Added 103 molecules from epoch 17166 for Q6P6W3

Q6P6W3_molecules.csv

@@ -32546,3 +32546,106 @@ rxn:1:707:62052,CC(C)C(=O)c1cn(-c2nc3c(=N)n4cnc3n2C2OC(COP(=O)(O)OP(=O)(O)OCC3OC
 rxn:1:8669:45050,CC(c1cn(CCC#Cc2ccc3nc(Cl)ccc3c2)nn1)N1CCN(C(=O)OC(C)(C)C)CC1,QTVBPIFIUXKKDP-UHFFFAOYSA-N
 rxn:1:9032:49090,CCSc1nc2c(c(=O)[nH]1)C1(C(=O)N(Cc3cn(CC4(C(=O)OC)CC4)nn3)c3ccccc31)C(C#N)=C(N)N2,XUZDCCSWTZKHBE-UHFFFAOYSA-N
 rxn:1:9420:49287,O=C(NC1CCCCCC1)OCc1cn(CCC(O)C(O)c2c[nH]c3nc(Cl)nc(Cl)c23)nn1,WJABVCPDBKNTBR-UHFFFAOYSA-N
+rxn:3:1086:65592:95472,O=BOc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,KEXFUNMPFMPPQP-UHFFFAOYSA-N
+rxn:3:11407:53319:72169,COCC#Cc1ccc(NC(=O)CC2C(c3cccc(-n4cc(C5CCN(C6CCCC6)CC5)nn4)c3)C2(F)F)cc1,SAHUAQASUSNRAO-UHFFFAOYSA-N
+rxn:3:11407:64729:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)c1ccc(N2CC(Cn3cc(C4CCN(C5CCCC5)CC4)nn3)CC2=O)nc1,IRLPEQBSCWSWJM-UHFFFAOYSA-N
+rxn:3:11407:65149:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)c1cncc(N2CC(Cn3cc(C4CCN(C5CCCC5)CC4)nn3)CC2=O)c1,QUGASRHIQNGSQV-UHFFFAOYSA-N
+rxn:3:11417:52490:116323,O=C(Nc1ccc(S(=O)(=O)[O-])cc1)c1cccnc1C1CC1CCn1cc(CN2CCCC3(CCCCC3)C2)nn1,UHVDIMDHLQDCEH-UHFFFAOYSA-M
+rxn:3:11519:62781:124332,C=C(C)C[N+](C)(C)Cc1cn(CC2CC(=O)N(C(C(=O)NC3CCCCC(F)(F)C3)C3CC3)C2)nn1,FTERZMRBZNLSEE-UHFFFAOYSA-O
+rxn:3:12158:65549:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)c1nccnc1N1CC(Cn2cc(C3CC(N4CCCCC4)C3)nn2)CC1=O,WXYNAXPORFOIFF-UHFFFAOYSA-N
+rxn:3:13895:49937:106596,CCCCC[C@H]1CC[C@@H](c2cn(CC3C(c4cn[nH]c4C(=O)NC4C5CCOC54)C3(F)F)nn2)CC1,ZFCUXCDGBLASDC-XPKKHKNRSA-N
+rxn:3:15491:65445:75298,COc1ccc(ONC(=O)c2csc(N3CC(Cn4cc(-c5cn(CC(F)(F)F)nc5C5CCCC5)nn4)CC3=O)n2)cc1,ZHCBVSHOGXPWRL-UHFFFAOYSA-N
+rxn:3:15491:65514:75298,COc1ccc(ONC(=O)c2cnc(N3CC(Cn4cc(-c5cn(CC(F)(F)F)nc5C5CCCC5)nn4)CC3=O)s2)cc1,DPWHZKWOMQUPDY-UHFFFAOYSA-N
+rxn:3:1875:49937:126949,CCN1CCN(C(C)(C)c2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccc(OC)c(OC)c4)C3(F)F)nn2)CC1,RIDWDWQGVGXFPI-UHFFFAOYSA-N
+rxn:3:20566:65445:75298,COc1ccc(ONC(=O)c2csc(N3CC(Cn4cc(CN5CCC(C(F)(F)F)CC5)nn4)CC3=O)n2)cc1,XQALPSNIPCYZJA-UHFFFAOYSA-N
+rxn:3:23173:65592:135259,CSc1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CCN(CCF)CC5)nn4)CC3=O)[nH]2)cc1,VATKDOHUNPOLHX-UHFFFAOYSA-N
+rxn:3:23175:56510:96959,CCC(NC(=O)c1ccc(C2CC2Cn2cc(C3CCN(CC(F)(F)F)CC3)nn2)cc1OC)C1CSC1,DZIJVMDQEUHUBA-UHFFFAOYSA-N
+rxn:3:23175:64921:81914,CCSc1ccc(OC)c(NC(=O)c2ccncc2N2CC(Cn3cc(C4CCN(CC(F)(F)F)CC4)nn3)CC2=O)c1,FRSXLWOEYNOZNZ-UHFFFAOYSA-N
