smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)B(O)O
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CNCCO2
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CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)C)S3
|
4412E136CF958478_EBBA806B30F9816C_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2N)C)Cl
|
3267AE22F43177F2_6B2EDF3299EA7D4D_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CS2)Br
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CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC2=O
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCC2)C3CCCO3
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CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)CCO3
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](COC)OC
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F759AE6C3DD43331_14C1B0C45ED439CF_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCOC[C@H]2CCC[C@@H](C)N2
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6B56BBBB27E2C8C1_EFE69E535E868971_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OC)C=C2)F
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BB9A1CD259E1F9B2_868C39465A015F7C_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(C)O2
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BF45342BABCA31DC_350ADC5F0057B43A_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC=C2
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68FAA29A49242E19_FF17BF5A5F1DC7CF_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)OC(C2)(C)C
|
244EF5551395DAD9_74222645B3E39E37_6031_UN
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|
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CC(C)N1N=C(CCC1=O)C(=O)OC2=CC=CN3C(C(=C(C)N=C23)CC4=CC=CC=C4)=O
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CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCNCC2
|
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CC(C)N1N=C(CCC1=O)C(=O)OC2=C(CC)N(C=CC2=O)CC
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CC(C)N1N=C(CCC1=O)C(=O)OCCCC(F)F
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C(C)C)N=C2
|
317C16F329D39BC0_A7DDD90EF5A604D6_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC(COC(C)=O)OC(=O)C
|
5B1CA6C928353DC0_2BDF8EE662F0EAF8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3N[C@H]2CCCC[C@H]2C3
|
2A41C760A7480734_ECF26A66ABCE63A3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]N=C2C(OC)=O
|
B1FA93A0A5D11741_E512C7A4B0012993_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCN2
|
12B43EDA3FB4FB9B_FBBAE1198D98F2C4_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(C(N)=N)C=N2
|
8E0AA95FFC723BFE_B2D69FC33E3F630A_6031_UN
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6912F32C9322E81F_329C3AAF895F0A82_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC(C2=CC=C(C)C=C2)N
|
93CFFFAF3A459099_916A0527E9CE3939_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)O2
|
27BEBD947F3909E2_BB4CC15DBAD4D82F_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC4=CC2=C(C=C(C=C2)OCC3=CC=CC=C3)[NH]4
|
ACD131D1EB954CC2_D0BA4009B152C8A5_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCNCC2
|
4A6A1FA44D980BDD_9EF8E0350979AEE1_6031_DP
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CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CN=N2
|
BD2BA974841CB98F_CF5BA473C3BA4005_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC(=C2Br)C#N
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9355772D6037D6F2_94D2486F003249B4_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)N(C=CC2=O)C
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D369639CBBE48BE6_7A60A09EEB6E2FDE_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](CC[C@H]2C(C)C)C
|
767F0E2AD1BA7F9B_EFC1DEF01D31F6DA_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC[S](=O)(=O)Cl
|
78BF884426177445_B057559513B66053_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCC(N2)C3
|
BA313C7C730E7F69_D05923AAF4F80997_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2CCC=CC2
|
57234413C7D884DD_D94A074D658C65DA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(OCCOCCOCCOC)C=C2
|
FC99B8325D81B478_D6F671198048ADBA_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(F)F)CCC2
|
5B655FF73A55DAA1_3B03D1D784112E3A_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC3(C2)CCOCC3
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1B33D67B96DD5FA3_F55A45E04DE69653_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CC=CS2
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8C76C841A033C5F7_B7A053384EDF8766_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3SC=C[N]23
|
90B03514EAA02607_E904BAD029350C28_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=C(C=C2)F
|
9314944B85775946_5CF55F0BA832FBAC_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=N[NH]C=N2
|
01BD119C28EF0CEF_264435BF5917EB71_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CC3CCC2CC3
|
DAE5834025D0EBB9_939CB5AEF165718B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC=C2[N](=O)=O
|
