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
|
|---|---|---|---|---|---|---|---|
ZINC000323548438 | COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@H](CO)OC(C)(C)C1 | -31.05 | SCB-85715360 | O=C(c1ccccc1)N1CCOCC1 | 324.132136 | 1.2153 | 102.14 |
ZINC000289524528 | CNc1nnc(SC[C@@](C)(O)CNC(=O)OC(C)(C)C)s1 | -42.83 | SCB-59602232 | c1nncs1 | 334.113333 | 1.9476 | 96.37 |
ZINC000074943603 | CO[C@]1(C)C[C@H](NC(=O)N(CCN(C)C)C[C@@H]2CCCO2)C1(C)C | -19.39 | SCB-36924956 | O=C(NC[C@@H]1CCCO1)NC1CCC1 | 341.267842 | 1.9422 | 54.04 |
ZINC000074943602 | CO[C@]1(C)C[C@@H](NC(=O)N(CCN(C)C)C[C@@H]2CCCO2)C1(C)C | -8.22 | SCB-58139700 | O=C(NC[C@@H]1CCCO1)NC1CCC1 | 341.267842 | 1.9422 | 54.04 |
ZINC000352579409 | COCCc1ccnc(NC(=O)N2C[C@H](C)C[C@@H]2C)c1 | -35.43 | SCB-50268962 | O=C(Nc1ccccn1)N1CCCC1 | 277.179027 | 2.5327 | 54.46 |
ZINC000352579408 | CCc1cnccc1CNC(=O)CSc1cccc(OC)c1 | -40.49 | SCB-17859682 | O=C(CSc1ccccc1)NCc1ccncc1 | 316.124549 | 3.0611 | 51.22 |
ZINC000352579407 | CC(F)(F)c1ccc(CNC(=O)Cn2cnnc2O)cc1 | -31.36 | SCB-94829429 | O=C(Cn1cnnc1)NCc1ccccc1 | 296.108482 | 1.4118 | 80.04 |
ZINC000352579406 | COCCc1ccnc(NC(=O)N2Cc3ccccc3[C@@H]2C)c1 | -34.09 | SCB-15313789 | O=C(Nc1ccccn1)N1Cc2ccccc2C1 | 311.163377 | 3.3792 | 54.46 |
ZINC000352579405 | CCC(CC)CS(=O)(=O)NC[C@H](O)COCC1CC1 | -20.01 | SCB-33175569 | C1CC1 | 293.166079 | 1.1295 | 75.63 |
ZINC000352579404 | CCC(CC)CS(=O)(=O)NC[C@@H](O)COCC1CC1 | -16.85 | SCB-32774554 | C1CC1 | 293.166079 | 1.1295 | 75.63 |
ZINC000352579403 | Cc1c(S(=O)(=O)NC[C@@H](CO)C2CC2)oc2ccc(Cl)cc12 | -25.88 | SCB-35783293 | O=S(=O)(NCCC1CC1)c1cc2ccccc2o1 | 343.064507 | 2.69142 | 79.54 |
ZINC000352579402 | Cc1c(S(=O)(=O)NC[C@H](CO)C2CC2)oc2ccc(Cl)cc12 | -28.48 | SCB-46847962 | O=S(=O)(NCCC1CC1)c1cc2ccccc2o1 | 343.064507 | 2.69142 | 79.54 |
ZINC000352579401 | CCCOc1cccc(C(=O)NC(C)(C)CS(C)(=O)=O)c1 | -21.28 | SCB-25957896 | c1ccccc1 | 313.134779 | 2.0284 | 72.47 |
ZINC000352579400 | O=C(c1sccc1C1CC1)N1CCN(c2ncc(F)cn2)CC1 | -27.74 | SCB-62477358 | O=C(c1sccc1C1CC1)N1CCN(c2ncccn2)CC1 | 332.11071 | 2.517 | 49.33 |
ZINC000190424528 | CCOC[C@@H](NC(=O)NCC(=O)NCCc1ccccc1)C(C)C | -22.37 | SCB-92254038 | c1ccccc1 | 335.220892 | 1.7056 | 79.46 |
