smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C)C
|
2B4EC97FE6F5946C_F792128E12C7F552_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CN=C2)C(F)(F)F
|
C8AB8E1179744270_83A056F1DF5E09E9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC3=C(C=C2)C=CC=C3
|
CD69DF9B5B93206E_E1EBA4B343DFF01F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)N
|
17BDE40EEA8D5E92_807EE704D34E625A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)C)N
|
69E861B21DBF00C0_5C4BCBCFC75E7CFA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2C
|
7E407A548BFE7D2A_D90B2B8286895F4F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OCC)=O)N
|
079DE722412AD0F5_C54CCCA35C5A93BB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CC2=C(N)C=CC=C2)CC3
|
BE79350A98C270DF_9CE9C0CD6DF89C28_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CO2)C(OC)=O
|
BCC1B19D2C96CD96_55971169217BE4B2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N(C)C
|
7704DB5B0BFF0980_8623CE494757D506_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=CC=C2
|
4E2A45CB43242BAC_5F64D901B4A8023A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(OC2=CC=C(N)C=C2)C=C3
|
E55006115A1587B8_5FBE72FBDA547CFD_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC[N]3C2=C(C(N=C(N)N2)=O)N=C3
|
1F2D2DFC7C474F4A_B7EF08BD8D1E146A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)C2=CC=CC=C2
|
D4D4686255E84450_28A614F388D562DD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(OC)C=C(C=C2)Br
|
5CC2381774B0D574_2740073AED8A76DB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3C2=C(N(C(N(C)C2=O)=O)C)N=C3
|
A70B0A62A42235CD_1EFE520C5FA6A132_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NC3=NC2=C(C=CC=C2)[NH]3
|
B1F991A50A6C8C8C_A886A778ABF01394_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2CC3=CC=CC=C3
|
AEC113ED9697D89C_9E5C803AC71CB637_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)OCCOC
|
801C44BCAD4B067B_A35CBD0711620651_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=C(C=C(C=C2)Cl)Cl
|
056EA14D2C8ED107_31F4E849204D5E63_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=CC(=C(C=C3)F)Cl
|
893ACA322039AFB1_99723E043DCB4C21_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)N=C2)C
|
32F8EC8E382BF7B5_DEE4E603992B24E1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C(=NC2=C(C=CC=C2)C3=O)S
|
D1FCF96FBDC73D1C_C158E0C008B93A19_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(Cl)S2
|
E0766EDDFEBC6221_9AA329AF5E8C2E16_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2OCCC2=CC(=C3)Br
|
2976CDAF64A418B0_FBCEF3D0B2812FBF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(F)(F)F
|
9B3100CC47621D80_432F84A4E3BB2186_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=C(C)C=CC=C2
|
9A98293F9B1366D8_E14585697B7846FA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)SC(N(C)C)=O
|
9960A190E4EBDC2B_DF8C57083D7C461D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=NC3=C([N]2C)C=CC=C3
|
B6E4101F6BDE247F_C10DCCF7002621F8_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3CCC2=C(C=CC=C2)C3
|
C096A5D929492396_BE27568CAF349B75_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=NC=C2
|
B8CF1E2EC731EB52_B48CA97C3BCF957C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(C)C2
|
7C8DA4090D1974D9_8B5C74504C3CAEF3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC2
|
DEC02A43724B314D_D08AD5A71036F935_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCCO2
|
3E521606D3C80E54_5100E4F553ADE11A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(N)S2
|
6FC618B3D36C0CDC_DBE18D08A45A52F6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)C#N
|
42189BB3F4F6926E_BAC8D67A60E8D0D0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)[N](=O)=O)Br
|
6B01473C7E37C85E_963067E0D204B34D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC2)C3=CC=CC=C3
|
E3E57FE0F58E8974_24AA46DEAE680850_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C
|
737EC10BA2D1FE60_8840E6EDB73EB704_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCO3
|
DF0D0AFFB95F61E5_B43C1E2FDA4FDC96_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)COCC3
|
8DD2E863E6C0D9FE_BC5D4C152D31308A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C=C(C=C2)F)F
|
83635E628FD43A5B_5C9B36981342AF38_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CCCN2C
|
B74DCBCCC96EA5D4_5749A2E3ADFE4CBD_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)N(C)C
|
6E04DEA1073C76BE_8D5FBE5B985443C0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)NCC2=C(C=C(C=C2)Cl)Cl
|
4050B186C6519B78_D6208CEB0B186F35_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=C(C=C2)F)C#N
|
DB68EDB3021B98E0_564A10EF89641A1E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CCCCN)CC2
|
E68B515D94812028_BAB83ADB696FF608_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(N)CCCN(CC2=CC=CC=C2)C3
|
B565CEEAF15F42E5_6E2DC039FEF66A9E_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN
|
6A87DA2CD995B58F_F5812D4CC0F006E6_6031_DP
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)Cl
|
E1A3C23456E8F273_E1E03C086D51D452_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCCN(CC2=C(C=CC(=C2)F)F)C3
