smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NC4=CC=C(C=C4)C)=O | 2ED81A91BEBA7066_68C3D205A424CB52_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(SC)[N]3C4=CC=C(C=C4)F)=O | C6BD373041287E8D_604A08D1FFA91749_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC(=C(C(OCC)=O)C=C3C#N)N)=O | 86FEF86BA327A0C0_F9717CCC11496FF9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[N]4C3=C(N(C(N(C)C3=O)=O)C)N=C4)=O | 7EF9DCB111301B5F_4289A8F062B80422_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC(=C3)[N](=O)=O)=O | 57C166EBB3CC7FC3_645CCC7F25F35DF2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NC(OC)=O)SN=C3C)=O | 51B3FC5E282C6CC5_8995828A396C9677_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C3=C(C=CC(=C3)C)C)=O)C=CC=C4)=O | 37E90DEBFE72E347_3FB82DAC587B6ABE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)C4SCCCS4 | FE108130315A274F_C4E9657CF9E78B35_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C3=CC(=C(C)C=C3)C)=O)C=CC=C4)=O | 0B73D456E97B1C96_3ED9088D9124C4C8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=C(C=C(C)C=C3)C)(=O)=O)=O | 92516F4A9FFD226B_6202C4B42FD3550D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=NC=CN=C4 | 1C38B229D16865FF_2D5D2639F011104C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NC4=C(OC)C=CC(=C4)[N](=O)=O)(=O)=O)F)=O | B0BE3B54BC57BA80_3452477D9C607F10_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCC4 | C4741B3C5C3DED89_66ED04873C6519A6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4=CSC=C4 | 22A359405D9C000C_C5081EFF4E7D5BC0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C=CC=N4 | A9D2B5C7C9D70A28_EEC5F38B92B3D68C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)C(N(CCCOC)C(=N4)S)=O)=O | D8AB910C540D50E5_35B35D823A410714_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC5=C[N]4C=CC=CC4=N5 | 7B6863DF9C609DA9_7BD10BC23C137459_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)N4CCCCC4 | BF27A16D336B1C62_9D35D4AE97BADECF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=CC=C(OC)C=C3)C)=O | 15144270BCB66D31_21122DE5225BB3C2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC=CC=C4 | 034073C69ABF7626_50E7F374F7C937D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(CC)C4=C(C3=O)C=C(C(=C4)N5CCN(CC5)C(=O)C)F)=O | 7262062E5E3CB55B_1B697CA899FEEDE0_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=C(C=C([S](N(CC)CC)(=O)=O)C=C3)[N](=O)=O)CC4)=O | 8699D1FE47C6BEF4_22884EF9BA8CC27D_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CSC)=O | 5640017C96205957_EB88EC41B85A22E7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(N)S3)C4=CC=CS4)=O | 8F42AE449650A449_6482CE530CC6DA74_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(C(CC)=O)C=C3)=O | 2050F8EB8A84BF66_6C15AE37362D21FA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)SC4=CC=CC=C4 | 9533A229C1C2B2BE_519169F6AB8C1E24_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)N4CCCC4=O | 6E8FA8FF9CD670E6_77EFF297DA65072B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(C)C=C4)C5=CC=CC=C5)=O | EBDE45862AE916A2_274FB2F250E218AC_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)COC4=C3C=C(C=C4)[N](=O)=O | EF0987C934A043F0_9106D39FD085A532_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(C)=O)C3)=O | 0B9D9E3228000477_F0B80CFC277746EB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NN=C(N)N(C3=O)N)=O | 6D51C1B3A85DB062_7A47043FD1D63C9B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4SC(=NC3=CC=CC=C3)NC4=O | 40DA0C1B5FDBC86E_C9ECCDCA65BB4AD4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3[S](=O)(=O)C4=CC5=C(C=C4)OCCO5 | 8B41D84D15C2CAAD_FE102CF6C074F1AC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C([S](N)(=O)=O)C=C3)=O | EDF578AE6D85763C_ED6FAF67B05CCF4D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)CC3 | AA5EDF51EE02253F_2D72B6A56EC8F1EA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCOC3 | F8535F41DB2BF5A0_0B5F0A497F94D588_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C4=NC=CN=C4 | 5E7AE606B1A5185F_1934F6119DCAFE93_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CCC)S3)CC)=O | 85DCC3812A554AE8_C68529415F2763F6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(NC(=O)C3CC3)SC=C4C5=CC=CC=C5 | 50A252961B7E8BD1_C9D801A1C735CD53_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC(C)(C)C)(=O)=O)C=C3)=O | FF7B8382DB2139C0_7B5620820DE66C30_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=N[S](=O)(=O)C4=C3C=CC=C4 | F44620834A23502C_835113260F431E2C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N4CC(C(=C4N)C6=NC5=C(C=CC=C5)S6)=O)=O | B74A7557D31401DB_4FFEF916C244CD6C_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)C)=O | 3D23728B38FDFA18_F72C52C9E9AEB037_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC)C)=O | D1FE80CAB5621993_066511DF3D366BBB_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)CC3=CC=C(C=C3)C#N | E0851B0488E58F98_0CE1440E3E8F2642_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CCOC)(=O)=O)=O | 9881FDC5261D708F_D536EC7B005FE5BB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[S](=O)(=O)C)=O | 6F030B7906D14725_510E32348371C465_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)C3CCCCC3C4=O | 76D275539AD5FA2A_2413807794A25E34_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(=CC3=CC(=CC=C3)OCC4=CC=CC=C4)C6=NC5=C(C=CC=C5)S6 | AB0AA2C12824FB08_6522D7C3B31B0599_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCOCC3 | B359C96DED4BFBE3_3BF995C44A1261DB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(C)(C)C)=O | E133871933087B65_0962BEC73BAD7096_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([S](C(C)C)(=O)=O)C)=O | A328F81C57B37300_66E6AB721102F5C6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CC(C(CC)(C)C)CC5)=O | F875FA409549A779_043121974C0DBE48_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CCCC5=CC6=CC=C(C(C)(C)C)C=C6)=O | E2FD84C9728DB87A_AE4E1F335F2A5D93_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N(C)C4=CC=CC=C4)(=O)=O)=O | A6BD3A50120BFFEE_01AC24DD17824FCF_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4C(=O)CSC4=S | E6550429FB60097B_CEE68F9E64A76D0A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N(C4=CC=C(OC)C=C4)C)(=O)=O)=O | 49E0FD9CE9F5B003_E63B0CF0FA51F37C_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=CC=CC(=C3)C)=O | 12248BB1ECCBE271_6DB36171DA0384DE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3N=C(C)C=C3C)C=C4)=O | 015375173CD70A27_019CA1423755ACE4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(CC(C)C)C=C3)=O)=O | E35EC675F5FA7F05_90CF17BC9AF361B9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=CC=C(C(C)(C)C)C=C3)C=C4)=O | 01BBD1B3C76972FB_AC7F7C5A3A514123_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N(C4=CC=C(OC)C=C4)CC5=CC=CC=C5)(=O)=O)=O | 0471733A4D779899_C96989E08051D734_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C([N]3C)Br)Br)=O | 86324B4E09881A4B_E8A66BD0C221D7DA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C(C)C=CC=C3)C(C4)=O)=O | 19FC843AC010B908_42C3F2EFE7C5F43A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=C(C=CC=C4)C)=O | 6732B579C78A0EC6_79D8C5F73A2370DE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NC(=NO3)C4=CC=CS4 | DCBBDF77DAD027E9_FFA7327BEA910180_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSCC(C)C)=O | 4AD692DCF18D5C35_CA346638DA87D876_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSCC(N)=O)=O | BF21A5924D91E446_1E2160E0A7990559_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSCC)=O | F0B426EAC25E180E_2DB36451CE246F0A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3CCCC3 | 01C549744C3015B7_D2DFB4B4D4357AF9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C(C(OCC)=O)C=CC=N3)=O | B2D8ECAA8C368017_E2D9E24BFFAE8BC0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](C)(=O)=O)=O | 430A6387B8F4DC10_8485097138B29562_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](CCC)(=O)=O)C=CC=C3)=O | 457D0A1ACBDC3445_58CC35F84FA67257_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC)O3)=O | D4E192047627770A_E82AD1BE129C6F8B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC=C(C)C=C3)=O | 194FC3D688ADCB6B_98B830A5B775777E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNC)=O | 2DD0202311FF7078_E43EA78074072C15_6038_DP | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCO3 | 2C30CB8B02AEB6FC_17EA26614DC54E20_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CS3)S4 | 4129AE213000ABF5_2D4DE3B0A32ED875_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)[S](=O)(=O)Cl | 58E31E34CB82D8FB_535CD62825A6CE11_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)CC4=CN=CC=C4 | 687060B7C0A59D9C_9189514B8C35B7E9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=C(OC)C=C3)OC)C(C4)=O)=O | BBB23A53A67C183D_0425725CA2DFF6A7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C(C=CC(=C3)OC)OC)C(C4)=O)=O | 8844A05DFCCEE48A_9063AD77F4A09996_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=C3)C4=CC=CC=C4)C5=NC=CC=C5 | A0195EDA11AADA8C_BF18A98ED97EC9F6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=CC=CC=C4)=O | 83926BF4AA2261F1_867FA789359CA574_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C)CC3)=O | D1D2C4912F5F9755_544F8E5BC7168FEC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C=C(Br)C=CC3=O | DA204B8561BF47B4_EBFBDF6DEA4F3C4F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=CC4=C3C=CC=C4)C5=CC=CC=C5 | 6D630037DC4D49BC_4D05CFDF0A3235EA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)F | 033F9375AD0AB9D7_001D74C511911AE4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCCCCC3=O | 58B64050CBA2EE89_4CC6744228D7BC0C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=CC=C(C=C4)C[N]5C=CN=C5 | 97B6F83F1F7B7F9E_368EC51E8346F959_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(N)=O)=O | 24639001A00B1EC4_DCC8509931C99DF9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C)=O | D04AAE5DBE6E1CC8_B82C5AF8D9E409B3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3=CC=CC=C3)C4=CC=CC=C4 | 4AA3A5C1C4715E28_9BCF9624AF94E967_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C)C(C3)=O)=O | E9CB3774A132C07B_F021C634E3FAC947_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C([N]3C)Cl)Cl)=O | B8F4B4851B3796A7_169D1D0DBF324ABF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OCC4=CC=CS4 | 30082F9448CDAEE6_7A53ADA12BB2FF1E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)[N](=O)=O)[NH]4 | 9F3F7B86342D7713_76657FE84FFF64E4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N](=O)=O | 3988DC56265A0186_BCC796478C7FC169_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](NC3=C(OC)C=CC(=C3)[N](=O)=O)(=O)=O)C=C4)=O | B37DF16AE8B896F2_D28B8BE74767F14F_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC5=C3C=CC=C4C(C6=C(C(=C34)C=C5)C=CC=C6)=O | E31AE7C215173E83_D42391782AF72DED_6038_UN | 36 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.