smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)C(C)C | 64572BF972C6C1C3_2AC30AC7A22D705E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2CCNCC2 | 44311544D71D35B9_CEBC366768E7B320_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(OC)C | 1484F4EE6419994B_7C92150DB7CBE5C3_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)N)O3 | 3AE9A88EBE546D1C_EED473632472AF8C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(N)CCCCC2 | 9733C3D0CFEF7A5A_8D518DAA8A76DEBF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3=CC=C(C=C3)Cl | 4A4CD1ADB542FEAF_CA15CC7BAF811682_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC(CC(C)C2)C | 9E814D3460BC441C_AF1B164991D2C193_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C)CC2=CC=CC=C2 | 1F0D659ACB6309B6_2538EA12840ACC56_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=C(C=C2)Br | C5686A45CD57A647_A606BDF1328C085F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COC2 | 2840D582E01833A6_02B433CBF868141B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C(C)=O)C2 | 5287D3D6003A48B5_E2AEECAC074B0706_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=N[N]2C | B387B1544378A269_269EE9CA35CF5DCC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC#CC | 41203FC07FAA831E_5C65127AD08D7EF8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@H](N)CC2 | E984280ABDFE54E6_57C6ED8DE2E98EA6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCC2 | 5063F345586A4F3E_00B0AB6DD12B8FEF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)[N]3C=CC=N3 | B73A58DCDB555542_11F6B2D1FE747724_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N)C=N2 | A3189D4D41345361_B8DA78B3DB6D319B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCO2 | 91DDEAA89F9DC557_B5E035E040A0C9D9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCS2 | E6D6F7DCB354C19D_B34ACF88731504B6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CCOCC3 | 0CDCBAA4618FB495_F4A1031232CFF939_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC(=CC=C2)Br | AB6663B61BFDB906_0B2ACF3DB4A78C69_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=NN=C(C)[N]2C3 | 426D50CDF00A4957_21EFF21D453FE74F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNCCC2 | 7D71D33CCC176A98_7EAD25D9236842A5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2OCC(C)(C)CO2 | 2D08DA4575C11594_9F6DF0553F5E6D8F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCSC)N | 607336479E690309_4C2747EFB572EA87_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(OC(C)C2)C | 24D21EF4B737D7F5_7B6E110FBF88C7E0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2 | 75FE77813F8728B1_2C6A900B94DA9DCE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=C[N]2C | A19EBC5A3FDC3186_109929F4378BA499_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC[S](C)(=O)=O | 9F4DF645DEC57D42_79D5FB59AFE095A9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCC(C)NC2 | 4F14649037836060_E6FB126C04BE1762_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C(CCCC)=O)CC | 76B3066AD026460E_7CF5A501BA2C7A08_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=C(N)C=C(C=C2)Cl)CC3 | 279A516934B17086_F623B76FC8C4BCD4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)OCCO3 | 7FE8C1154CC34833_605373C6EDEB667C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(C=C2)F)F | 01863B61498C0AF2_E61F2A9FC3FF2C73_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C[NH]C3=C2C=CC=C3 | 4966F1F3CD725D9E_777174871C95C734_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[N]2C)C | E319BA79641EB498_1B1E8F4C3076E9E9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C([NH]2)C)C | 38B5096FCE096051_967DB9B3B9725A50_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=CC=CC=C2 | 4129D7AA6F9E012E_42D190A63D8CF54D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC[S](C)(=O)=O | E8570A06718AB3DA_8A9CED59BEC26F2A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C[N]2C | CE1028E9CE6AC8AD_B7031E29878AC200_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)N=CN=C2 | C593B177373184EB_473D4BA82AF307C1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC[S]2(=O)=O | AE91DD5F3835D688_6D99C7C3B0A3C00F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2CCC)S | 5BED7EDF0A8F70AD_3B4E1869FFF80F1D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=C(C=CC=C3)Cl | 5BBA20182847B518_83D690215F4E0295_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C(=C2)C3=CC=CC=C3 | B25A0F220FD03F27_3B343F0CE8D484FE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C[N]2CCC | 9A0AE1260E031CC6_CA94B569FCF40639_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C | AB2F8908EFDB3124_ABDA53D64B080A1E_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC4(CN3C(=O)C2=C(C=CC=C2)C3=O)CCCC4 | 6796F12E7A1EBB4B_950EDDA74517A52E_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCCCC | 3249017A067D181D_74109F626D2D5DA5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=CN=CC=C2 | D91B9EE26F375F68_8A0119FF09059C7A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)C | 