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](C(C)C)NC(C)C2=CC(=CN=C2)F
|
08690B25C6421498_177A5BB734D329C0_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCC2)F
|
66B7B9C4F88B56F2_5DA3BC051440F6CA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)SC3=CC=CC=C3
|
D93D4BCFCB444223_0539D20DC1C4BA01_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC(C)CC2)NCC(F)F
|
12BFD51D015248B9_F873787CB3DDE299_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC)NC2CC3=C(CC2)C=CC=C3
|
3D438AFD8CDE1E56_820C4814C7B32566_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C(C)(C)C
|
85175A0BBB118F56_F7C3AD278A6F5D53_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNC(C)C
|
FC9613CBC2957C8F_EC9865324F0A3A00_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=NC=CS2
|
5C34B51D4439B1CC_1FC12A36FF356628_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CC2
|
16AE1B6B51195FE8_C3C4B36640ED01A9_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)C)CC2
|
9FE054571D439B20_04108A7A07E9FE5D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCCC2
|
509761F88FAD0B07_4F0EB385C948CD89_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)N(C)C
|
89DFA881042F9444_F120838FDD071ADD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)C2
|
26391FC2A9DFA035_D6917E7A38D895EF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CCC#C)OCCO2
|
EB0B3CC7590BA750_CFEA13AB93BDC101_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2C=C(Br)N=C(Br)C2=N3
|
329AB36642A0E8B9_3714304C19661E25_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)[S](C)(=O)=O
|
99675739EB9DF9DD_19294EACA1B98713_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(N(C)C2=NC=N[N]2C3)C
|
944EC038B57D0FEC_E6313BDF243754AD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]N=N2
|
8BEA6F7F087355F0_20A5D9120E1AA07D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)C
|
08FD85709A4C107D_C76391F1DD0BE0B4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C([NH]2)C)C(OCC)=O
|
D6964C2FB33543C0_71C156E4EA8DE9C1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(=O)NCC2=CC=CC=C2
|
8A95F140C4146FD0_64FA452C7A5BD4DB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(N(C)C2=NN=N[N]2C3)C
|
A9F0116AAB947A94_3B8EFB1DDCBA30E1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CCN(C)C)C
|
5B2DAE64B5C82FAB_DF210D8DA538E4ED_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2CC3=CC=CC=C3
|
E599EFB8088BB240_2455EF59E2E58CDA_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCOC3=C2C=CC=C3
|
859867049B5EC54B_245BAE43CA9654A9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCC3=C2C=CC=C3
|
FA37610D021A2259_F5A0B1B4AB937385_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2=CC=C(C=C2)C(F)(F)F
|
D2BBA83D508C5837_E19162DCBA1C2CDB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](NC)C
|
AAE122F63BCCD39C_FACC88B5979F3983_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=CC=C2
|
4E2A45CB43242BAC_370F368B421C7EA1_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)N3CCN(CC3)C4CC4
|
822D799010341BA2_E7AAF50578F67B92_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](C2=C(C)C=CC=C2)N=N3
|
5D873BFCEF16259C_197D895364515D67_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CNC2
|
29C106B12623F233_FF1752425432235B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2([S](C)(=O)=O)CC2
|
811FAA0E8962AADC_FE23BFFEAF616508_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CC2
|
1B20E08FF672EB9C_1894E9E6C0D6EACF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(O2)C(F)(F)F
|
81C811843BC2B57B_7C731F6570D1098B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)OCC2=CC=CC=C2
|
34E82D44146B50A4_B93F43B275893E24_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N(C)C
|
F56060099E560327_8CE5F8CDA267F2DE_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[NH]2)C(F)(F)F
|
42C1DFEB75120BB7_A6D22C852507C20C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(SC)CC2
|
72B0D71E8204557E_0C5287CE8A4644B3_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C(C)C)NC(C)C2=CC=C(C=C2)Cl
|
F7B33EDCC19F2CF2_EC8995387321532B_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OCC)=O)(F)F
|
28A8BE63D6886765_A8384D7E2D8708DB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C(N=N2)C=CC=C3
|
84F21A3A8CB72755_1F1EA93C60E11CC7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)N
|
D7887A8121C66310_65E32D573F66DB8F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)C=C2
|
37F4B30F09A54DF1_EA3A6A8A91D6DA9E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=C2)C)Cl
|
DEA955AD9B97C524_09A13304B5D96B5A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)N2CCNC2=O
|
AFC4717AC1DF35DA_84D9B9BED3DD4B52_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNC
|
04008552C4BEE0C8_A86A6A7FC7D8F0CD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2([S](C)(=O)=O)CCC2
|
EF203017FD80F590_0DBD9EC1381149E6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)OC(F)(F)F
|
EFE068C2827C39C3_7F2A445BCF52A4C6_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(F)(F)C2
|
