smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@@H](C)C2(F)F
|
DD9B5FE95709E9DF_0263509FC15CEA52_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCC2=C(C(=C(C)C(=C2O3)C)O[Si](C)(C)C(C)(C)C)C)C
|
DA799B7D2348AD7A_133B80C363A0874A_6031_UN
| 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2C=CC=NC2=N3
|
C284E9B4CD890D72_DB87127367D2E9A1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(C)(C)C)C2
|
C567E7FF4D957489_3454DA73C482B50F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N(C)CCN2)=O
|
BCDC5E991A13DAE8_2572DD702F37AED2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2CC2
|
D481251E2674EF70_E2F84A922E2AA6F3_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCNCC2
|
65D32A63AE92ACA6_10DE1959BCDF4E30_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(OCCOCCOCCOC)C=C2
|
F6336A683C2C46B5_080751ACF6D16E8B_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2C(=CC=CC2=N3)Cl
|
BA92E5BEC005EE6A_D3B8143595579680_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCC[C@H]2O[Si](C(C)(C)C)(C)C
|
E33129829C31CF77_EADD15E67C930429_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)OC(F)(F)F
|
039B1FD66A10CCC2_DB3FA4A328981192_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)C(F)(F)F)Br
|
996FED1A2B5B42B6_36E67E7217910777_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=NC=C2)Br
|
42B1CB7D4E9C696B_BE34A18571152082_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=C(C=C2)F)C(F)(F)F
|
21AE86E9E84DEA43_44B5CB459F0E34E8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23[C@@H](CNC2)CCO3
|
FD2409C49D59DE70_57D625EC416C930F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CF)CCC2
|
A86A003AE6D7F8A5_E1880784ACE12283_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCI
|
D30410A8C4C33AB6_B25717130ECD1169_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(CC)C=C2
|
767BF1B54EC54830_3A6DC7C492140E1F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCOCC2
|
4CB4E39F512958D5_945FDEE839E8EBE4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)Br
|
822DF42094CCE314_BBFE6582FFEEDC3F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCN2C(OCC2)=O
|
D727A1948C513076_AB836AAD3EA23CDD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2[C@@H]([C@H]2C)C
|
633EEEDAB5885AA0_987D08D98287D270_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCC(F)(F)CC2
|
C079AD53C9155E18_CED2839063F1B644_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N(C)C2=C(C=CC=N2)F
|
A770AC7C6C1C0921_20CB86DA7BCADF27_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C=C
|
C2E8884FAF540C24_A5B9B47AA096616A_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2C)C3=CC=C(C=C3)Cl
|
BD075F39FE14D242_8E12F76CC1B72F2B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC)C=C(C=C2)Cl
|
9328F47B6EE4A7A8_0985973ADBA376B2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCCl
|
04AC8CFE69AA71F4_2E2B9F6E617E7347_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C=C(C=C2F)Br)F
|
D01B9F707F139D79_CC9B8D75C0943FE2_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=NC=C2)F)F
|
57364A05B84AAF11_58E15AC166CDF019_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=N2)Cl)C
|
0DE90BA169C154DD_7A56E1D9966BDDAA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC2CC2
|
618871A2165C594D_F13210201F1257B5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC(=C(C)C=C2)C)(C)N
|
1DE5D68A3BB144DC_583E9A845465BA53_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)NC2
|
A768F3176183003B_BC0BC91CB555704E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C2=C(C)C=CC=C2)N
|
065B2C0EB6BAABF7_0E2D1FD6BDA54EEC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2)Cl
|
E68DCDC487074B48_DEE02AF8F6211AF9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC3=C2C=CC=C3
|
7569B8110F172EE2_2A834A38E4F1B398_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CC(=NO2)N
|
C13D6092FC8D2913_064B3ECCAEFF8A9E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN2CCNCC2
|
15E1E6F4803D948C_795CC8CD40FBB7E6_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=C(C=CC=C2)Cl
|
590FCE54501F27E6_7D7823583BC7529A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=N2)Br
|
C5F5C9C578385671_069682B52BB32647_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C#C
|
7A94E6EFA1C05331_11BFEE2ECFB231E9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCOCC2
|
8FB251E8905E8D22_4A589B2729ADB8A4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCC#C
|
F749B21D80AD9D5B_030F046177A3810C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C3=C(OC)N=C2C=CC=CC2=C3)N
|
25DF3A9FCA90BA53_9F084C292F9110C8_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=CC=C2)F
|
79F04623614DFA9B_66EB559799751F14_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(Cl)S2
|
E3508A21C1AD1467_BB38F96ECFA90124_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC=C(C=C2)Br
|
6DEB6B48B9B14F0F_B425CBD4585DA23C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC(=C2)F
|
6975EB691F884E63_8FF044AE6E08E985_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC(F)(F)F
|
