smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)C(F)F)C | 85C724C94B72911D_9A758F9A41565895_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC#CBr | 329E5826008CBD1C_6DFE1D8A07C14E78_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)OC3=CC=CC=C3 | 98674901DDC7858F_F3588CEDE70D7F47_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=CC=C2)Br | 9AE4604365820916_9912EA2C09A3D0E0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)COC(C)C | F6A0BF5716268844_1D3A958E6B045BE2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C([NH]N=C2C)C | 31C3100059F31CC9_B6C904A476876D2B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNC2 | 6046428FB5200349_77467E12DF723849_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CCN([C@H](C)C2=CC=CC=C2)C3)F | A6BBEBBD407E66C0_E7C6AB2342F92668_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CC)CC(F)(F)F | 5E10AB36EB3BF43D_60F1A9F9871D30F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)NCC2=C(C=CC=C2)Br | E61FA1D4F4014D56_FF01884715B67550_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C([S](C2=CC=C(C)C=C2)(=O)=O)C=C3 | 7FAAEC87F5D7F53D_604A3266BCB72A7F_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CN)N | 84B91497BD31E67C_2CE6286D1975528A_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC=C | D741D9A78508A7A3_9E7EE1484D407F10_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C3=NC=NC4=C3C=N[N]4C | 9F8F6DEEC6075711_A7F0D7E489EDD9B8_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)C)CCCN2 | 810BB37665D24F9F_8F3C078851303344_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCOC | 8041961946ABE3DA_DB2319BE8CE4CBE8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC=CC)N | A32EFB33A7523F48_3FD2EF46F6E283F5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(OC)C=C(C=C2)C#N | D1E4113EC3F3020A_28175A331C224D90_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C=C(OCCC)C=C3 | B7E15D7948623DFE_97893C1E31B6ED2E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NS2)C(C)C | 291CAA2A04B4283E_9198D2A8BB20B1A5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)SC3=CC=CC=C3 | 32F4D4712D3886A1_6A05ABC4C0517AAD_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC#C | D22420B38E064C40_FBE2CE0968EC3F5D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C(=O)C2)C3=CC=C(C=C3)Br | 935D4212339F9293_4E5A1B006D0726EA_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NCC2=CC=CC=C2 | A328E02CE6A5B7A2_A28D2F5CCD3A064E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC=C(C=C2)Cl)CC3 | 6C12E2577A2D8C19_EBE18BC8560AE4CC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3CC3 | 7D83501A379455E0_5AD1586D31F6047A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)OCC(F)(F)F | 8C388DA328B4A08B_3E3B97A8673B4159_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCC2=O | BBDE848EE79734AD_709835E6D3E34C42_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCOC2C3=CC=CC=C3 | 291B33BFE075A857_266422F07909EDC1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCOC2 | 6CA5184CC164FC78_49F6354D570A831E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2C3=CC=CC=C3 | E655B3694E7A9692_F0508E81F2B4128A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCN2)C | 92CD85BDC23E270C_7729941B4E73AA52_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCN2 | CDC26D1920EC923B_494746FAB0028371_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NC(=N2)C | 20255D430EF9EC6B_7BC17B1D9CCD7F08_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)=O)(C)C | 91F008004FBD79A3_F5F2DEF19C4D867D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC(=C(C=C2)Cl)Cl | 0F1F1C5D627913F0_6F065AD03476AFD0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CCN)C=C2 | F74F3A34B5F73C92_6C9879E8007AFE1A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCN2)CC3 | 3FB5A4FBB36B95D9_D4C90C2A8A4D2BE7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(C=CC(=C2)Br)=O | 614C0C914AFFB538_F95BB86A54C9024F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2C)C=C(C=C3)Br | 7A27F58580F7A717_59DB45BF54D839EA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)COC3 | D581A41CAB37C336_2A438A695B8404EA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC#CCCCCCCCCC | 560408070DE22116_0BC7C966802A0D73_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(CC)S2 | CF0A08002D497D4A_89BC5CD921F8CF4C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)OC3=CN=CC=C3 | 601C415BD4DFDE6C_8BA3CFB0D61AF0FD_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCC(CC2)C3=CC=CC=C3 | B98E55395997564A_F75EC45B848E0C8E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(N(C)C(CC2)=O)C3=CC=C(C=C3)C(F)(F)F | 1A6C3F0D624E4495_E5AB52EEAA154DF8_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)Cl | 84420378FBE734D9_E3BA24BFD359D6F6_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)N | 2AC9BEC36E525D35_7D661BD17C2A29A1_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN | 1E7D4E480BD2C4FB_B34DFB2DFDD0E522_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN2C(=O)CSC2=O | B5EF215E3298D0FD_A0A7E46F2BDB99B8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(N)C(=C2)C#N | 81829605AB1E6A3E_966BF18DFDB843D9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C(C)(C)C)N | D07897D428BF40C9_6F207D9F9946E6A7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC=C2 | C7461F39AF4D4C1B_55C95BBAAE4980E2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC(=C2)F)O3 | BA005D6DE3B510FC_ACE005F1042C1B28_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=N2)C)C | 738BAD3B44B5F4CF_6F846EE8DEDE173E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)CN | 60EBC67F18E5998F_3A4BA54FF3F2BCC0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C | 5B90BD4DCCB66EE1_673D432509065912_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CC(=CC=C3)Cl | 2AEB41F9F184C73D_5311D561DBBA441C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)CC2=CC=CC=C2 | 379FDD0439A1FEDE_15439F9FD8653FBE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CSC)N | BE39AD3E85DFC443_D0A76EEB486AF797_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CN)C2=CC=CC=C2 | 25CD61A336CFF357_58621C03749C4DAB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3C=CC(=N[N]23)Cl | 35FB257A8E6487C2_7E51CB8927BDAE90_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCF | 09B3505105C179FF_F3034B3D647FD94B_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)Cl | DE0BC61ABE37A078_FC4C66FBAD462740_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC=C2)F | 6447151D47823FBC_8BA12F098CAEF497_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=CC=C2)F | FDD084365E9368AB_78577A7325526221_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=N2)OC(C)C3=CC=CC=C3)Cl | A27E70218105C432_6FB3692CA57C2691_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3[N]2CCNC3 | 9F08DBA50C985748_CEFABC582F06B616_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OCC3 | 5D944653D5D87898_9EA12E666C59BDC9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCO2 | C7CAE99930DC12E9_9AFBD85C34C5C1E4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](C)N=C2 | E84D03A30C718BE1_31E34CD9F8BB366F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)Br | 03F2F4178C012076_66B2C62024EDAA59_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C[N](CC2=CC=CC=C2)N=N3 | 0F75B6838244D7EC_A58510EEB54D2D1D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(C)S2)N | C5499F483DC92962_C522178A2C79777A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=CC=C2 | C2CA6C2C53BC2215_BCEA329A52DD5717_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Cl)OC(F)F | B83525E52B40E7EE_A05AA63D650C73B4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)=O | 2FD8FD952AE3BF71_A7FA17C8A3FD83EF_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCCCCCC)C=C2 | 388AFF0DEACD4285_7A51477444B7822E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCOC | C6D77219D4A1C7DB_88BD4B5BBF3D75E1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C)OCC3CCOC3 | 1BC0C024F18F7559_9BEABA26A8FA99A3_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(NCC)=O | 1929C35DF99B00D7_BC38E7F4551C0187_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN[C@@H](C)C2=CC=CC=C2 | C80C46920CA31E17_5C7F153CDEFE97AF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)OCC#C | 10DC4F5D400CCBA2_469E9B6AB1B5DDE1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCNCC2 | 42687F460FBA8EE7_FC85DCDAC58F87CD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NC2=NC=C(C=C2)Br | 3EB4C80A91469141_0F486B04299C5C72_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=C(C=C2)F | 20E8B6900367FDE6_2D24B3E34BCA243A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC2)C(=O)C3CCC3 | 2E2035A11887CBB8_F5A0873D60A7E02A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC#N)CC2 | 94A05CD3657C200A_492A3F63C68A2B62_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=C2)Br | 8BD6447EF808AF1C_CBC827E53186EBE4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCBr | 1BA1F237BBEFF75F_ED8CC9CC2F4A8B20_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2N=C(N)C=C2 | 094595BC9B188589_AE98C58BEF313C4C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC=C2C3CCNCC3 | 89C1160130DB6686_F887FD00E3F62167_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)[N](=O)=O | 0A2A018A46826B4D_D23149AC8B55F7B8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCC2 | AB041836979A1788_74FBB33D224B90DF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(N)CC | 3EC1DDED82BC7CE6_8E0B41E4DDD83BEE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C=CC=C2F)Cl | 27F37E8F56FB10BF_C0E4119B9B944C51_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=C(N)C=CC=C2 | 6939B92D694553A2_7A60FE08E8921609_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)OC | 510005920CF836A2_1D225DE51F9F1E75_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC=CC=C2 | 1C8922FB9292954B_599D316AE0CE6028_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C | 6799D9CB374B18C8_F41C05D2C373D99D_6031_UN | 25 |
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