Molecule_ID,SMILES,InChI_Key
rxn:4:205365:229040,Cc1cccc(-c2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1Cl,HRSNCIBEWNCYCN-UHFFFAOYSA-N
rxn:4:217367:229322,O=[N+]([O-])c1cc(F)cc2[nH]nc(-c3sccc3Cl)c12,MBXURUZYDZUBJZ-UHFFFAOYSA-N
rxn:4:208126:229239,CSc1ccsc1-c1snc(C)c1[N+](=O)[O-],LUFQAJFHJWSGPG-UHFFFAOYSA-N
rxn:4:179653:227804,O=[N+]([O-])c1cc(-c2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)c([N+](=O)[O-])s1,NLBPBQPQZFEBOR-UHFFFAOYSA-N
rxn:4:205736:229229,N#Cc1cscc1-c1cnccc1CN1C(=O)C=CC1=O,ZGLNEVQEJLNGSS-UHFFFAOYSA-N
rxn:4:195172:223421,CNC(C)c1ccc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)s1,VUEWWNPTWWWUFF-UHFFFAOYSA-N
rxn:4:215391:228831,Cc1c(F)ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1Cl,IOZHMSHGOZFGPW-UHFFFAOYSA-N
rxn:4:217357:229322,O=[N+]([O-])c1cc(-c2sccc2Cl)cc2[nH]nc(Cl)c12,ASETWUXSIBWCQM-UHFFFAOYSA-N
rxn:4:221015:224775,FC(F)(F)c1ncc(-c2cnc(Cl)c3nncn23)cc1C1CCCC1,NRWIGXXSDJEJER-UHFFFAOYSA-N
rxn:4:220967:227453,Cc1ccc(-c2ccc(-c3ncnc4[nH]cnc34)s2)s1,LPSJSGJDSMTNQC-UHFFFAOYSA-N
rxn:4:211646:227804,O=[N+]([O-])c1cc(-c2cc(F)c3c(Cl)n[nH]c3c2)c([N+](=O)[O-])s1,PHRYKBNTNNJFOS-UHFFFAOYSA-N
rxn:4:215391:229044,Cc1cc(Cl)cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,HALWMHVZNBSYIR-UHFFFAOYSA-N
rxn:4:195161:226862,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cccc(OC(F)(F)F)c2F)c1,NTFURZQAXINOBN-UHFFFAOYSA-N
rxn:4:205365:229288,Cc1ccc(-c2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)s1,OQSWNKDTSIKVON-UHFFFAOYSA-N
rxn:4:216555:229086,CC(=O)c1ccc(-c2cc(-c3nccs3)nc(Cl)n2)s1,HPRRLJIOYXICKM-UHFFFAOYSA-N
rxn:4:215391:229042,Cc1cccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1F,ACNONSIFZJJCPZ-UHFFFAOYSA-N
rxn:4:215391:228819,Cc1cc(Cl)cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1F,WUNNCMZHXOIVTI-UHFFFAOYSA-N
rxn:4:215391:229040,Cc1cccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1Cl,GELUQUZGLBGJLS-UHFFFAOYSA-N
rxn:4:195161:226047,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)c(F)c2F)c1,USVRKUYDPORPCU-UHFFFAOYSA-N
rxn:4:188744:228951,COc1cc(-c2ccc(Cl)c(F)c2F)ccc1C=C[N+](=O)[O-],YTOCVSRUHPUVKR-UHFFFAOYSA-N
rxn:4:207986:229184,N#Cc1nc(-c2cnc(F)c(Cl)c2)sc1Cl,FSGOYTHILCKZLQ-UHFFFAOYSA-N
rxn:4:191957:225283,CCC(C)c1cc(-c2cc([N+](=O)[O-])cc(S(F)(F)(F)(F)F)c2)cnc1C(F)(F)F,SAALSOJGXDOAPJ-UHFFFAOYSA-N
rxn:4:220587:225283,CCC(C)c1cc(-c2ncnc(-c3cscn3)n2)cnc1C(F)(F)F,PZLVXZUHMNVDBY-UHFFFAOYSA-N
rxn:4:215391:229038,Cc1ccc(Cl)c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,QLHBTMXDFUAOTF-UHFFFAOYSA-N
rxn:4:215391:228837,Cc1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c(F)c1Cl,UQQRTGXPIYIZLS-UHFFFAOYSA-N
rxn:4:217357:229324,O=[N+]([O-])c1cc(-c2cc(Cl)cs2)cc2[nH]nc(Cl)c12,NPSIWRIEZABASE-UHFFFAOYSA-N
rxn:4:215391:228843,Cc1cc(F)cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1Cl,ZQDQYNKVALAEQO-UHFFFAOYSA-N
rxn:4:217357:229320,O=[N+]([O-])c1cc(-c2cc(F)cs2)cc2[nH]nc(Cl)c12,LXAVVCGGHYZVFM-UHFFFAOYSA-N
rxn:4:205736:229273,COc1ncsc1-c1cnccc1CN1C(=O)C=CC1=O,KZHQPAUKYPHSRP-UHFFFAOYSA-N
rxn:4:207990:229186,O=[N+]([O-])c1csnc1-c1cc(F)ncc1Cl,JQFSYFJKRCXSCK-UHFFFAOYSA-N
rxn:4:192118:225283,CCC(C)c1cc(-c2cc([N+](=O)[O-])c(C)c(C(F)(F)F)c2)cnc1C(F)(F)F,DAORWEIVNDVFEY-UHFFFAOYSA-N
rxn:4:195157:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c1,BBIYSBPSVXITNX-UHFFFAOYSA-N
rxn:4:192111:227787,N#Cc1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc(C2CC2(F)F)c1,PCXVWEJDWPOQNA-UHFFFAOYSA-N
rxn:4:211658:228384,Fc1cc2[nH]ncc2c(-c2ccc(-c3nccs3)s2)c1Cl,GKKVHVRELLPNPO-UHFFFAOYSA-N
rxn:4:195172:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c1,KZHYLFLZLSPZDI-UHFFFAOYSA-N
rxn:4:207994:229239,CSc1ccsc1-c1sncc1[N+](=O)[O-],KYRUGBYZJUQGRB-UHFFFAOYSA-N
rxn:1:48486:29057,Cc1ccsc1C(O)C(O)CCn1cc(C(CC=C(F)B2OC(C)(C)C(C)(C)O2)C2CC2)nn1,JHECXLAUHYBHKZ-UHFFFAOYSA-N
rxn:1:62384:29052,CC1(C)OB(C(F)=CCCc2cn(CCCB(O)O)nn2)OC1(C)C,OSKPQAUSCUMUOY-UHFFFAOYSA-N
rxn:1:52104:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2nc(Cl)ccc2O)nn1,OMWZGIJSKZRMCR-UHFFFAOYSA-N
rxn:1:59222:29057,CC1(C)OB(C(F)=CCC(c2cn(CCCCc3ccc(O)c(O)c3O)nn2)C2CC2)OC1(C)C,LSCOWAIFAJUHOV-UHFFFAOYSA-N
rxn:1:62384:34197,Cc1oncc1C(=O)Nc1ncc(Br)nc1-c1cn(CCCB(O)O)nn1,ILDLUDKPWWRCFF-UHFFFAOYSA-N
rxn:1:48424:29057,Cc1cc(C(O)C(O)Cn2cc(C(CC=C(F)B3OC(C)(C)C(C)(C)O3)C3CC3)nn2)c(C)s1,UJNJBGGKNJUCBU-UHFFFAOYSA-N
rxn:1:62688:27850,CC(C)(CCC(=O)O)c1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cc1,NVFILRKNDFUGAI-UHFFFAOYSA-N
rxn:1:43716:32172,Nc1nc(-c2cn(CC#Cc3ccc(C(=O)O)cc3Br)nn2)c2scc(Br)c2n1,QYBKDEBZVJIPFO-UHFFFAOYSA-N
rxn:1:40926:22715,CC(C)c1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)cnc4Cl)nn3)c2)c(Br)c1Br,NDAMDFDYBBBTNX-UHFFFAOYSA-N
rxn:1:61592:38378,CC1(C)OB(c2cccc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)OC1(C)C,FRIBZYUFTTZQPY-JKSUJKDBSA-N
rxn:1:49432:39255,S=C=NCc1cn(C2(CI)CCNC2)nn1,HJTAXHSDZKZJDC-UHFFFAOYSA-N
rxn:1:40926:22856,CCCc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)cnc4Cl)nn3)c2)c(Br)c1Br,QHGHQSOIXUAJCV-UHFFFAOYSA-N
rxn:1:60977:29061,CC1CN(C(=O)Cn2cc(CC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)CC1CO,QWBWKMNBLFKRGN-UHFFFAOYSA-N
rxn:1:61592:31878,CC1(C)OB(Cc2cn([C@@H](CCl)[C@H](O)CCl)nn2)OC1(C)C,FJYKAYASVSSJDE-WDEREUQCSA-N
rxn:1:60111:29057,CC1(C)OB(C(F)=CCC(c2cn(I)nn2)C2CC2)OC1(C)C,SHDIMTHSYCRXSY-UHFFFAOYSA-N
rxn:1:62384:34423,CC1CC(C(=O)Nc2ncc(Br)nc2-c2cn(CCCB(O)O)nn2)C1,SKIQMYPMXKIDMR-UHFFFAOYSA-N
rxn:1:60111:2212,CC1(C(=O)c2cn(I)nn2)COCC1N,NSFRJGLIRLPMJQ-UHFFFAOYSA-N
rxn:1:61699:29054,CC1(C)OB(C(F)=CC2(Cc3cn(C(=O)C45CC6CC(CC(C6)C4)C5)nn3)CC(F)(F)C2)OC1(C)C,XTZULILSKAWQEF-UHFFFAOYSA-N
rxn:1:62688:32180,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCc2cc(Br)ccc21,CKFSBADOZDGAPH-UHFFFAOYSA-N
rxn:1:60111:26070,O=C1CC(c2cn(I)nn2)CN1CCS,SQKGMWRLIXWXPX-UHFFFAOYSA-N
rxn:1:58983:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2ccc(N)c(Cl)n2)nn1,AWMQGMHOSMBMBQ-UHFFFAOYSA-N
rxn:1:40926:22713,CC(C)c1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)cnc4Cl)nn3)c2)c(Cl)c1I,NHENMWAJLDLBKJ-UHFFFAOYSA-N
rxn:1:61592:7829,O[C@H](CCl)[C@H](CCl)n1cc([B-](F)(F)F)nn1,DKDHHOFWKCEPDM-CRCLSJGQSA-N
rxn:1:62688:6347,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,XYHFTFUOUCJQNQ-UHFFFAOYSA-N
rxn:1:62688:6339,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSCC1,ZCMZKLSYZOIVIR-UHFFFAOYSA-N
rxn:1:43696:586,OB(O)c1cn(CC#Cc2c(Br)cc(F)cc2Br)nn1,JLGWCHCLSZZVMP-UHFFFAOYSA-N
rxn:1:62688:9264,O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,GTGAIPRUTXQDJN-UHFFFAOYSA-N
rxn:1:59583:23169,CC(C)CN1CCC(c2cn(CC(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)CC1,TWSSZTYJONQORV-UHFFFAOYSA-N
rxn:1:62688:23200,NCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,VQARENPLAIXDGF-UHFFFAOYSA-N
rxn:1:60111:31878,CC1(C)OB(Cc2cn(I)nn2)OC1(C)C,GWCTVCYQLKJXPO-UHFFFAOYSA-N
rxn:1:60111:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(I)nn1,SLBKKAIGVWQBHF-UHFFFAOYSA-N
rxn:1:62688:6349,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,YMEHOBMKDBRJRA-UHFFFAOYSA-N
rxn:5:198299:226824:227421,Cc1cc(-c2ccc(-c3ccccn3)s2)c(-c2ccc(-c3nccs3)nc2F)c[n+]1[O-],VGGPLVJEAMVRAJ-UHFFFAOYSA-N
rxn:5:195609:229239:228384,CSc1ccsc1-c1c(-c2ccc(-c3nccs3)s2)cc(C)cc1[N+](=O)[O-],GVKGJKIZZLIGBE-UHFFFAOYSA-N
rxn:5:198495:227633:226688,Cc1nc(-c2nccs2)ccc1-c1cc(-c2ccc(-c3ncccn3)s2)cc2c1=CC(=O)N=2,XNNMFIXJPITZIY-UHFFFAOYSA-N
rxn:5:195438:227731:227728,CC(=O)c1cc(-c2cnc(-c3nccs3)nc2)c(-c2cnc(-c3cscn3)nc2)cn1,WZDYNTYDQKOIIX-UHFFFAOYSA-N
rxn:5:195332:229273:229270,COc1ncsc1-c1c(SC)ccnc1-c1cnc(C#N)s1,ZJWGIHHIZJZBEF-UHFFFAOYSA-N
rxn:5:198495:223329:229076,Cc1cc(C#N)sc1-c1cc(-c2c(C)ccc3cn[nH]c23)cc2c1=CC(=O)N=2,DGLVOWCMBHDEPF-UHFFFAOYSA-N
rxn:5:198417:228623:229120,Cn1cccc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1=O,JBVKZJXHMUEOFE-UHFFFAOYSA-N
rxn:5:194947:227431:228274,CSc1cc(-c2c(C#N)cccc2-c2ccc(-c3cscn3)cc2)c(F)cc1C,CKWPXUFCCPGPBW-UHFFFAOYSA-N
rxn:5:198417:227630:223239,c1cnc(-c2csc(-c3cc4nccc(-c5cncc(C6CCCN6)c5)c4s3)c2)cn1,BGEZBINQXFLSCY-UHFFFAOYSA-N
rxn:5:198409:222413:229281,Cc1cc(S(N)(=O)=O)ccc1-c1cc2ccc(-c3cnc(F)cn3)nc2s1,VKXUKYMVGNGKJH-UHFFFAOYSA-N
rxn:5:198417:226821:223239,Fc1nc(-c2cscn2)ccc1-c1cc2nccc(-c3cncc(C4CCCN4)c3)c2s1,UIQMPPQMOWAYLU-UHFFFAOYSA-N
rxn:5:195608:228384:229177,Cc1cc(-c2ccc(-c3nccs3)s2)c(-c2c(F)cncc2F)c([N+](=O)[O-])c1,QKGQLCQCOZMQNV-UHFFFAOYSA-N
rxn:5:198420:228384:229091,CC(=O)c1occc1-c1c(-c2ccc(-c3nccs3)s2)cnc2ccsc12,JMYDMDOWAYRXFN-UHFFFAOYSA-N
rxn:5:198417:228623:228922,COc1ccnc(F)c1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,OLWQKEGPBGFJIA-UHFFFAOYSA-N
rxn:5:198495:223421:228386,CNC(C)c1ccc(-c2cc(-c3cc(-c4nccs4)cs3)c3c(c2)=NC(=O)C=3)s1,KEPIQTVDYUCVNB-UHFFFAOYSA-N
rxn:5:198417:228002:228118,COc1cccc(-c2ccnc3cc(-c4sccc4C4CCCC4)sc23)c1C#N,VJRQBZWFWCSQEV-UHFFFAOYSA-N
rxn:5:198299:227429:226824,Cc1cc(-c2ccc(-c3nccs3)nc2F)c(-c2cncc(-c3cccs3)c2)c[n+]1[O-],WWOWJOLFUGCJFL-UHFFFAOYSA-N
rxn:5:198445:228384:229168,COc1nc(C)sc1-c1c(-c2ccc(-c3nccs3)s2)ccc2cnoc12,NHBGGKAQJASCRP-UHFFFAOYSA-N
rxn:5:198495:228892:229270,N#Cc1cc(-c2cc(-c3cnc(C#N)s3)c3c(c2)=NC(=O)C=3)cc(F)n1,CQKKICBMKWBDOT-UHFFFAOYSA-N
rxn:5:195608:228384:228930,CSc1c(-c2c(-c3ccc(-c4nccs4)s3)cc(C)cc2[N+](=O)[O-])ccnc1F,XCFXAWOQQWYLJR-UHFFFAOYSA-N
rxn:5:198417:228002:229059,N#Cc1ccncc1-c1ccnc2cc(-c3sccc3C3CCCC3)sc12,KJINLRLEBQKKOP-UHFFFAOYSA-N
rxn:5:198417:228623:228118,COc1cccc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1C#N,KIXLRKMWDMBTGT-UHFFFAOYSA-N
rxn:5:198424:228384:228923,CSc1ccnc(F)c1-c1noc2cccc(-c3ccc(-c4nccs4)s3)c12,CFWMDJZGEDIWJD-UHFFFAOYSA-N
rxn:5:198417:229012:229059,CC(C)c1ccsc1-c1cc2nccc(-c3cnccc3C#N)c2s1,NOQZYRNLOKQJFZ-UHFFFAOYSA-N
rxn:5:198420:228384:226688,Cc1nc(-c2nccs2)ccc1-c1c(-c2ccc(-c3nccs3)s2)cnc2ccsc12,UFJZTMSQBVWDCC-UHFFFAOYSA-N
rxn:5:198495:223421:229270,CNC(C)c1ccc(-c2cc(-c3cnc(C#N)s3)c3c(c2)=NC(=O)C=3)s1,UXUXREUKZBFVOY-UHFFFAOYSA-N
rxn:5:198495:227638:228692,CN(C)Cc1ccc(-c2cc(-c3cc(-c4ncccn4)cs3)cc3c2=CC(=O)N=3)s1,OSWRIDDAZMANFV-UHFFFAOYSA-N
rxn:5:198446:228386:229091,CC(=O)c1occc1-c1c(-c2cc(-c3nccs3)cs2)ccc2cnsc12,PBJOBABNMHGAJQ-UHFFFAOYSA-N
rxn:5:198417:223421:223421,CNC(C)c1ccc(-c2cc3nccc(-c4ccc(C(C)NC)s4)c3s2)s1,OLDMAZGNYYINBF-UHFFFAOYSA-N
rxn:5:195608:228384:229238,CSc1sccc1-c1c(-c2ccc(-c3nccs3)s2)cc(C)cc1[N+](=O)[O-],JPNSRONVLMMVJV-UHFFFAOYSA-N
rxn:5:194947:226824:228254,COc1ccc(-c2c(C#N)cccc2-c2ccc(-c3nccs3)nc2F)c(C)c1F,OFMOQJKZGFTSAY-UHFFFAOYSA-N
rxn:5:195608:228384:226041,Cc1cc(-c2ccc(-c3nccs3)s2)c(-c2c([N+](=O)[O-])cccc2C(F)(F)F)c([N+](=O)[O-])c1,SYKBWZDCFAVEAN-UHFFFAOYSA-N
rxn:5:195608:228384:228493,Cc1cc(-c2ccc(-c3nccs3)s2)c(-c2cc(F)c(F)c(F)c2F)c([N+](=O)[O-])c1,QYOHDIZDQFJFMU-UHFFFAOYSA-N
rxn:5:198299:226824:226456,Cc1cc(-c2ccc(-c3ccccc3F)s2)c(-c2ccc(-c3nccs3)nc2F)c[n+]1[O-],VQZXZEYGOJYMOR-UHFFFAOYSA-N
rxn:5:191236:228384:229168,COc1nc(C)sc1-c1c(SC#N)cccc1-c1ccc(-c2nccs2)s1,QAPQBQHVXIEUKU-UHFFFAOYSA-N
rxn:5:198446:228384:229091,CC(=O)c1occc1-c1c(-c2ccc(-c3nccs3)s2)ccc2cnsc12,POTBLGPRGMSWBB-UHFFFAOYSA-N
rxn:5:198495:223377:226688,Cc1nc(-c2nccs2)ccc1-c1cc(-c2cnc3c(c2)CC(=O)N3)cc2c1=CC(=O)N=2,LGKQFXZRWIUKSR-UHFFFAOYSA-N
rxn:5:194947:228384:228736,COc1nc(C)ccc1-c1c(C#N)cccc1-c1ccc(-c2nccs2)s1,OICVJTHVZCIIMX-UHFFFAOYSA-N
rxn:2:109930:143484,CC(Nc1cncc(-c2ccco2)n1)c1sc(-c2cccs2)nc1C1CC1,XHRPNBNHCKECMR-UHFFFAOYSA-N
rxn:2:138559:143484,CC(C)c1cnnc(NC(C)c2sc(-c3cccs3)nc2C2CC2)n1,SMSGGTKAVLZLEU-UHFFFAOYSA-N
rxn:2:166024:116292,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(-c4cnccn4)nc3C)cn12,NINRQVFVUGODMB-UHFFFAOYSA-N
rxn:2:118532:143484,CC(C)c1cnnc(NC(C)c2sc(-c3cccs3)nc2C2CC2)c1,JKDKZLKCYTTZGU-UHFFFAOYSA-N
rxn:2:88982:143484,CC(Nc1nc(-c2cscn2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,HCIOGUVDSGYZEX-UHFFFAOYSA-N
rxn:2:147757:110985,Cc1ccsc1-c1nc(=O)nc(NC(C)c2sc(-c3ccsc3)nc2C)[nH]1,NOMZXRQGANCNDF-UHFFFAOYSA-N
rxn:2:135655:143484,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3cccs3)nc2C2CC2)o1,ZXPKVZHCOJCBEC-UHFFFAOYSA-N
rxn:2:77559:110985,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3ccsc3)nc2C)[nH]1,YXRGDWXXGDZFGI-UHFFFAOYSA-N
rxn:2:133760:141213,Cc1ccsc1-c1ncc(C(C)Nc2ccc(-c3cscn3)cn2)s1,PYFNDPFGXLSDEW-UHFFFAOYSA-N
rxn:2:124995:155326,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1ncc(-c2cc3sccc3s2)cn1,KEXXXPYRFVFDTC-UHFFFAOYSA-N
rxn:2:94693:145452,COCc1nc(-c2nnc(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)s2)cs1,RMMYEZCEBMTBGY-UHFFFAOYSA-N
rxn:2:95836:147071,Cc1cc(=O)[nH]c2ccc(-c3ccc(C(C)Nc4nnc(-c5cnccn5)s4)s3)cc12,RPOXHFKSURHMEA-UHFFFAOYSA-N
rxn:2:137479:143484,CC(Nc1[nH]ncc1-c1ccccn1)c1sc(-c2cccs2)nc1C1CC1,QBEYHRODFVMDOX-UHFFFAOYSA-N
rxn:2:79634:143484,Cc1[nH]c(NC(C)c2sc(-c3cccs3)nc2C2CC2)nc2ncnc1-2,TZWRQYUGLSZNRJ-UHFFFAOYSA-N
rxn:2:124995:165126,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1ccc(-c2ccnc3[nH]ncc23)s1,GEKDGJJQBRDOLX-UHFFFAOYSA-N
rxn:2:96991:109355,CSc1c(NC(c2cn[nH]c2)c2cccs2)c(=O)c1=O,BRJYIIXHXKZSKA-UHFFFAOYSA-N
rxn:2:96991:136761,CSc1c(NC(c2ncc[nH]2)c2cccs2)c(=O)c1=O,WGLLUJRABMXBCV-UHFFFAOYSA-N
rxn:2:71353:143484,CC(Nc1nc(-c2nccs2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,FLUHLAGKDDMOFV-UHFFFAOYSA-N
rxn:2:86713:143484,CC(Nc1nn[nH]c1-c1ncc[nH]1)c1sc(-c2cccs2)nc1C1CC1,GQOCUGFKYBPYPS-UHFFFAOYSA-N
rxn:2:166301:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nn2c(-c3cccs3)nnc2s1,PGKBRQNBZCVNST-UHFFFAOYSA-N
rxn:2:156375:80888,Cc1cc(-c2nc(=O)nc(NC(C)c3cnc(-c4ccco4)s3)[nH]2)co1,YJIYRBXYYJUOSP-UHFFFAOYSA-N
rxn:2:68115:144730,Cc1c(C(C)Nc2cc(C3CCC3)nc(C3CC3)n2)cnc2nccnc12,LHEWCWRKUSRCML-UHFFFAOYSA-N
rxn:2:166245:153413,COc1cc(-c2cnc(C(C)Nc3nc(=O)nc(-c4occc4C)[nH]3)s2)ccn1,FMYAJDXCLKJVGZ-UHFFFAOYSA-N
rxn:2:73211:144730,Cc1c(C(C)Nc2cc(C3CCCCC3)nc(C3CC3)n2)cnc2nccnc12,JXRLEAQICHSBTJ-UHFFFAOYSA-N
rxn:2:142670:95550,Cc1nc(-c2nc(=O)nc(NC(C)c3sc(-c4cccs4)nc3C)[nH]2)cs1,PQHYYOOWFWQVPC-UHFFFAOYSA-N
rxn:2:121371:159230,CC(Nc1nnc(-c2c[nH]cn2)s1)c1sccc1-c1csc2c(=O)[nH]cnc12,WBNLUHWLNCKAEO-UHFFFAOYSA-N
rxn:2:77559:108175,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3cccnc3)nc2C)[nH]1,VAMPLGISEVZQTG-UHFFFAOYSA-N
rxn:2:136670:143484,CC(Nc1cccc(-c2nccs2)n1)c1sc(-c2cccs2)nc1C1CC1,MRYQHHRHJORQLN-UHFFFAOYSA-N
rxn:2:88801:143484,CC(Nc1ccc(-c2nccs2)nn1)c1sc(-c2cccs2)nc1C1CC1,RJOLRBCTIYBBBK-UHFFFAOYSA-N
rxn:2:125845:127220,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)s1,YEICCPFKQUHHSV-UHFFFAOYSA-N
rxn:2:118501:95550,Cc1ccsc1-c1nncc(NC(C)c2sc(-c3cccs3)nc2C)n1,XKRNWXBEIXBZJH-UHFFFAOYSA-N
rxn:2:147757:95954,Cc1ccsc1-c1nc(=O)nc(NC(C)c2sc(-c3ccco3)nc2C)[nH]1,ILTQKTBCTHRLTB-UHFFFAOYSA-N
rxn:2:120241:143484,CC(Nc1[nH]ncc1-c1nnc[nH]1)c1sc(-c2cccs2)nc1C1CC1,QMBJIKISCMTRGX-UHFFFAOYSA-N
rxn:2:77559:95550,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3cccs3)nc2C)[nH]1,QOSLRKCLMLMMAW-UHFFFAOYSA-N
rxn:2:166301:110985,Cc1nc(-c2ccsc2)sc1C(C)Nc1nn2c(-c3cccs3)nnc2s1,GBCLRRVZPHKVTA-UHFFFAOYSA-N
rxn:2:77559:137281,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3ccccn3)nc2C)[nH]1,PJKYCWUMQOTLFK-UHFFFAOYSA-N
rxn:2:78521:143484,CC(Nc1nc(-c2cccnn2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,HUAVIJVRUJLJRO-UHFFFAOYSA-N
rxn:2:77559:95954,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3ccco3)nc2C)[nH]1,CHEBVFJSRNZXQS-UHFFFAOYSA-N
rxn:2:96991:129716,CSc1c(NC(C)c2ccc([Si](C)(C)C)s2)c(=O)c1=O,ZZPGHRHUJCTMFC-UHFFFAOYSA-N
rxn:4:206887:228224,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)cc(C)c2Cl)n1,MTPLMLWUIHPBNA-UHFFFAOYSA-N
rxn:4:195078:228951,O=[N+]([O-])c1cc(Cl)cc(-c2ccc(Cl)c(F)c2F)c1,PKOCEDCBNXAFNO-UHFFFAOYSA-N
rxn:4:217357:228018,O=[N+]([O-])c1cc(-c2cc(F)cc(C3CC3)c2)cc2[nH]nc(Cl)c12,KNGXAPVTPFJZGF-UHFFFAOYSA-N
rxn:4:206887:228937,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2c(F)cnc(Cl)c2C)n1,TWWKQJNJPTUYSU-UHFFFAOYSA-N
rxn:4:195161:229136,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)cc(Cl)c2)c1,JNZDVDJZVFUISY-UHFFFAOYSA-N
rxn:4:195164:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)c([N+](=O)[O-])c(Cl)c2)c1,NFYMKNXHEQZIMA-UHFFFAOYSA-N
rxn:4:176410:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1,FDXUJTIPNIVBSL-UHFFFAOYSA-N
rxn:4:221021:226705,Clc1ncc(-c2n[nH]c3c(Cl)ncnc23)cc1-c1cccs1,JASWCFTYNLWDFV-UHFFFAOYSA-N
rxn:4:210209:225283,CCC(C)c1cc(-c2cc(OC)c3c(Cl)cnn3c2)cnc1C(F)(F)F,PHSQLNLNQFXYNW-UHFFFAOYSA-N
rxn:4:210389:225283,CCC(C)c1cc(-c2cc(OC)c3nc(Cl)ncc3c2)cnc1C(F)(F)F,HHHBFSICEYEFPE-UHFFFAOYSA-N
rxn:4:178688:227787,O=[N+]([O-])c1cc(-c2cc(F)cc(OC(F)F)c2F)cc(Cl)c1F,LZYYFPPVOYEESQ-UHFFFAOYSA-N
rxn:4:195078:228956,O=[N+]([O-])c1cc(Cl)cc(-c2cc(F)c(Cl)cc2F)c1,UVUJXFSNZPUCTN-UHFFFAOYSA-N
rxn:4:221023:226705,Clc1ncc2c(-c3cnc(Cl)c(-c4cccs4)c3)n[nH]c2n1,NPIOKIAANYXBMF-UHFFFAOYSA-N
rxn:4:176805:227793,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1Cl,OIJAZGJDQGXUMY-UHFFFAOYSA-N
rxn:4:215391:229027,Cc1cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc1Cl,AJOHPDIRWLODPU-UHFFFAOYSA-N
rxn:4:215391:229033,Cc1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)cc1Cl,OMDFZPRRBSYFBY-UHFFFAOYSA-N
rxn:4:180978:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc([B-](F)(F)F)c2)c(F)cc1Cl,WSMHWLDXYBUQDA-UHFFFAOYSA-N
rxn:4:215391:228849,Cc1cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)cc(Cl)c1F,FTFXQOSEILERDS-UHFFFAOYSA-N
rxn:4:195161:228953,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)cc(F)c2Cl)c1,BFVOKFPFVUJWAB-UHFFFAOYSA-N
rxn:4:195249:228953,O=[N+]([O-])c1cc(F)c(F)c(-c2cc(F)cc(F)c2Cl)c1F,FYXGWHKBMVMLDY-UHFFFAOYSA-N
rxn:4:182446:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)c(Cl)c2)c1,IUKXJORVZJSKSK-UHFFFAOYSA-N
rxn:4:207994:229203,CCc1ccsc1-c1sncc1[N+](=O)[O-],UMDZAKIOEIGEEU-UHFFFAOYSA-N
rxn:4:195161:226866,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)cc(OC(F)(F)F)c2)c1,CYQOSRQQUKRITD-UHFFFAOYSA-N
rxn:4:195161:226861,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)c(F)c2)c1,AKWZYFGBBUDNHA-UHFFFAOYSA-N
rxn:4:195161:226868,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)c(Cl)c2)c1,VHSBQWSNIWLPBC-UHFFFAOYSA-N
rxn:4:215391:229032,Cc1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c(Cl)c1,QJIKBZMSFHNDAQ-UHFFFAOYSA-N
rxn:4:195161:226869,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)cc(OC(F)(F)F)c2)c1,PSADCWSSDYIUSB-UHFFFAOYSA-N
rxn:4:203313:229239,CSc1ccsc1-c1cncc([N+](=O)[O-])c1OC1CCOC1,BBYIMUAXACNELZ-UHFFFAOYSA-N
rxn:4:195161:226871,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(Cl)cc2OC(F)(F)F)c1,NPZLYWRXKUIAAV-UHFFFAOYSA-N
rxn:4:195161:227757,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)cc(C(F)(F)F)c2)c1,HBGVFVVGIVRVAM-UHFFFAOYSA-N
rxn:4:195172:229145,O=[N+]([O-])c1cc(-c2cccc(Cl)c2F)cc(F)c1Cl,WQJLEXSHAPDHBE-UHFFFAOYSA-N
rxn:4:218046:225283,CCC(C)c1cc(-c2cnc3c(Cl)nccn23)cnc1C(F)(F)F,NSBSRSHLCPOHFP-UHFFFAOYSA-N
rxn:4:178668:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)cc2F)c1,LKWZNWWGTZHEJY-UHFFFAOYSA-N
rxn:4:207994:229013,O=[N+]([O-])c1cnsc1-c1sccc1C1CC1,NFGAKMWKSFALSO-UHFFFAOYSA-N
rxn:4:178629:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(Cl)cc2OC(F)F)c1,DYNWVMLDEMXDRW-UHFFFAOYSA-N
rxn:4:192729:227794,COc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(C)cc1S(N)(=O)=O,BFZAOYROHMMWRB-UHFFFAOYSA-N
rxn:4:206887:226829,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C(F)(F)F)cc(C)c2Cl)n1,IRNKEOMXZMLPIT-UHFFFAOYSA-N
rxn:4:195161:226877,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cccc(OC(F)(F)F)c2Cl)c1,IIAWONQRJXXFAN-UHFFFAOYSA-N
rxn:4:195172:226889,O=[N+]([O-])c1cc(-c2cc(Cl)cc(C(F)(F)F)c2F)cc(F)c1Cl,KOCZKWSNYPGGFA-UHFFFAOYSA-N
rxn:4:180978:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)cc([B-](F)(F)F)c2)c1,PNWDLXNKTHIONB-UHFFFAOYSA-N
rxn:4:178658:227793,O=[N+]([O-])c1cc(-c2cc(F)c(OC(F)F)c(Cl)c2)c(F)cc1Cl,IQZCIIADVXFPDB-UHFFFAOYSA-N
rxn:4:182471:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)c(Cl)c(F)c2)c1,NARWBNKSBOIODF-UHFFFAOYSA-N
rxn:5:198417:229013:228323,CCOc1nccc(-c2ccnc3cc(-c4sccc4C4CC4)sc23)c1F,VCYDAGKQKYFINI-UHFFFAOYSA-N
rxn:5:198750:228384:226688,Cc1nc(-c2nccs2)ccc1-c1cccc2cc(-c3ccc(-c4nccs4)s3)cnc12,JROSANXJTXIWGL-UHFFFAOYSA-N
rxn:5:198445:228384:229091,CC(=O)c1occc1-c1c(-c2ccc(-c3nccs3)s2)ccc2cnoc12,BLHMRRIWANKJOV-UHFFFAOYSA-N
rxn:5:198495:228110:226688,CCc1cnc(C#N)cc1-c1cc(-c2ccc(-c3nccs3)nc2C)c2c(c1)=NC(=O)C=2,DHHQLWMLIIRTJC-UHFFFAOYSA-N
rxn:5:194947:226824:227984,COc1ccc(-c2c(C#N)cccc2-c2ccc(-c3nccs3)nc2F)c(C)c1C,YIBYYXZCHRWYRQ-UHFFFAOYSA-N
rxn:5:198417:225871:228140,CC(c1ccc(-c2ccnc3cc(-c4cccc(N5C(=O)C=CC5=O)c4)sc23)s1)N(C)C,WHBSHLXEUVGUDY-UHFFFAOYSA-N
rxn:5:198495:227636:223421,CNC(C)c1ccc(-c2cc(-c3ccc(-c4cnccn4)s3)cc3c2=CC(=O)N=3)s1,NOLAJVFBFWNOTM-UHFFFAOYSA-N
rxn:5:198417:227645:223377,O=C1Cc2cc(-c3ccnc4cc(-c5ccc(-c6ccncn6)s5)sc34)cnc2N1,GPBUTVZXHVDLDL-UHFFFAOYSA-N
rxn:5:191765:228384:229239,COc1cc(-c2ccc(-c3nccs3)s2)c(-c2sccc2SC)c([N+](=O)[O-])c1,PRSLSFPPFSSOQV-UHFFFAOYSA-N
rxn:5:195609:229239:227619,CSc1ccsc1-c1c(-c2cc(-n3cc(C)cn3)cs2)cc(C)cc1[N+](=O)[O-],SKKGEACRHPSGPC-UHFFFAOYSA-N
rxn:5:198417:228623:228755,COc1cncc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1C,HGPCNDIYNAXZTH-UHFFFAOYSA-N
rxn:5:198417:226820:229086,CC(=O)c1ccc(-c2ccnc3cc(-c4cnc(-c5cscn5)cc4F)sc23)s1,HDLLNLMZZWFEJF-UHFFFAOYSA-N
rxn:5:191765:228386:229203,CCc1ccsc1-c1c(-c2cc(-c3nccs3)cs2)cc(OC)cc1[N+](=O)[O-],CZJWBRNQCMLVCI-UHFFFAOYSA-N
rxn:5:198417:228623:228913,COc1nccc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1F,CGCNCCVMXIZNEH-UHFFFAOYSA-N
rxn:5:195077:228386:229087,CC(=O)c1ccsc1-c1c(-c2cc(-c3nccs3)cs2)cccc1[N+](=O)[O-],MFETYTDSSMYCMO-UHFFFAOYSA-N
rxn:5:198417:228623:228778,COc1cccc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1F,HNIRDNJRRGWPMC-UHFFFAOYSA-N
rxn:5:198417:228623:229059,N#Cc1ccncc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,ZFXYHKAQHCGXJA-UHFFFAOYSA-N
rxn:5:198645:228384:226688,Cc1nc(-c2nccs2)ccc1-c1ccc2cc(-c3ccc(-c4nccs4)s3)cnc2c1,LSCBNXCDAGRJFS-UHFFFAOYSA-N
rxn:5:198443:228623:228922,COc1ccnc(F)c1-c1ccnc2scc(-c3sccc3C3CCC3)c12,AYMHWNNSVWORHO-UHFFFAOYSA-N
rxn:5:198417:228623:228927,COc1nccc(F)c1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,PPRQPUPKORYRSE-UHFFFAOYSA-N
rxn:5:198417:228623:228491,Cn1cc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c(=O)n(C)c1=O,YNKYKRQVMCEFNJ-UHFFFAOYSA-N
rxn:5:198417:228623:229068,COc1ccncc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,VVBYGZYVJNXCBH-UHFFFAOYSA-N
rxn:5:198417:228623:228733,COc1cc(C)ncc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,ODZAEBMKFJYFIG-UHFFFAOYSA-N
rxn:5:198495:226662:229270,CN1CCN(c2ccc(-c3cc(-c4cnc(C#N)s4)c4c(c3)=NC(=O)C=4)s2)CC1,KAFBMTIHEDAKDQ-UHFFFAOYSA-N
rxn:5:191765:228384:229107,COc1cc(-c2ccc(-c3nccs3)s2)c(-c2c(C)cncc2F)c([N+](=O)[O-])c1,WFINTSHKGNQKQP-UHFFFAOYSA-N
rxn:5:195608:228386:229239,CSc1ccsc1-c1c(-c2cc(-c3nccs3)cs2)cc(C)cc1[N+](=O)[O-],HKGJQACCYAATTK-UHFFFAOYSA-N
rxn:5:182650:228623:229120,Cn1cccc(-c2cccc3cc(-c4sccc4C4CCC4)sc23)c1=O,YYDLPHXIMIVZQS-UHFFFAOYSA-N
rxn:5:198495:228384:223421,CNC(C)c1ccc(-c2cc(-c3ccc(-c4nccs4)s3)cc3c2=CC(=O)N=3)s1,FCKFTBKZSRSBIQ-UHFFFAOYSA-N
rxn:5:191765:228386:229239,COc1cc(-c2cc(-c3nccs3)cs2)c(-c2sccc2SC)c([N+](=O)[O-])c1,MYQQCTAZCIYAIE-UHFFFAOYSA-N
rxn:5:198417:229012:228913,COc1nccc(-c2ccnc3cc(-c4sccc4C(C)C)sc23)c1F,HYNNJGRRWTWWCX-UHFFFAOYSA-N
rxn:5:195608:228386:229203,CCc1ccsc1-c1c(-c2cc(-c3nccs3)cs2)cc(C)cc1[N+](=O)[O-],PHGOJPSBZCLDLI-UHFFFAOYSA-N
rxn:5:198417:228623:226821,Fc1nc(-c2cscn2)ccc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,PKVRYRMDVKADMQ-UHFFFAOYSA-N
rxn:5:198417:229013:228913,COc1nccc(-c2ccnc3cc(-c4sccc4C4CC4)sc23)c1F,JZPMJNMNULJVMR-UHFFFAOYSA-N
rxn:5:198417:228002:229120,Cn1cccc(-c2ccnc3cc(-c4sccc4C4CCCC4)sc23)c1=O,IKGLNSKOBJLJSJ-UHFFFAOYSA-N
rxn:5:198495:228692:229270,CN(C)Cc1ccc(-c2cc(-c3cnc(C#N)s3)c3c(c2)=NC(=O)C=3)s1,OYXGHAUZVRNJLT-UHFFFAOYSA-N
rxn:5:191765:228384:229099,COc1cc(-c2ccc(-c3nccs3)s2)c(-c2c(C)ccnc2F)c([N+](=O)[O-])c1,YKINBLMEFPSODY-UHFFFAOYSA-N
rxn:5:198417:229013:228733,COc1cc(C)ncc1-c1ccnc2cc(-c3sccc3C3CC3)sc12,FIODXTVQXJUCKT-UHFFFAOYSA-N
rxn:5:194947:226824:228277,COc1ccc(F)c(C)c1-c1c(C#N)cccc1-c1ccc(-c2nccs2)nc1F,URYHAMMPJYPYGY-UHFFFAOYSA-N
rxn:3:59969:24882:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccccn4)nn3)[C@@H]1C2,DHBNXTKYVBZDGU-UKRLINQOSA-N
rxn:3:59969:39010:102697,Cc1cncc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccoc5C)C5C6CC7CC(C6)CC5C7)C[C@@H]34)nn2)n1,FIMIODIXCVOIEH-XTKVNESMSA-N
rxn:3:59969:29621:91132,Cn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)c1,GIGVUPUMBVSMQS-IZIDUINSSA-N
rxn:3:59969:6385:102697,Cc1nccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccoc5C)C5C6CC7CC(C6)CC5C7)C[C@@H]34)nn2)n1,AEZWVIFIUDBBJL-XTKVNESMSA-N
rxn:3:60582:38974:90258,C=CC[C@H](C(=O)NC1CC12CCC(CC)CC2)n1cc(-c2cscn2)nn1,CDSLTABOSORAFG-SFUMPSQQSA-N
rxn:3:59969:2199:102697,Cc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccoc5C)C5C6CC7CC(C6)CC5C7)C[C@@H]34)nn2)nn1,VCXBLRKNSSYBFY-XTKVNESMSA-N
rxn:3:59969:38795:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccnc(F)c4)nn3)[C@@H]1C2,YOMURCVJXXAXGR-YARWXLNWSA-N
rxn:3:59969:6441:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(-c5cncn5C)s4)nn3)[C@@H]1C2,IOQZYTUUFCZPER-QPKJNFAUSA-N
rxn:3:61918:35065:134411,CSCC[C@@H](C(=O)NC1CC12CCCCCC2)n1cc(-c2cccs2)nn1,SWHNEZGBOABHNV-ATNAJCNCSA-N
rxn:3:42911:5469:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2ccc(C#CCn3cc(-c4cnn(C)c4C#N)nn3)cc2)c(C(C)C)c1,ZWFHVOKWNVOSEQ-RUZDIDTESA-N
rxn:3:59969:6441:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)[C@@]23C[C@@H](n4cc(-c5ccc(-c6cncn6C)s5)nn4)[C@@H]2C3)c(C(C)C)c1,CFDYRFRTGMNBMT-CPRGVDJSSA-N
rxn:3:51873:6420:136659,CC1CCC(C(C)(C)CNC(=O)c2ccsc2C2CC2CCn2cc(-c3ccc(-c4cncnc4)s3)nn2)CC1,OFKHFZWFCPOKCJ-UHFFFAOYSA-N
rxn:3:59937:39443:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4ccns4)nn3)C1C2,AQNMMGCAWYVHPG-UHFFFAOYSA-N
rxn:3:61930:35065:134411,CSCC[C@H](C(=O)NC1CC12CCCCCC2)n1cc(-c2cccs2)nn1,SWHNEZGBOABHNV-PYUWXLGESA-N
rxn:3:43162:127:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4ccc5nncn5n4)nn3)ccc2F)c(C(C)C)c1,SYKVFGGBOSCWMO-DEOSSOPVSA-N
rxn:3:59969:6420:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@@]12C[C@@H](n3cc(-c4ccc(-c5cncnc5)s4)nn3)[C@@H]1C2,KQZKBMRZKYQBCV-JMXWJPALSA-N
rxn:3:43163:257:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2ccc(F)c(C#CCn3cc(Cc4ncnn4C)nn3)c2)c(C(C)C)c1,PVKUJLOZVLVQAC-DEOSSOPVSA-N
rxn:3:49499:6419:69447,CSCC(NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc(-c4ccncc4)s3)nn2)C1)C1C2CC3CC(C2)CC1C3,GGRUFRHYBXMDPJ-BSSOCNQBSA-N
rxn:3:59969:6441:124080,Cn1cncc1-c1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NCC5(CC6CCCC6)CC6CCC5C6)C[C@@H]34)nn2)s1,TUWJISCZOBVGLL-MLXIUNTCSA-N
rxn:3:59937:39443:119221,Cc1cc(C)cc(C2(NC(=O)C34CCC(n5cc(-c6ccns6)nn5)C3C4)CCCCCC2)c1,JUJMVGOUQGTYDH-UHFFFAOYSA-N
rxn:3:59937:6420:96571,CC(NC(=O)C12CCC(n3cc(-c4ccc(-c5cncnc5)s4)nn3)C1C2)C1C2CC3CC(C2)CC1C3,BIMJQQLPHRGNDC-UHFFFAOYSA-N
rxn:3:61918:35065:75807,CSCC[C@@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cccs2)nn1,HINTVLCPBHISLE-ATNAJCNCSA-N
rxn:3:61918:38974:131978,CSCC[C@@H](C(=O)N[C@H]1CC12CCCCC2)n1cc(-c2cscn2)nn1,ICORHEDGYQPSIQ-HOTGVXAUSA-N
rxn:3:43162:127:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4ccc5nncn5n4)nn3)ccc2F)c(C(C)C)c1,SYKVFGGBOSCWMO-XMMPIXPASA-N
rxn:3:59937:6441:66721,Cc1ccc(C(CC(C)C)NC(=O)C23CCC(n4cc(-c5ccc(-c6cncn6C)s5)nn4)C2C3)cc1C,RRURMYVOFAKEMJ-UHFFFAOYSA-N
rxn:3:59969:6432:90305,CC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(-c5ccncc5)cs4)nn3)[C@@H]1C2)C1CC2CCC1(C)C2(C)C,KGCVXXAXGHHHRN-OOFIPSBPSA-N
rxn:3:59937:6439:66398,Cn1cc(-c2csc(-c3cn(C4CCC5(C(=O)NC(C6C7CC8CC(C7)CC6C8)C6(C)CC6)CC45)nn3)c2)cn1,SUONVPUFZNUEPT-UHFFFAOYSA-N
rxn:3:59969:6419:102697,Cc1occc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(-c5ccncc5)s4)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,OYOGSLZPKWPFTN-VZNOXCFOSA-N
rxn:3:59969:6432:132506,CC1C2CCC(C(C)NC(=O)[C@@]34C[C@@H](n5cc(-c6cc(-c7ccncc7)cs6)nn5)[C@@H]3C4)(C2)C1(C)C,NZNAIKCLXLYTHK-IJEWSXNNSA-N
rxn:3:62550:6439:66398,Cn1cc(-c2csc(-c3cn(C[C@@H]4CC[C@H]4C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)nn3)c2)cn1,CLPALDSHQFXISO-HWYDPTPGSA-N
rxn:3:59969:24164:91132,Cn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)n1,XAQHXRWCJBDTPX-LFZVDJGRSA-N
rxn:3:59446:6425:66398,Cn1nccc1-c1ccc(-c2cn([C@H]3C[C@@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)s1,ZMHIGLVFRJVVBL-BLDYBXBISA-N
rxn:3:61930:38974:141642,CSCC[C@H](C(=O)NCCC1CCC(C)(C)C1)n1cc(-c2cscn2)nn1,WZZAVSQHVQJEFZ-FBMWCMRBSA-N
rxn:3:43417:6420:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)C2CC=CC(n3cc(-c4ccc(-c5cncnc5)s4)nn3)C2)c(C(C)C)c1,IRVNPYVNMDQDOE-HVNPKJTBSA-N
rxn:3:59969:38655:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cccc(F)n4)nn3)[C@@H]1C2,LMEISNRMIFELLN-QITILTDNSA-N
rxn:3:59969:35036:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccncc4)nn3)[C@@H]1C2,BAQSTXUUVZCFNM-LYVCSATHSA-N
rxn:3:61930:6422:105039,CSCC[C@H](C(=O)NC(C)C1CCOC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JFLYOHNJACWDQF-VMBOVVBDSA-N
rxn:3:61918:38974:90258,CCC1CCC2(CC1)CC2NC(=O)[C@H](CCSC)n1cc(-c2cscn2)nn1,APEGDXLFZPIKSV-KGJCYYFGSA-N
rxn:3:59969:465:134595,Cc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CCCC5)C[C@@H]34)nn2)c1,HLDHERJNIMMXOZ-RJTVTVFQSA-N
rxn:3:59969:1179:91132,Cn1cccc1-c1cn([C@@H]2C[C@@]3(C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C[C@@H]23)nn1,ZHQMAYIQLIJJQK-UKRLINQOSA-N
rxn:3:59446:6441:66398,Cn1cncc1-c1ccc(-c2cn([C@H]3C[C@@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)s1,UHADKTKATDZBAS-BLDYBXBISA-N
rxn:1:62688:28587,Brc1ccccc1C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,AEHJDBDFOWXDIH-UHFFFAOYSA-N
rxn:1:43322:29055,CC1CC2(COC(Cn3cc(CC4(C=C(F)B5OC(C)(C)C(C)(C)O5)CCC4)nn3)C2)C1,DZLZNCZYDJSTHU-UHFFFAOYSA-N
rxn:1:48928:29054,CC1(C)OB(C(F)=CC2(Cc3cn(CCC(O)C(O)c4cc(Cl)c(N)c(Cl)c4)nn3)CC(F)(F)C2)OC1(C)C,XKLNNCBRPGOPPE-UHFFFAOYSA-N
rxn:1:65513:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccc(I)cc3)nn2)OC1(C)C,FIRKACPLGZHFKW-UHFFFAOYSA-N
rxn:1:59596:28417,CC(I)Cc1cn(C2COCC2=C(F)B2OC(C)(C)C(C)(C)O2)nn1,FIMYODDINUDPIB-UHFFFAOYSA-N
rxn:1:41711:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2ccc(I)cc2Br)nn1,AZVZGZJIFONOSJ-UHFFFAOYSA-N
rxn:1:43182:9264,CC1CC12COC(Cn1cc(CNC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)O)nn1)C2,BGJAGDAUVDHDDX-UHFFFAOYSA-N
rxn:1:40743:22755,O=C(O)c1ccc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C5CCC5)c(Br)c4Br)c3)nn2)c1,MNMVZFONHNCKDX-UHFFFAOYSA-N
rxn:1:41598:22752,O=C(O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C5CCC5)c(Cl)c4Cl)c3)nn2)c(Br)c1,VNQJLJIXEOZDAH-UHFFFAOYSA-N
rxn:1:61295:29061,CC(C)CCN1CC(n2cc(CC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,ANESYGSLUVJBFK-UHFFFAOYSA-N
rxn:1:41907:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2ccc(I)cc2Cl)nn1,IFXIKJOZTSPAKN-UHFFFAOYSA-N
rxn:1:59583:11407,CC(C=C(F)B1OC(C)(C)C(C)(C)O1)Cn1cc(C2CCN(C3CCCC3)CC2)nn1,IJJOBCBAXDNTNB-UHFFFAOYSA-N
rxn:1:41070:22856,CCCc1nn(-c2cncc(-c3cn(CC=Cc4cc(Cl)c(C(=O)O)cc4F)nn3)c2)c(Br)c1Br,KWGLODZECLDSIM-UHFFFAOYSA-N
rxn:1:58714:29062,Cn1cccc1CCCCn1cc(CCC(C)(C)C=C(F)B2OC(C)(C)C(C)(C)O2)nn1,KNWKDVYKGLDHGC-UHFFFAOYSA-N
rxn:1:62688:39742,ON=Cc1cn(-c2cc(I)cc(I)c2I)nn1,YUELVRAYWUAKNL-UHFFFAOYSA-N
rxn:1:55270:29057,CCOC(=O)N1CCC(n2cc(C(CC=C(F)B3OC(C)(C)C(C)(C)O3)C3CC3)nn2)CC1,NOVJHEPXHAQJKH-UHFFFAOYSA-N
rxn:1:60906:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(CC(=O)N(C2CC2)C2CCSC2)nn1,ZBLBZNDRXHULBY-UHFFFAOYSA-N
rxn:1:54869:6349,O=C(Cl)OC1(c2cn(-c3cc(Cl)c(Cl)c(Cl)c3)nn2)CCCC1,MUODDOKFIHBJIV-UHFFFAOYSA-N
rxn:1:41907:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3ccc(I)cc3Cl)nn2)C2CC2)OC1(C)C,MLXWQNNXZADBCZ-UHFFFAOYSA-N
rxn:1:48928:29055,CC1(C)OB(C(F)=CC2(Cc3cn(CCC(O)C(O)c4cc(Cl)c(N)c(Cl)c4)nn3)CCC2)OC1(C)C,ATXJZVHTDAHWAB-UHFFFAOYSA-N
rxn:1:60906:29054,CC1(C)OB(C(F)=CC2(Cc3cn(CC(=O)N(C4CC4)C4CCSC4)nn3)CC(F)(F)C2)OC1(C)C,SELXPXSTBHTNDQ-UHFFFAOYSA-N
rxn:1:61592:6442,CC1(C)OB(c2cnn(Cc3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)OC1(C)C,FOVZRNJLZOUYDR-UONOGXRCSA-N
rxn:1:43695:586,OB(O)c1cn(CC#Cc2c(F)cc(Br)cc2Br)nn1,NIFYOFTUOPFMKP-UHFFFAOYSA-N
rxn:1:62688:39731,CCC(C)C1CCCCC1(OC(C)=O)c1cn(-c2cc(I)cc(I)c2I)nn1,TZZMCTYBSVNTSX-UHFFFAOYSA-N
rxn:1:64585:31878,CC1(C)OB(Cc2cn(CC(O)CO)nn2)OC1(C)C,LNNYRHHFIJBEJA-UHFFFAOYSA-N
rxn:1:59985:29052,CC1(C)OB(C(F)=CCCc2cn([C@@H]3CC[C@H]3I)nn2)OC1(C)C,ZELDMMADAPDMRJ-CHWSQXEVSA-N
rxn:1:48928:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(CCC(O)C(O)c2cc(Cl)c(N)c(Cl)c2)nn1,XMMSJURWSUBBQQ-UHFFFAOYSA-N
rxn:1:44948:29057,CC1CCCC(O)(Cn2cc(C(CC=C(F)B3OC(C)(C)C(C)(C)O3)C3CC3)nn2)C1,LVVDVGOVOCTNMB-UHFFFAOYSA-N
rxn:1:41426:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccccc3I)nn2)OC1(C)C,SOHOQUDAJQEOHA-UHFFFAOYSA-N
rxn:1:58113:9265,O=C(O)c1cc(Br)cc(CCCn2cc(-c3cccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)O)c3)nn2)c1,QGZPEBVEXJTONX-UHFFFAOYSA-N
rxn:1:62384:35102,Cc1ocnc1C(=O)Nc1ncc(Br)nc1-c1cn(CCCB(O)O)nn1,BAGBNRYXAJMZNP-UHFFFAOYSA-N
rxn:1:43130:29061,CC(C)C1COC(Cn2cc(CC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,AEZJDCMBSCMBCF-UHFFFAOYSA-N
rxn:1:47241:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1cc(Cl)c(F)c(Cl)c1,WSXFGKZFWIJMAS-UHFFFAOYSA-N
rxn:1:62688:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2cc(I)cc(I)c2I)nn1,NEANSWIPARFWCM-UHFFFAOYSA-N
rxn:1:59609:8537,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(CO)cn3)nn2)c2ccc(Cl)cc2)OC1(C)C,VIQBPDWRQDFNEQ-UHFFFAOYSA-N
rxn:1:47240:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1cc(Cl)c(Cl)c(Cl)c1,DEHYJPDFNWKTBL-UHFFFAOYSA-N
rxn:1:62604:29058,CCOC(=O)[C@H]1CC[C@@H](O)[C@@H](n2cc(C(C)CC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,GJVKJYUPXXGESD-WRXVUKFLSA-N
rxn:1:62384:27742,CC1(C)OB(c2cccnc2-c2cn(CCCB(O)O)nn2)OC1(C)C,NZSPRGBCZUPSIX-UHFFFAOYSA-N
rxn:1:45809:7829,F[B-](F)(F)c1cn(CCC=Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,QWHNYNKXFXAZPN-UHFFFAOYSA-N
rxn:1:60111:29102,CC1(C)OB(C(F)=C2CCCCC2Cc2cn(I)nn2)OC1(C)C,RKTBXLGSTZCSAU-UHFFFAOYSA-N
rxn:1:59112:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2cc(Br)cnc2O)nn1,UVDJRMBHFALSHQ-UHFFFAOYSA-N
rxn:1:62588:6442,CC1(C)OB(c2cnn(Cc3cn(C4CCCC4I)nn3)c2)OC1(C)C,SIQTVXQBSSHBBX-UHFFFAOYSA-N
rxn:1:60034:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3ccnc(Cl)c3)nn2)C2CC2)OC1(C)C,NCSXYQCFKWKLGC-UHFFFAOYSA-N
rxn:1:49259:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(CCC(O)C(O)c2cc(Cl)ncc2Br)nn1,GHPPHPJTXDVZJX-UHFFFAOYSA-N
rxn:1:48919:29055,CC1(C)OB(C(F)=CC2(Cc3cn(CCC(O)C(O)c4cc(Cl)c(N)cc4Cl)nn3)CCC2)OC1(C)C,TXSREZFOICBDTJ-UHFFFAOYSA-N
rxn:1:47242:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1cc(F)c(Cl)c(Cl)c1,CHGGULMHMZUIAG-UHFFFAOYSA-N
rxn:1:44948:29055,CC1CCCC(O)(Cn2cc(CC3(C=C(F)B4OC(C)(C)C(C)(C)O4)CCC3)nn2)C1,ANZCPYXCPNFKAY-UHFFFAOYSA-N
rxn:1:61294:29061,CCCCCN1CC(n2cc(CC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,KVBWKWMZNXLFSP-UHFFFAOYSA-N
rxn:1:62384:34410,Cc1c(Cl)c(C(=O)Nc2ncc(Br)nc2-c2cn(CCCB(O)O)nn2)nn1C,KMNRLDWBYLCTRR-UHFFFAOYSA-N
rxn:1:52358:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2cnc(C#N)c(F)c2)nn1,HWSQWJFEKZCPHB-UHFFFAOYSA-N
rxn:1:60111:2788,Oc1c(Br)cc(Br)cc1-c1cn(I)nn1,JIYKXARCFDHGNA-UHFFFAOYSA-N
rxn:1:48928:29091,CC(=C(F)B1OC(C)(C)C(C)(C)O1)C(C)(C)c1cn(CCC(O)C(O)c2cc(Cl)c(N)c(Cl)c2)nn1,LBEATOGUKZZVRL-UHFFFAOYSA-N
rxn:1:41650:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2cc(Br)ccc2Cl)nn1,DYUDOTWAPNFNEN-UHFFFAOYSA-N
rxn:1:58991:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2c(N)ccnc2Cl)nn1,FCYQGWILOXTECN-UHFFFAOYSA-N
rxn:1:49432:8693,C[Si](C)(CCCI)c1cn(C2(CI)CCNC2)nn1,UZZJOIWKPDXQEE-UHFFFAOYSA-N
rxn:1:55498:29062,Cc1ccc(O)c(C2CC2Cn2cc(CCC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)n1,SYNCQUIAQQHHEE-UHFFFAOYSA-N
rxn:1:59109:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2nc(Cl)ccc2O)nn1,RYDYICLJVVFYIM-UHFFFAOYSA-N
rxn:1:62688:5622,N#Cc1cccc(OC2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCCC2)c1,KKYZHFFBSVHQRY-UHFFFAOYSA-N
rxn:1:59614:8537,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(CO)cn3)nn2)c2ccc(Cl)cc2Cl)OC1(C)C,OHHLZSZCTLEIHL-UHFFFAOYSA-N
rxn:1:52363:29057,CC1(C)OB(C(F)=CCC(c2cn(CCC3CC3c3cccc(C(=N)N)c3)nn2)C2CC2)OC1(C)C,BQUPDLLJJDCEIC-UHFFFAOYSA-N
rxn:1:60908:29057,CCN(C(=O)Cn1cc(C(CC=C(F)B2OC(C)(C)C(C)(C)O2)C2CC2)nn1)C1CCSC1,YGBMQUBYCCMVGG-UHFFFAOYSA-N
rxn:1:54869:23806,Clc1cc(-n2cc(C3(n4cncn4)CC3)nn2)cc(Cl)c1Cl,DXHGNFUOTUFDMK-UHFFFAOYSA-N
rxn:1:59915:3879,NS(=O)(=O)N1CCC[C@@H]1c1cn(Cc2sc(Br)cc2Br)nn1,YXHJXKVLFWLDPY-SECBINFHSA-N
rxn:1:49433:27740,CC1(C)OB(c2ccncc2-c2cn(C3(CI)CNC3)nn2)OC1(C)C,TWGQFFUDVGVPGY-UHFFFAOYSA-N
rxn:1:61592:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn([C@@H](CCl)[C@H](O)CCl)nn1,NXMWZKLJFUSLGD-SBKAZOPESA-N
rxn:1:48483:29057,Cc1cc(C(O)C(O)CCn2cc(C(CC=C(F)B3OC(C)(C)C(C)(C)O3)C3CC3)nn2)cs1,HOQDJOLQSDIQCI-UHFFFAOYSA-N
rxn:1:48466:29055,CC1(C)OB(C(F)=CC2(Cc3cn(-c4cccc(C(O)C(O)CCS)c4)nn3)CCC2)OC1(C)C,PZTIONGVQNJVFJ-UHFFFAOYSA-N
rxn:1:59137:29055,CC1(C)OB(C(F)=CC2(Cc3cn(CCCCc4cnc(N)c(N)c4)nn3)CCC2)OC1(C)C,IULADRYLOJSONF-UHFFFAOYSA-N
rxn:1:57530:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCc2ccc(CO)cn2)nn1,LJMAVXVCVUVFIY-UHFFFAOYSA-N
rxn:1:62588:29057,CC1(C)OB(C(F)=CCC(c2cn(C3CCCC3I)nn2)C2CC2)OC1(C)C,GWWXBTNCAYAFKK-UHFFFAOYSA-N
rxn:1:59615:8537,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(CO)cn3)nn2)c2ccc(Br)cc2)OC1(C)C,JFEPJPJLQVIVBM-UHFFFAOYSA-N
rxn:1:58974:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2cnc(N)c(F)c2)nn1,AKLIYQXHSHAQRL-UHFFFAOYSA-N
rxn:1:60111:28062,CC1(C)OB(C(CC(=O)O)c2ccccc2-c2cn(I)nn2)OC1(C)C,SCXNJGVEPTTZIA-UHFFFAOYSA-N
rxn:1:58825:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2cccnc2O)nn1,QYEJZOGBJFRSOW-UHFFFAOYSA-N
rxn:1:51534:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(CC(O)C2CC3CCC2CC3)nn1,YIQGPJPONOZQCB-UHFFFAOYSA-N
rxn:1:52143:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2ncc(N)nc2Cl)nn1,JYEQIZPZAVZAHK-UHFFFAOYSA-N
rxn:1:65513:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2ccc(I)cc2)nn1,HIOPUZOBORNXIT-UHFFFAOYSA-N
rxn:1:42378:31878,CC1(C)OB(Cc2cn(CC#Cc3c(Cl)cc(F)cc3Cl)nn2)OC1(C)C,FXLMXVVAKJENFK-UHFFFAOYSA-N
rxn:1:48484:29057,Cc1sccc1C(O)C(O)CCn1cc(C(CC=C(F)B2OC(C)(C)C(C)(C)O2)C2CC2)nn1,IESRSPAXBJXBLN-UHFFFAOYSA-N
rxn:1:48898:29058,Cc1cc(C(O)C(O)CCn2cc(C(C)CC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)cc(Cl)c1N,SUUZNKNCCWGYRC-UHFFFAOYSA-N
rxn:1:57537:29062,Cc1ccc(O)c(CCCn2cc(CCC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)n1,JXKXWOZSDNEYRT-UHFFFAOYSA-N
rxn:1:58986:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2nc(Cl)ccc2N)nn1,PRGQPCOPSCZBKA-UHFFFAOYSA-N
rxn:1:47230:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,QQQMWMHGFVRTEL-UHFFFAOYSA-N
rxn:5:198443:229203:227650,CCc1ccsc1-c1csc2nccc(-c3cncc(-c4cncs4)c3)c12,ZUBNAIZCWHHVBB-UHFFFAOYSA-N
rxn:5:198443:223232:229013,c1cc(-c2cc[nH]n2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,IUTNQEYMQJFFNZ-UHFFFAOYSA-N
rxn:5:198443:229251:228623,Cc1cc(-c2csc3nccc(-c4sccc4C4CCC4)c23)ncn1,WTBXRXIDBGJZJM-UHFFFAOYSA-N
rxn:5:198443:227443:229203,CCc1ccsc1-c1ccnc2scc(-c3cncc(-c4ccsc4)c3)c12,BXGLFYIMFDICNA-UHFFFAOYSA-N
rxn:5:198417:228623:228025,Cn1ncc2c(-c3ccnc4cc(-c5sccc5C5CCC5)sc34)cccc21,NRWWDMPUSXDXTF-UHFFFAOYSA-N
rxn:5:198443:229013:226405,c1cc(-c2ccncn2)cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)c1,IRENOZPAAOJPLW-UHFFFAOYSA-N
rxn:5:198443:228623:229251,Cc1cc(-c2ccnc3scc(-c4sccc4C4CCC4)c23)ncn1,ODKQKMIEDVSZNX-UHFFFAOYSA-N
rxn:5:198417:228623:228323,CCOc1nccc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1F,LILMOCVLWKDXHX-UHFFFAOYSA-N
rxn:5:198443:226680:229203,CCc1ccsc1-c1ccnc2scc(-c3cc(-n4cccc4)ncc3F)c12,NXEOBSXMECIHIO-UHFFFAOYSA-N
rxn:5:198240:229316:228384,Cc1csc(-c2nccc(C)c2-c2ccc(-c3nccs3)s2)n1,JPCGRSMNLYISIA-UHFFFAOYSA-N
rxn:5:198443:229013:227648,c1cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)cc(-c2cncs2)n1,RQUHWNXEAURFJK-UHFFFAOYSA-N
rxn:5:194947:228384:226821,N#Cc1cccc(-c2ccc(-c3nccs3)s2)c1-c1ccc(-c2cscn2)nc1F,VBSJGNXCSMEQRE-UHFFFAOYSA-N
rxn:5:198443:228623:223418,c1cc2c(-c3ccnc4scc(-c5sccc5C5CCC5)c34)c[nH]cc-2n1,GJNJLKVRFFRMGS-UHFFFAOYSA-N
rxn:5:198417:229013:228755,COc1cncc(-c2ccnc3cc(-c4sccc4C4CC4)sc23)c1C,ZLQVBHKVKZVFIL-UHFFFAOYSA-N
rxn:5:198495:227645:223248,O=C1C=c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(-c3ccc(-c4ccncn4)s3)cc2=N1,YRMOREFLPRRHQY-UHFFFAOYSA-N
rxn:5:198443:228623:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,OTGJIYILRAGQDH-UHFFFAOYSA-N
rxn:5:198443:227429:229203,CCc1ccsc1-c1ccnc2scc(-c3cncc(-c4cccs4)c3)c12,IKSBYZHCTNXLCO-UHFFFAOYSA-N
rxn:5:198443:227648:229203,CCc1ccsc1-c1ccnc2scc(-c3ccnc(-c4cncs4)c3)c12,RIHHUGQBQAETCL-UHFFFAOYSA-N
rxn:5:198417:228623:229161,COc1ncncc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,JJVDDCKTTRHHHA-UHFFFAOYSA-N
rxn:5:194947:228623:229059,N#Cc1ccncc1-c1c(C#N)cccc1-c1sccc1C1CCC1,MPRPJMMDNLLXEJ-UHFFFAOYSA-N
rxn:5:194949:228623:226854,COc1ccc(F)c(-c2cccc(C#N)c2-c2sccc2C2CCC2)c1[N+](=O)[O-],ZXTXJHBKBOVGSV-UHFFFAOYSA-N
rxn:5:198443:227650:229013,c1cc(-c2sccc2C2CC2)c2c(-c3cncc(-c4cncs4)c3)csc2n1,AKBJUWBXQIDMFY-UHFFFAOYSA-N
rxn:5:198417:228623:223445,COc1cc[nH+]cc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,VVBYGZYVJNXCBH-UHFFFAOYSA-O
rxn:5:198417:229012:228733,COc1cc(C)ncc1-c1ccnc2cc(-c3sccc3C(C)C)sc12,CKXORIXYSACZNF-UHFFFAOYSA-N
rxn:5:198417:227094:228755,COc1cncc(-c2ccnc3cc(-c4cnccc4C4CCCC4)sc23)c1C,YTZVKEJKKINTSL-UHFFFAOYSA-N
rxn:5:198417:229013:228922,COc1ccnc(F)c1-c1ccnc2cc(-c3sccc3C3CC3)sc12,ISIZGEOHBXXPHW-UHFFFAOYSA-N
rxn:5:198417:228002:228755,COc1cncc(-c2ccnc3cc(-c4sccc4C4CCCC4)sc23)c1C,OZKDNEMYVCNEEN-UHFFFAOYSA-N
rxn:5:198417:228623:229058,N#Cc1ncccc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,PNPLHJDIFNIHGE-UHFFFAOYSA-N
rxn:5:198443:229013:227647,c1cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)cc(-c2cscn2)n1,OSISBAZEIPZKQL-UHFFFAOYSA-N
rxn:5:198443:223418:228623,c1cc2c(-c3csc4nccc(-c5sccc5C5CCC5)c34)c[nH]cc-2n1,SEUMVWQLTRYEQO-UHFFFAOYSA-N
rxn:5:198417:228002:223454,O=c1[nH]cccc1-c1ccnc2cc(-c3sccc3C3CCCC3)sc12,MFVJTOUVUVOZRB-UHFFFAOYSA-N
rxn:5:198443:227443:229013,c1cc(-c2sccc2C2CC2)c2c(-c3cncc(-c4ccsc4)c3)csc2n1,JMHRQLKOKTVBOQ-UHFFFAOYSA-N
rxn:5:198443:229013:223232,c1cc(-c2cc[nH]n2)cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)c1,ORGODRQOYOVYNX-UHFFFAOYSA-N
rxn:5:198443:229203:227647,CCc1ccsc1-c1csc2nccc(-c3ccnc(-c4cscn4)c3)c12,RZCZHIPNKKUZOM-UHFFFAOYSA-N
rxn:5:198417:228623:229022,Cc1cncc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c1C,RARHCEHCWBVZGB-UHFFFAOYSA-N
rxn:5:198417:228002:228323,CCOc1nccc(-c2ccnc3cc(-c4sccc4C4CCCC4)sc23)c1F,CIPVZINJIGXBCR-UHFFFAOYSA-N
rxn:5:198443:229203:227730,CCc1ccsc1-c1csc2nccc(-c3cn(-c4nccs4)nc3C)c12,VHCBZZLXRVNUEB-UHFFFAOYSA-N
rxn:5:198417:227643:227728,c1csc(-c2ccc(-c3cc4nccc(-c5cnc(-c6nccs6)nc5)c4s3)cn2)n1,XPGVHPXBJLWLCK-UHFFFAOYSA-N
rxn:5:198443:229203:227649,CCc1ccsc1-c1csc2nccc(-c3ccnc(-c4nccs4)c3)c12,YQXHIIHCRUAIRS-UHFFFAOYSA-N
rxn:5:198443:229203:227651,CCc1ccsc1-c1csc2nccc(-c3cncc(-c4nccs4)c3)c12,LNLJJUTZLZKHSM-UHFFFAOYSA-N
rxn:5:198417:228623:229023,Cc1cc(C)c(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)cn1,BRSYLFWYPUQRED-UHFFFAOYSA-N
rxn:1:62384:2891,CC1(C)OB(c2ccccc2-c2cn(CCCB(O)O)nn2)OC1(C)C,OQDBIERMOQCCCY-UHFFFAOYSA-N
rxn:1:59615:29092,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(CO)n3)nn2)c2ccc(Br)cc2)OC1(C)C,KOSXQDPJRWCDAZ-UHFFFAOYSA-N
rxn:1:62688:29103,CC1(C)OB(C(F)=C(CCc2cn(-c3cc(I)cc(I)c3I)nn2)C(F)(F)F)OC1(C)C,ZTDKZEMAXKMMKX-UHFFFAOYSA-N
rxn:1:59583:38145,CC(C=C(F)B1OC(C)(C)C(C)(C)O1)Cn1cc(-c2cc(I)ccc2Cl)nn1,OXEKWGIBFFTXNZ-UHFFFAOYSA-N
rxn:1:62588:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(C2CCCC2I)nn1,APGYBMWQZOLOPO-UHFFFAOYSA-N
rxn:1:45972:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccc(C=NO)cc3)nn2)OC1(C)C,YQBUFYCHCUOSPB-UHFFFAOYSA-N
rxn:1:61799:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cc(F)ccc3I)nn2)OC1(C)C,KBKRIZMOMMWPMP-UHFFFAOYSA-N
rxn:1:54869:26047,O=C1CC(c2cn(-c3cc(Cl)c(Cl)c(Cl)c3)nn2)CN1CCCO,WFJNTRQYQXILLN-UHFFFAOYSA-N
rxn:1:62384:6442,CC1(C)OB(c2cnn(Cc3cn(CCCB(O)O)nn3)c2)OC1(C)C,BBCQGQDAPOOZJW-UHFFFAOYSA-N
rxn:1:43662:1394,OC1(c2cn(CC#Cc3cc(Cl)cc(Br)c3)nn2)CSC1,QRPSGBZXGUAQEK-UHFFFAOYSA-N
rxn:1:52107:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2cc(Br)cnc2O)nn1,YPBBWAVREXIGAF-UHFFFAOYSA-N
rxn:1:62384:27740,CC1(C)OB(c2ccncc2-c2cn(CCCB(O)O)nn2)OC1(C)C,FWOYYEWUVMYTGB-UHFFFAOYSA-N
rxn:1:48448:29054,CSc1nc(Cl)c(C(O)C(O)Cn2cc(CC3(C=C(F)B4OC(C)(C)C(C)(C)O4)CC(F)(F)C3)nn2)c(Cl)n1,ZMLMVFUXGHQDNH-UHFFFAOYSA-N
rxn:1:41436:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(Cl)c3Cl)nn2)OC1(C)C,CZCZAFMXYOAXRA-UHFFFAOYSA-N
rxn:1:65609:586,OB(O)c1cn(-c2c(Br)cc(Br)cc2Br)nn1,SSRYTNZMTKKBIJ-UHFFFAOYSA-N
rxn:1:59915:11764,NS(=O)(=O)N1CCCC1c1cn(Cc2sc(Br)cc2Br)nn1,YXHJXKVLFWLDPY-UHFFFAOYSA-N
rxn:1:62384:31876,CC1(C)OB(c2cnccc2-c2cn(CCCB(O)O)nn2)OC1(C)C,RPNCNVNQDROLRZ-UHFFFAOYSA-N
rxn:1:62588:6467,CC1(C)OB(c2cnn(CCc3cn(C4CCCC4I)nn3)c2)OC1(C)C,GYOWYSIJKFJYLJ-UHFFFAOYSA-N
rxn:1:41907:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccc(I)cc3Cl)nn2)OC1(C)C,GGKCYHZMCSLGIA-UHFFFAOYSA-N
rxn:1:65295:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccccc3Br)nn2)OC1(C)C,CJDTVYCHAORYOJ-UHFFFAOYSA-N
rxn:1:57658:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccccc3Cl)nn2)OC1(C)C,BOERXYYZFHYZMH-UHFFFAOYSA-N
rxn:1:47232:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1cc(Cl)cc(Cl)c1Cl,HTWIRXKCWRLSAN-UHFFFAOYSA-N
rxn:1:51388:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(Cl)n3)nn2)OC1(C)C,LTZOPLXGQNAFBG-UHFFFAOYSA-N
rxn:1:65013:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2cccc(I)c2)nn1,QIEOUZJJYBATLF-UHFFFAOYSA-N
rxn:1:62384:31999,CC1(C)OB(c2cncnc2-c2cn(CCCB(O)O)nn2)OC1(C)C,ZOGKYLWDPAZSLV-UHFFFAOYSA-N
rxn:1:59929:29052,COc1ccc(-n2cc(CCC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)nc1,BECPPFXQGORFSI-UHFFFAOYSA-N
rxn:1:59609:31509,CC1(C)OB(C(F)=C(Cn2cc(-c3cncc(CO)c3)nn2)c2ccc(Cl)cc2)OC1(C)C,CLOFALKGBGLUOC-UHFFFAOYSA-N
rxn:1:61592:27740,CC1(C)OB(c2ccncc2-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)OC1(C)C,VJDLLEUFKVKQEV-LSDHHAIUSA-N
rxn:1:59915:6341,O=C(Cl)OC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCSC1,FRUSZNIQXISDOP-UHFFFAOYSA-N
rxn:1:65013:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(I)c3)nn2)OC1(C)C,VHKSNBDWKUBJII-UHFFFAOYSA-N
rxn:1:47241:23328,O=C(Cl)c1cn(CC(O)C(O)c2cc(Cl)c(F)c(Cl)c2)nn1,RHGLQWZEUPRSPY-UHFFFAOYSA-N
rxn:1:59609:29092,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(CO)n3)nn2)c2ccc(Cl)cc2)OC1(C)C,DQWYICZXESBWRA-UHFFFAOYSA-N
rxn:1:42029:29052,Cc1ccc(-n2cc(CCC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)cc1I,QADUQKAUKAJUCD-UHFFFAOYSA-N
rxn:1:62588:31878,CC1(C)OB(Cc2cn(C3CCCC3I)nn2)OC1(C)C,NMYYJZRLXZHDEN-UHFFFAOYSA-N
rxn:1:55948:23057,Cc1nn(CCc2cn(CCI)nn2)c(C)c1B1OC(C)(C)C(C)(C)O1,DLBZEIFYUFQZQF-UHFFFAOYSA-N
rxn:2:166024:115258,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3ccco3)cn12,HUACEMANGMSISV-UHFFFAOYSA-N
rxn:2:166024:120084,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3C3CCC3)cn12,WCCYBAPBFIZVOT-UHFFFAOYSA-N
rxn:2:166024:122002,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(=S)n(C)c3C)cn12,JQIIWQDYMMNMAV-UHFFFAOYSA-N
rxn:2:166024:153092,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3[nH]nc4cccnc34)cn12,UIMVEGYSYAWUMV-UHFFFAOYSA-N
rxn:2:166024:138486,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cscn3)cn12,KTAIPWICPIUDED-UHFFFAOYSA-N
rxn:2:77559:96780,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3ccccc3)nc2C)[nH]1,XRCKKQRTBZXGCP-UHFFFAOYSA-N
rxn:2:78847:100888,Cc1cncc2[nH]cc(C(C)Nc3cc(C(C)C)nc(C4CC4)n3)c12,SBGYKQIKGHGSTK-UHFFFAOYSA-N
rxn:2:166024:72146,Cc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,PIVDIBAEPOSJRA-UHFFFAOYSA-N
rxn:2:166024:117557,Cc1nc(C)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)s1,SCSLHSWVVMZUSK-UHFFFAOYSA-N
rxn:2:102148:163892,CCC(C)c1cc(NC(C)c2ncnc3c(C)cccc23)nc(C2CC2)n1,MXWYUXMBKMKYKP-UHFFFAOYSA-N
rxn:2:137350:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nncc(C(C)(C)C)n1,LELBMSQYLFKPOT-UHFFFAOYSA-N
rxn:2:131336:105881,CCC(CC)c1cc(NC(C)c2cnc3ncnn3c2C)nc(C2CC2)n1,NKGNGMRFHHHLFY-UHFFFAOYSA-N
rxn:2:96991:128509,CSc1c(NC(c2ccoc2)c2cccs2)c(=O)c1=O,PJPQDAKILQCCHM-UHFFFAOYSA-N
rxn:2:166024:73139,CCCc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,GJGMMRMMJHEQSO-UHFFFAOYSA-N
rxn:2:88555:143484,CC(Nc1[nH]ncc1-c1nn[nH]n1)c1sc(-c2cccs2)nc1C1CC1,PLUSRPGJUFEZKS-UHFFFAOYSA-N
rxn:2:166024:72156,CCOc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,ULGIHGKIWIBZHO-UHFFFAOYSA-N
rxn:2:75686:143484,CC(Nc1nc(-c2ccsc2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,XVMCVQAMZWTHEP-UHFFFAOYSA-N
rxn:2:125845:69508,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccsc2)cc1,ILTMUKZRJSYVQA-UHFFFAOYSA-N
rxn:2:125845:117232,Cc1cc(-c2ccoc2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,LKXIIQOMOXYTQF-UHFFFAOYSA-N
rxn:2:166024:107741,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4cn(C)nc34)cn12,ZQXJCOJJXRQMMJ-UHFFFAOYSA-N
rxn:2:114237:143484,CC(Nc1nc(-c2ncccn2)ns1)c1sc(-c2cccs2)nc1C1CC1,RZYCJWBMSHBGTR-UHFFFAOYSA-N
rxn:2:79483:143484,CC(Nc1n[nH]c(-n2cccc2)n1)c1sc(-c2cccs2)nc1C1CC1,LIPWUJKANOZKKD-UHFFFAOYSA-N
rxn:2:71353:113658,CCc1nc(C2CC2)c(C(C)Nc2nc(-c3nccs3)n[nH]2)s1,GQEUHDYPXHACQX-UHFFFAOYSA-N
rxn:2:140079:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nnc(-c2nncn2CC(C)C)[nH]1,TVXSWFCGPBJKLM-UHFFFAOYSA-N
rxn:2:88982:83398,Cc1ccc(-c2cccs2)c(C(C)Nc2nc(-c3cscn3)n[nH]2)c1,AHHYAFNHOCLIEA-UHFFFAOYSA-N
rxn:2:104648:143484,CC(Nc1[nH]ncc1-c1ccncn1)c1sc(-c2cccs2)nc1C1CC1,VQPZMTCVCODYIS-UHFFFAOYSA-N
rxn:2:166024:94297,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4cnn(C)c34)cn12,UEGZPCWXVBHEBV-UHFFFAOYSA-N
rxn:2:91842:143484,CC(Nc1nc(-c2nccn2C)cs1)c1sc(-c2cccs2)nc1C1CC1,JJKYBCNECKZXOH-UHFFFAOYSA-N
rxn:2:86731:143484,CCCC(C)c1cc(NC(C)c2sc(-c3cccs3)nc2C2CC2)[nH]n1,XNCSKZMKALDYLK-UHFFFAOYSA-N
rxn:2:166024:97167,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3ccco3)cn12,MJBIVLPCBFLXLU-UHFFFAOYSA-N
rxn:2:166024:102518,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4scnc34)cn12,ZIIOWTZIYYAFTR-UHFFFAOYSA-N
rxn:2:166024:68793,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ccn(C)c34)cn12,XSKCRUBYAHKMCW-UHFFFAOYSA-N
rxn:2:166024:71515,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cccs3)cn12,ZNCAUYOQFFVFAF-UHFFFAOYSA-N
rxn:2:125845:91563,Cc1cc(-c2ccco2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,HGHHWIVLWSSVPL-UHFFFAOYSA-N
rxn:2:166024:130912,Cc1csc(-c2ccsc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)n1,SOEYKOZROKWXCB-UHFFFAOYSA-N
rxn:2:79634:83949,Cc1[nH]c(NC(C)c2snnc2C2CC2)nc2ncnc1-2,SPECWWHOCZMEJU-UHFFFAOYSA-N
rxn:2:166024:104436,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3C)cn12,NAAQFTWSPSIQAU-UHFFFAOYSA-N
rxn:2:166024:80853,Cc1ccsc1-c1nnc2cnc(NC(C)c3nccc4cc[nH]c34)cn12,FWNUNFYLPPYHDE-UHFFFAOYSA-N
rxn:2:166024:125347,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3cccs3)cn12,YXCVHSPZCXKVNE-UHFFFAOYSA-N
rxn:5:198443:229203:227732,CCc1ccsc1-c1csc2nccc(-c3cn(-c4cncs4)nc3C)c12,FEBDTIRQAQBUFQ-UHFFFAOYSA-N
rxn:5:198443:226680:229016,Fc1cnc(-n2cccc2)cc1-c1csc2nccc(-c3ccsc3C3CC3)c12,FSBHCBHRMRWFJB-UHFFFAOYSA-N
rxn:5:198443:227417:229013,c1cc(-c2csc3nccc(-c4sccc4C4CC4)c23)cc(-c2ccsc2)n1,VZELWRIOICXURZ-UHFFFAOYSA-N
rxn:5:198443:229203:226680,CCc1ccsc1-c1csc2nccc(-c3cc(-n4cccc4)ncc3F)c12,XZGOOQRXFRMAHG-UHFFFAOYSA-N
rxn:5:198443:229013:227649,c1cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)cc(-c2nccs2)n1,GTURKBMCHIOOSY-UHFFFAOYSA-N
rxn:5:198443:226664:229203,CCc1ccsc1-c1ccnc2scc(-c3cc(N4CCCC4)ncc3F)c12,MRKPVYUIWLRIBR-UHFFFAOYSA-N
rxn:5:198424:227636:228429,CSc1ccc(F)c(-c2noc3cccc(-c4ccc(-c5cnccn5)s4)c23)c1F,RTOPNHQYTFRQEH-UHFFFAOYSA-N
rxn:5:198443:228623:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,FNZPBSMTCMTHAD-UHFFFAOYSA-N
rxn:5:192709:229226:229270,N#Cc1ccc(-c2cc(CN3CCC3)ccc2-c2cnc(C#N)s2)s1,YYODFSIUQOMXPT-UHFFFAOYSA-N
rxn:5:198417:228623:223321,Cc1ccc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c2cn[nH]c12,HENVOAAXCUSCHG-UHFFFAOYSA-N
rxn:5:198417:228623:229063,N#Cc1cnccc1-c1ccnc2cc(-c3sccc3C3CCC3)sc12,JLRXEIKJTPDELJ-UHFFFAOYSA-N
rxn:5:198443:227442:229013,c1cc(-c2sccc2C2CC2)c2c(-c3cncc(-c4ccoc4)c3)csc2n1,MNGKWFNWYODNLA-UHFFFAOYSA-N
rxn:5:198443:227442:229203,CCc1ccsc1-c1ccnc2scc(-c3cncc(-c4ccoc4)c3)c12,LGGRICIMIKNFMT-UHFFFAOYSA-N
rxn:5:194947:228384:226700,N#Cc1cccc(-c2ccc(-c3nccs3)s2)c1-c1ccc(-c2cccs2)nc1F,IANIHVFYSPHCNM-UHFFFAOYSA-N
rxn:5:198417:228002:228778,COc1cccc(-c2ccnc3cc(-c4sccc4C4CCCC4)sc23)c1F,SAXZIXLKEVDCPA-UHFFFAOYSA-N
rxn:5:198443:227392:229203,CCc1ccsc1-c1ccnc2scc(-c3cncc(-n4cccc4)c3)c12,MRGOQCCIIYCHFZ-UHFFFAOYSA-N
rxn:5:198444:226680:229203,CCc1ccsc1-c1ccnc2occ(-c3cc(-n4cccc4)ncc3F)c12,JGEGYXHKNBHIFI-UHFFFAOYSA-N
rxn:5:198443:227650:229203,CCc1ccsc1-c1ccnc2scc(-c3cncc(-c4cncs4)c3)c12,QKNQXEUZEMYLOP-UHFFFAOYSA-N
rxn:5:198443:226680:229239,CSc1ccsc1-c1ccnc2scc(-c3cc(-n4cccc4)ncc3F)c12,ZWDZVZNKFLCRCT-UHFFFAOYSA-N
rxn:5:198443:227429:229013,c1csc(-c2cncc(-c3csc4nccc(-c5sccc5C5CC5)c34)c2)c1,UGPNRNJBAQBYEZ-UHFFFAOYSA-N
rxn:5:198443:227651:229203,CCc1ccsc1-c1ccnc2scc(-c3cncc(-c4nccs4)c3)c12,RTQJFIJETIMNSK-UHFFFAOYSA-N
rxn:5:198417:228002:227498,COc1cc(N(C)C)ncc1-c1ccnc2cc(-c3sccc3C3CCCC3)sc12,VHCMYRZONFNMIR-UHFFFAOYSA-N
rxn:5:198443:229013:226680,Fc1cnc(-n2cccc2)cc1-c1ccnc2scc(-c3sccc3C3CC3)c12,KKIUSXRCSQYCCH-UHFFFAOYSA-N
rxn:5:198443:226680:229238,CSc1sccc1-c1ccnc2scc(-c3cc(-n4cccc4)ncc3F)c12,CTLIVBZIJJCMLM-UHFFFAOYSA-N
rxn:5:198417:228623:223413,c1cc(-c2cncc3[nH]ccc23)c2sc(-c3sccc3C3CCC3)cc2n1,WNQRTVZPTCXTBX-UHFFFAOYSA-N
rxn:5:198443:229013:227650,c1cc(-c2cncc(-c3cncs3)c2)c2c(-c3sccc3C3CC3)csc2n1,BIGOABBSNJPPCE-UHFFFAOYSA-N
rxn:5:198443:229013:223236,c1cc(-c2ncc[nH]2)cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)c1,AWQLEOVEVVXPAB-UHFFFAOYSA-N
rxn:5:198443:226680:229204,CCc1sccc1-c1ccnc2scc(-c3cc(-n4cccc4)ncc3F)c12,HVQULBNOKWIZQD-UHFFFAOYSA-N
rxn:5:194947:228278:226854,COc1cc(C)c(F)cc1-c1cccc(C#N)c1-c1c(F)ccc(OC)c1[N+](=O)[O-],KAIXGIMZQZZNLC-UHFFFAOYSA-N
rxn:5:198443:229013:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3sccc3C3CC3)c12,LAJAWJSHRZUADM-UHFFFAOYSA-N
rxn:5:198443:226680:229013,Fc1cnc(-n2cccc2)cc1-c1csc2nccc(-c3sccc3C3CC3)c12,JUKXLYUYJIRNFD-UHFFFAOYSA-N
rxn:5:198443:223238:229013,c1cc(-c2cn[nH]c2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,RRJHXSXBMNTUKZ-UHFFFAOYSA-N
rxn:5:198443:227392:229013,c1ccn(-c2cncc(-c3csc4nccc(-c5sccc5C5CC5)c34)c2)c1,VFIGHKKMPABPRH-UHFFFAOYSA-N
rxn:5:190533:228623:228755,CCOC(=O)c1cnc2sc(-c3sccc3C3CCC3)cc2c1-c1cncc(OC)c1C,WWFZCMOOFJIHNV-UHFFFAOYSA-N
rxn:3:60580:38974:75807,C=CC[C@@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cscn2)nn1,FLDLCCGSIJULIU-BHWOMJMDSA-N
rxn:3:59937:24882:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4ccccn4)nn3)C1C2,UWMJEZYMYAPVLC-UHFFFAOYSA-N
rxn:3:60580:38974:134808,C=CC[C@@H](C(=O)NCC1(C)CCCC(CC)C1)n1cc(-c2cscn2)nn1,XWAIRGALEKHZKX-VDUSKEEQSA-N
rxn:3:60582:38974:136177,C=CC[C@H](C(=O)NC1CC12C1CC3CC(C1)CC2C3)n1cc(-c2cscn2)nn1,VZGBQSBVHDYMDE-KCNJDEAWSA-N
rxn:3:60582:38974:134272,C=CC[C@H](C(=O)NCC1CCCC(CC)CC1)n1cc(-c2cscn2)nn1,SFUZTRFVXHTPGP-LADRWXRNSA-N
rxn:3:59969:38842:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cccnc4)nn3)[C@@H]1C2,NCKQBHYSBQCHTC-IZIDUINSSA-N
rxn:3:61918:38974:67866,CSCC[C@@H](C(=O)N[C@@H]1CC12CCCCC2)n1cc(-c2cscn2)nn1,ICORHEDGYQPSIQ-JKSUJKDBSA-N
rxn:3:60580:38974:86610,C=CC[C@@H](C(=O)NCC1CCCC(C)(C)CC1)n1cc(-c2cscn2)nn1,SASQOBITRSAWKB-PKHIMPSTSA-N
rxn:3:59969:39027:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccc(F)nc4)nn3)[C@@H]1C2,FONBULIQZVDDTO-YARWXLNWSA-N
rxn:3:61930:38974:131978,CSCC[C@H](C(=O)N[C@H]1CC12CCCCC2)n1cc(-c2cscn2)nn1,ICORHEDGYQPSIQ-CVEARBPZSA-N
rxn:3:59969:6420:127567,Cc1ccc(C)c(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccc(-c6cncnc6)s5)nn4)[C@@H]2C3)C2CC3CCC2C3)c1,PAVAAPTYDIGGGK-OPKAAGLVSA-N
rxn:3:60582:38974:134808,C=CC[C@H](C(=O)NCC1(C)CCCC(CC)C1)n1cc(-c2cscn2)nn1,XWAIRGALEKHZKX-RVSXGSNBSA-N
rxn:3:59969:9307:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cncc(F)c4)nn3)[C@@H]1C2,SESZPVHXTBSLDA-SHRIHUKYSA-N
rxn:3:59969:2641:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cc(F)ccn4)nn3)[C@@H]1C2,SVRXHCFWMMTFER-BVNYAHFYSA-N
rxn:3:61918:6422:105039,CSCC[C@@H](C(=O)NC(C)C1CCOC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JFLYOHNJACWDQF-DQPZFDDXSA-N
rxn:3:61930:35065:75807,CSCC[C@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cccs2)nn1,HINTVLCPBHISLE-PYUWXLGESA-N
rxn:3:61930:38974:134449,CSCC[C@H](C(=O)NCCC12CCCC(CC1)C2)n1cc(-c2cscn2)nn1,UHCYGVMKWRYUBJ-RVSXGSNBSA-N
rxn:3:59969:826:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ncccc4F)nn3)[C@@H]1C2,HXUQNXAGANEXDT-PPJPESNYSA-N
rxn:3:59937:39395:119221,Cc1cc(C)cc(C2(NC(=O)C34CCC(n5cc(-c6cncs6)nn5)C3C4)CCCCCC2)c1,SLHZUEZIULLWMX-UHFFFAOYSA-N
rxn:3:49499:39443:119221,Cc1cc(C)cc(C2(NC(=O)[C@H]3C[C@H](Cn4cc(-c5ccns5)nn4)C3)CCCCCC2)c1,MIPKPQLGSMIZQL-MEMLXQNLSA-N
rxn:3:59969:39393:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccncc4F)nn3)[C@@H]1C2,RDTPJPHHSOLWSJ-BVNYAHFYSA-N
rxn:3:59969:357:91132,Cc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)s1,AHATUQJAEOHIIY-SHHWIGLISA-N
rxn:3:59969:38676:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cccnc4F)nn3)[C@@H]1C2,XOISHSFZOWUOAK-GLCQVJMRSA-N
rxn:3:59969:39438:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccc(F)cn4)nn3)[C@@H]1C2,LBHOQUDCMMKBOF-BVNYAHFYSA-N
rxn:3:59969:39780:102697,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccoc5C)C5C6CC7CC(C6)CC5C7)C[C@@H]34)nn2)ncn1,XVLDEMMSELXCQY-XTKVNESMSA-N
rxn:3:61930:39443:105587,CCC1CCCC(NC(=O)[C@@H](CCSC)n2cc(-c3ccns3)nn2)CC1,AJGHMOKAUMDNQB-VMBOVVBDSA-N
rxn:3:61930:38974:90258,CCC1CCC2(CC1)CC2NC(=O)[C@@H](CCSC)n1cc(-c2cscn2)nn1,APEGDXLFZPIKSV-SFUMPSQQSA-N
rxn:3:59969:24101:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cnc(F)c(F)c4)nn3)[C@@H]1C2,OCMDVDRXSQYVOM-SRXFZZCXSA-N
rxn:3:59969:22934:124312,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)c1,XPCXBFJNNLRDNQ-RJTVTVFQSA-N
rxn:3:61918:38974:105587,CCC1CCCC(NC(=O)[C@H](CCSC)n2cc(-c3cscn3)nn2)CC1,SQGSCMXRZAHTKL-JMLCCBQJSA-N
rxn:3:61918:29088:134411,CSCC[C@@H](C(=O)NC1CC12CCCCCC2)n1cc(-c2csc(C)n2)nn1,LHBVMNJWRGWLAY-ZENAZSQFSA-N
rxn:3:49499:38166:102697,Cc1cccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4C)C4C5CC6CC(C5)CC4C6)C3)nn2)c1,VJFFMPQHZUNCGF-WYVWPYOGSA-N
rxn:3:61918:38974:141642,CSCC[C@@H](C(=O)NCCC1CCC(C)(C)C1)n1cc(-c2cscn2)nn1,WZZAVSQHVQJEFZ-JRZJBTRGSA-N
rxn:3:60580:38974:136177,C=CC[C@@H](C(=O)NC1CC12C1CC3CC(C1)CC2C3)n1cc(-c2cscn2)nn1,VZGBQSBVHDYMDE-LVIFKSFGSA-N
rxn:3:60582:38974:81698,C=CC[C@H](C(=O)NC1(C)CCC(CCC)CC1)n1cc(-c2cscn2)nn1,XNSNSUWLLNLZDE-RVSXGSNBSA-N
rxn:1:52105:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2nc(Br)ccc2O)nn1,DPTIMNRZMVSOAB-UHFFFAOYSA-N
rxn:1:59596:8537,CC1(C)OB(C(F)=C2COCC2n2cc(-c3ccc(CO)cn3)nn2)OC1(C)C,GBLLPUFWPHDVJB-UHFFFAOYSA-N
rxn:1:59587:39742,CC1(C)OB(C(F)=C(Cn2cc(C=NO)nn2)c2ccc(O)cc2)OC1(C)C,SWWMTMBJWZYTJA-UHFFFAOYSA-N
rxn:1:51388:23057,Cc1nn(CCc2cn(-c3cccc(Cl)n3)nn2)c(C)c1B1OC(C)(C)C(C)(C)O1,MYVPNKCBMTVQJJ-UHFFFAOYSA-N
rxn:1:62423:29052,Cc1cc(-n2cc(CCC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)nc(N)n1,IUEWZLYICUEYLO-UHFFFAOYSA-N
rxn:1:42120:23726,O=S1(=O)CC(O)(c2cn(CC#Cc3ccc(Cl)c(Cl)c3)nn2)C1,GMVBECHEMVWUBA-UHFFFAOYSA-N
rxn:1:47230:31878,CC1(C)OB(Cc2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)OC1(C)C,OUBWPCKDHYMRAW-UHFFFAOYSA-N
rxn:1:61914:29052,CC1(C)OB(C(F)=CCCc2cn(C(=O)c3cccs3)nn2)OC1(C)C,NUXFTBZEPDOEHA-UHFFFAOYSA-N
rxn:1:59587:39085,CC1(C)OB(C(F)=C(Cn2cc(C=O)nn2)c2ccc(O)cc2)OC1(C)C,YLVXZKHCLBZBOB-UHFFFAOYSA-N
rxn:1:65328:23057,Cc1nn(CCc2cn(CCBr)nn2)c(C)c1B1OC(C)(C)C(C)(C)O1,QUJAUPSMVOADSR-UHFFFAOYSA-N
rxn:1:42379:23726,O=S1(=O)CC(O)(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C1,AROOOCQXTMPVCF-UHFFFAOYSA-N
rxn:1:62305:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3ccc(Br)nc3)nn2)C2CC2)OC1(C)C,KIBMRVLPIJRGEL-UHFFFAOYSA-N
rxn:1:47492:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CC(O)C(O)c2cc(Cl)c(N)c(Cl)c2)nn1,DJNPWEQWQWSDIK-UHFFFAOYSA-N
rxn:1:42388:1394,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CSC1,JYSAGHDGWBEFDS-UHFFFAOYSA-N
rxn:1:52103:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2ccc(O)c(Cl)n2)nn1,JSWMGTRGOCFINB-UHFFFAOYSA-N
rxn:1:55948:29052,CC1(C)OB(C(F)=CCCc2cn(CCI)nn2)OC1(C)C,ZYSTZVPUGJTEKN-UHFFFAOYSA-N
rxn:1:55904:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(-c2ncc(Br)s2)nn1,QTAYMHATCBNNML-UHFFFAOYSA-N
rxn:1:65796:31999,CN(C)CCCn1cc(-c2ncncc2B2OC(C)(C)C(C)(C)O2)nn1,IMAPUTUFXFLBHG-UHFFFAOYSA-N
rxn:1:55904:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3ncc(Br)s3)nn2)C2CC2)OC1(C)C,QZUQDTDJYJWWEI-UHFFFAOYSA-N
rxn:1:55948:23789,CC(C)(c1cn(CCI)nn1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1,BCHIXDIJHLYEIO-UHFFFAOYSA-N
rxn:1:60111:29101,CC1(C)OB(C(F)=C2CCCC2Cc2cn(I)nn2)OC1(C)C,SWSPIRVRSWZVRE-UHFFFAOYSA-N
rxn:1:59871:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2c(F)cc(I)cc2F)nn1,ZXNJYCSQKLVOGM-UHFFFAOYSA-N
rxn:1:42379:1394,OC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CSC1,TXRGZXVNBHCNEY-UHFFFAOYSA-N
rxn:1:55948:29100,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(CCc2cn(CCI)nn2)c1,LCMRKIHZMWERPC-UHFFFAOYSA-N
rxn:1:62588:27741,CC1(C)OB(c2cnc(-c3cn(C4CCCC4I)nn3)nc2)OC1(C)C,YCLCBHFKFFYURD-UHFFFAOYSA-N
rxn:1:47230:7167,OCc1cn(CC(O)C(O)c2cc(Cl)c(Cl)cc2Cl)nn1,LHDUBUQURHEDAT-UHFFFAOYSA-N
rxn:1:59220:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2cc(Br)c(O)c(Br)c2)nn1,XXEYKLUAIJONPG-UHFFFAOYSA-N
rxn:1:62588:3649,CC1(C)OB(c2ccccc2OCc2cn(C3CCCC3I)nn2)OC1(C)C,GOFYNSUNQBGODO-UHFFFAOYSA-N
rxn:1:45570:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ncn(CCC#N)n3)nn2)OC1(C)C,LYLXVGSKDBOHAF-UHFFFAOYSA-N
rxn:1:40720:29052,CC1(C)OB(C(F)=CCCc2cn(CC=Cc3cnn4ccc(Cl)nc34)nn2)OC1(C)C,IMUDQSQDBQDCFG-UHFFFAOYSA-N
rxn:1:65013:29103,CC1(C)OB(C(F)=C(CCc2cn(-c3cccc(I)c3)nn2)C(F)(F)F)OC1(C)C,BTCFKIRPRYYECZ-UHFFFAOYSA-N
rxn:1:59605:39085,COc1ccc(C(Cn2cc(C=O)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)cc1,BTTRTHQKRBATND-UHFFFAOYSA-N
rxn:1:62321:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2cnc(Cl)c(Br)c2)nn1,PVJPXUHGAKJPHC-UHFFFAOYSA-N
rxn:1:42377:23726,O=S1(=O)CC(O)(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C1,GZCQJRYALPQYCH-UHFFFAOYSA-N
rxn:1:65651:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(C=CCO)c3)nn2)OC1(C)C,FHJUEXXBISKJQW-UHFFFAOYSA-N
rxn:1:49433:31878,CC1(C)OB(Cc2cn(C3(CI)CNC3)nn2)OC1(C)C,PGWKPSRZEMLFBE-UHFFFAOYSA-N
rxn:1:61813:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3ncc(Br)cc3Cl)nn2)C2CC2)OC1(C)C,GBEAMBZPUFEQQZ-UHFFFAOYSA-N
rxn:1:52180:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(F)n3)nn2)OC1(C)C,URWCBAPARSDYQX-UHFFFAOYSA-N
rxn:1:42388:23726,O=S1(=O)CC(O)(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)C1,JGBMYUANIJNWCT-UHFFFAOYSA-N
rxn:1:59614:31214,CC1(C)OB(C(F)=C(Cn2cc(CBr)nn2)c2ccc(Cl)cc2Cl)OC1(C)C,AYFHIVRDCMYHEV-UHFFFAOYSA-N
rxn:1:47230:23379,OC(Cn1cc(CCCS)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,DIJXOJJLJGCRTF-UHFFFAOYSA-N
rxn:1:41903:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(C#CC=O)c3)nn2)OC1(C)C,HCLXBJZWKNTNTE-UHFFFAOYSA-N
rxn:1:51751:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2ccc(O)cn2)nn1,SLUSEMPIAHPZJP-UHFFFAOYSA-N
rxn:1:49702:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3cnccn3)nn2)C2CC2)OC1(C)C,CVWQQJOWUXJFAL-UHFFFAOYSA-N
rxn:1:42315:27740,CC1(C)OB(c2ccncc2-c2cn(CC#Cc3c(Cl)ccnc3Cl)nn2)OC1(C)C,HQQBCJOOTRQWRA-UHFFFAOYSA-N
rxn:1:59587:23328,CC1(C)OB(C(F)=C(Cn2cc(C(=O)Cl)nn2)c2ccc(O)cc2)OC1(C)C,LGZUIBKWVXGVDC-UHFFFAOYSA-N
rxn:1:48928:29057,CC1(C)OB(C(F)=CCC(c2cn(CCC(O)C(O)c3cc(Cl)c(N)c(Cl)c3)nn2)C2CC2)OC1(C)C,TVALELBBGNQXRZ-UHFFFAOYSA-N
rxn:1:59596:39073,CC1(C)OB(C(F)=C2COCC2n2cc(-c3ncc(Cl)cc3N)nn2)OC1(C)C,QHTUCZDSCUAEBE-UHFFFAOYSA-N
rxn:1:42120:1394,OC1(c2cn(CC#Cc3ccc(Cl)c(Cl)c3)nn2)CSC1,HCEZBZZTHILBQM-UHFFFAOYSA-N
rxn:1:43322:29061,CC1CC2(COC(Cn3cc(CC(C)(C)C=C(F)B4OC(C)(C)C(C)(C)O4)nn3)C2)C1,VCRJNKQVFPBNOM-UHFFFAOYSA-N
rxn:1:51388:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3cccc(Cl)n3)nn2)C2CC2)OC1(C)C,SVOYACGCTSZEOU-UHFFFAOYSA-N
rxn:1:59615:39924,CNc1ccc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Br)cc3)nn2)nn1,XXEAUUXEJVUNBZ-UHFFFAOYSA-N
rxn:1:61052:29061,CC(O)C1CCN(C(=O)Cn2cc(CC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,JWSBOAFCXBUKLB-UHFFFAOYSA-N
rxn:1:61708:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3nonc3N)nn2)C2CC2)OC1(C)C,JDLHHXWUHYSQSV-UHFFFAOYSA-N
rxn:1:47230:586,OB(O)c1cn(CC(O)C(O)c2cc(Cl)c(Cl)cc2Cl)nn1,DOVHAERNTRWZBG-UHFFFAOYSA-N
rxn:1:51750:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2cc(O)ccn2)nn1,YAQWJOXJCJHZCU-UHFFFAOYSA-N
rxn:1:47318:29057,CC1(C)OB(C(F)=CCC(c2cn(CC(O)C(O)c3cc(CO)ccc3Cl)nn2)C2CC2)OC1(C)C,NMXKCAFJKLAOJW-UHFFFAOYSA-N
rxn:1:57755:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccccc3F)nn2)OC1(C)C,DZQLIQLAOGGUTK-UHFFFAOYSA-N
rxn:1:59615:12105,Cc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(Br)cc2)nn1,FKYBEOFJOCDKKM-UHFFFAOYSA-N
rxn:1:51749:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCC2CC2c2ncccc2O)nn1,QZGWHHKWSYILPN-UHFFFAOYSA-N
rxn:1:60977:29055,CC1CN(C(=O)Cn2cc(CC3(C=C(F)B4OC(C)(C)C(C)(C)O4)CCC3)nn2)CC1CO,RKILJENOCXFEKL-UHFFFAOYSA-N
rxn:1:48277:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1cc(F)c(Cl)cc1Cl,FMQHFPZZIVGRMY-UHFFFAOYSA-N
rxn:1:47240:23328,O=C(Cl)c1cn(CC(O)C(O)c2cc(Cl)c(Cl)c(Cl)c2)nn1,ZAMQARXSHMZLIK-UHFFFAOYSA-N
rxn:1:44413:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3cccnc3Cl)nn2)C2CC2)OC1(C)C,MXBVZTUTPJBZII-UHFFFAOYSA-N
rxn:1:62384:35517,CCn1nc(C(=O)Nc2ncc(Br)nc2-c2cn(CCCB(O)O)nn2)cc1C,OUWLMWCHJOKMDH-UHFFFAOYSA-N
rxn:1:55948:3649,CC1(C)OB(c2ccccc2OCc2cn(CCI)nn2)OC1(C)C,QXFBUXQYTWHXPP-UHFFFAOYSA-N
rxn:1:61592:3649,CC1(C)OB(c2ccccc2OCc2cn([C@@H](CCl)[C@H](O)CCl)nn2)OC1(C)C,CBDRIYFCWWVKCS-JKSUJKDBSA-N
rxn:1:61592:29103,CC1(C)OB(C(F)=C(CCc2cn([C@@H](CCl)[C@H](O)CCl)nn2)C(F)(F)F)OC1(C)C,FEKRYTKYAUSTKM-QWHCGFSZSA-N
rxn:1:61592:29052,CC1(C)OB(C(F)=CCCc2cn([C@@H](CCl)[C@H](O)CCl)nn2)OC1(C)C,JFIGLFKSLDXKEC-QWHCGFSZSA-N
rxn:1:42312:29052,CC1(C)OB(C(F)=CCCc2cn(CC#Cc3ccc(Cl)nc3Cl)nn2)OC1(C)C,CRIBKAIZWHELSH-UHFFFAOYSA-N
rxn:1:59609:39726,C=Cc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc2)nn1,JDRJBQCSYJPCGY-UHFFFAOYSA-N
rxn:1:62384:34858,Cc1cc(C)c(C(=O)Nc2ccncc2-c2cn(CCCB(O)O)nn2)cc1I,SIRPXQWTCASQJH-UHFFFAOYSA-N
rxn:1:48898:29103,Cc1cc(C(O)C(O)CCn2cc(CCC(=C(F)B3OC(C)(C)C(C)(C)O3)C(F)(F)F)nn2)cc(Cl)c1N,ANLJZWXPLCPBCS-UHFFFAOYSA-N
rxn:1:61813:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2ncc(Br)cc2Cl)nn1,CPGDLERFHWBXSH-UHFFFAOYSA-N
rxn:1:59608:12105,Cc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc2Cl)nn1,WVIPWUNERDFEGM-UHFFFAOYSA-N
rxn:1:43697:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cc(Cl)ccc3I)nn2)OC1(C)C,HLFRGPSYDGSYGE-UHFFFAOYSA-N
rxn:1:41897:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cccc(C#CCO)c3)nn2)OC1(C)C,XHCJFVYIPJHXDP-UHFFFAOYSA-N
rxn:1:42389:23726,O=S1(=O)CC(O)(c2cn(CC#Cc3cc(Cl)c(F)c(Cl)c3)nn2)C1,JIXFOIUGODDVBW-UHFFFAOYSA-N
rxn:1:51388:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2cccc(Cl)n2)nn1,WDJQQVQUNPXHDM-UHFFFAOYSA-N
rxn:1:61837:29052,CC1(C)OB(C(F)=CCCc2cn(-c3cncc(Cl)n3)nn2)OC1(C)C,HKAHAMSDSSTWGY-UHFFFAOYSA-N
rxn:1:42390:1394,OC1(c2cn(CC#Cc3cc(F)c(Cl)c(Cl)c3)nn2)CSC1,NTPBBFFMJKPZEQ-UHFFFAOYSA-N
rxn:1:48919:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(CCC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1,VDDYXNHDSSOVAU-UHFFFAOYSA-N
rxn:1:41923:27740,CC1(C)OB(c2ccncc2-c2cn(CC#Cc3ccsc3Cl)nn2)OC1(C)C,DMZXCOHVOZSLPP-UHFFFAOYSA-N
rxn:2:166024:125233,CCN1CCCC(Nc2cn3c(-c4sccc4C)nnc3cn2)c2ccccc21,KGGNOHDYHXISKN-UHFFFAOYSA-N
rxn:2:166024:113770,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3ccnn3)cn12,MKOPLIZAVYAEJZ-UHFFFAOYSA-N
rxn:2:166024:75718,COc1cccc(C)c1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,XJSHIEHLXOSTRS-UHFFFAOYSA-N
rxn:2:148311:107741,Cc1ccsc1-c1nnc2ccc(NC(C)c3cccc4cn(C)nc34)cn12,VGWVUTOOXAGUMW-UHFFFAOYSA-N
rxn:2:166024:138283,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3ccnc3)cn12,DVCDIVFMVWWISF-UHFFFAOYSA-N
rxn:2:130589:143484,Cc1ccnc2nc(NC(C)c3sc(-c4cccs4)nc3C3CC3)nn12,XPXFTRAXQBMOEK-UHFFFAOYSA-N
rxn:2:166024:98659,CCc1ccccc1C(CC)Nc1cn2c(-c3sccc3C)nnc2cn1,DYOLGSNPKRVTJE-UHFFFAOYSA-N
rxn:2:166024:133921,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1cc(C)ccc1C,QHKOHZRILYGOQY-UHFFFAOYSA-N
rxn:2:166024:81838,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4nsnc34)cn12,QJPTXWSWSIKSLQ-UHFFFAOYSA-N
rxn:2:166024:128808,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ccsc34)cn12,CBJILBXCUMJPQO-UHFFFAOYSA-N
rxn:2:77559:91984,Cc1ccsc1-c1nnc(NC(C)c2oc(-c3ccccn3)nc2C)[nH]1,JTNJDZQHPDTKCS-UHFFFAOYSA-N
rxn:2:72425:143484,CC(Nc1nc(-c2cccs2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,PNAPUYJGKRHPPP-UHFFFAOYSA-N
rxn:2:166024:94441,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccsc1C,DGZWFEAFAMUVCE-UHFFFAOYSA-N
rxn:2:168633:130912,Cc1csc(-c2nnc3cnc(NC(C)c4sccc4-c4nc(C)cs4)cn23)c1,AYFJRXXJMQAFAK-UHFFFAOYSA-N
rxn:2:166024:70379,Cc1ccsc1-c1nnc2cnc(NC(C)c3c(C)cccc3C)cn12,MRIAEMNDJAENPU-UHFFFAOYSA-N
rxn:2:166024:139011,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3ccccc3)cn12,LILGSUQXWNMHRV-UHFFFAOYSA-N
