smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC(C)(C)OC2
|
8CA524EB87215300_5799B252387EFB43_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3OCCOC23
|
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CC=C(C#N)S3
|
723FD39A530B3567_1750EB4A3B2800D4_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(ON=C2OC)C
|
6BB5FECF9B15A0DF_94D7169C4AF26542_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC[C@@H](N)C2
|
A05F1B533634B028_EC2FB2B6CE6493BF_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCCCC#N
|
D605C17A5AD5F55D_67867024AF113110_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C4=NC3=C(C=CC=C3)O4
|
0A94297BDA089A29_555B763947D48CFC_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](C)N=C2)C(F)(F)F
|
BDC2124FD6BF6357_5FAF0B238CC0FA07_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3CCCC3
|
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| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC=C(C=C3)F
|
EB4E7DD2C0AF5735_80DDF674CEFE8CDF_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2C
|
82D780A8346BAA61_2AC3B4EFBC27B48E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC3=NC2=C(N)[NH]C=NC2=N3
|
EE8E6E58BA102C82_3CB4C08571F0611B_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(C2=C(C)N=CS2)C=C3
|
02FDAA38089BB7E2_F412659AD21EE341_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)F)(C)F
|
49ECBECC117B1F4E_01ECA64DFA37F0D6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)N
|
E60D3BFC28B5FB5F_1430B9EEDB858231_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCF
|
4E30D48FD71C05F5_77BDF8E6D846890C_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)(C(F)(F)F)C3
|
D1119F5E44F930BC_A476F8F589CC0F55_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC[S](C)(=N)=O
|
AFF4D5A3C576F3C6_6573217F8CC9F86F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCC2=CC=CC=C2
|
0D1C07C7C077EC12_02AFD599AAA5D637_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)(C)OC2
|
F8EB1DFF894AF62E_00D1ED7C8EFBCC5D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Br)I
|
06730E19B73CDADB_A0C24ECA367460A9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(F)(F)C23CC3
|
333F71B1BE71DE75_857848C4376C9279_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CN2C)(F)F
|
33513899B1C95F2B_EFBBF75B2A4745F5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCCN
|
CB46A1A89A25EF51_4C5B9B2242BEA5A1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@@H]2C[C@@H]2[C@@H](N)C3
|
E8A496EFE3F5B0D7_FB8FEDA631A79042_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C(=O)CC2=C(C=CC=C2)C3=O
|
76E6ABCDCCB99661_F88F7644C56AF787_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(Br)[NH]2
|
3D87FC47B8451681_B2CB68B066E0288C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CN=C2)Cl
|
533752A81C825054_2E5D0540555B4B3A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(=O)CCC#C
|
FC45257614950464_26059B56D60C160C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(OC)CN
|
D51E7A954886E83E_FE22229B22049702_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COCC3COCCN23
|
3E8D391609AFDFD6_50EBA7220523D35F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OC)C=N2)F
|
845D6BB74E41E0C5_53900E516E0A400B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)COCCN2
|
1F02E4C9F3F1D077_0A7299057B7817D1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)(C2CC2)C(F)(F)F
|
9699BC20C4E3ED36_7FEF8BE9CC9BD602_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)N(C)C
|
1BDEAF8A2C6B211C_AE7B8B1F5C60BFD4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC(C)C)C
|
E4448DAEF6F6E769_FCC6AFF149DC11DA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCC3=C2[NH]C4=C3C=C(C=C4)C5=CC=CC=C5
|
5B6EA95F018ADB33_FEC58074A9269C8E_6031_UN
| 35 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CNCC(O2)(C)C
|
256CF9040F6C8905_D4871BB90ADF195D_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OC)C=C2Cl)Cl
|
73C2C54459C5982B_5628F1F5E9D663C7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCC2(F)F
|
7433F8489A6C5711_E655AA881BB8D0FF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H]2CNCC2
|
F79CE60AF65E1AAF_7842755AEB100C34_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(COC[C@@H](C)N2C)CN
|
6437099781046FC1_4C7A863821CC78C1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CN(C2)C3CCC3
|
0D69F3F97A78A231_7598120A465FA88E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=N[N]2C=C3)C#N
|
24208D9368354470_F6E076F53C6B4F88_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](N)C3=C(C2)C=CC=C3
|
EEE9EB327F81C9F7_37F7F4A64198CAD9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NCC3(C2)CC3
|
D4D3D1C84B95FFC3_6C93432FA392CB0B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC(C)C)C=CC(=C2)Cl
|
55B59EE7D3A8C3AD_6C8029CACC16A121_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CO2
|
508E96E2E21EFD03_0B615EDA66AF962F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(=O)NC(=O)C3=C2NC(NC3=O)=O
|
D2B98A16B94D86E9_7747C19A61ADB579_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N2CCN(C)CC2)CCN
|
