smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O ZINC000113416397 208307148 /nfs/dbraw/zinc/30/71/48/208307148.db2.gz SYFHGIINEMVSNV-VXGBXAGGSA-N -1 2 355.402 0.424 20 30 FCEDLM CC[N@H+]1CCC[C@H]1CN1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O ZINC000113416401 208307526 /nfs/dbraw/zinc/30/75/26/208307526.db2.gz SYFHGIINEMVSNV-NEPJUHHUSA-N -1 2 355.402 0.424 20 30 FCEDLM Cn1ccnc1C(=O)C(C#N)=C([O-])c1cc(C(N)=O)n(-c2ccccc2)n1 ZINC000770861854 1200500086 /nfs/dbraw/zinc/50/00/86/1200500086.db2.gz GNOFHCRTYNEMCQ-GFCCVEGCSA-N -1 2 362.349 0.910 20 30 FCEDLM N#CCc1ccc(NC(=C(F)C(=O)[O-])c2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC001608188891 1288788064 /nfs/dbraw/zinc/78/80/64/1288788064.db2.gz YVKICDGQHOYVKZ-JTQLQIEISA-N -1 2 362.342 0.372 20 30 FCEDLM N#Cc1cncc(S(=O)(=O)Nc2ccc(S(=O)(=O)CCO)cc2)c1 ZINC000580683074 491741423 /nfs/dbraw/zinc/74/14/23/491741423.db2.gz NUWZMSCDDDIGPW-UHFFFAOYSA-N -1 2 367.408 0.520 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NC3CN(C(=O)[O-])C3)cc2[nH]c1=S ZINC000738503575 604747572 /nfs/dbraw/zinc/74/75/72/604747572.db2.gz SONHBQIGDVDOFT-UHFFFAOYSA-N -1 2 360.395 0.963 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)N[C@H](COC)C(=O)[O-])cc2[nH]c1=S ZINC000833380621 605414081 /nfs/dbraw/zinc/41/40/81/605414081.db2.gz LGZXYSSWVOUDEL-GFCCVEGCSA-N -1 2 363.395 0.701 20 30 FCEDLM CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259223585 858249147 /nfs/dbraw/zinc/24/91/47/858249147.db2.gz FQFKKSXLJPFGJQ-SECBINFHSA-N -1 2 364.738 0.911 20 30 FCEDLM C[C@@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC001087135883 1169895151 /nfs/dbraw/zinc/89/51/51/1169895151.db2.gz COOMPPUIUGMSPS-IPYPFGDCSA-N -1 2 356.430 0.899 20 30 FCEDLM C[C@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC001087135884 1169895249 /nfs/dbraw/zinc/89/52/49/1169895249.db2.gz COOMPPUIUGMSPS-NFAWXSAZSA-N -1 2 356.430 0.899 20 30 FCEDLM C=CC[NH+]1CC2(C1)C[C@H](NC(=O)c1cc(-c3nn[nH]n3)c[nH]1)c1nccn12 ZINC001602862050 1287138812 /nfs/dbraw/zinc/13/88/12/1287138812.db2.gz AKQUHCJCQPSKTF-ZDUSSCGKSA-N -1 2 365.401 0.463 20 30 FCEDLM CC(C)(C)C#CC(=O)N[C@@H]1C[N@@H+](CCCNC(=O)C(F)(F)F)C[C@H]1O ZINC001192870997 852304386 /nfs/dbraw/zinc/30/43/86/852304386.db2.gz ISXPKTYVARBDDD-VXGBXAGGSA-N -1 2 363.380 0.266 20 30 FCEDLM N#Cc1ncccc1S(=O)(=O)N[C@H]1CCCC[C@H]1[NH+]1CCOCC1 ZINC000372991452 489659270 /nfs/dbraw/zinc/65/92/70/489659270.db2.gz FTVWVAFEKCSTQG-DZGCQCFKSA-N -1 2 350.444 0.875 20 30 FCEDLM N#Cc1ccc([C@H](OC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C(=O)[O-])cc1 ZINC000739114611 600618074 /nfs/dbraw/zinc/61/80/74/600618074.db2.gz IZEKBIXKVMYULB-ZDUSSCGKSA-N -1 2 353.294 0.312 20 30 FCEDLM Cc1csc(C(C#N)C(=O)CSc2n[n-]c3nc(=O)c(C)nn32)n1 ZINC000734234978 666957684 /nfs/dbraw/zinc/95/76/84/666957684.db2.gz HJKZAUCYEVXMFM-MRVPVSSYSA-N -1 2 361.412 0.855 20 30 FCEDLM C=CCS(=O)(=O)[N-]C(=O)CCc1c(C)[nH]c(=O)c(-c2nn[nH]n2)c1C ZINC000823932068 669366693 /nfs/dbraw/zinc/36/66/93/669366693.db2.gz MXGSXQZDLIHPAP-UHFFFAOYSA-N -1 2 366.403 0.149 20 30 FCEDLM Cc1ccc2c(c1)C(=O)N(CC(=O)C(C#N)=C([O-])c1nccn1C)C2=O ZINC000770868493 1200499506 /nfs/dbraw/zinc/49/95/06/1200499506.db2.gz KXWCCQPHTPLSBA-CYBMUJFWSA-N -1 2 350.334 0.916 20 30 FCEDLM Cn1ccnc1C([O-])=C(C#N)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000770866551 1200500377 /nfs/dbraw/zinc/50/03/77/1200500377.db2.gz SXHMTJQUECDCEW-ZDUSSCGKSA-N -1 2 350.334 0.998 20 30 FCEDLM C[C@@H](C#N)C(=O)N[C@@H]1C[N@@H+](Cc2cc(=O)[nH]c(-c3ccccc3)n2)C[C@H]1O ZINC001191872017 1207811302 /nfs/dbraw/zinc/81/13/02/1207811302.db2.gz BGYNDRKTEIAARN-APHBMKBZSA-N -1 2 367.409 0.670 20 30 FCEDLM N#Cc1nc(NC(=O)CSc2n[nH]c(=S)s2)[n-]c1-c1nn[nH]n1 ZINC001606355440 1288269931 /nfs/dbraw/zinc/26/99/31/1288269931.db2.gz BTGYSESIHWZLCD-UHFFFAOYSA-N -1 2 366.417 0.332 20 30 FCEDLM N#Cc1c[nH]c(=O)n(CC(=O)Nc2sc3c(c2C(=O)[O-])CCCC3)c1=O ZINC001610624132 1289532165 /nfs/dbraw/zinc/53/21/65/1289532165.db2.gz KGDHOFOQARQCAV-UHFFFAOYSA-N -1 2 374.378 0.685 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NCc3n[nH]c(=O)[n-]3)cc2[nH]c1=S ZINC000748006942 836277384 /nfs/dbraw/zinc/27/73/84/836277384.db2.gz SUDDMSIOYTWFJE-UHFFFAOYSA-N -1 2 358.383 0.625 20 30 FCEDLM CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(OCC)c(C(=O)[O-])c1 