pubchem_100k_random
stringlengths 6
930
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Cc1cccc(C(C)C)c1NC(=O)Cc1ccc(Cl)cc1F
|
COc1ccc(c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCC[NH+](C)CC(C)C)c(F)c2)c1N
|
O=C(C[NH2+]CC1(O)COC1)NCc1cccc(Cl)c1F
|
COc1cc(C(C)C)ccc1CN(C)C(C)C[NH3+]
|
COCCCC(=O)N1CC2CCCC2(C(=O)[O-])C1
|
Nc1cc2ccccc2cc1C(=O)NC1CC1
|
Cc1cc(Sc2n[nH]c(=O)n2C)ccc1C=O
|
COc1ccc(C(=O)Nc2ccc(NC(=O)C3CC[NH+](CC(=O)Nc4ccc(C(=O)Nc5ccc(C)c(F)c5)cc4C)CC3)cc2)cc1
|
CCC[NH+](CCC)CCCCc1nc2ccc(C=O)cc2n1Cc1ccccc1
|
CCNC(NCCc1cccs1)=[NH+]Cc1ccon1
|
Clc1cc(Cl)cc(c2nnc3ccc(NCc4ccn(C5CCCC5)n4)nn32)c1
|
CCc1cccc(C)c1NCC(C)C(N)=S
|
O=C(NCc1nc(C(=O)[O-])cs1)Nc1cc(F)cc(Cl)c1
|
CC(C)C1CCCN(C(=O)CCS)CC1
|
CC12CCC(c3c1nc(NCc1ccccc1)nc3c1ccccc1)C2(C)C
|
CCCCNc1ncc(c2ccc(OC)cc2)c2c(F)c(F)c(F)cc12
|
CC1CC([NH+]2CCC(CCC(=O)[O-])C2)CC(C)O1
|
COc1cc(C)ccc1C(=O)c1ccc(C(F)(F)F)cc1
|
COC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCC[NH+]=C(C)N)c1ccccc1
|
Cc1nccc(c2cccc(NC(=O)c3ccncc3)c2)n1
|
CC(O)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1Br
|
COc1cc(CCN(C)C(=O)c2cccc(Cl)c2)cc(OC)c1OC
|
Cc1ccccc1CNC(=O)CCC(=O)N1c2ccccc2CC1C
|
O=C([O-])Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
|
COc1ccc(c2csc(NC(=O)CSc3ccc(NC(=O)Cc4ccccc4)cc3)n2)cc1
|
C[N+]1(C2=[NH+]C(Cl)=CCCC=C2)CCC(c2ccncc2)CC1
|
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCOc1ccc(c2nc3ccccc3s2)cc1
|
COc1nc(=O)c(N=CC(O)C(O)C(O)CO)c(N)[nH]1
|
CC1=NNC(OC(=O)c2ccc(Cl)cc2)C1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1
|
Bc1ccc(C2C[NH+]=C(C(CNC(=O)c3ccccc3)NC(=O)C(NC(=O)OC)C(C)C)N2)cc1
|
CC(CCc1ccccc1)NC(=O)Cn1c(=O)c2cccnc2n(c2ccccc2)c1=O
|
Cc1cc2c(c(Br)c1CN=C=O)OCCO2
|
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(Cl)c2)cc1
|
CCCN1C(=O)NC(=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O
|
O=Cc1ccccc1[Se][Se]c1ccccc1C=O
|
CCOC(=O)c1cn(CC2CN(c3cc(F)c(N4CCC5(CC4)OCCO5)c(F)c3)C(=O)O2)nn1
|
Cc1cc(C)c(C[NH2+]C2CC2)c(OCC(F)(F)F)n1
|
CC(=O)c1ccc(CCC2([N+](=O)[O-])COC(C)(C)OC2)cc1
|
OCC1(c2ccc3[nH]c4c(c3c2)CCCC4)CC1
|
CCC12C=CCOC(=O)C1C1C(=O)N(C(CO)CC(C)C)C3C(=O)N(c4ccccc4Cl)CC=CC13O2
|
Cc1ccc(C([NH3+])Cn2cncn2)cc1C
|
CS(=O)(=O)Nc1ccc(NCc2ccc3c(c2)OCO3)cn1
|
N#Cc1ccccc1c1ccccc1C(=O)NCc1ccc(Cn2ccnc2)cc1
|
CSCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
|
COc1ccc(c2cc3[nH]c(C[NH+]4CCC(c5nc6ccccc6s5)CC4)nc(=O)c3s2)cc1
|
COc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)nn2)cc1Cl
|
C[NH2+]C(C)(C)CCc1ccc(OC)c(C)c1OC
|
C=CCc1ccc(OC)c(c2cc(CC=C)ccc2OC)c1
|
O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCN(c2cccc(Cl)c2)CC1
|
Cc1ccc2nc(c3ccc(N4C(=O)CC(N(C(=O)c5ccc(Cl)c([N+](=O)[O-])c5)C5CCCCC5)C4=O)cc3)sc2c1
|
CC(C(=O)[O-])C(C(=O)[O-])c1ccc([N+](=O)[O-])cc1
|
CC(C)CC(NC(C[N+]1([O-])C=CN(C(Cc2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)[O-])C(=O)[O-]
|
Cc1nc(CO)cc(C=NCCC(=O)NCC[NH+](CCNC(=O)CCN=Cc2c(CO)cnc(C)c2O)CCNC(=O)CN=Cc2c(CO)cnc(C)c2O)c1O