062F0EC4F6E3BC75_C73A3A55DDE7C987_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(C)C)=C
|
172203E985CC1B64_8EA4F80DB4AF2BB5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCO
|
5161FCA242D184AC_A60E5ADE4CBDA12C_6031_DP
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=C(C=C2)[N](=O)=O)Br
|
6C89E961AFC7E5D9_4E1CFCDD919B8711_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C=C
|
EE4B27921E21E6CE_8DFF749038F2F0AA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=N2)Cl)Cl
|
9E2409827E6C83DE_FA2340B17DCBC71D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NOCC2
|
7E702A7F20ACE12C_650F91FEC3B23305_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)C(O3)(C)C
|
CD30C774FF5B9B7F_E1655922A114A951_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](CC2)C#C
|
CF254088CDDA1AC4_C9E1A8BDD71F7624_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)CO3
|
50885BA7DA1FAE73_90F8AECBF68D06A9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(C)C)C2
|
B610849B6EA3836D_F30EB79EB2B7AF58_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCO2)C3CC3
|
8E0A19B9028B5751_E66BA634C8478E78_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([NH]2)C(N(C)C(=O)N3C)=O
|
1FCF142B0618E941_30E7AD321AFC3AEF_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(O)=O)N
|
1285057D95EB1926_3362E97E368E5FEA_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2Cl)Br
|
49001C499FF93354_C2E9AAC63CE315AA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCCN(CC2=CC=C(C=C2)I)C3
|
3DB442FCC241B859_EA90E2F93E661D23_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCC=C2
|
C9FDAF5FA9D5C44B_F9B5D4041F4F41F2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C(C)C)C2
|
B5278D641F723FF9_F577F752F2E787F4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CC2)C(F)(F)F
|
5ABF15524E45C4C5_30B75312FAE07F17_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CN)C=CS2
|
8135DB925AB5EE00_34970ED2BD0691B4_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC[N]2C=NC3=CC(=C(C=C23)C)C
|
1780F36B8291CA0B_6BCC4098C0B1A6AD_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCCO2
|
9F4DFA0C7A5E5977_916C7202F5026FEE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)COC2
|
DDC1F2D23F2045EE_FA39E087603FEE55_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)C(F)(F)F
|
3F76F8B8F3986638_BBBFE8B521837C42_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCC2(OC)OC
|
6451477ECD535A3E_BA311A6D36376294_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C=N2
|
30FA60FEECDACCAB_EE4B0B6F43FBC345_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOCC2(C)C
|
4525EF768D9F6239_4966C6829CEFB842_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2CCCCC3
|
3D6931CE0C13C30B_8B51CF7CFEA7756C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCSC2
|
C1EAF34493B7D858_E929468F030385A6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCNCC2
|
5A93C9B172891B2C_D0EC791590293821_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@H](F)CN2CC3=CC=CC=C3
|
3BDE9C232B53FCD9_5DDC8F1B4F098789_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2Cl
|
9A07F953C4ACC31B_CCE3D4AA18104EEB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C(F)(F)F
|
F78CA794B0040283_DBE2CB3C4AB4B145_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)CCCC2
|
96EC7594D3B1CECD_6ABFA903DBE4EA61_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CN2CCCC2)CC3
|
5D99C4725E17A439_C3B2AD92D41E516C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)CCC2
|
0E4DEA58181419DE_DB95295A71A01ED2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CC)(C2)CO3
|
4012F21F67BF977B_CAB014D28602DD2B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(C)C)(C2)CO3
|
C689807D806A49A2_439C68F906587F50_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCCCC2
|
DC8D8BC15F5465D3_CF3CB8CC3CCE8AC4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(F)F)C2=CC=CC=C2
|
32DE716EBAC1D463_E33F9C6C69A86FF1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C3(C2)CCNCC3)C#N
|
77CA2E55524E40FE_EE31A4A9FAD7C238_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2C3=C(CC2)C=CC=C3
|
C28001F6D353C46B_06C4C07634D915AD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(OC)C=CC=C2)OC3CCOCC3
|
9506D982DAA3D0B4_88CDEE2500BFFA48_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCN2CC
|
58EE38F0FC033371_4B7A180BF6D242D3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(O)C2
|
CB0C8B8953CD3E67_B1889B8D50FF44CF_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)C2=CC(=CC=C2)OC(F)(F)F
|
2521BC3BFAD69BF4_DD8656BC014B44E7_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(CNC2)CCOCC3
|
2B961B52D8ED115C_70CFADC928CA1E0E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCOCC2
|
87B12C8255914027_81710ABF9E67B028_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCOCCC2
|
2807C54FF2FCCF60_FE2F6D9526F8F1FC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(F)C2
|
1D081F48E4442DE4_AA033B9650C5555B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C3=CC=CS3
|
B4B68DAA12143DB7_8853376E6497DF5D_6031_UN
| 25 |
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