urdof7 commited on
Commit
abc44c2
·
verified ·
1 Parent(s): 9413ce9

Added 213 molecules from epoch 16744 for P31645

Browse files
Files changed (1) hide show
  1. P31645_molecules.csv +213 -0
P31645_molecules.csv CHANGED
@@ -41673,3 +41673,216 @@ rxn:2:85458:130174,CC1CCC(CCC(C)NCCN(C)C2CCC(N(C)C)CC2)CC1,JKEPULFFNWWNEF-UHFFFA
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  rxn:2:94584:108128,CN(CC1CC1)CC1CCCCC1NCc1ccnc(OC2CCCCC2)c1,MRAFIGNAUOESLA-UHFFFAOYSA-N
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  rxn:2:95269:166208,COc1c2c(c(C(C)NCCCN3CC4CC4C3)c3c1OCO3)CCN(C)C2,LPRTXWFGKSZMJX-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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41840
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41841
+ EDE7D2BEE54DC214_D07C2F48D2E6CAED_6029_UN,N(C13CC2CC(C1)CC(C2(F)F)C3)[S](C4=CC=CC(=C4CBr)F)(=O)=O,JAYSFWFUUXPISL-UHFFFAOYSA-N
41842
+ F01D86AECE9E6311_22F37A65D94A5E42_6029_UN,N(C13CC2CC(C1)CC(C2(F)F)C3)[S](C4=CC=C(CF)C=C4)(=O)=O,PBPUORVVXVPWNN-UHFFFAOYSA-N
41843
+ F07B835E48C789C2_88509BB68CDE92E3_6035_DP,N1CC4(C1)OC5(COC2=CC3=C(C=C2)C=CC(=N3)Cl)CC4(N)C5,IAINIEQRHHQFEL-UHFFFAOYSA-N
41844
+ F0FF8962CD09E8F5_A630EECAEA9BF3A0_6028_UN,N(C1C3C2CC(CC(C1)C2)C3)[S](C4=C(C=C(C=C4)I)Cl)(=O)=O,JRRDKMBCGNNQEX-UHFFFAOYSA-N
41845
+ F169503912D13B91_0D6A59BCDEA156FC_6041_DP,N1CC4(C1)CCN(CC2=NC=C(N=C2)NC3=CC(=C(N(C)C)C(=C3)F)F)CC4,UTDYWNJPJTWFAU-UHFFFAOYSA-N
41846
+ F189ACD6EC0CBDBB_6471AB2498313EDA_6041_UN,FC1=CC4=C(C(=C1)NC3=CN=C(N2CCN(C)CC2)C=C3)C=CO4,MTZGEHOQCIPXJT-UHFFFAOYSA-N
41847
+ F225BBAFF2FDDF67_FE35248D2244CD0C_6035_UN,CNCC(OC1=CC2=C(C=C1)COCC2)COCC3=CC4=C(C=C3)OCO4,OKSAKFRULLEXPZ-UHFFFAOYSA-N
41848
+ F2FBE44DF8F49521_7B5AC82A659B1905_6029_UN,N(C1C3CCC1CC2=C(C=CC=C2)C3)[S](C4=C(O)C(=CC(=C4)C#N)F)(=O)=O,ZRHYQSXUHFHTMO-UHFFFAOYSA-N
41849
+ F43C482D586C15F5_ABB4DC53AB26AC18_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC(=C(O)C(=C4)Cl)Cl)(=O)=O,ZGUADORQIJLCHZ-UHFFFAOYSA-N
41850
+ F458F6E811EB7751_7EF6113B945D8829_6038_DP,N1CC4CCC1C(NC(=O)C2=CC3=C(N=C2)C(=CC=C3F)F)C4,FJLIDQYMFKUWFZ-UHFFFAOYSA-N
