Molecule_ID,SMILES,InChI_Key
0003ECA8C5610AB0_20E67446D187A5BE_6041_UN,FC1=C(SC=C1)NC2=CC=CC3=C2OCCC3N(C)C,DJYGWVLROFIJPM-UHFFFAOYSA-N
02295C53B1EACB09_9749E812B0E29A3D_6039_DP,N3CCC1=C(C=CC(=C1)OCC2=CC=C(O[S](F)(=O)=O)C=C2)C3,CPZVTPMFINQFET-UHFFFAOYSA-N
04C1F913995EE30A_042946F3D791A7C6_6006_UN,NCCC1=CC(=C(C=C1)C2=C(OC)C=C(C=C2)F)[N](=O)=O,GXGVOJZPLMNUDZ-UHFFFAOYSA-N
069D1B7B3F3456C7_1E560CAF9F78A7F2_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCCCN3C(=O)NC2=C(C=CC=C2)C3=O,ODQBZFSSAAWPIW-UHFFFAOYSA-N
07E64E0DF99377CB_59BB9E5099D6F62A_7022_UN,C1(=C(OC=C1)Cl)NC2=CC=CC3=C2OCCC3N(C)C,VYOKDOFNIBDGFT-UHFFFAOYSA-N
082676ECEA1CD093_67C61AAC61D885F9_6041_UN,CCC1=C(C=CC(=C1)OC)NC2=CC(=C(CC)C=C2)[N](=O)=O,NRUJWMGRPRPCOW-UHFFFAOYSA-N
08A63BEFC7AC9C7D_D84A77307392EE06_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(C)COC[C@H]4CCCN34,PRTRNXYXVGHCCY-SJKOYZFVSA-N
09114B3DF7B67CFC_37799C9F138A4AF7_7022_UN,COC1=C(C=C(C(=C1)OCC2C(=C2C)[Si](C)(C)C)C3CC3)Cl,ZJUCGMBYMCCUQF-UHFFFAOYSA-N
09298FDD71BE77C3_D91770C009E3BB61_6034_UN,NCCC1=CN(C2=C1C=CC=C2Cl)CC3CNCCN(C)C3,DZBOCOVLPZTVHS-UHFFFAOYSA-N
09809FA3786705D7_EF3C97367446E0B2_6029_DP,N(C1=CC2=C(C=C1)N=C(C#N)C=C2)[S](C4=CC3=C(CNC3)C=C4)(=O)=O,IOJOWBBIOVKVHN-UHFFFAOYSA-N
0C2AEDBE29734BA1_5D6A28E074D98BB5_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(O2)C)C,BBXIXVXHVRBTNC-UHFFFAOYSA-N
0C7163F96F2A3332_FFE9D9894CAEB54C_6029_UN,N(CC1=CC2=C(C=C1)OCC2)[S](C3=CC4=C(C=C3)C=CN=C4C#N)(=O)=O,PKSZXTXCBAVWFR-UHFFFAOYSA-N
0C90A2481B435AD4_3E1497F1CD23327B_6031_DP,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC45OC3(CNC3)C(C4)(N)C5,DVHQDHYOCRVEQB-UHFFFAOYSA-N
0D57C1949E723FE3_DBC4F0E12B65F5AD_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@H]3CNCC3,FNKJFKORGGXBNB-JTQLQIEISA-N
0E056074C65B2F0D_CD545983B5394355_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](N=C3)CCC4=CC=CC=C4,GTOXURARJAWJBR-UHFFFAOYSA-N
0E96A44EA14592B5_C0930172697B82C6_6041_UN,CC1=C(C=CC(=C1)CC#N)NC2=C(C=C(OC)C=C2)[N](=O)=O,PULNMANBAJBNDQ-UHFFFAOYSA-N
0E96A44EA14592B5_DAE689DB91B8DE0A_6041_UN,CC1=C(C=CC(=C1)CC#N)NC2=C(C=C(OC)C=C2)[N](=O)=O,PULNMANBAJBNDQ-UHFFFAOYSA-N
0F14AA0D98CA852C_E66C6CCC2C0268CA_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=C(OC)C=C3)C4=CC=CC=C4,QTEQCXBIXYAFCD-UHFFFAOYSA-N
