zincid
stringlengths 8
16
| smiles
stringlengths 9
107
| dockscore
float64 -118.83
39.4
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
349
| clogp
float64 -5.12
4.16
| tpsa
float64 0
234
|
|---|---|---|---|---|---|---|---|
ZINC000452352980
|
Cc1ccc(C)c2c(C)c(C(=O)NC[C@H]3CCCN3CCCO)oc12
| -20.15 |
SCB-75049105
|
O=C(NC[C@H]1CCCN1)c1cc2ccccc2o1
| 344.209993 | 2.93466 | 65.71 |
ZINC000132000999
|
CN(C)[C@@H](CNC[C@@H]1CCCNC1)c1ccccc1
| -9.87 |
SCB-30066287
|
c1ccc(CCNC[C@@H]2CCCNC2)cc1
| 261.220498 | 1.8785 | 27.3 |
ZINC000428486932
|
CC(C)CN1CCN(Cc2ccc3c(c2)ncn3C)[C@H](C)C1=O
| -44.41 |
SCB-54330876
|
O=C1CN(Cc2ccc3[nH]cnc3c2)CCN1
| 314.210661 | 2.262 | 41.37 |
ZINC000428486933
|
CCc1ncc(CN2CCC(Cn3cncn3)CC2)s1
| -36.11 |
SCB-50804982
|
c1ncn(CC2CCN(Cc3cncs3)CC2)n1
| 291.151767 | 2.2092 | 46.84 |
ZINC000428486931
|
CC(C)CN1CCN(Cc2ccc3c(c2)ncn3C)[C@@H](C)C1=O
| -30.24 |
SCB-45011269
|
O=C1CN(Cc2ccc3[nH]cnc3c2)CCN1
| 314.210661 | 2.262 | 41.37 |
ZINC000452352988
|
COC(=O)c1cccc(C(=O)NC[C@H]2CCCN2CCCO)c1
| -20.42 |
SCB-82127785
|
O=C(NC[C@H]1CCCN1)c1ccccc1
| 320.173607 | 1.0498 | 78.87 |
ZINC000428486937
|
CNC(=O)[C@@H](NC(=O)N[C@@H]1CCCC[C@H]1c1ccccc1)C(C)C
| -30.78 |
SCB-10324316
|
c1ccc(C2CCCCC2)cc1
| 331.225977 | 2.7826 | 70.23 |
ZINC000360144772
|
CC(C)SCCNC(=O)[C@@H]1OCC[C@@H]1C(C)C
| -26.74 |
SCB-70813408
|
C1CCOC1
| 259.1606 | 2.3053 | 38.33 |
ZINC000364281689
|
CC1(C)CCC[C@H]1C(=O)N[C@H]1CCN(C(=O)c2cccnc2)C1
| -42.34 |
SCB-61719036
|
O=C(N[C@H]1CCN(C(=O)c2cccnc2)C1)C1CCCC1
| 315.194677 | 2.2386 | 62.3 |
ZINC000360144770
|
CC(C)SCCNC(=O)[C@@H]1OCC[C@H]1C(C)C
| -43.75 |
SCB-48809924
|
C1CCOC1
| 259.1606 | 2.3053 | 38.33 |
ZINC000360144771
|
CC(C)SCCNC(=O)[C@H]1OCC[C@H]1C(C)C
| -23 |
SCB-77811893
|
C1CCOC1
| 259.1606 | 2.3053 | 38.33 |
ZINC000179743429
|
CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)N[C@H](CO)CC(C)C
| -34.7 |
SCB-10187729
|
C1CSCN1
| 328.182064 | 1.7674 | 69.64 |
ZINC000360144777
|
CO[C@H](C)CCC(=O)NCCCN1CCCCC1=O
| -26.47 |
SCB-16029830
|
O=C1CCCCN1
| 270.194343 | 1.3203 | 58.64 |
ZINC000360144774
|
COCCN(CC(=O)OC)C(=O)CC[C@@H](C)OC
| -20.78 |
SCB-65649775
| null | 261.157623 | 0.4495 | 65.07 |
ZINC000360144775
|
CCOC1CC(CCNC(=O)C(=O)NC[C@@]2(C)CCCS2)C1
| -29.97 |