+rxn:3:23175:64994:81914,CCSc1ccc(OC)c(NC(=O)c2cccnc2N2CC(Cn3cc(C4CCN(CC(F)(F)F)CC4)nn3)CC2=O)c1,XCJZZMJUBPNUCH-UHFFFAOYSA-N
+rxn:3:23175:65364:81914,CCSc1ccc(OC)c(NC(=O)c2ncccc2N2CC(Cn3cc(C4CCN(CC(F)(F)F)CC4)nn3)CC2=O)c1,IYMXCEKYHRYAED-UHFFFAOYSA-N
+rxn:3:23175:65445:75298,COc1ccc(ONC(=O)c2csc(N3CC(Cn4cc(C5CCN(CC(F)(F)F)CC5)nn4)CC3=O)n2)cc1,PUQPRYNZIHBFBT-UHFFFAOYSA-N
+rxn:3:23175:65512:73257,COc1ccc(SNC(=O)c2cnc(N3CC(Cn4cc(C5CCN(CC(F)(F)F)CC5)nn4)CC3=O)o2)c(OC)c1,JTSUFKJGQJEHHQ-UHFFFAOYSA-N
+rxn:3:23175:65549:81914,CCSc1ccc(OC)c(NC(=O)c2nccnc2N2CC(Cn3cc(C4CCN(CC(F)(F)F)CC4)nn3)CC2=O)c1,GTWLPEAFVHYYCO-UHFFFAOYSA-N
+rxn:3:23188:65592:72139,CSc1ccc(-c2cc(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6(C#N)CC(F)(F)C6)nn5)CC4=O)[nH]3)cs2)cc1,KABZAJMSKYNBKL-UHFFFAOYSA-N
+rxn:3:23188:65592:91622,COc1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5(C#N)CC(F)(F)C5)nn4)CC3=O)[nH]2)cc1,HRLDHBWARJRBHD-UHFFFAOYSA-N
+rxn:3:24123:65445:75298,COc1ccc(ONC(=O)c2csc(N3CC(Cn4cc(C5CCCN(CC(F)(F)F)C5)nn4)CC3=O)n2)cc1,OBRGECTZKPBGBU-UHFFFAOYSA-N
+rxn:3:24206:64921:73149,CC(c1cn(CC2CC(=O)N(c3cnccc3C(=O)NC[Si](C)(C)C)C2)nn1)N1CCC(F)(F)CC1,WDCXPUOUEOICGL-UHFFFAOYSA-N
+rxn:3:2766:62781:136173,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NCCC3COCCOC3)C3CC3)C2)nn1,IXZRCUZYOJKBPK-UHFFFAOYSA-N
+rxn:3:2766:62781:70995,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NCC3COCCO3)C3CC3)C2)nn1,YKSWAZOSJRXHEL-UHFFFAOYSA-N
+rxn:3:2766:62781:80042,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NCC3(F)COCCOC3)C3CC3)C2)nn1,LIVLIBNWSJHLCZ-UHFFFAOYSA-N
+rxn:3:2766:62782:126770,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NC3COCCOC3)C3CCCC3)C2)nn1,PIAIANKVTYKUQO-UHFFFAOYSA-N
+rxn:3:2766:62782:65952,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NOC3CCOC3)C3CCCC3)C2)nn1,KOAHLIMLNDHMPY-UHFFFAOYSA-N
+rxn:3:2766:62784:96838,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NC3COCOC3)C3CCCCC3)C2)nn1,AMKYDFDLRZFXII-UHFFFAOYSA-N
+rxn:3:2766:62828:124378,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N([C@H](C(=O)NCC3COCCOC3)C3CC3)C2)nn1,YXGHCDOCVKAXIS-MBABXSBOSA-N
+rxn:3:2766:62828:96838,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N([C@H](C(=O)NC3COCOC3)C3CC3)C2)nn1,WJNGXFHRSAKUKW-UWBLVGDVSA-N
+rxn:3:2787:65592:95472,O=BOc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,ILDIMVUJMUCDKE-UHFFFAOYSA-N
+rxn:3:29454:49937:102725,COCC1(CNC(=O)c2[nH]ncc2C2C(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2(F)F)COC1,KZYCNXNZTOAYNW-UHFFFAOYSA-O
