Added 202 molecules from epoch 17302 for Q4QQW4

Q4QQW4_molecules.csv

@@ -34227,3 +34227,205 @@ rxn:2:98661:137483,COC(CNC(CCc1ccc(C(C)C)cc1)C(C)C)C1CCCSC1,POTJBFLJESAYGG-UHFFF
 rxn:2:99521:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCC12CC(S(C)(=O)=O)(CO1)C2,RVXJCRJSNVCDTM-UHFFFAOYSA-N
 rxn:2:99521:159916,COc1ccc(C(NCC23CC(S(C)(=O)=O)(CO2)C3)C23CN4CN(CN(C4)C2)C3)cc1,RVWHEWFMMMONIK-UHFFFAOYSA-N
 rxn:2:99521:167077,CC(C(=O)c1ccc(-c2cnn(C(C)NCC34CC(S(C)(=O)=O)(CO3)C4)c2)cc1)C1CC1,PHYGBXIUEKENTG-UHFFFAOYSA-N
+rxn:2:100639:126600,Cc1ccc(C(C)NOC2CCN(CCN3CCOCC3)C2)c(OS(=O)(=O)F)c1,CIGRCPGARIVUBC-UHFFFAOYSA-N
+rxn:2:102399:148941,CC(NC1CCC(S(=O)(=O)C2CCCC2)CC1)c1cc(-c2ccc(S(C)(=O)=O)cc2)cs1,OZJXTPCTGBMYTB-UHFFFAOYSA-N
+rxn:2:102399:149364,CC(NC1CCC(S(=O)(=O)C2CCCC2)CC1)c1ccc(S(=O)(=O)c2ccccc2)s1,CUROMYMAPKFUHR-UHFFFAOYSA-N
+rxn:2:102399:156195,CC(NC1CCC(S(=O)(=O)C2CCCC2)CC1)c1ccc(-c2ccc(S(C)(=O)=O)cc2)s1,QAGVQDDRFFQKPE-UHFFFAOYSA-N
+rxn:2:102809:115079,CCC1COC(C)CN1c1ncc(NC(c2ccccc2OC)C(C)CN(C)C)cc1C,XJMGFJNEJFTXNR-UHFFFAOYSA-N
+rxn:2:103212:143818,CCCN(C)c1cc(N2CCC(NC(C)CC(c3ccc4[nH]c(=O)[nH]c4c3)N(C)C)CC2)ncn1,LZAKQYAJKIKLIC-UHFFFAOYSA-N
+rxn:2:103561:154283,Cc1nc(N2CCN(C)CC2)ccc1C(C)NC(C)c1cc2c(=O)[nH]c(N3CCCC3)nc2nc1C,QDODNEKZWWBNAD-UHFFFAOYSA-N
+rxn:2:103931:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cnc(N4CCOCC4)nc3N(C)C)C2(F)F)nc1,ASXHEYLRJFAPNN-UHFFFAOYSA-N
+rxn:2:104192:146538,COc1ccc(C(NC[C@@H]2C[C@H](F)CN2Cc2nccn2C)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,QWGKKKGGVOEFCA-ZLTNKZLJSA-N
+rxn:2:104293:115975,O=S(=O)(F)c1ccccc1C1CC1CCNC1CCCS(=O)(=O)C12CC2,JUUJOXBZIIXUEY-UHFFFAOYSA-N
+rxn:2:105235:117066,CC(NCC1CN(C)CC1C1CCCO1)c1ccc(OS(=O)(=O)[O-])cc1,PTJRBCNZXHVORH-UHFFFAOYSA-M
+rxn:2:105929:169615,CCCCSC(=N)C(F)(F)c1ccc2c(c1)C(Nc1cnn(C(C)C)c(=O)c1OC)CC2,JXGNIWXAOPPBTO-UHFFFAOYSA-N
+rxn:2:106047:136378,Cc1cc(NC2CCN(CCOS(C)(=O)=O)CC2)cnc1N1CCC(CN(C)C)CC1,VRIKMUBPXKUWOI-UHFFFAOYSA-N
