smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C([S](C)(=O)=O)N=C2
|
F1E62B3128C523D0_0229B4CDB3901C42_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CN(C2CC2)C(=O)C3
|
CA2A80FC3A7C9369_8BE969EE82CD1C43_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCI
|
3F446ED56DE74084_D410A77A5E66CFF0_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2CNCC3
|
2E69CB572E5BD47F_65716239E99A2109_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2OCCN(CC)C2
|
4085119CC4239BBF_E7F1305213C35FCD_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)COC2
|
B2D2F4B601C62219_826BBFDC6DF50CB7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)N=C2Cl)Br
|
BEAC2BC31907BE49_B9A55974B5648230_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC4=CC=C(C[N]2C=CC3=C2C=C(N)C=C3)C=C4
|
EB47A0BF20133CCB_D835BBCCA7DB9981_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCCCC2
|
2BF2B9E6E65F14E7_AA4D2D0387F90DD2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=C(C=C2)Cl)F
|
3FC00A3BF38DEF9F_88CD2CB09158091B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)NCC2=CC=CC=C2
|
1BED3EEB1A659A04_9C789452E656D7FD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3CC3
|
ED127577786B2622_D7CDB9562191E595_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(C2)(C)C
|
FD9651C2179D377A_29B5ADF7E58E9AE8_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N(CC)CC)C
|
8B2A36C2C657834E_FA2B5B7FCC57A0B8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC[C@@H](C(C)=C)CC2
|
85F3A9C8773A194F_F738AAB1BA966ABB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC=C2Br
|
023FD53B704CCB89_57387B61DF22F1C9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OC(C)C)C=C2)Cl
|
0194303BED3471C3_7CCA317108ED1851_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]2C[C](=[CH2])C2
|
5543ED9B93A50E55_5046DE8E3B985912_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC2COC3
|
27753CB2A788FFA0_87E048CB07F1AC83_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CC[S](=O)(=O)C2
|
9121A69F2C2347B2_E77638B32D92065C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCC(N(C)C)CC2
|
7DDAF6588A21A524_E1B2FD3F0AD32D4C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)CC3=CC=CC=C3
|
F52E6DC9FC3B3EE8_6A6A6A0304272249_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3C(C2)C3(F)F
|
15967816E24FFAF5_9409A8F62C101108_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(CCNC2)CCC3
|
3AB9C0635F6512E4_4ACABCC7A1E35B4E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@H](N)CC2
|
FD87DC4B9C25382D_E11264898AE2ACBB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(NC)CC2
|
294CA6C5DBB84B12_C0503B02246EA688_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)CC
|
CB2DEBD11EA1FCA0_8ADA7417BD0028CB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COCCN2CC3=CC=CC=C3
|
E2A1A117E78E94C7_8EFD5828FCD7039F_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(N)C=CN=C2
|
DF77D49ABC9027BE_DDA18B011E3F3291_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)C=C2
|
5CC8DCF721FF4118_ACAED9B7FBFFEFD0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C=C
|
D24D34551C5B0495_84FE538B627D054A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2
|
FF3DEC3999E8610C_1743711EFA261499_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)CBr
|
33EF87F4A97ED11F_3B06AE25C2FA4C76_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=C[NH]C3=C2C=CC=C3
|
C7D34ADD0A3316A2_A14A3013ABE5B9A1_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC(F)(F)F
|
E7C54335DD106814_5B287F9CC9BD2347_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)OC=CC2=S
|
968D5B04CE901E7B_BDAD5377EA79E650_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=CC)C
|
4F4F871AAD4FCA8F_6FB4E665BDCD26C8_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCOC2
|
BA6DC8B7EFDA3FA5_460A96E6826D8A02_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)O2)C
|
E11AF1D344716AD3_72DA66538EC3265B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(C(C)C)OCCO2
|
BDC453FF5577ED4E_6EED513D6C403784_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)(C2=CC=CC=C2)C(F)(F)F
|
29C6159082A19FFE_B4F63D07A03524FA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)Cl
|
3B30157D58A42C72_F9EBF410E84677DA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(N)C=C2
|
DC57E1E85339D3CD_AB430E82274B6475_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)N3CCN(CC3)C4=NC=CC=N4)F
|
A59B6FE3C18033DA_C7075FF8822AAE7D_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCC2=C(C)C(C(=C(OC)C2=O)OC)=O
|
29837D9DBC4DC6D7_9ED9688E36AEA5E9_6031_UN
| 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3C=CC(=N[N]23)Cl
|
9DC9D83057F30805_9AFA8CB2B42622D5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CNC2(CCC2)C3
|
5136686EBD6B9470_72F74CA47FE1AACC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=N2)[N]3N=C(C)C=C3C)C
|
6CCE7565A60F1DA8_5A2716BF75B65BF7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)Cl
|
E390133E08329826_5397EB04517E30E3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=C(N)C=CC=N2)CC3
|
58D5BA3FE26C2AAD_7A0B5C782AA053C6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(C)C2
