Added 202 molecules from epoch 17297 for Q4QQW4

Q4QQW4_molecules.csv

@@ -33511,3 +33511,205 @@ F91BFB7CB9D8E3BD_C0D1ECD5BA4F9370_7009_UN,N([S](=O)(=O)CC1=CSC=C1)C(=O)C2=C(C=CC
 FA86C70DB78B2979_BE55DC16663187C9_6038_UN,CC1=NC(=C(C=C1)NC(C=C(C)C2=CC=C(C=C2)[N](=O)=O)=O)N,ABUDNZRWTJKDMC-UHFFFAOYSA-N
 FDD564302E115E66_072FFFC7F0B853F5_6026_UN,CC1=C(C=C(C=C1)[S](=O)(=O)NC3CCN(C2=NC=C(C)C=C2)CC3)[S](=O)(=O)N4CCOCC4,PLRNPUHJXBZROO-UHFFFAOYSA-N
 FEA2B2071EA1B88B_2B80781EAC4AC260_6029_UN,N([S](=O)(=O)C1=CC2=C(C=C1)C=CC=C2)[S](C3=NC=CC(=C3)O)(=O)=O,ZAGCJPOCCZKYNL-UHFFFAOYSA-N
+rxn:2:100503:149860,CC(NC1(C(C)CC2C3CC4CC(C3)CC2C4)CC1)c1ccc(-c2nc3nc[nH]c3c(=O)[nH]2)s1,NXPFHCILMRPFQY-UHFFFAOYSA-N
+rxn:2:101496:150884,COc1ccc(C(NOCC2CCCN2c2ccc3c(c2)OCO3)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1,KFFSRLJDRMVDDT-OCSSWDANSA-N
+rxn:2:102308:152317,CCOc1cc(NC(C)c2ccc(OCc3ccccc3)c3c2=CCC(=O)N=3)cnc1N1CCCC(C)C1,QURJOFCVXZZRSW-UHFFFAOYSA-N
+rxn:2:102399:169935,CC(=O)c1ccc(-c2ccc(SC(C)NC3CCC(S(=O)(=O)C4CCCC4)CC3)cc2)s1,JFAKFHVVQAAKCE-UHFFFAOYSA-N
+rxn:2:102793:104585,CC(CC(C)(C)S(=O)(=O)c1cccs1)NCCCCN1CCSC(C)(C)C1,YCAVLWGVEMXITM-UHFFFAOYSA-N
+rxn:2:102793:123990,CC(CC(C)(C)S(=O)(=O)c1cccs1)NCCO[Si]12OCCN(CCO1)CCO2,SULPJXAPSVADNC-UHFFFAOYSA-N
+rxn:2:103227:171048,CC(C)C(NCC(C)(C)CN1CCCN(C(C)C)CC1)c1ccc(-c2cccc3cc[nH]c(=O)c23)cc1,AWEDKGBHYOGFGE-UHFFFAOYSA-N
+rxn:2:103475:161382,CCN1CCN(c2ncc(C(C)NC(C)Oc3ccc(-c4ccc5c(c4)C(=O)CCS5)cc3)cc2C)CC1,QNNOCHYBTATJFD-UHFFFAOYSA-N
+rxn:2:103475:165358,CCN1CCN(c2ncc(C(C)NC(C)SCC#Cc3ccc4c(c3)C(=O)CC4)cc2C)CC1,KLLCBTKCBSVXEJ-UHFFFAOYSA-N
+rxn:2:104524:166740,CC(=O)n1ncc2ccc(-c3nc(C)c(C(C)NCCCN4CCC(C(C)(F)F)CC4)s3)cc21,CNSJJVOZCUJJLV-UHFFFAOYSA-N
+rxn:2:104545:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCC(C)(CC(C)C)N2CCCN(C)CC2)cn1,BXNMSMLIQMMREJ-UHFFFAOYSA-N
+rxn:2:104545:171048,CC(C)CC(C)(CNC(c1ccc(-c2cccc3cc[nH]c(=O)c23)cc1)C(C)C)N1CCCN(C)CC1,SLAUZYWVMGSANJ-UHFFFAOYSA-N
+rxn:2:105991:152317,CC(C)c1c(C2CCC2)nn(C2CC2)c1NC(C)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,XTBSACGDYNVRML-UHFFFAOYSA-N
+rxn:2:106665:147466,CCC(Cc1cnc(N2CCN(C)CC2)nc1)NC(C)c1cccc(-c2ccn(C3COC3)n2)c1OC,GYIQSXHVRBPQQC-UHFFFAOYSA-N
+rxn:2:106805:136378,CN1CCN(c2cccc(CNC3CCN(CCOS(C)(=O)=O)CC3)c2)CC1,HECUXKXUTDUJBS-UHFFFAOYSA-N
+rxn:2:107310:150471,CC(N[C@@H](c1ccc(O[Si](C)(C)C)cc1)C1CCC1)Oc1ccc(-c2cnn(C3CCC(=O)CC3)c2)cc1,REVRLVYIAYASJD-VGFJAJBZSA-N
+rxn:2:107422:136425,Cc1nc(NC(C)c2sc(N3CCN(C)CC3)nc2C)c(N2CCCC2CN(C)C)[nH]1,ZTSWYSWBXYMAEK-UHFFFAOYSA-N
+rxn:2:107439:145083,CCCC(NC(CC(C)C)CN1CCCN(C)CC1)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,GBOUNWLEEIDSHK-UHFFFAOYSA-N
+rxn:2:107594:152317,CCC(NC(C)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2)C(c1cccnc1)N1CCOCC1,YBJWHJYTXJMTCT-UHFFFAOYSA-N
+rxn:2:107980:159432,COc1cccc(OC(C)Nc2c(C3CCC3)cnn2C(C)C2CC2(F)F)c1C(=O)C1(C)CC1,NQISAFWYWHVJHA-UHFFFAOYSA-N
+rxn:2:108647:135127,CON(C)Cc1cc(NC(C)c2cnc(N3CCN(C)CC3)nc2C)cc2c1OCOC2,LOBYBGXTKPEMHI-UHFFFAOYSA-N
