dbraw/zinc/31/11/11/352311111.db2.gz HRVOKVZJPYKKRN-STQMWFEESA-N 0 1 274.324 0.402 50 30 CCEAMN O=c1cccc2n1C[C@@H]1C[C@H]2CN(CC#CCO)C1 ZINC000061992813 388938239 /nfs/dbraw/zinc/93/82/39/388938239.db2.gz YMPARQHFOKPMLE-OLZOCXBDSA-N 0 1 258.321 0.263 50 30 biogenic CCEAMN Cc1nc(C#N)c(NC[C@@H](C)N2CCN(C)CC2)o1 ZINC000072238724 176347318 /nfs/dbraw/zinc/34/73/18/176347318.db2.gz SYWWLTIWKVQAFK-SNVBAGLBSA-N 0 1 263.345 0.903 50 30 CCEAMN C=CCCO[C@H](C)C(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000076044857 518707243 /nfs/dbraw/zinc/70/72/43/518707243.db2.gz AECVYPRJZKOHSI-ZYHUDNBSSA-N 0 1 294.355 0.994 50 30 CCEAMN CN(CCCCN1CCOCC1)c1ncc(C#N)c(N)n1 ZINC000670438939 545235053 /nfs/dbraw/zinc/23/50/53/545235053.db2.gz RFRNJSLRDYRHQK-UHFFFAOYSA-N 0 1 290.371 0.309 50 30 CCEAMN N/N=C1/NC(=O)C(Cc2cccc([N+](=O)[O-])c2)S1 ZINC000006882782 631495599 /nfs/dbraw/zinc/49/55/99/631495599.db2.gz ZYWGZVUCVQGYFR-MRVPVSSYSA-N 0 1 266.282 0.599 50 30 CCEAMN C[C@H](C(=O)N1CCn2nc(C#N)cc2C1)N1CCCCC1 ZINC000426470889 812826472 /nfs/dbraw/zinc/82/64/72/812826472.db2.gz PFTBGHFFEDYESI-GFCCVEGCSA-N 0 1 287.367 0.971 50 30 CCEAMN Cn1cc([C@H](CO)NCCOc2ccc(C#N)cc2)cn1 ZINC000095941436 185036165 /nfs/dbraw/zinc/03/61/65/185036165.db2.gz FZRUUHOERCIEOV-HNNXBMFYSA-N 0 1 286.335 0.994 50 30 CCEAMN C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CCN(C)C ZINC000085470525 179075233 /nfs/dbraw/zinc/07/52/33/179075233.db2.gz NUCJYEHPEYLXMK-DOMZBBRYSA-N 0 1 288.347 0.896 50 30 CCEAMN CN1CC(=NS(=O)(=O)c2ccccc2)N(C)C1=O ZINC000013113908 348024562 /nfs/dbraw/zinc/02/45/62/348024562.db2.gz KNLQZBULKGJPJK-ZRDIBKRKSA-N 0 1 267.310 0.771 50 30 CCEAMN C#CCOc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000005827656 170144632 /nfs/dbraw/zinc/14/46/32/170144632.db2.gz HNAMFIFHMFFTLJ-UHFFFAOYSA-N 0 1 270.244 0.448 50 30 CCEAMN C=CCNC(=O)C(=O)Nc1n[nH]c2nc(C)cc(C)c12 ZINC000008992844 170361113 /nfs/dbraw/zinc/36/11/13/170361113.db2.gz YYHGWMPBGVIXAJ-UHFFFAOYSA-N 0 1 273.296 0.815 50 30 CCEAMN C=CCNC(=O)[C@@H](C)N1CCC(C(=O)NCC)CC1 ZINC000069484525 518912992 /nfs/dbraw/zinc/91/29/92/518912992.db2.gz DZTGQTKWJNBVCV-LLVKDONJSA-N 0 1 267.373 0.525 50 30 CCEAMN OC[C@H](C#CCN1CCOCC1)NCc1ccccc1 ZINC000000185606 632278420 /nfs/dbraw/zinc/27/84/20/632278420.db2.gz ZUNGQGTZOUSUJT-INIZCTEOSA-N 0 1 274.364 0.473 50 30 CCEAMN CO/N=C/C([N+](=O)[O-])S(=O)(=O)c1ccccc1 ZINC000004090512 347989484 /nfs/dbraw/zinc/98/94/84/347989484.db2.gz RJLRCVURCBLCCY-HZAKCSEPSA-N 0 1 258.255 0.695 50 30 CCEAMN CCC#CCN1CC=C(CNC(=O)COC)CC1 ZINC000065452906 348717222 /nfs/dbraw/zinc/71/72/22/348717222.db2.gz GQYFFQQDKQITFQ-UHFFFAOYSA-N 0 1 250.342 0.795 50 30 CCEAMN C#CCNCC(=O)NC[C@H](O)c1ccc(F)cc1 ZINC000585136583 359251702 /nfs/dbraw/zinc/25/17/02/359251702.db2.gz LTGMWFILORQETR-LBPRGKRZSA-N 0 1 250.273 0.198 50 30 CCEAMN N#Cc1ccc(NCCNCC(=O)N2N=CC[C@@H]2C#N)nc1 ZINC000013829391 388787172 /nfs/dbraw/zinc/78/71/72/388787172.db2.gz XNYVGGJJENHRBZ-GFCCVEGCSA-N 0 1 297.322 0.065 50 30 in-vivo CCEAMN CC[C@@H](CC#N)NCCOc1ccc(S(N)(=O)=O)cc1 ZINC000408522781 389374205 /nfs/dbraw/zinc/37/42/05/389374205.db2.gz DFLSBJLPPSNVTE-NSHDSACASA-N 0 1 297.380 0.995 50 30 CCEAMN CC(C)[C@](C)(C#N)NC(=O)CSc1nc(N)cc(N)n1 ZINC000006800810 170244909 /nfs/dbraw/zinc/24/49/09/170244909.db2.gz LFFRSRVVMGBWND-LBPRGKRZSA-N 0 1 294.384 0.788 50 30 CCEAMN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc(N)cc(N)n1 ZINC000006800809 170244994 /nfs/dbraw/zinc/24/49/94/170244994.db2.gz LFFRSRVVMGBWND-GFCCVEGCSA-N 0 1 294.384 0.788 50 30 CCEAMN N#Cc1nccnc1N1C[C@H](O)[C@@H](N2CCCCC2)C1 ZINC000670471669 545237296 /nfs/dbraw/zinc/23/72/96/545237296.db2.gz FERKYIDYLKVJNE-STQMWFEESA-N 0 1 273.340 0.384 50 30 CCEAMN C[C@H](CO)N1CCN(c2nc3ccccn3c2C#N)CC1 ZINC000096007365 185062863 /nfs/dbraw/zinc/06/28/63/185062863.db2.gz VZIFTYMMRIIAQO-GFCCVEGCSA-N 0 1 285.351 0.709 50 30 CCEAMN C=CCc1c(C)nc(N)nc1N1CC[C@](O)(CO)C1 ZINC000095363232 349603032 /nfs/dbraw/zinc/60/30/32/349603032.db2.gz GHCHEEXLOHNWBU-CYBMUJFWSA-N 0 1 264.329 0.029 50 30 CCEAMN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2[nH]c1=O ZINC000003327440 347980967 /nfs/dbraw/zinc/98/09/67/347980967.db2.gz OMNOGJSUFJIGRH-SECBINFHSA-N 0 1 268.276 0.832 50 30 CCEAMN C[C@@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@@H]1C ZINC000072279647 348918886 /nfs/dbraw/zinc/91/88/86/348918886.db2.gz JIYSKVZCFMEGKT-QWHCGFSZSA-N 0 1 296.415 0.134 50 30 CCEAMN O=C1NC(=Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)NC1=O ZINC000016980701 388790781 /nfs/dbraw/zinc/79/07/81/388790781.db2.gz NKXWQSOCOUMVDH-UHFFFAOYSA-N 0 1 274.196 0.545 50 30 CCEAMN C=CCNC(=O)CN1CCN(CCOC)[C@H](CC)C1 ZINC000069817682 388951808 /nfs/dbraw/zinc/95/18/08/388951808.db2.gz VTKKRDYLRKJBEC-CYBMUJFWSA-N 0 1 269.389 0.331 50 30 CCEAMN O=[N+]([O-])c1cccc(C=NNc2ccc3nnnn3n2)c1 ZINC000004965061 170046364 /nfs/dbraw/zinc/04/63/64/170046364.db2.gz CPCMRJZCITTWNR-KPKJPENVSA-N 0 1 284.239 0.874 50 30 CCEAMN CCN1C[C@H](NC(=O)c2cc(C#N)c[nH]2)[C@@H](OC)C1 ZINC000534589544 328317555 /nfs/dbraw/zinc/31/75/55/328317555.db2.gz FWOLWZDLYFLKQS-RYUDHWBXSA-N 0 1 262.313 0.335 50 30 CCEAMN C=CCN(CC=C)C(=O)CN(C)c1ncnc2[nH]cnc21 ZINC000056061794 518763576 /nfs/dbraw/zinc/76/35/76/518763576.db2.gz JEYGXSUHSZWBOZ-UHFFFAOYSA-N 0 1 286.339 0.990 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1nnc(C)[nH]1 ZINC000426544740 812844196 /nfs/dbraw/zinc/84/41/96/812844196.db2.gz IRCJOQRRKPGPEX-UHFFFAOYSA-N 0 1 265.346 0.642 50 30 CCEAMN COC(=O)C(C#N)=NNc1ccccc1C(=O)OC ZINC000033325967 348145428 /nfs/dbraw/zinc/14/54/28/348145428.db2.gz ZJGOMOUBEKNYGH-XNTDXEJSSA-N 0 1 261.237 0.938 50 30 CCEAMN N#Cc1ccnc(N2CCN(C(=O)c3ccn[nH]3)CC2)c1 ZINC000044967086 348331383 /nfs/dbraw/zinc/33/13/83/348331383.db2.gz BDNWOJAJIPPSGU-UHFFFAOYSA-N 0 1 282.307 0.639 50 30 CCEAMN CN(C)CC#CCNC(=O)c1ccc2nsnc2c1 ZINC000075164336 349025727 /nfs/dbraw/zinc/02/57/27/349025727.db2.gz YPAILPOJYHFNPP-UHFFFAOYSA-N 0 1 274.349 0.986 50 30 CCEAMN C#CCN1CCC[C@@H]1COC(=O)c1cnn(C)c1C ZINC000089544651 349392484 /nfs/dbraw/zinc/39/24/84/349392484.db2.gz YBLIPSARDPFTQJ-GFCCVEGCSA-N 0 1 261.325 0.983 50 30 CCEAMN N#C[C@H]1C(=O)NC(N)=C(C(N)=S)[C@@H]1c1ccccc1F ZINC000137092624 350432438 /nfs/dbraw/zinc/43/24/38/350432438.db2.gz FJDQPUGQZONGSI-VXNVDRBHSA-N 0 1 290.323 0.635 50 30 CCEAMN N#Cc1cccc(CN2CCOCCNC(=O)CC2)c1 ZINC000257195747 352551348 /nfs/dbraw/zinc/55/13/48/352551348.db2.gz WVAPPZDBRBCPFT-UHFFFAOYSA-N 0 1 273.336 0.897 50 30 CCEAMN C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(C)CC1 ZINC000022918167 388798670 /nfs/dbraw/zinc/79/86/70/388798670.db2.gz IGHLIKCXKCHAPL-KGLIPLIRSA-N 0 1 254.374 0.413 50 30 CCEAMN Cn1c(Nc2ccc3c[nH]nc3c2)c(C#N)c(=O)n(C)c1=O ZINC000012581336 388785340 /nfs/dbraw/zinc/78/53/40/388785340.db2.gz CDTVGWYIERPJOJ-UHFFFAOYSA-N 0 1 296.290 0.576 50 30 CCEAMN C=CCNS(=O)(=O)c1nnc(NC(=O)CC)s1 ZINC000072446771 388964842 /nfs/dbraw/zinc/96/48/42/388964842.db2.gz SKGFIILNMFDIHG-UHFFFAOYSA-N 0 1 276.343 0.351 50 30 CCEAMN CCOC1(OC)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C1[N+](=O)[O-] ZINC000100921106 286009079 /nfs/dbraw/zinc/00/90/79/286009079.db2.gz WNKBROQASYDOOT-UHFFFAOYSA-N 0 1 289.200 0.041 50 30 CCEAMN CCN(C[C@@H](C)C#N)C(=O)CN1CC[C@@H](CO)C1 ZINC000222101730 544819769 /nfs/dbraw/zinc/81/97/69/544819769.db2.gz CFMJBJRSVXKMLH-NWDGAFQWSA-N 0 1 253.346 0.309 50 30 CCEAMN N#CC1C(=O)NC(=S)[C@@H](C(N)=O)C12CCCCC2 ZINC000000032869 303158201 /nfs/dbraw/zinc/15/82/01/303158201.db2.gz GUJCEJIFEZCLDD-HTQZYQBOSA-N 0 1 265.338 0.635 50 30 CCEAMN CN(C)C(=O)CNCc1ccc(C#CCO)s1 ZINC000952991289 615971034 /nfs/dbraw/zinc/97/10/34/615971034.db2.gz WOAIGSDEYWRFNI-UHFFFAOYSA-N 0 1 252.339 0.270 50 30 CCEAMN C=CCN1C(=S)N=NC1CSc1nc(N)cc(N)n1 ZINC000001893354 347963912 /nfs/dbraw/zinc/96/39/12/347963912.db2.gz IXQLIRAURKOHRV-UHFFFAOYSA-N 0 1 295.397 1.000 50 30 CCEAMN NC(=O)C(N=Nc1ccccc1C(F)(F)F)C(N)=O ZINC000004477543 347995264 /nfs/dbraw/zinc/99/52/64/347995264.db2.gz OFPATVVRYVVYSM-UHFFFAOYSA-N 0 1 274.202 0.444 50 30 CCEAMN N=C(N)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000252447008 352514706 /nfs/dbraw/zinc/51/47/06/352514706.db2.gz DXWOKPRJSAKPLA-UHFFFAOYSA-N 0 1 251.202 0.140 50 30 CCEAMN Cc1c(Cl)cnc(NC[C@H]2CN(C)CCN2C)c1C#N ZINC000329281187 202265820 /nfs/dbraw/zinc/26/58/20/202265820.db2.gz AABSCJQGOFXKRH-NSHDSACASA-N 0 1 293.802 0.995 50 30 CCEAMN O=C(NCCC[NH+]1CCOCC1)/C(=N\[O-])c1ccccn1 ZINC000019798073 388792871 /nfs/dbraw/zinc/79/28/71/388792871.db2.gz HIROUJITJZWZBC-LGMDPLHJSA-N 0 1 292.339 0.098 50 30 CCEAMN C=CCn1c(CN)nnc1SCCC(=O)OC ZINC000426594823 389674195 /nfs/dbraw/zinc/67/41/95/389674195.db2.gz KJLRTYJCROJFFA-UHFFFAOYSA-N 0 1 256.331 0.578 50 30 CCEAMN C#CCNC(=O)CN1CCN(CCc2cccs2)CC1 ZINC000049000749 411667537 /nfs/dbraw/zinc/66/75/37/411667537.db2.gz UTHRPIWKFJYQAJ-UHFFFAOYSA-N 0 1 291.420 0.658 50 30 CCEAMN C=CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000010010771 527390232 /nfs/dbraw/zinc/39/02/32/527390232.db2.gz IPLDNJYKWUCMAG-UHFFFAOYSA-N 0 1 264.201 0.613 50 30 CCEAMN C[C@@]1(C#N)CCCN(C(=O)[C@H]2CCCN(CC(N)=O)C2)C1 ZINC000952979024 649614283 /nfs/dbraw/zinc/61/42/83/649614283.db2.gz MOIKCRJMJSJCDG-WFASDCNBSA-N 0 1 292.383 0.336 50 30 CCEAMN N#Cc1nccnc1NCCN1CCC[C@H](CO)C1 ZINC001506396148 894842481 /nfs/dbraw/zinc/84/24/81/894842481.db2.gz OIMOIFSWTZNCNU-NSHDSACASA-N 0 1 261.329 0.464 50 30 CCEAMN C=CCc1c(C)nc(N)nc1NCc1c[nH]c(=O)[nH]c1=O ZINC000095384965 349606026 /nfs/dbraw/zinc/60/60/26/349606026.db2.gz JBMIIAXZDABLSG-UHFFFAOYSA-N 0 1 288.311 0.084 50 30 CCEAMN CC(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H]1CO ZINC000253408193 352534223 /nfs/dbraw/zinc/53/42/23/352534223.db2.gz KMNMVERYOCZKBC-LSDHHAIUSA-N 0 1 273.336 0.487 50 30 CCEAMN C#CCOC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000020725023 348077832 /nfs/dbraw/zinc/07/78/32/348077832.db2.gz FUUDTFNFXJOICQ-INIZCTEOSA-N 0 1 292.354 0.958 50 30 CCEAMN C[C@H](O)CN1CCN(c2ccc(C#N)nc2)[C@@H](C)C1 