smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2CC[C@@H](N)CC2
|
8DABD4C1855D5825_498E6794C046C526_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(ON)C2CCCC2
|
B7258B658C4F0548_241AFD9CFE167C49_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC3=C2C=CC=CC2=NC=C3
|
6018FCB021070CF4_91D045FBD2BF7EDF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(C(C)C)C=C2)N
|
AC6910BA81041B9C_11A4E64F8402F606_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C2=CC=C(C=C2)F
|
6843D15D98C6AD44_16F258ECFF4FAD67_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(N=C(N)N=C2N)[NH]3
|
C7C41A4DAE4E90D7_389667AF4938A53B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)I
|
60F9CDC8B4B696B6_AA735C0BB31D0979_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)(F)F
|
6993E8DDBE51B31F_49E4ABBB226568D1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=CN=C2)Cl
|
F67B726F0CA0BA73_912A55436D07C075_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(C)C)O2
|
D5EA9627DC7EE8EF_70F4A74DE65E8101_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(=O)O2
|
DA103B65CFE41545_839BC1FC39BD7666_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)C(OC)=O
|
FE0AFDFB84107F80_157A256170AEB245_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCNC2
|
5BEDEE993E6B6353_71B313EF60086577_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=NC=C[NH]2
|
AB91323E78B948C8_AE183CD0488D3D2B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)N=C2
|
641536C0783008E4_DB2F5CA48A263D85_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CC2C4CC34
|
C079CF00A981DEA4_ECC8CA14D23472F4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCF
|
1C126E4E0AE7D416_D4C4985A7B9DA333_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(O[Si](C(C)(C)C)(C)C)C=C2
|
18E2AF666688BE3F_C0956818E147F344_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCC(OC)=O)C=C2
|
02D15F3C16F66F56_9235393F8C0D0BFB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCCN2
|
D8CD2FF85B54A4EC_285F7FE9529E716E_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CCC#C)N=N2
|
A3AA63C5C7DB994F_3CEA5BD32C121676_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OC)C=C2)OC
|
45930A959E9ECEBE_CA11C16120814647_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C3CCCCO3
|
77D0875874C08A30_4C7E23C3A6D0B9BA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC(C2)[S]3(=O)=O
|
AFA1AF27B69205B2_5B212ADD8810265F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3=C(OCCN2)C=CC=C3
|
DCBCAC6EE9176C8E_20056C13B1C589BB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCC#CCCC23
|
AB8D78B37B6252E7_574BC1F38D5BC3D5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3CCC(C2=C[N](N=C2C)C)N3
|
BB00C8E92DB4BAF3_BC6FD48AEC3985DB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CNC2
|
E7365CE2E5AE6C84_5B2B1890051C1424_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)C=C
|
3479ACFE0552F946_DA2C5374EE2A1E60_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC2(F)F
|
CB55AE4ADAB87A2A_99E95750A97F8685_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CCOCC2
|
89EBA7C6115F383A_E110FD6BF05F9E46_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](N)C2
|
CB2340483F093175_CB5BBC34662D8861_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3(CN2)CCCC3
|
8E950655D3D66C36_46B5887DDC1C9A29_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[NH]2)C
|
8C8B77075B5E1FA4_CA8C6BF1B96603B6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC34CC2CC(CC(N)(C2)C3)C4
|
109ECF4DAE2C2162_38622DA794047682_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)OCO3
|
852E6A0A9AC2C0E4_F0A387F1912C5578_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NON=C2CC
|
9070C339D13B1ADD_480ADE19781B789A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC=C
|
F95D2D575596EE5E_B6B86059D8517E9A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=CC=C2)Br
|
392C7CC70C7406E1_1100FDDD38DF44AA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2C
|
6280AD1FD77AEDDF_AAE7CF359CDD122F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CC3CCCN3
|
0A53DABB98C926EA_DA87BC6BFB1EEFB0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C(OC)OC)F
|
77C5191B3AC96EE5_7A2522F9708B395F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Br)Cl
|
44B42E9321CABBD7_36BFCCBB1F2872E0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2=O
|
B1FF0D54EAA84B14_71A2F38A468788D4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCN(CC2)C3
|
BCB29D3A63B291A1_2AD1B1EFB1D0BC5F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(C)(CC2)OC3
|
42914AD37C291A92_F6F7E32CB9D75E1C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(NC)=O
|
CC037C552450927A_46BDD5DCB9B4EB7C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2C)N
|
939CCDF88807B13B_FE28E411E7B0F0B6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2CC
|
87A1CD79B0FFC65F_37259371E6341723_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C)CC(F)F
|
62F7B380512104BE_87CC4B2899F1A48A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CON=C2C3CC3
|