+rxn:2:108871:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1ccc(OCN2CCN(C)CC2)cc1,OXFYVPMAEVCVEW-UHFFFAOYSA-N
+rxn:2:109100:124544,CCCN(C)CCC(C)NCC1C(F)(F)C12CCCC2,XVRNJSLPMPOKPW-UHFFFAOYSA-N
+rxn:2:110323:126606,CCOS(=O)(=O)c1ncccc1NC1C(=NOC)C2CCC1(C)C2(C)C,AYRSVBMOIWWBRK-UHFFFAOYSA-N
+rxn:2:110698:127186,CC(CCCN(C)C(C)C)NCC(F)(F)CN1CCC2(CC2)C1,PZLMOETZFYQHPT-UHFFFAOYSA-N
+rxn:2:110698:133486,CC(CCCN(C)C(C)C)NCCC(F)(F)C1CCCC1,AILWCFABQYYAJV-UHFFFAOYSA-N
+rxn:2:110724:136378,CCOc1ccc(C#CCNC2CCN(CCOS(C)(=O)=O)CC2)cn1,RHBKNSPOSIOMLP-UHFFFAOYSA-N
+rxn:2:110807:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)N[C@H](CC(C)C)c1ccc(OC)cc1C,GFGHGICXFDZROP-GEPVFLLWSA-N
+rxn:2:110967:149683,CCCC(NC(C)C(C)N1CCN(C(C)CC)CC1)c1ccc(-c2ccc3[nH][nH]c(=O)c3c2)cc1,KBRZOEBATKWSBQ-UHFFFAOYSA-N
+rxn:2:110967:156582,CCC(C)N1CCN(C(C)C(C)NC(C)c2cc(-c3ccc4[nH]ncc4c3C)ccc2OC)CC1,FWMZMOGTXWDNHG-UHFFFAOYSA-N
+rxn:2:110967:159241,CCC(C)N1CCN(C(C)C(C)NC(C)c2cc(-c3ccc4[nH]c(=O)[nH]c4c3)ccc2OC)CC1,JVHLKHWSTDGFNB-UHFFFAOYSA-N
+rxn:2:110967:159862,CCC(C)N1CCN(C(C)C(C)NC(C)c2ccc(OC)c(-c3ccc4s[nH]c(=O)c4c3)c2)CC1,NFEMIGIRBMGTBQ-UHFFFAOYSA-N
+rxn:2:111267:124086,CCCCN(C)C1CCCC1NCC1(CC)CC(F)(F)C1,AIKLKNNIXDEFTH-UHFFFAOYSA-N
+rxn:2:111455:160431,COc1cc(C#CCNC2CCCCCC2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1,TVPKKOQGHLUZBV-UHFFFAOYSA-N
+rxn:2:111571:152317,CC(Nc1ccc(N2CCN(C3COC3)CC2)cn1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,DOHZNPUZEHRLBK-UHFFFAOYSA-N
+rxn:2:111855:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)N[C@H](CC(C)C)c1ccc(C)s1,ZDBZSGOUDRJHGS-HWYAHNCWSA-N
+rxn:2:112366:129793,CC(CCN1CCSC(C)(C)C1)NCC(C)(C)S(=O)(=O)c1ccn(C(C)C)n1,CYMZALRJPKJEHJ-UHFFFAOYSA-N
+rxn:2:112986:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCc1ccnc(N(CC)C(C)C)c1,CQEAHIFIMBCLIV-UHFFFAOYSA-N
+rxn:2:113250:118689,CC(CCCCN1CCCSCC1)Nc1ncccc1OC(=O)C(C)C,DEXROHMJJDJSPK-UHFFFAOYSA-N
+rxn:2:113527:155334,CCOc1ccc2c(c1)c(C(NCc1ccnc(N3CCC(N(C)C)CC3)n1)C1CCC1)cn2C,YXWMPSLORFBUAX-UHFFFAOYSA-N
+rxn:2:113527:159007,CCOCc1cccc(-c2ccc(C(C)NCc3ccnc(N4CCC(N(C)C)CC4)n3)c3c2OCO3)c1,USIGJPRECJWTSV-UHFFFAOYSA-N
+rxn:2:113527:87087,CCC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)c1cnc(N2CCN(C(C)C)CC2)cc1C,VERDPPUGGBWKPW-UHFFFAOYSA-N
+rxn:2:113527:90432,CCc1nc(N2CCC(C)CC2)sc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,RTMHWTLPWFYVTC-UHFFFAOYSA-N
+rxn:2:114185:136378,CCn1ccc(S(=O)(=O)C(C)(C)CNC2CCN(CCOS(C)(=O)=O)CC2)n1,HHBUIQVTAACKMY-UHFFFAOYSA-N
+rxn:2:115663:146108,CS(=O)(=O)CCN1CCCCC1CNC1CCc2ccc(-c3cnn(S(C)(=O)=O)c3)cc21,TWAVDMXTZUFLHM-UHFFFAOYSA-N
+rxn:2:115827:149999,COCc1cc(N2CCC(Nc3cccn(CCCN4CCOCC4)c3=O)CC2)nc(-c2cccnc2)n1,VESBOQMYMRZXQN-UHFFFAOYSA-N
+rxn:2:115952:118088,COCC1(C)CCN(c2ccc(NC(C)SCC3C(c4ccsc4C(C)=O)C3(F)F)cn2)CC1,CELUZPDEAXJAAO-UHFFFAOYSA-N
+rxn:2:116885:155367,CCOS(=O)(=O)C[C@@]12CC[C@@H](CC1NCCn1c(=O)[nH]c3ncccc3c1=O)C2(C)C,XXLSRNXWIDSZEH-APEPYPMRSA-N
