smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC23CCCCN2CCCC3 | F32A0CC0418804AF_2F3DCCF818F35510_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)C(C)C | 70CE12116211C529_9A458EF44247BDEB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N2CCN(C)CC2)=O | 063AF3E8EEDB448F_FF8CED567CF27B79_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(Cl)S2 | 0B6D3294221E493B_C252E3CD0A816519_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C([N+](=CS2)CC(OCC)=O)C | ABC12C2D7865E3CF_52AA1ECC31451CD5_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2C[C@H]3CC[C@@H]2C3 | ABC89C376F9F3FED_3635ECCE6A6BB15C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=NC=C2F)F | 84CC07155E5B0601_DE8CC65139140F7E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)(CN)CN | 70689BDB3AFC1431_EC257E9D85A2EF69_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3C[C@@H]2CC[C@@H](C2N)C3 | 003694D4C4205571_5A0CD415C144FE47_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC2CCNCC2 | 09E86CE0E26B30C8_956A3ABADF1409D4_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(NCC2=CC=C(OC)C=C2)C | EE3652956FDD76CD_7EFC3E20D53805DA_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(F)(F)F | CC8F0E87702C0CFC_43848C9B723B82B6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)O3 | 076BB817A586F18F_8B963C50E6876CB0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCN(CC(C)C)C2 | 4095739B427BDC32_18F62D9E034EBF72_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(O2)C3=C(C=CC=C3)Cl | 003662A81820DBCB_17A15AE207A8DAEB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=CC(=C2)OC)OC)CN | 95D6AD1DF78F8C61_70B689624C8D25AD_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=C(C=CC=C3)F | 21C72A228DF19194_E93EAB7B4FD1428E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCC=C | DCF1405AF643FC8A_3134E49D05BAA699_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC(=CC=C2)C(F)(F)F | E325FE449BBCC371_68574E5F4DB599F9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CBr)(CBr)CBr | A6B8A8264E92D9E7_E66E5E95AF0F48E5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)C2=CC=CC=C2 | 82CD67A720332BCD_BF25854110FDB15D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCNC2 | 61ECE0E7E8EA7676_5A82E28A075398CC_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=O)OC2 | 0B226D1A6FF400BF_B52C6E74852C575F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2=CC=C(C=C2)F | 24C6559694429BBF_FBF6AA02D97C1137_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCSC2=C(N)C=NC=C2 | 43BACDB6BDB54400_575AE3ED82D8A741_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(N)CC2 | 6D1F4C0402A05F8C_089D4C6C9BBE310C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(SC)C(C)N | 0085D5FCAF7C82B9_22E394EC4CDA2B67_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=C(C=C2)Br | 94DA211C7B179A42_76EC9F1C52637FA2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC[S](=O)(=O)CC2 | 60E190B5AA3AA675_CFA83DFF56CE02CC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(Br)O2 | DE44BD7193025D97_D958032F0757DE1B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)B(O)O | F385BBDC56FBDFDD_2D85B903364154DA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C(C3=C(N)C=C(C=C3)Cl)=O | 69BB5E80AB900192_09B5BB6F9293AD56_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OC[C](=[C]2C[CH2]C2)F | D84A3E17A0FC5376_64ACDFA4C1AE4D77_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(CC)O2)C | D5BD7E867F0129B2_F51AA9E05F93E23F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC3=NC=C[N]23 | 2D8A53851B2F810A_821443C8A840B24C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC(=C2)Br)Cl | 99C8CC01800AD173_02DB76C0E49AFF96_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCSC(N(CC)CC)=S | 5E9C0D662A5AFE3C_969D35624F3E3BBF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)C2=CC3=C(C=C2)CCCC3 | 54278119B1117EE2_1840E4A68AC2B37C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CSC(=N2)C)CCNCC3 | 804C74D4F13D2C7E_ACA644BF5A0801CC_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(N=C2)C=CC=C3 | 29A3A73C67BC9BB6_8BA70E580DE97E86_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3=C2C=CC=C3 | 35F696D79DBBA9D1_93EFF67EA17D71C5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)OC3=CC=C(C=C3)I | D08C0EC242B9398E_FF3215CF18F1FE5B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3N(C(C2=CC=CC(=N2)N)=O)CCC3 | A2340BF47D0161B5_5F1A3BC442B22ABE_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2C)N | FEC17125A3DBFB8F_532DEE6506CC9DD7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CC)C | 0ECE8427E136F41B_A0ACA8937B1137C8_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(N)C2=CN=CC=C2 | ABFCBDBC977826E2_0A59091CD8B2C5B7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(CC[C@H](C)C2(C)C)C | 2B57D5FD39614450_CCD0FD2BEDB61CD1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN[S](N(C)C)(=O)=O | 05029FA657F6FF6A_36E1CEC9EB469DAB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=C(C=C2)Br)F | DAB72AB186E55CE6_5523069DF4413B4E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CCNC)C | 