smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C#C
|
368BEC8004F1DADC_FB77E82F204011B6_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCC3CC23
|
472BCF88B1CBE3E4_8A6C1567AB7B31A9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCC2=CC=CC=C2
|
CC3740B03F76E7EE_6B28D76809A6FE9F_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC=CC(=C3)OC
|
D5A8B1CF2F4725D3_91CE2F7C8A9A0CEB_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(NCC2)CC3
|
DC33D76E495A9C5C_0289DB65FE38FA17_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(C2)OCCO3
|
7A2C7D7D5B398DD1_71DE2138C4DCDA89_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(C=C2)F
|
5440FD7E73372B50_9035D7196793DE34_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CC=CCO2
|
0674080CCF41E60C_597BC674C534B658_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)F)N
|
8D7614B4D28E3173_D89C1337318A5EB4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)N2CCCCCC2
|
2F3EEE69EA90F305_AA34AD2E26000764_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CO2
|
4EE634D785E1376D_C7003FED4E526487_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)C(F)(F)F
|
C8D83DD53F5064C9_DD2F5383BC6B94F0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCNC2
|
2DFAA7BBFA0DB492_8E9F50AD65BA3B69_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCC(C)(C)N2)C
|
C417EC30D1CE5995_FCF386F532949CA7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)NC3
|
6276B6710E9FD428_C33194ED7328599A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=NN=C[N]2C3
|
6C80BDD52C3518C3_8ED08417F88AC722_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CNC3=C2C=CC=C3
|
0CFFABF87655D4CD_EAD5F77425399CA2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=NC=C(C=C3)Cl
|
7431F3B854E84F82_F4D2B5B79691CC02_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=C(C=CC=C2)CC3
|
B8DF45BBD6E5FD5E_1F0BA23C93C29340_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCC2(F)F
|
1F00CEE1EE8F373E_B95AEF7430480CA3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(Br)CCC2
|
4E6F6F6B7ED24FB7_6DADAD1399C14944_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)F
|
8A2F15A8AA128FBC_757CBD364061D927_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3CCC3
|
0B557104C2B40DAC_B18C20C9468E2F9E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C=C
|
E6C862090A0D4793_6E23D3CBA100EBFC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(=O)N2CCCC2
|
BBAB67CE67B524E6_E1FAEA7A427F00C5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCF
|
7A351633A03ED412_F99120984CBA0A16_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCNCC2
|
7F366990E0D21FC4_BA28166148DD7F27_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC(=N2)C3CC3)Br
|
9E6018969FC36E6F_31B13F6147DBD666_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C2=CC=C(N)C=C2)CC3
|
50D760D6B2F95986_08E744D95A219585_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC3(C2)CCOCC3
|
2B46408CF21DBFD8_22F799983DABFB67_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC(=O)N2CCOCC2
|
FC2FE765C7DDBB20_5B43DEB297CC8CFB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC=CC2
|
C667C6F74F35BCFA_00AA790BFE576E29_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)OC(F)F
|
D290E986804CEA1E_2E6D88CB64720757_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CN)F
|
01BE0EC798A1E508_6E2B667C81E67F66_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3=C(C=CC=C3)C(F)(F)F
|
9B179BCD4B26D9D3_F8078EB7BD9CB0AA_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3=CC=C(C=C3)C(F)(F)F
|
77B040AA857EEA27_787D8F3365014039_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(OC)(C2)OC)CN
|
7597C36F2AC33E16_FAE6EDE25F584411_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C3CO3
|
38D79CA3A9B95C7B_CB7AE70798CC2529_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCl)CN(C2)C3CC3
|
595684F702C9C836_9F61C06212A2B9C9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C)(C2)OCC3
|
2D28B9CF7BCEB259_AB407767325835B4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C(OC)=O)C=N2)C
|
5DB526869E44A2BA_D99BB5EA565C80BD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)SCCC#C
|
ED5CD32F63994FA6_823BA4ADB8B15D10_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)N3CCOCC3
|
785BDF96E05F2402_BAB8CC5489509463_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)N2CCCCC2
|
E33303981B57DAA2_F830252A086EEBB7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2CCNCC2
|
97B2B37C516FB103_4B0472ECCB43EF1A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=CC(=C(OC)C=C2C=C3)OC
|
F9AA2122081E11A2_15AACF56E9E670C8_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NSC=C2Br
|
8DAC2C87B63162A4_5AE5264367D6EDEE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)(F)F)N
|
69C18F11AA98623F_F6C0FB51E7A36B4C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(OC)=O)C=C2C
|
98C855B7A9ACF8E0_FF16C7B245C04A7A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CNCC2(CCC2)O3
|
473EF94CDC6D2C6A_B295181926E80B7D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN=[N]#N)COC2