ZINC000190424525 | CO[C@@H](C)[C@H](C)NC(=O)c1ccnc(SC)c1 | -30.96 | SCB-48886318 | c1ccncc1 | 254.108899 | 1.9567 | 51.22 |
ZINC000135281039 | CC[C@@]1(C)CN(C(=O)c2nc(C3CC3)n3ccccc23)CCO1 | -35.37 | SCB-75260208 | O=C(c1nc(C2CC2)n2ccccc12)N1CCOCC1 | 313.179027 | 2.8528 | 46.84 |
ZINC000452513744 | CCCCO[C@H](C)C(=O)NC[C@@H]1CCC[C@H]1CC | -22.81 | SCB-36150781 | C1CCCC1 | 255.219829 | 3.1341 | 38.33 |
ZINC000190424520 | C[C@@H]1CCN(C[C@H](O)c2ccccc2Br)[C@@H]1CO | -26.71 | SCB-10316581 | c1ccc(CCN2CCCC2)cc1 | 313.067741 | 2.1852 | 43.7 |
ZINC000445836658 | CC(C)[C@H](C)c1noc(/C=C/c2cncc(O)c2)n1 | -33.61 | SCB-65091220 | C(=C/c1ncno1)\c1cccnc1 | 259.132077 | 3.1001 | 72.04 |
ZINC000262565921 | C[C@H](CC(=O)N[C@@H]1CCC[C@H]1CN)c1cccc(C(F)(F)F)c1 | -19.59 | SCB-10180044 | O=C(CCc1ccccc1)NC1CCCC1 | 328.176248 | 3.4426 | 55.12 |
ZINC000262565920 | CS[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1N(C)C | -7.26 | SCB-72767974 | O=C(C1CCNCC1)N1CCCC1 | 271.171833 | 0.49 | 35.58 |
ZINC000262565922 | CC[C@H](NC(=O)[C@@H](C)CN)c1ccc(Cl)s1 | -16.98 | SCB-10548333 | c1ccsc1 | 260.075012 | 2.5636 | 55.12 |
ZINC000262565925 | CC(C)C[C@](C)(CN)NC(=O)CN1C(=O)C(=O)N(C)C1=O | -17.97 | SCB-10356613 | O=C1NC(=O)C(=O)N1 | 298.164105 | -0.7133 | 112.81 |
ZINC000262565924 | C[C@H](CC(=O)N[C@H]1CCC[C@H]1CN)c1cccc(C(F)(F)F)c1 | -18 | SCB-74903190 | O=C(CCc1ccccc1)NC1CCCC1 | 328.176248 | 3.4426 | 55.12 |
ZINC000262565928 | CC(C)C[C@@](C)(CN)NC(=O)CN1C(=O)C(=O)N(C)C1=O | -16.62 | SCB-15195974 | O=C1NC(=O)C(=O)N1 | 298.164105 | -0.7133 | 112.81 |
ZINC000367511497 | CCOC1CC(CN2CCN(C)[C@@H](c3nccn3C)C2)C1 | -19.65 | SCB-11534932 | c1c[nH]c([C@H]2CN(CC3CCC3)CCN2)n1 | 292.226312 | 1.5237 | 33.53 |
ZINC000366219395 | COC(C)(C)C[C@H](C)NC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 | -25.15 | SCB-10309505 | C1NC[C@H]2C[C@@H]12 | 270.194343 | 1.0697 | 61.8 |
ZINC000366219396 | COC(C)(C)C[C@@H](C)NC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 | -27.6 | SCB-51545674 | C1NC[C@H]2C[C@@H]12 | 270.194343 | 1.0697 | 61.8 |