rxn:2:166024:106425,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccsc3C)cn12,PJNNHCMRCFGIDB-UHFFFAOYSA-N
rxn:2:148311:120084,Cc1ccsc1-c1nnc2ccc(NC(C)c3ccccc3C3CCC3)cn12,NDWNPLFDRXDPPG-UHFFFAOYSA-N
rxn:2:166024:97896,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1cccc2cc[nH]c12,KCRFQCASGJUFMK-UHFFFAOYSA-N
rxn:2:166024:90371,CCCOc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,ZZHUGAJWHWYKSI-UHFFFAOYSA-N
rxn:2:166024:93827,Cc1ccsc1-c1nnc2cnc(NC(C)c3nccc4cn[nH]c34)cn12,OSONFJDOLOWBPW-UHFFFAOYSA-N
rxn:2:166024:108657,Cc1cscc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,AXMZQRQVDDRWDG-UHFFFAOYSA-N
rxn:2:166024:150321,Cc1ccc2cccc(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)c2n1,NKAQUVPEZFRJRZ-UHFFFAOYSA-N
rxn:2:166024:68240,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3cncn3)cn12,DWCSZDJQJVMJSW-UHFFFAOYSA-N
rxn:2:166024:117928,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4cc[nH]c34)cn12,AGRHTHAZTHAQIW-UHFFFAOYSA-N
rxn:2:166024:96355,COc1ccnc2[nH]cc(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)c12,NJVZMWYYCNPSJX-UHFFFAOYSA-N
rxn:2:166024:111683,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccnc3-n3cccn3)cn12,NTKBOISEZHDQKL-UHFFFAOYSA-N
rxn:2:166024:66014,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ccnn34)cn12,FZGQHJYGZMZLTH-UHFFFAOYSA-N
rxn:5:198443:225613:228631,c1cc(-c2csc3nccc(-c4ccsc4C4CCC4)c23)cc(OC2CCCCC2)n1,WPDCOYWDVOJOMW-UHFFFAOYSA-N
rxn:5:198245:229013:227399,Cc1nccc(-c2cccc(-c3nccs3)c2)c1-c1sccc1C1CC1,XVFZNSWFCDRTRX-UHFFFAOYSA-N
rxn:5:198443:227651:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4nccs4)c3)c12,AOMQNJWYQOEWRF-UHFFFAOYSA-N
rxn:5:198443:228585:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3cnccc3C3CC3)c12,IWEQISHHPOKFMJ-UHFFFAOYSA-N
rxn:5:198443:229239:226372,CSc1ccsc1-c1csc2nccc(-c3ccnc(-c4ccccn4)c3)c12,JYPYQDDZOYXQDZ-UHFFFAOYSA-N
rxn:5:198443:228160:227730,CCOc1cccc(F)c1-c1csc2nccc(-c3cn(-c4nccs4)nc3C)c12,NINRPOYGPCATOB-UHFFFAOYSA-N
rxn:5:198444:227443:229203,CCc1ccsc1-c1ccnc2occ(-c3cncc(-c4ccsc4)c3)c12,DXNAKMFDYIYHJU-UHFFFAOYSA-N
rxn:5:198443:228812:227649,CSc1cccc(F)c1-c1csc2nccc(-c3ccnc(-c4nccs4)c3)c12,WSGIMYMKERYSBR-UHFFFAOYSA-N
rxn:5:198443:227729:228991,CCCc1sccc1-c1ccnc2scc(-c3cn(-c4cscn4)nc3C)c12,JLQJALWUNLIEPD-UHFFFAOYSA-N
rxn:5:198443:226664:229013,Fc1cnc(N2CCCC2)cc1-c1csc2nccc(-c3sccc3C3CC3)c12,XAUVYBFLWGDXLS-UHFFFAOYSA-N
rxn:5:198443:227649:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4nccs4)c3)c12,SINCLQHLZMDSMA-UHFFFAOYSA-N
rxn:5:198443:228681:227649,c1cc(-c2ccnc3scc(-c4ccnn4CC4CC4)c23)cc(-c2nccs2)n1,FPBPYUHBRDCADE-UHFFFAOYSA-N
rxn:5:198443:227425:229013,c1cc(-c2cncs2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,ZDFMFNWVUFIDAX-UHFFFAOYSA-N
rxn:5:198443:227730:228160,CCOc1cccc(F)c1-c1ccnc2scc(-c3cn(-c4nccs4)nc3C)c12,BNCAAYAIHIZPOC-UHFFFAOYSA-N
rxn:5:198443:228173:227730,CCOc1cc(F)ccc1-c1csc2nccc(-c3cn(-c4nccs4)nc3C)c12,OCHYUEDBEZEIDH-UHFFFAOYSA-N
rxn:5:198444:226680:229013,Fc1cnc(-n2cccc2)cc1-c1coc2nccc(-c3sccc3C3CC3)c12,PRGXWCPYYHNVGU-UHFFFAOYSA-N
rxn:5:198443:228218:229013,Fc1cnc(C2CC2)cc1-c1csc2nccc(-c3sccc3C3CC3)c12,CROOUOJIDSEPPA-UHFFFAOYSA-N
rxn:5:198443:227389:229013,c1ccn(-c2cc(-c3csc4nccc(-c5sccc5C5CC5)c34)ccn2)c1,MKSQQERKLDNJBX-UHFFFAOYSA-N
rxn:5:198443:227433:229013,c1cc(-c2cscn2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,LHMCTLFBQYCIDM-UHFFFAOYSA-N
rxn:5:198443:227399:229013,c1cc(-c2nccs2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,CJHSBRAVSMKQEO-UHFFFAOYSA-N
rxn:5:198245:229013:227396,Cc1nccc(-c2ccnc(-c3cccs3)c2)c1-c1sccc1C1CC1,VZGNCJXJUIXPFZ-UHFFFAOYSA-N
rxn:5:198443:227034:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3c(C#N)cccc3C3CC3)c12,DCWIVPJVXANMMZ-UHFFFAOYSA-N
rxn:5:198443:227647:229203,CCc1ccsc1-c1ccnc2scc(-c3ccnc(-c4cscn4)c3)c12,LFNRYGOSRYQMMY-UHFFFAOYSA-N
rxn:5:190533:229013:229023,CCOC(=O)c1cnc2sc(-c3sccc3C3CC3)cc2c1-c1cnc(C)cc1C,SVDOHQLEKWNEMM-UHFFFAOYSA-N
rxn:5:198443:228234:227653,Fc1nccc(C2CC2)c1-c1csc2nccc(-c3cncc(-c4cscn4)c3)c12,YPANZYBNPDBKOZ-UHFFFAOYSA-N
rxn:5:198443:228812:227647,CSc1cccc(F)c1-c1csc2nccc(-c3ccnc(-c4cscn4)c3)c12,OVGQARDINYYFGU-UHFFFAOYSA-N
rxn:5:198248:227651:229203,CCc1ccsc1-c1c(-c2cncc(-c3nccs3)c2)ccnc1C,MDWBPKKSDPGYMK-UHFFFAOYSA-N
rxn:5:198443:227034:227649,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3ccnc(-c4nccs4)c3)c12,MLVKGPAJNDMWBP-UHFFFAOYSA-N
rxn:5:198443:228020:227653,Fc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(-c4cscn4)c3)c12,WDHHURFMEZUMQI-UHFFFAOYSA-N
rxn:5:198444:229203:226680,CCc1ccsc1-c1coc2nccc(-c3cc(-n4cccc4)ncc3F)c12,RRGJRAVVTHBZHG-UHFFFAOYSA-N
rxn:5:198443:227034:227651,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(-c4nccs4)c3)c12,OUECGAKZFDXMPV-UHFFFAOYSA-N
rxn:5:198443:226664:229239,CSc1ccsc1-c1ccnc2scc(-c3cc(N4CCCC4)ncc3F)c12,SGSYYPLHVXEKHD-UHFFFAOYSA-N
rxn:5:198443:226372:229239,CSc1ccsc1-c1ccnc2scc(-c3ccnc(-c4ccccn4)c3)c12,TYBLZBIAMUWXIC-UHFFFAOYSA-N
rxn:2:166024:86654,CCCOc1c(C)ccc(C)c1C(CC)Nc1cn2c(-c3sccc3C)nnc2cn1,PIDPIOOESCIHFH-UHFFFAOYSA-N
rxn:2:166024:109794,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4nn(C)cc34)cn12,XLZFDVWOYKDEAY-UHFFFAOYSA-N
rxn:2:166024:103740,Cc1ccsc1-c1nnc2cnc(NC(c3cc[nH]n3)c3sccc3C)cn12,FLTLOQOEABIMJJ-UHFFFAOYSA-N
rxn:2:148311:139009,Cc1nc2c(C(C)Nc3ccc4nnc(-c5sccc5C)n4c3)cccc2s1,GJKXXSPPXULOHY-UHFFFAOYSA-N
rxn:2:120132:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,LUKDSCMQFYXVSI-UHFFFAOYSA-N
rxn:2:166024:66145,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccn4ncnc34)cn12,WRZJEBDYBYDJES-UHFFFAOYSA-N
rxn:2:148311:138486,Cc1ccsc1-c1nnc2ccc(NC(C)c3sccc3-c3cscn3)cn12,RBIBTEJJSSVVNH-UHFFFAOYSA-N
rxn:2:148311:73139,CCCc1ccccc1C(C)Nc1ccc2nnc(-c3sccc3C)n2c1,GNFIXZPAFKCUBF-UHFFFAOYSA-N
rxn:2:166024:120905,Cc1ccsc1-c1nnc2cnc(NC(C)c3cc4sccc4n3C)cn12,IQWVOYZMNBEGRM-UHFFFAOYSA-N
rxn:2:166024:94375,CCOc1ccccc1C(CC)Nc1cn2c(-c3sccc3C)nnc2cn1,JBFQVIMLGGBJIC-UHFFFAOYSA-N
rxn:2:76611:164917,CC(C)C(Nc1nnc(-c2cccn2C)[nH]1)c1cccc2ncn(C3CC3)c12,LIHVFPGDQBAFNW-UHFFFAOYSA-N
rxn:2:166024:120005,CCOc1c(C)cccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,VRKZQNPVTCINDW-UHFFFAOYSA-N
rxn:2:166024:79782,Cc1ccsc1-c1nnc2cnc(NC3CCCC(C)c4ccccc43)cn12,AYKOPZAYLZVQFP-UHFFFAOYSA-N
rxn:2:166024:170743,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3nccc4ccsc34)cn12,AFZZNSWDRDCLJV-UHFFFAOYSA-N
rxn:2:166024:111075,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4sncc34)cn12,JWTGILNDZCDKKJ-UHFFFAOYSA-N
rxn:2:166024:138272,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ccoc34)cn12,TVYHBKFNQCYVSR-UHFFFAOYSA-N
rxn:2:166024:116137,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4cnsc34)cn12,HCNQXJYWAYOJMO-UHFFFAOYSA-N
rxn:2:166024:106042,Cc1ccsc1-c1nnc2cnc(NC3c4ccccc4-n4ccnc43)cn12,OPVCGXSJYYQBJI-UHFFFAOYSA-N
rxn:2:166024:108680,CCc1ncsc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,HQUHIHPCBXNWEJ-UHFFFAOYSA-N
rxn:2:166024:74903,CCOc1ccsc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,XIZQEPSNNYCRIR-UHFFFAOYSA-N
rxn:2:106941:143484,CCCC1(c2nc(=O)nc(NC(C)c3sc(-c4cccs4)nc3C3CC3)[nH]2)CC1,METSMFIMUOHJMC-UHFFFAOYSA-N
rxn:2:166024:122318,CCCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccccc1OC,GTNXLVQMMSUVSA-UHFFFAOYSA-N
rxn:2:166024:102287,Cc1ccsc1-c1nnc2cnc(NC(C)c3c(C)sc4ccccc34)cn12,HOSSGOWDPDKFKQ-UHFFFAOYSA-N
rxn:2:120132:137786,Cc1cc(C)c(C(C)Nc2nc(-c3nncn3C3CCCC3)n[nH]2)s1,HPBMUKVXZXMMMZ-UHFFFAOYSA-N
rxn:2:148311:68793,Cc1ccsc1-c1nnc2ccc(NC(C)c3cccc4ccn(C)c34)cn12,NWHCBSMABRSSJH-UHFFFAOYSA-N
rxn:2:166024:107963,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3cccn3)cn12,TUKZODKQYMTSQK-UHFFFAOYSA-N
rxn:2:166024:96950,CCCOc1ccc(C)cc1C(CC)Nc1cn2c(-c3sccc3C)nnc2cn1,OEMVYKBIKUQUOS-UHFFFAOYSA-N
rxn:2:166024:155830,Cc1cc2c(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)cccc2cn1,CLHSXTXOZISVDQ-UHFFFAOYSA-N
rxn:4:191790:227757,COc1cc([N+](=O)[O-])c(Cl)cc1-c1cc(Cl)cc(C(F)(F)F)c1,GGTGMGYFPYCNOG-UHFFFAOYSA-N
rxn:4:195172:226327,N#CC1(c2ccc(-c3cc(F)c(Cl)c([N+](=O)[O-])c3)c(Cl)c2)CC1,PHNHSSJNZMBBSQ-UHFFFAOYSA-N
rxn:4:181541:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)cc(C3COC3)c2)c1,IOIJOUOPKOGLCW-UHFFFAOYSA-N
rxn:4:191769:228841,COc1c(-c2cc(F)c(Cl)cc2C)cc(Cl)cc1[N+](=O)[O-],CWZLCTZCYLJYOU-UHFFFAOYSA-N
rxn:4:188596:228943,CCOc1c(-c2c(F)ccc(Cl)c2F)cc(Cl)cc1[N+](=O)[O-],WUHKIUFZIJCREW-UHFFFAOYSA-N
rxn:4:195160:227981,O=[N+]([O-])c1cc(F)cc(-c2ccc(C3CC3)cc2Cl)c1Cl,ZMOWIKMJVNNUFU-UHFFFAOYSA-N
rxn:4:174960:228474,CCCCOc1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1Cl,WXKDWWXBXJWJTJ-UHFFFAOYSA-N
rxn:4:195161:229141,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)cc2Cl)c1,LKYXWDFPQZLOKW-UHFFFAOYSA-N
rxn:4:188598:228951,CCOc1c(-c2ccc(Cl)c(F)c2F)cc(F)cc1[N+](=O)[O-],LYDORIQXDYZDHM-UHFFFAOYSA-N
rxn:4:195155:226259,CCCCOc1ccc(-c2cc(F)c(Cl)cc2[N+](=O)[O-])cc1Cl,YIMNQQKMDWWGOS-UHFFFAOYSA-N
rxn:4:195161:228511,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CC3)cc2)c1,KFAPGSHFVKWVPM-UHFFFAOYSA-N
rxn:4:196112:228951,Cc1cc(-c2ccc(Cl)c(F)c2F)cc([N+](=O)[O-])c1C,VOJULZHVPLVFRN-UHFFFAOYSA-N
rxn:4:206887:226860,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(Cl)ccc2OC(F)(F)F)n1,VKBBAAZQDRNTAD-UHFFFAOYSA-N
rxn:4:188596:228956,CCOc1c(-c2cc(F)c(Cl)cc2F)cc(Cl)cc1[N+](=O)[O-],FTDJXGFMFLFWSC-UHFFFAOYSA-N
rxn:4:206887:228474,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(Cl)ccc2[N+](=O)[O-])n1,DKQLUGLCDXPWDZ-UHFFFAOYSA-N
rxn:4:188596:228942,CCOc1c(-c2c(F)cc(Cl)cc2F)cc(Cl)cc1[N+](=O)[O-],SHOJXULXYHARLW-UHFFFAOYSA-N
rxn:4:179232:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC3CC3)cc2F)c1,TVKWWTIZTGQFTN-UHFFFAOYSA-N
rxn:4:178955:227793,O=[N+]([O-])c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)cc1Cl,VDLQCSBVQNIQDW-UHFFFAOYSA-N
rxn:4:206887:228741,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)ccc2Cl)n1,ADCHVAAACBGJLW-UHFFFAOYSA-N
rxn:4:215391:229029,Cc1cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc1F,OFQQYTXBCSJDBK-UHFFFAOYSA-N
rxn:4:195166:226259,CCCCOc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1Cl,RMKYAAMJGHPKBO-UHFFFAOYSA-N
rxn:4:206887:227760,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(Cl)ccc2C(F)(F)F)n1,ZQZJCLMUBAMTRV-UHFFFAOYSA-N
rxn:4:181264:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc(S(F)(F)(F)(F)F)c2)c(F)cc1Cl,UUHJPQLXWXXPDA-UHFFFAOYSA-N
rxn:4:188596:229138,CCOc1c(-c2ccc(Cl)cc2F)cc(Cl)cc1[N+](=O)[O-],CLMFMDILKIWYLX-UHFFFAOYSA-N
rxn:4:196112:228952,Cc1cc(-c2ccc(F)c(Cl)c2F)cc([N+](=O)[O-])c1C,ZYKXYAPHMDBIKO-UHFFFAOYSA-N
rxn:4:180984:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C(F)(F)F)cc2Cl)c1,LQLQAVKFRVLYLP-UHFFFAOYSA-N
rxn:4:181541:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc(C3COC3)c2)c(F)cc1Cl,IDZXRFDWARUGAD-UHFFFAOYSA-N
rxn:4:180880:227794,C#Cc1cc(Cl)cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c1,HIQXOEGVQVCLSG-UHFFFAOYSA-N
rxn:4:195154:226259,CCCCOc1ccc(-c2cc(Cl)c(F)cc2[N+](=O)[O-])cc1Cl,RSAHPFPHNZKZRP-UHFFFAOYSA-N
rxn:4:180994:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C(F)F)c(Cl)c2F)c1,ZYDZZXGRFISHQM-UHFFFAOYSA-N
rxn:4:195172:228187,COCc1ccc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c(Cl)c1,SZOSFOFFVCMUOE-UHFFFAOYSA-N
rxn:4:206887:227794,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc([N+](=O)[O-])cc(Cl)c2F)n1,LHQDPZSTTURKKZ-UHFFFAOYSA-N
rxn:4:182447:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(Cl)cc2F)c1,WJMNWMPUCIXWLJ-UHFFFAOYSA-N
rxn:4:188596:228944,CCOc1c(-c2cc(F)cc(F)c2F)cc(Cl)cc1[N+](=O)[O-],JRXQJYNHKZFCCJ-UHFFFAOYSA-N
rxn:5:198443:228350:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cnn(-c4ccsc4)c3)c12,XYOMULYASWDXDS-UHFFFAOYSA-N
rxn:5:198443:227729:227034,Cc1nn(-c2cscn2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,PPDFCNLEWZCHGF-UHFFFAOYSA-N
rxn:5:198443:228681:227647,c1cc(-c2ccnc3scc(-c4ccnn4CC4CC4)c23)cc(-c2cscn2)n1,CGWDURCYENQBLH-UHFFFAOYSA-N
rxn:5:198443:227639:227034,Cc1nn(-c2cccs2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,AHVOUNDEJNWKGE-UHFFFAOYSA-N
rxn:5:198444:227443:229013,c1cc(-c2sccc2C2CC2)c2c(-c3cncc(-c4ccsc4)c3)coc2n1,AAWSPSGULUPTSS-UHFFFAOYSA-N
rxn:5:198443:227647:229013,c1cc(-c2csc3nccc(-c4sccc4C4CC4)c23)cc(-c2cscn2)n1,ZTQIYJFMJKKVCS-UHFFFAOYSA-N
rxn:5:198444:227034:223232,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cccc(-c4cc[nH]n4)c3)c12,NFUHMQITDCSEFO-UHFFFAOYSA-N
rxn:5:198444:227651:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2occ(-c3cncc(-c4nccs4)c3)c12,DIMBZXLLIYUTSF-UHFFFAOYSA-N
rxn:5:198443:223232:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cccc(-c4cc[nH]n4)c3)c12,MLFABSXEKYWJQT-UHFFFAOYSA-N
rxn:5:198443:229013:227651,c1csc(-c2cncc(-c3ccnc4scc(-c5sccc5C5CC5)c34)c2)n1,MNGRKHUKODSJOM-UHFFFAOYSA-N
rxn:5:198443:227729:228160,CCOc1cccc(F)c1-c1ccnc2scc(-c3cn(-c4cscn4)nc3C)c12,XOMVYPATOMTYOL-UHFFFAOYSA-N
rxn:5:198443:225655:227034,CC1CCN(c2cncc(-c3csc4nccc(-c5c(C#N)cccc5C5CC5)c34)c2)CC1,IRLZYMQYUHJEKT-UHFFFAOYSA-N
rxn:5:198443:227034:227732,Cc1nn(-c2cncs2)cc1-c1ccnc2scc(-c3c(C#N)cccc3C3CC3)c12,AGHNLPDUMMIXOP-UHFFFAOYSA-N
rxn:5:198443:227648:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4cncs4)c3)c12,YWNRGROKDXQUTB-UHFFFAOYSA-N
rxn:5:198443:227653:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4cscn4)c3)c12,ULNPXQVZWLKBEE-UHFFFAOYSA-N
rxn:5:198443:228364:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cnn(-c4cccs4)c3)c12,GLRHGAHHIKKEHH-UHFFFAOYSA-N
rxn:5:198444:227647:229203,CCc1ccsc1-c1ccnc2occ(-c3ccnc(-c4cscn4)c3)c12,HUBMSZYCKMNBNE-UHFFFAOYSA-N
rxn:5:198245:229239:226680,CSc1ccsc1-c1c(-c2cc(-n3cccc3)ncc2F)ccnc1C,UWGWOSLYVDSXSY-UHFFFAOYSA-N
rxn:5:198443:227647:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4cscn4)c3)c12,CQICMFTXWMKIQU-UHFFFAOYSA-N
rxn:5:198444:227647:229013,c1cc(-c2coc3nccc(-c4sccc4C4CC4)c23)cc(-c2cscn2)n1,DHPFXYJSVIBWRC-UHFFFAOYSA-N
rxn:5:198443:227629:227034,Cc1nn(-c2ccsc2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,GRGUTUVPXSOJLB-UHFFFAOYSA-N
rxn:5:198443:228160:227729,CCOc1cccc(F)c1-c1csc2nccc(-c3cn(-c4cscn4)nc3C)c12,WQUPWXUENGBSJF-UHFFFAOYSA-N
rxn:5:198443:227650:228020,Fc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4cncs4)c3)c12,CHXQAHFPOAEZGE-UHFFFAOYSA-N
rxn:5:198443:227732:227034,Cc1nn(-c2cncs2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,LBESAHGJZFHDCJ-UHFFFAOYSA-N
rxn:5:198444:229239:226372,CSc1ccsc1-c1coc2nccc(-c3ccnc(-c4ccccn4)c3)c12,NBKGMPVEIPAYLV-UHFFFAOYSA-N
rxn:5:198443:227548:227729,CCOc1ccc(F)c(F)c1-c1csc2nccc(-c3cn(-c4cscn4)nc3C)c12,RPSJVMGOBSTZQG-UHFFFAOYSA-N
rxn:1:42388:3726,OCCC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC1,SEUSVSCEIPAVIY-UHFFFAOYSA-N
rxn:1:59597:38380,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(CCl)nn2)cc1,VFJVVYXSSYNNAD-UHFFFAOYSA-N
rxn:1:43614:28417,CC(I)Cc1cn(CC#Cc2cncc(B3OC(C)(C)C(C)(C)O3)c2)nn1,SATRUVQLYDBFAZ-UHFFFAOYSA-N
rxn:1:59588:791,CC1(C)OB(C(F)=C(Cn2cc(-c3ccccc3I)nn2)C(F)(F)F)OC1(C)C,PJBGQWKYASIVKI-UHFFFAOYSA-N
rxn:1:62321:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3cnc(Cl)c(Br)c3)nn2)C2CC2)OC1(C)C,BKOFAFSFKFZDEM-UHFFFAOYSA-N
rxn:1:59588:31489,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(Cl)ccc3I)nn2)C(F)(F)F)OC1(C)C,UAROTKISVYFYPW-UHFFFAOYSA-N
rxn:1:47232:23379,OC(Cn1cc(CCCS)nn1)C(O)c1cc(Cl)cc(Cl)c1Cl,PYLAEAUTRIGJHC-UHFFFAOYSA-N
rxn:1:42388:23727,FC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CSC1,YRRUZRVAAIHIBI-UHFFFAOYSA-N
rxn:1:59597:12105,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(C)nn2)cc1,DMEMKJIFIDTDAK-UHFFFAOYSA-N
rxn:1:59588:38145,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(I)ccc3Cl)nn2)C(F)(F)F)OC1(C)C,HRZJLLQHTSAWSX-UHFFFAOYSA-N
rxn:1:42107:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4c(Cl)cccc4Cl)nn3)nc2)OC1(C)C,FDDVKHZIFFTUEZ-UHFFFAOYSA-N
rxn:1:59597:3886,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(C3CN(C)C3)nn2)cc1,UMIRCWSLMPPUKW-UHFFFAOYSA-N
rxn:1:42388:39109,FC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)COC1,AKNHZKACHRNSSB-UHFFFAOYSA-N
rxn:1:59588:14360,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(I)c(F)c3F)nn2)C(F)(F)F)OC1(C)C,IPQQKGBTKLJRKV-UHFFFAOYSA-N
rxn:1:59597:39085,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(C=O)nn2)cc1,QEQZYAJZLMWDJL-UHFFFAOYSA-N
rxn:1:42315:27742,CC1(C)OB(c2cccnc2-c2cn(CC#Cc3c(Cl)ccnc3Cl)nn2)OC1(C)C,UFUQPIPPHOBRJE-UHFFFAOYSA-N
rxn:1:42315:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4c(Cl)ccnc4Cl)nn3)nc2)OC1(C)C,WVHPPADMGKMOKJ-UHFFFAOYSA-N
rxn:1:59985:6341,O=C(Cl)OC1(c2cn([C@@H]3CC[C@H]3I)nn2)CCSC1,MZIXOLXCROZUHF-KQUALDNSSA-N
rxn:1:42388:1420,OCC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC1,WZILGUKDKNBZBH-UHFFFAOYSA-N
rxn:1:42388:39110,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)COC1,SYTLXJVEDFDHMC-UHFFFAOYSA-N
rxn:1:42388:23816,Clc1cc(C#CCn2cc(C3(n4ccnn4)CCC3)nn2)cc(Cl)c1Cl,XETCEEXVCULPEL-UHFFFAOYSA-N
rxn:1:55948:23791,CC1(C)OB(c2cnn(C3(c4cn(CCI)nn4)CCC3)c2)OC1(C)C,MSWFDYSEXUJTQJ-UHFFFAOYSA-N
rxn:1:59588:31526,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(I)cc(I)c3)nn2)C(F)(F)F)OC1(C)C,CUACFUQFJHVZHY-UHFFFAOYSA-N
rxn:1:59596:8724,COc1csc(-c2cn(C3COCC3=C(F)B3OC(C)(C)C(C)(C)O3)nn2)n1,RPKHKSJHYQKSMQ-UHFFFAOYSA-N
rxn:1:42388:7036,Clc1cc(C#CCn2cc(C34COCC3C4)nn2)cc(Cl)c1Cl,HGSGQCHMUSSDOL-UHFFFAOYSA-N
rxn:1:42388:3276,CC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CS(=O)(=O)C1,YAMVBDLMCZOBTN-UHFFFAOYSA-N
rxn:1:59617:2194,CCc1cc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccsc3)nn2)no1,MMUXVJAACWZOGI-UHFFFAOYSA-N
rxn:1:42388:24132,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CN(CC(F)F)C1,LMYPTKWVRKJJBU-UHFFFAOYSA-N
rxn:1:59597:31214,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(CBr)nn2)cc1,TXOWIVSHWLNPOR-UHFFFAOYSA-N
rxn:1:42388:39365,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC1,YHRNAHZJBKAURA-UHFFFAOYSA-N
rxn:1:42388:39327,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CCC1,FMEJEPTTXFMFKI-UHFFFAOYSA-N
rxn:1:59588:1517,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(I)c3)nn2)C(F)(F)F)OC1(C)C,UURQYRLKVLRVKU-UHFFFAOYSA-N
rxn:2:148311:68240,Cc1ccsc1-c1nnc2ccc(NC(C)c3ccccc3-n3cncn3)cn12,GCTICWFAHMYUIS-UHFFFAOYSA-N
rxn:2:120132:131981,c1cc2c(s1)-c1cscc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,XCARXSBFZPGVRF-UHFFFAOYSA-N
rxn:2:120132:92035,c1csc(C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2nccs2)n1,AYXABYWKIJLJPR-UHFFFAOYSA-N
rxn:2:120132:82738,c1scc2c1-c1cscc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,ZXMNOOGJCKLATR-UHFFFAOYSA-N
rxn:2:148311:98659,CCc1ccccc1C(CC)Nc1ccc2nnc(-c3sccc3C)n2c1,MHURARAXDXVSLS-UHFFFAOYSA-N
rxn:2:166024:87510,Cc1nc2cccc(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)c2s1,PHJXXEDGQZWQMI-UHFFFAOYSA-N
rxn:2:166024:74112,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(C4CC4)nc3C)cn12,JQXNRRIAADAYIW-UHFFFAOYSA-N
rxn:2:120132:95954,Cc1nc(-c2ccco2)sc1C(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,VYKNQKQMZBQIGP-UHFFFAOYSA-N
rxn:2:68099:143484,CCCn1nnc2ccc(NC(C)c3sc(-c4cccs4)nc3C3CC3)nc21,KGJJTLPVPSXRIR-UHFFFAOYSA-N
rxn:2:166024:152380,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ncn(-c5ccccc5)c34)cn12,MSSSXXNRBKSBIN-UHFFFAOYSA-N
rxn:2:166024:102473,Cc1ccsc1-c1nnc2cnc(NC(C)c3ncsc3C)cn12,ZUJXNCXPZMCDTG-UHFFFAOYSA-N
rxn:2:120132:125483,c1cc2c(s1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)c1cscc1-2,CHWKQDPHPZHSIW-UHFFFAOYSA-N
rxn:2:120132:107564,Cc1cc(C(C)Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c(C)s1,YGSOMFAUWDENAT-UHFFFAOYSA-N
rxn:2:166024:77120,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3cccc3)cn12,BGEFLKWYTQTSMV-UHFFFAOYSA-N
rxn:2:132145:129716,COc1c(NC(C)c2ccc([Si](C)(C)C)s2)c(=O)c1=O,JGRVBFQPXQJSCT-UHFFFAOYSA-N
rxn:2:166024:108400,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3ccnc3C)cn12,LTSRLBGJVSMULW-UHFFFAOYSA-N
rxn:2:148311:79583,CCc1ccccc1C(C)Nc1ccc2nnc(-c3sccc3C)n2c1,PXQLPCXLKBHGLH-UHFFFAOYSA-N
rxn:2:166024:119174,Cc1ccc(C)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,ZNTUFHAVCNYNSK-UHFFFAOYSA-N
rxn:2:166024:99689,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ncsc34)cn12,URGYOIJATBKOMX-UHFFFAOYSA-N
rxn:2:120132:118585,c1cc2c(s1)-c1sccc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,KDTPWKSHZJUZIA-UHFFFAOYSA-N
rxn:2:166024:131161,Cc1ccsc1-c1nnc2cnc(NC(C)c3c(C)nn4ccsc34)cn12,WKKORNIKCSQOHG-UHFFFAOYSA-N
rxn:2:120132:104436,Cc1ccsc1C(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,JPMMEEXEVCUZNS-UHFFFAOYSA-N
rxn:2:120132:124131,Cc1ccsc1C(Nc1nc(-c2nncn2C2CCCC2)n[nH]1)c1sccc1C,STXDXRVVJOHFFM-UHFFFAOYSA-N
rxn:2:120505:110720,CCOc1ccc(C)cc1C(CC)Nc1cn2c(CC(C)C)nnc2cn1,PVJUFMJITJOQQZ-UHFFFAOYSA-N
rxn:2:120132:120297,c1cc2c(s1)-c1ccsc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,LQWQGDSDSCHDAO-UHFFFAOYSA-N
rxn:2:120132:70866,CC(Nc1nc(-c2nncn2C2CCCC2)n[nH]1)c1cc2sccc2s1,UILWETSHFSFPTC-UHFFFAOYSA-N
rxn:2:166024:154623,Cc1ccsc1-c1nnc2cnc(NC3c4ccccc4-n4c3nc3ccccc34)cn12,HLUBDYFYWLYURH-UHFFFAOYSA-N
rxn:2:79874:96950,CCCOc1ccc(C)cc1C(CC)Nc1cn2c(CC3CC3)nnc2cn1,MKCWGGNSHJZFEW-UHFFFAOYSA-N
rxn:2:166024:97971,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1c(C)ccc(C)c1OC(C)C,NBOOAWSNULFXRN-UHFFFAOYSA-N
rxn:2:166024:112342,COc1cccc2c1C(Nc1cn3c(-c4sccc4C)nnc3cn1)CCCS2,SJKBSXRUPSAOGW-UHFFFAOYSA-N
rxn:1:59588:3392,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(F)c3Cl)nn2)C(F)(F)F)OC1(C)C,ULZSABFCAREBMB-UHFFFAOYSA-N
rxn:1:42379:7036,Clc1cc(Cl)c(Cl)c(C#CCn2cc(C34COCC3C4)nn2)c1,YZFLCEZORYPDDB-UHFFFAOYSA-N
rxn:1:60111:6349,O=C(Cl)OC1(c2cn(I)nn2)CCCC1,SFSNYAMQSSSPKW-UHFFFAOYSA-N
rxn:1:48868:29052,COc1ccnc(-n2cc(CCC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)n1,YPFMBOQVSKKNDX-UHFFFAOYSA-N
rxn:1:59588:8688,CC1(C)OB(C(F)=C(Cn2cc(-c3nc(C=O)cs3)nn2)C(F)(F)F)OC1(C)C,YPAJJSKDCVDNHQ-UHFFFAOYSA-N
rxn:1:59616:39395,CC1(C)OB(C(F)=C(Cn2cc(-c3cncs3)nn2)c2cccs2)OC1(C)C,UZQYDBIYCXCWHI-UHFFFAOYSA-N
rxn:1:42388:27993,CC(C)(O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,MDLZYFGHEQCRGQ-UHFFFAOYSA-N
rxn:1:42388:38152,CN(C)C1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC1,KRHOBWCGHAXHCF-UHFFFAOYSA-N
rxn:1:59588:31138,CC1(C)OB(C(F)=C(Cn2cc(-c3nnc(Br)s3)nn2)C(F)(F)F)OC1(C)C,LLDJMAQCZDHGME-UHFFFAOYSA-N
rxn:1:59596:23629,CC(c1cn(C2COCC2=C(F)B2OC(C)(C)C(C)(C)O2)nn1)n1cc(I)cn1,IYQQTZFSFCFHLB-UHFFFAOYSA-N
rxn:1:42379:7799,OC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CC(F)(F)C1,QKZOZPSAGVJPQJ-UHFFFAOYSA-N
rxn:1:42388:28151,C[C@@H](O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FPTSJNAVEFCJMF-MRVPVSSYSA-N
rxn:1:42103:1394,OC1(c2cn(CC#Cc3ccc(Cl)cc3Cl)nn2)CSC1,RYTAYGRRVBFUAZ-UHFFFAOYSA-N
rxn:1:59588:38888,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(F)cc3Cl)nn2)C(F)(F)F)OC1(C)C,XXEJEFCBMBLBGV-UHFFFAOYSA-N
rxn:1:42388:8617,CN(C)C1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)COC1,RRACEQKCIGNEQU-UHFFFAOYSA-N
rxn:1:59597:39148,C=CCNCc1cn(-c2ccc(C(C)=C(F)B3OC(C)(C)C(C)(C)O3)cc2)nn1,ZQGKUPTWQZIMGA-UHFFFAOYSA-N
rxn:1:42311:27740,CC1(C)OB(c2ccncc2-c2cn(CC#Cc3cc(Cl)cnc3Cl)nn2)OC1(C)C,VGHDYAHHJNSVAX-UHFFFAOYSA-N
rxn:1:44244:586,OB(O)c1cn(CCC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,AVNDTTNUZRETEG-UHFFFAOYSA-N
rxn:1:42379:39327,OC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CCC1,MCTVUFMGDHNSAN-UHFFFAOYSA-N
rxn:1:43663:23726,O=S1(=O)CC(O)(c2cn(CC#Cc3ccc(Cl)c(Br)c3)nn2)C1,QFHCFJBHIDGHLR-UHFFFAOYSA-N
rxn:1:59617:23328,CC1(C)OB(C(F)=C(Cn2cc(C(=O)Cl)nn2)c2ccsc2)OC1(C)C,KJVBTUUHCNRQEO-UHFFFAOYSA-N
rxn:1:42379:23641,C[C@H]1C[C@@](O)(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C(=O)N1C,MFENDBBNJWAPNZ-DYZYQPBXSA-N
rxn:1:42379:38152,CN(C)C1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CC1,KEFNEOHBFZUPKK-UHFFFAOYSA-N
rxn:1:42379:3276,CC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CS(=O)(=O)C1,FQZBTLQMLDXNSB-UHFFFAOYSA-N
rxn:1:59617:32502,CC1(C)OB(C(F)=C(Cn2cc(-c3cnn(CCO)c3)nn2)c2ccsc2)OC1(C)C,UNURTJGYGXKIHN-UHFFFAOYSA-N
rxn:1:42388:7135,CC(O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FPTSJNAVEFCJMF-UHFFFAOYSA-N
rxn:1:59588:23648,CC1(C)OB(C(F)=C(Cn2cc(-c3ncc(O)cc3Cl)nn2)C(F)(F)F)OC1(C)C,AZLXTRPGKYIHBQ-UHFFFAOYSA-N
rxn:1:42388:38410,NC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC1,HFNBGYKQELEXIG-UHFFFAOYSA-N
rxn:1:59588:23328,CC1(C)OB(C(F)=C(Cn2cc(C(=O)Cl)nn2)C(F)(F)F)OC1(C)C,HDIFMEHTBNLJNI-UHFFFAOYSA-N
rxn:1:57043:29052,CC1(C)OB(C(F)=CCCc2cn(CCCc3csc(Br)n3)nn2)OC1(C)C,ZJVOLFCALMSOOY-UHFFFAOYSA-N
rxn:1:60770:29103,CC1(C)OB(C(F)=C(CCc2cn(CCn3cc(I)cn3)nn2)C(F)(F)F)OC1(C)C,YHQXIDOZUPIYID-UHFFFAOYSA-N
rxn:1:42379:39365,OC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CC1,FQKSZGRDFZHPCJ-UHFFFAOYSA-N
rxn:1:59588:39921,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(I)nn3)nn2)C(F)(F)F)OC1(C)C,WKYSITAUAOXBBX-UHFFFAOYSA-N
rxn:1:51508:29052,Cc1ccnc(-n2cc(CCC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)n1,UKRGKDYVEMDSKO-UHFFFAOYSA-N
rxn:1:42119:39365,OC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3)nn2)CC1,BPLZIRTVDXCEAY-UHFFFAOYSA-N
rxn:2:166024:143713,Cc1ccn(-c2ncccc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)n1,ULTDZMOPAMIMPV-UHFFFAOYSA-N
rxn:2:127492:127100,CCc1nc(C2CC2)sc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,IKDKTWMNFGLWJY-UHFFFAOYSA-N
rxn:2:166024:160679,Cc1ccsc1-c1nnc2cnc(NC3CCc4nnc(C)n4-c4ccccc43)cn12,QIGKLTWJBSPQDO-UHFFFAOYSA-N
rxn:2:166024:88531,Cc1ccn(-c2ccccc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)n1,COHCGMXVLHDSSR-UHFFFAOYSA-N
rxn:2:166024:79969,Cc1ccsc1-c1nnc2cnc(NC3CC(C(C)C)c4ccccc43)cn12,GCLCFLYRZWHEIG-UHFFFAOYSA-N
rxn:2:166024:155020,Cc1cncnc1-c1ccsc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,AACDPHVBBNIDGR-UHFFFAOYSA-N
rxn:2:166024:106287,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4sccc34)cn12,UWECJZPDTFSJNW-UHFFFAOYSA-N
rxn:2:166024:95954,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(-c4ccco4)nc3C)cn12,VSMXDTAJXXWAAE-UHFFFAOYSA-N
rxn:2:166024:139904,CCOc1ccc(C)cc1C(COC)Nc1cn2c(-c3sccc3C)nnc2cn1,JLTQQJUZBPXFSH-UHFFFAOYSA-N
rxn:2:70309:159230,Cc1cc(NC(C)c2sccc2-c2csc3c(=O)[nH]cnc23)c2[nH]ncc2n1,WIFBKINSTIUHRP-UHFFFAOYSA-N
rxn:2:166024:142763,COc1ccc(-c2ccsc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c(OC)c1C,XQQIJXCOUVEBOR-UHFFFAOYSA-N
rxn:2:166024:83516,Cc1ccc2c(c1)C(Nc1cn3c(-c4sccc4C)nnc3cn1)C(F)C2,SCAMNKZROCGSJM-UHFFFAOYSA-N
rxn:2:88982:113658,CCc1nc(C2CC2)c(C(C)Nc2nc(-c3cscn3)n[nH]2)s1,VFGNVHKHWGXVIP-UHFFFAOYSA-N
rxn:2:166024:93326,COc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,BWJDFBVBJTYRFM-UHFFFAOYSA-N
rxn:2:100066:151560,CC(C)Oc1ccccc1-c1ncc(C(C)Nc2nc(-c3cncs3)n[nH]2)s1,MHYQDVQBIUAKOR-UHFFFAOYSA-N
rxn:2:79874:139904,CCOc1ccc(C)cc1C(COC)Nc1cn2c(CC3CC3)nnc2cn1,JPIOQAUWCKVARD-UHFFFAOYSA-N
rxn:2:148311:66252,CCC(Nc1ccc2nnc(-c3sccc3C)n2c1)c1ccccc1-n1cncn1,IJORFEVZFWNPNM-UHFFFAOYSA-N
rxn:2:166024:139273,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1c(C)cccc1C,SUKVKTSZMZHYDM-UHFFFAOYSA-N
rxn:2:88982:79914,COCc1nc(-c2cccs2)sc1C(C)Nc1nc(-c2cscn2)n[nH]1,CSTZDZGRTOFVIP-UHFFFAOYSA-N
rxn:2:166024:136034,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1cccc(C)c1C,ZCXGNOYIFHMINH-UHFFFAOYSA-N
rxn:2:148311:71187,CCC(Nc1ccc2nnc(-c3sccc3C)n2c1)c1ccccc1C1CC1,XGQVDEMFERKOBW-UHFFFAOYSA-N
rxn:2:166024:73901,Cc1ccsc1-c1nnc2cnc(NC(C)c3ncnc4ccsc34)cn12,MJINNEGWVYJZHX-UHFFFAOYSA-N
rxn:2:120132:83243,CC1CC(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2ccsc2S1,FKEYJGHQOBNRNL-UHFFFAOYSA-N
rxn:2:166024:119978,COc1nccc2[nH]nc(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)c12,OSDCOGLLZZTSMY-UHFFFAOYSA-N
rxn:2:148311:129897,Cc1ccsc1-c1nnc2ccc(NC(C)c3ccccc3C(C)C)cn12,OPEGTYIOHXYCHJ-UHFFFAOYSA-N
rxn:2:148311:112110,Cc1ccsc1-c1nnc2ccc(NC(C)c3cccc4cncnc34)cn12,MPAZFMQFWRTADG-UHFFFAOYSA-N
rxn:2:106941:95550,CCCC1(c2nc(=O)nc(NC(C)c3sc(-c4cccs4)nc3C)[nH]2)CC1,DSQHQEYBVLEAOZ-UHFFFAOYSA-N
rxn:2:166024:98972,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc(-c4cccs4)n3)cn12,INHPKCOHKCZRDF-UHFFFAOYSA-N
rxn:2:113098:143484,CC(Nc1cc(C2(C)CCC2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,PVWKWSXBBHFTSN-UHFFFAOYSA-N
rxn:2:166024:124099,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3C#CC3CC3)cn12,OSYDOFORHQZBFA-UHFFFAOYSA-N
rxn:2:166024:82039,Cc1ccsc1-c1nnc2cnc(NC(CCC(C)C)c3sccc3C)cn12,KKXGUVVNZFJWRG-UHFFFAOYSA-N
rxn:2:166024:95550,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(-c4cccs4)nc3C)cn12,JFXJSMZRSIHWBR-UHFFFAOYSA-N
rxn:2:120309:103740,Cc1ccsc1C(Nc1csc(-c2nncn2C2CC2)n1)c1cc[nH]n1,UWEKTOJJZOOPBV-UHFFFAOYSA-N
rxn:2:148311:79782,Cc1ccsc1-c1nnc2ccc(NC3CCCC(C)c4ccccc43)cn12,CIYKPTTZQBDTJF-UHFFFAOYSA-N
rxn:2:120132:68388,c1cc2c(s1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)c1sccc1-2,BIFJNIDMHHKYMW-UHFFFAOYSA-N
rxn:4:188179:226259,CCCCOc1ccc(-c2cc(OC(F)F)cc(F)c2[N+](=O)[O-])cc1Cl,XRHJFWKQIGVWPF-UHFFFAOYSA-N
rxn:4:205381:228813,CSc1cc(-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2Cl)ccc1Cl,PQMZJBVQPMAEJO-UHFFFAOYSA-N
rxn:4:206887:226741,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C(F)(F)F)ccc2C#N)n1,JTDIRMSVPUIPQU-UHFFFAOYSA-N
rxn:4:195166:226982,CCCCOc1ccccc1-c1cc(Cl)cc(F)c1[N+](=O)[O-],HSVMJAVUVUTALM-UHFFFAOYSA-N
rxn:4:181405:227793,O=[N+]([O-])c1cc(-c2ccc(C3CC3)cc2Cl)c(F)cc1Cl,GRDNSLZAPSCCEG-UHFFFAOYSA-N
rxn:4:205381:229138,NS(=O)(=O)c1cc(-c2ccc(Cl)cc2F)c(Cl)c([N+](=O)[O-])c1,SRUVHTUSPFUVST-UHFFFAOYSA-N
rxn:4:195167:228956,O=[N+]([O-])c1cc(Cl)cc(-c2cc(F)c(Cl)cc2F)c1F,FVJWIBKDUUTPDL-UHFFFAOYSA-N
rxn:4:188596:229145,CCOc1c(-c2cccc(Cl)c2F)cc(Cl)cc1[N+](=O)[O-],XFNNTAFXLHJHMZ-UHFFFAOYSA-N
rxn:4:188596:228952,CCOc1c(-c2ccc(F)c(Cl)c2F)cc(Cl)cc1[N+](=O)[O-],OFLWBKSCEUOTPV-UHFFFAOYSA-N
rxn:4:180861:227794,C#Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)co1,MTQARFUQLKQQGV-UHFFFAOYSA-N
rxn:4:191790:228781,COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(F)F)cc1,ZRYMOQFEXBHZTI-UHFFFAOYSA-N
rxn:4:206887:227762,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cccc(Cl)c2C(F)(F)F)n1,INIMMLQQWFDFLT-UHFFFAOYSA-N
rxn:4:188596:228948,CCOc1c(-c2cc(Cl)c(F)cc2F)cc(Cl)cc1[N+](=O)[O-],UJCXLSMUTPNHED-UHFFFAOYSA-N
rxn:4:179032:227794,CCOc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc(F)c1F,QRYYUMYCKSASBJ-UHFFFAOYSA-N
rxn:4:179232:227787,O=[N+]([O-])c1cc(-c2ccc(OC3CC3)cc2F)cc(Cl)c1F,CNLFUMSHVZCWQH-UHFFFAOYSA-N
rxn:4:195161:228559,CCOc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1,KTALVPDPSGYILL-UHFFFAOYSA-N
rxn:4:195172:227981,O=[N+]([O-])c1cc(-c2ccc(C3CC3)cc2Cl)cc(F)c1Cl,DPNLVCBMIFLKOP-UHFFFAOYSA-N
rxn:4:195157:228169,CCOc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1Cl,SAXJFKSIFZLIAP-UHFFFAOYSA-N
rxn:4:188596:228947,CCOc1c(-c2cc(F)c(Cl)c(F)c2)cc(Cl)cc1[N+](=O)[O-],RUNNNZBCVITQRD-UHFFFAOYSA-N
rxn:4:195166:225741,CCCCOc1c(F)cc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1Cl,HZYWHAZFZHYICQ-UHFFFAOYSA-N
rxn:4:195181:226259,CCCCOc1ccc(-c2cc(F)cc(F)c2[N+](=O)[O-])cc1Cl,UOLHZTWVYURBQV-UHFFFAOYSA-N
rxn:4:206887:228208,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C3CC3)cnc2Cl)n1,UBRKMFXZQMEXOS-UHFFFAOYSA-N
rxn:4:204076:229101,Cc1cc(C)n(S(=O)(=O)c2cc(C)c(-c3c(C)ccnc3Cl)cc2C(C)C)n1,HYCXSHOZNVFOGG-UHFFFAOYSA-N
rxn:4:188596:229136,CCOc1c(-c2cc(F)cc(Cl)c2)cc(Cl)cc1[N+](=O)[O-],OTZNQHQUWREYQJ-UHFFFAOYSA-N
rxn:4:188602:229138,CCOc1c(-c2ccc(Cl)cc2F)ccc(F)c1[N+](=O)[O-],BLAMWTCGMAKLBF-UHFFFAOYSA-N
rxn:4:174960:227794,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1Cl,KFDVBTSMEHDVBC-UHFFFAOYSA-N
rxn:4:204076:228398,COc1ccc(Cl)c(-c2cc(C(C)C)c(S(=O)(=O)n3nc(C)cc3C)cc2C)c1F,ZWDZTUZFXMKZEO-UHFFFAOYSA-N
rxn:4:188596:228951,CCOc1c(-c2ccc(Cl)c(F)c2F)cc(Cl)cc1[N+](=O)[O-],GAMIQYHBXPCQAM-UHFFFAOYSA-N
rxn:4:188596:228960,CCOc1c(-c2cc(Cl)cc(F)c2F)cc(Cl)cc1[N+](=O)[O-],TYEYBZYBQQOJBV-UHFFFAOYSA-N
rxn:4:205736:229177,O=C1C=CC(=O)N1Cc1ccncc1-c1c(F)cncc1F,UCUWDEFATDEWNR-UHFFFAOYSA-N
rxn:4:188602:229130,CCOc1c(-c2ccc(Cl)c(F)c2)ccc(F)c1[N+](=O)[O-],ITWJKBKBRQPLOR-UHFFFAOYSA-N
rxn:4:179151:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC3CC3)cc2)c1,LGYPYTUWDHFYGG-UHFFFAOYSA-N
rxn:4:195185:226259,CCCCOc1ccc(-c2cc(F)c(F)cc2[N+](=O)[O-])cc1Cl,ZLGDMGROSSLGDV-UHFFFAOYSA-N
rxn:4:191769:228849,COc1c(-c2cc(C)c(F)c(Cl)c2)cc(Cl)cc1[N+](=O)[O-],OGYJDGBHZCDDLM-UHFFFAOYSA-N
rxn:2:120132:148139,Cc1cc(-c2sccc2C)c2c(c1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)CCO2,RTICHDCXVBPAFE-UHFFFAOYSA-N
rxn:2:74287:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nc(=O)nc(C2(C)CCCC2)[nH]1,JGMPQVPWATULGW-UHFFFAOYSA-N
rxn:2:166024:71419,Cc1ccsc1-c1nnc2cnc(NC(c3ccccc3)c3ncccn3)cn12,HVTYEOGYECXSFE-UHFFFAOYSA-N
rxn:2:158738:116292,Cc1nc(-c2cnccn2)sc1C(C)Nc1nc2nccc(-c3ccsc3)n2n1,DXKZWZRHICNJGT-UHFFFAOYSA-N
rxn:2:120132:88274,Cc1[nH]c(=S)sc1C(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,PPHPEDMPRCNVHJ-UHFFFAOYSA-N
rxn:2:166024:160400,COc1ccc2ncccc2c1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,KOFYOOSVALMLJO-UHFFFAOYSA-N
rxn:2:166024:133801,Cc1ccsc1-c1nnc2cnc(NC(C)c3nccc4ccn(C)c34)cn12,ITCROLWPIVHGFA-UHFFFAOYSA-N
rxn:2:166024:68685,Cc1ncc2ccc(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)n2n1,BAWZWVMIOWXZPQ-UHFFFAOYSA-N
rxn:2:166024:155498,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3nccc4[nH]ncc34)cn12,FTIPAIKBIACMKT-UHFFFAOYSA-N
rxn:2:166024:163886,Cc1ccc(-c2ccccn2)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,BNONCQIUXQKCMN-UHFFFAOYSA-N
rxn:2:132095:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nc2nccc(C3CC3)n2n1,PBOIHORKWBAZBD-UHFFFAOYSA-N
rxn:2:120132:108657,Cc1cscc1C(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,OFNQRBALOBNJBP-UHFFFAOYSA-N
rxn:2:115751:95954,Cc1nc(-c2ccco2)sc1C(C)Nc1cccc(-c2nncn2C(C)C)n1,XYYDSNGODPKHRL-UHFFFAOYSA-N
rxn:2:166024:111354,COc1ccc2[nH]nnc2c1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,OOEXOKYXWQMKBO-UHFFFAOYSA-N
rxn:2:137850:143484,CC(Nc1cc(C2(C)CCCC2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,SRKDQGHGZMGYNM-UHFFFAOYSA-N
rxn:2:120132:75270,c1csc(C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2ccsc2)c1,NXFLMORBAZWWEB-UHFFFAOYSA-N
rxn:2:96991:95954,CSc1c(NC(C)c2sc(-c3ccco3)nc2C)c(=O)c1=O,CUUZDKHNMWWAMJ-UHFFFAOYSA-N
rxn:2:120132:158156,c1ccc2c(c1)CCc1sccc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,OHWNWWWISRPOMY-UHFFFAOYSA-N
rxn:2:166024:91629,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ncnn34)cn12,PHBIUEQWALJYLU-UHFFFAOYSA-N
rxn:2:166024:109907,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccn4ccnc34)cn12,WCLAYQYKXYKTGZ-UHFFFAOYSA-N
rxn:2:166024:121064,Cc1cnc(-c2ccsc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)nc1,GGWDCUVAWBRNOB-UHFFFAOYSA-N
rxn:2:166024:83398,Cc1ccc(-c2cccs2)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,NAMITSAHSOXGSW-UHFFFAOYSA-N
rxn:2:166024:102081,CCCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ncccc1C,SIMWTBUGKKPYPJ-UHFFFAOYSA-N
rxn:2:166024:125024,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3ncccn3)cn12,PMLCPCIJBIEYQV-UHFFFAOYSA-N
rxn:2:127492:71515,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cccs1,GOLSCCBITXNTAB-UHFFFAOYSA-N
rxn:2:137350:164824,Cc1ccsc1-c1nc(C)c(C(C)Nc2nncc(C(C)(C)C)n2)s1,GVSFVEDRNAZLAJ-UHFFFAOYSA-N
rxn:2:166024:129897,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3C(C)C)cn12,XXSFCGPJIBHAFZ-UHFFFAOYSA-N
rxn:2:125961:170532,CCCc1nnc2cnc(NC(C)c3cc(C)ccc3-c3sccc3C)cn12,WMNNPVRJAYXLDE-UHFFFAOYSA-N
rxn:2:87403:94410,CC(Nc1csc(-c2nncn2C(C)C)n1)c1cnc(-c2ccsc2)s1,NROHYLDCCYQEFG-UHFFFAOYSA-N
rxn:2:120132:144858,Cc1cccc2c1C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)c1ccccc1-2,AJJATJJUWXCZAC-UHFFFAOYSA-N
rxn:2:120132:171178,Cc1c(-c2ccsc2C(C)Nc2nc(-c3nncn3C3CCCC3)n[nH]2)ccc2cc[nH]c12,JQDRVMGXZDOKNM-UHFFFAOYSA-N
rxn:2:166024:137786,Cc1cc(C)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)s1,UYPIRUOUNZOXFJ-UHFFFAOYSA-N
rxn:2:166024:106275,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ocnc34)cn12,GGPNJWRAYWFBLM-UHFFFAOYSA-N
rxn:1:42379:8771,OCCCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,LFUBAPAKBINBHQ-UHFFFAOYSA-N
rxn:1:42388:11683,CCC(O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,XJVOLOCLYHFGSD-UHFFFAOYSA-N
rxn:1:40442:17353,Cc1ccc(-n2nc(-c3cn(CC=Cc4cccnc4[N+](=O)[O-])nn3)cc2C2CCC2)c(Cl)c1,ZRMSTIXSYQJFCG-UHFFFAOYSA-N
rxn:1:59588:38973,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(I)cc3)nn2)C(F)(F)F)OC1(C)C,IUXZIVWAXPJAJF-UHFFFAOYSA-N
rxn:1:61592:2788,Oc1c(Br)cc(Br)cc1-c1cn([C@@H](CCl)[C@H](O)CCl)nn1,LQRUWOTWDGGHRD-WDEREUQCSA-N
rxn:1:42379:23392,O[C@H]1C[C@@H](c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C1,UVVAZBGFLWBCRG-KLPPZKSPSA-N
rxn:1:47230:27741,CC1(C)OB(c2cnc(-c3cn(CC(O)C(O)c4cc(Cl)c(Cl)cc4Cl)nn3)nc2)OC1(C)C,BQAVUONFFJTYNG-UHFFFAOYSA-N
rxn:1:62588:6341,O=C(Cl)OC1(c2cn(C3CCCC3I)nn2)CCSC1,XXXQIGJZKOVSAC-UHFFFAOYSA-N
rxn:1:42388:11738,CC(CCO)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,RAUPGIQZVWWPMX-UHFFFAOYSA-N
rxn:1:42388:11792,OC1CC(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)C1,RSTOKKUCBNLUPR-UHFFFAOYSA-N
rxn:1:42379:11792,OC1CC(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C1,UVVAZBGFLWBCRG-UHFFFAOYSA-N
rxn:1:42388:39123,C=CC(O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,AOGHGQULAINMSI-UHFFFAOYSA-N
rxn:1:59588:38398,CC1(C)OB(C(F)=C(Cn2cc(-c3ccc(Cl)cc3Cl)nn2)C(F)(F)F)OC1(C)C,CROWKCZKPZGHFJ-UHFFFAOYSA-N
rxn:1:42388:23899,O[C@H]1C[C@H](c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)C1,RSTOKKUCBNLUPR-XYPYZODXSA-N
rxn:1:42388:12225,OC(CCCl)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,LSAULWHZGMAOFF-UHFFFAOYSA-N
rxn:1:42377:11792,OC1CC(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C1,FNLAYJWXEWHBDB-UHFFFAOYSA-N
rxn:1:45809:31214,Clc1cc(C=CCCn2cc(CBr)nn2)cc(Cl)c1Cl,DCHGTJCVMXPPFF-UHFFFAOYSA-N
rxn:1:59588:2644,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(Br)ccc3Cl)nn2)C(F)(F)F)OC1(C)C,HKVYRUMRCRNAPB-UHFFFAOYSA-N
rxn:1:47230:1394,OC(Cn1cc(C2(O)CSC2)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,CNKDENJFTBVCAG-UHFFFAOYSA-N
rxn:1:59588:38367,CC1(C)OB(C(F)=C(Cn2cc(-c3ccccc3Cl)nn2)C(F)(F)F)OC1(C)C,UJEOERBOFCCGNJ-UHFFFAOYSA-N
rxn:1:59588:38862,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(Cl)ccc3Cl)nn2)C(F)(F)F)OC1(C)C,NFFRQQRSXDPCMZ-UHFFFAOYSA-N
rxn:1:42389:39365,OC1(c2cn(CC#Cc3cc(Cl)c(F)c(Cl)c3)nn2)CC1,NJVLAJVFKFXSCU-UHFFFAOYSA-N
rxn:1:40265:39365,OC1(c2cn(CC=Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC1,SYDCGZHTPCNIFR-UHFFFAOYSA-N
rxn:1:42388:11782,CC(CO)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SRSOIRMIRPEPPW-UHFFFAOYSA-N
rxn:1:59588:1830,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(Cl)c3F)nn2)C(F)(F)F)OC1(C)C,VXEWHTJHWXRQEC-UHFFFAOYSA-N
rxn:1:65328:23791,CC1(C)OB(c2cnn(C3(c4cn(CCBr)nn4)CCC3)c2)OC1(C)C,IDHQREWDIAQYDO-UHFFFAOYSA-N
rxn:1:42377:8771,OCCCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,KOUJMXCDIHRQPO-UHFFFAOYSA-N
rxn:1:59588:513,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(F)c3Br)nn2)C(F)(F)F)OC1(C)C,VVCDONFNBHOAQE-UHFFFAOYSA-N
rxn:1:42379:12225,OC(CCCl)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,DERBWRMFDIPAJX-UHFFFAOYSA-N
rxn:1:42388:1534,C[C@H](O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FPTSJNAVEFCJMF-QMMMGPOBSA-N
rxn:1:42388:23807,Clc1cc(C#CCn2cc(C3(n4cncn4)CCC3)nn2)cc(Cl)c1Cl,AXUMWQDSSFSZGV-UHFFFAOYSA-N
rxn:1:42388:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FFRFVAFLEHWLQT-GHMZBOCLSA-N
rxn:1:59588:2683,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(F)ccc3Cl)nn2)C(F)(F)F)OC1(C)C,JRHNNEMXRLCIKX-UHFFFAOYSA-N
rxn:1:44242:586,OB(O)c1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,UBMVRCISKHQVSU-UHFFFAOYSA-N
rxn:3:60580:38974:93155,C=CC[C@@H](C(=O)NCC(C)(C)C1CCCC(F)(F)C1)n1cc(-c2cscn2)nn1,WWORSSSAPYQJDF-JRZJBTRGSA-N
rxn:3:59969:39443:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4ccns4)nn3)[C@@H]1C2,ATFMXSNRVOZDDP-REIRXBKTSA-N
rxn:3:61930:38974:77875,CSCC[C@H](C(=O)NCCC1CC2CCCC2C1)n1cc(-c2cscn2)nn1,NTLPIHSYLZCGRE-ZEPBGEJQSA-N
rxn:3:59937:9202:95143,CCC(NC(=O)C12CCC(n3cc(-c4cccc(C)n4)nn3)C1C2)c1ccc(C2CCC2)cc1,FHXIUPIDFFBMMP-UHFFFAOYSA-N
rxn:3:59969:38932:131653,N#Cc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)c1,GYOGXYMFPLVAGH-RJTVTVFQSA-N
rxn:3:60582:38974:98759,C=CC[C@H](C(=O)NCC1(CC(C)CC)CC1)n1cc(-c2cscn2)nn1,JFGVIGDBPYJHBC-FBMWCMRBSA-N
rxn:3:60582:39395:122523,C=CC[C@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cncs2)nn1,WRHUZBLPNNCUBX-QGZVFWFLSA-N
rxn:3:59969:30313:108519,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)(C)C)cc5)C5CCC5)C[C@@H]34)nn2)n1,GFFOZPGIJAXPST-VHOQWXFLSA-N
rxn:3:59969:30313:127919,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)(C)C)cc5)C5CCC5)C[C@@H]34)nn2)n1,GFFOZPGIJAXPST-NICBNDDISA-N
rxn:3:61918:38974:85731,CSCC[C@@H](C(=O)NCCC1CCCCC12CC2)n1cc(-c2cscn2)nn1,VITBOJWIHSJFQL-PKHIMPSTSA-N
rxn:3:60582:39395:81698,C=CC[C@H](C(=O)NC1(C)CCC(CCC)CC1)n1cc(-c2cncs2)nn1,VIVVOZMXRUFJCE-RYZJOYRSSA-N
rxn:3:61918:38974:79098,CSCC[C@@H](C(=O)NCCC1CCC2CCCC21)n1cc(-c2cscn2)nn1,JIAPXUTWOWUCMM-MHLNYNPLSA-N
rxn:3:60580:38974:96578,C=CC[C@@H](C(=O)NCC1(C)CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,SVKGZOGOIDFFMV-KRWDZBQOSA-N
rxn:3:61918:38974:77875,CSCC[C@@H](C(=O)NCCC1CC2CCCC2C1)n1cc(-c2cscn2)nn1,NTLPIHSYLZCGRE-MHLNYNPLSA-N
rxn:3:59969:39067:124312,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)cc(C)n1,WOJYUVJMXMABBM-YSLKXMAESA-N
rxn:3:59969:22935:124312,Cc1cnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)cc1C,RKUMJKCBQWEVPK-RJTVTVFQSA-N
rxn:3:59937:826:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4ncccc4F)nn3)C1C2,NJZIOQPLIPVWOM-UHFFFAOYSA-N
rxn:3:60054:24882:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CC(Cn3cc(-c4ccccn4)nn3)(C1)C2,QYCYPKDPXJLRDD-UHFFFAOYSA-N
rxn:3:60582:38974:122523,C=CC[C@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,DPDTZJQJGJBFKB-GOSISDBHSA-N
rxn:3:61930:38974:99666,CSCC[C@H](C(=O)NCC12CCC(C1)C(C)(C)C2)n1cc(-c2cscn2)nn1,AZUSHKZJXIADSE-GBXVCHKXSA-N
rxn:3:59937:39438:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4ccc(F)cn4)nn3)C1C2,DKFAJMLCUFWHEO-UHFFFAOYSA-N
rxn:3:60580:38974:110730,C=CC[C@@H](C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,UYOPYNCCNIZWFQ-KRWDZBQOSA-N
rxn:3:49499:38324:102697,Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4C)C4C5CC6CC(C5)CC4C6)C3)nn2)cc1,ABBPXNRHGMCRRR-WYVWPYOGSA-N
rxn:3:61930:38974:79098,CSCC[C@H](C(=O)NCCC1CCC2CCCC21)n1cc(-c2cscn2)nn1,JIAPXUTWOWUCMM-ZEPBGEJQSA-N
rxn:3:60580:39395:81698,C=CC[C@@H](C(=O)NC1(C)CCC(CCC)CC1)n1cc(-c2cncs2)nn1,VIVVOZMXRUFJCE-CMVHYPBASA-N
rxn:3:60580:38974:81698,C=CC[C@@H](C(=O)NC1(C)CCC(CCC)CC1)n1cc(-c2cscn2)nn1,XNSNSUWLLNLZDE-VDUSKEEQSA-N
rxn:3:60582:39395:110730,C=CC[C@H](C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2cncs2)nn1,DNWYNUSVVJJANR-MRXNPFEDSA-N
rxn:3:60582:38974:110730,C=CC[C@H](C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,UYOPYNCCNIZWFQ-QGZVFWFLSA-N
rxn:3:59446:24882:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@@H](n2cc(-c3ccccn3)nn2)C1,ZREHERYMYDFHCP-VESUHKADSA-N
rxn:3:59969:30313:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccn(CC)n5)nn4)[C@@H]2C3)C(C)C)cc1,SFCARUORDXWWPB-KPZUUBOQSA-N
rxn:3:60582:38974:79630,C=CC[C@H](C(=O)NC(C)(C)C1CCCCCC1)n1cc(-c2cscn2)nn1,WIGLWOSLEUMDHW-GOSISDBHSA-N
rxn:3:61930:38974:85731,CSCC[C@H](C(=O)NCCC1CCCCC12CC2)n1cc(-c2cscn2)nn1,VITBOJWIHSJFQL-KPMSDPLLSA-N
rxn:3:59969:6385:134595,Cc1nccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CCCC5)C[C@@H]34)nn2)n1,AVDFKHCOTJYLOT-LOVKFMPRSA-N
rxn:3:59969:38205:124312,Cc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)nc1,VXMMFVVIZBIXAX-LOVKFMPRSA-N
rxn:3:59937:14753:98669,CCC(C)c1ccc(C(CC)NC(=O)C23CCC(n4cc(-c5cc(F)n(C)n5)nn4)C2C3)cc1,OEPYBANGVQWLOD-UHFFFAOYSA-N
rxn:3:61918:39443:105587,CCC1CCCC(NC(=O)[C@H](CCSC)n2cc(-c3ccns3)nn2)CC1,AJGHMOKAUMDNQB-DQPZFDDXSA-N
rxn:3:59969:1299:131653,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)nn1C,ILNIFQIENKQLQL-LOVKFMPRSA-N
rxn:3:61918:38974:107606,CSCC[C@@H](C(=O)NCC(C)(C)C1CCC(F)(F)C1)n1cc(-c2cscn2)nn1,KWQHOBZKCIRMIJ-VYIIXAMBSA-N
rxn:3:60582:38974:96578,C=CC[C@H](C(=O)NCC1(C)CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,SVKGZOGOIDFFMV-QGZVFWFLSA-N
rxn:3:59969:30333:84068,CCCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)C)cc5)C5CCC5)C[C@@H]34)nn2)n1,PCVLOLQVLLKTCS-PBPLDAPSSA-N
rxn:3:59969:22935:98669,CCC(C)c1ccc(C(CC)NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)c(C)cn5)nn4)[C@@H]2C3)cc1,JZINUFLDOQWZNW-LWMGWCGZSA-N
rxn:3:59969:1299:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)n(C)n5)nn4)[C@@H]2C3)C(C)C)cc1,HOAWOXAMDFARQK-PDMMPCFKSA-N
rxn:3:59969:24164:92258,Cn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)n1,NMMBFGHSBIAHEW-VHOQWXFLSA-N
rxn:3:59937:38655:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4cccc(F)n4)nn3)C1C2,VIINCWJIDCSQPZ-UHFFFAOYSA-N
rxn:3:60580:38974:122523,C=CC[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,DPDTZJQJGJBFKB-SFHVURJKSA-N
rxn:3:59969:22938:98669,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(CC)c5ccc(C(C)CC)cc5)C[C@@H]34)nn2)c1,RFJHEYBOKYTDSA-BBYOZBPTSA-N
rxn:3:59937:465:95143,CCC(NC(=O)C12CCC(n3cc(-c4cc(C)ccn4)nn3)C1C2)c1ccc(C2CCC2)cc1,AKARKFGQBABDNJ-UHFFFAOYSA-N
rxn:3:60580:39395:122523,C=CC[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cncs2)nn1,WRHUZBLPNNCUBX-KRWDZBQOSA-N
rxn:3:61918:38974:66564,CSCC[C@@H](C(=O)NCC1CCC2(CCCC2)C1)n1cc(-c2cscn2)nn1,GMTBCEJJHYLGQK-PKHIMPSTSA-N
rxn:3:59969:6385:91132,Cc1nccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)n1,AMCMVUZBJZUBPE-UKRLINQOSA-N
rxn:3:60580:38974:90258,C=CC[C@@H](C(=O)NC1CC12CCC(CC)CC2)n1cc(-c2cscn2)nn1,CDSLTABOSORAFG-KGJCYYFGSA-N
rxn:3:59969:465:124312,Cc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)c1,IDSXMWSJVUYCJB-LOVKFMPRSA-N
rxn:3:61929:29088:122523,Cc1nc(-c2cn([C@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)cs1,OYGGLVQZRNJJIH-CYBMUJFWSA-N
rxn:3:60582:38974:115186,C=CC[C@H](C(=O)NC[C@H]1CC[C@H](CCC)CC1)n1cc(-c2cscn2)nn1,BMVPPACODSEAII-GPMSIDNRSA-N
rxn:3:60582:38974:80893,C=CC[C@H](C(=O)NC1(C)CCC(C(C)C)CC1)n1cc(-c2cscn2)nn1,QGSGTNJREHVIDD-RVSXGSNBSA-N
rxn:3:62154:29088:122523,Cc1nc(-c2cn([C@@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)cs1,OYGGLVQZRNJJIH-ZDUSSCGKSA-N
rxn:3:60582:38974:139479,C=CC[C@H](C(=O)NCC(C)(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,XGOTZTPXWNGRMS-QGZVFWFLSA-N
rxn:3:59969:5439:91132,Cc1nscc1-c1cn([C@@H]2C[C@@]3(C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C[C@@H]23)nn1,LUFOTAQMBXULNS-BPISAZSRSA-N
rxn:3:61918:38974:141946,CSCC[C@@H](C(=O)NCCC1CCCC12CCC2)n1cc(-c2cscn2)nn1,CCCLKEXJNNTIFC-PKHIMPSTSA-N
rxn:3:59969:465:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)ccn5)nn4)[C@@H]2C3)C(C)C)cc1,NUGBDRSMPXYRKH-WFYVHTOJSA-N
rxn:3:60580:38974:77777,C=CC[C@@H](C(=O)N[C@H](C)C1CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,QWXQIUOLQQHIDV-KDOFPFPSSA-N
rxn:3:59969:9202:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccc(C)n5)nn4)[C@@H]2C3)C(C)C)cc1,PTDBEBNMKFPRFP-WAWRQRDESA-N
rxn:3:59969:1299:111154,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)nn1C,QZKHKWPZXRPUAE-PBPLDAPSSA-N
rxn:3:60582:38974:95862,C=CC[C@H](C(=O)N[C@@H](C)C1CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,QWXQIUOLQQHIDV-KBXCAEBGSA-N
rxn:3:60580:38974:98759,C=CC[C@@H](C(=O)NCC1(CC(C)CC)CC1)n1cc(-c2cscn2)nn1,JFGVIGDBPYJHBC-JRZJBTRGSA-N
rxn:3:59969:22934:85080,CCCc1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)cc(C)n5)nn4)[C@@H]2C3)C(C)C)cc1,GJCVDDDGCLSHTL-LOVKFMPRSA-N
rxn:3:59969:24164:113756,Cn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)n1,NMMBFGHSBIAHEW-NICBNDDISA-N
rxn:5:198443:225640:227034,CC1CCCCN1c1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)ccn1,TWONJXXIHLWHMI-UHFFFAOYSA-N
rxn:5:198443:225641:227034,CC1CCCN(c2cc(-c3csc4nccc(-c5c(C#N)cccc5C5CC5)c34)ccn2)C1,HUMCHSWSXUFELS-UHFFFAOYSA-N
rxn:5:198248:225472:228623,Cc1nccc(-c2cccc(N3CCCCC3C)c2)c1-c1sccc1C1CCC1,IHDNZRBZOSWXTJ-UHFFFAOYSA-N
rxn:5:198417:228384:228118,COc1cccc(-c2ccnc3cc(-c4ccc(-c5nccs5)s4)sc23)c1C#N,DSPCQLBHZKAFOG-UHFFFAOYSA-N
rxn:5:198443:227651:228020,Fc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4nccs4)c3)c12,YMNFUXQDYOAQRY-UHFFFAOYSA-N
rxn:5:198248:226433:229239,CSc1ccsc1-c1c(-c2cc(C)cc(-c3cncs3)c2)ccnc1C,NDSRLRBHAXUOLO-UHFFFAOYSA-N
rxn:5:198443:227369:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3cc(F)ccc3OC3CC3)c12,LWULXZOTRUZDJJ-UHFFFAOYSA-N
rxn:5:198245:229239:225655,CSc1ccsc1-c1c(-c2cncc(N3CCC(C)CC3)c2)ccnc1C,CCASEIDVPVURLY-UHFFFAOYSA-N
rxn:5:198245:229239:225656,CSc1ccsc1-c1c(-c2cncc(N3CCCCC3C)c2)ccnc1C,KKOCZRXUKAQVNK-UHFFFAOYSA-N
rxn:5:198443:227637:227034,Cc1nn(-c2ccoc2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,AIHCZJAWAPUOPS-UHFFFAOYSA-N
rxn:5:198248:225652:228623,Cc1nccc(-c2cncc(N3CCCC(C)C3)c2)c1-c1sccc1C1CCC1,WBBOGMDXINJKCW-UHFFFAOYSA-N
rxn:5:198248:227650:229239,CSc1ccsc1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,LSEFPMOJQSQXAG-UHFFFAOYSA-N
rxn:5:198245:229239:226405,CSc1ccsc1-c1c(-c2cccc(-c3ccncn3)c2)ccnc1C,NAFFKRNLKAEDFZ-UHFFFAOYSA-N
rxn:5:198444:227649:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2occ(-c3ccnc(-c4nccs4)c3)c12,VZHJGVUPYDSQNI-UHFFFAOYSA-N
rxn:5:198443:227034:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3c(C#N)cccc3C3CC3)c12,PNEGMVIYZQBQCR-UHFFFAOYSA-N
rxn:5:198245:228623:225656,Cc1nccc(-c2cncc(N3CCCCC3C)c2)c1-c1sccc1C1CCC1,YPXSHTZPCSZBQQ-UHFFFAOYSA-N
rxn:5:198248:227293:229013,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1sccc1C1CC1,ZTNMQMHKXWAVOK-UHFFFAOYSA-N
rxn:5:198405:227034:227732,Cc1nn(-c2cncs2)cc1-c1nccc2occ(-c3c(C#N)cccc3C3CC3)c12,VWOXYRUWZRIJDF-UHFFFAOYSA-N
rxn:5:198245:229012:225799,Cc1nccc(-c2cncc(OC3CCOCC3)c2)c1-c1sccc1C(C)C,FDBBPJSTMVMZDL-UHFFFAOYSA-N
rxn:5:198443:228386:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cc(-c4nccs4)cs3)c12,IWBFCXKNARQQAJ-UHFFFAOYSA-N
rxn:5:198444:229203:227647,CCc1ccsc1-c1coc2nccc(-c3ccnc(-c4cscn4)c3)c12,NDOJNBBRUFPFHH-UHFFFAOYSA-N
rxn:5:198443:227417:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4ccsc4)c3)c12,XYBGOOIROPLIGY-UHFFFAOYSA-N
rxn:5:198443:227443:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4ccsc4)c3)c12,MFJLWEHYMDZKDP-UHFFFAOYSA-N
rxn:5:198443:229238:226372,CSc1sccc1-c1csc2nccc(-c3ccnc(-c4ccccn4)c3)c12,VJQXKXYHLSLXOO-UHFFFAOYSA-N
rxn:5:198443:227839:228386,Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cc(-c4nccs4)cs3)c12,JAUFVASXQRVKKW-UHFFFAOYSA-N
rxn:5:198443:227396:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4cccs4)c3)c12,CZIVKVQGOMQQHL-UHFFFAOYSA-N
rxn:5:198443:225636:227034,CC1CCN(c2cc(-c3csc4nccc(-c5c(C#N)cccc5C5CC5)c34)ccn2)CC1,IDKLXOSFRCUAMB-UHFFFAOYSA-N
rxn:5:198245:229013:225472,Cc1nccc(-c2cccc(N3CCCCC3C)c2)c1-c1sccc1C1CC1,ABSYJXPJOJLVBD-UHFFFAOYSA-N
rxn:5:198443:223444:227034,CNc1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)ccn1,FQTAXVSEUUQLNU-UHFFFAOYSA-N
rxn:5:198245:228623:227515,Cc1nccc(-c2cc(OC(C)C)cnc2F)c1-c1sccc1C1CCC1,LHBKRAUOEKPTOE-UHFFFAOYSA-N
rxn:5:198443:227034:227647,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3ccnc(-c4cscn4)c3)c12,VSPQXWJVIPATFA-UHFFFAOYSA-N
rxn:5:198245:227034:227650,Cc1nccc(-c2cncc(-c3cncs3)c2)c1-c1c(C#N)cccc1C1CC1,DBIRBVMQSVSYRC-UHFFFAOYSA-N
rxn:5:198443:228584:229013,c1cc(-c2csc3nccc(-c4sccc4C4CC4)c23)cc(C2CC2)n1,HFHMYJIBYDPPNT-UHFFFAOYSA-N
rxn:5:198245:228435:227399,CSc1ccc(F)c(F)c1-c1c(-c2cccc(-c3nccs3)c2)ccnc1C,CBWYAQPRBIAFFL-UHFFFAOYSA-N
rxn:4:204076:228331,CCOc1nccc(-c2cc(C(C)C)c(S(=O)(=O)n3nc(C)cc3C)cc2C)c1Cl,CMKOXHCUSYPQBM-UHFFFAOYSA-N
rxn:4:195169:225197,O=[N+]([O-])c1cc(Cl)cc(F)c1-c1cc(F)c(OC2CCCC2)c(Cl)c1,ONQIBEAPWRHORV-UHFFFAOYSA-N
rxn:4:206887:227793,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc([N+](=O)[O-])c(Cl)cc2F)n1,OVVVTQHUDCHDQX-UHFFFAOYSA-N
rxn:4:195153:226259,CCCCOc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1Cl,BHAJDRPMWFAUMW-UHFFFAOYSA-N
rxn:4:195169:225741,CCCCOc1c(F)cc(-c2c(F)cc(Cl)cc2[N+](=O)[O-])cc1Cl,JECWYLBPSAJTPC-UHFFFAOYSA-N
rxn:4:206887:227780,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2c(F)ccc([N+](=O)[O-])c2F)n1,WQSWQWSOPOUENR-UHFFFAOYSA-N
rxn:4:195166:227809,CCCCc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1,BRFAGYCVMLKHJM-UHFFFAOYSA-N
rxn:4:206887:227734,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(Cl)cc([N+](=O)[O-])c2C)n1,JKNICWZRQBWQCZ-UHFFFAOYSA-N
rxn:4:188159:228956,O=[N+]([O-])c1cc(F)cc(-c2cc(F)c(Cl)cc2F)c1OC(F)F,ZRAVJTJNKFTJBT-UHFFFAOYSA-N
rxn:4:188595:229141,CCOc1c(Cl)cc(-c2ccc(F)cc2Cl)cc1[N+](=O)[O-],ADWPNVFELZABFJ-UHFFFAOYSA-N
rxn:4:178817:227794,CC(=O)Oc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1Cl,JFBGJZIVOQAORJ-UHFFFAOYSA-N
rxn:4:195161:226859,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)cc2Cl)c1,IBAZMEIEVILZCS-UHFFFAOYSA-N
rxn:4:195079:226259,CCCCOc1ccc(-c2cccc(Cl)c2[N+](=O)[O-])cc1Cl,VZHFRTSPTUYHCF-UHFFFAOYSA-N
rxn:4:206887:228902,COc1cnc(Cl)c(-c2cc(C)c(Cl)cc2S(=O)(=O)n2nc(C)cc2C)c1,AVSIRYLNIQRTTP-UHFFFAOYSA-N
rxn:4:191790:228448,COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(F)F)cc1Cl,CTUOVGQQYSLNMY-UHFFFAOYSA-N
rxn:4:192199:228948,CC(=Cc1ccc(-c2cc(Cl)c(F)cc2F)cc1)[N+](=O)[O-],VLKKWWIUGZYZIL-UHFFFAOYSA-N
rxn:4:205381:228776,COc1cc(-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2Cl)ccc1Cl,GELIWZFQNNBHRC-UHFFFAOYSA-N
rxn:4:181265:227793,O=[N+]([O-])c1cc(-c2cc(S(F)(F)(F)(F)F)ccc2F)c(F)cc1Cl,VKFWSIHHEMZRII-UHFFFAOYSA-N
rxn:4:195172:227980,O=[N+]([O-])c1cc(-c2ccc(C3CC3)cc2F)cc(F)c1Cl,HMIVOYIFKITPMQ-UHFFFAOYSA-N
rxn:4:195172:228169,CCOc1ccc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)cc1Cl,FXITZORVURVTSY-UHFFFAOYSA-N
rxn:4:188609:228942,CCOc1cc(F)c(-c2c(F)cc(Cl)cc2F)c([N+](=O)[O-])c1,XOZSPCGSCSIVKN-UHFFFAOYSA-N
rxn:4:181231:228956,CC(=O)c1cc(Cl)cc(-c2cc(F)c(Cl)cc2F)c1F,YNILPCZYQYAJRR-UHFFFAOYSA-N
rxn:4:195161:228951,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(Cl)c(F)c2F)c1,WXSANWWVYBQIKS-UHFFFAOYSA-N
rxn:4:206887:228375,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2c(F)ccc(C#N)c2F)n1,RXONMHRBWASIFH-UHFFFAOYSA-N
rxn:4:181231:228947,CC(=O)c1cc(Cl)cc(-c2cc(F)c(Cl)c(F)c2)c1F,QTEXWBFTVRYLGK-UHFFFAOYSA-N
rxn:4:195161:226049,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)c(OC(F)(F)F)c(F)c2)c1,WYUKIERCLVUSOX-UHFFFAOYSA-N
rxn:4:204076:228323,CCOc1nccc(-c2cc(C(C)C)c(S(=O)(=O)n3nc(C)cc3C)cc2C)c1F,HKHBZXBAKFSKMO-UHFFFAOYSA-N
rxn:4:188529:228957,CCOc1c(-c2cc(F)cc(Cl)c2F)cccc1[N+](=O)[O-],BVVIUCGEKOHBAU-UHFFFAOYSA-N
rxn:4:216226:228398,COc1ccc(Cl)c(-c2cc(C)c(C)cc2S(=O)(=O)n2nnc3ccccc32)c1F,QQKYMDPNAADPGB-UHFFFAOYSA-N
rxn:4:191768:229215,COc1c(Cl)cc(-c2ccc(Cl)cc2)cc1[N+](=O)[O-],BBSIZXYZLUNLEE-UHFFFAOYSA-N
rxn:4:192189:228951,COc1c(C)cc(-c2ccc(Cl)c(F)c2F)cc1[N+](=O)[O-],XSQIKHQYXNZFAQ-UHFFFAOYSA-N
rxn:4:195161:228604,COc1cc(C)cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c1,JUMVXKBQAANQFS-UHFFFAOYSA-N
rxn:4:188595:228942,CCOc1c(Cl)cc(-c2c(F)cc(Cl)cc2F)cc1[N+](=O)[O-],SEBWEHPRALCKLD-UHFFFAOYSA-N
rxn:4:195172:228175,CCOc1cccc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c1Cl,BMJJEMTVFVIGEP-UHFFFAOYSA-N
rxn:2:158735:116292,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2sc(-c3cnccn3)nc2C)c1,FJDXVGYTZULOES-UHFFFAOYSA-N
rxn:2:166024:104705,Cc1ccsc1-c1nnc2cnc(NC3CCCN(C)c4ccccc43)cn12,KNEPNDSPNFZAQB-UHFFFAOYSA-N
rxn:2:131584:71515,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1cccs1,ZYLSAOUJOGPLSQ-UHFFFAOYSA-N
rxn:2:148311:72156,CCOc1ccccc1C(C)Nc1ccc2nnc(-c3sccc3C)n2c1,SCQPICAOONLCCP-UHFFFAOYSA-N
rxn:2:166024:78499,COCc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,NRDBKLKZZCDELN-UHFFFAOYSA-N
rxn:2:120132:71321,CC1Cc2sccc2C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)C1,YXSOQYBQMFYDJB-UHFFFAOYSA-N
rxn:2:166024:134879,Cc1ccsc1-c1nnc2cnc(NC3CC(C)(C)Cc4ssc(=S)c43)cn12,XKJNKYLQLMEUMW-UHFFFAOYSA-N
rxn:2:107955:146019,Cc1cc(-c2ccsc2C(C)Nc2ncc3nnn(C4CCCC4)c3n2)n(C)n1,NYZHTCKERUJLNV-UHFFFAOYSA-N
rxn:2:166024:97366,Cc1ccc(-c2cc[nH]c2)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,AVGDRFAIWRAQNB-UHFFFAOYSA-N
rxn:2:113108:143484,CCC(CC)c1cc(NC(C)c2sc(-c3cccs3)nc2C2CC2)[nH]n1,LQJRQDWWURJUMI-UHFFFAOYSA-N
rxn:2:93055:143484,CC(Nc1cc2ncccn2n1)c1sc(-c2cccs2)nc1C1CC1,YEDUHXZMCRJPHJ-UHFFFAOYSA-N
rxn:2:77559:127852,Cc1nc(C2CC2)c(C(C)Nc2nnc(-c3sccc3C)[nH]2)s1,LOIMDWCPAQJRDR-UHFFFAOYSA-N
rxn:2:131584:130912,Cc1csc(-c2ccsc2C(C)Nc2cn(C3CCCC3)c(=O)[nH]c2=O)n1,ABKJBOHAYLTGCL-UHFFFAOYSA-N
rxn:2:166024:101065,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3ccsc3)cn12,JUAPUBCOJRKKAX-UHFFFAOYSA-N
rxn:2:96991:108792,CSCCC(Nc1c(SC)c(=O)c1=O)c1ccccc1,YVMCCKZJMBUVMO-UHFFFAOYSA-N
rxn:2:166024:110238,Cc1csc(-c2ccsc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,SCBFYRVSOWIZSZ-UHFFFAOYSA-N
rxn:2:148311:75718,COc1cccc(C)c1C(C)Nc1ccc2nnc(-c3sccc3C)n2c1,QWJQBYMFCUUMNI-UHFFFAOYSA-N
rxn:2:127492:173113,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1nc(C(C)(C)C)cs1,HJNJYLFRHMEBSJ-UHFFFAOYSA-N
rxn:2:71652:143484,CCC(C)(C)c1cc(NC(C)c2sc(-c3cccs3)nc2C2CC2)n[nH]1,AIPZKZJAPWVHCU-UHFFFAOYSA-N
rxn:2:79634:151817,Cc1[nH]c(NC(c2cccc3nc(C)n(C(C)C)c23)C2CC2)nc2ncnc1-2,HUMDNRXSJHLYKV-UHFFFAOYSA-N
rxn:2:112904:151347,CCOc1nc(NC(C)c2sc(-c3ccccn3)nc2C(C)C)nc2[nH]cnc12,UILSVCKRLHKIJD-UHFFFAOYSA-N
rxn:2:148311:130912,Cc1csc(-c2ccsc2C(C)Nc2ccc3nnc(-c4sccc4C)n3c2)n1,LNZDAWSMCSCTSY-UHFFFAOYSA-N
rxn:2:166024:79583,CCc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,YYTIYTNLTBTXIA-UHFFFAOYSA-N
rxn:2:141968:143484,CC(Nc1nc(-c2ncccn2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,MNHMADSBIXSTCB-UHFFFAOYSA-N
rxn:2:127492:161934,Cc1cccnc1-c1ccsc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,ARUIEEMDPGMVGD-UHFFFAOYSA-N
rxn:2:166024:155782,Cc1cn2nc(-c3ccsc3C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)ccc2n1,RQCVLWOICHIWTN-UHFFFAOYSA-N
rxn:2:166024:80445,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccc(C)cc1C,WPELNXRYPKKCCN-UHFFFAOYSA-N
rxn:2:125961:172092,CCCc1nnc2cnc(NC(C)c3cc(C)ccc3-c3cccc4[nH]ccc34)cn12,FVAIMNXPCHABHH-UHFFFAOYSA-N
rxn:2:120132:121605,c1ccc2c(c1)SCCCC2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,KTKJGFGRXGSJRF-UHFFFAOYSA-N
rxn:2:166024:147618,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cc4nccnc4cn3)cn12,MECHTORFICTGCQ-UHFFFAOYSA-N
rxn:2:127492:165267,Cc1ccnc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)c1,PYXBKUAJLPSIDN-UHFFFAOYSA-N
rxn:2:79634:164917,Cc1[nH]c(NC(c2cccc3ncn(C4CC4)c23)C(C)C)nc2ncnc1-2,KTEBSMQENRGKQM-UHFFFAOYSA-N
rxn:2:127492:147618,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cc2nccnc2cn1,GYVASVYUKROQHI-UHFFFAOYSA-N
rxn:2:166024:82980,CSc1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,KBYPDSHQOBSDIH-UHFFFAOYSA-N
rxn:2:148311:101799,CCc1nc2cccc(C(C)Nc3ccc4nnc(-c5sccc5C)n4c3)c2o1,CYGBBOBMJUMWAU-UHFFFAOYSA-N
rxn:2:127492:130912,Cc1csc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)n1,IYBRWRXHCUZEOX-UHFFFAOYSA-N
rxn:2:127492:146019,Cc1cc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)n(C)n1,HMTMYLWOVBLHPE-UHFFFAOYSA-N
rxn:2:166024:103810,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccc4ncsc4c3)cn12,OSSYQDPZVGQXAI-UHFFFAOYSA-N
rxn:2:166024:158156,Cc1ccsc1-c1nnc2cnc(NC3c4ccccc4CCc4sccc43)cn12,ZYBJBZBANIRVKY-UHFFFAOYSA-N
rxn:2:120132:122002,Cc1c(C(C)Nc2nc(-c3nncn3C3CCCC3)n[nH]2)sc(=S)n1C,XGLDGSDCQRNPJA-UHFFFAOYSA-N
rxn:2:166024:157905,CCc1cccc(-c2ccccc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)n1,PCMOYHRFBMTHRV-UHFFFAOYSA-N
rxn:2:127492:155983,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cccc2nc[nH]c12,HLWQZRCIVHFVQH-UHFFFAOYSA-N
rxn:2:162499:143484,CC(Nc1ncnc2[nH]c(-c3cscn3)nc12)c1sc(-c2cccs2)nc1C1CC1,OUZQWSHBNQHUPI-UHFFFAOYSA-N
rxn:2:166024:65889,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4cn[nH]c34)cn12,ZBAUDBVLZLTUOG-UHFFFAOYSA-N
rxn:2:166024:158620,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cccn4cnnc34)cn12,UHVGMEYZNSMZQA-UHFFFAOYSA-N
rxn:2:107955:114814,c1csc(C(Nc2ncc3nnn(C4CCCC4)c3n2)c2nccs2)c1,QHYVXDZRKOPHSE-UHFFFAOYSA-N
rxn:2:107955:171178,Cc1c(-c2ccsc2C(C)Nc2ncc3nnn(C4CCCC4)c3n2)ccc2cc[nH]c12,GMGZELRIROJGGS-UHFFFAOYSA-N
rxn:2:166024:144858,Cc1ccsc1-c1nnc2cnc(NC3c4ccccc4-c4cccc(C)c43)cn12,DKLVUYSBHCLJGN-UHFFFAOYSA-N
rxn:2:166024:122791,Cc1cn2cccc(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)c2n1,GYCDPBCJMYJPMI-UHFFFAOYSA-N
rxn:2:127492:171178,Cc1c(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)ccc2cc[nH]c12,NGSHORQACIBNOI-UHFFFAOYSA-N
rxn:2:166024:121961,Cc1ccc2c(c1)C(Nc1cn3c(-c4sccc4C)nnc3cn1)CCS2,ZOSAGZLVZMHOGM-UHFFFAOYSA-N
rxn:2:166024:90829,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3cnsc3)cn12,XBXHWDHIBRRXOF-UHFFFAOYSA-N
rxn:2:166024:98867,Cc1cn2nc(C)c(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)c2s1,WEQXLYUEOOHJCS-UHFFFAOYSA-N
rxn:2:148311:104705,Cc1ccsc1-c1nnc2ccc(NC3CCCN(C)c4ccccc43)cn12,CDGMNWAENNFUAV-UHFFFAOYSA-N
rxn:2:166024:154188,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-n3ccc(C4CC4)n3)cn12,XDYHAJZDVHIZCX-UHFFFAOYSA-N
rxn:2:107955:95062,Cc1nc(C)c(C(Nc2ncc3nnn(C4CCCC4)c3n2)C(C)C)s1,WAHFUWYZLTWCLB-UHFFFAOYSA-N
rxn:2:80688:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1cc(C(C)(C)C)cnn1,WHCQJNMTNIQDON-UHFFFAOYSA-N
rxn:2:166024:101232,Cc1ccsc1-c1nnc2cnc(NC(c3nnc[nH]3)c3cccs3)cn12,SFTGWZTXTSPAOO-UHFFFAOYSA-N
rxn:2:166024:67724,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(-n4cccc4)nc3C)cn12,GIQHRTNWDSRLAT-UHFFFAOYSA-N
rxn:2:166024:119697,COc1ccc(C)cc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,JJKUECQHTFXRDJ-UHFFFAOYSA-N
rxn:2:110209:143484,Cc1c(-c2ccccn2)n[nH]c1NC(C)c1sc(-c2cccs2)nc1C1CC1,OIWHWXLMQIFUOX-UHFFFAOYSA-N
rxn:2:166024:71321,Cc1ccsc1-c1nnc2cnc(NC3CC(C)Cc4sccc43)cn12,ONANEWBRYAVNGJ-UHFFFAOYSA-N
rxn:2:120132:83516,Cc1ccc2c(c1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)C(F)C2,BTJRJHZLJZJSOL-UHFFFAOYSA-N
rxn:2:77658:143484,CC(Nc1nc2ccnc-2c[nH]1)c1sc(-c2cccs2)nc1C1CC1,GFJLGUGUXSCRMD-UHFFFAOYSA-N
rxn:2:77559:164824,Cc1ccsc1-c1nnc(NC(C)c2sc(-c3sccc3C)nc2C)[nH]1,AEIYURDYRUBZRZ-UHFFFAOYSA-N
rxn:2:166024:95639,CCCOc1ccncc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,SWJZWWFYXSNFLH-UHFFFAOYSA-N
rxn:2:127492:157955,Cc1cccc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)n1,CKAODVUQCKPBTF-UHFFFAOYSA-N
rxn:2:120132:171531,c1ccc2c(c1)-c1ccc(-c3nccs3)cc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,XYPVEMDADMBVRF-UHFFFAOYSA-N
rxn:2:120132:97608,c1ccc2c(c1)Cc1ccccc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,YWSVYZSKHAYEMB-UHFFFAOYSA-N
rxn:2:166024:105140,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4c3OCO4)cn12,YRUDNPWAKSFPRD-UHFFFAOYSA-N
rxn:2:127492:140554,Cc1ccc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)nc1,CBHFGKGWLOOGLW-UHFFFAOYSA-N
rxn:2:83824:143484,CC(C)c1n[nH]c(NC(C)c2sc(-c3cccs3)nc2C2CC2)n1,PNXSYEGACDVEDM-UHFFFAOYSA-N
rxn:2:107397:131981,O=c1ccc(NC2c3cscc3-c3sccc32)cn1C1CCCC1,TZJBKKCMVISDRA-UHFFFAOYSA-N
rxn:2:107955:159277,COc1nc(-c2ccsc2C(C)Nc2ncc3nnn(C4CCCC4)c3n2)nc2nc[nH]c12,OPKKAITUGALDLS-UHFFFAOYSA-N
rxn:2:141968:127852,Cc1nc(C2CC2)c(C(C)Nc2nc(-c3ncccn3)n[nH]2)s1,CAKWQKIHPHONDN-UHFFFAOYSA-N
rxn:2:166024:156066,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3c[nH]c4cccnc34)cn12,CTDBCLYTFHBCMW-UHFFFAOYSA-N
rxn:2:125961:142763,CCCc1nnc2cnc(NC(C)c3sccc3-c3ccc(OC)c(C)c3OC)cn12,VGLSBJKPJZVFNR-UHFFFAOYSA-N
rxn:2:166024:147112,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3nc4cccnc4s3)cn12,OHRIJPCVQLPPPD-UHFFFAOYSA-N
rxn:2:166024:96477,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ncoc34)cn12,OJSRGOVCQJZZIE-UHFFFAOYSA-N
rxn:2:118944:160081,CC(Nc1cn2c(CC3CCCC3)nnc2cn1)c1cn(C)c2nccc(C3CC3)c12,HQDYLTCVHUWPEG-UHFFFAOYSA-N
rxn:1:42388:1535,Clc1cc(C#CCn2cc(C3COC3)nn2)cc(Cl)c1Cl,YRDPOTUXRCBFNH-UHFFFAOYSA-N
rxn:1:42388:28479,CN(CCCl)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SXXYLEZKEGEBNI-UHFFFAOYSA-N
rxn:1:56553:15369,CN(C)Cc1ccnn1-c1ccc(-c2cn(CC3CC3c3ccc(C(F)(F)F)cc3N)nn2)cc1,QJOGVCCCMVOCQS-UHFFFAOYSA-N
rxn:1:59588:38891,CC1(C)OB(C(F)=C(Cn2cc(-c3cccc(Cl)c3Cl)nn2)C(F)(F)F)OC1(C)C,HOVIZBRXKOUXFT-UHFFFAOYSA-N
rxn:1:42388:3661,Clc1cc(C#CCn2cc(C3CCO3)nn2)cc(Cl)c1Cl,GJNXTESZUAQXAU-UHFFFAOYSA-N
rxn:1:42377:11738,CC(CCO)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,FWGYUNPXVPFQMT-UHFFFAOYSA-N
rxn:1:42379:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,ZDENMWLHVOHREM-ZYHUDNBSSA-N
rxn:1:42388:24134,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CN(CC(F)(F)F)C1,DHJJOSVUMOEDRA-UHFFFAOYSA-N
rxn:1:42379:8628,Cn1cc(Cl)c(-c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)n1,WCMZOZBGGGYHNU-UHFFFAOYSA-N
rxn:1:42379:11851,Clc1cc(Cl)c(Cl)c(C#CCn2cc(CCC3CO3)nn2)c1,GUNPNZHFNCNZPY-UHFFFAOYSA-N
rxn:1:42388:23392,O[C@H]1C[C@@H](c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)C1,RSTOKKUCBNLUPR-PHIMTYICSA-N
rxn:1:59106:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2cnc(O)c(Cl)c2)nn1,LDTOHTIUOIEFME-UHFFFAOYSA-N
rxn:1:42377:28479,CN(CCCl)Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,QFLCLQTWJBSUAW-UHFFFAOYSA-N
rxn:1:42379:28479,CN(CCCl)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,VHXCSDKYRZNLII-UHFFFAOYSA-N
rxn:1:42388:8628,Cn1cc(Cl)c(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,NZUIDQKHVDHOPT-UHFFFAOYSA-N
rxn:1:42388:39633,OCC1CC1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FFRFVAFLEHWLQT-UHFFFAOYSA-N
rxn:1:42304:27740,CC1(C)OB(c2ccncc2-c2cn(CC#Cc3c(Cl)cncc3Cl)nn2)OC1(C)C,XMHFFVDSENADAW-UHFFFAOYSA-N
rxn:1:43680:27740,CC1(C)OB(c2ccncc2-c2cn(CC#Cc3cc(Br)cnc3Cl)nn2)OC1(C)C,URJZQTHZBXTQCG-UHFFFAOYSA-N
rxn:1:42388:23321,OC[C@@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FFRFVAFLEHWLQT-WDEREUQCSA-N
rxn:1:59588:28849,CC1(C)OB(C(F)=C(Cn2cc(-c3c(Cl)cccc3Cl)nn2)C(F)(F)F)OC1(C)C,BTOGBHUPOVZIBN-UHFFFAOYSA-N
rxn:1:42390:39365,OC1(c2cn(CC#Cc3cc(F)c(Cl)c(Cl)c3)nn2)CC1,PECKCDZLEWRODH-UHFFFAOYSA-N
rxn:1:59120:29055,Cc1ccc(O)c(CCCCn2cc(CC3(C=C(F)B4OC(C)(C)C(C)(C)O4)CCC3)nn2)n1,FAFWYWDFFLIWIV-UHFFFAOYSA-N
rxn:1:42388:8771,OCCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,CTTTYMONAOHRPZ-UHFFFAOYSA-N
rxn:1:42388:39748,OCC=Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,JILFIIFYLLFMGV-UHFFFAOYSA-N
rxn:1:59598:38145,Cc1ccc(C(Cn2cc(-c3cc(I)ccc3Cl)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)cc1,FPPLBRSUNJVASZ-UHFFFAOYSA-N
rxn:1:42388:12150,OC[C@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FFRFVAFLEHWLQT-MNOVXSKESA-N
rxn:1:42379:12150,OC[C@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,ZDENMWLHVOHREM-PWSUYJOCSA-N
rxn:1:59414:29057,CC1(C)OB(C(F)=CCC(c2cn(CCCCc3cc4c(O)ncnn4c3)nn2)C2CC2)OC1(C)C,MQXMDPOLDANNAW-UHFFFAOYSA-N
rxn:1:42388:70,O=C(CBr)OCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,HRQSTUWWKUYHEI-UHFFFAOYSA-N
rxn:1:42389:70,O=C(CBr)OCc1cn(CC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,LITQIIJFKAFCIW-UHFFFAOYSA-N
rxn:1:42388:11851,Clc1cc(C#CCn2cc(CCC3CO3)nn2)cc(Cl)c1Cl,GCYBLUAVYUSUET-UHFFFAOYSA-N
rxn:1:42388:37704,OC[C@@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,FFRFVAFLEHWLQT-QWRGUYRKSA-N
rxn:1:59588:1069,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(F)ccc3Br)nn2)C(F)(F)F)OC1(C)C,GKJSAGDHMNACPE-UHFFFAOYSA-N
rxn:2:131584:138486,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1cscn1,JVXNDVCFWCIICF-UHFFFAOYSA-N
rxn:2:81168:159230,Cc1cc(NC(C)c2sccc2-c2csc3c(=O)[nH]cnc23)c2cn[nH]c2n1,CXBIRAMFQAHWSH-UHFFFAOYSA-N
rxn:2:131584:143844,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1cccc2nonc12,NSPWDYVKGFCPIL-UHFFFAOYSA-N
rxn:2:120132:83745,CC(Nc1nc(-c2nncn2C2CCCC2)n[nH]1)c1ccc(C2CC2)s1,PBOXEMACGZLPFA-UHFFFAOYSA-N
rxn:2:166024:108170,Cc1ccsc1-c1nnc2cnc(NC(c3ccccn3)c3sccc3C)cn12,GICCCHXWGQJGAS-UHFFFAOYSA-N
rxn:2:105134:143484,CCSc1n[nH]c(NC(C)c2sc(-c3cccs3)nc2C2CC2)n1,MLZXSLANHYNJSS-UHFFFAOYSA-N
rxn:2:166024:159277,COc1nc(-c2ccsc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)nc2nc[nH]c12,AXELFAYRWQQZQT-UHFFFAOYSA-N
rxn:2:166024:99658,Cc1ccsc1-c1nnc2cnc(NC3C[C@H](C)Sc4sccc43)cn12,VQPWCLOKRRNFHY-AMGKYWFPSA-N
rxn:2:133656:143484,CC(Nc1cc(C(C)(C)C)[nH]n1)c1sc(-c2cccs2)nc1C1CC1,WDJZLSMMCXKSPW-UHFFFAOYSA-N
rxn:2:131584:152164,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1cccc2c1OCO2,AAJMIRYDXZOVBR-UHFFFAOYSA-N
rxn:2:166024:68369,COc1cn2nccc2nc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,VXNYQZNWNZZZQD-UHFFFAOYSA-N
rxn:2:107955:136801,Cc1cccc(C(Nc2ncc3nnn(C4CCCC4)c3n2)c2cccs2)c1,PBUVIKJKESVVLT-UHFFFAOYSA-N
rxn:2:102558:143484,COc1nc(NC(C)c2sc(-c3cccs3)nc2C2CC2)nc2nccnc12,KWKCXEFZXIUCCV-UHFFFAOYSA-N
rxn:2:120132:134879,CC1(C)Cc2ssc(=S)c2C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)C1,RNKOXTBQCVHPSU-UHFFFAOYSA-N
rxn:2:120132:99658,C[C@H]1CC(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2ccsc2S1,FKEYJGHQOBNRNL-NKUHCKNESA-N
rxn:2:166024:139009,Cc1nc2c(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)cccc2s1,LUHNAYARTMMNID-UHFFFAOYSA-N
rxn:2:166024:97945,Cc1ccsc1-c1nnc2cnc(NC(C)c3n[nH]c4c(C)nccc34)cn12,QDDBWDWPVHYKDL-UHFFFAOYSA-N
rxn:2:131584:160538,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1cccn2ncnc12,IBEKUJCSBXSQCC-UHFFFAOYSA-N
rxn:2:166024:129042,Cc1ccsc1-c1nnc2cnc(NC3c4ccccc4CCCC3C)cn12,HMJSMOXFHCKUNB-UHFFFAOYSA-N
rxn:2:68775:164917,CC(C)C(Nc1nnc(-c2cscn2)s1)c1cccc2ncn(C3CC3)c12,VLCQAVWDZCLUDM-UHFFFAOYSA-N
rxn:2:131584:156066,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1c[nH]c2cccnc12,UFDKCDUNMAZWAX-UHFFFAOYSA-N
rxn:2:127492:108380,COc1ccsc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,UVWKJFJRDQMEIU-UHFFFAOYSA-N
rxn:2:120132:164135,Cc1ccc2c(c1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)c1ccccc1-2,LFQBDZZMQAIUKL-UHFFFAOYSA-N
rxn:2:131584:115258,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1ccco1,FVOGXOXSVCOHNY-UHFFFAOYSA-N
