Added 327 molecules from epoch 16742 for P31645
Browse files- P31645_molecules.csv +327 -0
P31645_molecules.csv
CHANGED
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@@ -41228,3 +41228,330 @@ rxn:2:95668:146149,COc1ccccc1-c1ccc2c(c1)OCCC2NCC1CCC(COC2CCCCC2C)O1,CEJHTMNVKCJ
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| 41228 |
rxn:2:95668:86915,COc1cc2occc2cc1C(C)NCC1CCC(COC2CCCCC2C)O1,CHTQXLAULGGEHI-UHFFFAOYSA-N
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| 41229 |
rxn:2:97442:128740,COc1ccc(C)cc1CCC(C)NC1CCOCC1OCC1CCCCO1,FBLFPVREWYEFMO-UHFFFAOYSA-N
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| 41230 |
rxn:2:98543:145434,CCC(CNC1c2cccc(OC)c2OCCC1CN1CCCCC1)N1CCOCC1,UZNZRGNEIMAJKN-UHFFFAOYSA-N
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| 41228 |
rxn:2:95668:86915,COc1cc2occc2cc1C(C)NCC1CCC(COC2CCCCC2C)O1,CHTQXLAULGGEHI-UHFFFAOYSA-N
|
| 41229 |
rxn:2:97442:128740,COc1ccc(C)cc1CCC(C)NC1CCOCC1OCC1CCCCO1,FBLFPVREWYEFMO-UHFFFAOYSA-N
|
| 41230 |
rxn:2:98543:145434,CCC(CNC1c2cccc(OC)c2OCCC1CN1CCCCC1)N1CCOCC1,UZNZRGNEIMAJKN-UHFFFAOYSA-N
|
| 41231 |
+
001D6D53557927B1_6A89505391F9138B_6041_UN,C[S](=O)(=O)OCC1=C(C=CC(=C1)F)NCC3=C(OC2=CC=CC(=C2)[S](C)(=O)=O)N=CC=C3,RPCMUOFPQHAPHN-UHFFFAOYSA-N
|
| 41232 |
+
003C8D5A4BDA4EAF_2EBE32020294B2D1_6041_UN,FC2=C1CCCC1=CC(=C2)NCC3N(CCN(C)C3)C,ZJIYOOCEHKCQQO-UHFFFAOYSA-N
|
| 41233 |
+
00BAD216770208AA_54AB076664B1455E_6028_UN,C1OCC2COCC1N2[S](C3=NC4=C([N]3CCCC)C=CC=C4)(=O)=O,YKXMIRBSAHZOIW-UHFFFAOYSA-N
|
| 41234 |
+
00BAD216770208AA_CFB713B4FD7518F4_7015_UN,C1OCC2COCC1N2[S](C3=NC4=C([N]3CCCC)C=CC=C4)(=O)=O,YKXMIRBSAHZOIW-UHFFFAOYSA-N
|
| 41235 |
+
023B1F01B1C9A5EF_CADA2DEE8CF40D6F_6029_UN,C1C2CCC(C1)N2[S](C3=C(C(O)=O)C(=CC=C3)Cl)(=O)=O,PBCVSWWLPHANFZ-UHFFFAOYSA-N
|
| 41236 |
+
03CCB65CA9CAA8D1_E98C558037657B98_6035_DP,N3CCC(OC1=C(C(=CC=C1)C2=CN=CC=C2)F)(CN)C3,CIVQLMWZCWKCMR-UHFFFAOYSA-N
|
| 41237 |
+
042BF1CEB097B605_B827A028E6DEA673_6041_DP,CN5C(C1=CC=C(C=C1)NC24CC(OC23CNC3)(C)C4)[S](=O)(=O)CCC5=O,OQRJGEVADYRCGI-UHFFFAOYSA-N
|
| 41238 |
+
043B9752A2D99E08_E2E57D03CC283490_6029_UN,C1C2N(C(C1)C3=C2C=CC=C3)[S](C4=C(OC)C=CC(=C4)Cl)(=O)=O,MWLBEXBGJAJCBJ-UHFFFAOYSA-N