ZINC000225458252 352005589 /nfs/dbraw/zinc/00/55/89/352005589.db2.gz JUVPDIBJWQAPGL-RYUDHWBXSA-N 0 1 260.341 0.845 50 30 CCEAMN CN1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@H]2C1 ZINC000551938060 286138253 /nfs/dbraw/zinc/13/82/53/286138253.db2.gz AXNQQWKLJLFUDN-KBPBESRZSA-N 0 1 286.335 0.498 50 30 CCEAMN C=CCn1c(CN)nnc1S[C@@H](CC)C(=O)N(C)C ZINC000534669741 328346923 /nfs/dbraw/zinc/34/69/23/328346923.db2.gz RVHXDBZTQRBRMJ-VIFPVBQESA-N 0 1 283.401 0.882 50 30 CCEAMN N=C(NOC(=O)C1CC1)c1ccc(OCC(N)=O)cc1 ZINC000006926202 526890771 /nfs/dbraw/zinc/89/07/71/526890771.db2.gz WWOZAQNJOFBCIG-UHFFFAOYSA-N 0 1 277.280 0.124 50 30 CCEAMN CCc1nc(CN2CCCn3nc(C#N)cc3C2)n[nH]1 ZINC000670464643 545236988 /nfs/dbraw/zinc/23/69/88/545236988.db2.gz RJUVRPWPQBLWQV-UHFFFAOYSA-N 0 1 271.328 0.841 50 30 CCEAMN C#CCCC1(CCC(=O)N2CCCN(CCO)CC2)N=N1 ZINC000952882520 841586897 /nfs/dbraw/zinc/58/68/97/841586897.db2.gz RZUJSJMDMFEORI-UHFFFAOYSA-N 0 1 292.383 0.869 50 30 CCEAMN CC(=NN(C)c1ccccc1)C1C(=O)NC(=O)NC1=O ZINC000036542277 348167802 /nfs/dbraw/zinc/16/78/02/348167802.db2.gz KDAXKIMXSLJDPJ-LZYBPNLTSA-N 0 1 274.280 0.629 50 30 CCEAMN CN1C[C@H](NC(=O)c2cc(F)cc(C#N)c2)C[C@H]1CO ZINC000065396093 348713515 /nfs/dbraw/zinc/71/35/15/348713515.db2.gz YRVUTHSXQIJHSD-OLZOCXBDSA-N 0 1 277.299 0.492 50 30 CCEAMN C=C(C)CN(CC)C(=O)CN1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000247095175 352398538 /nfs/dbraw/zinc/39/85/38/352398538.db2.gz HWOMCPMAHHYMCZ-GJZGRUSLSA-N 0 1 297.443 0.798 50 30 CCEAMN C(#CCN1CCOCC1)CCCN1CCOCC1 ZINC000025625865 388816511 /nfs/dbraw/zinc/81/65/11/388816511.db2.gz FIALESPCDPVGAZ-UHFFFAOYSA-N 0 1 252.358 0.434 50 30 CCEAMN C=CCCO[C@@H](C)C(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000076044859 388985448 /nfs/dbraw/zinc/98/54/48/388985448.db2.gz AECVYPRJZKOHSI-JQWIXIFHSA-N 0 1 294.355 0.994 50 30 CCEAMN C[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C ZINC000229336496 389155555 /nfs/dbraw/zinc/15/55/55/389155555.db2.gz ZWXDZNVNCNWGOJ-RYUDHWBXSA-N 0 1 260.341 0.845 50 30 CCEAMN Cc1cc(O)n(CCN2CCOCC2)c(=O)c1C#N ZINC000009531625 170380851 /nfs/dbraw/zinc/38/08/51/170380851.db2.gz ZGCFHLNCQVBTGI-UHFFFAOYSA-N 0 1 263.297 0.066 50 30 CCEAMN CN1CCN(C)[C@H](CNC(=O)C2(C#N)CCCCC2)C1 ZINC000068808209 260147237 /nfs/dbraw/zinc/14/72/37/260147237.db2.gz IUWYMYRAJIBXMG-CYBMUJFWSA-N 0 1 278.400 0.822 50 30 CCEAMN CCN(C[C@@H](C)C#N)C(=O)CN1CC[C@H](CO)C1 ZINC000095414114 349609282 /nfs/dbraw/zinc/60/92/82/349609282.db2.gz CFMJBJRSVXKMLH-RYUDHWBXSA-N 0 1 253.346 0.309 50 30 CCEAMN Nc1nonc1C(=O)NCCNCC#Cc1ccccc1 ZINC000004488494 347995021 /nfs/dbraw/zinc/99/50/21/347995021.db2.gz LLRGSAGJDRXSTL-UHFFFAOYSA-N 0 1 285.307 0.023 50 30 CCEAMN N#CC1C(=O)NC(=S)[C@@H](C(N)=O)C12CCCCC2 ZINC000000032867 303166571 /nfs/dbraw/zinc/16/65/71/303166571.db2.gz GUJCEJIFEZCLDD-JGVFFNPUSA-N 0 1 265.338 0.635 50 30 CCEAMN C=CCn1c(=O)[nH]c([O-])c([C@H]2[NH2+]CCc3ccccc32)c1=O ZINC000020149648 388794922 /nfs/dbraw/zinc/79/49/22/388794922.db2.gz NBVNTPHXUJXIDP-ZDUSSCGKSA-N 0 1 299.330 0.663 50 30 CCEAMN C=CCN1CCC[C@@H]1C(=O)N1CCn2cncc2C1 ZINC000072148728 388960031 /nfs/dbraw/zinc/96/00/31/388960031.db2.gz SVDHAKYZTYJIQQ-CYBMUJFWSA-N 0 1 260.341 0.876 50 30 CCEAMN C=CCn1c(CN)nnc1SCCn1cnnc1C ZINC000534648620 328343706 /nfs/dbraw/zinc/34/37/06/328343706.db2.gz JJAISCJLRPQSOE-UHFFFAOYSA-N 0 1 279.373 0.615 50 30 CCEAMN CN1CCN(c2cc(C(=O)N[C@@H](C#N)C3CC3)ccn2)CC1 ZINC000095958607 349615861 /nfs/dbraw/zinc/61/58/61/349615861.db2.gz DMPXDXOPDMWYOR-AWEZNQCLSA-N 0 1 299.378 0.865 50 30 CCEAMN CCCN1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](O)C1 ZINC000097394435 349639908 /nfs/dbraw/zinc/63/99/08/349639908.db2.gz ITVGAJLNBKNIRM-LBPRGKRZSA-N 0 1 276.340 0.415 50 30 CCEAMN CCOC(=O)C(=O)N(O)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000004478213 347995651 /nfs/dbraw/zinc/99/56/51/347995651.db2.gz ASLHFNLINGYMJN-SNVBAGLBSA-N 0 1 282.252 0.785 50 30 CCEAMN C=CCN(CC=C)C(=O)CN[C@H](C(N)=O)C(C)C ZINC000065406484 348714495 /nfs/dbraw/zinc/71/44/95/348714495.db2.gz CEBZSODQPHTTJW-LBPRGKRZSA-N 0 1 253.346 0.287 50 30 CCEAMN O=C1NC(=S)NC(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000004965108 388761375 /nfs/dbraw/zinc/76/13/75/388761375.db2.gz CJJMLDNATLOCGG-UHFFFAOYSA-N 0 1 293.264 0.734 50 30 CCEAMN C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@@H]2C1 ZINC000328943632 389146177 /nfs/dbraw/zinc/14/61/77/389146177.db2.gz ULENCCSLBKCXHX-NEPJUHHUSA-N 0 1 299.396 0.025 50 30 CCEAMN CN1CC[C@@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@@H]2C1 ZINC000328943632 389146178 /nfs/dbraw/zinc/14/61/78/389146178.db2.gz ULENCCSLBKCXHX-NEPJUHHUSA-N 0 1 299.396 0.025 50 30 CCEAMN CNC(=O)[C@@H](C#N)C(=O)C1=Cc2cccc(OC)c2OC1 ZINC000100684199 397401476 /nfs/dbraw/zinc/40/14/76/397401476.db2.gz FYILTOZYRUFDHG-NSHDSACASA-N 0 1 286.287 0.926 50 30 CCEAMN NC(=O)c1cn[nH]c1[C@H]1CCCCN1C(=O)C#CC1CC1 ZINC000685941557 545871336 /nfs/dbraw/zinc/87/13/36/545871336.db2.gz FHESNRSAOURXQV-GFCCVEGCSA-N 0 1 286.335 0.976 50 30 CCEAMN C#CCN1CCC(C(=O)N2C[C@@H](C)[C@@H](O)C2)CC1 ZINC000095982782 544551228 /nfs/dbraw/zinc/55/12/28/544551228.db2.gz NYZPORSHXWEXJY-YPMHNXCESA-N 0 1 250.342 0.171 50 30 CCEAMN CC(C)(C)[C@@H](O)CN1CCN(CC(=O)NCCC#N)CC1 ZINC000069630296 278496895 /nfs/dbraw/zinc/49/68/95/278496895.db2.gz IBRDXBFJZVMKOO-ZDUSSCGKSA-N 0 1 296.415 0.041 50 30 CCEAMN N#CC1C(=O)NC(=S)[C@H](C(N)=O)C12CCCCC2 ZINC000000032870 303158312 /nfs/dbraw/zinc/15/83/12/303158312.db2.gz GUJCEJIFEZCLDD-SFYZADRCSA-N 0 1 265.338 0.635 50 30 CCEAMN CN1CCCNC(=O)C12CCN(c1ncccc1C#N)CC2 ZINC000670443496 545235282 /nfs/dbraw/zinc/23/52/82/545235282.db2.gz SIIAXSKBISYEGL-UHFFFAOYSA-N 0 1 299.378 0.744 50 30 CCEAMN C#CCNCC(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 ZINC000888096871 612956363 /nfs/dbraw/zinc/95/63/63/612956363.db2.gz UUPKFCAAOOTQQA-UHFFFAOYSA-N 0 1 290.367 0.158 50 30 CCEAMN C[C@]1(C#N)CCCN(C(=O)[C@@H]2CCCN(CC(N)=O)C2)C1 ZINC000952979015 649614159 /nfs/dbraw/zinc/61/41/59/649614159.db2.gz MOIKCRJMJSJCDG-IUODEOHRSA-N 0 1 292.383 0.336 50 30 CCEAMN Nc1[nH+]c(/C(=N\[O-])C(=O)NCCCn2ccnc2)cs1 ZINC000101448309 349662033 /nfs/dbraw/zinc/66/20/33/349662033.db2.gz PRQQRCPCJUAPIM-CXUHLZMHSA-N 0 1 294.340 0.307 50 30 CCEAMN Nn1cnnc1NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000252627186 352521038 /nfs/dbraw/zinc/52/10/38/352521038.db2.gz ROMYPADPDOVCQK-UHFFFAOYSA-N 0 1 291.227 0.075 50 30 CCEAMN C=CCSC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000004064149 388758143 /nfs/dbraw/zinc/75/81/43/388758143.db2.gz XSVBWDCASLHCEV-ZETCQYMHSA-N 0 1 251.398 0.967 50 30 CCEAMN C#CCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000020707135 171270034 /nfs/dbraw/zinc/27/00/34/171270034.db2.gz DYKZQWYXUCTRQP-KRWDZBQOSA-N 0 1 288.391 0.815 50 30 CCEAMN C[C@@H](C(=O)N1CCCn2nc(C#N)cc2C1)N(C)C ZINC000426535168 277543565 /nfs/dbraw/zinc/54/35/65/277543565.db2.gz NDXIIUAACYASMT-JTQLQIEISA-N 0 1 261.329 0.437 50 30 CCEAMN C=CCn1c(CN)nnc1SCC(=O)N1CCCC1 ZINC000534656584 328340153 /nfs/dbraw/zinc/34/01/53/328340153.db2.gz COZKEIIAGLNOAD-UHFFFAOYSA-N 0 1 281.385 0.637 50 30 CCEAMN C=CCn1c(CN)nnc1S[C@H](CC)C(=O)N(C)C ZINC000534669740 328347075 /nfs/dbraw/zinc/34/70/75/328347075.db2.gz RVHXDBZTQRBRMJ-SECBINFHSA-N 0 1 283.401 0.882 50 30 CCEAMN C#CCN1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1 ZINC000095959020 185043826 /nfs/dbraw/zinc/04/38/26/185043826.db2.gz UNBYDTAUUZNTQC-UHFFFAOYSA-N 0 1 295.342 0.919 50 30 CCEAMN CCN(C[C@H](C)C#N)C(=O)CN1CC[C@H](CO)C1 ZINC000095414115 349608962 /nfs/dbraw/zinc/60/89/62/349608962.db2.gz CFMJBJRSVXKMLH-NEPJUHHUSA-N 0 1 253.346 0.309 50 30 CCEAMN C=CCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1 ZINC000002054190 347964827 /nfs/dbraw/zinc/96/48/27/347964827.db2.gz WLXNRTLNROHCED-UHFFFAOYSA-N 0 1 267.314 0.205 50 30 CCEAMN N=C(N)NN=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004182119 283397511 /nfs/dbraw/zinc/39/75/11/283397511.db2.gz JDRLSUZGOSUINS-OVCLIPMQSA-N 0 1 292.299 0.039 50 30 CCEAMN Cc1cc(O)n(CCCN2CCOCC2)c(=O)c1C#N ZINC000011765579 388773791 /nfs/dbraw/zinc/77/37/91/388773791.db2.gz JZDPPJLTSAFSJR-UHFFFAOYSA-N 0 1 277.324 0.456 50 30 CCEAMN Cc1cc([O-])n(CCC[NH+]2CCOCC2)c(=O)c1C#N ZINC000011765579 388773794 /nfs/dbraw/zinc/77/37/94/388773794.db2.gz JZDPPJLTSAFSJR-UHFFFAOYSA-N 0 1 277.324 0.456 50 30 CCEAMN C=CCNC(=O)CN1CCN(CCOC)[C@@H](CC)C1 ZINC000069817685 388951504 /nfs/dbraw/zinc/95/15/04/388951504.db2.gz VTKKRDYLRKJBEC-ZDUSSCGKSA-N 0 1 269.389 0.331 50 30 CCEAMN CN1CCN(C)[C@@H](CNC(=O)C2(C#N)CCCCC2)C1 ZINC000225358019 333235622 /nfs/dbraw/zinc/23/56/22/333235622.db2.gz IUWYMYRAJIBXMG-ZDUSSCGKSA-N 0 1 278.400 0.822 50 30 CCEAMN Cc1c(NC(=O)C=NO)c(=O)n(-c2ccccc2)n1C ZINC000254741690 649908682 /nfs/dbraw/zinc/90/86/82/649908682.db2.gz IATJYMJIYUYPMR-UHFFFAOYSA-N 0 1 274.280 0.883 50 30 CCEAMN N#Cc1ccc(N2CCN(Cc3cnc[nH]3)C[C@H](O)C2)nc1 ZINC000097551448 349643646 /nfs/dbraw/zinc/64/36/46/349643646.db2.gz ZZNDJODRZXPALH-AWEZNQCLSA-N 0 1 298.350 0.359 50 30 CCEAMN COC(CNC(=N)Nc1nc(C)cc(C)n1)OC ZINC000019989028 348075625 /nfs/dbraw/zinc/07/56/25/348075625.db2.gz FUHPHUAGRYTBHS-UHFFFAOYSA-N 0 1 253.306 0.248 50 30 CCEAMN N#C[C@@H]1C(=O)NC(N)=C(C(N)=S)[C@@H]1c1ccccc1F ZINC000137092533 350432621 /nfs/dbraw/zinc/43/26/21/350432621.db2.gz FJDQPUGQZONGSI-IONNQARKSA-N 0 1 290.323 0.635 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000247108694 352399087 /nfs/dbraw/zinc/39/90/87/352399087.db2.gz IUPBQWZCIKAKSG-AVGNSLFASA-N 0 1 269.389 0.064 50 30 CCEAMN O=[N+]([O-])c1cc2c(cc1CN=Nc1nn[nH]n1)OCO2 ZINC000013476211 285098439 /nfs/dbraw/zinc/09/84/39/285098439.db2.gz HWLNTUBXIGENAD-XCVCLJGOSA-N 0 1 277.200 0.283 50 30 CCEAMN CCc1ccccc1NN=C1C(=O)NC(=S)NC1=O ZINC000005489523 388762335 /nfs/dbraw/zinc/76/23/35/388762335.db2.gz YLKUOMUTSWNFHT-UHFFFAOYSA-N 0 1 276.321 0.548 50 30 CCEAMN C=CCNC(=O)CN1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065474056 