SCB-93362043
|
O=C(NCCC1CCC1)C(=O)NCC1CCCS1
| 328.182064 | 1.7097 | 67.43 |
ZINC000560624201
|
Cc1nnc(CNC(=O)c2cc[nH]c2C2CC2)s1
| -40.73 |
SCB-39298401
|
O=C(NCc1nncs1)c1cc[nH]c1C1CC1
| 262.088832 | 1.98202 | 70.67 |
ZINC000560624200
|
CC(C)c1noc(CCC(=O)N2[C@H]3CC[C@@H]2CN(C)CC3)n1
| -33.24 |
SCB-17423042
|
O=C(CCc1ncno1)N1[C@@H]2CCNC[C@H]1CC2
| 306.205576 | 1.8207 | 62.47 |
ZINC000505344002
|
CCc1[nH]ccc1C(=O)N1CCN(C(=O)N(CC)CC)CC1
| -35.44 |
SCB-11099488
|
O=C(c1cc[nH]c1)N1CCNCC1
| 306.205576 | 1.7967 | 59.65 |
ZINC000179743423
|
O=C(CN[C@H](CCCO)c1ccccc1)NCc1cccs1
| -31.47 |
SCB-98969045
|
O=C(CNCc1ccccc1)NCc1cccs1
| 318.140199 | 2.4677 | 61.36 |
ZINC000364281687
|
CC1(C)CCC[C@H]1C(=O)N[C@@H]1CCN(C(=O)c2cccnc2)C1
| -43.8 |
SCB-18572828
|
O=C(N[C@@H]1CCN(C(=O)c2cccnc2)C1)C1CCCC1
| 315.194677 | 2.2386 | 62.3 |
ZINC000471760709
|
CCn1cnnc1-c1ccccc1NC(=O)c1csc(O)n1
| -35.41 |
SCB-13601931
|
O=C(Nc1ccccc1-c1nnc[nH]1)c1cscn1
| 315.078996 | 2.3794 | 92.93 |
ZINC000237692548
|
O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)[C@H]1CCNC1
| -26.35 |
SCB-95804166
|
O=C(Nc1nc2ccccc2s1)[C@H]1CCNC1
| 345.075882 | 2.7854 | 63.25 |
ZINC000332881525
|
C[C@H]1CCCC[C@H]1OCCNC(=O)CN1CCOCC2(CCC2)C1
| -17.57 |
SCB-65867034
|
O=C(CN1CCOCC2(CCC2)C1)NCCOC1CCCCC1
| 338.256943 | 2.2004 | 50.8 |
ZINC000331202348
|
Cc1nc(C(=O)N(C)C)ccc1C(=O)N1CC[C@@H](C)C[C@@H]1C(=N)O
| -27.34 |
SCB-69196855
|
O=C(c1cccnc1)N1CCCCC1
| 332.184841 | 1.86779 | 97.59 |
ZINC000012787754
|
N#Cc1ccccc1S(=O)(=O)Nc1c(F)cccc1F
| -42.38 |
SCB-11066122
|
O=S(=O)(Nc1ccccc1)c1ccccc1
| 294.027455 | 2.63728 | 69.96 |
ZINC000012787753
|
C[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(F)cc1F
| -37.13 |
SCB-35089421
|
O=C(CNCc1ccccc1)N1CCC(c2ccccc2)=N1
| 343.149619 | 3.252 | 44.7 |
ZINC000329049434
|
Clc1cccc(-c2nnc(CN3CCOC[C@H]3[C@@H]3CCCO3)o2)c1
| -32.21 |
SCB-41143161
|
c1ccc(-c2nnc(CN3CCOC[C@H]3[C@@H]3CCCO3)o2)cc1
| 349.119319 | 2.7698 | 60.62 |
ZINC000329049435
|
Clc1cccc(-c2nnc(CN3CCOC[C@@H]3[C@H]3CCCO3)o2)c1
| -26.1 |
SCB-10423508
|
c1ccc(-c2nnc(CN3CCOC[C@@H]3[C@H]3CCCO3)o2)cc1
| 349.119319 | 2.7698 | 60.62 |
ZINC000329049436
|
Clc1cccc(-c2nnc(CN3CCOC[C@H]3[C@H]3CCCO3)o2)c1
| -27.87 |
SCB-10804057
|
c1ccc(-c2nnc(CN3CCOC[C@H]3[C@H]3CCCO3)o2)cc1