+rxn:2:117494:158217,CS(=O)(=O)CCN1CCC(CNC2CCc3c(-c4cnn(S(C)(=O)=O)c4)cccc32)C1,XVDUSOJARRDWRW-UHFFFAOYSA-N
+rxn:2:117494:165217,CS(=O)(=O)CCN1CCC(CNC2COc3cccc(-c4cnn(S(C)(=O)=O)c4)c32)C1,AYUABHWQYFIXQG-UHFFFAOYSA-N
+rxn:2:117659:152317,CC(NCC(C)(C)CN1CCN(C)CC1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,KNKDBLYXUVSGFM-UHFFFAOYSA-N
+rxn:2:117893:143818,CCC(NC(C)CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)c1cnc(N2CCN(C)CC2)cc1C,LMZRUFZCGPRRBM-UHFFFAOYSA-N
+rxn:2:118766:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2cn(C3CCCN(C)C3)nc2C2CCC2)cn1,WKOSEWLVTDZQQP-UHFFFAOYSA-N
+rxn:2:118776:144196,CC(C)C(NCC1(CN(C)C2CCS(=O)(=O)C2)COC1)c1ccc(-c2cccc3nc[nH]c(=O)c23)cc1,FHDSEETXNUHEON-UHFFFAOYSA-N
+rxn:2:118935:73038,CCC(Nc1cnc(OCCN2CCOCC2)nc1)c1cnc(N2CCN(CC)CC2)cc1C,LPMXGRRYAIZWQP-UHFFFAOYSA-N
+rxn:2:118935:79723,CCC(Nc1cnc(OCCN2CCOCC2)nc1)c1ccc(N2CCN(CC)CC2)nc1C,WXEJAEQOQGWIEL-UHFFFAOYSA-N
+rxn:2:119530:136425,Cc1ccc(CNC(C)c2sc(N3CCN(C)CC3)nc2C)c(N2CCC(N(C)C)CC2)n1,GQZHWAPSQUQKHK-UHFFFAOYSA-N
+rxn:2:119530:144270,CC(=O)c1cccc(C2C(CSC(C)NCc3ccc(C)nc3N3CCC(N(C)C)CC3)C2(F)F)n1,ZYTHWVQGBFOXAE-UHFFFAOYSA-N
+rxn:2:119754:149169,CCC1C(F)(F)C12CCC(NCC(c1ccc3c(c1)ncn3C1CC1)N(C)C)CC2,BXYIORMMTLYYPI-UHFFFAOYSA-N
+rxn:2:120343:152317,CC(Nc1ccc(N2CCN(C3COC3)C[C@H]2C)cn1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,URTNENPUHRFSFD-ZMFCMNQTSA-N
+rxn:2:121750:144850,CCOc1cc(N2CCN(CC)CC2)ccc1NC(C)c1csc(-c2cnc(N3CCOCC3)nc2)c1,YRIRLYKTGSTRKZ-UHFFFAOYSA-N
+rxn:2:121750:147360,CCOc1cc(N2CCN(CC)CC2)ccc1NC(C)c1ncccc1-c1cnc(N2CCOCC2)nc1,KRADHVJXHOSQNX-UHFFFAOYSA-N
+rxn:2:122613:143973,COc1ccc(CNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1CN1CCOCC1,XKZWJINEBJYBHG-UHFFFAOYSA-N
+rxn:2:122646:136378,CN1CCN(CCOc2ccc(NC3CCN(CCOS(C)(=O)=O)CC3)cn2)CC1,MIUUKVZNZZGXLT-UHFFFAOYSA-N
+rxn:2:122830:160431,COc1cc(OC)c(OC)cc1CNC1CCCCCC1OS(=O)(=O)c1ccc(C)cc1,ODSSZWRVZYUGDQ-UHFFFAOYSA-N
+rxn:2:123022:158008,CCC(C)C(CNC(c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)C(C)C)N1CCOC(C)(C)C1,GOIWSXDIICWTSM-UHFFFAOYSA-N
+rxn:2:123036:155971,CCOc1nc(N2CCC(C)(C)CC2)ccc1NC(C)c1ccnc(-c2ccnc(N3CCN(C)CC3)c2)c1,KSYXKEFROSVFNA-UHFFFAOYSA-N
+rxn:2:123126:152317,CC(C)Oc1cc(C2CCN(C)CC2)ncc1NC(C)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,MJRIUKCMYDCXBD-UHFFFAOYSA-N
+rxn:2:123196:70228,CCc1nc(N2CCN(CC)CC2)sc1C(C)Nc1n[nH]cc1N1CCC(CN(C)C)CC1,KHBXWGJZFIDZJG-UHFFFAOYSA-N
+rxn:2:123406:152317,CC(Nc1ccc(N2CCN(C3COC3)C[C@@H]2C)cn1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,URTNENPUHRFSFD-HMTLIYDFSA-N
+rxn:2:123519:152317,CCC(NC(C)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2)c1cnc(N2CCOCC2)c(C)c1,XFTQJMKSEVDYFE-UHFFFAOYSA-N
+rxn:2:125092:149892,CC(CC(c1ccccn1)N1CCN(C)CC1)NC(C)(C)CN(C)Cc1ccc2oc(=O)[nH]c2c1,FQPGURJFUKUIQL-UHFFFAOYSA-N
+rxn:2:126274:95638,CC(=O)c1cccc(C#CCCSC(C)N[C@@H](Cn2nc(C3CC3)ccc2=O)C(C)C)c1,MSJRAFJHXWMCIA-KUXBLMNESA-N