ZINC001192665172 852272063 /nfs/dbraw/zinc/27/20/63/852272063.db2.gz ZECOJDSXINOUIV-NSHDSACASA-N -1 2 356.356 0.517 20 30 FCEDLM C=C(Cl)C[N@@H+](C)C[C@H](O)CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573296156 947041602 /nfs/dbraw/zinc/04/16/02/947041602.db2.gz ZWKGYDMMNOKYNH-JTQLQIEISA-N -1 2 353.814 0.312 20 30 FCEDLM C[C@@H](c1cccnc1)[NH+]1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC1 ZINC001575514171 949164498 /nfs/dbraw/zinc/16/44/98/949164498.db2.gz BHRDGNGNIJFGBL-LBPRGKRZSA-N -1 2 362.401 0.807 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)N3CC(O)(C(=O)[O-])C3)cc2[nH]c1=S ZINC001588905030 984534789 /nfs/dbraw/zinc/53/47/89/984534789.db2.gz NDLQWVAFASMBCP-UHFFFAOYSA-N -1 2 361.379 0.143 20 30 FCEDLM CCOc1ccc(C[C@@H](CNc2[nH]c(=O)n(C)c(=O)c2C#N)C(=O)[O-])cc1 ZINC001597095501 986691538 /nfs/dbraw/zinc/69/15/38/986691538.db2.gz FQUZQXKWVFWEQD-LBPRGKRZSA-N -1 2 372.381 0.699 20 30 FCEDLM CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1 ZINC000816015064 669935388 /nfs/dbraw/zinc/93/53/88/669935388.db2.gz XGDULQZNOLPUMQ-QMMMGPOBSA-N -1 2 355.338 0.439 20 30 FCEDLM C#CC[N@@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)c2cc(=O)n3[nH]cnc3n2)C1 ZINC001086619758 1201283465 /nfs/dbraw/zinc/28/34/65/1201283465.db2.gz GQPVXJHGTRBQBV-GOEBONIOSA-N -1 2 362.393 0.249 20 30 FCEDLM N#CC1(C(=O)[O-])CC[NH+]([C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)CC1 ZINC001601053109 1286623621 /nfs/dbraw/zinc/62/36/21/1286623621.db2.gz OSQYYAUKAMYWKG-ZDUSSCGKSA-N -1 2 371.349 0.707 20 30 FCEDLM N#Cc1cccc([C@H](OC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C(=O)[O-])c1 ZINC001601118152 1286640008 /nfs/dbraw/zinc/64/00/08/1286640008.db2.gz UFYBYGQAGAKHSW-ZDUSSCGKSA-N -1 2 353.294 0.312 20 30 FCEDLM N#CCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cn1 ZINC000751145285 836469166 /nfs/dbraw/zinc/46/91/66/836469166.db2.gz JGRBHMVBFPTISX-UHFFFAOYSA-N -1 2 351.300 0.814 20 30 FCEDLM Cn1c(=O)[nH]c(N2C[C@@H](c3ccc(Cl)cc3)[C@H](C(=O)[O-])C2)c(C#N)c1=O ZINC001608075366 1288764669 /nfs/dbraw/zinc/76/46/69/1288764669.db2.gz AISGARGGRXPSAM-QWHCGFSZSA-N -1 2 374.784 0.903 20 30 FCEDLM N#CCn1cc(NS(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cn1 ZINC000747406732 836239654 /nfs/dbraw/zinc/23/96/54/836239654.db2.gz JCNSAIDPVVEPKX-UHFFFAOYSA-N -1 2 364.339 0.677 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NC[C@H](O)CC(=O)[O-])cc2[nH]c1=S ZINC001573379108 963104743 /nfs/dbraw/zinc/10/47/43/963104743.db2.gz UCUTYQMKEKVYSY-SNVBAGLBSA-N -1 2 363.395 0.437 20 30 FCEDLM Cc1cc(C)n(N=Cc2ccccc2OCC(=O)[O-])c(=O)c1-c1nn[nH]n1 ZINC000737255713 598233593 /nfs/dbraw/zinc/23/35/93/598233593.db2.gz DHTJKUQOKBQDKY-UHFFFAOYSA-N -1 2 368.353 0.991 20 30 FCEDLM N#Cc1cc(C(=O)N[C@@H]2C[N@H+](Cc3cc(=O)[nH]c(C4CC4)n3)C[C@@H]2O)c[nH]1 ZINC001083418645 1189863709 /nfs/dbraw/zinc/86/37/09/1189863709.db2.gz SVQIAPDUFGBQBB-CABCVRRESA-N -1 2 368.397 0.234 20 30 FCEDLM Cn1ccnc1C([O-])=C(C#N)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000770865915 1200500472 /nfs/dbraw/zinc/50/04/72/1200500472.db2.gz JDKDVQJOHJEMQZ-LLVKDONJSA-N -1 2 357.370 0.566 20 30 FCEDLM C[C@@]1([N-]C(=O)C(F)(F)F)CC[N@H+](Cc2cc(=O)n3[n-]cc(C#N)c3n2)C1 ZINC001308023510 1263207052 /nfs/dbraw/zinc/20/70/52/1263207052.db2.gz ZCWSUVVQHALCLR-CQSZACIVSA-N -1 2 368.319 0.949 20 30 FCEDLM C[C@@]1([N-]C(=O)C(F)(F)F)CC[N@@H+](Cc2cc(=O)n3[n-]cc(C#N)c3n2)C1 ZINC001308023510 1263207062 /nfs/dbraw/zinc/20/70/62/1263207062.db2.gz ZCWSUVVQHALCLR-CQSZACIVSA-N -1 2 368.319 0.949 20 30 FCEDLM Cc1nnc(NN=C2CCCc3c2c[nH]c(=O)c3-c2nn[nH]n2)[n-]c1=O ZINC001606124517 1288173701 /nfs/dbraw/zinc/17/37/01/1288173701.db2.gz RJAFXGDXRSWGDW-UHFFFAOYSA-N -1 2 354.334 0.319 20 30 FCEDLM N#Cc1c[nH]c(=O)n(CC(=O)Nc2sc3c(c2C(=O)[O-])CCC3)c1=O ZINC001608195795 1288788707 /nfs/dbraw/zinc/78/87/07/1288788707.db2.gz XHEWFEDGSAZTAL-UHFFFAOYSA-N -1 2 360.351 0.295 20 30 FCEDLM C=C(Cl)C[N@@H+]1CCCO[C@@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573294501 946989873 /nfs/dbraw/zinc/98/98/73/946989873.db2.gz CJVUTKVOHCLDCT-LBPRGKRZSA-N -1 2 365.825 0.768 20 30 FCEDLM C[C@@H](C#N)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001570971491 950331708 /nfs/dbraw/zinc/33/17/08/950331708.db2.gz OADHXHSBTHUMMP-DRZSPHRISA-N -1 2 355.377 0.951 20 30 FCEDLM N#Cc1ccc([C@@H]([NH2+]CCNS(=O)(=O)c2cccs2)C(N)=O)cc1 ZINC000161545714 229199691 /nfs/dbraw/zinc/19/96/91/229199691.db2.gz QMKOQQNOBOAUQF-CQSZACIVSA-N -1 2 364.452 0.714 20 30 FCEDLM Cc1[n-][nH]c(=NC(=O)c2cccc(C(=O)N=c3[nH][nH]c(C)c3C#N)c2)c1C#N ZINC000508753340 490356900 /nfs/dbraw/zinc/35/69/00/490356900.db2.gz HJUQNMCKGFMTNG-UHFFFAOYSA-N -1 2 374.364 0.841 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NC[C@](C)(O)C(=O)[O-])cc2[nH]c1=S ZINC000769744987 668150960 /nfs/dbraw/zinc/15/09/60/668150960.db2.gz UIHGKKJMQNGQBL-INIZCTEOSA-N -1 2 363.395 0.437 20 30 FCEDLM C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)C(C#N)=C([O-])c1nccn1C)C2=O ZINC000770862344 1200499827 /nfs/dbraw/zinc/49/98/27/1200499827.db2.gz LZSXDXBNUORBAJ-FTLABTOESA-N -1 2 371.397 0.812 20 30 FCEDLM CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(OCC)c(C(=O)[O-])c1 ZINC001192665171 852271549 /nfs/dbraw/zinc/27/15/49/852271549.db2.gz ZECOJDSXINOUIV-LLVKDONJSA-N -1 2 356.356 0.517 20 30 FCEDLM CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001194034693 852528009 /nfs/dbraw/zinc/52/80/09/852528009.db2.gz RTRUWHSARVDJBF-SECBINFHSA-N -1 2 364.738 0.911 20 30 FCEDLM O=C(CN1CC(=O)NC1=O)NCC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000328921244 488951279 /nfs/dbraw/zinc/95/12/79/488951279.db2.gz MCAAIYXBLKZLRF-UHFFFAOYSA-N -1 2 351.407 0.279 20 30 FCEDLM COCC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2c(C)nc(C(C)C)[nH]c2=O)C1 ZINC001195189478 1208004261 /nfs/dbraw/zinc/00/42/61/1208004261.db2.gz FCZQOFCNWVELBR-ZIAGYGMSSA-N -1 2 362.430 0.039 20 30 FCEDLM CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)Cc1cc(C#N)ccc1F ZINC001561925657 1269290013 /nfs/dbraw/zinc/29/00/13/1269290013.db2.gz PFDAMTKKMPRYRL-AWEZNQCLSA-N -1 2 365.390 0.197 20 30 FCEDLM COCCn1cc(NS(=O)(=O)c2ccc(C#N)cc2C(=O)[O-])cn1 ZINC001606931464 1288568514 /nfs/dbraw/zinc/56/85/14/1288568514.db2.gz KZLSDLIIJGUJSY-UHFFFAOYSA-N -1 2 350.356 0.900 20 30 FCEDLM CN(C)S(=O)(=O)N1C[C@H]2C[C@@H](C1)[N@@H+](Cc1cc(C#N)ccc1O)C2 ZINC001278894748 862563099 /nfs/dbraw/zinc/56/30/99/862563099.db2.gz WRXOUXYDNPIQAP-ZFWWWQNUSA-N -1 2 350.444 0.576 20 30 FCEDLM Cn1ccnc1C([O-])=C(C#N)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000770865917 1200498956 /nfs/dbraw/zinc/49/89/56/1200498956.db2.gz JDKDVQJOHJEMQZ-NSHDSACASA-N -1 2 357.370 0.566 20 30 FCEDLM C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)C(C#N)=C([O-])c1nccn1C)C2=O ZINC000770862353 1200500407 /nfs/dbraw/zinc/50/04/07/1200500407.db2.gz LZSXDXBNUORBAJ-SOZUMNATSA-N -1 2 371.397 0.812 20 30 FCEDLM C[C@]1([N-]C(=O)C(F)(F)F)CC[N@H+](Cc2cc(=O)n3[n-]cc(C#N)c3n2)C1 ZINC001308023505 1263207941 /nfs/dbraw/zinc/20/79/41/1263207941.db2.gz ZCWSUVVQHALCLR-AWEZNQCLSA-N -1 2 368.319 0.949 20 30 FCEDLM C[C@]1([N-]C(=O)C(F)(F)F)CC[N@@H+](Cc2cc(=O)n3[n-]cc(C#N)c3n2)C1 ZINC001308023505 1263207950 /nfs/dbraw/zinc/20/79/50/1263207950.db2.gz ZCWSUVVQHALCLR-AWEZNQCLSA-N -1 2 368.319 0.949 20 30 FCEDLM C=C(Cl)C[N@@H+](C)C[C@@H](O)CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573296158 947040274 /nfs/dbraw/zinc/04/02/74/947040274.db2.gz ZWKGYDMMNOKYNH-SNVBAGLBSA-N -1 2 353.814 0.312 20 30 FCEDLM CCOC(=O)CON=C(C(=O)N1CCC[C@]1(C)C(=O)[O-])c1cc[nH]n1 ZINC001573895975 961398551 /nfs/dbraw/zinc/39/85/51/961398551.db2.gz KOLHCYJFMNXZBD-OAHLLOKOSA-N -1 2 352.347 0.159 20 30 FCEDLM CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000816026205 669936135 /nfs/dbraw/zinc/93/61/35/669936135.db2.gz NDFGZMMNSIJDAD-VIFPVBQESA-N -1 2 369.365 0.829 20 30 FCEDLM Cn1ccnc1C([O-])=C(C#N)C(=O)CN1C(=O)NC2(CCCCC2)C1=O ZINC000770865841 1200499174 /nfs/dbraw/zinc/49/91/74/1200499174.db2.gz IDMQLEKLOZUGDU-NSHDSACASA-N -1 2 357.370 0.566 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NCc3nc(=O)o[n-]3)cc2[nH]c1=S ZINC001324575880 869625556 /nfs/dbraw/zinc/62/55/56/869625556.db2.gz BLVJTRHKNNOQAY-UHFFFAOYSA-N -1 2 359.367 0.478 20 30 FCEDLM CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H](C)[NH+]2CCOCC2)cn1 ZINC000331016342 489165745 /nfs/dbraw/zinc/16/57/45/489165745.db2.gz LXCCJJKWCGOURN-VXGBXAGGSA-N -1 2 356.448 0.404 20 30 FCEDLM N#Cc1ncccc1S(=O)(=O)N[C@@H]1CCCC[C@H]1[NH+]1CCOCC1 ZINC000372991454 489659293 /nfs/dbraw/zinc/65/92/93/489659293.db2.gz