| 349.119319 | 2.7698 | 60.62 |
ZINC000329049437
|
Cc1nc(C)n(C2CN(C(=O)C3CCN(CC(F)F)CC3)C2)n1
| -29.33 |
SCB-25788996
|
O=C(C1CCNCC1)N1CC(n2cncn2)C1
| 327.187067 | 1.25534 | 54.26 |
ZINC000329049431
|
CCSc1nccnc1C(=O)N1CCC[C@@H](c2nc(O)n[nH]2)C1
| -59.78 |
SCB-36593301
|
O=C(c1cnccn1)N1CCC[C@@H](c2ncn[nH]2)C1
| 334.121195 | 1.4321 | 107.89 |
ZINC000329049432
|
CCSc1nccnc1C(=O)N1CCC[C@H](c2nc(O)n[nH]2)C1
| -56.84 |
SCB-35003501
|
O=C(c1cnccn1)N1CCC[C@H](c2ncn[nH]2)C1
| 334.121195 | 1.4321 | 107.89 |
ZINC000329049433
|
Clc1cccc(-c2nnc(CN3CCOC[C@@H]3[C@@H]3CCCO3)o2)c1
| -30.46 |
SCB-44800038
|
c1ccc(-c2nnc(CN3CCOC[C@@H]3[C@@H]3CCCO3)o2)cc1
| 349.119319 | 2.7698 | 60.62 |
ZINC000419137225
|
COC1CCC(CCNC(=O)C(=O)N2C[C@@H](C)[C@H](N)C2)CC1
| -24.02 |
SCB-62548851
|
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
| 311.220892 | 0.5035 | 84.66 |
ZINC000419137224
|
COC1CCC(CCNC(=O)C(=O)N2C[C@H](C)[C@@H](N)C2)CC1
| -23.22 |
SCB-35929639
|
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
| 311.220892 | 0.5035 | 84.66 |
ZINC000419137227
|
COC1CCC(CCNC(=O)C(=O)N2C[C@@H](C)[C@@H](N)C2)CC1
| -23.21 |
SCB-87292807
|
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
| 311.220892 | 0.5035 | 84.66 |
ZINC000419137226
|
COC1CCC(CCNC(=O)C(=O)N2C[C@@H](N)[C@@H](C)C2)CC1
| -26.17 |
SCB-43103413
|
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
| 311.220892 | 0.5035 | 84.66 |
ZINC000419137221
|
CC(C)=CCNC(=O)C(=O)N[C@@H]1CCC[C@H](N)C1
| -9.84 |
SCB-44397593
|
C1CCCCC1
| 253.179027 | 0.4549 | 84.22 |
ZINC000419137220
|
CC(C)=CCNC(=O)C(=O)N[C@H]1CCC[C@H](N)C1
| -10.02 |
SCB-10455953
|
C1CCCCC1
| 253.179027 | 0.4549 | 84.22 |
ZINC000350092802
|
CCCC1(C(=O)NCc2nccn2CC(C)C)CC1
| -32.28 |
SCB-72847884
|
O=C(NCc1ncc[nH]1)C1CC1
| 263.199762 | 2.7356 | 46.92 |
ZINC000350092805
|
Cc1ccccc1O[C@H](C)CNC(=O)[C@H]1CCCN1C(=O)NC(C)C
| -23.89 |
SCB-26816531
|
O=C(NCCOc1ccccc1)[C@H]1CCCN1
| 347.220892 | 2.46092 | 70.67 |
ZINC000337769124
|
COc1ccsc1[C@@H](C)NCc1ccccc1Cn1cncn1
| -20.55 |
SCB-61187120
|
c1csc(CNCc2ccccc2Cn2cncn2)c1
| 328.135782 | 3.2473 | 51.97 |
ZINC000337769125
|
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@@H]1c1ccsc1
| -35.37 |
SCB-67932429
|