0FC9648ADEA693F8_FA3F90196E38071C_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)[S](C)(=N)=O,SWEIASQADNUJIG-UHFFFAOYSA-N
101FF4932A4867CD_E8AB208E96E838DF_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(C)(NCCO3)C,NQLIOIRIOHDIOX-UHFFFAOYSA-N
1039A20F0AC0EADC_1F60E28AC521CD97_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3=NN=C(C=C3)Cl,MBQJTIOTRDXTIB-UHFFFAOYSA-N
1106CDC172B7F1F6_E955B227C4D09DCF_6034_DP,FC1=CC2=C(C=C1)C=CN(C2=O)CC45OC3(CNC3)C(C4)(N)C5,GVVDJJJRJSFABQ-UHFFFAOYSA-N
11214C0351569B24_A73A9353681CD8CB_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(C(C3=C[N](C)N=C3)N)CCC4,JSOIMQXVXGAUFI-UHFFFAOYSA-N
114B247594263730_5A97A285867D4F0E_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)(C)C(C)(F)F,XABLEAZZNBLQKL-UHFFFAOYSA-N
119925A3770BA365_054914D52DCDCC90_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C(=N[NH]3)C4=CC=CC=C4,QRSBGAVLLSWBSR-UHFFFAOYSA-N
12CF057F784E6EA8_0D18C899F16E5BCB_6031_DP,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3[C@@H]4CNC[C@H]34,VSEYQWMXDIVKTE-ULKQDVFKSA-N
13B22C07778BE8E2_8BE65F5AFFFD2C50_6029_UN,CN(CC1=CC2=C(C=C1)C=C(OC)C=C2)[S](C4=CC3=C(N=C(OC)C=C3)C=C4)(=O)=O,BKHCKLWIQMRSAO-UHFFFAOYSA-N
1475D56D01D21643_5625FE172F14BF91_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=C(C=CC=C3)C(F)(F)F,MWTMVZCIYLUWPD-UHFFFAOYSA-N
15196C725F9FE0C3_896AD041FCA0D9DD_6029_UN,N(CC1=CCOCC1)[S](C3=CC2=C(C=C(Cl)C=C2)C=C3)(=O)=O,OYEKEIBCKPPUBV-UHFFFAOYSA-N
18B01F9BE3D32298_357A58784FFF7E37_7022_UN,COCC1=C(C=CC(=C1)OCC2=C(OC)C=CC(=C2)[S](=O)(=O)C)Cl,RUKSYZAWEQKGHP-UHFFFAOYSA-N
19724AFC8BC4E412_4294E1324A975522_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CC[C@H](N)CC3,PQCUCXJAFIEBEE-XYPYZODXSA-N
1C08B355F22340BF_2AA524A9AE161F7A_6041_UN,NN4C=NC1=C(C=C(C=C1)NC2=CC3=C(C=C2)OCCCO3)C4=O,LNLKPMPNBICTHQ-UHFFFAOYSA-N
1C08B355F22340BF_66A4AF2EE0AD390C_6041_UN,NN4C=NC1=C(C=C(C=C1)NC2=CC3=C(C=C2)OCCCO3)C4=O,LNLKPMPNBICTHQ-UHFFFAOYSA-N
1CEC4E772264ED7D_0A5D7F852BC6CF61_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)CC4=CC=CC=C4,DUSIKBYKHLXWCF-UHFFFAOYSA-N
1E985F96728BAA29_BBB4F31175C0777A_6041_UN,COC1=C(C(=CC=C1)[N](=O)=O)NC2=C(CC)C=C(C=C2CC)C,AHILIYLNATUJTP-UHFFFAOYSA-N
20239F40A8EA5BEC_7A660933F3741CCB_6041_UN,CN(C)CC1=C(C=CC(=C1)NC2=C(C=CC3=C2OCO3)F)F,JKAGIFIVMUDJAU-UHFFFAOYSA-N
20239F40A8EA5BEC_F7AC4947376EED74_7022_UN,CN(C)CC1=C(C=CC(=C1)NC2=C(C=CC3=C2OCO3)F)F,JKAGIFIVMUDJAU-UHFFFAOYSA-N