FTVWVAFEKCSTQG-UKRRQHHQSA-N -1 2 350.444 0.875 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)Nn3c(=O)[n-][nH]c3=O)cc2[nH]c1=S ZINC000816733916 669976115 /nfs/dbraw/zinc/97/61/15/669976115.db2.gz QYADGGMJHSHVDX-UHFFFAOYSA-N -1 2 360.355 0.258 20 30 FCEDLM Cn1ccnc1C(=O)C(C#N)=C([O-])c1cc(C(N)=O)n(-c2ccccc2)n1 ZINC000770861864 1200499316 /nfs/dbraw/zinc/49/93/16/1200499316.db2.gz GNOFHCRTYNEMCQ-LBPRGKRZSA-N -1 2 362.349 0.910 20 30 FCEDLM C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)C(C#N)=C([O-])c1nccn1C)C2=O ZINC000770862350 1200499967 /nfs/dbraw/zinc/49/99/67/1200499967.db2.gz LZSXDXBNUORBAJ-SEDUGSJDSA-N -1 2 371.397 0.812 20 30 FCEDLM CC(=O)Nc1cccc(-c2cc(C(=O)N(O)C(=N)c3nonc3N)n[nH]2)c1 ZINC001191380675 1207782105 /nfs/dbraw/zinc/78/21/05/1207782105.db2.gz NCAPCAIZOJFPCR-UHFFFAOYSA-N -1 2 370.329 0.857 20 30 FCEDLM N#CC1(C(=O)[O-])CC[NH+]([C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)CC1 ZINC001601053108 1286622528 /nfs/dbraw/zinc/62/25/28/1286622528.db2.gz OSQYYAUKAMYWKG-CYBMUJFWSA-N -1 2 371.349 0.707 20 30 FCEDLM N#Cc1nc(N)c(NC(=O)c2cc(S(=O)(=O)[O-])ccc2O)nc1C#N ZINC001148915550 849620997 /nfs/dbraw/zinc/62/09/97/849620997.db2.gz SPVFWSJRLSVSQS-UHFFFAOYSA-N -1 2 360.311 0.007 20 30 FCEDLM C#CC[N@H+]1CCC[C@H]1C(=O)NCC[NH+](C)Cc1ccc(-c2nn[nH]n2)s1 ZINC001573286129 946797069 /nfs/dbraw/zinc/79/70/69/946797069.db2.gz UOACHCKPYUPZHT-AWEZNQCLSA-N -1 2 373.486 0.574 20 30 FCEDLM C#CC[NH2+]Cc1nc2c(s1)CCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2 ZINC001573286135 946797312 /nfs/dbraw/zinc/79/73/12/946797312.db2.gz UQQHZJOSYKWVJE-UHFFFAOYSA-N -1 2 368.426 0.573 20 30 FCEDLM N#Cc1ccc([C@@H](OC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C(=O)[O-])cc1 ZINC000739114609 600618094 /nfs/dbraw/zinc/61/80/94/600618094.db2.gz IZEKBIXKVMYULB-CYBMUJFWSA-N -1 2 353.294 0.312 20 30 FCEDLM CC(C)(NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000759651363 667815735 /nfs/dbraw/zinc/81/57/35/667815735.db2.gz TUKQUXDROZXFEU-UHFFFAOYSA-N -1 2 355.338 0.583 20 30 FCEDLM O=C([N-]CCOC(F)(F)F)C(F)(F)C(=O)NCCOC(F)(F)F ZINC000865980117 672258937 /nfs/dbraw/zinc/25/89/37/672258937.db2.gz RXCCKEOIOAGMMG-UHFFFAOYSA-N -1 2 362.173 0.927 20 30 FCEDLM N#Cc1c[n-]c(=O)n(CC(=O)C2(NC(=O)C(F)(F)F)CCCCC2)c1=O ZINC000842617530 1222849919 /nfs/dbraw/zinc/84/99/19/1222849919.db2.gz USFQRNHGGSTRHL-UHFFFAOYSA-N -1 2 372.303 0.359 20 30 FCEDLM CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001194034694 852528228 /nfs/dbraw/zinc/52/82/28/852528228.db2.gz RTRUWHSARVDJBF-VIFPVBQESA-N -1 2 364.738 0.911 20 30 FCEDLM C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nnc1Br ZINC001227064384 857139375 /nfs/dbraw/zinc/13/93/75/857139375.db2.gz OKGWAJLJSIMYAW-LURJTMIESA-N -1 2 370.181 0.178 20 30 FCEDLM Cc1cc(C)n(N=Cc2cccc(OCC(=O)[O-])c2)c(=O)c1-c1nn[nH]n1 ZINC000737257018 598820538 /nfs/dbraw/zinc/82/05/38/598820538.db2.gz QBUSKCBHVMLLQV-UHFFFAOYSA-N -1 2 368.353 0.991 20 30 FCEDLM CC#CC[N@H+]1C[C@@H](NC(=O)CCc2c(C)nc[nH]c2=O)[C@@H](n2ccnn2)C1 ZINC001129089575 1259309814 /nfs/dbraw/zinc/30/98/14/1259309814.db2.gz KVMQYGZBGWUKKH-CVEARBPZSA-N -1 2 369.429 0.080 20 30 FCEDLM C[C@H](c1cccnc1)[NH+]1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC1 ZINC001575514161 949163320 /nfs/dbraw/zinc/16/33/20/949163320.db2.gz BHRDGNGNIJFGBL-GFCCVEGCSA-N -1 2 362.401 0.807 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NCCOCC(=O)[O-])cc2[nH]c1=S ZINC001588891335 984487623 /nfs/dbraw/zinc/48/76/23/984487623.db2.gz JGWMAKWFWKGVEM-UHFFFAOYSA-N -1 2 363.395 0.702 20 30 FCEDLM N#Cc1cccnc1-n1cc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)cn1 ZINC000368148997 216208318 /nfs/dbraw/zinc/20/83/18/216208318.db2.gz QWFFGBGBICGPRQ-UHFFFAOYSA-N -1 2 358.339 0.966 20 30 FCEDLM N#Cc1ncccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000372991455 489659336 /nfs/dbraw/zinc/65/93/36/489659336.db2.gz FTVWVAFEKCSTQG-ZFWWWQNUSA-N -1 2 350.444 0.875 20 30 FCEDLM C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000536990249 490632514 /nfs/dbraw/zinc/63/25/14/490632514.db2.gz SCQQFORIMKJXBO-UHFFFAOYSA-N -1 2 364.383 0.835 20 30 FCEDLM COC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC#N)c1 ZINC000737717292 599816056 /nfs/dbraw/zinc/81/60/56/599816056.db2.gz KRRRJDXYXYZCBQ-UHFFFAOYSA-N -1 2 370.368 0.754 20 30 FCEDLM C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)c1 ZINC000736105612 600530711 /nfs/dbraw/zinc/53/07/11/600530711.db2.gz AMTCITBMBBVOTD-UHFFFAOYSA-N -1 2 364.383 0.684 20 30 FCEDLM Cn1ccnc1C(=O)C(C#N)=C([O-])c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000770863889 1200499461 /nfs/dbraw/zinc/49/94/61/1200499461.db2.gz XBNSCYLNMHKUDN-ZDUSSCGKSA-N -1 2 372.406 0.948 20 30 FCEDLM CN(CC(C)(C)C[NH+]1CCOCC1)c1cnc(-c2nn[nH]n2)c(C#N)n1 ZINC001579011143 1276584954 /nfs/dbraw/zinc/58/49/54/1276584954.db2.gz URQOTXOYHQPCLF-UHFFFAOYSA-N -1 2 357.422 0.323 20 30 FCEDLM N#Cc1c(COC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cccc1C(=O)[O-] ZINC001601083187 1286629767 /nfs/dbraw/zinc/62/97/67/1286629767.db2.gz AJCXWVVGLMZGTJ-UHFFFAOYSA-N -1 2 353.294 0.384 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)N(CC#N)CC(=O)[O-])cc2[nH]c1=S ZINC001609470379 1289167835 /nfs/dbraw/zinc/16/78/35/1289167835.db2.gz QMRGCMQVYOZVJH-UHFFFAOYSA-N -1 2 358.379 0.922 20 30 FCEDLM CC(C)(NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1 ZINC000759625963 667813965 /nfs/dbraw/zinc/81/39/65/667813965.db2.gz KXVFFVJLRHIPJD-UHFFFAOYSA-N -1 2 369.365 0.973 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NC[C@@](C)(O)C(=O)[O-])cc2[nH]c1=S ZINC000769744988 668151267 /nfs/dbraw/zinc/15/12/67/668151267.db2.gz UIHGKKJMQNGQBL-MRXNPFEDSA-N -1 2 363.395 0.437 20 30 FCEDLM CN(C)S(=O)(=O)N1CC[C@H]2[C@@H]1CC[N@H+]2Cc1cc(C#N)ccc1O ZINC001278894408 862563159 /nfs/dbraw/zinc/56/31/59/862563159.db2.gz RRLLZPUUAARYNM-GJZGRUSLSA-N -1 2 350.444 0.719 20 30 FCEDLM C=CCNC(=O)c1ccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)cc1 ZINC000392270983 600676494 /nfs/dbraw/zinc/67/64/94/600676494.db2.gz CFPPCRZUEDRVOL-UHFFFAOYSA-N -1 2 364.383 0.684 20 30 FCEDLM COc1cc(S(=O)(=O)Nc2cnn(CC#N)c2)cc(C(=O)[O-])c1OC ZINC000747406303 836239489 /nfs/dbraw/zinc/23/94/89/836239489.db2.gz BYUBBHIKMJUQSV-UHFFFAOYSA-N -1 2 366.355 0.923 20 30 FCEDLM N#Cc1ncccc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000372991453 489659378 /nfs/dbraw/zinc/65/93/78/489659378.db2.gz FTVWVAFEKCSTQG-HIFRSBDPSA-N -1 2 350.444 0.875 20 30 FCEDLM Cn1c(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2[nH]c1=S ZINC000914535613 666779803 /nfs/dbraw/zinc/77/98/03/666779803.db2.gz WGBLUQOPGINHPW-UHFFFAOYSA-N -1 2 351.351 0.941 20 30 FCEDLM CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)o2)ccc1O ZINC000808110314 669540717 /nfs/dbraw/zinc/54/07/17/669540717.db2.gz IEYXBUCVLZHMAW-UHFFFAOYSA-N -1 2 357.369 0.566 20 30 FCEDLM C[C@H](C(=O)C(C#N)=C([O-])c1nccn1C)N1C(=O)NC2(CCCC2)C1=O ZINC000770871244 1200500260 /nfs/dbraw/zinc/50/02/60/1200500260.db2.gz JFLIPSQXUJTDIG-MNOVXSKESA-N -1 2 357.370 0.565 20 30 FCEDLM COc1ccccc1C[C@H](CNc1[nH]c(=O)n(C)c(=O)c1C#N)C(=O)[O-] ZINC001599706730 991303420 /nfs/dbraw/zinc/30/34/20/991303420.db2.gz DPYPSLQHXVKUBQ-LLVKDONJSA-N -1 2 358.354 0.309 20 30 FCEDLM O=C1[N-]C(=O)/C(=N\NC(=S)Nc2ccccc2C(F)(F)F)C(=O)N1 ZINC000814213301 669878267 /nfs/dbraw/zinc/87/82/67/669878267.db2.gz HJGXLPMXFOHZCJ-UHFFFAOYSA-N -1 2 359.289 0.714 20 30 FCEDLM O=C1[N-]C(=O)/C(=N/NC(=S)Nc2ccccc2C(F)(F)F)C(=O)N1 ZINC000814213301 669878270 /nfs/dbraw/zinc/87/82/70/669878270.db2.gz HJGXLPMXFOHZCJ-UHFFFAOYSA-N -1 2 359.289 0.714 20 30 FCEDLM N#Cc1ccc(C[N@H+]2C[C@@H](NC(=O)c3cnccn3)[C@H]3COC[C@H]32)c(O)c1 ZINC001233384925 1259551308 /nfs/dbraw/zinc/55/13/08/1259551308.db2.gz NMGMJPONGOHJPJ-DJIMGWMZSA-N -1 2 365.393 0.683 20 30 FCEDLM N#CCn1cc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)cn1 ZINC000747407640 836241046 /nfs/dbraw/zinc/24/10/46/836241046.db2.gz SAAYMWLRFCVYRK-UHFFFAOYSA-N -1 2 363.355 0.022 20 30 FCEDLM C[C@H](C#N)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001570971492 950333529 /nfs/dbraw/zinc/33/35/29/950333529.db2.gz OADHXHSBTHUMMP-WXHSDQCUSA-N -1 2 355.377 0.951 20 30 FCEDLM CC[C@H](C#N)S(=O)(=O)Nc1ccc(C(=O)[O-])cc1OCC(=O)N(C)C ZINC000530146509 490890531 /nfs/dbraw/zinc/89/05/31/490890531.db2.gz AXYQZIVQMKQGLB-LLVKDONJSA-N -1 2 369.399 0.896 20 30 FCEDLM C=CC[NH+]1CCN(C(=O)c2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)CC1 ZINC001189923373 851843711 /nfs/dbraw/zinc/84/37/11/851843711.db2.gz JKTUYUZKCUEAKC-UHFFFAOYSA-N -1 2 354.384 0.575 20 30 FCEDLM