urdof7 commited on
Commit
8f4e0eb
·
verified ·
1 Parent(s): 4886a12

Added 316 molecules from epoch 16738 for P31645

Browse files
Files changed (1) hide show
  1. P31645_molecules.csv +316 -0
P31645_molecules.csv CHANGED
@@ -40037,3 +40037,319 @@ rxn:2:94627:113704,CN(C)CC#CCNCC1CCCN1C1CCCCC1,UZFIHYIRFJBASI-UHFFFAOYSA-N
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40038
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+ E1A00E7F8D95FF25_8E042D5DE158664C_6038_DP,NC(=O)C1=CC(=C[NH]1)NC(C3=C2[N](CCNC2)C=C3)=O,WEJKOMHAGZEPOX-UHFFFAOYSA-N
40297
+ E36B2E72DA43B9AC_1F4D331F594B7246_6041_UN,NC(=O)NC1=CC(=C(C=C1)F)NC2=CN=C(C=C2)N3CCOCC3,IZXWOKRCLJQGCK-UHFFFAOYSA-N
40298
+ E3DC40F400D9AA13_F985227BCC6FCCD6_6041_DP,CC1=C(C=CC=C1NC2=CC3=C(C=C2)CNCCO3)[N](=O)=O,KHEXRJKMKADUIL-UHFFFAOYSA-N
40299
+ E4E7D9181C698E8C_7CE52BB6D72B620B_6036_UN,C(C1=CC2=C(C=C1)OCC2)N3[S](=O)(=O)C4=C(NC3)C=CC=C4,STNJVSMCSUFBQC-UHFFFAOYSA-N
40300
+ E5E65339C597AB08_4F38D0B8AADDF200_6035_UN,CC1(CNCCNC1)OC2=C(C=C(OCC)C=C2)CC=C,ZRPYIQYMGSDOSS-UHFFFAOYSA-N
40301
+ E6D959192096065C_1D19A380DA55CD70_6034_UN,ClC1=CC2=C(C(=C1)Br)N(C=C2)CCN([C@H]3CCN[C@H]3C)C,JVWGSDKSQOXHLW-NHYWBVRUSA-N
40302
+ E7C30A9CBB60AF62_18CEF961EC455C95_6029_DP,N1CC2CC1CC2N[S](C3=C(C(=CC(=C3)F)F)I)(=O)=O,QKDCEZLXATVYLM-UHFFFAOYSA-N
40303
+ E7C41AD868B121FD_F4599639AEDE8B6D_6031_DP,O(C(=O)C1=C2C(=CC=C1)CNCCO2)CC3=CC4=C(C=C3)CNCC4,SRTMJBRRNMMBBO-UHFFFAOYSA-N
40304
+ E7E616586E8541D1_66A7F97508C2D0D8_6038_UN,S(C1=CC(=C(C=C1)Cl)Br)C(=O)C4COC2=C(C3=C(C=C2)C=CC=C3)C4,XNDLLKTUKBKKHR-UHFFFAOYSA-N
40305
+ E7E90D350DFA7E27_618D3DF9AD4D163F_6038_UN,N(CC1=CN=C(S1)[N]2N=CC=C2)C(C3=C([S](N)(=O)=O)C=CS3)=O,GLAIZZTVWFYXOY-UHFFFAOYSA-N
40306
+ E88C74A24C3007FE_F28501ACD703E091_6026_UN,CC1=C(C=CC(=C1F)[S](=O)(=O)NC2C3CC(C2)C4CC34)Br,CLGPKMUUQDDSDX-UHFFFAOYSA-N
40307
+ E8EA74C2994E7954_9214B88C97532944_7019_UN,OCC3(C=CC1=C[N](C)C2=C1C=C(C=C2)F)CN(C3)C4CC4,YINHDUKLUBRKGB-UHFFFAOYSA-N
40308
+ E94FE95594BF9686_34E9AA306997D058_2267_UN,C(#CCN2CC1CC1C2)C3=C(C=C(CC(C)C)C=C3)F,RVUSVJNEWPXRLK-UHFFFAOYSA-N
40309
+ E9ADEB970133616F_3173952CC4187538_6039_UN,O(C(C1CC1)C2CCC2)CC3CCC(O3)C4=CC=CC=C4,BGYOXRJQFKCDSY-UHFFFAOYSA-N
40310
+ E9D8BD3393B6DE94_1ACDB86DDB5E4041_6039_UN,O(CC1CC(=NO1)C2CC2)CC5CC3(CC4(C3)OCCO4)CO5,HWNCPLVPGPSAQM-UHFFFAOYSA-N
40311
+ EC74E2E008D33269_B067EE97FDBBA342_6041_UN,C1(=CC2=C(C=C1)OCCCC2=O)NC3=C(N(C)C)C=NC=C3,ZBTZMSMBCBJCET-UHFFFAOYSA-N
40312
+ ECBA7F78CBD19A15_20D7CF2D394FB0E4_6026_UN,[S](=O)(=O)(C2=C(C=C1OCCOC1=C2)Br)NC3=C(C=CC(=C3)OC)C4CC4,FGEVHFUSDMAWLC-UHFFFAOYSA-N