rxn:2:166024:119246,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3N3CCCC3)cn12,IWQJVXWOQKDQHC-UHFFFAOYSA-N
rxn:2:90958:164917,Cc1cc2[nH]c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)nc(=O)c2[nH]1,QFRZJIHUGXXKLE-UHFFFAOYSA-N
rxn:2:110143:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nnc(N2CC3CCCC3C2)[nH]1,VZGLFDOMMDEYCC-UHFFFAOYSA-N
rxn:2:148311:107963,Cc1ccsc1-c1nnc2ccc(NC(C)c3ccccc3-n3cccn3)cn12,KTRPTWOZMDTBMT-UHFFFAOYSA-N
rxn:2:166024:116149,Cc1ccsc1-c1nnc2cnc(NC(c3cccnc3)c3cccs3)cn12,ZQLXPWTVCFELBC-UHFFFAOYSA-N
rxn:2:166024:66252,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccccc1-n1cncn1,GJGVUXLQGTUWLZ-UHFFFAOYSA-N
rxn:2:148311:150321,Cc1ccc2cccc(C(C)Nc3ccc4nnc(-c5sccc5C)n4c3)c2n1,UOXOSKVWFNQOKO-UHFFFAOYSA-N
rxn:2:120132:111214,c1cc2c(s1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)CCS2,JARYAKXDCJZZMD-UHFFFAOYSA-N
rxn:2:168633:150321,Cc1csc(-c2nnc3cnc(NC(C)c4cccc5ccc(C)nc45)cn23)c1,VKQXHSQSPMMXGS-UHFFFAOYSA-N
rxn:2:166024:107564,Cc1cc(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c(C)s1,KEMKNJPTFQUWTD-UHFFFAOYSA-N
rxn:2:120132:112725,S=c1ssc2c1C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)CCC2,NBCUOYQCVZJDKZ-UHFFFAOYSA-N
rxn:2:166024:141707,Cc1ccsc1-c1nnc2cnc(NC3CSCCc4ccccc43)cn12,KYMFCFSQWXYTHL-UHFFFAOYSA-N
rxn:2:76399:164917,COc1nccc2nc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)[nH]c12,VQUZNRPGDLCAOY-UHFFFAOYSA-N
rxn:2:96181:95550,Cc1nc(-c2cccs2)sc1C(C)Nc1nnc(N2CCCCCC2)[nH]1,BXSAGUATWFLXFH-UHFFFAOYSA-N
rxn:2:131584:153092,CC(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)c1sccc1-c1[nH]nc2cccnc12,JRYLYXOQANXWEO-UHFFFAOYSA-N
rxn:3:61918:38974:141351,CSCC[C@@H](C(=O)NCC1CC2(CCC(F)(F)CC2)C1)n1cc(-c2cscn2)nn1,SNOJFNPDARMFHJ-KRWDZBQOSA-N
rxn:3:40856:29088:122523,Cc1nc(-c2cn(C3(C(=O)NC4(CC5CCC5)CCC(F)(F)CC4)CC3)nn2)cs1,GRVVVEBVFVYRCO-UHFFFAOYSA-N
rxn:3:60580:38974:123371,C=CC[C@@H](C(=O)N[C@H](C)C1CCCCCCC1)n1cc(-c2cscn2)nn1,ZFEOPKUNEUTKEE-BEFAXECRSA-N
rxn:3:59937:38842:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4cccnc4)nn3)C1C2,HWFZIDYXLNQABE-UHFFFAOYSA-N
rxn:3:59446:340:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@@H](n2cc(Cc3cccs3)nn2)C1,ICMXWUSKOOZALG-ARPRXYKVSA-N
rxn:3:60582:38974:104226,C=CC[C@H](C(=O)NCC(C)(C)CCC1CC1)n1cc(-c2cscn2)nn1,VHKGAUYVKPMIFG-QGZVFWFLSA-N
rxn:3:60582:39443:122523,C=CC[C@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,CHKGOAJTCAMRBY-QGZVFWFLSA-N
rxn:3:56129:6439:92846,Cn1cc(-c2csc(-c3cn(CC4CC4c4ccc(F)cc4C(=O)NC4(C)C5CCC(C5)C4(C)C)nn3)c2)cn1,RENHGUCIWGRPQP-UHFFFAOYSA-N
rxn:3:60580:38974:120688,C=CC[C@@H](C(=O)N[C@@H](C)C1CCCCCCC1)n1cc(-c2cscn2)nn1,ZFEOPKUNEUTKEE-KXBFYZLASA-N
rxn:3:61929:7805:122523,C[C@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2csc(CF)n2)nn1,ZYAUMUGQDNWOJJ-CYBMUJFWSA-N
rxn:3:60580:38974:124657,C=CC[C@@H](C(=O)NC(C)(C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,MDPLBOUDYQGJDN-JMLCCBQJSA-N
rxn:3:60582:38974:79057,C=CC[C@H](C(=O)NC(C)C(C)C1CCCCC1)n1cc(-c2cscn2)nn1,PNDHGOARMNEVKN-JFIBYHEFSA-N
rxn:3:59937:24882:82547,CC(C)c1cccc(C(NC(=O)C23CCC(n4cc(-c5ccccn5)nn4)C2C3)C2CCCC2)c1,GLJUIAZIHHIHEM-UHFFFAOYSA-N
rxn:3:60580:38974:139479,C=CC[C@@H](C(=O)NCC(C)(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,XGOTZTPXWNGRMS-KRWDZBQOSA-N
rxn:3:59990:38974:110730,CC(C)CC1(NC(=O)C[C@@H](C)n2cc(-c3cscn3)nn2)CCC(F)(F)CC1,DHJMRVOYYWSZET-CQSZACIVSA-N
rxn:3:61918:38974:130240,CSCC[C@@H](C(=O)NC1CCCC(C)(C)CC1)n1cc(-c2cscn2)nn1,NRVYCYVGGMMBBI-JRZJBTRGSA-N
rxn:3:42915:6494:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2cccc(C#CCn3cc(-c4cnn(CC#N)c4)nn3)c2)c(C(C)C)c1,JWXRMBCTOFUGEZ-AREMUKBSSA-N
rxn:3:60582:38974:120688,C=CC[C@H](C(=O)N[C@@H](C)C1CCCCCCC1)n1cc(-c2cscn2)nn1,ZFEOPKUNEUTKEE-HNAYVOBHSA-N
rxn:3:59969:31337:102697,Cc1occc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccnc(C(C)C)c4)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,INTFIZPWTVLVCS-HRDUIUJYSA-N
rxn:3:61918:38974:127901,CSCC[C@@H](C(=O)NC(C)(C)CC(F)(F)C1CCC1)n1cc(-c2cscn2)nn1,WKKJQIVRRHQGQS-INIZCTEOSA-N
rxn:3:59969:1299:108519,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)(C)C)cc5)C5CCC5)C[C@@H]34)nn2)nn1C,GPHBGDXDDWKUFS-VHOQWXFLSA-N
rxn:3:59969:38326:124312,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)ccn1,HBZHRFSWXMJBSF-FJMJOQKYSA-N
rxn:3:60580:39395:110730,C=CC[C@@H](C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2cncs2)nn1,DNWYNUSVVJJANR-INIZCTEOSA-N
rxn:3:59969:39395:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cncs4)nn3)[C@@H]1C2,FSRGWNRJOFXDHB-REIRXBKTSA-N
rxn:3:62550:39443:119221,Cc1cc(C)cc(C2(NC(=O)[C@@H]3CC[C@H]3Cn3cc(-c4ccns4)nn3)CCCCCC2)c1,MWANZNKZNUPNRX-RBBKRZOGSA-N
rxn:3:59937:2641:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4cc(F)ccn4)nn3)C1C2,RBTFZIBDNDZMQS-UHFFFAOYSA-N
rxn:3:59969:6420:66398,CC1(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccc(-c6cncnc6)s5)nn4)[C@@H]2C3)C2C3CC4CC(C3)CC2C4)CC1,IABUQXZNTDHQDS-AIMQSIPBSA-N
rxn:3:60582:3016:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cn(C)nn2)nn1,OGZDUQKFDYCDNC-QGZVFWFLSA-N
rxn:3:60582:38974:86076,C=CC[C@H](C(=O)NCC1(C)CC(C)(C)CC(F)(F)C1)n1cc(-c2cscn2)nn1,CMEPAQBGHJRRLU-VTBWFHPJSA-N
rxn:3:59937:35036:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4ccncc4)nn3)C1C2,PMNWJIKFVTYQRQ-UHFFFAOYSA-N
rxn:3:62154:35065:122523,C[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cccs2)nn1,MZBCZGUDHGDFKF-AWEZNQCLSA-N
rxn:3:59969:22938:95143,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(CC)c5ccc(C6CCC6)cc5)C[C@@H]34)nn2)c1,UXCWBHANDROUPL-LKUCFOAYSA-N
rxn:3:49485:6419:95440,CC(C)c1cc(C(C)C)c(NC(=O)C2CC(n3cc(-c4ccc(-c5ccncc5)s4)nn3)C2)c(C(C)C)c1,LSFRIOAZXQKPJB-UHFFFAOYSA-N
rxn:3:60580:38974:89752,C=CC[C@@H](C(=O)NC1(CCC)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,QAWKVAQQYTXIRM-INIZCTEOSA-N
rxn:3:40856:29088:110730,Cc1nc(-c2cn(C3(C(=O)NC4(CC(C)C)CCC(F)(F)CC4)CC3)nn2)cs1,SRLSYFJULKKLMD-UHFFFAOYSA-N
rxn:3:49156:38974:139479,COCC(C(=O)NCC(C)(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,WJBBGBLQWJOEDD-UHFFFAOYSA-N
rxn:3:59969:9202:124312,Cc1cccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)n1,OZDPXWXILQAYAJ-LOVKFMPRSA-N
rxn:3:61930:38974:95815,CSCC[C@H](C(=O)NCCC1CC2CCC(C1)C2)n1cc(-c2cscn2)nn1,CBZHNBRMQXENDW-ZEPBGEJQSA-N
rxn:1:42388:8701,CC1(C)CNC1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,VWYVIROIRMDNJG-UHFFFAOYSA-N
rxn:1:42379:31078,Clc1cc(Cl)c(Cl)c(C#CCn2cc(C3CC3Cl)nn2)c1,SFJWTFOCQVTMLW-UHFFFAOYSA-N
rxn:1:42377:11772,C[C@]1(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CCCN1,ZYTXNRHUQYFGPC-MRXNPFEDSA-N
rxn:1:50484:32082,Cn1ncc(-c2cn(CC3C(c4c(Cl)nc(N)nc4Cl)C3(F)F)nn2)n1,LMOOHTNRLWHCAM-UHFFFAOYSA-N
rxn:1:59607:38145,COc1cccc(C(Cn2cc(-c3cc(I)ccc3Cl)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)c1,BSFZNLYJGYCLSK-UHFFFAOYSA-N
rxn:1:42377:8701,CC1(C)CNC1c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,ISRSNGNPHXSJBS-UHFFFAOYSA-N
rxn:1:42388:6574,OCC(F)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,ZFJAYBDTTTXOPW-UHFFFAOYSA-N
rxn:1:42379:28450,Clc1cc(Cl)c(Cl)c(C#CCn2cc([C@H]3C[C@H]3Cl)nn2)c1,SFJWTFOCQVTMLW-WDEREUQCSA-N
rxn:1:59124:29055,Cc1cnc(O)c(CCCCn2cc(CC3(C=C(F)B4OC(C)(C)C(C)(C)O4)CCC3)nn2)c1,YXHXIJNBBSKHPL-UHFFFAOYSA-N
rxn:1:42388:31078,Clc1cc(C#CCn2cc(C3CC3Cl)nn2)cc(Cl)c1Cl,APAUHDHTLWWMAA-UHFFFAOYSA-N
rxn:1:42379:38323,OC[C@@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,ZDENMWLHVOHREM-JQWIXIFHSA-N
rxn:1:42377:1867,OCCNCCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,AOKBNKZFMHEHBH-UHFFFAOYSA-N
rxn:1:42388:28450,Clc1cc(C#CCn2cc([C@H]3C[C@H]3Cl)nn2)cc(Cl)c1Cl,APAUHDHTLWWMAA-VHSXEESVSA-N
rxn:1:42379:1407,CCOC1CC(O)(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C1,WLIDWHCZNPWLIL-UHFFFAOYSA-N
rxn:1:42388:10807,CN(CCO)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,ZPGQEKLEFFYWSA-UHFFFAOYSA-N
rxn:1:42388:39730,CCOc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,JRFREYKNQJLWMD-UHFFFAOYSA-N
rxn:1:57901:29062,COc1ncc(F)cc1CCCn1cc(CCC(C)(C)C=C(F)B2OC(C)(C)C(C)(C)O2)nn1,ZMMJRIQLPAAOPQ-UHFFFAOYSA-N
rxn:1:44254:38380,ClCc1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,GDEDFYLLBLKEBJ-UHFFFAOYSA-N
rxn:1:60977:29057,CC1CN(C(=O)Cn2cc(C(CC=C(F)B3OC(C)(C)C(C)(C)O3)C3CC3)nn2)CC1CO,FTHQJITULZAOAV-UHFFFAOYSA-N
rxn:1:42379:3433,OCC=Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,TUZHTNTULYPPNI-UHFFFAOYSA-N
rxn:1:42377:23392,O[C@H]1C[C@@H](c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C1,FNLAYJWXEWHBDB-PHIMTYICSA-N
rxn:1:42388:732,O[C@H](CCl)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,VULFQCJCCRZPGA-NSHDSACASA-N
rxn:1:44254:586,OB(O)c1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,UJQVNOVSFWLGDL-UHFFFAOYSA-N
rxn:1:59587:39254,CC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(O)cc2)nn1,ZZXGSYXJFPFEDW-UHFFFAOYSA-N
rxn:1:59596:38145,CC1(C)OB(C(F)=C2COCC2n2cc(-c3cc(I)ccc3Cl)nn2)OC1(C)C,JCADVMKLCORGDB-UHFFFAOYSA-N
rxn:1:59128:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2ncc(N)nc2Cl)nn1,ZFZKBXJOVWJEPB-UHFFFAOYSA-N
rxn:1:42388:2483,CN(Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)S(=O)(=O)Cl,IRANIIGVXXULHA-UHFFFAOYSA-N
rxn:1:42377:3260,CN(Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)C(=O)Cl,UGSQLJJPIJOPDU-UHFFFAOYSA-N
rxn:1:59985:6348,O=C(Cl)OC1(c2cn([C@@H]3CC[C@H]3I)nn2)CCOC1,MKIWVGHIFBVSAG-KQUALDNSSA-N
rxn:1:42379:39386,ClCCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,LNOMEOACOGYVCM-UHFFFAOYSA-N
rxn:1:42377:23321,OC[C@@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,AMWHBPRODRLTKU-WDEREUQCSA-N
rxn:1:42379:733,O[C@@H](CCl)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,OQIQVGJUXKCRDN-GFCCVEGCSA-N
rxn:1:42388:733,O[C@@H](CCl)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,VULFQCJCCRZPGA-LLVKDONJSA-N
rxn:1:42377:6574,OCC(F)Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,DABOKCGWIYILAJ-UHFFFAOYSA-N
rxn:1:42379:23899,O[C@H]1C[C@H](c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C1,UVVAZBGFLWBCRG-UMSPYCQHSA-N
rxn:2:141145:159277,COc1nc(-c2ccsc2C(C)Nc2c(C3CC3)cnn2C2CCC2)nc2nc[nH]c12,JKXFKYBJIBDYHB-UHFFFAOYSA-N
rxn:2:99682:164917,CC(C)C(Nc1nc2[nH]cnc(=O)c2s1)c1cccc2ncn(C3CC3)c12,CBPZYKLAONXFIA-UHFFFAOYSA-N
rxn:2:109854:164917,CCn1cnc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c2ncnc1-2,RPTKOPRDRNFSNO-UHFFFAOYSA-N
rxn:2:120241:151817,Cc1nc2cccc(C(Nc3[nH]ncc3-c3nnc[nH]3)C3CC3)c2n1C(C)C,BQVDMMBPUDZNHF-UHFFFAOYSA-N
rxn:2:166024:71187,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccccc1C1CC1,LXXZWQPKQFGGBK-UHFFFAOYSA-N
rxn:2:148311:90371,CCCOc1ccccc1C(C)Nc1ccc2nnc(-c3sccc3C)n2c1,JCGTWIRDLRUXNH-UHFFFAOYSA-N
rxn:2:127545:164917,COc1ncccc1-c1nnc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)s1,FNTKWBCOSCNRHY-UHFFFAOYSA-N
rxn:2:131924:164917,Cc1ccc2nc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)[nH]c2c1,XAQZUPJARLMFEC-UHFFFAOYSA-N
rxn:2:166024:139158,COc1ccccc1C(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccsc1,CDIVKHSZLQOYNI-UHFFFAOYSA-N
rxn:2:79162:164917,CCc1nc2cnnc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)c2[nH]1,KHNUORTZRHJQHU-UHFFFAOYSA-N
rxn:2:128629:164917,Cc1cnc2c(n1)c(NC(c1cccc3ncn(C4CC4)c13)C(C)C)nn2C,HGXPYGZCQCJKIS-UHFFFAOYSA-N
rxn:2:85733:164917,CC(C)C(Nc1cc(-c2cn(C)cn2)[nH]n1)c1cccc2ncn(C3CC3)c12,YHFQBIFTCNCGSA-UHFFFAOYSA-N
rxn:2:166024:168593,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cccn4ccnc34)cn12,WBGLADDWAIXXFP-UHFFFAOYSA-N
rxn:2:112146:164917,Cc1cnc2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)nn(C)c2n1,ANMNZKGBNQVZDO-UHFFFAOYSA-N
rxn:2:166024:76708,COc1c(C)cccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,NGWPYMPJQUAIEF-UHFFFAOYSA-N
rxn:2:166024:124799,CCc1oc2ccccc2c1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,DSEMBBVGLRDXPU-UHFFFAOYSA-N
rxn:2:166024:122964,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccn3-c3ccccn3)cn12,JPQGVHUMUYNEGJ-UHFFFAOYSA-N
rxn:2:69329:164917,Cc1nc2ccccc2nc1NC(c1cccc2ncn(C3CC3)c12)C(C)C,QOJBUSROBNRACV-UHFFFAOYSA-N
rxn:2:166024:163078,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cnc4ccccc4n3)cn12,SOHOYQDYPNAGKL-UHFFFAOYSA-N
rxn:2:102558:164917,COc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)nc2nccnc12,CRAAFNAENNCDOQ-UHFFFAOYSA-N
rxn:2:100040:164917,Cc1cccc2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ncnc12,MZWAXMDEEBVEBT-UHFFFAOYSA-N
rxn:2:70526:164917,Cc1c2ncnc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)c2nn1C,JYLLWKKLRAXZRM-UHFFFAOYSA-N
rxn:2:91636:164917,COc1cc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)nc2[nH]ccc12,UQRNVHKXWONUQJ-UHFFFAOYSA-N
rxn:2:129013:143484,CC(Nc1cc(C(C)C(C)C)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,AAZFZRXAURNSJP-UHFFFAOYSA-N
rxn:2:72786:164917,Cc1nc2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ncnc2n1C,PCCFSXHBRRAPDU-UHFFFAOYSA-N
rxn:2:148311:115258,Cc1ccsc1-c1nnc2ccc(NC(C)c3sccc3-c3ccco3)cn12,XUAFAKCRHKXYTP-UHFFFAOYSA-N
rxn:2:166024:90255,Cc1cn2c(C(C)Nc3cn4c(-c5sccc5C)nnc4cn3)cccc2n1,DRLSPIRKVPXPHZ-UHFFFAOYSA-N
rxn:2:79609:164917,CC(C)C(Nc1cc(-c2nccn2C)n[nH]1)c1cccc2ncn(C3CC3)c12,JUXPBKDKIGSRKG-UHFFFAOYSA-N
rxn:2:166024:141568,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3nccn3C)cn12,QNNKILQLFPWELE-UHFFFAOYSA-N
rxn:2:131584:134879,CC1(C)Cc2ssc(=S)c2C(Nc2cn(C3CCCC3)c(=O)[nH]c2=O)C1,ZDKWSGTWCXPECR-UHFFFAOYSA-N
rxn:2:91525:164917,CC(C)C(Nc1[nH]ncc1-c1cnn(C)c1)c1cccc2ncn(C3CC3)c12,CDEKPFYBJBYEBX-UHFFFAOYSA-N
rxn:2:166024:166601,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3ccc4nccn4n3)cn12,WTPJBNKGUSXTNJ-UHFFFAOYSA-N
rxn:2:93839:164917,Cc1nc2[nH]nc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)c2nc1C,ZLKPNQYQIDZVBP-UHFFFAOYSA-N
rxn:2:103689:164917,Cc1cc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)nc2[nH]ccc12,YHFDAVYLWZPPPF-UHFFFAOYSA-N
rxn:2:131584:112725,O=c1[nH]c(=O)n(C2CCCC2)cc1NC1CCCc2ssc(=S)c21,FJEXMQIARCEJAK-UHFFFAOYSA-N
rxn:2:86846:164917,Cc1csc(-c2cc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)n[nH]2)n1,ADMDUDBNOZBXIA-UHFFFAOYSA-N
rxn:2:166024:77666,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3N3CCCCC3)cn12,FIKUHQIRNGQGKA-UHFFFAOYSA-N
rxn:2:166024:72938,Cc1ccc(C(C)C)c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,FQISFKKZKDNGJX-UHFFFAOYSA-N
rxn:1:42377:11782,CC(CO)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,KPDROZMTTWBXAG-UHFFFAOYSA-N
rxn:1:42377:39386,ClCCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,VQBMJKJVCMLEKB-UHFFFAOYSA-N
rxn:1:42388:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn1)C2,DPLDWKKBACPFOR-UHFFFAOYSA-N
rxn:1:42379:732,O[C@H](CCl)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,OQIQVGJUXKCRDN-LBPRGKRZSA-N
rxn:1:55801:25985,NCc1ccc(F)c(C2CC2Cn2cc(C3CC(=O)N(c4nc(=S)c5[nH]cnc5[nH]4)C3)nn2)c1,CCBBINXAELBMPE-UHFFFAOYSA-N
rxn:1:42388:23186,N#C[C@@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,BZPNSCITQWFZIS-QWRGUYRKSA-N
rxn:1:42377:70,O=C(CBr)OCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,KECREIKDJIGNEZ-UHFFFAOYSA-N
rxn:1:42377:28450,Clc1cc(Cl)c(C#CCn2cc([C@H]3C[C@H]3Cl)nn2)cc1Cl,ABZUXXIYYYYUGR-GXSJLCMTSA-N
rxn:1:42388:34537,Cn1cc(Cl)c(C(=O)NCc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,LDVXOCMYQZDPPD-UHFFFAOYSA-N
rxn:1:59597:8771,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(CCCO)nn2)cc1,IDHGYWHDCAJCRX-UHFFFAOYSA-N
rxn:1:42377:2483,CN(Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)S(=O)(=O)Cl,IIJIRYLPRNDNBZ-UHFFFAOYSA-N
rxn:1:42388:39557,CCNC(C)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,LLYWFPKCBHDFHJ-UHFFFAOYSA-N
rxn:1:43660:39730,CCOc1cn(CC#Cc2ccc(Br)c(Cl)c2)nn1,NXCYLCFRNLXCEI-UHFFFAOYSA-N
rxn:1:42379:39426,ClCOCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,YMBWNRVOGIZTDB-UHFFFAOYSA-N
rxn:1:42120:39730,CCOc1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,TZUNQQHJLTXNRL-UHFFFAOYSA-N
rxn:1:42377:23907,OC[C@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,AMWHBPRODRLTKU-MNOVXSKESA-N
rxn:1:42388:28251,CCN(Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)C(=O)Cl,SJNNEBAQIQBGIW-UHFFFAOYSA-N
rxn:1:59597:29092,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(-c3cccc(CO)n3)nn2)cc1,VUWJJWXQDDYTFG-UHFFFAOYSA-N
rxn:1:42388:3260,CN(Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)C(=O)Cl,INWUKCMCPRSMFF-UHFFFAOYSA-N
rxn:1:51388:23791,CC1(C)OB(c2cnn(C3(c4cn(-c5cccc(Cl)n5)nn4)CCC3)c2)OC1(C)C,UGYGLJBPHBIUIK-UHFFFAOYSA-N
rxn:1:42379:1867,OCCNCCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,NLAVCJMCZOCHJL-UHFFFAOYSA-N
rxn:1:42377:39273,C=CC(C)(O)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,NFGLSCYFCLLQRB-UHFFFAOYSA-N
rxn:1:59609:6386,CC1(C)OB(C(F)=C(Cn2cc(-c3nnc(C4CC4)s3)nn2)c2ccc(Cl)cc2)OC1(C)C,OIXJJDQONUDMLN-UHFFFAOYSA-N
rxn:1:42379:23321,OC[C@@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,ZDENMWLHVOHREM-CMPLNLGQSA-N
rxn:1:42388:3407,CN(CCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)S(N)(=O)=O,SQKPCFVQYRFRKP-UHFFFAOYSA-N
rxn:1:42388:11825,O=C(Cl)OCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SSAUEAUHALOUFR-UHFFFAOYSA-N
rxn:1:42388:8807,CC(Cl)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,RIMVAQBBYKHZDW-UHFFFAOYSA-N
rxn:1:59597:32502,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(-c3cnn(CCO)c3)nn2)cc1,STDUSIWYWGJPIL-UHFFFAOYSA-N
rxn:1:42388:8782,OCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,UHYNNRAOHXDVAK-UHFFFAOYSA-N
rxn:1:42377:3433,OCC=Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,JMEBYKKRQLDTFA-UHFFFAOYSA-N
rxn:1:42388:2190,CNCC(C)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,YEWNSCGPGYDNMD-UHFFFAOYSA-N
rxn:1:42379:39730,CCOc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,RXUNFIAYUJOYBU-UHFFFAOYSA-N
rxn:1:42120:39748,OCC=Cc1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,UJORWHRTWWEWKF-UHFFFAOYSA-N
rxn:1:44254:31214,Clc1cc(C#CCCn2cc(CBr)nn2)cc(Cl)c1Cl,JARBOBTYJZKCHA-UHFFFAOYSA-N
rxn:1:42379:70,O=C(CBr)OCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,VMIWYUIMTSWSMW-UHFFFAOYSA-N
rxn:1:42379:8807,CC(Cl)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,LGRRBLWWNXBUST-UHFFFAOYSA-N
rxn:1:42377:3315,Clc1cc(Cl)c(C#CCn2cc(CNCCBr)nn2)cc1Cl,VVSXWADAJWVIMJ-UHFFFAOYSA-N
rxn:1:42119:12150,OC[C@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2)nn1,JVJKRNCGGCSJOC-RISCZKNCSA-N
rxn:1:42388:23236,O=C(NO)OCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,QNCPRJJKJTXYCS-UHFFFAOYSA-N
rxn:1:42377:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,AMWHBPRODRLTKU-GHMZBOCLSA-N
rxn:1:59616:31138,CC1(C)OB(C(F)=C(Cn2cc(-c3nnc(Br)s3)nn2)c2cccs2)OC1(C)C,HTOTZQWZTYVLTL-UHFFFAOYSA-N
rxn:1:42388:23148,FCCN1CC(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)C1,DEWHQTMZLPGEMY-UHFFFAOYSA-N
rxn:1:42661:6828,N#Cc1cn(Cc2cn(CC#Cc3cc(F)cc(F)c3N)nn2)nc1-c1ccccc1,NPMXAOSGFMGTCT-UHFFFAOYSA-N
rxn:1:42377:12225,OC(CCCl)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,AYSBIZDSEXEFNK-UHFFFAOYSA-N
rxn:1:42379:39087,Clc1cc(Cl)c(Cl)c(C#CCn2cc(C3CC3)nn2)c1,QFEHOIPEYTYOFM-UHFFFAOYSA-N
rxn:1:42377:3659,CC1(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CCNC1,DORKENSSPOFERK-UHFFFAOYSA-N
rxn:1:59587:8688,CC1(C)OB(C(F)=C(Cn2cc(-c3nc(C=O)cs3)nn2)c2ccc(O)cc2)OC1(C)C,BLOTZGJQWXPAPQ-UHFFFAOYSA-N
rxn:1:42388:1867,OCCNCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,BMKWONIQXJAUEH-UHFFFAOYSA-N
rxn:1:42388:12277,O=Cc1cc(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)c[nH]1,IWQOLPJYJVGTMV-UHFFFAOYSA-N
rxn:1:59597:39481,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(COCCI)nn2)cc1,LIQQRZUNWSDBOJ-UHFFFAOYSA-N
rxn:1:42377:10807,CN(CCO)Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,LCHYNSLRFAAODU-UHFFFAOYSA-N
rxn:1:46812:27740,CC1(C)OB(c2ccncc2-c2cn(CC(O)C(O)c3ccsc3Cl)nn2)OC1(C)C,BCRFAPQNGKASED-UHFFFAOYSA-N
rxn:1:42379:3315,Clc1cc(Cl)c(Cl)c(C#CCn2cc(CNCCBr)nn2)c1,JKYWGOGUBSKNJI-UHFFFAOYSA-N
rxn:1:42379:3260,CN(Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1)C(=O)Cl,HDBIOYBALYXQKQ-UHFFFAOYSA-N
rxn:1:42388:39833,NC(c1cccc(Br)c1)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,WHPKLMDSBMMQSI-UHFFFAOYSA-N
rxn:1:42388:6547,CC(C)(CBr)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,VBQUGFIULIUOND-UHFFFAOYSA-N
rxn:1:59615:38380,CC1(C)OB(C(F)=C(Cn2cc(CCl)nn2)c2ccc(Br)cc2)OC1(C)C,MVRPPKKTCVXYLP-UHFFFAOYSA-N
rxn:1:60111:3649,CC1(C)OB(c2ccccc2OCc2cn(I)nn2)OC1(C)C,IKQWUKLLOQWFAF-UHFFFAOYSA-N
rxn:1:43663:39730,CCOc1cn(CC#Cc2ccc(Cl)c(Br)c2)nn1,MRSVOXOBHJPIIJ-UHFFFAOYSA-N
rxn:1:59617:22382,CSc1cnn(Cc2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccsc3)nn2)c1I,LXKSJRACCRTPAX-UHFFFAOYSA-N
rxn:1:42377:31078,Clc1cc(Cl)c(C#CCn2cc(C3CC3Cl)nn2)cc1Cl,ABZUXXIYYYYUGR-UHFFFAOYSA-N
rxn:1:42377:944,CC(Br)C(=O)NCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,RVTGKKSUECDUOA-UHFFFAOYSA-N
rxn:1:42377:37704,OC[C@@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,AMWHBPRODRLTKU-QWRGUYRKSA-N
rxn:1:59617:18240,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c2ccsc2)OC1(C)C,JQXIJZREMWRALC-UHFFFAOYSA-N
rxn:1:42119:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2)nn1,JVJKRNCGGCSJOC-BXUZGUMPSA-N
rxn:1:42390:39234,OC[C@@H]1C[C@H]1c1cn(CC#Cc2cc(F)c(Cl)c(Cl)c2)nn1,JKURLUICVZYLRZ-WDEREUQCSA-N
rxn:1:42379:28151,C[C@@H](O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,HTFRXDKVXPCEOS-MRVPVSSYSA-N
rxn:1:42377:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4cc(Cl)c(Cl)cc4Cl)nn3)nc2)OC1(C)C,CFJOXUZTTUOBPY-UHFFFAOYSA-N
rxn:1:42377:23899,O[C@H]1C[C@H](c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C1,FNLAYJWXEWHBDB-XYPYZODXSA-N
rxn:1:59609:7714,CC(C)c1nnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Cl)cc3)nn2)s1,OPWILZFUGWEOSA-UHFFFAOYSA-N
rxn:1:52127:29061,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)Cc1cn(CCC2CC2c2cccc(CO)n2)nn1,SIQCFARAQRGSGH-UHFFFAOYSA-N
rxn:1:59617:7714,CC(C)c1nnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccsc3)nn2)s1,STOQHNCHFZRHEF-UHFFFAOYSA-N
rxn:1:59588:20555,CC1(C)OB(C(F)=C(Cn2cc(-c3cnc(Cl)c(I)c3N)nn2)C(F)(F)F)OC1(C)C,XAYIOZUFAPARQM-UHFFFAOYSA-N
rxn:1:42379:2483,CN(Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1)S(=O)(=O)Cl,ADDSKPNCRXPTOG-UHFFFAOYSA-N
rxn:1:42379:8701,CC1(C)CNC1c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,MBMYYYGRHCGLRE-UHFFFAOYSA-N
rxn:1:42390:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(F)c(Cl)c(Cl)c2)nn1,JKURLUICVZYLRZ-GHMZBOCLSA-N
rxn:1:42119:39730,CCOc1cn(CC#Cc2cc(Cl)cc(Cl)c2)nn1,XJCUINIPEPARKH-UHFFFAOYSA-N
rxn:1:42388:1691,CS(=O)(=O)OCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,YYQYIQLENQCDEX-UHFFFAOYSA-N
rxn:1:59588:877,CC1(C)OB(C(F)=C(Cn2cc(-c3c(F)cccc3Cl)nn2)C(F)(F)F)OC1(C)C,OUKLQWIGUXBTMR-UHFFFAOYSA-N
rxn:1:48277:27741,CC1(C)OB(c2cnc(-c3cn(CC(O)C(O)c4cc(F)c(Cl)cc4Cl)nn3)nc2)OC1(C)C,IWJVAZYIBLCWDZ-UHFFFAOYSA-N
rxn:1:42377:24210,CC(c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)N1CC(F)C1,JSVJPIPGOMQMHQ-UHFFFAOYSA-N
rxn:1:43993:7167,OCc1cn(CCC#Cc2ccc(Cl)c(Cl)c2)nn1,CNQHWLSAEXZMEP-UHFFFAOYSA-N
rxn:1:44254:39386,ClCCc1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,BQKWBQNOFDLAPD-UHFFFAOYSA-N
rxn:1:42377:38258,O=S(=O)(Cl)NCCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,JHHFXUNFFLREAU-UHFFFAOYSA-N
rxn:1:42388:7724,Clc1cc(C#CCn2cc([C@@H]3CCOC3)nn2)cc(Cl)c1Cl,APAIMFDLXOPTKZ-LLVKDONJSA-N
rxn:1:60916:29061,CN(C(=O)Cn1cc(CC(C)(C)C=C(F)B2OC(C)(C)C(C)(C)O2)nn1)C1CCSCC1,XJAZWIUGENWINC-UHFFFAOYSA-N
rxn:1:42379:31884,COCC(=O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,YVARJAARDVPKPJ-UHFFFAOYSA-N
rxn:1:42379:8588,Clc1cc(Cl)c(Cl)c(C#CCn2cc(CCC3(CCBr)N=N3)nn2)c1,GUHKKFFGWSBNDA-UHFFFAOYSA-N
rxn:1:42390:5562,Fc1cc(C#CCn2cc(Cn3nc(Br)nc3Br)nn2)cc(Cl)c1Cl,BLPXMGDBIDVILX-UHFFFAOYSA-N
rxn:1:42388:5562,Clc1cc(C#CCn2cc(Cn3nc(Br)nc3Br)nn2)cc(Cl)c1Cl,ZVXVFRFYRFQIFC-UHFFFAOYSA-N
rxn:1:44254:8782,OCCc1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,APLNLUGHZIULQE-UHFFFAOYSA-N
rxn:1:42379:2504,O=C(CI)NCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,ITAKSIFPUKDISZ-UHFFFAOYSA-N
rxn:1:42377:771,Clc1cc(Cl)c(C#CCn2cc(CCC3(CCI)N=N3)nn2)cc1Cl,KAOFJUPZLISUBH-UHFFFAOYSA-N
rxn:1:44254:39426,ClCOCc1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,ACDVOAWSVANQLX-UHFFFAOYSA-N
rxn:1:42379:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn1)C2,PJIITGUUQSIFHP-UHFFFAOYSA-N
rxn:1:58821:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCCc2cc(O)ccn2)nn1,ZNKBRJUDKDHCPD-UHFFFAOYSA-N
rxn:1:42388:31884,COCC(=O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,JOAQQGGMQHOTJE-UHFFFAOYSA-N
rxn:1:59615:8693,CC1(C)OB(C(F)=C(Cn2cc([Si](C)(C)CCCI)nn2)c2ccc(Br)cc2)OC1(C)C,SFOMSOBRBJUKPB-UHFFFAOYSA-N
rxn:1:59985:27739,CC1(C)OB(c2ccnc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)OC1(C)C,BISPRSVUKMFPQY-IUODEOHRSA-N
rxn:1:42377:39426,ClCOCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,PATYBEYDIYYCMC-UHFFFAOYSA-N
rxn:1:42379:28685,O=C1CCC(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)O1,YRLWIZASVPOUBQ-UHFFFAOYSA-N
rxn:1:42389:5562,Fc1c(Cl)cc(C#CCn2cc(Cn3nc(Br)nc3Br)nn2)cc1Cl,QSONZZWOFFPHPY-UHFFFAOYSA-N
rxn:1:42379:7135,CC(O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,HTFRXDKVXPCEOS-UHFFFAOYSA-N
rxn:1:42388:39473,O=C(c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)N1CC(O)C1,IIDULWOXMAVRCT-UHFFFAOYSA-N
rxn:1:42379:23224,Clc1cc(Cl)c(Cl)c(C#CCn2cc([C@H]3CCOC3)nn2)c1,RYGMVKIHBIUAKG-NSHDSACASA-N
rxn:1:44244:31214,Clc1cc(Cl)c(Cl)c(C#CCCn2cc(CBr)nn2)c1,DJFOKRQJYDXCEV-UHFFFAOYSA-N
rxn:1:42388:981,CC(c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)N(C)C,CTIVFOJDDYTMLS-UHFFFAOYSA-N
rxn:1:42388:39087,Clc1cc(C#CCn2cc(C3CC3)nn2)cc(Cl)c1Cl,GPAISUMRTPHXFU-UHFFFAOYSA-N
rxn:1:42389:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,UJBPJEAXAHOVTM-GHMZBOCLSA-N
rxn:1:42379:11782,CC(CO)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,BJDHYAUBZGKEPD-UHFFFAOYSA-N
rxn:1:44256:586,OB(O)c1cn(CCC#Cc2cc(F)c(Cl)c(Cl)c2)nn1,DBFTZDGUQVAPIM-UHFFFAOYSA-N
rxn:1:42377:8588,Clc1cc(Cl)c(C#CCn2cc(CCC3(CCBr)N=N3)nn2)cc1Cl,JFYDASLWJZMARS-UHFFFAOYSA-N
rxn:1:42388:39548,Clc1cc(C#CCn2cc(C3CCOC3)nn2)cc(Cl)c1Cl,APAIMFDLXOPTKZ-UHFFFAOYSA-N
rxn:1:42103:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4ccc(Cl)cc4Cl)nn3)nc2)OC1(C)C,FHINOIOMXMVVRF-UHFFFAOYSA-N
rxn:1:42388:39386,ClCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,IRLHGNZQJTXROP-UHFFFAOYSA-N
rxn:1:44254:7167,OCc1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,ULRQMMNEYJQKNY-UHFFFAOYSA-N
rxn:1:42379:24210,CC(c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1)N1CC(F)C1,RBNUFOHJWZTYDC-UHFFFAOYSA-N
rxn:1:42120:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,VUJURVMZRYEVSH-VXGBXAGGSA-N
rxn:1:43662:8628,Cn1cc(Cl)c(-c2cn(CC#Cc3cc(Cl)cc(Br)c3)nn2)n1,CKPDYVPGBJMSQX-UHFFFAOYSA-N
rxn:4:179197:228473,O=[N+]([O-])c1ccc(F)c(-c2ccc(OC3CC3)c(Cl)c2)c1,SBSMMZMGHQQEOS-UHFFFAOYSA-N
rxn:4:176563:227787,CCC(=O)Oc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1Cl,AIBLOPAXVASQDI-UHFFFAOYSA-N
rxn:4:181265:227787,O=[N+]([O-])c1cc(-c2cc(S(F)(F)(F)(F)F)ccc2F)cc(Cl)c1F,RAAWGUUJYDDKCY-UHFFFAOYSA-N
rxn:4:188596:228957,CCOc1c(-c2cc(F)cc(Cl)c2F)cc(Cl)cc1[N+](=O)[O-],FMFSHONPLKMNTI-UHFFFAOYSA-N
rxn:4:188598:228952,CCOc1c(-c2ccc(F)c(Cl)c2F)cc(F)cc1[N+](=O)[O-],CXYIQVBDANGWGP-UHFFFAOYSA-N
rxn:4:191622:229130,O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)c(-c2ccc(Cl)c(F)c2)c1,DTVCWORYFFQNPS-UHFFFAOYSA-N
rxn:4:179197:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(OC3CC3)c(Cl)c2)c1,BZRPQBWOWDCNCQ-UHFFFAOYSA-N
rxn:4:188179:226982,CCCCOc1ccccc1-c1cc(OC(F)F)cc(F)c1[N+](=O)[O-],GKVAKUOMZXZLOK-UHFFFAOYSA-N
rxn:4:188185:228957,O=[N+]([O-])c1ccc(-c2cc(F)cc(Cl)c2F)c(F)c1OC(F)F,XGZBBJXYKXILDZ-UHFFFAOYSA-N
rxn:4:216226:228943,Cc1cc(-c2c(F)ccc(Cl)c2F)c(S(=O)(=O)n2nnc3ccccc32)cc1C,PALDITKWPJMIFR-UHFFFAOYSA-N
rxn:4:195161:228503,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc3c(c2)CCC3)c1,KWCODGFGLYGHOK-UHFFFAOYSA-N
rxn:4:180984:227793,O=[N+]([O-])c1cc(-c2ccc(C(F)(F)F)cc2Cl)c(F)cc1Cl,YQRIDVMPWQMGKL-UHFFFAOYSA-N
rxn:4:188596:227991,CCOc1c(-c2ccc(Cl)cc2C2CC2)cc(Cl)cc1[N+](=O)[O-],SYCZZTZGGLZTAK-UHFFFAOYSA-N
rxn:4:188529:229138,CCOc1c(-c2ccc(Cl)cc2F)cccc1[N+](=O)[O-],NNZWAABCYAMTLP-UHFFFAOYSA-N
rxn:4:217344:229013,O=[N+]([O-])c1cncc2[nH]cc(-c3sccc3C3CC3)c12,COWPSIXXEVQATI-UHFFFAOYSA-N
rxn:4:188179:226257,CCCCOc1ccc(F)cc1-c1cc(OC(F)F)cc(F)c1[N+](=O)[O-],PWYYUKNACBWTDD-UHFFFAOYSA-N
rxn:4:195161:228958,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)c(F)c2Cl)c1,HHRXAIBLTOJYRC-UHFFFAOYSA-N
rxn:4:191769:228392,COc1c(-c2ccc(C(F)(F)F)cc2)cc(Cl)cc1[N+](=O)[O-],AKFMBRNDFXPAAK-UHFFFAOYSA-N
rxn:4:195161:227753,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cccc(C(F)(F)F)c2Cl)c1,SZZMFNYOWWQXNN-UHFFFAOYSA-N
rxn:4:195616:228837,Cc1ccc(-c2cc(F)c(C)c([N+](=O)[O-])c2)c(F)c1Cl,HANBQAULVLWWPX-UHFFFAOYSA-N
rxn:4:195161:227980,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CC3)cc2F)c1,XRZNHPMAFSFLOK-UHFFFAOYSA-N
rxn:4:188595:229144,CCOc1c(Cl)cc(-c2cc(F)ccc2Cl)cc1[N+](=O)[O-],RWOQJYGBJNPRSQ-UHFFFAOYSA-N
rxn:4:188602:228956,CCOc1c(-c2cc(F)c(Cl)cc2F)ccc(F)c1[N+](=O)[O-],SHFSNHHJDBKTOX-UHFFFAOYSA-N
rxn:4:191790:227742,COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(F)(F)F)cc1Cl,OGAYVHXBHGJOLV-UHFFFAOYSA-N
rxn:4:188598:228957,CCOc1c(-c2cc(F)cc(Cl)c2F)cc(F)cc1[N+](=O)[O-],WZAKVNSNOZCCJZ-UHFFFAOYSA-N
rxn:4:195153:228604,COc1cc(C)cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c1,HMOGLGYNKACCOZ-UHFFFAOYSA-N
rxn:4:192199:228960,CC(=Cc1ccc(-c2cc(Cl)cc(F)c2F)cc1)[N+](=O)[O-],DEPLSBNSWONPMY-UHFFFAOYSA-N
rxn:4:188595:228944,CCOc1c(Cl)cc(-c2cc(F)cc(F)c2F)cc1[N+](=O)[O-],OFFGIQBMIRXVQX-UHFFFAOYSA-N
rxn:4:179197:227787,O=[N+]([O-])c1cc(-c2ccc(OC3CC3)c(Cl)c2)cc(Cl)c1F,HIKPHPDTIZMBJT-UHFFFAOYSA-N
rxn:4:177273:227793,CC(C)COc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1Cl,KQXZKDONZFUBSX-UHFFFAOYSA-N
rxn:4:195166:226869,O=[N+]([O-])c1c(F)cc(Cl)cc1-c1cc(F)cc(OC(F)(F)F)c1,DIXNICKEKARPEL-UHFFFAOYSA-N
rxn:4:191629:227723,O=[N+]([O-])c1cc(-c2ccc(OC(F)F)c(Cl)c2)c(Cl)c(C(F)(F)F)c1,JOYUQZWEJWQOEG-UHFFFAOYSA-N
rxn:4:181277:227793,CCc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1,HLHIGENXLSCQMP-UHFFFAOYSA-N
rxn:4:195157:229141,O=[N+]([O-])c1cc(-c2ccc(F)cc2Cl)cc(Cl)c1F,NRGRHONGQOKGMK-UHFFFAOYSA-N
rxn:4:192199:226892,CC(=Cc1ccc(-c2cc(F)cc(C(F)(F)F)c2Cl)cc1)[N+](=O)[O-],ABZFIEMTVXDJQZ-UHFFFAOYSA-N
rxn:5:198245:229012:222994,Cc1nccc(-c2cccc(N3CCC(O)CC3)c2)c1-c1sccc1C(C)C,BRTFEFQKPRORMU-UHFFFAOYSA-N
rxn:5:198248:225464:228623,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1sccc1C1CCC1,QUELYYFZKUWGAW-UHFFFAOYSA-N
rxn:5:198405:229203:227429,CCc1ccsc1-c1coc2ccnc(-c3cncc(-c4cccs4)c3)c12,LXGYLWNCFJJDJQ-UHFFFAOYSA-N
rxn:5:198245:227034:226413,Cc1nccc(-c2cccc(N3CCOCC3)c2)c1-c1c(C#N)cccc1C1CC1,CCVRNQXENVWIAA-UHFFFAOYSA-N
rxn:5:198248:226395:228623,Cc1nccc(-c2cncc(N3CCCCC3)c2)c1-c1sccc1C1CCC1,VDCYAWDEPCJJQN-UHFFFAOYSA-N
rxn:5:198248:223132:228623,Cc1nccc(-c2cccc(N3CCNCC3)c2)c1-c1sccc1C1CCC1,YUXMPMOALSMEDZ-UHFFFAOYSA-N
rxn:5:198443:228623:228711,Cc1cnc(C#N)c(-c2ccnc3scc(-c4sccc4C4CCC4)c23)c1,WSQHHMAEEUCESG-UHFFFAOYSA-N
rxn:5:198248:227293:228007,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1cc(F)ccc1C1CC1,MFICBIPCGIGTMG-UHFFFAOYSA-N
rxn:5:198248:222994:228623,Cc1nccc(-c2cccc(N3CCC(O)CC3)c2)c1-c1sccc1C1CCC1,VQJJGEHYFRPZJV-UHFFFAOYSA-N
rxn:5:198248:223132:227034,Cc1nccc(-c2cccc(N3CCNCC3)c2)c1-c1c(C#N)cccc1C1CC1,OPUOVLSORNJMEE-UHFFFAOYSA-N
rxn:5:198245:227839:227515,Cc1cccc(C2CC2)c1-c1c(-c2cc(OC(C)C)cnc2F)ccnc1C,AIPBQMAOAWTUMS-UHFFFAOYSA-N
rxn:5:198405:228020:227732,Cc1nn(-c2cncs2)cc1-c1nccc2occ(-c3c(F)cccc3C3CC3)c12,DZLQQICBXVSQGL-UHFFFAOYSA-N
rxn:5:198248:226436:229239,CSc1ccsc1-c1c(-c2cc(C)cc(-c3cscn3)c2)ccnc1C,NRAPNPAGBSWRNS-UHFFFAOYSA-N
rxn:5:198248:227429:229239,CSc1ccsc1-c1c(-c2cncc(-c3cccs3)c2)ccnc1C,OLPLCZOFPGKXIU-UHFFFAOYSA-N
rxn:5:195451:225472:228623,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1sccc1C1CCC1,LYUCPOXUEMPKES-UHFFFAOYSA-N
rxn:5:198443:229013:228588,CC#Cc1cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)ccn1,GPNYCUFAUMJMHK-UHFFFAOYSA-N
rxn:5:198248:226644:227034,Cc1nccc(-c2cncc(N3CCOCC3)c2)c1-c1c(C#N)cccc1C1CC1,MMZVPKINCYOHFO-UHFFFAOYSA-N
rxn:5:198443:228623:228722,Cc1c(C#N)cncc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,JOPNZVKLEVDRDV-UHFFFAOYSA-N
rxn:5:198245:228261:225472,CSc1ccc(F)c(C)c1-c1c(-c2cccc(N3CCCCC3C)c2)ccnc1C,BAFWFUJLQBHMGD-UHFFFAOYSA-N
rxn:5:198405:229203:227648,CCc1ccsc1-c1coc2ccnc(-c3ccnc(-c4cncs4)c3)c12,YXAASMRGGFAQMO-UHFFFAOYSA-N
rxn:5:198248:227293:228261,CSc1ccc(F)c(C)c1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,OISLXAFWZJPUKC-UHFFFAOYSA-N
rxn:5:198248:227650:228435,CSc1ccc(F)c(F)c1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,MJXBVKLGAOSOPT-UHFFFAOYSA-N
rxn:5:198248:226394:229239,CSc1ccsc1-c1c(-c2cncc(-c3ccccn3)c2)ccnc1C,ZYLOIJDRGURPPE-UHFFFAOYSA-N
rxn:5:198443:229013:228577,CC#Cc1cncc(-c2ccnc3scc(-c4sccc4C4CC4)c23)c1,JOCOYBFBHOPOHI-UHFFFAOYSA-N
rxn:5:198248:226360:227034,Cc1nccc(-c2cccc(-c3ccnn3C)c2)c1-c1c(C#N)cccc1C1CC1,DUPKWEZQBPYRJX-UHFFFAOYSA-N
rxn:5:198248:227650:229238,CSc1sccc1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,XHLUSOJJDZFOEV-UHFFFAOYSA-N
rxn:5:198245:229239:227651,CSc1ccsc1-c1c(-c2cncc(-c3nccs3)c2)ccnc1C,UZLBDFMMVRMOEZ-UHFFFAOYSA-N
rxn:5:198248:226367:229239,CSc1ccsc1-c1c(-c2cncc(-c3cccnc3)c2)ccnc1C,VPKDYTQMCOMQJE-UHFFFAOYSA-N
rxn:5:198248:227515:229012,Cc1nccc(-c2cc(OC(C)C)cnc2F)c1-c1sccc1C(C)C,WKSSEYLCBDPFTL-UHFFFAOYSA-N
rxn:5:198443:228623:229273,COc1ncsc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,STZKNNVMGLGMPA-UHFFFAOYSA-N
rxn:5:198248:227515:227034,Cc1nccc(-c2cc(OC(C)C)cnc2F)c1-c1c(C#N)cccc1C1CC1,GNZVDCLVQZFHRB-UHFFFAOYSA-N
rxn:5:198248:226387:229239,CSc1ccsc1-c1c(-c2cncc(-c3ccncc3)c2)ccnc1C,IKYYIJKGYWVVOY-UHFFFAOYSA-N
rxn:5:198248:227653:229239,CSc1ccsc1-c1c(-c2cncc(-c3cscn3)c2)ccnc1C,LXQIFDFNQTWBMW-UHFFFAOYSA-N
rxn:5:198245:227839:228117,Cc1cccc(C2CC2)c1-c1c(-c2cncc(OC(C)C)c2)ccnc1C,QSBSZXCTGBOSED-UHFFFAOYSA-N
rxn:5:198248:225478:229239,CSc1ccsc1-c1c(-c2cncc(-c3ccc(C)cc3)c2)ccnc1C,VLDVCDQVGRHDAE-UHFFFAOYSA-N
rxn:5:198245:228623:225799,Cc1nccc(-c2cncc(OC3CCOCC3)c2)c1-c1sccc1C1CCC1,ZTIHNRMNCUGKNP-UHFFFAOYSA-N
rxn:1:59617:18236,CC(C)c1cnn(Cc2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccsc3)nn2)c1Cl,SLYJRBQYXDFYBU-UHFFFAOYSA-N
rxn:1:46977:27741,CC1(C)OB(c2cnc(-c3cn(CC(O)C(O)c4ccc(Cl)cc4Cl)nn3)nc2)OC1(C)C,PWYBWKRIHCEIAU-UHFFFAOYSA-N
rxn:1:42379:23782,Clc1cc(Cl)c(Cl)c(C#CCn2cc(C3(n4cc(Br)cn4)CCC3)nn2)c1,NPFMALSEVVHVSZ-UHFFFAOYSA-N
rxn:1:42119:11792,OC1CC(c2cn(CC#Cc3cc(Cl)cc(Cl)c3)nn2)C1,LZISMCLTHQOSNT-UHFFFAOYSA-N
rxn:1:44247:586,OB(O)c1cn(CCC#Cc2cc(Cl)cc(F)c2Cl)nn1,ROUKVKGNLSFNMF-UHFFFAOYSA-N
rxn:1:42377:8807,CC(Cl)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,RIWGVHUZSDBLLR-UHFFFAOYSA-N
rxn:1:59617:18238,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CCC4)c3Cl)nn2)c2ccsc2)OC1(C)C,MOUQZTYCWFRBIY-UHFFFAOYSA-N
rxn:1:59617:6187,CC1(C)OB(C(F)=C(Cn2cc(C3(O)CCSC3)nn2)c2ccsc2)OC1(C)C,ABHGGOYKHLEJKS-UHFFFAOYSA-N
rxn:1:59617:7715,CC(C)(C)c1nnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccsc3)nn2)s1,PSKYLPJKDQAWNI-UHFFFAOYSA-N
rxn:1:59609:18240,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c2ccc(Cl)cc2)OC1(C)C,KDPXBQVWSKDBFS-UHFFFAOYSA-N
rxn:1:42377:39833,NC(c1cccc(Br)c1)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,JSPRKDQSFBFYHK-UHFFFAOYSA-N
rxn:1:42119:5562,Clc1cc(Cl)cc(C#CCn2cc(Cn3nc(Br)nc3Br)nn2)c1,YRVRSIXEJHNQLF-UHFFFAOYSA-N
rxn:1:43650:39730,CCOc1cn(CC#Cc2ccc(Br)cc2Cl)nn1,LQTQLMQEXDPMKP-UHFFFAOYSA-N
rxn:1:43662:8807,CC(Cl)c1cn(CC#Cc2cc(Cl)cc(Br)c2)nn1,VPLPBTGRIREILS-UHFFFAOYSA-N
rxn:1:42388:1369,O=c1cnc(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)c[nH]1,QIVQILSNNIOAPA-UHFFFAOYSA-N
rxn:1:42379:2153,CC1(C(=O)c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CCNC1,ZIHTZVVOXUENAY-UHFFFAOYSA-N
rxn:1:42377:28251,CCN(Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)C(=O)Cl,PHDKHYVUEHMTKP-UHFFFAOYSA-N
rxn:1:55866:31878,CC1(C)OB(Cc2cn(CC3CC3c3ccc(N)c(Cl)c3Cl)nn2)OC1(C)C,PZZWZZNUXMIALV-UHFFFAOYSA-N
rxn:1:42377:5997,Clc1cc(Cl)c(C#CCn2cc(Cn3ccc(I)n3)nn2)cc1Cl,HIAOIOPUJGRJOD-UHFFFAOYSA-N
rxn:1:42377:1394,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CSC1,DFAUAECFNPRUPL-UHFFFAOYSA-N
rxn:1:42388:3659,CC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CCNC1,BZHOPWKUGOEKLH-UHFFFAOYSA-N
rxn:1:42379:11935,CC(O)C(C)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,QYIRBAVOZDFOAA-UHFFFAOYSA-N
rxn:1:42388:39481,Clc1cc(C#CCn2cc(COCCI)nn2)cc(Cl)c1Cl,UHDQQVXXWIIAGU-UHFFFAOYSA-N
rxn:1:42377:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn1)C2,KVLDFQJDIDSJFB-UHFFFAOYSA-N
rxn:1:42388:7420,Clc1cc(C#CCn2cc([C@@H]3[C@@H]4COC[C@@H]43)nn2)cc(Cl)c1Cl,NZFIJLNHGGCESD-QHBPRCKVSA-N
rxn:1:55904:29102,CC1(C)OB(C(F)=C2CCCCC2Cc2cn(-c3ncc(Br)s3)nn2)OC1(C)C,JKZVQJRQMUPOJH-UHFFFAOYSA-N
rxn:1:44242:38380,ClCc1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,VCCNNXLAXXXIER-UHFFFAOYSA-N
rxn:1:42390:7135,CC(O)c1cn(CC#Cc2cc(F)c(Cl)c(Cl)c2)nn1,XNPGESYULIPMAW-UHFFFAOYSA-N
rxn:1:42388:23622,CC(CC=O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,IBQISCPLIZJECD-UHFFFAOYSA-N
rxn:1:42388:10812,O=C(CCl)NCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,XICCBFAYQPDBQJ-UHFFFAOYSA-N
rxn:1:42388:3819,C[C@@H](N)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SIDURMLULPEQRO-MRVPVSSYSA-N
rxn:1:42379:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4cc(Cl)cc(Cl)c4Cl)nn3)nc2)OC1(C)C,BHRDTMJZRPZRCG-UHFFFAOYSA-N
rxn:1:43662:7119,OC[C@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)cc(Br)c2)nn1,KFMLANGWYDWRAZ-BXUZGUMPSA-N
rxn:1:59583:39921,CC(C=C(F)B1OC(C)(C)C(C)(C)O1)Cn1cc(-c2ccc(I)nn2)nn1,QMHAJEYEDQIBSJ-UHFFFAOYSA-N
rxn:1:42388:39832,NC(c1cccc(Cl)c1)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,UPJXMLLRGGPXHB-UHFFFAOYSA-N
rxn:1:42388:2056,O[C@@H](c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)C1CC1,RBAOTQCJGZZKNM-OAHLLOKOSA-N
rxn:1:42389:12150,OC[C@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,UJBPJEAXAHOVTM-MNOVXSKESA-N
rxn:1:42388:23237,Clc1cc(C#CCn2cc([C@H]3[C@@H]4COC[C@@H]43)nn2)cc(Cl)c1Cl,NZFIJLNHGGCESD-HBYGRHMLSA-N
rxn:1:42381:5562,Fc1cc(Cl)cc(C#CCn2cc(Cn3nc(Br)nc3Br)nn2)c1Cl,JQRDVYCNGONXSR-UHFFFAOYSA-N
rxn:1:42388:5553,CC(N)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SIDURMLULPEQRO-UHFFFAOYSA-N
rxn:1:42388:15024,O=c1cc(Br)n(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)[nH]1,IRJOWUFVMDTAOG-UHFFFAOYSA-N
rxn:2:111874:164917,Cc1nn2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ccnc2c1C,OFEIYUQZVWYDRA-UHFFFAOYSA-N
rxn:2:97772:164917,Cc1cccc(-c2nnc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)s2)n1,BGPVUOJQXHDMTP-UHFFFAOYSA-N
rxn:2:105227:164917,Cc1[nH]ccc2nc(=O)c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)cc1-2,OZYPLTXIRVPPBJ-UHFFFAOYSA-N
rxn:2:131584:74903,CCOc1ccsc1C(C)Nc1cn(C2CCCC2)c(=O)[nH]c1=O,OXRJBZBILWIEPS-UHFFFAOYSA-N
rxn:2:166024:151292,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3ncc4[nH]ccc4n3)cn12,GGYCETOJLVGZRK-UHFFFAOYSA-N
rxn:2:97011:169122,CC(Nc1nnc(-c2c[nH]nn2)[nH]1)c1sccc1-c1cccc2cc[nH]c12,YJRQWDDOGOZZHK-UHFFFAOYSA-N
rxn:2:150128:164917,CC(C)C(Nc1nnc2c(n1)[nH]c1ccccc12)c1cccc2ncn(C3CC3)c12,PYBBACQZAJLBDV-UHFFFAOYSA-N
rxn:2:149469:116292,Cc1nc(-c2cnccn2)sc1C(C)Nc1c(C2CCC2)c(C)nn1-c1ccccn1,WBIJHZVPAVIGRC-UHFFFAOYSA-N
rxn:2:71906:164917,Cc1cnc(-c2cc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)n[nH]2)s1,DDAFMYRDCWEWNS-UHFFFAOYSA-N
rxn:2:83401:151817,Cc1ccnc2[nH]nc(NC(c3cccc4nc(C)n(C(C)C)c34)C3CC3)c12,CVODOWAVRATNQN-UHFFFAOYSA-N
rxn:2:130968:164917,Cc1cc(C)c2sc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)nc2n1,AUVUWHILJORGMF-UHFFFAOYSA-N
rxn:2:166024:126527,Cc1ccsc1-c1nnc2cnc(NC(c3ccco3)c3sccc3C)cn12,DFJSPPVAOPVDSA-UHFFFAOYSA-N
rxn:2:73569:164917,Cc1nc(C)c(-c2nnc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)s2)s1,NQZXEGSAGDQAOY-UHFFFAOYSA-N
rxn:2:166024:113264,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4ccncc34)cn12,VEXMEUUFOLNABY-UHFFFAOYSA-N
rxn:2:127492:124318,CCc1ccc(C(Nc2ncc3ncn(C4CCCC4)c3n2)c2sccc2C)s1,PTHPDAHDKXMWPJ-UHFFFAOYSA-N
rxn:2:141254:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c2c(C)n[nH]c2n1,SWFQVEPTWVSUHF-UHFFFAOYSA-N
rxn:2:112439:164917,CCc1cnn2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ccnc12,TVCLKBLXTGLMCH-UHFFFAOYSA-N
rxn:2:107269:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)nc2c1CSCC2,BUQGQSOBYNPHFV-UHFFFAOYSA-N
rxn:2:114210:164917,CC(C)C(Nc1nnc(-c2nccs2)s1)c1cccc2ncn(C3CC3)c12,PKLOYXINCYJCLT-UHFFFAOYSA-N
rxn:2:166024:86544,CCCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccccc1CC,HAUOUZRMRZUXED-UHFFFAOYSA-N
rxn:2:139172:164917,CC(C)C(Nc1cc(-c2nccs2)[nH]n1)c1cccc2ncn(C3CC3)c12,GEPMMRRIZSASGL-UHFFFAOYSA-N
rxn:2:127492:104436,Cc1ccsc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,CMHKWVJXPNCDRL-UHFFFAOYSA-N
rxn:2:127492:147820,Cc1c(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)ccc2nccn12,QWFBQEKYFSBONB-UHFFFAOYSA-N
rxn:2:94693:164917,COCc1nc(-c2nnc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)s2)cs1,DQPXKDPLLZVUHV-UHFFFAOYSA-N
rxn:2:78708:164917,Cc1cccnc1-c1nnc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)s1,DITSHMWYNAAITC-UHFFFAOYSA-N
rxn:2:165642:164917,Cc1cc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)n2nc(C)c(C3CC3)c2n1,WXANCZOFJRNCHI-UHFFFAOYSA-N
rxn:2:166024:65871,Cc1ccsc1-c1nnc2cnc(NC(C)c3nn(C)c4cnccc34)cn12,IBLIYURJOBYQJP-UHFFFAOYSA-N
rxn:2:127492:154561,Cc1ncccc1-c1ccsc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,YQHYHZGPIXHWFZ-UHFFFAOYSA-N
rxn:2:88567:164917,Cc1cc(-c2csc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)n2)n[nH]1,WIVIZPYSPRMOPY-UHFFFAOYSA-N
rxn:2:127492:156066,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1c[nH]c2cccnc12,MARGGYOOKGOXPJ-UHFFFAOYSA-N
rxn:2:127492:162543,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cccc2c(=O)[nH][nH]c12,UYGUQUFKFMFUNL-UHFFFAOYSA-N
rxn:2:127492:160722,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cccc2[nH]ncc12,BZPGWGSCHOUSSL-UHFFFAOYSA-N
rxn:2:93894:164917,CC(C)C(Nc1nc(=O)c2cn[nH]c2[nH]1)c1cccc2ncn(C3CC3)c12,ZBDLUEPEVLENIL-UHFFFAOYSA-N
rxn:2:81486:151817,Cc1nc2cccc(C(Nc3ncnc4cn[nH]c34)C3CC3)c2n1C(C)C,XOYUPIFTLAZLKV-UHFFFAOYSA-N
rxn:2:127492:163078,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cnc2ccccc2n1,HNULXIURJFIICR-UHFFFAOYSA-N
rxn:2:158534:164917,CCc1cnn2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)cc(C3CC3)nc12,HYZYHBCUKRKPQN-UHFFFAOYSA-N
rxn:2:107955:158156,c1ccc2c(c1)CCc1sccc1C2Nc1ncc2nnn(C3CCCC3)c2n1,OCPRUVCUGPKWQL-UHFFFAOYSA-N
rxn:2:96776:164917,CC(C)C(Nc1cc(-c2ccn(C)n2)n[nH]1)c1cccc2ncn(C3CC3)c12,ZALQEEWGBPAYCT-UHFFFAOYSA-N
rxn:2:127492:163000,Cc1cc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)cc2[nH]cnc12,XLSQOQOMENKPDB-UHFFFAOYSA-N
rxn:2:120132:98427,c1csc(C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2cccs2)c1,WOZXJXJBKOBRST-UHFFFAOYSA-N
rxn:2:113708:164917,CC(C)C(Nc1cc(-c2nccs2)no1)c1cccc2ncn(C3CC3)c12,ADOWUEHVNABJGH-UHFFFAOYSA-N
rxn:2:86713:151817,Cc1nc2cccc(C(Nc3nn[nH]c3-c3ncc[nH]3)C3CC3)c2n1C(C)C,XHMYTZLBDLAYNG-UHFFFAOYSA-N
rxn:2:151104:164917,Cc1nn2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ncnc2c1C1CCOC1,WNGKRDVWHUJCKR-UHFFFAOYSA-N
rxn:2:166024:166357,COc1cccc(-c2cscc2C)c1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,QEIDFMTZFWHVCW-UHFFFAOYSA-N
rxn:2:116161:164917,CC(C)C(Nc1nc2c([nH]1)CCSC2)c1cccc2ncn(C3CC3)c12,YGFWDIKTXMLRMX-UHFFFAOYSA-N
rxn:2:131584:83398,Cc1ccc(-c2cccs2)c(C(C)Nc2cn(C3CCCC3)c(=O)[nH]c2=O)c1,GIRWXUXYLQPBMK-UHFFFAOYSA-N
rxn:2:127564:79914,COCc1nc(-c2cccs2)sc1C(C)Nc1nnc(C(C)(C)C)[nH]1,DIFWENXTUIKEML-UHFFFAOYSA-N
rxn:2:127492:139904,CCOc1ccc(C)cc1C(COC)Nc1ncc2ncn(C3CCCC3)c2n1,ZZVZCRMRIQFQQE-UHFFFAOYSA-N
rxn:2:80028:170532,Cc1ccc(-c2sccc2C)c(C(C)Nc2cn(C3CCC3)c(=O)[nH]c2=O)c1,UGRQEZARQKFLRT-UHFFFAOYSA-N
rxn:2:91383:164917,CC(C)C(Nc1ncc2sc(=S)[nH]c2n1)c1cccc2ncn(C3CC3)c12,FMQBAGVOXNHUBY-UHFFFAOYSA-N
rxn:2:115932:164917,Cc1cc(-n2nc(C)cc2NC(c2cccc3ncn(C4CC4)c23)C(C)C)ncn1,PXIPVQMXOSZJKV-UHFFFAOYSA-N
rxn:2:166024:146034,Cc1ccsc1-c1nnc2cnc(NC(c3ccccc3)c3nn(C)c(=O)o3)cn12,IXDKLMAYJDUWEB-UHFFFAOYSA-N
rxn:2:151083:95954,Cc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2sc(-c3ccco3)nc2C)nc1,AIPZJCBODGCJQN-UHFFFAOYSA-N
rxn:2:166024:159140,COc1cccc(C)c1-c1ccsc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,NCQNPAJXKIQCET-UHFFFAOYSA-N
rxn:2:117007:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)oc1-c1ccc[nH]1,CJPXMERCIHYBND-UHFFFAOYSA-N
rxn:2:116506:164917,Cc1cc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)cc2[nH]ncc12,GXCKWFALTIYKMM-UHFFFAOYSA-N
rxn:2:107955:172092,Cc1ccc(-c2cccc3[nH]ccc23)c(C(C)Nc2ncc3nnn(C4CCCC4)c3n2)c1,AMCMRXCRCSVXDQ-UHFFFAOYSA-N
rxn:2:116763:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c2ncccc2n1,YOTNEDOTOUIZSQ-UHFFFAOYSA-N
rxn:2:146488:164917,CC(C)C(Nc1nc2ccc3[nH]cnc3c2[nH]1)c1cccc2ncn(C3CC3)c12,DFUFYOLOCOQPPP-UHFFFAOYSA-N
rxn:2:163464:116292,Cc1nc(-c2cnccn2)sc1C(C)Nc1c(C2(C)CC2)c(C)nn1-c1ccccn1,LXQAMMYMZUSKLY-UHFFFAOYSA-N
rxn:2:127492:148873,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1cnc2cc[nH]c2c1,ZHODLWRNVGKXEO-UHFFFAOYSA-N
rxn:2:120132:123166,Cc1nc2c(s1)C(Nc1nc(-c3nncn3C3CCCC3)n[nH]1)CCC2,RZRUPAMCGXYKHV-UHFFFAOYSA-N
rxn:2:131584:71321,CC1Cc2sccc2C(Nc2cn(C3CCCC3)c(=O)[nH]c2=O)C1,CTPXQFYCYWJMPJ-UHFFFAOYSA-N
rxn:2:127492:117928,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1cccc2cc[nH]c12,FDVFQRXDGRMFEA-UHFFFAOYSA-N
rxn:2:107475:164917,Cc1ccc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c2[nH]ccc12,ALVVBURQUQMSPN-UHFFFAOYSA-N
rxn:2:166024:71248,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3N(C)C)cn12,YZOULCDWASXOQO-UHFFFAOYSA-N
rxn:2:120132:106425,Cc1sccc1C(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,SMFVJDNRWUXISM-UHFFFAOYSA-N
rxn:2:166024:67711,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3c[nH]nc3C)cn12,LLZBRLUYTWFITI-UHFFFAOYSA-N
rxn:2:124722:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c2c(C)csc2n1,ZAPRAZAUGLYXEU-UHFFFAOYSA-N
rxn:2:148311:71321,Cc1ccsc1-c1nnc2ccc(NC3CC(C)Cc4sccc43)cn12,DAWMVRMWTMVKHX-UHFFFAOYSA-N
rxn:2:120132:126146,c1cc(C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2ccsc2)cs1,ALOCBRPJHFHGDM-UHFFFAOYSA-N
rxn:2:127492:151158,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1sccc1-c1ccc2cn[nH]c2c1,DSVCIYPFKDOHBG-UHFFFAOYSA-N
rxn:2:127323:164917,CC(C)C(Nc1cc(C2CC2)n[nH]1)c1cccc2ncn(C3CC3)c12,ZZPUMZUBQOSKNN-UHFFFAOYSA-N
rxn:2:118822:164917,CC(C)C(Nc1cc(-c2cncn2C)n[nH]1)c1cccc2ncn(C3CC3)c12,UPUZIQUOGMOJAM-UHFFFAOYSA-N
rxn:2:166024:154561,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cccnc3C)cn12,DHMZLQPFLXMWSG-UHFFFAOYSA-N
rxn:2:150773:164917,Cc1ccccc1-c1c(C)nn2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ncnc12,MSGNKPGGHOHUID-UHFFFAOYSA-N
rxn:4:174947:227797,CCCCOc1ccc(-c2cc(Cl)c(F)cc2[N+](=O)[O-])cc1,USRCGSLQRJAHBD-UHFFFAOYSA-N
rxn:4:188185:228951,O=[N+]([O-])c1ccc(-c2ccc(Cl)c(F)c2F)c(F)c1OC(F)F,NPVSAUOCOPVCRP-UHFFFAOYSA-N
rxn:4:195166:227003,O=[N+]([O-])c1c(F)cc(Cl)cc1-c1ccc(OCC2CC2)cc1,ZWGSRFYYHHCGHX-UHFFFAOYSA-N
rxn:4:174992:227794,CCCCOc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc(Cl)c1F,ZMMTZXKJIXHDRW-UHFFFAOYSA-N
rxn:4:188596:229134,CCOc1c(-c2cc(F)ccc2F)cc(Cl)cc1[N+](=O)[O-],SADLIXUTYOPMED-UHFFFAOYSA-N
rxn:4:211527:228007,Fc1ccc(C2CC2)c(-c2c[nH]c3cncc(Cl)c23)c1,IVQXZTLMUDJZOP-UHFFFAOYSA-N
rxn:4:195161:229142,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cccc(F)c2Cl)c1,YWIRZTOWRQKGAE-UHFFFAOYSA-N
rxn:4:178688:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(F)cc(OC(F)F)c2F)c1,UCRLGGFSFGBDGC-UHFFFAOYSA-N
rxn:4:192199:228952,CC(=Cc1ccc(-c2ccc(F)c(Cl)c2F)cc1)[N+](=O)[O-],LKWGUWFMXONZTJ-UHFFFAOYSA-N
rxn:4:191622:226489,O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)c(-c2ccc(OCCCF)c(Cl)c2)c1,VDOZQXSCWKWMIV-UHFFFAOYSA-N
rxn:4:211527:227931,Clc1cncc2[nH]cc(-c3ccccc3OC3CC3)c12,ZRDPORZTBVVYIQ-UHFFFAOYSA-N
rxn:4:188183:228951,O=[N+]([O-])c1c(F)ccc(-c2ccc(Cl)c(F)c2F)c1OC(F)F,OKNLEDFOKROOJT-UHFFFAOYSA-N
rxn:4:205381:228804,CSc1ccc(-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2Cl)cc1Cl,OYOZEWHIJLKNPM-UHFFFAOYSA-N
rxn:4:211527:228011,Clc1cccc(C2CC2)c1-c1c[nH]c2cncc(Cl)c12,NXKUKTPBROSIIL-UHFFFAOYSA-N
rxn:4:211527:228567,CCC(C)c1sccc1-c1c[nH]c2cncc(Cl)c12,VHZKVPDUDDZGHE-UHFFFAOYSA-N
rxn:4:195166:227576,CCOc1c(Cl)cc(F)cc1-c1cc(Cl)cc(F)c1[N+](=O)[O-],MKXFYUZAIWOCKU-UHFFFAOYSA-N
rxn:4:188596:229130,CCOc1c(-c2ccc(Cl)c(F)c2)cc(Cl)cc1[N+](=O)[O-],JJLTYSXKNJTHLG-UHFFFAOYSA-N
rxn:4:176355:227793,O=[N+]([O-])c1cc(-c2ccc(OCCF)c(Cl)c2)c(F)cc1Cl,LIXCVOVGLYGZHF-UHFFFAOYSA-N
rxn:4:191775:228823,COc1c(-c2cc(Cl)c(C)cc2F)cc(F)cc1[N+](=O)[O-],BIDZAFZUXAPXLF-UHFFFAOYSA-N
rxn:4:177256:227778,CCCOc1ccc(-c2cc(F)cc(F)c2[N+](=O)[O-])cc1C,ONKUIVMJDNAKRP-UHFFFAOYSA-N
rxn:4:191769:228956,COc1c(-c2cc(F)c(Cl)cc2F)cc(Cl)cc1[N+](=O)[O-],FRTXXMNJRJHPQK-UHFFFAOYSA-N
rxn:4:195077:228957,O=[N+]([O-])c1cccc(-c2cc(F)cc(Cl)c2F)c1Cl,XZHPSJYJVQMCQM-UHFFFAOYSA-N
rxn:4:195166:226876,O=[N+]([O-])c1c(F)cc(Cl)cc1-c1ccc(F)cc1OC(F)(F)F,WHDSFKQQUZSVRO-UHFFFAOYSA-N
rxn:4:188185:228960,O=[N+]([O-])c1ccc(-c2cc(Cl)cc(F)c2F)c(F)c1OC(F)F,DPJYEXCXUJKSBX-UHFFFAOYSA-N
rxn:4:213543:229239,CCN(CC)c1c(-c2sccc2SC)cncc1[N+](=O)[O-],ZNPGBUJMMQZANM-UHFFFAOYSA-N
rxn:4:181284:227793,CCc1cc(Cl)cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c1,SJMYRLJBUVGEPD-UHFFFAOYSA-N
rxn:4:181277:227794,CCc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(Cl)c1,OZQPRCAHTZEJTN-UHFFFAOYSA-N
rxn:4:195161:226870,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)c(OC(F)(F)F)c2)c1,LBRXJABYQXQKFI-UHFFFAOYSA-N
rxn:4:191767:226893,COc1ccc(-c2cc(Cl)c(C(F)(F)F)cc2F)c(Cl)c1[N+](=O)[O-],GGTFAWWWKZGPAA-UHFFFAOYSA-N
rxn:4:195161:226876,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)cc2OC(F)(F)F)c1,HZMZGSPBWBSEFL-UHFFFAOYSA-N
rxn:4:188595:228940,CCOc1c(Cl)cc(-c2ccc(F)c(F)c2F)cc1[N+](=O)[O-],SXMJKZNMBZXMGT-UHFFFAOYSA-N
rxn:4:195612:228837,Cc1cc(-c2ccc(C)c(Cl)c2F)cc([N+](=O)[O-])c1Cl,RKBLSFIPLFFSPH-UHFFFAOYSA-N
rxn:4:180991:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc(C(F)(F)F)c2)c(F)cc1Cl,GIJISAHNCAHRNN-UHFFFAOYSA-N
rxn:4:188627:228942,CCOc1cc([N+](=O)[O-])c(-c2c(F)cc(Cl)cc2F)cc1F,HETCPTADILIGAM-UHFFFAOYSA-N
rxn:4:205382:228831,Cc1c(F)ccc(-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2F)c1Cl,UAXKSZUQJAGSPO-UHFFFAOYSA-N
rxn:4:211527:228623,Clc1cncc2[nH]cc(-c3sccc3C3CCC3)c12,JYWAMLMWLDEFLF-UHFFFAOYSA-N
rxn:4:195169:226259,CCCCOc1ccc(-c2c(F)cc(Cl)cc2[N+](=O)[O-])cc1Cl,QRAUOICQPINKOT-UHFFFAOYSA-N
rxn:4:206887:228887,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)ncc2Cl)n1,TUUNUOHACSOPEZ-UHFFFAOYSA-N
rxn:4:211527:228010,Clc1ccc(C2CC2)c(-c2c[nH]c3cncc(Cl)c23)c1,DTJXPYXKODFVTI-UHFFFAOYSA-N
rxn:3:62284:38974:101175,CC(C)C[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,JSUPPBJPHLSIBN-INIZCTEOSA-N
rxn:3:62284:38974:141801,CC(C)C[C@@H](C(=O)NC1(C2CCC(F)(F)CC2)CC1)n1cc(-c2cscn2)nn1,HURVNUKOQZEXBZ-KRWDZBQOSA-N
rxn:3:40856:38974:110730,CC(C)CC1(NC(=O)C2(n3cc(-c4cscn4)nn3)CC2)CCC(F)(F)CC1,PTEWBNFZJXXQHL-UHFFFAOYSA-N
rxn:3:60580:38974:84040,C=CC[C@@H](C(=O)NCC(C)(C)C1CC2CCC1C2)n1cc(-c2cscn2)nn1,HHDDSVIQSNOFGX-MHLNYNPLSA-N
rxn:3:60580:38974:102346,C=CC[C@@H](C(=O)NC(C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,KWRDOTKTGXZGIL-VLVBFLKRSA-N
rxn:3:59842:6745:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)[C@H]2CC=C[C@H](n3cc(Cn4cc(-c5cccnc5)cn4)nn3)C2)c(C(C)C)c1,ICADRTGEVSXCSH-LNFMTQTQSA-N
rxn:3:61929:1305:122523,Cc1cc(-c2cn([C@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)sn1,PNVGEDOCQSXVMN-CQSZACIVSA-N
rxn:3:60580:38974:140127,C=CC[C@@H](C(=O)N[C@@H](C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,KWRDOTKTGXZGIL-PPYGMBNGSA-N
rxn:3:59969:30313:127782,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)(C)C)cc5)C(C)C)C[C@@H]34)nn2)n1,XSFQZXVAUDBVIR-YQJHKJFNSA-N
rxn:3:60582:38974:123371,C=CC[C@H](C(=O)N[C@H](C)C1CCCCCCC1)n1cc(-c2cscn2)nn1,ZFEOPKUNEUTKEE-DNVCBOLYSA-N
rxn:3:60588:38974:103072,CC(C)C[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2cscn2)nn1,QAXZAOFIFVSTHM-MRXNPFEDSA-N
rxn:3:61930:38974:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,CDRADJFUKDFAAA-BQFJRXQKSA-N
rxn:3:59969:38974:122523,O=C(NC1(CC2CCC2)CCC(F)(F)CC1)[C@@]12C[C@@H](n3cc(-c4cscn4)nn3)[C@@H]1C2,RWVWIWTUUWAOHD-KLHJMIIUSA-N
rxn:3:61918:39005:71785,CSCC[C@@H](C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21)n1cc(-c2cnccn2)nn1,FDGNHCOVOISORQ-RCJHGTSTSA-N
rxn:3:59969:6439:127567,Cc1ccc(C)c(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(-c6cnn(C)c6)cs5)nn4)[C@@H]2C3)C2CC3CCC2C3)c1,JBQKHJOPSVXPSN-KWYOBWQMSA-N
rxn:3:62154:1305:122523,Cc1cc(-c2cn([C@@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)sn1,PNVGEDOCQSXVMN-AWEZNQCLSA-N
rxn:3:59969:6420:69447,CSCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(-c5cncnc5)s4)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,QNSTXQKLBRPUIY-QEBDPKRPSA-N
rxn:3:60580:39443:110730,C=CC[C@@H](C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,JEZSTVSMSFPEMB-INIZCTEOSA-N
rxn:3:61918:38974:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,CDRADJFUKDFAAA-RCYIBSFFSA-N
rxn:3:61929:5439:122523,Cc1nscc1-c1cn([C@H](C)C(=O)NC2(CC3CCC3)CCC(F)(F)CC2)nn1,XONVHCPMQOKDOV-CQSZACIVSA-N
rxn:3:61930:38974:141351,CSCC[C@H](C(=O)NCC1CC2(CCC(F)(F)CC2)C1)n1cc(-c2cscn2)nn1,SNOJFNPDARMFHJ-QGZVFWFLSA-N
rxn:3:59957:38974:110730,CC(C)CC1(NC(=O)C[C@H](C)n2cc(-c3cscn3)nn2)CCC(F)(F)CC1,DHJMRVOYYWSZET-AWEZNQCLSA-N
rxn:3:54420:3016:66398,Cn1cc(-c2cn(CCC3C(c4ccc(F)cc4C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3(F)F)nn2)nn1,AZFGLARDOJIPER-UHFFFAOYSA-N
rxn:3:59969:22934:115833,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C5CC5)C[C@@H]34)nn2)c1,ZDJJVHCJHXANHC-RJTVTVFQSA-N
rxn:3:60580:39443:122523,C=CC[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,CHKGOAJTCAMRBY-KRWDZBQOSA-N
rxn:3:60580:38974:80893,C=CC[C@@H](C(=O)NC1(C)CCC(C(C)C)CC1)n1cc(-c2cscn2)nn1,QGSGTNJREHVIDD-VDUSKEEQSA-N
rxn:3:60582:39395:124657,C=CC[C@H](C(=O)NC(C)(C)C1CCC(C)CC1)n1cc(-c2cncs2)nn1,IBIUWUOWYTWZNT-VMBOVVBDSA-N
rxn:3:59957:38974:122523,C[C@@H](CC(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,CEYSEPZVJQGTAC-AWEZNQCLSA-N
rxn:3:59969:38326:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@@]12C[C@@H](n3cc(-c4ccnc(C)c4)nn3)[C@@H]1C2,QLLBXIKEOUHHIY-TYVCZELZSA-N
rxn:3:54622:6428:108176,Cn1cc(-c2ccc(-c3cn(CCC4C(c5cc(F)c(F)cc5C(=O)NC5(C)C(C)(C)CCC5(C)C)C4(F)F)nn3)s2)cn1,JZNIKRGUSRONDC-UHFFFAOYSA-N
rxn:3:59969:39395:122523,O=C(NC1(CC2CCC2)CCC(F)(F)CC1)[C@@]12C[C@@H](n3cc(-c4cncs4)nn3)[C@@H]1C2,OOEDCODVKQCOKS-XPIZARPCSA-N
rxn:3:53635:3016:66398,Cn1cc(-c2cn(CCC3C(c4cscc4C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3(F)F)nn2)nn1,APPCGEUTLXEMOC-UHFFFAOYSA-N
rxn:3:61918:38974:85242,CSCC[C@@H](C(=O)NCCC12CCC(C1)C2(C)C)n1cc(-c2cscn2)nn1,GAGWEALIRBNWQT-WSGJVKOYSA-N
rxn:3:61523:38974:110730,CC(C)CC1(NC(=O)C2(n3cc(-c4cscn4)nn3)CCC2)CCC(F)(F)CC1,JIXAVIOVVAJDRK-UHFFFAOYSA-N
rxn:3:60580:38974:115186,C=CC[C@@H](C(=O)NC[C@H]1CC[C@H](CCC)CC1)n1cc(-c2cscn2)nn1,BMVPPACODSEAII-BXWFABGCSA-N
rxn:3:60580:38974:79630,C=CC[C@@H](C(=O)NC(C)(C)C1CCCCCC1)n1cc(-c2cscn2)nn1,WIGLWOSLEUMDHW-SFHVURJKSA-N
rxn:3:62154:5439:141351,Cc1nscc1-c1cn([C@@H](C)C(=O)NCC2CC3(CCC(F)(F)CC3)C2)nn1,YTZARUZHZVNDQH-ZDUSSCGKSA-N
rxn:3:60582:38974:93155,C=CC[C@H](C(=O)NCC(C)(C)C1CCCC(F)(F)C1)n1cc(-c2cscn2)nn1,WWORSSSAPYQJDF-FBMWCMRBSA-N
rxn:3:60582:38974:100760,C=CC[C@H](C(=O)NC(C)(C)C(F)(F)C1CCCCC1)n1cc(-c2cscn2)nn1,NVKMDDCYOATSRY-QGZVFWFLSA-N
rxn:3:60582:38974:124657,C=CC[C@H](C(=O)NC(C)(C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,MDPLBOUDYQGJDN-JTTJXQCZSA-N
rxn:3:59969:1299:115762,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)nn1C,QZKHKWPZXRPUAE-HSWHJCFASA-N
rxn:3:61929:31474:122523,Cc1scnc1-c1cn([C@H](C)C(=O)NC2(CC3CCC3)CCC(F)(F)CC2)nn1,ZTZCFBDSNGFCPZ-CYBMUJFWSA-N
rxn:3:60580:39395:124657,C=CC[C@@H](C(=O)NC(C)(C)C1CCC(C)CC1)n1cc(-c2cncs2)nn1,IBIUWUOWYTWZNT-DQPZFDDXSA-N
rxn:3:59969:24882:127567,Cc1ccc(C)c(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccccn5)nn4)[C@@H]2C3)C2CC3CCC2C3)c1,PANCEEAYPVINRH-LOVUDJMJSA-N
rxn:3:60582:39443:110730,C=CC[C@H](C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,JEZSTVSMSFPEMB-MRXNPFEDSA-N
rxn:3:62154:31474:122523,Cc1scnc1-c1cn([C@@H](C)C(=O)NC2(CC3CCC3)CCC(F)(F)CC2)nn1,ZTZCFBDSNGFCPZ-ZDUSSCGKSA-N
rxn:3:59969:6420:102697,Cc1occc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(-c5cncnc5)s4)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,LCCKEQZXBPDHPY-VSVQIMMGSA-N
rxn:3:62550:38364:78295,CCCc1ccc(C(NC(=O)[C@@H]2CC[C@H]2Cn2cc(-c3cn4ccnc4cn3)nn2)C2CCCC2)cc1,SRLHDHHELNJRFB-BIUYVPHKSA-N
rxn:3:59969:22938:115833,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C5CC5)C[C@@H]34)nn2)c1,SFCIWCZEWAIQDI-RJTVTVFQSA-N
rxn:3:60588:38974:101175,CC(C)C[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,JSUPPBJPHLSIBN-MRXNPFEDSA-N
rxn:3:60580:35065:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cccs2)nn1,WROHRVAYAFQYSE-KRWDZBQOSA-N
rxn:3:61930:38974:72515,CSCC[C@H](C(=O)NCC1(F)CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,LEKCIKHOQXNCOV-MRXNPFEDSA-N
rxn:3:60582:38974:89752,C=CC[C@H](C(=O)NC1(CCC)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,QAWKVAQQYTXIRM-MRXNPFEDSA-N
rxn:3:61930:38974:106100,CSCC[C@H](C(=O)NCC12CC3CC1C2C3)n1cc(-c2cscn2)nn1,VJGROZSPMRBRGS-CVTKOYADSA-N
rxn:3:59969:38560:131653,N#Cc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)nc1,GUNYYIPHWQQPQI-RJTVTVFQSA-N
rxn:3:59969:6418:95440,CC(C)c1cc(C(C)C)c(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccc(-c6cccnc6)s5)nn4)[C@@H]2C3)c(C(C)C)c1,KHSAXSCPDQQDRP-HWSWFTITSA-N
rxn:3:62284:38974:103072,CC(C)C[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2cscn2)nn1,QAXZAOFIFVSTHM-INIZCTEOSA-N
rxn:3:59446:6420:104540,O=C(NC1(C2C3CC4CC(C3)CC2C4)CC12CCCC2)[C@H]1C[C@@H](n2cc(-c3ccc(-c4cncnc4)s3)nn2)C1,YZQMOLJUWKPFHV-GSWMUFEISA-N
rxn:3:60580:39395:96578,C=CC[C@@H](C(=O)NCC1(C)CCC(C)(C)CC1)n1cc(-c2cncs2)nn1,XRTGGYQNSTZDQO-INIZCTEOSA-N
rxn:3:59969:1299:127919,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)(C)C)cc5)C5CCC5)C[C@@H]34)nn2)nn1C,GPHBGDXDDWKUFS-NICBNDDISA-N
rxn:3:59969:24882:134430,CC(C)c1cccc(OCC(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccccn5)nn4)[C@@H]2C3)C(C)(C)C)c1,BOYJBILSSDKYDZ-DLCFLVDESA-N
rxn:3:62154:5439:122523,Cc1nscc1-c1cn([C@@H](C)C(=O)NC2(CC3CCC3)CCC(F)(F)CC2)nn1,XONVHCPMQOKDOV-AWEZNQCLSA-N
rxn:3:59969:3864:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cnccc4F)nn3)[C@@H]1C2,INXBLAUCKAYMIM-FODYKHAWSA-N
rxn:3:62550:6420:127567,Cc1ccc(C)c(C(NC(=O)[C@@H]2CC[C@H]2Cn2cc(-c3ccc(-c4cncnc4)s3)nn2)C2CC3CCC2C3)c1,NTWDKDRMUFCXNT-VJHMGUPLSA-N
rxn:3:49499:38811:66398,Cc1nc2cccnn2c1-c1cn(C[C@H]2C[C@H](C(=O)NC(C3C4CC5CC(C4)CC3C5)C3(C)CC3)C2)nn1,BBINXGFBVYCTDV-UIQPTPCLSA-N
rxn:3:59969:9306:91132,Cn1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)cn1,FYWOUYCDWGYIEL-AHAXIJAQSA-N
rxn:3:59446:22934:124312,Cc1cc(C)nc(-c2cn([C@H]3C[C@@H](C(=O)NC(c4ccc(C5CCC5)cc4)C(C)C)C3)nn2)c1,VTHCCSHEUPEQRN-VKSRLUHHSA-N
rxn:3:61930:38974:107606,CSCC[C@H](C(=O)NCC(C)(C)C1CCC(F)(F)C1)n1cc(-c2cscn2)nn1,KWQHOBZKCIRMIJ-FQNRMIAFSA-N
rxn:3:60582:39395:79630,C=CC[C@H](C(=O)NC(C)(C)C1CCCCCC1)n1cc(-c2cncs2)nn1,SUSFEFGNFSXFKD-QGZVFWFLSA-N
rxn:3:59969:30313:115762,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)n1,ZDNFJRQTKFVGRS-HSWHJCFASA-N
rxn:3:43164:5469:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2ccc(C#CCn3cc(-c4cnn(C)c4C#N)nn3)c(F)c2)c(C(C)C)c1,BAYOKQCYNJYCCF-DEOSSOPVSA-N
rxn:3:59969:24882:95488,CC(C)CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccccn4)nn3)[C@@H]1C2)c1ccc2c(c1)CCC2,ARFOMNIQUCVFIK-LKUCFOAYSA-N
rxn:3:55763:39443:119221,Cc1cc(C)cc(C2(NC(=O)c3ncc(C4CC4Cn4cc(-c5ccns5)nn4)cn3)CCCCCC2)c1,AVWHMBWZXZCJFD-UHFFFAOYSA-N
rxn:3:59969:5462:124312,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)n1,VDQGVUFRNXQNBW-BCTCUWPTSA-N
rxn:3:59969:22934:95143,CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)cc(C)n4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,UQYKTFKGCXMIAF-LKUCFOAYSA-N
rxn:3:60580:38974:108890,C=CC[C@@H](C(=O)NCC1CCC(CCC)CC1)n1cc(-c2cscn2)nn1,BMVPPACODSEAII-RJYAGPCLSA-N
rxn:3:60582:38974:90804,C=CC[C@H](C(=O)N[C@H](C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,KWRDOTKTGXZGIL-AMGHTJPVSA-N
rxn:3:61918:39443:141946,CSCC[C@@H](C(=O)NCCC1CCCC12CCC2)n1cc(-c2ccns2)nn1,KCQTZCLOVPZDRO-LWKPJOBUSA-N
rxn:3:59969:38328:91132,Cc1nccnc1-c1cn([C@@H]2C[C@@]3(C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C[C@@H]23)nn1,MNSDYLPIRUHYKJ-SHHWIGLISA-N
rxn:3:60580:38974:77330,C=CC[C@@H](C(=O)NCC1CCC1CCCC)n1cc(-c2cscn2)nn1,FTYYQNWANBDZHU-JMLCCBQJSA-N
rxn:3:61930:38974:96823,CSCC[C@H](C(=O)NCCC1CCC2(CC1)CC2)n1cc(-c2cscn2)nn1,NCEBBJOXPIBCHS-GOSISDBHSA-N
rxn:3:60580:38974:94307,C=CC[C@@H](C(=O)NCCC1CC(C)CC(C)C1)n1cc(-c2cscn2)nn1,PMSCTVYTHKHEKX-MHLNYNPLSA-N
rxn:3:49156:38974:110730,COCC(C(=O)NC1(CC(C)C)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,MONAWWOBFPFSRG-UHFFFAOYSA-N
rxn:3:60582:39443:136177,C=CC[C@H](C(=O)NC1CC12C1CC3CC(C1)CC2C3)n1cc(-c2ccns2)nn1,ZGGDLWPVBLMQQQ-MWFUKOOYSA-N
rxn:3:43164:38560:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2ccc(C#CCn3cc(-c4ccc(C#N)cn4)nn3)c(F)c2)c(C(C)C)c1,OWHKICWRTZDYKD-RUZDIDTESA-N
rxn:3:61930:31474:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ncsc2C)nn1,VQPFWTHLCXMNGI-OAHLLOKOSA-N
rxn:3:61918:39443:90258,CCC1CCC2(CC1)CC2NC(=O)[C@H](CCSC)n1cc(-c2ccns2)nn1,BAKUSZKUYIWJFR-UZQCWXQTSA-N
rxn:3:60054:465:108302,Cc1ccnc(-c2cn(CC34CC(C(=O)N[C@H](c5ccc(OC(C)(C)C)cc5)C5CC5)(C3)C4)nn2)c1,AAAJPBGQHOZULB-ZBOYTDAMSA-N
rxn:3:61918:38974:120139,CCC(NC(=O)[C@H](CCSC)n1cc(-c2cscn2)nn1)C1CCC(F)(F)CC1,OVQXOFADAJPRCW-JRZJBTRGSA-N
rxn:3:59969:38306:126150,CC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5nccnc5F)nn4)[C@@H]2C3)C(C)C)c(C(C)C)c1,MNHZGPUIUUFDNQ-GHMADEBTSA-N
rxn:3:49499:2199:88460,Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4)C45CC6CC(CC(C6)C4)C5)C3)nn2)nn1,OPPPSWJXEINMRC-CZZRUBBESA-N
rxn:3:59969:31939:95143,CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(N(C)C)ccn4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,ROYDPBYVLLGEOG-LKUCFOAYSA-N
rxn:3:60582:38974:122392,C=CC[C@H](C(=O)NC1CCCC(C(C)C)CC1)n1cc(-c2cscn2)nn1,GVNLVWZSKAUPDG-LADRWXRNSA-N
rxn:3:43164:7660:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2ccc(C#CCn3cc(-c4cnccc4C#N)nn3)c(F)c2)c(C(C)C)c1,GVRKXVOLVFKMAP-RUZDIDTESA-N
rxn:3:61930:39005:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cnccn2)nn1,POONLYFDDWHDRM-OKCONYPQSA-N
rxn:3:59969:6428:66398,Cn1cc(-c2ccc(-c3cn([C@@H]4C[C@@]5(C(=O)NC(C6C7CC8CC(C7)CC6C8)C6(C)CC6)C[C@@H]45)nn3)s2)cn1,ISEBRHLPKPWVNO-AIMQSIPBSA-N
rxn:3:61523:38974:122523,O=C(NC1(CC2CCC2)CCC(F)(F)CC1)C1(n2cc(-c3cscn3)nn2)CCC1,ATJSXLUEGXXNRD-UHFFFAOYSA-N
rxn:3:59937:1299:124312,Cc1cc(-c2cn(C3CCC4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)CC34)nn2)nn1C,YMPKKRAAEAKONO-UHFFFAOYSA-N
rxn:3:59969:24164:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccn(C)n5)nn4)[C@@H]2C3)C2CCCC2)cc1,QUDOBCIZWPFVGK-WAWRQRDESA-N
rxn:3:61930:39443:90258,CCC1CCC2(CC1)CC2NC(=O)[C@@H](CCSC)n1cc(-c2ccns2)nn1,BAKUSZKUYIWJFR-CSBFSUCQSA-N
rxn:3:59969:22934:104466,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CC6)cc5)C5(C)CC5)C[C@@H]34)nn2)c1,GBNMDCCSHHJCTF-TUJDRUEBSA-N
rxn:3:40057:6354:66398,Cc1nc(-c2cn(CC=Cc3ccc(C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)o3)nn2)ccc1F,YSNOEOITLFKADR-UHFFFAOYSA-N
rxn:3:59969:24164:112320,CCC(C)c1ccc(C(C)(CC)NC(=O)[C@@]23C[C@@H](n4cc(-c5ccn(C)n5)nn4)[C@@H]2C3)cc1,VVRUPFKBVRQQNY-OAJWTREVSA-N
rxn:3:59969:35036:127567,Cc1ccc(C)c(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccncc5)nn4)[C@@H]2C3)C2CC3CCC2C3)c1,IIOWVKXOTGSZDE-OQYVHZQKSA-N
rxn:3:59969:31422:124312,Cc1nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)cn1C,YBXXUGCRMUOFMI-NBUFEZRTSA-N
rxn:3:60580:283:140127,C=CC[C@@H](C(=O)N[C@@H](C)C1CCC(C)CC1)n1cc(Cc2cscn2)nn1,GJJXFEXOIMRGFH-WIUGKXBGSA-N
rxn:3:59969:24882:99436,CCCC(C)C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccccn4)nn3)[C@@H]1C2)c1ccc2c(c1)CCC2,RDNILGNRVPUCAT-WAWRQRDESA-N
rxn:3:60580:38974:90804,C=CC[C@@H](C(=O)N[C@H](C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,KWRDOTKTGXZGIL-UUDIZGDISA-N
rxn:3:59969:6419:113039,O=C(NCC(C1CC1)C1C2CC3CC(C2)CC1C3)[C@@]12C[C@@H](n3cc(-c4ccc(-c5ccncc5)s4)nn3)[C@@H]1C2,CUZPOYFTXMINGL-FXKMUXKNSA-N
rxn:3:59937:6385:134595,Cc1nccc(-c2cn(C3CCC4(C(=O)NC(c5ccc6c(c5)CCC6)C5CCCC5)CC34)nn2)n1,OLFBWIDBRCEHMP-UHFFFAOYSA-N
rxn:3:43164:38560:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2ccc(C#CCn3cc(-c4ccc(C#N)cn4)nn3)c(F)c2)c(C(C)C)c1,OWHKICWRTZDYKD-VWLOTQADSA-N
rxn:3:61918:38843:134908,CSCC[C@@H](C(=O)NCC1CC(C)(C)CC(F)(F)C1)n1cc(-c2ccsc2)nn1,JYIYGZVIILZSAM-JRZJBTRGSA-N
rxn:3:59969:28569:124312,CC(C)C(NC(=O)[C@@]12C[C@@H](n3cc(-c4cccc(C5CC5)n4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,RHIOZWYBQRQRHN-AKIQEWDRSA-N
rxn:3:59969:1299:124312,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)nn1C,AQDLIGXLNAEIGK-NBUFEZRTSA-N
rxn:3:59969:6354:124312,Cc1nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)ccc1F,SJORLYTXDMOHQM-CJBZBYTGSA-N
rxn:3:62154:7707:122523,Cc1cnc(-c2cn([C@@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)s1,ZZNNNTWWCZFZAV-AWEZNQCLSA-N
rxn:3:60580:38974:86076,C=CC[C@@H](C(=O)NCC1(C)CC(C)(C)CC(F)(F)C1)n1cc(-c2cscn2)nn1,CMEPAQBGHJRRLU-UCFFOFKASA-N
rxn:3:59969:9202:91132,Cc1cccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)n1,KENUVQBDJNUKPR-UCCWGALOSA-N
rxn:3:61930:29088:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2csc(C)n2)nn1,KCFWAIGATHEDEE-MRXNPFEDSA-N
rxn:3:60580:38974:77799,C=CC[C@@H](C(=O)NC(C)C1CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,QWXQIUOLQQHIDV-IBYPIGCZSA-N
rxn:3:59969:22938:108302,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(OC(C)(C)C)cc5)C5CC5)C[C@@H]34)nn2)c1,JFEXZDQBZDJFOI-PQOWZJEGSA-N
rxn:3:59969:14753:112320,CCC(C)c1ccc(C(C)(CC)NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(F)n(C)n5)nn4)[C@@H]2C3)cc1,NRFIJIJUKJDUEK-INBTWOAASA-N
rxn:3:59969:6996:124312,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)nc(C)n1,RCSZHWJNYLZIRD-LOVKFMPRSA-N
rxn:3:60580:38974:104226,C=CC[C@@H](C(=O)NCC(C)(C)CCC1CC1)n1cc(-c2cscn2)nn1,VHKGAUYVKPMIFG-KRWDZBQOSA-N
rxn:3:59937:6425:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)C23CCC(n4cc(-c5ccc(-c6ccnn6C)s5)nn4)C2C3)c(C(C)C)c1,IRTHSMMTYGFMIY-GVAMQIDUSA-N
rxn:3:59937:6420:141603,Cc1ccccc1C1(NC(=O)C23CCC(n4cc(-c5ccc(-c6cncnc6)s5)nn4)C2C3)CC2CC1C1CCCC21,ZJNKLSHHGJEKAT-UHFFFAOYSA-N
rxn:3:60582:38974:76321,C=CC[C@H](C(=O)NC(C)C1CCCCCCC1)n1cc(-c2cscn2)nn1,ZFEOPKUNEUTKEE-XCWJXAQQSA-N
rxn:3:59937:38205:95143,CCC(NC(=O)C12CCC(n3cc(-c4ccc(C)cn4)nn3)C1C2)c1ccc(C2CCC2)cc1,RZVRDWWUNDXZDC-UHFFFAOYSA-N
rxn:3:59969:22935:115833,Cc1cnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C5CC5)C[C@@H]34)nn2)cc1C,WWHREWSLIXDDDX-RJTVTVFQSA-N
rxn:3:61930:7664:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ncncc2F)nn1,XQJVZTRFKPLZBW-BQFJRXQKSA-N
rxn:3:59446:31365:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@@H](n2cc(-c3cc(C)nc(F)c3)nn2)C1,SRHBYCKXSPNAKP-XLTAEUNVSA-N
rxn:3:48016:38974:75114,O=C(NCC1C2C3CC4C5CC(C42)C1C53)C(c1csc2ccccc12)n1cc(-c2cscn2)nn1,LYRAGTWGGWIMAD-UHFFFAOYSA-N
rxn:3:62154:31474:75114,Cc1scnc1-c1cn([C@@H](C)C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,BVQWNVFGUIILEG-QQIHECINSA-N
rxn:3:43164:2801:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2ccc(C#CCn3cc(Cc4cnn(C)c4)nn3)c(F)c2)c(C(C)C)c1,PJSMMCRJFQAALT-RUZDIDTESA-N
rxn:3:53635:5970:122523,Cn1cc(-c2ccc(-c3cn(CCC4C(c5cscc5C(=O)NC5(CC6CCC6)CCC(F)(F)CC5)C4(F)F)nn3)cc2)cn1,CTBHCXAQZFFUDT-UHFFFAOYSA-N
rxn:3:59969:3295:127919,CCn1cnc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)(C)C)cc5)C5CCC5)C[C@@H]34)nn2)c1,ZEVWGECNANNXET-NICBNDDISA-N
rxn:3:60582:38974:86610,C=CC[C@H](C(=O)NCC1CCCC(C)(C)CC1)n1cc(-c2cscn2)nn1,SASQOBITRSAWKB-KPMSDPLLSA-N
rxn:3:60580:39395:134272,C=CC[C@@H](C(=O)NCC1CCCC(CC)CC1)n1cc(-c2cncs2)nn1,SHJKIQGVCHFKMN-HTWSVDAQSA-N
rxn:3:59969:24164:77060,CCC(C)[C@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccn(C)n4)nn3)[C@@H]1C2)c1ccc(C(C)(C)C)cc1,XYXKLWDIQUCKPK-SVSZAZLBSA-N
rxn:3:59937:465:134595,Cc1ccnc(-c2cn(C3CCC4(C(=O)NC(c5ccc6c(c5)CCC6)C5CCCC5)CC34)nn2)c1,FOINCBZCXMLQCO-UHFFFAOYSA-N
rxn:3:49499:6425:69447,CSCC(NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc(-c4ccnn4C)s3)nn2)C1)C1C2CC3CC(C2)CC1C3,JDYBKVLGUSJFHW-KZSOZGHUSA-N
rxn:3:60582:38974:92353,C=CC[C@H](C(=O)NCCC1CCC(C)(C)C1C)n1cc(-c2cscn2)nn1,YWRVGWSTLZDGOG-JTTJXQCZSA-N
rxn:3:59969:22934:131653,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)c1,WOIMZTOIAPKCLT-PGRWELTGSA-N
rxn:3:60582:38974:112791,C=CC[C@H](C(=O)NC(C)(C)CC1CCCCC1)n1cc(-c2cscn2)nn1,GRRCRQRIRJSYRD-GOSISDBHSA-N
rxn:3:59969:1332:91132,Cc1ncc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)cn1,QHYXCDMJNRBZSB-IZIDUINSSA-N
rxn:3:62284:38974:75114,CC(C)C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,KMYGDXMBPGWNEH-YNOPKWGLSA-N
rxn:3:61918:38974:75807,CSCC[C@@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cscn2)nn1,SFBYELMXMCKIQS-BHWOMJMDSA-N
rxn:3:59969:6420:139645,CC1CC(OCC(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccc(-c6cncnc6)s5)nn4)[C@@H]2C3)C(C)(C)C)CC(C)(C)C1,MPEMTCMBZZXIDU-WPMMTVPGSA-N
rxn:3:60582:38974:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cscn2)nn1,DQJJKDXQJODRGD-QGZVFWFLSA-N