ZINC000366219398 | C[C@@H]1OCCN(C(=O)NC[C@@H]2CCC[C@H]2N2CCOCC2)[C@@H]1C | -28.87 | SCB-10898976 | O=C(NC[C@@H]1CCC[C@H]1N1CCOCC1)N1CCOCC1 | 325.236542 | 1.3061 | 54.04 |
ZINC000301752702 | CCOc1ccc2c(c1)CN(c1ncc(F)cn1)CC2 | -35.92 | SCB-22147398 | c1cnc(N2CCc3ccccc3C2)nc1 | 273.12774 | 2.5771 | 38.25 |
ZINC000301752704 | C[C@@H](C(N)=O)N1CCN(c2nccc(N(C)C)n2)CC1 | -27.3 | SCB-48678523 | c1cnc(N2CCNCC2)nc1 | 278.185509 | -0.4616 | 78.59 |
ZINC000301752707 | C[C@H](C(N)=O)N1CCN(c2nccc(N(C)C)n2)CC1 | -35.07 | SCB-21372866 | c1cnc(N2CCNCC2)nc1 | 278.185509 | -0.4616 | 78.59 |
ZINC000301752706 | Cc1nnc2ccc(N(C[C@H](O)c3ccc(F)cc3)C3CC3)nn12 | -40.77 | SCB-60763680 | c1ccc(CCN(c2ccc3nncn3n2)C2CC2)cc1 | 327.149538 | 2.27422 | 66.55 |
ZINC000301752709 | CCc1nsc(N2CCC([C@H](O)C(=O)OC)CC2)n1 | -40.02 | SCB-13858756 | c1nsc(N2CCCCC2)n1 | 285.114712 | 0.8508 | 75.55 |
ZINC000301752708 | Cc1nnc2ccc(N(C[C@@H](O)c3ccc(F)cc3)C3CC3)nn12 | -38.69 | SCB-79647049 | c1ccc(CCN(c2ccc3nncn3n2)C2CC2)cc1 | 327.149538 | 2.27422 | 66.55 |
ZINC000044952806 | CCn1cnnc1CNC(=O)N[C@H](c1ccc(OC)cc1)C1CC1 | -36.38 | SCB-66475733 | O=C(NCc1nnc[nH]1)N[C@H](c1ccccc1)C1CC1 | 329.185175 | 2.2571 | 81.07 |
ZINC000183686441 | Cc1n[nH]c(C)c1[C@@H](C)C(=O)Nc1c[nH]nc1-c1ccccc1 | -43.75 | SCB-10406299 | O=C(Cc1cn[nH]c1)Nc1c[nH]nc1-c1ccccc1 | 309.15896 | 3.15884 | 86.46 |
ZINC000183686443 | Cc1cnc([C@H](C)CNC(=O)NC[C@@H]2CCCN2C)s1 | -18.69 | SCB-83801822 | O=C(NCCc1nccs1)NC[C@@H]1CCCN1 | 296.167082 | 1.94842 | 57.26 |
ZINC000044952803 | CCn1cnnc1CNC(=O)N[C@@H](c1ccc(OC)cc1)C1CC1 | -36.91 | SCB-52113186 | O=C(NCc1nnc[nH]1)N[C@@H](c1ccccc1)C1CC1 | 329.185175 | 2.2571 | 81.07 |
ZINC000044952800 | Cc1nn(C)c(Cl)c1C(=O)NCc1cccnc1OC(C)C | -38.53 | SCB-78286260 | O=C(NCc1cccnc1)c1cn[nH]c1 | 322.119654 | 2.49412 | 69.04 |
ZINC000183686448 | CC(C)C(=O)Nc1ccc(CN[C@H](C)CC(=O)OC(C)(C)C)cc1 | -18.53 | SCB-82527993 | c1ccccc1 | 334.225643 | 3.491 | 67.43 |
ZINC000044952809 | Cc1cccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1 | -35.27 | SCB-28838130 | O=C(c1ccccn1)N1CCN(c2ccccc2)CC1 | 326.13789 | 2.26062 | 79.58 |
ZINC000345463032 | COc1cc(CC(=O)N2C[C@H](OC)C[C@@H]2c2n[nH]c(C)n2)ccc1C | -38.61 | SCB-26863051 | O=C(Cc1ccccc1)N1CCC[C@@H]1c1nc[nH]n1 | 344.184841 | 1.96124 | 80.34 |
