urdof7 commited on
Commit
1e61c2d
·
verified ·
1 Parent(s): cb0af3c

Added 200 molecules from epoch 17580 for Q92769

Browse files
Files changed (1) hide show
  1. Q92769_molecules.csv +200 -0
Q92769_molecules.csv CHANGED
@@ -31914,3 +31914,203 @@ rxn:3:8803:44515:131256,C=CCCc1cn(CCC#Cc2cc(C(=O)NCC3CC(F)(COC)C3)ccn2)nn1,AEBZT
31914
  rxn:3:8803:44822:84875,C=CCCc1cn(CCC#Cc2cc(C(=O)NC3CCC[Si](C)(C)CC3)c(F)cn2)nn1,MCMCDYBBZKODRE-UHFFFAOYSA-N
31915
  rxn:3:8803:58229:84875,C=CCCc1cn(CCCc2cc(C(=O)NC3CCC[Si](C)(C)CC3)c(F)cn2)nn1,DGPWVMGPBMOQNK-UHFFFAOYSA-N
31916
  rxn:3:8803:58230:108507,C=CCCc1cn(CCCc2nccc(C(=O)NC3CCC(OC)CC3F)c2F)nn1,LWLRIKKQOLEWQN-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
31914
  rxn:3:8803:44822:84875,C=CCCc1cn(CCC#Cc2cc(C(=O)NC3CCC[Si](C)(C)CC3)c(F)cn2)nn1,MCMCDYBBZKODRE-UHFFFAOYSA-N
31915
  rxn:3:8803:58229:84875,C=CCCc1cn(CCCc2cc(C(=O)NC3CCC[Si](C)(C)CC3)c(F)cn2)nn1,DGPWVMGPBMOQNK-UHFFFAOYSA-N
31916
  rxn:3:8803:58230:108507,C=CCCc1cn(CCCc2nccc(C(=O)NC3CCC(OC)CC3F)c2F)nn1,LWLRIKKQOLEWQN-UHFFFAOYSA-N
31917
+ rxn:3:1022:42180:131256,CCN(C)CCc1cn(CC#Cc2ccc(C(=O)NCC3CC(F)(COC)C3)o2)nn1,SDWCRJIUCLUWQG-UHFFFAOYSA-N
31918
+ rxn:3:10480:42567:111610,Cc1cc2c(SCc3cn(CC#Cc4cnc(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)nc4)nn3)ncnc2s1,LVTHUUSTRWYZGC-UHFFFAOYSA-M
31919
+ rxn:3:12213:44820:69401,COCCCNC(=O)c1cc(C#CCCn2cc([C@@H]3CN(C)C[C@H]3F)nn2)cnc1F,KTWAQHWNVYXYQY-QZTJIDSGSA-N
31920
+ rxn:3:12214:42567:100701,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cnc(C(=O)Nc4cc(COC)c5c(c4)COCO5)nc3)nn2)C1,NUXDKKJFHUKWLM-FGZHOGPDSA-N
31921
+ rxn:3:1305:43242:111610,CSc1ncc(C#CCn2cc(-c3cc(C)ns3)nn2)c(C(=O)NC2(COS(=O)(=O)[O-])CCCC2)n1,XCIYVNTVKUWBSO-UHFFFAOYSA-M
31922
+ rxn:3:14351:60054:83860,N#CC12CC(c3cn(CC45CC(C(=O)Nc6cccc(OS(=O)(=O)F)c6)(C4)C5)nn3)(C1)C2,XRFFUCSWIMNYDM-UHFFFAOYSA-N
31923
+ rxn:3:16806:47746:69859,CCc1c(-c2cn(-c3c(F)cc4c(=O)c(C(=O)N[C@H]5CC[Se]C5)cn(C5CC5)c4c3F)nn2)cnn1CCN(C)C,BSMRIZVPEVTLMN-INIZCTEOSA-N
31924
+ rxn:3:17986:43417:129999,O=C(Nc1ccccc1OS(=O)(=O)F)C1CC=CC(n2cc(-c3c4c(nn3C3CCCCC3)CSC4)nn2)C1,OBTFNZZEFYOMMI-UHFFFAOYSA-N
31925
+ rxn:3:18007:59842:129999,O=C(Nc1ccccc1OS(=O)(=O)F)[C@H]1CC=C[C@H](n2cc(-c3nn(C4CCSCC4)c4c3CCC4)nn2)C1,YFJWPOQBINTHBT-HKUYNNGSSA-N
31926
+ rxn:3:18024:43417:129999,O=C(Nc1ccccc1OS(=O)(=O)F)C1CC=CC(n2cc(-c3c4c(nn3C3CCCSC3)CCC4)nn2)C1,VZMAPRGCHQDODM-UHFFFAOYSA-N
31927
+ rxn:3:18160:43417:129999,O=C(Nc1ccccc1OS(=O)(=O)F)C1CC=CC(n2cc(-c3c4c(nn3C3CCSCC3)CCSC4)nn2)C1,RVTGYGJZSILFFW-UHFFFAOYSA-N
31928
+ rxn:3:1911:42180:72859,C=CCN(C)Cc1cn(CC#Cc2ccc(C(=O)NCC3(C(C)(F)F)CC3)o2)nn1,GIWXUSNALIGJAD-UHFFFAOYSA-N
31929
+ rxn:3:1911:42180:82322,C=CCN(C)Cc1cn(CC#Cc2ccc(C(=O)NCC3(OC)CC(F)(F)C3)o2)nn1,AGJRFNVAOJHXGB-UHFFFAOYSA-N
31930
+ rxn:3:1911:42683:72859,C=CCN(C)Cc1cn(CC#Cc2cc(C(=O)NCC3(C(C)(F)F)CC3)ccn2)nn1,DZGZEYFQPCRACA-UHFFFAOYSA-N
31931
+ rxn:3:1911:42686:99021,C=CCN(C)Cc1cn(CC#Cc2ncccc2C(=O)NC[C@@H]2CC(OC)CO2)nn1,YXPWRGPGUTWUOG-OYKVQYDMSA-N
31932
+ rxn:3:1911:42689:99021,C=CCN(C)Cc1cn(CC#Cc2cnccc2C(=O)NC[C@@H]2CC(OC)CO2)nn1,LYNLEDNESKCZEL-XJDOXCRVSA-N
31933
+ rxn:3:1911:43042:95904,C=CCN(C)Cc1cn(CC#Cc2cc(C(=O)NC3CC4(C3)CC4(F)F)c(F)cn2)nn1,KEJIXZVMKGOTJA-UHFFFAOYSA-N
31934
+ rxn:3:1911:43044:127434,C=CCN(C)Cc1cn(CC#Cc2nccc(C(=O)NCC3(OC)COC3)c2F)nn1,LRPUCXIHGMKQTK-UHFFFAOYSA-N
31935
+ rxn:3:1911:43044:99021,C=CCN(C)Cc1cn(CC#Cc2nccc(C(=O)NC[C@@H]3CC(OC)CO3)c2F)nn1,MKPXCWQVHZLEOF-ZENAZSQFSA-N
31936
+ rxn:3:23186:60078:76797,CC(C)OC1(CNC(=O)c2cc3n(CCn4cc([C@H]5C[C@H]5C#N)nn4)ccn3n2)CS(=O)(=O)C1,ZXIPCQAXTGGALI-HOTGVXAUSA-N
31937