rxn:3:61918:38974:106100,CSCC[C@@H](C(=O)NCC12CC3CC1C2C3)n1cc(-c2cscn2)nn1,VJGROZSPMRBRGS-CYPWDGBBSA-N
rxn:3:49499:24882:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@H](Cn2cc(-c3ccccn3)nn2)C1,IUPWNMKDHAJUHL-OQEYOISXSA-N
rxn:3:59969:22934:94419,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(C)c5ccc(C6CCCCC6)cc5)C[C@@H]34)nn2)c1,CUVVZWLRISTRGD-MVKSDAFFSA-N
rxn:3:59446:6441:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(-c4cncn4C)s3)nn2)C1,XUMYPNSVDYJVTJ-OCIHKOAQSA-N
rxn:3:59937:38326:95143,CCC(NC(=O)C12CCC(n3cc(-c4ccnc(C)c4)nn3)C1C2)c1ccc(C2CCC2)cc1,LOGKXRQBCLCSOQ-UHFFFAOYSA-N
rxn:3:60580:38974:95862,C=CC[C@@H](C(=O)N[C@@H](C)C1CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,QWXQIUOLQQHIDV-KSSFIOAISA-N
rxn:3:59937:38205:134595,Cc1ccc(-c2cn(C3CCC4(C(=O)NC(c5ccc6c(c5)CCC6)C5CCCC5)CC34)nn2)nc1,QULJWIRRXCUNTQ-UHFFFAOYSA-N
rxn:3:61929:31474:75114,Cc1scnc1-c1cn([C@H](C)C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,BVQWNVFGUIILEG-BGDIERTOSA-N
rxn:5:198405:228407:227732,COc1ccc(F)c(F)c1-c1coc2ccnc(-c3cn(-c4cncs4)nc3C)c12,VZXRFTFHSBNMLP-UHFFFAOYSA-N
rxn:5:195451:226159:229013,CC(=O)c1ccnc(-c2cccc(N3CCCCC3)c2)c1-c1sccc1C1CC1,KLHYTEASDJDUJV-UHFFFAOYSA-N
rxn:5:195450:228623:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1sccc1C1CCC1,FAAVLUSUBGPZHQ-UHFFFAOYSA-N
rxn:5:198245:228623:226366,Cc1nccc(-c2ccnc(N3CCCCC3)c2)c1-c1sccc1C1CCC1,YBUKCOJVUGWKQA-UHFFFAOYSA-N
rxn:5:198245:229239:227396,CSc1ccsc1-c1c(-c2ccnc(-c3cccs3)c2)ccnc1C,AZHBTAOPCJZMMX-UHFFFAOYSA-N
rxn:5:198443:228623:228714,Cc1cc(C#N)ncc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,JVUGBNOMZPXFAL-UHFFFAOYSA-N
rxn:5:198443:228623:228709,Cc1cc(-c2ccnc3scc(-c4sccc4C4CCC4)c23)cc(C#N)n1,ZQCGQGXZXDMBNE-UHFFFAOYSA-N
rxn:5:195451:225472:227113,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1cc(C2CC2)c(F)cc1C,VDURQGIOKMILHU-UHFFFAOYSA-N
rxn:5:198248:227293:228020,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1c(F)cccc1C1CC1,QRFRDOVLWMKVHB-UHFFFAOYSA-N
rxn:5:198405:228435:227732,CSc1ccc(F)c(F)c1-c1coc2ccnc(-c3cn(-c4cncs4)nc3C)c12,HPXUDPYJIPQOAH-UHFFFAOYSA-N
rxn:5:195450:229013:225640,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3C)c2)c1-c1sccc1C1CC1,ROAOAEKDSAQLCL-UHFFFAOYSA-N
rxn:5:198248:225472:229239,CSc1ccsc1-c1c(-c2cccc(N3CCCCC3C)c2)ccnc1C,GQOFDSFABIVYFC-UHFFFAOYSA-N
rxn:5:198248:228117:227034,Cc1nccc(-c2cncc(OC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,YUBDYNHXSWGYFX-UHFFFAOYSA-N
rxn:5:198405:229203:227443,CCc1ccsc1-c1coc2ccnc(-c3cncc(-c4ccsc4)c3)c12,YCPGIXJKPDEESF-UHFFFAOYSA-N
rxn:5:195451:225472:229013,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1sccc1C1CC1,PEPFTQZZNQYIKI-UHFFFAOYSA-N
rxn:5:198443:229013:228757,COc1cnc(C)cc1-c1ccnc2scc(-c3sccc3C3CC3)c12,FPYRLUMNGGIAQP-UHFFFAOYSA-N
rxn:5:198245:228261:225655,CSc1ccc(F)c(C)c1-c1c(-c2cncc(N3CCC(C)CC3)c2)ccnc1C,TZPGJKUOBUWGKJ-UHFFFAOYSA-N
rxn:5:198443:228623:229303,c1cnc(-c2ccnc3scc(-c4sccc4C4CCC4)c23)nc1,BVEJUDOKOPRVOF-UHFFFAOYSA-N
rxn:5:195450:228623:225640,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3C)c2)c1-c1sccc1C1CCC1,RBOVMUIGQMANGR-UHFFFAOYSA-N
rxn:5:198245:228623:227293,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1sccc1C1CCC1,BWVGWDQYHKJQKP-UHFFFAOYSA-N
rxn:5:198248:227293:227034,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1c(C#N)cccc1C1CC1,HWHFIEDUUSFXSF-UHFFFAOYSA-N
rxn:5:198245:228631:225652,Cc1nccc(-c2cncc(N3CCCC(C)C3)c2)c1-c1ccsc1C1CCC1,NYFANAIVQVEHKK-UHFFFAOYSA-N
rxn:5:198443:227429:229204,CCc1sccc1-c1ccnc2scc(-c3cncc(-c4cccs4)c3)c12,MYPLOPXFLDAJFO-UHFFFAOYSA-N
rxn:5:198443:228623:229059,N#Cc1ccncc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,MLZUAVWKKQFZDD-UHFFFAOYSA-N
rxn:5:195450:229012:226366,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3)c2)c1-c1sccc1C(C)C,JFJRYEXSQAZOOJ-UHFFFAOYSA-N
rxn:5:198248:225807:229239,COc1cc(-c2cncs2)cc(-c2ccnc(C)c2-c2sccc2SC)c1,YDUHZOLFDLNXTC-UHFFFAOYSA-N
rxn:5:198444:227429:229203,CCc1ccsc1-c1ccnc2occ(-c3cncc(-c4cccs4)c3)c12,ZSEBQHMFWPUVIT-UHFFFAOYSA-N
rxn:5:198248:227425:229239,CSc1ccsc1-c1c(-c2cccc(-c3cncs3)c2)ccnc1C,YKLXAXKFODOCGR-UHFFFAOYSA-N
rxn:5:198245:228623:227651,Cc1nccc(-c2cncc(-c3nccs3)c2)c1-c1sccc1C1CCC1,FEMHTGSFJMTLND-UHFFFAOYSA-N
rxn:5:195451:225472:228631,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1ccsc1C1CCC1,NJMHABHGNBMRBL-UHFFFAOYSA-N
rxn:5:198245:228631:225656,Cc1nccc(-c2cncc(N3CCCCC3C)c2)c1-c1ccsc1C1CCC1,AWLLVKOPAVICSL-UHFFFAOYSA-N
rxn:5:198245:227034:222994,Cc1nccc(-c2cccc(N3CCC(O)CC3)c2)c1-c1c(C#N)cccc1C1CC1,JFIJSXRUBQJPKG-UHFFFAOYSA-N
rxn:5:198443:228623:228999,C#Cc1cncc(-c2ccnc3scc(-c4sccc4C4CCC4)c23)c1,VXHDPIOHXMIBOW-UHFFFAOYSA-N
rxn:5:195450:229013:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1sccc1C1CC1,WULJNFMBJNFOBQ-UHFFFAOYSA-N
rxn:5:198248:225464:227034,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1c(C#N)cccc1C1CC1,QODCCOAHYXWGFX-UHFFFAOYSA-N
rxn:5:198444:226680:229016,Fc1cnc(-n2cccc2)cc1-c1coc2nccc(-c3ccsc3C3CC3)c12,JTNBYMZKWFOOHK-UHFFFAOYSA-N
rxn:5:198443:227420:229013,c1cc(-c2ncco2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,AKCIQHFIWFYCBD-UHFFFAOYSA-N
rxn:5:198248:223143:227034,Cc1nccc(-c2cccc(N3CCC(O)C3)c2)c1-c1c(C#N)cccc1C1CC1,VDZJXDWABUZCLV-UHFFFAOYSA-N
rxn:5:198443:229239:226379,CSc1ccsc1-c1csc2nccc(-c3ccnc(-c4cccnc4)c3)c12,GUTPETIQRDJVSQ-UHFFFAOYSA-N
rxn:5:195450:229012:225472,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1sccc1C(C)C,TUNHMHGQIRCZTM-UHFFFAOYSA-N
rxn:1:50449:31878,COc1ncc(Cl)cc1C1C(Cn2cc(CB3OC(C)(C)C(C)(C)O3)nn2)C1(F)F,LBWPIASLKNBWLV-UHFFFAOYSA-N
rxn:1:42388:23835,NC[C@@H]1CC[C@@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SWEHFQHRAGTDCB-RYUDHWBXSA-N
rxn:1:42379:11738,CC(CCO)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,IRZBXDAVFBPQCS-UHFFFAOYSA-N
rxn:1:59617:23629,CC(c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccsc2)nn1)n1cc(I)cn1,RTTIPYKBSJUPDU-UHFFFAOYSA-N
rxn:1:55865:31878,CC1(C)OB(Cc2cn(CC3CC3c3c(Cl)cc(N)cc3Cl)nn2)OC1(C)C,PVDPPOGIEIPHHR-UHFFFAOYSA-N
rxn:1:42379:2070,CC1(C(=O)c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CCCN1,MXVHGGHRYQIFGO-UHFFFAOYSA-N
rxn:1:42388:7269,O=C1N[C@H](c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CO1,JOFIQKIQCJSPPH-LBPRGKRZSA-N
rxn:1:50419:31878,CC1(C)OB(Cc2cn(CC3C(c4ccc(N)c(Cl)c4Cl)C3(F)F)nn2)OC1(C)C,ZMJATDTVYCIYOB-UHFFFAOYSA-N
rxn:1:50416:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(Cl)c(N)cc4Cl)C3(F)F)nn2)OC1(C)C,WLTVOLLNBYCLPR-UHFFFAOYSA-N
rxn:1:42388:15037,O=c1cc(I)n(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)[nH]1,PPFGPEVCTGAVQJ-UHFFFAOYSA-N
rxn:1:59602:17601,Cn1nc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(C#N)cc3)nn2)cc1C1CC1,CAWJWUCWVSYMIW-UHFFFAOYSA-N
rxn:1:42119:38323,OC[C@@H]1C[C@@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2)nn1,JVJKRNCGGCSJOC-FZMZJTMJSA-N
rxn:1:42379:3211,CC(C(=O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1)C1CNC1,XGZCRDZKGZBYPG-UHFFFAOYSA-N
rxn:1:59617:28417,CC(I)Cc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccsc2)nn1,SPDGBECRKGFVHF-UHFFFAOYSA-N
rxn:1:42377:1369,O=c1cnc(-c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)c[nH]1,KANOIUVJAXQADF-UHFFFAOYSA-N
rxn:1:42377:3615,Cc1c(Br)cc(C=O)n1Cc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,OPQLYAQWBCRHBU-UHFFFAOYSA-N
rxn:1:50420:31878,CC1(C)OB(Cc2cn(CC3C(c4ccc(N)c(F)c4Cl)C3(F)F)nn2)OC1(C)C,OUXWNJCEEFBUJD-UHFFFAOYSA-N
rxn:1:59609:18723,Cc1cnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Cl)cc3)nn2)cc1C1CC1,TUVGUPVQRAXKTP-UHFFFAOYSA-N
rxn:1:57528:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(CCCc2cc(CO)ccn2)nn1,KWBLNPBZTXPSTH-UHFFFAOYSA-N
rxn:1:55864:31878,CC1(C)OB(Cc2cn(CC3CC3c3cc(F)c(N)cc3Cl)nn2)OC1(C)C,OYSXRIHRJJAWJE-UHFFFAOYSA-N
rxn:1:44242:8782,OCCc1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,OXTCWIHIGPZDRY-UHFFFAOYSA-N
rxn:1:43662:28151,C[C@@H](O)c1cn(CC#Cc2cc(Cl)cc(Br)c2)nn1,ZKLPHCXSNDBQSL-SECBINFHSA-N
rxn:1:42388:7799,OC1(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CC(F)(F)C1,DJKCHCGFASXEHL-UHFFFAOYSA-N
rxn:1:59588:9305,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(F)ccc3F)nn2)C(F)(F)F)OC1(C)C,PIPIWAKATGRDSR-UHFFFAOYSA-N
rxn:1:42390:11792,OC1CC(c2cn(CC#Cc3cc(F)c(Cl)c(Cl)c3)nn2)C1,ZDIZMSUDXCDJPJ-UHFFFAOYSA-N
rxn:1:42119:1369,O=c1cnc(-c2cn(CC#Cc3cc(Cl)cc(Cl)c3)nn2)c[nH]1,DMULZNPNXPOOSU-UHFFFAOYSA-N
rxn:1:42388:31322,CC1(O)CC(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)C1,QDHMQYLMLMBBLG-UHFFFAOYSA-N
rxn:1:50418:31878,CC1(C)OB(Cc2cn(CC3C(c4c(Cl)cc(N)cc4Cl)C3(F)F)nn2)OC1(C)C,AWJISFWMBQJCGC-UHFFFAOYSA-N
rxn:1:59587:39748,CC1(C)OB(C(F)=C(Cn2cc(C=CCO)nn2)c2ccc(O)cc2)OC1(C)C,DYPVKEPHFFLGDV-UHFFFAOYSA-N
rxn:1:42389:39234,OC[C@@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,UJBPJEAXAHOVTM-WDEREUQCSA-N
rxn:1:42388:15030,O=c1cc(Cl)n(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)[nH]1,LVMSMGQVISTAEV-UHFFFAOYSA-N
rxn:1:42109:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4cccc(Cl)c4Cl)nn3)nc2)OC1(C)C,MSCMNVKTZWPEFF-UHFFFAOYSA-N
rxn:1:42388:23883,OC[C@H]1CNC[C@H]1c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,DZACOCIBVUUYPG-VXGBXAGGSA-N
rxn:1:59617:32445,CC1(C)OB(C(F)=C(Cn2cc(-n3cc(Cl)c(Cl)n3)nn2)c2ccsc2)OC1(C)C,PWEFTUCHFUQHLV-UHFFFAOYSA-N
rxn:1:42388:7268,O=C1N[C@@H](c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CO1,JOFIQKIQCJSPPH-GFCCVEGCSA-N
rxn:1:42379:32234,OC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CC2(CC(F)(F)C2)C1,LNJCMEPLGMTBMO-UHFFFAOYSA-N
rxn:1:55863:31878,CC1(C)OB(Cc2cn(CC3CC3c3cc(Cl)c(N)cc3Cl)nn2)OC1(C)C,RNKGMIGDOFGENZ-UHFFFAOYSA-N
rxn:4:178687:227793,O=[N+]([O-])c1cc(-c2c(F)cc(F)cc2OC(F)F)c(F)cc1Cl,JRNYMLGKUPCLBU-UHFFFAOYSA-N
rxn:4:211490:228010,Clc1ccc(C2CC2)c(-c2cncc3[nH]cc(Cl)c23)c1,KYXYUGCRUSIITG-UHFFFAOYSA-N
rxn:4:179197:227793,O=[N+]([O-])c1cc(-c2ccc(OC3CC3)c(Cl)c2)c(F)cc1Cl,GEKOYDVPOQQIMO-UHFFFAOYSA-N
rxn:4:188596:229135,CCOc1c(-c2cc(Cl)ccc2F)cc(Cl)cc1[N+](=O)[O-],WLZUOUXZFRBEGC-UHFFFAOYSA-N
rxn:4:195166:226327,N#CC1(c2ccc(-c3cc(Cl)cc(F)c3[N+](=O)[O-])c(Cl)c2)CC1,OOHJXIQMAJGYLJ-UHFFFAOYSA-N
rxn:4:208147:225605,Cc1cnc(OC2CCCC2)c(-c2c(Cl)cncc2[N+](=O)[O-])c1,LGVVEULINOHROM-UHFFFAOYSA-N
rxn:4:211527:227369,Fc1ccc(OC2CC2)c(-c2c[nH]c3cncc(Cl)c23)c1,TVTZJZMXBNNODZ-UHFFFAOYSA-N
rxn:4:208157:226655,O=[N+]([O-])c1ccnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,WPHNBVVKDSCESE-UHFFFAOYSA-N
rxn:4:211527:226141,Clc1cncc2[nH]cc(-c3ccccc3OC3CCCC3)c12,HTRHOXWHHYRHHD-UHFFFAOYSA-N
rxn:4:211527:228020,Fc1cccc(C2CC2)c1-c1c[nH]c2cncc(Cl)c12,XFLFNYOKXIJENS-UHFFFAOYSA-N
rxn:4:211527:228631,Clc1cncc2[nH]cc(-c3ccsc3C3CCC3)c12,SNIMBBNBLLJFQC-UHFFFAOYSA-N
rxn:4:208147:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(Cl)cncc1[N+](=O)[O-],SGFQEUGGJBKBFV-UHFFFAOYSA-N
rxn:4:220837:228022,CC(C)c1ccc(Cl)cc1-c1c[nH]c2ncnc(C#N)c12,DVPJETYLHMXVTE-UHFFFAOYSA-N
rxn:4:211527:227914,CC(C)Oc1ccccc1-c1c[nH]c2cncc(Cl)c12,FKTZKQXYJZIZSD-UHFFFAOYSA-N
rxn:4:188598:228956,CCOc1c(-c2cc(F)c(Cl)cc2F)cc(F)cc1[N+](=O)[O-],YQZBBILNVUPJCN-UHFFFAOYSA-N
rxn:4:211527:226601,CC(C)Oc1ccc(F)c(F)c1-c1c[nH]c2cncc(Cl)c12,CZGFIRPLPDSYSW-UHFFFAOYSA-N
rxn:4:208147:226655,O=[N+]([O-])c1cncc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,OCEZKKJITAZHCS-UHFFFAOYSA-N
rxn:4:191986:228951,CCc1ccc(-c2ccc(Cl)c(F)c2F)cc1[N+](=O)[O-],ZIMMBCYAMXOWAM-UHFFFAOYSA-N
rxn:4:211527:229013,Clc1cncc2[nH]cc(-c3sccc3C3CC3)c12,XVVBNMGKQIVRMT-UHFFFAOYSA-N
rxn:4:211527:227009,CCC(C)Oc1ccccc1-c1c[nH]c2cncc(Cl)c12,KPHMUQBEUTWHOS-UHFFFAOYSA-N
rxn:4:191767:228837,COc1ccc(-c2ccc(C)c(Cl)c2F)c(Cl)c1[N+](=O)[O-],SFKKHSVVIDNYLT-UHFFFAOYSA-N
rxn:4:188595:228951,CCOc1c(Cl)cc(-c2ccc(Cl)c(F)c2F)cc1[N+](=O)[O-],GKNYXBMDIVLDMO-UHFFFAOYSA-N
rxn:4:195161:227721,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)cc(OC(F)F)c2)c1,BBFYEODYVCBIDK-UHFFFAOYSA-N
rxn:4:211490:228007,Fc1ccc(C2CC2)c(-c2cncc3[nH]cc(Cl)c23)c1,NJJFJDYUZQKEKC-UHFFFAOYSA-N
rxn:4:180978:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(Cl)cc([B-](F)(F)F)c2)c1F,YURJQEYBNGMLKO-UHFFFAOYSA-N
rxn:4:195161:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc([N+](=O)[O-])cc(Cl)c2F)c1,CITZGHNBLUFDJX-UHFFFAOYSA-N
rxn:4:188595:229131,CCOc1c(Cl)cc(-c2ccc(F)cc2F)cc1[N+](=O)[O-],WHWIQUPNTHZURN-UHFFFAOYSA-N
rxn:4:188535:228960,CCOc1cc([N+](=O)[O-])ccc1-c1cc(Cl)cc(F)c1F,MPRSAWRTVXEGQW-UHFFFAOYSA-N
rxn:4:211527:227331,CC(C)Oc1cccc(F)c1-c1c[nH]c2cncc(Cl)c12,MREYRZPQZZBKFD-UHFFFAOYSA-N
rxn:4:211527:227000,Clc1cncc2[nH]cc(-c3ccccc3OCC3CC3)c12,ABTOPIUXOZMRSG-UHFFFAOYSA-N
rxn:4:195161:228448,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C(F)F)cc2Cl)c1,GPMXQJAJOGQOTL-UHFFFAOYSA-N
rxn:4:195166:226249,CCCCOc1cc(Cl)cc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])c1,DYBKSBPNIRPOSL-UHFFFAOYSA-N
rxn:4:211527:227886,CCCOc1ccccc1-c1c[nH]c2cncc(Cl)c12,FWKMJTJNFFIVET-UHFFFAOYSA-N
rxn:4:211527:225605,Cc1cnc(OC2CCCC2)c(-c2c[nH]c3cncc(Cl)c23)c1,JISIVJZDFNCYCK-UHFFFAOYSA-N
rxn:4:180978:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cc(Cl)cc([B-](F)(F)F)c2)c1,PMQCGOOOMNSMPL-UHFFFAOYSA-N
rxn:4:206887:228749,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)ccc2F)n1,IXTHYMFTEUVKQW-UHFFFAOYSA-N
rxn:4:188625:228942,CCOc1cc(F)cc(-c2c(F)cc(Cl)cc2F)c1[N+](=O)[O-],DOFVWGULAWCSTK-UHFFFAOYSA-N
rxn:4:211527:226311,CCCOc1ccc(C)c(F)c1-c1c[nH]c2cncc(Cl)c12,KKVVYVKWAQPUHJ-UHFFFAOYSA-N
rxn:4:211490:228011,Clc1cccc(C2CC2)c1-c1cncc2[nH]cc(Cl)c12,RNXDGHLLMOYIIU-UHFFFAOYSA-N
rxn:4:206887:226337,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C3CC3)cc(C#N)c2Cl)n1,USDMKQGOCQWEET-UHFFFAOYSA-N
rxn:4:178817:227787,CC(=O)Oc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1Cl,PRCVWRSJSOREQZ-UHFFFAOYSA-N
rxn:2:152339:134328,CCc1ccnc(-n2nc(C)c(CC)c2NC(CC)c2scnc2C)c1,SPWJXWRXYAIAFW-UHFFFAOYSA-N
rxn:2:151276:93598,C=C=Cc1cnc(C(C)Nc2c(CC)c(C)nn2-c2cccc(CC)n2)s1,RIUARYNDZLWDOX-UHFFFAOYSA-N
rxn:2:162180:111869,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nccc3c2cnn3C)n1,HHLUXJFBFPXAKK-UHFFFAOYSA-N
rxn:2:166024:94410,Cc1ccsc1-c1nnc2cnc(NC(C)c3cnc(-c4ccsc4)s3)cn12,XYVPSZOERMNTGV-UHFFFAOYSA-N
rxn:2:166024:86666,Cc1ccsc1-c1nnc2cnc(NC(c3c[nH]c4ncccc34)C3CC3)cn12,JKVSXISFWTXQEK-UHFFFAOYSA-N
rxn:2:161271:164917,Cc1cccc(-c2cnn3c(NC(c4cccc5ncn(C6CC6)c45)C(C)C)ncnc23)c1C,YLXGJUZDUXNPLC-UHFFFAOYSA-N
rxn:2:86539:164917,CC(C)c1nc(-c2nonc2NC(c2cccc3ncn(C4CC4)c23)C(C)C)no1,FEIOWUBSPYMLJA-UHFFFAOYSA-N
rxn:2:131591:164917,CCn1ccnc1-c1nsnc1NC(c1cccc2ncn(C3CC3)c12)C(C)C,ZKTGHMFWNIBNQJ-UHFFFAOYSA-N
rxn:2:149869:134328,CCC(Nc1c(C2CCC2)c(C)nn1-c1ccc(C)cn1)c1scnc1C,WSKHVSOVYRKFLH-UHFFFAOYSA-N
rxn:2:157519:98867,CCc1c(C)nn(-c2cccc(C)n2)c1NC(C)c1c(C)nn2cc(C)sc12,NZCLYGGUZNSJJF-UHFFFAOYSA-N
rxn:2:143752:134328,CCC(Nc1c(C(C)C)c(C)nn1-c1cc(C)ccn1)c1scnc1C,DUEBRPBVALHQCY-UHFFFAOYSA-N
rxn:2:131584:170532,Cc1ccc(-c2sccc2C)c(C(C)Nc2cn(C3CCCC3)c(=O)[nH]c2=O)c1,JXOZMWYKQBBRHU-UHFFFAOYSA-N
rxn:2:152711:134328,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(CC)c1scnc1C,MYYBVZJLCXXIRE-UHFFFAOYSA-N
rxn:2:127492:114814,c1csc(C(Nc2ncc3ncn(C4CCCC4)c3n2)c2nccs2)c1,LYMMOALCTARRKP-UHFFFAOYSA-N
rxn:2:124592:164917,CCn1cnnc1-c1nonc1NC(c1cccc2ncn(C3CC3)c12)C(C)C,RTRURNBOXAQQGX-UHFFFAOYSA-N
rxn:2:172907:164917,CC(C)C(Nc1nonc1-c1nnc(-c2c[nH]cn2)o1)c1cccc2ncn(C3CC3)c12,OGLPZOBVPOFIAY-UHFFFAOYSA-N
rxn:2:87867:164917,Cc1csc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c1-c1nonc1C,XLTGUJGAOVYJJK-UHFFFAOYSA-N
rxn:2:157556:69949,Cc1ccc(-n2nc3c(c2NC(C)c2sc(-c4ncccn4)nc2C)C(C)CC3)nc1,HCIGOZLDMKEORM-UHFFFAOYSA-N
rxn:2:151276:134328,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2scnc2C)n1,ZGDMJVWYXCZUDK-UHFFFAOYSA-N
rxn:2:159381:99165,Cc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)nc1,ONAJFSBEYDRURP-UHFFFAOYSA-N
rxn:2:166024:134372,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3cccnc3)cn12,CRGBOTWEYZKJDK-UHFFFAOYSA-N
rxn:2:166301:119978,COc1nccc2[nH]nc(C(C)Nc3nn4c(-c5cccs5)nnc4s3)c12,JBVSRBUMWNEWQD-UHFFFAOYSA-N
rxn:2:157094:134328,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(CC)c2scnc2C)c1,VDOOQPLWBBHZMC-UHFFFAOYSA-N
rxn:2:127492:161457,COc1ncccc1-c1ccsc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,LNWQDFIXIMKTTF-UHFFFAOYSA-N
rxn:2:166024:157955,Cc1cccc(-c2ccsc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)n1,ZNRONWWUDSOOKU-UHFFFAOYSA-N
rxn:2:166024:80441,Cc1nc(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)cs1,JQEPILQVCZDQLH-UHFFFAOYSA-N
rxn:2:107955:71515,CC(Nc1ncc2nnn(C3CCCC3)c2n1)c1sccc1-c1cccs1,YQAXAAXAWCNBAO-UHFFFAOYSA-N
rxn:2:102494:164917,Cc1nnc(-c2cccs2)c(NC(c2cccc3ncn(C4CC4)c23)C(C)C)n1,TWMZDXJWNACFKM-UHFFFAOYSA-N
rxn:2:165596:134328,CCC(Nc1c(C2(C)CC2)c(C)nn1-c1cc(C)ccn1)c1scnc1C,IXJCSMOFMIUNFT-UHFFFAOYSA-N
rxn:2:149469:123047,COc1ccnc2c(C(C)Nc3c(C4CCC4)c(C)nn3-c3ccccn3)c[nH]c12,OVCUKZZBJPWYOO-UHFFFAOYSA-N
rxn:2:166024:164950,Cc1ccccc1-c1ccccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,PTPQCZXQUKCLAP-UHFFFAOYSA-N
rxn:2:163464:69949,Cc1nc(-c2ncccn2)sc1C(C)Nc1c(C2(C)CC2)c(C)nn1-c1ccccn1,IBPWLRCZPOGDAD-UHFFFAOYSA-N
rxn:2:107397:138486,CC(Nc1ccc(=O)n(C2CCCC2)c1)c1sccc1-c1cscn1,XUKOPGDMQGIADY-UHFFFAOYSA-N
rxn:2:120132:107492,c1coc(C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2cccs2)c1,XGCLRAULJLOZCF-UHFFFAOYSA-N
rxn:2:166024:173113,Cc1ccsc1-c1nnc2cnc(NC(C)c3sccc3-c3nc(C(C)(C)C)cs3)cn12,SRXRPJKBSLOMEP-UHFFFAOYSA-N
rxn:2:166024:83243,Cc1ccsc1-c1nnc2cnc(NC3CC(C)Sc4sccc43)cn12,VQPWCLOKRRNFHY-UHFFFAOYSA-N
rxn:2:172738:164917,CC(C)C(Nc1nonc1-c1nnc(-c2cnccn2)o1)c1cccc2ncn(C3CC3)c12,DTAUYZXGLYPQOR-UHFFFAOYSA-N
rxn:2:83566:130912,CCC(CC)c1nnc2cnc(NC(C)c3sccc3-c3nc(C)cs3)cn12,OGCCZCLCYZTKCQ-UHFFFAOYSA-N
rxn:2:152182:116292,Cc1ccnc(-n2nc3c(c2NC(C)c2sc(-c4cnccn4)nc2C)C(C)CC3)c1,SWYNAFCFKOPYBV-UHFFFAOYSA-N
rxn:5:198444:227056:223232,COc1cccc(C2CC2)c1-c1coc2nccc(-c3cccc(-c4cc[nH]n4)c3)c12,CFQSZWVHCIFJFO-UHFFFAOYSA-N
rxn:5:198248:225472:227331,Cc1nccc(-c2cccc(N3CCCCC3C)c2)c1-c1c(F)cccc1OC(C)C,QCOUSNDZJOJVPF-UHFFFAOYSA-N
rxn:5:198245:228812:227399,CSc1cccc(F)c1-c1c(-c2cccc(-c3nccs3)c2)ccnc1C,YOQSVONLBHTYCD-UHFFFAOYSA-N
rxn:5:198245:229239:227647,CSc1ccsc1-c1c(-c2ccnc(-c3cscn3)c2)ccnc1C,CBJIBMHWZGOTMU-UHFFFAOYSA-N
rxn:5:198443:228623:229161,COc1ncncc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,PXDGUWIWDCXQTA-UHFFFAOYSA-N
rxn:5:198245:227034:228915,COc1cnc(F)c(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)c1,CUKZFGGQZVNJHO-UHFFFAOYSA-N
rxn:5:198444:227034:226645,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(N4CCOCC4)c3)c12,FSGUPLXIFLKXOX-UHFFFAOYSA-N
rxn:5:198248:227905:227034,Cc1nccc(-c2ccnc(CC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,GJFGYUPMQFYWEM-UHFFFAOYSA-N
rxn:5:198405:227034:227637,Cc1nn(-c2ccoc2)cc1-c1nccc2occ(-c3c(C#N)cccc3C3CC3)c12,ALMMUDZBAIVIJD-UHFFFAOYSA-N
rxn:5:198248:227293:228435,CSc1ccc(F)c(F)c1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,VGJBBAVXYOPYLC-UHFFFAOYSA-N
rxn:5:198248:227045:227034,Cc1nccc(-c2cccc(SC(C)(C)C)c2)c1-c1c(C#N)cccc1C1CC1,GLMIGAFNYODDDT-UHFFFAOYSA-N
rxn:5:198248:227651:228435,CSc1ccc(F)c(F)c1-c1c(-c2cncc(-c3nccs3)c2)ccnc1C,CWWSOSRBMCECHA-UHFFFAOYSA-N
rxn:5:198245:228623:227649,Cc1nccc(-c2ccnc(-c3nccs3)c2)c1-c1sccc1C1CCC1,HEWHONVHUCOMEM-UHFFFAOYSA-N
rxn:5:198245:229013:226338,Cc1nccc(-c2ccnc(OC3CCCC3)c2)c1-c1sccc1C1CC1,XTMZDJCRHWGTIJ-UHFFFAOYSA-N
rxn:5:198405:227548:227729,CCOc1ccc(F)c(F)c1-c1coc2ccnc(-c3cn(-c4cscn4)nc3C)c12,ZOUJVTLFLQNQTJ-UHFFFAOYSA-N
rxn:5:198245:227034:227509,Cc1nccc(-c2cnc(F)c(OC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,ZWKSQRKYHPLSML-UHFFFAOYSA-N
rxn:5:198245:228435:227396,CSc1ccc(F)c(F)c1-c1c(-c2ccnc(-c3cccs3)c2)ccnc1C,IHFGOWQFOSOREA-UHFFFAOYSA-N
rxn:5:198443:228623:229244,Cc1nccc(-c2ccnc3scc(-c4sccc4C4CCC4)c23)n1,PTYOPESLSMJQMG-UHFFFAOYSA-N
rxn:5:198444:227034:227300,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(OC4CCC4)c3)c12,QJPVCYPZOZJQRC-UHFFFAOYSA-N
rxn:5:198248:227650:229004,CSc1ccccc1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,FSFQHQMTIYTIEX-UHFFFAOYSA-N
rxn:5:198443:229244:228623,Cc1nccc(-c2csc3nccc(-c4sccc4C4CCC4)c23)n1,UNWFAPBRRVTJRZ-UHFFFAOYSA-N
rxn:5:198443:227133:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cccc(-c4cccs4)c3)c12,LMOBFSCTBLFTDG-UHFFFAOYSA-N
rxn:5:198443:227399:229203,CCc1ccsc1-c1ccnc2scc(-c3cccc(-c4nccs4)c3)c12,QZMGHPZKUASGKU-UHFFFAOYSA-N
rxn:5:198444:227034:226395,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(N4CCCCC4)c3)c12,CDSJVRITABEBDW-UHFFFAOYSA-N
rxn:5:198443:229013:228584,c1cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)cc(C2CC2)n1,RZBHUZWJEFFKMA-UHFFFAOYSA-N
rxn:5:198248:227650:229235,COc1ccsc1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,DFCIVGRDERBIBY-UHFFFAOYSA-N
rxn:5:195450:229012:225455,CC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2C)c1-c1sccc1C(C)C,VCBYXOHQSKZEON-UHFFFAOYSA-N
rxn:5:198248:223054:227034,Cc1nccc(-c2ccc(C(C)N3CCC(O)C3)s2)c1-c1c(C#N)cccc1C1CC1,HMSYUCNHGCBXLG-UHFFFAOYSA-N
rxn:5:198443:228315:229013,CCOc1cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c(F)cn1,AFQFQVNXPQPYGQ-UHFFFAOYSA-N
rxn:5:198443:226680:228020,Fc1cnc(-n2cccc2)cc1-c1csc2nccc(-c3c(F)cccc3C3CC3)c12,KLSXQSLPNPNQHR-UHFFFAOYSA-N
rxn:5:198443:229239:226394,CSc1ccsc1-c1csc2nccc(-c3cncc(-c4ccccn4)c3)c12,RPWPJPXITMXLHV-UHFFFAOYSA-N
rxn:5:198248:225874:227034,Cc1nccc(-c2ccc(F)c(N3CCOCC3)c2)c1-c1c(C#N)cccc1C1CC1,KQNWBBZZWFKABC-UHFFFAOYSA-N
rxn:5:198443:228307:227034,CON(C)c1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)ccn1,KPHQAGOGBKQYPX-UHFFFAOYSA-N
rxn:5:198245:227034:226433,Cc1cc(-c2cncs2)cc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)c1,KLRPCDVQFMTNNM-UHFFFAOYSA-N
rxn:3:61930:1305:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2cc(C)ns2)nn1,QTCIBNWRAAEHKY-OAHLLOKOSA-N
rxn:3:61918:35065:134908,CSCC[C@@H](C(=O)NCC1CC(C)(C)CC(F)(F)C1)n1cc(-c2cccs2)nn1,LJXVBFOKWSIYEC-WMCAAGNKSA-N
rxn:3:59969:9306:134430,CC(C)c1cccc(OCC(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)c5)nn4)[C@@H]2C3)C(C)(C)C)c1,IZJVNVATHMLMTG-WSFLCJAUSA-N
rxn:3:59969:39443:122523,O=C(NC1(CC2CCC2)CCC(F)(F)CC1)[C@@]12C[C@@H](n3cc(-c4ccns4)nn3)[C@@H]1C2,VDBCMAVDGGXUCK-XPIZARPCSA-N
rxn:3:59969:6419:138355,COc1ccc(C)cc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(-c5ccncc5)s4)nn3)[C@@H]1C2)C1CC2CCC1C2,XXEBEEZSPANQDD-AGKBGGKDSA-N
rxn:3:62479:38974:66755,CC(C)C(C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,AKGCHICFMGCIJX-UHFFFAOYSA-N
rxn:3:60588:38974:91744,CC(C)C[C@H](C(=O)NCC12CCC(F)(CC1)CC2)n1cc(-c2cscn2)nn1,GJQWZHZYQVUSAG-QHGAOEGBSA-N
rxn:3:60582:38974:66755,C=CC[C@H](C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,AAEKYUJGXTVESH-LRHAYUFXSA-N
rxn:3:61918:5439:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2csnc2C)nn1,XXYHWNWQZZQGFC-INIZCTEOSA-N
rxn:3:61918:7805:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2csc(CF)n2)nn1,BPRFAWCVAWPOKE-HNNXBMFYSA-N
rxn:3:61930:35065:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccs2)nn1,UONYEHUPYCCDJM-LRYWCEMTSA-N
rxn:3:61918:1305:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2cc(C)ns2)nn1,QTCIBNWRAAEHKY-HNNXBMFYSA-N
rxn:3:61918:38974:95815,CSCC[C@@H](C(=O)NCCC1CC2CCC(C1)C2)n1cc(-c2cscn2)nn1,CBZHNBRMQXENDW-MHLNYNPLSA-N
rxn:3:61918:29088:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2csc(C)n2)nn1,SDJYYLGXKOZTJK-INIZCTEOSA-N
rxn:3:59937:35065:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)C12CCC(n3cc(-c4cccs4)nn3)C1C2,JZPZCTMSGXQAAZ-UHFFFAOYSA-N
rxn:3:61930:32701:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cnc(F)cn2)nn1,CPNMZKZDPLXXIZ-TZHNJBJISA-N
rxn:3:61918:39005:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cnccn2)nn1,POONLYFDDWHDRM-YNOPKWGLSA-N
rxn:3:61918:38974:69696,CSCC[C@@H](C(=O)NC(C)(C)C(F)(F)C1CCCC1)n1cc(-c2cscn2)nn1,UZBUUJHYRSXZSF-INIZCTEOSA-N
rxn:3:56442:14753:138710,CCC(NC(=O)Cc1cc(F)ccc1C1CC1Cn1cc(-c2cc(F)n(C)n2)nn1)C1CC2CCC1C2,XLBYUMDHXLMBIS-UHFFFAOYSA-N
rxn:3:62284:38974:93009,CC(C)C[C@@H](C(=O)NCC1CCCC2(C1)CC2(F)F)n1cc(-c2cscn2)nn1,LOEWPUVWNBENJL-KGYZHSKHSA-N
rxn:3:61930:39101:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccnn2)nn1,LDRHIXKGJMTZAH-OKCONYPQSA-N
rxn:3:61918:38843:107606,CSCC[C@@H](C(=O)NCC(C)(C)C1CCC(F)(F)C1)n1cc(-c2ccsc2)nn1,PXYVHSAMTZPIGS-LWKPJOBUSA-N
rxn:3:59937:7694:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CCC(n3cc(-c4nc(C)cnc4C)nn3)C1C2,ZGCKQQZNDBWSIN-UHFFFAOYSA-N
rxn:3:60582:38974:94986,C=CC[C@H](C(=O)NCC1CC2(C1)C(F)(F)C21CC1)n1cc(-c2cscn2)nn1,RGFKEVOQSQQEOO-HBSPSFQMSA-N
rxn:3:62550:5970:69103,Cn1cc(-c2ccc(-c3cn(C[C@@H]4CC[C@H]4C(=O)NC4(C5CC6CCC5C6)CC4)nn3)cc2)cn1,QUYYUKVQYKPSII-WAXURIDHSA-N
rxn:3:59969:35036:109936,O=C(NC(c1ccc2c(c1)COC2)C1CCCCCC1)[C@@]12C[C@@H](n3cc(-c4ccncc4)nn3)[C@@H]1C2,YEPDIZBXBAYPBE-YSLKXMAESA-N
rxn:3:59937:5462:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CCC(n3cc(-c4nc(C)cc(C)n4)nn3)C1C2,JPOMXLOAUXRNBY-UHFFFAOYSA-N
rxn:3:59446:6428:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(-c4cnn(C)c4)s3)nn2)C1,NQVWETRVLMRHPT-LBLWNUDTSA-N
rxn:3:60588:38974:71785,CC(C)C[C@H](C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21)n1cc(-c2cscn2)nn1,HPEDPVVELBUHJJ-CYJAXWMASA-N
rxn:3:61929:38764:122523,Cc1csc(-c2cn([C@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)n1,HSTPMBRLCOJXCH-CQSZACIVSA-N
rxn:3:59969:24164:84363,CC(C)c1ccc(C2(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccn(C)n6)nn5)[C@@H]3C4)CCCCCC2)cc1,LGZXDGDJYDOGQU-RWUBSVTLSA-N
rxn:3:59969:6439:69447,CSCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(-c5cnn(C)c5)cs4)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,NNJRFGUYKFCHJP-KXHRXJAGSA-N
rxn:3:60054:39443:119221,Cc1cc(C)cc(C2(NC(=O)C34CC(Cn5cc(-c6ccns6)nn5)(C3)C4)CCCCCC2)c1,LYJZKJIRJKXFDL-UHFFFAOYSA-N
rxn:3:49499:6388:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc4nccn4n3)nn2)C1,ZXNZIPNRFNAOBN-DVCHPTAKSA-N
rxn:3:49499:2199:129022,Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)nn1,KFYRUPHOUANRGD-RKTRBERCSA-N
rxn:3:59446:35036:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@@H](n2cc(-c3ccncc3)nn2)C1,MKCLVHKEHAQWQF-OABUSYJYSA-N
rxn:3:59937:24882:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)C12CCC(n3cc(-c4ccccn4)nn3)C1C2,KUDFYDISNZTOOO-UHFFFAOYSA-N
rxn:3:62154:38974:122523,C[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,ZLQFHFXQBZGRPN-ZDUSSCGKSA-N
rxn:3:59969:30313:111154,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)n1,ZDNFJRQTKFVGRS-PBPLDAPSSA-N
rxn:3:57295:38974:75114,O=C(NCC1C2C3CC4C5CC(C42)C1C53)c1ccsc1CCCn1cc(-c2cscn2)nn1,VAZCUEUPKWRPFO-UHFFFAOYSA-N
rxn:3:59937:6389:94447,CCc1cnc(-c2cn(C3CCC4(C(=O)NC(CC)CCC5C6CC7CC(C6)CC5C7)CC34)nn2)nc1,BOZHVDSMUATMNJ-UHFFFAOYSA-N
rxn:3:59937:37719:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CCC(n3cc(-c4ccc5cccnc5n4)nn3)C1C2,UKBAZVOSMWFWJG-UHFFFAOYSA-N
rxn:2:131584:114013,CSc1ccccc1C(Nc1cn(C2CCCC2)c(=O)[nH]c1=O)C1CC1,UDHBPZOSPQYUJT-UHFFFAOYSA-N
rxn:2:149908:161137,CCc1cccc(-n2nc3c(c2NC(C)c2cc(-c4cccc5cn[nH]c45)cs2)C(C)CC3)n1,NEMIGHOCLCSEDX-UHFFFAOYSA-N
rxn:2:158735:69949,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2sc(-c3ncccn3)nc2C)c1,NIZQYYQZAPKRKU-UHFFFAOYSA-N
rxn:2:107955:112725,S=c1ssc2c1C(Nc1ncc3nnn(C4CCCC4)c3n1)CCC2,CFSHGSLEQDOODD-UHFFFAOYSA-N
rxn:2:166024:117234,Cc1ccsc1-c1nnc2cnc(NC(c3ccccc3)c3nn[nH]n3)cn12,BUABAFKYPFWBRI-UHFFFAOYSA-N
rxn:2:149908:76549,CCc1cccc(-n2nc3c(c2NC(C)c2ccnc4c2cnn4C)C(C)CC3)n1,VNBPUKOCNZRRHI-UHFFFAOYSA-N
rxn:2:161942:164917,CCc1cc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)n2ncc(C3CC3)c2n1,XBNGSTPMPAPSLE-UHFFFAOYSA-N
rxn:2:151276:111869,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nccc3c2cnn3C)n1,XVOUPBQOFOMKLA-UHFFFAOYSA-N
rxn:2:163605:121440,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2cn3ncnc3cc2C)c1,DPODFZDQIIZCOC-UHFFFAOYSA-N
rxn:2:157556:116292,Cc1ccc(-n2nc3c(c2NC(C)c2sc(-c4cnccn4)nc2C)C(C)CC3)nc1,LFXXIQRGOMBZEU-UHFFFAOYSA-N
rxn:2:161109:134328,CCc1c(C)nn(-c2cnccc2SC)c1NC(CC)c1scnc1C,IALLTLXNJHAAIQ-UHFFFAOYSA-N
rxn:2:151276:72281,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cn3c(C)csc3n2)n1,QVEVFAJJHDUKQF-UHFFFAOYSA-N
rxn:2:114077:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c2c(ncn2C)n1,SCDXDWKSPORITF-UHFFFAOYSA-N
rxn:2:152182:69949,Cc1ccnc(-n2nc3c(c2NC(C)c2sc(-c4ncccn4)nc2C)C(C)CC3)c1,XAPGLOOVODGHLD-UHFFFAOYSA-N
rxn:2:80028:134879,CC1(C)Cc2ssc(=S)c2C(Nc2cn(C3CCC3)c(=O)[nH]c2=O)C1,NXSPTYSZVINXGS-UHFFFAOYSA-N
rxn:2:165810:164917,CC(C)C(Nc1ncnc2c(C3CCSC3C)cnn12)c1cccc2ncn(C3CC3)c12,VVYOEUONNDLGAN-UHFFFAOYSA-N
rxn:2:126375:69949,Cc1nc(-c2ncccn2)sc1C(C)Nc1c(C(C)C)c(C)nn1-c1ccccn1,BHPVKYSBHNLYQB-UHFFFAOYSA-N
rxn:2:151276:76549,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccnc3c2cnn3C)n1,INOWZIUSMIPPGN-UHFFFAOYSA-N
rxn:2:146467:88514,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2sc(-c3ccncc3)nc2C)c1C(C)C,JTJPQHPSXJGMAW-UHFFFAOYSA-N
rxn:2:162740:116292,CCc1c(C)nn(-c2cc(C)ccn2)c1NC(C)c1sc(-c2cnccn2)nc1C,UPFAQOSFMWHKRI-UHFFFAOYSA-N
rxn:2:144735:134328,CCc1c(C)nn(-c2cncc(OC)c2C)c1NC(CC)c1scnc1C,VWDDPYVXTPBNMJ-UHFFFAOYSA-N
rxn:2:149908:131279,CCc1cccc(-n2nc3c(c2NC(C)c2cnc(-c4cc[nH]c4)s2)C(C)CC3)n1,WZUHEKFIPXAXOB-UHFFFAOYSA-N
rxn:2:166024:103831,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccccc1-n1ccnc1,NAYMEFVXNKKGHU-UHFFFAOYSA-N
rxn:2:162180:93598,C=C=Cc1cnc(C(C)Nc2c(C3CC3)c(C)nn2-c2cccc(CC)n2)s1,QPZMRWZSZHCUQX-UHFFFAOYSA-N
rxn:2:166024:99881,Cc1ccsc1-c1nnc2cnc(NC3C[C@H](C)c4ccccc43)cn12,IWVYVSGKWMSKGH-KNVGNIICSA-N
rxn:2:149869:99165,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2sc3ncnn3c2C)nc1,WPOXKXVGNVPNOE-UHFFFAOYSA-N
rxn:2:166024:134009,CCCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1nccs1,GXGLDGYMIRLQNF-UHFFFAOYSA-N
rxn:2:151276:161231,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc3scnn3c2=O)n1,XHJQSDWHSGWZIC-UHFFFAOYSA-N
rxn:2:127492:170532,Cc1ccc(-c2sccc2C)c(C(C)Nc2ncc3ncn(C4CCCC4)c3n2)c1,QQNHPCXVNKCIFC-UHFFFAOYSA-N
rxn:2:157089:134328,CCc1c(C)nn(-c2nccc(C)c2C)c1NC(CC)c1scnc1C,PDQYJFMFTBQLAG-UHFFFAOYSA-N
rxn:2:120132:101743,Cc1ccc(C(C)Nc2nc(-c3nncn3C3CCCC3)n[nH]2)s1,NAIQZNICAIQLGJ-UHFFFAOYSA-N
rxn:2:127492:125347,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1ccccc1-c1cccs1,PYKAEUGXZGSYIN-UHFFFAOYSA-N
rxn:2:149469:69949,Cc1nc(-c2ncccn2)sc1C(C)Nc1c(C2CCC2)c(C)nn1-c1ccccn1,LZNRUCOQFQIYTN-UHFFFAOYSA-N
rxn:2:68354:164917,COCc1nc(-c2nonc2NC(c2cccc3ncn(C4CC4)c23)C(C)C)no1,DDTMDYCZLYONEL-UHFFFAOYSA-N
rxn:2:166024:111578,CCn1cccc1C(C)Nc1cn2c(-c3sccc3C)nnc2cn1,NZHBWROXYKYJSW-UHFFFAOYSA-N
rxn:2:122837:164917,CC(C)C(Nc1nnc(-c2ccon2)s1)c1cccc2ncn(C3CC3)c12,MZKZPBIYPNKYJP-UHFFFAOYSA-N
rxn:2:120132:143484,CC(Nc1nc(-c2nncn2C2CCCC2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,YTLNIYMLNLPZAP-UHFFFAOYSA-N
rxn:2:97011:170664,Cc1cc(-c2ccsc2C(C)Nc2nnc(-c3c[nH]nn3)[nH]2)c2ccccc2n1,OLRMNCXXLKPHTM-UHFFFAOYSA-N
rxn:2:162740:69949,CCc1c(C)nn(-c2cc(C)ccn2)c1NC(C)c1sc(-c2ncccn2)nc1C,CYTYSCWCSAIWFI-UHFFFAOYSA-N
rxn:2:164392:69949,CCc1ccnc(-n2nc(C)c(C)c2NC(C)c2sc(-c3ncccn3)nc2C)c1,SNLBDBGQZIRVOU-UHFFFAOYSA-N
rxn:2:162180:131279,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc(-c3cc[nH]c3)s2)n1,FWLUOMYKMZMRLQ-UHFFFAOYSA-N
rxn:2:163605:131279,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc(-c3cc[nH]c3)s2)c1,TYAAZNNJZMYFRG-UHFFFAOYSA-N
rxn:2:142655:69949,CCc1nn(-c2ccccn2)c(NC(C)c2sc(-c3ncccn3)nc2C)c1C1CC1,QJAZWPJHIVBBHI-UHFFFAOYSA-N
rxn:2:166024:132884,Cc1ccsc1-c1nnc2cnc(NC(C)c3c(C)cncc3C)cn12,VHGREOKYGDZAGQ-UHFFFAOYSA-N
rxn:2:152339:161231,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2cnc3scnn3c2=O)c1,KSYIAKRFOZAGPE-UHFFFAOYSA-N
rxn:2:162180:134328,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(CC)c2scnc2C)n1,FEFPIEZQASSMKK-UHFFFAOYSA-N
rxn:2:144191:110026,Cc1cccc(-n2nc(C)c(C3(C)CC3)c2NC(C)c2nc(-n3cccn3)cs2)n1,GKWFZCBLLJLCNE-UHFFFAOYSA-N
rxn:2:152711:93598,C=C=Cc1cnc(C(C)Nc2c(CC)c(C)nn2-c2cc(C3CC3)ccn2)s1,NTBHRHZIKRPXTJ-UHFFFAOYSA-N
rxn:2:162180:87552,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nn(C)c3cccnc23)n1,AOIKKVIWCRQQRU-UHFFFAOYSA-N
rxn:2:127492:108657,Cc1cscc1C(C)Nc1ncc2ncn(C3CCCC3)c2n1,GDEDVUADGUSDIT-UHFFFAOYSA-N
rxn:2:162579:134328,CCc1c(C)nn(-c2ncc(C)cc2C)c1NC(CC)c1scnc1C,WAOUXXLINJMRIJ-UHFFFAOYSA-N
rxn:2:149908:108091,CCc1cccc(-n2nc3c(c2NC(C)c2cncc4c2cnn4C)C(C)CC3)n1,FEMJUQKXLLZRSW-UHFFFAOYSA-N
rxn:2:162180:161231,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc3scnn3c2=O)n1,GAHLYVUGOVLVCP-UHFFFAOYSA-N
rxn:2:143752:99165,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)c1,CJHGVNIOJZRQHE-UHFFFAOYSA-N
rxn:2:151276:136306,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cncc3cn[nH]c23)n1,SNMKAFULUNMWJM-UHFFFAOYSA-N
rxn:2:162180:76314,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2ncncc2C)n1,XYXNGNFZGSTOSZ-UHFFFAOYSA-N
rxn:2:162740:134328,CCc1c(C)nn(-c2cc(C)ccn2)c1NC(CC)c1scnc1C,GCTJPDVUOJGIRE-UHFFFAOYSA-N
rxn:2:166024:101223,CCc1c(C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)oc2ccccc12,UPOHHQSEANZFIT-UHFFFAOYSA-N
rxn:2:153693:93827,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nccc3cn[nH]c23)n1,YUDAQNBWDRGECO-UHFFFAOYSA-N
rxn:2:162180:72281,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cn3c(C)csc3n2)n1,RRGWOGFLFDCQAG-UHFFFAOYSA-N
rxn:2:149908:111869,CCc1cccc(-n2nc3c(c2NC(C)c2nccc4c2cnn4C)C(C)CC3)n1,WIEMGLCFWRSYFZ-UHFFFAOYSA-N
rxn:2:162180:113548,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nccn3ncnc23)n1,UQOMSNZSKFAXIA-UHFFFAOYSA-N
rxn:2:151276:107376,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccnc3[nH]ncc23)n1,GQPLPDDOYKDQKV-UHFFFAOYSA-N
rxn:2:166024:159437,Cc1ccsc1-c1nnc2cnc(NC(C)c3ccccc3-c3cccc4ncnn34)cn12,FHEVWHNFFKECNC-UHFFFAOYSA-N
rxn:2:120132:84829,c1cc(C(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)C2CC2)cs1,YEXKIYZMNUZASD-UHFFFAOYSA-N
rxn:2:164392:116292,CCc1ccnc(-n2nc(C)c(C)c2NC(C)c2sc(-c3cnccn3)nc2C)c1,BSQFWFVDDBSYFY-UHFFFAOYSA-N
rxn:2:151083:69949,Cc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2sc(-c3ncccn3)nc2C)nc1,ILYNDHJKDRYOIS-UHFFFAOYSA-N
rxn:2:127492:141822,Cc1cc(-c2ccsc2C(C)Nc2ncc3ncn(C4CCCC4)c3n2)cs1,RDNVOQNPOMWKTH-UHFFFAOYSA-N
rxn:2:120132:94263,c1ccc2c(c1)-c1cscc1C2Nc1nc(-c2nncn2C2CCCC2)n[nH]1,QWLZQQFNRSKIKA-UHFFFAOYSA-N
rxn:2:151527:130912,Cc1csc(-c2ccsc2C(C)Nc2cn3c(-c4ccoc4)nnc3cn2)n1,BOEYEQLJCZUTQJ-UHFFFAOYSA-N
rxn:2:152711:161231,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(C)c1cnc2scnn2c1=O,BKOHQDIHIZHRBG-UHFFFAOYSA-N
rxn:2:163605:134328,CCC(Nc1c(C2CCC2)c(C)nn1-c1cc(C)ccn1)c1scnc1C,NNYMHZIWSNVAJF-UHFFFAOYSA-N
rxn:2:126375:75779,Cc1nn(-c2ccccn2)c(NC(C)c2ccnc3nccnc23)c1C(C)C,AWQVUKVFMOTFBK-UHFFFAOYSA-N
rxn:2:151276:161137,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc(-c3cccc4cn[nH]c34)cs2)n1,RXUGYFPSKSCYPC-UHFFFAOYSA-N
rxn:2:71392:164917,COc1cc2nc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)sc2cc1OC,ARPBFVJQZMVDDC-UHFFFAOYSA-N
rxn:2:155545:93133,Cc1cnc(-n2nc(C)c(C(C)C)c2NC(C)c2n[nH]c3cccnc23)cc1C,OENADNQNPBCQGW-UHFFFAOYSA-N
rxn:2:151940:116292,Cc1cccc(-n2nc3c(c2NC(C)c2sc(-c4cnccn4)nc2C)C(C)CC3)n1,IPWIHQCAZVQGSA-UHFFFAOYSA-N
rxn:2:147757:95550,Cc1ccsc1-c1nc(=O)nc(NC(C)c2sc(-c3cccs3)nc2C)[nH]1,FDXRZZNKTBOMFI-UHFFFAOYSA-N
rxn:2:166024:110985,Cc1ccsc1-c1nnc2cnc(NC(C)c3sc(-c4ccsc4)nc3C)cn12,YTFHQFMFIRYIQM-UHFFFAOYSA-N
rxn:2:151276:81258,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cn(C)nc2OC)n1,LADREAOLTHQIIY-UHFFFAOYSA-N
rxn:2:162180:129116,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc3n(c2=O)CCS3)n1,LICMXBAZWFKRKY-UHFFFAOYSA-N
rxn:2:149869:84000,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2nc(-c3cccs3)c[nH]2)nc1,VSYWLVBEPNILRJ-UHFFFAOYSA-N
rxn:2:151276:131279,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc(-c3cc[nH]c3)s2)n1,CEMQTYUMWCYOHX-UHFFFAOYSA-N
rxn:2:151276:105881,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc3ncnn3c2C)n1,GKDFTACUESBSNK-UHFFFAOYSA-N
rxn:2:146543:134328,CCC(Nc1c(C(C)C)c(C)nn1-c1cnccc1C)c1scnc1C,FZFOCQYHNORTGO-UHFFFAOYSA-N
rxn:2:157094:161231,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc3scnn3c2=O)c1,JOOJEWRHBQBNPU-UHFFFAOYSA-N
rxn:2:151276:89226,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc3c(ccn3C)n2)n1,PCGBWVVFHBMFPA-UHFFFAOYSA-N
rxn:2:147195:81838,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cccc3nsnc23)c1,NYTWNMJWLKLAGC-UHFFFAOYSA-N
rxn:2:127492:102518,CC(Nc1ncc2ncn(C3CCCC3)c2n1)c1cccc2scnc12,SFASHOAIISLVSM-UHFFFAOYSA-N
rxn:2:151276:87552,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nn(C)c3cccnc23)n1,KRGOMKIVKGOVDY-UHFFFAOYSA-N
rxn:2:149869:81832,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc3cncc(C)n23)nc1,OIBOHPGMNGPTJC-UHFFFAOYSA-N
rxn:2:149908:113963,CCc1cccc(-n2nc3c(c2NC(C)c2cc(-c4cc[nH]c4)cs2)C(C)CC3)n1,YEMWWPLEJFZLKG-UHFFFAOYSA-N
rxn:2:149869:131279,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc(-c3cc[nH]c3)s2)nc1,ILKCLRKSYOYQMU-UHFFFAOYSA-N
rxn:2:161880:116773,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2scnc2C)n1,GNUAIZFOBUSRCT-UHFFFAOYSA-N
rxn:2:162180:105881,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc3ncnn3c2C)n1,FVEBUACJNSVIBQ-UHFFFAOYSA-N
rxn:2:165231:99165,CCc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)nc1,IEHSCXWTAZAGAA-UHFFFAOYSA-N
rxn:2:162180:76549,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2ccnc3c2cnn3C)n1,SSWDSWXKJOXCAG-UHFFFAOYSA-N
rxn:2:166024:94078,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccn(C4CC4)c3=O)cn12,MXYGAKJJZIVPDG-UHFFFAOYSA-N
rxn:2:163605:93598,C=C=Cc1cnc(C(C)Nc2c(C3CCC3)c(C)nn2-c2cc(C)ccn2)s1,WABZHJRNZLHNFL-UHFFFAOYSA-N
rxn:2:157094:99165,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2sc3ncnn3c2C)c1,RXPJAODEKNJUGT-UHFFFAOYSA-N
rxn:2:78966:143484,CC(Nc1nc(C2CC2)n[nH]1)c1sc(-c2cccs2)nc1C1CC1,UOYJTPAWSBXNIW-UHFFFAOYSA-N
rxn:2:149869:120359,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cc(C)c3ncnn3c2)nc1,FAPDZJHHOPJDOT-UHFFFAOYSA-N
rxn:2:161880:153919,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cnc3sccn3c2=O)n1,PHVNLZMKFYDCBN-UHFFFAOYSA-N
rxn:2:126375:137281,Cc1nc(-c2ccccn2)sc1C(C)Nc1c(C(C)C)c(C)nn1-c1ccccn1,KEJZVBXZCJUHHH-UHFFFAOYSA-N
rxn:2:140031:69949,CCc1c(C)nn(-c2ccc(C)cn2)c1NC(C)c1sc(-c2ncccn2)nc1C,QTUVUTNMWRTUES-UHFFFAOYSA-N
rxn:2:166024:137396,Cc1cnn(-c2ccccc2C(C)Nc2cn3c(-c4sccc4C)nnc3cn2)c1,RKLUKCJSHKADEU-UHFFFAOYSA-N
rxn:2:166024:109622,CCCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1sccc1C,KJRBKCGMGCZIFZ-UHFFFAOYSA-N
rxn:2:152339:93598,C=C=Cc1cnc(C(C)Nc2c(CC)c(C)nn2-c2cc(CC)ccn2)s1,HPUPTSYPIPRQCZ-UHFFFAOYSA-N
rxn:2:166047:153919,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2cnc3sccn3c2=O)n1,SILXKWHSPDPLQL-UHFFFAOYSA-N
rxn:2:94115:164917,COc1nccc2ncc(NC(c3cccc4ncn(C5CC5)c34)C(C)C)cc12,PTIICLHWYJTNRH-UHFFFAOYSA-N
rxn:2:158558:99165,CCc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2sc3ncnn3c2C)nc1,JZBPDDIKIGAMER-UHFFFAOYSA-N
rxn:2:151276:113548,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nccn3ncnc23)n1,NEQLRBXCRJQMGW-UHFFFAOYSA-N
rxn:2:163464:95781,Cc1ccn(-c2csc(C(C)Nc3c(C4(C)CC4)c(C)nn3-c3ccccn3)n2)n1,SMKANNWHOXXLHB-UHFFFAOYSA-N
rxn:2:151276:83827,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cccn3cnnc23)n1,ARXDQSLVAKYARI-UHFFFAOYSA-N
rxn:3:62154:38764:75114,Cc1csc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,SRDIPTAVSGNPCY-HTHQCGRGSA-N
rxn:3:62284:38974:71785,CC(C)C[C@@H](C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21)n1cc(-c2cscn2)nn1,HPEDPVVELBUHJJ-RCJHGTSTSA-N
rxn:3:59937:24882:131653,O=C(NC(c1ccc(C2CCC2)cc1)C1CCC1)C12CCC(n3cc(-c4ccccn4)nn3)C1C2,OCBXGRSQYYLNBU-UHFFFAOYSA-N
rxn:3:59969:30313:131653,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)n1,XNMMZCYUYIHQAP-LOVKFMPRSA-N
rxn:3:62550:6414:69103,Cn1nccc1-c1ccc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC3(C4CC5CCC4C5)CC3)nn2)cc1,BPPWNIDZTUJSAU-AEFCRUDXSA-N
rxn:3:59969:6418:132506,CC1C2CCC(C(C)NC(=O)[C@@]34C[C@@H](n5cc(-c6ccc(-c7cccnc7)s6)nn5)[C@@H]3C4)(C2)C1(C)C,URFDRVITIFSRIF-ODXQNKJVSA-N
rxn:3:61930:31765:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csc(C#N)c2)nn1,BHXZUPGBGUOKSV-KEEKGSMRSA-N
rxn:3:61930:38974:141946,CSCC[C@H](C(=O)NCCC1CCCC12CCC2)n1cc(-c2cscn2)nn1,CCCLKEXJNNTIFC-KPMSDPLLSA-N
rxn:3:61930:5439:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2csnc2C)nn1,MBCJUWPWDAYNIX-MRXNPFEDSA-N
rxn:3:59446:30333:96051,CCCn1ccc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)n1,XJVDMVCOPUYKPH-VMEADTCKSA-N
rxn:3:61929:38764:75114,Cc1csc(-c2cn([C@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,SRDIPTAVSGNPCY-IQFYMMKBSA-N
rxn:3:60588:38974:120874,CC(C)C[C@H](C(=O)NCC1CC2(C1)C(F)(F)C21CCC1)n1cc(-c2cscn2)nn1,MVTGMKRZDDJOEQ-GBXVCHKXSA-N
rxn:3:61918:1305:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cc(C)ns2)nn1,IMFUJLBUSRLHOA-ZHXJGIKISA-N
rxn:3:59969:38974:110730,CC(C)CC1(NC(=O)[C@@]23C[C@@H](n4cc(-c5cscn5)nn4)[C@@H]2C3)CCC(F)(F)CC1,XFYJFCMKWLNYRX-NQYLQCIDSA-N
rxn:3:49499:38592:102697,Cc1ccccc1-c1cn(C[C@H]2C[C@H](C(=O)NC(c3ccoc3C)C3C4CC5CC(C4)CC3C5)C2)nn1,BOFAJUGBPGYRBC-WGPKIQPHSA-N
rxn:3:61930:39443:136177,CSCC[C@H](C(=O)NC1CC12C1CC3CC(C1)CC2C3)n1cc(-c2ccns2)nn1,KNBCEVQQNMTESH-MWFUKOOYSA-N
rxn:3:60582:39005:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cnccn2)nn1,XAHBJZNJPAWFOW-GOSISDBHSA-N
rxn:3:60582:38974:75114,C=CC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,BCXWVLWTEGYKDN-BQFJRXQKSA-N
rxn:3:61930:39443:85731,CSCC[C@H](C(=O)NCCC1CCCCC12CC2)n1cc(-c2ccns2)nn1,KLQOEWCOSLZTKZ-OMOCHNIRSA-N
rxn:3:61929:38764:76809,Cc1csc(-c2cn([C@H](C)C(=O)NCC3CC4CCC(C3)C4C)nn2)n1,MPMFRMCIXAVVBO-MJDLKMQVSA-N
rxn:3:61930:38843:66755,CSCC[C@H](C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2ccsc2)nn1,IGTUZZNPDANMPH-XPKAQORNSA-N
rxn:3:61918:31474:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ncsc2C)nn1,VQPFWTHLCXMNGI-HNNXBMFYSA-N
rxn:3:61918:1305:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2cc(C)ns2)nn1,XTXFQESLLAYGFS-HNNXBMFYSA-N
rxn:3:61930:38843:134908,CSCC[C@H](C(=O)NCC1CC(C)(C)CC(F)(F)C1)n1cc(-c2ccsc2)nn1,JYIYGZVIILZSAM-FBMWCMRBSA-N
rxn:3:59969:22938:96311,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(OC(C)(C)C)cc5)C5CC5)C[C@@H]34)nn2)c1,JFEXZDQBZDJFOI-WTVVBQEXSA-N
rxn:3:49499:32082:99436,CCCC(C)C(NC(=O)[C@H]1C[C@H](Cn2cc(-c3cnn(C)n3)nn2)C1)c1ccc2c(c1)CCC2,GORQGIPCWGOXLJ-UBAQMKAPSA-N
rxn:3:59969:24164:84820,CCC(C)[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccn(C)n4)nn3)[C@@H]1C2)c1ccc(C(C)(C)C)cc1,XYXKLWDIQUCKPK-BQGQGXJWSA-N
rxn:3:61918:38974:94416,CSCC[C@@H](C(=O)NCC12C3CC(CC31)C2(F)F)n1cc(-c2cscn2)nn1,CSTQFPRVGWSTOE-DFKQUSKVSA-N
rxn:3:61918:38843:66755,CSCC[C@@H](C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2ccsc2)nn1,IGTUZZNPDANMPH-IBYPIGCZSA-N
rxn:3:62154:7707:75114,Cc1cnc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)s1,MYXIKABZAIXVDW-HTHQCGRGSA-N
rxn:3:61930:5439:101175,CSCC[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2csnc2C)nn1,XXYHWNWQZZQGFC-MRXNPFEDSA-N
rxn:3:61930:38843:107606,CSCC[C@H](C(=O)NCC(C)(C)C1CCC(F)(F)C1)n1cc(-c2ccsc2)nn1,PXYVHSAMTZPIGS-OMOCHNIRSA-N
rxn:3:59937:32277:95143,CCC(NC(=O)C12CCC(n3cc(-c4cc(F)c(C)cn4)nn3)C1C2)c1ccc(C2CCC2)cc1,RECVCSFUNDFGHC-UHFFFAOYSA-N
rxn:3:62550:5969:69103,Cn1cc(-c2cccc(-c3cn(C[C@@H]4CC[C@H]4C(=O)NC4(C5CC6CCC5C6)CC4)nn3)c2)cn1,ISHUTZOBROTJLE-HTYYENRUSA-N
rxn:3:61918:5439:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2csnc2C)nn1,MBCJUWPWDAYNIX-INIZCTEOSA-N
rxn:3:60054:465:96311,Cc1ccnc(-c2cn(CC34CC(C(=O)N[C@@H](c5ccc(OC(C)(C)C)cc5)C5CC5)(C3)C4)nn2)c1,AAAJPBGQHOZULB-DYHAMKINSA-N
rxn:3:59969:6388:119221,Cc1cc(C)cc(C2(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccc7nccn7n6)nn5)[C@@H]3C4)CCCCCC2)c1,OLLYZSBDNMSVTR-DLNIMUOOSA-N
rxn:5:198653:227034:228364,N#Cc1cccc(C2CC2)c1-c1ccnc2cccc(-c3cnn(-c4cccs4)c3)c12,NSRUFNNCGRXWBC-UHFFFAOYSA-N
rxn:5:198443:229336:227337,CC(C)Oc1ccc(F)cc1-c1ccnc2scc(-c3cncs3)c12,NWALVDICAKHCGP-UHFFFAOYSA-N
rxn:5:198405:228435:227729,CSc1ccc(F)c(F)c1-c1coc2ccnc(-c3cn(-c4cscn4)nc3C)c12,ZXIOSNPRMHCELZ-UHFFFAOYSA-N
rxn:5:198443:227034:227300,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(OC4CCC4)c3)c12,BNYWHWBNHZKDPG-UHFFFAOYSA-N
rxn:5:198444:227548:227729,CCOc1ccc(F)c(F)c1-c1coc2nccc(-c3cn(-c4cscn4)nc3C)c12,MYGHTTVYBFTQME-UHFFFAOYSA-N
rxn:5:198443:229013:229161,COc1ncncc1-c1ccnc2scc(-c3sccc3C3CC3)c12,APROBNJRBWFELD-UHFFFAOYSA-N
rxn:5:198248:227185:227034,Cc1nccc(-c2ccc3c(c2)N(C)CCO3)c1-c1c(C#N)cccc1C1CC1,JGAXFKJSQDDOHI-UHFFFAOYSA-N
rxn:5:198248:227293:229203,CCc1ccsc1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,CZSKYIONJXRMDV-UHFFFAOYSA-N
rxn:5:198443:229065:227034,N#Cc1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)ccn1,USNUBOXUVURNGU-UHFFFAOYSA-N
rxn:5:195450:229012:225640,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3C)c2)c1-c1sccc1C(C)C,XZTUYBSMENRHMT-UHFFFAOYSA-N
rxn:5:195451:227653:229239,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1cncc(-c2cscn2)c1,AYQKFVUAJMTJNM-UHFFFAOYSA-N
rxn:5:198248:227293:229239,CSc1ccsc1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,COVYJHUIXXBORV-UHFFFAOYSA-N
rxn:5:195451:225472:228435,CSc1ccc(F)c(F)c1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,OBEGHJOXBFOOBU-UHFFFAOYSA-N
rxn:5:195451:225472:228579,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1cc(C)ccc1C#N,IGOAJAQMGVSQSS-UHFFFAOYSA-N
rxn:5:198245:227056:223294,COc1cccc(C2CC2)c1-c1c(-c2csc(N3CCNCC3)n2)ccnc1C,ARQCXIICPZJARY-UHFFFAOYSA-N
rxn:5:198248:227649:229239,CSc1ccsc1-c1c(-c2ccnc(-c3nccs3)c2)ccnc1C,TXSCHJYFVKVRTC-UHFFFAOYSA-N
rxn:5:198248:226398:227034,Cc1nccc(-c2cccc(-n3ccnc3C)c2)c1-c1c(C#N)cccc1C1CC1,SWKKIMPQTKAOFK-UHFFFAOYSA-N
rxn:5:198245:227548:225472,CCOc1ccc(F)c(F)c1-c1c(-c2cccc(N3CCCCC3C)c2)ccnc1C,OFQHESMEYLOXGK-UHFFFAOYSA-N
rxn:5:198248:225655:228623,Cc1nccc(-c2cncc(N3CCC(C)CC3)c2)c1-c1sccc1C1CCC1,AMFQIUFFEOXECP-UHFFFAOYSA-N
rxn:5:198248:225808:229013,Cc1nccc(-c2cc(OC3CCCC3)ncc2F)c1-c1sccc1C1CC1,BPJLISUHMJXWNB-UHFFFAOYSA-N
rxn:5:195451:225472:228812,CSc1cccc(F)c1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,UYMLTDHMHTUYIL-UHFFFAOYSA-N
rxn:5:198245:228435:227633,CSc1ccc(F)c(F)c1-c1c(-c2ccc(-c3ncccn3)s2)ccnc1C,OXNODKLFZJLCJF-UHFFFAOYSA-N
rxn:5:198248:226654:227034,Cc1nccc(-c2csc(N3CCC(C)CC3)n2)c1-c1c(C#N)cccc1C1CC1,GTGLNXJSXJQNIZ-UHFFFAOYSA-N
rxn:5:198245:228020:227650,Cc1nccc(-c2cncc(-c3cncs3)c2)c1-c1c(F)cccc1C1CC1,FLDHBVYSEQUDLY-UHFFFAOYSA-N
rxn:5:198245:227034:227086,Cc1nccc(-c2ccnc(C3CCCC3)c2)c1-c1c(C#N)cccc1C1CC1,WSIQKUGRQUCPQX-UHFFFAOYSA-N
rxn:5:198248:227300:228623,Cc1nccc(-c2cncc(OC3CCC3)c2)c1-c1sccc1C1CCC1,FTKXKQZVBSHHRF-UHFFFAOYSA-N
rxn:5:198248:227295:227034,Cc1nccc(-c2ccnc(OC3CCC3)c2)c1-c1c(C#N)cccc1C1CC1,KWEQQUBKHJZAQX-UHFFFAOYSA-N
rxn:5:198444:227034:228099,CCN(C)c1cncc(-c2ccnc3occ(-c4c(C#N)cccc4C4CC4)c23)c1,WTSDBUOKKWRXER-UHFFFAOYSA-N
rxn:5:198245:228333:225472,COc1nccc(SC)c1-c1c(-c2cccc(N3CCCCC3C)c2)ccnc1C,SYCXUKQTVDCQLN-UHFFFAOYSA-N
rxn:5:198248:225464:229013,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1sccc1C1CC1,ISUBWROXABIRFA-UHFFFAOYSA-N
rxn:5:198443:229336:226601,CC(C)Oc1ccc(F)c(F)c1-c1ccnc2scc(-c3cncs3)c12,XRIQPAVGHGLPDQ-UHFFFAOYSA-N
rxn:5:195451:225656:228020,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1c(F)cccc1C1CC1,DFOYRTOLMIRPAN-UHFFFAOYSA-N
rxn:5:195450:229004:225472,CSc1ccccc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,GLPZJAASQLELES-UHFFFAOYSA-N
rxn:5:198245:227034:229165,COc1nccc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)n1,QMECKEAVAVDAAP-UHFFFAOYSA-N
rxn:5:198444:227034:228117,CC(C)Oc1cncc(-c2ccnc3occ(-c4c(C#N)cccc4C4CC4)c23)c1,SIYBTJCMASBLDF-UHFFFAOYSA-N
rxn:5:198245:228623:227509,Cc1nccc(-c2cnc(F)c(OC(C)C)c2)c1-c1sccc1C1CCC1,IWSYSEKUWNSAMQ-UHFFFAOYSA-N
rxn:5:198443:227732:228020,Cc1nn(-c2cncs2)cc1-c1csc2nccc(-c3c(F)cccc3C3CC3)c12,OONQSHWHBOOKGJ-UHFFFAOYSA-N
rxn:5:198245:229203:225655,CCc1ccsc1-c1c(-c2cncc(N3CCC(C)CC3)c2)ccnc1C,AXWDNWHGMTYWAK-UHFFFAOYSA-N
rxn:5:195451:225472:228800,CSc1ccc(F)cc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,UHJNVLFYYPHLQE-UHFFFAOYSA-N
rxn:2:151276:84941,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc(C)ncn2)n1,MPESGCOQEBRZFM-UHFFFAOYSA-N
rxn:2:149908:76375,CCc1cccc(-n2nc3c(c2NC(C)c2nc(-c4ccc[nH]4)cs2)C(C)CC3)n1,BVMZSEBQQQXPAB-UHFFFAOYSA-N
rxn:2:156899:111869,CCc1ccc(-n2nc(C)c(CC)c2NC(C)c2nccc3c2cnn3C)nc1,JJPVMRDTZPBHPG-UHFFFAOYSA-N
rxn:2:151276:78350,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccc3c(cnn3C)n2)n1,MKSDYGRLFBZJEM-UHFFFAOYSA-N
rxn:2:151276:129116,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc3n(c2=O)CCS3)n1,WCOHVGPDRAKHNA-UHFFFAOYSA-N
rxn:2:151276:115719,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnn3cccnc23)n1,OGWGRBXKJLCJDP-UHFFFAOYSA-N
rxn:2:96212:164917,Cc1sc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)c(-c2ncnn2C)c1C,BUTYVDBNUJYSPL-UHFFFAOYSA-N
rxn:2:151276:87859,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc(C)ns2)n1,LDSZKEOQBAHHJR-UHFFFAOYSA-N
rxn:2:161880:110539,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)n1,SHJFVVYRWYQXQY-UHFFFAOYSA-N
rxn:2:153693:153919,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc3sccn3c2=O)n1,VNGUBKXMMCTXPZ-UHFFFAOYSA-N
rxn:2:162180:76375,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-c3ccc[nH]3)cs2)n1,IFMLTTKODNQTEQ-UHFFFAOYSA-N
rxn:2:152711:111869,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(C)c1nccc2c1cnn2C,CPOCHQITEKMSHP-UHFFFAOYSA-N
rxn:2:151276:108091,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cncc3c2cnn3C)n1,HQNCRCQBDZOMFM-UHFFFAOYSA-N
rxn:2:162180:92800,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-n3cncn3)cs2)n1,LTBMNZJXGTYFAZ-UHFFFAOYSA-N
rxn:2:166350:76375,Cc1cccc(-n2nc(C)c(C3CCC3)c2NC(C)c2nc(-c3ccc[nH]3)cs2)n1,HDZGPABALVNCLZ-UHFFFAOYSA-N
rxn:2:166024:118550,Cc1ccsc1-c1nnc2cnc(NC3CCN(C)c4ccccc43)cn12,WBNCYJAFFQDELO-UHFFFAOYSA-N
rxn:2:152711:110366,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(C)c1cncnc1C,KZSQTLCAROYHSQ-UHFFFAOYSA-N
rxn:2:146467:137281,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2sc(-c3ccccn3)nc2C)c1C(C)C,FOXZAEDCMXRXQT-UHFFFAOYSA-N
rxn:2:144007:161231,CCc1ccnc(-n2nc3c(c2NC(C)c2cnc4scnn4c2=O)C(C)CC3)c1,MPGRUHYEKSCAHY-UHFFFAOYSA-N
rxn:2:165879:81838,CCc1nn(-c2cccc(C)n2)c(NC(C)c2cccc3nsnc23)c1C(C)C,POTLHESXEUDSHS-UHFFFAOYSA-N
rxn:2:149908:87552,CCc1cccc(-n2nc3c(c2NC(C)c2nn(C)c4cccnc24)C(C)CC3)n1,WMRDAQGRHUJZCX-UHFFFAOYSA-N
rxn:2:162180:110026,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-n3cccn3)cs2)n1,SKOSUKALZBZMFN-UHFFFAOYSA-N
rxn:2:151276:110026,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nc(-n3cccn3)cs2)n1,OMDVUSMIOFIVHT-UHFFFAOYSA-N
rxn:2:155545:99165,Cc1cnc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)cc1C,WCIHXZWMAIGEQI-UHFFFAOYSA-N
rxn:2:156899:76375,CCc1ccc(-n2nc(C)c(CC)c2NC(C)c2nc(-c3ccc[nH]3)cs2)nc1,QYVLPAYZBSHLEY-UHFFFAOYSA-N
rxn:2:163605:120359,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2cc(C)c3ncnn3c2)c1,YISHYHQATFLDKH-UHFFFAOYSA-N
rxn:2:151276:121185,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc3cnn(C)c3cn2)n1,DRWVLXVTQAACIB-UHFFFAOYSA-N
rxn:2:149908:83827,CCc1cccc(-n2nc3c(c2NC(C)c2cccn4cnnc24)C(C)CC3)n1,MQIJEQCVSNFCFS-UHFFFAOYSA-N
rxn:2:146846:121440,Cc1cc2ncnn2cc1C(C)Nc1c(C)c(C)nn1-c1cc(C(C)C)ccn1,OKJFRONNHAOZKE-UHFFFAOYSA-N
rxn:2:151276:113963,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc(-c3cc[nH]c3)cs2)n1,BVSSAXRHXHHNGR-UHFFFAOYSA-N
rxn:2:149908:136306,CCc1cccc(-n2nc3c(c2NC(C)c2cncc4cn[nH]c24)C(C)CC3)n1,FVELAXRYCDVXSX-UHFFFAOYSA-N
rxn:2:163605:81832,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc3cncc(C)n23)c1,ZRWGMNMIQDMYFJ-UHFFFAOYSA-N
rxn:2:151276:82580,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cn3ccccc3n2)n1,ZCDYVKHYHGZCGO-UHFFFAOYSA-N
rxn:2:151276:76375,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nc(-c3ccc[nH]3)cs2)n1,NOLGYBPHFDTTHX-UHFFFAOYSA-N
rxn:2:151276:68767,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc(C)on2)n1,LUDNUCRSZANLNE-UHFFFAOYSA-N
rxn:2:158472:72281,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1cn2c(C)csc2n1,ZPHIBCFWLGHCFO-UHFFFAOYSA-N
rxn:2:148948:99165,CCCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2sc3ncnn3c2C)c1,SEHABHZPPBZCOV-UHFFFAOYSA-N
rxn:2:149908:93827,CCc1cccc(-n2nc3c(c2NC(C)c2nccc4cn[nH]c24)C(C)CC3)n1,LWPZSGZZVXXVED-UHFFFAOYSA-N
rxn:2:149908:128117,CCc1cccc(-n2nc3c(c2NC(C)c2csc(-c4cc[nH]c4)n2)C(C)CC3)n1,QXYCSCQDSXVJAD-UHFFFAOYSA-N
rxn:5:198248:227648:228020,Cc1nccc(-c2ccnc(-c3cncs3)c2)c1-c1c(F)cccc1C1CC1,XNIXFHUHKPAGFA-UHFFFAOYSA-N
rxn:5:195451:225652:229013,CC(=O)c1ccnc(-c2cncc(N3CCCC(C)C3)c2)c1-c1sccc1C1CC1,UWMMOEYQCNNRMZ-UHFFFAOYSA-N
rxn:5:198653:227034:227639,Cc1nn(-c2cccs2)cc1-c1cccc2nccc(-c3c(C#N)cccc3C3CC3)c12,LIHPKLSWHJSNSN-UHFFFAOYSA-N
rxn:5:195451:229165:227034,COc1nccc(-c2nccc(C(C)=O)c2-c2c(C#N)cccc2C2CC2)n1,QCPVOKGPNNTCCG-UHFFFAOYSA-N
rxn:5:198444:227056:227300,COc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(OC4CCC4)c3)c12,QPWDZQAPNARYCQ-UHFFFAOYSA-N
rxn:5:198444:227034:227295,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(OC4CCC4)c3)c12,YLGOUTGTFNPUBU-UHFFFAOYSA-N
rxn:5:198444:227034:226159,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cccc(N4CCCCC4)c3)c12,OMKIRWGSHOLWNG-UHFFFAOYSA-N
rxn:5:198444:227034:226366,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(N4CCCCC4)c3)c12,XQQOMNBJEAGTEZ-UHFFFAOYSA-N
rxn:5:198443:228623:228718,Cc1ncc(C#N)cc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,GOENXVMONCTVCS-UHFFFAOYSA-N
rxn:5:198245:228435:227417,CSc1ccc(F)c(F)c1-c1c(-c2ccnc(-c3ccsc3)c2)ccnc1C,VRWMSXZOAPNBOP-UHFFFAOYSA-N
rxn:5:195451:226159:228623,CC(=O)c1ccnc(-c2cccc(N3CCCCC3)c2)c1-c1sccc1C1CCC1,PZFQJUNEAIAZCO-UHFFFAOYSA-N
rxn:5:198248:227053:227034,Cc1nccc(-c2cccc(OC(C)(C)C)c2)c1-c1c(C#N)cccc1C1CC1,HGQKMTBIBWJZQH-UHFFFAOYSA-N
rxn:5:198405:228020:227629,Cc1nn(-c2ccsc2)cc1-c1nccc2occ(-c3c(F)cccc3C3CC3)c12,DBGNFDJAYNNAFA-UHFFFAOYSA-N
rxn:5:198443:229342:226601,CC(C)Oc1ccc(F)c(F)c1-c1ccnc2scc(-c3cnsc3)c12,WDGMCHAEEJVPEN-UHFFFAOYSA-N
rxn:5:198248:227515:228435,CSc1ccc(F)c(F)c1-c1c(-c2cc(OC(C)C)cnc2F)ccnc1C,OGZTXKPFOVTVFJ-UHFFFAOYSA-N
rxn:5:198245:229239:227399,CSc1ccsc1-c1c(-c2cccc(-c3nccs3)c2)ccnc1C,WFDHKFYZNXHQGT-UHFFFAOYSA-N
rxn:5:195450:228510:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccccc1C(C)C,PHNXHXAFIQTHKG-UHFFFAOYSA-N
rxn:5:198245:228623:225788,CCc1nnc(-c2cccc(-c3ccnc(C)c3-c3sccc3C3CCC3)c2)o1,RXKBSJJJHNWKBE-UHFFFAOYSA-N
rxn:5:198245:229013:225655,Cc1nccc(-c2cncc(N3CCC(C)CC3)c2)c1-c1sccc1C1CC1,HAFUQXHIMJISJN-UHFFFAOYSA-N
rxn:5:198245:227034:227429,Cc1nccc(-c2cncc(-c3cccs3)c2)c1-c1c(C#N)cccc1C1CC1,QYDJLQQEILBPKJ-UHFFFAOYSA-N
rxn:5:198443:227034:227639,Cc1nn(-c2cccs2)cc1-c1ccnc2scc(-c3c(C#N)cccc3C3CC3)c12,BVMDQNPNXUAQHR-UHFFFAOYSA-N
rxn:5:195451:225636:229013,CC(=O)c1ccnc(-c2ccnc(N3CCC(C)CC3)c2)c1-c1sccc1C1CC1,ATTQCJONXCHZFM-UHFFFAOYSA-N
rxn:5:198245:229239:222981,CSc1ccsc1-c1c(-c2ccnc(NC3CCCCC3)c2)ccnc1C,JUVCTVJCSSHLBC-UHFFFAOYSA-N
rxn:5:198443:228892:227034,N#Cc1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)cc(F)n1,POGQWGPISYMOBI-UHFFFAOYSA-N
rxn:5:198443:228717:227034,Cc1nn(C2CC2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,XIXBIHJJIHCRQJ-UHFFFAOYSA-N
rxn:5:198444:227034:227650,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-c4cncs4)c3)c12,GMEAXHFFHGEUDE-UHFFFAOYSA-N
rxn:5:198443:229336:227331,CC(C)Oc1cccc(F)c1-c1ccnc2scc(-c3cncs3)c12,SWSGETQFIKTEJY-UHFFFAOYSA-N
rxn:5:198248:226392:226601,Cc1ccn(-c2cccc(-c3ccnc(C)c3-c3c(OC(C)C)ccc(F)c3F)c2)n1,TWAIODQRZUAYCC-UHFFFAOYSA-N
rxn:5:198245:228631:223132,Cc1nccc(-c2cccc(N3CCNCC3)c2)c1-c1ccsc1C1CCC1,JUQGLGCIBMUMTK-UHFFFAOYSA-N
rxn:5:198245:227034:228140,Cc1nccc(-c2ccc(C(C)N(C)C)s2)c1-c1c(C#N)cccc1C1CC1,XQTZDRBTYZUUDX-UHFFFAOYSA-N
rxn:5:198405:227034:223444,CNc1cc(-c2nccc3occ(-c4c(C#N)cccc4C4CC4)c23)ccn1,UFTZFLMQQSRWQP-UHFFFAOYSA-N
rxn:5:195451:226395:228623,CC(=O)c1ccnc(-c2cncc(N3CCCCC3)c2)c1-c1sccc1C1CCC1,ABLUFFUOCRPRJK-UHFFFAOYSA-N
rxn:5:195451:225656:229016,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccsc1C1CC1,NWKDYCZXZNFOLR-UHFFFAOYSA-N
rxn:5:198248:226159:226601,Cc1nccc(-c2cccc(N3CCCCC3)c2)c1-c1c(OC(C)C)ccc(F)c1F,FVMSTPZWASGXHQ-UHFFFAOYSA-N
rxn:5:190533:228623:229023,CCOC(=O)c1cnc2sc(-c3sccc3C3CCC3)cc2c1-c1cnc(C)cc1C,MJJPWULLRIYBGD-UHFFFAOYSA-N
rxn:5:198405:227034:227650,N#Cc1cccc(C2CC2)c1-c1coc2ccnc(-c3cncc(-c4cncs4)c3)c12,LGTRZSVRDJMHNK-UHFFFAOYSA-N
rxn:5:195451:225656:227056,COc1cccc(C2CC2)c1-c1c(C(C)=O)ccnc1-c1cncc(N2CCCCC2C)c1,PTOIZNUFQYEGJN-UHFFFAOYSA-N
rxn:5:198444:227034:226338,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(OC4CCCC4)c3)c12,RLAIPBPDDGUWPK-UHFFFAOYSA-N
rxn:5:198444:226138:227300,Cc1cc(C#N)cc(C2CC2)c1-c1coc2nccc(-c3cncc(OC4CCC4)c3)c12,LMCARSJDATWLPS-UHFFFAOYSA-N
rxn:5:195451:225656:228631,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccsc1C1CCC1,ALOGPLKMLSJRBG-UHFFFAOYSA-N
rxn:5:198248:227651:228812,CSc1cccc(F)c1-c1c(-c2cncc(-c3nccs3)c2)ccnc1C,XPHVJWYTUJJNOA-UHFFFAOYSA-N
rxn:5:198443:228888:227369,N#Cc1cc(-c2csc3nccc(-c4cc(F)ccc4OC4CC4)c23)c(F)cn1,HKHMZOZLMXFLOJ-UHFFFAOYSA-N
rxn:2:161880:114252,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2cn[nH]c2)n1,RMNZRHGUHWSWKH-UHFFFAOYSA-N
rxn:2:162180:102564,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(c2cn[nH]c2)C2CC2)n1,IXWAEACGIRBKDB-UHFFFAOYSA-N
rxn:2:158735:134328,CCC(Nc1c(C2CC2)c(C)nn1-c1cc(C)ccn1)c1scnc1C,XPAQFQSXCAGULF-UHFFFAOYSA-N
rxn:2:153693:161231,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnc3scnn3c2=O)n1,KSEOPHDLPFWNDZ-UHFFFAOYSA-N
rxn:2:154674:72281,CCc1nn(-c2cccc(C)n2)c(NC(C)c2cn3c(C)csc3n2)c1CC,YLECDHLTRHVKTD-UHFFFAOYSA-N
rxn:2:153693:72281,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cn3c(C)csc3n2)n1,DPFAXPRCXHTLDF-UHFFFAOYSA-N
rxn:2:151276:134725,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nn(C)c3ccncc23)n1,JCJTYIJUEGLRRR-UHFFFAOYSA-N
rxn:2:148311:74903,CCOc1ccsc1C(C)Nc1ccc2nnc(-c3sccc3C)n2c1,AWFFNBREUAEFLY-UHFFFAOYSA-N
rxn:2:149908:84000,CCc1cccc(-n2nc3c(c2NC(C)c2nc(-c4cccs4)c[nH]2)C(C)CC3)n1,GBFIHWUAKDKFHP-UHFFFAOYSA-N
rxn:2:156899:99165,CCc1ccc(-n2nc(C)c(CC)c2NC(C)c2sc3ncnn3c2C)nc1,ICGUMUVZWOAOKP-UHFFFAOYSA-N
rxn:2:123334:76375,CCc1cccc(-n2ncc(SC)c2NC(C)c2nc(-c3ccc[nH]3)cs2)n1,UVYKILRYTGBLNY-UHFFFAOYSA-N
rxn:2:167894:74957,Cc1nn(-c2ccccn2)c(NC(c2cccn3ncnc23)C(C)C)c1C1CC1,PFHHWMQDWYULAW-UHFFFAOYSA-N
rxn:2:149908:66145,CCc1cccc(-n2nc3c(c2NC(C)c2cccn4ncnc24)C(C)CC3)n1,KMLUIEZRCJAMKR-UHFFFAOYSA-N
rxn:2:149908:106694,CCc1cccc(-n2nc3c(c2NC(C)c2cc(C)cn4ncnc24)C(C)CC3)n1,ATPOEGJMAFFOMC-UHFFFAOYSA-N
rxn:2:149908:72281,CCc1cccc(-n2nc3c(c2NC(C)c2cn4c(C)csc4n2)C(C)CC3)n1,KBJUQYPZADKTST-UHFFFAOYSA-N
rxn:2:151276:76551,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccnc(C)n2)n1,INUZZMTVCXXHNS-UHFFFAOYSA-N
rxn:2:149869:76375,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2nc(-c3ccc[nH]3)cs2)nc1,RCAYGEJWBFKNPE-UHFFFAOYSA-N
rxn:2:131584:82738,O=c1[nH]c(=O)n(C2CCCC2)cc1NC1c2cscc2-c2cscc21,OSCISFYPUQGJHU-UHFFFAOYSA-N
rxn:2:149908:68719,CCc1cccc(-n2nc3c(c2NC(C)c2cnc(-c4ccccn4)s2)C(C)CC3)n1,DMGHBCQDDWSLJF-UHFFFAOYSA-N
rxn:2:161880:102564,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(c2cn[nH]c2)C2CC2)n1,DDEBMHHCNKEHOI-UHFFFAOYSA-N
rxn:2:149869:82371,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2ncc(-c3ccc[nH]3)[nH]2)nc1,VQEARJXSKGYXII-UHFFFAOYSA-N
rxn:2:152339:76375,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2nc(-c3ccc[nH]3)cs2)c1,HHYTXANVLYFFQG-UHFFFAOYSA-N
rxn:2:162740:74097,CCc1c(C)nn(-c2cc(C)ccn2)c1NC(C)c1ncc(C)n2ncnc12,IUWMGKFRDVHXGS-UHFFFAOYSA-N
rxn:2:147195:110539,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)c1,FBBDWHXNZIQSHD-UHFFFAOYSA-N
rxn:2:149908:108269,CCc1cccc(-n2nc3c(c2NC(C)c2ncnc4[nH]ccc24)C(C)CC3)n1,JMAFVCHUAKZURP-UHFFFAOYSA-N
rxn:2:166047:136306,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2cncc3cn[nH]c23)n1,YYMRSOAHOFBGQM-UHFFFAOYSA-N
rxn:2:142766:114252,CCc1c(C)nn(-c2cccc(C(C)C)n2)c1NC(CC)c1cn[nH]c1,PFSYTARQIVZDRB-UHFFFAOYSA-N
rxn:2:162511:110026,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2nc(-n3cccn3)cs2)n1,UIEIPOSCPDFNIV-UHFFFAOYSA-N
rxn:2:162180:84000,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-c3cccs3)c[nH]2)n1,LHZFJGZSMNKWIT-UHFFFAOYSA-N
rxn:2:145669:121440,Cc1cc2ncnn2cc1C(C)Nc1c(C)c(C)nn1-c1cc(C2CCC2)ccn1,YXANIJFCGKUGPL-UHFFFAOYSA-N
rxn:2:169899:164917,CC(C)C(Nc1nonc1-c1nnc(-c2ncc[nH]2)o1)c1cccc2ncn(C3CC3)c12,QOHYJVNQYCIQSD-UHFFFAOYSA-N
rxn:2:149908:154784,CCc1cccc(-n2nc3c(c2NC(C)c2cc(C(F)(F)c4nnn[nH]4)cs2)C(C)CC3)n1,MYLLYDHSTBOOKN-UHFFFAOYSA-N
rxn:2:149908:92800,CCc1cccc(-n2nc3c(c2NC(C)c2nc(-n4cncn4)cs2)C(C)CC3)n1,JZUAHFVYUMCYHP-UHFFFAOYSA-N
rxn:2:161880:126800,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2ccncn2)n1,JMUHOQCZCKYTHD-UHFFFAOYSA-N
rxn:2:144007:115719,CCc1ccnc(-n2nc3c(c2NC(C)c2cnn4cccnc24)C(C)CC3)c1,NHOMNIIRMVNDSP-UHFFFAOYSA-N
rxn:2:158472:111869,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1nccc2c1cnn2C,KVLNYVSGPUESEV-UHFFFAOYSA-N
rxn:2:143315:161231,CCc1c(C)nn(-c2cc(C)cc(C)n2)c1NC(C)c1cnc2scnn2c1=O,DIVNHNHKJORVSM-UHFFFAOYSA-N
rxn:2:165231:81838,CCc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2cccc3nsnc23)nc1,ZKRFCVZCTUOMTN-UHFFFAOYSA-N
rxn:2:153917:121440,CCCc1ccnc(-n2nc(C)c(C)c2NC(C)c2cn3ncnc3cc2C)c1,QZVAAZYQBRDGBN-UHFFFAOYSA-N
rxn:2:158472:76375,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1nc(-c2ccc[nH]2)cs1,ZJRZXWNFAQDFSX-UHFFFAOYSA-N
rxn:5:198444:227034:227648,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(-c4cncs4)c3)c12,ZCVMNFQQUWBYKR-UHFFFAOYSA-N
rxn:5:195451:225656:227829,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccccc1C1CCC1,NKOBNKGIWFKIIL-UHFFFAOYSA-N
rxn:5:198248:226401:229239,CSc1ccsc1-c1c(-c2cccc(-c3cnccn3)c2)ccnc1C,VPFOTKNRFMLPEO-UHFFFAOYSA-N
rxn:5:198248:225462:227034,Cc1nccc(-c2cccc(N3CCC(C)CC3)c2)c1-c1c(C#N)cccc1C1CC1,SMOIIAVNEPCDBD-UHFFFAOYSA-N
rxn:5:198653:227034:226395,N#Cc1cccc(C2CC2)c1-c1ccnc2cccc(-c3cncc(N4CCCCC4)c3)c12,ZIVRSRWOIOMEFA-UHFFFAOYSA-N
rxn:5:198444:227034:227404,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cc(N4CCCCC4)cs3)c12,WKNPNNJDOJDUAM-UHFFFAOYSA-N
rxn:5:198443:227034:226395,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(N4CCCCC4)c3)c12,NFDJFPVYJCJUFQ-UHFFFAOYSA-N
rxn:5:198444:227034:226387,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-c4ccncc4)c3)c12,CMVPFIPUZXVNFH-UHFFFAOYSA-N
rxn:5:195450:227034:229164,COc1cncc(-c2nccc(C(C)=O)c2-c2c(C#N)cccc2C2CC2)n1,MFLWGCFVOWSUDC-UHFFFAOYSA-N
rxn:5:198443:228623:228719,Cc1cnc(C#N)cc1-c1ccnc2scc(-c3sccc3C3CCC3)c12,ZGMRPALMEUYREF-UHFFFAOYSA-N
rxn:5:198248:226142:227034,Cc1nccc(-c2cccc(OC3CCCC3)c2)c1-c1c(C#N)cccc1C1CC1,ZIRDAMYCAMKKDQ-UHFFFAOYSA-N
rxn:5:198444:227548:227730,CCOc1ccc(F)c(F)c1-c1coc2nccc(-c3cn(-c4nccs4)nc3C)c12,SDWZRHLOZTZFCH-UHFFFAOYSA-N
rxn:5:198245:227034:225636,Cc1nccc(-c2ccnc(N3CCC(C)CC3)c2)c1-c1c(C#N)cccc1C1CC1,XZQQQULSMGWGBV-UHFFFAOYSA-N
rxn:5:198248:227300:227839,Cc1cccc(C2CC2)c1-c1c(-c2cncc(OC3CCC3)c2)ccnc1C,RDEMTYFQDOXIOT-UHFFFAOYSA-N
rxn:5:198405:227034:227629,Cc1nn(-c2ccsc2)cc1-c1nccc2occ(-c3c(C#N)cccc3C3CC3)c12,ZDIANLZKMINUJR-UHFFFAOYSA-N
rxn:5:195451:225636:228623,CC(=O)c1ccnc(-c2ccnc(N3CCC(C)CC3)c2)c1-c1sccc1C1CCC1,IAGKXJRTNOLIES-UHFFFAOYSA-N
rxn:5:198245:229013:225446,Cc1cc(OC2CCCC2)cc(-c2ccnc(C)c2-c2sccc2C2CC2)c1,RQOUVIGOKYMYKR-UHFFFAOYSA-N
rxn:5:198248:227653:229203,CCc1ccsc1-c1c(-c2cncc(-c3cscn3)c2)ccnc1C,XUKQVEBTXFZWKP-UHFFFAOYSA-N
rxn:5:198248:228117:228623,Cc1nccc(-c2cncc(OC(C)C)c2)c1-c1sccc1C1CCC1,IHOFYWTWJUVCAR-UHFFFAOYSA-N
rxn:5:198245:227034:225508,Cc1nccc(-c2ccc3c(c2)c(C2CC2)nn3C)c1-c1c(C#N)cccc1C1CC1,SVRIBAAPQNRCSF-UHFFFAOYSA-N
rxn:5:198248:226919:227034,Cc1nccc(-c2cccc(C3CCCC3)c2)c1-c1c(C#N)cccc1C1CC1,FUKRQQKALWBPKP-UHFFFAOYSA-N
rxn:5:198444:228991:225788,CCCc1sccc1-c1coc2nccc(-c3cccc(-c4nnc(CC)o4)c3)c12,UWUUHWBIDUJYIB-UHFFFAOYSA-N
rxn:5:195451:225641:229013,CC(=O)c1ccnc(-c2ccnc(N3CCCC(C)C3)c2)c1-c1sccc1C1CC1,LZSZDGAZLAXFAA-UHFFFAOYSA-N
rxn:5:198405:229203:227620,CCc1ccsc1-c1coc2ccnc(-c3cc(-n4ccnc4C)cs3)c12,VDNYCGRCXLLGCR-UHFFFAOYSA-N
rxn:5:198443:226645:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(N4CCOCC4)c3)c12,DTOPNGXQNQXZQG-UHFFFAOYSA-N
rxn:5:198248:225640:228623,Cc1nccc(-c2ccnc(N3CCCCC3C)c2)c1-c1sccc1C1CCC1,DKXCPJBDSYAZLX-UHFFFAOYSA-N
rxn:5:198248:226405:229238,CSc1sccc1-c1c(-c2cccc(-c3ccncn3)c2)ccnc1C,FWHSGBCBNFOTGH-UHFFFAOYSA-N
rxn:5:198248:227354:227034,Cc1nccc(-c2ccc(F)c(OC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,SWNIBEJROYYOBR-UHFFFAOYSA-N
rxn:5:198248:227300:229013,Cc1nccc(-c2cncc(OC3CCC3)c2)c1-c1sccc1C1CC1,RUUWYABFPQXDFS-UHFFFAOYSA-N
rxn:5:195451:225640:228631,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3C)c2)c1-c1ccsc1C1CCC1,KMTGTYOYBGZGID-UHFFFAOYSA-N
rxn:5:198405:227034:228386,N#Cc1cccc(C2CC2)c1-c1coc2ccnc(-c3cc(-c4nccs4)cs3)c12,GDYWSBBHFHHURS-UHFFFAOYSA-N
rxn:5:198245:229013:222981,Cc1nccc(-c2ccnc(NC3CCCCC3)c2)c1-c1sccc1C1CC1,KXDALXSZQBSQHR-UHFFFAOYSA-N
rxn:5:198444:228160:227730,CCOc1cccc(F)c1-c1coc2nccc(-c3cn(-c4nccs4)nc3C)c12,DFNIXLSVFXZSBX-UHFFFAOYSA-N
rxn:5:198443:227034:227629,Cc1nn(-c2ccsc2)cc1-c1ccnc2scc(-c3c(C#N)cccc3C3CC3)c12,NUDXBEBWIXSKBF-UHFFFAOYSA-N
rxn:5:198444:227034:225652,CC1CCCN(c2cncc(-c3ccnc4occ(-c5c(C#N)cccc5C5CC5)c34)c2)C1,WJKPWCCNPYGRGK-UHFFFAOYSA-N
rxn:5:198444:227034:228690,CCOc1cncc(-c2ccnc3occ(-c4c(C#N)cccc4C4CC4)c23)c1,XQYBSMRSANBMLG-UHFFFAOYSA-N
rxn:5:198245:228812:227515,CSc1cccc(F)c1-c1c(-c2cc(OC(C)C)cnc2F)ccnc1C,SKRUNUKPTYEDNB-UHFFFAOYSA-N
rxn:5:198245:229239:226378,CSc1ccsc1-c1c(-c2ccnc(-c3ccncc3)c2)ccnc1C,YAGCRXUFSJFZIC-UHFFFAOYSA-N
rxn:5:198245:227034:227060,Cc1ccc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)cc1OC(C)C,CGNSJQCSJVFCDG-UHFFFAOYSA-N
rxn:1:48425:31999,CC1(C)OB(c2cncnc2-c2cn(CC(O)C(O)c3cscc3Br)nn2)OC1(C)C,CJERKDDNOASEFL-UHFFFAOYSA-N
rxn:1:42388:3315,Clc1cc(C#CCn2cc(CNCCBr)nn2)cc(Cl)c1Cl,QSSZNNTTXSFDDK-UHFFFAOYSA-N
rxn:1:42388:6098,Cc1nc(Cl)c(OCc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)nc1C,DFLYIFHTBQBMSB-UHFFFAOYSA-N
rxn:1:42377:5913,Nc1nc(Cl)c(N)c(OCc2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)n1,VBLOUGUDXSOOSY-UHFFFAOYSA-N
rxn:1:42378:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4c(Cl)cc(F)cc4Cl)nn3)nc2)OC1(C)C,RBZMYBVOECKECU-UHFFFAOYSA-N
rxn:1:61052:29057,CC(O)C1CCN(C(=O)Cn2cc(C(CC=C(F)B3OC(C)(C)C(C)(C)O3)C3CC3)nn2)C1,DXBPZVZYPIUSGZ-UHFFFAOYSA-N
rxn:1:42388:11740,CC(CN)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,IYJXXYCRNZVDLJ-UHFFFAOYSA-N
rxn:1:61059:29055,COCC1CCN(C(=O)Cn2cc(CC3(C=C(F)B4OC(C)(C)C(C)(C)O4)CCC3)nn2)C1,CUFDWGHRZUWREE-UHFFFAOYSA-N
rxn:1:59588:24238,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(Br)ccc3I)nn2)C(F)(F)F)OC1(C)C,PHEYBBMPMGAZMJ-UHFFFAOYSA-N
rxn:1:42109:38709,O=C1N[C@@H](c2cn(CC#Cc3cccc(Cl)c3Cl)nn2)CO1,CUVKIPVBOGBJSV-GFCCVEGCSA-N
rxn:1:42379:31313,O=c1ccc(-c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)n[nH]1,YSFBZZDNPSLIFE-UHFFFAOYSA-N
rxn:1:59615:18723,Cc1cnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Br)cc3)nn2)cc1C1CC1,YRVSHFXWLDHWOY-UHFFFAOYSA-N
rxn:1:42377:2153,CC1(C(=O)c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CCNC1,PHMLGAPOFXWKGE-UHFFFAOYSA-N
rxn:1:42377:22595,N#Cc1cnn(Cc2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)c1Cl,FRXVPEPJYJWABT-UHFFFAOYSA-N
rxn:1:42379:2151,O=C(CCNC1CC1)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,SIKJVOUTNUWAKY-UHFFFAOYSA-N
rxn:1:59599:18723,Cc1cnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(F)cc3)nn2)cc1C1CC1,RWCRYNBTVZHQLG-UHFFFAOYSA-N
rxn:1:42388:28685,O=C1CCC(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)O1,HUWJXJDEXLMHQF-UHFFFAOYSA-N
rxn:1:50351:31878,Cc1cc(C2C(Cn3cc(CB4OC(C)(C)C(C)(C)O4)nn3)C2(F)F)c(Cl)cc1N,ZIZKFRNOVMMIKP-UHFFFAOYSA-N
rxn:1:50282:27741,CC1(C)OB(c2cnc(-c3cn(CC4C(c5cc(Cl)c(O)cc5Cl)C4(F)F)nn3)nc2)OC1(C)C,QHRHZJUTIJOWGO-UHFFFAOYSA-N
rxn:1:42120:23907,OC[C@H]1C[C@@H]1c1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,VUJURVMZRYEVSH-NEPJUHHUSA-N
rxn:1:47232:771,OC(Cn1cc(CCC2(CCI)N=N2)nn1)C(O)c1cc(Cl)cc(Cl)c1Cl,DDDCVMFLEXTGIC-UHFFFAOYSA-N
rxn:1:42379:2232,CC(NC1CC1)C(=O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,OHZJBUQIBSELLC-UHFFFAOYSA-N
rxn:1:43662:1369,O=c1cnc(-c2cn(CC#Cc3cc(Cl)cc(Br)c3)nn2)c[nH]1,UGYNIBSMDAUHHD-UHFFFAOYSA-N
rxn:1:55204:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cccc(Cl)c4Cl)nn3)c2)OC1(C)C,MIVMQMPDKWDLKS-UHFFFAOYSA-N
rxn:1:42119:31313,O=c1ccc(-c2cn(CC#Cc3cc(Cl)cc(Cl)c3)nn2)n[nH]1,IOSARLFENBONPF-UHFFFAOYSA-N
rxn:1:42379:3659,CC1(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CCNC1,QLEQXTLNEWOPEI-UHFFFAOYSA-N
rxn:1:42377:8816,N[C@H](CO)CCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,LVRCKZVQRAKMIJ-NSHDSACASA-N
rxn:1:42389:24116,O=c1c(Cl)nccn1Cc1cn(CC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,BYKRANPXFDAKHD-UHFFFAOYSA-N
rxn:1:42109:809,O=C1NC(c2cn(CC#Cc3cccc(Cl)c3Cl)nn2)CO1,CUVKIPVBOGBJSV-UHFFFAOYSA-N
rxn:1:50424:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(Cl)c(N)c(Cl)c4)C3(F)F)nn2)OC1(C)C,HYRAUJPHZHIVSH-UHFFFAOYSA-N
rxn:1:49772:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(Cl)ccc4Cl)C3(F)F)nn2)OC1(C)C,HCXBEFXWKCKHQT-UHFFFAOYSA-N
rxn:1:55863:27741,CC1(C)OB(c2cnc(-c3cn(CC4CC4c4cc(Cl)c(N)cc4Cl)nn3)nc2)OC1(C)C,SZHKDZVLSVSVKC-UHFFFAOYSA-N
rxn:1:42109:8588,Clc1cccc(C#CCn2cc(CCC3(CCBr)N=N3)nn2)c1Cl,WLQQUJQWZCCRIQ-UHFFFAOYSA-N
rxn:1:42388:809,O=C1NC(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CO1,JOFIQKIQCJSPPH-UHFFFAOYSA-N
rxn:1:55533:38747,Cc1cnc(-c2cn(CC3CC3c3cc(Cl)cc(Cl)c3Cl)nn2)nc1,MRDYWMABQZJLKN-UHFFFAOYSA-N
rxn:1:59616:27933,CC1(C)OB(C(F)=C(Cn2cc(CNC(=O)c3cnc(Cl)c(Cl)c3)nn2)c2cccs2)OC1(C)C,AYAAPSNXHSXTDO-UHFFFAOYSA-N
rxn:1:49259:29055,CC1(C)OB(C(F)=CC2(Cc3cn(CCC(O)C(O)c4cc(Cl)ncc4Br)nn3)CCC2)OC1(C)C,SJBXRGHSDDEFBZ-UHFFFAOYSA-N
