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zincid
stringlengths 16
16
| smiles
stringlengths 9
103
| dockscore
float64 -75.5
443
| hac
float64 5
25
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
375
| clogp
float64 -5.5
8.95
| tpsa
float64 0
233
|
|---|---|---|---|---|---|---|---|---|
ZINC000000002163 | C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1 | 22.4 | 21 | SCB-28610327 | O=S(=O)(c1ccccc1)N1CCCCC1 | 331.064507 | 2.7048 | 74.68 |
ZINC000000002174 | COc1c2occc2c(OC)c2c(=O)cc(CSC)oc12 | -29.11 | 21 | SCB-71361428 | O=c1ccoc2cc3occc3cc12 | 306.056195 | 3.4194 | 61.81 |
ZINC000000002176 | CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 | -14.19 | 21 | SCB-36999320 | c1nsnc1N1CCOCC1 | 316.156912 | 0.5025 | 79.74 |
ZINC000000002179 | O=C(O)Cc1ccc2c(c1)SCc1ccccc1C2=O | 25.42 | 20 | SCB-10266562 | O=C1c2ccccc2CSc2ccccc21 | 284.050715 | 3.1504 | 54.37 |
ZINC000000002191 | Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 | -8.87 | 19 | SCB-57188158 | O=C(c1ccccc1)c1ccc[nH]1 | 257.105193 | 2.19162 | 59.3 |
ZINC000000002194 | Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCCC2)cc1 | 8.9 | 19 | SCB-28744334 | O=S(=O)(N=CNC1CCCC1)c1ccccc1 | 282.103813 | 2.12992 | 78.76 |
ZINC000000002196 | Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCC2)cc1 | 6.43 | 18 | SCB-73800678 | O=S(=O)(N=CN1CCCC1)c1ccccc1 | 268.088163 | 1.69352 | 69.97 |
ZINC000000002199 | Cc1ccc(S(=O)(=O)/N=C(\O)N[C@@H](C)Cc2ccccc2)cc1 | -32.21 | 23 | SCB-21450707 | O=S(=O)(N=CNCCc1ccccc1)c1ccccc1 | 332.119464 | 2.81852 | 78.76 |
ZINC000000002214 | O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl | -27.6 | 14 | SCB-19514484 | c1ccccc1 | 252.946411 | 2.7009 | 49.33 |
ZINC000000002216 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | -30.83 | 17 | SCB-71564820 | c1ccc(Oc2ccccc2)cc1 | 287.951163 | 5.1447 | 29.46 |
ZINC000000002219 | O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F | -24.45 | 20 | SCB-32923346 | O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1 | 296.062006 | -0.8039 | 104.55 |
ZINC000000002225 | COc1cc(C(=O)NCc2ccc(C)nc2N)cc(OC)c1OC | -40.45 | 24 | SCB-74591522 | O=C(NCc1cccnc1)c1ccccc1 | 331.153206 | 1.92802 | 95.7 |
ZINC000000002231 | Cc1cc(C)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1 | -8.67 | 20 | SCB-76155307 | O=C(OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1 | 273.172879 | 3.08544 | 29.54 |
ZINC000000002243 | Oc1c(Br)cc(Cl)c2cccnc12 | -25.81 | 13 | SCB-39689724 | c1ccc2ncccc2c1 | 256.924304 | 3.3563 | 33.12 |
ZINC000000002261 | CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 | -28.04 | 19 | SCB-10386451 | c1ccc(-c2cn3ccccc3n2)cc1 | 272.061949 | 2.4048 | 51.44 |
