Added 33 molecules from epoch 20004 for P31645

P31645_molecules.csv

@@ -47933,3 +47933,36 @@ rxn:1:48563:22680,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c
 rxn:1:48952:22689,CCc1nn(-c2cncc(-c3cn(CCC(O)C(O)c4ccc5[nH]ncc5c4)nn3)c2)c(N)c1I,DRIGAASEXUDMHA-UHFFFAOYSA-N
 rxn:1:48961:23513,Nc1c(-c2cn(CCC(O)C(O)c3ccc4cn[nH]c4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,XQQUJOLLSSIXHC-UHFFFAOYSA-N
 rxn:1:49575:22679,Cc1nn(-c2cncc(-c3cn(CC4C(c5c[nH]nc5N)C4(F)F)nn3)c2)c(I)c1Br,MJHLYOLMGQKPFC-UHFFFAOYSA-N
+rxn:1:40695:22700,CCc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CCNC5)nn3)c2)c(I)c1Cl,GNSLTLYNYWXNRT-UHFFFAOYSA-N
+rxn:1:40747:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)ccc4F)nn3)c2)c(I)c1I,NCXBHADWNDGAGR-UHFFFAOYSA-N
+rxn:1:41131:23567,Cc1cc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(N)cc1[N+](=O)[O-],NYEDSLAOTXZWFU-UHFFFAOYSA-N
+rxn:1:41848:22661,CSc1cnn(-c2cncc(-c3cn(CC=Cc4c(CO)cnc(C)c4O)nn3)c2)c1I,GQDUEUHLWNHGOT-UHFFFAOYSA-N
+rxn:1:41874:28997,CSc1nc(Cl)c(C=CCn2cc(-c3cc(F)c(-n4[se]c5nccnc5c4=O)c(F)c3)nn2)c(Cl)n1,ODFINZPJPRYDQR-UHFFFAOYSA-N
+rxn:1:41878:22676,CC(=O)NCC=Cc1cccc(-n2cc(-c3cncc(-n4nc(C)c(Cl)c4Br)c3)nn2)c1,QOBYKWJBLNZTCT-UHFFFAOYSA-N
+rxn:1:42729:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(C#N)c4)nn3)c2)c(I)c1I,GXRFTXGHWPURNZ-UHFFFAOYSA-N
+rxn:1:42730:23513,Cc1nc(N)c(N)cc1C#CCn1cc(-c2sc3ncc(-c4ccc([N+](=O)[O-])cc4)cc3c2N)nn1,OLOUTQWUFITCIC-UHFFFAOYSA-N
+rxn:1:42734:22882,Cc1c(C#CCn2cc(-c3cncc(-n4nc(C(F)F)c(Cl)c4I)c3)nn2)cnc(N)c1N,CRABNYACBMRFPJ-UHFFFAOYSA-N
+rxn:1:42734:23508,Cc1c(C#CCn2cc(-c3sc4nccc(-c5cccc([N+](=O)[O-])c5)c4c3N)nn2)cnc(N)c1N,IMMNBZPSVPPBND-UHFFFAOYSA-N
+rxn:1:42778:22840,Brc1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cc5cn[nH]c5cn4)nn3)c2)c1I,RJVCTRCBWANAJX-UHFFFAOYSA-N
+rxn:1:42845:22788,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c5ncnc(N)c45)nn3)c2)c(N)c1Br,XMRWQSWYPPNRKN-UHFFFAOYSA-N
+rxn:1:42913:22880,Cc1ccc(C(=O)O)cc1C#CCn1cc(-c2cncc(-n3nc(C(F)F)cc3I)c2)nn1,BZAGPBDPEWAZME-UHFFFAOYSA-N
+rxn:1:43255:23567,Cc1cc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(N)cc1[N+](=O)[O-],QDCOJFMPEWPILG-UHFFFAOYSA-N