+ rxn:3:23188:42683:73149,C[Si](C)(C)CNC(=O)c1ccnc(C#CCn2cc(CC3(C#N)CC(F)(F)C3)nn2)c1,GWRYAVKWXBGXRD-UHFFFAOYSA-N
31938
+ rxn:3:23188:42688:73149,C[Si](C)(C)CNC(=O)c1cc(C#CCn2cc(CC3(C#N)CC(F)(F)C3)nn2)ccn1,BRMNGPYYZMRQCP-UHFFFAOYSA-N
31939
+ rxn:3:23348:43217:82322,CCC(C)c1cn(CC#Cc2ccc(OC)c(C(=O)NCC3(OC)CC(F)(F)C3)c2)nn1,DTGSQVPTSVOUSJ-UHFFFAOYSA-N
31940
+ rxn:3:23731:42684:76650,COCC1(CNC(=O)c2cccc(C#CCn3cc([C@H]4C[C@H](n5ccnn5)C4)nn3)n2)CS(=O)(=O)C1,HZLLLHZUVXDUAG-UAPYVXQJSA-N
31941
+ rxn:3:23732:42683:140794,CCS(=O)(=O)CC1(CNC(=O)c2ccnc(C#CCn3cc([C@H]4C[C@@H](n5ccnn5)C4)nn3)c2)CC1,PHYNJZSJCRCPKP-TYKWCNGQSA-N
31942
+ rxn:3:23732:42684:76650,COCC1(CNC(=O)c2cccc(C#CCn3cc([C@H]4C[C@@H](n5ccnn5)C4)nn3)n2)CS(=O)(=O)C1,HZLLLHZUVXDUAG-IZAXUBKRSA-N
31943
+ rxn:3:23733:60078:100874,COC1(CNC(=O)c2cc3n(CCn4cc([C@H]5C[C@H](n6cc([Si](C)(C)C)nn6)C5)nn4)ccn3n2)CS(=O)(=O)C1,KQOYUSOCINSNGI-IYARVYRRSA-N
31944
+ rxn:3:23826:44820:121390,CO[C@H]1CC(NC(=O)c2cc(C#CCCn3cc(C4(n5ccnc5)CCC4)nn3)cnc2F)C[C@@H]1OC,YORFVYYEEAPIDJ-VXKWHMMOSA-N
31945
+ rxn:3:24164:64740:111610,Cn1ccc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)nn4)C3)nn2)n1,IJJMKWYJFWITJN-UHFFFAOYSA-M
31946
+ rxn:3:2582:40441:74489,C[Si](C)(C)C#CC#CCNC(=O)c1ncc(C=CCn2cc(C3(CF)CC3)nn2)cn1,RSPYZRXYWHXJLX-UHFFFAOYSA-N
31947
+ rxn:3:28143:50841:103803,CSC[C@H]1C[C@@H](NC(=O)c2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C1,HHVDLEWRPHRJGB-HTLUXUEXSA-N
31948
+ rxn:3:28143:50841:91576,CSC[C@H]1C[C@H](NC(=O)c2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C1,HHVDLEWRPHRJGB-HRNOCUFVSA-N
31949
+ rxn:3:28143:50844:102708,CS[C@H]1C[C@H](NC(=O)c2ccnc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,BKCFHLMUDYVAFA-BJQWKSJWSA-N
31950
+ rxn:3:28143:50844:103803,CSC[C@H]1C[C@@H](NC(=O)c2ccnc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,AKPDNVLWBOEDFK-CSCQHUQSSA-N
31951
+ rxn:3:28143:50844:134260,CS[C@H]1C[C@@H](NC(=O)c2ccnc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,BKCFHLMUDYVAFA-POBIIEIBSA-N
31952
+ rxn:3:28143:50844:91576,CSC[C@H]1C[C@H](NC(=O)c2ccnc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,AKPDNVLWBOEDFK-MNRRPKKTSA-N
31953
+ rxn:3:28204:42567:84217,C=C1CN2CCCC2(c2cn(CC#Cc3cnc(C(=O)NCC(C)(C)CS(=O)(=O)F)nc3)nn2)C1,FEHYXIJOEFUBLV-UHFFFAOYSA-N
31954
+ rxn:3:28204:42680:84217,C=C1CN2CCCC2(c2cn(CC#Cc3ccc(C(=O)NCC(C)(C)CS(=O)(=O)F)nc3)nn2)C1,VLELZHHLECFIPN-UHFFFAOYSA-N
31955
+ rxn:3:28705:44820:121390,CO[C@H]1CC(NC(=O)c2cc(C#CCCn3cc(-c4cccnc4N4CCC4)nn3)cnc2F)C[C@@H]1OC,DIJPKEDLDJPTBF-ZEQRLZLVSA-N
31956
+ rxn:3:31166:47746:101268,CSc1ncc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NCCOCC5CCCO5)cn(C5CC5)c4c3F)nn2)cn1,BFXFERZPYMVGJX-UHFFFAOYSA-N
31957
+ rxn:3:31339:43044:99561,CCOC1(CNC(=O)c2ccnc(C#CCn3cc(-c4ncc5n4CCCC5)nn3)c2F)CS(=O)(=O)C1,VPSLPBDZMUOLSZ-UHFFFAOYSA-N
31958
+ rxn:3:31535:49485:79761,COc1cc2c(cc1OC)C(NC(=O)C1CC(n3cc(CSc4ccnc(C(F)(F)F)c4)nn3)C1)CCCC2,AYLIPDCQYCEMAI-UHFFFAOYSA-N
31959
+ rxn:3:31535:59446:130561,COc1cc(OC)c2c(c1)[C@@H](NC(=O)[C@H]1C[C@@H](n3cc(CSc4ccnc(C(F)(F)F)c4)nn3)C1)CCC2,ZXHOLGBDSAUKKU-JIGPKXGUSA-N
31960
+ rxn:3:31535:59446:96576,COc1cc2c(cc1OC)C(NC(=O)[C@H]1C[C@@H](n3cc(CSc4ccnc(C(F)(F)F)c4)nn3)C1)CCC2,RDRWBAOZJCIIDB-KLSPALJQSA-N
31961
+ rxn:3:31769:42685:91945,CO[Si](C)(C)CCCNC(=O)c1ccc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)nc1,DOOQLJDLCBRYGM-UHFFFAOYSA-N
31962
+ rxn:3:31769:44515:92433,C[Si](C)(C)CCONC(=O)c1ccnc(C#CCCn2cc(C3=CCC(F)(F)CC3)nn2)c1,KYQSBKZLCSFUES-UHFFFAOYSA-N
31963
+ rxn:3:31769:59446:74489,C[Si](C)(C)C#CC#CCNC(=O)[C@H]1C[C@@H](n2cc(C3=CCC(F)(F)CC3)nn2)C1,YJKQJUHXNJMYQV-HDICACEKSA-N