ZINC000000002263 | Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2 | -23.15 | 19 | SCB-54927314 | c1ccc(C2=NCCNc3[nH]ncc32)cc1 | 274.098524 | 2.64482 | 42.21 |
ZINC000000002269 | CCc1cccc2cc([C@@H](O)CNC(C)(C)C)oc12 | -37.53 | 19 | SCB-76049297 | c1ccc2occc2c1 | 261.172879 | 3.4167 | 45.4 |
ZINC000000002272 | C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | -13.46 | 19 | SCB-48340917 | O=C(c1ccccc1)c1ccccc1 | 254.094294 | 3.1057 | 54.37 |
ZINC000000002275 | CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1CNCCO1 | -28.07 | 23 | SCB-10584330 | c1ccc(O[C@H](c2ccccc2)[C@@H]2CNCCO2)cc1 | 313.167794 | 3.1938 | 39.72 |
ZINC000000002276 | Cc1ccc(Cl)c(OC[C@H](O)CNC(C)(C)C)c1 | -41.15 | 18 | SCB-10313448 | c1ccccc1 | 271.133907 | 2.77622 | 41.49 |
ZINC000000002277 | Cc1ncc2c(c1O)CO[C@@H]2c1ccc(Cl)cc1 | -28.72 | 18 | SCB-15825767 | c1ccc([C@H]2OCc3ccncc32)cc1 | 261.055656 | 3.36862 | 42.35 |
ZINC000000002279 | O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O | -7.33 | 19 | SCB-66902895 | O=C(c1ccccc1)c1ccc2n1CCC2 | 255.089543 | 2.291 | 59.3 |
ZINC000000002282 | C[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1 | -8.17 | 18 | SCB-10607604 | O=C(c1ccccc1)c1cccs1 | 260.050715 | 3.1672 | 54.37 |
ZINC000000002284 | CCOc1ccccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1 | -27.61 | 23 | SCB-40784523 | c1ccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)cc1 | 313.167794 | 3.1938 | 39.72 |
ZINC000000002303 | Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1 | -34.37 | 24 | SCB-10977717 | c1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1 | 324.175025 | 3.3876 | 41.88 |
ZINC000000002322 | CC(C)NC[C@@H](O)COc1ccccc1-n1cccc1 | -41.68 | 20 | SCB-66491865 | c1ccc(-n2cccc2)cc1 | 274.168128 | 2.215 | 46.42 |
ZINC000000002384 | COc1ccc(-c2nc(C(=O)Nc3nnn[nH]3)cs2)cc1 | -37.93 | 21 | SCB-81843553 | O=C(Nc1nnn[nH]1)c1csc(-c2ccccc2)n1 | 302.058595 | 1.5841 | 105.68 |
ZINC000000002486 | NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | -23.05 | 20 | SCB-80206715 | O=C1NC(=O)[C@]2(CCOc3ccccc32)N1 | 279.065534 | -0.5032 | 110.52 |
ZINC000000002617 | CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 | -25.35 | 20 | SCB-71227239 | c1ncc2ncn([C@@H]3CCCO3)c2n1 | 281.112404 | -1.3259 | 128.54 |
ZINC000000002645 | Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | -32.68 | 16 | SCB-87191433 | c1ccc(-c2ncncn2)cc1 | 255.007851 | 2.0098 | 90.71 |
ZINC000000002675 | Cc1nc2c(OCc3ccccc3)cccn2c1CC#N | -33.95 | 21 | SCB-92765608 | c1ccc(COc2cccn3ccnc23)cc1 | 277.121512 | 3.2878 | 50.32 |
ZINC000000002772 | Cc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1 | -25.84 | 19 | SCB-98411093 | c1ccc([C@H]2COc3ccccc3C2)cc1 | 256.109944 | 3.12492 | 49.69 |