|
C6BAB0724ACEB5B3_1023374FFC6A929A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2CCCCC2=C3
|
A6969ED341305D59_86F806F3F3B88D96_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(CC2)=O
|
CDD149FD7971B329_514E5BC09EA7275E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)C(F)(F)F)O3
|
6203B6B87BE114A7_232E1ABC04C88F3A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)N(C2)CC3=CC=CC=C3
|
264691FB190837DC_DA64700A06D4F0E7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)F
|
928FCA8BD0BBCB9A_482D2F3535FB4C20_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CC3=C(CN)C=CC=C3
|
E118120DBE248226_7DCD0CBEF8DBF5B3_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(OC)C=C2)F)C
|
87703561DC7DA152_CB852553316AB99F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCNCC2(C)C
|
F2759CA02DC2B969_08BFFCA8343090E6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCNC2
|
31FC0DD5B9D8B59E_D3EB868BD432C375_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2OCCNC2
|
2CD54DDF83F708FD_38B0CB13205F7B27_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCNCC2
|
2C6808C3D325CAAE_FB154AA9CBD54B34_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NCC[C@@H](C(C)(C)C)C2
|
C54017A2D38D8AC2_3D4D608E077CAC92_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=C(C=C2Cl)Cl)Cl
|
CDEAEB1008B3262A_27A6EE2B4DA1F72B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=NC=C(C=C3)C(F)(F)F
|
34501383EDE1B702_ED4198482F15D173_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(F)(F)C(F)(F)F
|
5118503852D0EA12_FDDB7D4706411ED2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(C2=NN=C(C)C=C2)C=C3
|
12CB590A187F627F_AD6886096F817024_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(CCC)C)N
|
BB5BCC9F16D618FF_64A45CB63D21EAD8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(S2)C3CC3
|
F1EE2F98E11560E3_DEA10BB6B7ABC67F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C(=CC=C2)Cl
|
B2280B7DFD369752_82C678C378B586A7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCC3(N2C)CCC3)CN
|
DB914955B416DE27_4F9AD97C482BDA63_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCNCC2
|
2C6808C3D325CAAE_88DEA513E995E30B_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CCCC2
|
86CF7A15CE600653_6E4C27502B0F0DF5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)[N](N=C2)C
|
0175E0E2BCE10BDA_FD53F91D2B11A32A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(C)C=C2
|
5105CCCEB718DB47_2799D1D80E23B5C2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)C)CC2
|
C69397350CB293A1_E9DF29F9738EB6C7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)(OC)C2=CC=NC=C2
|
94BCBDC144B07794_53D4C7761C5A8F48_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3=CC(=CC=C3)C(F)(F)F
|
E794941DAFAA6D72_CCBCD9BF4D6A5854_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=CC=CC=C3
|
CB74FE46DD59714D_DB69E59D1AB1D0E2_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=C[N]2N=C(C)C(=C2N=C3)C
|
363C368EC2142E2A_736EDAB13724E981_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC=C(C=C2)Cl
|
CC512F742420EEDC_077B7DAB1E012E2D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCC)(C)N
|
7BB1329407F0E4D3_8779A9FA454F2894_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)OC(F)F
|
137EF1D56BDE1ABF_FE8BCCDC59BDFEE6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(=O)O2
|
CF5A891EB4B0C554_7A05463ACC59F807_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=C2)Cl)Cl
|
BB022945933C9DDF_D8AE1DE154DF2F01_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3[C@@H]2C[C@@H](C2(C)C)CC3
|
8FB13B9A27A136C9_238E4B59023D20FD_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)COC
|
820C557D84867D02_2982FA54CF290975_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC(=C2)C)C(F)(F)F
|
0B9DCE20CD946931_78F3FE4A8F08388E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(C)COC[C@H]3CCCN23
|
1A1E213BCF39A2F5_7BCCF28BB3E7179F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCC)CC#C
|
E1E1EE25645EF53F_7DDDFF6B9CC1ECE5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(N)C2CC2)(F)F
|
A8C3160E9990A9CA_14295F0C534B5004_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CN2)=C
|
D280C458741CC62B_624C51637A596940_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CI)OC2
|
69A23821BC75B702_0221A50FE02EC8F0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CC2)C#C
|
BDB736F3837C667D_96036EE71D823611_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC(=N)N
|
821B5B72DD2628B0_EBA2CB21DC4DBF1B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)C[S](CC2)(=O)=O
|
E2BC6B12A6D984AC_26B6D5F04163B668_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)C2(CCCCC2)C#C
|
23754BC4CCB9B24B_1C5E5599219FCF89_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCCC)CCCCC2
|
D82DDEF32823C794_B3D555EC7352530F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(C)(CC2)CO3
|
B0D897D974D53C26_D3C29FDC072E5937_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(F)(F)C2)C3=CC=CC=C3
|
6E579ACA0C085CD5_CD0B5417459C5F0A_6031_UN
| 26 |
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