40313
+ ECF4F72CD64C929D_2601C241D933FB78_7022_UN,C1(=CN=C(C=C1)[N](=O)=O)NC3=C(C=C(OC2=CC=CC(=C2)OC)C=C3)C,NAUIGWVOYIQPHF-UHFFFAOYSA-N
40314
+ EDCC8168787E4403_51159745C9377152_6031_UN,O(C(=O)CN1C2CCC(C1)C2)CCNC3=NN=C(C=C3)Cl,ROANRYUYFVVMOQ-UHFFFAOYSA-N
40315
+ EE7C3B47EFC851C4_592262932763C242_6029_UN,C1C3CC(N1[S](C2=C(F)C=C(C(=C2)CBr)F)(=O)=O)C=C3,JSNWHTVVSLTGDY-UHFFFAOYSA-N
40316
+ F03AF57D501B0B76_A2DDDCD77846C608_6039_UN,CC2=C1OCC[C@@H](C1=CC=C2)OCC3=NO[C@@H]4CCC[C@H]34,LHQXACUENZMUBB-UHOFOFEASA-N
40317
+ F1AB719218B12E21_E96746E7E63C0728_6029_UN,C1C3CC4CC(N1[S](C2=C(C=CC(=C2)F)F)(=O)=O)C3C4,XGNCQCHFMUTYFT-UHFFFAOYSA-N
40318
+ F51120A4FAC75EE8_AB9A485746695C41_6041_UN,COC1=NC(=C(C=C1)[N](=O)=O)NC2=C(C=C(C(OC)=O)C=C2)C,QEHAGRQPPRWXTB-UHFFFAOYSA-N
40319
+ F58D16800464ACF8_4B94F7898BD9ED2A_6026_UN,[S](=O)(=O)(C2=C(C=C1OCCOC1=C2)Br)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,KGXFEKOAWLDHPY-UHFFFAOYSA-N
40320
+ F8B2553BF359AB3C_9F20DA7E5DA59F12_6041_DP,N4CCOC1=C(C=C(C=C1NC2=CC3=C(C=C2)N=CC=C3)C(=O)O)C4,RHYBDOAXJGGZBU-UHFFFAOYSA-N
40321
+ FA119A3CC52AE698_57A583BBFE984932_6041_UN,C1(=NC=CC(=C1)N2CCOCC2)NC3=CC=CC(=C3)[S](N(C)C)(=O)=O,PHIYZRQASIDNCO-UHFFFAOYSA-N
40322
+ FA82E03E61608246_34ED1355AF64DF95_6026_UN,[S](=O)(=O)(C2=C1OCCC1=CC(=C2)Br)N(C)C3=CC4=C(C=C3)C5=C(O4)C=CC=C5,UVMIWGISWJFSGM-UHFFFAOYSA-N
40323
+ FB1EEEB6E57C16F6_C3EF0B7F127AE01D_6039_UN,CC2=C1OCC[C@@H](C1=CC=C2)OCCN3C(C)CCC3,CJDPMAUHKNZJRX-WMCAAGNKSA-N
40324
+ FB305A248D09E866_730776CE41016208_6041_UN,C1(=C(C=CC=C1)C=C)NCC2(CC(OCC)C2)N3CCOCC3,MREMCWDHRUUYIL-UHFFFAOYSA-N
40325
+ FB4D8B7CF421F09C_76962BB66CE3C352_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=C(OC)C=CC4=C3C=CC=N4,DFOZQPBNWGZIQC-UHFFFAOYSA-N
40326
+ FD5E96F0D6D8ADA7_0BDA5447292B1A85_6043_UN,COC1=CC(=C(C=C1)CBr)N[S](C3=CC2=C(C=CC(=C2)OC)CC3)(=O)=O,OIYLXVALZJKBOF-UHFFFAOYSA-N
40327
+ FDBFE6E83946F551_C4F9EBA4154AE483_6038_DP,N(C1=C[S](=O)(=O)C2=C1C=CC=C2)C(C4=CC3=C(OCCNC3)C=C4)=O,NZOQCWYXGGHLCP-UHFFFAOYSA-N
40328
+ FDEFC6C0A6EE9B53_76822FCE80F984DA_6029_UN,N(C1C2CC(C1)C3CC23)[S](C4=C(C=CC(=C4)O)F)(=O)=O,JDADSSMJGBWLAC-UHFFFAOYSA-N
40329
+ FE5ACB600E296C0B_F1D1CBC8C1FF2B47_6035_DP,OC4CC(COC1=CC3=C(C=C1)OC2(CCCC2)O3)C4,GJPHCNSAVCRVFC-UHFFFAOYSA-N
40330
+ rxn:1:61916:11743,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cccc(F)c5)nn4)CC[C@]3(C)C1CC2,UPWOAICSTHTWAJ-SMQRJIQZSA-N
40331
+ rxn:1:61916:3022,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cc(Br)ccc5Cl)nn4)CC[C@]3(C)C1CC2,HBXOZMCAFSFVQV-AHMQYAQTSA-N