rxn:1:42388:11935,CC(O)C(C)Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SEUATBFNYFEMFI-UHFFFAOYSA-N
rxn:1:42379:39832,NC(c1cccc(Cl)c1)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,IVKXIWZDFIAAKM-UHFFFAOYSA-N
rxn:1:42120:31313,O=c1ccc(-c2cn(CC#Cc3ccc(Cl)c(Cl)c3)nn2)n[nH]1,CHXYBAJGDSWORR-UHFFFAOYSA-N
rxn:1:55715:27741,CC1(C)OB(c2cnc(-c3cn(CC4CC4c4cc(Cl)cc(Cl)c4O)nn3)nc2)OC1(C)C,YDSIGDUSJMLHMQ-UHFFFAOYSA-N
rxn:3:62154:9202:75114,Cc1cccc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,KEJMIYWIKZAOJM-NWWHJBCNSA-N
rxn:3:60588:38974:141801,CC(C)C[C@H](C(=O)NC1(C2CCC(F)(F)CC2)CC1)n1cc(-c2cscn2)nn1,HURVNUKOQZEXBZ-QGZVFWFLSA-N
rxn:3:61918:38974:136177,CSCC[C@@H](C(=O)NC1CC12C1CC3CC(C1)CC2C3)n1cc(-c2cscn2)nn1,ZNHDYSOEYBHMKY-LVIFKSFGSA-N
rxn:3:59969:6419:99758,COC(C)(CNC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(-c5ccncc5)s4)nn3)[C@@H]1C2)CC1C2CC3CC(C2)CC1C3,KWFOZCYSCQQEAY-ZKKBSXMDSA-N
rxn:3:60580:38974:75114,C=CC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,BCXWVLWTEGYKDN-RCYIBSFFSA-N
rxn:3:61918:3054:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2cscc2C)nn1,XVMKQUPXPPRUJP-KRWDZBQOSA-N
rxn:3:59969:3295:111154,CCn1cnc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)C)cc5)C5CCCC5)C[C@@H]34)nn2)c1,YXHKYVLESWDLKG-PBPLDAPSSA-N
rxn:3:59969:30313:78295,CCCc1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccn(CC)n5)nn4)[C@@H]2C3)C2CCCC2)cc1,SKRUVALHSLTNBL-LOVKFMPRSA-N
rxn:3:61918:1305:86076,CSCC[C@@H](C(=O)NCC1(C)CC(C)(C)CC(F)(F)C1)n1cc(-c2cc(C)ns2)nn1,KQNYBSVIXLPETO-DJZRFWRSSA-N
rxn:3:49499:39781:129022,Cc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)n1,AMOGLEORKPNXHX-YPPWXEPUSA-N
rxn:3:62154:39781:75114,Cc1ccnc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,MGTZWFGMHIXEPV-HCIXVMDOSA-N
rxn:3:59446:17548:96051,CCn1nc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)cc1C,KMWUGJKTLSDBKP-VMEADTCKSA-N
rxn:3:49499:7196:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccn4nccc4n3)nn2)C1,MYIUAPCAOPGEEX-DVCHPTAKSA-N
rxn:3:62550:38364:72266,CCC(C)[C@@H](NC(=O)[C@@H]1CC[C@H]1Cn1cc(-c2cn3ccnc3cn2)nn1)c1ccc(C(C)C)cc1,AXJZEENDFJKEOL-DDSBAHEZSA-N
rxn:3:59969:29088:89752,CCCC1(NC(=O)[C@@]23C[C@@H](n4cc(-c5csc(C)n5)nn4)[C@@H]2C3)CCC(F)(F)CC1,WHVPTBVMWNJOJP-NQYLQCIDSA-N
rxn:3:55763:39395:119221,Cc1cc(C)cc(C2(NC(=O)c3ncc(C4CC4Cn4cc(-c5cncs5)nn4)cn3)CCCCCC2)c1,ATMYMQADAXJMGS-UHFFFAOYSA-N
rxn:3:61930:5439:134808,CCC1CCCC(C)(CNC(=O)[C@@H](CCSC)n2cc(-c3csnc3C)nn2)C1,DOSQAANRKXEIFK-IPFXWSOASA-N
rxn:3:59969:39443:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@@]12C[C@@H](n3cc(-c4ccns4)nn3)[C@@H]1C2,AGFOUVCDGQFYAZ-URYSQIJNSA-N
rxn:3:59446:22935:96051,Cc1cnc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)cc1C,XTJOFRRCCLWSOO-DYLNNJTGSA-N
rxn:3:61918:31765:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csc(C#N)c2)nn1,BHXZUPGBGUOKSV-KHUJTOSSSA-N
rxn:3:61930:39405:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccncn2)nn1,GYCQEXIRVLAILB-OKCONYPQSA-N
rxn:3:61930:38974:92200,CSCC[C@H](C(=O)NC1CCC(C)(C)C(C)C1)n1cc(-c2cscn2)nn1,SVVCRYPIZRBBHD-MQBCKMQZSA-N
rxn:3:60580:39443:89752,C=CC[C@@H](C(=O)NC1(CCC)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,PVVWLAPTYLPJTJ-HNNXBMFYSA-N
rxn:3:62284:38974:120874,CC(C)C[C@@H](C(=O)NCC1CC2(C1)C(F)(F)C21CCC1)n1cc(-c2cscn2)nn1,MVTGMKRZDDJOEQ-WSGJVKOYSA-N
rxn:3:49499:32082:91132,Cn1ncc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C3)nn2)n1,NKZLEXKIXZMRHP-UKVKZGPHSA-N
rxn:3:62154:5439:75114,Cc1nscc1-c1cn([C@@H](C)C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,NZSZLAIWPTXVIW-ZRJPUHPMSA-N
rxn:3:61918:35065:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccs2)nn1,UONYEHUPYCCDJM-ZHXJGIKISA-N
rxn:3:61930:38764:136608,CSCC[C@H](C(=O)NC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2nc(C)cs2)nn1,SYJLMDRIDRQOCO-BBNCNGQNSA-N
rxn:3:61929:9202:75114,Cc1cccc(-c2cn([C@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,KEJMIYWIKZAOJM-SKGONHLFSA-N
rxn:3:61918:29088:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csc(C)n2)nn1,DRYBOFAWPYUWLS-YNOPKWGLSA-N
rxn:3:61930:29088:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csc(C)n2)nn1,DRYBOFAWPYUWLS-OKCONYPQSA-N
rxn:3:59446:22934:96051,Cc1cc(C)nc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)c1,YWOYAGPFUQMYNX-DYLNNJTGSA-N
rxn:3:60054:38364:91897,CCC(C)c1ccc(C(NC(=O)C23CC(Cn4cc(-c5cn6ccnc6cn5)nn4)(C2)C3)C(C)C)cc1,BXQFTILZKKWNRU-UHFFFAOYSA-N
rxn:3:61930:7805:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2csc(CF)n2)nn1,BPRFAWCVAWPOKE-OAHLLOKOSA-N
rxn:3:49499:7654:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@H](Cn2cc(-c3ncnc4ccsc34)nn2)C1,BEMOVTCCQHTUHO-NAXHQFQBSA-N
rxn:3:61918:32701:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cnc(F)cn2)nn1,CPNMZKZDPLXXIZ-BCFMNPPPSA-N
rxn:3:60054:5970:69103,Cn1cc(-c2ccc(-c3cn(CC45CC(C(=O)NC6(C7CC8CCC7C8)CC6)(C4)C5)nn3)cc2)cn1,FVYYJQOOVAOXEF-UHFFFAOYSA-N
rxn:3:62550:6440:69103,Cn1cncc1-c1ccc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC3(C4CC5CCC4C5)CC3)nn2)cc1,VKYHRLZSDHKLGZ-AEFCRUDXSA-N
rxn:3:62284:38974:140102,CC(C)C[C@@H](C(=O)NC[C@@H]1CCCC[C@]12CC2(F)F)n1cc(-c2cscn2)nn1,UBRAQOQEEUPYLR-FNHZYXHNSA-N
rxn:3:60054:465:97982,CCOc1cccc([C@H](NC(=O)C23CC(Cn4cc(-c5cc(C)ccn5)nn4)(C2)C3)C2CCCC2)c1,ATAJSXMGICVQBV-CSJMBUEXSA-N
rxn:3:59969:39281:134430,CC(C)c1cccc(OCC(NC(=O)[C@@]23C[C@@H](n4cc(-c5nccn5C)nn4)[C@@H]2C3)C(C)(C)C)c1,QTOACSGDCRWGHA-LRHSSPJNSA-N
rxn:4:208147:227337,CC(C)Oc1ccc(F)cc1-c1c(Cl)cncc1[N+](=O)[O-],LIXWAKDWBIPCKW-UHFFFAOYSA-N
rxn:4:218098:226110,Cc1ccc(OCC(C)C)c(-c2cnc3cncc(Cl)n23)c1,LADZFXSHTBNRGB-UHFFFAOYSA-N
rxn:4:206887:228597,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2c(C)cccc2C#N)n1,RTJWXKVSHJMTJY-UHFFFAOYSA-N
rxn:4:215391:228823,Cc1cc(F)c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)cc1Cl,FHFSFGBUXPRBCC-UHFFFAOYSA-N
rxn:4:221032:228486,O=[N+]([O-])c1cc(F)cc(-c2nnc3c(Cl)[nH]cnc2-3)c1,XTMRAOCGZOCBTC-UHFFFAOYSA-N
rxn:4:206887:228888,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)ncc2F)n1,UVXKOGAINLMKBA-UHFFFAOYSA-N
rxn:4:211527:227242,CCCOc1cccc(F)c1-c1c[nH]c2cncc(Cl)c12,JNSWMNFMMUSCMC-UHFFFAOYSA-N
rxn:4:186402:226655,O=C(OCc1ccccc1)c1ccnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,JYRXCWSKQBZRNK-UHFFFAOYSA-N
rxn:4:220837:226344,COc1cc(-c2c[nH]c3ncnc(C#N)c23)c(C2CC2)cc1Cl,PQMVPPMLIGHINB-UHFFFAOYSA-N
rxn:4:208147:227275,CCCOc1c(F)cccc1-c1c(Cl)cncc1[N+](=O)[O-],NVAYIIZKQARZOP-UHFFFAOYSA-N
rxn:4:220837:225206,Cc1cc(C2CC2)c(-c2c[nH]c3ncnc(C#N)c23)cc1C(F)(F)F,IBTLXPZFRQNQLD-UHFFFAOYSA-N
rxn:4:218098:226655,Clc1cnc(N2CCCC2)c(-c2cnc3cncc(Cl)n23)c1,MWLMNTZCNFORFY-UHFFFAOYSA-N
rxn:4:208157:227331,CC(C)Oc1cccc(F)c1-c1c([N+](=O)[O-])ccnc1Cl,BAQFVHCXQVUECC-UHFFFAOYSA-N
rxn:4:208147:226298,O=[N+]([O-])c1cncc(Cl)c1-c1ccc(F)cc1OCC1CC1,IIANBLJJORJXLW-UHFFFAOYSA-N
rxn:4:188602:228951,CCOc1c(-c2ccc(Cl)c(F)c2F)ccc(F)c1[N+](=O)[O-],IUBWLHKUOSLYFU-UHFFFAOYSA-N
rxn:4:218098:228011,Clc1cccc(C2CC2)c1-c1cnc2cncc(Cl)n12,PPCOYHNQDKERLA-UHFFFAOYSA-N
rxn:4:208147:227253,CCCOc1ccc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],AKNSMRIAPWWLNK-UHFFFAOYSA-N
rxn:4:208147:228022,CC(C)c1ccc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],BVEFWVBWMANBHE-UHFFFAOYSA-N
rxn:4:220837:226347,Cc1cc(-c2c[nH]c3ncnc(C#N)c23)c(OC(C)C)cc1F,RTENNRKJEWZSFE-UHFFFAOYSA-N
rxn:4:208147:227363,CC(C)Oc1c(F)cccc1-c1c(Cl)cncc1[N+](=O)[O-],PBODWRSXVSLAFK-UHFFFAOYSA-N
rxn:4:208147:227335,CC(C)Oc1cc(Cl)ccc1-c1c(Cl)cncc1[N+](=O)[O-],RMRGLTFWXIUKDJ-UHFFFAOYSA-N
rxn:4:220837:227332,CC(C)Oc1ccc(Cl)cc1-c1c[nH]c2ncnc(C#N)c12,WOMFJYFZWKTUON-UHFFFAOYSA-N
rxn:4:208147:227331,CC(C)Oc1cccc(F)c1-c1c(Cl)cncc1[N+](=O)[O-],ANNAMBGQHYUYHV-UHFFFAOYSA-N
rxn:4:218098:227369,Fc1ccc(OC2CC2)c(-c2cnc3cncc(Cl)n23)c1,SJHIIWVCNLTEGE-UHFFFAOYSA-N
rxn:4:220837:226311,CCCOc1ccc(C)c(F)c1-c1c[nH]c2ncnc(C#N)c12,VDRCCTHTSXVLTQ-UHFFFAOYSA-N
rxn:4:208147:226608,CC(C)Oc1c(-c2c(Cl)cncc2[N+](=O)[O-])ccc(F)c1F,CHRGCONRRTYPNZ-UHFFFAOYSA-N
rxn:4:208147:227332,CC(C)Oc1ccc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],AJUICWXAGUZFRH-UHFFFAOYSA-N
rxn:4:208147:227990,CC(C)c1cc(Cl)ccc1-c1c(Cl)cncc1[N+](=O)[O-],YTORATNUVZUDHM-UHFFFAOYSA-N
rxn:4:208404:226655,Cc1cncc([N+](=O)[O-])c1-c1cc(Cl)cnc1N1CCCC1,IXAFHLHUKIAJIQ-UHFFFAOYSA-N
rxn:4:181429:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc(C3CC3)c2)c(F)cc1Cl,DTWIAGZXGFIRPY-UHFFFAOYSA-N
rxn:4:195166:226086,CCCCCOc1cccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])c1,ZSSUAJIIGIXZFZ-UHFFFAOYSA-N
rxn:4:208157:227332,CC(C)Oc1ccc(Cl)cc1-c1c([N+](=O)[O-])ccnc1Cl,RIYHEYCVPQYJNG-UHFFFAOYSA-N
rxn:4:208147:227336,CC(C)Oc1cc(F)ccc1-c1c(Cl)cncc1[N+](=O)[O-],IJLSCPVCATZYMX-UHFFFAOYSA-N
rxn:3:59969:37715:95143,CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cccc(N(C)C)n4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,QDRUNSYCDIKIBI-LVBNKXHCSA-N
rxn:3:61929:465:75114,Cc1ccnc(-c2cn([C@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)c1,TWMUYDDDNCSMDV-SKGONHLFSA-N
rxn:3:59969:6388:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc5nccn5n4)nn3)[C@@H]1C2,MKAPKVRNCHMLCG-GCPJEHQFSA-N
rxn:3:59446:39443:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@@H](n2cc(-c3ccns3)nn2)C1,QXWIFPUJVGGZTM-KTGFKPGQSA-N
rxn:3:49499:5970:69103,Cn1cc(-c2ccc(-c3cn(C[C@H]4C[C@H](C(=O)NC5(C6CC7CCC6C7)CC5)C4)nn3)cc2)cn1,LNNRZALSIZZFRR-OVNSMXKFSA-N
rxn:3:62550:6409:69103,O=C(NC1(C2CC3CCC2C3)CC1)[C@@H]1CC[C@H]1Cn1cc(-c2ccc(-c3ccncc3)cc2)nn1,JIZIQYYQOWFTMX-BUWCSBMXSA-N
rxn:3:61918:35036:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ccncc2)nn1,CTNCQOFDKDAUNB-KRWDZBQOSA-N
rxn:3:61918:29088:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2csc(C)n2)nn1,KCFWAIGATHEDEE-INIZCTEOSA-N
rxn:3:61930:38974:130240,CSCC[C@H](C(=O)NC1CCCC(C)(C)CC1)n1cc(-c2cscn2)nn1,NRVYCYVGGMMBBI-FBMWCMRBSA-N
rxn:3:60580:38974:92353,C=CC[C@@H](C(=O)NCCC1CCC(C)(C)C1C)n1cc(-c2cscn2)nn1,YWRVGWSTLZDGOG-JMLCCBQJSA-N
rxn:3:60582:39443:89752,C=CC[C@H](C(=O)NC1(CCC)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,PVVWLAPTYLPJTJ-OAHLLOKOSA-N
rxn:3:61929:39781:75114,Cc1ccnc(-c2cn([C@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,MGTZWFGMHIXEPV-YTZNKEMCSA-N
rxn:3:61929:12067:75114,CCc1csc(-c2cn([C@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,UTOZDLOAXIBUAW-RYKHSNQASA-N
rxn:3:59969:24164:68586,CCC(C)C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccn(C)n4)nn3)[C@@H]1C2)c1ccc(C(C)(C)C)cc1,XYXKLWDIQUCKPK-NBZXEFPWSA-N
rxn:3:61918:24882:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ccccn2)nn1,VUSJVQWVVPNOEN-KRWDZBQOSA-N
rxn:3:60582:38765:82746,C=CC[C@H](C(=O)NC1(CC2CC2)CCC(F)(F)CC1)n1cc(-c2cnc(C)s2)nn1,HMKCLBZDRBIJRQ-QGZVFWFLSA-N
rxn:3:62154:29088:75114,Cc1nc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)cs1,FSFXYKWLLDAVGS-ATSPSXGQSA-N
rxn:3:59446:7400:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H](n2cc(-c3cc4n(n3)CCC4)nn2)C1,BAZXQYYVQFIAJY-KKNVJQEVSA-N
rxn:3:62284:27843:75114,Cc1ccc2nc(-c3cn([C@@H](CC(C)C)C(=O)NCC4C5C6CC7C8CC(C75)C4C86)nn3)ccc2c1,QHASDORNPXKKPY-ALWMTISTSA-N
rxn:3:62550:38364:112447,CCC(C)[C@H](NC(=O)[C@@H]1CC[C@H]1Cn1cc(-c2cn3ccnc3cn2)nn1)c1ccc(C(C)C)cc1,AXJZEENDFJKEOL-KHXSJCFRSA-N
rxn:3:59446:22937:96051,CCc1cccc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)n1,DWQOTJFGCOXPOQ-NJZXUXGOSA-N
rxn:3:59969:9202:100064,Cc1cccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C(C)C)C[C@@H]34)nn2)n1,CVPZISNQPVYVPW-LOVKFMPRSA-N
rxn:3:43458:38974:107606,CCOCC(C(=O)NCC(C)(C)C1CCC(F)(F)C1)n1cc(-c2cscn2)nn1,NHPIIHXJBZUFEJ-UHFFFAOYSA-N
rxn:3:62154:12067:75114,CCc1csc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)n1,UTOZDLOAXIBUAW-JFLNFSQQSA-N
rxn:3:61930:5439:88774,CSCC[C@H](C(=O)NCCC1CCCC12CC2)n1cc(-c2csnc2C)nn1,CEWVOUJGTBSXPR-KPMSDPLLSA-N
rxn:3:61930:38974:77417,CSCC[C@H](C(=O)NCC1CC2(C1)CC1(CCC1)C2)n1cc(-c2cscn2)nn1,XJQOGGQSLABEKK-GOSISDBHSA-N
rxn:3:61918:38974:70961,CSCC[C@@H](C(=O)N[C@@H](C)C12C3C4C5C3C1C5C42)n1cc(-c2cscn2)nn1,JHDLXBWUGNTSJF-KESNABIUSA-N
rxn:3:60580:39395:86610,C=CC[C@@H](C(=O)NCC1CCCC(C)(C)CC1)n1cc(-c2cncs2)nn1,LZLVOUCGPRULPC-LWKPJOBUSA-N
rxn:3:61918:1305:137124,CSCC[C@@H](C(=O)NCC1(F)CCC2(CC1)CC2)n1cc(-c2cc(C)ns2)nn1,TXRYTSVRUHNJTG-INIZCTEOSA-N
rxn:3:49485:39443:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C1CC(n2cc(-c3ccns3)nn2)C1,QXWIFPUJVGGZTM-UHFFFAOYSA-N
rxn:3:59446:7654:134209,CCCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@@H](n2cc(-c3ncnc4ccsc34)nn2)C1,FCFOFGCTFIXPFB-XWPYFDQUSA-N
rxn:3:60054:7402:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CC(Cn3cc(-c4cc5ccccn5n4)nn3)(C1)C2,RLWPZSXRCNOIIH-UHFFFAOYSA-N
rxn:3:60582:38974:140127,C=CC[C@H](C(=O)N[C@@H](C)C1CCC(C)CC1)n1cc(-c2cscn2)nn1,KWRDOTKTGXZGIL-JEGBIIHOSA-N
rxn:3:61918:35065:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2cccs2)nn1,MVNRJGVOSRVIFX-HNNXBMFYSA-N
rxn:3:60054:38205:96311,Cc1ccc(-c2cn(CC34CC(C(=O)N[C@@H](c5ccc(OC(C)(C)C)cc5)C5CC5)(C3)C4)nn2)nc1,ABSZVMJDGLIPCQ-DYHAMKINSA-N
rxn:3:49499:1299:66398,Cc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)nn1C,LFZNSBZNPSXMDJ-QOLKUTSPSA-N
rxn:3:61918:3054:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscc2C)nn1,RDYXCMUMBVRDAJ-ZSGMMCRBSA-N
rxn:3:59937:39005:134430,CC(C)c1cccc(OCC(NC(=O)C23CCC(n4cc(-c5cnccn5)nn4)C2C3)C(C)(C)C)c1,UOKRSMQPEJFYBC-UHFFFAOYSA-N
rxn:3:61930:38974:127901,CSCC[C@H](C(=O)NC(C)(C)CC(F)(F)C1CCC1)n1cc(-c2cscn2)nn1,WKKJQIVRRHQGQS-MRXNPFEDSA-N
rxn:2:167894:85480,Cc1nn(-c2ccccn2)c(NC(CC(C)C)c2ncnn2C)c1C1CC1,RCEJCCKREABZIZ-UHFFFAOYSA-N
rxn:2:143076:110539,CCc1ccnc(-n2nc(CC)c(CC)c2NC(C)c2nsnc2C)c1,CONJUPVLVJRJDJ-UHFFFAOYSA-N
rxn:2:144937:171178,Cc1c(-c2ccsc2C(C)Nc2ncc3nc(C)n(C4CCCC4)c3n2)ccc2cc[nH]c12,RXZQAYGBXOZFCC-UHFFFAOYSA-N
rxn:2:166024:110070,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1ccccc1OC,KXSIESPWYRDSLZ-UHFFFAOYSA-N
rxn:2:162511:137784,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(c2ncnn2C)C2CC2)n1,LTINDVYVEFIVCS-UHFFFAOYSA-N
rxn:2:149908:129116,CCc1cccc(-n2nc3c(c2NC(C)c2cnc4n(c2=O)CCS4)C(C)CC3)n1,ATZALWNGGFKACQ-UHFFFAOYSA-N
rxn:2:166872:137784,CCc1nn(-c2cc(C)ccn2)c(NC(c2ncnn2C)C2CC2)c1C1CC1,ONTPNIVFSPSCHE-UHFFFAOYSA-N
rxn:2:161880:70399,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(c2cscn2)C2CC2)n1,UEBIQACDDNOKFC-UHFFFAOYSA-N
rxn:2:148948:102564,CCCc1ccnc(-n2nc(C)c(CC)c2NC(c2cn[nH]c2)C2CC2)c1,AULHXJPFYADLFI-UHFFFAOYSA-N
rxn:2:161880:67202,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2cnco2)n1,UPEUORWPHZSGDK-UHFFFAOYSA-N
rxn:2:146467:110539,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2nsnc2C)c1C(C)C,GMVPLVUERRRTAK-UHFFFAOYSA-N
rxn:2:163605:99165,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2sc3ncnn3c2C)c1,LNHKHNBJYSDWQE-UHFFFAOYSA-N
rxn:2:166249:137784,CCc1nn(-c2cccc(C)n2)c(NC(c2ncnn2C)C2CC2)c1C1CC1,CFJNUXCLYPMFRL-UHFFFAOYSA-N
rxn:2:162180:130269,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(c2nc(C)cs2)C2CC2)n1,YLEDCZJZHXBHPL-UHFFFAOYSA-N
rxn:2:151940:79715,COc1cnn(-c2csc(C(C)Nc3c4c(nn3-c3cccc(C)n3)CCC4C)n2)c1,TYUBVOIQIXZZTN-UHFFFAOYSA-N
rxn:2:149908:89937,CCc1cccc(-n2nc3c(c2NC(C)c2cnn(-c4ccccn4)c2)C(C)CC3)n1,GWRGUBOOWBUAQR-UHFFFAOYSA-N
rxn:2:165231:110539,CCc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)nc1,ZOTXFUMZAJSCRY-UHFFFAOYSA-N
rxn:2:161880:111593,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2cscn2)n1,AVQPORCQAHRWEZ-UHFFFAOYSA-N
rxn:2:161880:111389,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(c2cnn[nH]2)C2CC2)n1,RHTRYUQPEBXEEW-UHFFFAOYSA-N
rxn:2:161880:100687,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(c2cocn2)C2CC2)n1,HGYPIRUTJXTCKF-UHFFFAOYSA-N
rxn:2:161880:72004,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2cocn2)n1,YSUMZGHHZHOSNX-UHFFFAOYSA-N
rxn:2:161880:68873,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2c[nH]cn2)n1,YVPCIDKEBFNMAN-UHFFFAOYSA-N
rxn:2:165879:111389,CCc1nn(-c2cccc(C)n2)c(NC(c2cnn[nH]2)C2CC2)c1C(C)C,BUXQSYAYDWDYNA-UHFFFAOYSA-N
rxn:2:166024:120004,CCC(Nc1cn2c(-c3sccc3C)nnc2cn1)c1cc(C)cc(C)c1,PCJSNDYOMTXWMV-UHFFFAOYSA-N
rxn:2:162740:85480,CCc1c(C)nn(-c2cc(C)ccn2)c1NC(CC(C)C)c1ncnn1C,USJHCKHNPIJQQC-UHFFFAOYSA-N
rxn:2:151276:102564,CCc1cccc(-n2nc(C)c(CC)c2NC(c2cn[nH]c2)C2CC2)n1,HPTFLDKQPIYTAG-UHFFFAOYSA-N
rxn:2:158735:85480,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(CC(C)C)c2ncnn2C)c1,SWHAFRHYNHDLFH-UHFFFAOYSA-N
rxn:2:104393:164917,Cc1cccc2[nH]c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)nc12,PHEGVKUUXQCSKO-UHFFFAOYSA-N
rxn:2:66606:114288,CCc1nn(-c2ccccn2)c(NC(CC)c2ncnn2C)c1C(C)C,KRCDXEGRPRJEMR-UHFFFAOYSA-N
rxn:2:162180:137784,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(c2ncnn2C)C2CC2)n1,OYULVGSRWGQMNO-UHFFFAOYSA-N
rxn:2:120132:131945,CC1(C)CC(Nc2nc(-c3nncn3C3CCCC3)n[nH]2)c2sccc2O1,AJPATZZXHRPBBZ-UHFFFAOYSA-N
rxn:2:166024:78218,Cc1ccsc1-c1nnc2cnc(NC(C)c3cccc4cccnc34)cn12,XPWPSASNQJLYIX-UHFFFAOYSA-N
rxn:2:147195:110571,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2[nH]cnc2C)c1,OYRPIWROUUIVNJ-UHFFFAOYSA-N
rxn:2:151276:98229,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2ccc[nH]c2=O)n1,MZRCVUSBHQFJDI-UHFFFAOYSA-N
rxn:2:151276:91936,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2cc[nH]n2)n1,LYKCCIITDUMVQC-UHFFFAOYSA-N
rxn:5:195450:228606:225656,CCc1ccc(F)c(-c2c(C(C)=O)ccnc2-c2cncc(N3CCCCC3C)c2)c1,QJNNTCNSAAKONT-UHFFFAOYSA-N
rxn:5:198444:227034:225834,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cc(N4CCCCC4)ncc3F)c12,ZTRDKRQZTHVYND-UHFFFAOYSA-N
rxn:5:195451:225656:227839,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1c(C)cccc1C1CC1,DBMAITVVMIVWOA-UHFFFAOYSA-N
rxn:5:195451:225655:228812,CSc1cccc(F)c1-c1c(C(C)=O)ccnc1-c1cncc(N2CCC(C)CC2)c1,CIMVUCWDHSSAFH-UHFFFAOYSA-N
rxn:5:198443:226405:229013,c1cc(-c2ccncn2)cc(-c2csc3nccc(-c4sccc4C4CC4)c23)c1,DYFDSYWIEHVDPT-UHFFFAOYSA-N
rxn:5:198444:227034:227392,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-n4cccc4)c3)c12,ONDHBBFQBTVRFE-UHFFFAOYSA-N
rxn:5:198248:225464:227331,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1c(F)cccc1OC(C)C,RFQWWTXEAHCWEP-UHFFFAOYSA-N
rxn:5:198248:222981:228623,Cc1nccc(-c2ccnc(NC3CCCCC3)c2)c1-c1sccc1C1CCC1,RWVVNMWVSVBXEN-UHFFFAOYSA-N
rxn:5:198444:228020:227633,Fc1cccc(C2CC2)c1-c1coc2nccc(-c3ccc(-c4ncccn4)s3)c12,DDWKBXSCGAGOJF-UHFFFAOYSA-N
rxn:5:198405:229203:227650,CCc1ccsc1-c1coc2ccnc(-c3cncc(-c4cncs4)c3)c12,LKPLSLWTBOQESF-UHFFFAOYSA-N
rxn:5:195450:227036:226150,CC(=O)c1ccnc(-c2cccc(SC3CCCC3)c2)c1-c1cc(C2CC2)ccc1C#N,GPXFHOAMYOJERT-UHFFFAOYSA-N
rxn:5:198444:228991:227647,CCCc1sccc1-c1coc2nccc(-c3ccnc(-c4cscn4)c3)c12,QMGFPBMRWYDYRX-UHFFFAOYSA-N
rxn:5:198248:226362:226601,Cc1nccc(-c2cccc(-c3ccn(C)n3)c2)c1-c1c(OC(C)C)ccc(F)c1F,IDZLKTCGYREKQF-UHFFFAOYSA-N
rxn:5:198443:227034:229251,Cc1cc(-c2ccnc3scc(-c4c(C#N)cccc4C4CC4)c23)ncn1,IZBKJCKFSPFNKM-UHFFFAOYSA-N
rxn:5:195451:225641:228623,CC(=O)c1ccnc(-c2ccnc(N3CCCC(C)C3)c2)c1-c1sccc1C1CCC1,XMLZOQJFGQNWMX-UHFFFAOYSA-N
rxn:5:198417:228623:222422,O=c1[nH]cc(-c2ccnc3cc(-c4sccc4C4CCC4)sc23)c(=O)[nH]1,UNMSRVHEQMDEDA-UHFFFAOYSA-N
rxn:5:198248:223132:228007,Cc1nccc(-c2cccc(N3CCNCC3)c2)c1-c1cc(F)ccc1C1CC1,QJNDHPAHRCOKNS-UHFFFAOYSA-N
rxn:5:198443:229013:228709,Cc1cc(-c2ccnc3scc(-c4sccc4C4CC4)c23)cc(C#N)n1,RAGHDHIFPGEUOE-UHFFFAOYSA-N
rxn:5:195451:225656:227058,COc1ccc(C2CC2)cc1-c1c(C(C)=O)ccnc1-c1cncc(N2CCCCC2C)c1,ZHNQUMPUOAWWOI-UHFFFAOYSA-N
rxn:5:198245:228435:227638,CSc1ccc(F)c(F)c1-c1c(-c2cc(-c3ncccn3)cs2)ccnc1C,WRZKGLLTTKTDJU-UHFFFAOYSA-N
rxn:5:198443:228020:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3c(F)cccc3C3CC3)c12,HLLDFFAPNVTFDV-UHFFFAOYSA-N
rxn:5:195450:227034:229083,CC(=O)c1ccnc(-c2cnc(C(C)C)o2)c1-c1c(C#N)cccc1C1CC1,AWLFNPSJMNAJRI-UHFFFAOYSA-N
rxn:5:198248:226360:226601,Cc1nccc(-c2cccc(-c3ccnn3C)c2)c1-c1c(OC(C)C)ccc(F)c1F,PRSZMDRUKMHJDG-UHFFFAOYSA-N
rxn:5:195451:227907:227034,CCC(C)c1cncc(-c2nccc(C(C)=O)c2-c2c(C#N)cccc2C2CC2)c1,MHVMXEUWJFMYPE-UHFFFAOYSA-N
rxn:5:198444:223232:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2occ(-c3cccc(-c4cc[nH]n4)c3)c12,STZOPWMYQZZPMJ-UHFFFAOYSA-N
rxn:5:198443:228334:227034,CCOc1cnc(F)c(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)c1,VDTXFENWVRCUDD-UHFFFAOYSA-N
rxn:5:195450:229239:227958,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1ccnc(C2CCC2)c1,RUBRNMIYDABSNK-UHFFFAOYSA-N
rxn:5:198443:227649:228020,Fc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4nccs4)c3)c12,RVYWYQYBUMRYRA-UHFFFAOYSA-N
rxn:5:198248:227909:227034,CCC(C)c1cc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)ccn1,CYFNXERIDPZGIO-UHFFFAOYSA-N
rxn:5:198444:227034:225508,Cn1nc(C2CC2)c2cc(-c3ccnc4occ(-c5c(C#N)cccc5C5CC5)c34)ccc21,LVJXTHFQLRGXRK-UHFFFAOYSA-N
rxn:5:198248:226375:227034,Cc1nccc(-c2cccc(-c3nccn3C)c2)c1-c1c(C#N)cccc1C1CC1,LLQRWSMRIPEXIY-UHFFFAOYSA-N
rxn:5:198248:225834:229013,Cc1nccc(-c2cc(N3CCCCC3)ncc2F)c1-c1sccc1C1CC1,WDUUABFRVOZGLD-UHFFFAOYSA-N
rxn:5:198444:228127:227300,COc1cccc(C#N)c1-c1coc2nccc(-c3cncc(OC4CCC4)c3)c12,RENQGIPXIDAHOR-UHFFFAOYSA-N
rxn:5:195450:228261:223082,CNS(=O)(=O)c1c(C)cc(-c2nccc(C(C)=O)c2-c2c(SC)ccc(F)c2C)cc1C,CAXBLALHKNLJQW-UHFFFAOYSA-N
rxn:5:198245:228812:227417,CSc1cccc(F)c1-c1c(-c2ccnc(-c3ccsc3)c2)ccnc1C,WHVJAJPTMLVBNW-UHFFFAOYSA-N
rxn:5:198443:227429:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4cccs4)c3)c12,RPAKZHUFVXRQBG-UHFFFAOYSA-N
rxn:5:198443:229308:228623,Cc1cc(-c2csc3nccc(-c4sccc4C4CCC4)c23)on1,AIXQBEFUPQPNPG-UHFFFAOYSA-N
rxn:5:198245:229012:227293,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1sccc1C(C)C,HDJSSGMSCURREG-UHFFFAOYSA-N
rxn:5:198245:229239:225640,CSc1ccsc1-c1c(-c2ccnc(N3CCCCC3C)c2)ccnc1C,FGTKKFUFUREEOX-UHFFFAOYSA-N
rxn:5:195451:225472:228333,COc1nccc(SC)c1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,LTYJIEUVAOATCK-UHFFFAOYSA-N
rxn:4:208157:226601,CC(C)Oc1ccc(F)c(F)c1-c1c([N+](=O)[O-])ccnc1Cl,HRKBAQIPEQWKHA-UHFFFAOYSA-N
rxn:4:218098:228631,Clc1cncc2ncc(-c3ccsc3C3CCC3)n12,SVTXWHWOXBZZSM-UHFFFAOYSA-N
rxn:4:206887:225995,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)ccc2OC(F)(F)F)n1,MLQGIQQVLCYLOQ-UHFFFAOYSA-N
rxn:4:206887:228579,Cc1ccc(C#N)c(-c2cc(C)c(Cl)cc2S(=O)(=O)n2nc(C)cc2C)c1,LDZPGTAJDCTRMX-UHFFFAOYSA-N
rxn:4:188868:226655,CC(C)OC(=O)c1ccnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,TWEXMGAXZSWADQ-UHFFFAOYSA-N
rxn:4:221890:226655,[N-]=[N+]=Nc1ccnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,MFNKUUJUCGWRMP-UHFFFAOYSA-N
rxn:4:208157:226592,CC(C)Oc1cc(F)c(F)cc1-c1c([N+](=O)[O-])ccnc1Cl,DVPKMTXDSAPRSF-UHFFFAOYSA-N
rxn:4:211527:226119,Cc1ccc(OCC2CC2)c(-c2c[nH]c3cncc(Cl)c23)c1,SCKNCADWZKGBHR-UHFFFAOYSA-N
rxn:4:208147:226592,CC(C)Oc1cc(F)c(F)cc1-c1c(Cl)cncc1[N+](=O)[O-],HQFSLEQRIOJXBP-UHFFFAOYSA-N
rxn:4:185960:226655,CCCOC(=O)c1ccnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,KJNMFQCAGAEDQU-UHFFFAOYSA-N
rxn:4:218098:228007,Fc1ccc(C2CC2)c(-c2cnc3cncc(Cl)n23)c1,GEAIDOJJRMBVKG-UHFFFAOYSA-N
rxn:4:218098:228567,CCC(C)c1sccc1-c1cnc2cncc(Cl)n12,OURBJJLYIFTRKX-UHFFFAOYSA-N
rxn:4:218098:227253,CCCOc1ccc(Cl)cc1-c1cnc2cncc(Cl)n12,UVMRKDRDTXBQKK-UHFFFAOYSA-N
rxn:4:218098:227034,N#Cc1cccc(C2CC2)c1-c1cnc2cncc(Cl)n12,AUAVPFDBSWZYLW-UHFFFAOYSA-N
rxn:4:218098:227829,Clc1cncc2ncc(-c3ccccc3C3CCC3)n12,YXMVMJSWGWTDBR-UHFFFAOYSA-N
rxn:4:207161:226655,COC(=O)c1ccnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,NRMZKSKKVDCLJR-UHFFFAOYSA-N
rxn:4:220837:228567,CCC(C)c1sccc1-c1c[nH]c2ncnc(C#N)c12,OMCAGBFHTIXGJA-UHFFFAOYSA-N
rxn:4:208150:226655,O=[N+]([O-])c1c(-c2cc(Cl)cnc2N2CCCC2)ccnc1Cl,RSXPUAFRSNCHLJ-UHFFFAOYSA-N
rxn:4:208147:226344,COc1cc(-c2c(Cl)cncc2[N+](=O)[O-])c(C2CC2)cc1Cl,FUPNENVHQNZWDP-UHFFFAOYSA-N
rxn:4:211167:228022,CC(C)c1ccc(Cl)cc1-c1c(F)ncnc1Cl,GKNRQSCMZYHNCC-UHFFFAOYSA-N
rxn:4:218098:227332,CC(C)Oc1ccc(Cl)cc1-c1cnc2cncc(Cl)n12,ZLIBMYRKZWFTGM-UHFFFAOYSA-N
rxn:4:218098:226500,CC(C)COc1ncc(Cl)cc1-c1cnc2cncc(Cl)n12,QCKQTHCSMYXTBO-UHFFFAOYSA-N
rxn:4:218098:226119,Cc1ccc(OCC2CC2)c(-c2cnc3cncc(Cl)n23)c1,YZETZIGSMYTZSJ-UHFFFAOYSA-N
rxn:4:208157:227336,CC(C)Oc1cc(F)ccc1-c1c([N+](=O)[O-])ccnc1Cl,GVFFDXVSPYTNPP-UHFFFAOYSA-N
rxn:4:218098:227815,CCC(C)c1ccccc1-c1cnc2cncc(Cl)n12,LKXFLYBZQKYKIS-UHFFFAOYSA-N
rxn:4:218098:228010,Clc1ccc(C2CC2)c(-c2cnc3cncc(Cl)n23)c1,BSBXPBPGUDNUGK-UHFFFAOYSA-N
rxn:4:188527:228942,CCOc1ccc(-c2c(F)cc(Cl)cc2F)cc1[N+](=O)[O-],JTQFMEQLQSTADP-UHFFFAOYSA-N
rxn:4:218098:228020,Fc1cccc(C2CC2)c1-c1cnc2cncc(Cl)n12,DJMBMIGVCZSPIU-UHFFFAOYSA-N
rxn:4:216013:228022,COC(=O)c1ncnc2[nH]cc(-c3cc(Cl)ccc3C(C)C)c12,OXQIOKKVBWJFNP-UHFFFAOYSA-N
rxn:4:208157:227363,CC(C)Oc1c(F)cccc1-c1c([N+](=O)[O-])ccnc1Cl,HXVFJKCVKLFTBM-UHFFFAOYSA-N
rxn:4:188595:229133,CCOc1c(Cl)cc(-c2cc(F)cc(F)c2)cc1[N+](=O)[O-],RCSHVUQBEQAPPM-UHFFFAOYSA-N
rxn:4:218098:227269,CCOc1cccc(OC)c1-c1cnc2cncc(Cl)n12,OKXYUNDUKXYRJT-UHFFFAOYSA-N
rxn:4:208157:227337,CC(C)Oc1ccc(F)cc1-c1c([N+](=O)[O-])ccnc1Cl,FEBGFSIBYPSTOH-UHFFFAOYSA-N
rxn:4:188595:228948,CCOc1c(Cl)cc(-c2cc(Cl)c(F)cc2F)cc1[N+](=O)[O-],HLNLFMYAURMMLF-UHFFFAOYSA-N
rxn:4:206432:229322,O=S(=O)(c1cncc(-c2sccc2Cl)c1Cl)N1CCCC1,YUOMDUZQQZICSG-UHFFFAOYSA-N
rxn:4:191769:228448,COc1c(-c2ccc(C(F)F)cc2Cl)cc(Cl)cc1[N+](=O)[O-],LZJHPULQANGDRE-UHFFFAOYSA-N
rxn:4:208184:227332,CC(C)Oc1ccc(Cl)cc1-c1c(Cl)ncnc1C(F)F,YBAQZDXHLIWHAM-UHFFFAOYSA-N
rxn:4:218098:227960,Clc1cncc2ncc(-c3ccncc3C3CCC3)n12,QTJUKSVXYPYNKU-UHFFFAOYSA-N
rxn:4:208147:227355,CCOc1ccc(C)c(F)c1-c1c(Cl)cncc1[N+](=O)[O-],VEXGGOFLHUCLMC-UHFFFAOYSA-N
rxn:4:211527:226324,Clc1cncc2[nH]cc(-c3cccnc3OC3CCCC3)c12,OJAABQMMXMJCOX-UHFFFAOYSA-N
rxn:4:207992:229239,CSc1ccsc1-c1scnc1[N+](=O)[O-],VFADEKJJRHVLCU-UHFFFAOYSA-N
rxn:4:188609:228960,CCOc1cc(F)c(-c2cc(Cl)cc(F)c2F)c([N+](=O)[O-])c1,DSXJKOHJWNTENA-UHFFFAOYSA-N
rxn:4:208147:226324,O=[N+]([O-])c1cncc(Cl)c1-c1cccnc1OC1CCCC1,YTJABIPAWKVCQC-UHFFFAOYSA-N
rxn:4:191835:226981,CCCCCCc1ccsc1-c1cc(F)c(F)c([N+](=O)[O-])c1OC,CERANZZJKCLVKT-UHFFFAOYSA-N
rxn:4:208147:227056,COc1cccc(C2CC2)c1-c1c(Cl)cncc1[N+](=O)[O-],DDWILHKEVADZPT-UHFFFAOYSA-N
rxn:4:218098:227822,Cc1cccc(C(C)C)c1-c1cnc2cncc(Cl)n12,ZVCARXSPROFUKY-UHFFFAOYSA-N
rxn:4:220837:228011,N#Cc1ncnc2[nH]cc(-c3c(Cl)cccc3C3CC3)c12,VMDDAHDEXQWFSO-UHFFFAOYSA-N
rxn:4:216013:226422,COC(=O)c1ncnc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c12,DWONWJMCZHPNCE-UHFFFAOYSA-N
rxn:4:208157:226608,CC(C)Oc1c(-c2c([N+](=O)[O-])ccnc2Cl)ccc(F)c1F,ZVHQBPBHJRFZDR-UHFFFAOYSA-N
rxn:4:218098:227331,CC(C)Oc1cccc(F)c1-c1cnc2cncc(Cl)n12,QBNXNIURIRIXFK-UHFFFAOYSA-N
rxn:4:208147:227379,O=[N+]([O-])c1cncc(Cl)c1-c1cccnc1N1CCCC1,VTIOOKFKEGYWSU-UHFFFAOYSA-N
rxn:4:218098:226601,CC(C)Oc1ccc(F)c(F)c1-c1cnc2cncc(Cl)n12,HNVUYWLJYHSVIB-UHFFFAOYSA-N
rxn:4:220837:227363,CC(C)Oc1c(F)cccc1-c1c[nH]c2ncnc(C#N)c12,MYUDSYYOGLLLKI-UHFFFAOYSA-N
rxn:4:208147:226500,CC(C)COc1ncc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],DGDQHQFBIKDKHJ-UHFFFAOYSA-N
rxn:4:195155:223313,O=[N+]([O-])c1cc(Cl)c(F)cc1-c1ccc(C2(O)CC2)cc1,QSERVUJMHLXVBZ-UHFFFAOYSA-N
rxn:4:211167:226655,Fc1ncnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,UJNVORYYILPVLF-UHFFFAOYSA-N
rxn:4:208648:226655,Clc1cnc(N2CCCC2)c(-c2c(-c3nccs3)ccnc2Cl)c1,MBFNIKDOOVSBFG-UHFFFAOYSA-N
rxn:4:218098:228623,Clc1cncc2ncc(-c3sccc3C3CCC3)n12,ZHBINIZTHCGPFN-UHFFFAOYSA-N
rxn:4:221890:226344,COc1cc(-c2c[nH]c3nccc(N=[N+]=[N-])c23)c(C2CC2)cc1Cl,CNAUJQAHXLIURW-UHFFFAOYSA-N
rxn:4:218098:225820,FC(F)(F)c1cccc(C2CC2)c1-c1cnc2cncc(Cl)n12,ASIPDDFPMPTEIU-UHFFFAOYSA-N
rxn:4:211527:226655,Clc1cnc(N2CCCC2)c(-c2c[nH]c3cncc(Cl)c23)c1,KAWFJUSXXKEXJV-UHFFFAOYSA-N
rxn:4:220837:228010,N#Cc1ncnc2[nH]cc(-c3cc(Cl)ccc3C3CC3)c12,BCIAPGHNVMHUAS-UHFFFAOYSA-N
rxn:4:220837:227838,Cc1ccc(C2CC2)c(-c2c[nH]c3ncnc(C#N)c23)c1,QJGIKJNFPZUDMJ-UHFFFAOYSA-N
rxn:4:206887:226339,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)cc(Cl)c2C2CC2)n1,LVIMOESNUJHGHS-UHFFFAOYSA-N
rxn:4:208147:226279,Cc1cnc(OCC(C)C)c(-c2c(Cl)cncc2[N+](=O)[O-])c1,UDZGMCGMNWUSRI-UHFFFAOYSA-N
rxn:4:218098:227056,COc1cccc(C2CC2)c1-c1cnc2cncc(Cl)n12,KBWRNGSFGBUFTG-UHFFFAOYSA-N
rxn:4:191765:229130,COc1cc(-c2ccc(Cl)c(F)c2)c(Cl)c([N+](=O)[O-])c1,VLZQOMDWBHKHLW-UHFFFAOYSA-N
rxn:4:208147:227250,CCCOc1cc(Cl)ccc1-c1c(Cl)cncc1[N+](=O)[O-],AOMWPKFRWKHRGZ-UHFFFAOYSA-N
rxn:4:180978:225387,O=[N+]([O-])c1cc(-c2cc(Cl)cc([B-](F)(F)F)c2)c(F)c(C(F)(F)F)c1,COIPTRMPSFGIHM-UHFFFAOYSA-N
rxn:4:220837:227369,N#Cc1ncnc2[nH]cc(-c3cc(F)ccc3OC3CC3)c12,RLLURCAFCWCVCD-UHFFFAOYSA-N
rxn:4:218098:228022,CC(C)c1ccc(Cl)cc1-c1cnc2cncc(Cl)n12,MTBXKHYNSINTGW-UHFFFAOYSA-N
rxn:4:215391:228835,Cc1cc(Cl)c(F)c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,CTUSPKZFPJFJJQ-UHFFFAOYSA-N
rxn:4:188595:228952,CCOc1c(Cl)cc(-c2ccc(F)c(Cl)c2F)cc1[N+](=O)[O-],LGLKMVSLCQYQSE-UHFFFAOYSA-N
rxn:4:217446:226655,COc1ncnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,NUGBDWSVDVSTDU-UHFFFAOYSA-N
rxn:4:218113:226655,Clc1cnc(N2CCCC2)c(-c2cn3ncnc3cc2Cl)c1,VWNQTPWLLANJGC-UHFFFAOYSA-N
rxn:1:59601:18723,Cc1cnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3cccc(F)c3)nn2)cc1C1CC1,LQIYZRRNYOMTDE-UHFFFAOYSA-N
rxn:1:52640:11792,OC1CC(c2cn(Cc3cc(Cl)cc(Cl)c3)nn2)C1,FCSHXFBHSBBDKU-UHFFFAOYSA-N
rxn:1:42379:2160,NC1CCCC1C(=O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,RFBMRCGFTOVJJQ-UHFFFAOYSA-N
rxn:1:44254:39234,OC[C@@H]1C[C@H]1c1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,DXHDJJUVJRYGQG-NWDGAFQWSA-N
rxn:1:42313:27740,CC1(C)OB(c2ccncc2-c2cn(CC#Cc3cc(F)cnc3Cl)nn2)OC1(C)C,BBUPEEDRUIJPNI-UHFFFAOYSA-N
rxn:1:42388:26716,COC(=O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,OOEXBIGYZRFERN-UHFFFAOYSA-N
rxn:1:47232:5997,OC(Cn1cc(Cn2ccc(I)n2)nn1)C(O)c1cc(Cl)cc(Cl)c1Cl,BLHYIRXBZLRCTI-UHFFFAOYSA-N
rxn:1:42379:1911,C=CCN(C)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,OQFNTOLRCZOESP-UHFFFAOYSA-N
rxn:1:55872:27741,CC1(C)OB(c2cnc(-c3cn(CC4CC4c4cc(Cl)c(N)c(Cl)c4)nn3)nc2)OC1(C)C,IKXONLZIZQBOGQ-UHFFFAOYSA-N
rxn:1:42377:39730,CCOc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,VYNBTILPRNESSN-UHFFFAOYSA-N
rxn:1:42379:3404,CC(O)(c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1)C(F)F,XWRSUCHHJOGNLP-UHFFFAOYSA-N
rxn:1:62314:20555,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4cnc(Cl)c(I)c4N)nn3)O[C@H]1C2,QRAIQDZXRQXGRL-SGAKMZKISA-N
rxn:1:42379:2158,NC1(CC(=O)c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)CCC1,QLFSQIWYCGPRAM-UHFFFAOYSA-N
rxn:1:45234:7167,OCc1cn(CCC#Cc2ccc(Cl)c(Br)c2)nn1,XXZKTJWYDSUCFA-UHFFFAOYSA-N
rxn:1:42388:24373,O=C1CC(Br)CN1Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,KHHSVRNBVCZKSC-UHFFFAOYSA-N
rxn:1:42388:18627,CCc1nn(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)cc1Br,YVJZGOMTNIKCOR-UHFFFAOYSA-N
rxn:1:59617:31138,CC1(C)OB(C(F)=C(Cn2cc(-c3nnc(Br)s3)nn2)c2ccsc2)OC1(C)C,UKRREBYSOXYNRM-UHFFFAOYSA-N
rxn:1:50100:6389,CCc1cnc(-c2cn(CC3C(c4cc(Cl)cc(Cl)c4Cl)C3(F)F)nn2)nc1,OTLHEBKGRSRHGK-UHFFFAOYSA-N
rxn:1:52105:31878,CC1(C)OB(Cc2cn(CCC3CC3c3nc(Br)ccc3O)nn2)OC1(C)C,ATMJFFPSLWWWEW-UHFFFAOYSA-N
rxn:1:42388:31313,O=c1ccc(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n[nH]1,SGHSOORLTPWPDO-UHFFFAOYSA-N
rxn:1:59616:22382,CSc1cnn(Cc2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3cccs3)nn2)c1I,RYDXYEBOWPJFPS-UHFFFAOYSA-N
rxn:1:42388:3404,CC(O)(c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)C(F)F,IUSRTIKCYXBULL-UHFFFAOYSA-N
rxn:1:47230:771,OC(Cn1cc(CCC2(CCI)N=N2)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,GCYBKVPIDLNRCK-UHFFFAOYSA-N
rxn:1:42407:3315,ClCc1cc(C#CCn2cc(CNCCBr)nn2)ccc1Cl,MBMMCNJYZSGZPB-UHFFFAOYSA-N
rxn:1:42388:5913,Nc1nc(Cl)c(N)c(OCc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,VJKASSLDNFJKCZ-UHFFFAOYSA-N
rxn:1:42377:8789,Clc1cc(Cl)c(C#CCn2cc(CCBr)nn2)cc1Cl,JYKLGCUACSMAPO-UHFFFAOYSA-N
rxn:1:59847:29099,CC1(C)OB(C(F)=C(c2cnn(Cc3cn([C@@H]4CCCCC[C@H]4I)nn3)c2)C(F)(F)F)OC1(C)C,ZITCEABKXNEFOV-IAGOWNOFSA-N
rxn:1:48191:7829,OC(Cn1cc([B-](F)(F)F)nn1)C(O)c1ccc(Cl)c(Br)c1,NERBVQHYBWRBQX-UHFFFAOYSA-N
rxn:1:42388:22595,N#Cc1cnn(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)c1Cl,LKSGYMLFFXZZRK-UHFFFAOYSA-N
rxn:1:50097:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1c(Cl)cc(Cl)cc1Cl,ICKGISHHODNNKD-UHFFFAOYSA-N
rxn:1:42381:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4cc(Cl)cc(F)c4Cl)nn3)nc2)OC1(C)C,BBDAMQDFZACJSB-UHFFFAOYSA-N
rxn:1:61651:31878,CC1(C)OB(Cc2cn([C@H]3CCC[C@H]3O)nn2)OC1(C)C,QUPSRUROURMAAO-NWDGAFQWSA-N
rxn:1:59620:18240,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c2ccccc2)OC1(C)C,XXOOCRPYELHRLL-UHFFFAOYSA-N
rxn:1:59617:7114,CC1(C)OB(C(F)=C(Cn2cc(C3(CBr)OCCO3)nn2)c2ccsc2)OC1(C)C,JHWGXRWDFXDSQP-UHFFFAOYSA-N
rxn:1:45570:6467,CC1(C)OB(c2cnn(CCc3cn(-c4ncn(CCC#N)n4)nn3)c2)OC1(C)C,HLZWXLDGLKCWQC-UHFFFAOYSA-N
rxn:1:44255:586,OB(O)c1cn(CCC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,AKWDFNBSIFJDRX-UHFFFAOYSA-N
rxn:1:42388:8588,Clc1cc(C#CCn2cc(CCC3(CCBr)N=N3)nn2)cc(Cl)c1Cl,UIUJXDMFENBRJY-UHFFFAOYSA-N
rxn:1:55872:31878,CC1(C)OB(Cc2cn(CC3CC3c3cc(Cl)c(N)c(Cl)c3)nn2)OC1(C)C,KLHXVWDGGXIBFT-UHFFFAOYSA-N
rxn:1:47240:771,OC(Cn1cc(CCC2(CCI)N=N2)nn1)C(O)c1cc(Cl)c(Cl)c(Cl)c1,LAGHDCCNVIWZHG-UHFFFAOYSA-N
rxn:5:198245:228020:227317,Cc1nccc(-c2ccnc(OC(C)(C)C)c2)c1-c1c(F)cccc1C1CC1,RCJPZILHBAWWNK-UHFFFAOYSA-N
rxn:5:198405:229203:227417,CCc1ccsc1-c1coc2ccnc(-c3ccnc(-c4ccsc4)c3)c12,FQWQUIJKMSXTDM-UHFFFAOYSA-N
rxn:5:198248:226142:228623,Cc1nccc(-c2cccc(OC3CCCC3)c2)c1-c1sccc1C1CCC1,IMFOSMWJGBEZNE-UHFFFAOYSA-N
rxn:5:198248:226647:229239,CSc1ccsc1-c1c(-c2cccc(-c3nnc(C)o3)c2)ccnc1C,AAABNADARWLDCM-UHFFFAOYSA-N
rxn:5:198405:228554:227729,CCOc1ccccc1-c1coc2ccnc(-c3cn(-c4cscn4)nc3C)c12,NXTGTPBVIDHJGG-UHFFFAOYSA-N
rxn:5:195450:228811:225472,CSc1ccc(F)c(-c2c(C(C)=O)ccnc2-c2cccc(N3CCCCC3C)c2)c1,AFRNRHUCQHTDHP-UHFFFAOYSA-N
rxn:5:198443:228364:228020,Fc1cccc(C2CC2)c1-c1ccnc2scc(-c3cnn(-c4cccs4)c3)c12,CRGDGPMZRNHEID-UHFFFAOYSA-N
rxn:5:198444:228261:227730,CSc1ccc(F)c(C)c1-c1coc2nccc(-c3cn(-c4nccs4)nc3C)c12,JKGQGQABKIRVIL-UHFFFAOYSA-N
rxn:5:198443:226366:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(N4CCCCC4)c3)c12,NAMLWDGDOZFZBV-UHFFFAOYSA-N
rxn:5:198248:227647:228435,CSc1ccc(F)c(F)c1-c1c(-c2ccnc(-c3cscn3)c2)ccnc1C,FXFAOAOKDSTWLL-UHFFFAOYSA-N
rxn:5:198248:223132:226601,Cc1nccc(-c2cccc(N3CCNCC3)c2)c1-c1c(OC(C)C)ccc(F)c1F,WIKRZKJQQFNZMX-UHFFFAOYSA-N
rxn:5:198405:229203:227647,CCc1ccsc1-c1coc2ccnc(-c3ccnc(-c4cscn4)c3)c12,GZJYKCWGUHCFPD-UHFFFAOYSA-N
rxn:5:198245:227034:227437,Cc1nccc(-c2ccnc(C3CCCO3)c2)c1-c1c(C#N)cccc1C1CC1,LKXAXKSRBOCNHX-UHFFFAOYSA-N
rxn:5:198443:227548:227732,CCOc1ccc(F)c(F)c1-c1csc2nccc(-c3cn(-c4cncs4)nc3C)c12,OULZOPWCSUDJIX-UHFFFAOYSA-N
rxn:5:198443:227034:223232,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cccc(-c4cc[nH]n4)c3)c12,QWESWDXCVAILEE-UHFFFAOYSA-N
rxn:5:198443:227931:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3ccccc3OC3CC3)c12,HURNRJVSAKSFAO-UHFFFAOYSA-N
rxn:5:198245:228020:225980,Cc1nccc(-c2cc(N3CCOCC3)ncc2F)c1-c1c(F)cccc1C1CC1,QUDOEXDKUGBMSU-UHFFFAOYSA-N
rxn:5:198444:228991:227653,CCCc1sccc1-c1coc2nccc(-c3cncc(-c4cscn4)c3)c12,ODGDDRUUGXXNBP-UHFFFAOYSA-N
rxn:5:198248:227443:229013,Cc1nccc(-c2cncc(-c3ccsc3)c2)c1-c1sccc1C1CC1,YDDWCFTYOZHYCP-UHFFFAOYSA-N
rxn:5:195450:227113:225640,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3C)c2)c1-c1cc(C2CC2)c(F)cc1C,XRJAPVXBIXPWAT-UHFFFAOYSA-N
rxn:5:195450:229013:227651,CC(=O)c1ccnc(-c2cncc(-c3nccs3)c2)c1-c1sccc1C1CC1,VAWYHMGAKAIRGT-UHFFFAOYSA-N
rxn:5:198248:226588:227034,Cc1nccc(-c2cc(OC3CCC3)ncc2F)c1-c1c(C#N)cccc1C1CC1,CZCAZFHPEVMHOL-UHFFFAOYSA-N
rxn:5:198245:227034:222981,Cc1nccc(-c2ccnc(NC3CCCCC3)c2)c1-c1c(C#N)cccc1C1CC1,IQTAUECAXCHZGF-UHFFFAOYSA-N
rxn:5:198248:225449:228623,Cc1nccc(-c2cccc(OC3CCCCC3)c2)c1-c1sccc1C1CCC1,RQEVTIUXFWIUJA-UHFFFAOYSA-N
rxn:5:195451:225472:229239,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,HFFUMGNRMCKUTF-UHFFFAOYSA-N
rxn:5:198248:225641:228623,Cc1nccc(-c2ccnc(N3CCCC(C)C3)c2)c1-c1sccc1C1CCC1,PBHUVIHCYYKYBG-UHFFFAOYSA-N
rxn:5:198443:228160:227732,CCOc1cccc(F)c1-c1csc2nccc(-c3cn(-c4cncs4)nc3C)c12,WDGNQIDDDFWYRC-UHFFFAOYSA-N
rxn:5:198248:226366:227034,Cc1nccc(-c2ccnc(N3CCCCC3)c2)c1-c1c(C#N)cccc1C1CC1,UBZGTLSHABRRRG-UHFFFAOYSA-N
rxn:5:198248:227309:227034,CCC(C)c1cc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)cc(F)n1,TWOWRSHDHYHZPY-UHFFFAOYSA-N
rxn:5:198245:228812:227633,CSc1cccc(F)c1-c1c(-c2ccc(-c3ncccn3)s2)ccnc1C,SYHXUFWADJSZJJ-UHFFFAOYSA-N
rxn:5:198444:228160:227729,CCOc1cccc(F)c1-c1coc2nccc(-c3cn(-c4cscn4)nc3C)c12,IWHKLQQJROUGBY-UHFFFAOYSA-N
rxn:5:198248:227293:228631,Cc1nccc(-c2cncc(OC(C)(C)C)c2)c1-c1ccsc1C1CCC1,CXGYKOBEXPEOCH-UHFFFAOYSA-N
rxn:5:198245:228435:227640,CSc1ccc(F)c(F)c1-c1c(-c2cc(-c3ccncn3)cs2)ccnc1C,GEVMLGWLTPQHEO-UHFFFAOYSA-N
rxn:5:198443:227399:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cccc(-c4nccs4)c3)c12,PEJLLJQGRQUAIV-UHFFFAOYSA-N
rxn:5:198405:228160:227729,CCOc1cccc(F)c1-c1coc2ccnc(-c3cn(-c4cscn4)nc3C)c12,LHZNQZRGMNPEGZ-UHFFFAOYSA-N
rxn:5:195451:225652:227058,COc1ccc(C2CC2)cc1-c1c(C(C)=O)ccnc1-c1cncc(N2CCCC(C)C2)c1,YDCVPALCIIZKPW-UHFFFAOYSA-N
rxn:5:198444:227647:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2occ(-c3ccnc(-c4cscn4)c3)c12,VEFPMZLOENNNTJ-UHFFFAOYSA-N
rxn:5:198248:223294:228020,Cc1nccc(-c2csc(N3CCNCC3)n2)c1-c1c(F)cccc1C1CC1,TYJZKDNMYVRCDB-UHFFFAOYSA-N
rxn:5:195450:228513:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccccc1C1CC1,MXDGNJBCSIULPK-UHFFFAOYSA-N
rxn:5:195450:228798:225472,CSc1cc(-c2c(C(C)=O)ccnc2-c2cccc(N3CCCCC3C)c2)ccc1F,LPMAXQSQOUCZES-UHFFFAOYSA-N
rxn:5:198444:225636:227034,CC1CCN(c2cc(-c3coc4nccc(-c5c(C#N)cccc5C5CC5)c34)ccn2)CC1,QCSUOEGITNWOMO-UHFFFAOYSA-N
rxn:5:198248:223132:228020,Cc1nccc(-c2cccc(N3CCNCC3)c2)c1-c1c(F)cccc1C1CC1,WBWFTFCSVSKUAM-UHFFFAOYSA-N
rxn:5:198248:227937:227034,Cc1nccc(-c2cccc(SC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,YNSYCQZFBNYDDA-UHFFFAOYSA-N
rxn:5:198245:228435:227645,CSc1ccc(F)c(F)c1-c1c(-c2ccc(-c3ccncn3)s2)ccnc1C,CTIDMFXMUACYMP-UHFFFAOYSA-N
rxn:5:198248:227925:227034,Cc1nccc(-c2cccc(OC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,LVHKDHPUDLTPKF-UHFFFAOYSA-N
rxn:5:198444:228173:227730,CCOc1cc(F)ccc1-c1coc2nccc(-c3cn(-c4nccs4)nc3C)c12,SAUAZTKYGQELHJ-UHFFFAOYSA-N
rxn:5:198444:227034:227443,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-c4ccsc4)c3)c12,LOZHHTYAGOAWGU-UHFFFAOYSA-N
rxn:5:198679:227651:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2cccc(-c3cncc(-c4nccs4)c3)c12,PTFVFBJCBVCQCW-UHFFFAOYSA-N
rxn:5:198443:227651:227839,Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(-c4nccs4)c3)c12,AMQGHVKRUYLBEG-UHFFFAOYSA-N
rxn:5:198245:229013:227650,Cc1nccc(-c2cncc(-c3cncs3)c2)c1-c1sccc1C1CC1,OMMDTHYGNPCIBB-UHFFFAOYSA-N
rxn:5:198245:227034:226180,Cc1cc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)cc(C2CCCC2)n1,SCPGPDKRMGYSPS-UHFFFAOYSA-N
rxn:5:198248:227648:229239,CSc1ccsc1-c1c(-c2ccnc(-c3cncs3)c2)ccnc1C,IZNIKYLJLOGTNW-UHFFFAOYSA-N
rxn:5:198444:227369:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2occ(-c3cc(F)ccc3OC3CC3)c12,UGWOEHZUEFAXFG-UHFFFAOYSA-N
rxn:5:198444:228991:227649,CCCc1sccc1-c1coc2nccc(-c3ccnc(-c4nccs4)c3)c12,INJWDRQOWHSXPO-UHFFFAOYSA-N
rxn:5:198653:227034:227653,N#Cc1cccc(C2CC2)c1-c1ccnc2cccc(-c3cncc(-c4cscn4)c3)c12,JBFGBQVLECVMOC-UHFFFAOYSA-N
rxn:5:195451:225655:228020,CC(=O)c1ccnc(-c2cncc(N3CCC(C)CC3)c2)c1-c1c(F)cccc1C1CC1,JLGRHAPMTSPXKM-UHFFFAOYSA-N
rxn:5:198245:229012:225803,Cc1nccc(-c2ccnc(OC3CCOCC3)c2)c1-c1sccc1C(C)C,CEUOYNCTKUWAGH-UHFFFAOYSA-N
rxn:5:195450:228566:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccsc1CC(C)C,MJYFOWNMERFMTP-UHFFFAOYSA-N
rxn:5:198443:227730:227034,Cc1nn(-c2nccs2)cc1-c1csc2nccc(-c3c(C#N)cccc3C3CC3)c12,LHTCMJHATNGJEB-UHFFFAOYSA-N
rxn:5:198444:227331:229345,CC(C)Oc1cccc(F)c1-c1coc2nccc(-c3ccno3)c12,VKYRYUXYRIWKOZ-UHFFFAOYSA-N
rxn:5:195450:229012:226395,CC(=O)c1ccnc(-c2cncc(N3CCCCC3)c2)c1-c1sccc1C(C)C,MQKVFNWIDVLOLJ-UHFFFAOYSA-N
rxn:5:195450:229013:227818,CCC(C)c1cccc(-c2nccc(C(C)=O)c2-c2sccc2C2CC2)c1,ZOAWUNNYOWRUMC-UHFFFAOYSA-N
rxn:5:198248:227429:228435,CSc1ccc(F)c(F)c1-c1c(-c2cncc(-c3cccs3)c2)ccnc1C,XFGQYPXTXXXHDU-UHFFFAOYSA-N
rxn:5:198248:227515:227056,COc1cccc(C2CC2)c1-c1c(-c2cc(OC(C)C)cnc2F)ccnc1C,ICUSKDGGZLJCRU-UHFFFAOYSA-N
rxn:5:198248:227650:228812,CSc1cccc(F)c1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,KQTBUEUWIRJRCF-UHFFFAOYSA-N
rxn:5:195450:228606:225652,CCc1ccc(F)c(-c2c(C(C)=O)ccnc2-c2cncc(N3CCCC(C)C3)c2)c1,HPMSXQXWXXHCKU-UHFFFAOYSA-N
rxn:5:198443:228234:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3c(C4CC4)ccnc3F)c12,MWDYYGGBCMIINR-UHFFFAOYSA-N
rxn:5:198245:227056:223232,COc1cccc(C2CC2)c1-c1c(-c2cccc(-c3cc[nH]n3)c2)ccnc1C,VBTNWKYVMNIYLE-UHFFFAOYSA-N
rxn:5:198245:228160:225472,CCOc1cccc(F)c1-c1c(-c2cccc(N3CCCCC3C)c2)ccnc1C,JJOLKGCSMCVVMB-UHFFFAOYSA-N
rxn:5:198245:228623:227503,Cc1nccc(-c2cc(OC(C)C)ncc2F)c1-c1sccc1C1CCC1,DKTDWDZQOQQBII-UHFFFAOYSA-N
rxn:5:198245:228261:222994,CSc1ccc(F)c(C)c1-c1c(-c2cccc(N3CCC(O)CC3)c2)ccnc1C,UVSUBNULIPMADY-UHFFFAOYSA-N
rxn:5:198245:229013:226395,Cc1nccc(-c2cncc(N3CCCCC3)c2)c1-c1sccc1C1CC1,WHYQCXGYMAVQGJ-UHFFFAOYSA-N
rxn:5:198443:227372:227647,c1ccc(-n2cccn2)c(-c2csc3nccc(-c4ccnc(-c5cscn5)c4)c23)c1,OPABOCQPMBZEEE-UHFFFAOYSA-N
rxn:5:198405:228020:227396,Fc1cccc(C2CC2)c1-c1coc2ccnc(-c3ccnc(-c4cccs4)c3)c12,ZLVWBKRQSXBCFQ-UHFFFAOYSA-N
rxn:5:198248:228364:227034,Cc1nccc(-c2cnn(-c3cccs3)c2)c1-c1c(C#N)cccc1C1CC1,UIHYTCVVNSFHSX-UHFFFAOYSA-N
rxn:5:198248:226169:229239,CSc1ccsc1-c1c(-c2cccc(-c3ccncc3)c2)ccnc1C,RVYVSHFDTCUYSH-UHFFFAOYSA-N
rxn:5:198443:226664:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cc(N4CCCC4)ncc3F)c12,PCCCABBJQRIWKO-UHFFFAOYSA-N
rxn:5:198248:227653:228435,CSc1ccc(F)c(F)c1-c1c(-c2cncc(-c3cscn3)c2)ccnc1C,WHPCCTYRBICSMH-UHFFFAOYSA-N
rxn:5:198248:225464:228261,CSc1ccc(F)c(C)c1-c1c(-c2cccc(N3CCCC(C)C3)c2)ccnc1C,BUIQFLPWAIPYOI-UHFFFAOYSA-N
rxn:5:195450:227113:226428,CC(=O)c1ccnc(-c2cc(N3CCCCC3C)cs2)c1-c1cc(C2CC2)c(F)cc1C,MKZZLUZWHZIFLZ-UHFFFAOYSA-N
rxn:5:198443:225667:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(-c4ccc(F)cc4)c3)c12,ROPYTOPWOVPWPY-UHFFFAOYSA-N
rxn:5:198443:229342:227331,CC(C)Oc1cccc(F)c1-c1ccnc2scc(-c3cnsc3)c12,KEZQBGCPSYZUIV-UHFFFAOYSA-N
rxn:5:198248:226159:229013,Cc1nccc(-c2cccc(N3CCCCC3)c2)c1-c1sccc1C1CC1,ZNINYWPGJHZXLW-UHFFFAOYSA-N
rxn:2:147195:99165,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)c1,ABJZCBCFSCAKIF-UHFFFAOYSA-N
rxn:2:149220:110539,CCc1nn(-c2cnccc2C)c(NC(C)c2nsnc2C)c1C(C)C,WZBFFFIQAFIWJZ-UHFFFAOYSA-N
rxn:2:153693:102564,CCCc1cccc(-n2nc(C)c(CC)c2NC(c2cn[nH]c2)C2CC2)n1,UWZMTXMPSAQBCG-UHFFFAOYSA-N
rxn:2:166249:76375,CCc1nn(-c2cccc(C)n2)c(NC(C)c2nc(-c3ccc[nH]3)cs2)c1C1CC1,QGWOPVOKANIWIL-UHFFFAOYSA-N
rxn:2:149908:115719,CCc1cccc(-n2nc3c(c2NC(C)c2cnn4cccnc24)C(C)CC3)n1,HEVYJRHAVLHNIU-UHFFFAOYSA-N
rxn:2:147195:138811,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2ncn3ccsc23)c1,KSFMRZAZVRXNOY-UHFFFAOYSA-N
rxn:2:162511:73125,CCCC(Nc1c(C(C)C)c(C)nn1-c1cccc(C)n1)c1cscn1,STWOLWNRLOEEAY-UHFFFAOYSA-N
rxn:2:151276:104936,CCc1cccc(-n2nc(C)c(CC)c2NC2c3[nH]ncc3CCC2C)n1,OUUHIRCJJNLANM-UHFFFAOYSA-N
rxn:2:165231:115610,CCc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2nn[nH]c2C)nc1,AFZCSAZIYXVCGT-UHFFFAOYSA-N
rxn:2:158993:110571,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2[nH]cnc2C)c1C(C)C,LKOALKNSJSPFBC-UHFFFAOYSA-N
rxn:2:143752:110539,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)c1,YXEXAZAZLFSEHW-UHFFFAOYSA-N
rxn:2:162180:105293,CCc1cccc(-n2nc(C)c(C3CC3)c2NC2CCCc3nc([S-])ncc32)n1,CBVFBQLCAFYWMY-UHFFFAOYSA-M
rxn:2:149908:115254,CCc1cccc(-n2nc3c(c2NC(C)c2cc4ccn(C)c4cn2)C(C)CC3)n1,RJMAEFUPRNVHFF-UHFFFAOYSA-N
rxn:2:149908:73041,CCc1cccc(-n2nc3c(c2NC(C)c2cc(C)c4ocnc4c2)C(C)CC3)n1,RZTMRJCWOIGBTB-UHFFFAOYSA-N
rxn:2:159381:97945,Cc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2n[nH]c3c(C)nccc23)nc1,CGYZVHNVKXGAGQ-UHFFFAOYSA-N
rxn:2:165879:110571,CCc1nn(-c2cccc(C)n2)c(NC(C)c2[nH]cnc2C)c1C(C)C,KIYSQODADKCOGA-UHFFFAOYSA-N
rxn:2:158993:110539,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2nsnc2C)c1C(C)C,AWXYVHJKPBXZSR-UHFFFAOYSA-N
rxn:2:166047:119009,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2cn(C)nn2)n1,UKGYGRUQSXFSPU-UHFFFAOYSA-N
rxn:2:153693:104045,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cn3ccnc3s2)n1,IMWQPIPCDRACQS-UHFFFAOYSA-N
rxn:2:152339:99165,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2sc3ncnn3c2C)c1,GLMJTTISQQEATB-UHFFFAOYSA-N
rxn:2:151276:114252,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2cn[nH]c2)n1,KSECQNNNKQLJQY-UHFFFAOYSA-N
rxn:2:165879:115610,CCc1nn(-c2cccc(C)n2)c(NC(C)c2nn[nH]c2C)c1C(C)C,UHPZVCPKIQQDOY-UHFFFAOYSA-N
rxn:2:145075:115610,CCc1ccc(-n2nc(CC)c(CC)c2NC(C)c2nn[nH]c2C)nc1,WQBVXEMBILSYFP-UHFFFAOYSA-N
rxn:2:147195:72004,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(CC)c2cocn2)c1,CICLUEGREPIUCV-UHFFFAOYSA-N
rxn:2:166872:134328,CCc1nn(-c2cc(C)ccn2)c(NC(CC)c2scnc2C)c1C1CC1,LPIKICCVXYSRDL-UHFFFAOYSA-N
rxn:2:143076:115610,CCc1ccnc(-n2nc(CC)c(CC)c2NC(C)c2nn[nH]c2C)c1,MKGOYOHCJDFALK-UHFFFAOYSA-N
rxn:2:153482:137784,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(c2ncnn2C)C2CC2)c1C,OVBOREVCZQWRIA-UHFFFAOYSA-N
rxn:2:153693:80441,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2csc(C)n2)n1,ZUKLFPAPYGUMRJ-UHFFFAOYSA-N
rxn:2:158993:115610,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2nn[nH]c2C)c1C(C)C,FLQQIFWQLJUEDQ-UHFFFAOYSA-N
rxn:2:166047:115610,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2nn[nH]c2C)n1,LGCHWFOKFBYBIU-UHFFFAOYSA-N
rxn:2:121433:134328,CCCc1c(C)nn(-c2ccccn2)c1NC(CC)c1scnc1C,MWPPJSPLDRZZOT-UHFFFAOYSA-N
rxn:2:165879:110539,CCc1nn(-c2cccc(C)n2)c(NC(C)c2nsnc2C)c1C(C)C,HZTNSATVMFCJNU-UHFFFAOYSA-N
rxn:2:166047:115654,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2cnn(C)n2)n1,JLNWXNQLZNEHFK-UHFFFAOYSA-N
rxn:2:146467:115610,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2nn[nH]c2C)c1C(C)C,CUINHPULQLMHMI-UHFFFAOYSA-N
rxn:3:41042:24164:108310,Cc1c(C)c(C)c([C@@H](CC2CC2)NC(=O)Cc2ccc(C=CCn3cc(-c4ccn(C)n4)nn3)cc2F)c(C)c1C,LOVXYIPAMDXPIT-SSEXGKCCSA-N
rxn:3:61918:38974:69103,CSCC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cscn2)nn1,PEVISWQTYAXYIH-VLVBFLKRSA-N
rxn:3:62479:38974:82746,CC(C)C(C(=O)NC1(CC2CC2)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,CBVBKMGIKQAEEL-UHFFFAOYSA-N
rxn:3:40856:31474:122523,Cc1scnc1-c1cn(C2(C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)CC2)nn1,HQTSRVAFQCAUQR-UHFFFAOYSA-N
rxn:3:59969:7196:119221,Cc1cc(C)cc(C2(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccn7nccc7n6)nn5)[C@@H]3C4)CCCCCC2)c1,SFUIUSXBLHIFMB-DLNIMUOOSA-N
rxn:3:62284:38974:85488,CC(C)C[C@@H](C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)C2(F)F)n1cc(-c2cscn2)nn1,ZULKLIXYYVAIRE-KRXQYRFLSA-N
rxn:3:59969:39443:85753,O=C(NCC(CC1C2CC3CC(C2)CC1C3)C1CC1)[C@@]12C[C@@H](n3cc(-c4ccns4)nn3)[C@@H]1C2,SBXPCFGHAICRNX-YLSRRPQXSA-N
rxn:3:59969:28575:96311,CCc1cccnc1-c1cn([C@@H]2C[C@@]3(C(=O)N[C@@H](c4ccc(OC(C)(C)C)cc4)C4CC4)C[C@@H]23)nn1,UZLQBSFREAZUIQ-XRLCUDTISA-N
rxn:3:61918:35065:84979,CSCC[C@@H](C(=O)N[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2cccs2)nn1,HNELAUMCRGZJJN-BCGSAPMASA-N
rxn:3:49499:38932:74634,N#Cc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)c1,XBXNTQZOYSDLKH-RGNBYYGHSA-N
rxn:3:59969:27803:83141,CC[C@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc5c(n4)CCC5)nn3)[C@@H]1C2)c1ccc(OC(C)(C)C)cc1,PDUFCXKLKASSJO-HDNPHOJRSA-N
rxn:3:43458:38764:136608,CCOCC(C(=O)NC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2nc(C)cs2)nn1,HSMMVLHLYQZHMX-UHFFFAOYSA-N
rxn:3:59937:14753:124312,CC(C)C(NC(=O)C12CCC(n3cc(-c4cc(F)n(C)n4)nn3)C1C2)c1ccc(C2CCC2)cc1,OSARNLJBWSKXAI-UHFFFAOYSA-N
rxn:3:49499:39010:129022,Cc1cncc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)n1,BNIHCQWXUYVBDV-RKTRBERCSA-N
rxn:3:59969:39395:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@@]12C[C@@H](n3cc(-c4cncs4)nn3)[C@@H]1C2,YDLQXTWJQAVQPV-URYSQIJNSA-N
rxn:3:61930:38974:94416,CSCC[C@H](C(=O)NCC12C3CC(CC31)C2(F)F)n1cc(-c2cscn2)nn1,CSTQFPRVGWSTOE-DRHNTUNPSA-N
rxn:3:49499:38327:129022,Cc1cnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)cn1,CLKVYVJWBJEKBL-RKTRBERCSA-N
rxn:3:49499:465:74634,Cc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)c1,RJPLCHARDQQDLO-RGNBYYGHSA-N
rxn:3:59969:6392:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@@]12C[C@@H](n3cc(-c4nccn5nccc45)nn3)[C@@H]1C2,MXVDSRALSSKUOW-GCPJEHQFSA-N
rxn:3:49156:38974:81698,CCCC1CCC(C)(NC(=O)C(COC)n2cc(-c3cscn3)nn2)CC1,ZHSXXKQNDWMUBC-UHFFFAOYSA-N
rxn:3:61918:39693:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ncccn2)nn1,ZXZHFNOCJDXGQJ-CYVBFERRSA-N
rxn:3:62284:39443:101175,CC(C)C[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2ccns2)nn1,NXICEJDRLJJOSN-HNNXBMFYSA-N
rxn:3:49156:31474:66755,COCC(C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2ncsc2C)nn1,RJAJKFZVLKTXOF-UHFFFAOYSA-N
rxn:3:59446:31939:95143,CCC(NC(=O)[C@H]1C[C@@H](n2cc(-c3cc(N(C)C)ccn3)nn2)C1)c1ccc(C2CCC2)cc1,ZKZSHJICKALCKT-HTBIHJHJSA-N
rxn:3:49156:38764:136608,COCC(C(=O)NC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2nc(C)cs2)nn1,OQDVOFUNFWAGGT-UHFFFAOYSA-N
rxn:3:61918:39101:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccnn2)nn1,LDRHIXKGJMTZAH-YNOPKWGLSA-N
rxn:3:59969:1305:91132,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)sn1,BLDSRGWCEKVOQQ-ANOVVSMMSA-N
rxn:3:49485:24164:112320,CCC(C)c1ccc(C(C)(CC)NC(=O)C2CC(n3cc(-c4ccn(C)n4)nn3)C2)cc1,APJHFWRGLMIUFW-UHFFFAOYSA-N
rxn:3:61918:31441:75114,CSCC[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,IHXRGGZDDUCSAB-ZSGMMCRBSA-N
rxn:3:61929:7707:122523,Cc1cnc(-c2cn([C@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)s1,ZZNNNTWWCZFZAV-CQSZACIVSA-N
rxn:3:59446:3396:96051,CC(C)n1ccnc1-c1cn([C@H]2C[C@@H](C(=O)Nc3ccsc3CC3C4CC5CC(C4)CC3C5)C2)nn1,APOUFNYISGHSEW-VMEADTCKSA-N
rxn:3:59937:9202:74634,Cc1cccc(-c2cn(C3CCC4(C(=O)NC5(COC6C7CC8CC(C7)CC6C8)CCCC5)CC34)nn2)n1,FRDBYZXKGOYAAJ-UHFFFAOYSA-N
rxn:3:60580:38974:99033,C=CC[C@@H](C(=O)NC(CC)C1CCCCCC1)n1cc(-c2cscn2)nn1,ZPFMIAZGMUDMAX-CVMIBEPCSA-N
rxn:3:49485:39395:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C1CC(n2cc(-c3cncs3)nn2)C1,PMAKTCGGWSWNKF-UHFFFAOYSA-N
rxn:3:60580:38974:104618,C=CC[C@@H](C(=O)NCC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)n1cc(-c2cscn2)nn1,YHZCPNFPUXOFOS-FPXQBCRKSA-N
rxn:3:61930:1305:101175,CSCC[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2cc(C)ns2)nn1,XTXFQESLLAYGFS-OAHLLOKOSA-N
rxn:3:62154:38362:75114,Cc1cccnc1-c1cn([C@@H](C)C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,JYGFXHWWNZVJRY-KQCGHKGESA-N
rxn:3:61918:24882:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2ccccn2)nn1,BKFNMEVHMDRZPD-KRWDZBQOSA-N
rxn:3:59446:22938:96051,CCc1ccnc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)c1,XEUCVUXVBFXRGC-DYLNNJTGSA-N
rxn:3:40856:31474:110730,Cc1scnc1-c1cn(C2(C(=O)NC3(CC(C)C)CCC(F)(F)CC3)CC2)nn1,LYOYQAOPYHEKGF-UHFFFAOYSA-N
rxn:3:59969:1299:126216,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5cccc(C(C)C)c5)C5CCCC5)C[C@@H]34)nn2)nn1C,XAGUEQDPZVNXLE-PBPLDAPSSA-N
rxn:3:59446:30323:96051,CC(C)n1ccc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)n1,LFHMNCGNDQJUMN-VMEADTCKSA-N
rxn:4:220837:228566,CC(C)Cc1sccc1-c1c[nH]c2ncnc(C#N)c12,HQHRDSBVCRABQV-UHFFFAOYSA-N
rxn:4:218098:226279,Cc1cnc(OCC(C)C)c(-c2cnc3cncc(Cl)n23)c1,PAVAFIIGBJIGHT-UHFFFAOYSA-N
rxn:4:218098:227931,Clc1cncc2ncc(-c3ccccc3OC3CC3)n12,RSMOFGWKPFEVKE-UHFFFAOYSA-N
rxn:4:218098:227251,CCCOc1ccc(F)cc1-c1cnc2cncc(Cl)n12,YMMCUQSABCCLKG-UHFFFAOYSA-N
rxn:4:218098:227337,CC(C)Oc1ccc(F)cc1-c1cnc2cncc(Cl)n12,FBZCNUFSNVOAMH-UHFFFAOYSA-N
rxn:4:218098:227968,Clc1cncc2ncc(-c3cnccc3C3CCC3)n12,JWJIFWDSTHEYCE-UHFFFAOYSA-N
rxn:4:212061:226422,Cc1cnc(Cl)c2[nH]cc(-c3cc(F)ccc3N3CCCC3)c12,ITYIEDJUVYEVOF-UHFFFAOYSA-N
rxn:4:211527:226279,Cc1cnc(OCC(C)C)c(-c2c[nH]c3cncc(Cl)c23)c1,VLMFURNANUTTPD-UHFFFAOYSA-N
rxn:4:211167:227839,Cc1cccc(C2CC2)c1-c1c(F)ncnc1Cl,SNJOOGXGBFKJTH-UHFFFAOYSA-N
rxn:4:218098:228261,CSc1ccc(F)c(C)c1-c1cnc2cncc(Cl)n12,VJCWOFIEKQWUSU-UHFFFAOYSA-N
rxn:4:221890:228022,CC(C)c1ccc(Cl)cc1-c1c[nH]c2nccc(N=[N+]=[N-])c12,LKZPEIXSDNYMNV-UHFFFAOYSA-N
rxn:4:218188:227369,Fc1ccc(OC2CC2)c(-c2nnc3c[nH]ccc2-3)c1,XEZFPJYBBFQKNF-UHFFFAOYSA-N
rxn:4:188393:228022,CCOC(=O)c1ccnc(Cl)c1-c1cc(Cl)ccc1C(C)C,ULNVFLDNHTWNHB-UHFFFAOYSA-N
rxn:4:211167:227056,COc1cccc(C2CC2)c1-c1c(F)ncnc1Cl,GJIIBCNXXFJJNO-UHFFFAOYSA-N
rxn:4:208147:227251,CCCOc1ccc(F)cc1-c1c(Cl)cncc1[N+](=O)[O-],YFSZXSRVTBXPGW-UHFFFAOYSA-N
rxn:4:211527:226422,Fc1ccc(N2CCCC2)c(-c2c[nH]c3cncc(Cl)c23)c1,QZAVXEXKOSJUQM-UHFFFAOYSA-N
rxn:4:220837:227337,CC(C)Oc1ccc(F)cc1-c1c[nH]c2ncnc(C#N)c12,BMJJEAKORVTORY-UHFFFAOYSA-N
rxn:4:211527:227226,CC(C)COc1ncccc1-c1c[nH]c2cncc(Cl)c12,OEQBNSHEQGTRPR-UHFFFAOYSA-N
rxn:4:208147:226110,Cc1ccc(OCC(C)C)c(-c2c(Cl)cncc2[N+](=O)[O-])c1,JQZSVLUHPORIQR-UHFFFAOYSA-N
rxn:4:218162:226110,Cc1ccc(OCC(C)C)c(-c2c[nH]c3ncnc(Cl)c23)c1,OEOFBMUEJJJEBH-UHFFFAOYSA-N
rxn:4:218098:228333,COc1nccc(SC)c1-c1cnc2cncc(Cl)n12,CDQZWGNQOKJQSG-UHFFFAOYSA-N
rxn:4:218098:228170,CCOc1ccc(F)cc1-c1cnc2cncc(Cl)n12,RPXVBEWUMYIQBJ-UHFFFAOYSA-N
rxn:4:218113:226119,Cc1ccc(OCC2CC2)c(-c2cn3ncnc3cc2Cl)c1,IKZUIEQOGNAJPA-UHFFFAOYSA-N
rxn:4:188598:228960,CCOc1c(-c2cc(Cl)cc(F)c2F)cc(F)cc1[N+](=O)[O-],WGDDXDFVBCVOAX-UHFFFAOYSA-N
rxn:4:218098:229013,Clc1cncc2ncc(-c3sccc3C3CC3)n12,UVCBVSOEYRQTST-UHFFFAOYSA-N
rxn:4:217489:226655,Cc1c(C#N)cnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,XPBNIOYBPYYWJU-UHFFFAOYSA-N
rxn:4:217342:226655,O=[N+]([O-])c1ccnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,LKSFZPPNKYOMCF-UHFFFAOYSA-N
rxn:4:220837:226158,N#Cc1ncnc2[nH]cc(-c3ccccc3N3CCCCC3)c12,UNUGNROWUFHUIB-UHFFFAOYSA-N
rxn:4:208157:227504,CC(C)Oc1ncc(Cl)cc1-c1c([N+](=O)[O-])ccnc1Cl,JQTCJSHRXBXSER-UHFFFAOYSA-N
rxn:4:198159:226655,Fc1cncc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,UTDAHNPQLXXZME-UHFFFAOYSA-N
rxn:4:208147:227839,Cc1cccc(C2CC2)c1-c1c(Cl)cncc1[N+](=O)[O-],CJHMQPXOOZAYAL-UHFFFAOYSA-N
rxn:4:218410:223112,Cc1nc2cncc(Cl)n2c1-c1c(C(C)C)ccc2[nH]ncc12,CIOBWQXQOYLJLA-UHFFFAOYSA-N
rxn:4:218098:226141,Clc1cncc2ncc(-c3ccccc3OC3CCCC3)n12,BKYQBVWHGBDVIF-UHFFFAOYSA-N
rxn:4:218098:227089,Clc1cncc2ncc(-c3ccncc3C3CCCC3)n12,TYMKTXXFNGHOIA-UHFFFAOYSA-N
rxn:4:186402:228022,CC(C)c1ccc(Cl)cc1-c1c(C(=O)OCc2ccccc2)ccnc1Cl,ZZZRFYPNVFDBCE-UHFFFAOYSA-N
rxn:4:215397:226655,N#Cc1nccc(-c2nccs2)c1-c1cc(Cl)cnc1N1CCCC1,WMAMWMZINBDHHP-UHFFFAOYSA-N
rxn:4:216013:226655,COC(=O)c1ncnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,NKSUDOLIRQQCAB-UHFFFAOYSA-N
rxn:3:61930:38974:105587,CCC1CCCC(NC(=O)[C@@H](CCSC)n2cc(-c3cscn3)nn2)CC1,SQGSCMXRZAHTKL-JTTJXQCZSA-N
rxn:3:59990:39443:110730,CC(C)CC1(NC(=O)C[C@@H](C)n2cc(-c3ccns3)nn2)CCC(F)(F)CC1,BWOPGIAYKHITHS-CQSZACIVSA-N
rxn:3:59969:17548:84068,CCn1nc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)C)cc5)C5CCC5)C[C@@H]34)nn2)cc1C,XFIWFENZSXWRNQ-PBPLDAPSSA-N
rxn:3:60580:3016:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cn(C)nn2)nn1,OGZDUQKFDYCDNC-KRWDZBQOSA-N
rxn:3:60582:38974:123325,C=CC[C@H](C(=O)NCC1(C)CCCCCCC1)n1cc(-c2cscn2)nn1,ATWXKUXRMQQQLD-GOSISDBHSA-N
rxn:3:49156:38974:75114,COCC(C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,SOQYSKQIECENLX-UHFFFAOYSA-N
rxn:3:60588:38974:75114,CC(C)C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscn2)nn1,KMYGDXMBPGWNEH-OKCONYPQSA-N
rxn:3:62284:38974:72621,CC(C)C[C@@H](C(=O)NCC1(C)CC(C)C(F)(F)C1)n1cc(-c2cscn2)nn1,OSEVJERHCXDTPY-MNQCNDSGSA-N
rxn:3:61929:38764:95387,Cc1csc(-c2cn([C@H](C)C(=O)NCC3CC4(CC(C)C4)C3)nn2)n1,MZZIUPVJFAPPTR-VNUZCUMTSA-N
rxn:3:59446:2872:96051,CCn1ccnc1Cc1cn([C@H]2C[C@@H](C(=O)Nc3ccsc3CC3C4CC5CC(C4)CC3C5)C2)nn1,KDOHPDRSGLTOCT-NJZXUXGOSA-N
rxn:3:62154:38764:95387,Cc1csc(-c2cn([C@@H](C)C(=O)NCC3CC4(CC(C)C4)C3)nn2)n1,MZZIUPVJFAPPTR-CNPDHLEJSA-N
rxn:3:60054:39010:74634,Cc1cncc(-c2cn(CC34CC(C(=O)NC5(COC6C7CC8CC(C7)CC6C8)CCCC5)(C3)C4)nn2)n1,YLJIRXAPOOGTET-UHFFFAOYSA-N
rxn:3:49499:465:88460,Cc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4)C45CC6CC(CC(C6)C4)C5)C3)nn2)c1,AOWYEJKYPLJTSX-UMHITZAASA-N
rxn:3:59937:39010:74634,Cc1cncc(-c2cn(C3CCC4(C(=O)NC5(COC6C7CC8CC(C7)CC6C8)CCCC5)CC34)nn2)n1,DTPZAKSQIQCMTA-UHFFFAOYSA-N
rxn:3:59969:32592:95143,CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccnc(N(C)C)c4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,CWPPGFBGPNFIAI-JZSWUMNESA-N
rxn:3:61918:38974:100395,CCC1CCC(C)(NC(=O)[C@H](CCSC)n2cc(-c3cscn3)nn2)CC1,WYNUEDIJVSTWJA-KGYZHSKHSA-N
rxn:3:59969:1299:68970,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5cccc(C(C)C)c5)C5CCCC5)C[C@@H]34)nn2)nn1C,XAGUEQDPZVNXLE-HSWHJCFASA-N
rxn:3:42180:35065:75114,O=C(NCC1C2C3CC4C5CC(C42)C1C53)c1ccc(C#CCn2cc(-c3cccs3)nn2)o1,ZHCMAOOCYCQQSI-UHFFFAOYSA-N
rxn:3:59937:38195:95143,CCC(NC(=O)C12CCC(n3cc(-c4cncc(C)c4)nn3)C1C2)c1ccc(C2CCC2)cc1,LQUKMYNYXQTRKU-UHFFFAOYSA-N
rxn:3:49499:6385:129022,Cc1nccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)n1,LRIYRHTZZTZCFR-RKTRBERCSA-N
rxn:3:48016:38974:120874,O=C(NCC1CC2(C1)C(F)(F)C21CCC1)C(c1csc2ccccc12)n1cc(-c2cscn2)nn1,FRCBIABWVHDXTE-UHFFFAOYSA-N
rxn:3:61929:5439:75114,Cc1nscc1-c1cn([C@H](C)C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,NZSZLAIWPTXVIW-CXJGJBJYSA-N
rxn:3:60580:39443:81698,C=CC[C@@H](C(=O)NC1(C)CCC(CCC)CC1)n1cc(-c2ccns2)nn1,GTSPJMGLYXEXLJ-CMVHYPBASA-N
rxn:3:61918:35036:123691,CSCC[C@@H](C(=O)NCCC1CC2(C1)CC(F)(F)C2)n1cc(-c2ccncc2)nn1,OVAUURVEIILSDF-SFHVURJKSA-N
rxn:3:61930:38974:134908,CSCC[C@H](C(=O)NCC1CC(C)(C)CC(F)(F)C1)n1cc(-c2cscn2)nn1,ADOSFRVXTJIHJT-FQNRMIAFSA-N
rxn:3:49499:9202:129022,Cc1cccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)n1,XRVVDVWSSNNZKQ-BOVDQACMSA-N
rxn:3:60580:38974:138058,C=CC[C@@H](C(=O)NC1(C2CCC(C)(C)CC2)CC1)n1cc(-c2cscn2)nn1,BFHFFHPKRYLTCG-SFHVURJKSA-N
rxn:3:59937:24882:71878,Cc1ccc(C)c(OCCC2(NC(=O)C34CCC(n5cc(-c6ccccn6)nn5)C3C4)CCCC2)c1,CFMXCHFURJZDME-UHFFFAOYSA-N
rxn:3:60054:30313:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CC(Cn3cc(-c4ccn(CC)n4)nn3)(C1)C2,RWSZIIIOFLBEFE-UHFFFAOYSA-N
rxn:3:59969:22935:95143,CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)c(C)cn4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,KCVCUIALUWKVCH-LKUCFOAYSA-N
rxn:3:61930:39395:90258,CCC1CCC2(CC1)CC2NC(=O)[C@@H](CCSC)n1cc(-c2cncs2)nn1,HPANWLNCPYLLCF-CSBFSUCQSA-N
rxn:3:61918:39443:85731,CSCC[C@@H](C(=O)NCCC1CCCCC12CC2)n1cc(-c2ccns2)nn1,KLQOEWCOSLZTKZ-LWKPJOBUSA-N
rxn:3:59969:3295:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cn(CC)cn5)nn4)[C@@H]2C3)C(C)C)cc1,ZRAKATYIMIROKL-KPZUUBOQSA-N
rxn:3:59969:22938:124312,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)C[C@@H]34)nn2)c1,YLTBMUJUEKNTHW-RJTVTVFQSA-N
rxn:3:59969:28575:108302,CCc1cccnc1-c1cn([C@@H]2C[C@@]3(C(=O)N[C@H](c4ccc(OC(C)(C)C)cc4)C4CC4)C[C@@H]23)nn1,UZLQBSFREAZUIQ-AIKBEYBBSA-N
rxn:3:43458:38764:68379,CCOCC(C(=O)N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2nc(C)cs2)nn1,ZYURAANUPSYGJM-XUDUWGQBSA-N
rxn:3:49485:14753:112320,CCC(C)c1ccc(C(C)(CC)NC(=O)C2CC(n3cc(-c4cc(F)n(C)n4)nn3)C2)cc1,HYMPWKRHXQUUEX-UHFFFAOYSA-N
rxn:3:59937:32701:116639,COc1ccc(C(C)C)cc1[C@H](NC(=O)C12CCC(n3cc(-c4cnc(F)cn4)nn3)C1C2)C1CCC1,SUAXOVZXOHZSPX-CMGSJPNLSA-N
rxn:3:59937:6378:94447,CCc1cc(-c2cn(C3CCC4(C(=O)NC(CC)CCC5C6CC7CC(C6)CC5C7)CC34)nn2)ncn1,DOIZZQUUUYGCSU-UHFFFAOYSA-N
rxn:3:59446:23630:96051,Cc1cnn(C(C)c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)c1,XHQHOCQYFPMMTH-GMLHAFBNSA-N
rxn:3:61930:38974:75229,CSCC[C@H](C(=O)NCC12CC(C3CC3)(C1)C2)n1cc(-c2cscn2)nn1,QRJRNSHEAQWVEI-IPJUCJBFSA-N
rxn:3:62550:127:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@@H]1CC[C@H]1Cn1cc(-c2ccc3nncn3n2)nn1,GZIUMZVSTCNSKU-PZYNNBLPSA-N
rxn:3:61930:5439:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csnc2C)nn1,NJRILQCSSRDQMY-OKCONYPQSA-N
rxn:3:59937:6996:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CCC(n3cc(-c4cc(C)nc(C)n4)nn3)C1C2,ZKSUUJHHRAFXSL-UHFFFAOYSA-N
rxn:3:60580:39005:88544,C=CC[C@@H](C(=O)NC(C)(C)C1CC2CCC1C2)n1cc(-c2cnccn2)nn1,UIAJUTLRLCYVIE-MHLNYNPLSA-N
rxn:3:59969:14753:134430,CC(C)c1cccc(OCC(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(F)n(C)n5)nn4)[C@@H]2C3)C(C)(C)C)c1,WNEYUKCENKFAFY-PHINWYJCSA-N
rxn:3:49499:39780:129022,Cc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)ncn1,ROTVPPPCKZRKLE-RKTRBERCSA-N
rxn:3:61930:32384:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccc(F)nn2)nn1,JIENEFRPDZMKQW-TZHNJBJISA-N
rxn:3:59969:465:72266,CCC(C)[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)ccn4)nn3)[C@@H]1C2)c1ccc(C(C)C)cc1,SFIPHKKCMGUZBG-UBUUMXERSA-N
rxn:3:62154:38764:122523,Cc1csc(-c2cn([C@@H](C)C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)nn2)n1,HSTPMBRLCOJXCH-AWEZNQCLSA-N
rxn:3:60588:38974:115342,CC(C)C[C@H](C(=O)NCC1CCCCC(F)(F)C1)n1cc(-c2cscn2)nn1,HWQHZVVNABQPDS-FBMWCMRBSA-N
rxn:3:60588:38974:101573,CCC1(NC(=O)[C@@H](CC(C)C)n2cc(-c3cscn3)nn2)CCC(F)(F)CC1,UPIOEMOFHNQIAE-MRXNPFEDSA-N
rxn:3:49156:38974:113444,COCC(C(=O)NCC1CC2CCCC2C1)n1cc(-c2cscn2)nn1,WBHRGCFJINHSCQ-UHFFFAOYSA-N
rxn:3:61930:38974:113182,CSCC[C@H](C(=O)NCCCC1CC2CCC1C2)n1cc(-c2cscn2)nn1,VLOGKNDNPLFFLF-ZEPBGEJQSA-N
rxn:3:59969:24882:77060,CCC(C)[C@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccccn4)nn3)[C@@H]1C2)c1ccc(C(C)(C)C)cc1,DMIUUVPFJNNUHW-OKVJOFJISA-N
rxn:3:60582:38974:89131,C=CC[C@H](C(=O)NC1(C2CCCCC2C)CC1)n1cc(-c2cscn2)nn1,KETCGHAZZHYMSH-JTTJXQCZSA-N
rxn:3:60582:38974:99033,C=CC[C@H](C(=O)NC(CC)C1CCCCCC1)n1cc(-c2cscn2)nn1,ZPFMIAZGMUDMAX-LRTDYKAYSA-N
rxn:3:60582:38974:95021,C=CC[C@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2cscn2)nn1,XJUCLJJUJQPWML-XCWJXAQQSA-N
rxn:3:59969:31819:131653,N#CCc1cccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)n1,YELVYGXUOFHFGT-PGRWELTGSA-N
rxn:3:49499:14753:74634,Cn1nc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)cc1F,AKXOVCORCRHBKL-YJGZSLSFSA-N
rxn:3:59446:39438:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@@H](n2cc(-c3ccc(F)cn3)nn2)C1,VHNBRGQFAZUMKM-JWIWXEPXSA-N
rxn:3:62550:22390:69103,O=C(NC1(C2CC3CCC2C3)CC1)[C@@H]1CC[C@H]1Cn1cc(-c2ccc(Cn3cccn3)cc2)nn1,DIWBCPNWFWMQER-VPFGCPFHSA-N
rxn:3:58343:38974:120874,O=C(NCC1CC2(C1)C(F)(F)C21CCC1)c1cc(F)c(F)cc1CCCn1cc(-c2cscn2)nn1,RISLFHUFPXONSY-UHFFFAOYSA-N
rxn:3:49499:24164:74634,Cn1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)n1,RGJIGOKDJHVHRW-RJCFXLNCSA-N
rxn:3:60588:39443:120874,CC(C)C[C@H](C(=O)NCC1CC2(C1)C(F)(F)C21CCC1)n1cc(-c2ccns2)nn1,HUWGDKUGHNGMGD-CZDRUDQFSA-N
rxn:3:49499:127:99758,COC(C)(CNC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc4nncn4n3)nn2)C1)CC1C2CC3CC(C2)CC1C3,SCODGVXFASGCNH-POWBAXAPSA-N
rxn:3:59969:30313:122232,CCC(C)c1ccc(C2(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccn(CC)n6)nn5)[C@@H]3C4)CC2C)cc1,UMGNYKURSSEWCZ-RIXTYOTFSA-N
rxn:3:49499:357:74634,Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)s1,CYIKNIUGBRODDD-NGWHVRPBSA-N
rxn:3:60580:38843:89752,C=CC[C@@H](C(=O)NC1(CCC)CCC(F)(F)CC1)n1cc(-c2ccsc2)nn1,IVPZXRDQDRBSRE-KRWDZBQOSA-N
rxn:3:49499:6378:137857,CCc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCC4)C3)nn2)ncn1,OMXWLSAXXOHCQV-NUDRXGSASA-N
rxn:3:49499:127:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc4nncn4n3)nn2)C1,LGGZZKCIELNAKK-POWBAXAPSA-N
rxn:3:61930:39395:107606,CSCC[C@H](C(=O)NCC(C)(C)C1CCC(F)(F)C1)n1cc(-c2cncs2)nn1,OIFBMJJPEDFEDF-AWKYBWMHSA-N
rxn:3:49499:9202:74634,Cc1cccc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)n1,SJXWFLWHJNCEGG-RGNBYYGHSA-N
rxn:3:61929:31474:110730,Cc1scnc1-c1cn([C@H](C)C(=O)NC2(CC(C)C)CCC(F)(F)CC2)nn1,RUUIAXJCVCRVRG-CYBMUJFWSA-N
rxn:3:59969:39443:78598,CC(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccns4)nn3)[C@@H]1C2)C1CC(C2C3CC4CC(C3)CC2C4)C1,YWLNOEULJUWQQQ-LBXJPCQKSA-N
rxn:3:60582:38974:75256,C=CC[C@H](C(=O)NCC1(C)CCCCCC1)n1cc(-c2cscn2)nn1,ULSDFBLSNXCPJQ-QGZVFWFLSA-N
rxn:3:49499:6996:137857,Cc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCC4)C3)nn2)nc(C)n1,ONRINEPCJRQJNL-RKTRBERCSA-N
rxn:3:61930:35065:84979,CSCC[C@H](C(=O)N[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2cccs2)nn1,HNELAUMCRGZJJN-MMLAKOBLSA-N
rxn:3:49485:38974:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C1CC(n2cc(-c3cscn3)nn2)C1,JXNSPMLYIKCJRW-UHFFFAOYSA-N
rxn:3:59937:24164:124312,CC(C)C(NC(=O)C12CCC(n3cc(-c4ccn(C)n4)nn3)C1C2)c1ccc(C2CCC2)cc1,NCENLKDQXNRTHA-UHFFFAOYSA-N
rxn:3:61930:35065:69103,CSCC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccs2)nn1,NDOJKLSIVOYWHR-XKVNHCMESA-N
rxn:3:61918:334:103072,CSCC[C@@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(Cc2nccs2)nn1,CCCMZWMFTSHZGE-HNNXBMFYSA-N
rxn:3:59969:963:95143,CCC(NC(=O)[C@@]12C[C@@H](n3cc(-c4cccc(N(C)C)c4)nn3)[C@@H]1C2)c1ccc(C2CCC2)cc1,RGBKPRZPUQBUFU-WDSVGCPKSA-N
rxn:3:60054:35065:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)C12CC(Cn3cc(-c4cccs4)nn3)(C1)C2,NCXKJCUHHRHFJH-UHFFFAOYSA-N
rxn:3:61929:38362:75114,Cc1cccnc1-c1cn([C@H](C)C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,JYGFXHWWNZVJRY-DOBKGQHJSA-N
rxn:3:59446:2732:96051,CC(C)c1ncc(-c2cn([C@H]3C[C@@H](C(=O)Nc4ccsc4CC4C5CC6CC(C5)CC4C6)C3)nn2)s1,QKGHVGVBVBVIEX-YCASSAJXSA-N
rxn:4:211527:226994,CCCOc1ccc(C)cc1-c1c[nH]c2cncc(Cl)c12,IFXRMGWDVSZIED-UHFFFAOYSA-N
rxn:4:208147:225665,O=[N+]([O-])c1cncc(Cl)c1-c1ccc(Cl)cc1N1CCCCC1,ZZTKGVHXGYZIQZ-UHFFFAOYSA-N
rxn:4:208147:227504,CC(C)Oc1ncc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],ATIBFXJKVPMCBK-UHFFFAOYSA-N
rxn:4:208147:226151,Cc1cc(OC(C)C)c(-c2c(Cl)cncc2[N+](=O)[O-])cc1C,JTHTXUPAKKKCOG-UHFFFAOYSA-N
rxn:4:208147:225291,CC(C)Oc1cc(C(F)(F)F)ccc1-c1c(Cl)cncc1[N+](=O)[O-],FEPISDLUFBPPPV-UHFFFAOYSA-N
rxn:4:220837:226655,N#Cc1ncnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,WTQJESLGPRCDPN-UHFFFAOYSA-N
rxn:4:208157:227056,COc1cccc(C2CC2)c1-c1c([N+](=O)[O-])ccnc1Cl,TZNUBPXPSUGQMT-UHFFFAOYSA-N
rxn:4:218098:227094,Clc1cncc2ncc(-c3cnccc3C3CCCC3)n12,SHXWUXVXQAQOKD-UHFFFAOYSA-N
rxn:4:211568:228010,Fc1cnc2[nH]ccc2c1-c1cc(Cl)ccc1C1CC1,SVTOOENGMRIXOP-UHFFFAOYSA-N
rxn:4:218128:227332,CC(C)Oc1ccc(Cl)cc1-c1c(Cl)ncc2[nH]cnc12,PYNXVVDUYJJDME-UHFFFAOYSA-N
rxn:4:208147:226119,Cc1ccc(OCC2CC2)c(-c2c(Cl)cncc2[N+](=O)[O-])c1,CMJFWOPAEUCSSR-UHFFFAOYSA-N
rxn:4:217325:226655,O=[N+]([O-])c1c[nH]c2nccc(-c3cc(Cl)cnc3N3CCCC3)c12,XDMYCVYWYJSYNW-UHFFFAOYSA-N
rxn:4:218098:226686,Cc1cnn(C2CCCCO2)c1-c1cnc2cncc(Cl)n12,UGOMRCSYVXLQEN-UHFFFAOYSA-N
rxn:4:191765:229215,COc1cc(-c2ccc(Cl)cc2)c(Cl)c([N+](=O)[O-])c1,XWXVHAGHAOZCHD-UHFFFAOYSA-N
rxn:4:220837:224765,N#Cc1ncnc2[nH]cc(-c3cc(C(F)(F)F)ccc3N3CCCC3)c12,WZQRVBXUULKYKS-UHFFFAOYSA-N
rxn:4:220837:225665,N#Cc1ncnc2[nH]cc(-c3ccc(Cl)cc3N3CCCCC3)c12,RADRGMCLBCNBKA-UHFFFAOYSA-N
rxn:4:220837:229238,CSc1sccc1-c1c[nH]c2ncnc(C#N)c12,DPMGKEOKBQRDOA-UHFFFAOYSA-N
rxn:4:218113:226422,Fc1ccc(N2CCCC2)c(-c2cn3ncnc3cc2Cl)c1,PIVKOQYPLUIOFL-UHFFFAOYSA-N
rxn:4:218128:227056,COc1cccc(C2CC2)c1-c1c(Cl)ncc2[nH]cnc12,ABFNUCCTLVHGKM-UHFFFAOYSA-N
rxn:4:202947:226655,CCOC(=O)c1ncnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,SLKZDKBEITXIKX-UHFFFAOYSA-N
rxn:4:221890:226311,CCCOc1ccc(C)c(F)c1-c1c[nH]c2nccc(N=[N+]=[N-])c12,DQVHRQRUTSXZKQ-UHFFFAOYSA-N
rxn:4:218098:227242,CCCOc1cccc(F)c1-c1cnc2cncc(Cl)n12,YBBNCBIOVHDQGU-UHFFFAOYSA-N
rxn:4:218098:228017,Clc1ccc(C2CC2)cc1-c1cnc2cncc(Cl)n12,MSGLYWMARHRTBF-UHFFFAOYSA-N
rxn:4:218098:225035,Fc1ccc(OC2CCCCC2)c(-c2cnc3cncc(Cl)n23)c1,LHNXBAJWXIHHTJ-UHFFFAOYSA-N
rxn:4:217362:226601,CC(C)Oc1ccc(F)c(F)c1-c1c([N+](=O)[O-])ccc2n[nH]c(Cl)c12,HHCJTWJDGWCERO-UHFFFAOYSA-N
rxn:4:195153:228169,CCOc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1Cl,NOCCZFBZBGQJBH-UHFFFAOYSA-N
rxn:4:218410:226655,Cc1nc2cncc(Cl)n2c1-c1cc(Cl)cnc1N1CCCC1,ILSHFMNTZRGDED-UHFFFAOYSA-N
rxn:4:218098:227838,Cc1ccc(C2CC2)c(-c2cnc3cncc(Cl)n23)c1,LVKWJLWHYLPSOB-UHFFFAOYSA-N
rxn:4:191791:225542,CCCCCc1ccc(-c2cc(Cl)c(OC)cc2[N+](=O)[O-])c(F)c1F,JNYYDERQZJFIFM-UHFFFAOYSA-N
rxn:4:218410:227839,Cc1cccc(C2CC2)c1-c1c(C)nc2cncc(Cl)n12,JZLUYYVNCNZTJP-UHFFFAOYSA-N
rxn:4:211490:228020,Fc1cccc(C2CC2)c1-c1cncc2[nH]cc(Cl)c12,MPPYMAYKEWSAHN-UHFFFAOYSA-N
rxn:4:208147:227247,CCCOc1cc(F)ccc1-c1c(Cl)cncc1[N+](=O)[O-],DWWBHDUTQZRJRO-UHFFFAOYSA-N
rxn:4:177407:229193,Cc1ccc(OCC2CC2)c(-c2c(F)cncc2Cl)c1,YJMIWJVVYBEMPL-UHFFFAOYSA-N
rxn:4:221890:226422,[N-]=[N+]=Nc1ccnc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c12,MMFJKJFVRQOSFI-UHFFFAOYSA-N
rxn:4:218098:226257,CCCCOc1ccc(F)cc1-c1cnc2cncc(Cl)n12,CFRKLLWGOYGBGN-UHFFFAOYSA-N
rxn:4:211527:227337,CC(C)Oc1ccc(F)cc1-c1c[nH]c2cncc(Cl)c12,VSELCPLJVIBUCK-UHFFFAOYSA-N
rxn:4:217235:226655,N#Cc1ccnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,COZIPPUMYPQAHG-UHFFFAOYSA-N
rxn:4:211155:228022,CC(C)c1ccc(Cl)cc1-c1cncnc1Cl,YMEZSZBCHDJHAN-UHFFFAOYSA-N
rxn:4:208157:227253,CCCOc1ccc(Cl)cc1-c1c([N+](=O)[O-])ccnc1Cl,RJEQFEDUONQZCE-UHFFFAOYSA-N
rxn:4:218113:226110,Cc1ccc(OCC(C)C)c(-c2cn3ncnc3cc2Cl)c1,GWGVSXYEDQOEHG-UHFFFAOYSA-N
rxn:4:217293:226158,N#Cc1cnc2[nH]cc(-c3ccccc3N3CCCCC3)c2c1Cl,PMHKSVSFSVEQNV-UHFFFAOYSA-N
rxn:4:213543:226601,CCN(CC)c1c(-c2c(OC(C)C)ccc(F)c2F)cncc1[N+](=O)[O-],QLXFISWZPSCLJX-UHFFFAOYSA-N
rxn:4:211490:225820,FC(F)(F)c1cccc(C2CC2)c1-c1cncc2[nH]cc(Cl)c12,YEUGSBVLMHUWJY-UHFFFAOYSA-N
rxn:4:218098:225445,Clc1cncc2ncc(-c3ccccc3OC3CCCCC3)n12,ZKWZCTKHCJEZHA-UHFFFAOYSA-N
rxn:4:188393:228011,CCOC(=O)c1ccnc(Cl)c1-c1c(Cl)cccc1C1CC1,MUFCBTFHVITENF-UHFFFAOYSA-N
rxn:4:218098:225605,Cc1cnc(OC2CCCC2)c(-c2cnc3cncc(Cl)n23)c1,PKJWXFHRZKRCOH-UHFFFAOYSA-N
rxn:4:208147:225310,O=[N+]([O-])c1cncc(Cl)c1-c1cc(C(F)(F)F)c(Cl)cc1C1CC1,HYLBJKNRWGPINM-UHFFFAOYSA-N
rxn:4:216370:226655,O=[N+]([O-])c1[nH]cnc1-c1cc(Cl)cnc1N1CCCC1,BMADHEBVXAXHPL-UHFFFAOYSA-N
rxn:4:208157:228022,CC(C)c1ccc(Cl)cc1-c1c([N+](=O)[O-])ccnc1Cl,CLXSFUAXZILHNN-UHFFFAOYSA-N
rxn:4:217568:226655,NS(=O)(=O)c1c[nH]c2nccc(-c3cc(Cl)cnc3N3CCCC3)c12,WMBRIWSLEQEFMJ-UHFFFAOYSA-N
rxn:4:218098:227004,CC(C)COc1ccccc1-c1cnc2cncc(Cl)n12,DATGXSJMPKEBSU-UHFFFAOYSA-N
rxn:4:208147:225820,O=[N+]([O-])c1cncc(Cl)c1-c1c(C2CC2)cccc1C(F)(F)F,JSYNYLVMHUEVPP-UHFFFAOYSA-N
rxn:4:220837:228152,CCOc1ccc(Cl)cc1-c1c[nH]c2ncnc(C#N)c12,MURYYUJASBKJKR-UHFFFAOYSA-N