ZINC000345463033 | COc1cc(CC(=O)N2C[C@@H](OC)C[C@@H]2c2n[nH]c(C)n2)ccc1C | -42.06 | SCB-85442766 | O=C(Cc1ccccc1)N1CCC[C@@H]1c1nc[nH]n1 | 344.184841 | 1.96124 | 80.34 |
ZINC000345463030 | CO[C@@H]1C[C@H](c2nc[nH]n2)N(C(=O)COc2ccc(C#N)cc2)C1 | -36.93 | SCB-91885696 | O=C(COc1ccccc1)N1CCC[C@@H]1c1nc[nH]n1 | 327.133139 | 1.04378 | 104.13 |
ZINC000345463031 | COc1cc(CC(=O)N2C[C@@H](OC)C[C@H]2c2n[nH]c(C)n2)ccc1C | -38.34 | SCB-92517733 | O=C(Cc1ccccc1)N1CCC[C@H]1c1nc[nH]n1 | 344.184841 | 1.96124 | 80.34 |
ZINC000345463036 | CO[C@@H]1C[C@H](CO)N(C(=O)Cc2ccc3c[nH]nc3c2)C1 | -37.98 | SCB-71630568 | O=C(Cc1ccc2c[nH]nc2c1)N1CCCC1 | 289.142641 | 0.7136 | 78.45 |
ZINC000345463037 | CO[C@H]1C[C@H](CO)N(C(=O)Cc2ccc3c[nH]nc3c2)C1 | -40.86 | SCB-92495838 | O=C(Cc1ccc2c[nH]nc2c1)N1CCCC1 | 289.142641 | 0.7136 | 78.45 |
ZINC000345463034 | C=CCOCC(=O)N1CCOC[C@H]1c1nc(C)no1 | -23.03 | SCB-21312943 | c1noc([C@@H]2COCCN2)n1 | 267.121906 | 0.48052 | 77.69 |
ZINC000345463035 | C=CCOCC(=O)N1CCOC[C@@H]1c1nc(C)no1 | -34.76 | SCB-39213089 | c1noc([C@H]2COCCN2)n1 | 267.121906 | 0.48052 | 77.69 |
ZINC000345463038 | CO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc3c[nH]nc3c2)C1 | -38.29 | SCB-10611012 | O=C(Cc1ccc2c[nH]nc2c1)N1CCCC1 | 289.142641 | 0.7136 | 78.45 |
ZINC000345463039 | CO[C@H]1C[C@@H](CO)N(C(=O)Cc2ccc3c[nH]nc3c2)C1 | -39.11 | SCB-73550289 | O=C(Cc1ccc2c[nH]nc2c1)N1CCCC1 | 289.142641 | 0.7136 | 78.45 |
ZINC000264482219 | C=C1CCN(CC(=O)[C@@H](C#N)c2nc(O)c3ccccc3n2)CC1 | -30.23 | SCB-77016277 | C=C1CCN(CC(=O)Cc2ncc3ccccc3n2)CC1 | 322.142976 | 2.16368 | 90.11 |
ZINC000264482211 | Cc1ccc(C)c(OCC(=O)NCCCN2C(=O)CNC2=O)c1 | -34.64 | SCB-49428734 | O=C(COc1ccccc1)NCCCN1C(=O)CNC1=O | 319.153206 | 0.74034 | 87.74 |
ZINC000264482212 | COC(=O)NCCCC(=O)N(C)Cc1cc(C(=O)OC)c(C)o1 | -35.07 | SCB-76608677 | c1ccoc1 | 326.147786 | 1.46922 | 98.08 |
ZINC000123477389 | CC(C)C(=O)N[C@H]1CCCN(C(=O)c2ccccc2C(C)(C)C)C1 | -37.59 | SCB-97899844 | O=C(c1ccccc1)N1CCCCC1 | 330.230728 | 3.3609 | 49.41 |
ZINC000264482214 | CCOCCN(CC)C(=O)c1ccccc1OCCOC | -28.12 | SCB-77836443 | c1ccccc1 | 295.178358 | 2.2104 | 48 |
