smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2(CCN)CCNCC2 | 26516F3EBA12499A_5210E45D4C0E4719_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2=CN=N[NH]2 | A30BA87EBE46EAFA_0275CFFDD1A5A7A2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3(F)COC3 | 2778011425C02CB9_544018A0775B5C48_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CC(N)CC[S]2(=O)=O)C3 | 063C938215D07E9D_62BD1C523EC1D80F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3COCC[N]23 | 58DA57F74D7A8DD0_F3813725B663B7E3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C(F)F | 1A473955F7B31C6E_4673AEEECABCBAED_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC3(CN2)OCCO3 | 5A4BBA97F964E697_EE1594894D801B3E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)Br)Cl)F | 54FAF4FD32ACF59A_D94D6D6476C0BC6B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)C(C)C | 32C1E000674E94B1_E973E2A34004312E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCCC[C@@H]2NCCC3 | 717D6D5124B66D72_6D3ABEBC4500A417_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(COC)OC=N2 | CF669791BCAE7A93_12B63338265F22AE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(CC)SC | 202945BC2EB7A88D_92C5284A4EE6CA5A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)F)F)OCC(C)C | 0C20983B03BF100E_DCE0CB599AE5FB61_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC3=C2N=CS3 | 34EC50111D94F54B_FA8873E55768196F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCOCC2 | 52DC34B866616020_7A8E5B715B90251D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(OCC)OCC)C=C2 | ABAEE5FA326A5B9D_0AB2641D80B74EE6_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC(C)(C)OC2 | 0E7F0954E9146357_2733A2938589548D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3OCCOC23 | A58240D7662BD86D_122A59C0CFFF71F2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=CC=C(C#N)S3 | B2FE47F1B18DB00B_67FAFB8B86DFAF1A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(ON=C2OC)C | 16AF197AB23DDAEA_E47D065DF705CA8C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC[C@@H](N)C2 | D6501EAEC999819E_9C85A27773933C71_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCCCC#N | C5302B4350332734_172C60E512E69EDE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C4=NC3=C(C=CC=C3)O4 | 0C5C7B1785E4262F_25F166F8FA232332_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=C2)C(F)(F)F | 641FE3564B00D08D_2F051BE2313755C9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3CCCC3 | EEB6AD31633F7F6E_ADC1EE2667A6AC7A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC=C(C=C3)F | DD334106F0D72CAB_F077E6B573092311_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNCC2C | 52C7087CD04326A7_5A69A42E01D01B40_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC3=NC2=C(N)[NH]C=NC2=N3 | 0CEAE38FFB79830D_4C1ED044CC07CED5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(C2=C(C)N=CS2)C=C3 | 607BB6BEBA28DDF5_84B8755B6FE94C8F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)(C)F)(C)F | 82C99DB68A5ACD54_7146B68C47C05F18_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)N | 72920D98A4A8B1DC_649AA92F66722DFF_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCF | 54087370C34AD105_0717E82765B126C2_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)(C(F)(F)F)C3 | 09D4093783120651_D4DCE834343BA09B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC[S](C)(=N)=O | A976AC0478F65CB7_15D931BE313E57A1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCC2=CC=CC=C2 | FC9999CDF4AD283D_7205C558175279F9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCC(C)(C)OC2 | 45A01B52034010BA_707BFDBD330C6393_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Br)I | A87FB3E4E627E570_D0685E0B8B83CF67_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(F)(F)C23CC3 | 0F01D5D03332E5CA_F5D258058A9B3DB7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CN2C)(F)F | E0CCCC6AD67392B0_9F11E79A97B0EA3B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCCN | 8090A0BD1FD6D0DB_3CF18BE3FF490A6F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@@H]2C[C@@H]2[C@@H](N)C3 | 33E38972DDC7B610_8B25FD678C503F8C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(=O)CC2=C(C=CC=C2)C3=O | 1D242B3E3A56231D_88256685789D5849_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(Br)[NH]2 | F654EEFB2033DC1E_C2617871DB178742_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CN=C2)Cl | 53D3739670F6F7C7_5EF71581E8ACE4F4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(=O)CCC#C | BD1AAD2FA885B59D_56AF8B976BFBB9C2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(OC)CN | 1A14E9940FC273DD_8E88325A9FF338CC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COCC3COCCN23 | 06E6ED8FEA2FDBCB_2041B7E3B8D47C91_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OC)C=N2)F | C2B28282F274EA20_233A1E90D3FDEFC5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)COCCN2 | DBD34E2784174F19_7AD889C4C68FB81F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)(C2CC2)C(F)(F)F | E900A84FF3D0C57C_0F459B28716C79CC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)N(C)C | C4B31614EF6847C4_DED19BDEE197101A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(OCC(C)C)C | A76966DE1602EDD1_8C6CBF30F42BBE14_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCC3=C2[NH]C4=C3C=C(C=C4)C5=CC=CC=C5 | 53629967DC7574D8_8E6F90B514D13340_6031_UN | 33 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CNCC(O2)(C)C | D243572D8A4D3249_A42D0B78B728B693_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OC)C=C2Cl)Cl | 01CD95C4EB833322_2682E1345421CC09_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCC2(F)F | 8E044B1526659B31_96FFBA49A64F7F31_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H]2CNCC2 | 8836F8C3545A776D_08E8659B56E7A3FA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(COC[C@@H](C)N2C)CN | 0217E109D23BEC95_3CD096F99C3BD70F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CN(C2)C3CCC3 | ACE463B86AF4EA7B_053202CBFBA80740_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=N[N]2C=C3)C#N | 76AC5712AC9EF5F6_864A6634819CE046_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](N)C3=C(C2)C=CC=C3 | E8CAD607760756AA_475DE467FC6F6517_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2NCC3(C2)CC3 | E5E8B72F0F5FAE31_1C3953EE1E6564C5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC(C)C)C=CC(=C2)Cl | 2B0FE1F2E2169C64_1C2A390B71E10EEF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CO2 | 368837DE4E661BC5_7BCB4E1BDB5839E1_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(=O)NC(=O)C3=C2NC(NC3=O)=O | E60F6EAEF9BF80DE_07EDD15BDC5A1AB7_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(N2CCN(C)CC2)CCN | BF26EFB13EA540E9_B435EC9FF386EA11_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCC3=C2C=C(C=C3)Br | CF84279D920997D8_ED730625E87AB228_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN[C@@H]2C[C@H]2C | 9AFA7F4E0173C471_17D66BA0B43AAC46_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC=CC2 | F7266E25A9ACC923_058EDDCAF093DCA0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=N2)S3 | 6FB15449590C202D_BB679C60379CCFC7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN4CC2=C(C=CC=C2)C3(CC3)C4 | 93C049E024CC5650_244AFD9E3E6A787C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C]2(CN)C[C]3(C2)C[C](C3)(F)F | C1EDCD886DA9F39F_9AFBE0176E1FD00E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C(=O)CBr | CC28C78FB79A0ED4_A82ED32D139189AA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OCC)CNC2 | 9AAB4A9ECED0F301_ED634F164BB3536A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C(F)(F)F | 168E1DAF444F1339_9895977D9B476107_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C3CCNC3 | FC89B2BEA75FE296_DC4082FB52F80891_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)NC3=CC=CC=C3 | 20CEDA294996ABC1_3DBBDB4BE52E262F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@@H](N2)C(F)(F)F | 2F01FE53BC588845_365F1D87776DAAB2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC)NC | B6A54A8C4A1C2BD5_85E253459B78A095_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCC2(F)F | 1961AF2BBD04B944_6D7ACB9B9C33A919_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2CNCC[N]2N=C3 | F1F81EA2D7AD9484_2A3EE1A0B1B87BCC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C3CNC3 | D3656DBB86A65E12_D3C88C9CD33337A4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C2CCCNC2)F | 67EA839ADDDC1BC7_F57CDB6E790F6A70_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCOC2 | 9BCD739111093AC2_106845C467F150AB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)CN | A876EF139D66E543_389737E313BF4F71_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(C=C2)OCCN3 | 523624C81FEE37CD_ABFA53BB332D5287_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCNC(=O)N2CCOCC2 | 74DE996B6B9ED7EB_25F99788AA9CD739_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(N=C2Cl)C3CC3)Cl | 4C10F4F162BAF331_65D8BB34187224CA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCC(F)(F)C23 | 11D8985654620301_8B7C58FA9CCC35BD_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C)(C2)CO3 | 9FFB81B3F87A2940_12BF7ABDC500A210_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC3(C2)CCSCC3 | BE4E394354127B8D_B18B6EAB1A58E1A3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCC)CC | C371C5FD1835CEEA_672A94D56DFB5FAB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCC23CN(C)C3 | 9F4783662574D141_04B94286827D6A9D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)(C)C(F)(F)F)C=C2 | 242FB05F816D902D_45A2E6FAABC76D74_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)NCCC2 | 823BE8FCA08EE83C_34F675753F89F27E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CCCCC2 | 9FEE3A795891C075_AD67AE3E83DBBA8A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CN2)C3=CC=CC=C3 | 45C28CE7D4B812BA_1D595A3BD50D0C04_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(=O)C2 | B72DDC4E97FA4A8E_F5C6E2D9D99CD18A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)CN | 5886771524DA8C98_F20C6DB24E59259F_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)N=CC(=C2)N | 27C427192439E286_32ABA8F925ABB0B9_6031_UN | 21 |
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