rxn:4:220837:226151,Cc1cc(OC(C)C)c(-c2c[nH]c3ncnc(C#N)c23)cc1C,JLSKUMZSMRPYOJ-UHFFFAOYSA-N
rxn:4:220837:226994,CCCOc1ccc(C)cc1-c1c[nH]c2ncnc(C#N)c12,FGTLQCPCHVWUGJ-UHFFFAOYSA-N
rxn:4:208190:228011,FC(F)(F)c1ncnc(Cl)c1-c1c(Cl)cccc1C1CC1,DXTOCHDGVLCHRX-UHFFFAOYSA-N
rxn:4:211342:226655,Fc1cc2nsnc2cc1-c1cc(Cl)cnc1N1CCCC1,VDWIDZWLEBZTCN-UHFFFAOYSA-N
rxn:4:217293:226422,N#Cc1cnc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c2c1Cl,AOUQKNOYWGECKI-UHFFFAOYSA-N
rxn:4:218291:223112,Cc1cncc2ncc(-c3c(C(C)C)ccc4[nH]ncc34)n12,ADQYEURVGISXMC-UHFFFAOYSA-N
rxn:4:218098:226158,Clc1cncc2ncc(-c3ccccc3N3CCCCC3)n12,XNXWBMVWNNFJAX-UHFFFAOYSA-N
rxn:4:211490:227056,COc1cccc(C2CC2)c1-c1cncc2[nH]cc(Cl)c12,RJTJCXKXYBBYBI-UHFFFAOYSA-N
rxn:4:211167:225310,Fc1ncnc(Cl)c1-c1cc(C(F)(F)F)c(Cl)cc1C1CC1,DVOAWMIYXBRFHQ-UHFFFAOYSA-N
rxn:4:208648:226422,Fc1ccc(N2CCCC2)c(-c2c(-c3nccs3)ccnc2Cl)c1,VESQZWLOJKGYAL-UHFFFAOYSA-N
rxn:4:188393:226655,CCOC(=O)c1ccnc(Cl)c1-c1cc(Cl)cnc1N1CCCC1,RVDVHMZKQIQNKZ-UHFFFAOYSA-N
rxn:4:218098:227839,Cc1cccc(C2CC2)c1-c1cnc2cncc(Cl)n12,RRKIAYFWEIANTF-UHFFFAOYSA-N
rxn:4:198174:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(F)cncc1F,GZJOAZSMAVOAQM-UHFFFAOYSA-N
rxn:4:211490:227839,Cc1cccc(C2CC2)c1-c1cncc2[nH]cc(Cl)c12,DKZKVPILWPZBGT-UHFFFAOYSA-N
rxn:4:208147:227356,CCOc1cc(F)c(C)cc1-c1c(Cl)cncc1[N+](=O)[O-],VKGLDJBBYFCRPG-UHFFFAOYSA-N
rxn:4:188595:229135,CCOc1c(Cl)cc(-c2cc(Cl)ccc2F)cc1[N+](=O)[O-],HVHAXUUQECYLSZ-UHFFFAOYSA-N
rxn:4:174979:229193,C#Cc1cccc(-c2c(F)cncc2Cl)c1OCC1CC1,ZQHOXEHPKGXBPK-UHFFFAOYSA-N
rxn:4:220837:228002,N#Cc1ncnc2[nH]cc(-c3sccc3C3CCCC3)c12,KJBYCEADBZGIMJ-UHFFFAOYSA-N
rxn:4:208147:227914,CC(C)Oc1ccccc1-c1c(Cl)cncc1[N+](=O)[O-],XGHNOUXWQHUAIP-UHFFFAOYSA-N
rxn:4:216013:228566,COC(=O)c1ncnc2[nH]cc(-c3ccsc3CC(C)C)c12,RXFHVSPTRYOBMW-UHFFFAOYSA-N
rxn:4:215391:228450,Cc1cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c(F)c(F)c1F,AVBNWBKXTYBJGD-UHFFFAOYSA-N
rxn:4:220837:226301,CCCOc1cc(F)c(C)cc1-c1c[nH]c2ncnc(C#N)c12,XFKUQTMOSRZAIP-UHFFFAOYSA-N
rxn:4:218113:227960,Clc1cc2ncnn2cc1-c1ccncc1C1CCC1,IMZDKJKWJNTSNF-UHFFFAOYSA-N
rxn:4:218333:226655,Cc1ncc2[nH]ncc2c1-c1cc(Cl)cnc1N1CCCC1,ZHNXJAVYQUEOKP-UHFFFAOYSA-N
rxn:4:195921:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(-c2ccoc2)ccnc1Cl,OMWIDCRZJWIKCT-UHFFFAOYSA-N
rxn:2:148136:121440,CCc1cccc(-n2nc(C3CC3)c(C)c2NC(C)c2cn3ncnc3cc2C)n1,HMOPBVYBJTZPQZ-UHFFFAOYSA-N
rxn:2:149908:137784,CCc1cccc(-n2nc3c(c2NC(c2ncnn2C)C2CC2)C(C)CC3)n1,UKSDRONGSOQLAR-UHFFFAOYSA-N
rxn:2:151773:73041,Cc1cnc(-n2nc3c(c2NC(C)c2cc(C)c4ocnc4c2)C(C)CC3)cc1C,BNVSEUCYRAXWDP-UHFFFAOYSA-N
rxn:2:148948:84365,CCCc1ccnc(-n2nc(C)c(CC)c2NC2c3cn[nH]c3CCC2F)c1,KBWFQPKBARVMML-UHFFFAOYSA-N
rxn:2:161701:110571,Cc1nc[nH]c1C(C)Nc1c(C(C)C)c(C(C)C)nn1-c1ccccn1,GHFPQIGYUUVCTF-UHFFFAOYSA-N
rxn:2:149908:97114,CCc1cccc(-n2nc3c(c2NC(C)c2nc(-c4cc[nH]c4)c[nH]2)C(C)CC3)n1,TZZIRTIZFGKHPQ-UHFFFAOYSA-N
rxn:2:149908:121440,CCc1cccc(-n2nc3c(c2NC(C)c2cn4ncnc4cc2C)C(C)CC3)n1,QKGZCOWVRYCNSE-UHFFFAOYSA-N
rxn:2:152339:110366,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2cncnc2C)c1,PQZGGWJOSODLOR-UHFFFAOYSA-N
rxn:2:149908:105293,CCc1cccc(-n2nc3c(c2NC2CCCc4nc([S-])ncc42)C(C)CC3)n1,PQRDFCIRJCBIQX-UHFFFAOYSA-M
rxn:2:165549:137784,CCc1nn(-c2ccc(C)cn2)c(NC(c2ncnn2C)C2CC2)c1C1CC1,CIWVQUFYVLFVCR-UHFFFAOYSA-N
rxn:2:142766:104045,CCc1c(C)nn(-c2cccc(C(C)C)n2)c1NC(C)c1cn2ccnc2s1,KNGIIADFXYDPPS-UHFFFAOYSA-N
rxn:2:145075:110539,CCc1ccc(-n2nc(CC)c(CC)c2NC(C)c2nsnc2C)nc1,DFEYIZQCXYWOLL-UHFFFAOYSA-N
rxn:2:149908:124205,CCc1cccc(-n2nc3c(c2NC(C)c2n[nH]c4cnc(C)cc24)C(C)CC3)n1,QFLNJWWQTLFSKP-UHFFFAOYSA-N
rxn:2:121433:123047,CCCc1c(C)nn(-c2ccccn2)c1NC(C)c1c[nH]c2c(OC)ccnc12,REEIYBUNDSHQKC-UHFFFAOYSA-N
rxn:2:157094:73901,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2ncnc3ccsc23)c1,WYLWTUPQNDYLJJ-UHFFFAOYSA-N
rxn:2:162180:75247,CCc1cccc(-n2nc(C)c(C3CC3)c2NC2c3cccnc3CCC2F)n1,QNDLHQBOKJADPG-UHFFFAOYSA-N
rxn:2:161880:104045,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cn3ccnc3s2)n1,HHYGBQYORVHYGT-UHFFFAOYSA-N
rxn:2:146498:164917,Cc1nc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)cc2c1[nH]c1ccccc12,UOJOXTWXNIJWAY-UHFFFAOYSA-N
rxn:2:153693:115654,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnn(C)n2)n1,ZGGKSPYZKAPLOT-UHFFFAOYSA-N
rxn:2:148948:103871,CCCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2[nH]nc3cnccc23)c1,VZTNYJNQBHQTPV-UHFFFAOYSA-N
rxn:2:166108:137784,CCc1cncc(-n2nc(C)c(C3CC3)c2NC(c2ncnn2C)C2CC2)c1,JFGUHZXHVRXTGT-UHFFFAOYSA-N
rxn:2:146543:137784,Cc1ccncc1-n1nc(C)c(C(C)C)c1NC(c1ncnn1C)C1CC1,UGGRSPZZVVDHHZ-UHFFFAOYSA-N
rxn:2:149869:141514,COc1cncc2ncc(C(C)Nc3c(C4CCC4)c(C)nn3-c3ccc(C)cn3)n12,GZLQUYQMLZKCRM-UHFFFAOYSA-N
rxn:2:166350:81832,Cc1cccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc3cncc(C)n23)n1,LMVBCSPFQSMVPO-UHFFFAOYSA-N
rxn:2:144191:161231,Cc1cccc(-n2nc(C)c(C3(C)CC3)c2NC(C)c2cnc3scnn3c2=O)n1,UHUOGJXNTVYBNZ-UHFFFAOYSA-N
rxn:2:166872:102564,CCc1nn(-c2cc(C)ccn2)c(NC(c2cn[nH]c2)C2CC2)c1C1CC1,NPPJQBZSBTXTGD-UHFFFAOYSA-N
rxn:2:145664:134328,CCc1c(C)nn(-c2cncc(OC)c2)c1NC(CC)c1scnc1C,MFZUQGPOZHIIQJ-UHFFFAOYSA-N
rxn:2:149908:98229,CCc1cccc(-n2nc3c(c2NC(CC)c2ccc[nH]c2=O)C(C)CC3)n1,FVYLYZFNWYJCEP-UHFFFAOYSA-N
rxn:2:161880:138811,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2ncn3ccsc23)n1,LARPOBAWHZUQPH-UHFFFAOYSA-N
rxn:2:157094:137784,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(c2ncnn2C)C2CC2)c1,QCDLUSFKSXIFKV-UHFFFAOYSA-N
rxn:2:143752:137784,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(c2ncnn2C)C2CC2)c1,YHZZGYWBCPWRFC-UHFFFAOYSA-N
rxn:2:162511:82371,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2ncc(-c3ccc[nH]3)[nH]2)n1,RFLZODQRCOATEB-UHFFFAOYSA-N
rxn:2:165549:76375,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2nc(-c3ccc[nH]3)cs2)c1C1CC1,PWGGDKDEGJVNEJ-UHFFFAOYSA-N
rxn:2:126375:75433,Cc1nn(-c2ccccn2)c(NC(C)c2cncc3nccnc23)c1C(C)C,CDJWFZXDRSBZDO-UHFFFAOYSA-N
rxn:2:66606:137784,CCc1nn(-c2ccccn2)c(NC(c2ncnn2C)C2CC2)c1C(C)C,RDWFJLVQGHFJOL-UHFFFAOYSA-N
rxn:2:145821:134328,CCC(Nc1c(C2CC2)c(C)nn1-c1cccc(OC)c1)c1scnc1C,HVGPZXSPXYVEAY-UHFFFAOYSA-N
rxn:2:146467:110571,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2[nH]cnc2C)c1C(C)C,GGBLXLTYQKDBID-UHFFFAOYSA-N
rxn:2:147561:115719,CCc1ccc(-n2nc3c(c2NC(C)c2cnn4cccnc24)C(C)CC3)nc1,JMYPZKFXVGPNPY-UHFFFAOYSA-N
rxn:2:146467:111389,CCc1nn(-c2cc(C)ccn2)c(NC(c2cnn[nH]2)C2CC2)c1C(C)C,GBRFIDVXEQVMPP-UHFFFAOYSA-N
rxn:2:152339:105881,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2cnc3ncnn3c2C)c1,UAZMVLPTPDKPCF-UHFFFAOYSA-N
rxn:2:157094:110539,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2nsnc2C)c1,VKQZAOWQSGYDMX-UHFFFAOYSA-N
rxn:2:152711:113548,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(C)c1nccn2ncnc12,AFFKYCVOZHZGCG-UHFFFAOYSA-N
rxn:4:218098:226311,CCCOc1ccc(C)c(F)c1-c1cnc2cncc(Cl)n12,HVUKNBYCVQSSEG-UHFFFAOYSA-N
rxn:4:208147:227040,Cc1ccc(OC(C)C)c(-c2c(Cl)cncc2[N+](=O)[O-])c1,GKPPEEOVAKADRD-UHFFFAOYSA-N
rxn:4:211167:227332,CC(C)Oc1ccc(Cl)cc1-c1c(F)ncnc1Cl,MGQPSLJGLARKJO-UHFFFAOYSA-N
rxn:4:188596:228648,CCOc1c(-c2cc(C)cc(C)c2F)cc(Cl)cc1[N+](=O)[O-],QDKUUMIPXIPJGV-UHFFFAOYSA-N
rxn:4:195172:227742,O=[N+]([O-])c1cc(-c2ccc(C(F)(F)F)cc2Cl)cc(F)c1Cl,USOQBSKNUOKVIA-UHFFFAOYSA-N
rxn:4:195161:229145,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cccc(Cl)c2F)c1,UIUGXYHHIWVDPB-UHFFFAOYSA-N
rxn:4:180978:227783,O=[N+]([O-])c1cc(-c2cc(Cl)cc([B-](F)(F)F)c2)c(F)cc1F,YWWNSQJNKGXHPN-UHFFFAOYSA-N
rxn:4:185960:227034,CCCOC(=O)c1ccnc(Cl)c1-c1c(C#N)cccc1C1CC1,IAFMIESGXLIKAQ-UHFFFAOYSA-N
rxn:4:208147:226347,Cc1cc(-c2c(Cl)cncc2[N+](=O)[O-])c(OC(C)C)cc1F,VFEVMZXRFVPVGQ-UHFFFAOYSA-N
rxn:4:211118:225310,FC(F)(F)c1cc(-c2nc[nH]c2Cl)c(C2CC2)cc1Cl,VYVPAHXHQUXNBF-UHFFFAOYSA-N
rxn:4:208648:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(-c2nccs2)ccnc1Cl,WVDZRDDXQJCUAJ-UHFFFAOYSA-N
rxn:4:209155:228022,CC(C)c1ccc(Cl)cc1-c1c(Cl)ncnc1-c1ccccc1,VPAZTGYMJHRKNV-UHFFFAOYSA-N
rxn:4:208184:228011,FC(F)c1ncnc(Cl)c1-c1c(Cl)cccc1C1CC1,KZEKQLPTCSLPCC-UHFFFAOYSA-N
rxn:4:208071:227253,CCCOc1ccc(Cl)cc1-c1[nH]cnc1C(F)(F)F,IACRMGFWDRMNLO-UHFFFAOYSA-N
rxn:4:218098:227027,N#CC1(c2ccccc2-c2cnc3cncc(Cl)n23)CC1,YBSSWZQWAFGNLC-UHFFFAOYSA-N
rxn:4:218113:225605,Cc1cnc(OC2CCCC2)c(-c2cn3ncnc3cc2Cl)c1,RKKWIGSGCCPRMU-UHFFFAOYSA-N
rxn:4:195155:226262,CCCCOc1cccc(-c2cc(F)c(Cl)cc2[N+](=O)[O-])c1Cl,GJWTTWMPFAVJQK-UHFFFAOYSA-N
rxn:4:211527:226158,Clc1cncc2[nH]cc(-c3ccccc3N3CCCCC3)c12,CGRAINUSHQJDTI-UHFFFAOYSA-N
rxn:4:208147:225448,Cc1ccc(OC2CCCC2)c(-c2c(Cl)cncc2[N+](=O)[O-])c1,SZKWHXJYHMFIOI-UHFFFAOYSA-N
rxn:4:188868:228010,CC(C)OC(=O)c1ccnc(Cl)c1-c1cc(Cl)ccc1C1CC1,VUZDDAWDIHGUIS-UHFFFAOYSA-N
rxn:4:218410:227829,Cc1nc2cncc(Cl)n2c1-c1ccccc1C1CCC1,XLWUFWZCIYGDDS-UHFFFAOYSA-N
rxn:4:210215:226655,COc1cnc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c2c1F,NMXBHQNBDSQCBV-UHFFFAOYSA-N
rxn:4:218397:226422,Cn1cnc2c(Cl)ncc(-c3cc(F)ccc3N3CCCC3)c21,HSCRKHCHTJLRHY-UHFFFAOYSA-N
rxn:4:218410:226422,Cc1nc2cncc(Cl)n2c1-c1cc(F)ccc1N1CCCC1,IAAOLDNATCADQT-UHFFFAOYSA-N
rxn:4:206887:228638,Cc1cc(C)c(Cl)c(-c2cc(C)c(Cl)cc2S(=O)(=O)n2nc(C)cc2C)c1,VZEQCPOMILOYIL-UHFFFAOYSA-N
rxn:4:185960:228022,CCCOC(=O)c1ccnc(Cl)c1-c1cc(Cl)ccc1C(C)C,SSTBRDSWIOIMGP-UHFFFAOYSA-N
rxn:4:191790:229044,COc1cc([N+](=O)[O-])c(Cl)cc1-c1cc(C)cc(Cl)c1,YZYYCXLOAYCZOZ-UHFFFAOYSA-N
rxn:4:218098:227320,COc1cccc(N(C)C)c1-c1cnc2cncc(Cl)n12,UNGNDBNGHARKNL-UHFFFAOYSA-N
rxn:4:188868:227034,CC(C)OC(=O)c1ccnc(Cl)c1-c1c(C#N)cccc1C1CC1,YNNXYFHPWPKIFU-UHFFFAOYSA-N
rxn:4:208147:227585,CCOc1c(-c2c(Cl)cncc2[N+](=O)[O-])ccc(Cl)c1F,HUXQYPCRWZPRIO-UHFFFAOYSA-N
rxn:4:178926:227793,O=[N+]([O-])c1cc(-c2cc(C(F)F)cc(C(F)F)c2)c(F)cc1Cl,YQMAOAJRNILALW-UHFFFAOYSA-N
rxn:4:208147:225206,Cc1cc(C2CC2)c(-c2c(Cl)cncc2[N+](=O)[O-])cc1C(F)(F)F,AQPYFSGHFHSZST-UHFFFAOYSA-N
rxn:4:195166:226098,CCCCOc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1C,PMXZBNMODFBGOG-UHFFFAOYSA-N
rxn:4:191765:229143,COc1cc(-c2ccc(F)c(Cl)c2)c(Cl)c([N+](=O)[O-])c1,BJTLEWAKSJXKQU-UHFFFAOYSA-N
rxn:4:220837:226422,N#Cc1ncnc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c12,IDWNQKUWUJTKSX-UHFFFAOYSA-N
rxn:4:220837:226511,N#Cc1ncnc2[nH]cc(-c3cc(Cl)cnc3OCC3CC3)c12,SZTZXYLJABNRRW-UHFFFAOYSA-N
rxn:4:211527:226110,Cc1ccc(OCC(C)C)c(-c2c[nH]c3cncc(Cl)c23)c1,QKKOEPHTLAUWHH-UHFFFAOYSA-N
rxn:4:191782:226259,CCCCOc1ccc(-c2ccc(OC)c(F)c2[N+](=O)[O-])cc1Cl,WDLXBEJGZHNKQE-UHFFFAOYSA-N
rxn:4:218098:229016,Clc1cncc2ncc(-c3ccsc3C3CC3)n12,GRGASEWFHIIMPQ-UHFFFAOYSA-N
rxn:4:188393:228623,CCOC(=O)c1ccnc(Cl)c1-c1sccc1C1CCC1,OBJSDZQBKHSIKW-UHFFFAOYSA-N
rxn:4:177055:229193,Fc1cc(Cl)c(OCC2CC2)c(-c2c(F)cncc2Cl)c1,FEJLCPGQPHGWJB-UHFFFAOYSA-N
rxn:4:211118:227056,COc1cccc(C2CC2)c1-c1nc[nH]c1Cl,BOQVYCQWTPBVJF-UHFFFAOYSA-N
rxn:4:220837:226592,CC(C)Oc1cc(F)c(F)cc1-c1c[nH]c2ncnc(C#N)c12,SZKDXJWVMRHJNO-UHFFFAOYSA-N
rxn:4:218098:229015,CC(C)c1sccc1-c1cnc2cncc(Cl)n12,YIOSXUVLVGVGPP-UHFFFAOYSA-N
rxn:4:195635:226489,Cc1cc(-c2ccc(OCCCF)c(Cl)c2)c(Cl)cc1[N+](=O)[O-],MLCQMZDAWYMOED-UHFFFAOYSA-N
rxn:4:220837:226110,Cc1ccc(OCC(C)C)c(-c2c[nH]c3ncnc(C#N)c23)c1,OIHIPRPGBGKMRE-UHFFFAOYSA-N
rxn:4:208404:226601,Cc1cncc([N+](=O)[O-])c1-c1c(OC(C)C)ccc(F)c1F,SMWHAPOACPYGFS-UHFFFAOYSA-N
rxn:4:215391:228842,Cc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc(Cl)c1F,FOBFTAWZBFPQMW-UHFFFAOYSA-N
rxn:4:188596:227346,CCCc1cc(F)c(-c2cc(Cl)cc([N+](=O)[O-])c2OCC)c(F)c1,TWXALVFNLRWJDQ-UHFFFAOYSA-N
rxn:4:191516:228631,COC(=O)c1ccnc(Cl)c1-c1ccsc1C1CCC1,GLAZPOMXSDUXAJ-UHFFFAOYSA-N
rxn:4:218113:227004,CC(C)COc1ccccc1-c1cn2ncnc2cc1Cl,BBTCRDICMNQQPC-UHFFFAOYSA-N
rxn:4:177050:229193,Fc1cc(OCC2CC2)c(-c2c(F)cncc2Cl)cc1F,KVEVSOJPMCQUAZ-UHFFFAOYSA-N
rxn:4:177055:229177,Fc1cc(Cl)c(OCC2CC2)c(-c2c(F)cncc2F)c1,QAMQQGLDMADESZ-UHFFFAOYSA-N
rxn:4:189090:229193,O=[N+]([O-])c1ccc(OC2CCC2)c(-c2c(F)cncc2Cl)c1,GCGWOTISLOIUOM-UHFFFAOYSA-N
rxn:4:218410:228022,Cc1nc2cncc(Cl)n2c1-c1cc(Cl)ccc1C(C)C,UTDBUUZQATUGDY-UHFFFAOYSA-N
rxn:4:186402:229015,CC(C)c1sccc1-c1c(C(=O)OCc2ccccc2)ccnc1Cl,YFYCYLBTTUOQGO-UHFFFAOYSA-N
rxn:4:174842:229193,C#Cc1cccc(OCCC)c1-c1c(F)cncc1Cl,JJMIXSDXAWSIGW-UHFFFAOYSA-N
rxn:4:211118:226344,COc1cc(-c2nc[nH]c2Cl)c(C2CC2)cc1Cl,ATRLJCPGMFDNCZ-UHFFFAOYSA-N
rxn:4:220837:223011,CC(C)Oc1cc2cn[nH]c2cc1-c1c[nH]c2ncnc(C#N)c12,FZZUVXBCKQFJDV-UHFFFAOYSA-N
rxn:4:208147:226511,O=[N+]([O-])c1cncc(Cl)c1-c1cc(Cl)cnc1OCC1CC1,BVRDOYYHFUFGRU-UHFFFAOYSA-N
rxn:4:188596:228492,CCOc1c(-c2c(F)cc(F)c(F)c2F)cc(Cl)cc1[N+](=O)[O-],RAONCFSYRKEEEF-UHFFFAOYSA-N
rxn:4:218412:228225,Cc1c(-c2cc(Cl)cnc2C2CC2)cn2ncnc2c1Cl,WYHQECBXMMKLND-UHFFFAOYSA-N
rxn:4:216370:225310,O=[N+]([O-])c1[nH]cnc1-c1cc(C(F)(F)F)c(Cl)cc1C1CC1,FFDAMJNFMXOHHS-UHFFFAOYSA-N
rxn:4:211118:224734,FC(F)(F)c1ccc(-c2nc[nH]c2Cl)c(OCC2CC2)c1,VGUSKJWSGJWKBH-UHFFFAOYSA-N
rxn:4:221006:225310,FC(F)(F)c1cc(-c2n[nH]c3nc(Cl)cnc23)c(C2CC2)cc1Cl,JAGFPBKRPJMCOS-UHFFFAOYSA-N
rxn:4:211155:226655,Clc1cnc(N2CCCC2)c(-c2cncnc2Cl)c1,SIITUTVNMKAZIZ-UHFFFAOYSA-N
rxn:4:195172:228448,O=[N+]([O-])c1cc(-c2ccc(C(F)F)cc2Cl)cc(F)c1Cl,GGTCBGBENCQGLR-UHFFFAOYSA-N
rxn:4:208186:227332,CC(C)Oc1ccc(Cl)cc1-c1cncnc1C(F)(F)F,ZMSHKMHJXOZEKQ-UHFFFAOYSA-N
rxn:4:188598:228948,CCOc1c(-c2cc(Cl)c(F)cc2F)cc(F)cc1[N+](=O)[O-],GECAIOJKAGWGOC-UHFFFAOYSA-N
rxn:4:208147:225619,O=[N+]([O-])c1cncc(Cl)c1-c1ccc(Cl)cc1OC1CCCC1,ZKOLHXSNRGRLLC-UHFFFAOYSA-N
rxn:4:218098:227472,CCCOc1ncc(Cl)cc1-c1cnc2cncc(Cl)n12,ARDUXXLHLSHNNL-UHFFFAOYSA-N
rxn:4:188527:228960,CCOc1ccc(-c2cc(Cl)cc(F)c2F)cc1[N+](=O)[O-],UGNDYCWLILLNFJ-UHFFFAOYSA-N
rxn:4:178671:227793,O=[N+]([O-])c1cc(-c2cc(F)c(OC(F)F)c(F)c2)c(F)cc1Cl,WQKQEBMZPYGMRG-UHFFFAOYSA-N
rxn:4:186402:227034,N#Cc1cccc(C2CC2)c1-c1c(C(=O)OCc2ccccc2)ccnc1Cl,HUMDTYLCYHWRPJ-UHFFFAOYSA-N
rxn:4:215391:228844,Cc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc(F)c1F,FKSKAWCNFBNXPI-UHFFFAOYSA-N
rxn:4:218098:228152,CCOc1ccc(Cl)cc1-c1cnc2cncc(Cl)n12,LBHWCFZEYQKHJN-UHFFFAOYSA-N
rxn:4:211527:227082,Clc1cncc2[nH]cc(-c3ccccc3N3CCCC3)c12,DCXBPWDEBYNPBD-UHFFFAOYSA-N
rxn:4:188393:228631,CCOC(=O)c1ccnc(Cl)c1-c1ccsc1C1CCC1,DQLDRKSLEUTAMR-UHFFFAOYSA-N
rxn:4:217235:226422,N#Cc1ccnc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c12,JKVZIERDDCQRKE-UHFFFAOYSA-N
rxn:4:182446:227793,O=[N+]([O-])c1cc(-c2ccc(F)c(Cl)c2)c(F)cc1Cl,WOFQWLBPDMCBRW-UHFFFAOYSA-N
rxn:4:220837:226601,CC(C)Oc1ccc(F)c(F)c1-c1c[nH]c2ncnc(C#N)c12,PYGLTGHSWJPVFR-UHFFFAOYSA-N
rxn:4:211118:225206,Cc1cc(C2CC2)c(-c2nc[nH]c2Cl)cc1C(F)(F)F,KVRYUXFJMXDOPK-UHFFFAOYSA-N
rxn:4:211944:227226,Cc1cncc2[nH]cc(-c3cccnc3OCC(C)C)c12,JEFWZMXNUGORSP-UHFFFAOYSA-N
rxn:4:211490:227331,CC(C)Oc1cccc(F)c1-c1cncc2[nH]cc(Cl)c12,CUMZLUNTQXHCRS-UHFFFAOYSA-N
rxn:4:186402:229013,O=C(OCc1ccccc1)c1ccnc(Cl)c1-c1sccc1C1CC1,NZYNPZIFUZIERS-UHFFFAOYSA-N
rxn:4:218113:227089,Clc1cc2ncnn2cc1-c1ccncc1C1CCCC1,FSOJHWMVBFSNHD-UHFFFAOYSA-N
rxn:4:218162:226655,Clc1cnc(N2CCCC2)c(-c2c[nH]c3ncnc(Cl)c23)c1,NZQGQBKBSZPEMZ-UHFFFAOYSA-N
rxn:4:198159:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(F)cncc1Cl,IEHPIOVFKBBUMC-UHFFFAOYSA-N
rxn:4:195173:226601,CC(C)Oc1ccc(F)c(F)c1-c1c([N+](=O)[O-])ccc(F)c1Cl,YEGMKILPWDRAGF-UHFFFAOYSA-N
rxn:4:215391:228832,Cc1cc(F)c(F)c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,DVGYDACSBXNVCD-UHFFFAOYSA-N
rxn:4:220837:226421,N#Cc1ncnc2[nH]cc(-c3ccc(Cl)cc3N3CCCC3)c12,GCAKRGZXODQQRA-UHFFFAOYSA-N
rxn:4:191516:228011,COC(=O)c1ccnc(Cl)c1-c1c(Cl)cccc1C1CC1,RONIIVPUYNLHDU-UHFFFAOYSA-N
rxn:4:217220:226655,O=[N+]([O-])c1c(-c2cc(Cl)cnc2N2CCCC2)ccc2nsnc12,BEHDVRMXQJOCBE-UHFFFAOYSA-N
rxn:4:211118:225619,Clc1ccc(-c2nc[nH]c2Cl)c(OC2CCCC2)c1,BICXTQBVXCEEAO-UHFFFAOYSA-N
rxn:4:178688:227793,O=[N+]([O-])c1cc(-c2cc(F)cc(OC(F)F)c2F)c(F)cc1Cl,XXTPNNODIINUKV-UHFFFAOYSA-N
rxn:4:218128:227331,CC(C)Oc1cccc(F)c1-c1c(Cl)ncc2[nH]cnc12,XHPZRIQRPNBQFC-UHFFFAOYSA-N
rxn:4:220837:227331,CC(C)Oc1cccc(F)c1-c1c[nH]c2ncnc(C#N)c12,YJNGQZBTQHEOTL-UHFFFAOYSA-N
rxn:4:206887:228440,COc1cc(Cl)c(F)c(-c2cc(C)c(Cl)cc2S(=O)(=O)n2nc(C)cc2C)c1,SIPVTCDSUVLINY-UHFFFAOYSA-N
rxn:4:208157:225605,Cc1cnc(OC2CCCC2)c(-c2c([N+](=O)[O-])ccnc2Cl)c1,IRKBDHMUBPUHPH-UHFFFAOYSA-N
rxn:4:220837:228435,CSc1ccc(F)c(F)c1-c1c[nH]c2ncnc(C#N)c12,QHWINIXDYKAUTJ-UHFFFAOYSA-N
rxn:4:208071:225310,FC(F)(F)c1cc(-c2[nH]cnc2C(F)(F)F)c(C2CC2)cc1Cl,VVRLUFJKDUWSOD-UHFFFAOYSA-N
rxn:4:188868:228011,CC(C)OC(=O)c1ccnc(Cl)c1-c1c(Cl)cccc1C1CC1,LFIYCXWVGCREQZ-UHFFFAOYSA-N
rxn:4:186155:229193,O=[N+]([O-])c1ccc(OCC2CC2)c(-c2c(F)cncc2Cl)c1,CUFPHDRTLNKEPK-UHFFFAOYSA-N
rxn:4:211457:226279,Cc1cnc(OCC(C)C)c(-c2cccc3ncc(Cl)n23)c1,WQEANIBBNFCBLU-UHFFFAOYSA-N
rxn:4:220837:227829,N#Cc1ncnc2[nH]cc(-c3ccccc3C3CCC3)c12,HOXMMBWAFQFCAX-UHFFFAOYSA-N
rxn:4:177075:229193,Fc1cncc(Cl)c1-c1ccc(C(F)(F)F)cc1OC1CC1,DEULEWYESHKBKW-UHFFFAOYSA-N
rxn:4:191784:226259,CCCCOc1ccc(-c2cc(OC)cc(F)c2[N+](=O)[O-])cc1Cl,CSLUXWWIAJPWNP-UHFFFAOYSA-N
rxn:4:188393:223112,CCOC(=O)c1ccnc(Cl)c1-c1c(C(C)C)ccc2[nH]ncc12,RNDALJAYTAAQIC-UHFFFAOYSA-N
rxn:4:188596:228939,CCOc1c(-c2c(F)cc(F)cc2F)cc(Cl)cc1[N+](=O)[O-],IPMDPBJNZUKIPJ-UHFFFAOYSA-N
rxn:4:218098:227492,COc1ncnc(C2CC2)c1-c1cnc2cncc(Cl)n12,GSHFJQQUVAYUKS-UHFFFAOYSA-N
rxn:4:208157:227335,CC(C)Oc1cc(Cl)ccc1-c1c([N+](=O)[O-])ccnc1Cl,KSOYCADZPRFENB-UHFFFAOYSA-N
rxn:4:195250:226259,CCCCOc1ccc(-c2cc(F)c(F)c(F)c2[N+](=O)[O-])cc1Cl,FFBSDEJXQRBVRT-UHFFFAOYSA-N
rxn:4:188595:228956,CCOc1c(Cl)cc(-c2cc(F)c(Cl)cc2F)cc1[N+](=O)[O-],AZSMUCZUIZYXIF-UHFFFAOYSA-N
rxn:4:218128:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(Cl)ncc2[nH]cnc12,MRGNRDCNBVCXGB-UHFFFAOYSA-N
rxn:4:195167:228942,O=[N+]([O-])c1cc(Cl)cc(-c2c(F)cc(Cl)cc2F)c1F,NLKBQYFSNSYZJM-UHFFFAOYSA-N
rxn:4:220837:227056,COc1cccc(C2CC2)c1-c1c[nH]c2ncnc(C#N)c12,WASXVDCJSUCIDY-UHFFFAOYSA-N
rxn:4:195922:226655,Clc1cnc(N2CCCC2)c(-c2c(-c3ccco3)ccnc2Cl)c1,WVOLKHUUZDCNDP-UHFFFAOYSA-N
rxn:4:218113:226279,Cc1cnc(OCC(C)C)c(-c2cn3ncnc3cc2Cl)c1,WYXUKKUDXOLRGP-UHFFFAOYSA-N
rxn:4:185960:229013,CCCOC(=O)c1ccnc(Cl)c1-c1sccc1C1CC1,BQVFNQCQBAFRFC-UHFFFAOYSA-N
rxn:4:195649:226259,CCCCOc1ccc(-c2cc(F)cc(C)c2[N+](=O)[O-])cc1Cl,WOKDKGBEKOHRKA-UHFFFAOYSA-N
rxn:4:211944:226422,Cc1cncc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c12,VDEVNMWGJPRLSU-UHFFFAOYSA-N
rxn:4:218098:227504,CC(C)Oc1ncc(Cl)cc1-c1cnc2cncc(Cl)n12,FTOMNWFQSPDAKO-UHFFFAOYSA-N
rxn:4:185960:228234,CCCOC(=O)c1ccnc(Cl)c1-c1c(C2CC2)ccnc1F,ODLWAGSMRNYOKN-UHFFFAOYSA-N
rxn:4:218098:227914,CC(C)Oc1ccccc1-c1cnc2cncc(Cl)n12,OQZLGYPPFQELAM-UHFFFAOYSA-N
rxn:1:44254:32421,Clc1cc(C#CCCn2cc(-c3ncc(Br)[nH]3)nn2)cc(Cl)c1Cl,BXEOQRKRTGLHPV-UHFFFAOYSA-N
rxn:1:62314:31313,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(=O)[nH]n4)nn3)O[C@H]1C2,XWRZGGFGQAXQLY-KGPYBZMQSA-N
rxn:1:42388:2456,O=C(OCCBr)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,CXONDPOFUPDRCR-UHFFFAOYSA-N
rxn:1:62314:14744,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4csc(C=O)n4)nn3)O[C@H]1C2,XGPNYBDSNPAYTM-KGPYBZMQSA-N
rxn:1:55196:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cc(Cl)ccc4Cl)nn3)c2)OC1(C)C,CIOOFYZYZPZGKN-UHFFFAOYSA-N
rxn:1:42388:23224,Clc1cc(C#CCn2cc([C@H]3CCOC3)nn2)cc(Cl)c1Cl,APAIMFDLXOPTKZ-NSHDSACASA-N
rxn:1:47241:771,OC(Cn1cc(CCC2(CCI)N=N2)nn1)C(O)c1cc(Cl)c(F)c(Cl)c1,DAELFAYJFWLWQC-UHFFFAOYSA-N
rxn:1:62314:846,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4cc(I)cn4)nn3)O[C@H]1C2,SZTZFSMUNGZXMG-ZJTBUFPUSA-N
rxn:1:59616:18238,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CCC4)c3Cl)nn2)c2cccs2)OC1(C)C,AAZHQXKLFAAJOL-UHFFFAOYSA-N
rxn:1:62314:11901,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(C=O)o4)nn3)O[C@H]1C2,CDVRKRIZZAFBLY-QNXJAITQSA-N
rxn:1:50351:24037,Cc1cc(C2C(Cn3cc(-c4ccnc(Cl)c4Cl)nn3)C2(F)F)c(Cl)cc1N,DNCOUZOPTQHVBB-UHFFFAOYSA-N
rxn:1:59599:18240,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c2ccc(F)cc2)OC1(C)C,AISMDDQELTTYOV-UHFFFAOYSA-N
rxn:1:62314:32129,COC(=O)c1csc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1,JKPICUGGQRHBON-YAFBBNGDSA-N
rxn:1:59588:14744,CC1(C)OB(C(F)=C(Cn2cc(-c3csc(C=O)n3)nn2)C(F)(F)F)OC1(C)C,FYEROWDQBZZCPX-UHFFFAOYSA-N
rxn:1:42407:12225,OC(CCCl)c1cn(CC#Cc2ccc(Cl)c(CCl)c2)nn1,URCAMNATIPTGDJ-UHFFFAOYSA-N
rxn:1:59616:39513,CC1(C)OB(C(F)=C(Cn2cc(CNC(=O)c3ccnc(Cl)c3)nn2)c2cccs2)OC1(C)C,HYCYWXAANHQUEO-UHFFFAOYSA-N
rxn:1:42379:30971,C[C@H]1C[C@](O)(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C(=O)N1C,MFENDBBNJWAPNZ-BTDLBPIBSA-N
rxn:1:59601:18240,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c2cccc(F)c2)OC1(C)C,AWSRBOLRPGUFHT-UHFFFAOYSA-N
rxn:1:42120:3315,Clc1ccc(C#CCn2cc(CNCCBr)nn2)cc1Cl,JXEALAGZCILJOT-UHFFFAOYSA-N
rxn:1:62314:31462,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4coc(C=O)c4)nn3)O[C@H]1C2,MPXMWBHUNGHHMA-GMSVFPDRSA-N
rxn:1:50351:524,Cc1cc(C2C(Cn3cc(-c4ccnc(Cl)c4F)nn3)C2(F)F)c(Cl)cc1N,FYBBSISHPAXUMU-UHFFFAOYSA-N
rxn:1:42377:2070,CC1(C(=O)c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CCCN1,UUZZTFYZZWJHSD-UHFFFAOYSA-N
rxn:1:42388:24116,O=c1c(Cl)nccn1Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,PJYZJTAEXWXUSL-UHFFFAOYSA-N
rxn:1:42388:39426,ClCOCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,NCNHNEFMWKCASG-UHFFFAOYSA-N
rxn:1:49777:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(Br)ccc4Cl)C3(F)F)nn2)OC1(C)C,BNHOHWGSJDUROL-UHFFFAOYSA-N
rxn:1:62314:8724,COc1csc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1,NCTGLYQFWJSHRD-RFKDYROBSA-N
rxn:1:55527:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cc(Cl)c(Cl)cc4Cl)nn3)c2)OC1(C)C,QKRYXPQJPVOPEX-UHFFFAOYSA-N
rxn:1:47232:8588,OC(Cn1cc(CCC2(CCBr)N=N2)nn1)C(O)c1cc(Cl)cc(Cl)c1Cl,BWOBHJJSZXQFJN-UHFFFAOYSA-N
rxn:1:62314:39292,CSCc1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1,IGHSDJBIYKKERQ-ADFQXLFPSA-N
rxn:1:50417:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(F)c(N)cc4Cl)C3(F)F)nn2)OC1(C)C,OJZNCEWCFFHHGD-UHFFFAOYSA-N
rxn:1:44244:32421,Clc1cc(Cl)c(Cl)c(C#CCCn2cc(-c3ncc(Br)[nH]3)nn2)c1,JEXMGGPSXMZXRW-UHFFFAOYSA-N
rxn:1:40253:11738,CC(CCO)c1cn(CC=Cc2cc(Cl)c(Cl)cc2Cl)nn1,HXDADFRNEPGTIO-UHFFFAOYSA-N
rxn:1:62314:31501,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4csc(CO)c4)nn3)O[C@H]1C2,BYDYPBLODBLFGC-GMSVFPDRSA-N
rxn:1:62314:5997,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4ccc(I)n4)nn3)O[C@H]1C2,XLQKSXFVFIJGCG-RRVGISBRSA-N
rxn:1:55225:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cccc(Cl)c4Br)nn3)c2)OC1(C)C,JXLFNVGUUHYLRT-UHFFFAOYSA-N
rxn:1:40255:11738,CC(CCO)c1cn(CC=Cc2cc(Cl)cc(Cl)c2Cl)nn1,UERKYOHBRCOWGJ-UHFFFAOYSA-N
rxn:1:47240:8588,OC(Cn1cc(CCC2(CCBr)N=N2)nn1)C(O)c1cc(Cl)c(Cl)c(Cl)c1,BYKHJQRMXUVKFW-UHFFFAOYSA-N
rxn:1:42377:24200,CC(c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)N1CCC1,YCWQEQDZNGQVPT-UHFFFAOYSA-N
rxn:1:62314:8688,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4nc(C=O)cs4)nn3)O[C@H]1C2,MEYIVZQMMGSQKG-KGPYBZMQSA-N
rxn:4:184513:227034,CCCCOC(=O)c1ccnc(Cl)c1-c1c(C#N)cccc1C1CC1,QLOYOZORBRSJIQ-UHFFFAOYSA-N
rxn:4:184513:228234,CCCCOC(=O)c1ccnc(Cl)c1-c1c(C2CC2)ccnc1F,GWIYFSZDZYWZDS-UHFFFAOYSA-N
rxn:4:192953:227034,COc1ccc(-c2ccnc(Cl)c2-c2c(C#N)cccc2C2CC2)cc1,YSQIMNFGKBUHFL-UHFFFAOYSA-N
rxn:4:215391:229036,Cc1cc(F)ccc1-c1cnc(S(N)(=O)=O)c([N+](=O)[O-])c1,BCXYSSLGXVJAKE-UHFFFAOYSA-N
rxn:4:195166:225089,CCCCCOc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])c(F)c1F,YDZJCYOKHGEPEO-UHFFFAOYSA-N
rxn:4:206887:228753,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cccc(F)c2C#N)n1,BMXWZBDGJKQEIY-UHFFFAOYSA-N
rxn:4:216013:228543,CCCCc1ccsc1-c1c[nH]c2ncnc(C(=O)OC)c12,CSSANNRUMWFQFM-UHFFFAOYSA-N
rxn:4:188393:229013,CCOC(=O)c1ccnc(Cl)c1-c1sccc1C1CC1,BVVYVIVRVMJEIB-UHFFFAOYSA-N
rxn:4:186402:228923,CSc1ccnc(F)c1-c1c(C(=O)OCc2ccccc2)ccnc1Cl,TUCYRPURGBBGTP-UHFFFAOYSA-N
rxn:4:185960:226422,CCCOC(=O)c1ccnc(Cl)c1-c1cc(F)ccc1N1CCCC1,XMTQWUNUADKXSA-UHFFFAOYSA-N
rxn:4:218098:226255,CCCCOc1ccc(Cl)cc1-c1cnc2cncc(Cl)n12,WRSSBYIYFOWIPW-UHFFFAOYSA-N
rxn:4:177036:229177,CCOc1ccc(F)c(SC)c1-c1c(F)cncc1F,HPIZEADGELQVHS-UHFFFAOYSA-N
rxn:4:177036:229193,CCOc1ccc(F)c(SC)c1-c1c(F)cncc1Cl,DMECERVAHPOTIV-UHFFFAOYSA-N
rxn:4:218113:225938,FC(F)(F)c1cc(-c2cn3ncnc3cc2Cl)c(C2CC2)cn1,GZHRJEUMIQBWNR-UHFFFAOYSA-N
rxn:4:202947:228631,CCOC(=O)c1ncnc(Cl)c1-c1ccsc1C1CCC1,DIYMYYCSKVMTDX-UHFFFAOYSA-N
rxn:4:188393:226422,CCOC(=O)c1ccnc(Cl)c1-c1cc(F)ccc1N1CCCC1,SYJFZHWWCZKDAL-UHFFFAOYSA-N
rxn:4:218098:227355,CCOc1ccc(C)c(F)c1-c1cnc2cncc(Cl)n12,OQULAYCLAKWYCH-UHFFFAOYSA-N
rxn:4:202947:227548,CCOC(=O)c1ncnc(Cl)c1-c1c(OCC)ccc(F)c1F,GXZUOFKBQDQNTB-UHFFFAOYSA-N
rxn:4:209116:229013,Clc1nccc(-c2ccccn2)c1-c1sccc1C1CC1,SBKKXVAAOFRCOD-UHFFFAOYSA-N
rxn:4:207180:226655,COC(=O)c1c[nH]c2nccc(-c3cc(Cl)cnc3N3CCCC3)c12,QNPWTMJZMRATLP-UHFFFAOYSA-N
rxn:4:216446:226655,Cc1ncnc(C#N)c1-c1cc(Cl)cnc1N1CCCC1,KSIAIMXTVKTHTD-UHFFFAOYSA-N
rxn:4:188595:228946,CCOc1c(Cl)cc(-c2cc(F)c(F)cc2F)cc1[N+](=O)[O-],MEAHAXOXSMNNSL-UHFFFAOYSA-N
rxn:4:217235:225665,N#Cc1ccnc2[nH]cc(-c3ccc(Cl)cc3N3CCCCC3)c12,OXIVZOCQXBKRBP-UHFFFAOYSA-N
rxn:4:188596:228946,CCOc1c(-c2cc(F)c(F)cc2F)cc(Cl)cc1[N+](=O)[O-],XNRKHQCOTLULOG-UHFFFAOYSA-N
rxn:4:211314:226655,Clc1cnc(N2CCCC2)c(-c2cncc3ncsc23)c1,YACQNCPSUPTUQF-UHFFFAOYSA-N
rxn:4:208648:227839,Cc1cccc(C2CC2)c1-c1c(-c2nccs2)ccnc1Cl,CSHNZXNECIKBJZ-UHFFFAOYSA-N
rxn:4:191260:227794,C#Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc(C#C)n1,IXGLCQZLZDQTJF-UHFFFAOYSA-N
rxn:4:181020:227793,O=[N+]([O-])c1cc(-c2cc(Cl)c(C(F)(F)F)cc2F)c(F)cc1Cl,NPFFXVXUJFYQHC-UHFFFAOYSA-N
rxn:4:188868:228234,CC(C)OC(=O)c1ccnc(Cl)c1-c1c(C2CC2)ccnc1F,VIBXVSBUKGVQPT-UHFFFAOYSA-N
rxn:4:174998:227794,CCCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1Cl,WJWMPCYWXWZVOB-UHFFFAOYSA-N
rxn:4:191621:229139,O=[N+]([O-])c1cc(C(F)(F)F)cc(-c2c(F)cccc2Cl)c1Cl,XQCCJSZRTIJEHC-UHFFFAOYSA-N
rxn:4:191516:228623,COC(=O)c1ccnc(Cl)c1-c1sccc1C1CCC1,PPXLKACPNIGOSM-UHFFFAOYSA-N
rxn:4:220837:227336,CC(C)Oc1cc(F)ccc1-c1c[nH]c2ncnc(C#N)c12,MZJMYYRNICOFJE-UHFFFAOYSA-N
rxn:4:215391:229028,Cc1cc(Cl)ccc1-c1cnc(S(N)(=O)=O)c([N+](=O)[O-])c1,QNFRETDHVACUEN-UHFFFAOYSA-N
rxn:4:208648:227034,N#Cc1cccc(C2CC2)c1-c1c(-c2nccs2)ccnc1Cl,FLHLTFGHTYLQHT-UHFFFAOYSA-N
rxn:4:186402:228234,O=C(OCc1ccccc1)c1ccnc(Cl)c1-c1c(C2CC2)ccnc1F,MGNUCJJRGCKRCP-UHFFFAOYSA-N
rxn:4:179709:229193,Fc1cncc(Cl)c1-c1cc(Cl)ccc1OC1CCC1,UCTVEQQKMGPDIM-UHFFFAOYSA-N
rxn:4:218113:225820,FC(F)(F)c1cccc(C2CC2)c1-c1cn2ncnc2cc1Cl,IDGSQROZEWDICM-UHFFFAOYSA-N
rxn:1:50351:32691,Cc1cc(C2C(Cn3cc(-c4ccc(F)c(Cl)n4)nn3)C2(F)F)c(Cl)cc1N,JAXBNAYMQIGQEK-UHFFFAOYSA-N
rxn:1:40255:11692,CC(O)CCc1cn(CC=Cc2cc(Cl)cc(Cl)c2Cl)nn1,XBFXQHMISJERSV-UHFFFAOYSA-N
rxn:1:42379:6555,OCC(F)CCCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,ZZTKRUDKLQSQOU-UHFFFAOYSA-N
rxn:1:42377:981,CC(c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)N(C)C,NKJRKCJGAUZCOW-UHFFFAOYSA-N
rxn:1:55204:31878,CC1(C)OB(Cc2cn(CC3CC3c3cccc(Cl)c3Cl)nn2)OC1(C)C,GPMXBYQWQKZKFO-UHFFFAOYSA-N
rxn:1:49945:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(N)ccc4Cl)C3(F)F)nn2)OC1(C)C,ZBFSLVOJVMQOQQ-UHFFFAOYSA-N
rxn:1:49946:31878,CC1(C)OB(Cc2cn(CC3C(c4ccc(N)cc4Cl)C3(F)F)nn2)OC1(C)C,IBWUFEMFCXEDIG-UHFFFAOYSA-N
rxn:1:62314:8588,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CCC4(CCBr)N=N4)nn3)O[C@H]1C2,FANSRNYUQOHAMK-CRXBHQRLSA-N
rxn:1:42379:39481,Clc1cc(Cl)c(Cl)c(C#CCn2cc(COCCI)nn2)c1,XHPJDGCWTBSPOY-UHFFFAOYSA-N
rxn:1:55723:27741,CC1(C)OB(c2cnc(-c3cn(CC4CC4c4cc(Cl)c(O)cc4Cl)nn3)nc2)OC1(C)C,SSZZTUYPGHHPJK-UHFFFAOYSA-N
rxn:1:40255:3726,OCCC1(c2cn(CC=Cc3cc(Cl)cc(Cl)c3Cl)nn2)CC1,XYUXNCPWSRBENR-UHFFFAOYSA-N
rxn:1:42313:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4cc(F)cnc4Cl)nn3)nc2)OC1(C)C,LRQPDCWNWVMPDH-UHFFFAOYSA-N
rxn:1:55715:8679,Cc1cc(Cl)cnc1-c1cn(CC2CC2c2cc(Cl)cc(Cl)c2O)nn1,ZRESMASRWRRNKL-UHFFFAOYSA-N
rxn:1:62314:6009,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4coc(CO)c4)nn3)O[C@H]1C2,JKLUFZQLIHCXGE-GMSVFPDRSA-N
rxn:1:62314:31554,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4nc(CO)cs4)nn3)O[C@H]1C2,WIYWGJVSOBRSAG-KGPYBZMQSA-N
rxn:1:40255:8772,OCCCCc1cn(CC=Cc2cc(Cl)cc(Cl)c2Cl)nn1,UTGADCSXCFRAGC-UHFFFAOYSA-N
rxn:1:59602:18240,CC1(C)OB(C(F)=C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c2ccc(C#N)cc2)OC1(C)C,XXVVAYKBAFYYCQ-UHFFFAOYSA-N
rxn:1:45249:31878,CC1(C)OB(Cc2cn(CCC#Cc3ccnc(Cl)c3Cl)nn2)OC1(C)C,KBRJKIXCMGIOET-UHFFFAOYSA-N
rxn:1:42377:30971,C[C@H]1C[C@](O)(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C(=O)N1C,FMPUQPOAWKLMIA-BTDLBPIBSA-N
rxn:1:47123:27063,Cc1nc(C(O)C(O)Cn2cc(C3CC(=O)N(c4nc(N)c5[nH]cnc5n4)C3)nn2)ccc1F,CNARFAKIVWWROX-UHFFFAOYSA-N
rxn:1:42377:39739,C=C[C@](C)(O)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,NFGLSCYFCLLQRB-HNNXBMFYSA-N
rxn:1:62314:1162,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4csc(CO)n4)nn3)O[C@H]1C2,VPLHPICPFKEPLU-KGPYBZMQSA-N
rxn:1:42388:1938,Cc1noc(C(C)(O)c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,AVVDRXFQVAUKBQ-UHFFFAOYSA-N
rxn:1:55197:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4ccc(Cl)cc4Cl)nn3)c2)OC1(C)C,DTXOPIRPLDKLRR-UHFFFAOYSA-N
rxn:1:59597:11636,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(-n2cc(CN(C)C)nn2)cc1,PEBSPWCQWDODIN-UHFFFAOYSA-N
rxn:1:42379:10807,CN(CCO)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,FVZYXXLHDXJTJY-UHFFFAOYSA-N
rxn:1:42388:23608,O=S(=O)(CCl)NCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,AKYXBHQFSMVIDH-UHFFFAOYSA-N
rxn:1:62314:1890,CSc1nccc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1,VMHBKFNVPOPKIZ-PGTIGXJVSA-N
rxn:1:49963:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(Br)ccc4N)C3(F)F)nn2)OC1(C)C,SJVLIHIJYUOZJP-UHFFFAOYSA-N
rxn:1:42388:38572,O=c1[nH][nH]c(=O)n1Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,CLRMJRSDXPAQLT-UHFFFAOYSA-N
rxn:1:62314:11933,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4csc(C=O)c4)nn3)O[C@H]1C2,NBRQXZKESFWTST-GMSVFPDRSA-N
rxn:1:55529:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4c(Cl)ccc(Cl)c4Cl)nn3)c2)OC1(C)C,IHTGJIZJCDKABD-UHFFFAOYSA-N
rxn:1:42377:30970,C[C@@H]1C[C@](O)(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C(=O)N1C,FMPUQPOAWKLMIA-QGHHPUGFSA-N
rxn:1:42388:3615,Cc1c(Br)cc(C=O)n1Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,APDYWJUPPSJWAA-UHFFFAOYSA-N
rxn:1:42379:5913,Nc1nc(Cl)c(N)c(OCc2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)n1,DEZOBTIDTLZYQK-UHFFFAOYSA-N
rxn:1:42377:23641,C[C@H]1C[C@@](O)(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)C(=O)N1C,FMPUQPOAWKLMIA-DYZYQPBXSA-N
rxn:1:47242:771,OC(Cn1cc(CCC2(CCI)N=N2)nn1)C(O)c1cc(F)c(Cl)c(Cl)c1,UVXNUNHNZYTYGC-UHFFFAOYSA-N
rxn:1:42388:37912,Cn1nc(Br)c(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,YZEKXQPKXLCSAO-UHFFFAOYSA-N
rxn:1:59616:1556,CC1(C)OB(C(F)=C(Cn2cc(CNC(=O)c3cnc(Cl)c(Br)c3)nn2)c2cccs2)OC1(C)C,VWCODEARJIBSDM-UHFFFAOYSA-N
rxn:1:44242:32421,Clc1cc(Cl)c(C#CCCn2cc(-c3ncc(Br)[nH]3)nn2)cc1Cl,WSPRTEWTOMCDPT-UHFFFAOYSA-N
rxn:1:62314:3433,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(C=CCO)nn3)O[C@H]1C2,DYPYHXPPAPKUBX-GHLCPQRASA-N
rxn:5:198245:229239:226404,CSc1ccsc1-c1c(-c2cccc(-c3ncccn3)c2)ccnc1C,RVVJQMPERJLHIS-UHFFFAOYSA-N
rxn:5:198405:227034:228717,Cc1nn(C2CC2)cc1-c1nccc2occ(-c3c(C#N)cccc3C3CC3)c12,RZIJGDWMIRXESN-UHFFFAOYSA-N
rxn:5:198245:228812:225799,CSc1cccc(F)c1-c1c(-c2cncc(OC3CCOCC3)c2)ccnc1C,JEDXAACGMQWXRC-UHFFFAOYSA-N
rxn:5:198248:226598:227034,Cc1nccc(-c2cc(OC(C)C)c(F)cc2F)c1-c1c(C#N)cccc1C1CC1,LIHXIVZNUBWYOE-UHFFFAOYSA-N
rxn:5:195451:225652:227056,COc1cccc(C2CC2)c1-c1c(C(C)=O)ccnc1-c1cncc(N2CCCC(C)C2)c1,LOOZZHXAEOWOGI-UHFFFAOYSA-N
rxn:5:198248:227443:227034,Cc1nccc(-c2cncc(-c3ccsc3)c2)c1-c1c(C#N)cccc1C1CC1,YCPIWJGZRPPIBX-UHFFFAOYSA-N
rxn:5:198245:228435:227649,CSc1ccc(F)c(F)c1-c1c(-c2ccnc(-c3nccs3)c2)ccnc1C,HWMDXGGYNDYXRO-UHFFFAOYSA-N
rxn:5:198443:227056:223232,COc1cccc(C2CC2)c1-c1csc2nccc(-c3cccc(-c4cc[nH]n4)c3)c12,GSYPOLVCQGNZKB-UHFFFAOYSA-N
rxn:5:198443:229340:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ncco4)c23)c1,XZLCYZHEIZHWAR-UHFFFAOYSA-N
rxn:5:198443:228585:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3cnccc3C3CC3)c12,SAESBKVTHICEKG-UHFFFAOYSA-N
rxn:5:198443:229336:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cncs4)c23)c1,AJSSXWAPXONWDZ-UHFFFAOYSA-N
rxn:5:198443:229342:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cnsc4)c23)c1,KMVWOXITXLXQNJ-UHFFFAOYSA-N
rxn:5:195451:227300:229012,CC(=O)c1ccnc(-c2cncc(OC3CCC3)c2)c1-c1sccc1C(C)C,VJIYDLBBJXLMKN-UHFFFAOYSA-N
rxn:5:198444:227931:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2occ(-c3ccccc3OC3CC3)c12,DIUSLOBGLUOJMM-UHFFFAOYSA-N
rxn:5:198443:229343:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccsn4)c23)c1,XRYWQLCNAFIUDA-UHFFFAOYSA-N
rxn:5:195450:229239:226159,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2)c1,KCFRLROIEYBSQA-UHFFFAOYSA-N
rxn:5:198444:229336:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3occ(-c4cncs4)c23)c1,IFNIHIDSGDXBFT-UHFFFAOYSA-N
rxn:5:198444:229339:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3occ(-c4nccs4)c23)c1,USWBELPCNWFJAD-UHFFFAOYSA-N
rxn:5:195450:229012:229339,CC(=O)c1ccnc(-c2nccs2)c1-c1sccc1C(C)C,FHZHPUFOXQOLSX-UHFFFAOYSA-N
rxn:5:195451:229339:228623,CC(=O)c1ccnc(-c2nccs2)c1-c1sccc1C1CCC1,DQYUSJUFFUZEAE-UHFFFAOYSA-N
rxn:5:177449:223317:223002,COc1cc(-c2ccc3c(C)n[nH]c3c2)c(-c2ccc(C3CCNCC3)cc2F)cc1OC(C)C,MTYYDRJTIWOTSR-UHFFFAOYSA-N
rxn:5:198443:229339:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4nccs4)c23)c1,OFUFLIHMYZMYCC-UHFFFAOYSA-N
rxn:5:198443:229345:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccno4)c23)c1,LQMZWQKCVNYLRZ-UHFFFAOYSA-N
rxn:5:198245:228160:227650,CCOc1cccc(F)c1-c1c(-c2cncc(-c3cncs3)c2)ccnc1C,AOBXRXVPVBEJET-UHFFFAOYSA-N
rxn:5:198248:225464:228020,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1c(F)cccc1C1CC1,QCCQSLQYOJJVPR-UHFFFAOYSA-N
rxn:5:195450:228510:225472,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1ccccc1C(C)C,ZFUPNIXZIZXXBI-UHFFFAOYSA-N
rxn:5:198443:229335:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cscn4)c23)c1,SVYNAPGSMGEBGG-UHFFFAOYSA-N
rxn:5:198245:228435:227433,CSc1ccc(F)c(F)c1-c1c(-c2cccc(-c3cscn3)c2)ccnc1C,XEHZZWHVCHARKK-UHFFFAOYSA-N
rxn:5:198443:229338:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccns4)c23)c1,OTHHECPSXNJKDU-UHFFFAOYSA-N
rxn:5:198443:223466:227331,CC(C)Oc1cccc(F)c1-c1ccnc2scc(-c3cn[nH]c3)c12,AABJJOADKDFVJF-UHFFFAOYSA-N
rxn:5:195450:229012:225462,CC(=O)c1ccnc(-c2cccc(N3CCC(C)CC3)c2)c1-c1sccc1C(C)C,WGKCDTVSPSUANE-UHFFFAOYSA-N
rxn:5:198248:228125:227034,Cc1nccc(-c2ccnc(OC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,UJQNBLXLLPENII-UHFFFAOYSA-N
rxn:5:198248:225472:228812,CSc1cccc(F)c1-c1c(-c2cccc(N3CCCCC3C)c2)ccnc1C,IWQYZADWILUXTO-UHFFFAOYSA-N
rxn:5:195450:229013:226395,CC(=O)c1ccnc(-c2cncc(N3CCCCC3)c2)c1-c1sccc1C1CC1,VRKUJFRFSDPDQP-UHFFFAOYSA-N
rxn:5:198248:227293:229238,CSc1sccc1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,RDTPEVXGFNKCGH-UHFFFAOYSA-N
rxn:5:198679:229065:227034,N#Cc1cc(-c2cccc3nccc(-c4c(C#N)cccc4C4CC4)c23)ccn1,ZYOXJBMONZWFGD-UHFFFAOYSA-N
rxn:5:198443:225656:227034,CC1CCCCN1c1cncc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)c1,WKTJYLHFMHBQHZ-UHFFFAOYSA-N
rxn:5:195450:229013:225655,CC(=O)c1ccnc(-c2cncc(N3CCC(C)CC3)c2)c1-c1sccc1C1CC1,FFESJRKHZUYSEO-UHFFFAOYSA-N
rxn:5:198443:227034:227650,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(-c4cncs4)c3)c12,CGKQXQHLGCRCBB-UHFFFAOYSA-N
rxn:5:195450:227113:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1cc(C2CC2)c(F)cc1C,MXSBZYZNPSIKCG-UHFFFAOYSA-N
rxn:5:195450:228623:229336,CC(=O)c1ccnc(-c2cncs2)c1-c1sccc1C1CCC1,HNNFSUHSDMXEQV-UHFFFAOYSA-N
rxn:1:59164:32421,Clc1cc(CCCCn2cc(-c3ncc(Br)[nH]3)nn2)cc(Cl)c1Cl,RPBWHSWTQJPYTG-UHFFFAOYSA-N
rxn:1:59615:1863,COc1cc(OC)c(Cl)c(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Br)cc3)nn2)c1Cl,NXZCHBYIBDNXHO-UHFFFAOYSA-N
rxn:1:42388:3279,CC(C)(C#N)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,MLDCCAIRMQTOBQ-UHFFFAOYSA-N
rxn:1:40255:11793,CC(CO)Cc1cn(CC=Cc2cc(Cl)cc(Cl)c2Cl)nn1,MNGQFPGBZOVXGB-UHFFFAOYSA-N
rxn:1:55206:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cccc(F)c4Cl)nn3)c2)OC1(C)C,IWPQXMBFUOCRNO-UHFFFAOYSA-N
rxn:1:42388:23678,O=c1[nH]c(=O)n(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)cc1F,UCVFTISUIVJIKL-UHFFFAOYSA-N
rxn:1:55229:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4ccc(Cl)c(Cl)c4)nn3)c2)OC1(C)C,CQSHPZBPJCRSQW-UHFFFAOYSA-N
rxn:1:42377:2163,O=C(c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)C1CSCCN1,RJMJJMHGIBSJPV-UHFFFAOYSA-N
rxn:1:49980:31878,Cc1ccc(C2C(Cn3cc(CB4OC(C)(C)C(C)(C)O4)nn3)C2(F)F)c(Cl)n1,FGXHKFMPRGVBJD-UHFFFAOYSA-N
rxn:1:62314:965,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CSc4nncn4N)nn3)O[C@H]1C2,PMHKYLDAPIUHFL-RIOWQMLZSA-N
rxn:1:62314:23385,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CSc4nsc(N)n4)nn3)O[C@H]1C2,APKILXUIUGBFKD-UQVUNNRRSA-N
rxn:1:42377:39371,CNC(C)(C)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,COAVTEJRZKOJKJ-UHFFFAOYSA-N
rxn:1:42388:8726,Cn1cc(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)cc1C=O,IKZQYJNYTASLBR-UHFFFAOYSA-N
rxn:1:50351:37803,Cc1cc(C2C(Cn3cc(-c4ccnc(F)c4Cl)nn3)C2(F)F)c(Cl)cc1N,WWPJKZFQCNCLMC-UHFFFAOYSA-N
rxn:1:62314:1107,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CCC4CCCCCC4O)nn3)O[C@H]1C2,FAHHLALZVRLNJB-UQZBIAOHSA-N
rxn:1:44254:5913,Nc1nc(Cl)c(N)c(OCc2cn(CCC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,IHRIXMXBKGNQNW-UHFFFAOYSA-N
rxn:1:62314:12045,CN(CCO)CCc1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1,FQPKCWAWSSEETN-MVYNQBPESA-N
rxn:1:42377:22948,N[C@@H](CO)CCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,LVRCKZVQRAKMIJ-LLVKDONJSA-N
rxn:1:42932:8511,CC(=O)c1cc(C#CCn2cc(C(=O)N(C)CC3(O)CCCN(c4cc(C)ncn4)C3)nn2)ccc1F,BXDMFTQWURIQJS-UHFFFAOYSA-N
rxn:1:62314:32306,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4nc(Cl)cc4I)nn3)O[C@H]1C2,TXVBTHLLZYULLD-RFKDYROBSA-N
rxn:1:62314:31323,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4cc(Cl)cc(Br)n4)nn3)O[C@H]1C2,FPBBBEQNMVSDDS-KACQKCABSA-N
rxn:1:59617:22344,COc1cnn(Cc2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccsc3)nn2)c1I,BXZYVHVLJFCOAS-UHFFFAOYSA-N
rxn:1:47230:8588,OC(Cn1cc(CCC2(CCBr)N=N2)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,WGMNPXMJKXJAPK-UHFFFAOYSA-N
rxn:1:55002:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4ccccc4Br)nn3)c2)OC1(C)C,HCRAVLLLGNSLFG-UHFFFAOYSA-N
rxn:1:62314:38904,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(O)c(O)c4)nn3)O[C@H]1C2,BSJHPNGZRBYFDZ-XEEGCLGMSA-N
rxn:1:42120:31884,COCC(=O)c1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,WVYPJGDMHQKRGO-UHFFFAOYSA-N
rxn:1:49949:31878,CC1(C)OB(Cc2cn(CC3C(c4cc(N)cc(Cl)c4)C3(F)F)nn2)OC1(C)C,JRZCCMMZIMKJRV-UHFFFAOYSA-N
rxn:1:55227:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cccc(F)c4Br)nn3)c2)OC1(C)C,LNQDNUJGKCBJLD-UHFFFAOYSA-N
rxn:1:62314:23293,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(CO)s4)nn3)O[C@H]1C2,CZUDPYIBSRPFDM-QNXJAITQSA-N
rxn:1:55533:6442,CC1(C)OB(c2cnn(Cc3cn(CC4CC4c4cc(Cl)cc(Cl)c4Cl)nn3)c2)OC1(C)C,ZNXPVPLLVBHRCS-UHFFFAOYSA-N
rxn:1:59608:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccccc3Cl)nn2)C1,XTSBLUJXHXKHAN-UHFFFAOYSA-N
rxn:1:62314:283,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cc4cscn4)nn3)O[C@H]1C2,SPVNJKUXCPNXRJ-ZJTBUFPUSA-N
rxn:1:62314:6341,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(C4(OC(=O)Cl)CCSC4)nn3)O[C@H]1C2,SKYFHMQLENWJHU-NDJMKTCLSA-N
rxn:1:44254:28283,CN(Cc1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1)S(N)(=O)=O,GXVIBLHUNYTADZ-UHFFFAOYSA-N
rxn:1:42388:10918,O=C1C=CC(=O)N1Cc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,CNGFDSIMHOQKEX-UHFFFAOYSA-N
rxn:1:62314:23567,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4sc5c(I)cncc5c4N)nn3)O[C@H]1C2,KOOFHVNSRMKVCJ-BIBCAYIYSA-N
rxn:1:62314:3119,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CSc4nnc(N)s4)nn3)O[C@H]1C2,WCBOVVGQTQBJSV-UQVUNNRRSA-N
rxn:1:62314:23621,CC(c1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1)C(CO)CO,FABQXTPPKVZLOG-PMKLCYHPSA-N
rxn:1:62314:8557,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4csc(Br)c4)nn3)O[C@H]1C2,QWRCGCGTGSFDAR-RRVGISBRSA-N
rxn:3:49499:38560:74634,N#Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)nc1,GGUPYMYTROJNSY-RGNBYYGHSA-N
rxn:3:59969:29088:91132,Cc1nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)cs1,AUWLBEUSEDJTMS-LFZVDJGRSA-N
rxn:3:42419:8725:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4ccn(C(F)F)n4)nn3)cs2)c(C(C)C)c1,RGXSSMBVQJGBQY-JOCHJYFZSA-N
rxn:3:61918:5439:86076,CSCC[C@@H](C(=O)NCC1(C)CC(C)(C)CC(F)(F)C1)n1cc(-c2csnc2C)nn1,QOMGSRHEBCLJCE-DIMJTDRSSA-N
rxn:3:49499:23206:91132,Cn1cnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C3)nn2)n1,LHFIWGQINSPMGN-AUCPSSRFSA-N
rxn:3:61918:39443:95138,CSCC[C@@H](C(=O)NCC1CC2(C1)CC1(CC(F)(F)C1)C2)n1cc(-c2ccns2)nn1,YRVAGTOGKQYXQE-INIZCTEOSA-N
rxn:3:60054:14753:122232,CCC(C)c1ccc(C2(NC(=O)C34CC(Cn5cc(-c6cc(F)n(C)n6)nn5)(C3)C4)CC2C)cc1,HFXGRWONTAUFOA-UHFFFAOYSA-N
rxn:3:61930:35065:131368,CSCC[C@H](C(=O)NC1CCC2C3CCC(C3)C12)n1cc(-c2cccs2)nn1,HNELAUMCRGZJJN-INIMBPLVSA-N
rxn:3:49156:35065:69103,COCC(C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccs2)nn1,ZEYVKRHEARYANG-UHFFFAOYSA-N
rxn:3:60582:35065:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccs2)nn1,ARYQEPZFJBADJE-XKVNHCMESA-N
rxn:3:59446:17875:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H](n2cc(-c3nccn3CC3CC3)nn2)C1,UOAMMPDSIGQUDT-DYLNNJTGSA-N
rxn:3:59969:14753:111477,Cc1cc(C)c([C@@H](NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(F)n(C)n5)nn4)[C@@H]2C3)C2CCCC2)c(C)c1,BMANXKFATXCFOZ-RRNWOQQDSA-N
rxn:3:60582:38843:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccsc2)nn1,QNRHOKBVUVRHSM-ZFMVVSJCSA-N
rxn:3:49499:127:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@H]1C[C@H](Cn2cc(-c3ccc4nncn4n3)nn2)C1,WZFUYGDJVUGCQH-JEGZZPLESA-N
rxn:3:59969:32701:126150,CC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnc(F)cn5)nn4)[C@@H]2C3)C(C)C)c(C(C)C)c1,HDQBQCSJXKRAEG-RLYYRWKVSA-N
rxn:3:49156:35065:132929,COCC(C(=O)NC(C)C1C[C@H]2CC[C@@H]1C2)n1cc(-c2cccs2)nn1,HGSPBGJBUZFYHI-UMHJVRSCSA-N
rxn:3:61918:38974:99666,CSCC[C@@H](C(=O)NCC12CCC(C1)C(C)(C)C2)n1cc(-c2cscn2)nn1,AZUSHKZJXIADSE-WSGJVKOYSA-N
rxn:3:61918:334:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(Cc2nccs2)nn1,DGJGLHYAQKWCCP-HNNXBMFYSA-N
rxn:3:42679:17983:98566,COc1cccc(C(NC(=O)c2cncc(C#CCn3cc(-c4c5c(nn4C)CSC5)nn3)c2)C2CCC(C)CC2)c1,SZJFYLVERTZAKG-UHFFFAOYSA-N
rxn:3:49156:38843:69103,COCC(C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccsc2)nn1,CWAJHFJVHRWOKR-UHFFFAOYSA-N
rxn:3:61929:7707:95387,Cc1cnc(-c2cn([C@H](C)C(=O)NCC3CC4(CC(C)C4)C3)nn2)s1,QBEQPUIEHPGBQJ-VNUZCUMTSA-N
rxn:3:60582:39005:88544,C=CC[C@H](C(=O)NC(C)(C)C1CC2CCC1C2)n1cc(-c2cnccn2)nn1,UIAJUTLRLCYVIE-ZEPBGEJQSA-N
rxn:3:60580:38974:66755,C=CC[C@@H](C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,AAEKYUJGXTVESH-RUINGEJQSA-N
rxn:3:59969:39405:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccncn5)nn4)[C@@H]2C3)C2CCCC2)cc1,JFUUGZFPWVKMEQ-WAWRQRDESA-N
rxn:3:62154:7707:95387,Cc1cnc(-c2cn([C@@H](C)C(=O)NCC3CC4(CC(C)C4)C3)nn2)s1,QBEQPUIEHPGBQJ-CNPDHLEJSA-N
rxn:3:60582:24164:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccn(C)n2)nn1,FCOLDCIZLLHXCX-ZEPBGEJQSA-N
rxn:3:60582:38655:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccc(F)n2)nn1,CSTATYSBSXLBIV-ZEPBGEJQSA-N
rxn:3:49499:24164:91132,Cn1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C3)nn2)n1,KOGFQQJJGWEFIG-HMAGUDPQSA-N
rxn:3:62284:38974:101573,CCC1(NC(=O)[C@H](CC(C)C)n2cc(-c3cscn3)nn2)CCC(F)(F)CC1,UPIOEMOFHNQIAE-INIZCTEOSA-N
rxn:3:61929:7707:66039,Cc1cnc(-c2cn([C@H](C)C(=O)NCC3CC4(CCCC4)C3)nn2)s1,PSHCVPAUYABZFU-CYBMUJFWSA-N
rxn:3:59969:39005:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnccn5)nn4)[C@@H]2C3)C2CCCC2)cc1,CGUGSSIEGYEYIY-WAWRQRDESA-N
rxn:3:62154:31474:95387,Cc1scnc1-c1cn([C@@H](C)C(=O)NCC2CC3(CC(C)C3)C2)nn1,RSSPOAKSVKYJDT-NCZBTFMVSA-N
rxn:3:59957:39443:110730,CC(C)CC1(NC(=O)C[C@H](C)n2cc(-c3ccns3)nn2)CCC(F)(F)CC1,BWOPGIAYKHITHS-AWEZNQCLSA-N
rxn:3:59969:30333:94048,CCCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5ccc(C(C)C)cc5)C5CCC5)C[C@@H]34)nn2)n1,PCVLOLQVLLKTCS-HSWHJCFASA-N
rxn:3:61918:35065:141097,CSCC[C@@H](C(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21)n1cc(-c2cccs2)nn1,HNELAUMCRGZJJN-FJUXAEDLSA-N
rxn:3:59969:24882:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccccn5)nn4)[C@@H]2C3)C2CCCC2)cc1,YPBWQFJECQLNQP-IAROUULOSA-N
rxn:3:62154:7707:66039,Cc1cnc(-c2cn([C@@H](C)C(=O)NCC3CC4(CCCC4)C3)nn2)s1,PSHCVPAUYABZFU-ZDUSSCGKSA-N
rxn:3:60054:31790:71878,Cc1ccc(C)c(OCCC2(NC(=O)C34CC(Cn5cc(-c6cccn7cnnc67)nn5)(C3)C4)CCCC2)c1,SKSHGFWOSJSHQG-UHFFFAOYSA-N
rxn:3:61930:334:101175,CSCC[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(Cc2nccs2)nn1,DGJGLHYAQKWCCP-OAHLLOKOSA-N
rxn:3:61930:38974:100395,CCC1CCC(C)(NC(=O)[C@@H](CCSC)n2cc(-c3cscn3)nn2)CC1,WYNUEDIJVSTWJA-LTCLLZNKSA-N
rxn:3:61930:35065:141097,CSCC[C@H](C(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21)n1cc(-c2cccs2)nn1,HNELAUMCRGZJJN-JXOAEOBISA-N
rxn:3:49499:38364:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@H](Cn2cc(-c3cn4ccnc4cn3)nn2)C1,VKDCXXRMOPYWOW-DVCHPTAKSA-N
rxn:3:61930:24882:101175,CSCC[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2ccccn2)nn1,BKFNMEVHMDRZPD-QGZVFWFLSA-N
rxn:3:61930:35065:66755,CSCC[C@H](C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2cccs2)nn1,XOCMCNXKHXYIKA-FBMWCMRBSA-N
rxn:3:49499:31499:66398,Cn1nc(-c2cn(C[C@H]3C[C@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)cc1C(F)F,XXKYQXWLTXQXMG-PHRNBAHBSA-N
rxn:3:62550:8725:71878,Cc1ccc(C)c(OCCC2(NC(=O)[C@@H]3CC[C@H]3Cn3cc(-c4ccn(C(F)F)n4)nn3)CCCC2)c1,BVVQDZVAXWYRAN-LEWJYISDSA-N
rxn:3:40007:5439:75114,Cc1nscc1-c1cn(CC=Cc2cscc2C(=O)NCC2C3C4CC5C6CC(C53)C2C64)nn1,VHUBVSGFYUFIGY-UHFFFAOYSA-N
rxn:3:61930:283:101175,CSCC[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(Cc2cscn2)nn1,QTHNODJZMRTQDX-MRXNPFEDSA-N
rxn:3:42419:8725:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4ccn(C(F)F)n4)nn3)cs2)c(C(C)C)c1,RGXSSMBVQJGBQY-QFIPXVFZSA-N
rxn:3:49499:39027:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@H]1C[C@H](Cn2cc(-c3ccc(F)nc3)nn2)C1,VADIMJPWQWINOP-GUSRJTLJSA-N
rxn:3:60054:127:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)C12CC(Cn3cc(-c4ccc5nncn5n4)nn3)(C1)C2,RINAFAXBFCGQGJ-UHFFFAOYSA-N
rxn:3:59969:22935:95461,CC[C@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)c(C)cn4)nn3)[C@@H]1C2)c1ccc(OC2CCCC2)cc1,BCVPFLWAHUHFAA-HMDFYGMYSA-N
rxn:3:43458:5439:75114,CCOCC(C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csnc2C)nn1,GFLSEZAIGUXBGU-UHFFFAOYSA-N
rxn:3:61918:35065:115843,CSCC[C@@H](C(=O)NC1CC2CC1C1CCCC21)n1cc(-c2cccs2)nn1,LPLOEERBMYFWML-PWKXAEOISA-N
rxn:3:60580:38974:95021,C=CC[C@@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2cscn2)nn1,XJUCLJJUJQPWML-FUBQLUNQSA-N
rxn:3:43169:16960:76455,Cc1cc(C)cc(C(C)NC(=O)Cc2ccc(F)cc2C#CCn2cc(-c3cnn(C(C)(C)C)c3CC3CCCC3)nn2)c1,WTVXDOBZBSVNKO-UHFFFAOYSA-N
rxn:3:59446:31762:96051,CC(C)n1cncc1-c1cn([C@H]2C[C@@H](C(=O)Nc3ccsc3CC3C4CC5CC(C4)CC3C5)C2)nn1,HZEOVMFCEFDLRW-VMEADTCKSA-N
rxn:3:49156:38764:68379,COCC(C(=O)N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2nc(C)cs2)nn1,MIAMCPOOZOKELN-SWLQYSRHSA-N
rxn:3:59446:24164:112320,CCC(C)c1ccc(C(C)(CC)NC(=O)[C@H]2C[C@@H](n3cc(-c4ccn(C)n4)nn3)C2)cc1,APJHFWRGLMIUFW-WOTYGXOUSA-N
rxn:3:60588:38974:74133,CC(C)C[C@H](C(=O)NCC1CCCC(F)(F)CC1)n1cc(-c2cscn2)nn1,QZQOZBVZUOUSSP-FBMWCMRBSA-N
rxn:3:59937:357:109640,CCC(C)C(NC(=O)C12CCC(n3cc(-c4ccc(C)s4)nn3)C1C2)c1ccc2c(c1)CCC2,BQDYUBKJDVUFFN-UHFFFAOYSA-N
rxn:3:62154:31441:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,QZBJXTKRADJGPC-HAAQKCINSA-N
rxn:3:62550:14753:74634,Cn1nc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC3(COC4C5CC6CC(C5)CC4C6)CCCC3)nn2)cc1F,IFHCDYJCHNANPA-WQAGIUQRSA-N
rxn:3:61918:35065:131368,CSCC[C@@H](C(=O)NC1CCC2C3CCC(C3)C12)n1cc(-c2cccs2)nn1,HNELAUMCRGZJJN-MPHDIFKYSA-N
rxn:3:59969:31939:106583,CC(C)C(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(N(C)C)ccn4)nn3)[C@@H]1C2)c1ccc(C2CC2)cc1,MROQRPDVXOIZGT-LOVKFMPRSA-N
rxn:3:59969:24882:68489,CCC(C)[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccccn4)nn3)[C@@H]1C2)c1ccc(OC(C)(C)C)cc1,HZRQDUBBQDPNEU-BRQHIUKOSA-N
rxn:3:49499:39005:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@H](Cn2cc(-c3cnccn3)nn2)C1,JHYHTVBDNWSVFV-HMAGUDPQSA-N
rxn:3:61918:38974:113333,CSCC[C@@H](C(=O)NCC1CCC(C(C)C)C1)n1cc(-c2cscn2)nn1,ATDDBZGWLCDRHL-JMLCCBQJSA-N
rxn:3:49156:38974:101847,CCC1CCC(CNC(=O)C(COC)n2cc(-c3cscn3)nn2)C1,IABPIMXBIGLARW-UHFFFAOYSA-N
rxn:3:59937:24164:66254,CC(NC(=O)C12CCC(n3cc(-c4ccn(C)n4)nn3)C1C2)c1ccc(OC2(C)CCCC2)cc1,JKRYCZZXOKOJPR-UHFFFAOYSA-N
rxn:3:59446:7399:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H](n2cc(-c3cnn4c3CCC4)nn2)C1,KTRYIJFVAGAIJY-YCASSAJXSA-N
rxn:3:59969:39101:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccnn5)nn4)[C@@H]2C3)C2CCCC2)cc1,VKJMEADYEOCDIE-WAWRQRDESA-N
rxn:3:60582:38974:77777,C=CC[C@H](C(=O)N[C@H](C)C1CCC(C)(C)CC1)n1cc(-c2cscn2)nn1,QWXQIUOLQQHIDV-RDTXWAMCSA-N
rxn:3:61929:6445:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cnn(-c3cnccn3)c2)nn1,VPQDMUKHIVXCQL-BFOAXZJZSA-N
rxn:3:59969:27803:87009,CC[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc5c(n4)CCC5)nn3)[C@@H]1C2)c1ccc(OC(C)(C)C)cc1,PDUFCXKLKASSJO-HEMWWPFCSA-N
rxn:3:59969:22934:98669,CCC(C)c1ccc(C(CC)NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)cc(C)n5)nn4)[C@@H]2C3)cc1,MPSDKNBSCPGAOE-BBYOZBPTSA-N
rxn:3:61918:31474:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(-c2ncsc2C)nn1,HGBVDCADYGTZLQ-HNNXBMFYSA-N
rxn:3:59446:39443:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H](n2cc(-c3ccns3)nn2)C1,FQDJCLJHLLMJGM-QFFNFFIKSA-N
rxn:3:61930:334:91744,CSCC[C@H](C(=O)NCC12CCC(F)(CC1)CC2)n1cc(Cc2nccs2)nn1,WLPHRCOTFUSKCC-PBPGXSGUSA-N
rxn:3:59969:22938:95461,CCc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](CC)c5ccc(OC6CCCC6)cc5)C[C@@H]34)nn2)c1,ILTDKJJELFEIBY-HMDFYGMYSA-N
rxn:3:49499:14753:91132,Cn1nc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C3)nn2)cc1F,QQAFCLXJRMILDG-MUZDYVRZSA-N
rxn:3:59969:6155:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5nnn(C)n5)nn4)[C@@H]2C3)C2CCCC2)cc1,KTPRGZVMKXXFEB-UWBSUVMYSA-N
rxn:3:49499:38655:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@H]1C[C@H](Cn2cc(-c3cccc(F)n3)nn2)C1,YMYJMFAOHCBVCM-JEGZZPLESA-N
rxn:3:59969:39693:126150,CC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncccn5)nn4)[C@@H]2C3)C(C)C)c(C(C)C)c1,HZUDDKPIURQVRF-BCTCUWPTSA-N
rxn:3:59969:29088:82746,Cc1nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC5(CC6CC6)CCC(F)(F)CC5)C[C@@H]34)nn2)cs1,WYDOUJFYVMEMME-KLHJMIIUSA-N
rxn:3:49156:38932:69103,COCC(C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cc(C#N)ccn2)nn1,VTPHFABKTQATFR-UHFFFAOYSA-N
rxn:3:61918:38764:68379,CSCC[C@@H](C(=O)N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2nc(C)cs2)nn1,JHVMZXVQVVHHJA-BBIYFSQSSA-N
rxn:3:60582:39395:95021,C=CC[C@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2cncs2)nn1,FVVVRYJUZMAPGC-KPMSDPLLSA-N
rxn:3:49499:22938:79367,CCc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(COc4ccc(C)cc4)C(C)(C)C)C3)nn2)c1,RMFXRXVFSNMPTH-HPCXZVJPSA-N
rxn:3:59446:10960:96051,CCc1nccn1Cc1cn([C@H]2C[C@@H](C(=O)Nc3ccsc3CC3C4CC5CC(C4)CC3C5)C2)nn1,SHFOLNXPRQFZFY-NJZXUXGOSA-N
rxn:3:49499:38205:74634,Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)nc1,LFXRKKUBZAEVBF-RGNBYYGHSA-N
rxn:3:59969:357:99436,CCCC(C)C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(C)s4)nn3)[C@@H]1C2)c1ccc2c(c1)CCC2,IVYJXTLBDXAIGT-YKHIUWCXSA-N
rxn:3:60580:35065:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccs2)nn1,ARYQEPZFJBADJE-GUZDXLFXSA-N
rxn:3:62154:7805:122523,C[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2csc(CF)n2)nn1,ZYAUMUGQDNWOJJ-ZDUSSCGKSA-N
rxn:3:61918:283:101175,CSCC[C@@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(Cc2cscn2)nn1,QTHNODJZMRTQDX-INIZCTEOSA-N
rxn:3:61930:5439:82134,CSCC[C@H](C(=O)NCC1CC12CCC(F)(F)CC2)n1cc(-c2csnc2C)nn1,NSPLPLGTUFRPHO-FBMWCMRBSA-N
rxn:3:50708:17552:71148,Cc1cc(C(=O)NCC23CCCC(COC2)C3)ccc1C1C(Cn2cc(-c3cc(C)n(C4CCCSC4)n3)nn2)C1(F)F,GBZKGWSWYCJMRQ-UHFFFAOYSA-N
rxn:3:59969:2539:127919,Cc1cn(C)nc1-c1cn([C@@H]2C[C@@]3(C(=O)N[C@@H](c4ccc(C(C)(C)C)cc4)C4CCC4)C[C@@H]23)nn1,DUQOCWQMAOIZGI-BOYVHMQCSA-N
rxn:3:60054:38205:72090,Cc1ccc(-c2cn(CC34CC(C(=O)N[C@H](c5ccc(OC(C)C)cc5)C5CCC5)(C3)C4)nn2)nc1,IWAJQVIEABRCBN-AJEDYCGISA-N
rxn:3:49499:39084:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc4ncnn4c3)nn2)C1,BEZUSZDPRUSRMH-YDUWAPGCSA-N
rxn:3:59446:38932:131653,N#Cc1ccnc(-c2cn([C@H]3C[C@@H](C(=O)NC(c4ccc(C5CCC5)cc4)C4CCC4)C3)nn2)c1,QKRNOBRGEDQMOL-VKSRLUHHSA-N
rxn:3:61918:38795:123691,CSCC[C@@H](C(=O)NCCC1CC2(C1)CC(F)(F)C2)n1cc(-c2ccnc(F)c2)nn1,AHFGRLZHRJQCEJ-KRWDZBQOSA-N
rxn:3:49156:35065:86734,COCC(C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cccs2)nn1,ZNMSSHNFPVSCFV-UHFFFAOYSA-N
rxn:3:49485:6382:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C1CC(n2cc(-c3nccc(N(C)C)n3)nn2)C1,DNQYRPVYILGHCV-UHFFFAOYSA-N
rxn:3:61930:38974:134002,CSCC[C@H](C(=O)NCC1CC2CCCCC2C1)n1cc(-c2cscn2)nn1,DZTMMYDUHFOLJN-ZEPBGEJQSA-N
rxn:3:59969:24164:131653,Cn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)n1,YTUOFVXYXBFINX-NBUFEZRTSA-N
rxn:3:62550:32082:91132,Cn1ncc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC(c3ccc4c(c3)CCC4)C3CC4CCC3C4)nn2)n1,GPQQALMBWOUPDB-ICDYKJOOSA-N
rxn:3:49485:6432:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C1CC(n2cc(-c3cc(-c4ccncc4)cs3)nn2)C1,RFQHCDULFKNQAY-UHFFFAOYSA-N
rxn:3:62550:38327:136621,CCC(CC1C2CC3CC(C2)CC1C3)C1(NC(=O)[C@@H]2CC[C@H]2Cn2cc(-c3cnc(C)cn3)nn2)CC1,CIRLDRMRILZLRG-OWTWEPEUSA-N
rxn:3:60580:38974:100468,C=CC[C@@H](C(=O)NCC1(C)CC(CC)C1(C)C)n1cc(-c2cscn2)nn1,YWPYGIMBBCPZKM-WSGJVKOYSA-N
rxn:3:49485:39067:115833,Cc1cc(-c2cn(C3CC(C(=O)NC(c4ccc(CC(C)C)cc4)C4CC4)C3)nn2)cc(C)n1,JGTKOZBSGHSYBQ-UHFFFAOYSA-N
rxn:3:59969:1299:122232,CCC(C)c1ccc(C2(NC(=O)[C@@]34C[C@@H](n5cc(-c6cc(C)n(C)n6)nn5)[C@@H]3C4)CC2C)cc1,JWEZAGACASZYCF-ZTXMVRQQSA-N
rxn:3:59969:32082:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)n5)nn4)[C@@H]2C3)C2CCCC2)cc1,FEGDTVYIZRCEMX-PDMMPCFKSA-N
rxn:3:59937:376:138581,CC(C)[C@@H](COc1ccc2c(c1)CCCC2)NC(=O)C12CCC(n3cc(-c4cnn(C(F)(F)F)c4)nn3)C1C2,CKJGTNRJMHWYCN-ITQWLIIVSA-N
rxn:3:49156:35065:82746,COCC(C(=O)NC1(CC2CC2)CCC(F)(F)CC1)n1cc(-c2cccs2)nn1,XJAZMNRLNDXFSZ-UHFFFAOYSA-N
rxn:3:60580:32701:140406,C=CC[C@@H](C(=O)NC1CCC12CCC(C)CC2)n1cc(-c2cnc(F)cn2)nn1,XUCCCSJVMJCLRD-QEAMTKKDSA-N
rxn:3:59969:31422:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5cn(C)c(C)n5)nn4)[C@@H]2C3)C(C)C)cc1,ASWZWVPCXORXJE-PDMMPCFKSA-N
rxn:5:195451:223232:226601,CC(=O)c1ccnc(-c2cccc(-c3cc[nH]n3)c2)c1-c1c(OC(C)C)ccc(F)c1F,HUHASZQQIJNXRN-UHFFFAOYSA-N
rxn:5:195451:225464:227113,CC(=O)c1ccnc(-c2cccc(N3CCCC(C)C3)c2)c1-c1cc(C2CC2)c(F)cc1C,KPZRVUIOKOVPKQ-UHFFFAOYSA-N
rxn:5:198443:227056:227295,COc1cccc(C2CC2)c1-c1csc2nccc(-c3ccnc(OC4CCC4)c3)c12,ZJQBOHXKXFLBNO-UHFFFAOYSA-N
rxn:5:198443:229341:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccon4)c23)c1,REBZPMXHZVMPKD-UHFFFAOYSA-N
rxn:5:198443:229339:227082,c1ccc(N2CCCC2)c(-c2ccnc3scc(-c4nccs4)c23)c1,WUYHIYBTVQKNAW-UHFFFAOYSA-N
rxn:5:198444:227369:228888,N#Cc1cc(-c2ccnc3occ(-c4cc(F)ccc4OC4CC4)c23)c(F)cn1,SFWRIXFLWXGQLE-UHFFFAOYSA-N
rxn:5:198405:227034:228221,N#Cc1cccc(C2CC2)c1-c1coc2ccnc(-c3cc(F)nc(C4CC4)c3)c12,YQMLDLNTRKUIBH-UHFFFAOYSA-N
rxn:5:191517:225472:227113,COC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1cc(C2CC2)c(F)cc1C,ZVJLHDYULOTZFQ-UHFFFAOYSA-N
rxn:5:198405:229203:227396,CCc1ccsc1-c1coc2ccnc(-c3ccnc(-c4cccs4)c3)c12,FFESDHNPRAJYSV-UHFFFAOYSA-N
rxn:5:198405:228812:227732,CSc1cccc(F)c1-c1coc2ccnc(-c3cn(-c4cncs4)nc3C)c12,CJHMPDLPHGDHTR-UHFFFAOYSA-N
rxn:5:195451:225472:228801,CSc1cc(F)ccc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,HYLGMOBUJMCBEF-UHFFFAOYSA-N
rxn:5:198245:228812:227648,CSc1cccc(F)c1-c1c(-c2ccnc(-c3cncs3)c2)ccnc1C,OOSBQSJLYCAASN-UHFFFAOYSA-N
rxn:5:198245:228407:227293,COc1ccc(F)c(F)c1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,LYCPHINNUUHIGP-UHFFFAOYSA-N
rxn:5:195450:227034:226150,CC(=O)c1ccnc(-c2cccc(SC3CCCC3)c2)c1-c1c(C#N)cccc1C1CC1,AUUSTQCJJNROCU-UHFFFAOYSA-N
rxn:5:198443:225613:228623,c1cc(-c2csc3nccc(-c4sccc4C4CCC4)c23)cc(OC2CCCCC2)n1,OCUYWKPXWDTHPL-UHFFFAOYSA-N
rxn:5:198248:225508:228623,Cc1nccc(-c2ccc3c(c2)c(C2CC2)nn3C)c1-c1sccc1C1CCC1,YCRWGBQPGMOJBN-UHFFFAOYSA-N
rxn:5:198248:222994:229013,Cc1nccc(-c2cccc(N3CCC(O)CC3)c2)c1-c1sccc1C1CC1,TWJNKSVOHRXJQO-UHFFFAOYSA-N
rxn:5:197423:225987:225816,COc1ccc2ncc(-c3ccc(N4CCCS4(=O)=O)cc3)cc2c1-c1cc(C2CC2)ccc1C(F)(F)F,GFPQEJRQVPAAGO-UHFFFAOYSA-N
rxn:5:198245:227320:223294,COc1cccc(N(C)C)c1-c1c(-c2csc(N3CCNCC3)n2)ccnc1C,JWLGTXBDUOCJQJ-UHFFFAOYSA-N
rxn:5:198405:229013:227648,c1cc(-c2nccc3occ(-c4sccc4C4CC4)c23)cc(-c2cncs2)n1,RDZHCHCUAGNLEA-UHFFFAOYSA-N
rxn:5:198444:229203:225655,CCc1ccsc1-c1coc2nccc(-c3cncc(N4CCC(C)CC4)c3)c12,WURUXDHHNGABGU-UHFFFAOYSA-N
rxn:5:198248:225472:226601,Cc1nccc(-c2cccc(N3CCCCC3C)c2)c1-c1c(OC(C)C)ccc(F)c1F,QNEJVTDPLCNLLS-UHFFFAOYSA-N
rxn:5:198405:229013:227620,Cc1nccn1-c1csc(-c2nccc3occ(-c4sccc4C4CC4)c23)c1,CATORTNNAQBVEM-UHFFFAOYSA-N
rxn:5:198248:227402:227034,Cc1nccc(-c2cc(F)nc(C(C)(C)C)c2)c1-c1c(C#N)cccc1C1CC1,OSYJSDBSQOQLEV-UHFFFAOYSA-N
rxn:5:195451:225472:227839,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1c(C)cccc1C1CC1,ZYRPIQUBFNEVMM-UHFFFAOYSA-N
rxn:5:198443:227034:228364,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cnn(-c4cccs4)c3)c12,LCRWOWZJTMLIPV-UHFFFAOYSA-N
rxn:5:198444:227034:227649,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(-c4nccs4)c3)c12,VTBWYIGESIAZBC-UHFFFAOYSA-N
rxn:5:195450:229015:225472,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1ccsc1C(C)C,QDGHQJBRPCIBKD-UHFFFAOYSA-N
rxn:5:195450:229013:226366,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3)c2)c1-c1sccc1C1CC1,KECAMBIDIWWYMW-UHFFFAOYSA-N
rxn:5:198248:228690:227034,CCOc1cncc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)c1,HXFBXFYNWWJFHZ-UHFFFAOYSA-N
rxn:5:195451:223464:227034,CC(=O)c1ccnc(-c2cc[nH]c2)c1-c1c(C#N)cccc1C1CC1,TXBYKDZJMXNBHP-UHFFFAOYSA-N
rxn:5:198245:228812:227429,CSc1cccc(F)c1-c1c(-c2cncc(-c3cccs3)c2)ccnc1C,SIACUXGUAJLMEN-UHFFFAOYSA-N
rxn:5:198405:229013:227429,c1csc(-c2cncc(-c3nccc4occ(-c5sccc5C5CC5)c34)c2)c1,CENNMIVGRDQKGY-UHFFFAOYSA-N
rxn:5:198443:226422:229229,N#Cc1cscc1-c1ccnc2scc(-c3cc(F)ccc3N3CCCC3)c12,XDHBOGCMCDNXTB-UHFFFAOYSA-N
rxn:5:198245:229239:225980,CSc1ccsc1-c1c(-c2cc(N3CCOCC3)ncc2F)ccnc1C,WCWKAHJZHNHINR-UHFFFAOYSA-N
rxn:5:198443:223465:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccn[nH]4)c23)c1,ICQGVSIEAGASDE-UHFFFAOYSA-N
rxn:5:198444:228307:227034,CON(C)c1cc(-c2coc3nccc(-c4c(C#N)cccc4C4CC4)c23)ccn1,FAGGTXFVOOMIGL-UHFFFAOYSA-N
rxn:5:198248:226375:226601,Cc1nccc(-c2cccc(-c3nccn3C)c2)c1-c1c(OC(C)C)ccc(F)c1F,YNVCRLQGAXQQBL-UHFFFAOYSA-N
rxn:2:149869:165421,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cc3ncccc3[nH]c2=O)nc1,FOMVSCBICIDILD-UHFFFAOYSA-N
rxn:2:151276:75752,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cncc(C)n2)n1,ZSYPNVNUVKJBOH-UHFFFAOYSA-N
rxn:2:154196:137784,Cc1cnc(-n2nc(C)c(C3CC3)c2NC(c2ncnn2C)C2CC2)c(C)c1,BCZDCFGIQBFZED-UHFFFAOYSA-N
rxn:2:142891:76375,Cc1cnc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-c3ccc[nH]3)cs2)cc1C,HYHRNCNPYGCSBA-UHFFFAOYSA-N
rxn:2:151980:134328,CCc1c(C)nn(-c2cnccc2C)c1NC(CC)c1scnc1C,OHUSVLZVWNOXJH-UHFFFAOYSA-N
rxn:2:153482:114288,CCC(Nc1c(C2CC2)c(C)nn1-c1nccc(C)c1C)c1ncnn1C,GZCXKXFVIHTQDX-UHFFFAOYSA-N
rxn:2:161170:114288,CCC(Nc1c(C(C)C)c(C)nn1-c1ncc(C)cc1C)c1ncnn1C,WVGHTEINCYCVQX-UHFFFAOYSA-N
rxn:2:144191:137784,Cc1cccc(-n2nc(C)c(C3(C)CC3)c2NC(c2ncnn2C)C2CC2)n1,MGBIAMFBGOBBAZ-UHFFFAOYSA-N
rxn:2:157094:152915,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2cc3cnccc3[nH]c2=O)c1,JZZZLOZBNPQCRN-UHFFFAOYSA-N
rxn:2:151773:165421,Cc1cnc(-n2nc3c(c2NC(C)c2cc4ncccc4[nH]c2=O)C(C)CC3)cc1C,FWWWDHDMEQGSBH-UHFFFAOYSA-N
rxn:2:144007:83827,CCc1ccnc(-n2nc3c(c2NC(C)c2cccn4cnnc24)C(C)CC3)c1,ZGVRJMSGJATSJD-UHFFFAOYSA-N
rxn:2:121307:92659,Cc1cc(C(Nc2cn(CC3CCCC3)c(=O)[nH]c2=O)c2cn[nH]c2)c(C)s1,LAUVBFIWELDQCH-UHFFFAOYSA-N
rxn:2:166872:152915,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1C1CC1,UCHVSFGTWSFHML-UHFFFAOYSA-N
rxn:2:151276:116134,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2cc(C)on2)n1,JNNZGIDQTLLJQR-UHFFFAOYSA-N
rxn:2:153693:91936,CCCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2cc[nH]n2)n1,GIPFZPPZIDMNIL-UHFFFAOYSA-N
rxn:2:164762:152915,CCc1c(C2CC2)nn(-c2cc(C)ccn2)c1NC(C)c1cc2cnccc2[nH]c1=O,QRTIZJCIMOVWCT-UHFFFAOYSA-N
rxn:2:159344:134561,CCC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1c[nH]c2cnccc12,CLXWOKUHCJQVII-UHFFFAOYSA-N
rxn:2:162381:136306,CC(C)c1c(NC(C)c2cncc3cn[nH]c23)cnn1-c1ccncc1C1CC1,WFJZHESUFLGRMM-UHFFFAOYSA-N
rxn:2:162827:134368,CC(CC1CCCc2ccccc21)NCc1ncc(C#Cc2ccccc2)cn1,PDEPKTPAHPCVQX-UHFFFAOYSA-N
rxn:2:163605:141514,COc1cncc2ncc(C(C)Nc3c(C4CCC4)c(C)nn3-c3cc(C)ccn3)n12,XRFWUDCESSTITO-UHFFFAOYSA-N
rxn:2:143752:121440,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cn3ncnc3cc2C)c1,VNPFKAMNCCVJIH-UHFFFAOYSA-N
rxn:2:162180:91936,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(CC)c2cc[nH]n2)n1,CDMJEABXIWEIKX-UHFFFAOYSA-N
rxn:2:149908:97253,CCc1cccc(-n2nc3c(c2NC(C)c2cccc(C)n2)C(C)CC3)n1,AMGFKFBKVLLXNS-UHFFFAOYSA-N
rxn:2:162381:108269,CC(C)c1c(NC(C)c2ncnc3[nH]ccc23)cnn1-c1ccncc1C1CC1,BDDLEFXQNOYAPZ-UHFFFAOYSA-N
rxn:2:165549:152915,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1C1CC1,DHAGNMNJTNHBMK-UHFFFAOYSA-N
rxn:2:156674:81832,CCc1ccnc(-n2nc(C3CC3)c(C)c2NC(C)c2cnc3cncc(C)n23)c1,FVDFTOXRFAPRKQ-UHFFFAOYSA-N
rxn:2:149908:114288,CCc1cccc(-n2nc3c(c2NC(CC)c2ncnn2C)C(C)CC3)n1,JGKXNUCMLUDVIE-UHFFFAOYSA-N
rxn:2:144235:134328,CCc1cncc(-n2nc(C)c(CC)c2NC(CC)c2scnc2C)c1,BHJNPFZPHYIOJT-UHFFFAOYSA-N
rxn:2:164083:137784,Cc1cc(C)nc(-n2nc(C)c(C3CC3)c2NC(c2ncnn2C)C2CC2)c1,LKCYWMXHNGGMPQ-UHFFFAOYSA-N
rxn:2:149908:133373,CCc1cccc(-n2nc3c(c2NC(C)c2cnc4cnn(C)c4c2)C(C)CC3)n1,RXDNYMBCGLHOIR-UHFFFAOYSA-N
rxn:2:161880:115654,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cnn(C)n2)n1,KFAVOVXHQBCUFU-UHFFFAOYSA-N
rxn:2:149220:115610,CCc1nn(-c2cnccc2C)c(NC(C)c2nn[nH]c2C)c1C(C)C,FMTQIEZIWLWZBM-UHFFFAOYSA-N
rxn:2:158735:75779,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2ccnc3nccnc23)c1,ZMRPRWZPDLSWTA-UHFFFAOYSA-N
rxn:2:162381:160722,CC(C)c1c(NC(C)c2sccc2-c2cccc3[nH]ncc23)cnn1-c1ccncc1C1CC1,WBIDJSVOXIRSIX-UHFFFAOYSA-N
rxn:2:166350:82371,Cc1cccc(-n2nc(C)c(C3CCC3)c2NC(C)c2ncc(-c3ccc[nH]3)[nH]2)n1,YMJYGSRAYRDPCG-UHFFFAOYSA-N
rxn:2:163605:165421,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2cc3ncccc3[nH]c2=O)c1,UJYITDFJWYNIKG-UHFFFAOYSA-N
rxn:2:154550:99689,CCCc1c(NC(C)c2cccc3ncsc23)cnn1-c1ccncc1C1CC1,MESQXYVUZYPABF-UHFFFAOYSA-N
rxn:2:157724:110539,CCc1cncc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)c1,DGFBHPMIQVQGCC-UHFFFAOYSA-N
rxn:1:40255:3642,Cc1cc([C@@](C)(O)c2cn(CC=Cc3cc(Cl)cc(Cl)c3Cl)nn2)no1,PUJVEQZUPQSDLT-QGZVFWFLSA-N
rxn:1:59598:23648,Cc1ccc(C(Cn2cc(-c3ncc(O)cc3Cl)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)cc1,USAJOUGYTAACFN-UHFFFAOYSA-N
rxn:1:62314:12202,CCN1C[C@@H](O)[C@@H](c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)C1,FYMIHWHXPPXHAJ-PMIRTNKRSA-N
rxn:1:50351:38343,Cc1cc(C2C(Cn3cc(-c4ccncc4Cl)nn3)C2(F)F)c(Cl)cc1N,HCEUENIEJRJUQV-UHFFFAOYSA-N
rxn:1:50351:14761,Cc1cc(C2C(Cn3cc(-c4cnc(Cl)cc4F)nn3)C2(F)F)c(Cl)cc1N,WBJCUWVIAQIEFE-UHFFFAOYSA-N
rxn:1:59588:1372,CC1(C)OB(C(F)=C(Cn2cc(-c3cnc(C=O)s3)nn2)C(F)(F)F)OC1(C)C,AVTOVCWSJZVRBJ-UHFFFAOYSA-N
rxn:1:62314:1931,COC(=O)c1cnc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)s1,UFZFPLAPRZYHPO-YAFBBNGDSA-N
rxn:1:42379:4157,C=C(Cl)CNCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,UJPVFKZWDAKRSB-UHFFFAOYSA-N
rxn:1:59617:18562,CC1(C)OB(C(F)=C(Cn2cc(-c3nn(CC(F)F)cc3C3CC3)nn2)c2ccsc2)OC1(C)C,XYARTVVRMIDJNC-UHFFFAOYSA-N
rxn:1:58497:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(=O)Nc3c(Cl)cccc3Cl)nn2)C1,JKFBYXVEBXBKLG-UHFFFAOYSA-N
rxn:1:59206:32421,Oc1c(Cl)cc(Cl)cc1CCCCn1cc(-c2ncc(Br)[nH]2)nn1,DUWNZNMLIYXYLX-UHFFFAOYSA-N
rxn:1:62314:1517,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4cccc(I)c4)nn3)O[C@H]1C2,SFYZLORHRQDDIT-MQDSZSMUSA-N
rxn:1:62314:562,COC=Cc1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1,XHMGKJCICQNVSP-GHLCPQRASA-N
rxn:1:62314:284,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cc4csc(N)n4)nn3)O[C@H]1C2,YFTFUTYLYLJAAF-KGPYBZMQSA-N
rxn:1:42120:8771,OCCCc1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,HHNNLOUQLLSMIP-UHFFFAOYSA-N
rxn:1:62314:6372,Cc1nnc2ccc(-c3cn(CC(Cl)B4O[C@H]5CC6CC(C6(C)C)[C@]5(C)O4)nn3)nn12,FQHDBPIWGNLZSZ-HCKZONDVSA-N
rxn:1:42635:9258,Cc1cc(C)c(N)c(C#CCn2cc(-c3cccc(NC(=O)C4CC=CCC4C(=O)O)c3)nn2)c1,KBTAYFOPISBRRN-UHFFFAOYSA-N
rxn:1:40255:27917,OCC12CC(c3cn(CC=Cc4cc(Cl)cc(Cl)c4Cl)nn3)(C1)C2,FWVGJQOYDUEKIZ-UHFFFAOYSA-N
rxn:1:62314:2248,Cn1c(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)nc2cccnc21,QUZHRNSPJNQNAZ-NKWTYJCFSA-N
rxn:1:59212:32421,Oc1c(Br)cc(Cl)cc1CCCCn1cc(-c2ncc(Br)[nH]2)nn1,SGROJXRCKYDFRX-UHFFFAOYSA-N
rxn:1:50351:5562,Cc1cc(C2C(Cn3cc(Cn4nc(Br)nc4Br)nn3)C2(F)F)c(Cl)cc1N,RZNUDTNFEKKMOQ-UHFFFAOYSA-N
rxn:1:50351:31185,Cc1cc(C2C(Cn3cc(-c4ccnc(F)c4F)nn3)C2(F)F)c(Cl)cc1N,NOKLUBFBHARNGS-UHFFFAOYSA-N
rxn:1:59165:32421,Fc1c(Cl)cc(CCCCn2cc(-c3ncc(Br)[nH]3)nn2)cc1Cl,HVZQVSPKEHCMAI-UHFFFAOYSA-N
rxn:1:62314:23727,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(C4(F)CSC4)nn3)O[C@H]1C2,GEYOLKAGYWWGSU-VPCWQSSLSA-N
rxn:1:62314:38823,C[C@@H]1CCCN1CCc1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1,DKHDOJLLJBGGRS-BUMSKHJASA-N
rxn:1:59615:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Br)cc3)nn2)C1,NSIRAWCDYIREFN-UHFFFAOYSA-N
rxn:1:40255:6565,OCC(F)CCc1cn(CC=Cc2cc(Cl)cc(Cl)c2Cl)nn1,HJJTWVCPBDHGRO-UHFFFAOYSA-N
rxn:1:62314:31960,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(COc4nnc(N)s4)nn3)O[C@H]1C2,NRMJDBQHYFQOBY-UQVUNNRRSA-N
rxn:1:50351:2682,Cc1cc(C2C(Cn3cc(-c4cnc(Cl)cc4Cl)nn3)C2(F)F)c(Cl)cc1N,QPYRGIFQAAZTHT-UHFFFAOYSA-N
rxn:1:59166:32421,Fc1cc(CCCCn2cc(-c3ncc(Br)[nH]3)nn2)cc(Cl)c1Cl,XYSFVDSXRMIZDI-UHFFFAOYSA-N
rxn:1:44242:28283,CN(Cc1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1)S(N)(=O)=O,VUCXYHMKQKZVCH-UHFFFAOYSA-N
rxn:1:62314:11890,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(C=O)s4)nn3)O[C@H]1C2,VMZZCGXWFMYYCU-QNXJAITQSA-N
rxn:1:62314:24882,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccccn4)nn3)O[C@H]1C2,UNMQSVYYAYDDBS-GMSVFPDRSA-N
rxn:1:42377:22299,CS(=O)(=O)c1cnn(Cc2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)c1Cl,XMUVCMDXLFNLPX-UHFFFAOYSA-N
rxn:1:62314:23540,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4oc5cccnc5c4N)nn3)O[C@H]1C2,CBMYIIOCNZYHBZ-UMTBDFCGSA-N
rxn:1:59139:32421,Clc1cc(Cl)c(CCCCn2cc(-c3ncc(Br)[nH]3)nn2)cc1Cl,JLVAYQSNTVKCOA-UHFFFAOYSA-N
rxn:1:42388:3282,CP(C)(=O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,NYWSPPKGEPWPEL-UHFFFAOYSA-N
rxn:3:59969:27803:102697,Cc1occc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc5c(n4)CCC5)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,MGHUMKZONOHYKC-SQRWEHHOSA-N
rxn:3:60580:39005:75807,C=CC[C@@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cnccn2)nn1,YXOMKNUHKVGWPI-ZENAZSQFSA-N
rxn:3:62154:31441:136608,C[C@@H](C(=O)NC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,HJMWLYJLOWFPHN-AOWGDYQCSA-N
rxn:3:59969:1067:131653,CCc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)s1,WGYSBUOOUZBRCM-TYEXZPIASA-N
rxn:3:60582:39005:75807,C=CC[C@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cnccn2)nn1,YXOMKNUHKVGWPI-QNSVNVJESA-N
rxn:3:60054:1299:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C12CC(Cn3cc(-c4cc(C)n(C)n4)nn3)(C1)C2,WZARFVCRRSWZHH-UHFFFAOYSA-N
rxn:3:43162:1156:84910,CCn1ccnc1-c1cn(CC#Cc2ccc(F)c(CC(=O)NC3(Cc4c(C)cc(C)cc4C)CCCCC3)c2)nn1,MQWHHXLULNVGBV-UHFFFAOYSA-N
rxn:3:60582:39005:138710,C=CC[C@H](C(=O)NC(CC)C1CC2CCC1C2)n1cc(-c2cnccn2)nn1,WFVYZFZDHLOKML-LIPMGJPUSA-N
rxn:3:62550:30323:71878,Cc1ccc(C)c(OCCC2(NC(=O)[C@@H]3CC[C@H]3Cn3cc(-c4ccn(C(C)C)n4)nn3)CCCC2)c1,PUADOYRJPLSJMS-BJKOFHAPSA-N
rxn:3:59937:377:138581,CC(C)[C@@H](COc1ccc2c(c1)CCCC2)NC(=O)C12CCC(n3cc(-c4ccn(C(F)(F)F)n4)nn3)C1C2,HHFMHNLVZKNAJF-DBAZQTTNSA-N
rxn:3:60582:32701:88544,C=CC[C@H](C(=O)NC(C)(C)C1CC2CCC1C2)n1cc(-c2cnc(F)cn2)nn1,GHWIPMPJOZOSGP-NRCYXERYSA-N
rxn:3:59937:14753:66254,CC(NC(=O)C12CCC(n3cc(-c4cc(F)n(C)n4)nn3)C1C2)c1ccc(OC2(C)CCCC2)cc1,PTZSJDSAQPEFMP-UHFFFAOYSA-N
rxn:3:61929:7707:75114,Cc1cnc(-c2cn([C@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)s1,MYXIKABZAIXVDW-IQFYMMKBSA-N
rxn:3:42419:14753:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4cc(F)n(C)n4)nn3)cs2)c(C(C)C)c1,PFAAPRIEHWGNPF-JOCHJYFZSA-N
rxn:3:63787:37782:95552,CSc1cccc(F)c1-c1cn(CC2CC(=O)N(c3c(C)cccc3C(=O)NCCC3CCCc4sccc4C3)C2)nn1,NYAOTCOWQABGTF-UHFFFAOYSA-N
rxn:3:62550:377:71878,Cc1ccc(C)c(OCCC2(NC(=O)[C@@H]3CC[C@H]3Cn3cc(-c4ccn(C(F)(F)F)n4)nn3)CCCC2)c1,AGRBTAJLGYBXDW-LEWJYISDSA-N
rxn:3:62154:465:88544,Cc1ccnc(-c2cn([C@@H](C)C(=O)NC(C)(C)C3CC4CCC3C4)nn2)c1,TWEYKWFEQHTSNK-HERJZLIOSA-N
rxn:3:60580:39005:138710,C=CC[C@@H](C(=O)NC(CC)C1CC2CCC1C2)n1cc(-c2cnccn2)nn1,WFVYZFZDHLOKML-GUBTULMNSA-N
rxn:3:59969:38326:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccnc(C)c5)nn4)[C@@H]2C3)C(C)C)cc1,VXOIDHNSRIRIAH-ZPJBOKHGSA-N
rxn:3:61918:35065:69103,CSCC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccs2)nn1,NDOJKLSIVOYWHR-GUZDXLFXSA-N
rxn:3:43162:30313:91690,CCn1ccc(-c2cn(CC#Cc3ccc(F)c(CC(=O)NCC(CC(C)C)c4c(C)cc(C)cc4C)c3)nn2)n1,HTSVQGDZAQUNIJ-UHFFFAOYSA-N
rxn:3:49156:38843:86734,COCC(C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ccsc2)nn1,LCAXRSYSZGDVGJ-UHFFFAOYSA-N
rxn:3:59446:6360:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H](n2cc(-c3cc4c(nn3)CCC4)nn2)C1,APDMKRZMZLBFRH-DXUAEXLZSA-N
