smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCCN3CC2(COC2)C3
|
A117575BA1D59030_9874F80A8E19A53C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C(C)C)C2
|
18E06CDEF5F40158_49EFB490C00ABA06_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)N3CCOCC3
|
5BF6227E70921FE1_8E74266A1214462B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC(=C(S2)C)C
|
4AE6FB65111D458F_1C18255BF096FE58_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(SC)N=C2)Cl
|
0203805A49707479_5E4E33674A7EABB7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=CC(=N2)C
|
35DAA8151124E4DA_9D23458AF8B0E442_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3COC2=C(C=C(C=C2)[N](=O)=O)O3
|
DE829C09D1F18D61_F26134D9166A3812_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2=CC=CC=C2)CCCCC3
|
4AA7E1EC71B4BF23_833A0501E467BC07_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=CC=C(OC)C=C2)C3
|
11BFF75D390629E3_D56FF39D286B483D_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2CC2C3
|
E674973DA38F78AC_0F5104EDE4C59EB8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CN3CCOCC3
|
6CF3269FD468C878_B96FD9B2DAC87A1F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCOC2
|
425B11F8E7CBDD59_C1DF2C1F97F3EE11_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)N=[N]#N)F
|
52856DFB66D7128D_45F98819EB2E34D4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)[N+](=CS2)CC3=C(N=C(N=C3)C)N
|
75F4BCA28B1F61E9_FCCBDB9519ED516B_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCC2
|
EEDF9C142D68BAE9_A881B753B2BE577C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=C2NCC3
|
3547E52579F0C148_1671D1C6C7B59CBD_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2=CC=CC=C2)CC=CC3
|
52461873347B806E_66509A1BD606B19F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C(C)C)N)CC=CC2
|
601C75315FC613CF_1E95F76C9CE7DFC0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC(F)(F)F
|
736FEBBD7A5C9231_99B2DD6858A516AF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C=C(N)C=CC2=O
|
E982ABC8246D85C9_121421AF1A96AC6C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC(F)F
|
EFD4D5D2784E5BAC_8B01DC49C4CA30AF_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(SC)N=C2Cl)Cl
|
2207E9B97136A93D_A690FB6EA25D9FC3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CCC2
|
D45C8E260D84941B_465604B5A4D94D1F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=N[N](C(=C2C(OC)=O)N)C
|
42D156C4B580E2C8_A61DF5BC189AADF0_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC2(F)Cl
|
E653D53C901C297B_C4D8F744665BD85D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2=CC=C(N)C=C2
|
33C2094411C4299D_057A88714AC0003C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(C)(C)C)N=C[NH]2
|
9A531278E3FBF333_EF16745F230956EE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NS2)OC
|
B27823B3518A971C_60834A1B8AC63C88_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2=NC=CC=C2
|
6DA12115AC0EDB82_D05FFD9FFA40CD14_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)CC(F)F
|
E79B67ED7044185A_B5DF50B2C4001DDD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=C(C=C2)F)C(F)(F)F
|
C2DD2458750959C8_E81FEFAD26D83763_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)OCC3=C(C=C(C=C3)F)F
|
9C76800BA1B6DEA9_13EFB2A01D6E892D_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)C3=NC=CC=C3
|
42B63E79C3B615AC_16F77E8CB63ACCD1_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)[N](N=N2)CC3=CC=CC=C3
|
3673BD3C1CA4C66B_42AF1AD5219A8E69_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC2F
|
6F9831BD55E4AE66_1A9AD2DBCEA784F7_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C([S](C)(=O)=O)S2
|
DF9BADC2E70E28FD_ECB3A3328A444646_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2CCOCC2)CCC3
|
C392135C084D81DB_AE257B667DB7694A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC(=C2)F)[NH]3
|
E7BD8A7C2B23FF79_BA7FF52A41F6F65C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=C(C=C2)F)F
|
73ADE0B7F3577990_166E9807138686EF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3CCC2=C(C=CC=C2)N3
|
850942ABFABF1178_A123FADE974D9711_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([NH]2)C3=NC=CC=C3
|
1B644CBE956D857C_35B0CC4E4250E20F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]5C=C[C@H]([N]2C=NC3=C2N=C(N)N=C3NC4CC4)C5
|
81C3A0BFC88D8940_362942AF8086C984_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)OC(F)(F)O3
|
E480C93CE8815094_BAB164A8C36EDAEE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CNC2=C(C=CC=C2F)C3
|
DD845D42AD4321E5_A9D6C7BC6644AF3B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(CC)C2=CC=CC=C2
|
A3F973474F8098A8_28AF48711E73E690_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C(C)O2
|
2E076A9E2A0103BC_C2FFACF97DDBB9E3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C2CC2
|
B74C62601F4CBC05_93E4922E833DEBB0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#CC2=CN=C(C(OC)=O)C=C2
|
6D7624D4BC265541_F94AA66055D0135D_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C2OC(OC2=CC=C3)(F)F
|
35A88A0B8722738E_A24ED685D69F613C_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C)C[C@H]2C3=CC=CC=C3
|