ZINC000000002773 | COc1ccc([C@H]2COc3cc4c(cc3C2)OCO4)cc1 | -29.88 | 21 | SCB-95229434 | c1ccc([C@H]2COc3cc4c(cc3C2)OCO4)cc1 | 284.104859 | 3.1426 | 36.92 |
ZINC000000002824 | Oc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1 | -29.84 | 19 | SCB-48266977 | c1ccc([C@H]2COc3ccccc3C2)cc1 | 258.089209 | 2.5221 | 69.92 |
ZINC000000002825 | COc1cc2c(cc1OC)CN(Cc1ccccc1N)CC2 | -40.14 | 22 | SCB-96700077 | c1ccc(CN2CCc3ccccc3C2)cc1 | 298.168128 | 2.8443 | 47.72 |
ZINC000000002857 | N#Cc1ccc(Nc2ncnc3c2CC[C@@H]3O)cc1 | -34.64 | 19 | SCB-51589456 | c1ccc(Nc2ncnc3c2CCC3)cc1 | 252.101111 | 2.07148 | 81.83 |
ZINC000000002932 | C[C@H](c1cccc(C(=O)c2ccccc2)c1)c1nc(N(C)C)no1 | -31.2 | 24 | SCB-11210730 | O=C(c1ccccc1)c1cccc(Cc2ncno2)c1 | 321.147727 | 3.5184 | 59.23 |
ZINC000000002966 | CCOC(=O)n1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2 | -19.92 | 21 | SCB-83629713 | c1n[nH]c2c1CNC2 | 296.148455 | 1.7206 | 99.68 |
ZINC000000003014 | O=C(COc1ccccc1O)Nc1cc(Cl)ccc1O | -33.26 | 20 | SCB-87311629 | O=C(COc1ccccc1)Nc1ccccc1 | 293.045486 | 2.7687 | 78.79 |
ZINC000000003016 | CC[C@H](NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C(N)=O | -29.31 | 25 | SCB-11101636 | O=C(c1ccccc1)c1ccccc1 | 338.163043 | 2.4012 | 89.26 |
ZINC000000003173 | N#Cc1ccc(N2CCOCC2)cc1C(F)(F)F | -25.49 | 18 | SCB-89146946 | c1ccc(N2CCOCC2)cc1 | 256.082348 | 2.41368 | 36.26 |
ZINC000000003174 | N#Cc1ccc(N2CCC(O)CC2)cc1C(F)(F)F | -25.79 | 19 | SCB-70656212 | c1ccc(N2CCCCC2)cc1 | 270.097998 | 2.53818 | 47.26 |
ZINC000000003175 | CCOC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 | -28.07 | 21 | SCB-10298952 | c1ccc(N2CCCCC2)cc1 | 298.129298 | 3.58238 | 36.26 |
ZINC000000003212 | CCOc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 | -25.02 | 24 | SCB-28225284 | O=C(c1cccs1)N1CCN(c2ncccn2)CC1 | 343.110296 | 1.77088 | 82.35 |
ZINC000000003233 | C[C@H](N)CN1CCc2ccc(Br)cc21 | -31.61 | 14 | SCB-45560112 | c1ccc2c(c1)CCN2 | 254.041861 | 2.1588 | 29.26 |
ZINC000000003248 | C/C(=N\NC(N)=S)c1ccc(Cl)c(Cl)c1 | -30.57 | 15 | SCB-62164642 | c1ccccc1 | 260.989424 | 2.5506 | 50.41 |
ZINC000000003314 | c1ccc(COc2ccnc(N3CCNCC3)n2)cc1 | -38.01 | 20 | SCB-28589647 | c1ccc(COc2ccnc(N3CCNCC3)n2)cc1 | 270.148061 | 1.4652 | 50.28 |
ZINC000000003381 | O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl | -35.96 | 19 | SCB-28081816 | O=C(Nc1ccncc1)c1ccccc1 | 277.025419 | 2.8955 | 85.13 |
ZINC000000003450 | Fc1ccc(-c2nc(-c3cccnc3)cs2)cc1 | -31.18 | 18 | SCB-84742178 | c1ccc(-c2nc(-c3cccnc3)cs2)cc1 | 256.047048 | 4.0112 | 25.78 |