388943279 /nfs/dbraw/zinc/94/32/79/388943279.db2.gz HHPVZBWEDYCXDD-ZDUSSCGKSA-N 0 1 299.378 0.989 50 30 CCEAMN C=CCCO[C@H](C)C(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000076044854 388985196 /nfs/dbraw/zinc/98/51/96/388985196.db2.gz AECVYPRJZKOHSI-PWSUYJOCSA-N 0 1 294.355 0.994 50 30 CCEAMN N#CC1(C(=O)N2CCc3nc[nH]c3C2)CCOCC1 ZINC000096162687 389047557 /nfs/dbraw/zinc/04/75/57/389047557.db2.gz QQFLLDAJYYBJQP-UHFFFAOYSA-N 0 1 260.297 0.615 50 30 CCEAMN O=C1CS/C(=N/N=C/c2ccc([N+](=O)[O-])cc2O)N1 ZINC000006862956 170250592 /nfs/dbraw/zinc/25/05/92/170250592.db2.gz GPGUDHVQGBBNBB-NYYWCZLTSA-N 0 1 280.265 0.853 50 30 CCEAMN Cc1nc([C@H]2CCCN(c3ncc(C#N)c(N)n3)C2)n[nH]1 ZINC000670464642 545236870 /nfs/dbraw/zinc/23/68/70/545236870.db2.gz ZWCRMXASZXZEFN-VIFPVBQESA-N 0 1 284.327 0.571 50 30 CCEAMN Cc1nnc([C@H]2CCCN(c3ncc(C#N)c(N)n3)C2)[nH]1 ZINC000670464642 545236871 /nfs/dbraw/zinc/23/68/71/545236871.db2.gz ZWCRMXASZXZEFN-VIFPVBQESA-N 0 1 284.327 0.571 50 30 CCEAMN N/N=C1/NC(=O)C(Cc2cccc([N+](=O)[O-])c2)S1 ZINC000006882784 631496259 /nfs/dbraw/zinc/49/62/59/631496259.db2.gz ZYWGZVUCVQGYFR-QMMMGPOBSA-N 0 1 266.282 0.599 50 30 CCEAMN C=CCn1c(CN)nnc1SCCn1cnnc1 ZINC000426434437 812804032 /nfs/dbraw/zinc/80/40/32/812804032.db2.gz IEKXDJOJBDLRHU-UHFFFAOYSA-N 0 1 265.346 0.307 50 30 CCEAMN N#Cc1ncn(CCCNC(=O)C(F)(F)F)c1C#N ZINC000097379983 349639735 /nfs/dbraw/zinc/63/97/35/349639735.db2.gz OWUZTYTUWPBHMY-UHFFFAOYSA-N 0 1 271.202 0.695 50 30 CCEAMN COC(=O)C1=C(O)C=C(N2CCOCC2)CC1(C)C ZINC000000287230 347944061 /nfs/dbraw/zinc/94/40/61/347944061.db2.gz DYHIUQXBZCECCJ-LBPRGKRZSA-N 0 1 267.325 0.991 50 30 CCEAMN C[C@H](O)CN1CCN(CCOc2cccc(C#N)c2)CC1 ZINC000070039954 348869774 /nfs/dbraw/zinc/86/97/74/348869774.db2.gz DIMCTWQYDPZGIA-AWEZNQCLSA-N 0 1 289.379 0.935 50 30 CCEAMN C[C@@H]1CN(C)CCN1CC(=O)N(CCC#N)CCC#N ZINC000089938914 349415188 /nfs/dbraw/zinc/41/51/88/349415188.db2.gz KTMLBGITZCDRIQ-CYBMUJFWSA-N 0 1 277.372 0.278 50 30 CCEAMN OCCC#Cc1ccc(C[N@H+]2CCC[C@](O)(CO)C2)cc1 ZINC000216340042 351941414 /nfs/dbraw/zinc/94/14/14/351941414.db2.gz WCGSFOPZNMYZGI-QGZVFWFLSA-N 0 1 289.375 0.740 50 30 CCEAMN C[C@H](O)CN1CCN(c2ccc(C#N)nc2)[C@H](C)C1 ZINC000248664357 352452924 /nfs/dbraw/zinc/45/29/24/352452924.db2.gz JUVPDIBJWQAPGL-NEPJUHHUSA-N 0 1 260.341 0.845 50 30 CCEAMN C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@H]2C1 ZINC000328943634 389146135 /nfs/dbraw/zinc/14/61/35/389146135.db2.gz ULENCCSLBKCXHX-RYUDHWBXSA-N 0 1 299.396 0.025 50 30 CCEAMN CN1CC[C@@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@H]2C1 ZINC000328943634 389146139 /nfs/dbraw/zinc/14/61/39/389146139.db2.gz ULENCCSLBKCXHX-RYUDHWBXSA-N 0 1 299.396 0.025 50 30 CCEAMN COc1ccc(/C=C2/C(=O)NC(=O)N/C2=N\N)cc1 ZINC000025559195 286266840 /nfs/dbraw/zinc/26/68/40/286266840.db2.gz CIFRQLMBHKIIAW-RMKNXTFCSA-N 0 1 260.253 0.190 50 30 CCEAMN C[C@@]1(C#N)CCCN(CC(=O)N2CCNCC2)C1 ZINC000670448190 545235723 /nfs/dbraw/zinc/23/57/23/545235723.db2.gz PVWBGJFINVOSER-ZDUSSCGKSA-N 0 1 250.346 0.044 50 30 CCEAMN CCN(C[C@H](C)C#N)C(=O)CN1CC[C@@H](CO)C1 ZINC000108106792 349742126 /nfs/dbraw/zinc/74/21/26/349742126.db2.gz CFMJBJRSVXKMLH-VXGBXAGGSA-N 0 1 253.346 0.309 50 30 CCEAMN CN1CCN(c2ccccc2/C=N\NC(N)=S)CC1 ZINC000012369266 348019579 /nfs/dbraw/zinc/01/95/79/348019579.db2.gz IHAMVLUPBYOCKF-GDNBJRDFSA-N 0 1 277.397 0.606 50 30 CCEAMN CCOC(=O)C(N=Nc1ccc(C(N)=O)cc1)C(C)=O ZINC000016667006 348050127 /nfs/dbraw/zinc/05/01/27/348050127.db2.gz RLIFBLBMXNQFKN-WJDWOHSUSA-N 0 1 277.280 0.706 50 30 CCEAMN CCN1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000029694080 348114414 /nfs/dbraw/zinc/11/44/14/348114414.db2.gz QVFQXNHSMHBTBM-UHFFFAOYSA-N 0 1 278.400 0.967 50 30 CCEAMN CCC#CCN1CCC=C(CNC(=O)COC)C1 ZINC000065395556 348712947 /nfs/dbraw/zinc/71/29/47/348712947.db2.gz BYYHMUKGKYGWMO-UHFFFAOYSA-N 0 1 250.342 0.795 50 30 CCEAMN CCOc1ccccc1S(=O)(=O)NCC#CCN(C)C ZINC000075164378 349025959 /nfs/dbraw/zinc/02/59/59/349025959.db2.gz NLFLTLSPXITOLA-UHFFFAOYSA-N 0 1 296.392 0.929 50 30 CCEAMN CCC#CCN1CCN(c2ncnc3[nH]ccc32)C[C@@H](O)C1 ZINC000217903698 351951531 /nfs/dbraw/zinc/95/15/31/351951531.db2.gz YQSFPHHUGURFEF-ZDUSSCGKSA-N 0 1 299.378 0.854 50 30 CCEAMN C=CCn1c(CN)nnc1SCCn1cccn1 ZINC000426503093 389670314 /nfs/dbraw/zinc/67/03/14/389670314.db2.gz FTTNNNPYBQFLNZ-UHFFFAOYSA-N 0 1 264.358 0.912 50 30 CCEAMN O=C([O-])[C@H]1CC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644596 821801115 /nfs/dbraw/zinc/80/11/15/821801115.db2.gz JLMTZBVJSZMTEN-NSHDSACASA-N 0 1 265.334 0.998 50 30 CCEAMN CC(C)=NNC(=N)NNC(=S)NC(=O)c1ccccc1 ZINC000075270239 349030099 /nfs/dbraw/zinc/03/00/99/349030099.db2.gz OEDGHBMUHOTFPC-UHFFFAOYSA-N 0 1 292.368 0.506 50 30 CCEAMN C[C@H]1CN(C)CCN1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000089938937 349415072 /nfs/dbraw/zinc/41/50/72/349415072.db2.gz OCFHJFPRHUPEAQ-FZMZJTMJSA-N 0 1 264.373 0.431 50 30 CCEAMN N#Cc1cccc(CN[C@H]2COC[C@H]2n2ccnn2)c1 ZINC000284817666 196136861 /nfs/dbraw/zinc/13/68/61/196136861.db2.gz NXQPDJHUYLFANO-UONOGXRCSA-N 0 1 269.308 0.879 50 30 CCEAMN C#CCN1CCC(C(=O)N2CC[C@]3(CCOC3)C2)CC1 ZINC000089261689 544513303 /nfs/dbraw/zinc/51/33/03/544513303.db2.gz AAAQREUJNUXTTN-INIZCTEOSA-N 0 1 276.380 0.971 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1nncn1CC ZINC000534590253 328317903 /nfs/dbraw/zinc/31/79/03/328317903.db2.gz LKZZUYFXKBPPCZ-UHFFFAOYSA-N 0 1 279.373 0.827 50 30 CCEAMN Cc1nc([C@@H]2CCCN(c3ncc(C#N)c(N)n3)C2)n[nH]1 ZINC000670464641 545236970 /nfs/dbraw/zinc/23/69/70/545236970.db2.gz ZWCRMXASZXZEFN-SECBINFHSA-N 0 1 284.327 0.571 50 30 CCEAMN Cc1nnc([C@@H]2CCCN(c3ncc(C#N)c(N)n3)C2)[nH]1 ZINC000670464641 545236971 /nfs/dbraw/zinc/23/69/71/545236971.db2.gz ZWCRMXASZXZEFN-SECBINFHSA-N 0 1 284.327 0.571 50 30 CCEAMN C=CCc1c(C)nc(N)nc1N1CC[C@@](O)(CO)C1 ZINC000095363233 349603138 /nfs/dbraw/zinc/60/31/38/349603138.db2.gz GHCHEEXLOHNWBU-ZDUSSCGKSA-N 0 1 264.329 0.029 50 30 CCEAMN NC(=O)C(=NNc1cccc(Cl)c1Cl)C(N)=O ZINC000004477576 347995285 /nfs/dbraw/zinc/99/52/85/347995285.db2.gz TUOAYDCFCZEAFF-UHFFFAOYSA-N 0 1 275.095 0.732 50 30 CCEAMN CN(C)CCNS(=O)(=O)c1cccc(C#N)c1 ZINC000003378757 347981667 /nfs/dbraw/zinc/98/16/67/347981667.db2.gz CJFMXBPGOSXWDT-UHFFFAOYSA-N 0 1 253.327 0.398 50 30 CCEAMN CCc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1C#N ZINC000005238905 170078355 /nfs/dbraw/zinc/07/83/55/170078355.db2.gz VKEOMXJXGUBDSE-UHFFFAOYSA-N 0 1 292.364 0.918 50 30 CCEAMN C=CCN(CC=C)C(=O)CSc1nc(N)cc(N)n1 ZINC000006185888 170181438 /nfs/dbraw/zinc/18/14/38/170181438.db2.gz RIRMOOYMYKKYII-UHFFFAOYSA-N 0 1 279.369 0.934 50 30 CCEAMN N#Cc1c(CN2CCN(CCO)CC2)cn2ccccc12 ZINC000040486007 174289089 /nfs/dbraw/zinc/28/90/89/174289089.db2.gz AUWQQQBZBWKSFG-UHFFFAOYSA-N 0 1 284.363 0.921 50 30 CCEAMN CC#CCNC(=O)N1CCN(CC(C)(C)O)C[C@@H]1C ZINC000189069745 329375467 /nfs/dbraw/zinc/37/54/67/329375467.db2.gz GHFICKACIOGLHT-LBPRGKRZSA-N 0 1 267.373 0.496 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1nnc(CC)[nH]1 ZINC000426723831 813028207 /nfs/dbraw/zinc/02/82/07/813028207.db2.gz GKJKIWIUWVODDH-UHFFFAOYSA-N 0 1 279.373 0.896 50 30 CCEAMN O=C([O-])C[C@H]1COCC[N@H+]1Cc1ccc(C#CCO)cc1 ZINC000097766639 349647953 /nfs/dbraw/zinc/64/79/53/349647953.db2.gz GIOHDSMXVPKMRD-HNNXBMFYSA-N 0 1 289.331 0.706 50 30 CCEAMN O=C([O-])C[C@H]1COCC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC000097766639 349647954 /nfs/dbraw/zinc/64/79/54/349647954.db2.gz GIOHDSMXVPKMRD-HNNXBMFYSA-N 0 1 289.331 0.706 50 30 CCEAMN COC(=O)/C(=N\Nc1ccc(C)cc1)S(C)(=O)=O ZINC000098212060 349654708 /nfs/dbraw/zinc/65/47/08/349654708.db2.gz GCUMUQASYSXRBV-JLHYYAGUSA-N 0 1 270.310 0.938 50 30 CCEAMN COc1cc(CN=Nc2nn[nH]n2)c([N+](=O)[O-])cc1OC ZINC000004150948 347989890 /nfs/dbraw/zinc/98/98/90/347989890.db2.gz BOSVBOJOJZBPJA-VZUCSPMQSA-N 0 1 293.243 0.571 50 30 CCEAMN CC(=O)NC1C(=O)c2nonc2C(=O)C1=Nc1ccccc1 ZINC000004181705 347990476 /nfs/dbraw/zinc/99/04/76/347990476.db2.gz LUHTVBOTLVKEDG-UHFFFAOYSA-N 0 1 298.258 0.908 50 30 CCEAMN C=CCNS(=O)(=O)c1nc2nc(C)c(C)c(C)n2n1 ZINC000004593961 347997903 /nfs/dbraw/zinc/99/79/03/347997903.db2.gz NUFZYWLDAHJFSH-UHFFFAOYSA-N 0 1 281.341 0.514 50 30 CCEAMN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2[nH]c1=O ZINC000003327439 347980829 /nfs/dbraw/zinc/98/08/29/347980829.db2.gz OMNOGJSUFJIGRH-VIFPVBQESA-N 0 1 268.276 0.832 50 30 CCEAMN CCN1CCN(c2nc(NCCO)cc(C)c2C#N)CC1 ZINC000071279596 348906967 /nfs/dbraw/zinc/90/69/67/348906967.db2.gz ATWZGIIBZHGOLM-UHFFFAOYSA-N 0 1 289.383 0.808 50 30 CCEAMN C#C[C@](C)(CC)OC[C@H](O)CN1CCN(CC)CC1 ZINC000022918176 388798792 /nfs/dbraw/zinc/79/87/92/388798792.db2.gz YUEXDUQOHHUHDX-HUUCEWRRSA-N 0 1 268.401 0.803 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(C[C@@H](O)C(C)(C)C)CC1 ZINC000069627894 388950971 /nfs/dbraw/zinc/95/09/71/388950971.db2.gz VGIRSGIRECKBAV-UONOGXRCSA-N 0 1 297.443 0.702 50 30 CCEAMN C[C@@H]1C[C@H](C)C[N@H+](CCn2cc(C#N)c(=O)[n-]c2=O)C1 ZINC000069161914 297358051 /nfs/dbraw/zinc/35/80/51/297358051.db2.gz NYKYYWRDFYZTPI-PHIMTYICSA-N 0 1 276.340 0.798 50 30 CCEAMN C#C[C@@H]1CCCN(C(=O)CN(C)c2ncnc3[nH]cnc32)C1 ZINC000521396734 566977327 /nfs/dbraw/zinc/97/73/27/566977327.db2.gz AJMOEWLCHOVSGY-LLVKDONJSA-N 0 1 298.350 0.661 50 30 CCEAMN Nn1cnnc1NN=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000004405389 347994308 /nfs/dbraw/zinc/99/43/08/347994308.db2.gz JNCUOQQULSWBQJ-UUILKARUSA-N 0 1 281.663 1.000 50 30 CCEAMN C[C@@H](O)CN1CCN(CCOc2ccccc2C#N)CC1 ZINC000089895956 349411176 /nfs/dbraw/zinc/41/11/76/349411176.db2.gz UDIKALDUYDXYHI-CQSZACIVSA-N 0 1 289.379 0.935 50 30 CCEAMN CCOC[C@@H](O)CN1CCN(c2ccc(C#N)cn2)CC1 ZINC000171545574 350914970 /nfs/dbraw/zinc/91/49/70/350914970.db2.gz ACXLQHKLYNDWMB-AWEZNQCLSA-N 0 1 290.367 0.473 50 30 CCEAMN CCOC[C@H](O)CN1CCN(c2ccc(C#N)cn2)CC1 ZINC000171545568 350915458 /nfs/dbraw/zinc/91/54/58/350915458.db2.gz ACXLQHKLYNDWMB-CQSZACIVSA-N 0 1 290.367 0.473 50 30 CCEAMN