smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3CCCCC3
|
FD88A52EA95279CA_CD7D72041AFC39EF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=CC=C2)F
|
370E644EAC535290_D16C41F36DCDC1BA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)F)C(F)(F)F)F
|
679DBE21D43C0525_6731361B89384A74_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NS2)C
|
829D214ECB989657_E56F3FE76B5C3D53_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=NC=C[N]2C)(F)F
|
39B17611302D3556_BC6B0D6E8EC2427A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCOCC2
|
F9864FABBAB599E2_75BD1AB1D8B7A546_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=O)NNC(=S)NC2=CC=CC=C2
|
4C2D456FAF3C8F35_A31DE59BEBB570F5_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC2=CC=CC=C2
|
648B758F4C29F855_FD6FE5AA7732C8BE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)(C)C
|
B46A6C58F89A641C_72BE886FDECF98ED_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)N=[N]#N
|
EC9F0C1A56D67208_FF90DF830688269B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(Br)S2
|
68D235C42D76C18D_5121AEB3E248B875_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCC)C(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
053FD10729ABB186_59195E876A55CE33_6031_UN
| 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCC(CC)CC2
|
9B75DD931ADE6724_AEBDD51AD57BFF11_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(N(C)C(=O)O2)C=C3
|
B0A20216763198E7_6DEB0FA5E52CC580_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(O2)C3=CC=C(C=C3)Br
|
B5448BAF9DD5BBA8_B7E86F3602C2BDE3_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)OCC2=CC=CC=C2
|
D27B2904163D553A_D4F0B7E34C0A244D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=N2)Br)C(F)(F)F
|
B296BDDC2CF9D17F_593E383907EA1225_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C(C=C2)C=C[NH]3
|
989A933CAFEA7FA3_678B3FD26D128E00_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CCC2
|
E51553DAF76D9DBB_264A0737BFAE8089_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C(C)(C)C
|
0E5E54058E3712A1_536E8F7B7A9A9ECE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=C(C=C2)N)OC
|
7ECB21E94A9211A4_9E2BCB0A530D2401_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)Cl)C(F)(F)F)Cl
|
DCC03B0E0E2B6464_9ABC506659D5E431_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(C2)CCNCC3
|
258232AD3990CF52_E86D19AED8BA6AA5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=N2)C(C)(C)C
|
1C5D201A4C0ACE69_D7F3FDECDF89DBD0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=C(C(=C2)F)F)F
|
8208B15B2C02C4F6_71EAF2530A1DC708_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(C)C2CCCCC2
|
CB246BF14AD1D00F_F713DA29AEDDB545_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(C)C(C)(C)C
|
C52EB698007A06DA_5BBFCABCDCDCC4EF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C(C)(C)C
|
B934FFB99E7087B6_58BA08D1C65E8E4D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)[S](=O)(=O)CC#C
|
ED244B69F4CDDEFB_1D7E7C390651188B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC(C)(C)OC2)N
|
9E202C8ADD738B22_58B2395BCC7C6559_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)C#N
|
26B59F9AEB63CEF6_B9A921618B31C028_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC(C)C
|
FAFD26053EE41AAB_0C9378CB91CFBDFD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CCOCC2
|
9024038AC11C7CDD_3587DE5B9F134DF9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCC23OCCO3
|
85E04DF25A8D8754_5D30290C086E53B7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC=C2)Br
|
99349E00860A53B9_409C1B6037A3BEF9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCCCCCCC
|
CAE7AFEBAAB48202_21C7F5A4E447B942_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C(C)(C)C
|
7C315F1A6FF10C93_52DB919BC0AD48EE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N2CCOCC2
|
FC0A884CC5C69BB5_8939092A71C74332_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(C)=C)C=C2
|
1EEE45C3FC9A070B_8678A38B34C3924B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=CC=C(C=C2)Br
|
FA43ADEADBA119E8_150F5073E492B801_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CC2)OCC#C
|
9486A15F4EB115DE_CF0366E124A4483B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=C(C(=C2F)F)C(F)(F)F)F)F
|
1CDEB92A93C78065_DDCDC29A2D49A898_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NCCOC2
|
E6024D659A9DD9C1_C41D4D65AA590558_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=C(C=C(C=C3)F)F
|
7A6A70077B7A741C_A8363C9DCA5BDBC1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(C=C(B2OC(C)(C)C(O2)(C)C)C=C3)N
|
744B96536D641685_02573F9CB5C2D439_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(C)CC2
|
0C69F3EC4262D741_A4B5D4E947AD5BA3_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=C(C(=C2F)F)Br)F)F
|
151365C11A9B0AA9_BF13DFB805BFD45D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C#C
|
EF0A4BC30EDD4C58_D61DB701AEB22229_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C2=NC=CS2
|
6A8C2D0414D47C0E_A43054A2D6C84B8D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCCCC2
|