23D728A2FADB7E5C_8001A7C4EA1D7F0D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C2=CC=CC=C2
|
E05DFEFF20A91067_3B8F2950B3C41946_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C(=O)OCC3=CC=CC=C3
|
2ADAC49F5D826D5F_1D1F79360AF75F36_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=O)N(C2CC2)C3=CCCCC3
|
EF9E573463E44429_DB2E2AA4D7FBB571_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC(=NC(=C2)Cl)C3=CC=CC=C3
|
2ED0E624D90069F5_40AC35934B34E059_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNCC
|
0D987CBD607C2ABF_C4ABA61949B4450F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CSC=N2
|
AB367C8D434E93BE_452D47BDB6338ECB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(SC)CCC2
|
781CAA059611123F_8AE0E84587AC4CCC_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCOCC2
|
5024025D8DB3D48D_27E2207A17B926CE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCN
|
520ADD235DDB00D8_51652581EBD28E35_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2Cl)F)Cl
|
8D5BE0F73E023DBD_6F7ADB209C376C40_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2CCC2
|
CAAC3E81CE2C8E79_77E64B6CF069EA57_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC3=C(C2)C=CC=C3
|
4AF6000C55DFE801_97D7C1D4075B2E09_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CON=C2C(F)(F)F
|
B30C11C848F4ED4F_11034DB83DBFE3BA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=NOC(=C2)N
|
14439028B7898DE0_208405AA7A4214B2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNC2=NC=C(C=C2)Br
|
2228333B2374DC61_336530CE32AE6BEA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=N[NH]2
|
DA036977E70AE9A0_4B146A1E3837DF1A_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC(OC)=O
|
8119D95E41BA09D3_BB942A7D868F1661_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N(C)C)CC2
|
11E78628CAB0FFDD_5FF2273D15BB3F79_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)(C(F)(F)F)CC3
|
732FE75F7C621622_26437755A46B4FC1_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C(=CC=C2)Cl)F
|
719677B3864B111E_76FB0C8C501106B5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=CC(=C2)OCC(C)C
|
3F5C642E15B95A56_B5565C7C17680EB9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=N2
|
B2AFD8E05E6ADAFB_0E50B56E0E988D57_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=C(C=C2)Br)O3
|
C1E58692A67B0FC3_849F00CB4FDB03C7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC=C(C=C2)Cl
|
AC75FF334832E4A9_4418C03074127CD5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=CC=CC=C2
|
148A68A64B33C892_01E110FD30AE7ACF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CF)CC2
|
CF546E3E1734FD06_ABCBD3B7964DF5D9_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NCC)C
|
E922C579ED428D4A_65C5ACC469C25258_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C(O2)C3=CC=CC=C3
|
762802A10FAC5DB5_7F6B99BD453FD3EF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)N
|
0AC77128A74B953D_DBD72597B199E279_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC=C2Br
|
0FE2C3D5DC814027_738FB6520DA3156C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CCCC2
|
FBED537AC699A10F_4FD622231F2E9DBA_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N(C)C)CCC2
|
44366C1E3EF061D7_5B121EEEE09DE341_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC(=NO2)CC
|
0F2115CF145895D3_177719E8B1EBEAF8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=C(C=C2)Cl)Cl
|
352DF488BBB2360C_CE43879A105F6FEE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C(F)(F)F
|
F72270FCE9385C93_EFC3D8DD64A82BA4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)Br
|
966EB2162F85181F_FDDECB73D351EC38_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)C3=CC(=O)CCC3
|
88AB6B62EF63F102_4E3A04748C2AD0E1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=C(C=CC=C3)Br
|
A4B3D29660FCB146_87C03B79EBE4E0E2_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNC2)C(F)(F)F
|
A38241C328E9E4C4_4AF002384C785C9B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)C2=CC(=C(C=C2)Cl)Cl
|
E199B704E1BA0B97_5CACEE49786D6339_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)[N]3C=CC=N3
|
14BD3C383253CA13_4BEB1277F3499771_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)I
|
A71636E959DE7A72_94A80DEBE7750AC6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC=C(C=C2)Br
|
CC9FB34DB37DC67B_24E60B553D52DAEE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)CC3CCNCC3
|
33E2007F4BAA7F6B_C101B480E271B0BC_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=NC(=N2)OC
|
C78AFBAE22339921_09FBE3E68D42CD09_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C3=C(N=C2C)CC(CC3)N
|
304BF4E5BD002F29_511E360612D718AF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2CCC2)C3CCC3
|
984589EEAF7677E6_C3DA1693A957E81E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)C(C)C
|
5D1A192C11DBB732_FD57054A36B7F6E3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC(C(CC)(C)C)CC2
|
DCD2E3676A18048C_77601838B676750B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)CC2
|
5CFBD0509B3602A7_F99540A880C550DE_6031_UN
| 21 |
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