smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=C(C=C2)C(F)(F)F | 096AD2F8112641DE_9C628DF441B45780_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C(=O)OCC2=CC=CC=C2 | E2934B705D93C096_77984A38E565330F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3SC[C@@H](N2C(N=C(N)C(=C2)F)=O)O3 | 8F8EC21EFB06C3B3_2F8490540A634F6D_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=C(CC)C=C2 | 85FE193CB4492F08_A5A01E4074C9E3A3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC=C | BD884E2FD59583AB_3731914DA8EEC0D0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2[C@@H]3CNC[C@H]23 | C253958AA64A0A68_24B940E32478975B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)I | 60ABC3A7F05A6AEE_F461B4E17EDB167F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)Br | 6446BB0C3063196F_F08334D122ACC683_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C(=N2)C | BC5F586BB5D58138_9AA888623FEA0628_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(F)C2 | E554925B7B7BEB2F_124A34FD8BA37A1C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCNN | 8E986F5578DB6B90_BFDB3D8CFEB6AA59_6031_DP | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(C=C(C)C=C2C)C)N | DDCB71FA71F761A8_C4EB726BB42EA94F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NC=C2)C3CC[S](=O)(=O)C3 | 6AA65FA5208A6905_67856BCE29B12F38_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(C)(F)F | 9EC1C94BDCB49A4F_3E250B63A977CBBC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCN | 3A52A1ED3210AD42_1AEA78BB7ABA7AA4_6031_DP | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=NC3=C2N=C(N)N=C3N | 5A0CF943A9F47AC9_374D05F5AAC50074_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCNCC2 | 0AC843168F75D7FF_A41457C068EC9729_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2CCCO2 | 9611CD64D629CB31_54F1651D5C41B63E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OC)C=CC(=C2)Cl | CFA1F51B0333DB15_A65147A8261ADA10_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(OC)C=C2 | C9A6642259525BA4_D897E9EB3E7C3B68_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC(C)CC2 | 709B9E16E96FBFF3_62E8C52330AD36A9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)C(C)(F)F | B2A7403C99CE2575_A5B5F92B98286EF1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC2(C)C | 835AE038ECE30C2E_8E75824C0FBC5645_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=N[N]2C)Br | 24DEBDC94EDAFD32_783215720B9C4EC0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCC | 44C904A0F5DCD02E_671D108F27F8677C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@H]2CN | E4B1616666F10841_4D1E5B41E49AF5CD_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(F)C2 | 5E8CBBAB5F2B0BB2_D1BC8DB782C20E03_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(CC(C)(CC2)C)S3 | 63CBE0F2B07EBC1A_AA5652BF85FF8C1B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC(=C2C)C)C | 055FCE5E9D16C26E_70EEE37FB79912DC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC2C3=CC=CC=C3 | BCF802F2374D87B7_AF22B113BD094F43_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C([NH]2)C(F)(F)F | 29EA8968EFC57E9D_983805AE523DEDCF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3CCNCC3 | 164D3077099A3BA9_DF582564FC2BEC5B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCON | EC7359B7997F55E6_161647787AA7CF08_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3N[C@H]2CCO[C@H]2C3 | E5BCBC135B725825_2D14CB32E5E70A6B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(OC)=O)C=C2)C | 3B84FC5E82BD65D1_7FE66D3176A865AA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)C=CC=N3 | EA06C5F435FCF6F1_BCB24B9FD9206A14_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC4(C2)CC3(CCC3)C4 | 6268FD36FAF6E282_0DC57F54B5D0EB51_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCC[C@H]2C | 318F60C611DD7A24_0964074651D9FFA5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=N[NH]C=C2 | 8545967527362EEB_AC97950D6D651115_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(OCC)C=C2 | E7B047F31F7FA2D0_217B983AAF429F5E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C(=CC=C2)Br)F | 47AD575E7D89A7FF_88B0FEAD8080B378_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](C)C=N2 | A019DB8406A98DDF_2F57CA290781DE91_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=N2)F | 5A8FCDCE5995E338_603BF6566A80D959_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C)F | 983FC6D1F1A26713_40A8A30B65E18552_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(Br)S2 | 94AB7E0604D187E2_8D5A7962BEE576AC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2COCC3 | FC826F9439E45EBE_7226FEA85EACFE49_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3C2=C[NH]N=C2CN3 | A182E9AA238A9913_E192B2B60AC29292_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3C[C@@H]2NC[C@@H]2C3 | E03CDD982C6CDBCA_3281FD00E77B1055_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CNC(=O)N2CCOC3 | 8EEF3161274D93AB_4433B8B611580185_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(OC)=O)[NH]N=N2 | 46B161889D41C757_1B428E520B59777B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCN(C)CC2 | 87DF81CBB15F5E3F_FDFDFABDEB169390_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC2=CC=CC=C2)C3CCC3 | 50EE5508AC0B5AC7_72BC8E23B42208A9_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2(CCC2)C#N | 2F3D4CF4FB22FAE2_052A0F0D0B475279_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2CCCO2 | 7646937BDDA1F82E_99FB2B1D0AC26338_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(OCC)(C)C | 938C4AB999A50509_A997CEFD0E0EEE7B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2CC3=CC=CC=C3 | D112F404B02E2AA0_21E45843E1BFB39E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CN)OC=N2 | F0909C2DA759705B_996A531DA1C40DE7_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC=CC | 016F5F007DA61E7C_2A15E0B551840221_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)N3CCOCC3)Br | 938D0AAA9A7A4345_B433DF5BDF716868_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)OCCOCCOCCOC | CFA7BAB2AFD37AEB_C7F39A7559447687_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3CNCCC3 | DEC26B002A9111B9_57AC77C7978AB77C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)CCC3=CC=CC=C3 | 181F14F5AFEC50F5_5014F5F235D2BE95_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)C3 | 88BBAACAD71D57A1_712E753D22B05CDE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC23COC(CN2)C3 | 1DD066650C353707_2017EBBD88D5E026_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=C2)Br)Br | 0664D66454FBDF15_D151C0C8672C72A4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC=N2 | 89C7F4E49680FA89_7E553E77AEF33CA8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H]3[C@H]2C[C@H](C2(C)C)CC3 | E4885CF55D25886B_93F382B5A02D7A45_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCNCC3=C2C=CN=CC2=CC=C3 | 072E11E8F1C0B85A_8A7B0108770D8ECD_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]23C[C@H](N)C[C@@H]2CCC3 | 1CA8E5DE71667544_C2B2704BA5BEE654_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)F)[N](=O)=O | EF6077FCD448ED8F_63F3DA9897A8AD49_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OCC)=O)(CC)CC | C324B6EE4E5F63E5_0E64C5F7890C2B13_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2(C)C)N | 5C7766A2CE570CD7_AD2CBE569F4792CF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)CC | DA8DE097A27A83BB_2F41051D3CD330C6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)CC | 31CB711C9BB39FB2_F72EC268D6CFA073_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC[C@@H]3C(C)(C)[C@H]2C3 | A2E440E96389678B_7450F080938D94FA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C3=C(C(C)CC2)C=CC=C3)N | 11E1DF7BE4C520D7_A85E99DEE3571112_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[P](OCC)(=O)OCC | A2113F288053E8E9_40F58139872DE45F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC4=C(C=C3)C=CC=C4 | 0161B8770A9A9005_50DC8443C848C98A_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCOC2 | 34FCA82538E799A0_6BB7A03904BE0E38_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2)C(OC)=O)C | 057B4337B4163481_EC7A530350431D98_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC(=N2)N | 56434D00D812E184_DB4167E85ED2AE21_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=NC=C2 | DDC55B6E177174F7_8CEA8509D8D37EC5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(=O)N2CCNCC2 | CF47E7D50353036B_01C4F8E0A740B940_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)[N](=O)=O | C46885AE40780D9A_CBD1ED49EC405FD3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C)(C2)CO3 | 5F57FC215B70313D_1C81C646A8CCDDF2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2COC(OC2=C(C)N=C3)(C)C | B6653AE190222490_85930379A4DBF129_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(ON=C2)C3CC3 | 055EC78128478A39_0091A31D7F1E9EFC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCCCC2 | C16D866B1FF248B8_AB9A68155275645C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)N=CC=N2 | CEF8241E0921AEB9_FA97AE906A235A56_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C(F)F)N2CCOCC2 | 8A21E205D89AD62F_3C2115B97D7E4103_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CN)(C2)OC3 | 7B4403CC8D349A98_7D48C4464C5C5051_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)N(C(S2)=S)CC3=C(N=C(N=C3)C)N | 04D5F73C8E99083F_C0935F0021192F03_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(C)C)N | CC49C107BFDA6148_B812C0974ADB36DC_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCC2 | 2707EDC1D7B96F87_65582318E2D87926_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)(C)N | 739F395904C71C7A_547A7E09C03B956D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC2)C#N | 0C7B37CAA18B48DF_0DFFC175135E351D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)CN | CA3A8E46544D650C_16961F8E7F2042B6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(O2)C3=CC=C(C=C3)Cl | 55FB0F1A03D79A0C_8DB8E44CF044CB91_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)C[S](CC2)(=O)=O | DF2C6F35C77D5665_83E0E97A56186B60_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC=CC=C2)CC3 | 0B25E921B1C47B51_55C1BD709395015F_6031_UN | 22 |
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