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
|
|---|---|---|---|---|---|---|---|
ZINC000187671782
|
Cc1cc(NC(=O)C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)no1
| -38.28 |
SCB-92290300
|
O=C(NCC1CCCCC1)C(=O)Nc1ccon1
| 349.124941 | 1.52132 | 104.46 |
ZINC000354517032
|
CCOCCC1(CNCCCc2ccc(C)nc2)CC1
| -16.38 |
SCB-11185363
|
c1cncc(CCCNCC2CC2)c1
| 276.220164 | 3.11902 | 34.15 |
ZINC000371785411
|
COc1ccc(C(=O)N2CCCN(CCCCO)CC2)cc1
| -25.99 |
SCB-15135359
|
O=C(c1ccccc1)N1CCCNCC1
| 306.194343 | 1.6156 | 53.01 |
ZINC000371785414
|
COCCCCNC(=O)C(=O)N1C[C@@H](CC(=O)OC)c2ccccc21
| -50.48 |
SCB-56715599
|
c1ccc2c(c1)CCN2
| 348.168522 | 1.2227 | 84.94 |
ZINC000371785415
|
COCCCCNC(=O)C(=O)N1C[C@H](CC(=O)OC)c2ccccc21
| -29.26 |
SCB-44219229
|
c1ccc2c(c1)CCN2
| 348.168522 | 1.2227 | 84.94 |
ZINC000567813995
|
C[C@H](O)CN1CCN(C(=O)Nc2c(F)cccc2Cl)[C@@H](C)C1
| -34.69 |
SCB-26054865
|
O=C(Nc1ccccc1)N1CCNCC1
| 329.130633 | 2.3979 | 55.81 |
ZINC000522676989
|
C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(C#N)cn1
| -28.55 |
SCB-55382771
|
O=C(NCc1ccccc1CN1CCCCC1)c1ccccn1
| 348.195011 | 3.25768 | 69.02 |
ZINC000522676988
|
C[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(C#N)cn1
| -29.57 |
SCB-10796355
|
O=C(NCc1ccccc1CN1CCCCC1)c1ccccn1
| 348.195011 | 3.25768 | 69.02 |
ZINC000522676984
|
CCOc1ccc(N(CC)C(=O)c2ccc(C#N)cn2)cc1
| -35.91 |
SCB-12792991
|
O=C(Nc1ccccc1)c1ccccn1
| 295.132077 | 3.01868 | 66.22 |
ZINC000187671786
|
CC(=O)Nc1ccc(C)c(C(=O)NCc2c[nH]nc2C)c1
| -43.54 |
SCB-98125274
|
O=C(NCc1cn[nH]c1)c1ccccc1
| 286.142976 | 1.91494 | 86.88 |
ZINC000373788668
|
CN(C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1)c1ccccc1
| -39.25 |
SCB-90136706
|
O=C1C[C@@H](C(=O)Nc2ccccc2)[C@@H](c2cn[nH]c2)N1
| 312.158626 | 1.6025 | 58.44 |
ZINC000450017028
|
CC[C@@H](NC(=O)Cc1ccccc1O[C@@H]1CCOC1)C1CCOCC1
| -24.05 |
SCB-11566819
|
O=C(Cc1ccccc1O[C@@H]1CCOC1)NCC1CCOCC1
| 347.209658 | 2.7182 | 56.79 |
ZINC000119446228
|
CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)NC[C@H]1CCCN1CC(C)C
| -1.09 |
SCB-38997713
|
C1CCNC1
| 347.224263 | 1.1869 | 78.51 |
ZINC000373788662
|
CN(Cc1cn2c(n1)CCCC2)C(=O)NCCc1cc(F)cc(F)c1
| -35.4 |
SCB-89041542
|
O=C(NCCc1ccccc1)NCc1cn2c(n1)CCCC2
| 348.176168 | 2.8817 | 50.16 |
ZINC000450017021
|
CC[C@@H]1C[C@H]1C(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1
| -39.41 |
SCB-35342215
