smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(=C)Cl
|
E388CBB0F47E63DD_E51DA392A06A9ECF_6031_UN
| 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NO3)CCl
|
77D930EBC0EAA937_33B14EFDBF25BB17_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=CC(=C3)C)Br)F
|
E17993D8C3A774A9_D3AEB940666C7F91_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN)N
|
DF24B0FA2C7E8A84_E756CDF531DD9744_6031_DP
| 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3COCCC3C4
|
D870E5088A0B2778_D3BB4C555ECCC8E9_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCOCC34
|
755F8E23145F4F26_85329C08918028FB_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(N(C)C)=O)CC3
|
182C94D1038B215C_537D34C07980E811_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3NCC=CC3
|
28780CEF8FAD48D3_12A61290F1E651DF_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC(=C3)C4CCCCC4)C(F)(F)F
|
FC19734FE4B012B3_9277E0804A06EF75_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CCCN(CCC#C)C3
|
EBB422FDB757DCD2_B0775A0C878C01F3_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCCC
|
32173F92C8ABCB95_01D1454225398527_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCO[Si](C(C)(C)C)(C)C
|
A86E0EBD128BC5F8_AB2A6DD891251865_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CNCC(C)O3
|
D9C3A8F7D927725A_90EF484D558D7B9F_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C4=CC(=C(C=C4)Cl)Cl
|
01F2153ED5781778_5D47FD4328152261_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](N)C3=CC(=CC(=C3)Cl)Br
|
CED58F2B3E10AAA4_F278B8A8AC931DFB_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)CN3CCCC3
|
F902DD058144127A_9F562DF491BAC504_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)N=C3Br
|
7681BC54E070F263_D608AB43BD9E19BE_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)C3CNCCC3
|
4A3DA55960842B06_48370AF323C6380D_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CC3)CCOCC4=CC=CC=C4
|
6475BAF70D766AC6_34CBF7E838BE40A6_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=N[NH]3)C(OCC)=O
|
3A904AF85FF1F5A5_386555E73FD8E18A_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C=C
|
E8BDF583BA421DE7_BA621113145EF086_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CNC3)C#N
|
3E23C494A3AF1F0D_D5CC5682AE6664E9_6031_DP
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN3C(=O)CCC3=O
|
D10FB2E4DC8166A7_C0CD4AD1837720EF_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)C4=CC=C(C=C4)Cl
|
3A7D91EEA12C2B78_AA524AEF4FE803B2_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H](N)C=C3
|
3CA90155F3E39AD3_C0A4D71AA60DE0FF_6031_DP
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC=C(C)C
|
9FE910921C05769F_ECAB217E973F089B_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(C)=C)(F)F
|
6313D76B40E03881_AE8F8F446B7E960A_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=CC=C3)C4CCCCC4)C(F)(F)F
|
979918D4AED6BD09_54234616AB4F4F98_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC(=NC=C3N)OC
|
3AA9DC777B018ACF_811DE1758A084DBF_6031_DP
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCCCN
|
CDCD60660CFB781E_25E2E04AEF1D2FB2_6031_DP
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)Cl)Cl
|
E69AE2030C8950E6_937D30A6FD8DE632_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C(C)(C)C)N
|
B94AF8F8CB44689B_509F9C6B8E814C41_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(CC)C=C3)C(=O)C
|
0C63D900828AFA23_653668C9C71AED9B_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]3(C)C[C@H](C3)N
|
2B5D2F7C0760D346_EB690B4A2AF15990_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@]34C[C@H]3CCC4
|
57D5B6CC187CC303_B2BEC78932B0CDA2_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC(=C(C=C3)F)C(F)(F)F
|
CCE8AB6F9BE340D1_965CEC470AC1D881_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC=CC
|
FFC5BE91D7E2B6A6_A74D2B89F618697E_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCNC34CCOCC4
|
2442B50298BDD62D_03370439C663D66B_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=C(OC)C=C(C=C3)[N](=O)=O
|
FAE40B0ABAA55FB7_13506E23C194758A_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=C3)[S](=O)(=O)F
|
177C78B119EE0115_68A82CE363B36ACF_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)C4CCCCC4)C(F)(F)F
|
C9EE0E0A25EDCF2D_E68EF1EC551DDBAF_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C[NH]3)C(C)(C)C
|
152826A5C6E10081_3926889B19CABD3B_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNCCC(O)=O
|
6198D42C1B2E76FE_9952CA63A90D625D_6031_DP
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3CCSCC3
|
60864C20A95D9B28_7FC9BEBCD106CD36_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(F)C3)C4=CC=CC=C4
|
D69F046D6BA77DE8_78199635FE327A68_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=CC(OC)=O
|
3D5F77A89BEF6591_72D8FDDF90679C9D_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCCCC3
|
74C546E84D3D82B3_CC3E7344499F6393_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(CN)CC3CC3C4
|
95EC6A04AB03D51C_670EDB34D8B762CC_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(OCCO3)C4=CC=CC=C4
|
3780DC5E996323F5_162038D06156D68E_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CNC3CCNCC3
|
0DAE2883303D77A5_DC187058A4E4F91D_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)CCCC3