950FA4F90B620A64_4FAD86CDF2BA6AB0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC=C2)C(F)(F)F | 17738EB37C444AC5_6E92C399F9BE3FA3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2C)N | C85F8227A68DC40E_88E7C4DD5C3156A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC=C | 2166C0188CE8F9C5_07DD66238EEC6759_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC(F)(F)F | A9D0C73A407339CC_390866810ED3499D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)Br | 7B9FF8CFEB8B82D5_C38B04431041A756_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CO2 | A78669697A638F7A_1D74B0830DAAC85D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=NN=C[N]2C)N | DE0A257453764AF8_F36725584EFB992B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CCNCC3 | 13E0BC2F94807411_5FE59E73778E58A1_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CC(=C2C)[N](=O)=O | 275856FC16C487BB_7A290B2D7DA071D9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=C2)Br | D94D871994FDDA89_C8D4F2AE5BB9CAFD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCl | 130E57770900B3C1_EF9284EDF4CCE4C7_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C(=CC=C2)Br | 44A5B6F08AD57050_54E56F958B2C89DB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(=C2C)OC)C | 4D23540D2C4E0ED8_CDE1194F28950679_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CC=C2Cl | 1B47EC5AB213F3DA_20EA94D58EB76560_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(=C2N=CC=CC2=O)O | 74400C556A14232E_84AB349CBE494C39_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)OCCCC3=CC=CC=C3 | 24F2B782EE229C48_F896A9C7B8BC7D0B_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)Cl)S3 | 9B1D0E2C1157D761_365E6E27826C0192_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)C3=CC=CC=C3 | 24EC4C55B5DA8B07_107106673FA7800D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CC2 | C250E5DFB575325F_F0EC29E3B77597AB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC=C2)Br | D278FA1258D4E093_6D88EFD2EAB8ACD9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC34CC2(CC(CC(C)(C2)C3)C4)C | 05EBBDE9F78EFE68_646D689D6974B478_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNCC2)C(F)(F)F | E93480813F5B6534_A777CA532BDB804A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSN=C2 | 18948CDCCC308143_B5F6CC203C6E2B3F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2OCC3=CC=CC=C3)OCC | AF48E2302C183097_46B8A5FA76ED0A67_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C | AA50D70FA33307DA_68C4717CBE6DED31_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)N=C(C=C2)C(C)C | 242AE80EF807D834_0259AFDDE1451B1A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H](OC)CN2 | 4C6AD6CE1AEA5584_348AB5A8A1E91805_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CC=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 1079E191B1834A01_80B9768F74F87714_6031_UN | 38 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCC2C | B65F17C628ADD3E1_98BAECF4453787FF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N](=O)=O | 3F1FD7230A75A0E6_1CAA969756E21F5B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(=O)N2 | 7EC03377065F93BD_1E3DB76901800177_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C(=CC=C2)Cl | 6A36BB76A04CE8AC_91B9D5213CF32D66_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | DF35E15905CC71BF_DF0DEE6F256B4350_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=N[N]2CC | CE28FD820A3E77A2_896606561DB0DC61_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)NC(N=C2N3CCOCC3)=N | 22B93BECC41BBB4C_4B7AC0FBE5614ABE_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=C(OC)C=CC=C3 | B09959708FF160A5_AE9EAEE356870578_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCC[S](=O)(=O)O | 3D3414EB27FA63A1_21ABB5651FE26AE7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2)CCC3=CC=CC=C3 | 171EA18A13178DEB_1E78CCF9C8BB1502_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2NCCOC2 | AF31FF9FD6D76DA2_2A3D45EFE11798D2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)Br | 6672312835FBB7DB_711AD1AFCE8FF77C_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)F | 8F38113B0008FD6E_D6691AA4225BBE1F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)OC(F)F)OCC | 4F2F1565B548C79B_C0FA03FE70386C44_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)OC(F)F)OC | E6BD4140B178A926_0A101B98CBC7380E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOC | B1D16AF198E57EC8_FD17F40A957C5ABD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)C=CC=C3 | E5EDCE0608E21377_D174AB206C49A60D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCN(C)C | 44CA8D989A595E47_8ACFEA17CDA3ED0A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCOCC2 | B1301B566527D931_C0B77EED0C2911CE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C([N]2C)S | A708AD4F4FFCAB29_9EB71B2F1F2BB92D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC3=C2N=CC=C3 | F6EFD1916714E1E6_66ADC62FCD4A0B77_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC)Cl | BA71041F3CD8BB6C_F920F7D13A5DF847_6031_UN | 17 |
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