smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=N2)F)Br
|
AB773C19AF6C27CE_B7939720315F4FF6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CS2)Br
|
F9CCFF2E93E33C86_7E5A7869684C94F4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2)F
|
2CB402F51246CE19_0CC9E1FE7738F5C7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=CC=C(C=C2)[N](=O)=O
|
5CFB38FFDF668B31_FA98667AD3E7BB35_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC=CCC2C
|
90BA965E056D7563_2BA3982ED3ECBAC9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C#N
|
50C4211CC3F84FF6_4872D723F15EA39C_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N
|
A391F9772733C60B_C84409EF9204FE70_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)CC2=CC=CC=C2
|
1FC3C8DB4B7E5E36_C5FEF5201902413B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2OCCC2=CC(=C3)Cl
|
DD6358B3032C4735_DAAA04378119C2FE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=C(C(C)(C)C)C=C2
|
82F4F0D109591E14_80E12D51331375D3_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C#N
|
66BC54EB64FB437F_3FF35FD9B323C2A3_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC#C
|
E1691A5010648FF6_78BC68DA3691F91E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(OCCN2C)C=C3
|
DF01195094E187C3_E7CE1F2E6869B926_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)F)OC
|
679EF0849767315E_F1F121F2EDA2E568_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=C(C=C2)F)F)F
|
78258FAC73AEDE05_6EE638AE3EE7660E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2C3=NC=NC=C3
|
D7980A87E74DA33F_0048F04A0F67EDEB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC)CCN(CC2=CC=CC=C2)CC3
|
61D6C8D520AEA7AE_B2465C8DE8CA184E_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCCC)C=CC(=C2)Br
|
BE248819EC87973C_2F05CA06CBB1A768_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SC(C)C)C=C2
|
0D4AE8123D7F9030_97F87554BBA092F2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCOCC2
|
59DF9E0C94F8EEE8_7443D0A09BCA1353_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(N)C=C(C=C2)[N](=O)=O
|
CADFDBAAEB97586D_74F5EBFD0296E4D2_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3(CC2)OCCO3
|
673A8F1E8B1741CA_40131B974926AEEA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C)C=C2
|
42B70720E22E73BA_21A33B2CA1F4F85D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#CC
|
CC9F2DE8C2DFEB95_7EF8E9FF8D7F6500_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCOC3=C2C=CC=C3
|
D01F502B1CCFD914_9E3917D11A024956_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C2=CC=C(N)C=C2)(=O)=O
|
84D7637EACD7EEC5_FC3D2AC5AC4357C5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C=C2
|
F1CD6FF4E8C5F599_555F6F3DFAB49F53_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C3=NC=CC=C3
|
38136C14339FA96A_E60D6AB43E791520_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(O)=O)C=C2
|
9945765D0AFCD9D7_794C7CF81E02B015_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC#N
|
6792E2F27C917D46_B4B11580C947FB26_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(CN)N2
|
7C6BACDFBCDCD3F4_1B7ECF9B7B4DCD60_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC2
|
02AF9E1A16C08FF5_973A427F7775C6DC_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CC(=C2)N
|
736B80CD1B7C38A9_1C524D2D357ECBEE_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC(=C(C)C=C2)C
|
03061446A77671D1_CE5036AA7697B6F9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C[N]2C)Br
|
ACEBBE5966B900A5_C326B1ED1A325852_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CC)[NH]2
|
8D238F2435A75C06_CBC82069E6AC3C51_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(Br)S2
|
495ED16A2ABFB9B4_EF95AF9CE37A5371_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(Cl)S2
|
D1115375340B4260_BCC9BF8BD7986621_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)N(C)C
|
A9865C7DC871F22F_925E4E768FD314A6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC#CC
|
446CEFB3802EA946_DDB12CB6B3F882CF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C(C)NC2=NC=N[N]2C3=O
|
46F2346700D26E7E_92DCF69644C61783_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2C3=NC=NC(=C3)Cl
|
C670DF82A10A529D_588821D530CEBCFF_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](C)N=C2C(F)(F)F)Cl
|
025D11EEBC7D443E_E9AB0A8C11167F62_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCN2CC3=CC=CC=C3
|
345036BED4CE2258_453907ED79E21EF9_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(OC)=O)N
|
85E96A12D00DD94A_A5D267026882417A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCC2
|
6054BD2AC0D570EB_E4ED92B5DB3A8F1E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCN3C(=O)C2=C(C=CC=C2)C3=O
|
28FD5D67A4EAF106_EC9973DE12C60152_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)C)Cl
|
312DF79AC42B01C9_C69DBBEEB1839185_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCN(C(OCC)=O)CC2
|
5CA9C901B6B13A57_7BF0067A96BDEE89_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCNCC2
|
CD828022E1A07E04_F32322007E04A36B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC3=C(N=C2)C=CS3