+rxn:2:126586:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cccnc1N1CCN(CCCC)CC1,RZNYROGCGFOVRA-UHFFFAOYSA-N
+rxn:2:126811:145077,CCC(C)C(CN1CCCN(C)CC1)NC(C)CCc1ccc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1,HATPNPAFXFJLGY-UHFFFAOYSA-N
+rxn:2:126811:145705,CCC(C)C(CN1CCCN(C)CC1)NC(c1ccc(-c2cnc3[nH]c(=O)[nH]c3c2)cc1)C(C)C,VWGRBOMEXCZXEB-UHFFFAOYSA-N
+rxn:2:127288:144000,Cc1c(C(C)NC2CCc3cc(-c4cnc(N5CCOCC5)nc4)ccc32)cnn1C1CCS(=O)(=O)C1,ORORPGDMKVZCEC-UHFFFAOYSA-N
+rxn:2:127288:154474,Cc1c(C(C)NC2CCc3c(-c4ccnc(N5CCOCC5)c4)cccc32)cnn1C1CCS(=O)(=O)C1,BLHYFQGWFXOXTF-UHFFFAOYSA-N
+rxn:2:129793:136198,CCC(CN1CCSC(C)(C)C1)NCC(C)(C)S(=O)(=O)c1ccn(C(C)C)n1,IEGBQBKVEPXKFR-UHFFFAOYSA-N
+rxn:2:131376:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NC(C)CCC(C)c1cccs1,MBKCUFFBELLEQW-UHFFFAOYSA-N
+rxn:2:131513:154760,CC(CN1CCN(C)CC1)C(NC(C)(C)CN(C)Cc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,WGYKQWBYTFPXMG-UHFFFAOYSA-N
+rxn:2:132243:70228,CCc1nc(N2CCN(CC)CC2)sc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)c1,OWVPSXLMCKVJMV-UHFFFAOYSA-N
+rxn:2:133218:166079,CC(Nc1cnccc1OC1CCCN(C)C1)c1ccccc1OC1CS(=O)(=O)CC1N(C)C,SHAQNTUETWUDNU-UHFFFAOYSA-N
+rxn:2:134603:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)N[C@H](CCC(C)C)c1cccs1,DYNQMSOVHPEIOC-HWYAHNCWSA-N
+rxn:2:134714:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NC2CCN(c3cc(N(C)C(C)C)ncn3)CC2)cn1,IAEFAIUKNSPRKE-UHFFFAOYSA-N
+rxn:2:135062:149683,CCCC(NCC(C(C)C)N1CCN(C(C)C)CC1)c1ccc(-c2ccc3[nH][nH]c(=O)c3c2)cc1,MODJHNISHPMSNJ-UHFFFAOYSA-N
+rxn:2:135267:143818,CC1CN(C)CC(CNC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)N(Cc2ccncc2)C1,HJIYGJXEAGHZHR-UHFFFAOYSA-N
+rxn:2:135433:152317,Cc1nc(NC(C)c2ccc(OCc3ccccc3)c3c2=CCC(=O)N=3)ccc1N1CCN(C(C)C)CC1,BSGQYXOAPQXHRT-UHFFFAOYSA-N
+rxn:2:136518:146538,COc1ccc(C(Nc2cc3c(cc2N2CCOCC2)OCO3)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,WEIYXOXDONMXEI-UHFFFAOYSA-N
+rxn:2:136518:150884,COc1ccc(C(Nc2cc3c(cc2N2CCOCC2)OCO3)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1,WEIYXOXDONMXEI-MUFRIFMGSA-N
+rxn:2:136805:155318,CCCc1cc(N2CCC(NCC3C(c4cnc(OC)nc4OC)C3(F)F)CC2)nc(-c2cccnc2)n1,JDTXQLBDVXMPOT-UHFFFAOYSA-N
+rxn:2:137912:140359,CC(=O)c1cn([C@H]2C[C@H](CSC(C)NCC(F)(F)CN3CCSC(C)C3C)C2)nn1,OWJORXQQTROHMT-SOXDCENTSA-N
+rxn:2:138182:104010,CCN1CCN(c2nc(COC)c(C(C)Nc3nc(CN4CCC(N(C)C)CC4)cs3)s2)CC1,PHKSTWQPRYLFEQ-UHFFFAOYSA-N
+rxn:2:138716:152317,CC(NC(C)(C)CN1CCN(c2ncccn2)CC1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,XTEBWWCHELDBCI-UHFFFAOYSA-N
+rxn:2:138945:140417,CCOc1cc(NC(c2ccccc2CN2CCSCC2)C2CCC2)cc(S(=O)(=O)CC)c1,IJIQYNRWNMCNCJ-UHFFFAOYSA-N
+rxn:2:139262:137698,CC(NCc1ccnc(N2CCN(C(C)C)CC2)n1)SCCCc1ccc2c(c1)C(=O)CC2,XHLYKZUDYHCVHM-UHFFFAOYSA-N
+rxn:2:139606:143973,CN1CCCN(Cc2cc(CNC3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)no2)CC1,CLLYTGRSBHZISY-UHFFFAOYSA-N
+rxn:2:140201:152317,CC(NCC(c1cccnc1)N1CCN(C2CC2)CC1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,TWQKDAMPVWLONW-UHFFFAOYSA-N
