smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2(CN(C)C)CCC2 | CB8208CC03381ADD_AB3F399BCC57B11C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CC)(C2)CO3 | 57A26224AA778EF8_BA1A04133BF572E5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C(C)C)(C2)CO3 | D793B10922555865_33367838BBAFD09E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCCCC2 | 9B285E49AEDDAA46_BF96A80D8139250A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)(F)F)C2=CC=CC=C2 | 9A808782919C3E8F_93958CADD45FC03F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C3(C2)CCNCC3)C#N | 93F9775259C2D1A1_9E9BB46847206DF6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2C3=C(CC2)C=CC=C3 | 353AC2067204C721_766ED0B7892EBA63_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(OC)C=CC=C2)OC3CCOCC3 | A1D53BDB63D9C185_F867FEE4BD485586_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCN2CC | 9B8A49DA41BE9681_3BD008CA4B25ED1D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(O)C2 | 8CBF35B8A79ADE39_C1228B4CED08EB01_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)C2=CC(=CC=C2)OC(F)(F)F | F52C717A087BA20E_AD2C467DBCBCEB29_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3(CNC2)CCOCC3 | F2107988BD819CC6_0065BD08953DB1C0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCOCC2 | 72E3E3932A267019_F1DB1A7E23901FE6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCOCCC2 | 2A53F96D84AE8456_8E857D549B0F5E32_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)(F)C2 | 7B23346343C5DFDD_DAA92B57ED32FA95_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3=CC=CS3 | A6C96F85E3932044_F8F927AFD9607093_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)C3=CC=CC=C3 | 24EC4C55B5DA8B07_20926F8173CC6A4F_6031_DP | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2CCNC3 | ECE8DB1AD8E8CF92_C360F7566F9F2298_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](F)(F)(F)(F)F | 741D20892746DB8B_9193B83DAACB61A3_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2COC(=O)N2 | 9A11AF9684FC16DD_8BBC5BD03D7A39A3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCNC2 | 56C9FB156970C72B_962FAC7878249F69_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3(N=N3)C(F)(F)F | 09A941F70F544CEE_D830BFE9A3D68944_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCCNCC2=C3 | D54D86306592502B_CE18550AFDA0BBBB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)CC=C | 7E4E5D2FE04335D6_D3D260CAE4055503_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC=C(N(C)C)C=C2 | 4D2FDCBA25391409_0F1C51F2C2DF53B7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@H](CO[Si](C(C)(C)C)(C)C)CC2 | DFBEB9365FCD2985_C1D143EFF9DA7C66_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CC2)C#N | 435A55E8332D22D2_2653842388373733_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2N=CC=CC2=CC(=C3)Br | 548B4F69819E011D_F61CF67BE700AC0F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC(F)(F)C2 | FC0BFD825D3C4009_7400C406D86E3812_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H]([N+](C)(C)C)C(=O)[O-] | BC197427EE19516B_EF316D4CA0CDC26D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(CN)C[C@H](C2)OCC3=CC=CC=C3 | C300925A11E1558F_BCE946B9BC3056C0_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CO2)Cl | 1B8FB1A9ED9F82C5_70F438893E9EE0DD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)C | ED8FEE695367D267_4A6C584430782FD4_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNCC(C)(C)O2 | C5560267503E5F48_21AB9438A6C5B487_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C(C)(C)C)N=C2 | 4AA7CF746CD239CF_8681A165450E8B09_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCSCC2 | C8BDCBDDD339B5DF_A7B862C50BCBBCF6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2COC(=O)N2 | B621EE1446728D6F_DD6A88AE2C251355_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)CC | 6F1FA537A727CFCC_8409524863DB2ED1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCC2 | 04966846C6675734_8BD0BC6D2019FE61_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCCN2CCCC3 | 89F2B62BA4A5799F_CCE0271302DE9818_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(N)(C2)C3 | 750A764BB198B371_4EF7005F60023A17_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(C)CCC[C@H]2N | F610FB6B72265B98_C81FE26345F797F9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3CN(CC2=CC=CC=C2)C[C@H]3C(F)(F)F | 90B19FBB2DAFE18B_EFDA27EA7D0B5683_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@@H](CN)CC2 | EEB1D360A1EC17F0_6687FE5ED8BC0B16_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC23CCNCC3)C#N | 93F9775259C2D1A1_783FAA2C4073D6F5_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(N=C(N)O2)C=C3 | 2DC1F3FAC3080FD0_45FABFAFC22961FA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C=C2 | BE435912C4EDC90F_8FB5C0E97AE7CFCC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)C3CCC(C2)C3 | 0CAB55D6D627EEEB_44FA3FD2770884B2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC3=C2C=C(OC)C=C3)N | 09C9122BE46B1AF8_E9A751D042F3AB86_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)(C)CN | 