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@@H]1c1ccsc1
| 301.080635 | 2.3938 | 46.61 |
ZINC000337769126
|
COC(C)(C)C[C@H](C)NC(=O)N[C@@H](C)C(=O)NCCF
| -21.51 |
SCB-36493928
| null | 291.19582 | 0.9634 | 79.46 |
ZINC000337769127
|
COc1cccc2c1OCC(C(=O)N[C@H]1CCC(=O)N[C@H]1C)=C2
| -22.58 |
SCB-12708320
|
O=C1CC[C@H](NC(=O)C2=Cc3ccccc3OC2)CN1
| 316.142307 | 1.2543 | 76.66 |
ZINC000337769120
|
Cn1c(C2CC2)nnc1N1CCC[C@H](C(=O)OC(C)(C)C)C1
| -32.18 |
SCB-48153815
|
C1CCN(c2nnc(C3CC3)[nH]2)CC1
| 306.205576 | 2.2506 | 60.25 |
ZINC000337769121
|
C=CCn1c(COCC)nnc1N1CCN(C(=O)C(C)C)CC1
| -36.17 |
SCB-99153028
|
c1nnc(N2CCNCC2)[nH]1
| 321.216475 | 1.3052 | 63.49 |
ZINC000337769122
|
O=S(=O)(C[C@H]1CCCO1)N1CCC[C@H]1c1ccsc1
| -30.15 |
SCB-72795802
|
O=S(=O)(C[C@H]1CCCO1)N1CCC[C@H]1c1ccsc1
| 301.080635 | 2.3938 | 46.61 |
ZINC000487081247
|
CCCN(CCC)S(=O)(=O)N1CCN(c2nnc(C)s2)CC1
| -38.41 |
SCB-17213406
|
c1nnc(N2CCNCC2)s1
| 347.144967 | 1.33532 | 69.64 |
ZINC000568794423
|
Cc1nc(C)c(CNC(=O)[C@H]2CSCN2C(=O)c2ccccc2)o1
| -35.61 |
SCB-10455157
|
O=C(NCc1cnco1)[C@H]1CSCN1C(=O)c1ccccc1
| 345.114712 | 2.12294 | 75.44 |
ZINC000337769128
|
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@H]1c1ccsc1
| -29.66 |
SCB-10313509
|
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@H]1c1ccsc1
| 301.080635 | 2.3938 | 46.61 |
ZINC000337769129
|
COc1ccsc1[C@H](C)NCc1ccccc1Cn1cncn1
| -16.51 |
SCB-38020861
|
c1csc(CNCc2ccccc2Cn2cncn2)c1
| 328.135782 | 3.2473 | 51.97 |
ZINC000342745417
|
Cc1ccc(C(=O)C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cc1
| -33.61 |
SCB-46508403
|
O=C(N[C@@H]1CCCN(c2ccccc2)C1)C(=O)c1ccccc1
| 340.158706 | 3.10202 | 49.41 |
ZINC000334858089
|
COC1CCN(C(=O)N[C@@H]2COc3ccc(F)cc32)CC1
| -39.42 |
SCB-84613305
|
O=C(N[C@@H]1COc2ccccc21)N1CCCCC1
| 294.137971 | 2.0796 | 50.8 |
ZINC000334858088
|
CC(=O)NCC(=O)N1CCOC[C@H]1c1ccccc1
| -31.35 |
SCB-10324432
|
c1ccc([C@@H]2COCCN2)cc1
| 262.131742 | 0.7226 | 58.64 |
ZINC000334858081
|
C[C@@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@H]1O
| -29.58 |
SCB-83168845
|
O=C(NCCc1ccccc1)N1CCCCC1
| 287.163377 | 1.51308 | 76.36 |
ZINC000334858080
|
C[C@@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@@H]1O
| -31.02 |
SCB-48078615
|
O=C(NCCc1ccccc1)N1CCCCC1
