smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C=C4SC(=O)NC4=O | F1DE8DC5FD6EB132_55EEA918DE07DFBC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=NN=N4 | 4C6EE83302C7A5F4_ED5E841185DF6D4B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)N4CCCC5=C4C=CC=C5)=O | 4305CB7C9CC01F58_35A477EDC1EF3F3E_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C(C)(C)C)C)C5CC5)=O | 9D4478EC21379976_945F7B719655EF35_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4=COC=C4 | F1CF07F260161BB8_F7DA76659AB784F1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCCCC3)=O | 9B9B176617FE49C7_5DF7C0D657C8F0B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCOCC3 | A567F9E519B7D6ED_DB9F156AD816034C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(C)(C)C)C4=CC=CC=C4)=O | 5FF79FC330985A5C_A1A00DF4AA254312_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCN(CC3)C4=NC=CC=C4 | 1E359729E00A772D_323643FB6A486BBA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C4=CC=C(C(C)C)C=C4)=O | BCF1A57602D662FF_4BE781FA31EAD00B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N4C(=O)C3CCCCC3C4=O)=O | 1D8C5CB52904470B_8954743E6ACF8D0F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C4=C(N=C3CSC)C=CC=C4)=O | 1FF310F03C872C91_E2A684A3299A38F6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3OC(C)C(C3=CC=C4)C)=O | 09CFF250B8DF0799_712C85E284647458_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC(=NC4=C3C(=C(C)S4)C)C)=O | 6865396C0DD0C792_44B14DF6D68A87A7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=C(C)[N](C(=C3)C)C4CCCCC4)C#N)=O | 55396FA2553EDB4B_E3C4ECF0B552CA67_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3N=CC=C3C)C=C4)=O | B55BED31AFECE719_3F56CD694FE96A67_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C3=C([N](N=C3C)C)N=C4C)C)=O | 821F5DBCE90CBAFC_29858F39948F3FB1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC=CCC3C(=O)N4CCCC4 | 75D7A5A9D6507261_9340B8AF3AF136D1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCCCC)C=C3)OCCCC)=O | 684BB7F4E542EF03_13EEDB5463915686_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[N](N=C3)C4=NC=CC=C4)=O | FED0048715B8EBEE_565C36BD6FFDD73B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=CC=C(C=C4)[N](=O)=O)=O | F31B390BD789C8DA_AB63545ED3FA90E9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C)C)[N]3N=CN=C3N=C4)=O | 973EEFB4BCA992BD_6EDEA8FC7C179568_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]C5=C(C3=CC=C4)CCC5 | F69B74F69F91A13F_039876D4EC63D1CB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)CCOC4=CC=CC=C4 | AB56DC444719484B_B8654F9704858E47_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(N4CCN(C3=CC=C(OC)C=C3)CC4)=O)=O | 7B2C0C7B94CB4446_F4D4EF8E220A8E9C_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC(=CC=C4)F | 5F21EA1C4DB17015_EE0A82347F72B06C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](N)(=O)=O)=O | C14F1675B4D7FCB6_E3646A699BAFCF54_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C4=C(N=C3CC)C=CC=C4)=O | 7366B487BCCF0236_E03A33BC7263E832_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)SC)C)=O | 7C76FF3594891F99_C7775B1F14BE1351_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OC)C=C3)CCCC4)=O | D0EAC3E6B3002D15_71180841186C349D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)=CC4=CC(=CC=C4)F)=O | CF12758686DC3E7F_FE7200B1E1E42F7D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN([S](C3=CC=C(C)S3)(=O)=O)C4)=O | 7738641448AE1E4F_69F63E9F9BCBD93C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]N=C4 | 1D862D8D3CCE1E08_8B1A6D8B2FBCFA07_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)OC4=NC=CC=C4 | 88B7D6B201F897A4_E150C11220E7749E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=CC=CC=C4 | F7489FC761763BC8_1801D4E658639E2E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)(C)CC(=O)N3CCOCC3)=O | A31E658B55602235_F848AEDD14EBFD9C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3)S4 | 3C3C31E84F3AE1B0_3F689604E73C044E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N4C(=NC3=C(C=CC=C3)C4=O)C)=O | 93300CB41D4C71ED_556ADEB0888B0728_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=N3 | F5C6A970076E957D_14FB8C1943C935A7_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=C(C(=CC=C3)Cl)Cl | 83F0FAFBD492BEF8_7195491E2F692853_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)CCCC4=O)=O | FD2BECBB6598D011_CB51C32D12DF81FA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(NC3=O)C4=CN=CC=C4)=O | 1EDACEB0F8FD3C0B_D39654476C48C94D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC3)CC4=NC=CC=C4 | BDB1F6CDFF768A05_D2FB3817A1FBE2C8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=NOC(=N4)C)=O | 10C90C97B16682D2_7D57E5EA19EA4A07_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(CCC)=O)CC3)=O | 2EF59C256FCAD461_A12EF7E28CEF63BD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=C(C=CC3=O)[N](=O)=O | C340008995E20DBB_BBE6CDD8C70347B9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(N(CC)CC)S3)S4)=O | 091F669201D1AF20_D313752B19EB025D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N4CCC3=C(C=CS3)C4 | 2FFCFD741BD6A847_D314CC25669D9009_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(NC3=O)C4=CC=NC=C4)=O | E070CA68B8A511DC_137EEC0067FBD487_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3C=C(C)C=N3)C=C4)=O | 6DCB918A2E748FDF_4327C05E7DA9C306_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4N3C(CSCC3(C)SC4)=O)=O | 