Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Sitagliptin_MPO/negative.csv
Browse files- Sitagliptin_MPO/negative.csv +151 -0
Sitagliptin_MPO/negative.csv
ADDED
|
@@ -0,0 +1,151 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
smiles,score
|
| 2 |
+
COC(=O)C1Cc2c([nH]c3ccccc23)C(CO)N1,0.0037845954000375
|
| 3 |
+
Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Br)cc3)ccc2n1,9.511098193759694e-06
|
| 4 |
+
NC1=NC(C2CCCCC2)CCC1,2.269526804221756e-05
|
| 5 |
+
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCOCC4)c(O)ccc3nc2-1,7.341101485309592e-07
|
| 6 |
+
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,2.3726697870191044e-13
|
| 7 |
+
CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0.0020771981824642
|
| 8 |
+
C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1,4.51880715448125e-15
|
| 9 |
+
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,1.9815907738451403e-09
|
| 10 |
+
CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)NC3,1.427417780552407e-06
|
| 11 |
+
CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1,3.5191618205099287e-28
|
| 12 |
+
CCC1NC(C(=O)OC)Cc2c1[nH]c1ccc(O)cc21,0.2133547633825303
|
| 13 |
+
C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,1.3063250815243834e-07
|
| 14 |
+
Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,1.7522998773226074e-14
|
| 15 |
+
CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O,0.0001118634610126
|
| 16 |
+
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccncc4)cn(C4CC4)c3c2F)cc(C)n1,1.3301325474389558e-18
|
| 17 |
+
Cc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1,6.867630509253273e-08
|
| 18 |
+
CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,2.0373125423525324e-34
|
| 19 |
+
C#CC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.0103000260076298
|
| 20 |
+
COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NS(C)(=O)=O)CCCN2,8.376417538866228e-17
|
| 21 |
+
CCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1,2.554749097578062e-23
|
| 22 |
+
CC1(C)CC1C(=O)N/C(=C\C1CCCCC1)C(=O)O,0.010336454119901
|
| 23 |
+
CCC1CN(C(=O)O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@H](N(C)C(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCc4ccc(Cl)cc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C(=O)O1,0.0
|
| 24 |
+
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,1.888014114322524e-05
|
| 25 |
+
CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,2.52776687381082e-12
|
| 26 |
+
c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1,2.468740145412128e-05
|
| 27 |
+
CCOC(=O)c1cc2ccccn2c(=S)n1,8.2339078553753e-05
|
| 28 |
+
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1,2.1356230562250803e-05
|
| 29 |
+
CN(C)c1ncnc2c1ncn2Cc1cccc(Cl)c1,0.0008918394296283
|
| 30 |
+
CSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,1.300920070200322e-05
|
| 31 |
+
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O,1.6206169932443442e-19
|
| 32 |
+
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.0001357888155647
|
| 33 |
+
COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC,1.0307240841752656e-15
|
| 34 |
+
Oc1c(-c2ccsc2)nnc2nc3ccccc3n12,0.0027010104122012
|
| 35 |
+
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)c4ccccc4)c(O)ccc3nc2-1,1.2928747563150649e-08
|
| 36 |
+
Cc1ccc(C(=O)OCC(O)CNC(C)C)cc1,0.0092343948718448
|
| 37 |
+
N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)n2)cc1,1.0160405441659622e-20
|
| 38 |
+
CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1,3.2711296525554807e-06
|
| 39 |
+
CC(C)NC(=O)N(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1,2.7526461626049746e-21
|
| 40 |
+
O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(Cl)cc3c2O)cc1,2.14514340816248e-24
|
| 41 |
+
O=C(N[C@@H](Cc1cccs1)C(=O)O)c1ccccc1Br,0.0046036203912891
|
| 42 |
+
O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1,0.0009496587023751
|
| 43 |
+
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)CC1COc2cccc(OC)c2C1,9.103559238995032e-19
|
| 44 |
+
C/C=C(\NC(=O)CCCCC#N)C(=O)O,0.002697410821566
|
| 45 |
+
O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(C(F)(F)F)ccc12,3.0841044487161213e-17
|
| 46 |
+
COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1,2.8721350272922293e-07
|
| 47 |
+
CNC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,2.0048011014289944e-08
|
| 48 |
+
CN(C)S(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2,0.1066483671279567
|
| 49 |
+