41851
+ F5DA1142762B4CCE_B09F84D9EFF66C42_6041_UN,FC1=CC(=CC(=C1)NC2(CC2)C3=NC=CC=N3)N=[N]#N,CYAJOUGTUOIIJL-UHFFFAOYSA-N
41852
+ F9A3788DCBB3A9D7_56E0BDDAE0EBF14D_6041_UN,C2(=C(C=C1C3CCC(C1=N2)C3)C#N)NC4=CC=[N](C=C4)=O,DDLAYEVKJWOZKM-UHFFFAOYSA-N
41853
+ F9B7F42D2136824F_36143F9825250A3E_7022_UN,C1(=CC2=C(C=C1)C=CO2)NC4=CC(=C(CN3CCN(C)CC3)C=C4)Br,OGZRQDRDKVWXJW-UHFFFAOYSA-N
41854
+ FABF2C42A4434CAF_A87353CD76F085B2_6029_UN,N(C1C2CC3CC1CN(C2)C3)[S](C4=C[NH]C5=CC=CC(=C45)F)(=O)=O,LZKCVSSWYVZPDC-UHFFFAOYSA-N
41855
+ FCF9D34D6917644D_318CB58BB1376ECA_6029_UN,N(C13CC2CC(C1)CC(C2(F)F)C3)[S](C4=CC=CC(=C4C=C)F)(=O)=O,PVTAYXNVAYSBJC-UHFFFAOYSA-N
41856
+ FE6559B39E8C12B3_ED86AADFDAFDFB70_6026_UN,ClC1=CC(=C(C=C1)C2CC2)[S](=O)(=O)N(C)CC3=CC(=C(C=C3)OC)C,YQSVLVADZGJXGF-UHFFFAOYSA-N
41857
+ rxn:2:107186:100839,COc1cc(C2CC2CNC(CCC2CCCCC2)C2CCCC2)cc2c1OCO2,HHBZKVROLVMIFJ-UHFFFAOYSA-N
41858
+ rxn:2:110333:121266,CN1C2CC3CC1CC(NC1CCN(S(C)(=N)=O)CC1)(C3)C2,SCJXFWVXKYHODC-UHFFFAOYSA-N
41859
+ rxn:2:111365:121983,COc1c(C)cc(C)cc1C(CCSC)NCC1CCC(C2CCCO2)O1,ZOGHDGUCVLCBKL-UHFFFAOYSA-N
41860
+ rxn:2:116028:110217,COc1cc2c(cc1CNC1CCCCCC1CN(C)CC1CC1)OCO2,WNEMTLXAFIYPRQ-UHFFFAOYSA-N
41861
+ rxn:2:116651:121983,COc1c(C)cc(C)cc1C(CCSC)NC(C1CCC1)C1CCCO1,ZBKSUHRIBMDJEL-UHFFFAOYSA-N
41862
+ rxn:2:119759:119404,COCC#Cc1ccccc1C(C)NC(CC1CCCCC1)C1COCCO1,VYBSNJSTHITUBH-UHFFFAOYSA-N
41863
+ rxn:2:119759:121983,COc1c(C)cc(C)cc1C(CCSC)NC(CC1CCCCC1)C1COCCO1,YUZWNJLWMMBOFO-UHFFFAOYSA-N
41864
+ rxn:2:66707:77928,COCOc1cc2c(cc1C(C)NC(C)(c1ccc3c(c1)OCCCO3)C1CC1)CCO2,CBYIAMSQRMJMDH-UHFFFAOYSA-N
41865
+ rxn:2:66737:116705,CN1CC2C3CC(NC45CC(N(C)C)(C4)C5)CC3C(C1)C2(F)F,VIQPSBQBVOWTRW-UHFFFAOYSA-N
41866
+ rxn:2:68597:107310,COC1CCC2(CC1)CC(N[C@@H](c1ccc(O[Si](C)(C)C)cc1)C1CCC1)CCO2,PUEUCBDDJGXIHN-JXSFMEDBSA-N
41867
+ rxn:2:70216:84487,CN1C2CCCC1C(NC1CCN(S(C)(=N)=O)CC1)C2,YXGXIQBXZHGMDY-UHFFFAOYSA-N
41868
+ rxn:2:74988:150331,COc1ccc(C(C)NCCOC2CCCCCC2)cc1-c1ccc2c(c1)OCCCO2,VTBBYTMSOPBROZ-UHFFFAOYSA-N
41869
+ rxn:2:77220:112299,COc1ccc2c(c1)C(NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,PQKURAHXIVYVQW-UHFFFAOYSA-N