CN1CCN([C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)CC1 ZINC000299784755 354050912 /nfs/dbraw/zinc/05/09/12/354050912.db2.gz IMHSGUSRTDCSMR-CYBMUJFWSA-N 0 1 287.367 0.348 50 30 CCEAMN C#CCN1CCC(C(=O)Nc2cnns2)CC1 ZINC000170605820 188675972 /nfs/dbraw/zinc/67/59/72/188675972.db2.gz SIRZPLHRCXMCHY-UHFFFAOYSA-N 0 1 250.327 0.822 50 30 CCEAMN C#C[C@H](C)NC(=O)N1CCC(CN2CCOCC2)CC1 ZINC000186011924 388820158 /nfs/dbraw/zinc/82/01/58/388820158.db2.gz XITGGSRZLBMPDP-ZDUSSCGKSA-N 0 1 279.384 0.762 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@H]1[C@@H]1CCCN1C(C)=O ZINC000069947767 388952326 /nfs/dbraw/zinc/95/23/26/388952326.db2.gz KGQDBZAWEKILFY-KBPBESRZSA-N 0 1 279.384 0.764 50 30 CCEAMN C=C(C)CN(CC)C(=O)CN1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000229544279 389156119 /nfs/dbraw/zinc/15/61/19/389156119.db2.gz HWOMCPMAHHYMCZ-LSDHHAIUSA-N 0 1 297.443 0.798 50 30 CCEAMN CCC#CCN1CCN(c2ncnc3[nH]ccc32)C[C@H](O)C1 ZINC000097797518 349648002 /nfs/dbraw/zinc/64/80/02/349648002.db2.gz YQSFPHHUGURFEF-CYBMUJFWSA-N 0 1 299.378 0.854 50 30 CCEAMN C[C@H](O)C[N@H+]1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C ZINC000106906569 349735294 /nfs/dbraw/zinc/73/52/94/349735294.db2.gz JIYSKVZCFMEGKT-OLZOCXBDSA-N 0 1 296.415 0.134 50 30 CCEAMN C[C@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C ZINC000106906569 349735296 /nfs/dbraw/zinc/73/52/96/349735296.db2.gz JIYSKVZCFMEGKT-OLZOCXBDSA-N 0 1 296.415 0.134 50 30 CCEAMN O=C1NC(=S)NC(=O)C1=NNc1cccc([N+](=O)[O-])c1 ZINC000002825939 347973384 /nfs/dbraw/zinc/97/33/84/347973384.db2.gz AXZSVGJBIPMJBC-UHFFFAOYSA-N 0 1 293.264 0.734 50 30 CCEAMN C#CCNC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O ZINC000032928335 348141856 /nfs/dbraw/zinc/14/18/56/348141856.db2.gz BYGVAFGAMYACHZ-UHFFFAOYSA-N 0 1 283.287 0.007 50 30 CCEAMN CN1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@@H]1C(=O)[O-] ZINC000067802858 348785227 /nfs/dbraw/zinc/78/52/27/348785227.db2.gz MOQRJCXKUNGELQ-CYBMUJFWSA-N 0 1 294.376 0.293 50 30 CCEAMN CN1CC[N@@H+](Cc2cc(C#CCO)cs2)C[C@@H]1C(=O)[O-] ZINC000067802858 348785231 /nfs/dbraw/zinc/78/52/31/348785231.db2.gz MOQRJCXKUNGELQ-CYBMUJFWSA-N 0 1 294.376 0.293 50 30 CCEAMN N#C[C@@H]1C(=O)NC(N)=C(C(N)=S)[C@H]1c1ccccc1F ZINC000137092584 350432709 /nfs/dbraw/zinc/43/27/09/350432709.db2.gz FJDQPUGQZONGSI-CBAPKCEASA-N 0 1 290.323 0.635 50 30 CCEAMN C=CCSC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000004064148 388757815 /nfs/dbraw/zinc/75/78/15/388757815.db2.gz XSVBWDCASLHCEV-SSDOTTSWSA-N 0 1 251.398 0.967 50 30 CCEAMN C=CCn1c(=O)[nH]c([O-])c([C@@H]2[NH2+]CCc3ccccc32)c1=O ZINC000020149647 388794374 /nfs/dbraw/zinc/79/43/74/388794374.db2.gz NBVNTPHXUJXIDP-CYBMUJFWSA-N 0 1 299.330 0.663 50 30 CCEAMN C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(CC)CC1 ZINC000022918185 388798880 /nfs/dbraw/zinc/79/88/80/388798880.db2.gz YUEXDUQOHHUHDX-CABCVRRESA-N 0 1 268.401 0.803 50 30 CCEAMN C=CCN1CCC[C@H]1C(=O)N1CCn2cncc2C1 ZINC000072148729 388960079 /nfs/dbraw/zinc/96/00/79/388960079.db2.gz SVDHAKYZTYJIQQ-ZDUSSCGKSA-N 0 1 260.341 0.876 50 30 CCEAMN CCN1CCO[C@H](CNC[C@H](C#N)CCC#N)C1 ZINC000069740195 388951283 /nfs/dbraw/zinc/95/12/83/388951283.db2.gz IPYPCDGEUSXTTR-QWHCGFSZSA-N 0 1 250.346 0.740 50 30 CCEAMN CCc1nc(SCC(=O)NCCOC)[nH]c(=O)c1C#N ZINC000005238915 170078560 /nfs/dbraw/zinc/07/85/60/170078560.db2.gz PFNGINWBRWGTDM-UHFFFAOYSA-N 0 1 296.352 0.059 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCC2(CC1)OCCO2 ZINC000044648914 175224054 /nfs/dbraw/zinc/22/40/54/175224054.db2.gz ZICBFXWTDSQXSY-NSHDSACASA-N 0 1 254.330 0.516 50 30 CCEAMN C=CCNC(=O)C1(NCC(=O)NC2CC2)CCCCC1 ZINC000085909727 544496538 /nfs/dbraw/zinc/49/65/38/544496538.db2.gz WYWNJYVZDFOTHW-UHFFFAOYSA-N 0 1 279.384 0.860 50 30 CCEAMN C#CCOc1ccc(C(=O)NCCc2nc[nH]n2)cc1 ZINC000083812713 544488411 /nfs/dbraw/zinc/48/84/11/544488411.db2.gz AIKGREBKOBMCCY-UHFFFAOYSA-N 0 1 270.292 0.789 50 30 CCEAMN C#CCN1CCC(C(=O)N2C[C@@H](C)[C@H](O)C2)CC1 ZINC000095982784 544552028 /nfs/dbraw/zinc/55/20/28/544552028.db2.gz NYZPORSHXWEXJY-DGCLKSJQSA-N 0 1 250.342 0.171 50 30 CCEAMN C#CCNC(=O)N1CCN(C[C@H](C)O)[C@@H](CC)C1 ZINC000108163211 275383711 /nfs/dbraw/zinc/38/37/11/275383711.db2.gz ZDTFDEMPGPWDOI-RYUDHWBXSA-N 0 1 253.346 0.106 50 30 CCEAMN CC#CCNC(=O)N1CCN(CC(C)(C)O)C[C@H]1C ZINC000189069768 329375543 /nfs/dbraw/zinc/37/55/43/329375543.db2.gz GHFICKACIOGLHT-GFCCVEGCSA-N 0 1 267.373 0.496 50 30 CCEAMN Cc1nc(CN2CCN(c3ccc(C#N)cn3)CC2)n[nH]1 ZINC000095460568 349612948 /nfs/dbraw/zinc/61/29/48/349612948.db2.gz VZHGHEGZRIZXMC-UHFFFAOYSA-N 0 1 283.339 0.702 50 30 CCEAMN C#CCOC[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000020707023 348077991 /nfs/dbraw/zinc/07/79/91/348077991.db2.gz KLYFRLYGFLIENK-MRXNPFEDSA-N 0 1 274.364 0.819 50 30 CCEAMN C#CCNC(=O)CN1C[C@@H](C(=O)NCCCC)CC[C@H]1C ZINC000058196451 348622383 /nfs/dbraw/zinc/62/23/83/348622383.db2.gz QABVMZUQTQJJAK-KGLIPLIRSA-N 0 1 293.411 0.753 50 30 CCEAMN CN(C)c1ccc(C(N)=NOCC(=O)NC2CC2)cc1 ZINC000048707017 388899627 /nfs/dbraw/zinc/89/96/27/388899627.db2.gz IXJSCQIFWQNWGW-UHFFFAOYSA-N 0 1 276.340 0.668 50 30 CCEAMN CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)NCCC#N ZINC000069918995 388952421 /nfs/dbraw/zinc/95/24/21/388952421.db2.gz QAHOKXFIHBUIDF-KBPBESRZSA-N 0 1 292.383 0.492 50 30 CCEAMN C[N+](C)(C)CCN=CC1C(=O)[N-]C(=S)NC1=O ZINC000005926474 170156371 /nfs/dbraw/zinc/15/63/71/170156371.db2.gz XATBHCDFVBVCPK-UHFFFAOYSA-O 0 1 257.339 0.263 50 30 CCEAMN C[C@@H](C(N)=O)N1CCCN(c2ccc(C#N)cc2)CC1 ZINC000049442817 175478090 /nfs/dbraw/zinc/47/80/90/175478090.db2.gz KVWMGBLLGJEFPW-LBPRGKRZSA-N 0 1 272.352 0.944 50 30 CCEAMN N#Cc1cn(CC[N@H+]2CCc3ccccc3C2)c(=O)[n-]c1=O ZINC000048229390 303211991 /nfs/dbraw/zinc/21/19/91/303211991.db2.gz DQGIHHZQSFBRMG-UHFFFAOYSA-N 0 1 296.330 0.879 50 30 CCEAMN N#Cc1c[nH]c(C(=O)NCCN2CCC(CO)CC2)c1 ZINC000084057779 349313428 /nfs/dbraw/zinc/31/34/28/349313428.db2.gz OZRBVQGNTVTBKZ-UHFFFAOYSA-N 0 1 276.340 0.320 50 30 CCEAMN C=CCN(Cc1ccccn1)C(=O)[C@H]1CNCCO1 ZINC000071614288 388957501 /nfs/dbraw/zinc/95/75/01/388957501.db2.gz MRNXCXBQBYIXKV-CYBMUJFWSA-N 0 1 261.325 0.585 50 30 CCEAMN C=CCC[C@H](O)CN1CCCN(S(C)(=O)=O)CC1 ZINC000108356514 389097863 /nfs/dbraw/zinc/09/78/63/389097863.db2.gz RICKQAFIQLHMOZ-LBPRGKRZSA-N 0 1 276.402 0.281 50 30 CCEAMN Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1C[C@@H]2OCC[C@H]12 ZINC000217760442 262344355 /nfs/dbraw/zinc/34/43/55/262344355.db2.gz ZJMRYQKYKDBJRH-JLLWLGSASA-N 0 1 273.292 0.462 50 30 CCEAMN COc1cc(CN=NC(N)=S)cc([N+](=O)[O-])c1O ZINC000254408487 649894377 /nfs/dbraw/zinc/89/43/77/649894377.db2.gz RPAHDJKKQFDDKA-UHFFFAOYSA-N 0 1 270.270 0.887 50 30 CCEAMN O=C1CCN(Cc2cc(C#CCO)cs2)CCN1 ZINC000062101746 820128410 /nfs/dbraw/zinc/12/84/10/820128410.db2.gz MCNVYJZADSQJGC-UHFFFAOYSA-N 0 1 264.350 0.414 50 30 CCEAMN N#Cc1c[nH]c(C(=O)N2CCC(N3CCOCC3)CC2)c1 ZINC000426640596 230425166 /nfs/dbraw/zinc/42/51/66/230425166.db2.gz XXTVLEMBZRJLGE-UHFFFAOYSA-N 0 1 288.351 0.823 50 30 CCEAMN Cn1cc([C@@H](CO)NCCOc2ccc(C#N)cc2)cn1 ZINC000095941435 185036409 /nfs/dbraw/zinc/03/64/09/185036409.db2.gz FZRUUHOERCIEOV-OAHLLOKOSA-N 0 1 286.335 0.994 50 30 CCEAMN COC(=O)C(C#N)=NNc1ccccc1C(=O)OC ZINC000000552222 347949785 /nfs/dbraw/zinc/94/97/85/347949785.db2.gz ZJGOMOUBEKNYGH-GDNBJRDFSA-N 0 1 261.237 0.938 50 30 CCEAMN C[C@@H](O)C[N@H+]1CCN(c2ccc(C#N)nc2)[C@H](C)C1 ZINC000192797480 351798072 /nfs/dbraw/zinc/79/80/72/351798072.db2.gz JUVPDIBJWQAPGL-VXGBXAGGSA-N 0 1 260.341 0.845 50 30 CCEAMN C[C@@H](O)CN1CCN(c2ccc(C#N)nc2)[C@H](C)C1 ZINC000192797480 351798074 /nfs/dbraw/zinc/79/80/74/351798074.db2.gz JUVPDIBJWQAPGL-VXGBXAGGSA-N 0 1 260.341 0.845 50 30 CCEAMN N#CCCN1CCN(C(=O)c2ccc(CN)o2)CC1 ZINC000134825773 389249319 /nfs/dbraw/zinc/24/93/19/389249319.db2.gz CDKLEUQGDNTTAL-UHFFFAOYSA-N 0 1 262.313 0.410 50 30 CCEAMN C[C@H](C(N)=O)N1CCCN(c2ccc(C#N)cc2)CC1 ZINC000049442819 411673060 /nfs/dbraw/zinc/67/30/60/411673060.db2.gz KVWMGBLLGJEFPW-GFCCVEGCSA-N 0 1 272.352 0.944 50 30 CCEAMN CCN(Cc1cc(C#CCO)cs1)[C@H]1COC[C@@H]1O ZINC000823089368 821507418 /nfs/dbraw/zinc/50/74/18/821507418.db2.gz CXJLDANCAQNNFC-KBPBESRZSA-N 0 1 281.377 0.674 50 30 CCEAMN N#Cc1nccnc1NCCN1CCC[C@@H](CO)C1 ZINC001506396129 894842221 /nfs/dbraw/zinc/84/22/21/894842221.db2.gz OIMOIFSWTZNCNU-LLVKDONJSA-N 0 1 261.329 0.464 50 30 CCEAMN Cc1nc(CN2CCN(c3ccc(C#N)nc3)CC2)n[nH]1 ZINC000195559652 351919480 /nfs/dbraw/zinc/91/94/80/351919480.db2.gz CIKURLNGXXHFGW-UHFFFAOYSA-N 0 1 283.339 0.702 50 30 CCEAMN CN1CCN([C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)CC1 ZINC000299784768 354051187 /nfs/dbraw/zinc/05/11/87/354051187.db2.gz IMHSGUSRTDCSMR-ZDUSSCGKSA-N 0 1 287.367 0.348 50 30 CCEAMN C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(C)CC1 ZINC000022918159 388799027 /nfs/dbraw/zinc/79/90/27/388799027.db2.gz IGHLIKCXKCHAPL-KBPBESRZSA-N 0 1 254.374 0.413 50 30 CCEAMN N#Cc1ccc(CN2CCN(CCC(N)=O)CC2)cc1 ZINC000023258979 388803104 /nfs/dbraw/zinc/80/31/04/388803104.db2.gz YSAZENQREDXPSF-UHFFFAOYSA-N 0 1 272.352 0.551 50 30 CCEAMN C=CCN1C(=O)NC(=O)C(=C(C)NC[C@H]2CCCO2)C1=O ZINC000005816534 170142873 /nfs/dbraw/zinc/14/28/73/170142873.db2.gz KJHIXMSPGBFFAJ-OYVNLZQHSA-N 0 1 293.323 0.293 50 30 CCEAMN CN1CCN(CC2(CNc3nccnc3C#N)CC2)CC1 ZINC000534637907 328334588 /nfs/dbraw/zinc/33/45/88/328334588.db2.gz ZNHPTZIAANUIHU-UHFFFAOYSA-N 0 1 286.383 0.788 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@H](CNC(=O)C2(C)CC2)C1 ZINC000952961247 841594334 /nfs/dbraw/zinc/59/43/34/841594334.db2.gz RGJIHKICRNFMJA-CYBMUJFWSA-N 0 1 293.411 0.917 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@@H](CNC(=O)C2(C)CC2)C1 ZINC000952961248 841595234 /nfs/dbraw/zinc/59/52/34/841595234.db2.gz RGJIHKICRNFMJA-ZDUSSCGKSA-N 0 1 293.411 0.917 50 30 CCEAMN C=CC[C@]1(CO)CCCN(CC(=O)N2CCOCC2)C1 ZINC000091908346 349478487 /nfs/dbraw/zinc/47/84/87/349478487.db2.gz SFYZYOSGUZEWTB-HNNXBMFYSA-N 0 1 282.384 0.496 50 30 CCEAMN