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)CCC(NC)C(F)F
|
11E792C97EEA060B_2304533FCCD66F36_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=COC(=CC3=O)COC(C)=O
|
52AC3228BDB5492F_AFC3778560A0A12D_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC4CCC3C4)C#N
|
40FC0FDD96B7A74F_DAB983A93CF3F42A_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(Br)SC(=N3)C
|
3839AFEB2F791C5B_D17D2B6B29C50D55_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C(OC)=O)C
|
895677652CBF0045_D30D02E1C5172DE9_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)I)F
|
17815B95EF0B899A_5CB042E6EC71832F_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](OC)C
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1EC6B6F617D246D4_F9A334C2B46006DB_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN(C(OC)=O)C
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88DE8B0C8AB7BE58_FEA1AA8E590AF98D_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(N(CC)C)=O
|
F032659D7DEE582D_B122A947D1EBFAB3_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCSSC3=NC=CC=C3
|
64F62CE55A6DCBAC_E3D22FE444AA7D1D_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3N(CCN(C)C3)CC4=CC=CC=C4
|
719291FAD50F64CC_C5158B63D1F8DE3C_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)C4=CC=C(C=C4)C(F)(F)F
|
45F9110DBE48BED0_7D18F83D0CE29E83_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(C[C@H]4CC[C@@H]3C4)C#N
|
273B46646C0A5736_6BB3D5C60C8E8335_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CCN(OC)C)C
|
190554E0BBC407D8_738705FF5E46EA41_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=CC=C3F)Br)Cl
|
79C964CC4F15EEF8_2E5A09967BBED19A_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(C(OC)=O)(C3)CO4
|
25B8B80D862C77CA_1E6D38000AD0B740_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(C(C)(F)F)C=C3
|
7C7ED9DD4441DC31_A146F028FFA2EC62_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(C(C)C)CN
|
99587EFB0ED9F84A_D5E4CF5A7869CA34_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)CC4CC4
|
7974626AFFFEB1FD_5BC738417503CC12_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC[S](=O)(=O)CCBr
|
4F1943DB93B21784_969C95BB907B7A13_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3N(C)CCOC3
|
D66108EEE63AB684_3926085893454C75_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCCCC3=CC=CC=C3
|
5AB2D747B16BCC03_F57F8877CB06940E_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCSC3=NC=C[NH]3
|
DC9A91244B90388E_FC882D898025A13E_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CC[C@](CN)(CC3)F
|
588DB78EBDD6517A_0B7EF6AC49E5F558_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3OC(C)(CNC3)C
|
6274D9894D0FC5CF_31A11F6DBEED9412_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN4CCC3(COC3)CC4
|
A16E81299BDDAC1C_AF819D1BC2B9F9E0_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCCCN3CCCC4
|
E2F21F80D9F1C2C4_FC11598265710347_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)C(C)C
|
6D38B9CA54C055DC_49691B8E3FC5EBBC_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(N3CCN(C)CC3)=O
|
602E9A8F620B42F8_2CA0782C01702D2E_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=C(Cl)S3
|
A182F8E459BEDF88_117E76B77703334E_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C([N+](=CS3)CC(OCC)=O)C
|
9F788563EF0F277E_81868BB64CC74A82_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H]3C[C@H]4CC[C@@H]3C4
|
C5BD12A23DDF2820_E51979B417E9E70B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=NC=C3F)F
|
843C003B42A131CF_0DA0532B44965929_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN)(CN)CN
|
EEF053453724003B_3F09EBE7F820B93E_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]4C[C@@H]3CC[C@@H](C3N)C4
|
33F25049F39FB4CB_8920416FBCC6A810_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCC3CCNCC3
|
BBA23CC566CC3C24_4646AFC0A2965F83_6031_DP
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC(NCC3=CC=C(OC)C=C3)C
|
8A3CE66098AA7CEF_ADD0AB5AA8BA538D_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NO3)C(F)(F)F
|
7FA1101F71FB813F_90A819E10FB9D4E1_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC=C3)O4
|
E42666683683E3DB_58BAA92A9B053AE7_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCCN(CC(C)C)C3
|
52CC38FA11E5DD50_CBDAB8E47ECCE925_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(O3)C4=C(C=CC=C4)Cl
|
AF78948F66ED1AF1_C48DCF987A2A8CBC_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC3=CC(=CC(=C3)OC)OC)CN
|
429BF2C99441FDBE_A39A1C18310F73FA_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=C(C=CC=C4)F
|
53A3D0506615ADC6_3A123E01325314D9_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCCCCCC=C
|
A9927C04C3B371F7_E21871E77838F0CE_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3=CC(=CC=C3)C(F)(F)F
|
F8E04FD197F9D805_BB7BDB253037CFAE_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CBr)(CBr)CBr
|
CD41040C01BB5D83_3542CBEFD28D1EB2_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)C3=CC=CC=C3
|
076CCA5603ED76B0_6C09103B6D7FE70A_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CCCNC3
|
E4A69FF6AB80C1C2_89AE77F07AD1CE9B_6031_DP
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=O)OC3
|
7C7DE6BAC5F3578B_6600FB0EF8AE0108_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)CC3=CC=C(C=C3)F
|
