smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(OC)(C4)OC | 6753C7DC1A65CF2F_B8BC027C3F0C0944_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)CNCC4 | 72FC8FEACBE9B1C7_5B1A169D9AB5EE2B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CN)(OC4)C5 | 8E975E1BDCBDE02B_A3F3674F5486A41C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45OC(C)C(C4)(N)C5 | 8A46C66AFA390B57_5655F093420AEBC2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(O)C=C4 | 33AACB538715D829_2690AF57F0595360_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C[N]4N=CC=C4CNC5 | D5EE65EF312E1D05_11F8721EA197A764_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)CC=CC4 | A0ABB49DA6F7E100_AD8CB68573288569_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(Br)S4 | E17EAB6642BD17BA_CA2E6031202400ED_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)F | F501B6121AA1FB33_7E7B038DC8F8A20D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(COCC4=CC=CC=C4)OCC5=CC=CC=C5 | 924E265DD1CC5939_36CD4207C759C3E7_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CS4)C(F)(F)F | EDC361FFAD7F8E0F_7D19C7B434DB9716_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CO4 | 5F916A85A7ADBA40_A44174C973CB1F24_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC=CS4 | 15BCF32629D352A3_78C68ABFBE7B6477_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)C(=O)C | C9340B24647A13DF_46F62B6F4D37AEF4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)CC5=CC=CC=C5 | 9C77A8A4BE89245F_3F70548B117263EA_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=CC=N[N]4C=C5 | 4605226A2B05BB30_49AE2F2ADD171906_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(=O)CO4 | 39FAB6732F20E4D0_C9C05D9EA392667D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(N)(C4)C6(O5)COC6 | D791FF1E8BD4E074_4ECFE73F34D75F2F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(OC(C)C)C=C4 | 6D269398FF10C53A_BC6E161CEF44E5D0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCNCC4 | DEDD5BACFFD563EC_6ECDB5D1186A4FF7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC | 00585824F2E989F0_528A86C18F72EF2E_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC | 059E016F18B60863_DEBE9B730BA1D519_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)OCC5CC5 | 067F8397D0033F17_F826C7110235FAA5_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CC(=C)Br | 9E27EDF8D2766B68_A1086061E4711A54_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H](N)C4CC4 | 47200B3FF1DB5BF4_268963437EC49891_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCC(O4)C(F)(F)F | B2700CD20BDFEBCC_1130A8678D5946F9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C4CC4 | ECA011F9BFE46896_1BB833E495766895_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=C4)CBr | 26FE8D02334E1DB8_5B7B3ADABDAE795A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C5C(=CC=C4)NCCO5 | 894E8FD57C765E40_83825FA0C9B87715_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(F)(F)C4)C5=CC=C(C=C5)Cl | C2A4FB77F7244651_56F5B8D2D3A0F2CB_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)OC4=CC=C(C=C4)Br | E095CF4E231E0DE8_62CAED53DADCA19D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OCC[N]5C=CN=C5 | AC6B6CD5FEEFDFF1_6F5D1FCAD93814E8_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C5=CC=C(C(C)=O)S5 | DD93BD36E0888073_6345DE3997367D93_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C(N=C(C)C=C4C)=O | ACB0B91FBCE728A4_29813429313C014D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)N=N4 | 4319D8CB40B7879B_6755E7B430E84CD0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(C(=O)O4)C5=CC=CC=C5 | 4895C520EF530C76_798C0103394CBA70_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4)C=C | C66328643B8D337C_CA31630EB877BB90_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4NC[C@H](C4)Cl | C9FDD878ECA34D0B_1BA17DD25038B8C1_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCCO4)C(F)(F)F | 85BA9FDCFA5288FD_C05B673B02781C2D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC45CCNCC5)CN | 8D2FE9182C449007_ACB3305974BD0F56_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCN5C=C(CC4=CC=CC=C4)C(=O)NC5=O | 800C105A57687C52_269F89A35BF7B2EE_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CN)C4=CC=C(C=C4)C(F)(F)F | CFE664EE1E96F02F_DD8BA4C01C370090_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCN)CCNCC4 | B140AF479113B032_B4115A290B38BDC5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](=O)(=O)C4=CN=N[NH]4 | 911DA2A9CBAAAEBC_E474718996935D7E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5(F)COC5 | 346611CDC92B85ED_B241A6D4306DA694_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CC4(CC(N)CC[S]4(=O)=O)C5 | 21A8B178F7407F0C_84BCA22679F722D3_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C5COCC[N]45 | 98B1F31257415B12_15808951F1554D3F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)C(F)F | 6EE8F76CFDF6D4CA_A072109A8D8A4031_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC5(CN4)OCCO5 | 25F26AD81B04367D_08142AFD0AB6E1E2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=C(C=C4)Br)Cl)F | 873498F3A58127CB_3F4CD31031F646B7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(OC)C=C4)C(C)C | AC136F71B390AA5C_0F725CD70732CBF2_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CCCC[C@@H]4NCCC5 | 5A6A9EC1173AB36E_8B3B00C802365ECB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(COC)OC=N4 | 5C9CCFC956451945_F4B78D4C6169D872_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)(CC)SC | 55974058A717968F_74C4963E09D03086_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C(=C4)F)F)OCC(C)C | 9128FE1468F15C95_3AE1752DDDD301BD_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC5=C4N=CS5 | F5E375FC282DC876_1C89CD91105EE3B3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCCOCC4 | 3F32D875F9B1B695_9C8FE5051CA6DFC1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C(OCC)OCC)C=C4 | F0F5CF68806369D7_ECB3DA69C781B43A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC(C)(C)OC4 | 27CDD009BE712985_C1321CE7C2BFAE51_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5OCCOC45 | 4C58E4A3A08FA82E_F42BE7B488C98B2E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CC=C(C#N)S5 | BF093DDCED691F04_81FB45FFC1E955C6_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(ON=C4OC)C | 3B73899E95D2822D_027CB829B0333050_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCC[C@@H](N)C4 | E56F0E02F5AECB15_7A841C0334A5C6AD_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OCCCC#N | 515F7FFB01DD7B63_F12DDE9155D06402_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C6=NC5=C(C=CC=C5)O6 | E08224E7A1AC7B4A_C3F0D88CBD15D9EE_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([N](C)N=C4)C(F)(F)F | 59FA656ABF8E03AC_C904A5967601AF15_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5CCCC5 | 52749DD52524DB0D_4BC05052209056A6_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=CC=C(C=C5)F | 3C33E70EFB381F04_167658C1343FD9CD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNCC4C | 3B56E8DD40D7A654_BC681A5A46E6E19C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC5=NC4=C(N)[NH]C=NC4=N5 | 710B7E4D9334C312_AA1F6E308B313409_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(C4=C(C)N=CS4)C=C5 | E0640EF123E99258_62B9CB2F28DFB653_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)(C)F)(C)F | 7AE7B0441A04D57D_974708F800F6A5C4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)N | 26B75F83A70E64B3_829B175B2144D723_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCF | 44CB9AEADBBBCA23_E11656532287DC1E_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CC4)(C(F)(F)F)C5 | 7330CFC819CDD312_32DD5640730D5A47_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[S](C)(=N)=O | 074691828681CB7D_F3D88FCA7608AD7D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCC4=CC=CC=C4 | 3421AE5A6BC05F56_94047B2C50648325_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCC(C)(C)OC4 | B1677AA74E6F6706_967A43C9743A994F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)Br)I | F0F53B70245A876D_3669E07FCCB535BB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(F)(F)C45CC5 | CBBBC60D78D66CC1_13D3E671CDADC76B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(CN4C)(F)F | A5999AE10FCDC467_791059EED08610E7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCCN | 35A22239041E8F8C_DAF03597B87FF0B3_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5[C@@H]4C[C@@H]4[C@@H](N)C5 | 9F07A62F48129ED3_6D244313CB66C550_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5C(=O)CC4=C(C=CC=C4)C5=O | 708B878DD09B207F_6E24D8F13FABA295_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(Br)[NH]4 | 63BBC33C8D58467A_2460C6059C217D9E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CN=C4)Cl | 94E14631C6A248F8_B8F6ABF5AF9A1E28_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(=O)CCC#C | 6C822900946B40DB_B0AE35E32CCD431E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(OC)CN | 5D78359D8B6DB9E7_68898C2ED8C5C210_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)COCC5COCCN45 | AB022A030A8C83B8_C6400997FFE2864D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(OC)C=N4)F | 67E46C77BED15034_C53BA0E494CB1519_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC)COCCN4 | 4272D805DA55F903_9CD937B081B942C3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)(C4CC4)C(F)(F)F | 48A96510752ADDC0_E944255C365A8310_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)N(C)C | 3AB03925F5DA24DF_38D025AAA6A1EAC6_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OCC(C)C)C | 4CEE17648B6E5635_6A6D0144B31D44C8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCCC5=C4[NH]C6=C5C=C(C=C6)C7=CC=CC=C7 | A62A643F99ADE19B_686E2EC153E7C99C_6031_UN | 41 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CNCC(O4)(C)C | 30F83F60CF9479E4_422CB50CF01E4C4F_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(OC)C=C4Cl)Cl | B3CDA0E157BE2A05_C0835F40131736D5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCC4(F)F | 28A4E3D2BAC82C96_70FE043DE17985ED_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H]4CNCC4 | 888A66F0C875261B_EEE9DBEF11D15926_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(COC[C@@H](C)N4C)CN | A2CD62382D4E8E48_DAD1288DDB0D2DD3_6031_UN | 30 |
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