1CB1D3D5178AFDF1_D21AE7867BD03AD4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC(=C4)C6=NC5=C(C=CC=C5)S6 | 55A6F1DCDED1442D_A9A9AAF6E078F0DC_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C([NH]C4=C3C=C(C=C4)F)C5=CC=CC=C5 | 1387FC5CCBC34D1B_9F994BCC336F33EE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)COC)=O | 9C32798137E84810_AA624D29C609C9B5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=NS3)=O | BCA93F779B6483E6_B2EF00B2D3107690_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC=C(C)C=C3)(=O)=O)CC4=C[NH]C=N4)=O | 86E3D62263E1A1A4_BF60CCBE81435B17_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4=NC=CC=C4)=O | 31A539CC17FB9A36_1E0E1AB5EFB5064C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3C4=CC=CC=C4 | 1C61AEEA19EFF82C_8608786760A06E63_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CCC)S3)C)=O | 651B887F478D1B1D_5D8903C983656AEF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=C(C)O4)=O | 0906C00B79844D2F_BCF8BEEA86E4D7EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C)C4=C3C=CC=C4)=O)=O | 59B583552F5C1BC5_6BFF1D96D9634DB3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=C(C=CC=C4)F | DDD2E0F11B4F7009_23E0791A9E137F30_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCN(CC3)C4=CC=CC=C4 | F4B421E32F8E764E_E2C1FC6CBD16DE7F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4COC3=C(C=C(OC)C=C3)C4)=O | 28B9F6E1383AAABD_4D49BB811C83E4E8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)CC4=NC=CC=C4 | 46EACCA2A97522F6_AF96A5C3FD6B4DCE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=CC=C(C)C=C4)=O | 7D6A81EFAAED2FC4_67EA2E58E0AB5D2B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=CC=NC=C4 | CBF97278C3777131_944AC350AE111675_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC5=NN=C(CSC4=NC3=C(C=CC=C3)S4)[N]5C6=CC=CC=C6 | 723BE3B4A05ADCB1_B1D5FC4CF50211D2_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=NNC(C=C4)=O)=O | 34877D765141419A_C43B58355AB9BBB9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CC4=C(C=C3)OCCCO4)=O | 54313C611FBA0E03_E7DF6BEB80F86566_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=C(C=C3)F)S4 | 5794251D90D70A2E_40D81B1E29734553_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3OCCOC3=C4)OC)=O | 2C112C9A1A4A19B9_902C57368F6A7FFB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4CC4)=O | 3FBF3FE24ABB572F_B09E894D004F9349_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(CC)C(=O)C(=N3)C)C=C4)=O | 588A334BF90355D1_6B6FFEB031F1553C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCSC3=O | F8D2961BD2B27BFE_E9D56B452DD1F8B8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NC4=NOC(=C4)C)(=O)=O)=O | 22203E35D8A61856_F0EB4FEF79079F49_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)F)=O | 6D4EA6B573F6F940_C7C404B5CF7FDE19_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN5C4=C3C(=CC=CC3=CC=C4)[S]5(=O)=O | 2BAFCA578BEE4D3C_DF059B6B33EB5610_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CSC4(CCC(=O)N34)C5=CC=C(C=C5)F | 5A4B784DC924B8FB_B3B246497F0C0491_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N[S](C3=C(C(=CC(=C3)C)[N](=O)=O)C)(=O)=O)C=CC=C4)=O | DC04DC4BF83FB107_C28E900A5EEF4F20_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)NC(C(C)C)=O)=O | A53E5C51BC87F53B_BFA22615841B8FB8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)N3CCN(CC3)[S](=O)(=O)C4=CC(=CC=C4)[N](=O)=O | 26D55BE7E7184AA9_900B2E9B8AEE2915_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C(C=C(OC)C=C3)OC)C(C4)=O)=O | 13E7E8275CB6727A_69D250AED9073FD6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C)=O | 23478B4A0381C953_D6A2608840D79BC0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5=CC=CC=C5)CC6=CN=CC=C6 | 3C5051672F273106_4C5C70D91F597A79_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(CC(C)C)C=C3)=O | 1545ACC317515C4E_54FADFB9A2EF5D5F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCN[S](=O)(=O)C3=CC(=C(C=C3)F)F | CA04A07057A76D23_75A2941BBADAB070_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC4=C(C=C3)C=CC=C4 | AFF39C2E32CDA517_0D4C27AA766701B4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)N4CCCCC4 | E93292789CD3FFEB_0BBC4C7886948868_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN([S](N)(=O)=O)CC3)=O | 35F25DBFD980D19F_3C0016DD4E0398A3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(CCC)CCC)(=O)=O)C=C3)=O | AF31BBB56DDF16DC_A360B0FA41088A5F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(O3)C4=C(C=CC=C4)F | 96979137E6E58D15_00F495E54CD2E07B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OCC5=C[N]4C=CC=CC4=N5 | A247EF5C2918BF0C_8BCFDBED502B238C_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC=C(C=C4)C5=CC=CC=C5 | 6CE78928F4F5E8E1_4673F23BE197F68C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C35CCC(=O)N3C4=C(C=CC=C4)S5 | AB68E9205DAB9EAB_1287D0D27817F782_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)NC4CC4 | F8E453737177CC52_8C74FC76E0AD867E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C(C=C(C)C=C3C)C)C(C4)=O)=O | BA013CD226256C99_B8B7234E789E9177_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC5=C(C=C4)CCC5 | 124B31E591FE8A86_601865B276E4C7BD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=CN=C3 | 05CB5A6FB8938DA6_3B6D03A04A1FA562_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)C4=CSC(=N4)C)=O | F723CEA736AFC895_224D63DAA551D06E_6038_UN | 28 |
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