|
| 41239 |
+
045D9ED4A6A2EDFE_1C113EB8E7DE1092_6029_DP,N1C2CCC1C3=C2C=CC(=C3)N[S](C4=CC(=CC(=C4F)CBr)Cl)(=O)=O,FCSCGVSEZVWPSA-UHFFFAOYSA-N
|
| 41240 |
+
046D3560D00123CE_F9DA1F3B283810CC_6035_UN,O(C1=CC(=O)OC2=C1C=CC=C2)C3=CC4=C(C=C3)CNC4,YMRHYYAALIAPBS-UHFFFAOYSA-N
|
| 41241 |
+
057F6C1170F327D8_DA6AF5CECA58B366_6026_UN,[S](=O)(=O)(C2=C1C=CC=CC1=CC=C2)N4CC(C3=C(OC)C=CC=C3)OCC4,SJTAYJBTRSZMCK-UHFFFAOYSA-N
|
| 41242 |
+
05A57A529ED471C0_E281CE6551521A8C_6038_UN,CC1=C(C=C(C=C1)[N](=O)=O)CNC(COC2=C(C=C(CC)C=C2)OC)=O,UBECWOABKOVWTJ-UHFFFAOYSA-N
|
| 41243 |
+
05F4D110EFD29D1B_DBBD8DDE404EEBC6_6031_UN,O(C(=O)C1=CC2=C(C=C1)C=C[NH]2)CC4COC3=C(C=C(N)C=C3)N4,BCTSSJJBIGVZJP-UHFFFAOYSA-N
|
| 41244 |
+
061D892EF9670C3D_FAAA9755FDCF919F_6029_UN,C1C2CC1N(CC3=C2C=CC=C3)[S](C4=CC(=C(C=C4)CCN=C=O)F)(=O)=O,SWSQPLYGNGIEQK-UHFFFAOYSA-N
|
| 41245 |
+
07968148F4B9FF21_402F380E29DF528D_6041_UN,FCCOC1=CN=C(C=C1)NC2=C(C)C=C(C=C2)[N](=O)=O,DYBSPUNWINSUGV-UHFFFAOYSA-N
|
| 41246 |
+
0A202A0FFA3CF839_1174724287ADC502_6029_UN,N(C1C2CCC(C1)C2)[S](C3=C(C)C=CC(=C3)CCl)(=O)=O,OEBJWHBRFYXWFR-UHFFFAOYSA-N
|
| 41247 |
+
0A76695539FBB907_2F0B83FE7B3B51F7_6041_UN,C2(=C1COCC1=CC=C2)NCC3=CC(=C(CN(C)C)C=C3)F,OACVNYPTYQOCBA-UHFFFAOYSA-N
|
| 41248 |
+
0B242E7D87E9E328_D16183E23F38ED4D_6026_UN,FC1=CC(=C(C=C1)[S](=O)(=O)NC3CC(C2=C(C=CC(=C2)OC)OC)C3)I,FDUFWSIHMKLVJZ-UHFFFAOYSA-N
|
| 41249 |
+
0B8055E6C6A4548A_EE28D9BCCD52288A_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C3=C(O2)C=CC=C3)N4CC6(C5=C4C=C(Br)C=C5)CCOCC6,BAPZCZZETHSOLA-UHFFFAOYSA-N
|
| 41250 |
+
0B957AE03C3F735B_460F6C78C721DB1A_6029_UN,C1C3CC(N1[S](C2=CC(=C(C=C2)OCCCCl)F)(=O)=O)C=CC3,NKWPNWHNLPUMBO-UHFFFAOYSA-N
|
| 41251 |
+
0C4608FC2F785570_8CF92615A17A9623_6029_DP,N1C3CCC(N1[S](C2=CC(=C(C(O)=O)C=C2)Cl)(=O)=O)C3,DYUWLMCWZSXOTK-UHFFFAOYSA-N
|
| 41252 |
+
0C7C922337093CD0_420C11FDFBCECE75_6041_UN,C2(=C1CCOCC1=CC=C2)NCC3=CC(=C(CN(C)C)C=C3)F,NYSVJVPYTXZNII-UHFFFAOYSA-N
|
| 41253 |
+
0CC4E94BBCAB92F7_D97FBC10F79F86A7_6026_DP,[NH]1C=CC2=C1C=C(C=C2)[S](=O)(=O)NCC3=CC(=CC(=C3)OC)Br,FJTKDWJSEZZMAV-UHFFFAOYSA-N
|
| 41254 |
+
0CD189658866CE44_8690101DD8A92A41_7019_UN,C[S](=O)(=O)NCCC=CC2=CC1=C(C=C(OC)C=C1)C=C2,CSYOMTHDVKAULG-UHFFFAOYSA-N