|
8C02A73EB45725B2_52A2235698F2E7AC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)N2CCCC2
|
CCB6247E5C23649D_15F9F514BCC4504D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)Br)OCC(F)(F)F
|
0FD7868258E6C5E3_C1DBCC99AC073DB7_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CSC)S
|
AD841647F0BD6C01_FD2C7A562BC057C5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C(C)(C)C
|
65431EB7F2C98F63_20391815394D03B7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=CC(=C2)Cl)Cl
|
C5673473D69A947A_C98B90FDCD457DBF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CNC2)CN
|
1FB303CB31A84501_F2C7CEF41DA8CEF3_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCCl
|
3B4929DB6800ACE6_24FC69E9D9280B69_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCCO2
|
1F2CDAB1E3818A63_DB8797CFC85A251F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CCCCCC2
|
7D7240C6D797455A_A6EE51B30FFE1116_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)OC(F)(F)C(F)(F)F
|
A24B6192EEA877F2_112F2DC396FFEAD3_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23[C@](C)(C2)CNC3
|
3F3D758741761E29_B4FA41DB5AAB281F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(F)(F)F)C2=CC=CC=C2
|
FF27A4622BD167C5_7EBBA7F8578242A6_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C]2(NC)C[C]3(C2)C[CH2]C3
|
177B82DD2F3A6274_F497C1727429D8C4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CCCC[C@H]2[C@@H]3N
|
735B7306EA0413D3_CEEACB1D5C8E79AA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC(=O)C2
|
E78861836C3B65DA_EC4DCEE1D062B62A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)N=C2
|
3BDAEA6180EC8277_93565BCE1B44050A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COC(=O)C2
|
B815E76AED2D12D5_B6182008A18D3CDD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H]2C(OC)=O
|
BDA4F1586A12950F_A709D718E059D74C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC2
|
DEC02A43724B314D_2F46812F57FC8C82_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2[S](=O)(=O)F
|
DE0A227557104720_19793623FDB431A8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)CCCN3
|
5C86751B1ABFC3E2_AA3013E321537548_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC=C
|
60CA9E8533C8EE47_F758D7CAF24D87CD_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=NC=C(C=C3)C#N
|
0A4C15772C421F7D_E0D81F92BCF12532_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2CCNC2=CC=C3
|
37DDCC6BE8DAD970_9448B11CC2FF3862_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C([N]2C)[N](=O)=O
|
F0D52BAC0B5764E8_7DB6CBA52C3A4FAA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@](CN)(C2)F
|
74C78178AF6B5AB3_2846F113C32D4030_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CN)C2=CC=NC=C2
|
08A6EBEE2404914A_D185661549014EBC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC(C)(C2)C
|
B308CBC12CD3CBC9_68B907D5FAF18AAC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(Br)SC(=N2)CC
|
C11C51F6B4AD738F_AB28E357C95990C8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2N
|
5CD188EA5FA57870_2AA404E67B79DB2B_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H](C)F
|
9835D7F0FDB353FC_1A5965179B3E1A5D_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OC(=O)C=C
|
EE582678C5F1F019_422DCD2A0CB095E1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC(=N2)C)Br
|
11EA2A79F72D54C3_9A7BC63728C98FDB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(C)C2
|
C21B5FDBAFEAD8C8_EFFFBA7CD8BD6FBA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CCC=C(CCC=C(C)C)C)C
|
C4FC2DA3B7F749DD_42879F3F293B36CA_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(CCNC2)CCC3
|
3AB9C0635F6512E4_EEE8E2BF89D7FEB6_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CC3
|
4877B96E1C9D9221_323040786AEC6636_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)C2)N
|
423A3942EB6B4B04_0169E98A2F1D4E3C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)[S](C)(=N)=O
|
B18EEAE96AB4F237_59B915A2AE4DFE85_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC=CC=C3
|
B13B0D64F493A164_49CCC01CC17F1F01_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)OC3
|
E9498C35EEF8354F_2A19E16061080F7E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@@H](C)O2
|
2E1FA9077011018F_CE9551168682F245_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN(C)C)(F)F
|
2496AAAF24D2D807_FD180E98C8ED69F0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C(=N[NH]2)C3=CC=CC=C3
|
7ED3095F5973192E_A6CF916EEDB83509_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC)N=CC=C2
|
52E7CF94A1C6A30D_F3BAE91F86A031D5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C3CO3
|
945CB9B379979BE4_13B9190EC917D9AB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2CCNC[C@@H]2C=C
|
FBC0CEC620CEB479_894214D55B7B19EF_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNC2)N
|
1EBF7C8B0029E47E_A569E252AB65FAD1_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]([C@@H](C)N)N
|
65944BF17007544F_5E76960BF0767DB7_6031_DP
| 19 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.