7B4678D9DAE95EBA_95E920E979AD52D7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=N2)Br)Cl
|
C69CAF4DFFBDA3FE_0FA890C52E7F467A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=CC(=C2)C(C)C
|
DCC4A6248B743CA3_45C66E1EE464578A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOC2)C#N
|
33AEDAF4F7BA75FE_D0C562C2A16200CE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCN)CCC2
|
CEE0B5F9E8D1CB58_DC0E287A91B4972A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NOC3=C2C=CC=C3
|
7E532E4A7986D2A4_1D96712E9678F87A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(COC)C
|
F1D9770CE774C876_0137CED85FE9CB5E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC2CC3
|
E6EB9E0ACB5A1AFC_F8D71A018E159DD8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2[C@H]3CC[C@@H](C)O3)C
|
4B21616A74C670D8_B8F8CB539CF5AF95_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC(C)(C)F)(C)C
|
C0D3613C4615E7B9_812AFC6B1ED3C311_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C=C2)OCC(F)(F)F
|
9C5458FA34FF1FA2_C17AC5EDEB3E2C34_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NS2
|
E7C1089C02034293_8576043D2B03F915_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)(C)CN
|
4D2661AD9758750B_BEECBACEDA76C086_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCN(C)C2
|
1A624C62FDE22009_0B9EC7828F5B7040_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OCC)C=C2)C
|
E03A2D63CAA09561_47D6F88493D453BD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC3=C2C=CC(=C3)F
|
4E37BD21098CB98E_7A3C27F20CA51169_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CCO[Si](C(C)(C)C)(C)C
|
E38780EE772E44CE_1F6E043835F6EC9C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4
|
907A19BCBA66AC16_89A6078150A5DDDA_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(CC)C)Cl
|
8A2C8128FE3D77A1_418D3E2AC412EA88_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NS2)C3=C(C=CC=C3)C(F)(F)F
|
E805B5636C97E29F_54916EC315618FFB_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C=C(C=CC2=O)[N](=O)=O
|
1DA8AD510E50AE95_4719DC13CDDC0FA4_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC#CC)N
|
3BF829FF1B863C2D_8E12879D500CB7F7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC2C=C3
|
5A900DE4D77CBE75_DE90D3BA48C54ADA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)OC(F)F)Br
|
D7B39AA210B1A3BF_43EAF3BBB6C33B76_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCC3=C2C=CC=C3
|
41D192B5BB4DB2D6_F2119E826BC51A30_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=C2CNCC3
|
CA769221DBAB1E13_266767A049B1C0D6_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=CC2CCC(C)CC2)C
|
471548664AE518AB_CADB0045134DC172_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2C=CC=CC2=C(C=C3)Cl
|
ACE0CB5E5B12D0F7_87AEB8E08539E672_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2=CC=CC=C2
|
00D2958CA7327B3B_F31955E2F071E1F6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=N[NH]C(=C2C(OC)=O)N
|
F08FB0B83DCF19CA_8A5F1ECC778A181D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(NC)C=CC=C2
|
E3C5963C1EE60B04_D49351811C7D8E34_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=C(C)C=N2)C
|
5C169C59CAE7FFF4_5AECD0E4EF51F115_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(CC)C)N
|
0418C5816AE944D7_2E4137A7F2B63321_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(N(C)C)=O
|
B2E239F744A3B08E_909FD72F14A417AA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)CC(F)(F)F
|
54F4E8AA51C8C3A2_29A7E823E700370F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC)C=CC(=N2)C
|
C8B0D5223B31659B_14B2E7AE05A1D72D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOC2=CC=C(C(CC(C)(C)C)(C)C)C=C2
|
1CA8ADFB0B3E89EC_A663E93508CB51DE_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2F)Cl
|
26D1AC0FE474C520_702B7D22281F5F9F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(N=C2)Cl
|
7EE49A1A9B0EF343_FBFFE7749EABD75C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN[C@@H]2C(F)(F)F
|
3AB1299BA59DCCA0_5CDFD1F131BA7FA8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C)C2
|
F774793651F63AE5_E2F91762339E5992_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C(=N[NH]2)C(F)(F)F
|
E27DB337AD54FE7E_66F0C3AD9328F4F5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=CC=C2)OC(F)(F)F
|
042BC327CA2A8108_1063A86C47AB560B_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3OCCN(C2=C(N(C)C(NC2=O)=O)N)C3
|
DA34C0B1CBB49E7E_04D4FD139E70E3A7_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCCC2)O3
|
57A4B1358DAA844F_99D5E818F8513EE7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=C(C=CC=C2)F
|
C4D531B008862661_CE146136A5B65E79_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)Br)I
|
61C705A007539B90_3DE264535D52146B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCC(C)=O)(C)C
|
80BDFC164E7B0846_93E222F3074AF32C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)(C)N
|
49855D34F869CA7C_A2EAE5E87D10A6D2_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2CCCC[N]2N=C3
|
B6153015BF1541BA_CBABA8BF55EEDA7F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2=CC(=CC=C2)F
|
5D6F2CBB7262C441_E1436F51E5958E7C_6031_UN
| 24 |
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