+rxn:2:140340:159432,COc1cccc(OC(C)Nc2c(C(C)C)cnn2C(C)C2CC2(F)F)c1C(=O)C1(C)CC1,FHZHVMQQLNVIDC-UHFFFAOYSA-N
+rxn:2:140953:143973,CC(C)N1CCN(Cc2cccnc2NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1,YUSVXMQTNNDTHG-UHFFFAOYSA-N
+rxn:2:140953:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1ncccc1CN1CCN(C(C)C)CC1,CDRALBHIJCWIAF-UHFFFAOYSA-N
+rxn:2:141992:152317,CC(NC(C)(Cc1ccc[nH]1)N1CCN(C)CC1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,XUIHXYZHXTXBEE-UHFFFAOYSA-N
+rxn:2:142103:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2oc(CN3CCOCC3(C)C)cc2C)cn1,PMLVPAJCEOIUTA-UHFFFAOYSA-N
+rxn:2:142142:159606,CC(C)CC12CC3CC(C1)C(C(C)NC(C)c1ccc(-c4ccc(-c5ccc(=O)[nH]n5)cc4)cn1)C(C3)C2,VPRICSVEYJJISE-UHFFFAOYSA-N
+rxn:2:142169:145083,CCCC(NC(CCN1CCCN(C)CC1)C(C)C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,ASEPAEXFYJMGDP-UHFFFAOYSA-N
+rxn:2:142169:149683,CCCC(NC(CCN1CCCN(C)CC1)C(C)C)c1ccc(-c2ccc3[nH][nH]c(=O)c3c2)cc1,JWQCPTKWPIBFII-UHFFFAOYSA-N
+rxn:2:144203:147241,CC(C)c1nn(-c2ccncc2C2CC2)cc1NC(C)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,BZIPLDFCGBNTRW-UHFFFAOYSA-N
+rxn:2:145930:143973,CN1CCC(Cn2cnc3cc(NC4CCN(C5=NS(=O)(=O)c6ccccc65)CC4)ccc32)CC1,RIOTYPMHSJPKHQ-UHFFFAOYSA-N
+rxn:2:147005:68336,CCc1[nH]c(=O)c(S(=O)(=O)CC)cc1CNC1CCN(c2cncc(OC(C)C)c2)CC1,JCJWUAJZUXHNPK-UHFFFAOYSA-N
+rxn:2:147968:166266,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NC(c1ccc2c(c1)oc(=O)n2C)C(C)C,IASVLUXQENRSKY-UHFFFAOYSA-N
+rxn:2:150474:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cc(C(C)C)nn1-c1cccnc1OCC,JWCBDCFJEFJEIJ-UHFFFAOYSA-N
+rxn:2:151078:171796,CC(C1CC1)C(Nc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)c1ccc(-c2cccc(C3CC3)c2)cc1,QFAYHOAQTYMQCE-UHFFFAOYSA-N
+rxn:2:154310:166169,CC(NC(c1ccc2[nH]c(=O)[nH]c2c1)C1CCCO1)SCC1C(c2ccc3c(c2)C(=O)CC3)C1(F)F,DWQWGLLTHOOETR-UHFFFAOYSA-N
+rxn:2:154576:143973,CN1CC(NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CCC1c1ncc2cnn(C)c2n1,YPSDUQHHLNSJMR-UHFFFAOYSA-N
+rxn:2:164268:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cc(CC(C)C)nn1-c1cnccc1OC,ULXHSTYCRUJVMW-UHFFFAOYSA-N
+rxn:2:165400:124533,COCC1C(F)(F)C12CCC(Nc1c(C)nn(C)c1N(C)CCc1ccncc1)CC2,BYILLPQWQCHYKB-UHFFFAOYSA-N
+rxn:2:66159:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NC(C)CCC(C)c1ccsc1,CIUVYDZXWXASCD-UHFFFAOYSA-N
+rxn:2:67656:102793,CC(CC(C)(C)S(=O)(=O)c1cccs1)NC1CC(C)(C)SC(C)(C)C1,WASSBPQHASTRAE-UHFFFAOYSA-N
+rxn:2:68267:144920,COCCC1(NC(C)c2c(-c3cccc(OC(C)C)c3)cn[nH]c2=O)CCC(F)(F)CC1,FSOXGLSMASWGEJ-UHFFFAOYSA-N
+rxn:2:68530:152317,CC(Nc1ccc(N(C2CCSCC2)C2CC2)nc1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,LFJICLCLFQBCKD-UHFFFAOYSA-N
+rxn:2:69185:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cccc(OCCN2CCN(C)CC2)c1,SKNAVJHBXWHNGD-UHFFFAOYSA-N
+rxn:2:69793:127373,CC(Nc1cnc(N2CCCC2)nc1N1CCCC1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1,KPOANJYFHYKGHN-UHFFFAOYSA-N
+rxn:2:69793:83254,CCN(CC)CCn1ccc2c1CCCC2Nc1cnc(N2CCCC2)nc1N1CCCC1,FEOWVSJWVULKJR-UHFFFAOYSA-N
