smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(F)(F)CC4
|
63A09A413D35956D_A0FD06A6A58DE0EB_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=CC(=C4)N
|
02CE2FDC353CF45A_FD09136DB5E386E8_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(N(C)C)C=C4
|
808565BCB8237214_5A20058D727C146C_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)OC5=C(C=CC=C5)C#N
|
D7987976F89E6380_07DC49AE718498C6_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCN
|
F220DB3E75AEDDCC_F9D5228FAFD0CACF_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCBr
|
940CC87C56C92E2E_A4CD6DA74E89439C_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)Cl)Br
|
49E4A782473C88ED_AF684B195E22EA4D_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](C4=CC=C(CN)C=C4)(=O)=O
|
B072DA3BA2F864C6_189B938918C9E0E3_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)CC5=CC=CC=C5
|
5F1993C494A7D90B_9838432AC66FC8E3_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C
|
609382D3866E1C26_3853F8B5A5A3A33C_6031_UN
| 24
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C(C)=C)=O
|
B72CF81AB9F42A62_0F59E1C61DE7439F_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(C=C4)Br
|
D014CD78AC564DC0_B793D218077F44C8_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CC=C4
|
0A09AF0AC8E20D8A_5053F56BBBE9AE9B_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)C4=CC=CC=C4
|
3B6F1EB622576CEB_ADA2F41DCE8FBC73_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CCCC4
|
A699E1CA335AEEFB_273CC45D42BD8D11_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)=S
|
F087FC1A1C44AE5C_91C1ECF0D24BC00D_6031_UN
| 23
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(N4CCN(C(C)=O)CC4)C=C5
|
12C7BE15DDC4E36E_18860267B68E4DC8_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(Br)(Br)[N](=O)=O
|
D3353154864C150F_7A238E0570426E69_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C[N](N=C4C)C
|
79AB3A2375BA9F3C_2F69A77D649CF127_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(C=CC(=C4)Br)F)C#N
|
7CF880697E40FCCF_D5AB3F9BC4A22443_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC(=C(C)C=C4)Br)C#N
|
6F128C864727BB52_E38292C4C5355E12_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOC4=CC=CC=C4
|
86EFA37BBE74D107_3191E6FF2732CF16_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)[S](C)(=O)=O
|
D0A5098D402D525E_ACCB969C73F99799_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC(=CC(=C4)F)Br
|
E009769BD35C7444_FDE49EB854CD1552_6031_DP
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCC4
|
698DDB85ABD42DC8_D7221E4BF23A2063_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCN(C)C4
|
7CCF2E57AD1AD313_4DF10EB4C56DA61A_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(C)C)C(=C4)C
|
BB806496B8307D91_335558E39AE850A9_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC(F)F
|
596551DB91FF34AD_CF24CE4D8F14C7EE_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=NC(=N4)[N](=O)=O
|
0D19F804C74C850D_C44D73416680E1F1_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4)C#N
|
A7EC38219BB8E81C_5D65723EC94E6EAC_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C)C=C4
|
EF701506FC26EEAD_1E06AE50AAA037A7_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCS
|
19B2ED2D2550ADA7_90593116A8831E2A_6031_UN
| 23
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)OC
|
DBFDB781DDED010F_4C887223A86A7FFF_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=CC=C4)Br
|
E27BDE65296ED63D_2E9B3BCEAC5302FE_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C(C)C)N)CCCC4
|
EF3728A8B099252A_0452BADFDFEB112E_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4=CC=CC=C4)CCCC5
|
78D42E348F791561_3E3D53E4CB8275DA_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCNC4
|
2DC4A7A2562E3FC7_9EC9CE811629EF91_6031_DP
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(C4)C(=O)C5=CC=CC=C5
|
13A6536147D3182E_92AE9EF0CD061B26_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCNC4
|
F1456194AF7D21B3_DC246DAC345C0FC6_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4[C@H](N(CC)C(C4)=O)C5=CN=CC=C5
|
EAC273C700D1120A_E889D2E2C6FE0207_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCC(C)C4
|
6F2F606834905717_206AAE73BC17EDE1_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=NC=NC=C4
|
394CE0E4ED4CA483_36595AF12D79F526_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(OC)C=CC(=C4)Br)CN
|
7E69C6123B832B06_FE8E91EA75AF44D2_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(C)C(=CC=C4)Br)CN
|
F7E73D1B27AF3921_5498E3B38B5FCBAA_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(OC)C=CC(=C4)Br)CN
|
7E69C6123B832B06_2AFA9EFD5BE4CF8A_6031_DP
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Br)N
|
3BCDD8033AE8FA27_3FCA0CA0AFF5DEE0_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)[S](CC)(=O)=O)Cl
|
3D93409901A12E55_B2689ADCAE04D975_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(S)[N]4CC5=CC(=CC=C5)F
|
6659C06962D38971_05663C79E6E92E31_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4=CC(=C(C=C4)F)F
|
DA68F39BFBA5A60A_EB644A1F8C30FA67_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](C)(=O)=O
|
520A4D6B907275A5_56816528DD8663DE_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CC(=N4)N