rxn:3:60580:32701:88544,C=CC[C@@H](C(=O)NC(C)(C)C1CC2CCC1C2)n1cc(-c2cnc(F)cn2)nn1,GHWIPMPJOZOSGP-VLVBFLKRSA-N
rxn:3:62154:27839:75114,Cc1ccc2c(-c3cn([C@@H](C)C(=O)NCC4C5C6CC7C8CC(C75)C4C86)nn3)cccc2n1,SZLAFRAKSNVMLP-VGXLDGPUSA-N
rxn:3:61929:31441:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,QZBJXTKRADJGPC-FSAKKYNVSA-N
rxn:3:60580:3016:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cn(C)nn2)nn1,ILVJGMCGGVFJGW-VLVBFLKRSA-N
rxn:3:60580:24882:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccccn2)nn1,RPDGVIWWUZDUBR-ZHHSLPHTSA-N
rxn:3:61930:31441:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,IHXRGGZDDUCSAB-APNKQMMGSA-N
rxn:3:43458:35065:69103,CCOCC(C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccs2)nn1,IGQFMRUXEUYLKM-UHFFFAOYSA-N
rxn:3:61929:12067:76809,CCc1csc(-c2cn([C@H](C)C(=O)NCC3CC4CCC(C3)C4C)nn2)n1,YEKVIKAHWADVEY-MJDLKMQVSA-N
rxn:3:62550:39443:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)[C@@H]1CC[C@H]1Cn1cc(-c2ccns2)nn1,ZWQMZZVINONRAB-FQTTXOOSSA-N
rxn:3:59969:2539:91897,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5nn(C)cc5C)nn4)[C@@H]2C3)C(C)C)cc1,BCFDAQJNVSVALL-OWERNSHOSA-N
rxn:3:61523:38974:95021,CC(CCCC1CCCC1)NC(=O)C1(n2cc(-c3cscn3)nn2)CCC1,IBSYEHGINSFFMB-UHFFFAOYSA-N
rxn:3:62154:31441:95263,C[C@@H](C(=O)NCC12CC3CC(CC1C3)C2)n1cc(-c2cccc3nsnc23)nn1,BAXKPQIWKYDVHB-PXRHCINRSA-N
rxn:3:60580:38974:81497,C=CC[C@@H](C(=O)NC(C)CCC1CC2CCC1C2)n1cc(-c2cscn2)nn1,WUWCZWZKXYZVRY-GUBTULMNSA-N
rxn:3:60580:38655:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccc(F)n2)nn1,CSTATYSBSXLBIV-MHLNYNPLSA-N
rxn:1:42388:8789,Clc1cc(C#CCn2cc(CCBr)nn2)cc(Cl)c1Cl,PJJQFSUYKUHIQB-UHFFFAOYSA-N
rxn:1:40265:3642,Cc1cc([C@@](C)(O)c2cn(CC=Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)no1,TUMVIRMUFGSFEA-QGZVFWFLSA-N
rxn:1:42388:22299,CS(=O)(=O)c1cnn(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)c1Cl,YLKQGCYXNJKYNK-UHFFFAOYSA-N
rxn:1:52343:32421,Oc1c(Br)cc(Cl)cc1C1CC1CCn1cc(-c2ncc(Br)[nH]2)nn1,HVQVEVYPPMRUJG-UHFFFAOYSA-N
rxn:1:40255:39386,ClCCc1cn(CC=Cc2cc(Cl)cc(Cl)c2Cl)nn1,UARSTQLMSRUHNK-UHFFFAOYSA-N
rxn:1:50356:37803,Cc1cc(C2C(Cn3cc(-c4ccnc(F)c4Cl)nn3)C2(F)F)c(F)cc1N,IGPFGOSYEUFANZ-UHFFFAOYSA-N
rxn:1:40265:751,Cc1cc(C(C)(O)c2cn(CC=Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)no1,TUMVIRMUFGSFEA-UHFFFAOYSA-N
rxn:1:59617:25271,CC1(C)OB(C(F)=C(Cn2cc(COc3c(I)cc(C=O)cc3I)nn2)c2ccsc2)OC1(C)C,OIQWFTXZKBDHML-UHFFFAOYSA-N
rxn:1:59596:22382,CSc1cnn(Cc2cn(C3COCC3=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1I,IPYJWRBDZYFRDI-UHFFFAOYSA-N
rxn:1:42388:38914,ONCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,PDIIHUKRCSMHEP-UHFFFAOYSA-N
rxn:1:40255:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3cc(Cl)cc(Cl)c3Cl)nn2)no1,PUJVEQZUPQSDLT-KRWDZBQOSA-N
rxn:1:62314:102,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4sc5ncccc5c4N)nn3)O[C@H]1C2,MHXXWYYAPHSQRP-UMTBDFCGSA-N
rxn:1:62314:22931,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4cncc(-n5nc(O)cc5I)c4)nn3)O[C@H]1C2,IPNIPMIOJZHPHY-SRGHDCEQSA-N
rxn:1:40255:771,Clc1cc(Cl)c(Cl)c(C=CCn2cc(CCC3(CCI)N=N3)nn2)c1,AOCGUHMAXIFAJC-UHFFFAOYSA-N
rxn:1:42120:13972,CNC1(c2cn(CC#Cc3ccc(Cl)c(Cl)c3)nn2)CC1,QLNGTJLLCCKASH-UHFFFAOYSA-N
rxn:1:62314:23279,COc1nc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)cs1,XNFDNSHUPWKTRV-KGPYBZMQSA-N
rxn:1:42379:11646,O=C(Cl)OCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,AYOSLJIQEFZBEU-UHFFFAOYSA-N
rxn:1:59617:7799,CC1(C)OB(C(F)=C(Cn2cc(C3(O)CC(F)(F)C3)nn2)c2ccsc2)OC1(C)C,VGKIQOMYHRYRIA-UHFFFAOYSA-N
rxn:1:62314:17909,Cc1ccnc(-n2cc(-c3cn(CC(Cl)B4O[C@H]5CC6CC(C6(C)C)[C@]5(C)O4)nn3)cn2)c1Cl,GYKWEYROSSJQQX-RSGCRWJFSA-N
rxn:1:50420:27741,CC1(C)OB(c2cnc(-c3cn(CC4C(c5ccc(N)c(F)c5Cl)C4(F)F)nn3)nc2)OC1(C)C,VXILDALPQGSZQV-UHFFFAOYSA-N
rxn:1:42390:38708,O=C1N[C@H](c2cn(CC#Cc3cc(F)c(Cl)c(Cl)c3)nn2)CO1,YEWJOQSNUZKMKA-LBPRGKRZSA-N
rxn:1:42377:46,CS(=O)(=O)c1cnn(Cc2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)c1Br,HDYQSNKNSJONLC-UHFFFAOYSA-N
rxn:1:42769:35692,COc1ccc2cc(C(=O)NC(C)c3cn(CC#Cc4cccc5cc[nH]c45)nn3)c(Cl)nc2c1,UIJIVSDKQLMKRQ-UHFFFAOYSA-N
rxn:1:54067:32421,Oc1c(Br)cc(Cl)cc1C1C(CCn2cc(-c3ncc(Br)[nH]3)nn2)C1(F)F,MIJQOTIYFIXLGR-UHFFFAOYSA-N
rxn:1:62314:710,CCC(C)Cc1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1,VWLKUFLQUAGTED-RGJZXMRTSA-N
rxn:1:42390:39730,CCOc1cn(CC#Cc2cc(F)c(Cl)c(Cl)c2)nn1,SMKMDTKJWJRGRZ-UHFFFAOYSA-N
rxn:1:50351:5997,Cc1cc(C2C(Cn3cc(Cn4ccc(I)n4)nn3)C2(F)F)c(Cl)cc1N,ZZTVURWUGZSMJJ-UHFFFAOYSA-N
rxn:1:62314:3109,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CSc4n[nH]c(N)n4)nn3)O[C@H]1C2,BEGFPNAHTUSKQM-UQVUNNRRSA-N
rxn:1:42379:944,CC(Br)C(=O)NCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,DIDCHKYAIAGQCE-UHFFFAOYSA-N
rxn:1:40255:751,Cc1cc(C(C)(O)c2cn(CC=Cc3cc(Cl)cc(Cl)c3Cl)nn2)no1,PUJVEQZUPQSDLT-UHFFFAOYSA-N
rxn:1:59617:39481,CC1(C)OB(C(F)=C(Cn2cc(COCCI)nn2)c2ccsc2)OC1(C)C,SKYLICWJLMPDAW-UHFFFAOYSA-N
rxn:1:42377:23782,Clc1cc(Cl)c(C#CCn2cc(C3(n4cc(Br)cn4)CCC3)nn2)cc1Cl,WHIRHZQMASWUHL-UHFFFAOYSA-N
rxn:1:44256:32421,Fc1cc(C#CCCn2cc(-c3ncc(Br)[nH]3)nn2)cc(Cl)c1Cl,HWBRLLVEIIOIMK-UHFFFAOYSA-N
rxn:1:62314:8989,Cc1nnc(SCc2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1N,ZRFOLETZGJAXFX-RRVGISBRSA-N
rxn:1:40265:11692,CC(O)CCc1cn(CC=Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,YYOUXNYVUVZDAE-UHFFFAOYSA-N
rxn:1:62314:671,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CSc4ncc(Cl)cn4)nn3)O[C@H]1C2,NLIKRDHFGVNLCJ-PGTIGXJVSA-N
rxn:1:62314:23,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CNc4ncncc4I)nn3)O[C@H]1C2,WJFBFDSTKRNLBO-PGTIGXJVSA-N
rxn:1:62314:3680,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CNc4ncco4)nn3)O[C@H]1C2,XJRJJIDFVZDDTI-RRVGISBRSA-N
rxn:1:42377:39476,Clc1cc(Cl)c(C#CCn2cc(CCNC3COC3)nn2)cc1Cl,ARWUEZLJYKWZOB-UHFFFAOYSA-N
rxn:1:62314:6445,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4cnn(-c5cnccn5)c4)nn3)O[C@H]1C2,HDGJQGOGILKIOO-VHPDYPFGSA-N
rxn:1:62314:28525,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(CSc4ccccc4)nn3)O[C@H]1C2,SWYKQHVYIMNHFO-LPFMFFBNSA-N
rxn:1:59609:6396,CC1(C)OB(C(F)=C(Cn2cc(-c3cnc(N4CCCC4)nc3)nn2)c2ccc(Cl)cc2)OC1(C)C,ADELUKYVIZDZLE-UHFFFAOYSA-N
rxn:1:64339:31999,CC1(C)OB(c2cncnc2-c2cn(CC3CC(=O)N(c4cc(Cl)c(Br)cc4Cl)C3)nn2)OC1(C)C,UBUSIKFCMHLOJF-UHFFFAOYSA-N
rxn:1:42377:31884,COCC(=O)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,LRHIRCUWCMABIT-UHFFFAOYSA-N
rxn:2:151276:109244,CCc1cccc(-n2nc(C)c(CC)c2NC(c2cn[nH]c2)C(C)C)n1,FXXYMONBJAIEPI-UHFFFAOYSA-N
rxn:2:146467:108175,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2sc(-c3cccnc3)nc2C)c1C(C)C,GPIFLZJCGMYZNH-UHFFFAOYSA-N
rxn:2:149469:96355,COc1ccnc2[nH]cc(C(C)Nc3c(C4CCC4)c(C)nn3-c3ccccn3)c12,HYKBFXVVLOYQFK-UHFFFAOYSA-N
rxn:2:143752:165421,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cc3ncccc3[nH]c2=O)c1,QOIWUXCVXWYZFV-UHFFFAOYSA-N
rxn:2:147277:165421,Cc1cnc(-n2nc3c(c2NC(C)c2cc4ncccc4[nH]c2=O)C(C)CC3)c(C)c1,VNWAXTILFPVQDT-UHFFFAOYSA-N
rxn:2:148948:114288,CCCc1ccnc(-n2nc(C)c(CC)c2NC(CC)c2ncnn2C)c1,AEJVOJOCODWDQN-UHFFFAOYSA-N
rxn:2:151276:114288,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2ncnn2C)n1,KAZFLAQOTGKMAQ-UHFFFAOYSA-N
rxn:2:168156:155498,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1C1CC1,VHFYVDSEIFBQMF-UHFFFAOYSA-N
rxn:2:161880:91936,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2cc[nH]n2)n1,SDMIOFHTZCSIIW-UHFFFAOYSA-N
rxn:2:148948:167876,CCCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2ccnc(-n3ccc(C)n3)c2)c1,UPFYIYNIRVBCBP-UHFFFAOYSA-N
rxn:2:145724:160722,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2cccc3[nH]ncc23)c1C1CC1,ASSKOXLKTIZAKU-UHFFFAOYSA-N
rxn:2:161880:76267,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cc[nH]n2)n1,NBHLRMAQZLIFLU-UHFFFAOYSA-N
rxn:2:165879:104045,CCc1nn(-c2cccc(C)n2)c(NC(C)c2cn3ccnc3s2)c1C(C)C,GLFPZERSBIRFLM-UHFFFAOYSA-N
rxn:2:159344:158620,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1cccn2cnnc12,QPCRYXRBUASWRS-UHFFFAOYSA-N
rxn:2:157094:165421,CCc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2cc3ncccc3[nH]c2=O)c1,PIGPNRBMNJPTHF-UHFFFAOYSA-N
rxn:2:159344:67022,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1cn(C)c2ncccc12,WWYQKCLXPHCFBP-UHFFFAOYSA-N
rxn:2:162381:106051,CC(C)c1c(NC(C)c2nccc3[nH]ncc23)cnn1-c1ccncc1C1CC1,JSPWFOQWHPKFDS-UHFFFAOYSA-N
rxn:2:88927:125170,Cc1nn(-c2ccccc2)nc1C(C)Nc1cc(C(C)C)nc2cnc(C)n12,LSBZBBZICCINOV-UHFFFAOYSA-N
rxn:2:158560:165421,CCc1c(C2CC2)nn(-c2ccc(C)cn2)c1NC(C)c1cc2ncccc2[nH]c1=O,VARORJPWZQNQHU-UHFFFAOYSA-N
rxn:2:151773:152915,Cc1cnc(-n2nc3c(c2NC(C)c2cc4cnccc4[nH]c2=O)C(C)CC3)cc1C,FKYQXHRCQSRENT-UHFFFAOYSA-N
rxn:2:146467:138811,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2ncn3ccsc23)c1C(C)C,QRLQKWRPIRHLSZ-UHFFFAOYSA-N
rxn:2:164762:165421,CCc1c(C2CC2)nn(-c2cc(C)ccn2)c1NC(C)c1cc2ncccc2[nH]c1=O,JHRVWVWERDNPRM-UHFFFAOYSA-N
rxn:2:149908:75774,CCc1cccc(-n2nc3c(c2NC(C)c2cn4ccnc4cn2)C(C)CC3)n1,VNUUMAHHAZHOOY-UHFFFAOYSA-N
rxn:2:154196:152915,Cc1cnc(-n2nc(C)c(C3CC3)c2NC(C)c2cc3cnccc3[nH]c2=O)c(C)c1,BLZIIXDGXLDKIJ-UHFFFAOYSA-N
rxn:2:165549:165421,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2cc3ncccc3[nH]c2=O)c1C1CC1,YBBNHGCAEKFUEH-UHFFFAOYSA-N
rxn:2:66606:152915,CCc1nn(-c2ccccn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1C(C)C,YUKXPGLTLWUBIN-UHFFFAOYSA-N
rxn:2:147561:111869,CCc1ccc(-n2nc3c(c2NC(C)c2nccc4c2cnn4C)C(C)CC3)nc1,VPNKWBWDTILQNO-UHFFFAOYSA-N
rxn:2:158560:152915,CCc1c(C2CC2)nn(-c2ccc(C)cn2)c1NC(C)c1cc2cnccc2[nH]c1=O,OQJKNHRETDXMHT-UHFFFAOYSA-N
rxn:2:166249:66145,CCc1nn(-c2cccc(C)n2)c(NC(C)c2cccn3ncnc23)c1C1CC1,OSUPXWSJYRRZLR-UHFFFAOYSA-N
rxn:2:164877:134328,CCc1c(C)nn(-c2nccc(C)c2OC)c1NC(CC)c1scnc1C,WETCGSWHJZJLOQ-UHFFFAOYSA-N
rxn:2:151276:82371,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ncc(-c3ccc[nH]3)[nH]2)n1,BJPRDQXEWHMMLV-UHFFFAOYSA-N
rxn:2:159344:160722,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1cccc2[nH]ncc12,NEBNKJVUIVYRBQ-UHFFFAOYSA-N
rxn:2:148948:93133,CCCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2n[nH]c3cccnc23)c1,OJOGBCIFJNMLAT-UHFFFAOYSA-N
rxn:2:159381:120359,Cc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2cc(C)c3ncnn3c2)nc1,OSBFIYBASLBGEO-UHFFFAOYSA-N
rxn:2:147561:165421,CCc1ccc(-n2nc3c(c2NC(C)c2cc4ncccc4[nH]c2=O)C(C)CC3)nc1,DSTCUNGDGSRNLD-UHFFFAOYSA-N
rxn:2:147195:102564,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(c2cn[nH]c2)C2CC2)c1,WPUKSEFTGQXYSA-UHFFFAOYSA-N
rxn:2:158563:152915,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1CC,QNIFMRHPZAWWDX-UHFFFAOYSA-N
rxn:2:145724:147618,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2cc3nccnc3cn2)c1C1CC1,OIIRAZOVJJYMSN-UHFFFAOYSA-N
rxn:2:162381:99689,CC(C)c1c(NC(C)c2cccc3ncsc23)cnn1-c1ccncc1C1CC1,MWFBRMSAJGOWHM-UHFFFAOYSA-N
rxn:3:60582:24164:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ccn(C)n2)nn1,JCDWFYXYCFAVSS-GOSISDBHSA-N
rxn:3:62550:6388:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@@H]1CC[C@H]1Cn1cc(-c2ccc3nccn3n2)nn1,BMGPWBTUJHOGAA-UCYXNWDFSA-N
rxn:3:61930:7707:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ncc(C)s2)nn1,QEUUMLMIDUKHTQ-OAHLLOKOSA-N
rxn:3:60580:38306:75807,C=CC[C@@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2nccnc2F)nn1,RNJFWEWTNHDINA-VYRBHSGPSA-N
rxn:3:61929:27839:75114,Cc1ccc2c(-c3cn([C@H](C)C(=O)NCC4C5C6CC7C8CC(C75)C4C86)nn3)cccc2n1,SZLAFRAKSNVMLP-NRSZVTEKSA-N
rxn:3:62154:1179:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccn2C)nn1,WGMKSXDYXPRERM-HPXIIOBSSA-N
rxn:3:62154:38156:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccccc2C#N)nn1,GYRGMFCMAOHWFQ-WHOPVJPYSA-N
rxn:3:59969:254:118565,CC[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(Cc4cccc(C)n4)nn3)[C@@H]1C2)c1ccc(OC2CCCC2)cc1,BOHVQXUECPMJSI-ODNCNNFYSA-N
rxn:3:60582:2091:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cn(C)cn2)nn1,UXCXHFAIORVUHC-ZEPBGEJQSA-N
rxn:3:60580:23206:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ncn(C)n2)nn1,JKKHYTWPYATJOA-FKFDDHQTSA-N
rxn:3:60580:2641:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cc(F)ccn2)nn1,BFWTXVYBXIOWAC-ZXGDDTLZSA-N
rxn:3:59446:37719:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@@H](n2cc(-c3ccc4cccnc4n3)nn2)C1,MRWMMXZYBFVLGH-MVEAWPNWSA-N
rxn:3:62154:31441:115843,C[C@@H](C(=O)NC1CC2CC1C1CCCC21)n1cc(-c2cccc3nsnc23)nn1,FPBAPURGDLUKFF-KLLUQRJSSA-N
rxn:3:62154:37853:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccc(N(C)C)s2)nn1,WKEILYVYANODDJ-OJLJXFENSA-N
rxn:3:61929:31441:115843,C[C@H](C(=O)NC1CC2CC1C1CCCC21)n1cc(-c2cccc3nsnc23)nn1,FPBAPURGDLUKFF-MUJDYQMWSA-N
rxn:3:49499:35065:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@H]1C[C@H](Cn2cc(-c3cccs3)nn2)C1,NJOOPBJZKLJIAK-HMAGUDPQSA-N
rxn:3:59446:1299:91132,Cc1cc(-c2cn([C@H]3C[C@@H](C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C3)nn2)nn1C,NSACXIDTXAOTPV-VESUHKADSA-N
rxn:3:60580:39005:140406,C=CC[C@@H](C(=O)NC1CCC12CCC(C)CC2)n1cc(-c2cnccn2)nn1,ZNEKMTXMBZTFQX-DCPWTKLSSA-N
rxn:3:43162:3295:84910,CCn1cnc(-c2cn(CC#Cc3ccc(F)c(CC(=O)NC4(Cc5c(C)cc(C)cc5C)CCCCC4)c3)nn2)c1,JQJMIANTKRPLLZ-UHFFFAOYSA-N
rxn:3:41042:24164:121196,CCC[C@H](NC(=O)Cc1ccc(C=CCn2cc(-c3ccn(C)n3)nn2)cc1F)c1c(C)c(C)c(C)c(C)c1C,MDDGXFITBBRXPS-LJAQVGFWSA-N
rxn:3:59937:38205:66254,Cc1ccc(-c2cn(C3CCC4(C(=O)NC(C)c5ccc(OC6(C)CCCC6)cc5)CC34)nn2)nc1,MQYDKNOHKCQBBX-UHFFFAOYSA-N
rxn:3:40002:23151:68801,CCN1CC(Cc2cn(CC=Cc3ccsc3C(=O)NC[Si](C)(C)c3ccccc3)nn2)C1,KETYBBAFNNANPH-UHFFFAOYSA-N
rxn:3:62154:31819:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc(CC#N)n2)nn1,HKXOYXUCFKDEOR-FUWQVCGOSA-N
rxn:3:60580:2091:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cn(C)cn2)nn1,UXCXHFAIORVUHC-MHLNYNPLSA-N
rxn:3:62154:31441:69103,C[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccc3nsnc23)nn1,RUNFXXCZAKHDDR-BAYAOMGESA-N
rxn:3:61929:38283:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccnc3ccccc23)nn1,RIQXUCHFXNUDFU-BOVYSVNISA-N
rxn:3:60580:38932:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cc(C#N)ccn2)nn1,VGHJKUVKSMYKMZ-RVVARTGISA-N
rxn:3:60580:8725:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccn(C(F)F)n2)nn1,PUIJNSLYBDZASH-VLVBFLKRSA-N
rxn:3:61930:38974:97623,CSCC[C@H](C(=O)NC[C@@H]1C[C@]2(C)CC[C@]2(C)C1)n1cc(-c2cscn2)nn1,GUQRUNJKSQWTSN-SIKIZQCASA-N
rxn:3:49156:38974:114564,CCC1CCC(C2(NC(=O)C(COC)n3cc(-c4cscn4)nn3)CC2)CC1,BMLOIXWSSSXMPP-UHFFFAOYSA-N
rxn:3:49156:35065:115843,COCC(C(=O)NC1CC2CC1C1CCCC21)n1cc(-c2cccs2)nn1,ZMBUBWAMYPKCHQ-UHFFFAOYSA-N
rxn:3:60580:24882:95021,C=CC[C@@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2ccccn2)nn1,DIMFQPMCSYQAHL-LFABVHOISA-N
rxn:3:62154:31441:79553,C[C@@H](C(=O)NCC1C2(CCC2)C12CCC2)n1cc(-c2cccc3nsnc23)nn1,LEYFNFAZYZNFGR-ZDUSSCGKSA-N
rxn:3:60580:38974:121200,C=CC[C@@H](C(=O)NC(C)CC1CCCCC1)n1cc(-c2cscn2)nn1,YWDOLHJQVUVXKV-IBYPIGCZSA-N
rxn:3:61929:31441:136608,C[C@H](C(=O)NC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,HJMWLYJLOWFPHN-KPBDDLGJSA-N
rxn:3:62154:24882:122523,C[C@@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2ccccn2)nn1,YVWLAPPOLDXUIR-HNNXBMFYSA-N
rxn:3:60054:465:140223,COc1ccc(C(C)C)cc1[C@H](NC(=O)C12CC(Cn3cc(-c4cc(C)ccn4)nn3)(C1)C2)C1CC1,XSJLIKQWEJTSQE-CSJMBUEXSA-N
rxn:3:61930:5439:69818,CSCC[C@H](C(=O)NCC1(C)CCCCC1(F)F)n1cc(-c2csnc2C)nn1,ALPHCZILUAVWHD-PYUWXLGESA-N
rxn:3:61929:465:88544,Cc1ccnc(-c2cn([C@H](C)C(=O)NC(C)(C)C3CC4CCC3C4)nn2)c1,TWEYKWFEQHTSNK-UKBSLWIUSA-N
rxn:3:60580:32701:75807,C=CC[C@@H](C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cnc(F)cn2)nn1,YPZYEOHYYQCIEE-BHWOMJMDSA-N
rxn:3:60582:23206:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ncn(C)n2)nn1,JKKHYTWPYATJOA-ACSWQBRGSA-N
rxn:3:60582:38932:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cc(C#N)ccn2)nn1,VGHJKUVKSMYKMZ-AKBKLOHPSA-N
rxn:3:60580:24164:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccn(C)n2)nn1,FCOLDCIZLLHXCX-MHLNYNPLSA-N
rxn:1:42119:28564,OC[C@@H]1C[C@H]1c1cn(CC#Cc2cc(Cl)cc(Cl)c2)nn1,JVJKRNCGGCSJOC-SMDDNHRTSA-N
rxn:1:40266:751,Cc1cc(C(C)(O)c2cn(CC=Cc3cc(Cl)c(F)c(Cl)c3)nn2)no1,LMVZIQZUWRCLJG-UHFFFAOYSA-N
rxn:1:62314:31172,COc1cc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)sc1C=O,FSIUKVMIPOQAPD-LCXVPMFPSA-N
rxn:1:59618:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccccc3F)nn2)C1,ZAHJARFJIHEUCO-UHFFFAOYSA-N
rxn:1:62314:1386,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(CO)o4)nn3)O[C@H]1C2,OWHRPMOULAKLIW-QNXJAITQSA-N
rxn:1:62314:23169,CC(C)CN1CCC(c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)CC1,PJLGJRWCWXJSOY-YXEFGMQMSA-N
rxn:1:62314:23585,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4sc5ncc(F)cc5c4N)nn3)O[C@H]1C2,ABBWKFDVJLMXIF-BIBCAYIYSA-N
rxn:1:62314:38145,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4cc(I)ccc4Cl)nn3)O[C@H]1C2,SEBCAAQDJNRFTJ-LCXVPMFPSA-N
rxn:1:42379:7828,F[B-](F)(F)COCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,TZMYELVULJFVSY-UHFFFAOYSA-N
rxn:1:59602:18495,Cc1cn(C2CC2)nc1-c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(C#N)cc2)nn1,FTYXQGFRDAIGMF-UHFFFAOYSA-N
rxn:1:42377:7038,CNCC1(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CC1,ULECELQNAORURU-UHFFFAOYSA-N
rxn:1:62314:23538,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4oc5c(I)cncc5c4N)nn3)O[C@H]1C2,XHPHJSDDGRTCDT-BIBCAYIYSA-N
rxn:1:47232:846,OC(Cn1cc(Cn2cc(I)cn2)nn1)C(O)c1cc(Cl)cc(Cl)c1Cl,LFQXJVBDKHYCJS-UHFFFAOYSA-N
rxn:1:40253:751,Cc1cc(C(C)(O)c2cn(CC=Cc3cc(Cl)c(Cl)cc3Cl)nn2)no1,DUVAGWHOLAAEFK-UHFFFAOYSA-N
rxn:1:42379:23236,O=C(NO)OCc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,FQHCJIFWTWLINQ-UHFFFAOYSA-N
rxn:1:59615:7714,CC(C)c1nnc(-c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Br)cc3)nn2)s1,KGAZSSUONBMYRE-UHFFFAOYSA-N
rxn:1:59616:18562,CC1(C)OB(C(F)=C(Cn2cc(-c3nn(CC(F)F)cc3C3CC3)nn2)c2cccs2)OC1(C)C,STFNKTGHJTZIKU-UHFFFAOYSA-N
rxn:1:42379:3661,Clc1cc(Cl)c(Cl)c(C#CCn2cc(C3CCO3)nn2)c1,RSYZXABLWJTUSD-UHFFFAOYSA-N
rxn:1:51388:23792,CC1(C)OB(c2cnn(C3(c4cn(-c5cccc(Cl)n5)nn4)CCCC3)c2)OC1(C)C,VUGMXLKEADKCOW-UHFFFAOYSA-N
rxn:1:42388:25251,CCOC(=O)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SCMXEDVBRQNDNF-UHFFFAOYSA-N
rxn:1:56304:25762,Cc1ccc(C)c(CN2CC(c3cn(CC4CC4c4cc(C(=O)O)cnc4Cl)nn3)CC2=O)c1,CRHIPFHICXVTPA-UHFFFAOYSA-N
rxn:1:62588:14082,CC1(C)OB(c2ccc(Cl)c(-c3cn(C4CCCC4I)nn3)c2)OC1(C)C,VTBCCFSEFHNQQQ-UHFFFAOYSA-N
rxn:1:48425:27740,CC1(C)OB(c2ccncc2-c2cn(CC(O)C(O)c3cscc3Br)nn2)OC1(C)C,BWFFQRIXZCCNCQ-UHFFFAOYSA-N
rxn:1:40265:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)no1,TUMVIRMUFGSFEA-KRWDZBQOSA-N
rxn:1:44244:39386,ClCCc1cn(CCC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,XAPLQEXARKXHLV-UHFFFAOYSA-N
rxn:1:40253:3642,Cc1cc([C@@](C)(O)c2cn(CC=Cc3cc(Cl)c(Cl)cc3Cl)nn2)no1,DUVAGWHOLAAEFK-QGZVFWFLSA-N
rxn:1:55852:27741,CC1(C)OB(c2cnc(-c3cn(CC4CC4c4c(F)ccc(N)c4F)nn3)nc2)OC1(C)C,BJWCVOQLNHIYLC-UHFFFAOYSA-N
rxn:1:42390:3407,CN(CCc1cn(CC#Cc2cc(F)c(Cl)c(Cl)c2)nn1)S(N)(=O)=O,JFZNCLFVCYUXEH-UHFFFAOYSA-N
rxn:1:62314:5562,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4nc(Br)nc4Br)nn3)O[C@H]1C2,UBYMOTKLHAFHIM-UQVUNNRRSA-N
rxn:1:39994:751,Cc1cc(C(C)(O)c2cn(CC=Cc3cc(Cl)cc(Cl)c3)nn2)no1,LYSDVZLDKYWFDZ-UHFFFAOYSA-N
rxn:1:62314:13955,CCCC(C)c1cn(CC(Cl)B2O[C@H]3CC4CC(C4(C)C)[C@]3(C)O2)nn1,VUIRNASFDMBIBB-RGJZXMRTSA-N
rxn:1:40256:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3cc(Cl)cc(F)c3Cl)nn2)no1,PIQGDENMDQSCBA-KRWDZBQOSA-N
rxn:1:40253:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3cc(Cl)c(Cl)cc3Cl)nn2)no1,DUVAGWHOLAAEFK-KRWDZBQOSA-N
rxn:1:39995:3642,Cc1cc([C@@](C)(O)c2cn(CC=Cc3ccc(Cl)c(Cl)c3)nn2)no1,PFDNLFXZSSFTKT-QGZVFWFLSA-N
rxn:1:62314:27978,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ccc(C=CC(N)=O)cc4)nn3)O[C@H]1C2,FYEOWZHXIGHCMT-IJRBRYEISA-N
rxn:1:42390:7268,O=C1N[C@@H](c2cn(CC#Cc3cc(F)c(Cl)c(Cl)c3)nn2)CO1,YEWJOQSNUZKMKA-GFCCVEGCSA-N
rxn:1:42388:31247,CC1(C)NC(c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)CO1,HVQMXNUZVZPHFA-UHFFFAOYSA-N
rxn:1:39994:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3cc(Cl)cc(Cl)c3)nn2)no1,LYSDVZLDKYWFDZ-KRWDZBQOSA-N
rxn:1:44242:31786,NC(CCO)c1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,BZRHHHYXVPWMSU-UHFFFAOYSA-N
rxn:1:53907:38857,Cc1nc(-c2cn(CCC3C(c4cc(Cl)cc(F)c4Cl)C3(F)F)nn2)ncc1Br,OJZFBLPRVVGEKB-UHFFFAOYSA-N
rxn:1:52337:5980,Nc1nc(N)nc(-c2cn(CCC3CC3c3cc(Cl)cc(Cl)c3O)nn2)n1,LVCHORXFOBKLHR-UHFFFAOYSA-N
rxn:5:198443:227730:228991,CCCc1sccc1-c1ccnc2scc(-c3cn(-c4nccs4)nc3C)c12,RSUBFSNCHXOUGE-UHFFFAOYSA-N
rxn:5:198444:227034:226424,CC1CCCN(c2csc(-c3ccnc4occ(-c5c(C#N)cccc5C5CC5)c34)c2)C1,CZJZPOQEXROULA-UHFFFAOYSA-N
rxn:5:198248:222995:228623,Cc1nccc(-c2cccc(N3CCCC(O)C3)c2)c1-c1sccc1C1CCC1,BALHNZWRDGZXQP-UHFFFAOYSA-N
rxn:5:198245:229239:226645,CSc1ccsc1-c1c(-c2ccnc(N3CCOCC3)c2)ccnc1C,KHFHAKONECXOKB-UHFFFAOYSA-N
rxn:5:198245:229239:226644,CSc1ccsc1-c1c(-c2cncc(N3CCOCC3)c2)ccnc1C,VLZCCJKOKPINRF-UHFFFAOYSA-N
rxn:5:198405:229013:227443,c1cc2occ(-c3sccc3C3CC3)c2c(-c2cncc(-c3ccsc3)c2)n1,RKFJYPWDNQFRKK-UHFFFAOYSA-N
rxn:5:198248:226394:229238,CSc1sccc1-c1c(-c2cncc(-c3ccccn3)c2)ccnc1C,YPEMDZWWMIODBT-UHFFFAOYSA-N
rxn:5:198443:226422:228352,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccc(-n5cccn5)s4)c23)c1,MWZBWFVYVQASIN-UHFFFAOYSA-N
rxn:5:198443:227082:228384,c1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccc(-c5nccs5)s4)c23)c1,ZVEQEBFXJTXALC-UHFFFAOYSA-N
rxn:5:198443:229330:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccsc4)c23)c1,WBIQYQOYHREBGJ-UHFFFAOYSA-N
rxn:5:198248:226338:227034,Cc1nccc(-c2ccnc(OC3CCCC3)c2)c1-c1c(C#N)cccc1C1CC1,FEGIEEKRNOVTOD-UHFFFAOYSA-N
rxn:5:198248:226440:227034,Cc1nccc(-c2cc(F)nc(C3CCCC3)c2)c1-c1c(C#N)cccc1C1CC1,VIUBUAJIVKWIOZ-UHFFFAOYSA-N
rxn:5:198443:226422:228384,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccc(-c5nccs5)s4)c23)c1,CCWIQMZXRCDWAK-UHFFFAOYSA-N
rxn:5:198443:226422:229270,N#Cc1ncc(-c2ccnc3scc(-c4cc(F)ccc4N4CCCC4)c23)s1,QKNSVIUHJSDTQM-UHFFFAOYSA-N
rxn:5:198444:227034:227732,Cc1nn(-c2cncs2)cc1-c1ccnc2occ(-c3c(C#N)cccc3C3CC3)c12,NHSNNXZXCKWMDP-UHFFFAOYSA-N
rxn:5:198444:227653:228020,Fc1cccc(C2CC2)c1-c1ccnc2occ(-c3cncc(-c4cscn4)c3)c12,QYLRDMYGQQHYSO-UHFFFAOYSA-N
rxn:5:198245:229012:226338,Cc1nccc(-c2ccnc(OC3CCCC3)c2)c1-c1sccc1C(C)C,YXXDJMHOENPAGO-UHFFFAOYSA-N
rxn:5:198248:227636:228435,CSc1ccc(F)c(F)c1-c1c(-c2ccc(-c3cnccn3)s2)ccnc1C,KOOOOYWCUGOUPP-UHFFFAOYSA-N
rxn:5:198443:228020:227651,Fc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(-c4nccs4)c3)c12,CRONIEHWKDFXFJ-UHFFFAOYSA-N
rxn:5:198248:227653:228812,CSc1cccc(F)c1-c1c(-c2cncc(-c3cscn3)c2)ccnc1C,ZMPWABBYEVPICC-UHFFFAOYSA-N
rxn:5:198405:228435:227283,CSc1ccc(F)c(F)c1-c1coc2ccnc(-c3cc(C#N)nc(C4CC4)c3)c12,LQFCIFILLIHSAO-UHFFFAOYSA-N
rxn:5:181427:226079:227795,CSc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)cc(-c2cc3cc(C(C)C)ccc3s2)c1C,BLVAMTSLJRPGHX-UHFFFAOYSA-N
rxn:5:198444:227034:225833,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(N4CCCCC4)c3F)c12,NBEAYGUUSSMKDA-UHFFFAOYSA-N
rxn:5:198444:228991:223232,CCCc1sccc1-c1coc2nccc(-c3cccc(-c4cc[nH]n4)c3)c12,QQZAQOLFOJUMCO-UHFFFAOYSA-N
rxn:5:198443:229336:227082,c1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cncs4)c23)c1,NWIMEUSNPQSQHP-UHFFFAOYSA-N
rxn:5:195451:227293:228261,CSc1ccc(F)c(C)c1-c1c(C(C)=O)ccnc1-c1cncc(OC(C)(C)C)c1,CZLVFCNZKBAAHE-UHFFFAOYSA-N
rxn:5:198444:227034:227651,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-c4nccs4)c3)c12,PFOSWPCHTXGULV-UHFFFAOYSA-N
rxn:5:198248:223294:227034,Cc1nccc(-c2csc(N3CCNCC3)n2)c1-c1c(C#N)cccc1C1CC1,FHPHEOGQCXRSOV-UHFFFAOYSA-N
rxn:5:198248:225464:226601,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1c(OC(C)C)ccc(F)c1F,RURPHPRSQQPITC-UHFFFAOYSA-N
rxn:5:198443:227369:227732,Cc1nn(-c2cncs2)cc1-c1ccnc2scc(-c3cc(F)ccc3OC3CC3)c12,BZPRPYIQSOGDSP-UHFFFAOYSA-N
rxn:5:198443:226422:229343,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccsn4)c23)c1,WHFOSUYNLSFFCE-UHFFFAOYSA-N
rxn:5:198245:229239:226180,CSc1ccsc1-c1c(-c2cc(C)nc(C3CCCC3)c2)ccnc1C,LTACQJBRBAZZRN-UHFFFAOYSA-N
rxn:5:195451:225656:227034,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1c(C#N)cccc1C1CC1,RSQFPVNWJYSPPN-UHFFFAOYSA-N
rxn:5:198444:228007:227649,Fc1ccc(C2CC2)c(-c2coc3nccc(-c4ccnc(-c5nccs5)c4)c23)c1,CFDRZDKOXAWTDV-UHFFFAOYSA-N
rxn:5:198248:227338:227034,Cc1nccc(-c2cc(OC(C)C)ccc2F)c1-c1c(C#N)cccc1C1CC1,XYMGGOBANIWEPA-UHFFFAOYSA-N
rxn:5:198443:226422:229345,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccno4)c23)c1,XOQHQCZOXGAJBL-UHFFFAOYSA-N
rxn:5:198245:227034:227065,Cc1nccc(-c2cccc(C(=O)C(C)C)c2)c1-c1c(C#N)cccc1C1CC1,JHXCJDJLEBMLKB-UHFFFAOYSA-N
rxn:5:198443:229332:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccoc4)c23)c1,IIBKVAVAOPFSMN-UHFFFAOYSA-N
rxn:5:198248:227328:227034,Cc1nccc(-c2cc(F)cc(OC(C)C)c2)c1-c1c(C#N)cccc1C1CC1,RMSVFSWAWFCQGN-UHFFFAOYSA-N
rxn:5:198443:226422:229335,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cscn4)c23)c1,SSMWNXYNVWRRNV-UHFFFAOYSA-N
rxn:5:198443:226422:229339,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4nccs4)c23)c1,CLSGXILSYUMKRL-UHFFFAOYSA-N
rxn:5:198248:228117:229012,Cc1nccc(-c2cncc(OC(C)C)c2)c1-c1sccc1C(C)C,ZPFOOHMWVJPGHA-UHFFFAOYSA-N
rxn:5:198245:228435:227420,CSc1ccc(F)c(F)c1-c1c(-c2cccc(-c3ncco3)c2)ccnc1C,ACXVUTDIKVAHIT-UHFFFAOYSA-N
rxn:5:198444:228020:226647,Cc1nnc(-c2cccc(-c3ccnc4occ(-c5c(F)cccc5C5CC5)c34)c2)o1,YGSACLOGEIUOHA-UHFFFAOYSA-N
rxn:5:198245:228812:225464,CSc1cccc(F)c1-c1c(-c2cccc(N3CCCC(C)C3)c2)ccnc1C,FANBFPIEIVGINQ-UHFFFAOYSA-N
rxn:5:198245:227034:227317,Cc1nccc(-c2ccnc(OC(C)(C)C)c2)c1-c1c(C#N)cccc1C1CC1,RQEWSMCEZZNURE-UHFFFAOYSA-N
rxn:5:195450:229013:227293,CC(=O)c1ccnc(-c2cncc(OC(C)(C)C)c2)c1-c1sccc1C1CC1,OFCPZAITZSGBQA-UHFFFAOYSA-N
rxn:5:198245:228020:227651,Cc1nccc(-c2cncc(-c3nccs3)c2)c1-c1c(F)cccc1C1CC1,HCSRLZQOOLQQFF-UHFFFAOYSA-N
rxn:5:195451:225656:228984,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1cc(C)ccc1C,MJNPDRCXXWQKAX-UHFFFAOYSA-N
rxn:5:198248:226668:229239,CSc1ccsc1-c1c(-c2cc(F)cc(-n3ccnc3)c2)ccnc1C,OVASVDUVSBKTDZ-UHFFFAOYSA-N
rxn:5:198248:225976:228020,Cc1nccc(-c2ccnc(N3CCOCC3)c2F)c1-c1c(F)cccc1C1CC1,RBGPNQWDHBOGOR-UHFFFAOYSA-N
rxn:5:198248:225655:227034,Cc1nccc(-c2cncc(N3CCC(C)CC3)c2)c1-c1c(C#N)cccc1C1CC1,KXYYLUYNRIJVRT-UHFFFAOYSA-N
rxn:5:198248:227293:227839,Cc1cccc(C2CC2)c1-c1c(-c2cncc(OC(C)(C)C)c2)ccnc1C,MYFQVOGUPLKUMR-UHFFFAOYSA-N
rxn:5:198444:227548:227732,CCOc1ccc(F)c(F)c1-c1coc2nccc(-c3cn(-c4cncs4)nc3C)c12,OTGVBXHVOFLJIC-UHFFFAOYSA-N
rxn:5:198248:227425:227034,Cc1nccc(-c2cccc(-c3cncs3)c2)c1-c1c(C#N)cccc1C1CC1,VBICNNZGMGRGJS-UHFFFAOYSA-N
rxn:5:198248:226403:226601,Cc1cn(-c2cccc(-c3ccnc(C)c3-c3c(OC(C)C)ccc(F)c3F)c2)cn1,OXAZHVUMVOJOAX-UHFFFAOYSA-N
rxn:5:198443:228513:227650,c1ccc(C2CC2)c(-c2csc3nccc(-c4cncc(-c5cncs5)c4)c23)c1,XSRWAXVRBJFERU-UHFFFAOYSA-N
rxn:5:195451:225655:228623,CC(=O)c1ccnc(-c2cncc(N3CCC(C)CC3)c2)c1-c1sccc1C1CCC1,QAEGWCLUOLBLGS-UHFFFAOYSA-N
rxn:5:198443:229163:227034,COc1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)cnn1,LNTQJTVKBOVBNY-UHFFFAOYSA-N
rxn:5:198443:227056:229298,COc1cccc(C2CC2)c1-c1csc2nccc(-c3cnccn3)c12,AYHWTTRMCNIORO-UHFFFAOYSA-N
rxn:5:180570:228931:229206,CCc1cc(-c2ccc3c(-c4ccc(F)nc4OC)c(C(=O)OC)sc3c2)cs1,HKMLVEURNMSBMB-UHFFFAOYSA-N
rxn:5:198443:228170:227730,CCOc1ccc(F)cc1-c1csc2nccc(-c3cn(-c4nccs4)nc3C)c12,FGUPETDFAMXCTE-UHFFFAOYSA-N
rxn:5:198444:225641:227034,CC1CCCN(c2cc(-c3coc4nccc(-c5c(C#N)cccc5C5CC5)c34)ccn2)C1,KRNQMQCRTYGSNY-UHFFFAOYSA-N
rxn:5:198248:226645:228007,Cc1nccc(-c2ccnc(N3CCOCC3)c2)c1-c1cc(F)ccc1C1CC1,IAQIOBALHYSBMC-UHFFFAOYSA-N
rxn:5:198444:228020:227649,Fc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(-c4nccs4)c3)c12,WAADPRZJPJNTDV-UHFFFAOYSA-N
rxn:5:195450:228261:225472,CSc1ccc(F)c(C)c1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,VEVAUPJIYKCFFW-UHFFFAOYSA-N
rxn:5:195451:226159:229203,CCc1ccsc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2)c1,QLDRHTYMWBGULM-UHFFFAOYSA-N
rxn:5:198405:227838:228364,Cc1ccc(C2CC2)c(-c2coc3ccnc(-c4cnn(-c5cccs5)c4)c23)c1,GFOCTMJKTPOXNY-UHFFFAOYSA-N
rxn:5:195451:225472:227036,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1cc(C2CC2)ccc1C#N,GEYZQYMOWIAUCM-UHFFFAOYSA-N
rxn:5:195450:228811:225656,CSc1ccc(F)c(-c2c(C(C)=O)ccnc2-c2cncc(N3CCCCC3C)c2)c1,RAYTYDKKVCLDND-UHFFFAOYSA-N
rxn:5:195451:225472:227056,COc1cccc(C2CC2)c1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,ZUTJTSDJGDKWFP-UHFFFAOYSA-N
rxn:5:198245:229203:222981,CCc1ccsc1-c1c(-c2ccnc(NC3CCCCC3)c2)ccnc1C,SERKTGZFZZVAPM-UHFFFAOYSA-N
rxn:5:198405:228261:227732,CSc1ccc(F)c(C)c1-c1coc2ccnc(-c3cn(-c4cncs4)nc3C)c12,RGLFHWUXZDXBMK-UHFFFAOYSA-N
rxn:5:198248:222993:229012,Cc1nccc(-c2cccc(N3CCCCC3O)c2)c1-c1sccc1C(C)C,RFKVERRXWLQNEY-UHFFFAOYSA-N
rxn:5:198245:228020:226645,Cc1nccc(-c2ccnc(N3CCOCC3)c2)c1-c1c(F)cccc1C1CC1,PSOAVQNZCPXAIQ-UHFFFAOYSA-N
rxn:5:195450:229012:225464,CC(=O)c1ccnc(-c2cccc(N3CCCC(C)C3)c2)c1-c1sccc1C(C)C,JRGJXQFSISLKTO-UHFFFAOYSA-N
rxn:5:198444:225655:227034,CC1CCN(c2cncc(-c3coc4nccc(-c5c(C#N)cccc5C5CC5)c34)c2)CC1,GHLYNQMCWXVNAO-UHFFFAOYSA-N
rxn:5:198443:227732:227548,CCOc1ccc(F)c(F)c1-c1ccnc2scc(-c3cn(-c4cncs4)nc3C)c12,AXYHZNMTVKOQBC-UHFFFAOYSA-N
rxn:5:198443:228221:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cc(F)nc(C4CC4)c3)c12,BQVRFSKOCVHKNE-UHFFFAOYSA-N
rxn:5:198444:227429:229013,c1csc(-c2cncc(-c3coc4nccc(-c5sccc5C5CC5)c34)c2)c1,MFAAJFOUIRSLDV-UHFFFAOYSA-N
rxn:5:195450:227036:223082,CNS(=O)(=O)c1c(C)cc(-c2nccc(C(C)=O)c2-c2cc(C3CC3)ccc2C#N)cc1C,HJVRPTFMDWPVTQ-UHFFFAOYSA-N
rxn:5:198443:227082:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3ccccc3N3CCCC3)c12,NBTPSALSMWUDNP-UHFFFAOYSA-N
rxn:5:195450:229203:225472,CCc1ccsc1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2C)c1,LMJPFVDMOUHUAN-UHFFFAOYSA-N
rxn:5:198444:227056:227649,COc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(-c4nccs4)c3)c12,SOQZNURXYDSWON-UHFFFAOYSA-N
rxn:5:198443:227931:227732,Cc1nn(-c2cncs2)cc1-c1ccnc2scc(-c3ccccc3OC3CC3)c12,AQOXRVHWSJATGZ-UHFFFAOYSA-N
rxn:5:198245:228435:227648,CSc1ccc(F)c(F)c1-c1c(-c2ccnc(-c3cncs3)c2)ccnc1C,XKQOLQRSFJRGFK-UHFFFAOYSA-N
rxn:5:198245:227034:227503,Cc1nccc(-c2cc(OC(C)C)ncc2F)c1-c1c(C#N)cccc1C1CC1,JYDBWWOQMMVFIU-UHFFFAOYSA-N
rxn:5:198443:229229:226422,N#Cc1cscc1-c1csc2nccc(-c3cc(F)ccc3N3CCCC3)c12,VGTISDTYBVKMRF-UHFFFAOYSA-N
rxn:5:198245:228435:225799,CSc1ccc(F)c(F)c1-c1c(-c2cncc(OC3CCOCC3)c2)ccnc1C,ZYFZWBULEKBDAM-UHFFFAOYSA-N
rxn:5:198443:227034:226645,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3ccnc(N4CCOCC4)c3)c12,MPYQUUOODPFRIW-UHFFFAOYSA-N
rxn:5:198443:226422:228355,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cc(-n5cccn5)cs4)c23)c1,ZKXHXDARBMBQHH-UHFFFAOYSA-N
rxn:5:198443:228358:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cnn(-c4ccoc4)c3)c12,KSIDEASGESSPRW-UHFFFAOYSA-N
rxn:5:198443:226395:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cncc(N4CCCCC4)c3)c12,YCEPWBCLSYEOMO-UHFFFAOYSA-N
rxn:5:198405:229204:227429,CCc1sccc1-c1coc2ccnc(-c3cncc(-c4cccs4)c3)c12,YIWASBGFRWRNKS-UHFFFAOYSA-N
rxn:5:198245:229012:225632,Cc1nccc(-c2cccc(N3CCN(C)CC3)c2)c1-c1sccc1C(C)C,RRZHVFCZSVUQJS-UHFFFAOYSA-N
rxn:5:198443:228681:227653,c1cc(-c2cncc(-c3cscn3)c2)c2c(-c3ccnn3CC3CC3)csc2n1,JHVOHAWHHUKBQM-UHFFFAOYSA-N
rxn:5:195451:226366:228623,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3)c2)c1-c1sccc1C1CCC1,GETWMFDCCYYUNN-UHFFFAOYSA-N
rxn:5:198443:229337:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cnco4)c23)c1,VSNHSTYVWKCDNJ-UHFFFAOYSA-N
rxn:5:198412:226734:228307,CON(C)c1cc(-c2cccc3sc(-c4cccc(S(=O)(=O)N(C)C)c4)nc23)ccn1,QMYMBLGDAZTFQO-UHFFFAOYSA-N
rxn:5:198443:223466:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cn[nH]c4)c23)c1,GPVHCZORPFDFOU-UHFFFAOYSA-N
rxn:5:198444:228020:227653,Fc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-c4cscn4)c3)c12,STSCYUTZLRFYSW-UHFFFAOYSA-N
rxn:5:198245:226601:223294,Cc1nccc(-c2csc(N3CCNCC3)n2)c1-c1c(OC(C)C)ccc(F)c1F,XYWZKDBBUBJGLM-UHFFFAOYSA-N
rxn:5:198248:226645:227034,Cc1nccc(-c2ccnc(N3CCOCC3)c2)c1-c1c(C#N)cccc1C1CC1,YCGYETRNISZDAZ-UHFFFAOYSA-N
rxn:5:198443:226422:229228,N#Cc1sccc1-c1ccnc2scc(-c3cc(F)ccc3N3CCCC3)c12,WZUXFCHQVFIVSQ-UHFFFAOYSA-N
rxn:5:198443:228681:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3ccnn3CC3CC3)c12,UFGLTZZQHUZQAS-UHFFFAOYSA-N
rxn:5:195451:225464:228623,CC(=O)c1ccnc(-c2cccc(N3CCCC(C)C3)c2)c1-c1sccc1C1CCC1,YYRCXHMIYVGDKJ-UHFFFAOYSA-N
rxn:5:195451:227903:228623,CCN(C)c1cccc(-c2nccc(C(C)=O)c2-c2sccc2C2CCC2)c1,JGBZQJKDHSORRW-UHFFFAOYSA-N
rxn:5:198443:226422:229336,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cncs4)c23)c1,DFRHSWRRMMGWPP-UHFFFAOYSA-N
rxn:5:198405:229203:227617,CCc1ccsc1-c1coc2ccnc(-c3cc(-n4cnc(C)c4)cs3)c12,RUBRNNHQPAUEMM-UHFFFAOYSA-N
rxn:5:198248:225464:227548,CCOc1ccc(F)c(F)c1-c1c(-c2cccc(N3CCCC(C)C3)c2)ccnc1C,FKCXQNHLLMZWDJ-UHFFFAOYSA-N
rxn:5:198245:229012:222981,Cc1nccc(-c2ccnc(NC3CCCCC3)c2)c1-c1sccc1C(C)C,AKTMCHNANDSJIN-UHFFFAOYSA-N
rxn:5:198248:228784:227034,COc1cc(-c2ccnc(C)c2-c2c(C#N)cccc2C2CC2)ccc1F,HXNUTXZTRZAMEH-UHFFFAOYSA-N
rxn:5:198443:228384:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4ccc(-c5nccs5)s4)c23)c1,SENDGPYIOYNDDN-UHFFFAOYSA-N
rxn:5:198443:227729:227548,CCOc1ccc(F)c(F)c1-c1ccnc2scc(-c3cn(-c4cscn4)nc3C)c12,JLTLVGVIALZECO-UHFFFAOYSA-N
rxn:5:198245:226601:227649,Cc1nccc(-c2ccnc(-c3nccs3)c2)c1-c1c(OC(C)C)ccc(F)c1F,OSYRICSNBNGLJY-UHFFFAOYSA-N
rxn:5:198245:229239:227383,CSc1ccsc1-c1c(-c2cccc(-n3ccnc3)c2)ccnc1C,YUSZAVOBSCDYDQ-UHFFFAOYSA-N
rxn:5:198245:228002:222981,Cc1nccc(-c2ccnc(NC3CCCCC3)c2)c1-c1sccc1C1CCCC1,SVQUPJIXUODISG-UHFFFAOYSA-N
rxn:5:198444:226422:228384,Fc1ccc(N2CCCC2)c(-c2coc3nccc(-c4ccc(-c5nccs5)s4)c23)c1,OWCXOCUDBAEART-UHFFFAOYSA-N
rxn:5:198245:227034:223232,Cc1nccc(-c2cccc(-c3cc[nH]n3)c2)c1-c1c(C#N)cccc1C1CC1,MYEUYEGFXSTHNL-UHFFFAOYSA-N
rxn:5:195450:227036:227065,CC(=O)c1ccnc(-c2cccc(C(=O)C(C)C)c2)c1-c1cc(C2CC2)ccc1C#N,MGQJEAYZLHWIBP-UHFFFAOYSA-N
rxn:5:198444:226422:229345,Fc1ccc(N2CCCC2)c(-c2coc3nccc(-c4ccno4)c23)c1,BJIIVNKKQHISGK-UHFFFAOYSA-N
rxn:5:198248:227653:229204,CCc1sccc1-c1c(-c2cncc(-c3cscn3)c2)ccnc1C,SFXZOIPDODMEQJ-UHFFFAOYSA-N
rxn:5:198248:222995:229012,Cc1nccc(-c2cccc(N3CCCC(O)C3)c2)c1-c1sccc1C(C)C,CTQXBPLBBUJJHV-UHFFFAOYSA-N
rxn:5:198444:226422:227633,Fc1ccc(N2CCCC2)c(-c2coc3nccc(-c4ccc(-c5ncccn5)s4)c23)c1,IQPKCQDEMBIFKC-UHFFFAOYSA-N
rxn:5:195451:226644:227056,COc1cccc(C2CC2)c1-c1c(C(C)=O)ccnc1-c1cncc(N2CCOCC2)c1,ZPVKVBMJMOSCNA-UHFFFAOYSA-N
rxn:5:198443:226422:229340,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ncco4)c23)c1,CHQKSQWXSRKFEB-UHFFFAOYSA-N
rxn:5:198444:227034:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2occ(-c3c(C#N)cccc3C3CC3)c12,QKJKVXDMIQJOFV-UHFFFAOYSA-N
rxn:5:198443:227369:228888,N#Cc1cc(-c2ccnc3scc(-c4cc(F)ccc4OC4CC4)c23)c(F)cn1,SPZUTMHEJKUHKP-UHFFFAOYSA-N
rxn:5:198245:227822:223132,Cc1cccc(C(C)C)c1-c1c(-c2cccc(N3CCNCC3)c2)ccnc1C,BZFARYMZDQGFPI-UHFFFAOYSA-N
rxn:5:198443:226425:227034,CC1CCCCN1c1ccc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)s1,UZFCVBYUZKPGTK-UHFFFAOYSA-N
rxn:5:198444:227034:226664,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cc(N4CCCC4)ncc3F)c12,YSYWLFUKVCRZKA-UHFFFAOYSA-N
rxn:5:198444:227651:228020,Fc1cccc(C2CC2)c1-c1ccnc2occ(-c3cncc(-c4nccs4)c3)c12,BCIDZACWUXJPNX-UHFFFAOYSA-N
rxn:5:198443:228923:227729,CSc1ccnc(F)c1-c1csc2nccc(-c3cn(-c4cscn4)nc3C)c12,RPLATAMJGMXZBA-UHFFFAOYSA-N
rxn:5:198443:227548:227730,CCOc1ccc(F)c(F)c1-c1csc2nccc(-c3cn(-c4nccs4)nc3C)c12,GJCPENDFXLQOMZ-UHFFFAOYSA-N
rxn:5:198405:228007:227732,Cc1nn(-c2cncs2)cc1-c1nccc2occ(-c3cc(F)ccc3C3CC3)c12,YRVFAYHGVRFYKU-UHFFFAOYSA-N
rxn:5:198248:227636:227034,Cc1nccc(-c2ccc(-c3cnccn3)s2)c1-c1c(C#N)cccc1C1CC1,IJHIUOIORMADII-UHFFFAOYSA-N
rxn:5:191233:225871:227328,COC(=O)c1nc(-c2cccc(N3C(=O)C=CC3=O)c2)sc1-c1cc(F)cc(OC(C)C)c1,KJHZUJDTHJBRFK-UHFFFAOYSA-N
rxn:5:195450:229015:225656,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1ccsc1C(C)C,GSFPWQKSQLLPLM-UHFFFAOYSA-N
rxn:5:198443:227034:227653,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(-c4cscn4)c3)c12,GSUCFQOQSCUANR-UHFFFAOYSA-N
rxn:5:198444:228127:227639,COc1cccc(C#N)c1-c1coc2nccc(-c3cn(-c4cccs4)nc3C)c12,PXJSHGSVHWPBMS-UHFFFAOYSA-N
rxn:5:198443:226422:226821,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccc(-c5cscn5)nc4F)c23)c1,RVAUMPFBEMPFKK-UHFFFAOYSA-N
rxn:5:195450:227034:227495,CCN(C)c1cc(-c2nccc(C(C)=O)c2-c2c(C#N)cccc2C2CC2)c(F)cn1,VGHOUHOEQYDOHO-UHFFFAOYSA-N
rxn:5:195450:229015:225640,CC(=O)c1ccnc(-c2ccnc(N3CCCCC3C)c2)c1-c1ccsc1C(C)C,CPWOWROOIKVBNH-UHFFFAOYSA-N
rxn:5:198245:228435:227425,CSc1ccc(F)c(F)c1-c1c(-c2cccc(-c3cncs3)c2)ccnc1C,NWOMTVDUPCSSDO-UHFFFAOYSA-N
rxn:5:198443:228234:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3c(C4CC4)ccnc3F)c12,PABHHENTZPWTAO-UHFFFAOYSA-N
rxn:5:198443:227034:229244,Cc1nccc(-c2ccnc3scc(-c4c(C#N)cccc4C4CC4)c23)n1,HFYNAIAXRHYCAG-UHFFFAOYSA-N
rxn:5:198443:226422:227728,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cnc(-c5nccs5)nc4)c23)c1,DWQSJYKYKDWWIB-UHFFFAOYSA-N
rxn:5:198444:228160:227732,CCOc1cccc(F)c1-c1coc2nccc(-c3cn(-c4cncs4)nc3C)c12,FJZUPWQMUQNJTO-UHFFFAOYSA-N
rxn:5:198443:226422:227731,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cnc(-c5cscn5)nc4)c23)c1,QAWOXBNHHWJGNQ-UHFFFAOYSA-N
rxn:5:198443:226422:227633,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4ccc(-c5ncccn5)s4)c23)c1,FXGJUDAJUXFHCX-UHFFFAOYSA-N
rxn:5:198443:227082:229335,c1ccc(N2CCCC2)c(-c2csc3nccc(-c4cscn4)c23)c1,WRWQWGMHYLMATF-UHFFFAOYSA-N
rxn:5:198443:227732:228160,CCOc1cccc(F)c1-c1ccnc2scc(-c3cn(-c4cncs4)nc3C)c12,SMSUMTAHJKHTJK-UHFFFAOYSA-N
rxn:5:198443:225652:227034,CC1CCCN(c2cncc(-c3csc4nccc(-c5c(C#N)cccc5C5CC5)c34)c2)C1,IYRFQXMKVZUGFY-UHFFFAOYSA-N
rxn:5:198245:227034:222995,Cc1nccc(-c2cccc(N3CCCC(O)C3)c2)c1-c1c(C#N)cccc1C1CC1,NYJDYITXPPYSJN-UHFFFAOYSA-N
rxn:5:198248:228464:227034,Cc1nccc(-c2cncc(OC(F)F)c2)c1-c1c(C#N)cccc1C1CC1,OUGDNUUWXRTHPQ-UHFFFAOYSA-N
rxn:5:198443:227729:228170,CCOc1ccc(F)cc1-c1ccnc2scc(-c3cn(-c4cscn4)nc3C)c12,LFXFZWMBFWJYOV-UHFFFAOYSA-N
rxn:5:198245:229239:226379,CSc1ccsc1-c1c(-c2ccnc(-c3cccnc3)c2)ccnc1C,JWICLKHUHFFKDN-UHFFFAOYSA-N
rxn:5:195450:227036:226440,CC(=O)c1ccnc(-c2cc(F)nc(C3CCCC3)c2)c1-c1cc(C2CC2)ccc1C#N,QVNKKAKFSPPSEQ-UHFFFAOYSA-N
rxn:3:49156:35065:84979,COCC(C(=O)N[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2cccs2)nn1,JEDKCTKXRZSNTF-DYGXEHEDSA-N
rxn:3:62154:38932:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cc(C#N)ccn2)nn1,FPGPZWZZVWFWBN-UWDRPVAMSA-N
rxn:3:59446:38205:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(C)cn3)nn2)C1,NTZSGOPJHVGAJZ-AQKCPNOMSA-N
rxn:3:49156:31441:75114,COCC(C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3nsnc23)nn1,XUMMJWURXKZNDG-UHFFFAOYSA-N
rxn:3:60582:3016:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cn(C)nn2)nn1,ILVJGMCGGVFJGW-NRCYXERYSA-N
rxn:3:60582:32384:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ccc(F)nn2)nn1,YVSBOYZIXDUBQR-QGZVFWFLSA-N
rxn:3:40556:24164:86734,Cn1ccc(-c2cn(CC=Cc3cccnc3C(=O)NC3(CC4CCCC4)CC3)nn2)n1,BLMKHMANLIKFGX-UHFFFAOYSA-N
rxn:3:62284:38974:115342,CC(C)C[C@@H](C(=O)NCC1CCCCC(F)(F)C1)n1cc(-c2cscn2)nn1,HWQHZVVNABQPDS-JRZJBTRGSA-N
rxn:3:59969:14753:129152,CCOc1ccc(C(CC)NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(F)n(C)n5)nn4)[C@@H]2C3)cc1C(C)(C)C,APVDFIVTISJCPY-ZXTXXPRDSA-N
rxn:3:59937:30333:100503,CCCn1ccc(-c2cn(C3CCC4(C(=O)NC5(C(C)CC6C7CC8CC(C7)CC6C8)CC5)CC34)nn2)n1,JWWVTPOJMKBVIE-UHFFFAOYSA-N
rxn:3:62154:38325:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc(C#N)c2)nn1,MOLXFWVBMGMYGC-WHOPVJPYSA-N
rxn:3:40562:24164:86734,Cn1ccc(-c2cn(CC=Cc3ccnc(C(=O)NC4(CC5CCCC5)CC4)c3)nn2)n1,IPMCSJLHZAYCFZ-UHFFFAOYSA-N
rxn:3:62154:6356:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2nccc3sccc23)nn1,TYEZALYSJHFWOZ-UWDRPVAMSA-N
rxn:3:61929:31441:69103,C[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cccc3nsnc23)nn1,RUNFXXCZAKHDDR-BHTBLZRRSA-N
rxn:3:49156:35065:75807,COCC(C(=O)NC1CC12CCC(C)(C)CC2)n1cc(-c2cccs2)nn1,NRFPVOQULBNQOH-UHFFFAOYSA-N
rxn:3:61929:6356:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2nccc3sccc23)nn1,TYEZALYSJHFWOZ-IKTOKKHDSA-N
rxn:3:48016:39443:120874,O=C(NCC1CC2(C1)C(F)(F)C21CCC1)C(c1csc2ccccc12)n1cc(-c2ccns2)nn1,NGWZWMJGKDHDPM-UHFFFAOYSA-N
rxn:3:60580:24164:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ccn(C)n2)nn1,JCDWFYXYCFAVSS-SFHVURJKSA-N
rxn:3:59969:1299:100064,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C(C)C)C[C@@H]34)nn2)nn1C,ZCBRENPRLFVZTJ-NBUFEZRTSA-N
rxn:3:61930:24882:103072,CSCC[C@H](C(=O)NCC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ccccn2)nn1,VUSJVQWVVPNOEN-QGZVFWFLSA-N
rxn:3:60580:3016:95021,C=CC[C@@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2cn(C)nn2)nn1,NDDIPHPEMBCOPQ-FUBQLUNQSA-N
rxn:3:43162:1156:91690,CCn1ccnc1-c1cn(CC#Cc2ccc(F)c(CC(=O)NCC(CC(C)C)c3c(C)cc(C)cc3C)c2)nn1,WGEXIEGPUBOSSN-UHFFFAOYSA-N
rxn:3:60580:38843:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccsc2)nn1,QNRHOKBVUVRHSM-DIPZFXNXSA-N
rxn:3:60582:38560:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccc(C#N)cn2)nn1,ZBXDBUWTHYGTAN-AKBKLOHPSA-N
rxn:3:60580:38560:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccc(C#N)cn2)nn1,ZBXDBUWTHYGTAN-RVVARTGISA-N
rxn:3:43162:38327:85753,Cc1cnc(-c2cn(CC#Cc3ccc(F)c(CC(=O)NCC(CC4C5CC6CC(C5)CC4C6)C4CC4)c3)nn2)cn1,MBEQXXGHCAMLCN-UHFFFAOYSA-N
rxn:3:60580:826:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ncccc2F)nn1,XDHIMCNXAUBLJY-MHLNYNPLSA-N
rxn:3:59897:31441:115843,O=C(NC1CC2CC1C1CCCC21)c1cccc(Cn2cc(-c3cccc4nsnc34)nn2)n1,JOIHQIANVMSILX-UHFFFAOYSA-N
rxn:3:60580:14753:69103,C=CC[C@@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cc(F)n(C)n2)nn1,BDTZLMWPGLLZKQ-VLVBFLKRSA-N
rxn:3:61929:38156:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccccc2C#N)nn1,GYRGMFCMAOHWFQ-MBNXQYTJSA-N
rxn:3:62154:38283:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccnc3ccccc23)nn1,RIQXUCHFXNUDFU-AOJMWLPWSA-N
rxn:3:60054:9202:108302,Cc1cccc(-c2cn(CC34CC(C(=O)N[C@H](c5ccc(OC(C)(C)C)cc5)C5CC5)(C3)C4)nn2)n1,WWXUADQIUAVMQU-ZBOYTDAMSA-N
rxn:3:43162:39005:136621,CCC(CC1C2CC3CC(C2)CC1C3)C1(NC(=O)Cc2cc(C#CCn3cc(-c4cnccn4)nn3)ccc2F)CC1,WJKQEBYOHDMSQK-UHFFFAOYSA-N
rxn:3:40856:7805:122523,O=C(NC1(CC2CCC2)CCC(F)(F)CC1)C1(n2cc(-c3csc(CF)n3)nn2)CC1,DFXPFTPABQLPQY-UHFFFAOYSA-N
rxn:3:60582:23206:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ncn(C)n2)nn1,AYDCJTKCLRZJCU-MRXNPFEDSA-N
rxn:3:62154:31555:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csc3ncccc23)nn1,NOFZMPCUIAJVJW-UWDRPVAMSA-N
rxn:3:60582:32082:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cnn(C)n2)nn1,OSDSTUQYOGIUFJ-QGZVFWFLSA-N
rxn:1:44244:8789,Clc1cc(Cl)c(Cl)c(C#CCCn2cc(CCBr)nn2)c1,PRWVYKRYBHQKDB-UHFFFAOYSA-N
rxn:1:48823:32421,OC(CCn1cc(-c2ncc(Br)[nH]2)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,ITPDLSMGFUXNFV-UHFFFAOYSA-N
rxn:1:59609:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Cl)cc3)nn2)C1,KOZBDKWVVHWKFM-UHFFFAOYSA-N
rxn:1:56997:29052,CC1(C)OB(C(F)=CCCc2cn(CCCc3cscn3)nn2)OC1(C)C,RDOLQKZGKXYAKV-UHFFFAOYSA-N
rxn:1:41656:751,Cc1cc(C(C)(O)c2cn(CC=Cc3cc(F)c(Cl)cc3Cl)nn2)no1,GMSWFNFNDZGVOV-UHFFFAOYSA-N
rxn:1:61813:29086,CC1(C)OB(C(F)=Cc2cn(Cc3cn(-c4ncc(Br)cc4Cl)nn3)nc2-c2ccsc2)OC1(C)C,SNNLTBVRMUJLSA-UHFFFAOYSA-N
rxn:1:59601:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3cccc(F)c3)nn2)C1,IZXCKTOHEYJDTE-UHFFFAOYSA-N
rxn:1:40255:27739,CC1(C)OB(c2ccnc(-c3cn(CC=Cc4cc(Cl)cc(Cl)c4Cl)nn3)c2)OC1(C)C,CELXVRIAKRKOMS-UHFFFAOYSA-N
rxn:1:43662:39730,CCOc1cn(CC#Cc2cc(Cl)cc(Br)c2)nn1,VOHYNKWUWTYOGK-UHFFFAOYSA-N
rxn:1:42388:23379,SCCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,GDIUPVVISBWNQY-UHFFFAOYSA-N
rxn:1:62314:9806,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(COc4c(Cl)cc(C=NO)cc4Cl)nn3)O[C@H]1C2,ROSDUXZSBYTSPK-KHWRTGQGSA-N
rxn:1:62314:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)C1,CCUCVLNHCJAEJE-YTTDKPIKSA-N
rxn:1:57592:37886,Cn1c(Br)cnc1-c1cn(CCCc2cc(Cl)c(F)c(Cl)c2)nn1,PWTJRFQGBYRRLO-UHFFFAOYSA-N
rxn:1:46977:37886,Cn1c(Br)cnc1-c1cn(CC(O)C(O)c2ccc(Cl)cc2Cl)nn1,JBBSAMXSGMVTEQ-UHFFFAOYSA-N
rxn:1:62314:380,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4c[nH]nc4CO)nn3)O[C@H]1C2,WYKASGWIJLUWFG-GVIAOTSRSA-N
rxn:1:57591:37886,Cn1c(Br)cnc1-c1cn(CCCc2cc(Cl)c(Cl)c(Cl)c2)nn1,JGYDFISWLNCOPF-UHFFFAOYSA-N
rxn:1:47232:37886,Cn1c(Br)cnc1-c1cn(CC(O)C(O)c2cc(Cl)cc(Cl)c2Cl)nn1,ORLKWWWMPJDRFJ-UHFFFAOYSA-N
rxn:1:57592:7264,Cn1cc(Br)nc1-c1cn(CCCc2cc(Cl)c(F)c(Cl)c2)nn1,DJRHZCNKQHGOES-UHFFFAOYSA-N
rxn:1:61837:23792,CC1(C)OB(c2cnn(C3(c4cn(-c5cncc(Cl)n5)nn4)CCCC3)c2)OC1(C)C,KKPDPFODZHRSDZ-UHFFFAOYSA-N
rxn:1:42378:39748,OCC=Cc1cn(CC#Cc2c(Cl)cc(F)cc2Cl)nn1,BTZOMORPVOPPDW-UHFFFAOYSA-N
rxn:1:62314:909,CC1CC(C)(C)CC(O)(c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)C1,HWVVIYVJJAYWHS-JRUQAEQCSA-N
rxn:1:42388:37886,Cn1c(Br)cnc1-c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,MWIXFZPLERAODB-UHFFFAOYSA-N
rxn:1:62314:123,Cc1nc(Cl)c(N)c(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1,LNRFHFJKGBUITQ-HYMLDIIXSA-N
rxn:1:49900:27742,CC1(C)OB(c2cccnc2-c2cn(CC3C(c4cc(N)cnc4Cl)C3(F)F)nn2)OC1(C)C,VMOJDBBLJQBKDN-UHFFFAOYSA-N
rxn:1:62314:6387,Cc1nsc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1,OBTGNCXVTBASSV-RIOWQMLZSA-N
rxn:1:44242:2180,CSCC(N)c1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,VOOFREWVTVBCDN-UHFFFAOYSA-N
rxn:1:42379:8653,CC1(C)OCCOC1c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,SKNZJMYXPCCAOM-UHFFFAOYSA-N
rxn:1:55798:24037,Cc1c(N)ccc(C2CC2Cn2cc(-c3ccnc(Cl)c3Cl)nn2)c1Cl,LZARIKHCQYWCOW-UHFFFAOYSA-N
rxn:1:41656:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3cc(F)c(Cl)cc3Cl)nn2)no1,GMSWFNFNDZGVOV-KRWDZBQOSA-N
rxn:1:55533:31878,CC1(C)OB(Cc2cn(CC3CC3c3cc(Cl)cc(Cl)c3Cl)nn2)OC1(C)C,WIHBXGHRVMCSLA-UHFFFAOYSA-N
rxn:1:44242:31857,COC[C@H](N)c1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,GQABTOANLSEOMW-AWEZNQCLSA-N
rxn:1:62314:122,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4ncnc(Cl)c4N)nn3)O[C@H]1C2,KHNXIZUFZRVHMQ-CSDUJDPSSA-N
rxn:1:62314:31055,Cc1cnc(N)c(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)n1,IZZKVNIGYPVETF-DXJUNKDGSA-N
rxn:1:54062:5980,Nc1nc(N)nc(-c2cn(CCC3C(c4cc(Cl)cc(Cl)c4O)C3(F)F)nn2)n1,KWKSUPROSGXALF-UHFFFAOYSA-N
rxn:1:57591:7264,Cn1cc(Br)nc1-c1cn(CCCc2cc(Cl)c(Cl)c(Cl)c2)nn1,PILPMKCWTYYBDR-UHFFFAOYSA-N
rxn:1:57573:7264,Cn1cc(Br)nc1-c1cn(CCCc2cc(Cl)cc(Cl)c2Cl)nn1,SLOOIRUIYHVSJD-UHFFFAOYSA-N
rxn:1:62314:103,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4sc5ccncc5c4N)nn3)O[C@H]1C2,YMDSAZWTXMTQGB-BADJSDTFSA-N
rxn:1:42377:7828,F[B-](F)(F)COCc1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,XEVJYNMAESWFSP-UHFFFAOYSA-N
rxn:1:57566:7264,Cn1cc(Br)nc1-c1cn(CCCc2cc(Cl)c(Cl)cc2Cl)nn1,JUZAIKLLJBCWFD-UHFFFAOYSA-N
rxn:1:55796:24037,Cc1cc(C2CC2Cn2cc(-c3ccnc(Cl)c3Cl)nn2)c(Cl)cc1N,PDBKAUJBYOQRAO-UHFFFAOYSA-N
rxn:2:161880:138598,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(CC)c2nccs2)n1,RVBHLNDXEHKTDO-UHFFFAOYSA-N
rxn:2:159344:92855,Cc1ccnc2c(C(C)Nc3cnn(-c4ccncc4C4CC4)c3C3CC3)c[nH]c12,UQQNAVKLPOMGQE-UHFFFAOYSA-N
rxn:2:168156:147513,CCOc1cnccc1-n1ncc(NC(C)c2ccc(-c3c[nH]c4ccncc34)s2)c1C1CC1,VVNNOHXKOKFNKP-UHFFFAOYSA-N
rxn:2:160079:160722,COc1cnccc1-n1ncc(NC(C)c2sccc2-c2cccc3[nH]ncc23)c1C1CCC1,RICXXMCPPQXUBL-UHFFFAOYSA-N
rxn:2:159344:155498,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1nccc2[nH]ncc12,CZENHEIXDPMCSA-UHFFFAOYSA-N
rxn:2:158472:152915,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1cc2cnccc2[nH]c1=O,XVWVROOGEQMJPE-UHFFFAOYSA-N
rxn:2:162180:136306,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cncc3cn[nH]c23)n1,QQRMHBXPXRWPBG-UHFFFAOYSA-N
rxn:2:166627:111389,Cc1cc(C)nc(-n2nc(C)c(C(C)C)c2NC(c2cnn[nH]2)C2CC2)c1,WCHZANNYHITYMX-UHFFFAOYSA-N
rxn:2:151276:126746,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nccnc2C)n1,CBUBBKAQDCCDTA-UHFFFAOYSA-N
rxn:2:168156:157444,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2cc3nccc(=O)n3[nH]2)c1C1CC1,IFHWKIBAVAISPU-UHFFFAOYSA-N
rxn:2:159344:82933,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1ccc(-c2cnccn2)s1,JBRGMKNJKKANIC-UHFFFAOYSA-N
rxn:2:153035:138663,CC(C)c1c(NC(C)c2n[nH]c3ncccc23)cnn1-c1cnccc1C1CC1,QSJCQIOHMCEYKO-UHFFFAOYSA-N
rxn:2:159344:72195,Cc1cc(C)c(C(C)Nc2cnn(-c3ccncc3C3CC3)c2C2CC2)c(=O)[nH]1,XIJHCLBOAAXAOO-UHFFFAOYSA-N
rxn:2:159344:111354,COc1ccc2[nH]nnc2c1C(C)Nc1cnn(-c2ccncc2C2CC2)c1C1CC1,NTSGCXZDUXARPJ-UHFFFAOYSA-N
rxn:2:159344:71395,Cc1nccc2c(C(C)Nc3cnn(-c4ccncc4C4CC4)c3C3CC3)c[nH]c12,OGCHXHIWQDVXRG-UHFFFAOYSA-N
rxn:2:162945:152915,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1CC,CGERBRDSJFYVPI-UHFFFAOYSA-N
rxn:2:147429:158620,Cc1cnccc1-n1ncc(NC(C)c2sccc2-c2cccn3cnnc23)c1C1CCC1,ANRDIVHAQPOZEH-UHFFFAOYSA-N
rxn:2:153628:155498,COc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1C(C)C,MUOIFZCHMLDVDV-UHFFFAOYSA-N
rxn:2:168156:149451,CCOc1cnccc1-n1ncc(NC(C)c2ccc(-c3cncc4[nH]ncc34)s2)c1C1CC1,DXZORNVMHAUZNG-UHFFFAOYSA-N
rxn:2:143752:99483,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2c[nH]c3nccnc23)c1,SZARFBRWQVQUEG-UHFFFAOYSA-N
rxn:2:151276:84000,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nc(-c3cccs3)c[nH]2)n1,AVAHEXCNGICODI-UHFFFAOYSA-N
rxn:2:168156:162543,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2cccc3c(=O)[nH][nH]c23)c1C1CC1,QJBWYHNOCUMXAD-UHFFFAOYSA-N
rxn:2:149908:82371,CCc1cccc(-n2nc3c(c2NC(C)c2ncc(-c4ccc[nH]4)[nH]2)C(C)CC3)n1,SPMKOCYSEYGAIL-UHFFFAOYSA-N
rxn:2:168156:156679,CCOc1cnccc1-n1ncc(NC(C)c2ccc(-c3cccc4[nH]ncc34)s2)c1C1CC1,GGTPCLXRFPXCMJ-UHFFFAOYSA-N
rxn:2:147277:152915,Cc1cnc(-n2nc3c(c2NC(C)c2cc4cnccc4[nH]c2=O)C(C)CC3)c(C)c1,NKLBMYNOZKKBBE-UHFFFAOYSA-N
rxn:2:153928:155498,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1CC,KDMBEWMVGMFJSV-UHFFFAOYSA-N
rxn:2:160079:155498,COc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1C1CCC1,MXSRGMQJUVXKSV-UHFFFAOYSA-N
rxn:2:142891:152915,Cc1cnc(-n2nc(C)c(C3CC3)c2NC(C)c2cc3cnccc3[nH]c2=O)cc1C,YPNFCJRDORZFAV-UHFFFAOYSA-N
rxn:2:159344:162055,COc1cc(-c2ccn3ncnc3c2)cnc1C(C)Nc1cnn(-c2ccncc2C2CC2)c1C1CC1,KGBDPZVRHXMDLC-UHFFFAOYSA-N
rxn:2:145889:99483,CCc1c(C)nn(-c2cnc(C)c(C)c2)c1NC(C)c1c[nH]c2nccnc12,JTHDYMQEJOVABW-UHFFFAOYSA-N
rxn:2:137571:152915,CCc1c(C(C)C)nn(-c2ccccn2)c1NC(C)c1cc2cnccc2[nH]c1=O,WQTIIRBYAZRCJF-UHFFFAOYSA-N
rxn:2:163605:152915,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2cc3cnccc3[nH]c2=O)c1,HTHSBCKXWRRSJL-UHFFFAOYSA-N
rxn:2:159381:152915,Cc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2cc3cnccc3[nH]c2=O)nc1,LMPSORDUSWCHQG-UHFFFAOYSA-N
rxn:2:160079:157444,COc1cnccc1-n1ncc(NC(C)c2sccc2-c2cc3nccc(=O)n3[nH]2)c1C1CCC1,VTCATZPEYRLZFT-UHFFFAOYSA-N
rxn:2:166047:111389,CCc1cccc(-n2nc(CC)c(CC)c2NC(c2cnn[nH]2)C2CC2)n1,BCHRJFIVWSITEL-UHFFFAOYSA-N
rxn:2:142766:111389,CCc1c(C)nn(-c2cccc(C(C)C)n2)c1NC(c1cnn[nH]1)C1CC1,KVHSPKIXXDSSIH-UHFFFAOYSA-N
rxn:2:159235:114288,CCC(Nc1c(C(C)C)c(C)nn1-c1nccc(C)c1C)c1ncnn1C,BOABJEBBKRMTLP-UHFFFAOYSA-N
rxn:2:144007:152915,CCc1ccnc(-n2nc3c(c2NC(C)c2cc4cnccc4[nH]c2=O)C(C)CC3)c1,JLOZKZKMRVXXLD-UHFFFAOYSA-N
rxn:2:134959:152915,CCCc1c(CC)nn(-c2ccccn2)c1NC(C)c1cc2cnccc2[nH]c1=O,JHGIBGKJXLQYAV-UHFFFAOYSA-N
rxn:2:153693:90942,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccc3nn[nH]c3c2)n1,SJDMQFKEJIWQQJ-UHFFFAOYSA-N
rxn:2:159344:166601,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1ccc2nccn2n1,IYDKLXPAEIHUIV-UHFFFAOYSA-N
rxn:2:168156:160081,CCOc1cnccc1-n1ncc(NC(C)c2cn(C)c3nccc(C4CC4)c23)c1C1CC1,DGTRRCTUFGGWRE-UHFFFAOYSA-N
rxn:2:149908:98062,CCc1cccc(-n2nc3c(c2NC(C)c2cc(C)ccn2)C(C)CC3)n1,QFETVVNLMLMICC-UHFFFAOYSA-N
rxn:2:165596:131279,Cc1ccnc(-n2nc(C)c(C3(C)CC3)c2NC(C)c2cnc(-c3cc[nH]c3)s2)c1,XMYQRIBCPWYTKO-UHFFFAOYSA-N
rxn:2:161880:80441,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2csc(C)n2)n1,DKOCLEQGLIRCAU-UHFFFAOYSA-N
rxn:2:79769:151817,Cc1nc2cccc(C(Nc3nonc3-c3ccccn3)C3CC3)c2n1C(C)C,SIQQZQWALZRAOQ-UHFFFAOYSA-N
rxn:2:159344:166793,Cc1ccc(-c2ccsc2C(C)Nc2cnn(-c3ccncc3C3CC3)c2C2CC2)c2cn[nH]c12,BIEVLIOLCMRMAW-UHFFFAOYSA-N
rxn:2:162180:104936,CCc1cccc(-n2nc(C)c(C3CC3)c2NC2c3[nH]ncc3CCC2C)n1,AKABQMVVUHBJSR-UHFFFAOYSA-N
rxn:2:147195:111389,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(c2cnn[nH]2)C2CC2)c1,MOLAEODACNFNKN-UHFFFAOYSA-N
rxn:2:147561:152915,CCc1ccc(-n2nc3c(c2NC(C)c2cc4cnccc4[nH]c2=O)C(C)CC3)nc1,ONCYVHASTFJNKG-UHFFFAOYSA-N
rxn:2:158563:165421,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2cc3ncccc3[nH]c2=O)c1CC,FGAZTRJWJYULLF-UHFFFAOYSA-N
rxn:2:161880:99165,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)n1,VNPHNYXYYORSGC-UHFFFAOYSA-N
rxn:2:147760:152915,CC(C)c1c(C2CC2)nn(-c2ccccn2)c1NC(C)c1cc2cnccc2[nH]c1=O,DWLRZQQGFZNGBX-UHFFFAOYSA-N
rxn:2:85545:164917,CC(C)C(Nc1ccnn1-c1cc(C2CC2)ccn1)c1cccc2ncn(C3CC3)c12,XNPPMRDSWMZFHU-UHFFFAOYSA-N
rxn:2:163464:75433,Cc1nn(-c2ccccn2)c(NC(C)c2cncc3nccnc23)c1C1(C)CC1,RRUAMSLQPXHYTC-UHFFFAOYSA-N
rxn:2:159381:165421,Cc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2cc3ncccc3[nH]c2=O)nc1,ULXJGJBTPQNPMK-UHFFFAOYSA-N
rxn:2:159344:98880,Cc1c(C(C)Nc2cnn(-c3ccncc3C3CC3)c2C2CC2)ccc2nccn12,IDJAGQOONYYKIM-UHFFFAOYSA-N
rxn:2:168156:170743,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3ccsc23)c1C1CC1,MXXDTNRWOMBLAW-UHFFFAOYSA-N
rxn:2:166872:165421,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2cc3ncccc3[nH]c2=O)c1C1CC1,LYTFXCDAWFCSOX-UHFFFAOYSA-N
rxn:2:165651:155498,CCCc1c(NC(C)c2sccc2-c2nccc3[nH]ncc23)cnn1-c1ccncc1OC,XNCIYWUBGLQZLH-UHFFFAOYSA-N
rxn:2:168156:168636,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2cnccc2C)c1C1CC1,XFPCUSKDKUFSLJ-UHFFFAOYSA-N
rxn:2:145724:155498,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1C1CC1,LTMIKTJKYOVLGL-UHFFFAOYSA-N
rxn:2:151083:164078,Cc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2ccc(-c3ccccn3)[nH]c2=O)nc1,WFSZXQSCADODHK-UHFFFAOYSA-N
rxn:2:151276:106694,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cc(C)cn3ncnc23)n1,ALNZXIOSIGGCLW-UHFFFAOYSA-N
rxn:2:69091:164917,CC(C)C(Nc1cc(-c2nccn2C)no1)c1cccc2ncn(C3CC3)c12,RYFLCIYXOPPOPV-UHFFFAOYSA-N
rxn:2:166091:155498,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1C(C)C,WGEQRFQSSDPZIS-UHFFFAOYSA-N
rxn:2:143752:152915,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cc3cnccc3[nH]c2=O)c1,IBBPJPJSJHHMTJ-UHFFFAOYSA-N
rxn:2:156677:136306,CC(C)c1cnccc1-n1cc(NC(C)c2cncc3cn[nH]c23)c(C2CC2)n1,HBXGSPWQFSMMCQ-UHFFFAOYSA-N
rxn:2:159344:166877,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1n[nH]c(=O)c2ncccc12,BOUTYAVQHMCQBT-UHFFFAOYSA-N
rxn:5:198444:229203:227443,CCc1ccsc1-c1coc2nccc(-c3cncc(-c4ccsc4)c3)c12,SRTCYPOZFROMAN-UHFFFAOYSA-N
rxn:5:198405:228435:227730,CSc1ccc(F)c(F)c1-c1coc2ccnc(-c3cn(-c4nccs4)nc3C)c12,IZRAMTSWLMJXEW-UHFFFAOYSA-N
rxn:5:198245:228623:225803,Cc1nccc(-c2ccnc(OC3CCOCC3)c2)c1-c1sccc1C1CCC1,SIRRZNRZDZGXKR-UHFFFAOYSA-N
rxn:5:198444:226366:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2occ(-c3ccnc(N4CCCCC4)c3)c12,OYUUMCGTKDGLHF-UHFFFAOYSA-N
rxn:5:195450:229012:225636,CC(=O)c1ccnc(-c2ccnc(N3CCC(C)CC3)c2)c1-c1sccc1C(C)C,YOSHNMXFQIUODH-UHFFFAOYSA-N
rxn:5:195451:225462:228623,CC(=O)c1ccnc(-c2cccc(N3CCC(C)CC3)c2)c1-c1sccc1C1CCC1,KKRASGQDPWZKFA-UHFFFAOYSA-N
rxn:5:198248:226398:226601,Cc1nccc(-c2cccc(-n3ccnc3C)c2)c1-c1c(OC(C)C)ccc(F)c1F,UWYUWWPLBVEJNR-UHFFFAOYSA-N
rxn:5:195450:227034:228925,CSc1cnc(F)c(-c2nccc(C(C)=O)c2-c2c(C#N)cccc2C2CC2)c1,WEYVTRUOFVQBAI-UHFFFAOYSA-N
rxn:5:198248:223232:226601,Cc1nccc(-c2cccc(-c3cc[nH]n3)c2)c1-c1c(OC(C)C)ccc(F)c1F,TYVCMKNFYPHUOK-UHFFFAOYSA-N
rxn:5:198245:229013:227653,Cc1nccc(-c2cncc(-c3cscn3)c2)c1-c1sccc1C1CC1,XGWMGUFWROSAAN-UHFFFAOYSA-N
rxn:5:195450:229239:227647,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1ccnc(-c2cscn2)c1,IPHUFXNXMZCJEB-UHFFFAOYSA-N
rxn:5:195451:227313:227034,CCC(C)c1cc(-c2nccc(C(C)=O)c2-c2c(C#N)cccc2C2CC2)c(F)cn1,YMSIQBPFICNRGG-UHFFFAOYSA-N
rxn:5:198443:227034:227648,N#Cc1cccc(C2CC2)c1-c1csc2nccc(-c3ccnc(-c4cncs4)c3)c12,RCDGXKKLKIJERM-UHFFFAOYSA-N
rxn:5:198443:228020:227647,Fc1cccc(C2CC2)c1-c1csc2nccc(-c3ccnc(-c4cscn4)c3)c12,JTBDFKOZQBBARJ-UHFFFAOYSA-N
rxn:5:198443:228170:227732,CCOc1ccc(F)cc1-c1csc2nccc(-c3cn(-c4cncs4)nc3C)c12,OYYUGZNPQMLBII-UHFFFAOYSA-N
rxn:5:195451:229273:229239,COc1ncsc1-c1nccc(C(C)=O)c1-c1sccc1SC,LPXIQFMBLAIRSM-UHFFFAOYSA-N
rxn:5:198443:227056:227392,COc1cccc(C2CC2)c1-c1csc2nccc(-c3cncc(-n4cccc4)c3)c12,SGGSGDLARZIDMK-UHFFFAOYSA-N
rxn:5:198443:227839:228384,Cc1cccc(C2CC2)c1-c1csc2nccc(-c3ccc(-c4nccs4)s3)c12,MVVWTIYEWXVEOG-UHFFFAOYSA-N
rxn:5:198248:227621:229239,CSc1ccsc1-c1c(-c2ccc(-n3ccnc3C)s2)ccnc1C,VQXZIQJADYZTAB-UHFFFAOYSA-N
rxn:5:198248:225939:227034,Cc1nccc(-c2cnc(C(F)(F)F)c(C(C)C)c2)c1-c1c(C#N)cccc1C1CC1,ZGNZSMBZNQICAG-UHFFFAOYSA-N
rxn:5:198248:225851:229239,CSc1ccsc1-c1c(-c2cc(F)cc(-n3ccnc3C)c2)ccnc1C,MVDVVGIIVJNESS-UHFFFAOYSA-N
rxn:5:198443:228386:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3scc(-c4cc(-c5nccs5)cs4)c23)c1,KHZUCFUIGDYCPR-UHFFFAOYSA-N
rxn:5:198443:226680:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cc(-n4cccc4)ncc3F)c12,ICWHUVLBOTZPSX-UHFFFAOYSA-N
rxn:5:198245:229015:225652,Cc1nccc(-c2cncc(N3CCCC(C)C3)c2)c1-c1ccsc1C(C)C,VGXIZUWCFHCPSD-UHFFFAOYSA-N
rxn:5:198444:227056:227392,COc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(-n4cccc4)c3)c12,LRVSRNADHNCATH-UHFFFAOYSA-N
rxn:5:198248:223141:227034,Cc1nccc(-c2cncc(C3CCNCC3)c2)c1-c1c(C#N)cccc1C1CC1,CIVRBJDRVXQWHR-UHFFFAOYSA-N
rxn:5:198443:228261:227729,CSc1ccc(F)c(C)c1-c1csc2nccc(-c3cn(-c4cscn4)nc3C)c12,PYTQIHPJRTYIGX-UHFFFAOYSA-N
rxn:5:198444:229337:226422,Fc1ccc(N2CCCC2)c(-c2ccnc3occ(-c4cnco4)c23)c1,DRWSEWCYSDVWLT-UHFFFAOYSA-N
rxn:5:198444:226424:227034,CC1CCCN(c2csc(-c3coc4nccc(-c5c(C#N)cccc5C5CC5)c34)c2)C1,AZZUZARINWOVKG-UHFFFAOYSA-N
rxn:5:198444:226645:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2occ(-c3ccnc(N4CCOCC4)c3)c12,XKHKYTJTDCJMQE-UHFFFAOYSA-N
rxn:5:198245:227056:226398,COc1cccc(C2CC2)c1-c1c(-c2cccc(-n3ccnc3C)c2)ccnc1C,BTSFHKKKSIVYOV-UHFFFAOYSA-N
rxn:5:198248:225655:228615,CSc1ccc(C)cc1-c1c(-c2cncc(N3CCC(C)CC3)c2)ccnc1C,ZVULDOLDDZOGSF-UHFFFAOYSA-N
rxn:5:195451:225455:228623,CC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2C)c1-c1sccc1C1CCC1,DXROVFHHYMLYGG-UHFFFAOYSA-N
rxn:5:195451:223464:226601,CC(=O)c1ccnc(-c2cc[nH]c2)c1-c1c(OC(C)C)ccc(F)c1F,ZFQIQLVUZFDGMD-UHFFFAOYSA-N
rxn:5:198443:228330:227034,CCOc1cc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)cnc1F,SATAFQCRLMQTDG-UHFFFAOYSA-N
rxn:5:198443:228261:227732,CSc1ccc(F)c(C)c1-c1csc2nccc(-c3cn(-c4cncs4)nc3C)c12,JKWRTAQXFMSLCZ-UHFFFAOYSA-N
rxn:2:152339:131279,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2cnc(-c3cc[nH]c3)s2)c1,ZCVIKQSXKJZZEQ-UHFFFAOYSA-N
rxn:2:151276:83895,CCc1cccc(-n2nc(C)c(CC)c2NC(CC)c2cnn(C)c2)n1,HTKARWISWUUCNV-UHFFFAOYSA-N
rxn:2:149908:134725,CCc1cccc(-n2nc3c(c2NC(C)c2nn(C)c4ccncc24)C(C)CC3)n1,MHEPYJBUZNGOLZ-UHFFFAOYSA-N
rxn:2:168156:160722,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2cccc3[nH]ncc23)c1C1CC1,SIKYUMLWYJEXNG-UHFFFAOYSA-N
rxn:2:162180:137069,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2ccc3ncsc3n2)n1,NOWUMIKCPPTLTP-UHFFFAOYSA-N
rxn:2:147195:76375,CCc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2nc(-c3ccc[nH]3)cs2)c1,MEZPXOZQXBJVMT-UHFFFAOYSA-N
rxn:2:168156:156781,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2c[nH]c3cnccc23)c1C1CC1,WNJABCZDMHQCKS-UHFFFAOYSA-N
rxn:2:144281:114288,CCc1nn(-c2ccccn2)c(NC(CC)c2ncnn2C)c1C1(C)CC1,YCLZQKRCVAMMMH-UHFFFAOYSA-N
rxn:2:145724:157444,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2cc3nccc(=O)n3[nH]2)c1C1CC1,ADCWXKTWNZAURY-UHFFFAOYSA-N
rxn:2:159344:162543,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1cccc2c(=O)[nH][nH]c12,SWLNPSAHYOLMDK-UHFFFAOYSA-N
rxn:2:147737:110539,CCc1ccc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)cc1,FMBLKPFVGLAZIT-UHFFFAOYSA-N
rxn:2:171353:164917,CC(C)C(Nc1nonc1-c1noc(-c2cccs2)n1)c1cccc2ncn(C3CC3)c12,PDOCJGMDILWMGV-UHFFFAOYSA-N
rxn:2:153693:70399,CCCc1cccc(-n2nc(C)c(CC)c2NC(c2cscn2)C2CC2)n1,KSVZNULFWQXGKK-UHFFFAOYSA-N
rxn:2:163451:165421,Cc1ccnc(-n2nc3c(c2NC(C)c2cc4ncccc4[nH]c2=O)C(C)CC3)c1C,NQBHCQJXDWENQU-UHFFFAOYSA-N
rxn:2:144007:165421,CCc1ccnc(-n2nc3c(c2NC(C)c2cc4ncccc4[nH]c2=O)C(C)CC3)c1,DJLCWLVAZPFONE-UHFFFAOYSA-N
rxn:2:158472:165421,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1cc2ncccc2[nH]c1=O,MMFNBJACMSLKCB-UHFFFAOYSA-N
rxn:2:159344:168999,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1ccc(-c2cccc3[nH]ccc23)s1,OSLKDLNLWCKHIO-UHFFFAOYSA-N
rxn:2:159344:111869,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1nccc2c1cnn2C,VFOVSBZEXKUSDJ-UHFFFAOYSA-N
rxn:2:157259:99165,CCc1c(C)nn(-c2cc(C)cc(OC)n2)c1NC(C)c1sc2ncnn2c1C,WFRAUFJUPLXSRS-UHFFFAOYSA-N
rxn:2:158735:105881,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc3ncnn3c2C)c1,ONQBNOJJNZHZJI-UHFFFAOYSA-N
rxn:2:159344:120359,Cc1cc(C(C)Nc2cnn(-c3ccncc3C3CC3)c2C2CC2)cn2ncnc12,UKBAXXXNILOQJG-UHFFFAOYSA-N
rxn:2:142812:121440,Cc1cc2ncnn2cc1C(C)Nc1ccnn1-c1cc(C2CCCCC2)ccn1,DDYBDPOYEQUTBD-UHFFFAOYSA-N
rxn:2:142824:99165,CCc1c(C)nn(-c2cc(C(C)C)ccn2)c1NC(C)c1sc2ncnn2c1C,LGAXTIIKMPGUBN-UHFFFAOYSA-N
rxn:2:165549:66145,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2cccn3ncnc23)c1C1CC1,NYRRBPUGSCUPFP-UHFFFAOYSA-N
rxn:2:158232:152915,CC(C)c1nn(-c2ccccn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1C1CC1,CXYKXZKWFVVXSO-UHFFFAOYSA-N
rxn:2:159831:76631,CCc1c(NC(C)c2cccc3[nH]ccc23)cnn1-c1ccncc1C1CC1,MZUVCLPMMDKTBC-UHFFFAOYSA-N
rxn:2:143752:76375,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2nc(-c3ccc[nH]3)cs2)c1,GWRZANRWTTWBGY-UHFFFAOYSA-N
rxn:2:157556:137281,Cc1ccc(-n2nc3c(c2NC(C)c2sc(-c4ccccn4)nc2C)C(C)CC3)nc1,MNFPYRGZLRQELE-UHFFFAOYSA-N
rxn:2:152182:137281,Cc1ccnc(-n2nc3c(c2NC(C)c2sc(-c4ccccn4)nc2C)C(C)CC3)c1,SZDVSDXOVCIFPD-UHFFFAOYSA-N
rxn:2:162994:164917,Cc1cccc2[nH]c(-c3ccsc3NC(c3cccc4ncn(C5CC5)c34)C(C)C)nc12,BHADGUWEGCRHBB-UHFFFAOYSA-N
rxn:2:143752:131279,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cnc(-c3cc[nH]c3)s2)c1,CLMGIYVDAJYQNJ-UHFFFAOYSA-N
rxn:2:162511:99165,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2sc3ncnn3c2C)n1,INSHAXYQDJLJGF-UHFFFAOYSA-N
rxn:2:159344:156679,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1ccc(-c2cccc3[nH]ncc23)s1,SIHSTSACWQRJHQ-UHFFFAOYSA-N
rxn:2:159344:161558,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1ccc(-c2[nH]nc3cccnc23)s1,MFLSFRRXSNWAFH-UHFFFAOYSA-N
rxn:2:168156:143224,CCOc1cnccc1-n1ncc(NC(C)c2sccc2-c2c[nH]c3ccncc23)c1C1CC1,SRHGOSPOKPLETC-UHFFFAOYSA-N
rxn:2:145724:151616,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2ccc3ncnn3c2)c1C1CC1,YZGSTVUUGUVTPA-UHFFFAOYSA-N
rxn:2:159344:118754,Cc1c[nH]c2cc(C(C)Nc3cnn(-c4ccncc4C4CC4)c3C3CC3)cnc12,PYLHZTSBQFRGDK-UHFFFAOYSA-N
rxn:2:164453:155498,CCOc1ccncc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1C1CC1,CDZQZZFQHIWJFL-UHFFFAOYSA-N
rxn:2:153693:113548,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nccn3ncnc23)n1,ZWBZVDAQOXEMQM-UHFFFAOYSA-N
rxn:2:162381:147618,CC(C)c1c(NC(C)c2sccc2-c2cc3nccnc3cn2)cnn1-c1ccncc1C1CC1,OSJGYUKUEWZQKW-UHFFFAOYSA-N
rxn:2:149908:161231,CCc1cccc(-n2nc3c(c2NC(C)c2cnc4scnn4c2=O)C(C)CC3)n1,GGBBIMFANOPWNF-UHFFFAOYSA-N
rxn:2:162381:157444,CC(C)c1c(NC(C)c2sccc2-c2cc3nccc(=O)n3[nH]2)cnn1-c1ccncc1C1CC1,MYNSKJNPJBSJOJ-UHFFFAOYSA-N
rxn:2:166872:115610,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2nn[nH]c2C)c1C1CC1,LGHISRNCMKXXEQ-UHFFFAOYSA-N
rxn:2:159344:142950,COc1cc(-c2ccc3ncnn3c2)cnc1C(C)Nc1cnn(-c2ccncc2C2CC2)c1C1CC1,ZOTJGTWAQXQWMN-UHFFFAOYSA-N
rxn:3:59937:357:124312,Cc1ccc(-c2cn(C3CCC4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)CC34)nn2)s1,FTFDZJRZLASSSJ-UHFFFAOYSA-N
rxn:3:60582:39101:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cccnn2)nn1,HDOBUJQYZWWIDV-GOSISDBHSA-N
rxn:3:43162:2199:85753,Cc1ccc(-c2cn(CC#Cc3ccc(F)c(CC(=O)NCC(CC4C5CC6CC(C5)CC4C6)C4CC4)c3)nn2)nn1,GWWAPIXNMBBDNR-UHFFFAOYSA-N
rxn:3:40856:5439:122523,Cc1nscc1-c1cn(C2(C(=O)NC3(CC4CCC4)CCC(F)(F)CC3)CC2)nn1,BXQGEVRUBQCCDQ-UHFFFAOYSA-N
rxn:3:40856:31441:69103,O=C(NC1(C2CC3CCC2C3)CC1)C1(n2cc(-c3cccc4nsnc34)nn2)CC1,IAUIDQFACZAZTC-UHFFFAOYSA-N
rxn:3:59446:22938:118565,CCc1ccnc(-c2cn([C@H]3C[C@@H](C(=O)N[C@H](CC)c4ccc(OC5CCCC5)cc4)C3)nn2)c1,IGVLSSRJEDXQAI-OTNCWRBYSA-N
rxn:3:40863:38974:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(C=CCn2cc(-c3cscn3)nn2)cn1,OWEVJIKAYIENHB-JJNXJBCFSA-N
rxn:3:49499:22934:95143,CCC(NC(=O)[C@H]1C[C@H](Cn2cc(-c3cc(C)cc(C)n3)nn2)C1)c1ccc(C2CCC2)cc1,WNQCUODVOYFFAK-QXONTCKQSA-N
rxn:3:49499:22937:115825,CCc1cccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCC(C)CC4)C3)nn2)n1,PNCRFKLHXBLNGC-VYISTRTMSA-N
rxn:3:59969:9202:134595,Cc1cccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CCCC5)C[C@@H]34)nn2)n1,DMPMIZFJFUOFCF-RJTVTVFQSA-N
rxn:3:60582:24882:95021,C=CC[C@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2ccccn2)nn1,DIMFQPMCSYQAHL-FBLFFUNLSA-N
rxn:3:60054:17548:100503,CCn1nc(-c2cn(CC34CC(C(=O)NC5(C(C)CC6C7CC8CC(C7)CC6C8)CC5)(C3)C4)nn2)cc1C,BGMGLKWJIYGUIP-UHFFFAOYSA-N
rxn:3:62154:465:75114,Cc1ccnc(-c2cn([C@@H](C)C(=O)NCC3C4C5CC6C7CC(C64)C3C75)nn2)c1,TWMUYDDDNCSMDV-NWWHJBCNSA-N
rxn:3:49485:30343:100503,CCC(C)n1ccc(-c2cn(C3CC(C(=O)NC4(C(C)CC5C6CC7CC(C6)CC5C7)CC4)C3)nn2)n1,KZNQVKHVUTURHT-UHFFFAOYSA-N
rxn:3:49499:465:124312,Cc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccc(C5CCC5)cc4)C(C)C)C3)nn2)c1,FWFKQJVTTSEMBK-OIEBZMKXSA-N
rxn:3:59969:38364:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@@]12C[C@@H](n3cc(-c4cn5ccnc5cn4)nn3)[C@@H]1C2,DHHQJSBPGHDEHU-KWJKFOPKSA-N
rxn:3:61929:38386:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccc(C#N)cc2)nn1,HOCJJVSJLCNYDQ-MBNXQYTJSA-N
rxn:3:61929:35065:122523,C[C@H](C(=O)NC1(CC2CCC2)CCC(F)(F)CC1)n1cc(-c2cccs2)nn1,MZBCZGUDHGDFKF-CQSZACIVSA-N
rxn:3:49499:6366:115825,CC1CCC(C(NC(=O)[C@H]2C[C@H](Cn3cc(-c4ccnc(C5CC5)n4)nn3)C2)c2ccco2)CC1,AXGQSULTPCKECM-ZKDCIBRTSA-N
rxn:3:49499:30323:69447,CSCC(NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccn(C(C)C)n3)nn2)C1)C1C2CC3CC(C2)CC1C3,KAOBSHQRZUYGEZ-QOLKUTSPSA-N
rxn:3:59969:465:131653,Cc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)c1,WFVGBAVODCZGPZ-RJTVTVFQSA-N
rxn:3:61930:38764:68379,CSCC[C@H](C(=O)N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]21)n1cc(-c2nc(C)cs2)nn1,JHVMZXVQVVHHJA-IJAXMKKJSA-N
rxn:3:43162:9309:84910,CCn1cc(-c2cn(CC#Cc3ccc(F)c(CC(=O)NC4(Cc5c(C)cc(C)cc5C)CCCCC4)c3)nn2)cn1,CBBMBQTUMNPIEI-UHFFFAOYSA-N
rxn:3:43162:9306:99758,COC(C)(CNC(=O)Cc1cc(C#CCn2cc(-c3cnn(C)c3)nn2)ccc1F)CC1C2CC3CC(C2)CC1C3,IJVHGCRXOGITSP-UHFFFAOYSA-N
rxn:3:59446:37719:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)[C@H]1C[C@@H](n2cc(-c3ccc4cccnc4n3)nn2)C1,GYXTVDCFBQNNHC-YYBJWYBJSA-N
rxn:3:62284:38974:91744,CC(C)C[C@@H](C(=O)NCC12CCC(F)(CC1)CC2)n1cc(-c2cscn2)nn1,GJQWZHZYQVUSAG-KKXNLOMOSA-N
rxn:3:60580:24882:81698,C=CC[C@@H](C(=O)NC1(C)CCC(CCC)CC1)n1cc(-c2ccccn2)nn1,QMLWFJMFSFEMPF-DHHCDUQHSA-N
rxn:3:61928:38974:81497,CC(CCC1CC2CCC1C2)NC(=O)[C@@H](C(C)C)n1cc(-c2cscn2)nn1,OZWHFRSQXZQSLD-LIPMGJPUSA-N
rxn:3:59446:38843:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H](n2cc(-c3ccsc3)nn2)C1,WXIHZLNNBVDVIF-RBALWUBSSA-N
rxn:3:62550:6432:110730,CC(C)CC1(NC(=O)[C@@H]2CC[C@H]2Cn2cc(-c3cc(-c4ccncc4)cs3)nn2)CCC(F)(F)CC1,CEGCXONHJCVDKP-RBBKRZOGSA-N
rxn:3:61918:38974:66755,CSCC[C@@H](C(=O)NCC(C)C1CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,LVFFNOUNRHRPTR-RUINGEJQSA-N
rxn:3:59969:465:100064,Cc1ccnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C(C)C)C[C@@H]34)nn2)c1,OYSYDSXERHZLOX-LOVKFMPRSA-N
rxn:3:61929:38932:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cc(C#N)ccn2)nn1,FPGPZWZZVWFWBN-IKTOKKHDSA-N
rxn:3:59937:30333:136621,CCCn1ccc(-c2cn(C3CCC4(C(=O)NC5(C(CC)CC6C7CC8CC(C7)CC6C8)CC5)CC34)nn2)n1,ABWQRLWCFRMLEV-UHFFFAOYSA-N
rxn:3:60054:465:130075,CCOc1cccc([C@@H](NC(=O)C23CC(Cn4cc(-c5cc(C)ccn5)nn4)(C2)C3)C2CCCC2)c1,ATAJSXMGICVQBV-AJEDYCGISA-N
rxn:3:43509:31441:75114,O=C(NCC1C2C3CC4C5CC(C42)C1C53)c1ccc(Cn2cc(-c3cccc4nsnc34)nn2)o1,XWIOYVKTIPCMCX-UHFFFAOYSA-N
rxn:3:59969:30313:68970,CCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@@H](c5cccc(C(C)C)c5)C5CCCC5)C[C@@H]34)nn2)n1,MFVKXNUNQUVXTH-HSWHJCFASA-N
rxn:3:49499:31348:74634,N#Cc1cnc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)nc1,XQRILXZIGZPRAX-BJOSMEHBSA-N
rxn:3:59969:39693:124872,CCC(C)c1ccc(C(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncccn5)nn4)[C@@H]2C3)C2CCCC2)cc1,SFWFQLZKRSGXGI-TXIWRITRSA-N
rxn:3:60054:38205:108302,Cc1ccc(-c2cn(CC34CC(C(=O)N[C@H](c5ccc(OC(C)(C)C)cc5)C5CC5)(C3)C4)nn2)nc1,ABSZVMJDGLIPCQ-ZBOYTDAMSA-N
rxn:3:59969:39067:115833,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C5CC5)C[C@@H]34)nn2)cc(C)n1,OEFMQJIUWGQUJX-YSLKXMAESA-N
rxn:3:43166:24164:136491,Cc1c(C)c(C)c([C@H](CC(C)C)NC(=O)Cc2ccc(C#CCn3cc(-c4ccn(C)n4)nn3)cc2F)c(C)c1C,ULACIGPOZFSANZ-PMERELPUSA-N
rxn:3:43162:3295:91690,CCn1cnc(-c2cn(CC#Cc3ccc(F)c(CC(=O)NCC(CC(C)C)c4c(C)cc(C)cc4C)c3)nn2)c1,WWRAVBPHJCUNEU-UHFFFAOYSA-N
rxn:3:60580:39005:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cnccn2)nn1,XAHBJZNJPAWFOW-SFHVURJKSA-N
rxn:3:49156:38974:99210,COCC(C(=O)NCC1CC2CC1C1CC21)n1cc(-c2cscn2)nn1,NCSWUAKFQKBQAZ-UHFFFAOYSA-N
rxn:3:59969:31441:96051,O=C(Nc1ccsc1CC1C2CC3CC(C2)CC1C3)[C@@]12C[C@@H](n3cc(-c4cccc5nsnc45)nn3)[C@@H]1C2,MZUPRQGILPSCDJ-LBKPOURPSA-N
rxn:3:60580:14753:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cc(F)n(C)n2)nn1,MKPJSMGTIAJUPV-KRWDZBQOSA-N
rxn:3:60580:39405:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ccncn2)nn1,JBUQRLIEXWKREC-SFHVURJKSA-N
rxn:3:60580:24164:95021,C=CC[C@@H](C(=O)NC(C)CCCC1CCCC1)n1cc(-c2ccn(C)n2)nn1,YWUQFCVBRHGOLV-FZCLLLDFSA-N
rxn:3:61929:17881:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccnc(-n3cccn3)c2)nn1,PCOIRHNXWMRRFL-NIWUUYFSSA-N
rxn:3:59969:22935:118565,CC[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)c(C)cn4)nn3)[C@@H]1C2)c1ccc(OC2CCCC2)cc1,BCVPFLWAHUHFAA-BKZXEUKBSA-N
