smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)C)C(OC)=O
|
9B6B68F2DF271A9C_640C7683AAB970D5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2C[C@H](N)CC2
|
ACC6CF54DFD8B31A_BAEBB0DF5A8E59D5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC2=O
|
A016476AC8BDCF33_F186273B8C745B8D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCCN3CCCC3
|
1B8E84C4B1637516_6ED28EE15A30CFA8_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)N(C)C
|
AEBC2ED8B56B46B9_AE407C484B6E0CFB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NC[C@H](C)CC2
|
453232EBA5CEAE76_2BF0B80C31DA83ED_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCCCCCC)CC
|
0FA5D5EAD8CCBED3_BC0577E297FE08E2_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC=N2)C(F)F
|
E37B55227E45F00D_B7E690D3D604A8FE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CNC2CCC3
|
4DCE26B4061E98D5_7AB621F063FDD0D8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CSC=N3
|
EF7F1726DCF6A58F_4EE2F9800733C7C3_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CCN)C2
|
510C10263C0F749F_0E3173F61A083BCB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(=O)C2
|
2A27CCC075F91272_7419326C681FE401_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC(=CC(=C2)C)C)N
|
2B7BC928690911F1_68A006759E8E4977_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C2CNCCC2)F
|
17416F34A1A7C0EC_3F22356B53BA53DA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)Cl)Cl
|
56F1811656589D80_2965D578E2BF8E58_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC(C)O2
|
83F458460BF8483A_9F422576F43D7579_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(OC(C)C)CC2
|
BF92BEB0FE0E8954_E5FC01A01C301BD4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCOC23
|
C5CFDCC5B6012FF2_FAF714F6FC6B8763_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CNC2CC2
|
1AA9DF16026EB082_9513B898A44E54EE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C(OC)=O)C=N2)Cl
|
CA05F444B4B014D8_0DA3DFCBBBE6DA15_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(OC)C=C2)OC
|
D8E4E4674237E42A_75357D3BAE76D88B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=N2)C(F)(F)F
|
09C530BC5EBB092D_6F7A2AA69BCF78F9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCCOCC2=CC=CC=C2
|
8D9D5C65F7BECFCB_007A5E068C4F6C49_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2O[C@H](OC)CNC2
|
509466389160E908_9D0F5064A8397EBC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCCC2
|
83594D542DA880A6_D68DABDADE879B80_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NC(=C2)OCC(F)(F)F)Br
|
7C6E855B872189F3_CC57E8CEB7A4AC3E_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCCN
|
39782E9C733D303C_1E1C7741A0E6A467_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(CC(OCC)=O)C=C2)OC
|
BC949583D5BA56B8_0E2C765F17AC61A7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCCCl
|
3B1A5205E41D57D1_5D86C29E0A74F6CF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCSC2(C)C
|
1C6EB5C245FB9CCA_89802F37720F2194_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CCCOC2
|
7772FA2B24D14D13_39B2C136C852435E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CC)CC
|
B58A48431E671C2A_5BBA4ECB2EF7DFAB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=CC=C(C=C3)F
|
FAB7F06C955C9FDB_73466D9D509D5E21_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCO2
|
51F35BF629F309C0_4CA12CB38EEA2A9F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C)(C)N2
|
AC3198AA9C166ED4_06166112C233BFDA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN2CCOC2=O
|
07A5D470B361F7A9_C909A2FF1103F1D2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](N(C)C)C2
|
AAA78923F5999A66_1658AC5C8C25D91F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)N=[N]#N)F
|
2CCC696090C0A309_E27921E4EAF15A12_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CC2)C3
|
29645ED75D7C27A7_18A6E485690ACAB5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOCC#C
|
07E0B63F890BE1D3_A1C75303E62C32DF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCC)=C
|
E7B04691DAAFE443_E7465F9712F5100D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCN)(F)F
|
2B7FB0119253DE1E_73D7E8E991403AD4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC2CC2
|
9FEC3501A98AABA4_312C64EAFE1909B4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC(=O)O2
|
961B31B893FEC804_F111449E940FBA1E_6031_UN
| 20 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC5=C([N]4C)C=CC=C5
|
2F093937713FEA44_D0A503A1BCCC1C99_6031_UN
| 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC=C
|
2918E92F599FC20E_F71ED1EC0179B092_6031_UN
| 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)[N]5C=CC=N5
|
66FA4DAC77E7AAC2_569A190281B783E0_6031_UN
| 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC=C4)O5
|
CC8AA9CCBFFFB633_22A8BEB70F38FB91_6031_UN
| 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=N[N]5C(=N4)N=C(C)C=C5C
|
0E2A659E71C24B14_0964676B016CF3B7_6031_UN
| 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C5=C(S4)C=CC=C5)Cl
|
7217158A45588272_285FABAF2BEFD0E9_6031_UN
| 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC(C)C
|
47500DF6FDB22F6B_175A5F505DDE8E07_6031_UN
| 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=C4)C(F)(F)F
|
AF8094F817F2BF67_B659E287766B94B4_6031_UN
| 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=CC=C4)C(F)(F)F