ZINC000000003451 | COc1cccc(-c2csc(-c3cccnc3)n2)c1 | -27.68 | 19 | SCB-30514029 | c1ccc(-c2csc(-c3cccnc3)n2)cc1 | 268.067034 | 3.8807 | 35.01 |
ZINC000000003542 | O=C(c1ccc(=O)[nH]c1)N(Cc1ccccc1)Cc1ccccc1 | -26.65 | 24 | SCB-31128929 | O=C(c1ccc(=O)[nH]c1)N(Cc1ccccc1)Cc1ccccc1 | 318.136828 | 3.2175 | 53.17 |
ZINC000000003560 | O=C(N[C@@H]1CCc2ccccc2C1)c1ccncc1 | -31.36 | 19 | SCB-11465577 | O=C(N[C@@H]1CCc2ccccc2C1)c1ccncc1 | 252.126263 | 2.3689 | 41.99 |
ZINC000000003575 | OCn1nc(Nc2ccccc2)n(-c2ccccc2)c1=S | -39.95 | 21 | SCB-29741698 | S=c1[nH]nc(Nc2ccccc2)n1-c1ccccc1 | 298.088832 | 3.09669 | 55.01 |
ZINC000000003723 | C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl | -37.99 | 17 | SCB-39953775 | c1ccc(NC2=NCCN2)cc1 | 269.048653 | 2.945 | 27.63 |
ZINC000000003724 | O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12 | -27.4 | 21 | SCB-69026802 | O=C1NC(=O)C2(N1)c1ccccc1-c1ccccc12 | 286.055384 | 2.0282 | 58.2 |
ZINC000000003732 | COc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1OC | -26.03 | 22 | SCB-57704970 | c1ccc([C@H]2COc3ccccc3C2)cc1 | 302.115424 | 2.8337 | 68.15 |
ZINC000000003803 | CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 | -36 | 20 | SCB-11235314 | O=C(Nc1ccccc1)c1ccccc1 | 269.116427 | 2.4795 | 84.22 |
ZINC000000003824 | CCc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 | -3.73 | 22 | SCB-39809292 | O=C(NCCc1ccccc1)c1ccccc1 | 297.136493 | 2.6747 | 66.4 |
ZINC000000003834 | CC(C)N[C@@H](C)Cc1ccc(I)cc1 | -48.94 | 14 | SCB-23405031 | c1ccccc1 | 303.048398 | 3.2202 | 12.03 |
ZINC000000003837 | Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | -22.95 | 19 | SCB-64304796 | O=c1[nH]c(=O)c2c(ncn2CC2OCCO2)[nH]1 | 266.101505 | -1.1934 | 80.28 |
ZINC000000003850 | NC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1 | -29.94 | 20 | SCB-98532039 | c1ccc(Cc2ccccc2)cc1 | 293.068591 | 3.2727 | 43.09 |
ZINC000000003868 | COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl | -13.88 | 16 | SCB-79476598 | c1ccncc1 | 322.884117 | 4.2323 | 31.35 |
ZINC000000003876 | Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | -19.18 | 23 | SCB-10213451 | c1ccc(-c2cn3ccccc3n2)cc1 | 307.168462 | 3.24884 | 37.61 |
ZINC000000003877 | COc1ccccc1O[C@]1(C)OC(=O)c2ccccc2O1 | -28.73 | 21 | SCB-16548390 | O=C1OC(Oc2ccccc2)Oc2ccccc21 | 286.084124 | 2.9971 | 53.99 |
ZINC000000003880 | CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 | -31.93 | 23 | SCB-93953264 | c1ccc(Oc2ccccc2)cc1 | 341.053335 | 3.3312 | 72.47 |
ZINC000000003933 | N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | -16.73 | 25 | SCB-73957681 | O=c1ccn(C2CC2)c2cc(N3CCCC3)ccc12 | 349.123798 | 1.8502 | 88.56 |