31964
+ rxn:3:31833:56520:104152,CSc1ncc(C2CC2Cn2cc(-c3c(F)cc4c(ncn4C)c3F)nn2)c(C(=O)N[C@H]2C[C@H](C3CCCC3)C2)n1,XDXAGWWXJHWFDM-BIZGZAPZSA-N
31965
+ rxn:3:31833:56520:128948,CSc1ncc(C2CC2Cn2cc(-c3c(F)cc4c(ncn4C)c3F)nn2)c(C(=O)NOCCC2CCCCC2)n1,DGKDTNKCBXZYLQ-UHFFFAOYSA-N
31966
+ rxn:3:31916:60078:99561,CCOC1(CNC(=O)c2cc3n(CCn4cc(CN5CC(C)(C)C5)nn4)ccn3n2)CS(=O)(=O)C1,VRFQZXZIWKEKBG-UHFFFAOYSA-N
31967
+ rxn:3:31939:50437:136349,CO[C@@H]1[C@@H](NC(=O)c2cccnc2C2C(Cn3cc(-c4cc(N(C)C)ccn4)nn3)C2(F)F)COC12CCC2,WXCIOWHCAQYSHQ-GTNQRPKESA-N
31968
+ rxn:3:32592:49937:136349,CO[C@@H]1[C@@H](NC(=O)c2[nH]ncc2C2C(Cn3cc(-c4ccnc(N(C)C)c4)nn3)C2(F)F)COC12CCC2,VGQLCZXFPSMGNP-QYUHBMBHSA-N
31969
+ rxn:3:32621:60078:74489,C[Si](C)(C)C#CC#CCNC(=O)c1cc2n(CCn3cc([C@@H]4CCC(F)(F)C4)nn3)ccn2n1,CMNVHNKTLDRFAX-GOSISDBHSA-N
31970
+ rxn:3:32622:43044:73487,C[Si](C)(C)C1CC(NC(=O)c2ccnc(C#CCn3cc([C@H]4CCC(F)(F)C4)nn3)c2F)C1,IGPFQPZCMSHIHU-GTPINHCMSA-N
31971
+ rxn:3:3717:60078:100874,COC1(CNC(=O)c2cc3n(CCn4cc(CCN5CC(C)(C)C5)nn4)ccn3n2)CS(=O)(=O)C1,LAUJCANUHYSQMW-UHFFFAOYSA-N
31972
+ rxn:3:37265:60637:72111,C=Cc1cc(C(F)(F)F)cnc1-c1cn(-c2ccc(OC)c(C(=O)NC3C(C)(C)OC34CCCOC4)c2)nn1,CLCKKIBKBHJUQF-UHFFFAOYSA-N
31973
+ rxn:3:37650:61930:156104,CSCC[C@H](C(=O)Nc1ccc2c(c1)C1(CCCO1)CS2(=O)=O)n1cc(CCSc2ncc3nccnc3n2)nn1,NEQSUWIRUVOAQZ-OSMGYRLQSA-N
31974
+ rxn:3:37715:50437:136349,CO[C@@H]1[C@@H](NC(=O)c2cccnc2C2C(Cn3cc(-c4cccc(N(C)C)n4)nn3)C2(F)F)COC12CCC2,ZRVSKMIKXSTTMO-LNXUCTICSA-N
31975
+ rxn:3:38152:49937:101867,CC#CCCCCNC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CC3)nn2)C1(F)F,NWGFAWMPSNCGBM-UHFFFAOYSA-N
31976
+ rxn:3:38152:49937:127683,CSCC#CCNC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CC3)nn2)C1(F)F,HTCKXNUUWWNYSZ-UHFFFAOYSA-N
31977
+ rxn:3:38152:49937:129628,CC#CCCCNC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CC3)nn2)C1(F)F,NICXITUEDHRIQE-UHFFFAOYSA-N
31978
+ rxn:3:38306:44824:85579,CCOC1(CNC(=O)c2ccnc(C#CCCn3cc(-c4nccnc4F)nn3)c2F)CCCS(=O)(=O)C1,VUKJMHZDNSFTFZ-UHFFFAOYSA-N
31979
+ rxn:3:39288:44053:131256,CCN(C)Cc1cn(CCC#Cc2ccc(C(=O)NCC3CC(F)(COC)C3)o2)nn1,GEAWZOGXCPIBHT-UHFFFAOYSA-N
31980
+ rxn:3:3937:65512:111610,Cn1ccc2c(-c3cn(CC4CC(=O)N(c5ncc(C(=O)NC6(COS(=O)(=O)[O-])CCCC6)o5)C4)nn3)ccnc21,BFWJLYHQPHEMQW-UHFFFAOYSA-M
31981
+ rxn:3:40003:8620:69083,CC(NC(=O)c1ccc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)s1)C1COC1,ZOWBECFGTWNHOB-UHFFFAOYSA-N
31982
+ rxn:3:40441:8620:69401,COCCCNC(=O)c1ncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,MBZIMBJLAOLRSA-UHFFFAOYSA-N
31983
+ rxn:3:40556:23143:69123,CCN1CC(c2cn(CC=Cc3cccnc3C(=O)NC3(CCOC)CCOC3)nn2)C1,GSEOGTIUIAQBTM-UHFFFAOYSA-N
31984
+ rxn:3:40920:8620:66203,COc1ccc2c(c1)SCC(NC(=O)c1ccnc(C=CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c1F)C2,BRVCAXMQHOJDKA-UHFFFAOYSA-N
31985
+ rxn:3:41073:6404:67082,CO[C@H]1CCC[C@@H]1NC(=O)c1c(F)ccc(C=CCn2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)c1F,NRHHJOFVULZMRJ-UPVQGACJSA-N
31986
+ rxn:3:42132:8620:69401,COCCCNC(=O)c1cscc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,AEMYBHOJCBRDGQ-UHFFFAOYSA-N
31987
+ rxn:3:42419:2259:67345,CCN1CCC(c2cn(CC#Cc3csc(CC(=O)Nc4cc5c(cc4OC)OCO5)c3)nn2)CC1,ODXZMLLQJFHEGS-UHFFFAOYSA-N
31988
+ rxn:3:42567:462:90515,CC(C)Cn1cc(-c2cn(CC#Cc3cnc(C(=O)N[C@H]4CC[C@@H](CS(=O)(=O)F)CC4)nc3)nn2)cn1,BHWCCRDUTNIOJB-RVWIWJKTSA-N
31989
+ rxn:3:42567:7852:68216,CC1C(CNC(=O)c2ncc(C#CCn3cc(C4(N(C)C)CCN(C)CC4)nn3)cn2)C1(F)F,VMZZONCUTXOSHS-UHFFFAOYSA-N
31990
+ rxn:3:42567:8620:66073,CSCCCNC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,XYPMECVRSOBLEL-UHFFFAOYSA-N
