urdof7 commited on
Commit
1b4b26a
·
verified ·
1 Parent(s): e884756

Added 102 molecules from epoch 17029 for B1WC68

Browse files
Files changed (1) hide show
  1. B1WC68_molecules.csv +102 -0
B1WC68_molecules.csv CHANGED
@@ -33329,3 +33329,105 @@ rxn:2:97823:115389,CCC(C(NC1CCN(c2ccc(OC)cc2)C1)c1ccc2c(c1)CCCC2)N1CCCC1,RYPZAZV
33329
  rxn:2:98166:130197,CCC(NC1CN(C)CC1c1ccc2c(c1)OCCO2)c1ccc(N2CCN(C)CC2)nc1C,UWEZBBRUQCQVRQ-UHFFFAOYSA-N
33330
  rxn:2:98179:78304,Cc1cc(CCN2CCN(C)CC2)cc(NC(c2ccccn2)C2CCN(C)CC2)c1C,WWDYOTKGDOHOTM-UHFFFAOYSA-N
33331
  rxn:2:99044:103107,CCOCC1CN(c2ccc(NC(CC)c3cnc(N4CCN(C)CC4)c(C)c3)cc2)CC1C,HCQMZCCBGALWIU-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
33329
  rxn:2:98166:130197,CCC(NC1CN(C)CC1c1ccc2c(c1)OCCO2)c1ccc(N2CCN(C)CC2)nc1C,UWEZBBRUQCQVRQ-UHFFFAOYSA-N
33330
  rxn:2:98179:78304,Cc1cc(CCN2CCN(C)CC2)cc(NC(c2ccccn2)C2CCN(C)CC2)c1C,WWDYOTKGDOHOTM-UHFFFAOYSA-N
33331
  rxn:2:99044:103107,CCOCC1CN(c2ccc(NC(CC)c3cnc(N4CCN(C)CC4)c(C)c3)cc2)CC1C,HCQMZCCBGALWIU-UHFFFAOYSA-N
33332
+ 00EE8C0782CE24D8_9BFC982F367671E0_6038_UN,O(CC1C2CCC#CCCC12)C(C3=CC(=CO3)[S](N)(=O)=O)=O,PNTGLZXBLKOOEJ-UHFFFAOYSA-N
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+ 04384B3BB3A18AFA_1367A8C230A9358E_6029_UN,OCCCN(C(=C1N=CC=CC1=O)O)[S](C2=CSC(=C2)I)(=O)=O,NMIZTPXUKIDNIV-UHFFFAOYSA-N
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+ EFA19BA707CE9FBD_2C22B862E3828CE3_6038_UN,N(CCS[S](=O)(=O)O)C(=O)C23CC1CC(F)(CC(F)(C1)C2)C3,XPZYBLZTYRPQQS-UHFFFAOYSA-N
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33403
+ rxn:1:10460:62271,O=C(NCc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1ccc(I)cc1,FHJUOWMEASFBFQ-UHFFFAOYSA-N
33404
+ rxn:1:537:62271,COC(=O)c1ccc(Br)c(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,GWAHGMKIUPIGKY-UHFFFAOYSA-N
33405
+ rxn:1:5434:62271,O=C(O)c1cc(Br)cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,CSPXWBDQTJADNK-UHFFFAOYSA-N
33406
+ rxn:1:58009:29067,CC1(C)OB(C(F)=Cc2ccc(-c3cn(CC(=O)NC4(C#N)CCCCC4)nn3)cn2)OC1(C)C,HYACREBSFYYEJJ-UHFFFAOYSA-N
33407
+ rxn:1:595:62271,CC(C)(OC(=O)Cl)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,BQADBPCXZMZYKI-UHFFFAOYSA-N
33408
+ rxn:1:60331:11722,CC(C)(C1c2ccccc2OCC2=CNNN21)n1cc(COC2CCC(N)CC2)nn1,TZHSLEZLFXTESB-UHFFFAOYSA-N
33409
+ rxn:1:62052:2555,N=c1c2nc(-n3cc(-c4cccc(S(=O)(=O)F)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,JUNUQFAVBQLETG-UHFFFAOYSA-N
33410
+ rxn:1:62052:2707,N=c1c2nc(-n3cc(-c4cccc(S(=O)(=O)Cl)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,RWCMRJVDOUSMOA-UHFFFAOYSA-N
33411
