smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)NC(C4=C(C)OC=C4)=O)=O | 1D64B62946168A59_C0268666391B8119_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CC(CC5=CC6=CC=CC(=C6OC)OC)C)=O | 0C1B518AFD936DB5_A33C3B2441BCA17E_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C)=O | 2AB4FCF0FFE6F2C0_E74BC18D39BF4AF5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=CC=C(C(C)(C)C)C=C3)(=O)=O)=O | 221A10FA2CFF421B_0DB2949967E2C02D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CN4C(=O)C5=CC=CC=C5 | 5B2E010655634A31_2C1428775183B7DB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4=CSC=C4 | 6104EF2A6C43365E_1AE54C846985D643_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=C(OC)C=C3)=O | 10728C0164DA3F79_331350CD6D9DDEA5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(B(O)O)C=C3)=O | DD364F0661DFEDDF_626719167E19348E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N[S](CCCC)(=O)=O)C=C3)=O | F115CF7D8DF4B063_41524E0D6A59F499_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N[S](C)(=O)=O)C=CS3)=O | 680B847124C5F5F4_C149F8DC4C9C3DA6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N[S](=O)(=O)CC4=CC=CC=C4 | AD106FABD4D82860_ECBC4F8C465EEF1B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N(C)C(=O)C3CC3)C=CC=C4)=O | C507A7DE406B56C8_BC91AAC97260166F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COCC)C4=C(O3)C=CC=C4)=O | 031B8C28AB72C137_E3BB89093A51E524_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C4=CC=CS4 | 5C7E2BDDC4CA1EDA_113FFE593D754C1E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(C(C)C)=O)C)=O | 268E19AAB16357F7_CA42D95CDB4249FD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(C)C)C=C3)[S](=O)(=O)Cl)=O | 11BB05F2BAA5803C_555E78CE6A4059B4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C=CC=CC3=O | B2396AFB514B1636_A406442CB973E162_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=CC=N3)=O | 31077741E5AA8F08_51AD73DA9D862F5F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3C(=O)CCC3=O)=O | 533B786139AD94DE_9C868D567DC502B8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=CC4=C(C=C3)C=CC=C4)=O | 5E1B6D6E8A745CC7_A3AA0D9B2EBEEF20_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)N[S](=O)(=O)C4=CC=CS4 | 6857BA254579A254_FFD43AC4C4A09871_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3[S](=O)(=O)C4=CC=CC=C4 | 50FFE11AA989525A_5F72A7117A5340B1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3[S](CCCC)(=O)=O)=O | 77E0815372632E93_BE81A983D1C1425F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)C)C(C3)=O)=O | B9B9FB124CC257EE_CC6E3E954264E39C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCOC)C(C3)=O)=O | D2224E59EF525CA2_AE8AC67EE4EF6C43_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)(C)C)C(C3)=O)=O | 901C9C2FFB3F0803_C41403E8A8D7423E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC)C(C3)=O)=O | 10F8CDDD91190B0E_31C5039735400299_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(CC)CC)C(C3)=O)=O | 35412F8A5B9EACEC_315C9B3F026C886B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=C[N](CCC#N)N=C3C4=CC=C(C=C4)F)C#N | 2025809000E064F5_B1FFD030069C9666_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)C(=O)C4=C3C=CC=C4 | 1A66B11054D52FB9_49DBE0E9A7D62E1F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC[S](C)(=O)=O)N[S](=O)(=O)C3=CC=CC=C3)=O | F2F675751B93F801_BEB635F9968822B0_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N(C)C)(=O)=O)N4CCOCC4)=O | 8884284E00C57D59_C5169E70AE647EE6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(CSC3=CC(OCC)=O)=O)=O | 41A86AF64B7AE1AC_C1103F0F2F1C3E33_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC(=C(C=C4)Cl)Cl | C7A012FA1E6610D6_66DE59DB819755BE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC=CC=C4 | B78CF0E3D93F0C50_DE809B815A50974A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4CCCCC4 | A4D4B27FD436DA73_B8E86B1B3B3FBADA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NNC4=O | D5C94F59E29F4FCA_535DE5A6756C5731_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC(=C(C)C=C3)C)=O | FD06B87A9DBCE02D_0470D64C7139E3EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC(=CC(=C3)C)C)=O | F1068B7E0525F040_66114CE84BCC4CC0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC=C(C=C3)[N](=O)=O | C31EC16AA2A4990C_D5EF0236D1FAB871_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC(=CC=C3)F | 837400149387C3D9_C8045CB925B4F371_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC4=C(C=C3)C=CC=C4 | 5DCC5C52A86B8C9F_CCEB09B607976F95_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(C)C=CC=C3C)=O | 3250563C6131E39B_B541F4975810FDDE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5=CN=CC=C5)CC6=CN=CC=C6 | 949273670BEEA03B_2F767A0FAF3C64F2_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC4=C(C=C3)OCCCO4 | 37DA0CE14A2FAE3C_A28B067E0827ECA3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)[N](N=C4C5CC5)C6=CC=CC=C6 | 09F7837A411A5D1A_F4FDD8F6FDE46F8A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CCC)C5CC5)=O | 0D617A60F87574B6_484E30D5C8253549_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C(=C3)Cl)I)=O | 2331C516F6D7A528_38BC45B34B3E81E0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=NC=CC=C4)=O | B459B0D344B7C2EF_3E0E6D653ABC1771_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CN=CC=C4)=O | D855C6E5939673F3_63B017552AB66B72_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C(=CC=C3)C)C)=O | D21B7E77AF5C785F_D395DA6D750BECDA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=C(C(C)C)C=CC(=C3)C)C)=O | 73037FF1D871C9FE_9A81AA82C85A10D4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=CC(=C(C(C)C)C=C3)C)C)=O | 7E8B3A92BA358BDC_78E42EE1A74E5A09_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)N(CCC4=CC=CC=C4)C(=N5)S | 46FCE94DEE5C267F_D6C0171030514AEE_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C(OC)C=CC(=C3)C)C(C4)=O)=O | C1B7DFFD1AA145E6_7F0A351261ED1597_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC(=O)N3CCOCC3)CCCC4 | 627F9AE2992FAE47_6639DC610E0E03DC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC=N3)=O | D6B4A1C216AFD474_195074453F990CCE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N[S](C3=C(C(=C(C)C(=C3C)C)C)C)(=O)=O)C=C4)=O | 8D39D128C68EC7C9_7E0D0F2BFDFFE624_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC4=C3C(N(C=N4)C)=O)=O | 438DE0176B6F17B0_47984EEB7537DCFB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCC3=CSC(=N3)C)C=CC=C4)=O | A917CAF9E0C90269_092F2653688FE443_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(C)C)C=C3)C(C)C)=O | 0594871310B4596C_2EE00E186F875ED8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C4=C3[NH]C=NC3=NC=N4)=O | 278BD75E0210B2D9_8DB8BB8E1024A92B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=C(C(C)C)C=C3)=O | 8CBBA73FFE9D3B3D_A39B574F5899E8AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C[N]3C4=CC=CC=C4 | 3542D9B4A796D3BE_41B784C458BE06B5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC(=CC=C3)F)=O | C57ACDE01BB0E824_9F5122D6804D7E4A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC(C)=O)C(OC(=O)C)C4=NC3=C(C=CC=C3)S4)=O | 2C3DCCBE1FB2F12F_77F6270986C7535D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)N)=O | A3C42C088D800F87_958157178253FC39_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C4CC4 | 7D6CAA09FC3A9BF4_24A8BAB3A453393C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C(C3=CC=C(C)C=C3)=O)C4)=O | 23CED3396FA3038D_C1C798ED5F7C7F45_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=C(C(=CC(=C3C)C)C)C)(=O)=O)=O | 223246E0E7AA45C1_7BB3E830D13FBB96_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C4=C(C=C(C=C4)F)F)C)=O | 3C2F3A544C4C1CA4_1F52F6A0803D8383_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN([S](CCC)(=O)=O)C3)=O | D4921F9C638B8130_BD63892167F77A3A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3[S](CCCC)(=O)=O)=O | 67C78D9F4DB3014C_920DC0E374D3644C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)N4CCCC4)=O | ABA727C6D7C4394D_E93EB0E85AE4BBE6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CN4[S](=O)(=O)C5=CC=CC=C5 | F9ECFA4BDBDFA3D6_8EF6D9BBF1F0BF0B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CCN([S](C3=C(OC)C=CC=C3)(=O)=O)CC4)C5=CC=CC=C5)=O | EF2CBE064A0758E4_5DC93FB2FB00B690_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=C(C=CC=C3F)F | 3A2F1FC90C4F8CB2_F103143237C59E4B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CCCCC3 | 3261A2F2584F1A7D_9975909E119AA74B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NOC4=C3C=CC=C4 | F50FD730AC8603F3_2B1B0F1E1E4247FB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3SC(=N4)N5CCCCC5)C6=CC=C(C)C=C6)=O | 935B70EA1937B167_D60D16789ED0CD72_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3=CC(=C(C=C3)F)F | A218D8F1199895C3_8FAC99A06A43CBF3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C4=N[S](=O)(=O)C5=C4C=CC=C5 | E5ED2052BED8C638_7F4B7D18654AAC01_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N]4C(=N3)C=CC=C4 | E9382859F7474F52_EE69F2B83E81591E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC4=C([N]3CCCCC)C(NC(N4CCCC)=O)=O)=O | 9B6B10DFA3E38917_068313F0E0D4D825_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4=CN=CC=C4 | AF0B69F581D51626_76C0CDD466D3EF0E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5(CC4=NC3=C(C=CC=C3)S4)CCCC5 | E829DDC5D9A89C46_4E01C7935CD84640_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)NC(C(=C3)C#N)=O)=O | C0C3D7EAED250BA5_480986A7A37DEA6C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(C[N]3C=CC=N3)O4 | 71700D398CB0612B_4BB9D00C2A84A440_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](CC)(=O)=O)C=CC=C3)=O | FC815C68F9FB1289_CE194071AFABFA1D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C(C)[N]3C4=CC=C(C=C4)C)=O | 3A3EB8918C5A8237_868FAE197DE5196D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCOCC4 | 257E5EE943AE80EB_0218D48574FD1D6B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=CC=C(C)C=C3)(C)C)=O | 56AF411DFCD9BF97_5003881D3BD1D466_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=C(C)C=C4)=O | 363FA2899325CD63_1160B31318E84251_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NC(C)(C)C)=O | 836B390FCA94B4BC_996DDFFA89C36626_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N4CCN([S](C3=C(C=CC(=C3)C)C)(=O)=O)CC4)=O)=O | 7EC2080E35A78735_82F8FA984CC2EB6E_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC=CS4 | 3ADF042D09666E93_BD8BD9222DF19570_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCOCC5 | BDBD078C12D2B2EB_C57ED7DBF888278C_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(C)C=C3)C=CS4)=O | D95B24567B09D1D8_84FC72682B0B141B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCC(C)C3)S4)=O | 95FC3B131C3502A2_5E3A2399E303CA9A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)CC3=CC=CS3 | 208F10CEA8D3EFD9_21CCB0B261C48022_6038_UN | 26 |
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