20A0A90A38C14CDA_13DC99E1F50CDB5C_6034_DP,NC2=C1C=CC(N(C1=CC=C2)CC45OC3(CNC3)C(C4)(N)C5)=O,JCWGLVMZUCWDDF-UHFFFAOYSA-N
217BB366D8AAC5F4_1DA0372F216BE306_6041_DP,CN(C)CC1=C(C=CC(=C1)NC24CC(OC23CCNCC3)(C)C4)F,IUZOFAWRVMHGBJ-UHFFFAOYSA-N
217BB366D8AAC5F4_906A775BE57112B9_7022_DP,CN(C)CC1=C(C=CC(=C1)NC24CC(OC23CCNCC3)(C)C4)F,IUZOFAWRVMHGBJ-UHFFFAOYSA-N
22FF6ABF9EC1E9DA_1FB0398C52C88C4E_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC[C@H]3C[C@H]3C,PBYDORTWUPCMPZ-MNOVXSKESA-N
2378FD0F23A39C73_AA51D5C8A64A9E6E_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CN)(CC3)CO4,FGYKDZTWZIHAMO-UHFFFAOYSA-N
24BF6523A0617F5E_9F2F244C1D626005_6006_UN,NCCC1=CC(=C(C=C1)C3=CC2=C(C(=CC=C2)F)O3)[N](=O)=O,RESYOQUXKGYOHI-UHFFFAOYSA-N
29403EB8B3FA5927_E1B930EE1EC00334_7022_UN,CN(C)CC1=C(C=C(C=C1)NCC2=CC=C(C=C2)C3OCCO3)F,WESUZTSJAWKEMD-UHFFFAOYSA-N
29D9F89958928D1D_5917D79AFE9F9F2A_6034_DP,ClC1=CC2=C(C=C1)C=C[N]2CC45OC3(CNC3)C(C4)(N)C5,KZCZTYWJPCQQBC-UHFFFAOYSA-N
2A477EF84122DDB6_2EF8BF6E0FE7C487_7022_UN,C1(=CC=C(C#N)S1)NC2=CC3=C(C=C2)CN(C)CCN3C,DJNMQTLXAZHFBR-UHFFFAOYSA-N
2A477EF84122DDB6_3EC96FCDC43F3B4A_6041_UN,C1(=CC=C(C#N)S1)NC2=CC3=C(C=C2)CN(C)CCN3C,DJNMQTLXAZHFBR-UHFFFAOYSA-N
2A477EF84122DDB6_76B94F3B1E52ADAD_6041_UN,C1(=CC=C(C#N)S1)NC2=CC3=C(C=C2)CN(C)CCN3C,DJNMQTLXAZHFBR-UHFFFAOYSA-N
2A477EF84122DDB6_DEE1EF4B839173F5_6041_UN,C1(=CC=C(C#N)S1)NC2=CC3=C(C=C2)CN(C)CCN3C,DJNMQTLXAZHFBR-UHFFFAOYSA-N
2B28D53FAFC1C6A6_9B5809AF5DA17E58_6006_UN,NCCC1=CC(=C(C=C1)C2=CC(=C(C=C2)F)F)[N](=O)=O,RBIXSKKICLOAOJ-UHFFFAOYSA-N
2B29106E7027950E_A35768C74E8E35C4_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC(C)(C)OC3,IQDNQIDEHJCCDW-UHFFFAOYSA-N
2BEDAE4F19B502DC_F3E3B1C210AF42B2_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC3=C2C=CC=C3,LZQBQDDIMBOZDN-UHFFFAOYSA-N
2CC170A80C750F3B_14B85A8745B51861_6029_UN,N(CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCC3)[S](C4=CN=C(OC)C=C4)(=O)=O,IEYQTDBZLMGNBW-UHFFFAOYSA-N
2E17A3128619E1A3_2B2EA882D7846548_6035_UN,NCC[C@@H]1COC[C@H]1OC2=CC4=C(C=C2)NC3=C(C=CC=C3)C4=O,LSIPUPYXFTYECW-KZULUSFZSA-N
2EFABF5C799906A4_AA7E50667E5CABD4_6039_UN,CON(C)CCC(C)CCOCCN1CC(C(C)C1)C,FOFJRLANNIHIEV-UHFFFAOYSA-N
33F25049F39FB4CB_8920416FBCC6A810_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]4C[C@@H]3CC[C@@H](C3N)C4,MMMNPIZLHAIFSR-VNHJDHJASA-N
