smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C=C(C=N2)C(F)(F)F)Cl
|
5075F4A4E84E807A_D0D121A6CC7B5E8B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC(C)C)C2CCCCC2
|
9F15A852BFB2ED6C_4147452C0740C0B8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(CC)C(C2)=O
|
7F1120B2C71648FF_96FE4FC698E6D7C6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(CC)C)N
|
5789070469350036_F926DD7AA1946BAF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C)C2C3=CC=C(C=C3)C(F)(F)F
|
147E46EA6D8823BB_7D1695A235F19D80_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(CN)C=CC=C2
|
EAF8E97B518EF6BE_755E0FEF5307A6B0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(OC)C=C2)C
|
2445B50B9D6F3682_06F4B678C8BE2D96_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=C(C=C2)Cl)Cl
|
16977DEBD8CAC6F6_05BBDB89483CCFA3_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(C)C)N=C3SC(=N[N]23)C
|
D0B5115B3F4BA1D6_05699DB58DBB7FF9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNC2
|
9AB55C116D459223_58AFC428E2A0D5C1_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(Cl)(Cl)Cl
|
1A2A5B06E3C2B320_3F3A254438F17239_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CCC
|
C76A40B29C382598_CDEF3950E6747CC4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC=C
|
CF853011C6BCDB6F_EA67CFABAD38BE75_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCOC2
|
E77DA605AB0FABFE_0498624AC995DA06_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(F)(F)F
|
F52EA7942FDD044E_3F517584CC267A60_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)SC(=N2)C
|
5C68BC2DA3AE3ECC_7A9BCB6A51FEFB38_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2CCC)C
|
E2B346A4F8C462B8_6B69C1E9B0000AC9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SN=N2)Cl
|
EC02D9F9124FCC8E_2CF68759ADEA3F4F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(C)CC2
|
F84548BC298ED3F6_03895D9E23295411_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)[S](=O)(=O)C
|
0749AFE670D6F014_D10E49C6AEDFBA69_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(C)C2
|
27D491F93CEFF8B7_DF59F1A69604CFBA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CCNCC2
|
81C6BF30DE8367B4_165F62116B3A39E3_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CSCCN2
|
94D69C89A0F5E6C2_AE37509DBC1F9549_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=C2)OC)C
|
DF9879FE184897FC_797979CBE0BF081B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2)F)Cl
|
4965054C73ACAFB3_3AA3A110DAB41502_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCCCC
|
9155CEDFAF7C18B2_291E8DA6DDDC1EF2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC#C)CCC2
|
298390C4A925942C_D47928884CFCE2C7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC(=CC=C2)C(F)(F)F
|
D339C70CE9E98C2E_59A76CBC14A5C029_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)SCC3=CC=CC=C3
|
3B1796360FC7A08F_C455CAC1A785805A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(CC)C)C=C2
|
A659080E5D965AD5_100D5D851ACCC476_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3(CC3)C#N
|
12073B4CB888EE64_670143BA98349A29_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N3CC2=C(C(=CC=C2)N)C3
|
9B17AF0E0C39E250_BF1E13D65CC632E9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CBr
|
005433006B9FECA4_492703ABAB352388_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CNC)(C)C
|
7F0175810DCDA5B4_61A0C0C0B4F15901_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3O[C@@H](N2C=C(C)C(NC2=O)=O)C=C3
|
50D01C3C87F42288_BA07DB25806EE5BD_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC#N
|
E56167DE5BF32DCD_77C21A6F1DC3B5A9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC[S](=O)(=O)C2
|
B56132167C12F2B7_B82063CDA5022896_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2CC(C)C
|
A35A48DBCB811418_3A854E2822F4D69D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)NCC(F)(F)F
|
E3822B9BC00092F6_F80F0C77F164C6F4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CC#N
|
D7CD7B8CEFB91EE8_D26CD6F5112528DC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC(C)(C)C
|
2B300013011B5373_8DDF9CC0C941D648_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(SC)(C)C
|
06BC6E64AAB3FB26_89FAA3C193D13D35_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(CC)S2
|
0DEFE7C21EEB5CA1_F2AC179C2B3C915D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCN
|
D04B04BF5E132323_9EA3129FF9996702_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)CC
|
E17792E666BCE20D_D56B94904AC4855F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2Cl
|
9D97B7492BFDB770_6475F7D54890A16B_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
|
1581EC1B4A2FBCC4_3F8AF47460AA0DFF_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)N=CC(=C2)Br
|
D4DA973D8FE62577_60C4536A0612A91B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2=CC(=CC=C2)Cl
|
C7327BD4D4AADF97_A56931AFD152B4A6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NC=CC(=C2)N
|
BCDA4DC3C0B48B8E_C04C48EA13ADA2D8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=C(C=C2)OC3=CC=CC=C3
