smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCNCC2CCCCC2 | 1B5298DB553FA4F4_E9E4B6FDB64ABA72_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCNCC2C | B7B620185B2283D4_FE3B55C26DD215EC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2=CC=C(C=C2)N | E145EBC57BA53E42_3B0AF5C1087B4D42_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCCC2 | F9786BA5792685E6_3B936636BA6FA076_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CC3CCC2C3 | 9A8C650E0F6239F9_18EDAB999856AD0B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC(=CC=C2)C(F)(F)F | 3AEBEFFE983F0847_B3569593728AC8E9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC=CC)N | 0DAA9F10260F0AC5_3B2CBEC803B9A708_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C[N]2C | 01BA8F852CE3D10B_3D011658877A6E86_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CN | 708EEF5776B15162_E29B768D5620ACF6_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2 | 23F697449A78011A_F82998DFDBC46674_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OC2=COC(=CC2=O)C | BFD0352C7F407BFA_1E1425A68238FE5D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2CC2 | EF137D5E064E5737_5C7D40C875EE72A8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C)C=C2)C | 71B4AD72541A89E9_10CF25E17CEE3708_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCSC(F)(F)F | FFB4A79803D1F5D8_A33F588522A844C3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCCCC2CC | D9FA1A8CA198FDCA_C8205542C6F62908_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)N | C071EF45FEDFC1E0_79469C0BBBE9F892_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(F)CC2 | 03D1DE6768FB47B6_AB50886599DC4E79_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(C(N)CCC2)=O | 1F812F7AFFB64951_CC9D59C9CE5F3130_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCCCCCC | EE6F241F085AE64F_8CA6F5E027BCFF7B_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=C(C=C2)F)F | BB530828C7A552C6_CAC3F78C6C463D7C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCC)C=CC=C2 | DC3AFC8EFCD428B9_4FD9D8069EF20258_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCN(C)C2)C | 6C1233E4826004E5_51D3AF62647CCCAF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CN=C2C | B4B67032600EEB00_20D3C435DF21786D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCC(C2)(F)F | 392750EC24668758_EF9DACE82D8E1C8A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNOC | B153A77130ACB5EF_AA181DAC70B7E484_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCSCCCC2=CC=CC=C2 | 818EA622FC27BEF9_FE71D9E55E9719B9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC | 201D224579DD824D_922E461FEAE2E92B_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=CC(=C2)OCC | B4DC891C62D586CB_93327511AC74F787_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CNC(=O)O2 | 07467D2EB792795F_F7E1DB44A1F7CE3B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC3=C2C=CC=C3 | 1A9D9026A34A45E5_5521FD29A71B3E4A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC(=CC=C2)Cl | 3148FC08C0B44495_F5AB73B0DC992992_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=CC(=C2)OC | 2631DC997687DF27_9F08E7FF278B3CC8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CCCC2 | 0D03A5664AC99304_B2787F9DEFC0B5BE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C2CCNCC2 | BFED1C937BE6CFD4_A94A7250DAB93027_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC=C2)Cl | E26DFA89B238585B_F1C4BD45DEFDBEA6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCNC2 | 2F0D151E66D2FC80_E1EC891F50C50796_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(CC)C2 | 7EC15B34125B98CD_FE7DEE4787777F6B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)C#N | BA5ADE26069F27D4_14CA4DBB00C0A32D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC=C2)C#C | 12EB63DA6FA1DD25_17F6B3865578D97C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3(N)CCN(CC2=CC=CC=C2)CC3 | 5755D884C129ED09_D0A1195706A7D900_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC=C(C=C2)F | 909A6882D6C1A51F_82BB18D9E87C3D73_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC#C | CD41441A82F098BE_646B207E6C4A194C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC(NCC2=CC=C(OC)C=C2)C3=CC=CO3 | 27929D0BC78A6E2C_714F1CE3B5FFA0D2_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(NC)CC2 | 1A0DF3B5B928E6EB_7EBF11C05114C610_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(CC(C)(C)O2)CC3=CC=CC=C3 | 966DF940F17E0D3A_999F4C6D492E7989_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C=C(OC)C=C2)C | 2522B9826702AD11_EF2B4918417189A0_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCC2 | E7F02D68C0E340AC_B990355F5FAC4DE3_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)(C)C2=CC=CC=C2 | 10010327D5FB06D8_2896B77DF6DD7A4D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NC(C)C2=C(C=CC=C2)Br | 375DAD8041880E6B_D63D9CB156E81F0F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCC(OCCOC)C2 | 76E75B1820E3A1BC_54AC8C73290DB9B7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(NC(C)(C)C2=O)=O | 3DBE30DB7A2D654E_289E6741AEF32302_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(Br)[N](=O)=O | 4F4D62B12374C5A6_2C652C77D736C6EE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCNCC2 | 346B8D13AA403642_A690941F60731B5E_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@H](N)CC2 | 4046A73F4DE8AA04_646E1762E5F20024_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 78F87C4ED1E3C3D2_99D8DFD3190DF8F7_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NC2CCCC2[S](=O)(=O)C | 3C0AFAFCB5D20237_D431984F4D37868C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC(C)C)C=CC=C2 | 3319CE05D337D6AB_95336F7AFE44F238_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCC2N | 09AA28D1F6E03F80_9A46767275B073D1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CNCCC2 | 7994266171977DBF_9E941A8299510907_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2Cl)N3CCCC3 | 98446207A9F14505_7C56EB675F023499_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC[N+](CCCCCCCCCCCCCCCC)(C)C | B694210C4766E6CF_FCE85403B51FA945_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(C=N2)[N](=O)=O | 185ED32DC2A654A8_5C38C97E4DAE8D40_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCNC2 | ABE88A209151FBC8_3A29BB423DDFB952_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(C)C=C | C1FCB139D9FAC309_DBCE3B39D469EC05_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCOCC2 | C0F93F02A1E34441_89A59F7D0DB4E0E8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C)C=C2)Br | 788F2DD80628BE71_51FEBD090AC00BC2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=NC=C[N]2C | 7E5EBB209BE80960_2AB5ABDDC4E79674_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC(OCC)C2(C)C)N | 64E6824D40149260_F5F1FCA0790A3F25_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C(F)(F)F | 6BE2CB9C2E3BB94E_31E8CE54253FAFD0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=CC=NC2=CC=C3 | 5E37165BB5225A25_87EEC5F7606B8A69_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)NC | F9D8598C640ABDAB_16C3F0401A91DC42_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2OCCNC2 | 9D002BAB1D640902_C5C30DA21D011B2E_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)C#N)Cl | 2C7A679005457D32_F48B5765EF276104_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=CC(=C2)OCC | 041A9C164E70783A_D6CA65FD3565E090_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)CC2=CC=CC=C2 | 649C4B01F9B3906B_C1DE7DEEFA0565BC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CCCCO2 | 0D11767C131CCD2C_3D514013CB80FB6D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NC2CCN(C)CC2 | 39E6741731068EF1_76A09EB08F971D10_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H](N)CC2 | A1CD94B55EB9044C_81E2C237DFD68370_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)Cl | 6136856A9FAA6424_AE54F5E441256962_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NCC2CCC2 | 6388CC89B6C8F018_703C4A29B8E5BCEE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC23C(C2)CNC3 | B2292B42BA7E3D05_B43985E995676B7C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2(CCCCC2)C#N | 14835EC204B17AAB_8DD963FEF31E11B7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCC2 | 7B5CE67784C1DA8A_77CFBE6FD9D6628C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCOC)(C)C=C | 32C4DC9A2A3BDEB9_A4D7B02D1BE4238E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCCOC | DB08A9640AA92936_458C5605F2DE5A86_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC3=C2C=CC=C3 | 856453AD6A6AFDE0_C72766C33FE31C83_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)(C)C | 3DB5F50C7FCB5C64_D0B278FFAC68197E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(=C)Br | 54E1DBFFB590012E_EAC8E8BD368AFEEC_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)(C)C2=CC=CC=C2 | 0B3C863A26E0E821_4303E09F94B49120_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(CNC2)C=C3 | 1D82811F192B64B9_86D81218122558A5_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C3=C(C=CC=C3)F | 08A4F730760CBB23_C0CAE239EE15683B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC(C)C)N=C2)Cl | 0B65D35897531B53_C0C2580AFFBA884C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CC)N | CDDC0BDA96700C54_C72A83EE46D418B4_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC=CC=C2 | E032AB395FBDF9E8_954814C96F016FD8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC)C2=CC=CC=C2 | ACDB4113642FA7E8_1D369786BFBF39AD_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NCC2=CC(=CC=C2)Br | C0D642F3F40076FE_ED6FEDF1647B0329_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)N | C28359EB81D70F31_15C3D8FB8C680724_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCC3(CC2)OCCO3 | 87F3DC2EE8B550D4_0B4F4D48CFEC4A1F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CCCOC)CC2=CC=CC=C2 | 500DF635F65C07F6_79DC17C7DF1D0208_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)NCC2CCC2 | 045573B0CE3C02B2_0C7F566784092DD0_6031_UN | 23 |
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