343C260E455269D5_89433D12D5F0495B_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(OC(C)C)C=C3,HJFXKPJKLROWIR-UHFFFAOYSA-N
348576CF10E2B321_FAB04117C13EA013_6041_UN,FC1=CC2=C(C=C1)[NH]C(=C2)NC[C@@H]3COC[C@H]3N(C)C,XLJHHYKTKJQNJP-BXUZGUMPSA-N
348ACC97FA1B565B_A10F5EDE3E4D038E_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC4(NCC3)CC4,IJORMOPJOBZTIK-UHFFFAOYSA-N
3569246D5939C8DE_DAD8E60EE888A9CD_6041_UN,NOCC1=NC(=CC=C1)NC2=C(C=C(OC)C=C2)OC,RCXMNLCSMCXSHH-UHFFFAOYSA-N
3748BAC4BE9B6B91_3FBCA3BD3965C8D5_6041_UN,CN(C)CC1=C(C=CC(=C1)NC2CC3(C2)CCOC3)F,TZLWPXWKYAPYCE-UHFFFAOYSA-N
3748BAC4BE9B6B91_B276E3C9FD7F396A_7022_UN,CN(C)CC1=C(C=CC(=C1)NC2CC3(C2)CCOC3)F,TZLWPXWKYAPYCE-UHFFFAOYSA-N
37A90D652C94F1AE_BE67538A7840723E_6034_UN,NCC1=CN(C2=C1C=C(C=C2)F)CC3CNCCN(C)C3,RQUQSKCOUSHVEB-UHFFFAOYSA-N
37B40057BC656B93_CF06AC710C6358B8_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OCC(C)C)C=CC(=C3)Cl,BGNOUIHWAOFZQJ-UHFFFAOYSA-N
384FD92EAF4290CE_89A703D3A061D772_6041_UN,CC1=CC(=C(S1)[Si](C)(C)C)NCC2=CC3=C(N=C2)OCO3,SSDKRFJOALNHTJ-UHFFFAOYSA-N
386B40F70CD2BCC6_295CF1AC7D75D152_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)(CC)CC,BRSMCHXNBDAHKH-UHFFFAOYSA-N
3ABA871234141238_6F03C4BD613D1305_7022_UN,C1(=C(C=CC2=C1OCO2)F)NC4=CC3=CC=NC(=C3C=C4)N(C)C,BXQTZWZPDDHDSW-UHFFFAOYSA-N
3B635B67EA29AC82_F76668E443E82E2B_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN5CC3=C(C=CC=C3)C4(CC4)C5,LIYSANDCVIGJES-UHFFFAOYSA-N
3BA93D95011F7457_0AF39E8D4AA9A994_6034_DP,IC2=CC1=C(C=CC=C1)[N]2CC45OC3(CNC3)C(C4)(N)C5,OLGJNBFXYBLFMP-UHFFFAOYSA-N
3C67E1237693DCB2_5C49F13931B6DBC5_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCOC3,OBGIKVPQAWWGCC-UHFFFAOYSA-N
3D4798D0CBFDD340_2398EF5D68B1699C_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CC)C=CC=C3,RLZPBEHGWFMHFC-UHFFFAOYSA-N
3DB2E1BC6E940063_743D11E143B8611D_6041_UN,CN(C)CC1=C(C=CC(=C1)NCC2=CC=C(C=C2)C3OCCO3)F,SWBXVNVHEUBOKI-UHFFFAOYSA-N
3DB2E1BC6E940063_F9F7519587A290A2_7022_UN,CN(C)CC1=C(C=CC(=C1)NCC2=CC=C(C=C2)C3OCCO3)F,SWBXVNVHEUBOKI-UHFFFAOYSA-N
3E23C494A3AF1F0D_D5CC5682AE6664E9_6031_DP,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CNC3)C#N,NOYDJZKGOUXHCZ-UHFFFAOYSA-N
3EE18DCFB98961DB_8C717C5937618A38_6026_UN,[S](=O)(=O)(C1=C[NH]C2=C1C=CC=C2Br)NCC3=CC4=C(C=C3)OCC4,ZVPRKNHNEIYRLD-UHFFFAOYSA-N