+rxn:2:106047:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cnc(N4CCC(CN(C)C)CC4)c(C)c3)C2(F)F)nc1,OOXCHYVGEQUAKY-UHFFFAOYSA-N
+rxn:2:106665:162907,C=C=Cc1ccc(C(C)NC(CC)Cc2cnc(N3CCN(C)CC3)nc2)c(-c2cc(=O)[nH]cc2OC)c1,WNOWEGXDHHLIGN-UHFFFAOYSA-N
+rxn:2:107393:153416,CC1Cc2nc(N3CCN(C)CC3)ncc2C(NC(C)CN(C)Cc2ccc3[nH]c(=O)[nH]c3c2)C1,GECCBQDJWJZUSR-UHFFFAOYSA-N
+rxn:2:107422:142719,Cc1nc(NC(C)c2c(N3CCN(C)CC3)[nH]c3c(C)ccc(C)c23)c(N2CCCC2CN(C)C)[nH]1,CFAFDCABVVTJAN-UHFFFAOYSA-N
+rxn:2:107422:90432,CCc1nc(N2CCC(C)CC2)sc1C(C)Nc1nc(C)[nH]c1N1CCCC1CN(C)C,ZYGPIQIARLQZGI-UHFFFAOYSA-N
+rxn:2:107422:91160,Cc1nc(NC2CCC(N(C)CCN(C)C)CC2)c(N2CCCC2CN(C)C)[nH]1,LEMVEICOKHRZPT-UHFFFAOYSA-N
+rxn:2:107523:150630,CCC1(CC)OC(CC)(CC)C1NC(C)c1cc(-c2cc(OC)ccc2OC)n[nH]c1=O,JDIRAYRSJMPHSF-UHFFFAOYSA-N
+rxn:2:108040:114498,CCC(CN1CCC(N(C)C)CC1)Nc1cn(C)nc1SCC(C)C,LNNQHZDSAYVLNS-UHFFFAOYSA-N
+rxn:2:108624:136425,Cc1nc(N2CCN(C)CC2)sc1C(C)Nc1c2c(nn1CCN(C)C)CCC2C,FOKNWNNAYWYBSM-UHFFFAOYSA-N
+rxn:2:108806:148941,CC(NCC1CCC2(CCS(=O)(=O)CC2)O1)c1cc(-c2ccc(S(C)(=O)=O)cc2)cs1,RHSLPJLIIMJHHO-UHFFFAOYSA-N
+rxn:2:108806:151752,CC(NCC1CCC2(CCS(=O)(=O)CC2)O1)c1cc(-c2ccccc2)ccc1OS(=O)(=O)F,ZHTOVLTWQIWGFX-UHFFFAOYSA-N
+rxn:2:108806:161972,CC(NCC1CCC2(CCS(=O)(=O)CC2)O1)c1sccc1-c1ccn(C2COC2)n1,KRAPPXQPECFFKQ-UHFFFAOYSA-N
+rxn:2:109214:119754,CCC1C(F)(F)C12CCC(Nc1cccnc1N(C)CCN(C)C)CC2,IDFVUDDFKATUOO-UHFFFAOYSA-N
+rxn:2:110003:90432,CCc1nc(N2CCC(C)CC2)sc1C(C)Nc1ccc(N2CCC(N(C)C)CC2)nc1,LIALBESBEFRTEQ-UHFFFAOYSA-N
+rxn:2:111017:117066,CC(NCC1CCC(CN(C)C2CC2)O1)c1ccc(OS(=O)(=O)[O-])cc1,BVNYGYBLGAROML-UHFFFAOYSA-M
+rxn:2:112069:162583,CS(=O)(=O)n1cc(-c2ccc(C(NCC3CC34CCS(=O)(=O)CC4)C3CC3)cc2)cn1,DBBAYQCLDARMTC-UHFFFAOYSA-N
+rxn:2:113031:143973,CC(C)N1CCN(c2ccc(NC3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)nn2)CC1,LAOGSPRQRWKHGB-UHFFFAOYSA-N
+rxn:2:113048:151752,CC(NCC1CCOC12CCS(=O)(=O)CC2)c1cc(-c2ccccc2)ccc1OS(=O)(=O)F,JLNOLKBDLZIQJX-UHFFFAOYSA-N