|
C4A65DCCB1F3CD66_9C2944CB2F3A99C4_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C)S2
|
11020C74E8068FFA_0CDA12BCCD91C5C0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=C(C=C2)Br
|
73057061893AAC10_6AEE9ABD21BFBDDC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C)O2
|
52B0488AF78ED381_54A43B7AA2533465_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5
|
5E84541B4B5826B0_9B7AA0D7E59BCAE5_6031_UN
| 38 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)NC)Cl
|
C4E88B08339ACA0D_DDFEA9EB59088DF6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C(N)S2
|
7E41382DF1473912_E6DDB101AE668C1E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CC)N
|
72CC2B0B7E80BC98_56DD9B12721C87B8_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2COC2
|
FF300314E1B17CB6_B61373B83A50B85D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)C
|
7C48B9A4AAD58AEB_52362E12C4750F63_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(CC)(C)C)C=C2
|
EFBAF8F119844F38_A777726C5F3E6380_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=N2)N3CCCCC3)C
|
6EF7674C6635AEBD_00E8258A7DB002ED_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CC2
|
0359077A8E601F61_891588C891A1355D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(N(C)CCC2)C=C3
|
C27C7A2C423F63D5_57654A9706EE9D94_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC(C)CC2)N
|
25D05B69B7399C83_C56958743C5F269F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(C)C
|
6FE688D1629FEC9A_9B2C35E9C5B8ABB8_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC
|
3CA6B7AA1810CA4C_63EFE05043251FBF_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC(C)=O
|
35FAC9680AF09A78_E39E4CF744EE2118_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2(C)CCCN2
|
D4B978BC32A52EB5_393B4404AD003B28_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=C(C=C2)F)CC3
|
864FA5A7D45655E7_682547689A6DB989_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C2(CN)CCC2
|
274FF539669910A4_3073D1CAE8C1D39F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C)[N]2C3CC3
|
69C116B38D4F1A4B_A47948246E6A88E3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(NC(OC)=O)C=C2
|
948825C4D244AC5A_690DA2AFAB660AB1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=NS2
|
83ACF537C87B5E62_6B4AAC8D23A1D494_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=N2)C3=CC=CC=C3
|
47CAF67AB90BE32B_E8DC67A070D31001_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCOCC)C=C2
|
035F5DF5F3816860_740E3018A9CE848E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C2=CC(=CC=C2)Br
|
6F8918649B723B74_668ADC49AC1321B4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=CS2)C#N
|
AED49B4221A7F80D_9ADCA5970FF27A1C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3CC2=C(N)C=CC=C2C3
|
6FA5ADD37E268681_C34A342F545615C9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC3CCC2C3
|
E297973102ED748B_67DB05C1FB216734_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CC3=CC=CO3
|
E8F29EC37EE47C5F_078A36EAAFE9C70F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)N=[N]#N
|
26CA8709229A8E67_450142CC612F9D9A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCOCC2C
|
2C77C3E40FC24B08_A9F0F4452EE760EF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2=C(C=CC=C2)O3
|
94D8C7B2BF0443EF_A6A4B0CB16E1327E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(=O)C2=CC=CC=C2
|
9F730D6D3D98DFFB_CE4D1EB22F40DC4E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCO
|
D253FB96D55A7D98_F5E06ED96E70667B_6031_DP
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC(F)(F)F
|
6FAD293661BAB13A_662BA251384D74AF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C[S](C)(=O)=O)CCOCC2
|
DF87CDD59E6718A4_C65B604A5A18E545_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)Cl
|
FCADF34449B1DAF6_8395F81E65E189A7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CS2
|
65D735C338A3F20A_0A529CBC22690A8A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CCC)C=C2
|
5F31433798537CDF_F86A6CF5DFCF5264_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OCC)C=C2)OCC
|
F9AE9B97BFE10679_86710F69D7538F2D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CCl
|
395F1C1117DC6A12_1897ADFB81A9B4A7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(=O)COC3=C2C=CC=C3
|
3D189117CF3553DA_D7A316D2DDD35366_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C=C2)OC(F)F
|
EF34B26AFCDB3F9C_3711EF3404A3EF01_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCCC2)C#N
|
643CF96733FB3115_F97DECC24D524030_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCC)CCC
|
4D6B04BCA9C69015_EF7EA390CC87AD88_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(CC)C=C2)N
|
06E7F77DC3826916_114FDF60B9C291DE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C
|
06C94F01270123C1_F9221746042397C4_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=C(C(=C2)F)F)F
|
83A5BD17CBB6ED4E_CD0D340DCC68B7FC_6031_UN
| 25 |
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