smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCCCOCCCC | 3D9C7135D4CBED43_573760FB060EDB93_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(C(C3)=O)C | 0C455B7DD6374533_F70429FBF4467AD5_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC=CC(=C2)C | 1BDBEBFF41622659_D66BEB116A92181E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)C)Cl | 20C555830DA9F877_76CB814AF1667E77_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=C2C=CC=CC2=CC=C3 | 25361D36E7FFFAFC_1274857EA3556C1A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(N(C)C(CC2)=O)C3=CC(=CC=C3)Cl | A8ED806B16DE8822_596E1A851080CE75_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCC3=C2C=CC=C3 | EB9BCEEF8BA51087_9969BB243DDFC0C9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC(F)(F)F | 3621160634CEF517_A38EFB7659EA8847_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C=NC2=C(SC=C2)C3=O | BA0FB1A267BBC9B6_214810C049DBF1CC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CN)N | B170BC4D4D92E3C7_3952FF6FDD66F7DD_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=CC=C[N]2C(=N3)C | A8CDDFE5262D5642_1CE2F3263C35855E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC3=C2C=CC=C3 | 3FF82ECCA0D74200_8349A103AD58ED7C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOCC | C3C7221AA9A9F1F7_359678C2A29C3815_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)N)C | F403F86675517FAF_A0B8769C28C749B6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2CCCCC2 | C96CE5F9D7BC7415_6CACE0570F0C8558_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(OC)C=CC=C2)N | 98409FF53BB47D14_A6950598E8D9B5F8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC[N]2N=C(N)C=C2 | 1341C2CD1DF28929_82B4793EF4B50183_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2F)F | 70A159D94DBE4157_C8DC1130E19FE394_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CNC)C | F7DAB6A4333E30A5_DED88E209F04D838_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N2CCNCC2 | 99404D0F9325F446_F5CF4CE2A6CA54CE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC=C2 | B2D97BFDBCF6D7C5_3E960CB1A0C377EC_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C3=C(O2)C=CC=C3 | F4611BDB8842D348_6B5E6EAFA5583F21_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(CC)[N]2C | 5B5BB3BF2CBB3152_BAE214453952F9B4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)NN(C2=O)C(=S)N | FF03F43BF4DDE5AA_21CEA7BD54A713A0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCC(C)C | 5D2D34CBEFE603DA_228D2B094AAACF40_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(C)(C)C | 04043FC0316C8595_2C9630B14AF57801_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC=C | 5667C75BAF9702D4_FD0DDF2CF8D2ACB6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC=C2)F | 7552838A0A9AC964_721325595BF2E87D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(CCC3)C | D426D42A15B8F63D_382B105445D8ADE2_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(N(C)C(C2)=O)C3=CC(=CC=C3)Cl | B2A125578FD02D2B_2A6EA53BA1486CBD_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(CC3)C | B8BC96E43C0F9EB1_25E9DAC9718F5A16_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(C(OC)=O)CC2 | 7C5EAE39706FF356_D33ADA3820E7C261_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C#N)F | 54CA8C490D364E9A_7C9D8C3AC63E1C98_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2NC(OC2C)(C)C | 5C8DFEE9C6401AD3_1591CD88ED111E1F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)NCC2=CC=CC=C2 | 239D4F7D6D37A595_9855124CFB84C50A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CNC2)C3 | E5BB42602B937DCA_C8F81A4641A995B4_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(OC)C=C2 | A42C54F4654FF920_9B81E6129F6DF80E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(CC(C)C2)(C)C)N | A038DFF1B65499C5_9A1080E1A7FB51F9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=N2)N)Cl | DD9C353A6CC82E84_72F76C66E78AFAC6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(COC)N | 4B6C2DC7966BDB8E_5C1BAF23FF9246D9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(=O)C2=C(C=NC=C2)C3=O | ECB75D08D8CFC04C_8DF6BFE8CB532214_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(N)=S | 56671A6389249504_74955181521A2ED6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3CN(CC2=CC=CC=C2)C(=O)C3 | 085BBA95D2461BFA_7E23DA189959566C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2C(C)=O | 3E84D0BB47F34BFE_BF9EC95D7509C8E3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)N(CC)CC | 787D04B3D54EA362_9229129DDF81F2E5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)CC3=CC=C(C=C3)Cl)C | 3C4E3C95761DF0C4_C05280AC609890B7_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)OC | 9ACF9CB570E248D6_16C7BEB25AB7BE64_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C(F)(F)F | 840DD42CE0B4EFFE_B9A180F34B1D4B87_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)CC3=CC=C(C=C3)F | 86934527414D40D3_EE1EC3C321DA0F59_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)CN | 7D4E6ED2B3F63A50_C18C922ABE9B5613_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3C=CC=C[N]23 | 1E692F2D904BE6DA_319A550335E927EF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OC3=CC(=CC=C3)[N](=O)=O | BA0492D7FBED2C35_379034810CC5A168_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC3=C2C=CC=CC2=NC=N3 | ED28ACCD2F8ACBE1_07B76108CD2CB57B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=CO2 | 3855EC8ECAB4DF4B_3387CA12D941B2D0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C)C=CC=C2 | 642996CB4625CF81_A995111A62266E9D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NN=C(C=C2)C3=CC=CC=C3 | E5C2F4E1F3EB7CBC_6E8DE9C61A836CD3_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)COC2=CC=CC=C2 | 26D517C774EF1309_6927C72FC16D40B0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N]3C(=N2)C=CC=C3 | 9B9588A11866FFBD_6BADEF3C8D93CB3E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCS2 | F7E85060EB8A4101_E5CC953CC468FFB4_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)OC | 2EC5333DF049E182_B44BC2C74BA72AC3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N+](C)(C)C | CD5F9502B32D6225_CF235E473E48C045_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC)CC2 | 6FEF4185DA18E3B9_33AAC5FC54DFC7B0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCSCC2 | F0A50BBFF7D0A7AE_BAB7C9720B5AB414_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2CCCCC2 | 736110354C03B041_11DDCCE6F040FA1F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CCC)CN | 8B52C20A4E0B7A9F_DE8C7BE60EB1234A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=CC=C(C=C3)Cl | 249CCA230B68EC5F_46CE924D583FAE1D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(C2=CC=CC=C2)C3=NC=CC=C3 | FC665BC51A4C0189_2E5A89B44793124F_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)C | 896D752226996F50_EBA9DF77F6E30ADA_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCSCC2 | E3C71294025D87C8_A090D52623F70D16_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)N2CCNCC2 | EF768C48F286A687_408859F1F438FF78_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OCC)=O)C | 23CF29943D84F12B_37CC23E48279C601_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)(C)C)O2 | 2CAF5EF6318C5562_3E4DE8ECCEFF934E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC=C2)OC(F)(F)F | 52CDAA6013A9042A_45C0311A54B15BB6_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(CNCC2)=O | 6A94361A1D3E0BE0_B1B5FE437EC9E2A7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC=C2F)Cl | E34A2E50AE579859_D4FD05840DF3B71D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=CC=C2)OC(F)(F)F | 7475E85F56B682FA_4593AB5E7DA40D5E_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)CCC3 | 4A1BF01FAAA95632_AE1C64B520D632B7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC=C2)Cl | 8FCF367E16C520FD_94687CAFD1B314C0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC(=C2)F)F | 6ECAAACF514BB408_CB5596207A33B535_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NC(=O)OCC2=CC=CC=C2 | 10CFFCEEADD8C86B_DCF1E1AA35AF7332_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)(C)C | 452D4EA271D933E0_6F5931C94A922E34_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)S | 61F85CD18B4D81C8_790021F60D8BD98A_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=N[N]2C=CC=NC2=N3 | A34C265083856A1E_41565C40FFF3559E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCN2CC3=CC=CC=C3 | 861693546D8ACD4A_D0533165CECF69C3_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Cl)OC3CCCC3 | 6B183CD6D89DFDDD_B6A191062E67B7E4_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC(C)(C)N | 8C0EA74CC96D58B1_9B716998FD0A72CB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCSC | 2666D46360FA4BFC_0422D5CE594ADC87_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)CN | 7752171FA5F4D6DC_99626D6C6B2D37C9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Cl)OCC3CCCO3 | CD36A2F278F02E78_04956C3C729F4361_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCN(CC2=CSC=C2)CC3 | E8CA389986DBFF79_E2C6D0F809B77EB1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCOCC2 | 059FA3DBC7E672D0_5DA74DC21DAF7610_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C=C[C@@H](N)C2 | 4BA49B3C7BDFC4D9_024B6B8E9BA648B6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC3=C(C2)C=CC=C3 | 5CD6168D0532CEF8_B5C858E4C7CFBA22_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC3=C2C=CC=CC2=NC=N3 | CF49F8A3F03B3B08_A4D6C7C26DF4A81A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NC)(C)C | 15DC72B53960B3A7_963EC40126C77E08_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(N)=O | B0B690485CA494ED_392323399B1A53CE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CC=C2)Cl | D869DDD4CADEA3CB_F9882CE1C627DE0C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)Br | A6846CEBFF408BB1_9CDEA40D97B54643_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)[N]3C=CN=C3 | 2D7C55915369EF6E_2A9471F4903DAAF0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)[N]3N=C(C)C=C3 | 63DE1594D7B63512_F7138690295A2E16_6031_UN | 24 |
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