smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCC(COC)(C)N | DD700F00CE456932_351FE7CA63805D65_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CBr)COC2 | 6D5AEF55516E3180_4623EBAA59129DBE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)OC3=C2C=CC=C3 | 9DFF4CCC37751472_371447C4D2F6FEDA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC3=C([N]2CC)C=CC=C3 | 854C0D972056225F_72E74225959AF4D2_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CSCC(N2)C3=CC=CC=C3 | E7052732C093937E_65EA16534DC8BE69_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(=O)OC2=CC=CC=C2 | 1DA7CEFBFAE09B5D_9D8015C9875817BB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)[S](=O)(=O)N2CCNCC2 | 2BC6CEDD628F9B90_FE1D539796007398_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)C(F)(F)F | 0E23AE2649F20B00_19AF9B0AE3492211_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=CC(=CC=C2)Br | AD33444528B1404C_E68F1D1CB22D3BB5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)N | E8B68779EC42F1CA_16AB23FB3113139F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC3=C(NC2)C=CC=C3 | 58B44F6769F6DC9E_37C4E183BB5FAE46_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CC(O)=O)N=N2 | 775A4ECFD533F5DB_B2DBA406C3DBFAB8_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(N)C3CCC2C3 | C54BBA796F85037C_EBA33878D9766BEE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2N[C@@H]3CC[C@H]2C3 | 837754F26919F02F_348EACC35216491F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2N)CC3=CC=CC=C3 | 090D47924C4FD4CF_B5BB60FB1D7EECFD_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(S2)C)C | 47EA9961C738C8C2_551B63FB7CB12B5C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=C(C=N2)C(F)(F)F)Cl | E5F0C398513487A4_A07B3167718CF145_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NC(C)C)C2CCCCC2 | 2144D8FF08E969FD_31ED55EDBAB76F76_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(CC)C(C2)=O | 8F3F1D958E9C78E8_E6545F0725117808_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(CC)C)N | AF93EE1E719F49BD_898CCDBB1C63C461_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C)C2C3=CC=C(C=C3)C(F)(F)F | F5D77442F6075DF5_0DBC85638806324E_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(CN)C=CC=C2 | 4F9DD47CF6762D89_05F41F2EEEF0097E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(OC)C=C2)C | CCCBB2674FE86528_765EA6B975498258_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=C(C=C2)Cl)Cl | 1200C97755187ACB_7511CB48F5CB606D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)C)N=C3SC(=N[N]23)C | 5EDC768DC96B2C2B_75C38D74304CD037_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNC2 | 6046428FB5200349_2805D4E95F577A0F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(Cl)(Cl)Cl | BB21789865C7D906_4F9035858506DDF7_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CCC | 7BE1D9D99BCDEE79_BD4529915B83D30A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC=C | FC4A0A48F16B7A02_9ACDDF6A10CF11BB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCOC2 | 490D6B16A6E523C9_7432728B746275C8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(F)(F)F | DC8043F3DC3227A3_4FFB654571D1D5AE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)SC(=N2)C | 4192E80423A19CE1_0A31DBABEC0954F6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2CCC)C | D53027245AA28DE0_1BC3D1280DF7A507_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SN=N2)Cl | 872F1D7DF42F73AF_5C5C9798101D9081_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(C)CC2 | 1C885D4BE72A64F2_73234D5F9EDEFBDF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)[S](=O)(=O)C | 8118C26272A00A5A_A1A45907132815A7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(C)C2 | 523C661DF64E7D20_AFF3E1672BF36074_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CCNCC2 | 4D82B406CF7CAFB9_66F572D0D6CD962D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CSCCN2 | ADF7D17A194BDC8A_DE9D405C01E83A87_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)OC)C | 5AAAB4ED4D373DC1_09D3690A5D48A7D5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)F)Cl | 2B566D65CD18D7B7_4A09B1D16743BACC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCCCC | 6BAF624788991D92_59B49D67602BB13C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC#C)CCC2 | 7BF22F8E6110E3B5_A4D33849F10B4D09_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=CC=C2)C(F)(F)F | 5198BD9A3D384EAD_290D7C7DA9526FE7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)SCC3=CC=CC=C3 | F212491C280D9336_B4FFDA001A722F94_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(CC)C)C=C2 | E6A3181A0C42107B_60A74D44A73B6BB8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3(CC3)C#N | 027E909667996FCD_17AB537B25C335E7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N3CC2=C(C(=CC=C2)N)C3 | 2548A7D5B466192D_CFB40317E1319D27_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CBr | DDD56430FA3A706E_398D136A16C28C46_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CNC)(C)C | 