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=C(C=C(C)C=C3)SC4=CC=CC=C4)=O | 3F88EDCB041D3102_D456EF9D07E89FB0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=C(C=C3)[N](=O)=O)F)=O | FDCA707F1F52858B_2787289A1B0E5570_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=C3C=CC(=C4)OC)=O | 103AE23CBFD5C017_F91836DCFE7E0FCE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCOC3)=O | 07C6B19603C8F528_5C5F005238374CED_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC=C3 | DF0A17A1F94ED8FD_E76D6F02C20BA584_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC(=C(OC)C=C3)F)C)=O | 86BADD8A0A7833CA_043E10E56D54B5A9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CCC(C)(C)C)=O | 9364EF149E5BB2D8_595BD22E4A6AD94C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)O | 525DE89CC298BFB8_23F17913F27F1C7B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CN4CCN(C)CC4)=O | 75D99F2B906E154A_4FEE78FA13498455_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4CC4 | BE861342B3DFF122_EBB08DCD073DD63D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N(C)C)O3)=O | 4F6BA2D880092CF0_D33F4452E493BE21_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)[N](=O)=O)[N](=O)=O | 178ABCB8BC60CACC_C7B128617FB3ED5A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](NC)(=O)=O)C=C3)=O | 79C483033AA5401F_5F2309C7796ECC52_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC(OC)=O)=O | B741FF76D6431DCE_671723B71097E1BA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(C)CC3)=O | D56C8158C9EE36D7_7BD2557DC24BF397_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)CC)=O | 73767124E82C63BF_828D5EA11C596572_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC3C)C)=O | 7E1FA65FDC2F8241_40AB4F85C871D962_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC(C3=CC=C(OC)C=C3)=O)(C)C)=O | D910F19B13719576_807CD0E8CD8253ED_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C)=O | B042CB55091B34C6_7973BE4DB6035763_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3=CC=CO3)C(=O)C4 | E1DEB41D856A60D7_8DB445619CE6935B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC=C4)C5=CC=C(OC)C=C5)=O | DA32364C4C42BE74_0E2602C07A41894F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC4=CC=CC=C4 | 38095606F0A142ED_CF757595884B42E8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)C3=CC=CC=C3)=O | 1887051A94136172_6F899C313C31F424_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CS3)C4CCCC4 | 5AFA5219082499F6_4804F994E17967EE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)N4CCCC4 | 63CDECBF2DDCC946_BBD45D6563586705_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N=C(N)CC3)=O | 66DCA40E3D2F8FEB_B702CDFD63BD652A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)COC4=C3C=CC=C4 | 7AAA39420CBCE957_FB0D8EE434119FA5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C3=CC=NC=C3)=O | E93DD06BCCBC1DEB_F7B6E7A6533293E8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC#CC#C | 48B069FBBCB3C43E_477497B4A6C0AD5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NC=N[N]3C)C=C4)=O | E183A09BD6C8921C_8372FF36D72F40B2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC(OC)=O)(C)C)=O | 112A08D0FE223114_DF121B18175C71C3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(C3=CC=C(C)C=C3)=O)=O | DA6500B224D58CC5_D43BEC9E5B1C6110_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3=C[NH]N=N3 | 7209EEF0B1427877_F17BACC996D24D27_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC3)C4=NC=CS4 | 1730F394B9E039A2_A8B6371BDF7BEB48_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=CC=C(C)C=C3)(=O)=O)CC4)=O | BB2EB6D9DD89BA2B_2EC1ADD91A5C76E7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=CC(=C(OC)C=C3)OC)(=O)=O)CC4)=O | 4DF4E5CEC49DDFD6_41E66A3B931E7EAC_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(CCC3=CC(=C(OC)C=C3)OC)C(C4)=O)=O | 39668DADBED9AE47_A5C466464D27E314_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CC3)N4CCCC4 | 095F31C5D43A2DB0_02C46949EF406705_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[N](C(=N4)C)C5CC5)=O | C1095B5A0217E82E_0306CC535CDBFFFE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)COC4 | 5CA95FB0C1579D90_3EC1B20C660C87FC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C)C)CCCCC3)=O | E5A6363DE4DCA7B8_126B710A51FF11BB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](C=C[NH]3)N=C4 | CC0FB6A2ADDC7BCC_3156217A2CDD70EA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCOC)(C)C)=O | 252EA6F058A9DEF9_D08F1657156C533E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NN=C3C)CC)=O | F25C58AE94103F9E_9634FDD941A0CF2D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C3=CC=C(OC)C=C3)=O)C=CC=C4)=O | 887431E688DE4FF4_FC895EEEE7C99BA6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CC(C)C3)C)=O | 3EC2EE016ACB4079_BC6C68C7C9D9B928_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=CN=C3)=O | 668EDA160E9E9F71_35646310DB90CD56_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C(N)=O)C=CC=C3)=O | 7F8064B9FEE73B69_D1A7E2960CCDB6E3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC=C(C=C4)F | CD148D86C02C82C5_8A1586B27120238C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C4=CC=C(C=C4)F)C)=O | CC0C38FCCF4FA9AB_585915C3C8A0AED3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C=CC=C4 | 6F2B5FFCFE705AA7_007B6F3CAF219E4E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CN(O)C3=O | FA0ED88F71204E1B_DF942D3510F2608B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)F | E61616817611C2AB_7E7D3165782A5F7F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)OC)C(C)C)OC)=O | 65880AC1FD530056_B447AC3936AE5116_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C)C(CC3)=O)=O | C9060FD95787F4DA_1594F5A61FC8DB77_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=CC=C(OC)C=C3)(=O)=O)CC4)=O | DF4765606AF56172_4E24FA6F1C01E5DD_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC=C(OC)C=C3)(=O)=O)C)=O | C02573D42A2ECA5B_97A3DBA9A0FEA57C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC3=CC=CC=C3 | 88AB39E2614028E7_0150F3C2ABC5DB62_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)CC4 | 5EB69B450FBA4A0F_E13C3518F717C483_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC3 | 5B8F09719FD94A9D_D202F2C11DDB8C6F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4CCCCC4)=O | 32ABCF602F7A1524_B71D60561D799318_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)F)SC4=CC=CC=C4 | 4EB7E797DBCC523B_E045A429594579B4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=NC=CC=C4 | 448CF4917A251839_CA3FC97D995DB8B3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C3=CC=C(OC)C=C3)=O)(C)C)=O | 8BBE5EFC0CDA3E02_4EFEF0B185B10BE9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=C(C=CC=C4)[N](=O)=O | E148A03D06C889FE_034D47246FEFE6EB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=N[N]3C)C=C4)=O | E9D04C8ED54D37C3_1D4D921EE411C0C8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC(=C(C)C=C3)C)=O | 564258FF42264B20_098CAE8EE5BFE3D4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)OC4CCCC4)=O | 0E728C242B60E0F1_CA5F8FCB0C44990B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=NNC3=O | 782A3C02B021E049_9662DBC5C7E2D77B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=C3C=C(C)C=C4)=O | 635472EE138A872B_F93C9C5B04B2DACC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)C=CC=C3)=O | 71ABC117B69AC410_7D66EDA3F6FDDE55_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=CS3 | 1E7D6063D2F91A99_85D373F6689B076A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)[N](=O)=O | 5FB8F0AE9D2C9174_D560C810C4D6595B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC4=CC=CC=C4 | 59188990E731FA5A_E07A5AB694B1C293_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3F)F)F)F)F | B05CD5633AAA4374_360FAE790C11ABBC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=C(C=C3)[N](=O)=O)[N](=O)=O | B58EF04C0DB5B3FA_5EC01B98433A58D5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCCC)C=CC(=C3)[N](=O)=O)=O | 9BB1BA4608A6BE21_471D06F9BEE4D19E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)CC)C)=O | B54E2C07E04C53CE_11FB92D0777BDDD5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSSC)=O | BF87275305661BF2_BA08291538753212_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OC)=O)(C3)C4)=O | 02E2BF96FD510012_3838EB75B99840FE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(C3CC3)C4=C(C=CC(=C4F)F)[N](=O)=O | C52B9EAF6DA795FE_409F01BEDF528F99_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=C(C=C(C=C3)F)F | 9DDD5986BD1F79F1_2DCDC0715410762E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C3=CC=C(OC)C=C3)=O)C)=O | D0E4F1FC388FD2DF_B1621DB5259F6211_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=C(OCC3=CC(=NO3)C4=CC=C(OC)C=C4)C=C5C=CC=CC5=C6)=O | 8C89E49166A5BE5F_B7A67DDF33532C82_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=N[N](C)C=N3)C=C4)=O | B97C110467A08E6B_177325127AA3C45C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCC3 | 5FC551EFF58C4ABE_72CECC3660405CA6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)OC)OC)OC)=O | CE423A3C4B65DA85_76504C5DBC7DFF1D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N](=O)=O | DA7BA030B352F1FA_47E352D9D21C9D16_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=NC=N[N]34 | 8E4AEF04DB119C05_82E69E2401C4CE9A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC(=NO3)C4=CC=CC(=C4)OC)=O | A6932341B03BFABD_D7030F87E6EDE882_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)C)=O | 0ADFAABA0F455D31_3D6F7619ECC4BE17_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C=CC(=C3)F)=O)=O | F949A9FA2747507A_52F528162717CFD2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[S](=O)(=O)Cl)Br)Cl | A51C05CACE7FA237_85212C82F295117D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=C3)C)=O | 2198ADD5C56CAB05_780A2A493C01EDDF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[N](=O)=O)=O | 67D85C80C3E404A8_5645F9F1188AABFC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=CC(=C3)C)C)=O | 72092786031C5148_0C6A8087F9231F63_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)CC4=CC(=CC=C4)F | A6E7F836CB7D488E_7D55ADB9AE094CC3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)[S](N)(=O)=O)Br)Cl)=O | 66029FB7C456D380_821E2F1B76621370_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=C(C=C3)C)=O | 4C3091A689DF021D_D6471EEB0A014CA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)C=CS3)=O | 1BD51584AF36BA70_47BF61D49D9B4920_6038_UN | 24 |
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