+rxn:2:113378:126600,Cc1ccc(C(C)NOCC2CCN(C3CCS(=O)(=O)C3)CC2)c(OS(=O)(=O)F)c1,WILYULDRBKVNFS-UHFFFAOYSA-N
+rxn:2:113378:148941,CC(NOCC1CCN(C2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(S(C)(=O)=O)cc2)cs1,VZWQLFIMXRGDPG-UHFFFAOYSA-N
+rxn:2:113378:149364,CC(NOCC1CCN(C2CCS(=O)(=O)C2)CC1)c1ccc(S(=O)(=O)c2ccccc2)s1,FMPKTNCRUUXFQB-UHFFFAOYSA-N
+rxn:2:113378:164099,CC(NOCC1CCN(C2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(S(C)(=O)=O)nc2)cs1,KGYMWNLCPSHYIN-UHFFFAOYSA-N
+rxn:2:113993:136504,CCC(CC)(NC(c1ccc(OC)c(OC)c1OC)C(C)(C)C)c1nc(C(C)C)cc(=O)[nH]1,YGPXTNICOWJPIJ-UHFFFAOYSA-N
+rxn:2:115205:146538,COc1ccc(C(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,JEHSPGIJSADQHZ-PFIFLBKHSA-N
+rxn:2:115205:150884,COc1ccc(C(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1,JEHSPGIJSADQHZ-YEONMPGTSA-N
+rxn:2:115663:165217,CS(=O)(=O)CCN1CCCCC1CNC1COc2cccc(-c3cnn(S(C)(=O)=O)c3)c21,SYZFPVFCYUAVJH-UHFFFAOYSA-N
+rxn:2:115807:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)Nc1cccnc1N1CCC(C(C)(F)F)CC1,RYGQVXCQWDAUPE-UHFFFAOYSA-N
+rxn:2:116179:139982,CC(C)CSc1nc(NC(C)CC(C2CCCN(C)C2)N(C)C)cc(=O)[nH]1,LHHPQLNZRHOKRR-UHFFFAOYSA-N
+rxn:2:116388:139310,CC(=O)c1cc(C#CCSC(C)NCC2CC(OS(C)(=O)=O)C2)cs1,WYDPOVOFJCZZIA-UHFFFAOYSA-N
+rxn:2:117066:128590,CC(NC1CCCCC1OCC1CCCO1)c1ccc(OS(=O)(=O)[O-])cc1,NANZKTXURCKUKU-UHFFFAOYSA-M
+rxn:2:117494:154180,CS(=O)(=O)CCN1CCC(CNC2COc3cc(-c4cnn(S(C)(=O)=O)c4)ccc32)C1,KWCGQONNKNPJMV-UHFFFAOYSA-N
+rxn:2:117699:143973,O=S(=O)(F)CCCCNC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,XMYXTYPSIMRWMO-UHFFFAOYSA-N
+rxn:2:119417:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3nc(C)[nH]c3N(C)CC3CCCCO3)C2(F)F)nc1,KUEPKFYXZBLUHZ-UHFFFAOYSA-N
+rxn:2:119511:114498,CCC(CN1CCC(N(C)C)CC1)Nc1nccc(N(C)[C@@H]2COC[C@H]2F)n1,HEIVHZRODITJQK-HSFDIDPMSA-N
+rxn:2:119511:142719,Cc1ccc(C)c2c(C(C)Nc3nccc(N(C)[C@@H]4COC[C@H]4F)n3)c(N3CCN(C)CC3)[nH]c12,MJIJMBUREZJWPJ-FXJNCMGBSA-N