31991
+ rxn:3:42567:8620:69401,COCCCNC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,MACUADHZJOUREH-UHFFFAOYSA-N
31992
+ rxn:3:42680:23143:66525,CCN1CC(c2cn(CC#Cc3ccc(C(=O)NCC(COC)C(C)C)nc3)nn2)C1,RFHHXQHCUOEODD-UHFFFAOYSA-N
31993
+ rxn:3:42680:8620:69401,COCCCNC(=O)c1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,KGUXONPFEQCCQN-UHFFFAOYSA-N
31994
+ rxn:3:42683:8620:69498,CC1CC1CCCNC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,XUSQKLUCXAONHZ-UHFFFAOYSA-N
31995
+ rxn:3:42683:8620:69632,CO[C@@H](C)CNC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,YLJMVKPICPYOTM-KRWDZBQOSA-N
31996
+ rxn:3:42683:8620:69648,COC1CC(C)(NC(=O)c2ccnc(C#CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,VLQDFXKGHOMWJW-UHFFFAOYSA-N
31997
+ rxn:3:43042:28143:66709,CC(C)[C@H]1C[C@@H](NC(=O)c2cc(C#CCn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)ncc2F)c2ccccc21,IAYBQEAXDUVAPR-WKPJDCFISA-N
31998
+ rxn:3:43044:7852:66975,CC[C@H](NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F)c1ccoc1,FKRUTLHBWZRHJF-NRFANRHFSA-N
31999
+ rxn:3:43044:7852:68455,C[C@@H](Cc1ccsc1)NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F,FJMJKTFTNVCXFT-IBGZPJMESA-N
32000
+ rxn:3:43044:7852:68531,CSC1CC(CNC(=O)c2ccnc(C#CCn3cc(C4(N(C)C)CCN(C)CC4)nn3)c2F)C1,LVCPAPHOQGCTAW-UHFFFAOYSA-N
32001
+ rxn:3:43044:7852:69597,C[C@H]1CC[C@@H]1NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F,OLUKQNKPDXZPQS-HKUYNNGSSA-N
32002
+ rxn:3:43044:8620:68700,Cc1c(NC(=O)c2ccnc(C#CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2F)ccc2c1COC2,FCLYUHMZONVWST-UHFFFAOYSA-N
32003
+ rxn:3:43044:8620:69498,CC1CC1CCCNC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1F,DSXDXHHRTDEYDS-UHFFFAOYSA-N
32004
+ rxn:3:43044:8620:69597,C[C@H]1CC[C@@H]1NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1F,XGFRYOOVNKVYJX-WMZOPIPTSA-N
32005
+ rxn:3:43074:8620:69401,COCCCNC(=O)Cc1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,NKZARYSASSDAHL-UHFFFAOYSA-N
32006
+ rxn:3:43170:6404:67014,CCO[C@@H]1COCC[C@@H]1NC(=O)Cc1cc(F)ccc1C#CCn1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,FNUDZWKQOOXXTN-XTEPFMGCSA-N
32007
+ rxn:3:43200:16782:69627,Cc1c(-c2cn(CC#Cc3cc(F)c(F)cc3C(=O)NC[C@@H]3CCCO3)nn2)cnn1CCN(C)C,YJIXWGHUPNCWRX-IBGZPJMESA-N
32008
+ rxn:3:43217:18745:69377,CCc1nn(CC2CC2(F)F)cc1-c1cn(CC#Cc2ccc(OC)c(C(=O)NC3COCC34CCCC4)c2)nn1,SSAOVQKPHYSRNB-UHFFFAOYSA-N
32009
+ rxn:3:43217:18745:70084,CCc1nn(CC2CC2(F)F)cc1-c1cn(CC#Cc2ccc(OC)c(C(=O)Nc3csc4c3CCCC4)c2)nn1,KTHVTKXHBRITIZ-UHFFFAOYSA-N
32010
+ rxn:3:43217:20057:67869,CCc1cc(-c2cn(CC#Cc3ccc(OC)c(C(=O)NC4COC5(COC5)C4)c3)nn2)n(CC2CC2(F)F)n1,HCFPJLBSXHAJRS-UHFFFAOYSA-N
32011
+ rxn:3:43242:8620:65938,CSc1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c(C(=O)NCC2COCCS(=O)(=O)C2)n1,OGDUXKKFDQQNOZ-UHFFFAOYSA-N
32012
+ rxn:3:44001:7852:66394,CC(NC(=O)c1sccc1C#CCCn1cc(C2(N(C)C)CCN(C)CC2)nn1)C1CC1(F)F,YNWBWNLUKFUUGH-UHFFFAOYSA-N
32013
+ rxn:3:44002:23143:70075,CCN1CC(c2cn(CCC#Cc3ccc(C(=O)NCC4(OC)CCSC4)s3)nn2)C1,ZJFPKOZSHQVMOC-UHFFFAOYSA-N
32014
+ rxn:3:44005:8620:69401,COCCCNC(=O)c1cscc1C#CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,ZYZILKCEVSXTOP-UHFFFAOYSA-N
32015
+ rxn:3:44414:7852:66394,CC(NC(=O)c1ncc(C#CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)cn1)C1CC1(F)F,IXBUUEXWFQEWHH-UHFFFAOYSA-N
32016
+ rxn:3:44414:7852:68216,CC1C(CNC(=O)c2ncc(C#CCCn3cc(C4(N(C)C)CCN(C)CC4)nn3)cn2)C1(F)F,MIFLBUQPVMOBNU-UHFFFAOYSA-N
32017
+ rxn:3:44414:8620:69401,COCCCNC(=O)c1ncc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,HIEFDPGRULPAMK-UHFFFAOYSA-N
32018