|
| 41255 |
+
0EE9239C0A92B0E7_1A23ED36699E2F7C_6031_UN,O(C(=O)[C@@H]1CCN1)CC3=CC2=C(C=C(OC)C=C2)C=C3,JCKDGNWZBCHTNS-HNNXBMFYSA-N
|
| 41256 |
+
0F4A3F6CFC748713_1EEB2ED37153A17D_6041_UN,C[S](=O)(=O)OCC1=C(C=CC(=C1)F)NC2=C(OC)C=CC(=C2)C3=CC=NC=C3,SRAHOVOBLTXTBC-UHFFFAOYSA-N
|
| 41257 |
+
116E7D285CCD43E3_EE51250DF1FDEF3E_7019_UN,COC1(CCOC1)C4=NN=C(C=CC2=CC=CC(=C2)C3=C(F)C=CC=C3)O4,OJCIDUBJCCMURH-UHFFFAOYSA-N
|
| 41258 |
+
12D74AFC407BD265_777C9C429F683C86_7022_DP,C1(=CC=C(C=C1)C2=C(C=CC=C2)F)NC4=C3CNCCC3=N[N]4C,SCXZSCASCMPCNN-UHFFFAOYSA-N
|
| 41259 |
+
132AB4B4E43F6CBE_90252CABD898D76C_6035_UN,NCC(F)(COC1=C(C=CC=C1)C2=CCCNC2)C3=CC=CC=C3,PWFFQFUYNOGCOH-UHFFFAOYSA-N
|
| 41260 |
+
15BC1A72A7274502_DBC96520BA9779D0_6035_UN,O(C1(CNCC1)CNCC2=CC=CC=C2)C3=CC(=CC(=C3)F)I,QXLRSTGOEOPQTP-UHFFFAOYSA-N
|
| 41261 |
+
16AFC74E39D127AF_18A7AD219B07717D_6026_UN,COCC1=CC=C(C=C1)[S](=O)(=O)N2CC4(C2C3=CC=C(F)C=C3)CCC4,TVUHDICWCPONGU-UHFFFAOYSA-N
|
| 41262 |
+
17878ECFB220DC96_6B1DF60B51961238_6034_DP,COC1=CC=C(C=C1)C3=CC2=C(C=CC=C2)[N]3CC56OC4(CNC4)C(C5)(N)C6,DILLFNOOOSHVJZ-UHFFFAOYSA-N
|
| 41263 |
+
17E5B0A878B441FD_B071CCD30471D914_6041_UN,C1(=CC2=C(C=C1)NC(=O)NC2=O)NC3=CC4=C(C=C3)C5=C(C4)C=CC=C5,DOXOSWGVCRZHQR-UHFFFAOYSA-N
|
| 41264 |
+
18252F268B9E8B0F_EEA014F02A0B7B9F_6029_UN,C1C2CC1N(CC3=C2C=CC=C3)[S](C4=CC(=C(C(CBr)=O)C=C4)I)(=O)=O,KACVCRYTDXXZTF-UHFFFAOYSA-N
|
| 41265 |
+
1867EA9CF1435479_F6A7BE755A08DA5C_6038_UN,O([C@@H]1CONC1)C(C2=C[NH]C=C2C4=CC3=C(C=C(OC)C=C3)C=C4)=O,PBEYQWBHZLTNLW-INIZCTEOSA-N
|
| 41266 |
+
18B27C1862561AF9_781E6BB84B4AA6AD_6041_UN,COC(=O)CC1=C(C=CC(=C1)NC2=CC(=C(C=C2)F)C[S](=O)(=O)F)C,CUPATZUKWDEEOF-UHFFFAOYSA-N
|
| 41267 |
+
198F917500E59FBB_9B955A46C89300B1_6026_DP,[NH]1C(=CC2=C1C=CC=C2)[S](=O)(=O)NCC3=CC(=CC(=C3)OC)Br,XBFFRIMOQMBUAA-UHFFFAOYSA-N
|
| 41268 |
+
19F6570D0BFE5544_256493C22C9DA118_6041_UN,C1(=C[NH]C2=C1C=CN=C2)NCCN3C(C(SC3=O)=CC4=CC5=C(C=C4)OCO5)=O,KMZLZYGHMDYZNN-UHFFFAOYSA-N
|
| 41269 |
+
1A9E22324E6B0256_F947C47C93F85E37_6035_UN,O(C1(CNCC1)CNCC2=CC=CC=C2)C3=CC(=CC(=C3)Cl)Br,FVISZPAPHVLGLY-UHFFFAOYSA-N
|
| 41270 |
+
