Added 38 molecules from epoch 20097 for P31645

P31645_molecules.csv

@@ -50548,3 +50548,41 @@ rxn:1:49233:23508,Nc1c(-c2cn(C(=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)c[nH]3)nn2)sc2nccc(-c
 rxn:1:49285:23515,Nc1c(-c2cn(CCC(O)C(O)c3ccc4ncnc(Cl)c4c3)nn2)sc2ncc(-c3cccc([N+](=O)[O-])c3)cc12,XFRWIIFKBCFIHA-UHFFFAOYSA-N
 rxn:1:58471:22922,Oc1nncc2cc(CCCn3cc(-c4cncc(-n5nc(C6CNC6)c(Cl)c5I)c4)nn3)ccc12,IILJWCVVUYXTLA-UHFFFAOYSA-N
 rxn:1:58718:22879,Nc1n[nH]cc1CCCCn1cc(-c2cncc(-n3nc(C(F)F)c(I)c3Br)c2)nn1,KSIQAVBKEKIEKU-UHFFFAOYSA-N
+rxn:1:39926:32631,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5cccnc5)c4OC)nn3)c12,FWQXOBSBXVDNSM-UHFFFAOYSA-N
+rxn:1:39930:9674,Cc1cccc(-c2ccc3[nH]cc(C(=O)Nc4cccc(-c5cn(CC=Cc6cn(C)nc6N)nn5)c4)c(=O)c3c2)c1,GTOXSMIOMHMWJT-UHFFFAOYSA-N
+rxn:1:39954:38812,CCOc1cc2ncnc(Nc3cccc(-c4cn(CC=Cc5ccc(C)cc5F)nn4)c3)c2cc1N,DHPHLQICTYBHSG-UHFFFAOYSA-N
+rxn:1:40014:23508,Cc1cc(C=O)sc1C=CCn1cc(-c2sc3nccc(-c4cccc([N+](=O)[O-])c4)c3c2N)nn1,PYHZYYDXDPGPOO-UHFFFAOYSA-N
+rxn:1:40029:33820,COCc1cc(C=CCn2cc(-c3cc(C(=O)Nc4ccnc5[nH]ccc45)ccc3C)nn2)cs1,CQSPRANKVNRQGF-UHFFFAOYSA-N
+rxn:1:40851:22654,N#CSc1ccc(N)c(C=CCn2cc(-c3cncc(-n4ncc(CN)c4I)c3)nn2)c1,FOLXHAXAAYQGML-UHFFFAOYSA-N
+rxn:1:41257:22922,Nc1ncc(C=CCn2cc(-c3cncc(-n4nc(C5CNC5)c(Cl)c4I)c3)nn2)c2ccccc12,CWNVYGFOCUMNDS-UHFFFAOYSA-N
+rxn:1:41591:35456,COc1cc(C(=O)Nc2cncc(-c3cn(CC=Cc4c[nH]c5ncnc(N)c45)nn3)c2)ccc1I,TYZOHMDURSZZTE-UHFFFAOYSA-N
+rxn:1:41591:35552,Cc1cc(C(=O)Nc2cc(I)cc(I)c2)ccc1-c1cn(CC=Cc2c[nH]c3ncnc(N)c23)nn1,YDCHRTHSXPDXFR-UHFFFAOYSA-N
+rxn:1:42206:22858,CCCc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)cnc4C)nn3)c2)c(Br)c1I,PXHSGCLNTOJZJX-UHFFFAOYSA-N
+rxn:1:42362:22729,Nc1cnc(C#CCn2cc(-c3cncc(-n4nc(C5CC5)c(I)c4N)c3)nn2)c(Cl)n1,JRZOBGOMLJUKJO-UHFFFAOYSA-N
+rxn:1:42362:22741,Nc1cnc(C#CCn2cc(-c3cncc(-n4nc(C5CC5)c(I)c4I)c3)nn2)c(Cl)n1,MTRUCUWMKNYJTH-UHFFFAOYSA-N
+rxn:1:42523:22880,Cc1cc(C=O)ccc1C#CCn1cc(-c2cncc(-n3nc(C(F)F)cc3I)c2)nn1,JCTJFPJAVQEXKK-UHFFFAOYSA-N
+rxn:1:42606:22799,CC(C)Cc1cc(I)n(-c2cncc(-c3cn(CC#Cc4cc(CN)ccc4F)nn3)c2)n1,WVLBHNCFOYDFBT-UHFFFAOYSA-N
+rxn:1:42730:23510,Cc1nc(N)c(N)cc1C#CCn1cc(-c2sc3nc(-c4cccc([N+](=O)[O-])c4)ccc3c2N)nn1,QAHQDSFIDNQMIV-UHFFFAOYSA-N
+rxn:1:42995:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc([N+](=O)[O-])cc4N)nn3)c2)c(I)c1Br,AIYFCOQFTQWPPY-UHFFFAOYSA-N
