smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SC=C2)Cl | B3C52BE0E0BC46CF_A3683A6144EB9893_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)C=CC=C2C | 48227A4197203FE4_1B5982A1FCE76A9E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCCN | F163B8E403451A8B_842D3CA7702EEE07_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCC2OCC | 57B84D78D9A1D0DF_387541F26AF9374B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)C(F)(F)F | 6805A0559E8D62AE_60F3F8580F2AAE22_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2=NN=N[N]2CC3 | E42F39963DE75AB9_CAA1CCADF10A5B7D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=[N+](C)C=CC=C2 | FE96F62B55856B4C_743CD92F787F336F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=NC=C2)S3 | 5D63D1A5F1B93D9D_0E54CD9B2B9A888B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)C=C | 691AE45A0FEB1C8D_389952DF6AA1E459_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCOCC2 | 6832DAF3B350BF63_DB0B486135E29473_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C[S](C)(=O)=O)(CN)CCl | 4D6BFFECC0E160B0_55F6DA390E9F01DD_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CF | 2470067F9279F9FB_5B95E879ED8EF73B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCC=C | DD4F17EB18695BC4_C133F96434BA24FC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N=C2)C3=CC=CC=C3 | 304299992C85E6C5_A087A5DE2C9AE8D9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)Br | 50F6468A88230D7B_79EF71EF7F98B53D_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=NC=C(C=C2)Br | 7353D2868837992E_D24A0FE09E564B90_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3C[C@@H]2C[C@@H]2C3 | B2C35BA40BF90213_98D033EA2C090634_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2C3=CC=C(C=C3)F | 654FD03C1076225B_9C60444B997677AC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C2CCC2 | 318892615C59CC3D_4867A4ABDD9392AD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)N | 796D35C87F967F07_0BC424EF0B01A414_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2=NC=CC=C2 | 000947AB9E5B0B49_097EEF14984AB6B2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2=NC=C[N]2C | 9B9DCB2EF2833EDD_B69F8CDEA5DE0771_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCO[C@H]2C3=C[N](CC)N=C3 | C990DF6BE4ED5672_BFE301E7B8674CC7_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCC=C | 4801BAE0D46E0EF5_A6D5AE24E7C34E57_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)COCCN2CC3=CC=CC=C3 | 79D6AA9B34EC4304_E7CA63A61EC7FC4B_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](CC(C)C)N | 9EF9417B1327B140_74512ED3CB67BEE7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=CC3=C(C=C2)CCCC3 | DD495C072B5A13FC_80F0D8C25407F2F9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)COCCN2 | 091E981798FC2E23_DAFBA04F560440EA_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(CNCC2)C3=CC=CC=C3 | E7EE91CECEF7FB97_4F577697D7EC8F13_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCCOCCOC | 7448841875956F47_AE5784AD8A6FDD47_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CC2 | 672E77A013881F9D_8FBDB778C1A4C9A0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=NS2)OC)Br | 0842EACBC1EB0BA7_E57AE06CB19B334A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C(C)(C)C | BF619CDA0362D307_51D6A584D47EB026_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2F)OC | 23B8B7A3657A3401_55BC7F1BC564D991_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C2CCCCC2 | 2013FB85D81DADE2_1E84D965000F10E3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C2CCCC2 | DAF590F82CA9B1B7_4A0B7553C95FC02B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=C(C=C2)F)F | 6423EF49797F456C_09451052884329B2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C(=N2)CC3=CC=CC=C3 | E313D8BA22C558DB_66BCA0FA4A358E4C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(OCC)C=C2)N | C0385B41EB9EAF22_C98BC1CB9FD78B24_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC(=CN=C2)F | 0ABB6DF48D9FEA70_41821CE12245E40D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C2=CC3=C(C=C2)CCCC3 | 15A00FF44F9170A4_785990C6D2AF7E84_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCC3=C2C=CC=C3 | A1C4FBFACD3FCB22_2AE0EE359A0BC439_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)OC(C)C3 | 97A7FD150380DDE7_897FE153DE130962_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C(C)(C)C)N=C2 | 6DC42A11F94A1A39_197EE2142824A491_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(C=C2COB(C2=C3)O)F | C29B567AC13F0C7D_62F7C8208D97ADFC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C(COC)O2 | 68DBF79265F9DE22_4C8CAE638E6E4C52_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC=CCC | 50DEA3B8A6AFFA0D_CB7958A7E97FE08B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=C(C=C2)[N](=O)=O | 2A705C4DA38564BE_5ED9C2A6B9A1EF82_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OCC(C)C)C=C2 | A40A4683657E431E_9C745F292DFD7983_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)C#N | 3EB4721E416F4584_C5CF1EC5287E8436_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC3(CN2)CC3 | FFA02942CCBBD61A_CC68D139C1C4665D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C=N2 | CC939D8635045CD7_4032D122176C3F47_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNCC[C@@H]2C3=CC=CC=C3 | AF47F44F0FEB10D6_CEB64E3FD73DB49F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(CC)(F)F)(C)C | C23AF91DBB00B071_5A1406675FEF1D37_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CN=C[N]2C)N | 4C3FC832EF31C570_89F89B9EB802CFF1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC(=CC=C2)Cl | A92998F430830F54_89105A176FCE0C2B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CS2)Cl | BFD680199E9CCB54_9B75DF9CC363D8EB_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(N)C2 | BEE78F36A6F37711_E1F30E9CC58C8987_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN2CCOC | 91547A9509AE5E79_356244A5CB79B1BC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCO[C@H]2C3=NC=C[N]3C | C5C012E1637A8B91_9481A957C55B520A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCO[C@H]2C3=NC=C[N]3C | DD6E2E26989643DB_60A8EA62936FFBBD_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=CS2 | 0D57F747F83F2C79_BB4524B84CB0B07B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)C | D577285B499AC20A_D2799E23B2E24EA4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC(C)(CCC2)C)N | 3980DC7636E3A205_4E81EEB0F41A3F84_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C2=CC=CC=C2 | 02EBA7AF9D5404BB_9B901AA3018C2314_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)C | E71B47EA2D0A1A40_17E5229F685B202D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCC(F)(F)CC2 | BFBB9218AB10BFF2_07F502B305FD3F08_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2C3=C(C=CC=C3)Cl | 174138053DD6BAAA_1AAADD48B9AD22E2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC3=C(CC2)C=C(C=C3)Br | 92A1134FC6E1B8FE_173BE9157D9E91E0_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C(OC)=O)C=N2 | 12BEDF1CEB79A395_6166D78AEBB80247_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)C(C)C | E97B36553F405DEE_79A91C42F58524C6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCOCCOC | 599626A63AC79608_EBDC80EF50132CAA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(CC)S2 | 4F6E7000B2B9A25B_F12912413DF4B2E3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl | 4764913E78D1A8A3_F477B22C7ACE9B85_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCCSCCCCCCCCCCCC | FCD8479EE3A1B43F_BE70DDDF5B6EC1F9_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(CCC)C | 04593EBAAFB63867_0A29222BE3EB486C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NN=C2C)C | 4995A90AAF56D077_8A0CA43C46BE7D3E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2F)F | 0BB7DF60A089D331_F164D1C5865AD95D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](CC)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 063D2110218D9779_DA17FADD260BB1EE_6031_UN | 35 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[N](CC(OC)=O)N=N2 | 34A09B88BAF199DE_9D37CFAAB69BF2CB_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC(=CC=C2)C(F)(F)F | 3EA1C5E22C8AFABC_5326B2741C321438_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCCN(C)C2 | 8F1B557DFA35D3E4_10B7155F067D44CC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](C)CCN2 | C3AD5783EEAD6CF6_EE6ADC87DC84AEA2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)N | 9999998DC61BE820_21B6721BBA61AAA7_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CC(C)C)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 56C96D390A9B067B_202F8BFAD9D88E4B_6031_UN | 37 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)OCC3 | DF3CE9C52E45A8E8_51DC2689A70F5179_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CO2 | A45192DFA912D2C7_8CDE512346A32D1A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCN | 50CA966F41C68DAC_E04CDBA4A18D362E_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)N | E89DD9603CD3F771_D01FD898E7ED1A6F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C3CCNCC3 | 777C761D45406FEE_9E9599D581017B4E_6031_DP | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C3CCOCC[N]23 | 0B0A8526C2321E61_662B8B8D2DA8F1F9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC(C)C | 9D27D6090727EC61_126E977B7BD558AE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCN3C(=O)C2=C(C=CC=C2)C3=O | C202962A14878231_7B7A287244797EC4_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)OC | EDAE8B8AC863B69A_F2FA1944F85D9AC4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(C)C)N=CC=C2 | C9C577CE35EB593F_E228D046E14A6D1D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCO[C@H]2C3=C[N](C)N=C3 | 11112E50FFA39872_7C8C438444CF9948_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)OCC | CC5CDDC8DB7C7A6A_982A8B90471666AA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CC)N=CC=C2 | B283F052C8B5096D_3E3D9EC8A71E2AB6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)COC(=O)N2 | 4285D62E778A3371_AD3F58B0AC96A76E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(OCC)=O)CC2 | 2BC10689FEFDA2F1_415C4DADCD0703BF_6031_UN | 22 |
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