1C0E02B10C73078E_A9290A3B0D6CFFB8_6029_UN,N(C1C2CCC(C1)C2)[S](C3=CC(=C(OC)C=C3)CBr)(=O)=O,MZDBDBPITJMALB-UHFFFAOYSA-N
|
| 41271 |
+
1D679BB99CE61DF3_E2729FCD0CE45A16_6026_UN,ClC1=C(C(=CC=C1)[S](=O)(=O)N2C4CCC2CC3(CC3)C4)Br,MNTWNKMKSPCPLY-UHFFFAOYSA-N
|
| 41272 |
+
1E6B46EDFEFBC578_D86C783750F7207B_6035_UN,CN(C)[C@H]1C[C@@H](CC1)OC2=C3C(=CC=C2)OCCNC3,PPWUIGQNVLUHLX-CHWSQXEVSA-N
|
| 41273 |
+
1F0EBFD5A56CFFB2_A5C35FAD3112FF17_6028_UN,C1C2CC1N(CC3=C2C=CC=C3)[S](C4=C(C=C([N](=O)=O)C=C4)F)(=O)=O,RKKIFLKJELUYIP-UHFFFAOYSA-N
|
| 41274 |
+
1F0ED3C60F884D72_FAB656814C06F9B8_7015_DP,N1C2CCC1C3=C2C=CC(=C3)N[S](C4=CC=C(C(O)=O)C=C4)(=O)=O,CTAHBIHJAQFNMY-UHFFFAOYSA-N
|
| 41275 |
+
200B372D4FD9D956_DE7DD75F2A4B1C82_6041_UN,FC1=CC(=C(C=C1)NC2=C(OC)C=CC(=C2)[N](=O)=O)C3CC3,FGPOJWRSBHLZCG-UHFFFAOYSA-N
|
| 41276 |
+
206A184A8DAD2A08_613383ECB4B44758_6041_UN,CC4=NN=C(CC1=CC=C(C=C1)NC2C3(C(OC)C2C)CCC3)O4,ZFBQFHMZCPNDQZ-UHFFFAOYSA-N
|
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| 41526 |
+
FE3CAAF0A9EB3875_017CE8CD3214DA97_6041_UN,FC2=C1N=CC=CC1=CC(=C2)NC3CCCCC3N(C)C,LVDBYDFLTISSFE-UHFFFAOYSA-N
|
| 41527 |
+
FF13D8550037CE1A_E2A71532E6C04AF8_6038_UN,CC1=C(C=C(C=C1)[N](=O)=O)CNC(CC2=CC(=C(C(=C2)OC)OC)OC)=O,WCSLIALCIIZYJS-UHFFFAOYSA-N
|
| 41528 |
+
FF7BB3A5D561E8D0_20E005C1B4DC70DF_6029_UN,N(C1C2CCC(C1)C2)[S](C3=C(C)C=CC(=C3)CBr)(=O)=O,UVDMWBDSONDHML-UHFFFAOYSA-N
|
| 41529 |
+
rxn:2:105383:103853,CCN(CC)CC1CC(C)CCC1NCCN1CCC(N(C)C)C1,APQVWTUDDYUARJ-UHFFFAOYSA-N
|
| 41530 |
+
rxn:2:106485:135300,COc1ccc(OC)c(C(CC2=NCCO2)NCCC2CC2c2ccc3c(c2)OCCCO3)c1,SBXOZPXUNGYDNZ-UHFFFAOYSA-N
|
| 41531 |
+
rxn:2:107816:131105,CN1CCC(Nc2nc(C34CC5CC(CC(C5)C3)C4)nn2C)C2CCCCC21,HOCTYFDDPPTPAK-UHFFFAOYSA-N
|
| 41532 |
+
rxn:2:108619:142076,CCCCCCC1CCCC1N[C@H]1CC[C@H](N(C)C)C1,DZGVIFJEWGBHCD-SAGYGOJTSA-N
|
| 41533 |
+
rxn:2:108619:79427,CCCCC1CC(N[C@H]2CC[C@H](N(C)C)C2)CCC1C,BWEYIGRXTWGRJF-PAOLREHBSA-N
|
| 41534 |
+
rxn:2:115887:137630,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CC(C)C2,JSMUKIQYSMYECO-UHFFFAOYSA-N
|
| 41535 |
+
rxn:2:119164:140601,CCCCN(C)CC1CCCCC1N[C@H]1CC[C@@H](N(C)C)C1,KCISGMSMAWRVDS-CXUOOODFSA-N
|
| 41536 |
+
rxn:2:120189:135101,CCCCC1CC(N[C@H]2CCCC[C@@H]2N(C)C)C12CCC2,ATMUUQLCVKGVSS-SAGYGOJTSA-N