CCOC(=O)CON=C(C(=O)N([C@@H](C)C(=O)[O-])C1CC1)c1cc[nH]n1 ZINC001590648351 950961867 /nfs/dbraw/zinc/96/18/67/950961867.db2.gz JBRBSQIKYIHRPJ-VIFPVBQESA-N -1 2 352.347 0.158 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](O)CC(=O)[O-])cc2[nH]c1=S ZINC001573379107 963105273 /nfs/dbraw/zinc/10/52/73/963105273.db2.gz UCUTYQMKEKVYSY-JTQLQIEISA-N -1 2 363.395 0.437 20 30 FCEDLM COc1ccccc1C[C@@H](CNc1[nH]c(=O)n(C)c(=O)c1C#N)C(=O)[O-] ZINC001599706731 991303999 /nfs/dbraw/zinc/30/39/99/991303999.db2.gz DPYPSLQHXVKUBQ-NSHDSACASA-N -1 2 358.354 0.309 20 30 FCEDLM C=C(Cl)C[N@@H+]1CCCO[C@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573294472 946989973 /nfs/dbraw/zinc/98/99/73/946989973.db2.gz BXIHOPDGQKNFBD-LLVKDONJSA-N -1 2 365.825 0.768 20 30 FCEDLM CN(C)C(=O)C[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2C#N)CC1 ZINC000157424118 488771323 /nfs/dbraw/zinc/77/13/23/488771323.db2.gz VQOFSMYZTGOPDK-UHFFFAOYSA-N -1 2 368.434 0.528 20 30 FCEDLM CN(C)S(=O)(=O)c1ccc(O)c(C(=O)Nc2nc(C#N)c(C#N)[n-]2)c1 ZINC000469284281 489700630 /nfs/dbraw/zinc/70/06/30/489700630.db2.gz ROKXKXSOBUAQNE-UHFFFAOYSA-N -1 2 360.355 0.361 20 30 FCEDLM CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2C#N)ccc1[O-] ZINC000790408532 668876481 /nfs/dbraw/zinc/87/64/81/668876481.db2.gz YKVNVKXWCSVNNP-UHFFFAOYSA-N -1 2 367.408 0.973 20 30 FCEDLM C#CCCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000810780350 669704996 /nfs/dbraw/zinc/70/49/96/669704996.db2.gz ZLWUQQJCSZJBMC-UHFFFAOYSA-N -1 2 365.436 0.788 20 30 FCEDLM O=C1[N-]C(=O)/C(=N\NC(=S)Nc2cccc(Br)c2)C(=O)N1 ZINC000814217460 669878239 /nfs/dbraw/zinc/87/82/39/669878239.db2.gz IFDZMOAGHJQWDT-UHFFFAOYSA-N -1 2 370.188 0.458 20 30 FCEDLM O=C1[N-]C(=O)/C(=N/NC(=S)Nc2cccc(Br)c2)C(=O)N1 ZINC000814217460 669878246 /nfs/dbraw/zinc/87/82/46/669878246.db2.gz IFDZMOAGHJQWDT-UHFFFAOYSA-N -1 2 370.188 0.458 20 30 FCEDLM Cc1ccc2c(c1)C(=O)N(CC(=O)C(C#N)=C([O-])c1nccn1C)C2=O ZINC000770868495 1200500062 /nfs/dbraw/zinc/50/00/62/1200500062.db2.gz KXWCCQPHTPLSBA-ZDUSSCGKSA-N -1 2 350.334 0.916 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)N(C)Cc3nc(=O)o[n-]3)cc2[nH]c1=S ZINC001161532660 1223204112 /nfs/dbraw/zinc/20/41/12/1223204112.db2.gz BKYCNGCESHSYEP-UHFFFAOYSA-N -1 2 373.394 0.820 20 30 FCEDLM O=C(Cc1nn[n-]n1)Nc1[nH]c(=S)[nH]c(=O)c1N=Cc1ccccc1 ZINC001176837684 850809411 /nfs/dbraw/zinc/80/94/11/850809411.db2.gz ANLFJKQHGWMBAT-VIZOYTHASA-N -1 2 356.371 0.916 20 30 FCEDLM Cn1c(CO)nnc1SC=C(O)C(C(=O)[O-])c1nc2ccccc2[nH]1 ZINC000833040134 604405280 /nfs/dbraw/zinc/40/52/80/604405280.db2.gz URVDSHGYXMNLIT-UHFFFAOYSA-N -1 2 361.383 0.802 20 30 FCEDLM Cn1ccnc1C([O-])=C(C#N)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000770866550 1200499377 /nfs/dbraw/zinc/49/93/77/1200499377.db2.gz SXHMTJQUECDCEW-CYBMUJFWSA-N -1 2 350.334 0.998 20 30 FCEDLM O=C(CCC(=O)C1=CC=C[CH]1)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001184245943 1206467115 /nfs/dbraw/zinc/46/71/15/1206467115.db2.gz FBWZFHICYCBGJZ-AWEZNQCLSA-N -1 2 373.389 0.078 20 30 FCEDLM O=C(CCC(=O)C1=CC=C[CH]1)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001184245943 1206467117 /nfs/dbraw/zinc/46/71/17/1206467117.db2.gz FBWZFHICYCBGJZ-AWEZNQCLSA-N -1 2 373.389 0.078 20 30 FCEDLM N#CC1(C(=O)[O-])CC[NH+]([C@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)CC1 ZINC001601052983 1286622712 /nfs/dbraw/zinc/62/27/12/1286622712.db2.gz JVFOXJKLGKXKEO-ZDUSSCGKSA-N -1 2 371.349 0.707 20 30 FCEDLM N#CCn1cc(NS(=O)(=O)c2ccc(OCC(=O)[O-])c(F)c2)cn1 ZINC000751276120 836477452 /nfs/dbraw/zinc/47/74/52/836477452.db2.gz JKMWWFIJZJWFEO-UHFFFAOYSA-N -1 2 354.319 0.810 20 30 FCEDLM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nnc1Br ZINC001227064386 857139435 /nfs/dbraw/zinc/13/94/35/857139435.db2.gz OKGWAJLJSIMYAW-ZCFIWIBFSA-N -1 2 370.181 0.178 20 30 FCEDLM CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259223586 858249764 /nfs/dbraw/zinc/24/97/64/858249764.db2.gz FQFKKSXLJPFGJQ-VIFPVBQESA-N -1 2 364.738 0.911 20 30 FCEDLM C=C(Cl)C[N@@H+]1CCCO[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573294500 946989940 /nfs/dbraw/zinc/98/99/40/946989940.db2.gz CJVUTKVOHCLDCT-GFCCVEGCSA-N -1 2 365.825 0.768 20 30 FCEDLM C[C@H](C#N)C(=O)N[C@@H]1C[N@@H+](Cc2cc(=O)[nH]c(-c3ccccc3)n2)C[C@H]1O