SMILES
stringlengths 4
389
| Y
float64 0.01
700
|
|---|---|
CCCCc1ncc(/C=C(/Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1
| 0.17
|
CCC#CCC(C)C(O)C#CC1C(O)CC2C/C(=C\COCCCC(=O)[O-])CC21
| 2.4
|
NC(=[NH2+])NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)[O-])NC(=O)CNC1=O
| 0.17
|
C[NH+](C)C1C([O-])=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)C[NH+]5CCCC5)cc(F)c4CC3CC12
| 2.3
|
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21
| 3.6
|
C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)C[NH3+])C8OC)OC7C6O3)C5O4
| 1.46
|
CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@@H]1OCC[C@@H](CCCCCCC)OC
| 0.05
|
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
| 0.77
|
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CNC(C(=O)Nc4cccc(C(=O)[O-])c4)C3)C(C)C12
| 0.12
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
| 0.95
|
C/C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)[O-])C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C
| 0.28
|
C/C=C(/C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)[O-])C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C
| 0.23
|
COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1
| 1.2
|
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
| 0.2
|
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
| 1.2
|
CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)([O-])[O-]
| 0.12
|
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl
| 0.26
|
CCC(CO)NCC[NH2+]C(CC)CO
| 1.7
|
CCn1cnc(C(=O)NC)c1C(=O)NC
| 0.73
|
C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
| 4.3
|
C#CC1(OS(=O)(=O)[O-])CCC2C3CCc4cc(O)ccc4C3CCC21C
| 0.61
|
C#CC1(O)CCC2C3CCc4cc(OS(=O)(=O)[O-])ccc4C3CCC21C
| 2.3
|
CC[NH2+]CC(O)c1cccc(O)c1
| 2.1
|
CCOC(=O)c1cncn1C(C)c1ccccc1
| 2.7
|
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC
| 2.87
|
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
| 0.18
|
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
| 1.5
|
CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1c-2nc2cc(F)c(C)c3c2c1C([NH3+])CC3
| 0.44
|
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
| 2.5
|
CCC1(C)NC(=O)C(Cc2cccs2)NC(=O)C(Cc2ccccc2)NC(=O)CCCSCC(C(=O)N2CC(O)CC2C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O
| 0.31
|
COc1ccc(CC[NH+](C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC
| 2.4
|
N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1
| 1.2
|
CC(O)C1C(=O)N2C(C(=O)[O-])=C(C3CCCO3)SC12
| 0.18
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
| 4.4
|
Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1
| 0.5
|
CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1
| 0.1
|
CC(Cc1ccc(O)cc1)[NH2+]CC(O)c1cc(O)cc(O)c1
| 1.2
|
CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
| 1.8
|
O=C1NCC2(CC[NH+](CCc3ccccc3)CC2)O1
| 3
|
CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1
| 0.89
|
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
| 1.1
|
CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1
| 17.3
|
C[NH+]1CCC(c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
| 1.5
|
O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
| 6.1
|
C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1
| 1.6
|
CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CCO)CO[C@@H]21
| 0.19
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]
| 0.19
|
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
| 0.75
|
Nc1[nH]c(=O)ncc1F
| 0.68
|
Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O
| 2.2
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
| 0.8
|
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
| 1.08
|
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
| 1.9
|
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
| 0.14
|
O=c1[nH]cc(F)c(=O)[nH]1
| 0.23
|
OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 2.9
|
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N
| 1.1
|
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF
| 4.95
|
CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
| 3.6
|
CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21
| 0.42
|
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O
| 0.25
|
CC(OC1OCCN(Cc2nn(P(=O)([O-])[O-])c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| 0.07
|
O=C([O-])P(=O)([O-])[O-]
| 0.5
|
O=P([O-])([O-])OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
| 0.15
|
CC1OC1P(=O)([O-])[O-]
| 0.32
|
O=C([O-])C1CC(C2CCCCC2)CN1C(=O)CP(=O)([O-])CCCCc1ccccc1
| 0.13
|
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-]
| 0.06
|
CC(O)(/C=C/C1CC=CC(=O)O1)C(CC(O)/C=C/C=C/C=C/CO)OP(=O)([O-])O
| 0.09
|
CCOP(=O)(OCC)[C@H](C)NC(=O)N(CCCl)N=O
| 0.62
|
C[NH2+]C1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
| 3.6
|
CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O
| 4.15
|
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl
| 0.12
|
CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)/C1=C(\CCC=C(C)C)C(=O)[O-]
| 0.23
|
[NH3+]CC1(CC(=O)[O-])CCCCC1
| 0.71
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2
| 2.3
|
COc1ccc(CC[NH+](C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
| 1.75
|
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)[O-])C4=O)C3=O
| 0.99
|
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
| 1
|
CC1[NH2+]Cc2cc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)ccc21
| 1
|
COc1c(N2CC[NH2+]C(C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12
| 1.7
|
O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
| 0.12
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1
| 23
|
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
| 1.5
|
CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1C[NH3+]
| 3.52
|
CC(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O
| 0.62
|
C[NH2+]C(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C([NH2+]C)C3O)C2O)O1
| 0.33
|
C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC
| 0.46
|
CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(N)=O
| 0.42
|
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O
| 0.62
|
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O
| 0.91
|
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
| 0.11
|
CCOc1ncc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1-c1nc(=O)c2nn(CCOC)c(CC)c2[n-]1
| 2.4
|
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CC3CCCC3C2)cc1
| 0.43
|
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCC(C)CC3)cc2)C1=O
| 0.19
|
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1
| 0.16
|
[NH3+]C(CCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)[O-])C(=O)[O-]
| 0.21
|
O=P(NCCCl)(NCCCl)OC1OC(CO)C(O)C(O)C1O
| 0.24
|
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1
| 0.08
|
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
| 0.37
|
CC1(C)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C
| 0.06
|
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