+rxn:2:70047:149426,CCc1c(C(C)C(C)C)n[nH]c1NC(C)SCCC#Cc1ccc(C(=O)C2CC2)cc1,FYOGHEQDZVRQRU-UHFFFAOYSA-N
+rxn:2:71125:121441,CCn1ncc(C#CCO[Si](C)(C)C)c1C(C)Nc1cn(C)nc1S(=O)(=O)C1COC1,IDROYLNTPISDMT-UHFFFAOYSA-N
+rxn:2:71480:84241,CCOc1cc(C)c(C)cc1C(CN1CCOCC1)NCC1(c2cccnc2)CS(=O)(=O)C1,FQEQQZXHZDDHPL-UHFFFAOYSA-N
+rxn:2:71941:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cc(C(F)C(C)C)n(C)n1,ILFUGBGZELOGFN-UHFFFAOYSA-N
+rxn:2:72215:143818,COc1ccccc1N1CCN(CC(C)NC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)CC1,OEJMDPPWDUFDHR-UHFFFAOYSA-N
+rxn:2:72236:78919,CCCC[C@H]1CC[C@H](C2CCC(NCC(c3ccncc3)N(C)OC)CC2)CC1,JYEPBSFSTIHQJO-MDBHLBNNSA-N
+rxn:2:72250:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCc1ccc2c(c1)OC(C)CN2CCN(C)C,XVSKZDZBBWCCMY-UHFFFAOYSA-N
+rxn:2:73080:120398,COc1ccc(C(CN2CCCCC2)Nc2ccc(OC)c(OS(=O)(=O)F)c2)cc1OC,HZMBQYCZEXQSFS-UHFFFAOYSA-N
+rxn:2:73257:139138,COc1ccc(SNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)c(OC)c1,WXIGVJUBIPTVDX-UHFFFAOYSA-M
+rxn:2:73334:161548,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(=O)[nH]n3C(C)C3(C)CC3)C2(F)F)cc1,USGFRNNJZLLMFW-UHFFFAOYSA-N
+rxn:2:73657:145142,COCC1C(F)(F)C12CCC(NC(N=CN(C)C)c1cc(C(=O)c3ccccc3)c[nH]1)CC2,VFTPEEFBHRQKHS-UHFFFAOYSA-N
+rxn:2:73657:149791,COCC1C(F)(F)C12CCC(NC(/N=C/N(C)C)c1cc(C(=O)c3ccccc3)c[nH]1)CC2,VFTPEEFBHRQKHS-MUFRIFMGSA-N
+rxn:2:73991:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2c(C)nn(C)c2N2CCCN(C)CC2)cn1,XIISMIYLLGLLGS-UHFFFAOYSA-N
+rxn:2:74043:152317,CC(Nc1ccc(N2CCN(C3COC3)CC2C)cn1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,URTNENPUHRFSFD-UHFFFAOYSA-N
+rxn:2:74109:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCC(c1ccncc1)N(C)C(C)C,ODHPRFUJYBNWCN-UHFFFAOYSA-N
+rxn:2:74153:110033,CCN1CCN(c2nc(C3CC3)c(C(C)Nc3cccnc3N3CCC(N(C)C)CC3)s2)CC1,NCINIVYIXLSUAM-UHFFFAOYSA-N
+rxn:2:74153:70228,CCc1nc(N2CCN(CC)CC2)sc1C(C)Nc1cccnc1N1CCC(N(C)C)CC1,QSKHDGLVYDLNFA-UHFFFAOYSA-N
+rxn:2:74197:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)N[C@@H](CC(C)C)c1ccc(CC)s1,SDFLKXFXEPEGNC-QHELBMECSA-N
+rxn:2:74683:70228,CCc1nc(N2CCN(CC)CC2)sc1C(C)Nc1cnccc1OCCN1CCCCC1,REMJRCQZYHVNKA-UHFFFAOYSA-N
+rxn:2:74683:73038,CCC(Nc1cnccc1OCCN1CCCCC1)c1cnc(N2CCN(CC)CC2)cc1C,HRPYJBARXBUFQU-UHFFFAOYSA-N
+rxn:2:74888:150339,CC(NCC(C1CCOC1)N1CCC(N(C)C)CC1)c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)ccn1,LLUKTBHVNNJOKD-UHFFFAOYSA-N
+rxn:2:74949:160431,COc1cc(NC2CCCCCC2OS(=O)(=O)c2ccc(C)cc2)ccc1OCC1CC1,QBUZRGGJCFHAKC-UHFFFAOYSA-N
+rxn:2:75130:136425,CCOCC1CCN(c2ncccc2NC(C)c2sc(N3CCN(C)CC3)nc2C)CC1,PENWJQYOEZTEGW-UHFFFAOYSA-N
+rxn:2:75325:160431,COc1ccc(NC2CCCCCC2OS(=O)(=O)c2ccc(C)cc2)c(OCC2CC2)c1,ZSJZLGWJSKYQNL-UHFFFAOYSA-N
+rxn:2:75444:162907,C=C=Cc1ccc(C(C)NC(C)C(c2ccccn2)N2CC(C)CC(C)C2)c(-c2cc(=O)[nH]cc2OC)c1,CZTJXVAUQJFCFU-UHFFFAOYSA-N
+rxn:2:75953:155284,CCS(=O)(=O)C1(CNC(C)c2ccc(OC)c(-c3cnc(OC(C)C)s3)c2)CCOCC1,CMGIKHRNSPDDJQ-UHFFFAOYSA-N