746B2FD39C0B2693_28DA3F78A4FE4760_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCSC3=C(N)C=NC=C3
|
211E7D1BA724C21B_84767697FF5AF116_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3CCC(N)CC3
|
6E99829627129C35_DBB1D916E63C675B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(SC)C(C)N
|
97711CCB09CB0DBC_F1CF019631587D30_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)C=C(C=C3)Br
|
FD56F8FD282F86C6_A5C00A662FE129F5_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC[S](=O)(=O)CC3
|
4733F49C9DB7F50A_1C84A8852B4C549B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(Br)O3
|
2FECE27FCA9C7FD7_0A7496557AD5884C_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)B(O)O
|
7A5F7ECB687CEDF5_FEA92C794BC3028D_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CCCCN3C(C4=C(N)C=C(C=C4)Cl)=O
|
1074CF738995F4D5_DA992E15EF11FB01_6031_UN
| 31 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C](=[C]3C[CH2]C3)F
|
F2A7AADC2383AD9B_B7804ADEBC2C1B20_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=C(CC)O3)C
|
5B8D2FEC1A494716_26363C9A2211B468_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CSC4=NC=C[N]34
|
A26D0BC3C30BA4F4_5138D6B2D5C2E41B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3=C(C=CC(=C3)Br)Cl
|
0E7E32587BCF1124_D1F7E3BA9918A9C1_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCSC(N(CC)CC)=S
|
D3DEA749BC7B3723_45B1A01832BC6DE8_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)C3=CC4=C(C=C3)CCCC4
|
1AA512B434E2861C_CB6C71DCF740E52B_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(CC3=CSC(=N3)C)CCNCC4
|
7D47D291454D32F9_7F8AD1C5278A579B_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(N=C3)C=CC=C4
|
479807875556E029_588B9B22706B28D1_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC4=C3C=CC=C4
|
FC041CB6493B837B_40C36304DCFF2792_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)OC4=CC=C(C=C4)I
|
96B5115F20A712A4_2C1E80B56573A80C_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4N(C(C3=CC=CC(=N3)N)=O)CCC4
|
F8C8565757513F7F_8C36AEBE3F307CE9_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C)C=C3C)N
|
38DA3C4D9E392AED_80017B1F7B4ECB80_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](CC)C
|
5AA15616209AF202_73803DE90693619F_6031_UN
| 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)C(N)C3=CN=CC=C3
|
956B55DB3A0A01E2_D9759C66A53093E0_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(CC[C@H](C)C3(C)C)C
|
8CD2C37B89ACCD7B_1FFC685190344A86_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN[S](N(C)C)(=O)=O
|
85CC0DEE11D35DA6_E5CD5BB396C4CBFC_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC(=C(C=C3)Br)F
|
9DAF75CBFC0D6613_860F93E789C36D19_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(CCNC)C
|
7064073655804BEA_9C8113B78F383CE7_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC=C3)C(F)(F)F
|
7BA71600EAA76FDC_BDBE56E3843C69F4_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]3N=CC(=C3C)N
|
90AF800AD1842123_5BCB51A721B300F1_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC=C
|
2AF1182B5A9C524C_D4F1F359F36E310E_6031_UN
| 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCC(F)(F)F
|
0E44272D2F464DFC_EA24F3FB73511FCA_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(C=C3)Br
|
AADB6F1C2E357DF4_10A791396DC3F101_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C=CO3
|
957ADA1F2ED0CA59_CE5825F970289E0A_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C3=NN=C[N]3C)N
|
9E8B121D3B99F2B5_204BB0223379CF7C_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC34CCNCC4
|
8FDD7090AD263906_8CC90B090A0C0EF6_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C=CC(=C3C)[N](=O)=O
|
7409708B01CE9E43_A9059E570022278E_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=C3)Br
|
905E81F8FC7D9176_1BF867D4263B9CAA_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=CCl
|
E9C645C9C480CEF5_3CBE1197894EB290_6031_UN
| 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C(=CC=C3)Br
|
86B5D23587E9DF47_87C9FAEFF6AEDF8C_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(C(=C3C)OC)C
|
934BF9A0C997D653_1ECD8C355517502E_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C=CC=C3Cl
|
473FB6DFF9932251_F3C601AFF3353337_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNC(=C3N=CC=CC3=O)O
|
D1E7B1060C688EE0_5787A1E6C3CB1A6E_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)OCCCC4=CC=CC=C4
|
B71B26238608535B_2BBA3CBDC53E2B5C_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC(=C3)Cl)S4
|
C9B67561EB98F55B_E572FB5DFFEE57C5_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCNCC3)C4=CC=CC=C4
|
1410FB6426E6FB37_C35D931D4225D65A_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(OC)C3CC3
|
DFDF67B58A0AD322_23C0BC99CAF7C1FC_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(SC=C3)Br
|
9A1A92F23EBBC87D_BEA47AA8973AFA8E_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC45CC3(CC(CC(C)(C3)C4)C5)C
|
42310FF66BEE41C7_B741FDE714F6E22F_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CNCC3)C(F)(F)F
|
8D58AEBD802F5A67_745B5F295659D61D_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CSN=C3
|
0FE8BFCD67D7B447_66DA595A41EC7D68_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3OCC4=CC=CC=C4)OCC
|
3692F797A8933B48_959430800B6F5C30_6031_UN
| 31 |
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