+ rxn:3:44513:8620:69401,COCCCNC(=O)c1ccc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,GKOFDUZODFZRES-UHFFFAOYSA-N
32019
+ rxn:3:44515:7852:66394,CC(NC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1)C1CC1(F)F,KHJKWTYNJDVKCC-UHFFFAOYSA-N
32020
+ rxn:3:44515:8620:69067,COC(C)CNC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,PJPVRPROTFFIOC-UHFFFAOYSA-N
32021
+ rxn:3:44515:8620:69401,COCCCNC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,TYOTZMHLLVNSSX-UHFFFAOYSA-N
32022
+ rxn:3:44515:8620:69632,CO[C@@H](C)CNC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,PJPVRPROTFFIOC-SFHVURJKSA-N
32023
+ rxn:3:44515:8620:69936,Cc1csc(C)c1NC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,JDKVZAAKLVGQOB-UHFFFAOYSA-N
32024
+ rxn:3:44703:6402:68710,CCS(=O)(=O)C1CCCC(NC(=O)c2ccc(F)c(C#CCCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)c2)C1,CAIJHKSLRVPBSD-UHFFFAOYSA-N
32025
+ rxn:3:4:47746:128514,CN(C)c1ccc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)N[C@H]5C[C@H](C(C)(C)C)C5)cn(C5CC5)c4c3F)nn2)nn1,FKXPPIXNRZRDHM-WKILWMFISA-N
32026
+ rxn:3:4:47746:83246,CN(C)c1ccc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)N[C@H]5C[C@@H](C(C)(C)C)C5)cn(C5CC5)c4c3F)nn2)nn1,FKXPPIXNRZRDHM-IYBDPMFKSA-N
32027
+ rxn:3:44820:7852:69597,C[C@H]1CC[C@@H]1NC(=O)c1cc(C#CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)cnc1F,ZLMQFQLGYIKEAQ-RXVVDRJESA-N
32028
+ rxn:3:44822:16782:67068,Cc1c(-c2cn(CCC#Cc3cc(C(=O)N[C@@H]4CCC4(F)F)c(F)cn3)nn2)cnn1CCN(C)C,KQDGLQSQKQRTMM-JOCHJYFZSA-N
32029
+ rxn:3:44824:6404:66276,CN1CCCN(c2ncc(-c3cn(CCC#Cc4nccc(C(=O)NC[C@]56C[C@H]5CS(=O)(=O)C6)c4F)nn3)cn2)CC1,CPVNMMBJCVCCFC-KMRXNPHXSA-N
32030
+ rxn:3:44824:7852:68255,CC(C)c1ccc(NC(=O)c2ccnc(C#CCCn3cc(C4(N(C)C)CCN(C)CC4)nn3)c2F)s1,QVOGYEQJPMXITN-UHFFFAOYSA-N
32031
+ rxn:3:44824:7852:69597,C[C@H]1CC[C@@H]1NC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F,AMEJMLGKKYYKPV-ICSRJNTNSA-N
32032
+ rxn:3:44824:7852:69936,Cc1csc(C)c1NC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F,KEUUFPHJPMOQGB-UHFFFAOYSA-N
32033
+ rxn:3:47746:16782:67806,Cc1c(-c2cn(-c3c(F)cc4c(=O)c(C(=O)N[C@@H]5CCCC(F)(F)C5)cn(C5CC5)c4c3F)nn2)cnn1CCN(C)C,PJEZFPANBULJSJ-QGZVFWFLSA-N
32034
+ rxn:3:47746:16782:69006,Cc1c(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NCC5(C)CCO5)cn(C5CC5)c4c3F)nn2)cnn1CCN(C)C,JWQSVIWKWGHVPJ-UHFFFAOYSA-N
32035
+ rxn:3:47746:17887:66280,CCCc1ccnc(-n2nccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5CC(OC)C56CCC6)cn(C5CC5)c4c3F)nn2)c1,JVAHHYDDPRXJDW-UHFFFAOYSA-N
32036
+ rxn:3:47746:28143:66699,C[C@H](NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c(F)cc2c1=O)c1ccsc1,RDSVYZKANOKBNA-JENIJYKNSA-N
32037
+ rxn:3:47746:6402:67307,COc1sc2c(c1CNC(=O)c1cn(C3CC3)c3c(F)c(-n4cc(-c5cnc(N6CCCCCC6)nc5)nn4)c(F)cc3c1=O)CCCO2,XMCVOUBCYSMKOJ-UHFFFAOYSA-N
32038
+ rxn:3:47746:6404:69332,CN1CCCN(c2ncc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)NCc6sccc6OCC6CCCO6)cn(C6CC6)c5c4F)nn3)cn2)CC1,LYHWFLBFMYIYMK-UHFFFAOYSA-N
32039
+ rxn:3:49937:28143:67474,CCC1C(F)(F)C12CCC(NC(=O)c1[nH]ncc1C1C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C1(F)F)CC2,MVZKKQKYEUFYPE-VRSIBDHCSA-N
32040
+ rxn:3:50033:28143:66915,C[C@H](NC(=O)c1cnc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)s1)C1(C)CC1,RIDTZICIEHURNX-ARVPZQKOSA-N
32041
+ rxn:3:50034:28143:66915,C[C@H](NC(=O)c1csc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)n1)C1(C)CC1,BDDPUOLKEKUGCQ-ARVPZQKOSA-N
32042
+ rxn:3:50034:7852:69597,C[C@H]1CC[C@@H]1NC(=O)c1csc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)n1,YUNKFOQWZZBLJS-QCTRZYONSA-N
