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 |