0F7BA4505BBDB9B0_00B5A8E1C67ED1E2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSN=C2C | F6B9B4C08AFABBF1_362F2051DB177F3C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=C(N=C2)Cl | 0278A66F6B7847F5_A18A90B4B6DCB65E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCNC2=O | 071A3B9349E73A84_09E4E6DD8BD7A278_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCN2CCNCC2 | 2B3672F9957DF424_42C1234038E45107_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CC(=O)NC2=O | 0E902698C9AA54BF_853BBE2DB118A7CF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=NC=CN=C2 | 36D828C90F74ECDF_66D8B2534386A2BC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(CC#N)C2 | 9E7A5942AA0D4CEE_EED901EE4012978D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CC(N(C)C)=O)C | FB33FDD233979B68_1B8EF344CCED6BDD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CCCC)CCCC | 4A741F7C1B7AC475_A64E65ECE2930D49_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCC2 | F521551C3AC69C4F_363CB2B9024C13DC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC(=CC=C2)Br | D8E04EA933A2F9F4_1677A2511BD5E4D1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C3[N]2CCNC3 | 6251B9F611F76EAA_B2AA54843E4CC6D5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(COC(C)(C)OC2)C | 6F37796828FFBC23_366F625E5A54FF48_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)N)F | D30F50376CED4C1D_B43C08B565341E6A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(COC)(C2)CO3 | 377750AAA08A8A01_14AE8EB396719371_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(CN2)CCCCC3 | E06A2F06CF74ADA5_FC12E9D7274A687A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](NC)CC(C)C | 62F69E2D41D3511B_D21479E8F8998037_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2[C@@H](CN(C(OCC)=O)C2)N | BA32E6A399E76A44_3ED849A4922BAEA6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC2OC3CCCCO3 | DAB39F6E72EBA6CD_408B2EC5CB2161A7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)COC2=CC=CC=C2 | E67B572D93580B80_24D18B97B9BDDD85_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCC23CCN(C)CC3 | 433C584B7AA49C97_83CFF517DF9EA0F5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN(C)C2)CCl | BE2866FEF2536CAB_CBC14E42A1AC5F0A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CS2)C#N | 2A596BAA25974E49_6A033D380FADD5B8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)C(=C2)N | 25DCD716B565BDB5_995FC8B6F1C658BD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)C2=CC3=C(C=C2)OCCO3 | FBF654FFA367E322_4BB02486F27F3E29_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(CC)N | A654CD3FB0CE7269_D2BC4D4D5AC140EB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC=C2 | 595BE1BBD9D63C2E_C08B3D322D247405_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=NC=CC=N2 | 29708C6E6BC3E1BF_FBE9F83A3E451E2C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)CC | 7E2454BE79204A76_481A961D8A937C08_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)CCOC3 | F91599550F867C1F_3E800A3F3B5F499A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCCCCC | 20215CCCBCC2455C_E995C850B7257B88_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCC(C)C | DB4DE1BF8F36F51E_2B105DACA9B14743_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2OCC(F)(F)F | BACE1CC2EE2EBB5F_8D209B24182C40B8_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=C(N=C2)C | 7FA1EF187E85F764_39BE7462F23EBEDA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 49E090100E55ACFC_B1A6492BCE28ECB5_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(C(CC3)=O)C | 59A0FE6D95DB0713_D110CAE53F4037F5_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNCCN | E7DDB29903334203_A8F55A89AFCBF672_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2CC(F)(F)F | A7F27661C7E769B4_ED23D639CA09509E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3CCC[N]23 | 6CF415C63AB00186_F08DB51AEC8DF5C2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C[N]2C | 5286BDE29CA0179F_0B840C21CE4D6984_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(Br)(Br)Br | DAACA45562D9653B_41A2835AE39488B9_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2COC2 | DB81B49A96CDB7CC_7A6EBA53F1296B10_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)C3CCC3 | 186113A3A2BBCD9A_E858D8F88106FA85_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2CCNCC2 | A997A47D6EC77A2A_B859A797B8381F88_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNCC2 | B8B8577782C760C4_46419BA094528FF0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC3CC2=C(C=CC=C2)CN3 | 86D3D09941518FA3_BF22CA4D0934944D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C2=CC=C(N)C=C2)CCCC3 | A3E501A18FE17A94_2A73ADAEAB579294_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(N)[NH]N=C2 | 36364712D9BAD0F4_48A63E9BFBE21E28_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C)C2C3=CC=CC=C3 | D2CF1CA1A9599A97_7148A86E3BE5C74F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C2)C(F)(F)F | C4B409AB26983C5A_C45F022A8EC51026_6031_UN | 20 |
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