41870
+ rxn:2:77928:100917,COCOc1cc2c(cc1C(C)NCCC(c1ccc(C)o1)N1CCCCC1)CCO2,HZKPCQHFAMTDIO-UHFFFAOYSA-N
41871
+ rxn:2:77928:120002,COCOc1cc2c(cc1C(C)NCCC(c1ccc3c(c1)CCO3)C1CCC1)CCO2,CFDKHMKPYUVRHS-UHFFFAOYSA-N
41872
+ rxn:2:77928:123814,COCOc1cc2c(cc1C(C)NCc1cccc(C3(C4CCCCC4)COC3)c1)CCO2,AHAUZKUAFLYKGJ-UHFFFAOYSA-N
41873
+ rxn:2:77928:130940,COCOc1cc2c(cc1C(C)NCc1ccc(CN3CCCC3C3CCCC3)o1)CCO2,PNEDEXCXUKZWIJ-UHFFFAOYSA-N
41874
+ rxn:2:77928:80263,COCOc1cc2c(cc1C(C)NC(c1ccc3c(c1)CCCO3)C1COCCO1)CCO2,WXNBJEGWXZFDDE-UHFFFAOYSA-N
41875
+ rxn:2:77928:84108,COCOc1cc2c(cc1C(C)NCc1ccc3c(c1)CN(CC1CC1)CCO3)CCO2,PJEHEACDYVHLNM-UHFFFAOYSA-N
41876
+ rxn:2:78160:84826,COc1ccc(NC2C3(N4CCOCC4)OCC4(C)C3CCC24C)c2[nH]ccc12,VCVHFVAVLIYTSM-UHFFFAOYSA-N
41877
+ rxn:2:79336:130569,CON(C)C(CNC1CCCc2c(OCC3CCCCC3)cccc21)c1ccc(C)o1,RFAIXIKUDWYKDK-UHFFFAOYSA-N
41878
+ rxn:2:84473:101709,COc1cc(C2CC2CCNC(c2ccc3c(c2)OCCCO3)C2CCCCC2)cc2c1OCO2,ISRCBMYTGWGYJP-UHFFFAOYSA-N
41879
+ rxn:2:84473:103699,COc1cc(C2CC2CCNC2CCc3c(OC4CCCCC4)cccc32)cc2c1OCO2,DWMQINZBDNYTFP-UHFFFAOYSA-N
41880
+ rxn:2:84473:107897,COc1cc(C2CC2CCNC2CCCc3cccc(OC4COC4)c32)cc2c1OCO2,RVZUPJBMBXMJBL-UHFFFAOYSA-N
41881
+ rxn:2:84473:126446,COc1cc(C2CC2CCNC(c2ccc3c(c2)CCCC3)C2CCCCO2)cc2c1OCO2,BHELCNWWZGPPLG-UHFFFAOYSA-N
41882
+ rxn:2:84473:128918,COc1cc(C2CC2CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)cc2c1OCO2,BFYFSYMHDZTPCH-UHFFFAOYSA-N
41883
+ rxn:2:84473:93584,COc1cc(C2CC2CCNC2CCc3cc(N4CCOCC4)ccc32)cc2c1OCO2,DNWBSZBFTXRHCS-UHFFFAOYSA-N
41884
+ rxn:2:84605:121694,CN(C)CCN1CCCC1CNc1cccc(OC2CCN(C)CC2)n1,KYSSSEFRYNHNQW-UHFFFAOYSA-N
41885
+ rxn:2:84826:101379,COc1ccnc2c(NC3C4(N5CCOCC5)OCC5(C)C4CCC35C)c[nH]c12,QJPJNBLRPWUKBG-UHFFFAOYSA-N
41886
+ rxn:2:84826:80856,COc1c[nH]c2c(NC3C4(N5CCOCC5)OCC5(C)C4CCC35C)cccc12,JOFGWNPUCZJVSL-UHFFFAOYSA-N
41887
+ rxn:2:88457:84473,COc1cc(C2CC2CCNC2CCc3cccc(OC4CCCCC4)c32)cc2c1OCO2,SVVVFBSZBIAGED-UHFFFAOYSA-N
41888
+ rxn:2:93658:112299,COc1ccc2c(c1)C(NC(CN1CCCC1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,QEGBVFCELKIXHK-UHFFFAOYSA-N