ZINC000264482217 | C=C1CCN(CC(=O)[C@H](C#N)c2nc(O)c3ccccc3n2)CC1 | -33.32 | SCB-25718507 | C=C1CCN(CC(=O)Cc2ncc3ccccc3n2)CC1 | 322.142976 | 2.16368 | 90.11 |
ZINC000264482216 | COCc1cc(CNC(=O)Cc2ccc3c(c2)CCO3)ccc1F | -38.17 | SCB-55299075 | O=C(Cc1ccc2c(c1)CCO2)NCc1ccccc1 | 329.142722 | 2.7659 | 47.56 |
ZINC000301903484 | CC(C)(O)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | -40.4 | SCB-52137752 | c1ccc(N2CCCC2)cc1 | 318.119127 | 3.3533 | 66.61 |
ZINC000524844635 | Cc1cc(C)cc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2C)c1 | -35.77 | SCB-34973043 | O=C(NCCc1ccccc1)c1cn(-c2ccccc2)nn1 | 348.195011 | 3.47348 | 59.81 |
ZINC000403585088 | O=C(Nc1cc(Cl)ccn1)[C@@H]1CC[C@H]2C[C@H]2C1 | -28.31 | SCB-15275564 | O=C(Nc1ccccn1)[C@@H]1CC[C@H]2C[C@H]2C1 | 250.087291 | 3.1097 | 41.99 |
ZINC000423643916 | Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC[C@H](N)C(C)(C)C1 | -19.55 | SCB-17518587 | O=C(c1ccn(-c2ccccc2)n1)N1CCCCC1 | 348.176168 | 2.65832 | 64.15 |
ZINC000423643917 | Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC[C@@H](N)C(C)(C)C1 | -20.02 | SCB-50684937 | O=C(c1ccn(-c2ccccc2)n1)N1CCCCC1 | 348.176168 | 2.65832 | 64.15 |
ZINC000423643914 | C[C@H](C(=O)NC[C@@H](N1CCNCC1)C(F)(F)F)C1CCOCC1 | -16.47 | SCB-39805046 | O=C(CC1CCOCC1)NCCN1CCNCC1 | 337.197712 | 1.0014 | 53.6 |
ZINC000356324901 | C[C@@H](Oc1cccnc1)c1nc(CS(=O)(=O)N(C)C)no1 | -31.61 | SCB-17785074 | c1cncc(OCc2ncno2)c1 | 312.089226 | 0.996 | 98.42 |
ZINC000423643912 | C[C@H](C(=O)NC[C@H](N1CCNCC1)C(F)(F)F)C1CCOCC1 | -16.91 | SCB-81132729 | O=C(CC1CCOCC1)NCCN1CCNCC1 | 337.197712 | 1.0014 | 53.6 |
ZINC000423643913 | C[C@@H](C(=O)NC[C@@H](N1CCNCC1)C(F)(F)F)C1CCOCC1 | -22.65 | SCB-16534760 | O=C(CC1CCOCC1)NCCN1CCNCC1 | 337.197712 | 1.0014 | 53.6 |
ZINC000423643910 | CCc1oc(C(=O)NC[C@@H](C)NC)cc1C(=O)OC | -22.92 | SCB-10652211 | c1ccoc1 | 268.142307 | 0.9663 | 80.57 |
ZINC000423643911 | CCc1oc(C(=O)NC[C@H](C)NC)cc1C(=O)OC | -13.16 | SCB-17443869 | c1ccoc1 | 268.142307 | 0.9663 | 80.57 |
ZINC000423643918 | C[C@@H]1CN(C(=O)C(=O)N(C)CCN(C)c2ccccc2)[C@@H](C)CN1 | -25.55 | SCB-35327412 | O=C(NCCNc1ccccc1)C(=O)N1CCNCC1 | 332.221226 | 0.79 | 55.89 |