+rxn:1:43419:22879,O=Cc1c[nH]c2ccc(C#CCn3cc(-c4cncc(-n5nc(C(F)F)c(I)c5Br)c4)nn3)cc12,SMUIOXKTOXGASQ-UHFFFAOYSA-N
+rxn:1:43429:22891,Nc1ccc2nccnc2c1C#CCn1cc(-c2cncc(-n3nc(C(F)(F)F)c(I)c3N)c2)nn1,GZHOIRGQMYUNGI-UHFFFAOYSA-N
+rxn:1:43738:22909,Nc1c(Br)c(C2CNC2)nn1-c1cncc(-c2cn(CC#Cc3ccc4ncnc(Cl)c4c3)nn2)c1,XMPCTJRPKMKOAA-UHFFFAOYSA-N
+rxn:1:44627:22868,Nc1c(Br)c(C(F)F)nn1-c1cncc(-c2cn(CCC#Cc3n[nH]c4ncnc(Cl)c34)nn2)c1,LNKQPXRKPDPFOG-UHFFFAOYSA-N
+rxn:1:44676:22717,CC(C)c1nn(-c2cncc(-c3cn(CCC#Cc4n[nH]c5ncnc(N)c45)nn3)c2)c(Br)c1I,VACWVNMCFYCENW-UHFFFAOYSA-N
+rxn:1:44676:33588,Cc1ccc(C(=O)Nc2ccc(-c3cn(CCC#Cc4n[nH]c5ncnc(N)c45)nn3)nc2)cc1I,ZJPOICLIWFNNCA-UHFFFAOYSA-N
+rxn:1:44695:28997,O=Cc1cc(Cl)cc(C#CCCn2cc(-c3cc(F)c(-n4[se]c5nccnc5c4=O)c(F)c3)nn2)c1O,NZLOEXRSONVUKF-UHFFFAOYSA-N
+rxn:1:45084:33588,Cc1ccc(C(=O)Nc2ccc(-c3cn(CCC#Cc4c(N)ccc5nccnc45)nn3)nc2)cc1I,PLKKJVRLEAKBNU-UHFFFAOYSA-N
+rxn:1:45279:22799,CC(C)Cc1cc(I)n(-c2cncc(-c3cn(CCC#Cc4c[nH]c5ncnc(N)c45)nn3)c2)n1,FWZPEXGZAWACCX-UHFFFAOYSA-N
+rxn:1:45486:33588,Cc1ccc(C(=O)Nc2ccc(-c3cn(CCC=Cc4ccc(N)nn4)nn3)nc2)cc1I,SNFQXIWHETVHPE-UHFFFAOYSA-N
+rxn:1:46004:22681,Cc1nn(-c2cncc(-c3cn(CCC=Cc4ccc(CN)c(F)c4)nn3)c2)c(I)c1I,GHTMAZOPBWOFTG-UHFFFAOYSA-N
+rxn:1:46174:22923,Cc1cc2[nH]ncc2cc1C=CCCn1cc(-c2cncc(-n3nc(C4CNC4)c(I)c3I)c2)nn1,UUIZDZCMSZEQNT-UHFFFAOYSA-N
+rxn:1:46837:23508,Nc1c(-c2cn(CC(O)C(O)c3ccc(S)cc3)nn2)sc2nccc(-c3cccc([N+](=O)[O-])c3)c12,MJYZYIQGQBTJBA-UHFFFAOYSA-N
+rxn:1:47590:22715,CC(C)c1nn(-c2cncc(-c3cn(CC(O)C(O)c4cc5cn[nH]c5cn4)nn3)c2)c(Br)c1Br,NHFIQMIQVWFAFI-UHFFFAOYSA-N
+rxn:1:47591:22862,CCCc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cnc5cccnn45)nn3)c2)c(I)c1I,LKCOFZKSSUGYIJ-UHFFFAOYSA-N
+rxn:1:47994:22879,OC(Cn1cc(-c2cncc(-n3nc(C(F)F)c(I)c3Br)c2)nn1)C(O)c1ccc(-c2c[nH]cn2)cc1,VZWDALMNGZVFTP-UHFFFAOYSA-N
+rxn:1:56022:22913,Clc1c(Br)c(C2CNC2)nn1-c1cncc(-c2cn(CC3CC3c3ccc4nccnc4c3)nn2)c1,DCDBDXVLIDYRNU-UHFFFAOYSA-N
+rxn:1:59299:22921,Brc1c(C2CNC2)nn(-c2cncc(-c3cn(CCCCc4ncnc5[nH]cnc45)nn3)c2)c1I,JRHJIGCABQDSLE-UHFFFAOYSA-N
+rxn:1:59299:35552,Cc1cc(C(=O)Nc2cc(I)cc(I)c2)ccc1-c1cn(CCCCc2ncnc3[nH]cnc23)nn1,NZXHHSIEXFUKEI-UHFFFAOYSA-N
+rxn:1:59349:34846,Cc1c(F)cc(C(=O)Nc2cncc(-c3cn(CCCCc4c[nH]c5ncnc(N)c45)nn3)c2)cc1Br,GGCJBOBSAGHFEC-UHFFFAOYSA-N
+rxn:1:60046:22921,Cc1nn(C)c(Cn2cc(-c3cncc(-n4nc(C5CNC5)c(Br)c4I)c3)nn2)c1Br,IVUDZLZWNKMDHE-UHFFFAOYSA-N
+rxn:1:62501:22920,Cc1nc(C(F)(F)F)ccc1-n1cc(-c2cncc(-n3nc(C4CNC4)cc3I)c2)nn1,QCBFMDBSZOPATN-UHFFFAOYSA-N