|
O=C(Nc1cccc(-n2nnnc2C2CC2)c1)C1CC1
| 315.149538 | 2.6634 | 72.7 |
ZINC000021959512
|
Cc1nc(-c2ccc(CNC(=O)C3=NN(C)C(=O)CC3)s2)cs1
| -35.08 |
SCB-10080439
|
O=C1CCC(C(=O)NCc2ccc(-c3cscn3)s2)=NN1
| 348.071468 | 2.40442 | 74.66 |
ZINC000334762702
|
C[C@H]1C[C@H](C)N1C(=O)NC1CCC(C(F)(F)F)CC1
| -21.36 |
SCB-64541497
|
O=C(NC1CCCCC1)N1CCC1
| 278.160598 | 3.2998 | 32.34 |
ZINC000334762700
|
C[C@@H]1C[C@@H](C)N1C(=O)NC1CCC(C(F)(F)F)CC1
| -22.03 |
SCB-35564735
|
O=C(NC1CCCCC1)N1CCC1
| 278.160598 | 3.2998 | 32.34 |
ZINC000106781880
|
COC(=O)[C@@H](CNC(=O)c1ccc(C)nc1C)Cc1cccc(C)c1
| -39.12 |
SCB-98606078
|
O=C(NCCCc1ccccc1)c1cccnc1
| 340.178693 | 2.76856 | 68.29 |
ZINC000334762706
|
C[C@@H]1CN(C(=O)c2cc(C3CC3)n(C)n2)CCCO1
| -35.28 |
SCB-94401615
|
O=C(c1cc(C2CC2)[nH]n1)N1CCCOCC1
| 263.163377 | 1.5485 | 47.36 |
ZINC000334762707
|
CN(CC1(O)CCC1)C(=O)Nc1ccc(Cl)cc1F
| -36.4 |
SCB-31034536
|
O=C(NCC1CCC1)Nc1ccccc1
| 286.088434 | 2.8578 | 52.57 |
ZINC000334762705
|
C[C@H]1CN(C(=O)c2cc(C3CC3)n(C)n2)CCCO1
| -32.46 |
SCB-61411397
|
O=C(c1cc(C2CC2)[nH]n1)N1CCCOCC1
| 263.163377 | 1.5485 | 47.36 |
ZINC000172361233
|
Cc1cc(C)cc(OCCNC(=O)N[C@@H](C)Cc2c(C)noc2C)c1
| -45.39 |
SCB-53647216
|
O=C(NCCOc1ccccc1)NCCc1cnoc1
| 345.205242 | 3.21748 | 76.39 |
ZINC000570300635
|
O=C(NC[C@H]1CCCO1)c1cnnn1Cc1ccccc1
| -44.49 |
SCB-57029636
|
O=C(NC[C@H]1CCCO1)c1cnnn1Cc1ccccc1
| 286.142976 | 1.2352 | 69.04 |
ZINC000570300636
|
O=C(NC[C@@H]1CCCO1)c1cnnn1Cc1ccccc1
| -45.05 |
SCB-23743613
|
O=C(NC[C@@H]1CCCO1)c1cnnn1Cc1ccccc1
| 286.142976 | 1.2352 | 69.04 |
ZINC000570300630
|
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)N1CCC1
| -36.11 |
SCB-95942771
|
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)N1CCC1
| 308.094311 | 0.8192 | 88.33 |
ZINC000172361236
|
Cc1cc(C)cc(OCCNC(=O)N[C@H](C)Cc2c(C)noc2C)c1
| -41.27 |
SCB-94244471
|
O=C(NCCOc1ccccc1)NCCc1cnoc1
| 345.205242 | 3.21748 | 76.39 |
ZINC000570300632
|
Cc1nnc([C@H](C)NCc2ccc3c(c2)OC(F)(F)O3)o1
| -35.02 |
SCB-60947317
|
c1nnc(CNCc2ccc3c(c2)OCO3)o1
| 297.092498 | 2.55032 | 69.41 |
ZINC000370540601
|
Cc1ccnc(N[C@H]2CCN(C(=O)c3ccncc3)C2)n1
| -39.41 |
SCB-78634642
|
O=C(c1ccncc1)N1CC[C@H](Nc2ncccn2)C1
| 283.14331 | 1.50662 | 71.01 |
ZINC000370540600
|
Cc1ccnc(N[C@@H]2CCN(C(=O)c3ccncc3)C2)n1
| -31.08 |
SCB-79446892
|
O=C(c1ccncc1)N1CC[C@@H](Nc2ncccn2)C1
| 283.14331 | 1.50662 | 71.01 |
ZINC000427115885
|
