smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CCCCC3
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B60F4AC3FEB91407_B104CDA144A27E1B_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)CC(F)F
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98F8DC574060FBEE_F35DEDB4D116B7FB_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C(=C3)C)C4=CC=CC=C4
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3280202741A2FF19_45C88E9C0909001B_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3COCCN3C
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC=C(C=C3)Cl
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B79EAA36D8BEC98F_7C24484F63D40D0F_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCOC3=NC(=CC=C3)Cl
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B8742B5782147264_B0C4588F65E0ACC3_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(CC)C=CC=C3OC
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4E870D41FAE8DA0B_931D66C01D560295_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCC(O)=O
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0B5E0C55357E7FF5_9F82964518026185_6031_DP
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60C9505258723140_08830CF37720BFAF_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl
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AF09E31CA9817B66_BE60E2BB7D244B05_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(N=C(N)N=C3N)N=C4
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2A7FCA826FFADF79_DCCDBA65EE1B4090_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCN3C
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E34CCBCDDD2123BA_D8CF7AB89FBAF2D0_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC5CN3CC4CC3(C4)CO5
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A4BD0EA11AB70810_7D8AA566DD698C6E_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3C)C=CC(=C4)Br
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9970CD1A010065C2_E5A47DE0A11EF8DE_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C(=C3)I)I)I
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100896A32440F4FF_003F1CDB1942E1DC_6031_UN
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92351995F138678C_22EB76573BD48299_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NN=C(C3=CC=CC=C3)[N]4C5=CC=CC=C5
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090A5861BF33A091_2A9812A3AC378740_6031_UN
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64B0BF1371AC7A24_5DF7723CFBF69AA6_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](C(SC)(C)C)N
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F504F13572C154A2_6F7DE52D298210C2_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](C)C=C3
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2B63E6F4104678AF_3E5F3AC01B94BADB_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN)CC3=CC(=C(C=C3)F)Br
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72B630067DCD97B7_27819C372C6D1D5A_6031_DP
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN)CC3=NC=CC=C3
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12A747E597283027_50783DF6BC9EF9C2_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN)CC3=CC=C(C=C3)Br
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363BF20F9B4F506F_173946CB82636600_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C#CCF
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A8738CD448FE5B1C_A79566331CCDC508_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC(=C3)C(C)C)Cl
|
067EBD1E4A1CB1E3_2A903ABB3EADDBD6_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C(C)(C)C(F)(F)F
|
86B3FC50E26FD395_E2975795EC3DDCD6_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COC)CCNC3
|
C566B64FFD6BC38E_4D7FC1F796EC224E_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3N(CCC3)CC4C(CCCCC4)=O
|
E786457F359B6C85_8129BA34E58F7D8F_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CN=C([S](C)(=O)=O)N=C3
|
6420AD49B548D30D_A1AF317673E5E5DB_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CN(C3CC3)C(=O)C4
|
4CAAC8A63006E867_286FEC5542B8E5DA_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCI
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15193A7B144DC1FA_779622C19E133669_6031_UN
| 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC4=C3CNCC4
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62A6EB7F44A1B226_C6F7E78229EFD890_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3OCCN(CC)C3
|
B741BA0633086C74_4477B5E9D3B6A654_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)COC3
|
5D0734899BCCEFD5_21ED3A67AD80F52E_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C)N=C3Cl)Br
|
742A4CDC3034C021_1A23DCCF75117BA9_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC5=CC=C(C[N]3C=CC4=C3C=C(N)C=C4)C=C5
|
C9761ADED076286A_7BB33E7767AE6018_6031_UN
| 31 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)CCCCC3
|
21D5463AA52C6306_09CBA8B8478CF44B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC(=C(C=C3)Cl)F
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C6E7061B3ED29A29_2B4BA90B512DF082_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)NCC3=CC=CC=C3
