smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCOC(=O)C2=CC=CC=C2 | E89F422E46E85BA3_BEE70E7392B77380_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCO | E0EA0C598427E518_854A7E18D387C9B5_6031_DP | 14 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC(F)(F)F | A21962A8895E8285_1681B29085BADB61_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C[S](C)(=O)=O)CCOCC2 | F19EF053B2625A8C_B6F1708BE7EF4A8B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)Cl | 9F1F63CCB065610B_F33FE8DFD8162669_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CS2 | 047692C7F17F557C_7AF88C7D9F9EA544_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CCC)C=C2 | BBDEB437D0CFE73F_88C07C346238FDAA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OCC)C=C2)OCC | 89EA71A97640C5EF_F6DB1FA86AA420E3_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CCl | 48E2D17A22EA4081_683DBD3A3C5E1B69_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(=O)COC3=C2C=CC=C3 | EABE9C3131134E11_A70906136024FCA8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)OC(F)F | AE769D014CFE7EBD_47BBFFF5B95440CF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCCC2)C#N | 57AB187FDEE2D7D2_89D7FC03F0A5EFFE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CCC)CCC | EFFE290182D50643_9FD4B35171700246_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(CC)C=C2)N | AA1388703A603E19_61E5CFA104353E10_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C | 1B57F5714DCFBE2C_89880787B9D4380A_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=C(C(=C2)F)F)F | 40234E28DEE33DF7_BDA724CC719F1832_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C(=CC=C2)F)F | DC0AD26E7C14935F_8A8C7E386F912FEC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC2=CC=CC=C2)C3CC3 | EFF476835F35BBB0_E6D0D38028F68FBA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C[N]2C3CC3 | 3A5414E472B20D7B_87557BCB56101BEA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCN | 06B7F243F6AA5F1D_50AC8547FD74C848_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(CN)CC2=CC=CS2 | 39D5CAE23EDD8FAB_D8BB801B936CF7EA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C(C)C)CC(F)(F)F | 3C9C7E948C10BD28_1C2CA4A9C0FBFE50_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CN(C2)C3=CC=C(C=C3)F | 9448A6F1AFEE063D_AD67D60049FE22B7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2CCCC2 | 75D434C11825D8D1_5585678A4F180B9D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3=C(OC)C=CC=C23 | 1B82ED7028896711_59EC5C74AE90835B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)N3CCOCC3)C | 910DE853F6444AB3_D95295CFA0CEE474_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN5CCN(CCCN3C2=C(C=CC=C2)SC4=C3C=C(C=C4)Cl)CC5 | 985F1E6A457089DF_7EBD423CF8D70B80_6031_UN | 37 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(=O)OCC2=CC=CC=C2 | 530604B173D97A65_52566B9226CCFCCD_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(S)[N]2C3CC3 | 8A2103E73406BE76_29E285B0F0A6B00E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2[N](=O)=O)N)F | 338455A44A4E6939_655D9E5A84670CC6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=C(C=C2)Br)C#N | FF484DD0E49E36D2_956E9C401B03E2D7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)OCC2 | CC544B8CD127640E_C1FC4F05FBDAB96E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC)C=CC=C2 | B28ACAB15FF0239F_A0576E990C3C557A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(N)C=C2 | 260BE969559864B7_0DA990693C7415D9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COCC)CCC2 | 364D39D28FC2BEDD_53461C03A882D0BC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=CC(=C(C=C2)Cl)Cl | 12AFF0A30848DAB0_38AE3610EAB7E28C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCNCC2 | FD4EA073EC2CCAEB_87B06F930026BE70_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=C(C(=CC=C3)Cl)Cl | 5BC1F54FA8CDF079_6423143C103E0C18_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C[N](C)N=C2)N | E5DE4F75F65B53C1_9CBDBDDE55E85A41_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C3[N]2N=C(C)S3 | 33BB7D80D8CC64CB_CCAAA35241F928A4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=N2)C | 377D71900646EF8D_865625094A040B4A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)Cl | 82D94094BB4E6EF7_B64A731B1783DB97_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=N2 | CAC3E233F6D799ED_9902C75C3300BFB5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=CC=CO2)CC3 | 459AB1004A35DDB8_9A9381E7EE670525_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=C(C=C(C=C3)Cl)Cl | 8FDAECE5185E8EDA_F1F305614B7E6536_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=C(C=C(C=C3)F)Cl | 76C63E3392262DE9_A472249A8146A1B6_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H](C)N | 45CBF8D81F1A662E_FB7B66C68417857E_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CCCN | E320BE35C87BF671_05FE9B7A256FCC4A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)[N](=O)=O)Cl | C83733EB3600201A_26E8C640F2E3D382_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CN)N | 