730B038667DC2D2F_881F0AC2148FDC5F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(CC)N)C | 94A999535AC3484E_86112E2DA71F7CB4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C)C=CC=C2[NH]3 | 2E0061DEB04D9582_0083A6F0DD998A04_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCNCC2 | 4A51875341511C3D_C0A327C18BD2C6C5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2=CC(=NC=C2)N | 6B543BE4CB132885_A532AF168F56EC22_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=NC=C[N]23 | E9CC16CE7163679C_C7AEDAE15668BF36_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C#N | C7FCB9BF366B8577_4965BC9E1843CE5E_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C)C2 | 3A21A235943D2018_55D4513EB4E62E76_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=CC(=CC=C2)Cl | 6D4A00026F7F87E7_A0AACF3570AF897F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CN | 70C6C8F29F009C2E_ABC86BE7D382DD03_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)(C)C)N | 7E30B2AD8FB9B515_9F2FEB6D8913FD44_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)NCC3=CC=CC=C3 | 3236A2BE9838DB8D_97E9BC9B105CF1C1_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C([N](N=C2C)C)C | DBCC6D05E4064C95_8600B75D128D0CAF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(CN)C2=CC=CC=C2 | 485CDACEEB1E6A7F_240778B7C4707509_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2CC | 183302E8EB490A5D_F516D2108C9E8AC9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)C | D04934F8D42465CB_17525E4FE856E32C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)OC | C10C9A1090FB2F0B_0AF73AA9CBDE0BAD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)F)I | A06DCC00D98F5ED6_55CE2E934A062FB7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)(C)C | DBC4C255613FF287_23326B9E105CE090_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=C(N)N(C(NC2=O)=O)CC3=CC=CC=C3 | 2309FE34A0350343_0E57217A07AEAB43_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC=C(OC)C=C3)C4=CC=CC=C4 | 3C9DE6FDA44521CB_96C67C0D91F5C704_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C(NC(N2CCCC)=O)=O)[N]3CCC | EADC1A0752337333_A04BC8849DE13692_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(N)C=CC=C2 | 676E7BCD3AC1E6B1_35573509654C6F94_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C)C2 | 63DE54F904275F67_253F0E38CE9B49DD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OC(F)F | 6ECBCCFE8CD26C59_9C603956BA2C1BB9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC=CC=C2 | C313A290152E484C_112E8F36F9ADF3C5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCC | BF01BE171881CBCA_156F504774AA54B5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OCCC)C=C2)OC | 9F67937960B77F7D_F3D0BB4AE037F23B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC=CC=C3)C4=CC=CC=C4 | 9CF837FB4475A2CB_BFF3A90388D2A02A_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(=C2OCOC2=C3)Br | 96ABA9ED97A16D0F_68BF0E461CE3E3C9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CSC=C3 | B3070C3AE096AA51_430A0E89BEC2DA76_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=CN=C(N)C=C2)CC3 | B02B13BBD745AFCB_4E6A0AFE98B7772A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCC2=CC=CC=C2 | AB06B1D6FC2197D1_7E484B379ADAD8F1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC(F)(F)F | E740C7D29194C9A8_A9B296E92F1D5195_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C(OCC)=O)C | ADE8DB79290DFC7D_0DDB27562AC94A23_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C(C)C)C=CC=C2C(C)C | 9D79659780E65F1D_9309D77136762305_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)Cl | ABBDDAC444BB585E_2854E7AF11770FF6_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=C(C=C2)F | 9D730F0CC8E52D6F_702EB40B7ECACF56_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C=CC=CC2=O | C7B16628506DE115_2177A3AF936976E2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(C)(C)C2 | D86F225659B9995F_05BE5693E6CA8841_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)CN | 669ED31FAD48CCD3_81DE06395B83FB68_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)C#N | 3C6E1D2F298C852C_4B75952B51CA8DCF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C(C(CC(C)C)N)=O)CC2 | 3ECF49953A1A557E_83E90C900267DA79_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CCOCC2 | 1946B6D1ED34EF76_6F4A79FCE76A106C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC3=C2C=CC=C3 | 9CAB19C4FD7260EF_BD24E45D3B2E1680_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)[S](=O)(=O)N2CCOCC2 | 6F6CABFA9CD28A76_F3FB3BE012FEA056_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCCOC)N=CC=C2 | 50F55221F76423E9_D4BC44FB124227CA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C4=CC3=C(C=CC=C3)O4 | 93CFDFC0D782F4F2_E7760EC21324F826_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(OC)C=C2 | A459CD37FA0C431B_C71BDB7BF0A0B561_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3C2=C(C=C(N)C=C2)C=C3 | 5300DBA25047981A_F0B4844EE85E073D_6031_UN | 23 |
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