ZINC000423643919 | C[C@H]1CN(C(=O)C(=O)N(C)CCN(C)c2ccccc2)[C@@H](C)CN1 | -29.87 | SCB-94689737 | O=C(NCCNc1ccccc1)C(=O)N1CCNCC1 | 332.221226 | 0.79 | 55.89 |
ZINC000344193369 | O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCCOCC1 | -28.52 | SCB-91453480 | O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCCOCC1 | 324.183778 | 2.7664 | 41.57 |
ZINC000419787787 | C[C@]1(O)C[C@@H](NC(=O)C(=O)Nc2cc3c(cc2Cl)OCO3)C1 | -28.78 | SCB-50604371 | O=C(Nc1ccc2c(c1)OCO2)C(=O)NC1CCC1 | 326.066949 | 1.0368 | 96.89 |
ZINC000419787784 | CC(C)CCC[C@H](C)NC(=O)C(=O)N1C[C@@H]2CCC[C@@H](N)[C@H]2C1 | -20.24 | SCB-27780400 | C1CC[C@H]2CNC[C@@H]2C1 | 323.257277 | 1.9032 | 75.43 |
ZINC000364578708 | CCOC(C)(C)CNC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 | -25.3 | SCB-71276359 | O=C1Nc2ccccc2[C@@]12CCNC2 | 331.189592 | 2.1069 | 70.67 |
ZINC000119190926 | C[C@]1(CNC(=O)N[C@H]2CCN(c3ccccc3)C2)CCCO1 | -33.83 | SCB-58679373 | O=C(NCC1CCCO1)N[C@H]1CCN(c2ccccc2)C1 | 303.194677 | 2.1336 | 53.6 |
ZINC000419787781 | CC(C)CCC[C@H](C)NC(=O)C(=O)N1C[C@@H]2CCC[C@@H](N)[C@@H]2C1 | -20.35 | SCB-83321055 | C1CC[C@H]2CNC[C@H]2C1 | 323.257277 | 1.9032 | 75.43 |
ZINC000419787780 | C[C@]1(O)C[C@@H](NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)C1 | -27.84 | SCB-80646802 | O=C(Nc1ccccc1)C(=O)NC1CCC1 | 316.038148 | 1.9615 | 78.43 |
ZINC000355893880 | Cc1ncsc1CNC(=O)Nc1ccc([S@](C)=O)c(F)c1 | -30.96 | SCB-72721316 | O=C(NCc1cncs1)Nc1ccccc1 | 327.051147 | 2.64972 | 71.09 |
ZINC000441784941 | CO[C@H]1CCN(C(=O)Nc2ccnc(C)n2)[C@H](C)C1 | -35.47 | SCB-53928071 | O=C(Nc1ccncn1)N1CCCCC1 | 264.158626 | 1.81622 | 67.35 |
ZINC000419787789 | Cc1cccc(OCCCNC(=O)C(=O)NCCCCN)c1C | -28.82 | SCB-28860343 | c1ccccc1 | 321.205242 | 1.04364 | 93.45 |
ZINC000427316315 | CCc1ccc(NS(=O)(=O)c2cnn(C)c2C)cc1C | -46.19 | SCB-53692710 | O=S(=O)(Nc1ccccc1)c1cn[nH]c1 | 293.119798 | 2.40014 | 63.99 |
ZINC000332780089 | C[C@H]1C[C@@H](C(=O)NCCc2nc(C(F)(F)F)cs2)CCC1=O | -29.53 | SCB-11546070 | O=C1CCC(C(=O)NCCc2nccs2)CC1 | 334.096283 | 2.8259 | 59.06 |
ZINC000192738875 | Cc1cccc(C(=O)N2CCn3c2nc2ccccc23)c1[N+](=O)[O-] | -34.32 | SCB-59966530 | O=C(c1ccccc1)N1CCn2c1nc1ccccc12 | 322.10659 | 2.91332 | 81.27 |