+rxn:3:31053:62782:100659,C=CCSCc1cn(CC2CC(=O)N(C(C(=O)NC3C(C)C3(F)F)C3CCCC3)C2)nn1,IXHMAOMAAYOLIS-UHFFFAOYSA-N
+rxn:3:31053:62824:126993,C=CCSCc1cn(CC2CC(=O)N([C@@H](C(=O)NC3CC(F)(F)C3C)C3=CCC=CC3)C2)nn1,PPEFCXSXNOXYRR-OTPUIEDCSA-N
+rxn:3:31535:62646:96838,CC(C)(C)C(C(=O)NC1COCOC1)N1CC(Cn2cc(CSc3ccnc(C(F)(F)F)c3)nn2)CC1=O,HWSKOMCQGIXPRN-UHFFFAOYSA-N
+rxn:3:31724:62782:116323,CN1CCN(c2ccc(-c3cn(CC4CC(=O)N(C(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)C5CCCC5)C4)nn3)cc2)CC1,ZKEXVHOBCUGQTA-UHFFFAOYSA-M
+rxn:3:32254:64126:110719,CN(C)c1cncc(-c2cn(CC3CC(=O)N(C[C@H]4CC[C@H](C(=O)NOCC(C)(F)F)CC4)C3)nn2)c1,RWUJBRIPRYPHIY-DDAAKYIKSA-N
+rxn:3:50432:29454:102725,COCC1(CNC(=O)c2ncccc2C2C(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2(F)F)COC1,AIBAZJZAMJVGSR-UHFFFAOYSA-O
+rxn:3:51049:28204:112795,C=C1CN2CCCC2(c2cn(CC3C(c4ccc(C(=O)Nc5cc(C)cs5)cc4OC)C3(F)F)nn2)C1,XXPHFZZAKOLGIS-UHFFFAOYSA-N
+rxn:3:51060:16887:82949,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5cccc6sccc56)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,BOKPBFNUMFPTMQ-UHFFFAOYSA-N
+rxn:3:52489:29726:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)c1ccc(C2CC2CCn2cc(C3=CCCCCCCCCCC3)nn2)nc1,NZHYUZDXNMVGQZ-UHFFFAOYSA-M
+rxn:3:52490:29726:132818,O=C(NCCc1ccc(S(=O)(=O)F)s1)c1cccnc1C1CC1CCn1cc(C2=CCCCCCCCCCC2)nn1,GVNHZLIXJUJBJB-UHFFFAOYSA-N
+rxn:3:52490:29726:134554,O=C(Nc1cccc(S(=O)(=O)[O-])c1)c1cccnc1C1CC1CCn1cc(C2=CCCCCCCCCCC2)nn1,DMEXYLIYZCYOOZ-UHFFFAOYSA-M
+rxn:3:52492:29726:121343,Cc1sc(S(=O)(=O)F)cc1NC(=O)c1ccncc1C1CC1CCn1cc(C2=CCCCCCCCCCC2)nn1,VHJVAYSEHZZBNH-UHFFFAOYSA-N
+rxn:3:52492:29726:83497,CCS(=O)(=O)c1ccsc1NC(=O)c1ccncc1C1CC1CCn1cc(C2=CCCCCCCCCCC2)nn1,NGEXLONEBTZBNM-UHFFFAOYSA-N
+rxn:3:52492:29726:92572,CCOS(=O)(=O)c1ccc(NC(=O)c2ccncc2C2CC2CCn2cc(C3=CCCCCCCCCCC3)nn2)cc1,XXFWCISYYDNEDL-UHFFFAOYSA-N
+rxn:3:54:62781:140566,CN(C)c1nc(C(F)(F)F)c(-c2cn(CC3CC(=O)N(C(C(=O)NC4CCCCO4)C4CC4)C3)nn2)s1,VYGDPADYMSPFEB-UHFFFAOYSA-N
+rxn:3:54:62781:71821,CN(C)c1nc(C(F)(F)F)c(-c2cn(CC3CC(=O)N(C(C(=O)NC4CCCO4)C4CC4)C3)nn2)s1,OREUSAIYZISZGW-UHFFFAOYSA-N
+rxn:3:55888:9248:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)c1ccncc1C1CC1Cn1cc(C(CN2CCCCC2)N2CCCCC2)nn1,SJQJOIYYZPUOLH-UHFFFAOYSA-M
+rxn:3:56298:29726:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)c1cc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)ncc1F,ITTBATREGGYIEY-UHFFFAOYSA-N