| 287.163377 | 1.51308 | 76.36 |
ZINC000334858083
|
C[C@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@@H]1O
| -28.01 |
SCB-96356777
|
O=C(NCCc1ccccc1)N1CCCCC1
| 287.163377 | 1.51308 | 76.36 |
ZINC000334858082
|
C[C@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@H]1O
| -31.18 |
SCB-10788813
|
O=C(NCCc1ccccc1)N1CCCCC1
| 287.163377 | 1.51308 | 76.36 |
ZINC000334858085
|
O=C(Cn1ncc2ccccc21)N[C@@H]1C=CCCC1
| -35.08 |
SCB-18843074
|
O=C(Cn1ncc2ccccc21)N[C@@H]1C=CCCC1
| 255.137162 | 2.2612 | 46.92 |
ZINC000334858087
|
CC(=O)NCC(=O)N1CCOC[C@@H]1c1ccccc1
| -27.29 |
SCB-10640204
|
c1ccc([C@H]2COCCN2)cc1
| 262.131742 | 0.7226 | 58.64 |
ZINC000334858086
|
O=C(Cn1ncc2ccccc21)N[C@H]1C=CCCC1
| -33.91 |
SCB-80258290
|
O=C(Cn1ncc2ccccc21)N[C@H]1C=CCCC1
| 255.137162 | 2.2612 | 46.92 |
ZINC000170726608
|
CC(=O)N[C@H](C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
| -36.81 |
SCB-40149220
|
c1ccc(-c2ncon2)cc1
| 342.093975 | 2.2185 | 97.12 |
ZINC000103116727
|
CN(C)Cc1ccc(C(=O)N(C)CCN2CCCC2)cc1
| -5.51 |
SCB-31399816
|
O=C(NCCN1CCCC1)c1ccccc1
| 289.215412 | 1.916 | 26.79 |
ZINC000170726604
|
CC(=O)N[C@@H](C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
| -40.85 |
SCB-31631455
|
c1ccc(-c2ncon2)cc1
| 342.093975 | 2.2185 | 97.12 |
ZINC000280967009
|
O=C(NC[C@H]1CCCN1C1CCCCC1)c1cccc[n+]1[O-]
| -6.1 |
SCB-35250158
|
O=C(NC[C@H]1CCCN1C1CCCCC1)c1cccc[nH+]1
| 303.194677 | 1.8469 | 59.28 |
ZINC000487326945
|
CCOc1ccc(CN=c2ccn(Cc3ccncc3)[nH]2)cc1F
| -36.3 |
SCB-84792216
|
c1ccc(CN=c2ccn(Cc3ccncc3)[nH]2)cc1
| 326.154289 | 2.8982 | 55.2 |
ZINC000175452805
|
COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)C1CC1
| -24.35 |
SCB-95374948
|
O=C(CCNS(=O)(=O)C1CC1)Nc1ccccc1
| 332.059756 | 1.759 | 84.5 |
ZINC000581532688
|
CC1CCC(N2C[C@@H](C(=O)NCc3cnc(C4CC4)o3)CC2=O)CC1
| -31.46 |
SCB-74671463
|
O=C(NCc1cnc(C2CC2)o1)[C@H]1CC(=O)N(C2CCCCC2)C1
| 345.205242 | 2.5954 | 75.44 |
ZINC000581532689
|
CC1CCC(N2C[C@H](C(=O)NCc3cnc(C4CC4)o3)CC2=O)CC1
| -42.98 |
SCB-73040698
|
O=C(NCc1cnc(C2CC2)o1)[C@@H]1CC(=O)N(C2CCCCC2)C1
| 345.205242 | 2.5954 | 75.44 |
ZINC000175452809
|
Cc1nnc(CC(=O)N2CCS[C@@H]3CCCC[C@H]32)o1
| -34.06 |
SCB-10048255
|
O=C(Cc1nnco1)N1CCS[C@@H]2CCCC[C@H]21
| 281.119798 | 1.80712 | 59.23 |