+rxn:2:119930:74024,Cc1nc(N(C)C)cc(N(C)C2CCC(Nc3c(C4(C)CC4)c(C)nn3CC3CC3(F)F)CC2)n1,KDIVMSGLRIJJQP-UHFFFAOYSA-N
+rxn:2:120687:143973,Cc1nc(NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc(N(C)C2CCN(C)CC2)n1,AQAQXHYAAQQSII-UHFFFAOYSA-N
+rxn:2:120901:142451,CC(=O)c1cncc(C2C(CCSC(C)Nc3[nH]c(C)nc3N(C)C3CCCC3)C2(F)F)c1,YQUZFFLOWYWFKK-UHFFFAOYSA-N
+rxn:2:122282:127471,Cc1nc(N2C(C)CCCC2C)ncc1C(C)NCC1(N(C)C)CCN(C)C1,PEWAWEXJPAHVON-UHFFFAOYSA-N
+rxn:2:122282:135127,Cc1nc(N2CCN(C)CC2)ncc1C(C)NCC1(N(C)C)CCN(C)C1,BCCHPOZPHFCEJF-UHFFFAOYSA-N
+rxn:2:124004:80298,Cc1c2c(nn1COCC[Si](C)(C)C)C(Nc1cccn(CC3CCOCC3)c1=O)CC2,XPZNJAVXGGYGOC-UHFFFAOYSA-N
+rxn:2:124025:144237,CC(=O)c1cncc(C2C(CSC(C)NC[C@H]3C[C@@H](CN(C)C)C3)C2(F)F)c1,LIBFTLICUFHZCE-SEZDCWQMSA-N
+rxn:2:124533:158445,COCC1C(F)(F)C12CCC(Nc1c(CN(C)Cc3ccncc3)c(C)nn1C)CC2,LMYDJYZQIZFPCE-UHFFFAOYSA-N
+rxn:2:124973:145494,CCC(NC(C)c1c[nH]c2c(OC)cc(OC)cc2c1=O)C(C)N1CC(C)OC(C)(C)C1,FIYICOTZHPQTMJ-UHFFFAOYSA-N
+rxn:2:124973:147927,CCC(NC(Cc1ncc[nH]1)c1ccc(OC)cc1OC)C(C)N1CC(C)OC(C)(C)C1,MITRDFBQPAQYDP-UHFFFAOYSA-N
+rxn:2:124973:153291,CCC(NC(Cc1ncccn1)c1ccc(OC)cc1OC)C(C)N1CC(C)OC(C)(C)C1,WQHHYQJWTUBSBO-UHFFFAOYSA-N
+rxn:2:126600:133410,Cc1ccc(C(C)NC2CC(N3CCN(C)CC3)C2)c(OS(=O)(=O)F)c1,NFYDAGUVEUHNQU-UHFFFAOYSA-N
+rxn:2:127693:154391,CCN1CCC(N(C)c2c[nH]nc2NC(C)CCCCn2c(=O)c3nc[nH]c3n(C)c2=O)CC1,CRFVXJUORUUZMQ-UHFFFAOYSA-N
+rxn:2:128880:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCc1ccnc(C(C)C)c1OC1CC1,PQVRDGPNFBOVAO-UHFFFAOYSA-N
+rxn:2:129222:126600,Cc1ccc(C(C)NC2CCN(c3ccc(C4CCOCC4)nn3)C2)c(OS(=O)(=O)F)c1,YDROPKUVEIIGCO-UHFFFAOYSA-N
+rxn:2:129505:134391,CN(C)C1CCN(Cc2cccnc2NC2CCCc3c2cnn3COCC[Si](C)(C)C)CC1,LPCCJBDXZOSACU-UHFFFAOYSA-N
+rxn:2:129505:136378,CN(C)C1CCN(Cc2cccnc2NC2CCN(CCOS(C)(=O)=O)CC2)CC1,NUDSBOWLMPFZCI-UHFFFAOYSA-N
+rxn:2:130324:165431,CCN1CCN(c2nc(C)c3c(n2)CCCC3Nc2ccccc2SC(F)(F)CN(C)C)CC1,SZYIOTPVKALDTL-UHFFFAOYSA-N
