smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)F | B3326411E2E7F2F1_0BBC4B343C259F1B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(=C)F | F87EF250D2B02B55_2B2F1E693344C310_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(Br)S2 | 6CEE23993EF30A96_E6DDC400E84030EE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC3=C2COCC3 | 7AE59DD46DA4AC5B_19A143CA0809B80B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3C2=C[NH]N=C2CN3 | 167E15FE4223D539_8A150FD45C67D4D0_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3C[C@@H]2NC[C@@H]2C3 | 95E9FBFB7814428A_59064062B1DE5617_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC23CNC(=O)N2CCOC3 | 6CED0D919901AEA3_2FB405D447FD47C7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(OC)=O)[NH]N=N2 | BC566EF69CF46D32_70C533305DFC3139_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CCN(C)CC2 | 77513134F18CB86A_967A47DFBDB3D5D2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC2=CC=CC=C2)C3CCC3 | 2D8F9BBBB2A65B7A_193B3341E2874EEB_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2(CCC2)C#N | 316C0E7083BC6346_6EADB26F5DE2143B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2CCCO2 | B9684474928873D0_F27C967F5C67257A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(OCC)(C)C | DC9981B900570E20_C210739F58ABA839_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2CC3=CC=CC=C3 | 962E26B433B80F42_4A63E521B71AF5DC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CN)OC=N2 | 5A58CA77EC40605D_F2EDEE7FF7614BA5_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC=CC | AE3C88976B9AE088_41925DD707214463_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)N3CCOCC3)Br | 165DC903337C627B_DFB4623989D42E2A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)OCCOCCOCCOC | 62FC936C88F78B3B_AC7427170FE130C5_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)C3CNCCC3 | 7BE7ACAFA5401FE0_3C2BCAA5C12FF13E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)CCC3=CC=CC=C3 | 63BF3E0C60677B26_3B9348906377F8D7_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(C2)C3 | F9CDFBF8D685F845_1AA9C85F74151A9C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC23COC(CN2)C3 | CF489A3F9C9F393D_4B9056DFDE70A664_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC(=C2)Br)Br | 5E490D76184D2096_BAD67DAA318934E6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC=N2 | B9978920065CC6E0_15D28315F8567AEA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@H]3[C@H]2C[C@H](C2(C)C)CC3 | 0708A0BA9A731ACC_F8743FD7F6883C07_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCNCC3=C2C=CN=CC2=CC=C3 | E9193E0895DF39E1_E1FCBC6A21A8C88F_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@]23C[C@H](N)C[C@@H]2CCC3 | 7C5EBF5D54D66FC6_A935CD29F31BA016_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)F)[N](=O)=O | F0B173CEE62C2BED_087467FAC10DEB0B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)(CC)CC | AF9A3D59DD07DABC_65E37895DFA96D51_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCC2(C)C)N | 89AB9164B4F69154_C6AB0334C9E2D48D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)CC | 586397CAEB2763EB_44C6B87F6A767684_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)CC | D84D7F106A6C20FE_9CA97F0A806AE631_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC[C@@H]3C(C)(C)[C@H]2C3 | 1A6E52051D3A3EAD_1FD74DE2C528D2B8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C3=C(C(C)CC2)C=CC=C3)N | 06424B69D5BBE7E8_C3D924BCB5F25750_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC[P](OCC)(=O)OCC | 0E86D4AE6B1270EB_2B723C5BD188A21D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC4=C(C=C3)C=CC=C4 | DB149A8C09A07FDA_3B5B39219EED8FC8_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCOC2 | E093317B1EC350D8_00301D5B521B487A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(=C2)C(OC)=O)C | B1887FB7D41CEF27_87FDEE6106E65BDA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC(=N2)N | 26D3B1098FDA38F1_B0C6DA8A0877E863_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=NC=C2 | 51BB33FBFBD88124_E76D386B8E763887_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(=O)N2CCNCC2 | 44DDBC6ABB5A0CA8_6A434582F1E5FF02_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)F)[N](=O)=O | DD8FAD0A907F87EB_A056502BBAE51991_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(C)(C2)CO3 | ECCAB00B9315F859_77067B24FE699BB0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2COC(OC2=C(C)N=C3)(C)C | D8F3FEA5ADFE4862_EE14BE1BF27EB76B_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(ON=C2)C3CC3 | DC758724B34927A4_6B161E7F29BBD8BE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCCCC2 | 092562DAE1EAB045_C01DD57704D0221E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)N=CC=N2 | 8A4E0923BC51BC06_911013F23C861C14_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C(F)F)N2CCOCC2 | D343AC2EB9F037B5_57A6A8DB2BDB0741_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(CN)(C2)OC3 | A817216F0B2F549E_16CF79241AF91613_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)N(C(S2)=S)CC3=C(N=C(N=C3)C)N | 4BB3D08A5F73C167_AB14E26277BC6941_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C(C)C)N | BCC9A8B380E943B1_D3957DF51C7E709E_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CCC2 | C5858D040AC7453F_0EDF9E7AB47D3F64_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC)(C)N | 0BB0968CFC75F3E3_3FFDC36B969ED32F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC2)C#N | AA0E69788AD4DA12_66787C1745FB735F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)CN | 1A9955B4E2FA35D4_7D11A2EC298504F4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(O2)C3=CC=C(C=C3)Cl | 5A0AEC6D17991D11_E63F592EA6E18DD3_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)C[S](CC2)(=O)=O | D27062C211F9AD6F_E867541800BD2D22_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2=CC=CC=C2)CC3 | CB0DA759B9724D70_3E460012C530471D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2Br)Br | B101A8A8FFBDCB52_DBBCAB0CC45E833C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCNOC | 51E93EBAFCC02508_ED067B39231B4701_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C([N]2C=CC=CC2=N3)Br | 1721F35BCF842B11_68BA10FDD1018246_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)OC(F)(F)F)Br | DF670CF5106703C7_43381E023DAD6B29_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(CCCCC2)S3 | 042EA194F5A0769A_2A4DCF4E477AC3D7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCC[C@H]2C(F)(F)F | 5FD4DCFD006B477E_562BBE7667B0A69E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(=O)OCC2=CC=CC=C2 | C8757E5DCB4FA45A_3A23B882BD283C0B_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCCN2 | 3975A3A76E9985E5_FF328692DDA6D926_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(C2)CN3CC4=CC=CC=C4 | A03A4C3140D80FC3_A36FAAAF1C98D080_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C2)C3=NC=CC=C3 | E2C18CE2B3751358_B6B1ED7BC5918A92_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CCN(CC2=CC=CC=C2)CC3)C#N | D1A223383EB13E6C_F09EE79B85346A73_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3(C2)NC(=O)NC3=O | 13AA1B154C9EDBE6_1FAC055DAFB3A034_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCC(CC2)C(F)F | 57AEA7C23F7FD65C_92E8BFF4ECD9BBFC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CN)(CC2)OC3 | DC9ADA3476C0EEDF_E8AE392A7EBF922D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCCCC2 | 2A27E311749F395E_FB4B7799C32B3B35_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C[N]2C3=CC=C(C=C3)F | E56D9F4B69527AC5_82C1283A507071F4_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)COCC3CCCCN23 | 54EDE92BD13C2AE2_70D70AE3C9CBD271_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(CCNC2)(C)C | 0E08337E00E4DACE_3929399172774586_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)NC2=NC=C(C=C2)Br | 4FB5A403B1BED555_0D9E077FF9246103_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCCC2=O | 3B291EB06B41EF59_FB36FCA22B1F0B11_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2OCC[C@H]2C | 98EE89021E4C499B_A32BEE9F6E8406FE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=NC=C2 | 8D983B979864A23A_7A7FD43FE256C30F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2(C)CC2)N | 7D246495D072FFA7_5FEE733181A058C7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2NC3CC2C=C3 | AA2115DEFE8B6A0B_51B05B89DDDF7C76_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3C2CC(C=C2)N3CC4=CC=CC=C4 | EDAF47E8BB236C72_A9583AAED4834803_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCO2)C3CCCO3 | 408AE997F278EFA5_9AFABF7AE217EADC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CNC)(F)F | 5E8353847257E6F6_933CC802A84C2C5D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3CNC2=C(C=CC(=C2)C(F)(F)F)O3 | 73E2B26A5EDD1548_CFEB082CB3025303_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(CN)C=N2 | 7916ABA2A83892C4_77FBE951D97BE6C8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC3=NC=C[N]23 | 51D79D72C2260836_685DE6AA0FCF5A7B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCOC)(C)C | BA3A088865F4A690_14AC1B74FF5583D5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3C[C@@H]2CNC[C@@H]2N3C | 60C5AB6EB0A7C61B_9BFE57C5D1D86A0D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC=CCO2 | 5100F64370069FB2_4BADA2141DE53F3A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)C2CCCC2 | BD25D792CA5CFF1E_8AAE2B8C0852094F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(OC)=O)CCNC2 | 73CF178528ECB200_F6789BDC63ED5AD2_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)C#N | 144D809337608109_1ECDD722B5890458_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC(=N2)Br | 99044EA8A7EFA699_0E3C1397700F248D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CN)C=C2 | 9D8B7F291736294A_8F90FA574041BD58_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCN=[N]#N | 5456FB534E084497_B019384882C3C3EC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCCOC2 | 762F6F90CD89DF5B_6E4D0332D18C6B3A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)CCCl | B373AB7ECDE0385B_48C02F7D36847AA4_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=NC(=NO2)C)N | B7F50B43E2D85420_D4978F02E257D785_6031_UN | 22 |
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