Cc1c(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cnn1C
| -51.13 |
SCB-95002476
|
O=S(=O)(Nc1ccc(OC2CCCC2)cc1)c1cn[nH]c1
| 335.130363 | 2.85072 | 73.22 |
ZINC000408093742
|
CC(C)C(=O)N1CCC[C@@H]1C(=O)N1CCn2c(nnc2C(C)C)C1
| -23.69 |
SCB-10441730
|
O=C([C@H]1CCCN1)N1CCn2cnnc2C1
| 333.216475 | 1.3907 | 71.33 |
ZINC000519589649
|
CN(C)[C@@H](CNC(=O)NC[C@@H]1NCCCC1(C)C)c1cccs1
| -15.2 |
SCB-72762191
|
O=C(NCCc1cccs1)NC[C@H]1CCCCN1
| 338.214033 | 2.4282 | 56.4 |
ZINC000415965571
|
C[C@@]1(CO)CCC[C@H]1NC(=O)Nc1ccc2c(c1)CNCCO2
| -17.12 |
SCB-61006744
|
O=C(Nc1ccc2c(c1)CNCCO2)NC1CCCC1
| 319.189592 | 1.8412 | 82.62 |
ZINC000415965579
|
CC[C@H](NC(=O)Nc1ccc2c(c1)CNCCO2)[C@@H](O)CC
| -13.14 |
SCB-12997995
|
c1ccc2c(c1)CNCCO2
| 307.189592 | 1.8396 | 82.62 |
ZINC000425448475
|
COc1ccccc1O[C@@H](C)CNC(=O)N[C@@H]1CC[C@H](C#N)C1
| -26.59 |
SCB-53337168
|
O=C(NCCOc1ccccc1)NC1CCCC1
| 317.173942 | 2.45398 | 83.38 |
ZINC000271403040
|
CC[C@@H]1CCC[C@@H]1NC(=O)c1cnn2cc(Br)cnc12
| -25.9 |
SCB-27026099
|
O=C(NC1CCCC1)c1cnn2cccnc12
| 336.058573 | 2.8003 | 59.29 |
ZINC000556936688
|
CCc1ncsc1NC(=O)c1nc(C2CC2)oc1C
| -30.7 |
SCB-18971912
|
O=C(Nc1cncs1)c1coc(C2CC2)n1
| 277.088498 | 3.13162 | 68.02 |
ZINC000172534191
|
CC(C)[C@H](Cc1ccccc1)C(=O)NCCN1CCOC(C)(C)C1
| -24.01 |
SCB-51554315
|
O=C(CCc1ccccc1)NCCN1CCOCC1
| 332.246378 | 2.7283 | 41.57 |
ZINC000271403049
|
Cc1cc(S(=O)(=O)NC(C)(C)C(C)(C)O)ccc1OC(C)C
| -24.86 |
SCB-16276699
|
c1ccccc1
| 329.166079 | 2.61002 | 75.63 |
ZINC000375471896
|
CO[C@@H]1[C@H](C)[C@H](NC(=O)N2CC(CO)C2)C12CCC2
| -29.72 |
SCB-37553337
|
O=C(N[C@H]1CCC12CCC2)N1CCC1
| 268.178693 | 0.8237 | 61.8 |
ZINC000375471897
|
O=C1CC[C@@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| -26.47 |
SCB-63340524
|
O=C1CC[C@@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| 333.143704 | -0.1551 | 112.66 |
ZINC000153038675
|
C[C@@H](C(=O)N1CCCN(C)c2ccc(F)cc21)C1CCOCC1
| -27.1 |
SCB-10202786
|
O=C(CC1CCOCC1)N1CCCNc2ccccc21
| 320.190006 | 3.0613 | 32.78 |
ZINC000375471895
|
O=C1CC[C@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| -23.19 |
SCB-70857672
|
O=C1CC[C@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| 333.143704 | -0.1551 | 112.66 |
ZINC000375471898
|
CO[C@@H]1[C@@H](C)[C@@H](NC(=O)N2CC(CO)C2)C12CCC2
| -26.55 |
SCB-47607937
|
O=C(N[C@@H]1CCC12CCC2)N1CCC1
| 268.178693 | 0.8237 | 61.8 |
ZINC000375471899
|