ZINC000342089778
|
C[C@@H]1CCC[C@@H]1C(=O)NCCCN(C)Cc1ccccc1
| -20.95 |
SCB-58736984
|
O=C(NCCCNCc1ccccc1)C1CCCC1
| 288.220164 | 3.0609 | 32.34 |
ZINC000352715182
|
CCOC(=O)C1(C(=O)NCCOc2ccc3c(c2)OCO3)CCC1
| -45.61 |
SCB-66025017
|
O=C(NCCOc1ccc2c(c1)OCO2)C1CCC1
| 335.136887 | 1.6437 | 83.09 |
ZINC000352715183
|
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21
| -11.39 |
SCB-29226507
|
c1ccc([C@H]2CN[C@@H]3CCOC[C@@H]23)cc1
| 316.215078 | 2.3577 | 32.78 |
ZINC000352715180
|
CO[C@@H]1CCOc2c(NCC3(C)COC3)cccc21
| -31.74 |
SCB-23925234
|
c1cc2c(c(NCC3COC3)c1)OCCC2
| 263.152144 | 2.605 | 39.72 |
ZINC000352715181
|
CO[C@H]1CCOc2c(NCC3(C)COC3)cccc21
| -22.2 |
SCB-10237299
|
c1cc2c(c(NCC3COC3)c1)OCCC2
| 263.152144 | 2.605 | 39.72 |
ZINC000352715186
|
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21
| -13.65 |
SCB-11118637
|
c1ccc([C@H]2CN[C@H]3CCOC[C@H]32)cc1
| 316.215078 | 2.3577 | 32.78 |
ZINC000283801859
|
COc1cccc([C@@H]2C[C@H](O)CN2C(=O)N[C@@H]2CCO[C@@H](C)C2)c1
| -25.36 |
SCB-71735457
|
O=C(NC1CCOCC1)N1CCC[C@H]1c1ccccc1
| 334.189257 | 2.08 | 71.03 |
ZINC000352715184
|
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21
| -13.3 |
SCB-18397856
|
c1ccc([C@H]2CN[C@H]3CCOC[C@@H]32)cc1
| 316.215078 | 2.3577 | 32.78 |
ZINC000352715185
|
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21
| -12.92 |
SCB-17822221
|
c1ccc([C@H]2CN[C@@H]3CCOC[C@H]23)cc1
| 316.215078 | 2.3577 | 32.78 |
ZINC000352715188
|
Cc1nccc(CN2C[C@H](c3ccccc3)[C@@H]3COCC[C@H]32)n1
| -14.31 |
SCB-59865445
|
c1ccc([C@H]2CN(Cc3ccncn3)[C@@H]3CCOC[C@@H]23)cc1
| 309.184112 | 2.78952 | 38.25 |
ZINC000352715189
|
Cc1nccc(CN2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)n1
| -17.48 |
SCB-70624783
|
c1ccc([C@H]2CN(Cc3ccncn3)[C@@H]3CCOC[C@H]23)cc1
| 309.184112 | 2.78952 | 38.25 |
ZINC000456775021
|
COCC(=O)N(C)CC(=O)Nc1ccc(CCC(C)C)cn1
| -29.84 |
SCB-60038731
|
c1ccncc1
| 307.189592 | 1.7135 | 71.53 |
ZINC000456775025
|
COC[C@@]1(CO)CCN(C(=O)[C@@H](C)OCCc2ccccc2)C1
| -29.58 |
SCB-49997870
|
O=C(COCCc1ccccc1)N1CCCC1
| 321.194008 | 1.4916 | 59 |
ZINC000456775026
|
COC[C@@]1(CO)CCN(C(=O)[C@H](C)OCCc2ccccc2)C1
| -30.55 |
SCB-77643781
|
O=C(COCCc1ccccc1)N1CCCC1
| 321.194008 | 1.4916 | 59 |
ZINC000156357206
|
C#CCOc1ccc([C@H](C)NCCCn2nc(C)cc2C)cc1
