smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OCCC)C=C2)C
|
5B874A9BF6A615BE_1C35F7D956BE0C73_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(NC)C2
|
EBB3FD66950929D3_83547631785D98B8_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=N[NH]C(=N2)N
|
EB3504897A422FE8_C80F22ABF7BFBA93_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCOC2
|
20E2FF9D1012CB28_FFCF7482F1C3225C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=N[N]2CC
|
EEEE896E82CF2BD2_736047BEA5757F51_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CCCC2
|
5ACBD4C96C33601D_5F98ACA2EE569E28_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(F)C2
|
495689D60C526914_3EC1D9B3B0B94088_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(CC)C2=CC=CC=C2
|
A666ACAB434B98D0_CA582A919CF6B7E4_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
|
45E0246723AF3D6F_B8CA07400CD2ECCC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=CC=C2
|
972B7734D16FB5B7_58E973FE5AF80D54_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC=C2)OC(F)(F)F
|
C1148720DEAC73FD_499F5D9FDEB2D916_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CCCC)C=CC=C3
|
B18FFF2AE1B48BF2_7118A458488524D4_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC[N]2C=NC=N2
|
6467A4144DD8A8A2_E34321E859171C7A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)[N]2C3=CC=CC=C3
|
324A6BB3546918AD_6A317A39A383A436_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)OC(C)C
|
2F5879D64B650084_7E9A3531C48942A7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN=[N]#N
|
5357A48C93D62696_C37675D7B2529D80_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)COC2=CC=CC=C2
|
3FB4E55F445723E7_157BF027A7718EC4_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC
|
30052932778A4830_ECA72B88D5E19566_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(S2)C)OC
|
EBE18BDF47F4BA37_679F0C2A65FCD494_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCN2
|
456FF0F6608699B9_C9B98AC7C22D0E59_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CNC2
|
3D88A0123CB22624_812FADE262676CD0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(O2)C3=CC=CC=C3
|
417A1F03279C8CF9_F3D82CA5349AD541_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(C)C#N
|
F116EDE6FC863D3A_5AF8B6BA11EA2D61_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CC2)CC3
|
2080E22C88FB2B5B_89A24287D49D5CD5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(OC)C2
|
5B9B42D89D822FFA_09833A7953332203_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2Cl)OC
|
A1A5691DE8907CB3_30C286C2E7102F6A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CN(C2)C3CC3
|
0D6115E6852812F8_DC4D097A1F9964CE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)CNC
|
12963628E11B91B4_413BFD81F4DCC63B_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(=O)CNC2=O
|
1BE195EE82F51E46_A556CFDFCE19E668_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C3CC3
|
24D2D838A36F4DA7_7A14E1841B9220EC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)Br
|
3146067FD3AEB9EB_00E0A2BFABC6DCFC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C[N](C)N=C2)CN
|
3B9B68A0AD791B57_8AC221C7D8A56E11_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CBr
|
CCE71BD1A52177EF_22F4B050696CF3CE_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2
|
1B26733EA6CA3D4E_903C035E45DE8E67_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(OC)C=C2OC
|
D84124D02C017E44_7FB82093DDB2203B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NN=C3[N]2C=C(N)C=C3
|
AB85AEF142CC7716_2D28BA95E1A989B6_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)(C)C#N
|
3DA62FD998875CA6_9EAED15B79660C19_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N(C)C)N=CC(=C2)Br
|
2373E3774741281A_D681ED2F758DB52B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C)CCCN2
|
9C1DED13A1558F5A_16902DF2AED4ACDE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=C(C=CC=C2)Cl
|
CCFBF44EC61B6F8A_2450A72857821235_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)[N]2C=CN=C2
|
A0F1766C39B47F02_F74BCAA4C202A743_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)CN
|
7ED97FCA6FD81614_AFA00B6252D8D19C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CCCC)C=CC(=C3)N
|
0DE3709916877899_38BBB7DA024B8555_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCC=C2
|
0252A7E339D87ED8_8B47F111396F39C4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOCCC2
|
CB58F132216C8C71_A3E3C53EAE6848EC_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#CC2=CC=C(C=C2)CN3CCOCC3
|
4155B1A910AA365C_3FDD0D8A6A7D52CC_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=N2)C3=C(C)C=CC=C3
|
064A52B718F3C2FA_5E2AD0B22DE638DF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)Cl
|
A5956551C0B211BA_4C3A2599211D4BB2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)[S](=O)(=O)C
|
3AA155473E7F1AF8_1CFC855758EA7040_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)OC
|
4D9586AF3F4BECE7_5F111DEE47EFE0FB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)N
|