O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1,2.1975026565290145e-05
|
| 50 |
+
N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1,4.196928447333048e-25
|
| 51 |
+
O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12,0.1437825057095761
|
| 52 |
+
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,2.663199768738274e-09
|
| 53 |
+
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,0.0
|
| 54 |
+
O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(OCc2nn[nH]n2)ccc1O,4.6329185560698535e-19
|
| 55 |
+
CCN(c1nc(C)cc(-c2c(C)cc(C)cc2C)n1)c1ccc(C(C)C)cc1Br,3.774680992919454e-49
|
| 56 |
+
C/C=C(\NC(=O)CCCC)C(=O)O,0.0035409890349583
|
| 57 |
+
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[N+](C)(C)C)c(O)ccc3nc2-1,7.9674333695087e-05
|
| 58 |
+
COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1,2.748205771100803e-06
|
| 59 |
+
Clc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1Cl,7.997762745595113e-55
|
| 60 |
+
CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1,1.2958542153764626e-13
|
| 61 |
+
O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,6.118073315931769e-06
|
| 62 |
+
CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1,9.780676623377398e-11
|
| 63 |
+
Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1,0.1311440339278323
|
| 64 |
+
CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1,0.0184592932193331
|
| 65 |
+
CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2,7.422512899254649e-12
|
| 66 |
+
COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1,2.810293684972196e-14
|
| 67 |
+
COc1ccc(/C=C/C(=O)c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1,1.4557603750818893e-17
|
| 68 |
+
COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1OC,0.0060129517066078
|
| 69 |
+
C/C=C(\NC(=O)C1CCC1)C(=O)O,0.0002383939927582
|
| 70 |
+
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C,1.0569270148779145e-13
|
| 71 |
+
CCCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O,6.860804430674713e-07
|
| 72 |
+
CCN(c1nc(C)cc(-c2cccnc2)n1)c1c(Br)cc(OC)cc1OC,1.1972474621506504e-12
|
| 73 |
+
COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,6.583514731592871e-05
|
| 74 |
+
CCCc1[nH]c2ccc(OC)cc2c1CCN(C)C,4.4246541162598336e-09
|
| 75 |
+
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Sc1ccc(Cl)cc1,0.0
|
| 76 |
+
O=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1,8.963165320932253e-18
|
| 77 |
+
CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1,8.196066513119973e-13
|
| 78 |
+
O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1,6.8574255288499715e-47
|
| 79 |
+
O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21,0.0002488059097297
|
| 80 |
+
CCCc1cc(=O)oc2c(C(=O)[C@H](C)[C@H](C)O)c(O)c3c(c12)OC(C)(C)C=C3,1.2627689891943886e-08
|
| 81 |
+
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O,9.131896991591392e-35
|
| 82 |
+
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1,3.5059424819989445e-10
|
| 83 |
+
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,5.80627500615717e-13
|
| 84 |
+
CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)c1,2.908537535836829e-15
|
| 85 |
+
O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](Oc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1,5.853211889539434e-54
|
| 86 |
+
C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1,1.3535367128736907e-11
|
| 87 |
+
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1,6.5973368345962186e-74
|
| 88 |
+
CCn1c(=O)c2nc(-c3ccc(N(C)C)cc3)[nH]c2n(CC)c1=O,0.1203345789708658
|
| 89 |
+
Nc1nc2ccc(Cl)cc2c2nc(C3CCCO3)nn12,0.0932925166158634
|
| 90 |
+
COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1,0.0003057032133766
|
| 91 |
+
O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCOCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl,2.193919868563908e-11
|
| 92 |
+
CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl,0.0
|
| 93 |
+
O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1,4.18888117267246e-08
|
| 94 |
+
COc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1,6.548092425119329e-07
|
| 95 |
+
CCCCC1=C(c2ccc(CCc3ccccc3)cc2)N2CCCN=C2c2ccccc21,1.944945767200176e-48
|
| 96 |
+
CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12,3.213301441221187e-07
|
| 97 |
+
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.0004971529236041
|
| 98 |
+
CN(C)CC(c1ccccc1)c1ccccc1,7.956866270425677e-16
|
| 99 |
+
CCN[C@H]1C[C@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,7.070595432450176e-05