ZINC000000003941 | CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12 | -36.95 | 22 | SCB-15013775 | c1ccc(Cc2cc3ccccc3[nH]2)cc1 | 292.157563 | 3.4373 | 44.89 |
ZINC000000003942 | Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O | -26.92 | 22 | SCB-59938798 | O=C(Cn1cnc2[nH]c(=O)[nH]c(=O)c21)N1CCOCC1 | 307.128054 | -1.7075 | 91.36 |
ZINC000000003945 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O | -22.72 | 22 | SCB-91186044 | O=C1NCc2cncn2-c2ccsc21 | 319.099062 | 2.4747 | 64.43 |
ZINC000000003949 | CCn1c(SCc2ccccn2)nc2ccccc2c1=O | -32.31 | 21 | SCB-25845659 | O=c1[nH]c(SCc2ccccn2)nc2ccccc12 | 297.093583 | 3.1037 | 47.78 |
ZINC000000003955 | CC[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | -5.82 | 22 | SCB-54502217 | O=C1c2ccccc2CN1c1ccccc1 | 295.120843 | 3.4252 | 57.61 |
ZINC000000003963 | Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1F | -23.27 | 18 | SCB-52854021 | c1ncc2ncn([C@@H]3CCCO3)c2n1 | 253.097503 | 0.0264 | 99.08 |
ZINC000000003968 | COc1cc(C)c(Oc2cc(C)cc(O)c2O)c(O)c1 | -20.69 | 20 | SCB-92831021 | c1ccc(Oc2ccccc2)cc1 | 276.099774 | 3.22114 | 79.15 |
ZINC000000003975 | CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC | -21.44 | 20 | SCB-21655026 | c1c[nH]cn1 | 302.104876 | 0.854 | 94.48 |
ZINC000000003978 | C[C@H]1CC(=O)NN=C1/C=C/c1ccc(-n2ccnc2)cc1 | -31.53 | 21 | SCB-28932711 | O=C1CCC(/C=C/c2ccc(-n3ccnc3)cc2)=NN1 | 280.132411 | 2.3975 | 59.28 |
ZINC000000003986 | CCOC(=O)CC(=O)N1CCS[C@H]1COc1ccccc1OC | -22.87 | 23 | SCB-48808352 | c1ccc(OC[C@H]2NCCS2)cc1 | 339.114044 | 1.9287 | 65.07 |
ZINC000000004009 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | -30.21 | 22 | SCB-98395332 | c1ccc(C(Cn2cncn2)Cn2cncn2)cc1 | 306.104065 | 0.7358 | 81.65 |
ZINC000000004076 | CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | -20.09 | 23 | SCB-84027609 | c1ccc2c(C3CCNCC3)c[nH]c2c1 | 335.166748 | 2.0688 | 65.2 |
ZINC000000004088 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)[C@H](C)N2 | -32.38 | 24 | SCB-83429995 | c1ccc(C2=Nc3cnccc3NC2)cc1 | 325.153875 | 3.167 | 101.63 |
ZINC000000004132 | CN1C(=O)COc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21 | -30.53 | 24 | SCB-14660558 | O=C1COc2c(cccc2C(=O)N[C@H]2CN3CCC2CC3)N1 | 349.119319 | 1.5192 | 61.88 |
ZINC000000004153 | C[C@](Cc1ccccc1)(NC(=O)CN)c1ccccc1 | -37.03 | 20 | SCB-19954423 | c1ccc(CCc2ccccc2)cc1 | 268.157563 | 2.2194 | 55.12 |
ZINC000000004154 | NCC(=O)N[C@H](Cc1ccccc1)c1ccccc1 | -48.34 | 19 | SCB-51896217 | c1ccc(CCc2ccccc2)cc1 | 254.141913 | 2.0453 | 55.12 |
ZINC000000004164 | O=C(NCCc1c[nH]c2ccccc12)c1cccnc1 | -35.59 | 20 | SCB-41606820 | O=C(NCCc1c[nH]c2ccccc12)c1cccnc1 | 265.121512 | 2.5354 | 57.78 |