ZINC000192738874 | C[C@@H]1CN(CCN2CCN(Cc3ccccc3)C[C@H]2C)CCO1 | -16.78 | SCB-48123411 | c1ccc(CN2CCN(CCN3CCOCC3)CC2)cc1 | 317.246713 | 1.9134 | 18.95 |
ZINC000332780088 | C[C@H]1C[C@H](C(=O)NCCc2nc(C(F)(F)F)cs2)CCC1=O | -30.2 | SCB-17038919 | O=C1CCC(C(=O)NCCc2nccs2)CC1 | 334.096283 | 2.8259 | 59.06 |
ZINC000408028145 | COC[C@@H]1CN(S(=O)(=O)C2CC2)CC(C)(C)O1 | -24.65 | SCB-43012723 | O=S(=O)(C1CC1)N1CCOCC1 | 263.119129 | 0.6044 | 55.84 |
ZINC000408028144 | COC[C@H]1CN(S(=O)(=O)C2CC2)CC(C)(C)O1 | -32.47 | SCB-10408164 | O=S(=O)(C1CC1)N1CCOCC1 | 263.119129 | 0.6044 | 55.84 |
ZINC000408028146 | CC(C)[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(N)(=O)=O)CC1 | -31.52 | SCB-53537268 | O=C(NC1CCCCC1)C1CCNCC1 | 331.192963 | 1.2329 | 92.5 |
ZINC000408028149 | CC(C)[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(N)(=O)=O)CC1 | -27.93 | SCB-12678909 | O=C(NC1CCCCC1)C1CCNCC1 | 331.192963 | 1.2329 | 92.5 |
ZINC000172454187 | CC(C)[C@@H](C)CNC(=O)c1ccccc1S(C)(=O)=O | -28.02 | SCB-88528284 | c1ccccc1 | 283.124215 | 2.112 | 63.24 |
ZINC000172454180 | O=C(Nc1nc2c(s1)COCC2)N1CCc2c(Cl)cccc2C1 | -32.7 | SCB-77659519 | O=C(Nc1nc2c(s1)COCC2)N1CCc2ccccc2C1 | 349.065175 | 3.4594 | 54.46 |
ZINC000032438062 | CN(C)c1ncccc1CNS(=O)(=O)c1ncn(C)c1Cl | -33.69 | SCB-99141242 | O=S(=O)(NCc1cccnc1)c1c[nH]cn1 | 329.071323 | 1.013 | 80.12 |
ZINC000172454183 | O=C(NCc1ccoc1)N1CCN(c2ccc3nncn3n2)CC1 | -36.19 | SCB-49952854 | O=C(NCc1ccoc1)N1CCN(c2ccc3nncn3n2)CC1 | 327.144373 | 0.7491 | 91.8 |
ZINC000556958024 | CCN(CC)C(=O)N1CCN(C(=O)c2c[nH]nc2[N+](=O)[O-])CC1 | -44.67 | SCB-66726498 | O=C(c1cn[nH]c1)N1CCNCC1 | 324.154603 | 0.5375 | 115.68 |
ZINC000091960596 | C#CCCOc1ccc(CN2CC[C@H](C)[C@@H](n3ccnc3)C2)cc1 | -23.05 | SCB-67180803 | c1ccc(CN2CCC[C@@H](n3ccnc3)C2)cc1 | 323.199762 | 3.3683 | 30.29 |
ZINC000516481913 | O=C(O)[C@@H](c1ccccc1)N1CCO[C@@H](c2ccsc2)C1 | -47.71 | SCB-70480532 | c1ccc(CN2CCO[C@@H](c3ccsc3)C2)cc1 | 303.092914 | 2.9473 | 49.77 |
ZINC000516481912 | O=C(O)[C@H](c1ccccc1)N1CCO[C@H](c2ccsc2)C1 | -61.59 | SCB-19343861 | c1ccc(CN2CCO[C@H](c3ccsc3)C2)cc1 | 303.092914 | 2.9473 | 49.77 |