32043
+ rxn:3:50319:6402:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)c1ncc(C2C(Cn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)cn1,IOVPGSXZQVBUST-UHFFFAOYSA-N
32044
+ rxn:3:50431:28143:66915,C[C@H](NC(=O)c1ccc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)cn1)C1(C)CC1,AARUXOSNGYJWSI-DVESIVQUSA-N
32045
+ rxn:3:50434:28143:66915,C[C@H](NC(=O)c1ccnc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)c1)C1(C)CC1,SJLQVSFJHNQTKM-DVESIVQUSA-N
32046
+ rxn:3:50439:28143:66915,C[C@H](NC(=O)c1cc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)ccn1)C1(C)CC1,MOGUHSNLICUDAV-DVESIVQUSA-N
32047
+ rxn:3:50788:10393:66280,COC1CC(NC(=O)[C@H](C)n2cc(C3C(Cn4cc(CSc5ncnc6sc7c(c56)CCCC7)nn4)C3(F)F)cn2)C12CCC2,VQZHQWDENKVBII-VRIOMGQNSA-N
32048
+ rxn:3:50788:28143:65952,C[C@@H](C(=O)NOC1CCOC1)n1cc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)cn1,GUGRPWQABDTUSG-KJNOSZNRSA-N
32049
+ rxn:3:50841:28143:66280,COC1CC(NC(=O)c2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C12CCC2,VYASESMQELZROE-CNXLZVEISA-N
32050
+ rxn:3:50841:28143:66475,C[C@H]1CC[C@H](NC(=O)c2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C1,MOYJVWWZVZYXKR-RFCWGCEYSA-N
32051
+ rxn:3:50841:28143:68531,CSC1CC(CNC(=O)c2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C1,IIPFKAYHKRSQMY-YIYYWYBVSA-N
32052
+ rxn:3:50841:28143:68867,CC1CCC(C)(NC(=O)c2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C1,JWZOFUANBGEWOT-QGPGESLZSA-N
32053
+ rxn:3:50844:28143:66475,C[C@H]1CC[C@H](NC(=O)c2ccnc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,SQTJPXJVTQHAJV-CPIDIKAKSA-N
32054
+ rxn:3:50844:28143:68531,CSC1CC(CNC(=O)c2ccnc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,HRXOWIWVMIPYPV-HRBUAXEUSA-N
32055
+ rxn:3:51042:6402:66645,COc1ccc(C2C(Cn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)cc1C(=O)NC[C@H]1C[C@H](S(C)(=O)=O)C1,FLBAEXCDCDSDGO-SFMQEKDUSA-N
32056
+ rxn:3:51060:18701:69969,CCn1cc(-c2cn(CC3C(c4ccc(C(=O)N[C@H]5CC56CC6)c(OC)c4)C3(F)F)nn2)c(C2CC2)n1,ZOKJXILLORKGOG-UTCTYZAISA-N
32057
+ rxn:3:51060:6404:67014,CCO[C@@H]1COCC[C@@H]1NC(=O)c1ccc(C2C(Cn3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)C2(F)F)cc1OC,WEVMRVPXKXFBJH-VZBLPSLPSA-N
32058
+ rxn:3:52965:6402:68579,CO[C@@H]1CC[C@H]1NC(=O)c1c(F)ccc(C2CC2CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,TXGZTMWOLHAYJZ-BCNODSIZSA-N
32059
+ rxn:3:53841:18701:69020,CCn1cc(-c2cn(CCC3C(c4scnc4C(=O)N[C@H]4COC5(CCOCC5)[C@@H]4OC)C3(F)F)nn2)c(C2CC2)n1,GZHJVRJTKRQRQS-DKDZDISHSA-N
32060
+ rxn:3:53843:28143:69597,C[C@H]1CC[C@@H]1NC(=O)c1csc(C2C(CCn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)n1,ZWWHLBZVTQAIIZ-BXGDEWMESA-N
32061
+ rxn:3:54100:28143:66719,COC[C@H]1CCC[C@H]1NC(=O)c1ncc(C2C(CCn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)cn1,PDOINQOLKWPUJX-CNIWQIGLSA-N
32062
+ rxn:3:54516:28143:66475,C[C@H]1CC[C@H](NC(=O)c2cc(C3C(CCn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cnc2F)C1,SKUTYSCEISPLSK-BMDUMETFSA-N
32063
+ rxn:3:54519:28143:66475,C[C@H]1CC[C@H](NC(=O)c2ccnc(C3C(CCn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)c2F)C1,NLILVTLCQZAWRH-UWBWTVKLSA-N
32064
+ rxn:3:54519:28143:69597,C[C@H]1CC[C@@H]1NC(=O)c1ccnc(C2C(CCn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)c1F,RNGRBBSENXQTLA-GSUKOEEZSA-N
32065
+ rxn:3:5463:42685:107177,C[Si](C)(C)CCCNC(=O)c1ccc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)nc1,IOBHNEMUJFMHCL-UHFFFAOYSA-N
32066
+ rxn:3:5474:47746:128461,CN(C)c1ncc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC56CCCCC5C6(F)F)cn(C5CC5)c4c3F)nn2)cn1,ZGVHSQJBKUIRKL-UHFFFAOYSA-N
32067