|
3BC574E6140B837C_3FFE11E926232E64_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CS3)C4CC4
|
E2CD80FFCA4F25A7_744B3CEDE1E41C0C_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCC(C3)(C)C
|
C395D6CE37DE9C53_8A33284C25FB6371_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N(CC)CC)C
|
1C74447F768F5F53_59ADDEC40C225921_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC[C@@H](C(C)=C)CC3
|
2D62553BA55C2D8E_54BE2F0A7AE39322_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N)C=CC=C3Br
|
A29F41C2CBC74E62_F4BEFEDA1F570850_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(OC(C)C)C=C3)Cl
|
A0DE5163D9C7A36C_DF4CB4CAC898E1C8_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]3C[C](=[CH2])C3
|
DD640132DBC46AFF_F3C05B35FBEDA08B_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC3COC4
|
14EA939A4CE4231B_2466CD70C784551A_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3CC[S](=O)(=O)C3
|
4E188755D8B80C31_44F0BD08EDE7FFC5_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN3CCC(N(C)C)CC3
|
F779BD71D80A5E1B_42347884CAA6D4D5_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCNCC3)CC4=CC=CC=C4
|
A1EDC0C6646C3874_C9ECEFB8C452DBD0_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC4C(C3)C4(F)F
|
AC1B7D99B3195CE5_378F2D4DEC65E891_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4(CCNC3)CCC4
|
5372C57BB27D02A9_E94C397C6196A2D7_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CC[C@H](N)CC3
|
19724AFC8BC4E412_4294E1324A975522_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(NC)CC3
|
E4D8A60BC242B3C5_63D6BEB9E41B5F11_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)(CC)CC
|
386B40F70CD2BCC6_295CF1AC7D75D152_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)COCCN3CC4=CC=CC=C4
|
C4A44916F99EDAD2_2D7BDD933CA2FA06_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C(N)C=CN=C3
|
46D2B505C545CEBB_7E270EBADE4ACB08_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(C)C=C3
|
7A996F6FC31FB43B_0F285C0C3B8A1649_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C=C
|
072891341125914B_2778D630A208FCD3_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCN3
|
8488B8BF012C6F20_B4C5F4A53A53ED00_6031_DP
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)CBr
|
BAF979A1BE1E4E13_98802B9E028FB5EF_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC#CC3=C[NH]C4=C3C=CC=C4
|
6CA5622C08B9ACF3_02CCB5A86B904038_6031_DP
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCSC(F)(F)F
|
2F6D254F9153A6A7_F8AEFA2709C8DADE_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=C(C)OC=CC3=S
|
54AB4083F4709706_1E2BD6CC2A0C1FC9_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(=CC)C
|
A66CCED5625CF397_CC3263DE7DB8DF51_6031_UN
| 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)CCOC3
|
3C7192E8FADDA3D3_E58C135D4218739B_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=C(C)O3)C
|
084041F8AB0383F8_D15CE3E84EB6DFC2_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(C(C)C)OCCO3
|
E93CA0ABD6379013_CD6BD486AC35CE1D_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)(C3=CC=CC=C3)C(F)(F)F
|
EBD480456FF3FBEB_1770B8BC6040DD63_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CSC(=N3)Cl
|
3393D99453EF0A3C_5A6D71AB28338E43_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=C(N)C=C3
|
C72671DE71C97E36_08C58B39E73E9DEC_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)N4CCN(CC4)C5=NC=CC=N5)F
|
B74F7BA6D95FDE18_6481DA43425F57E4_6031_UN
| 33 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCCCCCCC3=C(C)C(C(=C(OC)C3=O)OC)=O
|
3459AD8D1EC389A7_3D5FED35F6DB5C70_6031_UN
| 36 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C4C=CC(=N[N]34)Cl
|
7EDF943DB5F1FDBF_397C09097453DB4C_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CNC3(CCC3)C4
|
7C88CE65DB17B522_D171C91FBF945355_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NC(=N3)[N]4N=C(C)C=C4C)C
|
1F29A8D303C44AB7_F9A19304B5C3A26E_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC=C3)Cl
|
E6D2B44FD153D082_F0116EBF910BC97A_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCN(C3=C(N)C=CC=N3)CC4
|
ACFBF233063B218D_D98DD9C3EAD5AA5F_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCC(C)C3
|
BB2FA31AC7F5D742_B3A5B2F43C1F6B03_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=N[N]3CCCCC3=C4
|
72F36A31C1ECE9B1_257E834833CD740F_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3CCC(CC3)=O
|
D5209EF0CDDB47D6_F2C8DE7B5ED2DEC7_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC(=C3)C(F)(F)F)O4
|
B6E15360FF14C952_80A89F07C4BD76A3_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC(C)N(C3)CC4=CC=CC=C4
|
05A198A0B33CC947_79E2F5B1C6A1097E_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(C=C3)F
|
288CB9F0CA44EBCB_EBABAA8EF58EB5B9_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCN3CC4=C(CN)C=CC=C4
|
27E0520C9408547E_DE4B890538AE0C2A_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC3=CC(=C(OC)C=C3)F)C
|
2145F711EB01F67C_6803A0E8F11F4006_6031_UN
| 26 |
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