0BE0D3B7A775B432_C49FFC5E4E7145DF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCC3=C2C=C(C=C3)Br
|
0B97D92942F00DB6_9DD916E4558D1DE6_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN[C@@H]2C[C@H]2C
|
BA71EC0E1106A58F_677C7B6109CD0388_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CC=CC2
|
3067A7F898484545_7524CD0B4D64736E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC=N2)S3
|
877BE4ED656D4A46_CBCD8CA18A6B6009_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN4CC2=C(C=CC=C2)C3(CC3)C4
|
E910CB4795777222_54E0ED5F839DD7B2_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C]2(CN)C[C]3(C2)C[C](C3)(F)F
|
F4F75EB22C1C560B_EA51F0D6D3E87FC0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C(=O)CBr
|
F9606CD8E9B76F15_D884C3ECAE662664_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OCC)CNC2
|
080B5E69718E4AEC_9DC95FD7F644FCA4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C(F)(F)F
|
A8D845D5BBAC0F9B_E83F87BC26B0CEC9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C3CCNC3
|
21555D672E7D743C_ACEA923AEF0FA75F_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)NC3=CC=CC=C3
|
AC36E67C0ADF4AAC_4D11CB8A58D989E1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@@H](N2)C(F)(F)F
|
D30021BCCB763D79_46F50D46CA9A057C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC)NC
|
C27BBCEA8A9EA04F_F5484384268F0F5B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCC2(F)F
|
6F6E0AFA0B552BE2_1DD0DB5A21C406D7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2CNCC[N]2N=C3
|
ED4B90C622F3BAB1_5A94F1610C4FD402_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC=N2)C3CNC3
|
1B2D0AE566DDB4F4_A3629C5D6EC4986A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C2CCCNC2)F
|
17416F34A1A7C0EC_85D6CBAFC4F8C5BE_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCOC2
|
70AE9504FB4B4962_60C25505DA06FF65_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)CN
|
521CD7B3565DC7AC_483D2722AE48E0BF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C(C=C2)OCCN3
|
8ABE9259974C8200_DB50437A8EDAFD49_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCNC(=O)N2CCOCC2
|
23B9F161CDA912E5_55538749176B78F7_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(N=C2Cl)C3CC3)Cl
|
FD0A40F2F0FECD84_1572ABF5A5858B04_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCC(F)(F)C23
|
811680D54124FD31_FBD6483B213B9A73_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(C)(C2)CO3
|
AF539B409BB83C06_62156A7C78F70DDE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC3(C2)CCSCC3
|
9695020E075382DC_C1217E6AA7AF4E6D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCCCC)CC
|
D0CD1ADCA5D51201_17808414D00CF065_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCC23CN(C)C3
|
1473D29878C88B36_741352473F8AC553_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(C)(C)C(F)(F)F)C=C2
|
ACC7A9B2D8F6E3B7_3508F63B1630C2BA_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)NCCC2
|
E9EF8DDAB7F010FD_445C65B4827E5DB0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CCCCC2
|
3E4E1851A5EA67E7_DDCDBEFF3E2C1544_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CN2)C3=CC=CC=C3
|
49E6C76C90DE0861_6DF34AFA68FAA3CA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(=O)C2
|
C0CC8DEE9B288042_856CF218646B7E44_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)CN
|
5132135D62DB1125_82A67D73F3AE8A51_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)N=CC(=C2)N
|
5D9F2A138746C02B_4201B838985C1F77_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NC=C[NH]2
|
F233A0FC226B3FB3_C39B5BF052228CE6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCCCCCC2)O3
|
FFC30C078EDB0446_5C5BE6BB8C303761_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)N3CCCC3
|
E3E01D0F73D50C87_845EF1312CA78919_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@](CN)(C2)F
|
57016CE052079C9A_145D61E9FA38F5E4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(OCC)C=CC(=C2)C
|
B6493CB45351FBD1_09ED254B909171C7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CCCN2
|
E9EF8DDAB7F010FD_DB7E35024534E812_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
|
F1ACA78560623219_62BE67C548E7AD95_6031_UN
| 38 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)CN
|
7ED97FCA6FD81614_ACE02BC7E532B484_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C(OC)=O
|
5D23F6539CE5204D_068F8F8CC1F3F3B7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C=N2)N)C
|
ACC3D04723537F49_1CC841ECA602F7B5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)CF
|
220E36E163C8CBA5_8129E5743D8E6AF1_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CC2CC2)CC3
|
4D46D285505CCFB2_B2E858E33116AB0F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=CC=C2
|
D6060F2ED753CF03_6CF14F97899E5A6F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(SC)(C)C)N
|
0C337C209481FAFD_3BDDA720CC142627_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)COCC2=CC=CC=C2
|
0D9820E9EB14A86D_E8DD56BB644C050D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=CS2
|
6A0D3C6E53A81F9E_B45F0BC6308FF26C_6031_UN
| 21 |
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