C=CCC[C@@H](O)CN1CCCN(S(C)(=O)=O)CC1 ZINC000095966180 185045895 /nfs/dbraw/zinc/04/58/95/185045895.db2.gz RICKQAFIQLHMOZ-GFCCVEGCSA-N 0 1 276.402 0.281 50 30 CCEAMN N#Cc1cccc(CNCCN2CCCS2(=O)=O)c1 ZINC000105473573 186059341 /nfs/dbraw/zinc/05/93/41/186059341.db2.gz SZUJFNTWVQSABD-UHFFFAOYSA-N 0 1 279.365 0.683 50 30 CCEAMN CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2C#N)C[C@H]1COC ZINC000257185632 352550208 /nfs/dbraw/zinc/55/02/08/352550208.db2.gz JSANOKLLQCLUBO-LSDHHAIUSA-N 0 1 287.363 0.999 50 30 CCEAMN C=CCN(CC=C)C(=O)CN1CCC[C@@H](CO)C1 ZINC000047916253 388884899 /nfs/dbraw/zinc/88/48/99/388884899.db2.gz ADVGARRZNCYTSO-CYBMUJFWSA-N 0 1 252.358 0.891 50 30 CCEAMN C=C(C)CN(CC)C(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000071864356 388959263 /nfs/dbraw/zinc/95/92/63/388959263.db2.gz HWOMCPMAHHYMCZ-HUUCEWRRSA-N 0 1 297.443 0.798 50 30 CCEAMN COc1cccc(N=Nc2c(=N)[nH]n(C(C)=O)c2N)c1 ZINC000005830685 170145117 /nfs/dbraw/zinc/14/51/17/170145117.db2.gz MVYYDZJIWUFPCN-DUJRUGHMSA-N 0 1 274.284 0.784 50 30 CCEAMN C=CCN1CCCN(C(=O)Cn2nccc2C)CC1 ZINC000072252529 176349985 /nfs/dbraw/zinc/34/99/85/176349985.db2.gz HFNDBROAAISLPF-UHFFFAOYSA-N 0 1 262.357 0.912 50 30 CCEAMN C=CCNC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000095964247 185044182 /nfs/dbraw/zinc/04/41/82/185044182.db2.gz QUDXMZCGTIWFGP-SECBINFHSA-N 0 1 251.290 0.382 50 30 CCEAMN C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCN(C)C ZINC000085470521 179075342 /nfs/dbraw/zinc/07/53/42/179075342.db2.gz NUCJYEHPEYLXMK-IUODEOHRSA-N 0 1 288.347 0.896 50 30 CCEAMN CC[C@@](C)(C#CCN1CCN(C)CC1)OC(C)=O ZINC000023471707 348085747 /nfs/dbraw/zinc/08/57/47/348085747.db2.gz ZOYCQMNNOQVXIS-AWEZNQCLSA-N 0 1 252.358 0.969 50 30 CCEAMN C#C[C@](C)(CC)OC[C@H](O)CN1CCN(C)CC1 ZINC000022918171 388798660 /nfs/dbraw/zinc/79/86/60/388798660.db2.gz IGHLIKCXKCHAPL-ZIAGYGMSSA-N 0 1 254.374 0.413 50 30 CCEAMN N#Cc1ccc(NCCNCC(=O)N2N=CC[C@H]2C#N)nc1 ZINC000013829393 388787455 /nfs/dbraw/zinc/78/74/55/388787455.db2.gz XNYVGGJJENHRBZ-LBPRGKRZSA-N 0 1 297.322 0.065 50 30 in-vivo CCEAMN CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)NCCC#N ZINC000069918998 388953018 /nfs/dbraw/zinc/95/30/18/388953018.db2.gz QAHOKXFIHBUIDF-ZIAGYGMSSA-N 0 1 292.383 0.492 50 30 CCEAMN CNC(=O)[C@H](C#N)C(=O)C1=Cc2cccc(OC)c2OC1 ZINC000100684202 397401465 /nfs/dbraw/zinc/40/14/65/397401465.db2.gz FYILTOZYRUFDHG-LLVKDONJSA-N 0 1 286.287 0.926 50 30 CCEAMN Nn1c(NN=C2c3ccccc3NC2=O)n[nH]c1=S ZINC000006576259 170214952 /nfs/dbraw/zinc/21/49/52/170214952.db2.gz TWKDSVVCJSCGAF-UHFFFAOYSA-N 0 1 275.297 0.049 50 30 CCEAMN C#CCNC(=O)CN1CCCC[C@@H]1CC(=O)OC ZINC000048400692 411658174 /nfs/dbraw/zinc/65/81/74/411658174.db2.gz IQAKACIKAWFUJX-LLVKDONJSA-N 0 1 252.314 0.153 50 30 CCEAMN C=C(C)CN(CC)C(=O)CN1CCC(C(N)=O)CC1 ZINC000040468297 174276846 /nfs/dbraw/zinc/27/68/46/174276846.db2.gz FUEZJTLUZRYYTD-UHFFFAOYSA-N 0 1 267.373 0.608 50 30 CCEAMN N#Cc1ccccc1CN1C[C@@H](CO)[C@H](C(=O)NC2CC2)C1 ZINC000253414980 352534982 /nfs/dbraw/zinc/53/49/82/352534982.db2.gz ZGZGFOJGAWJNIT-GOEBONIOSA-N 0 1 299.374 0.877 50 30 CCEAMN Cc1c(NC(=O)/C=N/O)c(=O)n(-c2ccccc2)n1C ZINC000000134949 347939991 /nfs/dbraw/zinc/93/99/91/347939991.db2.gz IATJYMJIYUYPMR-RIYZIHGNSA-N 0 1 274.280 0.883 50 30 CCEAMN COc1ccc([N+](=O)[O-])cc1C=NNc1nnc(C)n1N ZINC000017206966 348053418 /nfs/dbraw/zinc/05/34/18/348053418.db2.gz QROYMPUHJINXHK-MLPAPPSSSA-N 0 1 291.271 0.663 50 30 CCEAMN N#Cc1cccnc1N1CCN(C(=O)c2ccn[nH]2)CC1 ZINC000069443086 348846030 /nfs/dbraw/zinc/84/60/30/348846030.db2.gz ROHWYGWCOLINRU-UHFFFAOYSA-N 0 1 282.307 0.639 50 30 CCEAMN COc1cc(CN=Nc2nn[nH]n2)ccc1OCC#N ZINC000250372232 352504545 /nfs/dbraw/zinc/50/45/45/352504545.db2.gz FLTNEAAQMKBTBC-UHFFFAOYSA-N 0 1 273.256 0.557 50 30 CCEAMN C[C@H](C(=O)N1CCCn2nc(C#N)cc2C1)N(C)C ZINC000426535169 279198018 /nfs/dbraw/zinc/19/80/18/279198018.db2.gz NDXIIUAACYASMT-SNVBAGLBSA-N 0 1 261.329 0.437 50 30 CCEAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cc(C#N)c[nH]1 ZINC000222762200 230398525 /nfs/dbraw/zinc/39/85/25/230398525.db2.gz SEUUOUNHMMBGMD-GWNIPJSYSA-N 0 1 274.324 0.334 50 30 CCEAMN CCCCNC(=O)C(C#N)c1nc(N)nc(N(C)C)n1 ZINC000089954736 349415786 /nfs/dbraw/zinc/41/57/86/349415786.db2.gz QYTBEWSQPHRSLL-MRVPVSSYSA-N 0 1 277.332 0.043 50 30 CCEAMN C[C@H]1CN(C)CCN1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000107580678 186180777 /nfs/dbraw/zinc/18/07/77/186180777.db2.gz OCFHJFPRHUPEAQ-SMDDNHRTSA-N 0 1 264.373 0.431 50 30 CCEAMN N#Cc1ccc(C(=O)NCCN2CCC(CO)CC2)cn1 ZINC000299770066 354049696 /nfs/dbraw/zinc/04/96/96/354049696.db2.gz QFYSOWMZIIIVQW-UHFFFAOYSA-N 0 1 288.351 0.387 50 30 CCEAMN C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(C)CC1 ZINC000022918163 388798617 /nfs/dbraw/zinc/79/86/17/388798617.db2.gz IGHLIKCXKCHAPL-UONOGXRCSA-N 0 1 254.374 0.413 50 30 CCEAMN CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1cc(C#N)c[nH]1 ZINC000426739021 389678004 /nfs/dbraw/zinc/67/80/04/389678004.db2.gz IYFOPYXIGOTDKW-RYUDHWBXSA-N 0 1 262.313 0.335 50 30 CCEAMN CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(C#N)c[nH]1 ZINC000426739021 389678005 /nfs/dbraw/zinc/67/80/05/389678005.db2.gz IYFOPYXIGOTDKW-RYUDHWBXSA-N 0 1 262.313 0.335 50 30 CCEAMN C#CCNC(=O)CN1CCC(C(=O)NCCCC)CC1 ZINC000048042976 411653326 /nfs/dbraw/zinc/65/33/26/411653326.db2.gz FPNYHFJHMHWURC-UHFFFAOYSA-N 0 1 279.384 0.364 50 30 CCEAMN C#CCNC(=O)CN1C[C@H](C(=O)NCCCC)CC[C@@H]1C ZINC000058196446 348622374 /nfs/dbraw/zinc/62/23/74/348622374.db2.gz QABVMZUQTQJJAK-UONOGXRCSA-N 0 1 293.411 0.753 50 30 CCEAMN C#CCN1CCC[C@H]1COC(=O)c1cnn(C)c1C ZINC000089544647 349392673 /nfs/dbraw/zinc/39/26/73/349392673.db2.gz YBLIPSARDPFTQJ-LBPRGKRZSA-N 0 1 261.325 0.983 50 30 CCEAMN C[C@@H](C#N)NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000096484823 533159650 /nfs/dbraw/zinc/15/96/50/533159650.db2.gz AQSNAOSHNIWJGC-LURJTMIESA-N 0 1 273.245 0.924 50 30 CCEAMN C#CCN1CCN(C(=O)c2n[nH]c(C)c2[N+](=O)[O-])CC1 ZINC000079050289 388993025 /nfs/dbraw/zinc/99/30/25/388993025.db2.gz FCBAVIUPTZPQKV-UHFFFAOYSA-N 0 1 277.284 0.017 50 30 CCEAMN C[C@@H]1CN(C2CC2)C[C@@H]1NS(=O)(=O)N(C)CCC#N ZINC000079099967 388993941 /nfs/dbraw/zinc/99/39/41/388993941.db2.gz VOIVFIQIEWZCCW-PWSUYJOCSA-N 0 1 286.401 0.149 50 30 CCEAMN CN1CC(=NS(=O)(=O)c2ccccc2)N(C)C1=O ZINC000100305601 397400904 /nfs/dbraw/zinc/40/09/04/397400904.db2.gz KNLQZBULKGJPJK-BENRWUELSA-N 0 1 267.310 0.771 50 30 CCEAMN CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N ZINC000005239051 170078339 /nfs/dbraw/zinc/07/83/39/170078339.db2.gz FUHWVQUNPOSPRQ-UHFFFAOYSA-N 0 1 253.283 0.469 50 30 CCEAMN C[C@@H](O)CN1CCN(c2ncccc2C#N)C[C@@H]1C ZINC000071859488 274272987 /nfs/dbraw/zinc/27/29/87/274272987.db2.gz FOPIEQMOGFUDIN-NWDGAFQWSA-N 0 1 260.341 0.845 50 30 CCEAMN C=CCN(CC(=O)N1CCN(C)CC1)CC1CC1 ZINC000096490274 527582261 /nfs/dbraw/zinc/58/22/61/527582261.db2.gz KAXVPLGHCNUMNF-UHFFFAOYSA-N 0 1 251.374 0.658 50 30 CCEAMN CN1CCN([C@H]2CCN(c3nccnc3C#N)C2)CC1 ZINC000670461864 545236660 /nfs/dbraw/zinc/23/66/60/545236660.db2.gz DNZXHQUPNSOZIR-LBPRGKRZSA-N 0 1 272.356 0.174 50 30 CCEAMN CCCn1nnnc1NC(=O)N[C@H]1CN2CCC1CC2 ZINC000096879120 649824487 /nfs/dbraw/zinc/82/44/87/649824487.db2.gz OHDNIJHBLRDYSY-JTQLQIEISA-N 0 1 279.348 0.312 50 30 CCEAMN O=C([O-])[C@@H]1CC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644595 821801508 /nfs/dbraw/zinc/80/15/08/821801508.db2.gz JLMTZBVJSZMTEN-LLVKDONJSA-N 0 1 265.334 0.998 50 30 CCEAMN C=CCNC(=O)C[N@@H+]1CCC[C@@H](CCC(=O)[O-])C1 ZINC000043585545 948890100 /nfs/dbraw/zinc/89/01/00/948890100.db2.gz MXSKABLGHLARPS-NSHDSACASA-N 0 1 254.330 0.865 50 30 CCEAMN N#Cc1ccc(CN2C[C@@H](CO)[C@H](NC(=O)C3CC3)C2)cc1 ZINC000253408843 352533556 /nfs/dbraw/zinc/53/35/56/352533556.db2.gz LDENIFHKWNUVMC-JKSUJKDBSA-N 0 1 299.374 0.877 50 30 CCEAMN CCN1CCO[C@H](CNC[C@@H](C#N)CCC#N)C1 ZINC000106789256 349732347 /nfs/dbraw/zinc/73/23/47/349732347.db2.gz IPYPCDGEUSXTTR-CHWSQXEVSA-N 0 1 250.346 0.740 50 30 CCEAMN COCc1cc(=O)[n-]c(NC(=[NH2+])Nc2ccccc2)n1 ZINC000012661634 348020826 /nfs/dbraw/zinc/02/08/26/348020826.db2.gz VRBOOTFRDIFPNI-UHFFFAOYSA-N 0 1 273.296 0.975 50 30 biogenic CCEAMN OCCC#Cc1ccc(C[N@H+]2CCC[C@@](O)(CO)C2)cc1 ZINC000216340086 351941272 /nfs/dbraw/zinc/94/12/72/351941272.db2.gz WCGSFOPZNMYZGI-KRWDZBQOSA-N 0 1 289.375 0.740 50 30 CCEAMN CN(C)CC#CCNC(=O)c1noc2c1CCCC2 ZINC000585134493 359250360 /nfs/dbraw/zinc/25/03/60/359250360.db2.gz WFXOKDOBZAIFPU-UHFFFAOYSA-N 0 1 261.325 0.848 50 30 CCEAMN C#CC1(OC[C@@H](O)CN2CC[NH+](C)CC2)CCCCC1 ZINC000020727323 388795797 /nfs/dbraw/zinc/79/57/97/388795797.db2.gz BYCFTDUNTXBLGX-HNNXBMFYSA-N 0 1 280.412 0.947 50 30 CCEAMN C#CC1(OC[C@@H](O)CN2CCN(C)CC2)CCCCC1 ZINC000020727323 388795803 /nfs/dbraw/zinc/79/58/03/388795803.db2.gz BYCFTDUNTXBLGX-HNNXBMFYSA-N 0 1 280.412 0.947 50 30 CCEAMN CC(C)[C@](C)(C#N)NC(=O)CN1C[C@@H](C(N)=O)CC[C@H]1C ZINC000069842677 388951541 /nfs/dbraw/zinc/95/15/41/388951541.db2.gz ZMCRUJRLMOWOPU-XUJVJEKNSA-N 0 1 294.399 0.627 50 30 CCEAMN C=CCN(CC=C)C(=O)CN1CCC(C(=O)NC)CC1 ZINC000040479404 174283934 /nfs/dbraw/zinc/28/39/34/174283934.db2.gz NVFYXDIIENKECX-UHFFFAOYSA-N 0 1 279.384 0.645 50 30 CCEAMN C#CCN(CCC(=O)NC(N)=O)Cc1ccc(F)cc1 ZINC000049442241 518257001 /nfs/dbraw/zinc/25/70/01/518257001.db2.gz MXYSBYILZGQIAV-UHFFFAOYSA-N 0 1 277.299 0.846 50 30 CCEAMN C#CCCC1(CCC(=O)NC[C@@H]2CN(C)CCN2C)N=N1 ZINC000952880937 841584634 /nfs/dbraw/zinc/58/46/34/841584634.db2.gz IUTICUBFPREBCD-CYBMUJFWSA-N 0 1 291.399 0.704 50 30 CCEAMN CN1CCN(c2cc(C(=O)N[C@H](C#N)C3CC3)ccn2)CC1 ZINC000095958608 349615498 /nfs/dbraw/zinc/61/54/98/349615498.db2.gz DMPXDXOPDMWYOR-CQSZACIVSA-N 0 1 299.378 0.865 50 30 CCEAMN C=CCN1C(=O)NC(=O)C(=C(C)NN2CCOCC2)C1=O ZINC000001274576 347953492 /nfs/dbraw/zinc/95/34/92/347953492.db2.gz OELRRQHACSRVCM-KTKRTIGZSA-N 0 1 294.311 0.202 50 30 CCEAMN C=CCN1C(=O)NC(=O)C(=C(C)NCc2ccco2)C1=O ZINC000001283347 347954536 /nfs/dbraw/zinc/95/45/36/347954536.db2.gz