156526D1609C1E0D_110AD0010906F6CF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3O[C@@H](N2C=C(C)C(NC2=O)=O)C=C3 | AB33B0A19A7910D3_CAADCBE43D994A73_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC#N | 4D7D578DF84468F4_07680AAEA0341A67_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC[S](=O)(=O)C2 | 64F85BEF649DFCEE_C88A730C18F58758_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2CC(C)C | F39E40E331235E97_4A2F5EE99F037953_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)NCC(F)(F)F | 3FDD30D55D9A8E1F_88A51CB64C93693A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC#N | E524361834DBEE70_A2C6C634ACD28712_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCSC(C)(C)C | 37A6D2D64FE57F6E_FD758C0174B67986_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(SC)(C)C | 6269E37EB9EEDA04_F950B3002E2692FB_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(CC)S2 | FE3191B8087F2B6D_8206075D96CB3E93_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCN | 7C909CA7070E722F_EE09025E446EC8CC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)CC | 866344BF4B0F9071_A5C18451F7332A91_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2Cl | 2F8FB738B695A771_14DFE714F5670EA5_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 | 36C4BAACCE29F72B_4F20E4B5DD5DA231_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)N=CC(=C2)Br | D3FE7AB55208ABC5_106E43ABBBE506D5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC(=CC=C2)Cl | CD1AF2599E55D484_D5C3216E6CA51B68_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=CC(=C2)N | 7BD41DEBB531CD81_B0E6582BAE5A0D16_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=C(C=C2)OC3=CC=CC=C3 | 4C2A717C02971A02_EC83540A92CD360A_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C)S2 | 8AA02BC36D2584EE_7C70027D70666A0E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)Br | 62ECFFF60E1C8E3A_1A448A7C9C481212_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C)O2 | 2AD81D919C86EB61_240E2BBB1FA49BAB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 0C49D9476D368CFF_EBD0B016586C652B_6031_UN | 36 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)NC)Cl | 10B5E90F7A6C45D0_AD54B92AE4FF2238_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C(N)S2 | F7E3FAD81F46C5D2_9677A1C0139123D0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CC)N | F14E69902FDBB8B4_26778BD3CFEB2876_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2COC2 | BAA571DC55906330_C6B9637987A71793_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)C | AB9581BB36862671_229C3ED37982A0AD_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(CC)(C)C)C=C2 | 9310E7ABB3D0BA41_D7DD62ADE2C9CC4E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=N2)N3CCCCC3)C | 850A4D6CAEA3AAE2_7042354BC047AD23_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CC2 | EE503DD97DA9BF3A_F9BF98092C569A93_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(N(C)CCC2)C=C3 | 56594E14085E0C3F_27CF5A56BB19325A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC(C)CC2)N | FDE243458025A0AF_B5C348B581A88951_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(C)C | D068B55E7BAFB4F0_EB862528784F0476_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC | 30793ED5D4517153_1345F091FED2B071_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC(C)=O | FE4B8E10EF103F3E_93345C36F9198ED6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2(C)CCCN2 | 3ABB1C074B428CE5_499154C510F794E6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC=C(C=C2)F)CC3 | 0A2DA2786C6BD299_188F57A9279A1647_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2(CN)CCC2 | E5C9184CC0295447_40D9C10B55367C51_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C)[N]2C3CC3 | A78677CBC981FE6B_D4D358E5D39D272D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(NC(OC)=O)C=C2 | CF8668523865991E_19A7B26E1691A57F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=NS2 | 530963057023D74C_1BE0BC4C9E567B5A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=N2)C3=CC=CC=C3 | E9B821289347095D_98767761CD24BFCF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCOCC)C=C2 | 0C17A7C7C4B211DF_04A420D914392B40_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C2=CC(=CC=C2)Br | 40933488EA73C36F_1620CC8811E48E7A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CS2)C#N | FC97FA82DF0BA076_EA76B556B205D5D2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CC2=C(N)C=CC=C2C3 | EFC5167FFF69CA02_B3E024EEE9A1BA07_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC3CCC2C3 | B49A1513F457A62B_1771150046D6C8FA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CC3=CC=CO3 | 506AF146E8F6F376_7720262B121E68C1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)N=[N]#N | 8200E6AB59AA3CC1_35AB520DDCD83254_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCOCC2C | 19691DEFB666BD4A_D95AE4849310CF21_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC=C2)O3 | 5A61CFF64417B089_D60EA00AAB169DB0_6031_UN | 21 |
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