smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)C=C2 | 20076D7B09DAE7EA_4E72C29E11E676DF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C3=NC=CC=C3 | 7F28E0B2546A9153_FD20C717D52BFCAC_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(O)=O)C=C2 | 7F0F2BF0AE51842C_6261D15BF5505999_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC#N | 49BB5A7EBE160ADB_AF9CB823221512AA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(CN)N2 | A1D4C585B4E924DA_00536238901F24EC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC2 | D373EAD97D00041A_8C17EFDC9C272F50_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CC(=C2)N | 21B02771B445B304_077FE08EDE2C2262_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC(=C(C)C=C2)C | 0844EF8CA1012B6F_D57D9B099DC55F75_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C[N]2C)Br | 4CAE2C8B9C28B390_D80B1C4EF160B1DE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(CC)[NH]2 | 8EE8ED14A7D53F04_D0E58DCA0DFED5DD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(Br)S2 | AF7C76047F58F685_F4B8023F0828BAFD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(Cl)S2 | 3E8CCCF9BBF866A6_A7E412283CCA8FAD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)N(C)C | 89A205F6F41C447C_8973E3D56481FD2A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC#CC | 59CBAB3E9FEB34B5_C69C811558AA6B43_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C(C)NC2=NC=N[N]2C3=O | 9E74A87A23D626F4_89F15B35AF94FE0F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN2C3=NC=NC(=C3)Cl | F0C0255A46F884AC_43A58C76DB9C5573_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](C)N=C2C(F)(F)F)Cl | A0B9C5DA984BF0B0_F286A72FFA4496EE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCN2CC3=CC=CC=C3 | A8958941E33FD40A_5E14AA4E92B0F775_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C(OC)=O)N | 6572912FDD7F154E_BEFFCAA183D0A8F6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCC2 | EB1A5C63C67282A9_FFC03F1630686692_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCN3C(=O)C2=C(C=CC=C2)C3=O | 9C09D0B6E9E0B8C3_F7B4DE7DF994E8DE_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)C)Cl | 79C5F002544B03A2_DDB0164D5AD17809_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCN(C(OCC)=O)CC2 | A5E32B7668910363_60DDABD97DEF0705_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCNCC2 | 905DFCED52B3AF06_E80E8FA395564AE7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC3=C(N=C2)C=CS3 | 2316866BE0ABF9A7_B7101C01C73F0628_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CC(=C2)C | C8EEF3B2D6FFC9FA_3D5A1CFAA9756DF1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C(C)C)OCC2 | 99AC04BD17E7170A_E87C4B5FD77F2001_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(C)C=N2 | 006D17B3DC207044_8676AAD6480001F2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=C(OC)C=C(C=C2)C#N | D8DD456D1D4984A8_0C61CB61E86E7C50_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC=CC=C2 | C704A932824BAC22_75D35A7988BA329C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C(F)(F)F | E93F5A2D0B602F05_08A9542FFC87A11A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)(F)F | 104A546EB3E8CF67_FE56BB085005C2D8_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCN | 9013933DDC71109A_FD2A0FE73EB496ED_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NN=C(C2CC2)[N]3C4CC4 | CF160F7879C9A403_F4FEDAF6D83AAE75_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CC)NCC2=CC=CC=C2 | B35EFB29E6C35D23_4C189170464269CF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C)C=C(C=C2)N | D8B7FA5740273382_35C63460C4D5F1B4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCNCC2 | FD4A034294843AAB_4CE0BB06304DF000_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C=CC=C2)Br | 693D4CA3BE3CC08C_B688CA983237268C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=NC=C2)Cl | 00B402493B1F54AC_21338C01E3154ED5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=C(C=C2)CC#N | A95F5E614C0ED1DC_A045929EF52BDF60_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CSC=C2 | BD2B75B8F2B1CF30_EFE47D5BA9753CFC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)S | 56453684A9827CB0_B84F3682637C8B06_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C3=C(C=CC=C3F)F | 91CA8A885124A737_9A62B34F47C85B0D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CC=C(C)C | A80BDFE7BF1D51CC_3ECA286B61CD8282_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Cl)Cl | 1BD8B56B01807D1B_7C78BFFF9C8637CD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(C)C)S2 | BD528FD2272084B5_4E10D0A63F86B1F6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCC2 | 07D667FB36D8316A_CEF147C227202173_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CN=C2 | 93CC270FADB0B7C6_D5B8249F8FF2A7A3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)C(F)(F)F | A1D817BE4E3B8940_59BEA16861241125_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCC3=C2C=CC=C3 | 0653C7AEB1EEB2EE_4DAE96A77A9D7FA7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(SC(N(C)C)=O)C=C2 | 8506BDA1947FC044_4A14223D735D6207_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(N)CC2=CC=CC=C2 | 88E693FC455E3E1A_8173E5B812B0156F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=CC(=C(C=C3)Cl)Cl | 84B9D52C8F9EAEB2_572F8095A5D48B55_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCO2 | 21ADAE74535BAD6D_61C756A9808ED8B5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)C | 5702B1947776363A_ECB88E3724075FC4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCSCC2=CC=CC=C2 | EC47BF8F72FE9894_575EF9CFD67111DF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)[N](=O)=O | 1106D0B86CAAA975_88713F4A531B5A57_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCNCC2 | 1E744F86724013C7_62C78832B63A2E99_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)N(C)C | F6B318EE921E72E4_6AB10F9EFAF3F703_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCSC | E446ACD96AC87BBF_649FAEE96269173A_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(N)C=NC=C2 | 535754A22D9D3B16_55E8B4FEAE8D8ECF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CN | 708EEF5776B15162_3241B5A4A55D2547_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)COC3=C(C=CC=C3)F | 770C6B9D05351573_4BEDAC4286383058_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)OCO3 | 89933F8D0E0AF0B8_7360E3CA637DD5E1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(N)C=C2)Cl | 30F38365BF180101_18E78829B96EEB54_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C[NH]2 | B5B8449328166F0E_D03D37833AA2A0F3_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C3=CC=CC=C3 | 1997F013C2ACA63E_52384230F40E32FA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CC=N2 | C64BE85938F782A0_04E1938AEE1FF5D0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=COC=C2 | 43516B4D3341BB68_ACD3382BCA3E3A2A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C(F)(F)C(F)(F)F | 43D7AEBC16F54623_624B35E400308D6D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC(=C(C=C2)Cl)Cl | A0B000AD3019F2C6_9D2A4D68BDE7EEF7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](=CC=C2)=O | 1AA6A8A4615B39CD_3463453383A4A018_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC3=C(C=C2)OCC3 | 2D88CBDA3805A0A5_2E94D04FDFDA18DE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC(=C2C=CC=CC2=C3)OC | 36EAFE1E144E09D3_2207BC66E824F282_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)CO | F05415BC500EA0C3_ADD0647E7098E70F_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=C(C)C=C2 | 1FC71D89A5923F61_779ADF510827CCB4_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC)C | A33F5175D0C086C1_0324479608A9E669_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCOCC2 | 674FDE5F284F5BB6_83B626E7451784D6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CC=C(C=C3)F | AD55A42387B88EE3_DD7F78EAE3201621_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)(C)N | 074F8AC5501094DF_1E37536FAA3688F7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(=C)CBr | 4538E3BFECD4204C_CE876BCACD5C56EC_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C(=CC=C2)Br | A2EF0D34EC106DC2_EC8B3EBCE20CB717_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2C(C)C | 31EC3591892FAAE2_C0944F3206D3FE4C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)F | 5AA6771AD4FA7D0F_A992FA75A9016976_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC(F)F | 847054BA276132AB_6A25D7D4AD12B3D0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN2 | BF1E06275A65B98F_A5187AFD7DA56A98_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C(=O)C2=NC=CC(=C2)N | 7220C0377DC5AE9A_47708BD100B042DF_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CC2=CC=CC=C2)N=N3 | 2481996860AF9509_44A7F39F51B82571_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(CC)C | C8045A8611432676_FE551A1D6B1038C5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C)C=CN=C2 | 9493B2EDB4127797_FB8D30341B2182E3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(C(C)C)C | 5DC261FB5D9EDACE_770E1E7C0874E85C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3=CC=CC=C3 | B89C531018BBF2E3_148E6B2BA21DF556_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC(C)C)C=C2)Cl | F82760E6D641138E_0759E67B4DD7198F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C([N]2C)S | 1AC35027A219EB59_67FC88DE4D34B172_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C[N]2C | BF3DD9C7E711A58B_1C976CF0DAD65E72_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Cl)Br | F1F19A4F1078A94A_42CD2315A862AC23_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CSC=C2 | 5FF76EE217A2BC23_65476C05EE9D2872_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC(=CN=C2)Cl | F257623B2E024052_0D88F8B82BE6851E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)C(F)(F)F | 92E984BF1EB8104F_02545E14741B9621_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(N=C2)C(=CC=C3)F | 0E10476E135D6806_366A88D57DF8B0C5_6031_UN | 25 |
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