|
A5CAB99393BEA5A4_A6EB4B758C1159D1_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNCC4)C5=NC=CC=C5
|
A9C0870AE534F71E_D8280AC617ECFF5A_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCC[C@H]4N
|
86A4D77D38780857_3159F22F26384C7B_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CC(=C4)C
|
E7A8B6B95000F016_A9E53F7FF0791A26_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC=C(OC)C=C4)CN
|
6668CB4959A92ACB_699C0C8CBBB258E9_6031_DP
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CC4
|
6D8C52752C386A8C_C46F13B647F543C6_6031_DP
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=NC=C4)F
|
101DBB2B62C590B4_7F1DFF7AAD654FA7_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N]4CCCC4=C5
|
2A36F751046CC1A1_873DBA00E635A49D_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C5=CC=C(OC)C=C5
|
DBBC512258B6BF08_95E49A7827D07D2D_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=CC=C(C=C4)F
|
F4376F9FCE077BBB_A4C16B9D8F498909_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC6=C(N4CCCN(C)CC4)N=C5C=CC=CC5=C6
|
9C9DD1AC2228938A_AA4D59AF3723EECE_6031_UN
| 38
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4COCCC4
|
AB0D0D553BC73D82_5EDD8C0693CCB96E_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]5N=C(C4=CC=C(CCC)C=C4)C=C5N
|
2F1D0D69DBD0FA0C_8F828384822B2D08_6031_UN
| 36
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)C(F)(F)F
|
1F403A731DF1970A_B68F701ED28E1884_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C(N=C4)C=CC=C5
|
8D7A43968142FF3F_56D4FEABF86F037D_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)C=NC=C4
|
648B83E98F28554A_E2B8D340DCE6CEFC_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)CN5CCCCC5
|
641AEC317096B23A_4C011B35B77F48E8_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC5=C4C=CC=CC4=NC(=N5)Cl
|
D59F2827245CF164_E5597A56C73A35D0_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)OCC5CCCO5
|
EB4844764667734D_62939194D6DF78A6_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)SC(=C4)C
|
15413B78613F8506_4797EEF3EF77460E_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4CCOCC4
|
194C1FBD7F99585E_791380A5D8B1058D_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC=C(C=C4)Cl
|
411016083129267E_B16BC714EBB9CE8A_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C(OC)=O)O4)C
|
0D3E4DD5348EAA33_BFF03B8236FC60B0_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(C)C=C4
|
F3B6B1755BC2E679_F0028149A2E48685_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)C5=CC=CC=C5
|
A54C502EC1C85A38_57F766690DEA3A34_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC=NC=C4
|
37858EA6B0C02D75_23D7A09B4D551936_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)NC5CC5
|
FD8D5EA2F495CFBA_379C50679C563FF2_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC[C@H](C4)C5=CC=CC=C5
|
3A4CB070013EC23C_8BD1332A1359D38C_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(N(C)C)=O
|
7F2CE2CBEE3F3A9A_9391501A6C3D319D_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CNC4
|
AE7FC58F6C54917F_381A8E9160F59005_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C[N](C)N=C4)N
|
E56460E242110D56_5DF59C9CAA07F335_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C(=C4F)F)F)Br
|
0D0FF354527D9037_72967D041FF15B83_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4NC(=O)C=CC4=O
|
8C077A9EBDCAEAD1_265100D1F7A43583_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OC(CC)CC)C=C4
|
F0C14DE7C3BBBF93_DCE4017CC884F63B_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)NC4CC[S](=O)(=O)C4
|
058E1E63DD851CE3_332EB32E7E3CE4EA_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)N(C)N
|
B5FFB96E3FAAB24A_9B87655AE173BFCD_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)N
|
7B7D45B7F4A9DF6D_19EB8CF1D9BA1472_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC4CCC4
|
94B3AB2187099810_DEE8B977C04A1CD1_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Cl)Br
|
E33C3C910BED6CB0_976D0DF644C93A32_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC(=CC(=C4)F)Br
|
E009769BD35C7444_EB6726E89D462BAE_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C([N]4C(C)C5=CC=C(C=C5)Cl)S
|
8B4533A75CA631D5_CD28A7B78AD61DE2_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C(C)C)CC4CCNCC4
|
32DA1731781BBF41_6E847FF57596864E_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)C#N)Cl
|
2DB77E18B5DF9E5A_FFBE3359FBD517EC_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)N
|
3A4A26F645501605_0AA545FCE76BA460_6031_DP
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CSC(=N4)C)N
|
8B0B19299699CA46_C3B14E6E7CB0D561_6031_DP
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC(=CN=C4)Br
|
45F34EE96F1EEE93_D4D369232EE57D74_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CC(F)F
|
72733E5916E96F6A_111976CC246C06FD_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(C)CC4(F)Cl
|
2B756DEC425A3822_C4A6CBA9DAD77861_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4CCC[N]4N=C5
|
A746293E2B7435C9_DA51F622E6306BBC_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4C(C)C
|
8CDB06D2BE1541E7_6851110C280A29EA_6031_UN
| 28
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.