347460ACC7EE06D0_C0E6A4BB96765788_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)ON=C2 | 1CBDBBCA0922D2FD_721F5848F5DB36FA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)N=C2)N | 9D2AD4954DC4CF80_9E16EBCD4E8D977A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)CN | 60EBC67F18E5998F_8C2A575164B423C3_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CC)CC | ED8DC4663177C942_F359639A5E880807_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2CCCCC2 | 0569EC12BFAA93AC_578D23671EBDD9FD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCSC | 4C3901ABFD547AE8_C1C0FCC5EC1F2BA5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3C=C(Cl)N=C[N]23 | FAE2E531DA46112E_64899A9ADE9CEC65_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3C(=CC(=C[N]23)Br)C | 689635F251C3E998_EB373B3AE3BA40BF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC(=C(C=C2)Cl)Cl | 11E6CA060CE174B3_D1C14AA994203D4F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOCCCC | A3A1B5E7A578FB62_358256FA1AC7933A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCON | 0B66335D915218EB_8634C73F84C603AE_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=C(C=C2)Cl | A12E208F5A1C451E_AB4D2DB15BF41291_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)COC | 3A38EC653840BF8C_597BA427B8364D65_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(N(C)C)C=C2)[N](=O)=O | 4381536B91CDEADE_9236D1D768C9B412_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(=O)C2=C(C=CC=C2)C3=O | D12BB3A53A6C6E86_0080969067FD24C4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)[N](=O)=O | 9A885E11EF260F62_C05920337D14ECD5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCN(C(C)C)C2 | 23460D7A1614642A_1A8D81D821EBFCD1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=C(C=C2)F)F | 3F258E32F672A05E_09EE2AFC1962B608_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2CCOCC2 | EF491C762E5CE818_BD7FF228ABE1031A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)SCC3=CC=CC=C3 | 7ECCEF7061BA00CB_E821FD333AC0F0B8_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3COC2=C(C=CC=C2)O3 | 3093E9B72F8FB5BA_83D2AF6AE55CD8B4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CCC2 | 37EDC035FC4EBF97_2D574CD27F9D9621_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C=C2)Cl | CD803A4AF956BD3C_C5AC2A17C9993A52_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCCC2 | 3E8D77407BBF476F_35AAA0DCC3971689_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)C | FB9A3ACAAA7F95A9_52C62415F65D62CD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)C3=CC=NC=C3 | 4096EADB2B8916B4_E4223E50C26C4288_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CN2CCCC2 | 10BE1916C7FFFCC0_6202C8A05761B83A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=C(C=CC=C2)Br | E4A8035EAD3524E6_24663E2F60DBA4C3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCOC2 | BC7435D0D626C781_04DD6DA826843F97_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(SCCC)C=C2 | 41EB79EE15FA1959_01816499D24FC082_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(C(OCC)=O)C2 | 1618E745D28EE482_59FC974B33122300_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)Cl | 2730BFA9E43F211F_8249DE0BFABB06B1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=CC=C2 | 9041791CD324833E_41F82F8C74688325_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCC | B2349A752F23D5A1_A9802F271ECC5468_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=CC=C2 | 0DA523B1FFD7CDF4_E527480A5CC6C1F3_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C)C=C(C=C2)[N](=O)=O | 3FE1BD0F926B2337_085AC190969607C8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C#N | 0C58EF8741B76937_947F55801A8F0117_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C(=N2)N | 2D22712887318CD9_A85A0449226BB550_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(COC)C=CC=C2 | 256A86B4734F8447_8020F6CCB09B1468_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CC(=C2)Br | 5843F440E9077FE2_E9AA3C2B7EE7188C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCOCC2=O | F4903C7323260043_725D6B5C34E28C22_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC#C[Si](C)(C)C | ACC3BD88F9EB3776_0CF1A02D98B58A8B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2N=CC=CC2=CC=C3Cl | DEA6DB2489017781_38B0F3A3B993DA39_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)C45CC3CC(CC(C3)C4)C5 | CE8B66147111DFFE_A2074E8C2F3B7172_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)F | 15F0E70883AB789F_9AEB5E0F8AF50826_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)C(OC)=O | 918EFD29A8F1B6B3_0E68888CD8B68123_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2)C#N | FC61C006017D8A9C_A981081C0EC7B748_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2=CC=C(C=C2)[N](=O)=O | 765BC56D005B82BB_FEA3AF3FCA6BAED4_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[NH]3 | B8BA2549E7AE202E_E3081A3B958B1B37_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NN=C(CC2=C(C=CC=C2)Br)[NH]3 | A13FCB2367D1D7B7_2ADC64C1CD6F0519_6031_UN | 25 |
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