40332
+ rxn:1:61916:3060,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccc(Br)cc5Cl)nn4)CC[C@]3(C)C1CC2,MYEACXLFHXWOLE-AHMQYAQTSA-N
40333
+ rxn:1:61916:3131,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cc(Cl)ccc5Br)nn4)CC[C@]3(C)C1CC2,WOYNGXDVEJNQND-AHMQYAQTSA-N
40334
+ rxn:1:61916:3163,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccc(F)c(F)c5)nn4)CC[C@]3(C)C1CC2,SCLNASXFRVFFAG-KTQDOPGBSA-N
40335
+ rxn:1:61916:8823,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cccc(Cl)c5)nn4)CC[C@]3(C)C1CC2,HNKHZTUVCZAXSG-SMQRJIQZSA-N
40336
+ rxn:2:105048:91311,Cc1cc(C)c(CN2CC[C@H](NC3CCC4C(F)(F)C4(C)C3)C2)cc1C,VRPBWNDULCEUGY-SAOGTBAESA-N
40337
+ rxn:2:105977:139365,CC1CCC(OCc2ccc(CNC3CCN4CCOCC4C3)cc2)CC1,ZAYPJNYKFGPCEC-UHFFFAOYSA-N
40338
+ rxn:2:109191:105977,CC1CCC(OCc2ccc(CNC3CCCN4CCCC4C3)cc2)CC1,XQSITPVOGWENLU-UHFFFAOYSA-N
40339
+ rxn:2:119839:124796,Cc1ccc(C)c(CN2CCC(NCC34CCC3C4(F)F)C(C)(C)C2)c1,HVGRABSNWDWMAB-UHFFFAOYSA-N
40340
+ rxn:2:66687:109156,CC1CCc2cc3c(cc2C(NCCOC2CCCCC2)C1)OCCCO3,JOASISFKMJMMST-UHFFFAOYSA-N
40341
+ rxn:2:66687:70931,CC1CCc2cc3c(cc2C(NCCOC2CCCC2)C1)OCCCO3,XUZFRLMPUCWHFQ-UHFFFAOYSA-N
40342
+ rxn:2:66687:89936,CC1CCc2cc3c(cc2C(NCCOC2CCOCC2)C1)OCCCO3,KMHHEGRTKQUIFY-UHFFFAOYSA-N
40343
+ rxn:2:67804:105977,CC1CCC(OCc2ccc(CNC3CCN4CCCC4C3)cc2)CC1,ZKZMHKUYHQPHQI-UHFFFAOYSA-N
40344
+ rxn:2:68409:139433,CC1CCCC(OCc2cccc(NC3CC[Si]4(CCCC4)CC3)c2)C1,GNEGLJSRRFBJDD-UHFFFAOYSA-N
40345
+ rxn:2:70174:105977,CC1CCC(OCc2ccc(CNC3CCN4CCCCC34)cc2)CC1,XHDYULQFMBAILL-UHFFFAOYSA-N
40346
+ rxn:2:70931:66687,CC1CCc2cc3c(cc2C(NCCOC2CCCC2)C1)OCCCO3,XUZFRLMPUCWHFQ-UHFFFAOYSA-N
40347
+ rxn:2:80886:128472,Cc1cc(C)c(C(F)(F)C(C)(C)NC2CC3CC4(CC4)CC3C2)c(C)c1,TWJGSLRABPOMLM-UHFFFAOYSA-N
40348
+ rxn:2:86514:107982,Cc1ccc(CN2CCC(CNC3CCCC4C3C4(F)F)C(C)(C)C2)cc1,AUERVYDCTXXICJ-UHFFFAOYSA-N
40349
+ rxn:2:88126:135910,CC1CCCC(OCc2cccc(CNC3CCC4(CCS4)CC3)c2)C1,PVNFPGLXURWNGF-UHFFFAOYSA-N
40350
+ rxn:2:88365:126815,CC1CCCCC1N(C)CCCNC1CCOC12CCCC2,OEZXVEUDTWPBTB-UHFFFAOYSA-N
40351
+ rxn:2:91311:105048,Cc1cc(C)c(CN2CC[C@H](NC3CCC4C(F)(F)C4(C)C3)C2)cc1C,VRPBWNDULCEUGY-SAOGTBAESA-N
40352
+ rxn:2:92192:124110,CC1CCCCC1OCc1cccc(CNC2CCSC3(COC3)C2)c1,GZRDICZBLUMUEO-UHFFFAOYSA-N
40353
+ rxn:2:92192:139365,CC1CCCCC1OCc1cccc(CNC2CCN3CCOCC3C2)c1,ARBSGWXGRMYQDI-UHFFFAOYSA-N
40354
+ rxn:2:98389:79590,CC1CN(CCNC2CCCCCN3CCCCC23)CCN1C,MTEVBUZYCRCOQT-UHFFFAOYSA-N
40355
+ rxn:2:99530:110926,CCOc1ccc2c(c1)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCCC2,ZWHINVCJWMEHPL-UHFFFAOYSA-N