+ rxn:3:5474:47746:66436,CO[C@H]1CCCC[C@H](NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5cnc(N(C)C)nc5)nn4)c(F)cc3c2=O)C1,FIOBURLFYBNDBA-HKUYNNGSSA-N
32068
+ rxn:3:5474:47746:93026,CO[C@@H]1COC[C@@H](NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5cnc(N(C)C)nc5)nn4)c(F)cc3c2=O)C1,DIUBUJJKTDMCRL-RDJZCZTQSA-N
32069
+ rxn:3:5474:61918:100874,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cnc(N(C)C)nc3)nn2)CS(=O)(=O)C1,LOQFFGBBPQRVTI-HNNXBMFYSA-N
32070
+ rxn:3:58229:28143:69161,CC(C)[C@@H]1C[C@H](NC(=O)c2cc(CCCn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)ncc2F)c2ccccc21,MROKPOHFWPVGCV-OMUOKKHMSA-N
32071
+ rxn:3:58230:8620:68700,Cc1c(NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2F)ccc2c1COC2,RMGXONACIGOIRG-UHFFFAOYSA-N
32072
+ rxn:3:58340:6402:67014,CCO[C@@H]1COCC[C@@H]1NC(=O)c1c(F)ccc(CCCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,NMYZSAIKGPWBQD-UKILVPOCSA-N
32073
+ rxn:3:5864:51071:134260,CSc1ncc(C2C(Cn3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2(F)F)c(C(=O)N[C@H]2C[C@@H](SC)C2)n1,PVPMZUQRZJOTJG-ZRVNPNCUSA-N
32074
+ rxn:3:5864:51071:96838,CSc1ncc(C2C(Cn3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2(F)F)c(C(=O)NC2COCOC2)n1,IYYVLLUANHKQRP-UHFFFAOYSA-N
32075
+ rxn:3:5864:51307:93026,CO[C@@H]1COC[C@@H](NC(=O)c2n[nH]c3ccc(C4C(Cn5cc(-c6ccc7nccc(N(C)C)c7c6)nn5)C4(F)F)cc23)C1,LXBATDWSCPVVMW-YZSNRTRSSA-N
32076
+ rxn:3:59446:8620:68525,COCc1cc(C#CCNC(=O)[C@H]2C[C@@H](n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)cs1,GZGYSSQWKZTRBI-KDURUIRLSA-N
32077
+ rxn:3:59852:191:66221,COc1sc2c(c1CNC(=O)C1CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5ccnn5CC(F)(F)F)nn4)C3)CCO1)CCC2,WMDWEAYILKIJEP-JGUPTHKFSA-N
32078
+ rxn:3:59852:3937:68220,Cn1ccc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6CC(C[Si](C)(C)C)C6)C5)C4)nn3)ccnc21,XOXCTRUXLDBUNQ-HXFXWIGJSA-N
32079
+ rxn:3:59852:441:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccnc5c(F)cccc45)nn3)C2)CCO1,RDJPWYCKICYKIC-WDYQXYHBSA-N
32080
+ rxn:3:59852:6124:68090,Cn1ncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(CS(=O)(=O)F)c5)C4)C3)nn2)c1C1CCCC1,JTYNDRZVHPGBIQ-QEHQQCFTSA-N
32081
+ rxn:3:59852:7698:66021,Cn1ccc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(C)(=O)=O)CCCC6)C5)C4)nn3)ncnc21,ZNVDEZBJFZNAGX-YHNKWQPZSA-N
32082
+ rxn:3:60078:8620:68782,CSC[C@@H]1CC[C@H]1CNC(=O)c1cc2n(CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)ccn2n1,FNBVXSVAPUZGHQ-OALUTQOASA-N
32083
+ rxn:3:60580:8620:70046,C=CC[C@@H](C(=O)NCCC#Cc1c(C)cccc1C)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,WSQDIMYTTFWRGZ-QHCPKHFHSA-N
32084
+ rxn:3:62035:6402:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)c1cccc(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1,OABMIHNPXUJUDB-UHFFFAOYSA-N
32085
+ rxn:3:62284:28143:67830,CC(C)C[C@@H](C(=O)NC(C)CC(C)(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,GLEFTBOLBUFMLH-PHSGOXPASA-N
32086
+ rxn:3:6382:47746:75778,CN(C)c1ccnc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)N[C@H]5CC[C@H](C(C)(C)F)CC5)cn(C5CC5)c4c3F)nn2)n1,FCIITFVGLPWONQ-QAQDUYKDSA-N
32087
+ rxn:3:6382:47746:93026,CO[C@@H]1COC[C@@H](NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5nccc(N(C)C)n5)nn4)c(F)cc3c2=O)C1,TWFAAIOSVJDIEH-HOCLYGCPSA-N
32088
+ rxn:3:6382:60338:136349,CO[C@@H]1[C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nccc(N(C)C)n4)nn3)c2)COC12CCC2,YSSFIOBUOHEWMB-FXAWDEMLSA-N
32089
+ rxn:3:6389:43040:107415,CCc1cnc(-c2cn(CC#Cc3cnc(F)c(C(=O)N[C@H]4CC[C@H](OCCOC)CC4)c3)nn2)nc1,IBYDNMCKLZOQCQ-MEMLXQNLSA-N
32090
