smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4=C(C)C=CC=C4)=O)=O | BE50676A68D0354D_6D445466F2384C46_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)C5CCCCC5 | 2986ABF593178030_4EE9F2FDA0744102_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CN=CC=C4 | 1D7D4ACA8BEFC377_AB8B3B8E3BD55E89_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)(C)C)=O | 1D7005A0DAC9F3EB_F5E72210D3A71656_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC(=C3)[S](=O)(=O)Cl)=O | 89585350793B63B1_94B7406C7728572B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3CCNCC3)=O | 68E3873BDDA699FE_519C3669E7B0A4BC_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3C=CSC3=CC=C4 | 9B03EEE49FAE964B_09BA1F2A8A1F0E36_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3)[S](C)(=O)=O)=O | 28DE26863392F5CB_506067030D4DEF67_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C(OCC)=O)C)=O | 13AAD8ADA2CAEB4F_AAF5D7A36DC5DAAA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4C(=C(CC)C(=N4)C)C)=O | DD3FB227DD048C70_BACF6A2378A23AAC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4[N]3C=CC=C4 | 6E4D6D657BBFC2C4_2C2FBFDF62C58D73_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CCCC#N)N=N3 | 402DE528321BC98A_9BD708AFF351B022_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=CC(=C3)C)=O | F4BBE2DBB4DEECEE_8BAC1ADDEC0DAAC5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3=CC=C(C=C3)OC)=O | 019B992153A5E495_BF21A6757ED07EDE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C(C(OCC)=O)C=N[N]34)=O | EB8C87DE5D5D2A3D_F6A4DF9A1125F577_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C(C(N)=O)C=N[N]34)=O | 1C264DE283DC485A_9C88BA000A33D7F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4N3CCN(C(C)C3)C4)=O | FCB20315EC9A45A5_1570729D91F63503_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CN=C3)C4=CC=CC=C4 | BD1E168BE772BC42_83D01C2FE670D2F7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(C(=O)C3=CC=CC=C3)C4=CC=CC=C4 | 04EB7D54AE047B13_EEAE8D5A1A1E22EF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C3CCSCC3 | 0A5D395E9B5E750D_4AEE3D3411A44624_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=C(OCC)C=CC=C4)=O | 96148FFE7FD9F6D9_0D6E2F753BEF5444_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)SC)=O | 47CC3FCFB8B143DB_06C2B6D41F5CA6A8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CN=CC=C3)=O | CC43EE0B6D78FDBD_D199C2CE13CE8D20_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N(C)C)C=N3)=O | EB76EB377D51EA25_739531355CEEDD6D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4CCOC4 | FC20EA8DD4CF8715_C1425678523772F8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)[NH]C=N4 | 68B7CAE026200105_F5CB9F5FA461BE0C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C4CCOCC4)=O | 3E5F880A6D95E626_ECEBABD2FBC09417_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NOC(=C3C#N)C)=O | 8482672AC5E35A78_4F4A1BA5774709E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C(=CC=C4)F | 9707A562B87CEE71_91E8B21E0FB49E0B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCCCOC)C=CC(=C3)[N](=O)=O)=O | 60B9DAED514F031E_589FD0FC4DC48F57_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C=C3)F)Cl)F | FD276779EC84C744_ED6377753366BBB2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=C[NH]C3=NC=C4 | B719193E506F22F4_109FBB143775AF45_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC4=C(C=C3)C=CC=C4 | F0677137C60D1208_ACF767480A016BEB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C(C4=CC(N(C)C=C4)=O)=O)=O | 7AFA32F3F81C7E63_9F9DAD96AA9DD285_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3N=NN=C3C(C)(C)C)=O | C70DEBA7F7956EEE_02D0B91AEC2CDD09_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=CC=CC=C4)=O | C8DD8C21FF8BD87F_E4AC59CBA6462DC5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3C4CC4 | D9DC53A542CFF2C7_FE136B282FFBE77E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N]3C=CN=N3 | FFED34251B510382_FB075D386B2BA9A9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)C4=CC=N[N]4C)=O | 9F4315EF8436F68D_43B36D2C1A3B808F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)N4CCOCC4 | 711896593AE4FC36_EA31FC80B9B8D09F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)N=C3)C4CC4)=O | 4141F38B06CAC9C0_277FB6DA5CC705A6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NNC(=O)NC3=O | 09DC009482E64F66_6F9E41BAEE28369C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)C=C3)[S](=O)(=O)C)=O | 5340A79A561E4C63_B643A8657C434DE7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)[S](=O)(=O)C)F)C)=O | ABDB2601BE420B98_296AD071EBD8A182_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC4=NC3=C(C=CC=C3)S4)=O | 8C2C626E931C10E1_C22ABCB5C9A15BE4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(SC)C)=O | 2B2F6CB0163A87E9_15536B64BA200C63_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)OCC=C | 9AB3966914A78977_429487BE3A8A8E10_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CO)=O | 48A3C6B9C24F73BD_C45435F3736F22D4_6038_DP | 18 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=CC(=C3)C)C)=O | 7BFE906FA1580149_CD65F8EADDC0F2C5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)OCC3)=O | C7C89D6C6477D592_C190DDF210CD430B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC(=NO3)C4=CN=CC=C4 | CD5999A9FF7AC14C_58C1187631385771_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4=C(C(=CC=C4)Cl)F | 8AE0479F230BCCDF_DCE3CA5C98595292_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC(C)C)C=CC(=C3)[N](=O)=O)=O | AA99773F753AFE50_58B932423D569C75_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)OCCN(C)C)=O | FF1A7B8D37C0CD5D_F803411640B402AE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)COC(=O)OC3)=O | 355DA2DFEED96D7F_347EBD9CF8876EC3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4CCCC4)=O | D3C83C13B12899C5_A11403D95CB63F69_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=NC(=CC(=N4)C)C)=O | 5B0F14FF328D2066_5A97047C495D9D02_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC(=C(OCC(C)C)C=C3)C#N)S4)C)=O | 8B69D948657D5EF1_D44850DAD395B28E_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)N=C3)N)=O | B0763BE69345D9F5_8CA5D73697EE7837_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4CCCCC4 | CF06D59F00C88C45_AA3065AC3DFCCBBC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(COC(C)=O)(C)C)=O | F853DCAE0B68DCCA_998FAE37B08B618F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3C=CC=CC3=C4)O[Si](C(C)(C)C)(C)C)=O | 6A544D0F80FDCE4D_F0CFFBA1884D15EC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3OC)[S](=O)(=O)N)=O | 442A8FDF01075640_0664EA9AF4701499_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(C)C=C3C)C)=O | C0A4EA65191F61BF_0B93B7E806BC8DCA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=CN=C3)F | 91CAA576A08F57EA_9A7C716FDB2C99EE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)CC)=O | 96F92761A7C1148C_BC868CCBEE260A44_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3SC=C(C)N3C4=O)=O | CB7B33EF98A90A24_0232B1A8585D5156_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=CC(=C3)C(C)C)O4)=O | 5AA51A770B2F61A8_12BD948679DCAAF1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3N=CN=C3)=O | 1669215A5C4E6603_EF178A68D375771E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCC)N=C3)C4CC4)=O | AAD61788141F5B46_0EECED9DDF4A4D9B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)OCCCOC4=CC=CC=C4 | FC50043CDBD1FEC5_E6691A21E3DCB4AB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCCOC4=CC=CC=C4 | 966E9219B5CBB2BD_0E09FEAEDFD2AB1F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=C(C=CC=N4)F | AB86D5AA80FD585B_90B948D9EE632C71_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)[S](C)(=O)=O)=O | ABE8006BEEE872EC_86BAAB69AF171AB3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C4CCOC4)=O | A41D35D3F4EDC520_12C39BAB65850DF0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C(OC)C=CC=C3)=O | 989DFC8892BEB257_8A0E8F6E5BAD0740_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C(=CC=C4)[N](=O)=O | A00698B76D12A6C0_D58E78525C42018E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NNC=CC3=O | FDD02CF6A0CE9593_906CD15F066C98CB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCOC3C)=O | 8B05C0B485C1771F_5310EF68D79A1E01_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3F)C)F)=O | 720FF58E1B7E75F4_A0DFA20DC1B829F9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCON)=O | 5DAA9A0AF236C0CB_AE0607BA4709FDC7_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](CCN(C)C)(=O)=O)C=CC=C3)=O | 560AE3054B1F9B52_0EB07E217518E246_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](NC)(=O)=O)=O | 60B5F0EED7C9AC3A_6101A1D7F1ABD70A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC)C=CC(=C3)[N](=O)=O)=O | 37E5AE14B742DEE6_6873F6F6256613AE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3C(C)CC4=CC=CC=C4)=O | DD5988251E3E7760_4E9BE2074EA806D0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4CCOCC4)=O | FE31349409B6AEC4_4676F63F9EEAA4C5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(N(C)C)S3)C)=O | 62FF8781FBD1B06B_6EECAE18D194574E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)N=C[NH]4 | FB55F9661F66A653_8DA8B50E12D80DB7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C([S](C)(=O)=O)C=C3)=O | E93AFEBF7665E1CF_3009BD112F739BAA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CC3)C4=CC=CC=C4 | 6487C039D799D7BC_07A5E330616C5561_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=NC=C3)=O | ED0DE8B2B2B68D86_F4539D939EB7BCC2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C(C)(C)[S]([C@H]4N3C(C4)=O)(=O)=O)=O | 340C0853FC5BFDA6_B50AB65DC7B2E3F0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C3CCCC3)(C)C)=O | 526E873E0020EEC8_AD50D07570177885_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](CC)(=O)=O)=O | F3C2AE72E4833C35_21479A712CD1627D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)[NH]C=C4 | 7C9C56BCCA9438E9_522C5DE276A2A2D3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCOCCC=C | 8C513A5821437DE1_5AE24F0C4341457C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C(CC)CC)C)=O | 60BEAC616EB1F212_512035EDFDE05C78_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)C)C4=CC=CC=C4)=O | F46FCAF323AD1557_145735BB838442B7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCN(CC3)CC4 | B14B5557C691EC3C_AC2F0153A82393C9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)O)=O | 7380DFCA027DE89C_6F69661767F06DEC_6038_DP | 23 |
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