JGBZZIVJGBOMPM-LUAWRHEFSA-N 0 1 289.291 0.908 50 30 CCEAMN C=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O ZINC000000450315 347948236 /nfs/dbraw/zinc/94/82/36/347948236.db2.gz QIUXKGAQDNVCKQ-NTMALXAHSA-N 0 1 259.265 0.673 50 30 CCEAMN COc1ccc([N+](=O)[O-])cc1C=NNc1nnc(C)n1N ZINC000252625904 352520925 /nfs/dbraw/zinc/52/09/25/352520925.db2.gz QROYMPUHJINXHK-UHFFFAOYSA-N 0 1 291.271 0.663 50 30 CCEAMN Cc1nc2n(n1)C[C@@H](NC([O-])=[NH+]CC1=CCCOC1)CC2 ZINC000329425321 389163631 /nfs/dbraw/zinc/16/36/31/389163631.db2.gz ILFBWIMBRSUHFR-LBPRGKRZSA-N 0 1 291.355 0.752 50 30 CCEAMN Cc1nc2n(n1)C[C@@H](NC(=O)NCC1=CCCOC1)CC2 ZINC000329425321 389163633 /nfs/dbraw/zinc/16/36/33/389163633.db2.gz ILFBWIMBRSUHFR-LBPRGKRZSA-N 0 1 291.355 0.752 50 30 CCEAMN CC(C)[C@@](C)(C#N)NC(=O)CN1C[C@H](C(N)=O)CC[C@H]1C ZINC000245877715 389220376 /nfs/dbraw/zinc/22/03/76/389220376.db2.gz ZMCRUJRLMOWOPU-LALPHHSUSA-N 0 1 294.399 0.627 50 30 CCEAMN N#CCNC(=O)CCN1CCN(c2ccccc2)CC1 ZINC000172729476 389492926 /nfs/dbraw/zinc/49/29/26/389492926.db2.gz RULWTWMBEWTUDX-UHFFFAOYSA-N 0 1 272.352 0.838 50 30 CCEAMN C[NH+](CC#CC[N@H+](C)[C@H]1CCOC1)[C@@H]1CCOC1 ZINC000240551626 131079555 /nfs/dbraw/zinc/07/95/55/131079555.db2.gz GUYPDAQYHQFPHL-OKILXGFUSA-N 0 1 252.358 0.431 50 30 CCEAMN O=C1NC(=S)NC(=O)C1=NNc1cccc(F)c1 ZINC000006161182 170179734 /nfs/dbraw/zinc/17/97/34/170179734.db2.gz DZFYLHISZUTITP-UHFFFAOYSA-N 0 1 266.257 0.125 50 30 CCEAMN Cn1c(=O)[nH]c(N)c(C=NNc2ccccc2)c1=O ZINC000007036649 170263313 /nfs/dbraw/zinc/26/33/13/170263313.db2.gz BUMIPYTTYGVXTG-VGOFMYFVSA-N 0 1 259.269 0.102 50 30 CCEAMN C#CCN1CCC(C(=O)N2CC[C@@]3(CCOC3)C2)CC1 ZINC000089261691 544513477 /nfs/dbraw/zinc/51/34/77/544513477.db2.gz AAAQREUJNUXTTN-MRXNPFEDSA-N 0 1 276.380 0.971 50 30 CCEAMN Cc1nsc(N2CCN(Cc3nnc[nH]3)CC2)c1C#N ZINC000585090475 545102640 /nfs/dbraw/zinc/10/26/40/545102640.db2.gz RNBWCFCOCCGYSC-UHFFFAOYSA-N 0 1 289.368 0.764 50 30 CCEAMN C[C@]1(C#N)CCCN(C(=O)[C@H]2CCCN(CC(N)=O)C2)C1 ZINC000952979022 649613990 /nfs/dbraw/zinc/61/39/90/649613990.db2.gz MOIKCRJMJSJCDG-SWLSCSKDSA-N 0 1 292.383 0.336 50 30 CCEAMN C#CCCC1(CCC(=O)NC[C@H]2CN(C)CCN2C)N=N1 ZINC000952880939 841585278 /nfs/dbraw/zinc/58/52/78/841585278.db2.gz IUTICUBFPREBCD-ZDUSSCGKSA-N 0 1 291.399 0.704 50 30 CCEAMN C[C@@H](CO)N1CCN(c2nc3ccccn3c2C#N)CC1 ZINC000096007364 185063432 /nfs/dbraw/zinc/06/34/32/185063432.db2.gz VZIFTYMMRIIAQO-LBPRGKRZSA-N 0 1 285.351 0.709 50 30 CCEAMN N#CCCN(CCC#N)C(=O)CN1CCC[C@H]1CO ZINC000050116435 348468303 /nfs/dbraw/zinc/46/83/03/348468303.db2.gz ONIWKBPQSKWIBZ-LBPRGKRZSA-N 0 1 264.329 0.099 50 30 CCEAMN C[C@@H]1CN(C)CCN1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000089938935 349415117 /nfs/dbraw/zinc/41/51/17/349415117.db2.gz OCFHJFPRHUPEAQ-RISCZKNCSA-N 0 1 264.373 0.431 50 30 CCEAMN Cc1c(Cl)cnc(NC[C@@H]2CN(C)CCN2C)c1C#N ZINC000329281184 202266254 /nfs/dbraw/zinc/26/62/54/202266254.db2.gz AABSCJQGOFXKRH-LLVKDONJSA-N 0 1 293.802 0.995 50 30 CCEAMN CC[C@@H](C)[C@H](OC)C(=O)N=c1[nH]n(C)cc1C#N ZINC000331149990 286811616 /nfs/dbraw/zinc/81/16/16/286811616.db2.gz HRPNKJFJPCYTIK-SCZZXKLOSA-N 0 1 250.302 0.713 50 30 CCEAMN CC(=O)n1[nH]c(=N)c(N=Nc2cccc([N+](=O)[O-])c2)c1N ZINC000005830690 170144888 /nfs/dbraw/zinc/14/48/88/170144888.db2.gz VFLIEHITZSWJDH-PSCQUPJWSA-N 0 1 289.255 0.684 50 30 CCEAMN C=CCNC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 ZINC000044648916 175223812 /nfs/dbraw/zinc/22/38/12/175223812.db2.gz ZICBFXWTDSQXSY-LLVKDONJSA-N 0 1 254.330 0.516 50 30 CCEAMN C[C@@H](C(=O)N1CCn2nc(C#N)cc2C1)N1CCCCC1 ZINC000426470890 812828312 /nfs/dbraw/zinc/82/83/12/812828312.db2.gz PFTBGHFFEDYESI-LBPRGKRZSA-N 0 1 287.367 0.971 50 30 CCEAMN CC[C@H](CO)NS(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000095986806 185056267 /nfs/dbraw/zinc/05/62/67/185056267.db2.gz PXXAIFWNSCJMGZ-MRVPVSSYSA-N 0 1 290.291 0.886 50 30 CCEAMN NC(=[NH2+])NN=Cc1ccc([O-])c(Br)c1 ZINC000083302429 178380300 /nfs/dbraw/zinc/38/03/00/178380300.db2.gz QZIJFEZMYWBIIS-QCDXTXTGSA-N 0 1 257.091 0.972 50 30 CCEAMN Cc1cccc(NN=C2C(=O)NC(=S)NC2=O)c1 ZINC000000180469 347941591 /nfs/dbraw/zinc/94/15/91/347941591.db2.gz LREMMSQQMBMYCY-UHFFFAOYSA-N 0 1 262.294 0.294 50 30 CCEAMN COC[C@@H](O)CN1CCN(c2ccc(C#N)nc2)CC1 ZINC000252494734 352517680 /nfs/dbraw/zinc/51/76/80/352517680.db2.gz ODADILFWDKAVTR-AWEZNQCLSA-N 0 1 276.340 0.083 50 30 CCEAMN N=C(N)NN=C1c2cc(Br)ccc2NC1=O ZINC000004737465 388760090 /nfs/dbraw/zinc/76/00/90/388760090.db2.gz BLWPDMCRSZGRIP-UHFFFAOYSA-N 0 1 282.101 0.588 50 30 CCEAMN C=CC[N@@H+]1C[C@@H]2CN(C(=O)CSC)C[C@]2(C(=O)[O-])C1 ZINC000092065863 389027150 /nfs/dbraw/zinc/02/71/50/389027150.db2.gz KIRLVLDCXXXPLW-ZWNOBZJWSA-N 0 1 284.381 0.380 50 30 CCEAMN CN1CCO[C@@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)C[C@@H]21 ZINC000097145132 389067110 /nfs/dbraw/zinc/06/71/10/389067110.db2.gz CAJSOYYCIIWOGP-UONOGXRCSA-N 0 1 288.307 0.986 50 30 CCEAMN CC(C)(O)CN1CCN(c2ncccc2C#N)CC1 ZINC000058377121 134439563 /nfs/dbraw/zinc/43/95/63/134439563.db2.gz HVCVVVDNEWCNMX-UHFFFAOYSA-N 0 1 260.341 0.846 50 30 CCEAMN C#CCN(CCCN1CCCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000161790920 329528437 /nfs/dbraw/zinc/52/84/37/329528437.db2.gz CDCRINMHBJHJLT-HNNXBMFYSA-N 0 1 298.452 0.985 50 30 CCEAMN C#CCNC(=O)NCCCN1C[C@H](C)O[C@@H](C)C1 ZINC000193120556 527010791 /nfs/dbraw/zinc/01/07/91/527010791.db2.gz MQUUXXVCOUTHNG-RYUDHWBXSA-N 0 1 253.346 0.418 50 30 CCEAMN C=CCNC(=O)CCN1CCC[C@@H]1c1n[nH]c(C)n1 ZINC000244678624 630844049 /nfs/dbraw/zinc/84/40/49/630844049.db2.gz IHBACIZMGUAOQA-LLVKDONJSA-N 0 1 263.345 0.942 50 30 CCEAMN CCN1CCO[C@@H](CNC[C@@H](C#N)CCC#N)C1 ZINC000106789253 349732066 /nfs/dbraw/zinc/73/20/66/349732066.db2.gz IPYPCDGEUSXTTR-OLZOCXBDSA-N 0 1 250.346 0.740 50 30 CCEAMN C[N+](C)(CCNC(=O)/C=N/[O-])Cc1ccccc1 ZINC000001858168 347964201 /nfs/dbraw/zinc/96/42/01/347964201.db2.gz YRWBUSQJOVFJFU-UHFFFAOYSA-O 0 1 250.322 0.839 50 30 CCEAMN CN1CCN(C)[C@@H](CNC(=O)C2(O)CCCC2)C1 ZINC000329409536 389162959 /nfs/dbraw/zinc/16/29/59/389162959.db2.gz BFFPJATWYXGULP-NSHDSACASA-N 0 1 255.362 0.494 50 30 CCEAMN CC(=O)C1=C(O)C(=O)N(C)[C@@]12C(=O)Nc1ccccc12 ZINC000006668081 397371775 /nfs/dbraw/zinc/37/17/75/397371775.db2.gz BEFAJALHJNWUOG-CQSZACIVSA-N 0 1 272.260 0.707 50 30 CCEAMN C=CCn1cc2[nH]c(N3CCN(CC)CC3)ncc-2c1=O ZINC000046087112 411640483 /nfs/dbraw/zinc/64/04/83/411640483.db2.gz JXLWVZGYVLMOAQ-UHFFFAOYSA-N 0 1 287.367 0.760 50 30 CCEAMN C#CCNC(=O)N1CCN(C[C@@H](C)O)[C@@H](CC)C1 ZINC000095461015 275383663 /nfs/dbraw/zinc/38/36/63/275383663.db2.gz ZDTFDEMPGPWDOI-NEPJUHHUSA-N 0 1 253.346 0.106 50 30 CCEAMN CCCS(=O)(=O)C(C)=C(O)NC1=NCCS1 ZINC000055126898 520543718 /nfs/dbraw/zinc/54/37/18/520543718.db2.gz FAQPUKQCJCCTBJ-SSDOTTSWSA-N 0 1 264.372 0.419 50 30 CCEAMN C=C(C)CN(CC)C(=O)CN1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000106868074 349733215 /nfs/dbraw/zinc/73/32/15/349733215.db2.gz HWOMCPMAHHYMCZ-CABCVRRESA-N 0 1 297.443 0.798 50 30 CCEAMN C#CCN(C(=O)CN(C)c1ncnc2[nH]cnc21)C1CC1 ZINC000273997622 192396190 /nfs/dbraw/zinc/39/61/90/192396190.db2.gz DJLOHVNJVVRLIR-UHFFFAOYSA-N 0 1 284.323 0.413 50 30 CCEAMN C#CC(C)(C)OC[C@H](O)CN1CCN(CC)CC1 ZINC000023114610 388800913 /nfs/dbraw/zinc/80/09/13/388800913.db2.gz KLBROJINNRGHGG-CYBMUJFWSA-N 0 1 254.374 0.413 50 30 CCEAMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(O)c(O)c2)C1=O ZINC000012343674 388781277 /nfs/dbraw/zinc/78/12/77/388781277.db2.gz WHXHHYBHDFANMS-TWGQIWQCSA-N 0 1 288.259 0.746 50 30 CCEAMN COc1cc([N+](=O)[O-])cc(C=NNC(N)=S)c1O ZINC000036046583 388839100 /nfs/dbraw/zinc/83/91/00/388839100.db2.gz QZRBVIYABAAKHQ-WCIBSUBMSA-N 0 1 270.270 0.887 50 30 CCEAMN C[C@H]1CN(C2CC2)C[C@@H]1NS(=O)(=O)N(C)CCC#N ZINC000079099969 388993665 /nfs/dbraw/zinc/99/36/65/388993665.db2.gz VOIVFIQIEWZCCW-JQWIXIFHSA-N 0 1 286.401 0.149 50 30 CCEAMN C=CCn1c(CNC)nnc1SCCS(C)(=O)=O ZINC000426535491 389672153 /nfs/dbraw/zinc/67/21/53/389672153.db2.gz MPCSQTYAWBBAKF-UHFFFAOYSA-N 0 1 290.414 0.320 50 30 CCEAMN CC(=O)C1=C(O)C(=O)N(C)[C@]12C(=O)Nc1ccccc12 ZINC000006668080 397371667 /nfs/dbraw/zinc/37/16/67/397371667.db2.gz BEFAJALHJNWUOG-AWEZNQCLSA-N 0 1 272.260 0.707 50 30 CCEAMN CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1 ZINC000005239050 170078259 /nfs/dbraw/zinc/07/82/59/170078259.db2.gz QGXTYKLSSNORLD-UHFFFAOYSA-N 0 1 267.310 0.859 50 30 CCEAMN C=CCN1C(=O)NC(=O)C(=CNN2CCCCC2)C1=O ZINC000006780766 170242916 /nfs/dbraw/zinc/24/29/16/170242916.db2.gz IERGMQJAHTURPG-KTKRTIGZSA-N 0 1 278.312 0.966 50 30 CCEAMN C#CC1(OC[C@H](O)CN2CCN(C)CC2)CCCCC1 ZINC000020727318 171270761 /nfs/dbraw/zinc/27/07/61/171270761.db2.gz BYCFTDUNTXBLGX-OAHLLOKOSA-N 0 1 280.412 0.947 50 30 CCEAMN CCCS(=O)(=O)C(C)=C(O)NC1=NCCS1 ZINC000055126896 520543426 /nfs/dbraw/zinc/54/34/26/520543426.db2.gz FAQPUKQCJCCTBJ-ZETCQYMHSA-N 0 1 264.372 0.419 50 30 CCEAMN C[C@@]1(C#N)CCCN(C(=O)[C@@H]2CCCN(CC(N)=O)C2)C1 ZINC000952978999 649613958 /nfs/dbraw/zinc/61/39/58/649613958.db2.gz MOIKCRJMJSJCDG-DOMZBBRYSA-N 0 1 292.383 0.336 50 30 CCEAMN C=CC[C@@]1(CO)CCCN(CC(=O)N2CCOCC2)C1 ZINC000091908348 180284890 /nfs/dbraw/zinc/28/48/90/180284890.db2.gz SFYZYOSGUZEWTB-OAHLLOKOSA-N 0 1 282.384 0.496 50 30 CCEAMN C#C[C@@H](C)NC(=O)N1CCC(CN2CCOCC2)CC1 ZINC000186011944 351471921 /nfs/dbraw/zinc/47/19/21/351471921.db2.gz XITGGSRZLBMPDP-CYBMUJFWSA-N 0 1 279.384 0.762 50 30 CCEAMN CN1C(=O)[C@H]2CN(Cc3ccccc3C#N)C[C@H]2C1=O ZINC000257177210 352548411 /nfs/dbraw/zinc/54/84/11/352548411.db2.gz DMBIJJWIPKTAME-BETUJISGSA-N 0 1 269.304 0.605 50 30 CCEAMN CC[C@H](C)[C@@H](OC)C(=O)N=c1[nH]n(C)cc1C#N ZINC000331149991 354468353 /nfs/dbraw/zinc/46/83/53/354468353.db2.gz HRPNKJFJPCYTIK-WCBMZHEXSA-N 0 1 250.302 0.713 50 30 CCEAMN CN(C)CC#CCNC(=O)c1cn(Cc2ccccc2)nn1 ZINC000585134417 359250517 /nfs/dbraw/zinc/25/05/17/359250517.db2.gz RPYQPTMRXUDUBG-UHFFFAOYSA-N 0 1 297.362 0.621 50 30 CCEAMN O=C(NCCC[NH+]1CCOCC1)/C(=N\[O-])c1ccccc1 ZINC000019849790 388793184 /nfs/dbraw/zinc/79/31/84/388793184.db2.gz IGPVGOMICWRNDZ-VKAVYKQESA-N 0 1 291.351 0.703 50 30 CCEAMN C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CC)CC1 ZINC000022918189 388798598 /nfs/dbraw/zinc/79/85/98/388798598.db2.gz YUEXDUQOHHUHDX-GJZGRUSLSA-N 0 1 268.401 0.803 50 30 CCEAMN C=CCNC(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000069630436 388950682 /nfs/dbraw/zinc/95/06/82/388950682.db2.gz SWOLNMSAKZAYAW-ZDUSSCGKSA-N 0 1 283.416 0.313 50 30 CCEAMN N#CC1C(=O)NC(=S)[C@H](C(N)=O)C12CCCCC2 ZINC000000032868 303166763 /nfs/dbraw/zinc/16/67/63/303166763.db2.gz GUJCEJIFEZCLDD-YUMQZZPRSA-N 0 1 265.338 0.635 50 30 CCEAMN N#C[C@H]1COCCN1C(=O)c1c(O)cccc1F ZINC000187268202 303170289 /nfs/dbraw/zinc/17/02/89/303170289.db2.gz LPYSREAVOBBUJW-QMMMGPOBSA-N 0 1 250.229 0.896 50 30 CCEAMN C#CCN1CCC(C(=O)Nc2nncs2)CC1 ZINC000049376893 518269566 /nfs/dbraw/zinc/26/95/66/518269566.db2.gz PLUVGFWKJMZZFD-UHFFFAOYSA-N 0 1 250.327 0.822 50 30 CCEAMN N#Cc1cc(F)ccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O ZINC000075143828 349023844 /nfs/dbraw/zinc/02/38/44/349023844.db2.gz GSFOWVGICLNZCY-UHFFFAOYSA-N 0 1 290.210 0.916 50 30 CCEAMN C=CCCO[C@@H](C)C(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000076044861 388984738 /nfs/dbraw/zinc/98/47/38/388984738.db2.gz AECVYPRJZKOHSI-CMPLNLGQSA-N 0 1 294.355 0.994 50 30 CCEAMN C[C@H](O)CN1CCN(c2ncccc2C#N)C[C@@H]1C ZINC000229336378 389155720 /nfs/dbraw/zinc/15/57/20/389155720.db2.gz FOPIEQMOGFUDIN-RYUDHWBXSA-N 0 1 260.341 0.845 50 30 CCEAMN CN([C@@H]1CN2CCC1CC2)S(=O)(=O)CCCC#N ZINC000583651708 390303216 /nfs/dbraw/zinc/30/32/16/390303216.db2.gz RPXHASOZWRKCKO-GFCCVEGCSA-N 0 1 271.386 0.646 50 30 CCEAMN C=C(C)CN(CC)C(=O)CN1CCC(C(=O)NC)CC1 ZINC000040479410 174283672 /nfs/dbraw/zinc/28/36/72/174283672.db2.gz UCWRZIKQMXVVAD-UHFFFAOYSA-N 0 1 281.400 0.869 50 30 CCEAMN CN1CCN([C@@H]2CCN(c3nccnc3C#N)C2)CC1 ZINC000670461863 545236597 /nfs/dbraw/zinc/23/65/97/545236597.db2.gz DNZXHQUPNSOZIR-GFCCVEGCSA-N 0 1 272.356 0.174 50 30 CCEAMN CC(=O)C(=CN=c1nccc[nH]1)C(=O)Nc1ncccn1 ZINC000100068258 349655112 /nfs/dbraw/zinc/65/51/12/349655112.db2.gz NFKGANQMUJHPPS-CSKARUKUSA-N 0 1 284.279 0.790 50 30 CCEAMN CCCCNC(=O)C(C#N)c1nc(N)nc(N(C)C)n1 ZINC000089954735 349415728 /nfs/dbraw/zinc/41/57/28/349415728.db2.gz QYTBEWSQPHRSLL-QMMMGPOBSA-N 0 1 277.332 0.043 50 30 CCEAMN CC[C@H](C)[C@H](OC)C(=O)N=c1[nH]n(C)cc1C#N ZINC000331149992 354468448 /nfs/dbraw/zinc/46/84/48/354468448.db2.gz HRPNKJFJPCYTIK-WPRPVWTQSA-N 0 1 250.302 0.713 50 30 CCEAMN COC(=O)[C@@H]1C(=O)C(=CN(C)C)C(=O)CC1(C)C ZINC000004837760 291301575 /nfs/dbraw/zinc/30/15/75/291301575.db2.gz UWIXMVKVNGGLMI-JARNTUPDSA-N 0 1 253.298 0.789 50 30 CCEAMN CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)NCCC#N ZINC000069918993 388952753 /nfs/dbraw/zinc/95/27/53/388952753.db2.gz QAHOKXFIHBUIDF-UONOGXRCSA-N 0 1 292.383 0.492 50 30 CCEAMN Cc1ccc(CN=Nc2nn[nH]n2)c2nsnc21 ZINC000005539376 170110650 /nfs/dbraw/zinc/11/06/50/170110650.db2.gz LSAMRFKJSBNKEK-ONNFQVAWSA-N 0 1 260.286 0.959 50 30 CCEAMN CN1CCO[C@@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)C[C@H]21 ZINC000108501745 277124669 /nfs/dbraw/zinc/12/46/69/277124669.db2.gz CAJSOYYCIIWOGP-ZIAGYGMSSA-N 0 1 288.307 0.986 50 30 CCEAMN C[C@H](C#N)NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000096484824 230381150 /nfs/dbraw/zinc/38/11/50/230381150.db2.gz AQSNAOSHNIWJGC-ZCFIWIBFSA-N 0 1 273.245 0.924 50 30 CCEAMN CN1CCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1 ZINC000022030098 348080729 /nfs/dbraw/zinc/08/07/29/348080729.db2.gz JQCWUEAUGIPBSH-UHFFFAOYSA-N 0 1 297.362 0.667 50 30 CCEAMN N#Cc1ccc(N2CCN(CCC(N)=O)CC2)c(F)c1 ZINC000058330097 348625152 /nfs/dbraw/zinc/62/51/52/348625152.db2.gz LJSRNHWOOOCIPY-UHFFFAOYSA-N 0 1 276.315 0.695 50 30 CCEAMN O=C1NC(=S)NC(=O)C1=NNc1ccc(F)cc1 ZINC000100057648 284867739 /nfs/dbraw/zinc/86/77/39/284867739.db2.gz JLWGGWYFACQGMB-UHFFFAOYSA-N 0 1 266.257 0.125 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000071864380 388958961 /nfs/dbraw/zinc/95/89/61/388958961.db2.gz IUPBQWZCIKAKSG-UPJWGTAASA-N 0 1 269.389 0.064 50 30 CCEAMN C#CCNC(=O)N1CCN(C[C@@H](C)O)[C@H](CC)C1 ZINC000095461014 275383724 /nfs/dbraw/zinc/38/37/24/275383724.db2.gz ZDTFDEMPGPWDOI-VXGBXAGGSA-N 0 1 253.346 0.106 50 30 CCEAMN C=CCNC(=O)[C@@H](C)N1CCN(CCOC)[C@@H](CC)C1 ZINC000106777135 526622667 /nfs/dbraw/zinc/62/26/67/526622667.db2.gz CQUPAWSGUBQKOA-KGLIPLIRSA-N 0 1 283.416 0.720 50 30 CCEAMN COCCCCN1CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000670435451 545234726 /nfs/dbraw/zinc/23/47/26/545234726.db2.gz ZZANSFBFHCQTGR-UHFFFAOYSA-N 0 1 290.371 0.309 50 30 CCEAMN CC(C)(O)C#Cc1ccc(CN2CC[C@H](O)[C@@H](O)C2)s1 ZINC000828895254 821848733 /nfs/dbraw/zinc/84/87/33/821848733.db2.gz PHFFTVOTYQBWBF-KBPBESRZSA-N 0 1 295.404 0.798 50 30 CCEAMN CC1(C)OC(=O)C(=NNc2ccc(O)cc2)C(=O)O1 ZINC000008829126 388765364 /nfs/dbraw/zinc/76/53/64/388765364.db2.gz GZMDXVJHNSPHEP-UHFFFAOYSA-N 0 1 264.237 0.996 50 30 CCEAMN C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@H]2C1 ZINC000328943633 389146357 /nfs/dbraw/zinc/14/63/57/389146357.db2.gz ULENCCSLBKCXHX-NWDGAFQWSA-N 0 1 299.396 0.025 50 30 CCEAMN CN1CC[C@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@H]2C1 ZINC000328943633 389146359 /nfs/dbraw/zinc/14/63/59/389146359.db2.gz ULENCCSLBKCXHX-NWDGAFQWSA-N 0 1 299.396 0.025 50 30 CCEAMN CN1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@@H]2C1 ZINC000551938061 286138224 /nfs/dbraw/zinc/13/82/24/286138224.db2.gz AXNQQWKLJLFUDN-KGLIPLIRSA-N 0 1 286.335 0.498 50 30 CCEAMN COc1cc(CN=Nc2nn[nH]n2)cc(OC)c1OC ZINC000005173625 170073459 /nfs/dbraw/zinc/07/34/59/170073459.db2.gz TUIZDBKFLXONPU-WUXMJOGZSA-N 0 1 278.272 0.672 50 30 CCEAMN C=CCN1C(=O)NC(=O)C(=C(CC)NC2CC2)C1=O ZINC000005817485 170142787 /nfs/dbraw/zinc/14/27/87/170142787.db2.gz WWBAVUKFTZUPTN-MDZDMXLPSA-N 0 1 263.297 0.667 50 30 CCEAMN C#CCOC[C@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000020707131 171270030 /nfs/dbraw/zinc/27/00/30/171270030.db2.gz DYKZQWYXUCTRQP-QGZVFWFLSA-N 0 1 288.391 0.815 50 30 CCEAMN C[C@H]1CN(C)CCN1CC(=O)N(CCC#N)CCC#N ZINC000089938915 300213555 /nfs/dbraw/zinc/21/35/55/300213555.db2.gz KTMLBGITZCDRIQ-ZDUSSCGKSA-N 0 1 277.372 0.278 50 30 CCEAMN N#Cc1cc([N+](=O)[O-])ccc1N1CC(O)(c2c[nH]nn2)C1 ZINC000952876104 841579714 /nfs/dbraw/zinc/57/97/14/841579714.db2.gz WTEXCSKLDPZGJT-UHFFFAOYSA-N 0 1 286.251 0.292 50 30 CCEAMN C#CCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000002993174 347975903 /nfs/dbraw/zinc/97/59/03/347975903.db2.gz BZZHWQUNGVUTNX-UHFFFAOYSA-N 0 1 270.244 0.448 50 30 CCEAMN N#C[C@H]1C(=O)NC(N)=C(C(N)=S)[C@H]1c1ccccc1F ZINC000137092667 350432828 /nfs/dbraw/zinc/43/28/28/350432828.db2.gz FJDQPUGQZONGSI-APPZFPTMSA-N 0 1 290.323 0.635 50 30 CCEAMN N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1ccncc1)C2 ZINC000225680617 352010687 /nfs/dbraw/zinc/01/06/87/352010687.db2.gz OZLFQEMQUQSDRY-UHFFFAOYSA-N 0 1 280.287 0.840 50 30 CCEAMN COc1ccccc1NN=C1C(=O)NC(=S)NC1=O ZINC000005817968 170143408 /nfs/dbraw/zinc/14/34/08/170143408.db2.gz BCNQQTUCDMLXMY-UHFFFAOYSA-N 0 1 278.293 0.834 50 30 CCEAMN N#CC1(NC(=O)CSc2nc(N)cc(N)n2)CCCC1 ZINC000006587483 170216816 /nfs/dbraw/zinc/21/68/16/170216816.db2.gz AHGSPXSMKATTMJ-UHFFFAOYSA-N 0 1 292.368 0.686 50 30 CCEAMN C=CCNC(=O)c1c(=O)[nH]c2nc3ccccc3[nH]c1-2 ZINC000102875287 275747401 /nfs/dbraw/zinc/74/74/01/275747401.db2.gz JOZLRVDPIMDJPM-SNVBAGLBSA-N 0 1 268.276 0.968 50 30 CCEAMN C#CCNC(=O)NCCCN1C[C@@H](C)O[C@@H](C)C1 ZINC000193120534 527011464 /nfs/dbraw/zinc/01/14/64/527011464.db2.gz MQUUXXVCOUTHNG-TXEJJXNPSA-N 0 1 253.346 0.418 50 30 CCEAMN CC(C)(O)C#Cc1ccc(CN2C[C@@H](O)[C@H](O)C2)s1 ZINC000828866666 821838792 /nfs/dbraw/zinc/83/87/92/821838792.db2.gz IKWBKUPBBAYKJB-CHWSQXEVSA-N 0 1 281.377 0.408 50 30 CCEAMN CCc1nc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n[nH]1 ZINC000097098686 349627985 /nfs/dbraw/zinc/62/79/85/349627985.db2.gz RUJNJOVKXQUDJV-UHFFFAOYSA-N 0 1 274.240 0.357 50 30 CCEAMN CCCCCCCn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000002250661 347965780 /nfs/dbraw/zinc/96/57/80/347965780.db2.gz HPHDTDFAFMPBMF-UHFFFAOYSA-N 0 1 294.359 0.679 50 30 CCEAMN Cc1nc(CN(C)S(=O)(=O)c2cccc(C#N)c2)n[nH]1 ZINC000075496600 349035279 /nfs/dbraw/zinc/03/52/79/349035279.db2.gz BXGFEIUYHJRDGB-UHFFFAOYSA-N 0 1 291.336 0.806 50 30 CCEAMN C=CCNC(=O)[C@@H](C)N1CCN(CCOC)[C@H](CC)C1 ZINC000247021393 352393718 /nfs/dbraw/zinc/39/37/18/352393718.db2.gz CQUPAWSGUBQKOA-ZIAGYGMSSA-N 0 1 283.416 0.720 50 30 CCEAMN N#Cc1ccnc(N2CCN(Cc3nnc[nH]3)CC2)c1 ZINC000593509753 360102986 /nfs/dbraw/zinc/10/29/86/360102986.db2.gz ZRWUITYEJSSGJB-UHFFFAOYSA-N 0 1 269.312 0.394 50 30 CCEAMN COc1ccccc1/C=C1/C(=O)NC(=O)N/C1=N\N ZINC000025559199 388815850 /nfs/dbraw/zinc/81/58/50/388815850.db2.gz YTXQPISFTOYXBB-SOFGYWHQSA-N 0 1 260.253 0.190 50 30 CCEAMN C=CCNC(=O)C1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000009060081 534856078 /nfs/dbraw/zinc/85/60/78/534856078.db2.gz KZPXMWGTSPXWTD-UHFFFAOYSA-N 0 1 286.339 0.872 50 30 CCEAMN C=CCC(O)(CC=C)CNC(=O)CN1CCN(CC)CC1 ZINC000670444724 545235674 /nfs/dbraw/zinc/23/56/74/545235674.db2.gz RBVLUCSPTITBTM-UHFFFAOYSA-N 0 1 295.427 0.623 50 30 CCEAMN C#CC1CCN(C(=O)CN(C)c2ncnc3[nH]cnc32)CC1 ZINC000585089720 839593274 /nfs/dbraw/zinc/59/32/74/839593274.db2.gz WEFUEPCKLZQOAU-UHFFFAOYSA-N 0 1 298.350 0.661 50 30 CCEAMN CCCN1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@H](O)C1 ZINC000097394434 349639800 /nfs/dbraw/zinc/63/98/00/349639800.db2.gz ITVGAJLNBKNIRM-GFCCVEGCSA-N 0 1 276.340 0.415 50 30 CCEAMN C=CCN1CCC[C@H]1C(=O)NCCc1nc(N)cc(=O)[nH]1 ZINC000584889045 359229372 /nfs/dbraw/zinc/22/93/72/359229372.db2.gz SYPFGPMINBMJGU-JTQLQIEISA-N 0 1 291.355 0.074 50 30 CCEAMN Cc1nnc(SCC(=O)N=C2NCCS2)[nH]1 ZINC000048513827 388893681 /nfs/dbraw/zinc/89/36/81/388893681.db2.gz QCQWYPREJMWKGA-UHFFFAOYSA-N 0 1 257.344 0.424 50 30 CCEAMN Cc1n[nH]c(SCC(=O)N=C2NCCS2)n1 ZINC000048513827 