+rxn:3:60038:8620:114068,CN(C)C1(c2cn(C3CCCC(C(=O)NC4CC5OC4C4CC54)C3)nn2)CCC(F)(F)CC1,MAERIDQMAGZDLS-UHFFFAOYSA-N
+rxn:3:60038:8620:73252,CN(C)C1(c2cn(C3CCCC(C(=O)NC4CC5COC4C5)C3)nn2)CCC(F)(F)CC1,LRLYMWRFNBYMQT-UHFFFAOYSA-N
+rxn:3:62466:12049:112018,CN(C)C1(c2cn(C3CCC(C(=O)NC4CC5COCC(C4)C5(F)F)C4CCC43)nn2)CCCCC1,SWUCDCBGTBVTMX-UHFFFAOYSA-N
+rxn:3:62466:15537:130240,CC(C)Cc1nn(CC(F)(F)F)cc1-c1cn(C2CCC(C(=O)NC3CCCC(C)(C)CC3)C3CCC32)nn1,WTBHWXYCCIJBLL-UHFFFAOYSA-N
+rxn:3:62466:15573:93090,COCC(F)(F)c1ccccc1NC(=O)C1CCC(n2cc(-c3cn(C4CCCC4)nc3CC3CCC3)nn2)C2CCC12,IVVGMVYQELVCEK-UHFFFAOYSA-N
+rxn:3:62466:15624:101780,CCC(CC)n1cc(-c2cn(C3CCC(C(=O)NC4CCCCCC4OC)C4CCC43)nn2)c(C(F)(F)F)n1,NHYZRRHKKKVZDA-UHFFFAOYSA-N
+rxn:3:62466:15624:66865,CCC(CC)n1cc(-c2cn(C3CCC(C(=O)NC(c4ccccc4OC)C4CCC4)C4CCC43)nn2)c(C(F)(F)F)n1,NOUYLZXZOWVALZ-UHFFFAOYSA-N
+rxn:3:62466:15624:71192,CCC(CC)n1cc(-c2cn(C3CCC(C(=O)NC(c4sccc4C)C4CCC4)C4CCC43)nn2)c(C(F)(F)F)n1,AEKWOHJPEJNPNT-UHFFFAOYSA-N
+rxn:3:62466:15624:81189,CCC(CC)n1cc(-c2cn(C3CCC(C(=O)NCC(OC)C4CCCO4)C4CCC43)nn2)c(C(F)(F)F)n1,YEXNIAYTRNUISG-UHFFFAOYSA-N
+rxn:3:62466:16898:93090,CCCc1c(-c2cn(C3CCC(C(=O)Nc4ccccc4C(F)(F)COC)C4CCC43)nn2)cnn1C1CCCSC1,WQOCADAFTSVXAD-UHFFFAOYSA-N
+rxn:3:62466:16952:93090,COCC(F)(F)c1ccccc1NC(=O)C1CCC(n2cc(-c3cnn(C4CCC4)c3CC3CCCC3)nn2)C2CCC12,UDNYOKZEJHXAAC-UHFFFAOYSA-N
+rxn:3:62466:17696:134976,CCSC1CCCC1NC(=O)C1CCC(n2cc(-c3cc(CC4CCC4)n(CC(F)(F)F)n3)nn2)C2CCC12,FKDXUAWJMCZJIC-UHFFFAOYSA-N
+rxn:3:62466:17724:70928,CCCn1nc(-c2cn(C3CCC(C(=O)NCC(F)(F)c4ccc5sccc5c4)C4CCC43)nn2)cc1C1CCCCC1,GNOLTFWUZDOCGO-UHFFFAOYSA-N
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+rxn:3:62466:18021:131195,CCC(F)(F)c1cccc(NC(=O)C2CCC(n3cc(-c4c5c(nn4CC4CCCC4)CCC5)nn3)C3CCC23)c1,DWZAVOIJRWWVMI-UHFFFAOYSA-N
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+rxn:3:62466:18021:93090,COCC(F)(F)c1ccccc1NC(=O)C1CCC(n2cc(-c3c4c(nn3CC3CCCC3)CCC4)nn2)C2CCC12,SXMAZPDVWPAHGQ-UHFFFAOYSA-N
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+rxn:3:62466:24206:96560,CC(c1cn(C2CCC(C(=O)NCC(C)(C)CCc3ccsc3)C3CCC32)nn1)N1CCC(F)(F)CC1,ZCMPELOSWGYBKF-UHFFFAOYSA-N
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+rxn:3:62466:39600:83860,CN(C)C1CCCN(Cc2cn(C3CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCC43)nn2)C1,JPGKGNFHTQLJSC-UHFFFAOYSA-N
+rxn:3:62466:39600:84946,CN(C)C1CCCN(Cc2cn(C3CCC(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)C1,PHSRXTSZSQUYQB-UHFFFAOYSA-N
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