2416F557BD542A7E_D298BE82AA9558EB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)(C)C2)C
|
DCA038A21620A152_CBFDA2DF07FF375B_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N=[N]#N
|
E7D322CB23414854_837B5A90A59AF0EE_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN(C(OC)=O)CCC2
|
2FC063C6F735A7F5_FF308BD4EC110018_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CCCO2
|
F4247BC69DF33056_8A0A69A1529AA0CD_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=CN=C2)Br
|
5D31F5E228197B34_423F0EBEB272A28E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)C[S](=O)(=O)C2
|
8411320C380C20B1_84DBA77C94698C1E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C[C@H](C)O[C@@H](C2)C
|
36C1A640F2C5375C_194B1E857AC27262_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCN2CC3=CC=CC=C3
|
FA21C9FC6DBAAF68_E0EF9F10CE84E9AA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC(=C2Cl)C#N
|
E3A7FAF05F08BFD6_0D604D668D7EB7F3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3=CSC=C3
|
EBF371CA3EE80C77_FB6AE1C6654AE57E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([N]2C)Br
|
D698A67E3C192AC2_2E58036AE006CA7F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(F)(F)F
|
C1EC6F62A9AAF95D_B61502BABA526931_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)C3=CSC=C3
|
5E19002216A048E8_3916174276C7B0A8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](COC)OC
|
474EF03B69068596_4AAD8FC8D07E0A8E_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C[N]2C)C
|
1E9334B6899EA91A_A97161A3C8C9988C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNCC2)N
|
047A22B30767B3C1_CE64AB062D836147_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)[N]3C=C(Br)C=N3
|
A9E6711D716A0A52_A8AEB066148A1675_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C)(C)OCC2
|
6DFCE841D2DE4D9B_DED1882554ABE0D7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H]2C(F)(F)F
|
BBAC1A69A89BF7FD_48C11786CB77C359_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CNCCC2
|
E58DB6B7FDFCC8AF_6C0C2DF3E79FE30B_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C([S](C)(=O)=O)C=C2
|
157F99281E9AF9AB_87BE451C976EAA0E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](OC)CN2
|
65A7258EB6CDA76A_2B8275E06CF4B0EB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H]2CCCC[C@H]2N
|
EC4F6F048DE83302_B5C0C25B80515FD9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CCCCO2
|
86B7220934A0E245_02453DDB1E9F6E9F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCNC2
|
C39BDF44F5CD9688_CFB830990C930476_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)(C#C)CC3
|
6B3E9FB899E124EC_D0BB3696212038CF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCC#N
|
7D5AA8CAEA45ACA5_CEA57B995C371164_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C(=CC=C2)Cl)[NH]3
|
F1FF6DAF0275568B_9854E220277FFEA8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C
|
F7EDF32EDFC6CF5B_B74E06F6E15C1505_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=NC=N[N]23
|
58809C98B1A2A46D_FDAF38FD1992A367_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CC2
|
8AC51B065657B942_2CB75F93592725B4_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC=C2N
|
18451F290324CD9C_B4523A28FD4215B1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCN
|
5B1B08408974D581_0F3D4FA1AD366879_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C=C(C#N)C(=O)NC2=O
|
F5A6D181D3DFEA23_B5C73699C8336DFD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CO2)C
|
FF56E7A7C0A32B62_5D4D810820961833_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC(N)C2
|
1174F845D39A9441_0131F0883DE4600A_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]([C@@H]2COC[C@H]2OC)N=N3
|
86C3DFF88CD1A9CC_F9EE9AB668977736_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN3C=NC2=C(C=CC=C2)C3=O
|
42DF0AFCB88E093D_3E06CCA57AAC93EE_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C#CC(F)F
|
EA84F8AEE670E961_527387210BEFE76B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=COC=C(Br)C2=O
|
7F59F4029C357456_3A9F471906ABA341_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2COCCN2
|
E6024D659A9DD9C1_67E433BEF03F7149_6031_DP
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CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CCF
|
6E5C6E92732D1DCA_41B74513E2476D9C_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCC3=NC=N[N]23
|
D512DD572AB95013_B3E74E36378E0622_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CN)[NH]2
|
6812897F350DEBEB_B56CB7B233646755_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CCC)[N](N=N2)CC
|
D0B1111E58291857_56E672D81EB2D8EA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC=N2
|
E46B6959C47F77DE_902EA16003CC82B1_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(N)S2
|
64A317965B55983A_FD89536B6A922DA3_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COCCN2
|
74DE887A62B111ED_EA2C42F50ACDEE30_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(CN2)(F)F
|
536A50BEA68DCF97_5527D51EEB0933E8_6031_DP
| 21 |
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