460BB77315665363_DCF8558DB444FFA2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2C)Br)C
|
543A44B6A6FD5DC8_94BCF622AC8830C9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC(=CC=C2)Br
|
874DD1A59EE9E89C_06825169E7E7C949_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC=C)CCC2
|
FD97A3AE9FF6E850_DAA5C963337FE793_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=CC2=C(C=C(C(OC)=O)C=C2)O3
|
13A72F17CC8441F8_CFC553CE1AFEBC64_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NN=C2C3CC3)C
|
712F6D38A819A01C_B03E34614654E62B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2OC)C
|
342C7BAC8CBFD5B7_18F0E9DC16794F27_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CCC)C=CC=C2
|
2A44387021B65505_20FC297722570C59_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=NC=CC=C2
|
0F9A3F33CC0C11E4_C2E437D9364CDA49_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@H]2C(O)=O
|
4B2FFA484E8E94F5_D25FC257F985AEC8_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)Br
|
FD8A1683FDC52BCE_81076A7DA9DCD30F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C3=C[N](C)N=C3
|
8AE900635DB3B343_167EFC2500C0CE3B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2CCOCC2
|
C852D1EFAD422C57_FBF639E1E1338E8A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCC(F)C2
|
9F220C6249B47323_C95C49B5D29E30D3_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CSC(=C2)CN3CCOCC3
|
4F72E5A3026294D3_78807161B3989B80_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C3CC3
|
A605A82C268E6D2B_8F4B33359CDEEBFE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(CN)C=C2
|
4F829EBE0D7FBAF9_44A2E3FCE09EA365_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NC=C(N)C=C2
|
809903011DBE8575_6F93E552A08C3491_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC=CCC2
|
B4FDACF67035B67A_342052E4FD52739F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C3C(=C2)C4=C([NH]3)C=CC=C4
|
AC20850D949D8571_E6CF91889E971C54_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN)(C2)OC3
|
1403FE8DAEE72255_3CEABFAB0E256ED3_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCCCCC2
|
4C486077F7DB17B7_6FFBBCA2AFE7B6EC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCN2CC3=CC=CC=C3
|
F168006623435AC2_023870FC47DD1DA2_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)NNC2=O
|
CD17180FC0A91565_65B11F6629F5D99E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OCCC)C2=C(C=C(C=C2)F)C
|
F68BFB581A26E8E3_8007ACFD154A5EA6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2(C)CC2
|
5D4EF1439C5ABB6B_B5BB5EDE7EDD3AC8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C(F)(F)F
|
1C1636C17BAAF507_AC616E10A31F1E8D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CC2(C)C
|
7DB86FA7B3F0CC14_3DA129C6F6D8D0F9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CC(C)C)C=CC=C2
|
D2D936E84B115C45_E7ADFD42993BC2AD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)CCCC(C)NC2=C3C(=NC=C2)C=C(C=C3)Cl
|
1CE1DFDA41B2DE98_61808627DE275E0F_6031_UN
| 35 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC=C2)I
|
435B29C420427A69_8DA5E7B92A8237A9_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)Cl
|
293FD7A2A0F42654_0A4416E0358D20BE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=C2)Cl)C(F)(F)F
|
0BF24E9D2C288575_0614D9AAE43ADE1A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C)CC(F)(F)F
|
CB9FC9765473D448_9FD70FA898A4A107_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=NC4=C(C(=N2)C3=CC=CC=C3)C=C(Cl)C=C4
|
40EF109F59014177_131843C317A34837_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC=C2)I
|
435B29C420427A69_BF01D0378FA842F5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C[C@H]2CC(N)[C@H]2C3
|
9EFE05B55E82CAFC_DD74671C53CDCF79_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H]2Br
|
8145F0023DEB7C20_5F293D8395616285_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CCN)OC=N2
|
8B82A4293B737CAA_5A2E6D52E360664B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=C2)Br)Br
|
04D388839AA842C7_836414762A87320F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCC3(CC2)OCCO3
|
541866152D030064_2FF42667B5B9495A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(C)C)OC=N2
|
F4C038E4AD5EA987_1D7A5B360E6F187D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2CCC2
|
E19FE348EB7D961A_15E92121479896D3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC3CC2CCC([N+]2(C)C)C3)=O)C4=CC=CC=C4
|
F2D3EDA40159534C_EE308DE1809D6B85_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)C)COC2
|
F329C1A7C7346780_290DB9C979D156B4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCCC23
|
FD6509725394F755_BBEC4F596930785C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)N(C)C
|
2740426F7CC1EFDF_9E990E39F2074820_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]N=C2CC
|
3F0DD92F6C0CCA80_0B6A9C01F26F7D32_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2[N](CCNC2)N=C3
|
ED4B90C622F3BAB1_6F99A0FAC3EA2ED3_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C=C(N)C=C2)C(F)(F)F
|
D77795BFAE8828D1_C5C944569FE0D8BE_6031_UN
| 27 |
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