rxn:3:62550:24164:74634,Cn1ccc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC3(COC4C5CC6CC(C5)CC4C6)CCCC3)nn2)n1,YWCXPMCCTKATOG-JSNWENNQSA-N
rxn:3:61928:38974:82746,CC(C)[C@H](C(=O)NC1(CC2CC2)CCC(F)(F)CC1)n1cc(-c2cscn2)nn1,CBVBKMGIKQAEEL-QGZVFWFLSA-N
rxn:3:62550:30323:100503,CC(C)n1ccc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC3(C(C)CC4C5CC6CC(C5)CC4C6)CC3)nn2)n1,JQJTZFVANIJFMP-KZJFXWTDSA-N
rxn:3:49499:5462:137857,Cc1cc(C)nc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCC4)C3)nn2)n1,ILNYVCICDYVCJC-YPPWXEPUSA-N
rxn:3:62550:1299:87807,CCC(C)(CCC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H]1CC[C@H]1Cn1cc(-c2cc(C)n(C)n2)nn1,JXZKWBRYOIGWAJ-SZOUZFOBSA-N
rxn:3:49156:38764:95489,COCC(C(=O)N[C@@H]1CC[C@@H]1C1CCC1)n1cc(-c2nc(C)cs2)nn1,QABRCLCYJCUCLO-UIDSBSESSA-N
rxn:3:43162:2946:84910,CCn1cncc1-c1cn(CC#Cc2ccc(F)c(CC(=O)NC3(Cc4c(C)cc(C)cc4C)CCCCC3)c2)nn1,DNALJOXAHNTHSJ-UHFFFAOYSA-N
rxn:3:60054:2199:75886,Cc1cc(C)cc(OCC(NC(=O)C23CC(Cn4cc(-c5ccc(C)nn5)nn4)(C2)C3)C(C)C)c1,REVMLQYSGJDTHC-UHFFFAOYSA-N
rxn:3:62154:38818:75114,C[C@@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3ncccc23)nn1,BIYPAAIKHZRVOV-AOJMWLPWSA-N
rxn:3:59969:7403:122232,CCC(C)c1ccc(C2(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccn(CC(F)F)n6)nn5)[C@@H]3C4)CC2C)cc1,ZWTCXYVAGIYYOZ-AYVMIVKKSA-N
rxn:3:61930:3054:75114,CSCC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cscc2C)nn1,RDYXCMUMBVRDAJ-APNKQMMGSA-N
rxn:3:59969:24882:112954,COc1ccc(C(C)C)cc1[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccccn4)nn3)[C@@H]1C2)C1CCCC1,DCNCXLVLDGUHTR-ZVYONWCNSA-N
rxn:3:59446:6418:66398,CC1(C(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccc(-c5cccnc5)s4)nn3)C2)C2C3CC4CC(C3)CC2C4)CC1,KZCRFQWCABXDJH-INPWJQOYSA-N
rxn:3:60588:38974:85488,CC(C)C[C@H](C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)C2(F)F)n1cc(-c2cscn2)nn1,ZULKLIXYYVAIRE-BASYENTBSA-N
rxn:3:60582:14753:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2cc(F)n(C)n2)nn1,BDTZLMWPGLLZKQ-NRCYXERYSA-N
rxn:3:62550:6432:138058,CC1(C)CCC(C2(NC(=O)[C@@H]3CC[C@H]3Cn3cc(-c4cc(-c5ccncc5)cs4)nn3)CC2)CC1,NWNQNXMOKFWJKD-NZQKXSOJSA-N
rxn:3:60582:38974:94785,C=CC[C@H](C(=O)NC1(C2CCCCCCC2)CC1)n1cc(-c2cscn2)nn1,GKNIVVFOPQLGNS-LJQANCHMSA-N
rxn:3:60582:39005:140406,C=CC[C@H](C(=O)NC1CCC12CCC(C)CC2)n1cc(-c2cnccn2)nn1,ZNEKMTXMBZTFQX-BBLCJHDISA-N
rxn:3:59969:465:98669,CCC(C)c1ccc(C(CC)NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)ccn5)nn4)[C@@H]2C3)cc1,LOWNSFYCWSVFAY-MGXMQJQRSA-N
rxn:3:59937:465:74634,Cc1ccnc(-c2cn(C3CCC4(C(=O)NC5(COC6C7CC8CC(C7)CC6C8)CCCC5)CC34)nn2)c1,WULMGECUUKREAR-UHFFFAOYSA-N
rxn:3:60580:23206:127136,C=CC[C@@H](C(=O)N[C@@H](C)CC1CCCC1)n1cc(-c2ncn(C)n2)nn1,DKGBRWNKXIEUEP-BBRMVZONSA-N
rxn:3:59937:32192:95143,CCC(NC(=O)C12CCC(n3cc(-c4cc(F)cc(C)n4)nn3)C1C2)c1ccc(C2CCC2)cc1,YZXMMYNUHBXZLK-UHFFFAOYSA-N
rxn:3:60580:32082:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cnn(C)n2)nn1,OSDSTUQYOGIUFJ-KRWDZBQOSA-N
rxn:3:60582:35065:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cccs2)nn1,WROHRVAYAFQYSE-QGZVFWFLSA-N
rxn:3:62550:38364:100064,CC(C)Cc1ccc(C(NC(=O)[C@@H]2CC[C@H]2Cn2cc(-c3cn4ccnc4cn3)nn2)C(C)C)cc1,RYQCFDUTPQLXTN-FOCHENRBSA-N
rxn:3:60580:23206:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ncn(C)n2)nn1,AYDCJTKCLRZJCU-INIZCTEOSA-N
rxn:3:61929:38818:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cccc3ncccc23)nn1,BIYPAAIKHZRVOV-BOVYSVNISA-N
rxn:3:60038:30333:100503,CCCn1ccc(-c2cn(C3CCCC(C(=O)NC4(C(C)CC5C6CC7CC(C6)CC5C7)CC4)C3)nn2)n1,MURFHIQUNJETGY-UHFFFAOYSA-N
rxn:3:60054:30333:100503,CCCn1ccc(-c2cn(CC34CC(C(=O)NC5(C(C)CC6C7CC8CC(C7)CC6C8)CC5)(C3)C4)nn2)n1,HDJNIMRVERDHTN-UHFFFAOYSA-N
rxn:3:49499:6996:115825,Cc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCC(C)CC4)C3)nn2)nc(C)n1,XMYDDKINNZFDGH-GBGDRPGCSA-N
rxn:3:61929:31555:75114,C[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2csc3ncccc23)nn1,NOFZMPCUIAJVJW-IKTOKKHDSA-N
rxn:3:49499:30333:69447,CCCn1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(CSC)C4C5CC6CC(C5)CC4C6)C3)nn2)n1,YXCJPTIIVACMNE-QOLKUTSPSA-N
rxn:3:59446:38364:134430,CC(C)c1cccc(OCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4cn5ccnc5cn4)nn3)C2)C(C)(C)C)c1,UAQTWXRBYZMVJR-KEVCNVLYSA-N
rxn:2:151773:111869,Cc1cnc(-n2nc3c(c2NC(C)c2nccc4c2cnn4C)C(C)CC3)cc1C,CYXMTSLMVVSYLI-UHFFFAOYSA-N
rxn:2:159344:142625,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1c[nH]c2ccccc2c1=O,DTLGQMXSJDBHLB-UHFFFAOYSA-N
rxn:2:168309:152915,CCc1nn(-c2ccccn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1C1CCC1,XWPBPRKCFFECLI-UHFFFAOYSA-N
rxn:2:93214:152915,CCCc1nn(-c2ccccn2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1CC,DZVFKJACQVDWTG-UHFFFAOYSA-N
rxn:2:158558:110539,CCc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2nsnc2C)nc1,LVIDPJIAURDGMH-UHFFFAOYSA-N
rxn:2:158993:99165,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2sc3ncnn3c2C)c1C(C)C,SPDFZZYRCXCOBH-UHFFFAOYSA-N
rxn:2:162945:165421,CCc1nn(-c2cc(C)ccn2)c(NC(C)c2cc3ncccc3[nH]c2=O)c1CC,XLCYLHTXDZFCST-UHFFFAOYSA-N
rxn:2:165879:113803,CCc1nn(-c2cccc(C)n2)c(NC(C)c2c[nH]nc2C)c1C(C)C,KUJVGZKJFXSGPV-UHFFFAOYSA-N
rxn:2:148948:81838,CCCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2cccc3nsnc23)c1,JHRMEYLFPGSAMF-UHFFFAOYSA-N
rxn:2:158472:76549,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1ccnc2c1cnn2C,QKGXIGQRZNHGJM-UHFFFAOYSA-N
rxn:2:163605:89264,COc1[nH]ncc1C(C)Nc1c(C2CCC2)c(C)nn1-c1cc(C)ccn1,BJAGDYKOCWLUDV-UHFFFAOYSA-N
rxn:2:145724:151158,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2ccc3cn[nH]c3c2)c1C1CC1,QEEMISCBZAMCNM-UHFFFAOYSA-N
rxn:2:165856:137784,Cc1ccncc1-n1nc(C)c(C2(C)CC2)c1NC(c1ncnn1C)C1CC1,GHLCBXYTXAZWBR-UHFFFAOYSA-N
rxn:2:143752:113548,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2nccn3ncnc23)c1,UJSUGNNPECWMCW-UHFFFAOYSA-N
rxn:2:152711:99165,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(C)c1sc2ncnn2c1C,DOGWXOGQWAYJPO-UHFFFAOYSA-N
rxn:2:154196:114288,CCC(Nc1c(C2CC2)c(C)nn1-c1ncc(C)cc1C)c1ncnn1C,XBXDUSLQJCANFU-UHFFFAOYSA-N
rxn:2:149908:91936,CCc1cccc(-n2nc3c(c2NC(CC)c2cc[nH]n2)C(C)CC3)n1,NCSOAECYGTUHKE-UHFFFAOYSA-N
rxn:2:149869:93598,C=C=Cc1cnc(C(C)Nc2c(C3CCC3)c(C)nn2-c2ccc(C)cn2)s1,VCPAQUQPHFYTJY-UHFFFAOYSA-N
rxn:2:159344:82354,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1ccnc2c1ccn2C,UGCJURWGHPSMPC-UHFFFAOYSA-N
rxn:2:143865:81832,CCc1nn(-c2cc(C3CC3)ccn2)c(NC(C)c2cnc3cncc(C)n23)c1C,GMPVGOFAMTUYBO-UHFFFAOYSA-N
rxn:2:162381:123089,CC(C)c1c(NC(C)c2nccc3[nH]ccc23)cnn1-c1ccncc1C1CC1,RMHHXUPDFYNEMU-UHFFFAOYSA-N
rxn:2:151276:125387,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cnn(C)c2OC)n1,WLDYFDUSLJQQFX-UHFFFAOYSA-N
rxn:2:143752:161231,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cnc3scnn3c2=O)c1,XNOOKXFAWYLKMP-UHFFFAOYSA-N
rxn:2:163575:137784,CCc1c(C2CC2)nn(-c2cccc(C)n2)c1NC(c1ncnn1C)C1CC1,VHOACTAPCWKKEX-UHFFFAOYSA-N
rxn:2:151276:99165,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2sc3ncnn3c2C)n1,IIBACNWHYKQSRK-UHFFFAOYSA-N
rxn:2:152711:116134,CCc1c(C)nn(-c2cc(C3CC3)ccn2)c1NC(CC)c1cc(C)on1,LBMWWLAJJPEIDL-UHFFFAOYSA-N
rxn:2:142891:110539,Cc1cnc(-n2nc(C)c(C3CC3)c2NC(C)c2nsnc2C)cc1C,WTYAWMLGGLAGMJ-UHFFFAOYSA-N
rxn:2:151276:137331,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccc(-c3ccon3)s2)n1,NKMPDYFQDKEQFH-UHFFFAOYSA-N
rxn:2:149908:90578,CCc1cccc(-n2nc3c(c2NC(C)c2cncc(OC)n2)C(C)CC3)n1,XBWFRKNRAORFJO-UHFFFAOYSA-N
rxn:2:149908:110026,CCc1cccc(-n2nc3c(c2NC(C)c2nc(-n4cccn4)cs2)C(C)CC3)n1,KECQEVFTMYWQIC-UHFFFAOYSA-N
rxn:2:144281:127632,CCc1nn(-c2ccccn2)c(NC(C)c2c(C)[nH][nH]c2=O)c1C1(C)CC1,WEARQQQGUSSNGO-UHFFFAOYSA-N
rxn:2:112264:164917,CC(C)C(Nc1ccsc1-c1ncnn1C)c1cccc2ncn(C3CC3)c12,DWZSUVKFIMOMIF-UHFFFAOYSA-N
rxn:2:166047:138811,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2ncn3ccsc23)n1,QAWOHNLPVYVMCY-UHFFFAOYSA-N
rxn:2:146467:122449,CCc1nn(-c2cc(C)ccn2)c(NC(CC)c2nnn[nH]2)c1C(C)C,WZGNKRWASJNLFZ-UHFFFAOYSA-N
rxn:2:159235:110571,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2[nH]cnc2C)c1C,WBRQUJYHGYJEAU-UHFFFAOYSA-N
rxn:2:149908:82933,CCc1cccc(-n2nc3c(c2NC(C)c2ccc(-c4cnccn4)s2)C(C)CC3)n1,LCKUDPUHFDHKEZ-UHFFFAOYSA-N
rxn:2:145724:158953,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2nsnc2-c2cccnc2)c1C1CC1,HKRPQVSISVJRAK-UHFFFAOYSA-N
rxn:2:159344:149170,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1ccc(-c2ccc(=O)[nH]n2)s1,BCSWJYZDNSOHNE-UHFFFAOYSA-N
rxn:2:162180:110539,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2nsnc2C)n1,RNOORHKBMFENCX-UHFFFAOYSA-N
rxn:2:145724:156124,CC(C)c1cnccc1-n1ncc(NC(C)c2cnc(-c3cccc4[nH]ncc34)s2)c1C1CC1,AZFLDBCEEKVRFJ-UHFFFAOYSA-N
rxn:2:158558:165421,CCc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2cc3ncccc3[nH]c2=O)nc1,ZKUMSCYVTFMXDP-UHFFFAOYSA-N
rxn:2:153035:134328,CCC(Nc1cnn(-c2cnccc2C2CC2)c1C(C)C)c1scnc1C,MQANVWRUAKHSMG-UHFFFAOYSA-N
rxn:2:162579:152915,CCc1c(C)nn(-c2ncc(C)cc2C)c1NC(C)c1cc2cnccc2[nH]c1=O,DQZGINJVZHJEON-UHFFFAOYSA-N
rxn:2:151518:114288,CCC(Nc1c(C(C)C)c(C)nn1-c1cnc(C)cc1C)c1ncnn1C,YIDMCMVTGYSDPW-UHFFFAOYSA-N
rxn:2:149869:97945,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2n[nH]c3c(C)nccc23)nc1,VINNBMXJJZOCTA-UHFFFAOYSA-N
rxn:3:61930:35065:115843,CSCC[C@H](C(=O)NC1CC2CC1C1CCCC21)n1cc(-c2cccs2)nn1,LPLOEERBMYFWML-IJNOCJQWSA-N
rxn:3:59937:465:124312,Cc1ccnc(-c2cn(C3CCC4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)CC34)nn2)c1,BPIGTYWEZOGNCG-UHFFFAOYSA-N
rxn:3:59937:357:131653,Cc1ccc(-c2cn(C3CCC4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)CC34)nn2)s1,FYDQLUXTLARTED-UHFFFAOYSA-N
rxn:3:59937:39372:124312,Cc1cc(-c2cn(C3CCC4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)CC34)nn2)sc1C,JQANFEYDPACBEY-UHFFFAOYSA-N
rxn:3:59969:32195:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@]12C[C@@H](n3cc(-c4cc(F)cnc4F)nn3)[C@@H]1C2,KNWNJABSJPJCRB-RJQFCTEJSA-N
rxn:3:59937:24101:134595,O=C(NC(c1ccc2c(c1)CCC2)C1CCCC1)C12CCC(n3cc(-c4cnc(F)c(F)c4)nn3)C1C2,JLTKKSPKARJJTR-UHFFFAOYSA-N
rxn:3:59969:30313:136361,CCC(C)[C@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccn(CC)n4)nn3)[C@@H]1C2)c1cccc(C(C)C)c1,MIDRJIOIAQOWNM-ZEHALMCMSA-N
rxn:3:49499:3940:136621,CCC(CC1C2CC3CC(C2)CC1C3)C1(NC(=O)[C@H]2C[C@H](Cn3cc(-c4ccc(-n5ccnc5C)cc4)nn3)C2)CC1,QEWGDROAXASHTQ-QRLYTYBGSA-N
rxn:3:61929:31555:76809,CC1C2CCC1CC(CNC(=O)[C@@H](C)n1cc(-c3csc4ncccc34)nn1)C2,HJGZCMYPPYYCCA-SKJHWLIMSA-N
rxn:3:59446:32082:73143,CCCCc1ccc(C2(NC(=O)[C@H]3C[C@@H](n4cc(-c5cnn(C)n5)nn4)C3)CCCCC2)cc1,FMWGEUSBVQKBII-GRGXKFILSA-N
rxn:3:59937:38205:124312,Cc1ccc(-c2cn(C3CCC4(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)CC34)nn2)nc1,JUSJJEAGYNIQFU-UHFFFAOYSA-N
rxn:3:60054:17654:100503,CCCc1cc(-c2cn(CC34CC(C(=O)NC5(C(C)CC6C7CC8CC(C7)CC6C8)CC5)(C3)C4)nn2)nn1C,OXUOSECVXWMEMV-UHFFFAOYSA-N
rxn:3:59446:6419:134430,CC(C)c1cccc(OCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccc(-c5ccncc5)s4)nn3)C2)C(C)(C)C)c1,KMTSOPMDXPSMBM-PFYMKENHSA-N
rxn:3:59969:30313:119871,CCC(C)[C@@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4ccn(CC)n4)nn3)[C@@H]1C2)c1cccc(C(C)C)c1,MIDRJIOIAQOWNM-XDVLWWDISA-N
rxn:3:49156:39443:75114,COCC(C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2ccns2)nn1,HPEDBNNFLLHLJR-UHFFFAOYSA-N
rxn:3:60582:31474:69103,C=CC[C@H](C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ncsc2C)nn1,HKBBFCPLIYVUOW-XKVNHCMESA-N
rxn:3:60054:22935:85944,Cc1cnc(-c2cn(CC34CC(C(=O)N[C@@H](c5ccc(OC(C)C)cc5)C5CC5)(C3)C4)nn2)cc1C,VJGBJFBFGLAIRB-CSJMBUEXSA-N
rxn:3:59937:24882:111990,CC(C)(C)Oc1ccc([C@H](NC(=O)C23CCC(n4cc(-c5ccccn5)nn4)C2C3)C2CCC2)cc1,ODPKSYGCJKPKQW-KZLHMMNQSA-N
rxn:3:60580:39101:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cccnn2)nn1,HDOBUJQYZWWIDV-SFHVURJKSA-N
rxn:3:59969:30333:77988,CCCn1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C(C)(C)C)cc5)C5CC5)C[C@@H]34)nn2)n1,UKDJAINSYZQJBK-VHOQWXFLSA-N
rxn:3:59969:2091:91132,Cn1cnc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc6c(c5)CCC6)C5CC6CCC5C6)C[C@@H]34)nn2)c1,PQIURNJVWZWKIY-LFZVDJGRSA-N
rxn:3:59969:35036:70380,Cc1ccc(OCCC2(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccncc6)nn5)[C@@H]3C4)CCCCC2)cc1C,SVMDJKMUXROJLM-JDBUMTGOSA-N
rxn:3:43162:335:91690,Cc1cc(C)c(C(CNC(=O)Cc2cc(C#CCn3cc(Cc4nccn4C)nn3)ccc2F)CC(C)C)c(C)c1,BCXLEOPPCSNGCH-UHFFFAOYSA-N
rxn:3:60582:38327:75114,C=CC[C@H](C(=O)NCC1C2C3CC4C5CC(C42)C1C53)n1cc(-c2cnc(C)cn2)nn1,PJBBZYZVOVJTNK-APNKQMMGSA-N
rxn:3:60580:32384:86734,C=CC[C@@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2ccc(F)nn2)nn1,YVSBOYZIXDUBQR-KRWDZBQOSA-N
rxn:3:59969:465:112447,CCC(C)[C@H](NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)ccn4)nn3)[C@@H]1C2)c1ccc(C(C)C)cc1,SFIPHKKCMGUZBG-CVHPYHENSA-N
rxn:3:59969:2539:126216,Cc1cn(C)nc1-c1cn([C@@H]2C[C@@]3(C(=O)N[C@H](c4cccc(C(C)C)c4)C4CCCC4)C[C@@H]23)nn1,XWPYPHNAKBOIGU-BQGAEBSMSA-N
rxn:3:59969:38363:131653,N#Cc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(C6CCC6)cc5)C5CCC5)C[C@@H]34)nn2)cn1,ZJIQFVHTIXXUCM-YSLKXMAESA-N
rxn:3:49499:31441:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@H]1C[C@H](Cn2cc(-c3cccc4nsnc34)nn2)C1,SKQLRFNTGZUSFA-HMDKWNCBSA-N
rxn:3:62550:38364:82547,CC(C)c1cccc(C(NC(=O)[C@@H]2CC[C@H]2Cn2cc(-c3cn4ccnc4cn3)nn2)C2CCCC2)c1,BKRMUXKPQVQRTN-BIUYVPHKSA-N
rxn:3:49499:24164:72895,CC(CCC1CCCCCC1)NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccn(C)n3)nn2)C1,KIYVQBAPFBTENT-DASMUKNDSA-N
rxn:3:61930:38974:69696,CSCC[C@H](C(=O)NC(C)(C)C(F)(F)C1CCCC1)n1cc(-c2cscn2)nn1,UZBUUJHYRSXZSF-MRXNPFEDSA-N
rxn:3:59969:24164:100438,COc1ccc(C(C)(CC2CCCC2)NC(=O)[C@@]23C[C@@H](n4cc(-c5ccn(C)n5)nn4)[C@@H]2C3)cc1,JZAZFFPBOWGCTL-OIGLSVDDSA-N
rxn:3:62550:39005:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)[C@@H]1CC[C@H]1Cn1cc(-c2cnccn2)nn1,QCWYXKQLNIIKKX-CFRBCIANSA-N
rxn:3:59446:30313:91132,CCn1ccc(-c2cn([C@H]3C[C@@H](C(=O)NC(c4ccc5c(c4)CCC5)C4CC5CCC4C5)C3)nn2)n1,XDEKMHYOTYMCES-VESUHKADSA-N
rxn:3:60054:357:124312,Cc1ccc(-c2cn(CC34CC(C(=O)NC(c5ccc(C6CCC6)cc5)C(C)C)(C3)C4)nn2)s1,YSDCMLGZJAQXNR-UHFFFAOYSA-N
rxn:3:60580:39005:90804,C=CC[C@@H](C(=O)N[C@H](C)C1CCC(C)CC1)n1cc(-c2cnccn2)nn1,JYLYPYHBJXWGDD-DXCLHELWSA-N
rxn:3:60580:39395:95862,C=CC[C@@H](C(=O)N[C@@H](C)C1CCC(C)(C)CC1)n1cc(-c2cncs2)nn1,YZKAPASHQLQVOM-YOEHRIQHSA-N
rxn:3:60580:38974:68852,C=CC[C@@H](C(=O)N[C@H](C)CCCC(C)C)n1cc(-c2cscn2)nn1,OEVPTPKLUHBYKB-PBHICJAKSA-N
rxn:3:60582:31045:86734,C=CC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cn(C)nc2F)nn1,NQUKNDNUZKBKFT-QGZVFWFLSA-N
rxn:3:60580:38974:79057,C=CC[C@@H](C(=O)NC(C)C(C)C1CCCCC1)n1cc(-c2cscn2)nn1,PNDHGOARMNEVKN-ZOJXTTQQSA-N
rxn:3:49499:1299:126632,CCCCC1(NC(=O)[C@H]2C[C@H](Cn3cc(-c4cc(C)n(C)n4)nn3)C2)CCCC1C,CTJALWLJZQQJED-HFBPJYFYSA-N
rxn:3:59969:465:109640,CCC(C)C(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C)ccn4)nn3)[C@@H]1C2)c1ccc2c(c1)CCC2,HXYOQGBALAYYQY-WAWRQRDESA-N
rxn:3:59969:2539:111154,Cc1cn(C)nc1-c1cn([C@@H]2C[C@@]3(C(=O)N[C@H](c4ccc(C(C)C)cc4)C4CCCC4)C[C@@H]23)nn1,TWDYYYKJCYOCNO-BQGAEBSMSA-N
rxn:3:43162:38328:85753,Cc1nccnc1-c1cn(CC#Cc2ccc(F)c(CC(=O)NCC(CC3C4CC5CC(C4)CC3C5)C3CC3)c2)nn1,OAHZSDRTFFVNGR-UHFFFAOYSA-N
rxn:4:210377:226655,COc1ccc2ncc(Cl)c(-c3cc(Cl)cnc3N3CCCC3)c2n1,JULZLDQSUAXPTM-UHFFFAOYSA-N
rxn:4:211355:226511,Fc1cc2nsnc2c(-c2cc(Cl)cnc2OCC2CC2)c1F,SBIHEWVXPVRNGB-UHFFFAOYSA-N
rxn:4:217645:228011,CC(C)c1n[nH]c2cncc(-c3c(Cl)cccc3C3CC3)c12,BMHVTCAPJJVUBH-UHFFFAOYSA-N
rxn:4:215391:228447,NS(=O)(=O)c1ncc(-c2cccc(C(F)F)c2F)cc1[N+](=O)[O-],NBTAABKIQYHCST-UHFFFAOYSA-N
rxn:4:180108:227793,O=[N+]([O-])c1cc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)c(F)cc1Cl,NSGPECLUYCUATB-UHFFFAOYSA-N
rxn:4:186402:227440,O=C(OCc1ccccc1)c1ccnc(Cl)c1-c1cccnc1-c1cccs1,AUVXIMDCSOAWIJ-UHFFFAOYSA-N
rxn:4:198159:225619,Fc1cncc(Cl)c1-c1ccc(Cl)cc1OC1CCCC1,WQXJPTNVKZHRAC-UHFFFAOYSA-N
rxn:4:206887:229229,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cscc2C#N)n1,GPMIVFIKXIXYAM-UHFFFAOYSA-N
rxn:4:202947:229015,CCOC(=O)c1ncnc(Cl)c1-c1ccsc1C(C)C,MPIXCZYMDWILPD-UHFFFAOYSA-N
rxn:4:179709:228973,Fc1ncc(Cl)c(-c2cc(Cl)ccc2OC2CCC2)c1F,NXJVHMPJKQJGNL-UHFFFAOYSA-N
rxn:4:184513:228923,CCCCOC(=O)c1ccnc(Cl)c1-c1c(SC)ccnc1F,LFUDBHRKUIISPQ-UHFFFAOYSA-N
rxn:4:188595:229218,CCOc1c(Cl)cc(-c2cccc(F)c2)cc1[N+](=O)[O-],BBZWSVFKWSIDSH-UHFFFAOYSA-N
rxn:4:211314:226601,CC(C)Oc1ccc(F)c(F)c1-c1cncc2ncsc12,KTDUGIXVQLUAJG-UHFFFAOYSA-N
rxn:4:210377:226511,COc1ccc2ncc(Cl)c(-c3cc(Cl)cnc3OCC3CC3)c2n1,CAMWXDWJSXOUND-UHFFFAOYSA-N
rxn:4:181493:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc(C3CC3(F)F)c2)c(F)cc1Cl,DYYHFIGHMTYZGB-UHFFFAOYSA-N
rxn:4:211118:226119,Cc1ccc(OCC2CC2)c(-c2nc[nH]c2Cl)c1,WXOOTJSVOODUFQ-UHFFFAOYSA-N
rxn:4:208648:228623,Clc1nccc(-c2nccs2)c1-c1sccc1C1CCC1,UFOKJFJQOIIVSS-UHFFFAOYSA-N
rxn:4:202947:229012,CCOC(=O)c1ncnc(Cl)c1-c1sccc1C(C)C,DLKTWMNEEYPLBF-UHFFFAOYSA-N
rxn:4:195649:226299,Cc1cc(F)cc(-c2ccc(OCC3CC3)cc2Cl)c1[N+](=O)[O-],CASNZHYLSBIDJA-UHFFFAOYSA-N
rxn:4:202947:223112,CCOC(=O)c1ncnc(Cl)c1-c1c(C(C)C)ccc2[nH]ncc12,NSJNCWMTNUEDQI-UHFFFAOYSA-N
rxn:4:211314:226511,Clc1cnc(OCC2CC2)c(-c2cncc3ncsc23)c1,XTPQOLPNJMKGGM-UHFFFAOYSA-N
rxn:4:202947:228261,CCOC(=O)c1ncnc(Cl)c1-c1c(SC)ccc(F)c1C,FFYYKWIMKMMKHD-UHFFFAOYSA-N
rxn:4:186402:228435,CSc1ccc(F)c(F)c1-c1c(C(=O)OCc2ccccc2)ccnc1Cl,BYNGACADZXQLKM-UHFFFAOYSA-N
rxn:4:179709:229242,Cc1ncncc1-c1cc(Cl)ccc1OC1CCC1,MSYBLBWZRWEEFQ-UHFFFAOYSA-N
rxn:4:211178:227253,CCCOc1ccc(Cl)cc1-c1nc[nH]c1C,JCIZEVSIONBULS-UHFFFAOYSA-N
rxn:4:218238:226287,CC(C)COc1cc(Cl)ccc1-c1cncc2ncn(C)c12,ODFQAGDKKILOOZ-UHFFFAOYSA-N
rxn:4:216370:226511,O=[N+]([O-])c1[nH]cnc1-c1cc(Cl)cnc1OCC1CC1,PJKOZSZQPFCMSE-UHFFFAOYSA-N
rxn:4:218184:226511,Fc1cc2nn[nH]c2c(-c2cc(Cl)cnc2OCC2CC2)c1F,IJFKVRKTQVDDKR-UHFFFAOYSA-N
rxn:4:211314:226110,Cc1ccc(OCC(C)C)c(-c2cncc3ncsc23)c1,BXRXUMJEDRSOCA-UHFFFAOYSA-N
rxn:4:208648:228011,Clc1cccc(C2CC2)c1-c1c(-c2nccs2)ccnc1Cl,NCMYSEDMFCASNU-UHFFFAOYSA-N
rxn:4:189073:229193,Cc1cnc(OCC2CC2)c(-c2c(F)cncc2Cl)c1,VDLLHMPYDUSCSH-UHFFFAOYSA-N
rxn:4:211314:227332,CC(C)Oc1ccc(Cl)cc1-c1cncc2ncsc12,ZNUGMESYFRTZBJ-UHFFFAOYSA-N
rxn:4:218238:225619,Cn1cnc2cncc(-c3ccc(Cl)cc3OC3CCCC3)c21,TYCWNQTYABQGTQ-UHFFFAOYSA-N
rxn:4:211341:226511,Clc1cnc(OCC2CC2)c(-c2c(Cl)ccc3nsnc23)c1,ZIEQYVVNQDGQPS-UHFFFAOYSA-N
rxn:4:208648:228234,Fc1nccc(C2CC2)c1-c1c(-c2nccs2)ccnc1Cl,BARSOXMAIUUGGQ-UHFFFAOYSA-N
rxn:4:206887:226336,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)c(C)cc2-c2cc(C#N)c(C3CC3)cc2Cl)n1,SPULHQZLTFRBPP-UHFFFAOYSA-N
rxn:4:211355:226324,Fc1cc2nsnc2c(-c2cccnc2OC2CCCC2)c1F,BLXILRIPDWNYAD-UHFFFAOYSA-N
rxn:4:208648:223112,CC(C)c1ccc2[nH]ncc2c1-c1c(-c2nccs2)ccnc1Cl,BGTXNGMTXKMEEL-UHFFFAOYSA-N
rxn:4:208071:226511,FC(F)(F)c1nc[nH]c1-c1cc(Cl)cnc1OCC1CC1,XVEUVXXHKBMPPZ-UHFFFAOYSA-N
rxn:4:192069:226259,CCCCOc1ccc(-c2cc(CC)cc(F)c2[N+](=O)[O-])cc1Cl,YHEWLKMSVPIEEB-UHFFFAOYSA-N
rxn:4:211314:227253,CCCOc1ccc(Cl)cc1-c1cncc2ncsc12,FRDQJKFPXQQBMJ-UHFFFAOYSA-N
rxn:4:179709:229279,Clc1ccc(OC2CCC2)c(-c2cncnc2Cl)c1,ZCOBGNLWTXNLJH-UHFFFAOYSA-N
rxn:4:195922:228567,CCC(C)c1sccc1-c1c(-c2ccco2)ccnc1Cl,KRVZHCDUXHQACB-UHFFFAOYSA-N
rxn:4:210377:226422,COc1ccc2ncc(Cl)c(-c3cc(F)ccc3N3CCCC3)c2n1,CFTJPEZPIGFYJF-UHFFFAOYSA-N
rxn:4:208071:226119,Cc1ccc(OCC2CC2)c(-c2[nH]cnc2C(F)(F)F)c1,WMLOTTNKGANVHG-UHFFFAOYSA-N
rxn:4:195922:223112,CC(C)c1ccc2[nH]ncc2c1-c1c(-c2ccco2)ccnc1Cl,DSTFSQKXZOUDSF-UHFFFAOYSA-N
rxn:2:143658:127632,CCc1nn(-c2cccnc2)c(NC(C)c2c(C)[nH][nH]c2=O)c1C1(C)CC1,QXQANUIZPAPULP-UHFFFAOYSA-N
rxn:2:162511:76375,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2nc(-c3ccc[nH]3)cs2)n1,NWOPOAMNYLCJLP-UHFFFAOYSA-N
rxn:2:166249:134328,CCc1nn(-c2cccc(C)n2)c(NC(CC)c2scnc2C)c1C1CC1,USIPKSWBZLRUDT-UHFFFAOYSA-N
rxn:2:159506:164917,CC(C)C(Nc1cn(C)nc1-c1nc2ccccc2[nH]1)c1cccc2ncn(C3CC3)c12,VTLLSFFCXNMCDF-UHFFFAOYSA-N
rxn:2:162180:109244,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(c2cn[nH]c2)C(C)C)n1,ZZYTWJHFVYHDHK-UHFFFAOYSA-N
rxn:2:142766:115654,CCc1c(C)nn(-c2cccc(C(C)C)n2)c1NC(C)c1cnn(C)n1,IKRBSXHWTRIFEN-UHFFFAOYSA-N
rxn:2:162180:80217,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cccc3nccnc23)n1,IMRKGFOEKBGRBW-UHFFFAOYSA-N
rxn:2:142766:138811,CCc1c(C)nn(-c2cccc(C(C)C)n2)c1NC(C)c1ncn2ccsc12,PXCPUXBQIWWQTE-UHFFFAOYSA-N
rxn:2:146329:164917,Cc1cccc(C)c1-c1cnn2c(NC(c3cccc4ncn(C5CC5)c34)C(C)C)ncnc12,NYGIMAADIKQCHW-UHFFFAOYSA-N
rxn:2:151276:137784,CCc1cccc(-n2nc(C)c(CC)c2NC(c2ncnn2C)C2CC2)n1,VEXYCXUEUFRYPB-UHFFFAOYSA-N
rxn:2:149908:121185,CCc1cccc(-n2nc3c(c2NC(C)c2cc4cnn(C)c4cn2)C(C)CC3)n1,XVGLYGFLXVWBOX-UHFFFAOYSA-N
rxn:2:150476:134328,CCc1c(C)nn(-c2cnccc2OC)c1NC(CC)c1scnc1C,ODDYBMYXJKLVHV-UHFFFAOYSA-N
rxn:2:147561:121440,CCc1ccc(-n2nc3c(c2NC(C)c2cn4ncnc4cc2C)C(C)CC3)nc1,RQBMBAPKYJSLNY-UHFFFAOYSA-N
rxn:2:146467:117713,CCc1nn(-c2cc(C)ccn2)c(NC(c2nnn[nH]2)C2CC2)c1C(C)C,LMVWAYHDGVILKC-UHFFFAOYSA-N
rxn:2:151773:121440,Cc1cnc(-n2nc3c(c2NC(C)c2cn4ncnc4cc2C)C(C)CC3)cc1C,KTRJYNNYJAQJOI-UHFFFAOYSA-N
rxn:2:152339:165421,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2cc3ncccc3[nH]c2=O)c1,GVAAVSSCMFQKGH-UHFFFAOYSA-N
rxn:2:159344:126333,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1cn(C)c2cnccc12,KSVZLYQJVIPMEU-UHFFFAOYSA-N
rxn:2:144855:76549,Cc1cc(C)nc(-n2nc3c(c2NC(C)c2ccnc4c2cnn4C)C(C)CC3)c1,WWQHTDVLWKJYQR-UHFFFAOYSA-N
rxn:2:159344:144730,Cc1c(C(C)Nc2cnn(-c3ccncc3C3CC3)c2C2CC2)cnc2nccnc12,KEAWEWJTRKYIHQ-UHFFFAOYSA-N
rxn:2:146543:114288,CCC(Nc1c(C(C)C)c(C)nn1-c1cnccc1C)c1ncnn1C,LSPLFTFDHZKYNY-UHFFFAOYSA-N
rxn:2:159535:155498,COc1cnccc1-n1ncc(NC(C)c2sccc2-c2nccc3[nH]ncc23)c1CC(C)C,IZQTVRIAYLHMFV-UHFFFAOYSA-N
rxn:2:66606:127632,CCc1nn(-c2ccccn2)c(NC(C)c2c(C)[nH][nH]c2=O)c1C(C)C,ASEAUHHEAUZHGD-UHFFFAOYSA-N
rxn:2:162180:161137,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cc(-c3cccc4cn[nH]c34)cs2)n1,GPEQAHPRVGSPKE-UHFFFAOYSA-N
rxn:2:162180:73901,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2ncnc3ccsc23)n1,LNNHSBDYEHYZDC-UHFFFAOYSA-N
rxn:2:149908:73901,CCc1cccc(-n2nc3c(c2NC(C)c2ncnc4ccsc24)C(C)CC3)n1,XOLYVPOVTLUAQC-UHFFFAOYSA-N
rxn:2:148136:141514,CCc1cccc(-n2nc(C3CC3)c(C)c2NC(C)c2cnc3cncc(OC)n23)n1,FNEFUQUXPIYAOP-UHFFFAOYSA-N
rxn:2:166350:129116,Cc1cccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc3n(c2=O)CCS3)n1,QWEFKPPHJQLFKL-UHFFFAOYSA-N
rxn:2:143752:120359,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2cc(C)c3ncnn3c2)c1,AACPHHVENDDDNV-UHFFFAOYSA-N
rxn:2:165856:127632,Cc1ccncc1-n1nc(C)c(C2(C)CC2)c1NC(C)c1c(C)[nH][nH]c1=O,IWSCQTYQSWVJLU-UHFFFAOYSA-N
rxn:2:159344:149017,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1cccc2cncnc12,VUYXXXUDHJDUMH-UHFFFAOYSA-N
rxn:2:145724:148899,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2cc3c(=O)nc[nH]c3s2)c1C1CC1,NBTVKLWFYDTIDI-UHFFFAOYSA-N
rxn:2:158735:95781,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-n3ccc(C)n3)cs2)c1,HRIHQPIOUHQLHX-UHFFFAOYSA-N
rxn:2:107955:167290,c1csc(C(CSc2nnc3c(n2)CCCC3)Nc2ncc3nnn(C4CCCC4)c3n2)c1,BGAZRJZKDLCARQ-UHFFFAOYSA-N
rxn:2:158472:99165,CCc1c(C)nn(-c2cc(C)c(C)cn2)c1NC(C)c1sc2ncnn2c1C,RLLZBODBVHSFKC-UHFFFAOYSA-N
rxn:2:151251:134328,CCC(Nc1cnn(-c2cccnc2OC)c1C1CC1)c1scnc1C,TZHNCGUSJJRKCU-UHFFFAOYSA-N
rxn:2:151276:134812,CCc1cccc(-n2nc(C)c(CC)c2NC2CCCc3ncncc32)n1,OZLMHUKEEKSCGV-UHFFFAOYSA-N
rxn:1:48190:38284,Cn1nc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Br)c3)nn2)cc1Br,ZHYFIBDVUNNSQH-UHFFFAOYSA-N
rxn:1:47232:14753,Cn1nc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)cc1F,RXPGDGONFOXVRM-UHFFFAOYSA-N
rxn:1:62314:23518,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(-c4oc5ncccc5c4N)nn3)O[C@H]1C2,FOCQTOMYQGCTGT-UMTBDFCGSA-N
rxn:1:41656:3642,Cc1cc([C@@](C)(O)c2cn(CC=Cc3cc(F)c(Cl)cc3Cl)nn2)no1,GMSWFNFNDZGVOV-QGZVFWFLSA-N
rxn:1:50351:39393,Cc1cc(C2C(Cn3cc(-c4ccncc4F)nn3)C2(F)F)c(Cl)cc1N,SHRFXTFETIWHOH-UHFFFAOYSA-N
rxn:1:50419:32736,Cc1cc(Cl)nc(-c2cn(CC3C(c4ccc(N)c(Cl)c4Cl)C3(F)F)nn2)c1,SYCHAEPAPGCABR-UHFFFAOYSA-N
rxn:1:42388:39721,Nc1cc(=O)n(Cc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)c(=O)[nH]1,WLBBTNBCBBSMIX-UHFFFAOYSA-N
rxn:1:57566:37886,Cn1c(Br)cnc1-c1cn(CCCc2cc(Cl)c(Cl)cc2Cl)nn1,XGENDHUXMZUMDJ-UHFFFAOYSA-N
rxn:1:50100:5462,Cc1cc(C)nc(-c2cn(CC3C(c4cc(Cl)cc(Cl)c4Cl)C3(F)F)nn2)n1,SDDCBEFSFSORMX-UHFFFAOYSA-N
rxn:1:50095:1886,Cc1cc(N)nc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)c1,WLAMNSOKFWYAIG-UHFFFAOYSA-N
rxn:1:47240:38284,Cn1nc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)c(Cl)c3)nn2)cc1Br,RKXURULTEWKUPE-UHFFFAOYSA-N
rxn:1:39995:3645,Cc1cc([C@](C)(O)c2cn(CC=Cc3ccc(Cl)c(Cl)c3)nn2)no1,PFDNLFXZSSFTKT-KRWDZBQOSA-N
rxn:1:45809:32301,Cc1nc(Br)cc(-c2cn(CCC=Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,PEGHUXSVQJGETM-UHFFFAOYSA-N
rxn:1:50353:31878,Cc1c(N)ccc(C2C(Cn3cc(CB4OC(C)(C)C(C)(C)O4)nn3)C2(F)F)c1Cl,CXEVROQNQGINNO-UHFFFAOYSA-N
rxn:1:57573:37886,Cn1c(Br)cnc1-c1cn(CCCc2cc(Cl)cc(Cl)c2Cl)nn1,WMUWHTOLIVICIP-UHFFFAOYSA-N
rxn:1:46977:2783,Cc1cc(-c2cn(CC(O)C(O)c3ccc(Cl)cc3Cl)nn2)n[nH]1,KSLYNRSEKBWUPG-UHFFFAOYSA-N
rxn:1:47240:37912,Cn1nc(Br)c(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,IABQUWQJOCOFCC-UHFFFAOYSA-N
rxn:1:44254:8807,CC(Cl)c1cn(CCC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,BUDSINMTYDLHMZ-UHFFFAOYSA-N
rxn:1:50095:6378,CCc1cc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)ncn1,LTNISAAUHVPUKC-UHFFFAOYSA-N
rxn:1:47232:2783,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)n[nH]1,MYVJKKSDFYCBAC-UHFFFAOYSA-N
rxn:1:48182:38284,Cn1nc(-c2cn(CC(O)C(O)c3ccc(Cl)cc3Br)nn2)cc1Br,UPNUBZWHAUIWPH-UHFFFAOYSA-N
rxn:1:45801:38857,Cc1nc(-c2cn(CCC=Cc3cc(Cl)cc(Cl)c3Cl)nn2)ncc1Br,MMWHBQPOCCVWEZ-UHFFFAOYSA-N
rxn:1:48273:17558,Cc1cc(-c2cn(CC(O)C(O)c3c(Cl)cc(Cl)cc3Cl)nn2)nn1C(C)C(C)C,QHSKVZBQBIUDED-UHFFFAOYSA-N
rxn:1:55171:20555,Cc1ccc(Br)c(C2CC2Cn2cc(-c3cnc(Cl)c(I)c3N)nn2)c1,RVYDXFFQGCHYCH-UHFFFAOYSA-N
rxn:1:62314:31802,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(COc4ccc(C=O)cc4I)nn3)O[C@H]1C2,YIJKBGWWAIABFY-LYEARQEZSA-N
rxn:1:43649:39730,CCOc1cn(CC#Cc2cc(Br)ccc2Cl)nn1,KRQFOZCAWBFQPD-UHFFFAOYSA-N
rxn:1:40265:8628,Cn1cc(Cl)c(-c2cn(CC=Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,AVYFSCPNLDNCCB-UHFFFAOYSA-N
rxn:1:53902:38857,Cc1nc(-c2cn(CCC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)ncc1Br,QXANVVDFBMEWHC-UHFFFAOYSA-N
rxn:1:41653:5997,Clc1cc(Cl)c(C=CCn2cc(Cn3ccc(I)n3)nn2)c(Cl)c1,OMJMGPQHYLCIHB-UHFFFAOYSA-N
rxn:1:48191:38284,Cn1nc(-c2cn(CC(O)C(O)c3ccc(Cl)c(Br)c3)nn2)cc1Br,NHYIWGOBIITYRA-UHFFFAOYSA-N
rxn:1:46977:38284,Cn1nc(-c2cn(CC(O)C(O)c3ccc(Cl)cc3Cl)nn2)cc1Br,XCTKLHGNEHYCAE-UHFFFAOYSA-N
rxn:1:50351:38744,Cc1cc(C2C(Cn3cc(-c4cc(Cl)ncc4F)nn3)C2(F)F)c(Cl)cc1N,AJRYXCQUZVWQCJ-UHFFFAOYSA-N
rxn:1:57738:27741,CC1(C)OB(c2cnc(-c3cn(CCCc4cc(Cl)cc(Cl)c4O)nn3)nc2)OC1(C)C,SHAZTKYIXBSQAO-UHFFFAOYSA-N
rxn:1:47241:7264,Cn1cc(Br)nc1-c1cn(CC(O)C(O)c2cc(Cl)c(F)c(Cl)c2)nn1,LMUJJTQAWMEBNH-UHFFFAOYSA-N
rxn:1:47230:17558,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)nn1C(C)C(C)C,GKLRPIZSVPYHOT-UHFFFAOYSA-N
rxn:1:44242:29503,OCC(O)c1cn(CCC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,UJDKHEMLUAMOLZ-UHFFFAOYSA-N
rxn:1:47232:17558,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)nn1C(C)C(C)C,CQICIGXTFCCADT-UHFFFAOYSA-N
rxn:1:47233:17558,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(F)c3Cl)nn2)nn1C(C)C(C)C,JSXDHOLWGVXCFD-UHFFFAOYSA-N
rxn:1:50351:39921,Cc1cc(C2C(Cn3cc(-c4ccc(I)nn4)nn3)C2(F)F)c(Cl)cc1N,XNDUSZPZBDOBAH-UHFFFAOYSA-N
rxn:1:48280:17558,Cc1cc(-c2cn(CC(O)C(O)c3c(Cl)ccc(Cl)c3Cl)nn2)nn1C(C)C(C)C,IBAIRFFRUYKROG-UHFFFAOYSA-N
rxn:1:46991:38284,Cn1nc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3)nn2)cc1Br,QVEWAGSZFIRXPO-UHFFFAOYSA-N
rxn:1:47233:38284,Cn1nc(-c2cn(CC(O)C(O)c3cc(Cl)cc(F)c3Cl)nn2)cc1Br,CULIADZNGOQLGH-UHFFFAOYSA-N
rxn:2:163911:84000,CCc1c(C)nn(-c2cncc(C3CC3)c2)c1NC(C)c1nc(-c2cccs2)c[nH]1,AZUCCNKJJJYNOJ-UHFFFAOYSA-N
rxn:2:149908:117221,CCc1cccc(-n2nc3c(c2NC(C)c2n[nH]c4ccnn24)C(C)CC3)n1,DUXXCRZCVUZYHL-UHFFFAOYSA-N
rxn:2:154550:155498,CCCc1c(NC(C)c2sccc2-c2nccc3[nH]ncc23)cnn1-c1ccncc1C1CC1,UZIGNTIRCXMTFJ-UHFFFAOYSA-N
rxn:2:151276:103159,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nc(C)cs2)n1,OBGNOOLQKJWWOP-UHFFFAOYSA-N
rxn:2:151164:137784,CCc1nn(-c2cnccc2C)c(NC(c2ncnn2C)C2CC2)c1C1CC1,NFZWLQOXVDLYQG-UHFFFAOYSA-N
rxn:2:158735:157191,Cc1ccnc(-n2nc(C)c(C3CC3)c2NC(C)c2ccc(-c3ccncc3)[nH]c2=O)c1,DYSGSALNKRNMKX-UHFFFAOYSA-N
rxn:2:149908:89226,CCc1cccc(-n2nc3c(c2NC(C)c2cnc4c(ccn4C)n2)C(C)CC3)n1,HZVFGECNHFMWLX-UHFFFAOYSA-N
rxn:2:162180:132604,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2ccc3nccnc3n2)n1,NACZDLCZBDJFEB-UHFFFAOYSA-N
rxn:2:162511:134328,CCC(Nc1c(C(C)C)c(C)nn1-c1cccc(C)n1)c1scnc1C,WOTWFNWSNJIVHV-UHFFFAOYSA-N
rxn:2:165549:99165,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2sc3ncnn3c2C)c1C1CC1,ULHNSGBZYZVMSF-UHFFFAOYSA-N
rxn:2:149908:93598,C=C=Cc1cnc(C(C)Nc2c3c(nn2-c2cccc(CC)n2)CCC3C)s1,LOTJWALPDFKAAH-UHFFFAOYSA-N
rxn:2:163605:76375,Cc1ccnc(-n2nc(C)c(C3CCC3)c2NC(C)c2nc(-c3ccc[nH]3)cs2)c1,LRFPAGSJFGSNJS-UHFFFAOYSA-N
rxn:2:148755:127632,Cc1cnccc1-n1nc(C)c(C2(C)CC2)c1NC(C)c1c(C)[nH][nH]c1=O,IERQSJRJNSFEKR-UHFFFAOYSA-N
rxn:2:166249:152915,CCc1nn(-c2cccc(C)n2)c(NC(C)c2cc3cnccc3[nH]c2=O)c1C1CC1,UAUNBHKGVAKATL-UHFFFAOYSA-N
rxn:2:151980:134774,CCc1c(C)nn(-c2cnccc2C)c1NC(CC)c1cccnc1C,MYDZKPSGTOJIPS-UHFFFAOYSA-N
rxn:2:142766:102564,CCc1c(C)nn(-c2cccc(C(C)C)n2)c1NC(c1cn[nH]c1)C1CC1,FTWKHAVHOIQAHQ-UHFFFAOYSA-N
rxn:2:161170:115610,Cc1cnc(-n2nc(C)c(C(C)C)c2NC(C)c2nn[nH]c2C)c(C)c1,ALCKBYKWCJBBKF-UHFFFAOYSA-N
rxn:2:162511:76314,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2ncncc2C)n1,QAZZAKIQWWRMIA-UHFFFAOYSA-N
rxn:2:149220:110571,CCc1nn(-c2cnccc2C)c(NC(C)c2[nH]cnc2C)c1C(C)C,MDLCRADFEIOSDS-UHFFFAOYSA-N
rxn:2:156899:105881,CCc1ccc(-n2nc(C)c(CC)c2NC(C)c2cnc3ncnn3c2C)nc1,ACVJPYXMHKMHLD-UHFFFAOYSA-N
rxn:2:158558:76375,CCc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2nc(-c3ccc[nH]3)cs2)nc1,WOHNJDBGVXDULS-UHFFFAOYSA-N
rxn:2:152339:110539,CCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2nsnc2C)c1,ZQDVNXWFTMIASY-UHFFFAOYSA-N
rxn:2:160079:156781,COc1cnccc1-n1ncc(NC(C)c2sccc2-c2c[nH]c3cnccc23)c1C1CCC1,AMBXDGYCTJMXRD-UHFFFAOYSA-N
rxn:2:159344:93716,Cc1nnc(-c2ccc(C(C)Nc3cnn(-c4ccncc4C4CC4)c3C3CC3)s2)[nH]1,RFMKUUKEFCZYTA-UHFFFAOYSA-N
rxn:2:154550:136306,CCCc1c(NC(C)c2cncc3cn[nH]c23)cnn1-c1ccncc1C1CC1,UJGXKYDIMWYARH-UHFFFAOYSA-N
rxn:2:159344:155264,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1cccnc1S(C)(=O)=O,YJGHEKGCVRFTGE-UHFFFAOYSA-N
rxn:2:154550:160722,CCCc1c(NC(C)c2sccc2-c2cccc3[nH]ncc23)cnn1-c1ccncc1C1CC1,HQBXCPZHDUWBIT-UHFFFAOYSA-N
rxn:2:160786:127632,Cc1ccncc1-n1nc(C)c(C2CCC2)c1NC(C)c1c(C)[nH][nH]c1=O,AXJBMFSEWOSTQR-UHFFFAOYSA-N
rxn:2:149908:72984,CCc1cccc(-n2nc3c(c2NC(C)c2noc4ncccc24)C(C)CC3)n1,LANRKCLTPWNNAY-UHFFFAOYSA-N
rxn:2:162511:161231,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cnc3scnn3c2=O)n1,PXSQMHMXWMKFBA-UHFFFAOYSA-N
rxn:2:162180:132933,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cc3c(OC)ncnn3c2)n1,YSJDDLHOOCXXAX-UHFFFAOYSA-N
rxn:2:157259:102564,CCc1c(C)nn(-c2cc(C)cc(OC)n2)c1NC(c1cn[nH]c1)C1CC1,OHYDTWQNSGXWJT-UHFFFAOYSA-N
rxn:2:149869:152915,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cc3cnccc3[nH]c2=O)nc1,ZYDCUSMZLAJCMA-UHFFFAOYSA-N
rxn:2:145724:168636,Cc1ccncc1-c1ccsc1C(C)Nc1cnn(-c2ccncc2C(C)C)c1C1CC1,BKNWDLUZHNFQTP-UHFFFAOYSA-N
rxn:2:168309:141514,CCc1nn(-c2ccccn2)c(NC(C)c2cnc3cncc(OC)n23)c1C1CCC1,ANXKTPJHPSGEOQ-UHFFFAOYSA-N
rxn:2:143752:76314,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2ncncc2C)c1,OGJALNVFJXZQNW-UHFFFAOYSA-N
rxn:2:149908:135440,CCc1cccc(-n2nc3c(c2NC(C)c2n[nH]c4cc(C)ncc24)C(C)CC3)n1,OXGRFTRCYNIXIQ-UHFFFAOYSA-N
rxn:2:162381:80853,CC(C)c1c(NC(C)c2nccc3cc[nH]c23)cnn1-c1ccncc1C1CC1,NXVZAORSLXNJGP-UHFFFAOYSA-N
rxn:2:165596:161231,Cc1ccnc(-n2nc(C)c(C3(C)CC3)c2NC(C)c2cnc3scnn3c2=O)c1,PSQVEZRFXJOVSD-UHFFFAOYSA-N
rxn:5:198245:228435:226394,CSc1ccc(F)c(F)c1-c1c(-c2cncc(-c3ccccn3)c2)ccnc1C,HTJYGLZLFCEHLD-UHFFFAOYSA-N
rxn:5:198443:228585:227653,c1cc(C2CC2)c(-c2csc3nccc(-c4cncc(-c5cscn5)c4)c23)cn1,CCHPHHYKAOJEQI-UHFFFAOYSA-N
rxn:5:198248:227620:229239,CSc1ccsc1-c1c(-c2cc(-n3ccnc3C)cs2)ccnc1C,QFZVWDNCKGMGLY-UHFFFAOYSA-N
rxn:5:198443:226159:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3cccc(N4CCCCC4)c3)c12,BIMLJZPELGXFFS-UHFFFAOYSA-N
rxn:5:198248:227392:229239,CSc1ccsc1-c1c(-c2cncc(-n3cccc3)c2)ccnc1C,BWHQULCSXKNKJN-UHFFFAOYSA-N
rxn:5:195451:222981:229013,CC(=O)c1ccnc(-c2ccnc(NC3CCCCC3)c2)c1-c1sccc1C1CC1,QXTKBLHKRLAPLC-UHFFFAOYSA-N
rxn:5:198443:227650:228812,CSc1cccc(F)c1-c1ccnc2scc(-c3cncc(-c4cncs4)c3)c12,VZACPCOZFXNHCH-UHFFFAOYSA-N
rxn:5:198245:229239:226372,CSc1ccsc1-c1c(-c2ccnc(-c3ccccn3)c2)ccnc1C,OWBLCKCHPWKNOW-UHFFFAOYSA-N
rxn:5:198248:226680:229235,COc1ccsc1-c1c(-c2cc(-n3cccc3)ncc2F)ccnc1C,SFCSSVHHZBBEGJ-UHFFFAOYSA-N
rxn:5:198245:229012:225652,Cc1nccc(-c2cncc(N3CCCC(C)C3)c2)c1-c1sccc1C(C)C,WNYYFTVHUFECFC-UHFFFAOYSA-N
rxn:5:198444:227034:227020,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(C#CC4CC4)c3)c12,BPJBUSWQUWHQRD-UHFFFAOYSA-N
rxn:5:198443:228593:227653,c1cc(-c2csc3nccc(-c4cncc(-c5cscn5)c4)c23)c(C2CC2)cn1,ROHDVZGLGJCBLW-UHFFFAOYSA-N
rxn:5:198248:226404:229238,CSc1sccc1-c1c(-c2cccc(-c3ncccn3)c2)ccnc1C,YZSCEFASVLGWCQ-UHFFFAOYSA-N
rxn:5:198444:227034:227647,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3ccnc(-c4cscn4)c3)c12,LTPIIQRYQVFKDO-UHFFFAOYSA-N
rxn:5:198443:226422:229281,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cnc(F)cn4)c23)c1,UFTCCFOGYUAUHP-UHFFFAOYSA-N
rxn:5:198248:225462:229013,Cc1nccc(-c2cccc(N3CCC(C)CC3)c2)c1-c1sccc1C1CC1,WAZUAYMGBFLZFG-UHFFFAOYSA-N
rxn:5:198443:228554:227730,CCOc1ccccc1-c1csc2nccc(-c3cn(-c4nccs4)nc3C)c12,ONUMDYWPNLJKGI-UHFFFAOYSA-N
rxn:5:198444:227647:228991,CCCc1sccc1-c1ccnc2occ(-c3ccnc(-c4cscn4)c3)c12,AAUPBTPQNVGCEJ-UHFFFAOYSA-N
rxn:5:198245:229012:227300,Cc1nccc(-c2cncc(OC3CCC3)c2)c1-c1sccc1C(C)C,RNXACOSVNKSVSZ-UHFFFAOYSA-N
rxn:5:195450:228812:225455,CSc1cccc(F)c1-c1c(C(C)=O)ccnc1-c1cc(N2CCCCC2)ccc1C,NWBJIXIGPBKTQO-UHFFFAOYSA-N
rxn:5:198248:225455:227034,Cc1ccc(N2CCCCC2)cc1-c1ccnc(C)c1-c1c(C#N)cccc1C1CC1,XURVRRVMDSPZMP-UHFFFAOYSA-N
rxn:5:198443:227729:228631,Cc1nn(-c2cscn2)cc1-c1csc2nccc(-c3ccsc3C3CCC3)c12,CEBINONFWQGGKU-UHFFFAOYSA-N
rxn:5:198245:223112:225462,Cc1nccc(-c2cccc(N3CCC(C)CC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,XLMRJTPGELNKSQ-UHFFFAOYSA-N
rxn:5:195451:228117:228623,CC(=O)c1ccnc(-c2cncc(OC(C)C)c2)c1-c1sccc1C1CCC1,WEMNNTHNMFHILW-UHFFFAOYSA-N
rxn:5:195450:227113:225652,CC(=O)c1ccnc(-c2cncc(N3CCCC(C)C3)c2)c1-c1cc(C2CC2)c(F)cc1C,NGFFXBGMJXLFFT-UHFFFAOYSA-N
rxn:5:198444:228020:227636,Fc1cccc(C2CC2)c1-c1coc2nccc(-c3ccc(-c4cnccn4)s3)c12,RKUOWVTZIQQEQH-UHFFFAOYSA-N
rxn:5:198443:225652:227128,CC1CCCN(c2cncc(-c3csc4nccc(-c5ccccc5-c5cccs5)c34)c2)C1,YFBMBRDLQSWXRC-UHFFFAOYSA-N
rxn:5:198443:227034:227637,Cc1nn(-c2ccoc2)cc1-c1ccnc2scc(-c3c(C#N)cccc3C3CC3)c12,RYNBPQHGEPJXRZ-UHFFFAOYSA-N
rxn:5:195451:227300:228623,CC(=O)c1ccnc(-c2cncc(OC3CCC3)c2)c1-c1sccc1C1CCC1,XKVKKOPEUISSNC-UHFFFAOYSA-N
rxn:5:198245:223112:226375,Cc1nccc(-c2cccc(-c3nccn3C)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,KMOXJEZYUHTEEO-UHFFFAOYSA-N
rxn:5:198245:229203:227396,CCc1ccsc1-c1c(-c2ccnc(-c3cccs3)c2)ccnc1C,FQADYJSIRGHWEG-UHFFFAOYSA-N
rxn:5:198245:227034:226395,Cc1nccc(-c2cncc(N3CCCCC3)c2)c1-c1c(C#N)cccc1C1CC1,REIURHWTHYYDSA-UHFFFAOYSA-N
rxn:5:198248:225439:223112,Cc1nccc(-c2cccc(C(C)N3CCCC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,SGALGGVGZKQXEX-UHFFFAOYSA-N
rxn:5:198443:227379:227730,Cc1nn(-c2nccs2)cc1-c1ccnc2scc(-c3cccnc3N3CCCC3)c12,MKGBOLDIZMOBGU-UHFFFAOYSA-N
rxn:5:195451:225656:228007,CC(=O)c1ccnc(-c2cncc(N3CCCCC3C)c2)c1-c1cc(F)ccc1C1CC1,KTDBTKAHHXEXFA-UHFFFAOYSA-N
rxn:5:195450:227113:223294,CC(=O)c1ccnc(-c2csc(N3CCNCC3)n2)c1-c1cc(C2CC2)c(F)cc1C,MAFNJKGUDDUVQB-UHFFFAOYSA-N
rxn:5:198443:229336:227914,CC(C)Oc1ccccc1-c1ccnc2scc(-c3cncs3)c12,SSTOUJRGVXPFNH-UHFFFAOYSA-N
rxn:5:198443:228261:227653,CSc1ccc(F)c(C)c1-c1csc2nccc(-c3cncc(-c4cscn4)c3)c12,FDKQKAKASYMGDJ-UHFFFAOYSA-N
rxn:5:191516:229239:225472,COC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1sccc1SC,WLCISKOMUGFJLC-UHFFFAOYSA-N
rxn:5:198443:225652:227129,CC1CCCN(c2cncc(-c3csc4nccc(-c5ccccc5-c5ccco5)c34)c2)C1,GZOBMFUBYHHWNB-UHFFFAOYSA-N
rxn:5:198443:226422:229337,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cnco4)c23)c1,ILMRHYBRMXCFNV-UHFFFAOYSA-N
rxn:5:198444:228261:227729,CSc1ccc(F)c(C)c1-c1coc2nccc(-c3cn(-c4cscn4)nc3C)c12,KNZYILSOOLPOKX-UHFFFAOYSA-N
rxn:5:198443:227651:228812,CSc1cccc(F)c1-c1ccnc2scc(-c3cncc(-c4nccs4)c3)c12,WJHYPUWDPZJUFZ-UHFFFAOYSA-N
rxn:5:198248:227396:228407,COc1ccc(F)c(F)c1-c1c(-c2ccnc(-c3cccs3)c2)ccnc1C,VHZXWSLKPFVJBH-UHFFFAOYSA-N
rxn:5:198248:225668:229239,CSc1ccsc1-c1c(-c2cccc(-c3cc(F)ccn3)c2)ccnc1C,ATSCSVJZGAQZEK-UHFFFAOYSA-N
rxn:5:198245:228812:225655,CSc1cccc(F)c1-c1c(-c2cncc(N3CCC(C)CC3)c2)ccnc1C,KNMOTUUTAMXYNU-UHFFFAOYSA-N
rxn:4:192564:229242,Cc1ncncc1-c1cc(Cl)ccc1C1(C#N)CCC1,XTWMQWIMFHMNPL-UHFFFAOYSA-N
rxn:4:210399:226422,COc1nc2c(-c3cc(F)ccc3N3CCCC3)c(F)cnc2cc1F,SJFKMJJVZLISFH-UHFFFAOYSA-N
rxn:4:195922:228020,Fc1cccc(C2CC2)c1-c1c(-c2ccco2)ccnc1Cl,FORMBPCIAVZARZ-UHFFFAOYSA-N
rxn:4:208648:229012,CC(C)c1ccsc1-c1c(-c2nccs2)ccnc1Cl,XGCFAYOXMJSBIN-UHFFFAOYSA-N
rxn:4:179151:227793,O=[N+]([O-])c1cc(-c2ccc(OC3CC3)cc2)c(F)cc1Cl,BRWGDOASKUPVFF-UHFFFAOYSA-N
rxn:4:218238:226311,CCCOc1ccc(C)c(F)c1-c1cncc2ncn(C)c12,ZCSZILHPLFJGPI-UHFFFAOYSA-N
rxn:4:210377:226421,COc1ccc2ncc(Cl)c(-c3ccc(Cl)cc3N3CCCC3)c2n1,FWSSUJGKEZHUCL-UHFFFAOYSA-N
rxn:4:211314:226141,c1ccc(-c2cncc3ncsc23)c(OC2CCCC2)c1,FWJHIVVBLKRRQY-UHFFFAOYSA-N
rxn:4:210377:227082,COc1ccc2ncc(Cl)c(-c3ccccc3N3CCCC3)c2n1,SUBUCZVRKVWOKV-UHFFFAOYSA-N
rxn:4:218113:225310,FC(F)(F)c1cc(-c2cn3ncnc3cc2Cl)c(C2CC2)cc1Cl,QBSOJUIKQFCERM-UHFFFAOYSA-N
rxn:4:220837:227082,N#Cc1ncnc2[nH]cc(-c3ccccc3N3CCCC3)c12,BFLFHCMCGPUGGS-UHFFFAOYSA-N
rxn:4:208648:229015,CC(C)c1sccc1-c1c(-c2nccs2)ccnc1Cl,SFSPLFPVTVVWCH-UHFFFAOYSA-N
rxn:4:210377:227034,COc1ccc2ncc(Cl)c(-c3c(C#N)cccc3C3CC3)c2n1,BSIYMLZUOOKGHO-UHFFFAOYSA-N
rxn:4:197404:226655,COc1ccc2ncc(Cl)c(-c3cc(Cl)cnc3N3CCCC3)c2c1,MYLMSDYCZMXFNI-UHFFFAOYSA-N
rxn:4:218132:226511,Clc1cnc(OCC2CC2)c(-c2c(Cl)ccc3nn[nH]c23)c1,RCKRDSPGLYNVAG-UHFFFAOYSA-N
rxn:4:198159:225206,Cc1cc(C2CC2)c(-c2c(F)cncc2Cl)cc1C(F)(F)F,KWGRHSHKGCYARE-UHFFFAOYSA-N
rxn:4:218238:227004,CC(C)COc1ccccc1-c1cncc2ncn(C)c12,QZFRIVVOGWLDGO-UHFFFAOYSA-N
rxn:4:218238:227931,Cn1cnc2cncc(-c3ccccc3OC3CC3)c21,CGZMHIXLYOHVFR-UHFFFAOYSA-N
rxn:4:174977:229193,C#Cc1cccc(OCC2CC2)c1-c1c(F)cncc1Cl,NEZFSXWUBNDWKP-UHFFFAOYSA-N
rxn:4:211314:226324,c1cnc(OC2CCCC2)c(-c2cncc3ncsc23)c1,YHXHXCTWOMNWEG-UHFFFAOYSA-N
rxn:4:218098:223112,CC(C)c1ccc2[nH]ncc2c1-c1cnc2cncc(Cl)n12,MMBDLNJCPZEDAE-UHFFFAOYSA-N
rxn:4:195166:226993,CCCOc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1C,KEILHNXYESPHLY-UHFFFAOYSA-N
rxn:4:211314:226119,Cc1ccc(OCC2CC2)c(-c2cncc3ncsc23)c1,YJKJWOHARGOSSQ-UHFFFAOYSA-N
rxn:4:210382:226422,COc1ccc2ncc(F)c(-c3cc(F)ccc3N3CCCC3)c2n1,UTIVJFTXIUWRSW-UHFFFAOYSA-N
rxn:4:218113:226511,Clc1cnc(OCC2CC2)c(-c2cn3ncnc3cc2Cl)c1,YYGSIAWBBHTEEB-UHFFFAOYSA-N
rxn:4:211147:226301,CCCOc1cc(F)c(C)cc1-c1ncncc1Cl,ZDMYTCKXMBPVFK-UHFFFAOYSA-N
rxn:4:192953:223112,COc1ccc(-c2ccnc(Cl)c2-c2c(C(C)C)ccc3[nH]ncc23)cc1,OWXAJSIANUAHGT-UHFFFAOYSA-N
rxn:4:218238:226257,CCCCOc1ccc(F)cc1-c1cncc2ncn(C)c12,AXCGFPOCYVERIT-UHFFFAOYSA-N
rxn:4:210382:226655,COc1ccc2ncc(F)c(-c3cc(Cl)cnc3N3CCCC3)c2n1,GZXBJPMRWMQRBV-UHFFFAOYSA-N
rxn:4:208648:228022,CC(C)c1ccc(Cl)cc1-c1c(-c2nccs2)ccnc1Cl,MIOMKNQADVFPIA-UHFFFAOYSA-N
rxn:4:208648:228631,Clc1nccc(-c2nccs2)c1-c1ccsc1C1CCC1,RNXMJJJMAWAQJV-UHFFFAOYSA-N
rxn:4:218238:228011,Cn1cnc2cncc(-c3c(Cl)cccc3C3CC3)c21,UNZICJLVRKMVQB-UHFFFAOYSA-N
rxn:4:218238:226141,Cn1cnc2cncc(-c3ccccc3OC3CCCC3)c21,LTMIQAUAPQAIIE-UHFFFAOYSA-N
rxn:4:174842:229177,C#Cc1cccc(OCCC)c1-c1c(F)cncc1F,IDMGJBIWUYRJIO-UHFFFAOYSA-N
rxn:4:211118:226301,CCCOc1cc(F)c(C)cc1-c1nc[nH]c1Cl,QILPUPDROMXSDF-UHFFFAOYSA-N
rxn:1:42377:2190,CNCC(C)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,MBZDICNRTSCYII-UHFFFAOYSA-N
rxn:1:47240:32082,Cn1ncc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,PNYDWNWMZIDWTB-UHFFFAOYSA-N
rxn:1:48178:24164,Cn1ccc(-c2cn(CC(O)C(O)c3ccc(Br)cc3Cl)nn2)n1,DMCVZKXWUKOULZ-UHFFFAOYSA-N
rxn:1:47232:17549,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)nn1CCC(C)C,FLNIHOJXHBTQQX-UHFFFAOYSA-N
rxn:1:42377:38152,CN(C)C1(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)CC1,VIDRVIUATVEOSM-UHFFFAOYSA-N
rxn:1:47232:38284,Cn1nc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)cc1Br,NUKMBIBXFHWYLH-UHFFFAOYSA-N
rxn:1:40254:5997,Fc1cc(Cl)c(C=CCn2cc(Cn3ccc(I)n3)nn2)c(Cl)c1,QYKPNQQHZLWMNU-UHFFFAOYSA-N
rxn:1:47242:37912,Cn1nc(Br)c(-c2cn(CC(O)C(O)c3cc(F)c(Cl)c(Cl)c3)nn2)n1,WOBKXADEECEVHZ-UHFFFAOYSA-N
rxn:1:50095:39280,COc1ccnc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)c1,HDTZZUTUGMOOBW-UHFFFAOYSA-N
rxn:1:42388:38258,O=S(=O)(Cl)NCCc1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,SDQDRGVPYCQBPS-UHFFFAOYSA-N
rxn:1:50095:31425,Cc1cc(N)c(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)cn1,JIOZAYQHHZNUHO-UHFFFAOYSA-N
rxn:1:42379:8789,Clc1cc(Cl)c(Cl)c(C#CCn2cc(CCBr)nn2)c1,RBRRANSQGKTZHZ-UHFFFAOYSA-N
rxn:1:42379:39123,C=CC(O)c1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,LMFNSRRVWIZPDU-UHFFFAOYSA-N
rxn:1:62314:1992,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(COc4nccnc4Cl)nn3)O[C@H]1C2,WYFWKMGDTGULKJ-DXJUNKDGSA-N
rxn:1:50416:27741,CC1(C)OB(c2cnc(-c3cn(CC4C(c5cc(Cl)c(N)cc5Cl)C4(F)F)nn3)nc2)OC1(C)C,AETOERQYOHJQSE-UHFFFAOYSA-N
rxn:1:42388:2189,COCCC(N)c1cn(CC#Cc2cc(Cl)c(Cl)c(Cl)c2)nn1,GXROGHWLJIHSJA-UHFFFAOYSA-N
rxn:1:42388:7262,Cn1cc(Br)c(-c2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,IPTIEHBAGAXMJF-UHFFFAOYSA-N
rxn:1:47240:24164,Cn1ccc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,YDUFUNWGBIJYAS-UHFFFAOYSA-N
rxn:1:47232:24164,Cn1ccc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)n1,YNNNFRDCPFHBDL-UHFFFAOYSA-N
rxn:1:50095:31469,Cc1ncc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)cc1N,QUEVFUAMUXXHGB-UHFFFAOYSA-N
rxn:1:59588:32306,CC1(C)OB(C(F)=C(Cn2cc(Cn3nc(Cl)cc3I)nn2)C(F)(F)F)OC1(C)C,LVGPGZZEEFQNGF-UHFFFAOYSA-N
rxn:1:62314:6348,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(C4(OC(=O)Cl)CCOC4)nn3)O[C@H]1C2,SDQAZEOZYWIDGT-NDJMKTCLSA-N
rxn:1:50095:6389,CCc1cnc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)nc1,QIKNJXYIVHTWDJ-UHFFFAOYSA-N
rxn:1:42407:32421,ClCc1cc(C#CCn2cc(-c3ncc(Br)[nH]3)nn2)ccc1Cl,RXHBNDCGQIRENM-UHFFFAOYSA-N
rxn:1:50419:37733,Cc1cc(Cl)cc(-c2cn(CC3C(c4ccc(N)c(Cl)c4Cl)C3(F)F)nn2)n1,SMRQRXWAVSHXCL-UHFFFAOYSA-N
rxn:1:50416:37733,Cc1cc(Cl)cc(-c2cn(CC3C(c4cc(Cl)c(N)cc4Cl)C3(F)F)nn2)n1,SBSDKYZZXNXWLM-UHFFFAOYSA-N
rxn:1:50095:31930,Cc1cncc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)c1N,ITPVTWRSENDHNW-UHFFFAOYSA-N
rxn:1:40255:8588,Clc1cc(Cl)c(Cl)c(C=CCn2cc(CCC3(CCBr)N=N3)nn2)c1,DYTBATPJPJDNQS-UHFFFAOYSA-N
rxn:1:62314:24560,CCCC(CO)N1CC(c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)CC1=O,GZMGAUVMPSWJDX-KBVXNTHGSA-N
rxn:1:50095:31177,Cc1cc(N)cc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)n1,QIDPCYHOYFDXSD-UHFFFAOYSA-N
rxn:1:43662:31313,O=c1ccc(-c2cn(CC#Cc3cc(Cl)cc(Br)c3)nn2)n[nH]1,JLTKQBGEDWGXHD-UHFFFAOYSA-N
rxn:1:48193:24164,Cn1ccc(-c2cn(CC(O)C(O)c3ccc(F)c(Br)c3)nn2)n1,VHEHPBDXOFCUEG-UHFFFAOYSA-N
rxn:1:62314:674,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(COc4cc(Cl)c(Cl)cc4Cl)nn3)O[C@H]1C2,MJEARZMRHCTEIW-GLWKOTDCSA-N
rxn:1:50095:31224,Cc1nc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)ccc1N,UTPZEDSZKMTGFL-UHFFFAOYSA-N
rxn:1:47240:17558,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)c(Cl)c3)nn2)nn1C(C)C(C)C,CPOHOKKCLPVNOV-UHFFFAOYSA-N
rxn:1:62314:1187,CC1(O)CCN(CCc2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)CC1,WBIZPMAGQFBPQH-OPQBOXTNSA-N
rxn:1:45799:7264,Cn1cc(Br)nc1-c1cn(CCC=Cc2cc(Cl)c(Cl)cc2Cl)nn1,RNPGAPXEMQDIAO-UHFFFAOYSA-N
rxn:1:47241:37912,Cn1nc(Br)c(-c2cn(CC(O)C(O)c3cc(Cl)c(F)c(Cl)c3)nn2)n1,PBQQYFQJTAIOTA-UHFFFAOYSA-N
rxn:5:195450:229239:228583,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1ccnc(C(C)C)c1,ZLWDYLSXSCVKBQ-UHFFFAOYSA-N
rxn:5:195451:225640:229203,CCc1ccsc1-c1c(C(C)=O)ccnc1-c1ccnc(N2CCCCC2C)c1,KRMMZLYWNLGZDN-UHFFFAOYSA-N
rxn:5:195450:228812:226159,CSc1cccc(F)c1-c1c(C(C)=O)ccnc1-c1cccc(N2CCCCC2)c1,GFOJFZFEDUXWOU-UHFFFAOYSA-N
rxn:5:198248:226159:223112,Cc1nccc(-c2cccc(N3CCCCC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,QKYQZDNQUHPANC-UHFFFAOYSA-N
rxn:5:195451:225656:228154,COc1cccc(OC)c1-c1c(C(C)=O)ccnc1-c1cncc(N2CCCCC2C)c1,CLGFHKPPNLXFFC-UHFFFAOYSA-N
rxn:5:195451:225472:227034,CC(=O)c1ccnc(-c2cccc(N3CCCCC3C)c2)c1-c1c(C#N)cccc1C1CC1,FDUAWLTWJCOCDB-UHFFFAOYSA-N
rxn:5:195451:227060:228623,CC(=O)c1ccnc(-c2ccc(C)c(OC(C)C)c2)c1-c1sccc1C1CCC1,DPMJNNYOXQIJFV-UHFFFAOYSA-N
rxn:5:198443:226422:229301,Fc1ccc(N2CCCC2)c(-c2csc3nccc(-c4cccnn4)c23)c1,LPECDVAWAGCKJQ-UHFFFAOYSA-N
rxn:5:198248:226366:229013,Cc1nccc(-c2ccnc(N3CCCCC3)c2)c1-c1sccc1C1CC1,IRVKKYGVGZKQOK-UHFFFAOYSA-N
rxn:5:198248:226159:229239,CSc1ccsc1-c1c(-c2cccc(N3CCCCC3)c2)ccnc1C,NNTITTXMGDPGNP-UHFFFAOYSA-N
rxn:5:198245:229012:226142,Cc1nccc(-c2cccc(OC3CCCC3)c2)c1-c1sccc1C(C)C,BFWBRSGRSBRGJW-UHFFFAOYSA-N
rxn:5:198443:222981:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(NC4CCCCC4)c3)c12,DBTTXORFBBJILT-UHFFFAOYSA-N
rxn:5:198245:229239:227300,CSc1ccsc1-c1c(-c2cncc(OC3CCC3)c2)ccnc1C,XZOGFIFOGCNPCM-UHFFFAOYSA-N
rxn:5:198443:227369:227729,Cc1nn(-c2cscn2)cc1-c1ccnc2scc(-c3cc(F)ccc3OC3CC3)c12,DCTJHDMLHKPSAZ-UHFFFAOYSA-N
rxn:5:198444:228991:227730,CCCc1sccc1-c1coc2nccc(-c3cn(-c4nccs4)nc3C)c12,LAOQHZBEPVSFTQ-UHFFFAOYSA-N
rxn:5:198248:225655:229012,Cc1nccc(-c2cncc(N3CCC(C)CC3)c2)c1-c1sccc1C(C)C,VFXJQUZDUKNRMI-UHFFFAOYSA-N
rxn:5:198245:227034:225607,Cc1nccc(-c2ccc(C(C)N3CCCCC3)s2)c1-c1c(C#N)cccc1C1CC1,TVSMSFFWVUMGQN-UHFFFAOYSA-N
rxn:5:198405:227034:227639,Cc1nn(-c2cccs2)cc1-c1nccc2occ(-c3c(C#N)cccc3C3CC3)c12,FSCURKFLVPHICV-UHFFFAOYSA-N
rxn:5:198248:223232:223112,Cc1nccc(-c2cccc(-c3cc[nH]n3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,IBNMBFXUQFKOEQ-UHFFFAOYSA-N
rxn:5:198443:228690:227034,CCOc1cncc(-c2csc3nccc(-c4c(C#N)cccc4C4CC4)c23)c1,JKAILEKEXYCJOI-UHFFFAOYSA-N
rxn:5:195451:225640:227056,COc1cccc(C2CC2)c1-c1c(C(C)=O)ccnc1-c1ccnc(N2CCCCC2C)c1,ZRELDVQCMJZZMZ-UHFFFAOYSA-N
rxn:5:198443:228584:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(C4CC4)c3)c12,UBAKVJRRZMKCQQ-UHFFFAOYSA-N
rxn:5:198443:225833:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2scc(-c3ccnc(N4CCCCC4)c3F)c12,CTVKZJMLKNHUSY-UHFFFAOYSA-N
rxn:5:198248:226362:223112,Cc1nccc(-c2cccc(-c3ccn(C)n3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,MYBSRDPBPJHKPR-UHFFFAOYSA-N
rxn:5:198248:225472:223112,Cc1nccc(-c2cccc(N3CCCCC3C)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,SQLWLYCWTFCVOS-UHFFFAOYSA-N
rxn:5:198245:226601:227515,Cc1nccc(-c2cc(OC(C)C)cnc2F)c1-c1c(OC(C)C)ccc(F)c1F,PYLGUATWZZJZKT-UHFFFAOYSA-N
rxn:5:198444:228681:227647,c1cc(-c2ccnc3occ(-c4ccnn4CC4CC4)c23)cc(-c2cscn2)n1,JZRTVGPJARQQIZ-UHFFFAOYSA-N
rxn:5:198248:226916:223112,Cc1nccc(-c2cccc(C3=CCCC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,HUNANOZBQCLPPF-UHFFFAOYSA-N
rxn:5:198248:225464:223112,Cc1nccc(-c2cccc(N3CCCC(C)C3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,DFBYLSPRAQZGFV-UHFFFAOYSA-N
rxn:5:198248:227630:228435,CSc1ccc(F)c(F)c1-c1c(-c2cc(-c3cnccn3)cs2)ccnc1C,DHXOGATUDDVXGN-UHFFFAOYSA-N
rxn:5:198248:226395:223112,Cc1nccc(-c2cncc(N3CCCCC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,JLHOSYFSXBRGHE-UHFFFAOYSA-N
rxn:5:198248:227825:223112,Cc1nccc(-c2cccc(C3CCC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,PCEGMONBJFHSHT-UHFFFAOYSA-N
rxn:5:195450:229239:227416,CSc1ccsc1-c1c(C(C)=O)ccnc1-c1cc(F)nc(C2CCC2)c1,BKXMLEHNTCQRFH-UHFFFAOYSA-N
rxn:5:198248:226413:223112,Cc1nccc(-c2cccc(N3CCOCC3)c2)c1-c1c(C(C)C)ccc2[nH]ncc12,TUNLYFYOWSWJEX-UHFFFAOYSA-N
rxn:5:198248:226581:227034,Cc1nccc(-c2cccc(C(=O)N(C)C)c2F)c1-c1c(C#N)cccc1C1CC1,GDEQWCXXNRWMJS-UHFFFAOYSA-N
rxn:2:151940:69949,Cc1cccc(-n2nc3c(c2NC(C)c2sc(-c4ncccn4)nc2C)C(C)CC3)n1,DVZYYSDAOAQIJE-UHFFFAOYSA-N
rxn:2:162511:110539,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)n1,FQVGTKKEASOHDR-UHFFFAOYSA-N
rxn:2:151980:96135,CCc1c(C)nn(-c2cnccc2C)c1NC(CC)c1ccnc(C)c1,TVBXPLCNNMBXDM-UHFFFAOYSA-N
rxn:2:144895:127632,Cc1ncccc1-n1nc(C)c(C2(C)CC2)c1NC(C)c1c(C)[nH][nH]c1=O,LZDWRXHYJRBGDY-UHFFFAOYSA-N
rxn:2:162180:148278,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2ccc(-c3cccc4cn[nH]c34)s2)n1,WSTRSAOQVVCASN-UHFFFAOYSA-N
rxn:2:161880:92646,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(c2nccs2)C2CC2)n1,UKQMYRFEHOCEOW-UHFFFAOYSA-N
rxn:2:162381:109487,CC(C)c1c(NC(C)c2ccc3[nH]ccc3n2)cnn1-c1ccncc1C1CC1,TZDMHWMFEABELU-UHFFFAOYSA-N
rxn:2:165549:115610,CCc1nn(-c2ccc(C)cn2)c(NC(C)c2nn[nH]c2C)c1C1CC1,BFZKQMMXGYPEMY-UHFFFAOYSA-N
rxn:2:149869:87505,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2cnc3[nH]nc(C)c3c2)nc1,VMKCPDRGRPMRPB-UHFFFAOYSA-N
rxn:2:161880:66671,CCc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cccnn2)n1,MJTGXKFZGRQWBS-UHFFFAOYSA-N
rxn:2:134456:164917,Cc1cscc1-c1cc(NC(c2cccc3ncn(C4CC4)c23)C(C)C)no1,QVLLIHFFYIKDPR-UHFFFAOYSA-N
rxn:2:149908:115177,CCc1cccc(-n2nc3c(c2NC(C)c2nnc4ccnn4c2C)C(C)CC3)n1,OYBQBCGLLFXGPG-UHFFFAOYSA-N
rxn:2:148948:91984,CCCc1ccnc(-n2nc(C)c(CC)c2NC(C)c2oc(-c3ccccn3)nc2C)c1,QCCYNBFIJAGQOA-UHFFFAOYSA-N
rxn:2:151164:127632,CCc1nn(-c2cnccc2C)c(NC(C)c2c(C)[nH][nH]c2=O)c1C1CC1,QARQRCJXRKPNGE-UHFFFAOYSA-N
rxn:2:103513:164917,Cc1ccc(-n2nc(C)cc2NC(c2cccc3ncn(C4CC4)c23)C(C)C)nn1,OOGRMEPOHCVTMY-UHFFFAOYSA-N
rxn:2:144855:111869,Cc1cc(C)nc(-n2nc3c(c2NC(C)c2nccc4c2cnn4C)C(C)CC3)c1,JXFIGSQFUNBMCG-UHFFFAOYSA-N
rxn:2:157519:134328,CCc1c(C)nn(-c2cccc(C)n2)c1NC(CC)c1scnc1C,AZKCPXSZOWSKMI-UHFFFAOYSA-N
rxn:2:158558:111608,CCc1ccc(-n2nc(C)c(C3CC3)c2NC(C)c2cnc3nncn3c2C)nc1,OZUZTDDOSSGZRS-UHFFFAOYSA-N
rxn:2:149469:95954,Cc1nc(-c2ccco2)sc1C(C)Nc1c(C2CCC2)c(C)nn1-c1ccccn1,MCXBWQXFKRUQIB-UHFFFAOYSA-N
rxn:2:162180:98867,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2c(C)nn3cc(C)sc23)n1,FNVNZNOGVSGCJA-UHFFFAOYSA-N
rxn:2:159344:152720,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1ccc2n[nH]c(=O)n2c1,INHICGCJZCAQSO-UHFFFAOYSA-N
rxn:2:151276:121249,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2nccn3cnnc23)n1,FCMLNWRUUOGAIX-UHFFFAOYSA-N
rxn:2:151276:82447,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cn(CC)nn2)n1,IYLLTVGSGAWGAL-UHFFFAOYSA-N
rxn:2:155545:110539,Cc1cnc(-n2nc(C)c(C(C)C)c2NC(C)c2nsnc2C)cc1C,UNDOHVHXNPEUMT-UHFFFAOYSA-N
rxn:2:159344:114699,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1cn(C)c2cccnc12,VEQADSKJGYWUSI-UHFFFAOYSA-N
rxn:2:143752:95954,Cc1ccnc(-n2nc(C)c(C(C)C)c2NC(C)c2sc(-c3ccco3)nc2C)c1,VFQNFBPBGKMRHB-UHFFFAOYSA-N
rxn:2:155112:127632,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC(C)c2c(C)[nH][nH]c2=O)cn1,UNRREIBGNLDPFR-UHFFFAOYSA-N
rxn:2:162511:72281,Cc1cccc(-n2nc(C)c(C(C)C)c2NC(C)c2cn3c(C)csc3n2)n1,JTPGRKNFDRVLLM-UHFFFAOYSA-N
rxn:2:159344:145524,CC(Nc1cnn(-c2ccncc2C2CC2)c1C1CC1)c1sccc1-c1cnn(C)c(=O)c1,FMXMUWNRDJBQNJ-UHFFFAOYSA-N
rxn:2:166047:120778,CCc1cccc(-n2nc(CC)c(CC)c2NC(C)c2ncn(C)n2)n1,RXFVYCKMBPCVSH-UHFFFAOYSA-N
rxn:2:143315:110026,CCc1c(C)nn(-c2cc(C)cc(C)n2)c1NC(C)c1nc(-n2cccn2)cs1,CAVRTDHDONMTSV-UHFFFAOYSA-N
rxn:2:153693:136306,CCCc1cccc(-n2nc(C)c(CC)c2NC(C)c2cncc3cn[nH]c23)n1,PNFPYTBMBXVKQZ-UHFFFAOYSA-N
rxn:2:162381:71662,CC(C)c1c(NC(C)c2ccnc3[nH]ccc23)cnn1-c1ccncc1C1CC1,RHVBYWLLRIJQBC-UHFFFAOYSA-N
rxn:2:96621:151817,CCc1nc(-c2nonc2NC(c2cccc3nc(C)n(C(C)C)c23)C2CC2)no1,QJQIAZQJHPYJGH-UHFFFAOYSA-N
rxn:2:145724:152720,CC(C)c1cnccc1-n1ncc(NC(C)c2sccc2-c2ccc3n[nH]c(=O)n3c2)c1C1CC1,VGAWIAYPUOUIDT-UHFFFAOYSA-N
rxn:2:162180:99371,CCc1cccc(-n2nc(C)c(C3CC3)c2NC(C)c2cccc3nonc23)n1,GYGSPUWDAJDCMY-UHFFFAOYSA-N
rxn:2:162381:90323,CC(C)c1c(NC(C)c2cncc3[nH]ccc23)cnn1-c1ccncc1C1CC1,QZYNUSLGLITMFX-UHFFFAOYSA-N
rxn:2:149908:132933,CCc1cccc(-n2nc3c(c2NC(C)c2cc4c(OC)ncnn4c2)C(C)CC3)n1,ODTHULOTLSMGFC-UHFFFAOYSA-N
rxn:2:164030:137784,Cc1ccnc(C)c1-n1nc(C)c(C2CC2)c1NC(c1ncnn1C)C1CC1,XTLBVDIMQYADNE-UHFFFAOYSA-N
rxn:2:151276:148278,CCc1cccc(-n2nc(C)c(CC)c2NC(C)c2ccc(-c3cccc4cn[nH]c34)s2)n1,LCYWCUPMSKKEAG-UHFFFAOYSA-N
rxn:2:161552:127632,Cc1cnccc1-n1nc(C)c(C2CCC2)c1NC(C)c1c(C)[nH][nH]c1=O,GGKOYLJRBANDDH-UHFFFAOYSA-N
rxn:4:218184:226287,CC(C)COc1cc(Cl)ccc1-c1c(F)c(F)cc2nn[nH]c12,BNSCFELGVUGNNI-UHFFFAOYSA-N
rxn:4:221034:227931,Cn1nnc2cncc(-c3ccccc3OC3CC3)c21,WNNRUHDVYVKZFZ-UHFFFAOYSA-N
rxn:4:218238:227056,COc1cccc(C2CC2)c1-c1cncc2ncn(C)c12,HKSBVSIQUPDCCB-UHFFFAOYSA-N
rxn:4:177407:228973,Cc1ccc(OCC2CC2)c(-c2c(Cl)cnc(F)c2F)c1,QQKQUBXJEVPKSG-UHFFFAOYSA-N
rxn:4:202947:228234,CCOC(=O)c1ncnc(Cl)c1-c1c(C2CC2)ccnc1F,CWNGVCOFIJNXEL-UHFFFAOYSA-N
rxn:4:188602:228942,CCOc1c(-c2c(F)cc(Cl)cc2F)ccc(F)c1[N+](=O)[O-],HJBNVAYQOAHFNW-UHFFFAOYSA-N
rxn:4:218238:226252,CCCCOc1cc(Cl)ccc1-c1cncc2ncn(C)c12,WHHCTNOFOPUVJY-UHFFFAOYSA-N
rxn:4:202947:227034,CCOC(=O)c1ncnc(Cl)c1-c1c(C#N)cccc1C1CC1,ANNXHGHICHVYDY-UHFFFAOYSA-N
rxn:4:188393:229016,CCOC(=O)c1ccnc(Cl)c1-c1ccsc1C1CC1,KUBPVQUJPYGGLH-UHFFFAOYSA-N
rxn:4:211314:227004,CC(C)COc1ccccc1-c1cncc2ncsc12,YABXKRFFXALUSP-UHFFFAOYSA-N
rxn:4:209155:227960,Clc1ncnc(-c2ccccc2)c1-c1ccncc1C1CCC1,WZEPJIJDDKYFTF-UHFFFAOYSA-N
rxn:4:218238:227000,Cn1cnc2cncc(-c3ccccc3OCC3CC3)c21,ILQISDRFHRQSCW-UHFFFAOYSA-N
rxn:4:211118:227839,Cc1cccc(C2CC2)c1-c1nc[nH]c1Cl,QZEYCQKIAJHTIP-UHFFFAOYSA-N
rxn:4:177055:228973,Fc1cc(Cl)c(OCC2CC2)c(-c2c(Cl)cnc(F)c2F)c1,CCABBIDVJUCUKV-UHFFFAOYSA-N
rxn:4:202947:228567,CCOC(=O)c1ncnc(Cl)c1-c1ccsc1C(C)CC,BERIIDSZYVTDAI-UHFFFAOYSA-N
rxn:4:186319:226828,Cc1cc(Cl)c(-c2ccc(OCC(C)C)cc2[N+](=O)[O-])cc1C(F)(F)F,GYKMVQVAOKHZMJ-UHFFFAOYSA-N
rxn:4:211355:225605,Cc1cnc(OC2CCCC2)c(-c2c(F)c(F)cc3nsnc23)c1,AWQUIOZIMYJQCF-UHFFFAOYSA-N
rxn:4:211147:225206,Cc1cc(C2CC2)c(-c2ncncc2Cl)cc1C(F)(F)F,FGCIJRUYVVDHPD-UHFFFAOYSA-N
rxn:4:218238:226422,Cn1cnc2cncc(-c3cc(F)ccc3N3CCCC3)c21,ROMOMDDAACKFKG-UHFFFAOYSA-N
rxn:4:198174:226344,COc1cc(-c2c(F)cncc2F)c(C2CC2)cc1Cl,GZPNUTBJWXPFQT-UHFFFAOYSA-N
rxn:4:197444:226655,COc1ccc2ncc(F)c(-c3cc(Cl)cnc3N3CCCC3)c2c1,VLXZVOJBHWWMDW-UHFFFAOYSA-N
rxn:4:208648:227407,CC(C)(C)c1ncc(Cl)cc1-c1c(-c2nccs2)ccnc1Cl,XYSNGEUUUFVHKW-UHFFFAOYSA-N
rxn:4:180984:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C(F)(F)F)cc2Cl)c1,OJIVAUGHLCZROD-UHFFFAOYSA-N
rxn:4:218184:227472,CCCOc1ncc(Cl)cc1-c1c(F)c(F)cc2nn[nH]c12,ZKZHXWQBZYJOFY-UHFFFAOYSA-N
rxn:4:218085:226511,Clc1cnc(OCC2CC2)c(-c2n[nH]c3nccc(Cl)c23)c1,MUZCTEUTIGLFJY-UHFFFAOYSA-N
rxn:4:210377:227504,COc1ccc2ncc(Cl)c(-c3cc(Cl)cnc3OC(C)C)c2n1,ASSRLOBGXUPTMX-UHFFFAOYSA-N
rxn:4:202947:228623,CCOC(=O)c1ncnc(Cl)c1-c1sccc1C1CCC1,JREOCPKDEVJVNR-UHFFFAOYSA-N
rxn:4:211314:226311,CCCOc1ccc(C)c(F)c1-c1cncc2ncsc12,VCYAOGCJKUIEBW-UHFFFAOYSA-N
rxn:4:211314:227331,CC(C)Oc1cccc(F)c1-c1cncc2ncsc12,IWNKFHOAOQWGCI-UHFFFAOYSA-N
rxn:4:192564:228708,N#CC1(c2ccc(Cl)cc2-c2cncnc2C2CC2)CCC1,TXYJBZMLGZBLFL-UHFFFAOYSA-N
rxn:4:218221:227004,CC(C)COc1ccccc1-c1cnc2ncnc(Cl)c2c1,UVVJDKQLHOMKMS-UHFFFAOYSA-N
rxn:4:218238:227082,Cn1cnc2cncc(-c3ccccc3N3CCCC3)c21,ATKPCTBFDSIWSB-UHFFFAOYSA-N
rxn:4:179709:229315,Cc1ncoc1-c1cc(Cl)ccc1OC1CCC1,YUKNYRTYPGJELW-UHFFFAOYSA-N
rxn:4:218184:225619,Fc1cc2nn[nH]c2c(-c2ccc(Cl)cc2OC2CCCC2)c1F,ONGMGSDSYNUQLW-UHFFFAOYSA-N
rxn:4:211314:227000,c1ccc(-c2cncc3ncsc23)c(OCC2CC2)c1,UXWUDAZMGXEMDF-UHFFFAOYSA-N
rxn:4:202947:228991,CCCc1sccc1-c1c(Cl)ncnc1C(=O)OCC,JPOGIENSNAWZKE-UHFFFAOYSA-N
rxn:1:40255:3808,COc1nc(-c2cn(CC=Cc3cc(Cl)cc(Cl)c3Cl)nn2)ncc1C,FFDIFAIBRHVXGE-UHFFFAOYSA-N
rxn:1:42388:11798,OCc1cc(Cl)c(OCc2cn(CC#Cc3cc(Cl)c(Cl)c(Cl)c3)nn2)c(Cl)c1,HYTWOELTHQDRNW-UHFFFAOYSA-N
rxn:1:47232:2091,Cn1cnc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)c1,VUMXOLSBGQYUGA-UHFFFAOYSA-N
rxn:1:50095:3699,Cc1c(N)cncc1-c1cn(CC2C(c3c(Cl)ccc(Cl)c3Cl)C2(F)F)nn1,QVILKKJVLNCBKH-UHFFFAOYSA-N
rxn:1:48268:29637,COc1cn(CC(O)C(O)c2ccccc2B2OC(C)(C)C(C)(C)O2)nn1,TZWFCXXGPWZYKO-UHFFFAOYSA-N
rxn:1:55533:5838,Nc1ncc(Br)nc1OCc1cn(CC2CC2c2cc(Cl)cc(Cl)c2Cl)nn1,OZQRLVXVYDJDFR-UHFFFAOYSA-N
rxn:1:46977:24164,Cn1ccc(-c2cn(CC(O)C(O)c3ccc(Cl)cc3Cl)nn2)n1,LYCONNGRXYMSQH-UHFFFAOYSA-N
rxn:1:42120:1534,C[C@H](O)c1cn(CC#Cc2ccc(Cl)c(Cl)c2)nn1,KUVIUIIBCMMZAV-VIFPVBQESA-N
rxn:1:50095:14361,Cc1c(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)cnc2cccnc12,DQNRXXNVBSDTOX-UHFFFAOYSA-N
rxn:1:59110:31878,CC1(C)OB(Cc2cn(CCCCc3nc(Br)ccc3O)nn2)OC1(C)C,KYFRYEGQJLKARR-UHFFFAOYSA-N
rxn:1:42379:23640,C[C@@H]1C[C@@](O)(c2cn(CC#Cc3cc(Cl)cc(Cl)c3Cl)nn2)C(=O)N1C,MFENDBBNJWAPNZ-BMLIUANNSA-N
rxn:1:48193:23206,Cn1cnc(-c2cn(CC(O)C(O)c3ccc(F)c(Br)c3)nn2)n1,LQPUZNQKAAHXNT-UHFFFAOYSA-N
rxn:1:47232:31878,CC1(C)OB(Cc2cn(CC(O)C(O)c3cc(Cl)cc(Cl)c3Cl)nn2)OC1(C)C,UQBNBRNBZAGJQJ-UHFFFAOYSA-N
rxn:1:59588:32355,CC1(C)OB(C(F)=C(Cn2cc(-c3cnc(N)c(Br)n3)nn2)C(F)(F)F)OC1(C)C,NHJXMOMCXNDKMZ-UHFFFAOYSA-N
rxn:1:42389:12225,OC(CCCl)c1cn(CC#Cc2cc(Cl)c(F)c(Cl)c2)nn1,KZRWWBZEQUMILU-UHFFFAOYSA-N
rxn:1:53900:38857,Cc1nc(-c2cn(CCC3C(c4cc(Cl)c(Cl)cc4Cl)C3(F)F)nn2)ncc1Br,AUZSKNXZFCMVJX-UHFFFAOYSA-N
rxn:1:42378:6505,Oc1cnn(Cc2cn(CC#Cc3c(Cl)cc(F)cc3Cl)nn2)c1,PWLDDVCBCRJXKA-UHFFFAOYSA-N
rxn:1:55796:27741,Cc1cc(C2CC2Cn2cc(-c3ncc(B4OC(C)(C)C(C)(C)O4)cn3)nn2)c(Cl)cc1N,AMOMOVGPUKTBGH-UHFFFAOYSA-N
rxn:1:48277:37886,Cn1c(Br)cnc1-c1cn(CC(O)C(O)c2cc(F)c(Cl)cc2Cl)nn1,FELMYGWCLKUKFD-UHFFFAOYSA-N
rxn:1:42390:1534,C[C@H](O)c1cn(CC#Cc2cc(F)c(Cl)c(Cl)c2)nn1,XNPGESYULIPMAW-QMMMGPOBSA-N
rxn:1:54062:32421,Oc1c(Cl)cc(Cl)cc1C1C(CCn2cc(-c3ncc(Br)[nH]3)nn2)C1(F)F,XAUJWDIIKWIPAN-UHFFFAOYSA-N
rxn:1:53374:27740,CC1(C)OB(c2ccncc2-c2cn(CCC3C(c4csc(Br)n4)C3(F)F)nn2)OC1(C)C,FOOAJNZPGLKDNM-UHFFFAOYSA-N
rxn:1:59617:12225,CC1(C)OB(C(F)=C(Cn2cc(C(O)CCCl)nn2)c2ccsc2)OC1(C)C,CHKXTQIUHNDDKQ-UHFFFAOYSA-N
rxn:1:61836:23792,CC1(C)OB(c2cnn(C3(c4cn(-c5nccnc5Cl)nn4)CCCC3)c2)OC1(C)C,USEZDWNLRJUCNR-UHFFFAOYSA-N
rxn:1:48823:39255,OC(CCn1cc(CN=C=S)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,NUEALSYTFCLVSP-UHFFFAOYSA-N
rxn:1:49779:31469,Cc1ncc(-c2cn(CC3C(c4c(Cl)cccc4Cl)C3(F)F)nn2)cc1N,HYOQUUDFZGSBTM-UHFFFAOYSA-N
rxn:1:50100:38859,Cc1nc(-c2cn(CC3C(c4cc(Cl)cc(Cl)c4Cl)C3(F)F)nn2)nc(C)c1Br,YKBKZRKRGKDAAZ-UHFFFAOYSA-N
rxn:1:59617:20555,CC1(C)OB(C(F)=C(Cn2cc(-c3cnc(Cl)c(I)c3N)nn2)c2ccsc2)OC1(C)C,TZYYOMMZAZSALX-UHFFFAOYSA-N
rxn:1:42377:11739,CC(CCN)c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,DZLPHUURWAPQES-UHFFFAOYSA-N
rxn:1:50097:31469,Cc1ncc(-c2cn(CC3C(c4c(Cl)cc(Cl)cc4Cl)C3(F)F)nn2)cc1N,CSSDFJMVXGNTTK-UHFFFAOYSA-N
rxn:1:42379:5997,Clc1cc(Cl)c(Cl)c(C#CCn2cc(Cn3ccc(I)n3)nn2)c1,GQXQVMUISXPPRW-UHFFFAOYSA-N
rxn:1:62314:18709,CCC(O)Cn1cc(-c2cn(CC(Cl)B3O[C@H]4CC5CC(C5(C)C)[C@]4(C)O3)nn2)c(C2CC2)n1,QHGYRSAPJYIOHW-CURWHWJESA-N
rxn:1:50095:31509,OCc1cncc(-c2cn(CC3C(c4c(Cl)ccc(Cl)c4Cl)C3(F)F)nn2)c1,PTTCQXHNKBTHII-UHFFFAOYSA-N
rxn:1:50095:31370,CC(C)(O)CC(O)c1cn(CC2C(c3c(Cl)ccc(Cl)c3Cl)C2(F)F)nn1,UXLZFIDFSKUQLI-UHFFFAOYSA-N
rxn:1:42379:7599,OCCC[C@@H](Cl)Cc1cn(CC#Cc2cc(Cl)cc(Cl)c2Cl)nn1,CRYZFAPFACGBJT-GFCCVEGCSA-N
rxn:1:50095:31482,FC1(F)C(Cn2cc(-c3cnc4c(c3)CCN4)nn2)C1c1c(Cl)ccc(Cl)c1Cl,WHRQVPTULNRMIF-UHFFFAOYSA-N
rxn:1:55533:38857,Cc1nc(-c2cn(CC3CC3c3cc(Cl)cc(Cl)c3Cl)nn2)ncc1Br,VLTVEYBWFUPVTJ-UHFFFAOYSA-N
rxn:4:218098:224765,FC(F)(F)c1ccc(N2CCCC2)c(-c2cnc3cncc(Cl)n23)c1,DRBJNYWQJALPSO-UHFFFAOYSA-N
rxn:4:217622:225310,FC(F)(F)c1cc(-c2cn(C3CC3)c3ncnc(Cl)c23)c(C2CC2)cc1Cl,MCXSHRUQKPVCBJ-UHFFFAOYSA-N
rxn:4:210377:227369,COc1ccc2ncc(Cl)c(-c3cc(F)ccc3OC3CC3)c2n1,FCMNCAMLQSPCQP-UHFFFAOYSA-N
rxn:4:210377:225665,COc1ccc2ncc(Cl)c(-c3ccc(Cl)cc3N3CCCCC3)c2n1,JEVKIZKGBPXVTL-UHFFFAOYSA-N
rxn:4:218221:227009,CCC(C)Oc1ccccc1-c1cnc2ncnc(Cl)c2c1,YASMCUDCNJGAGA-UHFFFAOYSA-N
rxn:4:218426:226422,Cc1c(-c2cc(F)ccc2N2CCCC2)cn2ncnc2c1F,IDBKKTFLDIASLC-UHFFFAOYSA-N
rxn:4:218238:228160,CCOc1cccc(F)c1-c1cncc2ncn(C)c12,GYIIKXBUQDIBJK-UHFFFAOYSA-N
rxn:4:218113:227082,Clc1cc2ncnn2cc1-c1ccccc1N1CCCC1,VMCXPVROSKYARR-UHFFFAOYSA-N
rxn:4:218098:226324,Clc1cncc2ncc(-c3cccnc3OC3CCCC3)n12,USBWDABUDVLVRW-UHFFFAOYSA-N
rxn:4:218098:225448,Cc1ccc(OC2CCCC2)c(-c2cnc3cncc(Cl)n23)c1,BVARFTRKOVFZTQ-UHFFFAOYSA-N
rxn:4:197427:226422,COc1ccc2c(-c3cc(F)ccc3N3CCCC3)c(Cl)cnc2c1,GVVDBIUHZUHVMN-UHFFFAOYSA-N
rxn:4:208147:226994,CCCOc1ccc(C)cc1-c1c(Cl)cncc1[N+](=O)[O-],ZYGIJGQCVMWCHT-UHFFFAOYSA-N
rxn:4:218238:227242,CCCOc1cccc(F)c1-c1cncc2ncn(C)c12,XVSAGNANIWYJQV-UHFFFAOYSA-N
rxn:4:218098:227009,CCC(C)Oc1ccccc1-c1cnc2cncc(Cl)n12,YPPWXRPUDAUXAP-UHFFFAOYSA-N
rxn:4:211351:226110,Cc1ccc(OCC(C)C)c(-c2csc3ncnc(Cl)c23)c1,IKKNSQPJPJBDPP-UHFFFAOYSA-N
rxn:4:191516:227034,COC(=O)c1ccnc(Cl)c1-c1c(C#N)cccc1C1CC1,MNDCCGJFPBZALZ-UHFFFAOYSA-N
rxn:4:218113:227369,Fc1ccc(OC2CC2)c(-c2cn3ncnc3cc2Cl)c1,YOJPNAXKVRAPMO-UHFFFAOYSA-N
rxn:4:185960:228261,CCCOC(=O)c1ccnc(Cl)c1-c1c(SC)ccc(F)c1C,OVVASEFIOYHKLJ-UHFFFAOYSA-N
rxn:4:211353:226655,Clc1cnc(N2CCCC2)c(-c2coc3ncnc(Cl)c23)c1,FLPBWGAYXVGGNP-UHFFFAOYSA-N
rxn:4:189090:228973,O=[N+]([O-])c1ccc(OC2CCC2)c(-c2c(Cl)cnc(F)c2F)c1,DDVKOPBKQJCQJF-UHFFFAOYSA-N
rxn:4:208147:226158,O=[N+]([O-])c1cncc(Cl)c1-c1ccccc1N1CCCCC1,XBADZQIPMQATOK-UHFFFAOYSA-N
rxn:4:218184:228167,CCOc1cc(Cl)ccc1-c1c(F)c(F)cc2nn[nH]c12,AWGVBDUSOOFPID-UHFFFAOYSA-N
rxn:4:186062:229193,CCCOc1ccc([N+](=O)[O-])cc1-c1c(F)cncc1Cl,NIILPAWHJDNHHN-UHFFFAOYSA-N
rxn:4:211314:227251,CCCOc1ccc(F)cc1-c1cncc2ncsc12,QJSWAQCQRCFCQV-UHFFFAOYSA-N
rxn:4:211527:227253,CCCOc1ccc(Cl)cc1-c1c[nH]c2cncc(Cl)c12,XWCHGIPFNCOBKO-UHFFFAOYSA-N
rxn:4:218238:226244,CCCCOc1cccc(F)c1-c1cncc2ncn(C)c12,ACCXQCKIMJFIIR-UHFFFAOYSA-N
rxn:4:218113:227040,Cc1ccc(OC(C)C)c(-c2cn3ncnc3cc2Cl)c1,MSODAGXKERVVSK-UHFFFAOYSA-N
rxn:4:218113:226994,CCCOc1ccc(C)cc1-c1cn2ncnc2cc1Cl,JRKQLYMJIOCBRH-UHFFFAOYSA-N
rxn:4:216446:227332,Cc1ncnc(C#N)c1-c1cc(Cl)ccc1OC(C)C,YHKPJHLGNLXCFZ-UHFFFAOYSA-N
rxn:4:212186:226422,Cc1cnc2c[nH]cc(-c3cc(F)ccc3N3CCCC3)c1-2,FFGZJUHRZNBATN-UHFFFAOYSA-N
rxn:4:218132:226141,Clc1ccc2nn[nH]c2c1-c1ccccc1OC1CCCC1,AYEWVSLOEMDWDY-UHFFFAOYSA-N
rxn:4:184513:225659,CCCCOC(=O)c1ccnc(Cl)c1-c1c(-c2ccccc2)ccnc1Cl,MNLPWNDFGZUERQ-UHFFFAOYSA-N
rxn:4:195161:227120,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCC3)cc2F)c1,DGPQSIHEFZYKCM-UHFFFAOYSA-N
rxn:4:211944:226655,Cc1cncc2[nH]cc(-c3cc(Cl)cnc3N3CCCC3)c12,FNGJUOLRWPITEM-UHFFFAOYSA-N
rxn:4:202947:228011,CCOC(=O)c1ncnc(Cl)c1-c1c(Cl)cccc1C1CC1,XAKYMRRIMAVEEU-UHFFFAOYSA-N
rxn:4:215397:223112,CC(C)c1ccc2[nH]ncc2c1-c1c(-c2nccs2)ccnc1C#N,JWJCGFRAQXLUMF-UHFFFAOYSA-N
rxn:4:197404:226422,COc1ccc2ncc(Cl)c(-c3cc(F)ccc3N3CCCC3)c2c1,XHSXXHCNPMSKMP-UHFFFAOYSA-N
rxn:4:188868:228022,CC(C)OC(=O)c1ccnc(Cl)c1-c1cc(Cl)ccc1C(C)C,FHQYCRYKQZGACV-UHFFFAOYSA-N
rxn:4:184513:228812,CCCCOC(=O)c1ccnc(Cl)c1-c1c(F)cccc1SC,QPMOXOXZSIGZOF-UHFFFAOYSA-N
rxn:4:211490:226110,Cc1ccc(OCC(C)C)c(-c2cncc3[nH]cc(Cl)c23)c1,VBZONILKJLNGAL-UHFFFAOYSA-N
rxn:4:208147:225819,O=[N+]([O-])c1cncc(Cl)c1-c1cc(C(F)(F)F)ccc1C1CC1,GJRLAGYBJYRMQU-UHFFFAOYSA-N
rxn:4:221034:226311,CCCOc1ccc(C)c(F)c1-c1cncc2nnn(C)c12,VUJNXTBMOZZVDK-UHFFFAOYSA-N
rxn:4:211314:226287,CC(C)COc1cc(Cl)ccc1-c1cncc2ncsc12,OZWUKIPSZAENJS-UHFFFAOYSA-N
rxn:4:211167:226289,COc1cccc(OC(C)C)c1-c1c(F)ncnc1Cl,ZVEGFJALHQJDAM-UHFFFAOYSA-N
rxn:4:218410:227332,Cc1nc2cncc(Cl)n2c1-c1cc(Cl)ccc1OC(C)C,VBEHRZLJUWVJNZ-UHFFFAOYSA-N
rxn:4:197427:226655,COc1ccc2c(-c3cc(Cl)cnc3N3CCCC3)c(Cl)cnc2c1,OTVXSJVIFNXXDJ-UHFFFAOYSA-N
rxn:4:192199:228953,CC(=Cc1ccc(-c2cc(F)cc(F)c2Cl)cc1)[N+](=O)[O-],LQPNYJABZLTWBK-UHFFFAOYSA-N
rxn:4:218098:226289,COc1cccc(OC(C)C)c1-c1cnc2cncc(Cl)n12,ASXRTECKMFUNGM-UHFFFAOYSA-N
rxn:4:205378:228022,CC(C)c1ccc(Cl)cc1-c1c(-c2ccco2)ccnc1C#N,QEOVUBIPOUTXRC-UHFFFAOYSA-N
rxn:4:220837:226119,Cc1ccc(OCC2CC2)c(-c2c[nH]c3ncnc(C#N)c23)c1,YYOANUWJEBFKID-UHFFFAOYSA-N
rxn:4:208648:227822,Cc1cccc(C(C)C)c1-c1c(-c2nccs2)ccnc1Cl,RQVHKCQULJEGNY-UHFFFAOYSA-N
rxn:4:210382:226421,COc1ccc2ncc(F)c(-c3ccc(Cl)cc3N3CCCC3)c2n1,VBNPFVRRCNHFHI-UHFFFAOYSA-N
rxn:4:218238:228554,CCOc1ccccc1-c1cncc2ncn(C)c12,SUSJUHBNQVXIER-UHFFFAOYSA-N
rxn:4:218098:227813,CCc1cccc(CC)c1-c1cnc2cncc(Cl)n12,ZAZXJZGGTGDTLF-UHFFFAOYSA-N
rxn:4:216013:226511,COC(=O)c1ncnc2[nH]cc(-c3cc(Cl)cnc3OCC3CC3)c12,FDAKXFJCISWZHK-UHFFFAOYSA-N
rxn:4:218113:226158,Clc1cc2ncnn2cc1-c1ccccc1N1CCCCC1,AMYMJORHLAKKQL-UHFFFAOYSA-N
rxn:4:211351:226601,CC(C)Oc1ccc(F)c(F)c1-c1csc2ncnc(Cl)c12,PULPEPQOSLBWHP-UHFFFAOYSA-N
rxn:4:211341:225448,Cc1ccc(OC2CCCC2)c(-c2c(Cl)ccc3nsnc23)c1,YHCPOBOEONUGDI-UHFFFAOYSA-N
rxn:4:218238:227839,Cc1cccc(C2CC2)c1-c1cncc2ncn(C)c12,LUMNEPVUMGXLQS-UHFFFAOYSA-N
rxn:4:218098:226994,CCCOc1ccc(C)cc1-c1cnc2cncc(Cl)n12,YTTSTFDWGHVGKM-UHFFFAOYSA-N
rxn:4:216414:226511,CCn1ncnc1-c1cc(Cl)cnc1OCC1CC1,PAIZUPAUBYFRTB-UHFFFAOYSA-N
rxn:4:220837:228615,CSc1ccc(C)cc1-c1c[nH]c2ncnc(C#N)c12,NTIBLVLKYBUIFL-UHFFFAOYSA-N
rxn:4:211118:226655,Clc1cnc(N2CCCC2)c(-c2nc[nH]c2Cl)c1,VUUJPBMAJHDKHJ-UHFFFAOYSA-N
rxn:4:197444:227082,COc1ccc2ncc(F)c(-c3ccccc3N3CCCC3)c2c1,SPQQMXHLEYLGTN-UHFFFAOYSA-N
rxn:4:191765:229136,COc1cc(-c2cc(F)cc(Cl)c2)c(Cl)c([N+](=O)[O-])c1,HMLDENBKDZZMAU-UHFFFAOYSA-N
rxn:4:195186:228169,CCOc1ccc(-c2cc([N+](=O)[O-])cc(F)c2F)cc1Cl,RUQBGURKHDJXBH-UHFFFAOYSA-N
rxn:4:208186:228011,FC(F)(F)c1ncncc1-c1c(Cl)cccc1C1CC1,COIHVXLRQKTTII-UHFFFAOYSA-N
rxn:4:205215:228842,COC(=O)c1n[nH]c(-c2ccc(Cl)c(F)c2C)c1C,FKHUHOOLPACKKR-UHFFFAOYSA-N
rxn:4:220837:228266,CSc1c(-c2c[nH]c3ncnc(C#N)c23)ccc(C)c1Cl,QWLVSESENWTIKO-UHFFFAOYSA-N
rxn:4:218098:227336,CC(C)Oc1cc(F)ccc1-c1cnc2cncc(Cl)n12,CLEOYJLWCPJJPA-UHFFFAOYSA-N
rxn:4:211167:225605,Cc1cnc(OC2CCCC2)c(-c2c(F)ncnc2Cl)c1,MGFAPMBFIMJRMX-UHFFFAOYSA-N
rxn:4:195161:228952,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)c(Cl)c2F)c1,AQDNYUNRIVFHCV-UHFFFAOYSA-N
rxn:4:211314:227232,c1cnc(OCC2CC2)c(-c2cncc3ncsc23)c1,MNTAIKWHKGDRGW-UHFFFAOYSA-N
rxn:4:202906:226422,N#CCc1ccnc(C(F)(F)F)c1-c1cc(F)ccc1N1CCCC1,IFAXQZRRWDSDIO-UHFFFAOYSA-N
rxn:4:189090:229177,O=[N+]([O-])c1ccc(OC2CCC2)c(-c2c(F)cncc2F)c1,KBDWNLYGCZKDJJ-UHFFFAOYSA-N
rxn:4:198794:226655,Fc1ccc2ncc(Cl)c(-c3cc(Cl)cnc3N3CCCC3)c2c1,SMWZHBUZPGFQOK-UHFFFAOYSA-N
rxn:4:195161:229130,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(Cl)c(F)c2)c1,KBLQWWSMBNAJLX-UHFFFAOYSA-N
rxn:4:195166:226890,O=[N+]([O-])c1c(F)cc(Cl)cc1-c1cc(F)c(C(F)(F)F)cc1Cl,WYQRZMKNUWZJDW-UHFFFAOYSA-N
rxn:4:211355:225448,Cc1ccc(OC2CCCC2)c(-c2c(F)c(F)cc3nsnc23)c1,JCTMFOAEZBBXSZ-UHFFFAOYSA-N
rxn:4:184513:226158,CCCCOC(=O)c1ccnc(Cl)c1-c1ccccc1N1CCCCC1,FNMSJYDHEJJQNM-UHFFFAOYSA-N
rxn:4:184513:226422,CCCCOC(=O)c1ccnc(Cl)c1-c1cc(F)ccc1N1CCCC1,HJIHEDNSWWZWBF-UHFFFAOYSA-N
rxn:4:210377:225592,COc1ccc2ncc(Cl)c(-c3cc(F)ccc3CN3CCCC3)c2n1,DMOIIGZIXNLTOF-UHFFFAOYSA-N
rxn:4:218238:227886,CCCOc1ccccc1-c1cncc2ncn(C)c12,XSCRBWNQJXFBIZ-UHFFFAOYSA-N
rxn:4:216446:228011,Cc1ncnc(C#N)c1-c1c(Cl)cccc1C1CC1,QIOSTWAFABURAV-UHFFFAOYSA-N
rxn:4:208147:228116,CC(C)Oc1ncccc1-c1c(Cl)cncc1[N+](=O)[O-],BESYUCPHOWDUNL-UHFFFAOYSA-N
rxn:4:210377:226158,COc1ccc2ncc(Cl)c(-c3ccccc3N3CCCCC3)c2n1,HBGRYDZEKHPBOP-UHFFFAOYSA-N
rxn:4:195153:227571,CCOc1cc(F)c(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1Cl,ORGHESRAFLUODR-UHFFFAOYSA-N
rxn:4:216226:228820,Cc1cc(-c2c(F)ccc(C)c2Cl)c(S(=O)(=O)n2nnc3ccccc32)cc1C,JHQAKHUXTMWSSX-UHFFFAOYSA-N
rxn:4:191767:228448,COc1ccc(-c2ccc(C(F)F)cc2Cl)c(Cl)c1[N+](=O)[O-],IDFWMTOJEJEAMO-UHFFFAOYSA-N
rxn:4:198794:226422,Fc1ccc(N2CCCC2)c(-c2c(Cl)cnc3ccc(F)cc23)c1,CWVLJIDXRXMTBQ-UHFFFAOYSA-N
rxn:4:216013:226344,COC(=O)c1ncnc2[nH]cc(-c3cc(OC)c(Cl)cc3C3CC3)c12,SILGLPTZCZFSJH-UHFFFAOYSA-N
rxn:4:197444:227379,COc1ccc2ncc(F)c(-c3cccnc3N3CCCC3)c2c1,NIJXFYIDSHSJLO-UHFFFAOYSA-N
rxn:4:209116:227034,N#Cc1cccc(C2CC2)c1-c1c(-c2ccccn2)ccnc1Cl,ZKSKQCBMAXEISI-UHFFFAOYSA-N
rxn:4:186402:229012,CC(C)c1ccsc1-c1c(C(=O)OCc2ccccc2)ccnc1Cl,RMRLRHFGHRJQIC-UHFFFAOYSA-N
rxn:4:188529:228951,CCOc1c(-c2ccc(Cl)c(F)c2F)cccc1[N+](=O)[O-],GDXPUJHCAKPJGR-UHFFFAOYSA-N
rxn:4:191621:226299,O=[N+]([O-])c1cc(C(F)(F)F)cc(-c2ccc(OCC3CC3)cc2Cl)c1Cl,AMVSABNOZUQOFQ-UHFFFAOYSA-N
rxn:4:218221:225619,Clc1ccc(-c2cnc3ncnc(Cl)c3c2)c(OC2CCCC2)c1,FGDOHSCMUANCBO-UHFFFAOYSA-N
rxn:4:178697:227793,O=[N+]([O-])c1cc(-c2cc(F)c(F)cc2OC(F)(F)F)c(F)cc1Cl,VPNVKLQYWXLINY-UHFFFAOYSA-N
rxn:4:218238:227548,CCOc1ccc(F)c(F)c1-c1cncc2ncn(C)c12,MKYGFZQJGJRNFK-UHFFFAOYSA-N
rxn:4:209155:227332,CC(C)Oc1ccc(Cl)cc1-c1c(Cl)ncnc1-c1ccccc1,DZCYYOCMCFDIJX-UHFFFAOYSA-N
rxn:4:208150:227331,CC(C)Oc1cccc(F)c1-c1ccnc(Cl)c1[N+](=O)[O-],BKCJECYYGZSXEU-UHFFFAOYSA-N
rxn:4:211351:225820,FC(F)(F)c1cccc(C2CC2)c1-c1csc2ncnc(Cl)c12,COYUHOPRLDOCJM-UHFFFAOYSA-N
rxn:4:188598:228942,CCOc1c(-c2c(F)cc(Cl)cc2F)cc(F)cc1[N+](=O)[O-],ONHLXZHTMUTOPK-UHFFFAOYSA-N
rxn:4:209116:223112,CC(C)c1ccc2[nH]ncc2c1-c1c(-c2ccccn2)ccnc1Cl,AVGDXIZINREPEF-UHFFFAOYSA-N
rxn:4:221890:228010,[N-]=[N+]=Nc1ccnc2[nH]cc(-c3cc(Cl)ccc3C3CC3)c12,AAZMKATXFWOGSM-UHFFFAOYSA-N
rxn:4:188598:229138,CCOc1c(-c2ccc(Cl)cc2F)cc(F)cc1[N+](=O)[O-],PZFPJACXGBNNKQ-UHFFFAOYSA-N
rxn:4:188393:227407,CCOC(=O)c1ccnc(Cl)c1-c1cc(Cl)cnc1C(C)(C)C,CQVONOVFAMUDSD-UHFFFAOYSA-N
rxn:4:211355:226119,Cc1ccc(OCC2CC2)c(-c2c(F)c(F)cc3nsnc23)c1,SXOIUXYKEVYLOP-UHFFFAOYSA-N
rxn:4:207161:228022,COC(=O)c1ccnc2[nH]cc(-c3cc(Cl)ccc3C(C)C)c12,VKEQGKPDKXGINS-UHFFFAOYSA-N
rxn:4:220837:227034,N#Cc1cccc(C2CC2)c1-c1c[nH]c2ncnc(C#N)c12,FAQNXISKPTXARF-UHFFFAOYSA-N
rxn:4:195166:225920,Cc1ccc(OCC(F)(F)F)c(-c2cc(Cl)cc(F)c2[N+](=O)[O-])c1,ZDXWHAQNYZUZDZ-UHFFFAOYSA-N
rxn:4:218221:226119,Cc1ccc(OCC2CC2)c(-c2cnc3ncnc(Cl)c3c2)c1,ZPCKMQOUFJQPDA-UHFFFAOYSA-N
rxn:4:211490:226422,Fc1ccc(N2CCCC2)c(-c2cncc3[nH]cc(Cl)c23)c1,LLSDWNXTCUVUGQ-UHFFFAOYSA-N
rxn:4:202947:227323,CCOC(=O)c1ncnc(Cl)c1-c1cnc(Cl)c(C(C)CC)c1,RLKVZVACPYASPI-UHFFFAOYSA-N
rxn:4:218397:226287,CC(C)COc1cc(Cl)ccc1-c1cnc(Cl)c2ncn(C)c12,FQDXHBYAUIRDAH-UHFFFAOYSA-N
rxn:4:220837:226298,N#Cc1ncnc2[nH]cc(-c3ccc(F)cc3OCC3CC3)c12,BMSNLJJOMBQEOY-UHFFFAOYSA-N
rxn:4:195161:226050,O=[N+]([O-])c1cc(Cl)c(F)c(-c2c(F)cc(OC(F)(F)F)cc2F)c1,IYFQAUKPUQROTL-UHFFFAOYSA-N
rxn:4:208157:226500,CC(C)COc1ncc(Cl)cc1-c1c([N+](=O)[O-])ccnc1Cl,QDBHPUVNUQRHPE-UHFFFAOYSA-N
rxn:4:218265:226422,Cc1cc2ncnn2cc1-c1cc(F)ccc1N1CCCC1,ZHWCCFNFQSWNJE-UHFFFAOYSA-N