|
034F4FD25B1C092E_4A0FBCECF8DA9480_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(CN)C=C2)F
|
86B4DCEF4CA781EB_F0276B549300B69D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=C(C=CC=C3F)F
|
90D782337C36CEC4_9B4CC3FC69AB9993_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCCCCCCC
|
8CAFEE01AA748F7C_ABC28BC86AB95888_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C(C)(C)C)C=C2N
|
6A7656809EAFCEAB_ABC280982F8ECDEC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CC=CC=C2
|
A5BCDB86E4899C33_F25F377F6840D47B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCSCC2
|
22868EF10F1EC882_A5EF8D27794E3443_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2
|
BA2699C7FBD18EA9_FC851AC223377862_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2N)C3=CC(=CC=C3)Cl
|
AF44EA201FBF7341_C62BB104C356501A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3N=C(C2=C(C)OC=C2)C=C3N
|
1C04ADD48069C731_39654234EC945501_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2C=C[NH]C2=CC=C3
|
5BCD33B57F9D20E0_2210B0631D75B51B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC(F)(F)F)CC2
|
192F570AED094ADC_6D7E10E11B3D2D92_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=C(C=C2)C#N
|
2E5F422BAB5418BA_DD28D6167BB76F6D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C(C)C)N
|
D1822F6ABB83D4FC_4516B5B83AD62A3B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC(F)(F)F)C(=O)C2CCCNC2
|
EE74C28494B1A806_C1F34C81433C8DF2_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCC3=C2C=CC=C3
|
DEC72F98DCD41101_FC76D25E855FB93B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C(=CC=C2)F)F
|
6922839D2ABDC44A_568BDCE7F4A87999_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(=C)Cl
|
01E7618698E43AC7_CE0481500A4AF37D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC=C
|
62B614214A00BDC3_AB0D5BEB81AF0914_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CCOCC2
|
F0214EF2D95730AD_4E662DC1F3921ACB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Cl)C
|
02C04431A5FAE0F9_31098248C3E429DC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=C(C=C2)C(F)(F)F
|
A9EDEDA82ECA0D03_22AE719644E97C9D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)N=CC=C3
|
EA097E07E7B7A5D9_611DB2A480CE94A9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC3=CC=CS3
|
0E7B9B979AF69281_054E624846E83F06_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]=[C]2C[CH2]C2
|
16FD37DF6F8036CB_86100DB7937A8199_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=CC=C(C=C2)F
|
745B4887D9CF4601_3DBA7A41FA8A5663_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C(OC)=O
|
E3C639F64462BD68_B9CE26A55B5551E4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=NC=C2)Cl
|
7F234F962A9F9189_D3860BB531AC1237_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CS2
|
1FD1361DF5B7F527_EA91F2B179D2F266_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCOCC2
|
4E074251C11E408C_1B90CF9F40056B7C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(O2)C3=CC=CS3
|
5FAD56CAD99E1519_611AE8CD13DE93E8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC(O)=O
|
5A723F5CFBF7066C_A7EB0234C83499CD_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCNCC2
|
4A6A1FA44D980BDD_1EE4397EC950BF57_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CCNCC2
|
1EA8A9763597352C_9678F43B6A7D6E2F_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=C(C=C2)C(F)(F)F
|
03595B11E9A72841_ECC89D35FC43F84E_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C(=O)OCC2=CC=CC=C2
|
8CEADF4F6EFC5241_07325AF958929CC1_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3SC[C@@H](N2C(N=C(N)C(=C2)F)=O)O3
|
95D43142A3B347E3_5F2E8095B794E0A3_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=C(CC)C=C2
|
0EEE227098D19481_D50A0E81C93E4C6D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC=C
|
A841A5739DCAB74C_479B818C15196F1E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2[C@@H]3CNC[C@H]23
|
76096E859C202029_54135022998F3895_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2N)I
|
6E28F1663E3A053A_84CBA420C32CB9B1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)Br
|
D5028DAC19D6DC77_802924109F5B694D_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C(=N2)C
|
50E2B74409F92CFC_EA0298A3821DA9E6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(F)C2
|
D424F26068346B3C_62E0243C3654D5D2_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNN
|
A0BD4D6559C53090_CF712D4D43410597_6031_DP
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(C=C(C)C=C2C)C)N
|
40A7B323F87D0254_B44162AA09D90681_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NC=C2)C3CC[S](=O)(=O)C3
|
DB5679F9EB0C8771_172F7B0F944680F6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(C)(F)F
|
22802EF0A06F2E26_4E8F1BA214806472_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN
|
6A87DA2CD995B58F_6A40687AC74DD56A_6031_DP
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=NC3=C2N=C(N)N=C3N
|
BC91722E08416D0A_47E715341732AFBA_6031_UN
| 26 |
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