+ rxn:1:62052:31628,N=c1c2nc(-n3cc(C(=O)c4ccc(I)cc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,BSESJGSGGVATTE-UHFFFAOYSA-N
33412
+ rxn:1:62052:4157,C=C(Cl)CNCc1cn(-c2nc3c(=N)n4cnc3n2C2OC(COP(=O)(O)OP(=O)(O)OCC3OC4C(O)C3O)C(O)C2O)nn1,GYQYGLNTVHVJQV-UHFFFAOYSA-N
33413
+ rxn:1:62052:9483,N=c1c2nc(-n3cc(COC(=O)Nc4ccccc4Br)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,DXPNUTCTUNYMSR-UHFFFAOYSA-N
33414
+ rxn:1:62271:14488,CS(=O)(=O)c1cc(Br)ccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,UQTISRNDMVPGNY-UHFFFAOYSA-N
33415
+ rxn:1:62271:2697,O=[N+]([O-])c1cc(Cl)ccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,FIFBUPHHMNHZRE-UHFFFAOYSA-N
33416
+ rxn:1:62271:37773,O=[N+]([O-])c1cc(F)ccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,JPQXYFKQFSPKJC-UHFFFAOYSA-N
33417
+ rxn:1:62271:7317,O=C(O)c1cc(I)cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,IMHQYEZCSIDHAJ-UHFFFAOYSA-N
33418
+ rxn:2:102307:116028,CC1CCC(NC2CCCCCC2CN(C)CC2CC2)C1(C)C,LZAMWEOAKTYKKO-UHFFFAOYSA-N
33419
+ rxn:2:114498:121640,CCC(CN1CCC(N(C)C)CC1)NCc1ccc(C#CC2CC2)s1,OZRFMBBRRHUAGN-UHFFFAOYSA-N
33420
+ rxn:2:120015:156863,CCCC(C#CN1CCN(C)CC1)NC(C)(C)C(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C,BCGOCCYUWXXHNC-UHFFFAOYSA-N
33421
+ rxn:2:123196:133870,CCN1CC2C(F)(F)C(C1)C1(C)CC(Nc3n[nH]cc3N3CCC(CN(C)C)CC3)CC21C,HJCBGZRZAGSPFL-UHFFFAOYSA-N
33422
+ rxn:2:142060:141226,CCC(CNC1CCC1(C)F)N(C)C12CC3CC(CC(C3)C1)C2,NUDYWSIZOFHWIC-UHFFFAOYSA-N
33423
+ rxn:2:68402:85978,CCCC1CCC2(CC1)CCC(NC1c3ccccc3CCCC1(C)C)CC2,ORRUHVJMOJTHEU-UHFFFAOYSA-N
33424
+ rxn:2:76335:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1c(C2CCCCC2)cnn1C(C)C1CC1,RINLXDMKCFZQLG-UHFFFAOYSA-N
33425
+ rxn:2:76707:126600,Cc1ccc(C(C)NCC2(C3CCN(C)CC3)COC2)c(OS(=O)(=O)F)c1,SNTAPMSFIDWXKP-UHFFFAOYSA-N
33426
+ rxn:2:79439:103173,CN(CC1CCC(NCC2(C3CC3)CCC2)CC1)C(C)(C)C,ORJGPFKCHGMABA-UHFFFAOYSA-N
33427
+ rxn:2:84015:99413,CC1(C)C2CC[C@]1(CS(=O)(=O)[O-])C(NCC1(O[Si](C)(C)C)CN3CCC1CC3)C2,PEYFJZUTARFQNA-MFLJXGGJSA-M
33428
+ rxn:2:84594:118868,CN(C1CCC(NC2C3CCCCCC32)CC1)C(C)(C)C,OFFUZXQIAZQCGJ-UHFFFAOYSA-N
33429
+ rxn:2:87384:107686,CN(C1CC(NC2CC3CCC3C2)C12CCC2)C(C)(C)C,ZBYXVKBUDPMAHP-UHFFFAOYSA-N
33430
+ rxn:2:87384:90094,CN(C1CC(NC2CC[C@H]3CC[C@@H]23)C12CCC2)C(C)(C)C,SWTDOILAETXWMP-LIHZJYIUSA-N
33431
+ rxn:2:91416:125145,CC1(C)C2CCC1(CS(=O)(=O)F)C(NC(=[Se])C1CC1)C2,CZEZUVHEBDYQFC-UHFFFAOYSA-N
33432
+ rxn:3:11519:51281:71821,C=C(C)C[N+](C)(C)Cc1cn(CC2C(c3ccc(C4(C(=O)NC5CCCO5)CC4)cc3)C2(F)F)nn1,KODIPLYZSKQZRB-UHFFFAOYSA-O
33433
+ rxn:3:11519:51283:71821,C=C(C)C[N+](C)(C)Cc1cn(CC2C(c3ccccc3C3(C(=O)NC4CCCO4)CC3)C2(F)F)nn1,RQMGKJVCJVPGKA-UHFFFAOYSA-O