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(C=C3)[N](=O)=O)OC(C)C)=O | 823F657868454DB1_6242BC356F559B91_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(CC3)C4=CC=NC=C4)=O | 851A7BE5893B9F07_0741DC0DF19E45B6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCC(C)(C)C3)S4)=O | DC3377F7BBF6E741_34AD5AFD7EC78787_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=N[N]3C)=O | 974A1DF6C5231348_6B095E44BB65C8EE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C)C(CC3)=O)=O | 46006C6D55F3D9F0_873600E7BD1DA362_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C([S](C)(=O)=O)C=C3)[N](=O)=O)=O | 14BC2206408067B6_320BD6B27B0EEBFC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC4=C(C=C3)C5=C(C4)C=CC=C5)=O | 2AD39B3FE16C0ECA_941028B02DBCABCE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCC)C(C3)=O)=O | F6C94F6D985E74E5_7D3A51D506ED16E0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCC4)=O | DB57471AE8562AE2_D5786C66792F7BA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)[N](=O)=O | 4BD7A45B62BF39A7_5C5BA920F397A182_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=CC(=C4)C)=O | 4C20CFE15E245EA7_A5E2D366E2A474E0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CC=CC=C4 | 955A39CD8BC47D4D_F1B50F385E6E625D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4CCCCC4 | 67EC1643E29C3188_BC0CCEDDE47D4C28_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@H](N(C)C(CO3)=O)C4=C[N](N=C4)C)=O | 8A0B5740009F66B1_A02ED2177515EF8B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(=O)O)=O | 6F36ACB1782F31F1_7871D67648D5F83A_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(OC)C=C3)CC(C)C)=O | 26F57C9CCDBF0BE0_A41EACD9565F582D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C=C3C)=O | EE2CF07AE1665666_6C1A9C0C83161051_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=C[N]3N=C4 | 1BE8B0F00585D8AC_67D02A4EE66DCF44_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C)C[C@@H]3C4=CC=CC=C4)=O | CD35A21BFA8BA376_0E5AE2C0BCC05FD7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCC[C@H]3C(N)=O)=O | B4FA1242743A5FEE_F5A9D5025506C877_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)C(=O)C5=C4C=CC=CC4=CC=C5)=O | 507C68D44B26F4FA_F4CF6DDF17F0BAEE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(OC)CC3)=O | 9915AB35F3EDB381_CC86240EFB0EF146_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)OC4=C3C=CC=C4)=O | 7384DF209FA85B45_C1BA989F2AA39B02_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(N=CC=C3)S4 | B04769C6121880DD_6BD1989C260DABCE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CC3)=O | 73BB011FF5A0CF1E_AF0D16FE8F6E2FFC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C(C)C=CC=C3)N=N4)=O | A36364A73C740674_E15EB5CC3DF98A81_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)C(OC)=O)=O | B2676C894ECC5BD9_E184A1910BCE45AF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C(CC)C=CC=C3)N=N4)=O | B5D87AB86F269832_CED23B28168931C4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C(OC)=O)N=CO3)=O | FBA77D5EAC3958BD_50E1F02AB5813DDE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=C(C=C(C=C5)F)F | 8FEA8E59D8669936_7F78CE544CF5AAF3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(O3)C4=CC=CC=C4 | 4D3BBE451F9C0BEC_DF31FC3DE0148B57_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC4=C3N=C[NH]C3=NC=N4 | 4AB1DF95C294A886_8D16C72012DBA3F6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)CN(C)C)=O | 42DB9A04FE6E0348_A3F3D5EA05673163_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCC=C(C)C)=O | D85524F8022C2FA7_984E0026DB32AA53_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[N](C)C=C3)=O | DEE533ED7B150849_63558292E3CD4114_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSC(=N3)N)=O | 02004A3CE22C045A_AC2BB402796569C9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C(=C3)Cl)Br)F | 234A6E009807CC88_E2A5F6508D316975_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CCN(C)C)C=C3)=O | 8D23629A9401C05D_49CAB190F707DC00_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CN=C4 | F29C4B9AC7524E57_A77B184A941D2199_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)CCC=C(C)C)=O | 0A0C788050AB6476_A982F2128F3525B6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C)C=C4)=O | 93377678E582533A_BCAE677232EA5B98_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=NC4=C3N=CN=C4N)=O | BF7F3146EBB0F1C1_CB28E821E56F9E7E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)C)C=CC=N3)=O | 7F35FE8C76609B7C_ED1E03BE80A6D2D9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4C[S](=O)(=O)C3=C(C=CC=C3)O4 | 37513714BCDE6852_62349E96B6468EDA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4C=CC=N[N]34 | E6BF60D48338A5A4_E54A9959FDA437E4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(N=CC=C3)[NH]4 | 9C7B8C42B70A09E5_84DD524C2601E4F7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCCC4)C5=C(C=CC=C5)F | 13A2B4D8E637F9EF_18BA81923BF4A08A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NSC4=C3C=CC=C4 | AADEA24BEAE8ABCC_93C0CE8C214FE2E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=CC=C3 | 516DBC78BAA86DCD_7A610548FE06B194_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C=CC=C4F)F | A2B7A7F2499FEDDC_B651C81BF1942226_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C(OCC)=O)CC3)=O | 60A149BBC109A0C3_690D4EFAB6094B51_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC=C3 | 59F27BE29F9F93E9_8EDEE97FD1266EAC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC=C3)F)=O | 586C638009FBCF2A_A894AEA2E986369B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)(C)C)N=C3)N)=O | 59D6C53DCC323A39_C117C250106BEA31_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CCCNC3)N=N4)=O | DE14606602538BD1_E39A4F9F189E66A4_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C(C=C[N]3N=C4)C#N | 69BB5E5097B1F7DD_BE567900C620A989_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC=C3 | AB4990B58EE725EC_B5797569BD86F7DE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)[S](=O)(=O)CC4CC4)F | D45F610B008636D3_AC8D19039694857E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4=NC=CC=N4 | 1A858F88AC8E2BD1_4F4DF90C007BAFD5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=CC(=C(C=C5)Cl)F | 403E7B6BA9A4038A_2F36963C0E61BD6C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=CC=C3)C4 | EA71DA1769456E1A_CD4195D66EEC933E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCNCC3)=O | 3816A693D4AB52C7_724F1AD321211C45_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CS3)[N]4CC5CC5 | 7B9AD19AF048E83A_DFC418B9B242846D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)S3)[N]4CC5CC5)=O | 4FDE42769A67C194_57F78CE9ECEC6CB4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCN3)C=C4)=O | 2B29204C2131EDD7_4517E1117C660A02_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3)F)[N](=O)=O | FA8657BC39AEA8E2_25BD6FE0A58370AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3C4=CC=CC(=C4)OC)C)=O | AF74DC69842BD0CC_962735E382FB7DA0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCNCC3)=O | BE60DD0D5AF8DFAD_948F6B8F45D53AAB_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=C(C=C3)Cl)F | D754647EDFD70533_1B2B7955C58C54D4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(O)=O)=O | AB21DF7E9CCAA0E1_C6D05760A1494B20_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC)=O | BF26331405F46829_24A52B4A66B06223_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC=C | 46F1829EA5A1D6F0_24CFC0BB37BC562F_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC=C(C=C4)F | 53837D3DCCF48EFB_AF2D21E6BBECB53E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC(=CC=C4)F)=O | E36186C4F123ACC3_0CDD7B0CD9DF688B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[S](=O)(=O)C3 | CECD13235EE39AB0_9A457D12FB4BFF9B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C(=O)N)OC)=O | 5F2D0C161F2D36C1_23A8CDB02CEF3267_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CCC4 | 32E84D8A83E3651D_4037A1FD9735DEFE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3CCC(CN3C(OC)=O)C4)=O | 5159EAA8EAAE571F_CF2A05727029889F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(O)=O)C=CC=N3)=O | BA2A1FB798F2F92A_2F610BDAAAEB5A86_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](CC3=CC=C(OC)C=C3)N=N4)C)=O | 13F6AAEB4ECE3DA6_C20DDED960696E65_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)CCCC3)=O | 3175AF8C2AF931F3_E856F4FFD723DBB8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C=C3)F)[N](=O)=O | 4AC5BE8EACEBBC7C_45DCB95374790299_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCCCC3)=O | 13C4A4E29310F64B_8A1F6E4D74B8DEA9_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)SC)=O | A61A6B3AD3655C0D_304B69D7068AA8B8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CCNCC4)=O | AD0DBF30957D7E8F_A884843EE52D0276_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N]4C(=N3)CCC4 | 63318AE6C09C5743_778B94ADDC463382_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](C3)C4=CC=NC=C4 | 4032150497AA52FF_2C0C570DFF8A7B2C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)C=C4)=O | BF1AD6AFFA0EB539_3FC2B9ADF7E23A94_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C#N)=O | 6A66310B7BDBC4F7_5C2C105A33B59557_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)OC=N3)=O | 0BFDB06A876DACFA_458E017CAE242D30_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C | B211E0D5FFF630D5_CC55AC6839A27170_6038_UN | 18 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CC3)=O | 8C0929385168C1FD_4A78EE12A606EC9E_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(O)=O)CCC3)=O | C3F5AF45050ABEAF_5C57E04ADACA0555_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)COC4=CC=CC=C4 | F892A71F93F31959_06D7A52F29AD1E9A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3C4=CC=CC=C4)C5CC5 | 28E2B203C6389B06_DF7EF4A6F370D452_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(F)(C3)C4 | 8E47537084379566_658F6A0F4112348A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCC)=O | 1D9840D41B97EE78_532672005B39B10B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC#N | F868F233F88EB79A_E83C03B56E28E29C_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C)=O | 6A24217D28997933_024479AAB25E4791_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC)=O | B2B69FA931AFF732_7BE5A0EFBB0B0F7C_6038_UN | 19 |
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