|
D7002D8957061A3E_8955A4BFC9B57BD4_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=NC=C3)Br)Cl
|
6A14B9B6A61048B9_FFB6027832DD3270_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CCO3
|
D115B3B3197F125E_D053F5D0DDA73D67_6031_UN
| 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CNC3)C
|
7A222EDAAB1EE1F0_E74F46411A7468E7_6031_DP
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NO3)Br
|
DA2853FBA3CD47C4_A77C4C967F592C57_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)N=C(S3)Br
|
B14DDE8B778E57AF_E69B9BEB7AF4EE01_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CSC=C3Cl
|
24E6A7B021B912E5_35333AA7B98450B3_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3CC)C=CC(=C4)F
|
16B510E1481F2ED9_1C84B95C07F4316F_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(CCN)CC3=CC(=CC=C3)Cl
|
BF3807E6819C6E03_D4B67C885B86DCC8_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4[C@H]3CNC[C@H]3OC4
|
99A69FA0591987E3_CD320A91A0619A89_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCO[Si](C(C)(C)C)(C)C
|
5AC3B924FDD4F0AD_FE11EB212A48B0A1_6031_UN
| 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[S](=O)(=O)CCBr
|
617CE2744823B1E2_5AB8D86AAC79ED70_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(OC(C)C)=O)N
|
CA8C26C8BDF60DF2_25918A34F285EC6C_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CNC3CCNC3
|
27CBA10F0C33CEA9_454CAD4E657A6964_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CCC[C@@H](CN)C3
|
5707D0A3DCDCED41_175B3C3B9F93DC36_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCC[S](C)(=O)=O
|
4F6995D60B75E399_5FCEE44C8349C7E4_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNCCCN
|
25B31204BB5EDFE1_43B1B4F4F48D23E6_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C=C3)C(=O)NN=C4
|
6671AE2667B124FE_A2A2FADECC32D8AF_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=N[N](C3=CC=C(C)C=C3)C=C4
|
FCCD9A24FD5A2E3E_27C393A946CECC0B_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)CC3=CC=N[N]3C
|
8BE8AB7977F8689D_35E3C93CB7BEF093_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=N[NH]3)CN
|
E2DB9D2445D2FA76_684BDD5DD2FF9E73_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(C)(CNC3)C
|
9D3E23336758BD7A_41E24A067B6E1892_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCI
|
4EBE99A2057783AB_C4F07F8A73B9DF86_6031_UN
| 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4C[C@H]3CC[C@H](N3)C4
|
F1A7151934DFB20C_86D9059DFE0CEE32_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCOCCOCCCl
|
DF5B9022E5A697F0_78A6407B374BF772_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCC#C
|
B7E8A5C609DF8CC7_BE5A672E477548FF_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)F
|
6EC8D715E0B1A1FC_82F2188AFFAB2377_6031_UN
| 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34[C@](CCC3)(F)CNC4
|
284FC2C562837F56_B5F91726044EB3E9_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCC(C)(C)C3
|
C395D6CE37DE9C53_138D1E0448E691AC_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(CN)[C@H](CC3)C4=CC=CC=C4
|
60B185D150D1F016_B20967CA31204CA8_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3OC(C)(CNC3)C
|
E0C31B7D63402BA8_AE76B1C89A795600_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)[S](=O)(=O)C3=CC=CC=C3
|
27A158B1CA8C3EC2_2D8298116B84A69F_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCCOC34
|
A9FE094D34621122_A9E19642A0DA23F3_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CNCC(O3)(C)C
|
E0C31B7D63402BA8_CC189F3FD9C29048_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)CCC=C
|
FAADB50B5676BA32_CB5F3E928988447F_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=NC(=N3)C[S](C)(=O)=O
|
D2E9956DAA015680_EE30EF622B482DDD_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3(C(OC)=O)CCOCC3
|
ADEE7CE97BE37CD4_A9A32E8E3A7BABA6_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=NO3)OC)Br
|
B6C80325B4F49804_60386D41A784DE6D_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COCCN3)C4=CC=CC=C4
|
4A115CD64E99A3C4_3CEDE3C4AB16BD5D_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)(C)CN
|
5DC0CF58FAF6CCB3_6E6A32C8B52EAA99_6031_DP
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CNCC[C@H]3N
|
90DF6CA57C827455_8320DBE8E304B221_6031_DP
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=CCCC
|
4BF64963D8351D63_37F25D60D1529E97_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]3N=C(C)C(=C3)CN
|
355DD2328F8BDD31_B2042419350B9BD5_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC3C4=CC=CC=C4
|
92B4FD917DCA38A9_CBE77E3F707301BB_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCCC[C@H]3CNC4
|
2D6D047BB1902E99_956FFF84DC7D142C_6031_DP
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CCNC[C@H]3N
|
6C970AF0164D3406_7AF46B42EF787C04_6031_DP
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C[N]4C3=NC=C4
|
2C92090281F43779_436341AB223B1136_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C([NH]C4=C(OC)C=CC=C34)C
|
46212973AA3CE863_9BDBF570195E6DC4_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3=C(N)C=CC=C3
|
8F1D231FC5324159_76D8EB769563A338_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[CH]=[C]=[CH2]
|
182D436C46E95075_233D88575C5F0CDA_6031_UN
| 18 |
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