+rxn:2:131379:99222,CCCc1cnc(N(C)C2CCC(Nc3cc(=O)[nH]n3C(C)C3CC3(F)F)CC2)nc1,WYFVODJJFPESPD-UHFFFAOYSA-N
+rxn:2:131467:168769,CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)Nc1n[nH]cc1N(C)C1CCCN(C)C1,IFOYPCCCGIEROG-UHFFFAOYSA-N
+rxn:2:132207:148137,CC(CC(C)(C)n1[se]c2nccnc2c1=O)NC1CCN(C(C)CCN(C)C)CC1,XGOOJQUNKKCBHB-UHFFFAOYSA-N
+rxn:2:132243:114498,CCC(CN1CCC(N(C)C)CC1)NCc1ccnc(N2CCC(N(C)C)CC2)c1,KUPJSNPJTJNPAA-UHFFFAOYSA-N
+rxn:2:132243:90432,CCc1nc(N2CCC(C)CC2)sc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)c1,UDVJZOVKYHCJRK-UHFFFAOYSA-N
+rxn:2:134492:168480,CS(C)(=O)=NS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ccccc4)CC3)CC2)cc1,YPUXOACJWBMXSB-UHFFFAOYSA-N
+rxn:2:134734:143973,CC(C1CC1)N(C)c1ncccc1CNC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,YWXUMUHUVIGZNH-UHFFFAOYSA-N
+rxn:2:135423:136948,CC1CCC(NC2CC([Si](C)(C)c3ccccc3)C2)C(N2CCCN(C)CC2)C1,CKWREGGIJWTOGF-UHFFFAOYSA-N
+rxn:2:136378:132818,CS(=O)(=O)OCCN1CCC(NCCc2ccc(S(=O)(=O)F)s2)CC1,IPWSTJDGYQJFPH-UHFFFAOYSA-N
+rxn:2:136526:150630,CCC(NC(C)c1cc(-c2cc(OC)ccc2OC)n[nH]c1=O)C(C)N1CC(C)OC(C)C1,FCKYMRMMCXYHLL-UHFFFAOYSA-N
+rxn:2:136526:162005,CCC(NC(C)c1ncc(-c2cc3cccc(OC)c3[nH]2)cc1OC)C(C)N1CC(C)OC(C)C1,GYXUEDKSEIPPNX-UHFFFAOYSA-N
+rxn:2:136805:86155,CCOCc1cc(N2CCC(NCC3C(c4cnc(OC)nc4OC)C3(F)F)CC2)ncn1,BCTIMVPYGXHEFJ-UHFFFAOYSA-N
+rxn:2:137832:144936,COc1ccc(C(NCC2C(F)(F)C23CCOCC3)c2cnc(/N=C/N(C)C)s2)cc1,HZPJUFUVYQWMCM-MZJWZYIUSA-N
+rxn:2:137832:151346,COc1ccc(C(NCC2C(F)(F)C23CCOCC3)c2cnc(N=CN(C)C)s2)cc1,HZPJUFUVYQWMCM-UHFFFAOYSA-N
+rxn:2:138351:147270,CC(NCC1CCN(C2CCS(=O)(=O)C2)CC1)c1sccc1-c1ccc(S(C)(=O)=O)nc1,VORUTIARYQBTIF-UHFFFAOYSA-N
+rxn:2:138351:154180,CS(=O)(=O)n1cc(-c2ccc3c(c2)OCC3NCC2CCN(C3CCS(=O)(=O)C3)CC2)cn1,VJJCQHXGEHMADA-UHFFFAOYSA-N
+rxn:2:138546:136378,CN(C)C1CCN(c2ccc(NC3CCN(CCOS(C)(=O)=O)CC3)nc2)CC1,MKJSFGUPGZRIEE-UHFFFAOYSA-N