388893685 /nfs/dbraw/zinc/89/36/85/388893685.db2.gz QCQWYPREJMWKGA-UHFFFAOYSA-N 0 1 257.344 0.424 50 30 CCEAMN C#CCNC(=O)N1CCN(C[C@H](C)O)[C@H](CC)C1 ZINC000108163207 275383696 /nfs/dbraw/zinc/38/36/96/275383696.db2.gz ZDTFDEMPGPWDOI-NWDGAFQWSA-N 0 1 253.346 0.106 50 30 CCEAMN N#Cc1nccnc1N[C@H]1COC[C@@H]1N1CCCC1 ZINC000534636222 328333649 /nfs/dbraw/zinc/33/36/49/328333649.db2.gz QBNDQZOXYVNWQW-RYUDHWBXSA-N 0 1 259.313 0.623 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1ccnn1C ZINC000534675228 328347838 /nfs/dbraw/zinc/34/78/38/328347838.db2.gz GWDQKOLXNPNHEO-UHFFFAOYSA-N 0 1 264.358 0.949 50 30 CCEAMN C=CCNC(=O)C[N@@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC000043585544 948889558 /nfs/dbraw/zinc/88/95/58/948889558.db2.gz MXSKABLGHLARPS-LLVKDONJSA-N 0 1 254.330 0.865 50 30 CCEAMN N#CCC[C@H](C#N)CNC[C@H]1CN(C2CC2)CCO1 ZINC000106789272 349732453 /nfs/dbraw/zinc/73/24/53/349732453.db2.gz WMIKIGFEUPGWAW-OCCSQVGLSA-N 0 1 262.357 0.883 50 30 CCEAMN NC(=O)C(=NNc1cc(Cl)ccc1Cl)C(N)=O ZINC000004477551 347995189 /nfs/dbraw/zinc/99/51/89/347995189.db2.gz CJQWOBXIUAEVEI-UHFFFAOYSA-N 0 1 275.095 0.732 50 30 CCEAMN CN1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@H]1C(=O)[O-] ZINC000106696095 186132688 /nfs/dbraw/zinc/13/26/88/186132688.db2.gz MOQRJCXKUNGELQ-ZDUSSCGKSA-N 0 1 294.376 0.293 50 30 CCEAMN CN1CC[N@@H+](Cc2cc(C#CCO)cs2)C[C@H]1C(=O)[O-] ZINC000106696095 186132690 /nfs/dbraw/zinc/13/26/90/186132690.db2.gz MOQRJCXKUNGELQ-ZDUSSCGKSA-N 0 1 294.376 0.293 50 30 CCEAMN COC(=O)[C@H]1C(=O)C(=CN(C)C)C(=O)CC1(C)C ZINC000004837759 388760154 /nfs/dbraw/zinc/76/01/54/388760154.db2.gz UWIXMVKVNGGLMI-QROSGCPLSA-N 0 1 253.298 0.789 50 30 CCEAMN C=CCNCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000005377358 170090881 /nfs/dbraw/zinc/09/08/81/170090881.db2.gz HOJNRQPNWRTVSA-UHFFFAOYSA-N 0 1 269.326 0.048 50 30 CCEAMN Nc1[nH+]c(/C(=N\[O-])C(=O)NC[C@@H]2CCCO2)cs1 ZINC000006719078 170232037 /nfs/dbraw/zinc/23/20/37/170232037.db2.gz XUSQFZAXCUNUGJ-CNLWGVGKSA-N 0 1 270.314 0.199 50 30 CCEAMN C#CCN(CCCN1CCCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000161790776 329528464 /nfs/dbraw/zinc/52/84/64/329528464.db2.gz CDCRINMHBJHJLT-OAHLLOKOSA-N 0 1 298.452 0.985 50 30 CCEAMN C#CCN1CCC(C(=O)N2CC(=O)Nc3cnccc32)CC1 ZINC000095402753 349608100 /nfs/dbraw/zinc/60/81/00/349608100.db2.gz GMSALHXGFDLGLI-UHFFFAOYSA-N 0 1 298.346 0.712 50 30 CCEAMN CN(C)CC#CCNC(=O)COc1ccc(F)cc1 ZINC000075164307 349025476 /nfs/dbraw/zinc/02/54/76/349025476.db2.gz ABOYZQPMFHDALT-UHFFFAOYSA-N 0 1 264.300 0.886 50 30 CCEAMN Cc1cc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)n[nH]1 ZINC000253392436 352531677 /nfs/dbraw/zinc/53/16/77/352531677.db2.gz WBUBDIPXPIQSAG-UHFFFAOYSA-N 0 1 296.334 0.947 50 30 CCEAMN CC[C@@H](CO)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000266192773 352688873 /nfs/dbraw/zinc/68/88/73/352688873.db2.gz GQRDSACJIOSBPS-ZDUSSCGKSA-N 0 1 260.341 0.846 50 30 CCEAMN C=CCNC(=O)CN1CCC[C@@H]1[C@H]1CCCN1C(C)=O ZINC000069947768 388952667 /nfs/dbraw/zinc/95/26/67/388952667.db2.gz KGQDBZAWEKILFY-ZIAGYGMSSA-N 0 1 279.384 0.764 50 30 CCEAMN C[C@H](O)CN1CCN(c2ncccc2C#N)C[C@H]1C ZINC000106839963 389094105 /nfs/dbraw/zinc/09/41/05/389094105.db2.gz FOPIEQMOGFUDIN-NEPJUHHUSA-N 0 1 260.341 0.845 50 30 CCEAMN CC(=O)Nc1cc(C(=O)Cn2cnc(C#N)n2)ccc1O ZINC000014144345 264248188 /nfs/dbraw/zinc/24/81/88/264248188.db2.gz UCAYMKWCWWRFSP-UHFFFAOYSA-N 0 1 285.263 0.697 50 30 CCEAMN CN1CCN([C@@H]2CCN(c3cc(C#N)ccn3)C2)CC1 ZINC000670441495 545235279 /nfs/dbraw/zinc/23/52/79/545235279.db2.gz HMGZGXPNBRUZPW-CQSZACIVSA-N 0 1 271.368 0.779 50 30 CCEAMN COc1cc(C=NN2CCOCC2)cc([N+](=O)[O-])c1O ZINC000254804530 649910638 /nfs/dbraw/zinc/91/06/38/649910638.db2.gz UJMLPPHBSZPDJV-UHFFFAOYSA-N 0 1 281.268 0.975 50 30 CCEAMN N#Cc1cnn(CCOC(=O)c2ccn3cncc3c2)c1N ZINC000095463432 349613591 /nfs/dbraw/zinc/61/35/91/349613591.db2.gz SJSZAKWJBRWYIU-UHFFFAOYSA-N 0 1 296.290 0.842 50 30 CCEAMN COc1ccc([N+](=O)[O-])cc1NN=C(C(C)=O)C(N)=O ZINC000000587975 347950424 /nfs/dbraw/zinc/95/04/24/347950424.db2.gz SUDKKBNIXBIWQB-UVTDQMKNSA-N 0 1 280.240 0.446 50 30 CCEAMN C#CCNC(=O)CN1C[C@H](C(=O)NCCCC)CC[C@H]1C ZINC000058196450 348622651 /nfs/dbraw/zinc/62/26/51/348622651.db2.gz QABVMZUQTQJJAK-ZIAGYGMSSA-N 0 1 293.411 0.753 50 30 CCEAMN N#Cc1ccc(N2CCN(Cc3cnc[nH]3)C[C@@H](O)C2)nc1 ZINC000217199114 351945860 /nfs/dbraw/zinc/94/58/60/351945860.db2.gz ZZNDJODRZXPALH-CQSZACIVSA-N 0 1 298.350 0.359 50 30 CCEAMN CC[C@@H](C)[C@@H](OC)C(=O)N=c1[nH]n(C)cc1C#N ZINC000331149989 354468435 /nfs/dbraw/zinc/46/84/35/354468435.db2.gz HRPNKJFJPCYTIK-PSASIEDQSA-N 0 1 250.302 0.713 50 30 CCEAMN C=C(C)C(=O)OCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000005158206 388762624 /nfs/dbraw/zinc/76/26/24/388762624.db2.gz ZSZRUEAFVQITHH-UHFFFAOYSA-O 0 1 296.280 0.946 50 30 CCEAMN CN1CCO[C@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)C[C@H]21 ZINC000230143532 389158280 /nfs/dbraw/zinc/15/82/80/389158280.db2.gz CAJSOYYCIIWOGP-KGLIPLIRSA-N 0 1 288.307 0.986 50 30 CCEAMN O=C(C#Cc1ccc2c(c1)OCO2)NCCN1CC=CC1 ZINC000101662845 397403996 /nfs/dbraw/zinc/40/39/96/397403996.db2.gz WZDQXHRHTOSQCJ-UHFFFAOYSA-N 0 1 284.315 0.755 50 30 CCEAMN C=CCNC(=O)c1c(=O)[nH]c2nc3ccccc3[nH]c1-2 ZINC000003259746 275747391 /nfs/dbraw/zinc/74/73/91/275747391.db2.gz JOZLRVDPIMDJPM-JTQLQIEISA-N 0 1 268.276 0.968 50 30 CCEAMN N#Cc1cnc(N2CCC(c3nc[nH]n3)CC2)nc1N ZINC000826799250 821671976 /nfs/dbraw/zinc/67/19/76/821671976.db2.gz ZTMHYEAULUIADX-UHFFFAOYSA-N 0 1 270.300 0.263 50 30 CCEAMN C=CCNC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000095964246 185044829 /nfs/dbraw/zinc/04/48/29/185044829.db2.gz QUDXMZCGTIWFGP-VIFPVBQESA-N 0 1 251.290 0.382 50 30 CCEAMN C[C@@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@H]1C ZINC000071859495 348912282 /nfs/dbraw/zinc/91/22/82/348912282.db2.gz ZWXDZNVNCNWGOJ-VXGBXAGGSA-N 0 1 260.341 0.845 50 30 CCEAMN CN1CCc2nc3sc(SCC#N)nn3c(=O)c2C1 ZINC000015414118 388789037 /nfs/dbraw/zinc/78/90/37/388789037.db2.gz MEPCGWAOIHLFEW-UHFFFAOYSA-N 0 1 293.377 0.755 50 30 CCEAMN CN([C@H]1CN2CCC1CC2)S(=O)(=O)CCCC#N ZINC000583651711 390303171 /nfs/dbraw/zinc/30/31/71/390303171.db2.gz RPXHASOZWRKCKO-LBPRGKRZSA-N 0 1 271.386 0.646 50 30 CCEAMN Nn1cnnc1NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000012428260 170488044 /nfs/dbraw/zinc/48/80/44/170488044.db2.gz ROMYPADPDOVCQK-KGVSQERTSA-N 0 1 291.227 0.075 50 30 CCEAMN C=CCn1c(CN)nnc1SCc1nncn1C ZINC000534656053 328339795 /nfs/dbraw/zinc/33/97/95/328339795.db2.gz ICEJEKFFSWOPIF-UHFFFAOYSA-N 0 1 265.346 0.344 50 30 CCEAMN C[C@]1(C#N)CCCN(CC(=O)N2CCNCC2)C1 ZINC000670448189 545235464 /nfs/dbraw/zinc/23/54/64/545235464.db2.gz PVWBGJFINVOSER-CYBMUJFWSA-N 0 1 250.346 0.044 50 30 CCEAMN N#CCN1CCN(C(=O)[C@@H]2CCCc3[nH]ncc32)CC1 ZINC000095411761 349609349 /nfs/dbraw/zinc/60/93/49/349609349.db2.gz MIYQPPXLVFABRC-LLVKDONJSA-N 0 1 273.340 0.497 50 30 CCEAMN Cc1nc(CN2CCN(c3nccnc3C#N)CC2)n[nH]1 ZINC000097033578 349624320 /nfs/dbraw/zinc/62/43/20/349624320.db2.gz OOPFXEALNLBNPJ-UHFFFAOYSA-N 0 1 284.327 0.097 50 30 CCEAMN NC(=O)c1ccc[n+](CC(=O)c2ccc([O-])cc2O)c1 ZINC000001958117 347963643 /nfs/dbraw/zinc/96/36/43/347963643.db2.gz WCTGHMAZCCTBGV-UHFFFAOYSA-O 0 1 273.268 0.367 50 30 biogenic CCEAMN N#Cc1ccccc1OCCN1CCN(CCO)CC1 ZINC000033359707 348145738 /nfs/dbraw/zinc/14/57/38/348145738.db2.gz WPEYOAPBKJQCIF-UHFFFAOYSA-N 0 1 275.352 0.547 50 30 CCEAMN C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(CC)CC1 ZINC000022918181 388798752 /nfs/dbraw/zinc/79/87/52/388798752.db2.gz YUEXDUQOHHUHDX-LSDHHAIUSA-N 0 1 268.401 0.803 50 30 CCEAMN N#Cc1ccc(OCCN2CCN(CCO)CC2)cc1 ZINC000022943188 388798920 /nfs/dbraw/zinc/79/89/20/388798920.db2.gz AATAKQVQEBOOLI-UHFFFAOYSA-N 0 1 275.352 0.547 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(CCOC)[C@H](CC)C1 ZINC000069840361 388951803 /nfs/dbraw/zinc/95/18/03/388951803.db2.gz CQUPAWSGUBQKOA-UONOGXRCSA-N 0 1 283.416 0.720 50 30 CCEAMN Cn1c(N)c(C=NNc2ccccc2)c(=O)n(C)c1=O ZINC000005669932 170125842 /nfs/dbraw/zinc/12/58/42/170125842.db2.gz UAAAKQZNOOGLQY-OVCLIPMQSA-N 0 1 273.296 0.112 50 30 CCEAMN CN1CCO[C@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)C[C@@H]21 ZINC000097145130 277131462 /nfs/dbraw/zinc/13/14/62/277131462.db2.gz CAJSOYYCIIWOGP-KBPBESRZSA-N 0 1 288.307 0.986 50 30 CCEAMN C=CCN1C(=O)NC(=O)/C(=C\c2cccn2C)C1=O ZINC000015769819 348043343 /nfs/dbraw/zinc/04/33/43/348043343.db2.gz QIUXKGAQDNVCKQ-CSKARUKUSA-N 0 1 259.265 0.673 50 30 CCEAMN N#Cc1cccc(OCCN2CCN(CCO)CC2)c1 ZINC000036231447 348161723 /nfs/dbraw/zinc/16/17/23/348161723.db2.gz FBAISWVKAZBEKX-UHFFFAOYSA-N 0 1 275.352 0.547 50 30 CCEAMN CN(C)C(=O)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1CO ZINC000257178916 352548050 /nfs/dbraw/zinc/54/80/50/352548050.db2.gz CDZFPFCDBXFZNW-LSDHHAIUSA-N 0 1 287.363 0.687 50 30 CCEAMN C[C@@H]1CN(C)CCN1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000252512210 352518411 /nfs/dbraw/zinc/51/84/11/352518411.db2.gz OCFHJFPRHUPEAQ-BXUZGUMPSA-N 0 1 264.373 0.431 50 30 CCEAMN Cc1[nH]c(CN2C[C@H](CO)C[C@H](CO)C2)cc1C#N ZINC000584887060 359226860 /nfs/dbraw/zinc/22/68/60/359226860.db2.gz CHKDANLERSVDQP-TXEJJXNPSA-N 0 1 263.341 0.618 50 30 CCEAMN C=CCNC(=O)[C@H](C)N1CCN(CCOC)[C@@H](CC)C1 ZINC000069840362 388951369 /nfs/dbraw/zinc/95/13/69/388951369.db2.gz CQUPAWSGUBQKOA-KBPBESRZSA-N 0 1 283.416 0.720 50 30 CCEAMN CN1CCN([C@H]2CCN(c3cc(C#N)ccn3)C2)CC1 ZINC000670441494 545235324 /nfs/dbraw/zinc/23/53/24/545235324.db2.gz HMGZGXPNBRUZPW-AWEZNQCLSA-N 0 1 271.368 0.779 50 30 CCEAMN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1Cc1cc(C#CCO)cs1 ZINC000828644612 821801214 /nfs/dbraw/zinc/80/12/14/821801214.db2.gz LSOIEOXQNAGERN-PWSUYJOCSA-N 0 1 281.333 0.112 50 30 CCEAMN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+]1Cc1cc(C#CCO)cs1 ZINC000828644612 821801223 /nfs/dbraw/zinc/80/12/23/821801223.db2.gz LSOIEOXQNAGERN-PWSUYJOCSA-N 0 1 281.333 0.112 50 30 CCEAMN