|
| 100 |
+
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1,2.6507514828477064e-06
|
| 101 |
+
Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)CC2)c1N,3.3281003791071636e-17
|
| 102 |
+
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC(C)C)C2,9.74658091597642e-08
|
| 103 |
+
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1,0.0
|
| 104 |
+
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0
|
| 105 |
+
COc1cccc2c1C[C@H]1CCN[C@@H]1C2,1.874837724508681e-08
|
| 106 |
+
CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1,0.0030554645589012
|
| 107 |
+
Oc1cc2c(cc1CCCOc1ccc(F)cc1)OCC2,1.61788916354204e-07
|
| 108 |
+
N=C(N)c1ccc(N2CCN(c3ccc(C(=N)N)cc3)CC2)cc1,0.0009482960512078
|
| 109 |
+
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],2.423537926924784e-07
|
| 110 |
+
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CNC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,3.54120098164439e-38
|
| 111 |
+
Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,1.7196265560746635e-10
|
| 112 |
+
NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1,0.0965474604793098
|
| 113 |
+
CC(C)C/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O,6.047411286847355e-14
|
| 114 |
+
Nc1cc(C2=NOC(CNS(N)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,5.249122304495401e-50
|
| 115 |
+
COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C,9.979244756215578e-09
|
| 116 |
+
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0.0078157007147772
|
| 117 |
+
CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C,0.0
|
| 118 |
+
Cc1ccccc1C(=O)OCC(O)CNC(C)(C)C,0.0124278497707696
|
| 119 |
+
CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1,0.0139126605165842
|
| 120 |
+
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N3CCC[C@H]3C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0
|
| 121 |
+
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,0.0017696677380065
|
| 122 |
+
C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,1.1223298896467524e-09
|
| 123 |
+
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)OC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.0
|
| 124 |
+
CC(c1ccccc1)C(CS)C(=O)NCC(=O)O,0.0436772862657645
|
| 125 |
+
COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC,4.463252238406089e-08
|
| 126 |
+
CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c1ccc1c2OCO1,1.0096585648773359e-09
|
| 127 |
+
CC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)NC4CCCCC4)cc3C3=NCCCN23)cc1,2.5960752388319567e-35
|
| 128 |
+
C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,5.970933712358562e-11
|
| 129 |
+
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,6.030314217402093e-18
|
| 130 |
+
C=CCc1ccccc1OCC(O)CNC(C)C,0.0001345345920136
|
| 131 |
+
Nc1nc(N)c2c(Cl)c(N)ccc2n1,5.040171682331624e-06
|
| 132 |
+
O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1cccnc1,3.3171305948009643e-10
|
| 133 |
+
N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)c2)cc1,9.776854925350684e-17
|
| 134 |
+
CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-],1.154492057825148e-07
|
| 135 |
+
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0062767952890647
|
| 136 |
+
O=C(O)c1cc2c3cc(Cl)c(Cl)cc3nc(O)n2n1,0.0006993097138839
|
| 137 |
+
Oc1cc2c(cc1Sc1ccccn1)OCC2,1.3053664550797548e-05
|
| 138 |
+
O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccccc2)CC1,3.008439288732843e-11
|
| 139 |
+
Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1,1.878941781054037e-13
|
| 140 |
+
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0
|
| 141 |
+
Nc1nc(N)c2nc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,3.863189148657698e-40
|
| 142 |
+
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C,0.0
|
| 143 |
+
Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O,3.1836234342977615e-13
|
| 144 |
+
CCc1[nH]c(C(=O)OC)cc2c3ccccc3nc1-2,0.0007014391750585
|
| 145 |
+
NC(=O)c1cc(-c2ccc(Cl)cc2)nnc1Cl,0.0023156491361145
|
| 146 |
+
CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1,0.0
|
| 147 |
+
NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.0621185662857989
|
| 148 |
+
CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,3.916446294773873e-24
|
| 149 |
+
C/C=C(\NC(=O)CC(C)CCCC(C)C)C(=O)O,0.001319762891674
|
| 150 |
+
C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1,2.92660746477306e-10
|
| 151 |
+
CCCc1ccccc1N1CCNCC1,5.814951082228246e-10
|