3E090E141C75D8EC_58E4B5A719491E80_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2OCC
|
7235EE717ABBCA8F_D93863D6234B60EC_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)Cl)Br)Cl
|
C9BA6E444EF47B84_1973D81BF336DFAE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)[N]3C=CN=C3
|
A7F1622F376C68AB_F9B6FE6CC95CFA60_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)OCC2=O
|
8117EB8EAF380A3A_FE44E9D4451FEB66_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CC=C(C=C2)F
|
B79EDCA779C1A7FD_69892F50F4094B49_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)I)C(F)(F)F
|
1AD8ED0E8DB368AD_907D1C11936518D0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C[N]2C3=CC=CC=C3
|
85F3A6ED56619FD8_137A6CDD0A10AA6D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2C3=CC=CC=C3
|
2A70970DF48F05F1_A53F4EB061720FC7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CC2=CC=CC=C2
|
E7D2B98C68648941_815C49CDD745ACFE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)Br)Cl)Br
|
BC2B1514F4C9DD7E_ADACD79645AFD413_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CCCCC2
|
C0788EA78009C557_40C261BCB9D710E1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CCC)CCC
|
BE3F91F4581E4695_BBD0DF4C3C1E240F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=CC=C2)Br)C#N
|
6FD7636B2A2FA75E_78FA233A218E8059_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CN=CC=C2
|
892465846D643EEE_5B9CEFAF470C87D7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC3CC3
|
F42AB183C1787DC4_904388FF4CE3FCAE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(N)C=C2
|
11F3C52B07DB9D47_029F71374AF1BE36_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C#CC)C=C2
|
226F5D095465497D_442A4CA01CFF67FB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)B3OC(C)(C)C(O3)(C)C)N
|
56E1D8231A67D727_92D1F976941F0611_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CC2)C#N
|
0DC3D0AA81698B07_4E0577603379DF69_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=CC=C2)Br
|
D406BE2A399A1797_EBAB990DF0DAA24C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)N3CCCCC3)F
|
3781F9B9249E871C_359E3DD7067475C6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SC)S2
|
D05122E960C96A31_374681EA6FA3A450_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)F)[N]3C=NC=N3
|
EE2EB42F1F234778_ADE8864C844CA8F5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C#CC(F)(F)F
|
153F221D98A84C02_538127383DB45322_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](C2=CC(=C(C=C2)F)C)N=N3
|
2D6352EBB4B93E09_6ADEABD029381CC6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C)C=C2)Cl
|
E34E82AAF872D9A7_2C54F1045575FEA6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2=C(C=CC=C2)C3
|
2D0745910C2D5A46_ABC4F724CEF26F1C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2CC(F)F
|
410CBE52099935CC_89393D44D525B133_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(N)C2=CC=C(C=C2)Br
|
D00F23B9DCF6EB6D_9932EAF1C3FDB513_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=C(C=CC=C2)C3
|
6841F7888F7A3274_76E5423E29326EA6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCCC2
|
509761F88FAD0B07_2EFBD9AE90CAEC01_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCN2CCC3
|
FE92BC067A2F112B_BA2431B58C9B4E0C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3CCCC[N]23
|
46AB41D3CFA4020B_C08D4DE481C7EEB7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C3=CC=CC=C3
|
A1D8982F1114552A_44EC3479AB91CB3C_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3OCCN(C2=CC=CC(=C2)N)C3
|
CC9D6BFAAE9928BC_D13B9B9258AC2E3E_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C(F)(F)F
|
4286AA1403888B94_CA78B19436794630_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Cl)I
|
92761015386A1503_7CEA30FF5D703EF5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(C)(C)C)S2
|
E5EB85276BDFE8C9_6195B1128E5C4F82_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCNCC2
|
AD47C8F544AEA741_1E2A605F75007C7F_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(C)(C)C)C=C2
|
D7194734BF66992D_55F2A77F844B26E2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CS2)Cl
|
2C1D71CE9B654AD8_BFDC18D7460657BD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](N=N2)C3=CC=C(C=C3)F
|
37BAA382DB75B673_064C679F2EAC23D5_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=CC(=C(C=C2)N)C
|
58EE2622BE034D45_74E5EB270E4729D9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)N3CCOCC3
|
A23A54BB745D3DA2_CBE4AE54A01CF3CE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)Br
|
378F7D7DB04EEC5A_B9D12C0C5F8B5EF5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)N
|
4953A98DE44BA202_761308DE39D64E9F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCNC
|
4AADF0CC9FA82648_4DE11FD3A509556A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC[C@@H]2C(O)=O
|
851BA5C3685D0035_9C05C067C89E486A_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCOC2
|
AFBF88B7AC38ECEA_C3BEF776B797C725_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CN=C2
|
5ABEAF3AF74A051F_D8581B14BEEB34EF_6031_UN
| 20 |
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