|
028D15247D3C2BAF_7D8F6C1E84EE2D49_6031_UN
| 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=N[NH]C(=C4C#N)N
|
424E937861F5D2C5_37523DD160A1BD1B_6031_UN
| 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCC4
|
E63A5FE0EC0386BC_6E2B795082A0CBBA_6031_UN
| 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC=C4
|
790C9FD464A2BC7F_5FC94D38813E264C_6031_UN
| 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)=C
|
6D9C4518F70E0311_E38EBF0437D1FB01_6031_UN
| 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC(C)(C)O4
|
D33A39F4AC6B8AF4_4A4DADEB5D432DFA_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCN(C)CC4
|
D02BD0683A915617_7364228613BF1561_6031_UN
| 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN
|
D2D4959A39A6BCFC_D88D7B88C5C7F1F0_6031_UN
| 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N(C)C)C=C(C=C4)Br
|
4EF5E82F7E1B036B_561E8F18D7ADB00E_6031_UN
| 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(Cl)N=C(Cl)[N]4C5=CC=CC=C5
|
FB5C1D8355287B14_8C29246F0F38220C_6031_UN
| 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCBr
|
54AEAB2895710F9F_5372E67AEAAB2FFD_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC
|
223DC3F445798660_EAB1CD48A04D2D98_6031_UN
| 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCCC
|
427DED6B611AD509_5A61D6B04AD8EDB4_6031_UN
| 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(C)=O
|
B6B62ECA4B53E1D8_7BC08F2AEE31B40A_6031_UN
| 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4=C(C(N(N=C4)C6=NC5=C(C=CC=C5)[NH]6)=O)Cl
|
F9676C0F43361752_846C60FE83511D8A_6031_UN
| 40 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCOC
|
8DCDF5673F9C4068_719BCF25677B6B94_6031_UN
| 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)N5C(=NC4=C(C=CC=C4)C5=O)S
|
430E119ED6C32B54_66284CF03F909814_6031_UN
| 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCCC4
|
982603A6465FA2F0_E34E2BA6C97C3B13_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=COC(=CC4=O)CCl
|
933CA893B7C4EC3D_85BF12A06BA6D053_6031_UN
| 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCN4C
|
5D9A6E3909D27936_EFDA05AA4020C826_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C5[N]4C=C(C)S5
|
DA335DEBEAA239A0_C5C6FD2AF96879D8_6031_UN
| 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5=NC4=C(C=CC=C4)S5
|
FCD114D58A882940_8F53BFF8575538AE_6031_UN
| 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC4=C(C=CC(=C4)Cl)OC(F)F
|
7693E307389453AB_EC97F5834AAA0338_6031_UN
| 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC=C4
|
0768209D9CE71C4B_D4FF738CEBDD2446_6031_UN
| 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4C5=CC(=C(C)C=C5)C)C6=CC=CC=C6
|
247BED8222F12D1A_C849A9B6651387FD_6031_UN
| 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)SC(F)F
|
BF105FEA3058D418_6C59A044EE5438B1_6031_UN
| 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC4
|
6B67CF356AC5A22A_C059C3012C75FD9A_6031_UN
| 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCCC4
|
2E9BFD28C92F9F23_F95AA2EA929CAFBC_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC=CC=C4
|
5DA4A0DE90573087_FB08C348696EFF24_6031_UN
| 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCC4N
|
039F7314B2B21907_BE76C8804E8F5B9A_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCl
|
1EAC878E3741F56F_FBB5D59BFC083257_6031_UN
| 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCCC4=CC=CC(=N4)C
|
68CDAD3E49C8B1D9_5A198F43830C7424_6031_UN
| 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C)C=C4)N
|
E6399E657DDBEF20_B7C0963D7E5FCA32_6031_UN
| 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4C
|
2B208420162C3853_27A6615C28FB99E0_6031_UN
| 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC4=CC=CC=C4
|
13DE5594DFE74FC2_09DB4EF4B5680CEC_6031_UN
| 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC(=C(N4CCN(C)CC4)C=C5)F
|
97269EC074C29BED_1E4157A5449BF03D_6031_UN
| 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4C5=CC=CS5)C6=CC=CC=C6
|
FE5DB498D1686CB1_96D29EC752B6BC00_6031_UN
| 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN6CCN(CN4C(=O)C(=O)C5=C4C=CC=C5)CC6
|
4A67183F2F2A3114_415BC33655B57B14_6031_UN
| 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5C(C4=C(C=C(C(OC)=O)C=C4)N=C5S)=O
|
1E89026141231B9E_0601634657D7FE35_6031_UN
| 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OC)=O)C
|
50AF8F87FABE233D_0A065B14DBCB8144_6031_UN
| 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)N
|
A09C42DA98402932_C739C476D90A89F3_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=C(C=CC=C4)[N](=O)=O
|
5BED40DA7D07BC8A_AC274C8634AC3AB9_6031_UN
| 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C=C4N)C5=CC=CC=C5
|
E78A4C7642BC9382_7F34B4981326E01B_6031_UN
| 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CSC=C4
|
EDB61D50D0CA3520_E8E26C91499AFF2D_6031_UN
| 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C)C=C4C)C
|
FC139D7D14F82C91_CB773AA85A2A36CB_6031_UN
| 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCNC4=O
|
CE8EE5A18D078C1F_66639FC4C0148E32_6031_UN
| 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C=C4N
|
EF62BF07C521113E_0FAC16A015E062A6_6031_UN
| 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(C)C
|
6E0DB6530062FB44_799D7953E0154E40_6031_UN
| 25 |
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