| -16.11 |
SCB-45927424
|
c1ccc(CNCCCn2cccn2)cc1
| 311.199762 | 3.25284 | 39.08 |
ZINC000156357209
|
O=C(Nc1ccnn1C[C@H]1CCOC1)[C@H]1CCCNC1
| -25.37 |
SCB-23460037
|
O=C(Nc1ccnn1C[C@H]1CCOC1)[C@H]1CCCNC1
| 278.174276 | 0.8577 | 68.18 |
ZINC000456775029
|
COC[C@@]1(CO)CCN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])C1
| -43.96 |
SCB-61114470
|
O=C(CNc1ccccc1)N1CCCC1
| 337.163771 | 0.8884 | 96.15 |
ZINC000574327099
|
O=C(O)c1ccc(C(=O)N2CC[C@@H]3OCC[C@@H]3C2)cn1
| -65.21 |
SCB-48179647
|
O=C(c1cccnc1)N1CC[C@@H]2OCC[C@@H]2C1
| 276.111007 | 1.0308 | 79.73 |
ZINC000574327098
|
COCC[C@H](COC)NC(=O)Cc1nnc(O)c2ccccc12
| -25.05 |
SCB-46670399
|
c1ccc2cnncc2c1
| 319.153206 | 1.0456 | 93.57 |
ZINC000342089776
|
C[C@H]1CCC[C@@H]1C(=O)NCCCN(C)Cc1ccccc1
| -19.71 |
SCB-32903202
|
O=C(NCCCNCc1ccccc1)C1CCCC1
| 288.220164 | 3.0609 | 32.34 |
ZINC000574327091
|
N#Cc1cccc(S(=O)(=O)NCC(=O)N[C@H]2CC[C@@H](F)C2)c1
| -39.9 |
SCB-90310320
|
O=C(CNS(=O)(=O)c1ccccc1)NC1CCCC1
| 325.089641 | 0.84338 | 99.06 |
ZINC000574327090
|
COCCN(C[C@@H]1CC=CCC1)c1nc(C(=O)O)co1
| -62.9 |
SCB-61229649
|
C1=CC[C@@H](CNc2ncco2)CC1
| 280.142307 | 2.1819 | 75.8 |
ZINC000574327095
|
COCCN(C[C@H]1CC=CCC1)c1nc(C(=O)O)co1
| -61.61 |
SCB-80833261
|
C1=CC[C@H](CNc2ncco2)CC1
| 280.142307 | 2.1819 | 75.8 |
ZINC000267853074
|
Cc1cccc(OC[C@@H](O)CNC(=O)NCC2(C)CCOCC2)c1
| -30.11 |
SCB-10307590
|
O=C(NCCCOc1ccccc1)NCC1CCOCC1
| 336.204907 | 1.85062 | 79.82 |
ZINC000267853076
|
Cc1cccc(OC[C@H](O)CNC(=O)NCC2(C)CCOCC2)c1
| -36.53 |
SCB-24723952
|
O=C(NCCCOc1ccccc1)NCC1CCOCC1
| 336.204907 | 1.85062 | 79.82 |
ZINC000372587052
|
Cc1ccc(CNC[C@@H]2CCCn3ccnc32)cc1
| -16.49 |
SCB-83407903
|
c1ccc(CNC[C@@H]2CCCn3ccnc32)cc1
| 255.173548 | 2.85872 | 29.85 |
ZINC000348239339
|
COc1ncc(NC(=O)N(C)[C@@H](C)c2cnn(C)c2)cc1C(N)=O
| -39.17 |
SCB-82225141
|
O=C(NCc1cn[nH]c1)Nc1cccnc1
| 332.159689 | 1.1475 | 115.37 |
ZINC000348239338
|
COc1ncc(NC(=O)N(C)[C@H](C)c2cnn(C)c2)cc1C(N)=O
| -31.09 |
SCB-51229373
|
O=C(NCc1cn[nH]c1)Nc1cccnc1
| 332.159689 | 1.1475 | 115.37 |
ZINC000267853073
|
O=[N+]([O-])c1cc2c(c(CN(CCO)CCO)c1)OCOC2
| -31.71 |
SCB-45452764
|
c1ccc2c(c1)COCO2
| 298.116486 | 0.2479 | 105.3 |
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