smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=N2 | 6E3EE5D85F8239FB_F2857A3E65A5F9F7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=CC=CO2)CC3 | 1E316EE121D7AFBC_F1143C85B8C24367_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=C(C=C(C=C3)Cl)Cl | CBB7F35E035280C2_9A74B8031DDB2374_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=C(C=C(C=C3)F)Cl | F289FDA7FEAA3392_CFF599F8D7E3E7F4_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@H](C)N | D95891707E319F34_90FCDBA4D2B2C33C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CCCN | F1727C2BE93FDDEF_6E79261873CA8A08_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)[N](=O)=O)Cl | 8FAEE36B6673387E_4D6F7B22A44695C0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CN)N | 6FF4A59AF8FC363E_AB6119D9C0D311CA_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)ON=C2 | 0AD4F6451BDE8BE1_1998E52AA37E70B8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)N=C2)N | 3FF9248932E1893D_F59156AF1828D138_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)CN | ABEBBCE04F8119DF_E7ADEA3332116581_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(CC)CC | DE3421340A67096B_98DEDEF8082D4E45_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CC2CCCCC2 | E3B369CB47AE8DD0_3C0A9E0548189FBF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCSC | 5079731510D2AA8C_AA4741A7BABA6DE7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C3C=C(Cl)N=C[N]23 | 36BA1AEA69CD5A26_0F0E27F88839AA27_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C3C(=CC(=C[N]23)Br)C | 339D824BFF31B5BD_80B08658B51F06FD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC(=C(C=C2)Cl)Cl | C69D1BEB096FD24F_BA46F7CBC2857B0D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCOCCCC | 0EC3201A9829A8D2_5E05EB984C62D578_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCON | 0085231C5C9F4ED7_EDB37A5DD26345EC_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=C(C=C2)Cl | E0DFFC92A913E272_C0CA90D30D5154D3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)COC | D606D58AC47C8498_32FC1945EE930B27_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(N(C)C)C=C2)[N](=O)=O | 13F37600AC76259F_F9B16CB53E6CF250_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C(=O)C2=C(C=CC=C2)C3=O | 574A41C462D11753_6B072BF231586286_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)[N](=O)=O | 1573BF568C1873A8_ABDE9D512BB1AA97_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCCN(C(C)C)C2 | 79956FF4FC959E79_710A3CBA774EBA93_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=C(C=C2)F)F | 873C34234A77EE0B_6269979E4FC7F04A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CC2CCOCC2 | 2F2EAFBD992964C2_D6F84F4AFD444558_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)SCC3=CC=CC=C3 | C6EB1C7077E8BA47_83A640516C65B6FA_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3COC2=C(C=CC=C2)O3 | 1ECE462B88C18758_E8551208B3F99EF6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCC2 | 1AA7B63F9B0FA2C7_46D0F1B02938D063_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C=C2)Cl | 2D6EB4B91B812D92_AE2B97759F3C7C10_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCCC2 | 4E6CF0CFF735FBD5_5E2D1DBE953250CB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)C | EB8D061CA60879DF_39419977A0F8248F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[NH]2)C3=CC=NC=C3 | 7C6A6E7711A312C5_8FA5833294C904CA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CN2CCCC2 | 79D21EA5BC9E88B2_098575C201C4FE78_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=C(C=CC=C2)Br | 5DB339D994DCE2EF_4FE1834D367EE281_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCOC2 | A6B557231FB346EF_6F5AD0CA702179D5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(SCCC)C=C2 | 9E9B9F2E57286D6B_6A06D9FB84EA86C0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(C(OCC)=O)C2 | AD0D092B40DA1B86_327B2A2965B76542_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)Cl | DC7DB94B4BF23A66_E9CE6369AC1E40F3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=CC=C2 | 46C98AAEE7C731BD_2A7F92EE22CDC567_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCC | DEE39D014083D7E2_C20792454869122A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=CC=C2 | 78D62E2FB994C57C_8EA0F5680A6387B1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C)C=C(C=C2)[N](=O)=O | 24F3F3F4098759E1_63DD7CF2C033418A_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCOCC2)C#N | E804043A109F03EA_FFF8E8E24C2A4755_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C(=N2)N | 82D13D6ED8D70E59_C3DDB92B74CEF312_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(COC)C=CC=C2 | E2B4EE724B1F4A92_EBA74BAEE63E522A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CC(=C2)Br | 451EB929C370DD92_822D814928425ECE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCOCC2=O | F8C499B56BA12CA0_19DAD63E6247CA60_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC#C[Si](C)(C)C | D0A3FB166F42F04D_67761D4FCE10CCC9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2N=CC=CC2=CC=C3Cl | A7E9DD2B32210BD6_53374EC1EF369C7B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[NH]2)C45CC3CC(CC(C3)C4)C5 | 48FB2D3E47429461_C980F3EE799E3730_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=C(C=C2)F | 138665588543543A_F16CE36DDC504E64_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)C(OC)=O | D807142503F89890_65EF35EE8E13C761_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCC2)C#N | 57634B749A20D901_C206B57E5862F10A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)C2=CC=C(C=C2)[N](=O)=O | FC869D5F8C2553BA_9524125D9CCEE896_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[NH]3 | 749F3EE1D32EF7F9_888FA759C32E5D75_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NN=C(CC2=C(C=CC=C2)Br)[NH]3 | BE39CA9E1ABBF2BA_415BD9A39BCA435B_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CC(=C2)N | 21B02771B445B304_2121EC6D400843F8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC(OC)OC | 9ECCE076BFE68966_5BAC1A1A8DEC35A6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CCN(C)C)C=CC=C2 | E419DF40321B0E30_9D225C3CCD6BBDAD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCCCC2 | 8BCCF1D9B701CD2F_57CF1710D5CE6857_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)C3CCC3 | 1A64CAC0D1C1AB75_A87CF15D652790A0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(N)C2 | B1634E950D0D7E39_23668A6DF466CD66_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](C2=CC=C(N)C=C2)N=N3 | 9B6CA8D9E0BB8B6D_5FAE3A74C414B48C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC3CCN(CC2=CC=CC=C2)C3 | ECBB250167959DA4_0BDB32DDF0BA3C3F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)OCC(F)F)OC | 375E4E4E4B1992B9_06427A2E40238E3D_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCO2 | 30809E21AAC69E95_A6E36070FB18C156_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CN)O2 | DF729097CB89F12C_60CCBEC2BD490F22_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCN2 | 3C1A89851F7ACB51_55D9926E1D0186F8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2F)F | 89779ADB96D1E43C_F92352F1AFD243EB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC(=C2)Br)[NH]3 | 4E679EA52D13E116_E94058A4124450FA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=C(C=C2)[N]3C=CC=N3 | 0C716E2984CD3AFE_D5AAED820BF5E4A7_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCCCCC2 | 653BA216EFB73684_DD6E876110DA2236_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=N2)F)Br | BCA78BCE59EE6369_ACBE3A83DA0DA67A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CS2)Br | 3DF81E8271F6744C_6577D5CA831E7D78_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C)C=C2)F | 62B531E2992C8382_17E44C5D9C6A1C4B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCSC2=CC=C(C=C2)[N](=O)=O | 0AFD95F2B62D8FB4_E1B5CBD938B552B9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC=CCC2C | 96BED12331DE504B_308E358D38BE5345_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C#N | 58D8EAEB4FEA0722_535F7A801A0C4A10_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N | EB6D75A26ADF7169_D369A44C795617FC_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)CC2=CC=CC=C2 | 8ACFEFB3822E7147_DED35883F250A8B7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2OCCC2=CC(=C3)Cl | DB8AB2E6D1E638AE_C187A9946A4B2B72_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=C(C(C)(C)C)C=C2 | 883C304C89EB4FB1_9BCC80F2D8419C5F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C#N | 81EB183ED4D00EBD_24DEF27A58712B2F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC#C | 064AABBE09827EA3_6391C579DDC31092_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(OCCN2C)C=C3 | 9B0FE61A6D0912D1_FCE3B28D833B50AA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)F)OC | 7406739DE958175E_EADC8C5106F00CE4_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=C(C=C2)F)F)F | 137CA49F2EFEE2D9_75CB950DD5B58F82_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN2C3=NC=NC=C3 | 53272D67C79CD0FF_1B655DE9E4350467_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC)CCN(CC2=CC=CC=C2)CC3 | 17449AFA9A0BE066_A96BF12E0398F1C2_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCCC)C=CC(=C2)Br | FF2497E3C1560585_342867A520E34EE4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(SC(C)C)C=C2 | 421C6DB85A9C150F_8CD5D8F750F27B7E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2CCOCC2 | BCE83DD5D360C0C3_6F6E7D037098FADF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(N)C=C(C=C2)[N](=O)=O | B2DB980408F7F967_6FD8465EE9C40D5E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC3(CC2)OCCO3 | 171E5AE4CAFA37AF_5B3EB634A2744766_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C)C=C2 | 27E20FE5D30F3439_3A8E968F4AA611D1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC#CC | BA1B8919CAE9FA84_65D5445C662D8C8C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCOC3=C2C=CC=C3 | 19423112507CD387_8514BA72F150A0DA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](C2=CC=C(N)C=C2)(=O)=O | 79528243A106BB6E_E71087664711BE49_6031_UN | 25 |
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