+ rxn:3:6392:64961:111610,O=C(NC1(COS(=O)(=O)[O-])CCCC1)c1cnc(N2CC(Cn3cc(-c4nccn5nccc45)nn3)CC2=O)nc1,ISIOJWYBIKZTPE-UHFFFAOYSA-M
32091
+ rxn:3:6402:51071:121443,CSc1ncc(C2C(Cn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)c(C(=O)NOS(C)(=O)=O)n1,XEFFYLGKNOKGFU-UHFFFAOYSA-N
32092
+ rxn:3:6403:51071:121443,CSc1ncc(C2C(Cn3cc(-c4cnc(N5CCN(C)CC5)nc4)nn3)C2(F)F)c(C(=O)NOS(C)(=O)=O)n1,KILPGQQOXJLURF-UHFFFAOYSA-N
32093
+ rxn:3:6404:51071:121443,CSc1ncc(C2C(Cn3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)C2(F)F)c(C(=O)NOS(C)(=O)=O)n1,JLMGRVIXIYPVSU-UHFFFAOYSA-N
32094
+ rxn:3:6405:64740:111610,N#Cc1ncc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)nn4)C3)nn2)cn1,OHOFOXRQWWPORM-UHFFFAOYSA-M
32095
+ rxn:3:6448:43217:86559,C=CCCCn1cc(-c2cn(CC#Cc3ccc(OC)c(C(=O)NC4C(F)(F)C45CC5)c3)nn2)cn1,GMJCHZWJFREOQR-UHFFFAOYSA-N
32096
+ rxn:3:64902:11707:70075,C=CCn1cc(-c2cn(CC3CC(=O)N(c4ccncc4C(=O)NCC4(OC)CCSC4)C3)nn2)cn1,FJCDKAJIOIUSMS-UHFFFAOYSA-N
32097
+ rxn:3:64902:9334:67806,N#Cc1cc2c(nc1SCc1cn(CC3CC(=O)N(c4ccncc4C(=O)N[C@@H]4CCCC(F)(F)C4)C3)nn1)CCCCC2,NIFDBHKXVNMCLS-GWQXNCQPSA-N
32098
+ rxn:3:64994:6450:66719,C=C(C)Cn1cc(-c2cn(CC3CC(=O)N(c4ncccc4C(=O)N[C@@H]4CCC[C@@H]4COC)C3)nn2)cn1,PAGQKXCGPPLDPO-CXAYOUKQSA-N
32099
+ rxn:3:65549:6137:69632,CCn1ncc(-c2cn(CC3CC(=O)N(c4nccnc4C(=O)NC[C@H](C)OC)C3)nn2)c1C1CC1,UHYGZVYTGDZLAZ-VYRBHSGPSA-N
32100
+ rxn:3:65549:8658:69101,CSc1ncc(-c2cn(CC3CC(=O)N(c4nccnc4C(=O)N[C@H]4C[C@@H](OCC(C)C)C4)C3)nn2)n1C,IGKWLZHNLCNNBZ-AYHJJNSGSA-N
32101
+ rxn:3:6614:61524:99561,CCOC1(CNC(=O)C2(n3cc(Cn4ccn5ncc(C#N)c45)nn3)CCCC2)CS(=O)(=O)C1,HDOLZBDKWFFXRW-UHFFFAOYSA-N
32102
+ rxn:3:6644:42987:111610,C[C@@H](C(=O)NC1(COS(=O)(=O)[O-])CCCC1)n1cc(C#CCn2cc(Cn3ccn4nccc34)nn2)cn1,CDOXMKKLKLFWKY-SFHVURJKSA-M
32103
+ rxn:3:6644:43242:111610,CSc1ncc(C#CCn2cc(Cn3ccn4nccc34)nn2)c(C(=O)NC2(COS(=O)(=O)[O-])CCCC2)n1,DXLVAIPMFAAINI-UHFFFAOYSA-M
32104
+ rxn:3:7049:59969:129999,O=C(Nc1ccccc1OS(=O)(=O)F)[C@@]12C[C@@H](n3cc(-c4cccnc4N4CCCCCC4)nn3)[C@@H]1C2,KXKRYSBUOGIEEV-HCYUJWNOSA-N
32105
+ rxn:3:7121:49937:139937,CC1Cc2cc3c(c(NC(=O)c4[nH]ncc4C4C(Cn5cc([C@@H]6C[C@@H]6CN(C)C)nn5)C4(F)F)c21)CCC3,RTGXVEMOHDPOAV-HSCHGKNISA-N
32106
+ rxn:3:7664:43044:85579,CCOC1(CNC(=O)c2ccnc(C#CCn3cc(-c4ncncc4F)nn3)c2F)CCCS(=O)(=O)C1,MQTYWBAUVFIMOU-UHFFFAOYSA-N
32107
+ rxn:3:808:42679:130831,COCCO[C@H]1CC[C@H](NC(=O)c2cncc(C#CCn3cc(CCCF)nn3)c2)C1,RRAKJMAJIQRXPP-FPOVZHCZSA-N
32108
+ rxn:3:8541:59969:105874,CC1CC(C)C(F)C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(F)c(C#N)c(F)c5)nn4)[C@@H]2C3)C1,RBBMQRIMBNCZML-QOQOYABPSA-N
32109
+ rxn:3:8541:59969:126231,CC1CC(C)C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(F)c(C#N)c(F)c5)nn4)[C@@H]2C3)C(F)C1,VLUYPOOTHBJKDM-QOQOYABPSA-N
32110
+ rxn:3:8620:42128:108690,COCONC(=O)c1sccc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,WJBVRZDQVWLJLB-UHFFFAOYSA-N
32111
+ rxn:3:8620:42683:134916,C=C=CCNC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,CSKHTLCTYXBVLP-UHFFFAOYSA-N
32112
+ rxn:3:8634:44824:100622,CCC(F)(F)CNC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC3)nn2)c1F,CRJFJAZOTQAAIZ-UHFFFAOYSA-N
32113
+ rxn:3:8634:44824:117547,CC#CCONC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC3)nn2)c1F,YEANRMUDSSZAAR-UHFFFAOYSA-N
32114
+ rxn:3:8634:44824:128305,CC[C@H](F)CNC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC3)nn2)c1F,KOLLDPIZMCKMDG-INIZCTEOSA-N
32115
+ rxn:3:9:51071:92547,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)n1,GVDZJRCLQHMQOR-UHFFFAOYSA-N
32116
+ rxn:3:981:60078:99561,CCOC1(CNC(=O)c2cc3n(CCn4cc(C(C)N(C)C)nn4)ccn3n2)CS(=O)(=O)C1,GYMPUXPTLYXIEH-UHFFFAOYSA-N