|
CCCC=CCC=CCCCCCCCc1cc(O)ccc1N=Nc1ccccc1
|
Cc1ccc(OCCC(C#N)c2ccc(N(C)C)cc2)c(C)c1
|
CC1=NN(c2ccc(C(=O)OCc3ccccc3F)cc2)CC1
|
CCC(C)C(Nc1ncc(F)c(N(C)C)n1)C(=O)[O-]
|
CCCCOC(C)(C(=O)[O-])c1ccc(C(C)C)cc1
|
C=CCNC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]
|
COCCC(=O)N(CCOC)CCC(N)=S
|
COc1ccc(n2cc(F)c(=O)[nH]c2=O)cc1
|
Cc1cc([O-])c(C(C)C)cc1[N+](C)(C)C
|
C=NCc1c[nH+]c(C(=O)Nc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1
|
CC(C(N)=O)S(=O)(=O)Cc1cccc2ccccc12
|
Cc1cccc(NC(=O)C2CCCCC(=O)N2)c1
|
CCCC(COC)[NH2+]C(C)c1ccc(C)o1
|
Cc1ccc(C(=O)Nc2cccc(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4cccc(C(=O)Nc5cccc(F)c5)c4C)CC3)c2)cc1
|
Cn1ncc2c(SCC(=O)NCc3ccco3)ncnc21
|
COC(=O)c1ccncc1NC(=O)C(C)Oc1ccc(OC)cc1
|
CCc1c(C)cccc1C=Cc1nc2ccccn2c1C(=O)Nc1nc(C(F)(F)F)cs1
|
CC1CCC(C[NH3+])C(C2CC2)C1
|
CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)CCc2ccccc2Cl)cc1
|
CN(C)c1cccc(Nc2cc3c(cn2)NCC[NH+](Cc2ccccc2)C3)c1
|
COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
|
CCCC1NC(=O)C([NH2+]C)c2ccc(OC)c(c2)-c2cc(ccc2OC)CC(C(=O)OC)NC1=O
|
O=C1OC(=O)C2C1=C1C(=O)OC(=O)C12
|
CCC[NH2+]Cc1cc(C)ccc1OCCC(=O)N(C)C
|
CCCCOCC(=O)Nc1nc(CCC)c(CC)s1
|
O=C([O-])c1cncc(NS(=O)(=O)C(F)(F)F)c1
|
O=C(NCCn1nc(C2CC2)ccc1=O)c1ccccc1Br
|
CCC(C(=O)OC)c1cc([N+](=O)[O-])ccc1N
|
CCC[NH2+]CC1(C[NH+]2CC(C)OC(C)C2)CCCC1
|
CCOc1ccc(c2ccccc2C(=O)[O-])c(CN2CCc3cc(C(N)=[NH2+])ccc32)c1
|
CC(C)c1ccc(O)c(NC(=O)c2cccc(n3cnnc3)c2)c1
|
CCc1ccc(Oc2cccc(C(N)=O)c2)nc1
|
S=CNc1ccc(Oc2ccccc2)cc1
|
C=C(C)CN(C)C(=O)NC(CC(=O)[O-])CC(C)(C)C
|
CC(c1ccc(O)cc1)N(C)C(=O)C1CCCS1
|
CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1
|
CC(C)(OC(C)(C)C1(C)OC1(C)C)C1(C)OC1(C)C
|
CN(CC1(O)CCCC1)C(=O)C1CNC(=O)C[NH2+]1
|
[NH3+]CC(=O)CCC(=O)OCCOc1ccc2c(c1)-c1nc3nc(nc4[nH]c([nH]c5nc(nc-2n1)-c1cc(OCCOC(=O)CCC(=O)C[NH3+])ccc1-5)c1cc(OCCOC(=O)CCC(=O)C[NH3+])ccc41)-c1cc(OCCOC(=O)CCC(=O)C[NH3+])ccc1-3
|
CCCCCCNC(N)=[NH+]CC1(O)CCc2ccccc21
|
COCCOc1cccc(CNC(=O)c2cnn(C)c2C)c1
|
Cn1c(=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc2cc(Cl)ccc21
|
CC1CCC(Cn2cc(C(C)(C)O)nn2)O1
|
OC(COc1ccc(OCC(O)C[NH+]2CCN(c3ccccc3)CC2)cc1)C[NH+]1CCN(c2ccccc2)CC1
|
CN1C(N)=[NH+]C(=O)CC1c1cn(c2cc3c4c5c2cc(n2cc(c6cc(=O)nc(N)[nH]6)nn2)c2cc(n6cc(c7cc(=O)[nH]c(N)n7)nn6)c6cc(n7cc(c8cn(C)c(N)nc8=O)nn7)c(cc3n3cc(c7cn(C)c(N)nc7=O)nn3)c4c6c25)nn1
|
COc1cccc2c1C(=O)C=C(OC(C)=O)C2=O
|
CN=C(C)c1ccc(NC)c([N+](=O)[O-])c1
|
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Copyright
The dataset derived from https://github.com/rolayoalarcon/MolE is licensed under the MIT license, Copyright (c) 2024 Roberto Olayo Alarcon. The model weights are licensed under Creative Commons Attribution 4.0 International, Copyright (c) 2024 Roberto Olayo Alarcon. The other code is licensed under the MIT license, Copyright (c) 2025 Maksim Pavlov.
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