+rxn:1:43266:23545,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)oc2ncc(-c3ccc(Cl)cc3)cc12,NMBVBTYSKFFXBF-UHFFFAOYSA-N
+rxn:1:43266:23567,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2c(I)cncc12,FCHDZMHWBSVJMA-UHFFFAOYSA-N
+rxn:1:43290:23584,Nc1cc(F)c(C#CCn2cc(-c3oc4ncc(Cl)cc4c3N)nn2)cc1C(=O)O,KLSGTFGCDPFMEX-UHFFFAOYSA-N
+rxn:1:43310:23569,Nc1c(-c2cn(CC#Cc3ccc(S(N)(=O)=O)c(Cl)c3)nn2)sc2c(Br)cncc12,WLSOJIMLCLXBOM-UHFFFAOYSA-N
+rxn:1:43321:23538,Nc1c(-c2cn(CC#Cc3cc(C(F)(F)F)cnc3O)nn2)oc2c(I)cncc12,ICXSZXSKOOLXEN-UHFFFAOYSA-N
+rxn:1:43321:23567,Nc1c(-c2cn(CC#Cc3cc(C(F)(F)F)cnc3O)nn2)sc2c(I)cncc12,SJRUXQRXOVPBSQ-UHFFFAOYSA-N
+rxn:1:43329:23567,Nc1c(-c2cn(CC#Cc3ccc([N+](=O)[O-])c(C=O)c3)nn2)sc2c(I)cncc12,HINDCEUDWMXXEF-UHFFFAOYSA-N
+rxn:1:43338:23548,Nc1c(-c2cn(CC#Cc3ccc([N+](=O)[O-])cc3C=O)nn2)oc2ncc(-c3cccc(Cl)c3)cc12,PQLCSEDACVNHTN-UHFFFAOYSA-N
+rxn:1:43338:23568,Nc1c(-c2cn(CC#Cc3ccc([N+](=O)[O-])cc3C=O)nn2)sc2c(Cl)cncc12,ARSIDJBMZDYFPE-UHFFFAOYSA-N
+rxn:1:43342:23538,Nc1ncc(C#CCn2cc(-c3oc4c(I)cncc4c3N)nn2)c(C(F)(F)F)n1,WHROTAJPXHVJSA-UHFFFAOYSA-N
+rxn:1:44225:22699,CCc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(Cl)nc4N)nn3)c2)c(I)c1Br,DTEUCOVLGXXFGV-UHFFFAOYSA-N
+rxn:1:45241:23513,Nc1ncc(Br)cc1C#CCCn1cc(-c2sc3ncc(-c4ccc([N+](=O)[O-])cc4)cc3c2N)nn1,ASHWZGXTVUFNNE-UHFFFAOYSA-N
+rxn:1:45713:22700,CCc1nn(-c2cncc(-c3cn(CCC=Cc4ccccc4CN)nn3)c2)c(I)c1Cl,KLRODWINEOYGIO-UHFFFAOYSA-N
+rxn:1:45794:22697,CCc1nn(-c2cncc(-c3cn(CCC=Cc4cnc(N)c(N)c4)nn3)c2)c(Br)c1I,DMESFOQUZBJVMJ-UHFFFAOYSA-N
+rxn:1:45954:23513,Cc1cc(C=CCCn2cc(-c3sc4ncc(-c5ccc([N+](=O)[O-])cc5)cc4c3N)nn2)cc(N)c1N,QXXRPCUSYLBIHX-UHFFFAOYSA-N
+rxn:1:45970:22681,COc1cc(C=CCCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)cnc1N,WNHBIOAIBRRIFK-UHFFFAOYSA-N
+rxn:1:46590:23513,Nc1c(-c2cn(CCC=Cc3ccc4[nH]c(=O)[nH]c(=O)c4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,NMOVMBQKWPVBGH-UHFFFAOYSA-N
+rxn:1:48563:22681,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c(I)c1I,NXVPRTHRJREDAM-UHFFFAOYSA-N
+rxn:1:57824:30613,Cc1ncsc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(CCCc4ccc(CN)c(F)c4)nn3)CC2)CC1,QSGMPIXVBTXUHT-UHFFFAOYSA-N