ZINC001191872018 1207811484 /nfs/dbraw/zinc/81/14/84/1207811484.db2.gz BGYNDRKTEIAARN-DAXOMENPSA-N -1 2 367.409 0.670 20 30 FCEDLM C=CCCOCC(=O)N[C@@H]1C[N@H+](Cc2cc(=O)[nH]c(C3CC3)n2)C[C@H]1O ZINC001199308492 1208335502 /nfs/dbraw/zinc/33/55/02/1208335502.db2.gz XMXMHCBTISZGSY-HUUCEWRRSA-N -1 2 362.430 0.314 20 30 FCEDLM CC[C@@H](C#N)S(=O)(=O)Nc1ccc(C(=O)[O-])cc1OCC(=O)N(C)C ZINC000530146510 490890574 /nfs/dbraw/zinc/89/05/74/490890574.db2.gz AXYQZIVQMKQGLB-NSHDSACASA-N -1 2 369.399 0.896 20 30 FCEDLM Cn1ccnc1C([O-])=C(C#N)C(=O)CN1C(=O)NC2(CCCCC2)C1=O ZINC000770865838 1200499521 /nfs/dbraw/zinc/49/95/21/1200499521.db2.gz IDMQLEKLOZUGDU-LLVKDONJSA-N -1 2 357.370 0.566 20 30 FCEDLM C=C(Cl)C[N@@H+]1CCCO[C@@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573294475 946990852 /nfs/dbraw/zinc/99/08/52/946990852.db2.gz BXIHOPDGQKNFBD-NSHDSACASA-N -1 2 365.825 0.768 20 30 FCEDLM Cn1cc(S(=O)(=O)Nc2cnn(-c3ncccc3C#N)c2)cc1C(=O)[O-] ZINC000372017459 489535826 /nfs/dbraw/zinc/53/58/26/489535826.db2.gz WYCHJDHFDGSTDO-UHFFFAOYSA-N -1 2 372.366 0.976 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](COC)C(=O)[O-])cc2[nH]c1=S ZINC000833380622 605413919 /nfs/dbraw/zinc/41/39/19/605413919.db2.gz LGZXYSSWVOUDEL-LBPRGKRZSA-N -1 2 363.395 0.701 20 30 FCEDLM Cc1csc(C(C#N)C(=O)CSc2n[n-]c3nc(=O)c(C)nn32)n1 ZINC000734234979 666957782 /nfs/dbraw/zinc/95/77/82/666957782.db2.gz HJKZAUCYEVXMFM-QMMMGPOBSA-N -1 2 361.412 0.855 20 30 FCEDLM C[C@H](C(=O)C(C#N)=C([O-])c1nccn1C)N1C(=O)NC2(CCCC2)C1=O ZINC000770871243 1200500270 /nfs/dbraw/zinc/50/02/70/1200500270.db2.gz JFLIPSQXUJTDIG-GHMZBOCLSA-N -1 2 357.370 0.565 20 30 FCEDLM Cn1c(=O)[nH]c(N2CCc3[nH]c4ccc(C(=O)[O-])cc4c3C2)c(C#N)c1=O ZINC001600893177 1286562769 /nfs/dbraw/zinc/56/27/69/1286562769.db2.gz AAMNQAFGPFQXJW-UHFFFAOYSA-N -1 2 365.349 0.687 20 30 FCEDLM N#CC1(C(=O)[O-])CC[NH+]([C@@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)CC1 ZINC001601052982 1286622809 /nfs/dbraw/zinc/62/28/09/1286622809.db2.gz JVFOXJKLGKXKEO-CYBMUJFWSA-N -1 2 371.349 0.707 20 30 FCEDLM CN(C)S(=O)(=O)N1C[C@@H]2CC[N@@H+](Cc3cc(C#N)ccc3O)[C@@H]2C1 ZINC001278894765 862562837 /nfs/dbraw/zinc/56/28/37/862562837.db2.gz WYJKNFQBRFGCPD-DZGCQCFKSA-N -1 2 350.444 0.576 20 30 FCEDLM N#Cc1ccc([C@H]([NH2+]CCNS(=O)(=O)c2cccs2)C(N)=O)cc1 ZINC000161545599 229198847 /nfs/dbraw/zinc/19/88/47/229198847.db2.gz QMKOQQNOBOAUQF-AWEZNQCLSA-N -1 2 364.452 0.714 20 30 FCEDLM Cn1ncc(NS(=O)(=O)c2ccc(C#N)cc2[N+](=O)[O-])c1C(=O)[O-] ZINC000536989373 490632869 /nfs/dbraw/zinc/63/28/69/490632869.db2.gz JDZZHJPIZNWNJX-UHFFFAOYSA-N -1 2 351.300 0.699 20 30 FCEDLM C=CCNC(=O)c1cccc(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)c1 ZINC000825687784 600986476 /nfs/dbraw/zinc/98/64/76/600986476.db2.gz WTPOGCQAHUJIMX-UHFFFAOYSA-N -1 2 365.371 0.079 20 30 FCEDLM C=CCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000772718016 668324186 /nfs/dbraw/zinc/32/41/86/668324186.db2.gz KSSURNRGYFRNNY-UHFFFAOYSA-N -1 2 353.425 0.951 20 30 FCEDLM COC(=O)n1ncc(C#N)c1NC(=O)c1cc(S(=O)(=O)[O-])ccc1O ZINC001148927516 849622911 /nfs/dbraw/zinc/62/29/11/849622911.db2.gz QUTXKPFXITXBDR-UHFFFAOYSA-N -1 2 366.311 0.574 20 30 FCEDLM CCOc1ccc(C[C@H](CNc2[nH]c(=O)n(C)c(=O)c2C#N)C(=O)[O-])cc1 ZINC001597095500 986691758 /nfs/dbraw/zinc/69/17/58/986691758.db2.gz FQUZQXKWVFWEQD-GFCCVEGCSA-N -1 2 372.381 0.699 20 30 FCEDLM Cn1ccnc1C(=O)C(C#N)=C([O-])c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000770863876 1200499842 /nfs/dbraw/zinc/49/98/42/1200499842.db2.gz XBNSCYLNMHKUDN-CYBMUJFWSA-N -1 2 372.406 0.948 20 30 FCEDLM Cc1cc(C)n(N=Cc2ccc(OCC(=O)[O-])cc2)c(=O)c1-c1nn[nH]n1 ZINC001591957236 1285025499 /nfs/dbraw/zinc/02/54/99/1285025499.db2.gz RZDAAXBNJOTTEJ-UHFFFAOYSA-N -1 2 368.353 0.991 20 30 FCEDLM N#Cc1cccc([C@@H](OC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C(=O)[O-])c1 ZINC001601118139 1286639619 /nfs/dbraw/zinc/63/96/19/1286639619.db2.gz UFYBYGQAGAKHSW-CYBMUJFWSA-N -1 2 353.294 0.312 20 30 FCEDLM CCOC(=O)CON=C(C(=O)N([C@H](C)C(=O)[O-])C1CC1)c1cc[nH]n1 ZINC001590648350 950962002 /nfs/dbraw/zinc/96/20/02/950962002.db2.gz JBRBSQIKYIHRPJ-SECBINFHSA-N -1 2 352.347 0.158 20 30 FCEDLM CCOC(=O)CON=C(C(=O)N1CCC[C@@]1(C)C(=O)[O-])c1cc[nH]n1 ZINC001573895971 961398132 /nfs/dbraw/zinc/39/81/32/961398132.db2.gz KOLHCYJFMNXZBD-HNNXBMFYSA-N -1 2 352.347 0.159 20 30 FCEDLM CC#CCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000810774212 669703254 /nfs/dbraw/zinc/70/32/54/669703254.db2.gz UYGAOMGRSSYJLX-UHFFFAOYSA-N -1 2 365.436 0.788 20 30 FCEDLM N#Cc1ncc(NC2CC[NH+](Cc3ccccn3)CC2)nc1-c1nn[nH]n1 ZINC001581883053 1280647666 /nfs/dbraw/zinc/64/76/66/1280647666.db2.gz NRDHMIDGUIERPX-UHFFFAOYSA-N -1 2 362.401 1.000 20 30 FCEDLM N#Cc1ncc(NC2CC[NH+](Cc3ccccn3)CC2)nc1-c1nn[n-]n1 ZINC001581883053 1280647673 /nfs/dbraw/zinc/64/76/73/1280647673.db2.gz NRDHMIDGUIERPX-UHFFFAOYSA-N -1 2 362.401 1.000 20 30 FCEDLM Cn1c(=O)[nH]c(N[C@H]2CCSC3(CC(C(=O)[O-])C3)C2)c(C#N)c1=O ZINC001600893997 1286563726 /nfs/dbraw/zinc/56/37/26/1286563726.db2.gz LMLRADSBAFZZIM-WWNCPBBQSA-N -1 2 350.400 0.486 20 30 FCEDLM C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)C(C#N)=C([O-])c1nccn1C)C2=O ZINC000770862334 1200499905 /nfs/dbraw/zinc/49/99/05/1200499905.db2.gz LZSXDXBNUORBAJ-FMTVUPSXSA-N -1 2 371.397 0.812 20 30 FCEDLM N#CCc1ccc(NC(=C(F)C(=O)[O-])c2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC001608188892 1288788021 /nfs/dbraw/zinc/78/80/21/1288788021.db2.gz YVKICDGQHOYVKZ-SNVBAGLBSA-N -1 2 362.342 0.372 20 30 FCEDLM CN(C)S(=O)(=O)N1CC2(C1)CCC[N@@H+](Cc1cc(C#N)ccc1O)C2 ZINC001278894492 862563521 /nfs/dbraw/zinc/56/35/21/862563521.db2.gz SVLOFVJJRAMRRM-UHFFFAOYSA-N -1 2 364.471 0.968 20 30 FCEDLM CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H](C)[NH+]2CCOCC2)cn1 ZINC000331016341 489165870 /nfs/dbraw/zinc/16/58/70/489165870.db2.gz LXCCJJKWCGOURN-NEPJUHHUSA-N -1 2 356.448 0.404 20 30 FCEDLM CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N ZINC000816005347 669934605 /nfs/dbraw/zinc/93/46/05/669934605.db2.gz JFAKLOBFCBIBHE-QMMMGPOBSA-N -1 2 357.354 0.685 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)NCC(=O)[N-]OCC)cc2[nH]c1=S ZINC000846497662 671117814 /nfs/dbraw/zinc/11/78/14/671117814.db2.gz WNJCQZLCTZCOBN-UHFFFAOYSA-N -1 2 362.411 0.669 20 30 FCEDLM NC(=O)c1ccc([N-][NH+]=C2c3ccc(N4CCOCC4)cc3NC2=O)nn1 ZINC001252832019 1259808812 /nfs/dbraw/zinc/80/88/12/1259808812.db2.gz ATTGVCXNLKMKJN-UHFFFAOYSA-N -1 2 367.369 0.180 20 30 FCEDLM N#CCSCC(=O)N1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001592680454 1285578945 /nfs/dbraw/zinc/57/89/45/1285578945.db2.gz OBJFZPPFOYKFAC-UHFFFAOYSA-N -1 2 357.443 0.768 20 30 FCEDLM N#Cc1cc(Cl)ncc1[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)nc1 ZINC001592688143 1285586679 /nfs/dbraw/zinc/58/66/79/1285586679.db2.gz CEMQFURLEPJKGW-UHFFFAOYSA-N -1 2 362.762 0.983 20 30 FCEDLM Cn1c(=O)[nH]c(NCc2ccc(OCCCC(=O)[O-])cc2)c(C#N)c1=O ZINC001600893184 1286562831 /nfs/dbraw/zinc/56/28/31/1286562831.db2.gz ADFIKFGAERUIHH-UHFFFAOYSA-N -1 2 358.354 0.801 20 30 FCEDLM C=CC[NH+]1CC2(C1)C[C@@H](NC(=O)c1cc(-c3nn[nH]n3)c[nH]1)c1nccn12 ZINC001602862049 1287138446 /nfs/dbraw/zinc/13/84/46/1287138446.db2.gz AKQUHCJCQPSKTF-CYBMUJFWSA-N -1 2 365.401 0.463 20 30 FCEDLM C=CCn1c(=O)c2ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)cc2[nH]c1=S ZINC001602930684 1287163445 /nfs/dbraw/zinc/16/34/45/1287163445.db2.gz AAVZMRLFODFHDY-PELKAZGASA-N -1 2 363.395 0.435 20 30 FCEDLM CNC(=O)C[NH+]1CCC(NS(=O)(=O)c2cc(C#N)ccc2Cl)CC1 ZINC000186265200 209188586 /nfs/dbraw/zinc/18/85/86/209188586.db2.gz DGXRDGIYFCDBDV-UHFFFAOYSA-N -1 2 370.862 0.700 20 30 FCEDLM N#CCn1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)cn1 ZINC000760343466 667845508 /nfs/dbraw/zinc/84/55/08/667845508.db2.gz VQTCODVXUJFZMS-UHFFFAOYSA-N -1 2 351.300 0.814 20 30 FCEDLM CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CCC#N)cc2[nH]c1=S ZINC000835411819 669998576 /nfs/dbraw/zinc/99/85/76/669998576.db2.gz PKWZLSKBUWMSFT-UHFFFAOYSA-N -1 2 366.424 0.678 20 30 FCEDLM C=CCN1C(=O)COCC12CN(C(=O)c1c[nH]c3cccnc3c1=O)C2 ZINC001271971347 1190790874 /nfs/dbraw/zinc/79/08/74/1190790874.db2.gz UMRFNGXTCOSIFZ-UHFFFAOYSA-N -1 2 354.366 0.163 20 30 FCEDLM C[C@@H](C(=O)C(C#N)=C([O-])c1nccn1C)N1C(=O)NC2(CCCC2)C1=O ZINC000770871245 1200499590 /nfs/dbraw/zinc/49/95/90/1200499590.db2.gz JFLIPSQXUJTDIG-QWRGUYRKSA-N -1 2 357.370 0.565 20 30 FCEDLM Cn1c(=O)[nH]c(N[C@@H]2CCSC3(CC(C(=O)[O-])C3)C2)c(C#N)c1=O ZINC001600893996 1286563787 /nfs/dbraw/zinc/56/37/87/1286563787.db2.gz LMLRADSBAFZZIM-OSPBMLLASA-N -1 2 350.400 0.486 20 30 FCEDLM