40E48F5BB8B23FA2_FF2009DA8642E8BD_6029_UN,N(C1=CC2=C(C=C1)C=C(O)C=C2)[S](C4=CC3=C(N=C(OC)C=C3)C=C4)(=O)=O,FBOZRINTGGQHCH-UHFFFAOYSA-N
4180E97A09A74AFF_52203B6070B3FC8A_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(C3)NC4,DBPPBJKDHCBRRA-UHFFFAOYSA-N
424DEC6B982038FB_6BDAB761D47DB9B9_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CN(C)C)C=CC=C2,WYWCFDSJKYWZEA-UHFFFAOYSA-N
42D81F87310F0EEA_10011CD91B608570_6031_UN,CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C([N](C)N=N2)C=C3,RHCKCYNDYJITIC-UHFFFAOYSA-N
4446F004A61AE956_8E54B86424757B22_6034_UN,NCCC1=CN(C2=C1C=CC=C2Br)CC3CNCCN(C)C3,DVCYPEVEHJWBRB-UHFFFAOYSA-N
4522A3571AB5CB9D_D29E21E388F0DD4D_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3CCCC)C=CC=C4,VACNNNDYLUADCE-UHFFFAOYSA-N
455BC2B054E09F55_F287201F62603CB0_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC[S](=O)(=O)O,VVPUKWXQIGABEG-UHFFFAOYSA-N
487B6D215933E209_9C314F47B6FE663A_6026_DP,N1CCC2=C(C=CC=C12)[S](=O)(=O)NCC4=CC3=C(C=C(OC)C=C3)C=C4,SKVKBURVCTVBLG-UHFFFAOYSA-N
49E2591B30E8E3A3_92B289E6FF497C56_7022_UN,C2(=CC1=C(C(=CC=C1)F)O2)NC3=CC=CC4=C3OCCC4N(C)C,ZCZRHIGUHGXLTQ-UHFFFAOYSA-N
49E68AA8FD21E082_C3ACEAD5A115458B_6041_UN,FC2=C1C=CC=NC1=CC=C2N[C@@H]3COC[C@H]3N(C)C,NOHRUWDWXFBYEI-ZIAGYGMSSA-N
4D92FC5E9A0683BD_6009479B6C2492E2_7022_UN,C2(=CC1=C(C(=CC=C1)F)O2)NC3=CC4=C(C=C3)CN(C)CCN4C,CCVWAXITRWSRQO-UHFFFAOYSA-N
4DB19FE0B8746438_9448D695D6485AF1_6003_UN,CCCCC1=CC=C(C=C1)OC2=CC(=CC(=C2[N](=O)=O)F)CC,PXWPMMCLOQHWPD-UHFFFAOYSA-N
4E1F26E9714790A5_E1873D835829E6EE_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)N=CC(=C3)N,VJJJVHATJDVDSF-UHFFFAOYSA-N
4E3B1BF23A614F17_DD1CB08A04FCBB3E_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)OC(C)C,YTMDMGXLEMQBQH-UHFFFAOYSA-N
4E87ACB44E071081_345D5DDF1CF2EA37_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C[N]3C(F)F,BWDNVXYSFYLCTR-UHFFFAOYSA-N
4F991449B4099705_5F402A4A89A9E843_6031_UN,O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(OCC(C)C)C,XEOATDBGZNQACO-UHFFFAOYSA-N
4FDF298BF4635477_2A496B39D758FCAF_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC2=C(CC)C=CC=C2OC,CGNPNFYBBGZALE-UHFFFAOYSA-N
4FDF298BF4635477_EBCFB3A2E37FA6AD_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC2=C(CC)C=CC=C2OC,CGNPNFYBBGZALE-UHFFFAOYSA-N
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