+rxn:2:76663:152052,Cc1c(-c2ccnc(N3CCOCC3)c2)cccc1C(C)NCC(C)(C)CS(=O)(=O)C1CCCN(C)C1,IPMUFCZSXMLHCK-UHFFFAOYSA-N
+rxn:2:76663:159074,CC(NCC(C)(C)CS(=O)(=O)C1CCCN(C)C1)c1sccc1-c1csc(N2CCOCC2)n1,YNYUUWPZUBGIEJ-UHFFFAOYSA-N
+rxn:2:77226:158008,COCC(C)(CNC(c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)C(C)C)N1CCOC2CCCCC21,NAIJNRDUVLBXQV-UHFFFAOYSA-N
+rxn:2:77630:149683,CCCC(NC(C)C(C)N1CCN(CC(C)C)CC1)c1ccc(-c2ccc3[nH][nH]c(=O)c3c2)cc1,DHMQSVADZZZCTC-UHFFFAOYSA-N
+rxn:2:77846:89941,CCOS(=O)(=O)CC12CCC(CC1Nc1cccnc1N(C)OC)C2(C)C,HTXDYTZUIQLYNY-UHFFFAOYSA-N
+rxn:2:78467:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2cccnc2N2CCN(C(C)(C)C)CC2)cn1,TURHJMDXDGQMFS-UHFFFAOYSA-N
+rxn:2:79031:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1ccc(N2CCN(CCC(C)C)CC2)cc1,GFNNXDLAORRZDL-UHFFFAOYSA-N
+rxn:2:79107:70228,CCc1nc(N2CCN(CC)CC2)sc1C(C)Nc1ccc(N2CCC(N(C)C)CC2)cc1C,SPTQFPJHHWTXLS-UHFFFAOYSA-N
+rxn:2:79124:118870,CC(=O)c1ccc(C2C(CSC(C)NCC3(S(=O)(=O)C4CCCC4)COC3)C2(F)F)s1,ICLRRKXYEPAKQV-UHFFFAOYSA-N
+rxn:2:79124:124690,CC(=O)c1sccc1C#CCSC(C)NCC1(S(=O)(=O)C2CCCC2)COC1,WBDBVRJGQWISRS-UHFFFAOYSA-N
+rxn:2:79331:151157,COc1cc(OC)cc(-c2[nH]c(C(C)NCC3(CCN(C)C)CC(F)(F)C3)nc2C)c1,KGIDQHMCROSAPK-UHFFFAOYSA-N
+rxn:2:79450:152317,CCC(C)N1CCN(c2ccncc2NC(C)c2ccc(OCc3ccccc3)c3c2=CCC(=O)N=3)CC1,YSVYXJORAAHKKX-UHFFFAOYSA-N
+rxn:2:79691:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCCN(C)c2ccc(C3CCN(C)CC3)nn2)cn1,GJFQVEPQNZWPRI-UHFFFAOYSA-N
+rxn:2:80643:70228,CCc1nc(N2CCN(CC)CC2)sc1C(C)Nc1ccc(N2CCC(N(C)C)C2)cn1,QJRNVCOJYPHGSH-UHFFFAOYSA-N
+rxn:2:82563:143973,Cc1nc(NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)sc1CN1CCOCC1,JSXOBDMNFKVZBC-UHFFFAOYSA-N
+rxn:2:82686:118088,CCC1(Oc2ncncc2NC(C)SCC2C(c3ccsc3C(C)=O)C2(F)F)COC1,ANULVKVYIQKWSG-UHFFFAOYSA-N
+rxn:2:83186:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)N[C@@H](CC(C)C)c1ccc(OC)cc1C,GFGHGICXFDZROP-ZZHFZYNASA-N
+rxn:2:83198:155367,COS(=O)(=O)C[C@@]12CC[C@@H](CC1NCCn1c(=O)[nH]c3ncccc3c1=O)C2(C)C,RMDAMKHOOCJWRV-UKEAJUSLSA-N
+rxn:2:83544:152317,CC(NC(C)(C)CN1CCN(Cc2ccncc2)CC1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,NWPXYLBAQXRDPZ-UHFFFAOYSA-N
+rxn:2:83811:169013,CC(NC1(CS(C)(=N)=O)CC(F)(F)C1)c1ccc(-c2ccc(N3CCCCC3)cc2)s1,UHJJKGAZCGYSHF-UHFFFAOYSA-N
+rxn:2:84991:129793,CC(C)n1ccc(S(=O)(=O)C(C)(C)CNC2CC(C)(C)SC(C)(C)C2)n1,MSIJBNLWZUEDRK-UHFFFAOYSA-N
+rxn:2:85571:136378,CCc1cc(OS(=O)(=O)F)ccc1NC1CCN(CCOS(C)(=O)=O)CC1,CZCSATASICKNNI-UHFFFAOYSA-N
+rxn:2:86226:136378,CCc1ccc(S(=O)(=O)F)cc1NC1CCN(CCOS(C)(=O)=O)CC1,MHUHISIVJRUCJO-UHFFFAOYSA-N
+rxn:2:86285:151441,CC(C)CC12CC3CC(C1)C(CC(C)NC(c1ccc4[nH]c(=O)[nH]c4c1)c1cc[nH]n1)C(C3)C2,SUJQIEQRYXFIMI-UHFFFAOYSA-N
+rxn:2:87711:152317,CCN1CCN(c2ncc(CNC(C)c3ccc(OCc4ccccc4)c4c3=CCC(=O)N=4)cc2C)CC1,GVKZUAXOEBCXIW-UHFFFAOYSA-N
+rxn:2:88353:110033,CCN1CCN(c2nc(C3CC3)c(C(C)Nc3cnccc3N3CCC(N(C)C)C3)s2)CC1,MINXBWQHCOOFAR-UHFFFAOYSA-N
+rxn:2:88870:129793,CC(CCCN1CCSC(C)(C)C1)NCC(C)(C)S(=O)(=O)c1ccn(C(C)C)n1,PCHGLCXIBIVETP-UHFFFAOYSA-N