+rxn:2:139310:136090,CC(=O)c1ccc(C#CCSC(C)NCC2CC(OS(C)(=O)=O)C2)cn1,FAFUNTDOKJQKGN-UHFFFAOYSA-N
+rxn:2:139310:159696,CC(C)Oc1ccc(-c2ccc(C(C)NCC3CC(OS(C)(=O)=O)C3)c3c2OCO3)cn1,ZZSKIWHXSUQGGR-UHFFFAOYSA-N
+rxn:2:139891:161479,CC1CN(CCNC(C)CCC2(c3ccc4[nH]c(=O)[nH]c4c3)COC2)[Si](C)(C)C1,AARVIOCURWYWJR-UHFFFAOYSA-N
+rxn:2:140006:161224,CON(C)C1CCC(NC(c2c[nH]c(C(=O)/N=C/N(C)C)c2)c2ccccc2C)CC1,VUKGRFVIDRCCMI-WGOQTCKBSA-N
+rxn:2:143544:169635,CC(Nc1ncnc2c1[nH]c(=O)n2CCN(C)C)c1cccc(C(F)(F)C(=N)SC2CCCC2)n1,UWGGYKNUEAGKND-UHFFFAOYSA-N
+rxn:2:143973:168029,CN1CC(NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC(c2ncnc3oc(=O)[nH]c23)C1,APPMXBOHRLXTHT-UHFFFAOYSA-N
+rxn:2:146313:172545,COc1cc(OC)c(-c2c[nH]c(NC(C)c3ccc(C(F)(F)C(=N)SC4CCCC4)cn3)n2)c(OC)c1,COSDSNLSYAGMKN-UHFFFAOYSA-N
+rxn:2:147968:155129,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cc2cccc(OC)c2nc1OC(C)C,PEGJTTDIKZUIBF-UHFFFAOYSA-N
+rxn:2:155254:161062,CC(C)c1nc(-c2ccncc2)cc(N2CCC(NCc3cc(=O)[nH]n3C3CCS(=O)(=O)CC3)CC2)n1,ZDCBUTAUHZNDJD-UHFFFAOYSA-N
+rxn:2:158112:159135,CCN1CCN(c2nc(C)c3c(n2)CC(C)CC3Nc2ncnc3c2[nH]c(=O)n3CCCN(C)C)CC1,KDANDVIFODVPES-UHFFFAOYSA-N
+rxn:2:65896:126600,Cc1ccc(C(C)NC2CCN(Cc3ncoc3C3CCC3)CC2)c(OS(=O)(=O)F)c1,ZINMQGJCBLXRPL-UHFFFAOYSA-N
+rxn:2:65905:68918,COc1cccc2c1C(N[C@H](c1cccc3c1OCCO3)C1CCCCC1)CC(C)(C)O2,LSAICLZIQANIEJ-KUXBLMNESA-N
+rxn:2:66407:161835,CCC(NC(C)c1c(N2CCOCC2)[nH]c2c(C)cc(OC)cc12)c1ccc(N2CCN(C)CC2)nc1C,SQGIBNJUJSBPPP-UHFFFAOYSA-N
+rxn:2:66724:143973,CC(C)N1CCC(Oc2ccncc2NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1,YZLMNLISRGSQCH-UHFFFAOYSA-N
+rxn:2:66837:141967,CC1(C)C(C[Si](C)(C)C)CC1NC1CCCCCC1CC1CCCC1,GVQPCMUMHGGSMP-UHFFFAOYSA-N
+rxn:2:66968:140318,CC(=O)c1cc(C2CC2CCSC(C)NC2CCCCC2OS(C)(=O)=O)cs1,QZRDQGLDKUGPQU-UHFFFAOYSA-N
+rxn:2:68243:143973,Cc1[nH]cnc1CN1C2CCC1CC(NC1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)C2,MGMVHPAYXFAWMV-UHFFFAOYSA-N
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