|
| 41537 |
+
rxn:2:120368:91160,CN(C)CCN(C)C1CCC(NOCC2CC(F)(F)C2)CC1,LWIBXWRSOKBHQQ-UHFFFAOYSA-N
|
| 41538 |
+
rxn:2:121226:141294,COc1ccc(C(CCN2CCCC2)NC[C@H]2CC[C@H](N3CCOCC3)CC2)cc1,HUHZQQVAQSSEAG-QMJFYHBOSA-N
|
| 41539 |
+
rxn:2:121694:139785,CN(C)CCN1CCCC1CNOC1CCCC2CCC21,DDIKXOWMEZTLHG-UHFFFAOYSA-N
|
| 41540 |
+
rxn:2:124086:140601,CCCCN(C)C1CCCC1N[C@H]1CC[C@@H](N(C)C)C1,SDCBKAKMPWPTMZ-NJINODPHSA-N
|
| 41541 |
+
rxn:2:132836:133359,COc1ccc(C(NCCN(C)C2CCCCC2N(C)C)C2CCCC2)cc1,JFGJJYMLVVZYTI-UHFFFAOYSA-N
|
| 41542 |
+
rxn:2:139785:121694,CN(C)CCN1CCCC1CNOC1CCCC2CCC21,DDIKXOWMEZTLHG-UHFFFAOYSA-N
|
| 41543 |
+
rxn:2:140601:119164,CCCCN(C)CC1CCCCC1N[C@H]1CC[C@@H](N(C)C)C1,KCISGMSMAWRVDS-CXUOOODFSA-N
|
| 41544 |
+
rxn:2:140601:124086,CCCCN(C)C1CCCC1N[C@H]1CC[C@@H](N(C)C)C1,SDCBKAKMPWPTMZ-NJINODPHSA-N
|
| 41545 |
+
rxn:2:140601:77096,CCCCCC1C(C)CCC1N[C@H]1CC[C@@H](N(C)C)C1,DNQLDMIIGGGGIZ-PHZQMDFGSA-N
|
| 41546 |
+
rxn:2:69111:66558,CN(C)C1CCC(ONC2CC3CC4CC(C3)C2C4)CC1,IJNSDBZYDIAWJT-UHFFFAOYSA-N
|
| 41547 |
+
rxn:2:71476:137630,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCC2,CEIBVLNZYOSSRR-UHFFFAOYSA-N
|
| 41548 |
+
rxn:2:77096:136189,CCCCCC1C(C)CCC1N[C@@H]1CC[C@H](N(C)C)C1,DNQLDMIIGGGGIZ-RRVJSXQFSA-N
|
| 41549 |
+
rxn:2:77096:140601,CCCCCC1C(C)CCC1N[C@H]1CC[C@@H](N(C)C)C1,DNQLDMIIGGGGIZ-PHZQMDFGSA-N
|
| 41550 |
+
rxn:2:77096:94145,CCCCCC1C(C)CCC1NC[C@@H]1CCCC[C@@H]1N(C)C,UDMBRTVZKTWACZ-BHZIUBDXSA-N
|
| 41551 |
+
rxn:2:79427:108619,CCCCC1CC(N[C@H]2CC[C@H](N(C)C)C2)CCC1C,BWEYIGRXTWGRJF-PAOLREHBSA-N
|
| 41552 |
+
rxn:2:81281:124086,CCCCN(C)C1CCCC1NC1(C)CC(N(C)C)C1,VPRRLSNSEISPCD-UHFFFAOYSA-N
|
| 41553 |
+
rxn:2:86664:129661,COc1ccc(CC2COCCC2NCCC2CCCC(N3CCCCC3)CC2)cc1,AXARWRBKICNCLQ-UHFFFAOYSA-N
|
| 41554 |
+
rxn:2:88365:128620,CC1CCCCC1N(C)CCCNC1CC(C)C12CCC2,NOHFYVLWPBJWGN-UHFFFAOYSA-N
|
| 41555 |
+
rxn:2:91160:120368,CN(C)CCN(C)C1CCC(NOCC2CC(F)(F)C2)CC1,LWIBXWRSOKBHQQ-UHFFFAOYSA-N
|
| 41556 |
+
rxn:2:94145:119164,CCCCN(C)CC1CCCCC1NC[C@@H]1CCCC[C@@H]1N(C)C,FSNJGBAZDXDZEO-HAMDTZRPSA-N
|
| 41557 |
+
rxn:2:94145:123809,CCCCCN(C)C1CCCCCC1NC[C@@H]1CCCC[C@@H]1N(C)C,KCETZUZVXDCRHQ-NUTQKKSESA-N
|