+rxn:2:89427:134989,CC(NCC1CN(CCC2CSC2)CCN1C)c1cccc(S(=O)(=O)F)c1,VMHFWJQZVUFVSE-UHFFFAOYSA-N
+rxn:2:89583:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCC#Cc1cccc(OCC(C)C)c1,DPTXUCKKVRPFSD-UHFFFAOYSA-N
+rxn:2:90375:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCN(C)CCC2CCCN(C)C2)cn1,MMJNMRQGONBWTP-UHFFFAOYSA-N
+rxn:2:91059:140359,CC(=O)c1cn([C@H]2C[C@@H](CSC(C)NCC(F)(F)CN3CCSC(C)C3C)C2)nn1,OWJORXQQTROHMT-DWVVOELRSA-N
+rxn:2:91415:143784,CCC(NC1(c2ncc[nH]2)CC(C)CC(C)(C)C1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,MJBZRDDJMTWFBC-UHFFFAOYSA-N
+rxn:2:91538:160431,COc1ccc(OC)c(C2CC2C(C)NC2CCCCCC2OS(=O)(=O)c2ccc(C)cc2)c1,JBZMIWYVCAKCFJ-UHFFFAOYSA-N
+rxn:2:91681:164099,CC(NCC1CN(C)CCN1CCC1CSC1)c1cc(-c2ccc(S(C)(=O)=O)nc2)cs1,UQQDLFRRBHTYFU-UHFFFAOYSA-N
+rxn:2:92439:160431,COc1ccc(CNC2CCCCCC2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC,QTAMTNHCVCCKHE-UHFFFAOYSA-N
+rxn:2:93279:152317,CC(NCc1ccnc(N2CCN(C(C)(C)C)CC2)c1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,NNQBEPPMEQZANH-UHFFFAOYSA-N
+rxn:2:94015:137698,CC(NCc1nccc(N2CCN(C(C)C)CC2)n1)SCCCc1ccc2c(c1)C(=O)CC2,QZRAYAZATZZQGL-UHFFFAOYSA-N
+rxn:2:94015:146041,CC(NCc1nccc(N2CCN(C(C)C)CC2)n1)SCC#Cc1ccc2c(c1)C(=O)CCO2,DWCFXIVAXRMLHP-UHFFFAOYSA-N
+rxn:2:94139:146538,COc1ccc(C(NC[C@H]2C[C@@H](OC)CN2c2cncc(C)n2)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,YRWWWRRIXIAJAL-ZJBJZFMFSA-N
+rxn:2:94139:150884,COc1ccc(C(NC[C@H]2C[C@@H](OC)CN2c2cncc(C)n2)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1,YRWWWRRIXIAJAL-JUCFHTIQSA-N
+rxn:2:94343:118088,COC1(Cn2cnc(NC(C)SCC3C(c4ccsc4C(C)=O)C3(F)F)n2)CCCC1,ZMKGSDLIGLKFQQ-UHFFFAOYSA-N
+rxn:2:95109:106196,CC(NCC(C)(C)S(=O)(=O)c1ccnn1C)c1cnccc1OCCN1CCOCC1,UCUATUHDCYOYCQ-UHFFFAOYSA-N
+rxn:2:96268:98788,CCC(CN(C)C1CCN(C)CC1)NCC(F)(F)CN1CCSC(C)C1,WBICODBAMAYWEK-UHFFFAOYSA-N
+rxn:2:96523:152317,Cc1cc(C2CCCCN2C(C)C)cnc1NC(C)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,JDOQYJVQUSSYDP-UHFFFAOYSA-N
+rxn:2:96933:165358,CC(NCC(C)N(c1cn[nH]c1)C1CCSC1)SCC#Cc1ccc2c(c1)C(=O)CC2,YRDQVZLFDQBCKW-UHFFFAOYSA-N
+rxn:2:97326:162371,COCC1(NC(C)c2ccc(OC)c(-c3cn[nH]c3C(C)C)c2)CC(C[Si](C)(C)C)C1,YAJJIGJLEZGOHM-UHFFFAOYSA-N
+rxn:2:97417:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2c3c(nn2C2CCCCC2)CCN(C)C3)cn1,IFRPIZPDHAPPBG-UHFFFAOYSA-N
+rxn:2:98608:147439,CC(NCCC(N1CCS(=O)(=O)CC1)C(C)(C)C)c1ccc(-c2cccc(N3CCOCC3)c2)s1,CPMPBMAIFDSJNX-UHFFFAOYSA-N
+rxn:2:98608:152826,CC(NCCC(N1CCS(=O)(=O)CC1)C(C)(C)C)c1cc(-c2ccnc(N3CCOCC3)c2)cs1,DGQXXWPCKWWCDJ-UHFFFAOYSA-N
+rxn:2:98647:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1csc(N(C)CCC(C)C)n1,OJLGWODNOVWPOR-UHFFFAOYSA-N
+rxn:2:98728:153696,CCCC(NCC(F)(F)CN1CCN(C)CC1C)c1ccc(-c2c[nH]c(=O)c3ncn(C)c23)cc1,WRBYYPDMDMFPHK-UHFFFAOYSA-N
+rxn:2:99521:135163,CC(=O)c1ccccc1C#CCCSC(C)NCC12CC(S(C)(=O)=O)(CO1)C2,VGCXBPHPTHJGQD-UHFFFAOYSA-N
+rxn:2:99561:153921,CCOC1(CNC(C)c2ncccc2-c2ccc(CN3CCOCC3)cc2)CS(=O)(=O)C1,PBEJUCUZLHCNAV-UHFFFAOYSA-N