4CF7899E07DA7B3B_D6140FF0547E26D4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCO2
|
7B9DF199FC8742A7_6D368F1A81A7EC11_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)C3CCOCC3
|
757D5AC69F0C11D5_FCF1DCC3EB7AA4D1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC(C)N
|
32692DC4D74EE884_EE6D31F834A6E0D9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC3=C2C=CC=C3
|
FAA0FE8CEFB043C1_012826A1F9B5CE1F_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC(C)C)C=CN=C2
|
F64156440F0F1236_E838F40080514FA9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C(=C2)Br)C=CC=C3
|
A806728559220DD4_9C2EB6A8D2A2C16A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC=CN=C2
|
09FE86F6CE1B8A4D_25FF95C78AC90595_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCCCC2
|
BEDDEAC8091CCAAB_C326CCFFC72F0CE5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)S2)C(F)(F)F
|
C65CC48F8C53CF50_1282481A84D78782_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC(F)F
|
EFD4D5D2784E5BAC_50DB680F11634E62_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2)C)C3=CC=CC=C3
|
AC13719576A10B35_E64E0B27C97CF982_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCN2C
|
C59FD8B581300651_E194077FEF0ACF33_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(OC(C)C)N=C2
|
944F463A81FFF678_82AF4E155F7A8F8B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC(F)F
|
6456C94A00A6C151_0D7CA81F4F2C4203_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC=C2)C(F)(F)F
|
1CC9F36EA5919890_F5A37BACEF614608_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@H](N)C2
|
99AC0CB447092FA9_32A39F3C8EBDA856_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(C)(C)C)C=CC=C2
|
4ED24E6FF570903C_37B92896A870E638_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=C(C=C2)Cl
|
EB29114ECDB54ED7_4452C297750702C9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=S)NN2
|
5F7D2B1D48579E2D_DFA2CDF4A3A1F496_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=NC(=CC=C2)Cl
|
A1ACC260FD1E20EE_1342DD34A595555A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CC)C=CC=C2OC
|
EDC7886F497F08B9_7D50A4323E456DDF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC3=C2C(CCC3)=O
|
CD947057A529A2F8_309BE37BDD23FB0C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCN
|
E26052578F4A1DD2_1C4916B9E3C22BF0_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC(O)=O
|
226D992DE2FAC8D3_3C0413FED877981C_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OCC)C=C2)OC
|
E5E1D0C5390FBB91_AB058948B7554636_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCC2=CC=CC=C2
|
1EE0835AFF81CD0D_C46D18A67E724A39_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCN(CC2)C3=CC(=CC=C3)Cl
|
1053A1CB64C145C8_1DE66700BD51B29C_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(N=C(N)N=C2N)N=C3
|
BE8CB76F2C2CAFBA_7F4B3FDE2E6EB909_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CSC=N2
|
F8563A7CE5E05025_6F4C0D02E18A52B2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CS
|
2D5B3CBAD6092A88_68FE1306B1A20B2F_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2C
|
43B8507E16D5B5F4_7B49FF035FCF0B49_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC4CN2CC3CC2(C3)CO4
|
4256C453D7AB9526_DE0C20DD1D1C75F7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)Br
|
FB58B8C1A1B4F0A6_4622F85B616B0147_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)I)I)I
|
54F3F3B40293348D_A3B99960D9371845_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(S)[N]2C3=CC=CC=C3
|
904D6FAAFF78540E_54E78888F794590F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(N2CCN(C)CC2)C=C3
|
5A22468C5254CB96_EAD98F2B41254E82_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(=O)N2C=CC=CC2=N3
|
3369410AEE246F1E_816DF3ECFBA17B00_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NN=C(C2=CC=CC=C2)[N]3C4=CC=CC=C4
|
E86B69D3FDAF1AFA_891E97186C427ED9_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CN(CCC2)CCC#C
|
20F77EA5B2F88217_FE71F7873B83633F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C(SC)(C)C)N
|
B698F7BB3DA175D2_CCFB6096E9F7E95B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)C=C2
|
03BA070B2EDF52B2_9DD9BF7BDBE14342_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=C(C=C2)F)Br
|
4B9C8D57AF5AB345_8407198CEC18E4C3_6031_DP
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=NC=CC=C2
|
C18B7C564E710C10_F3FEB84D7CEB005B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=C(C=C2)Br
|
21B06E01D47480F4_B4BFC37042169F99_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C#CCF
|
4D6551B1D11D4928_0413E388DCB83C91_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)C(C)C)Cl
|
AF8211F71605DE81_8916BF00FED8224F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C(C)(C)C(F)(F)F
|
37D3E6076EB4BF99_4111D22E2C48254F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCNC2
|
15FC6DFE93F6C7B1_EEF9444C5699DBD7_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2N(CCC2)CC3C(CCCCC3)=O
|
E853C52E3B7C46FC_22AF3F8F25FA8416_6031_UN
| 28 |
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