|
ED5081C8D3354F99_AC3DB1A22C6DEFA4_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CC(=C2)C
|
653A124AEEDA9C68_2677B1594227847D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(C)C)OCC2
|
30B2AA192A01DB0E_F351E6FC3C2DC98D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(C)C=N2
|
C6C6D334A104F307_9D5B0775A352E87E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=C(OC)C=C(C=C2)C#N
|
AAB25A949C83264D_174C66C2033C95DC_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC=CC=C2
|
80F2572A0B9D4AF5_6EFEF7DA63E8DB10_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C(F)(F)F
|
7B33DB57DB515DF2_1384F98C17D54896_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)(F)F
|
3AF7E25CF63D430C_E57B16ABBB572B54_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCN
|
5B1B08408974D581_E607A244D5E67F61_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NN=C(C2CC2)[N]3C4CC4
|
37ED6B01978796C3_EFD37755336847F9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC)NCC2=CC=CC=C2
|
5FCEAC3AAC8CD3AE_57353CD3AD108043_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C)C=C(C=C2)N
|
3B05042C2F371FE7_2EEB99C32F871838_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCNCC2
|
491B784FA03E2BCC_57CD16A5DB1F198C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C=CC=C2)Br
|
6BB00E084E164BBD_ADA5673BD965CF00_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NC=C2)Cl
|
04A2F49F52E29421_3A1E21A20847A759_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=C(C=C2)CC#N
|
F16BB8BE7DE60BDD_BB683F3D1E7936EC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CSC=C2
|
DD7D4477F91036D7_F4C9D0F84227D570_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)S
|
2FDEED0531EA0076_A3629B21882E628A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3=C(C=CC=C3F)F
|
AC25CCCE6B78E592_814F1EECAC9AB281_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CC=C(C)C
|
CB4FC41EE5049500_25E785C88A9F6B0E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Cl)Cl
|
31D1E9559EBD51DD_6755125C77D4DE41_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(C)C)S2
|
07E1107E06D554D1_553D7D05D4D4587A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC2
|
B5F465CCA77AE1BE_D5DCEA61CC72C8FF_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CN=C2
|
7A40DF216F3B818A_CE95893C64A04E2F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=N2)C(F)(F)F
|
812D8B9FBE659A4B_42930CCB8A76F8A9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC3=C2C=CC=C3
|
6338C2420FD50A51_56833B0491CF962B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SC(N(C)C)=O)C=C2
|
F30FCF8200A4D917_51398F9E980F8B8B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(N)CC2=CC=CC=C2
|
DAC762DC523BBEAF_9A5E481BF9E2FCE3_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=CC(=C(C=C3)Cl)Cl
|
CF43BFEF6A0CFE85_4C022D364E8662D9_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCO2
|
01E5E5E2E69B0F26_7AEAFB0A6BDC3139_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)C
|
27F9C8A7717C8BA9_F7952394CF55B648_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSCC2=CC=CC=C2
|
56D36F960C6655E4_4C73546C3D23F853_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C=C2)[N](=O)=O
|
B401B26C3BE2493B_935C92E9B849B3DB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCNCC2
|
BFD892582031BD4F_79EA25915D68C715_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)N(C)C
|
47FFC8986EB67AE1_719CA23D11A11E8F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC
|
A771E17E22564E72_7FB2034A893BFEB6_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(N)C=NC=C2
|
0301B4E26505A030_4EC5195D45DF6743_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)CN
|
1C5D3D9143DC5A8E_296C18074E0FCCCB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)COC3=C(C=CC=C3)F
|
A02E4C75A0ABD765_50C001E16D6AD9D4_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OCO3
|
B861A4003804DA14_684D4E69882F3C6D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(N)C=C2)Cl
|
C252B9B878CE689F_03CA258A523C02D8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C[NH]2
|
98A8D03486787DA5_CB109A20D1F0497F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C3=CC=CC=C3
|
9E1B3B93764AB86C_4915EF931F5CDB76_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CC=N2
|
C665DEEF71DA6D02_1FCC3E29054D1C5C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=COC=C2
|
B35D6FD8E65177D3_B7FE9588216CD3A6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C(F)(F)C(F)(F)F
|
15F10872F119E038_79669847EB6264E1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC(=C(C=C2)Cl)Cl
|
FC2116313B87DFCC_8607E0CB56B5077B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](=CC=C2)=O
|
011BC7479B133B3F_2F4EE89068F64994_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC3=C(C=C2)OCC3
|
63D9D086D1D9B989_35B97DEC3488F152_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC(=C2C=CC=CC2=C3)OC
|
02C2378D513BD7DF_392A11C503761B0E_6031_UN
| 26 |
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