ZINC000000004227 | CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21 | -21.77 | 22 | SCB-95336284 | c1ccc2c(c1)Nc1ccccc1S2 | 312.16602 | 5.0196 | 6.48 |
ZINC000000004235 | C#Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O | -24.7 | 18 | SCB-92099219 | O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1 | 252.074621 | -1.8414 | 104.55 |
ZINC000000004250 | O=C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | -37.45 | 24 | SCB-11550589 | O=C(c1cccnc1)N1CCN(c2ccccc2)CC1 | 335.124547 | 3.0628 | 36.44 |
ZINC000000004264 | CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3 | -21.33 | 22 | SCB-19040456 | C1=NN=C(c2ccccc2)c2cc3c(cc2C1)OCO3 | 293.116427 | 2.7669 | 69.2 |
ZINC000000004265 | CN1CCC[C@H](C(=O)N2c3ccccc3NC(=O)c3cccnc32)C1 | -19.83 | 25 | SCB-50909675 | O=C1Nc2ccccc2N(C(=O)[C@H]2CCCNC2)c2ncccc21 | 336.158626 | 2.6538 | 65.54 |
ZINC000000004287 | CC(=O)Nc1ccc(OC(=O)[C@H]2CCC(=O)N2)cc1 | -28.06 | 19 | SCB-45438484 | O=C1CC[C@H](C(=O)Oc2ccccc2)N1 | 262.095357 | 0.829 | 84.5 |
ZINC000000004319 | C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 | -63.38 | 24 | SCB-11591179 | c1ccc(CCCNCCc2ccccc2)cc1 | 328.178693 | 2.1354 | 95.58 |
ZINC000000004337 | CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O | 28 | 20 | SCB-10483276 | c1ccc2c(c1)CCCO2 | 276.111007 | 1.36898 | 93.79 |
ZINC000000004354 | Cc1cc2c(OC[C@H](O)CNC(C)C)cccc2[nH]1 | -54.79 | 19 | SCB-30102777 | c1ccc2[nH]ccc2c1 | 262.168128 | 2.21402 | 57.28 |
ZINC000000004413 | CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | -40.06 | 18 | SCB-71276542 | c1ccccc1 | 250.168128 | 2.7597 | 32.78 |
ZINC000000004417 | CCOc1cc2cc(C(=O)O)sc2cc1OCC | 2.15 | 18 | SCB-88218550 | c1ccc2sccc2c1 | 266.06128 | 3.3969 | 55.76 |
ZINC000000004448 | Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O | -37.37 | 22 | SCB-20469043 | O=C1c2c([nH]c3ccccc23)CC[C@@H]1Cn1ccnc1 | 293.152812 | 3.12852 | 39.82 |
ZINC000000004577 | CCCC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO | -31.8 | 22 | SCB-49052290 | O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1 | 312.132136 | -0.16328 | 110.62 |
ZINC000000004594 | CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O | -10.5 | 24 | SCB-13779126 | c1ccc(Cn2ncc3ccccc32)cc1 | 324.147392 | 3.4644 | 64.35 |
ZINC000000004623 | NC(=O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1N | -34.88 | 20 | SCB-54371227 | O=C(c1ccccc1)c1ccccc1 | 288.066555 | 2.181 | 86.18 |
ZINC000000004689 | C[C@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 | -29.31 | 21 | SCB-10713168 | O=C1CCC(c2ccccc2)=NN1 | 280.107259 | 1.36176 | 113.43 |
ZINC000000004716 | COc1cccc(CCc2ccccc2OC[C@H](O)CN(C)C)c1 | -22.14 | 24 | SCB-48910286 | c1ccc(CCc2ccccc2)cc1 | 329.199094 | 2.7817 | 41.93 |