CSC1(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)CC1
| -29.64 |
SCB-58525417
|
O=C(C1CC1)N1CCCC1
| 296.080633 | 1.0042 | 63.4 |
ZINC000155413653
|
CCOC(=O)Cc1nnc(NC(=O)NC[C@H]2CCCC[C@@H]2C)s1
| -37.85 |
SCB-63307526
|
O=C(NCC1CCCCC1)Nc1nncs1
| 340.156912 | 2.5915 | 93.21 |
ZINC000344054138
|
CC(=O)NC1CCC(N(C)CCCOCC(F)(F)F)CC1
| -12.99 |
SCB-96484984
|
C1CCCCC1
| 310.186813 | 2.3345 | 41.57 |
ZINC000517387644
|
C[C@@]1(N)CCCC[C@H]1C(=O)NCCN1CCCC1=O
| -14.09 |
SCB-38582991
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677 | 0.6326 | 75.43 |
ZINC000517387647
|
CCn1c(C(=O)N2CCNC[C@H]2C)cc2ccccc21
| -40.94 |
SCB-75711475
|
O=C(c1cc2ccccc2[nH]1)N1CCNCC1
| 271.168462 | 2.0951 | 37.27 |
ZINC000517387641
|
C[C@@]1(N)CCCC[C@@H]1C(=O)NCCN1CCCC1=O
| -11.82 |
SCB-10204319
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677 | 0.6326 | 75.43 |
ZINC000517387643
|
C[C@]1(N)CCCC[C@@H]1C(=O)NCCN1CCCC1=O
| -15.53 |
SCB-87205710
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677 | 0.6326 | 75.43 |
ZINC000517387642
|
C[C@]1(N)CCCC[C@H]1C(=O)NCCN1CCCC1=O
| -17.6 |
SCB-46357215
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677 | 0.6326 | 75.43 |
ZINC000018167598
|
COc1ccc(/C=N/[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
| -36.74 |
SCB-56693373
|
C(=N/CCc1ccccc1)\c1ccccc1
| 330.121572 | 2.1168 | 105.19 |
ZINC000355285769
|
CO[C@]1(C(=O)N(C)[C@@H]2CCC[C@H](C)C2)CCOC1
| -21.34 |
SCB-31614723
|
O=C(NC1CCCCC1)C1CCOC1
| 255.183444 | 1.829 | 38.77 |
ZINC000355285768
|
CO[C@]1(C(=O)N(C)[C@H]2CCC[C@@H](C)C2)CCOC1
| -20.16 |
SCB-46905900
|
O=C(NC1CCCCC1)C1CCOC1
| 255.183444 | 1.829 | 38.77 |
ZINC000355285767
|
C[C@H](NC(=O)[C@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -35.22 |
SCB-58262222
|
O=C1C[C@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976 | 2.8147 | 76.88 |
ZINC000355285766
|
C[C@H](NC(=O)[C@@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -32.65 |
SCB-97490383
|
O=C1C[C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976 | 2.8147 | 76.88 |
ZINC000355285765
|
CCOC(=O)[C@H]1CC[C@H](NC(=O)CCCn2c(C)cc(=O)cc2C)C1
| -31.98 |
SCB-82637259
|
O=C(CCCn1ccc(=O)cc1)NC1CCCC1
| 348.204907 | 2.09334 | 77.4 |
ZINC000355285764
|
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@H]1C[C@H]1C
| -35.3 |
SCB-34661050
|
O=C(CC1CC1)Nc1ccc(OCCN2CCNC2=O)cc1
| 331.189592 | 2.38362 | 70.67 |
ZINC000355285763
|
C[C@@H](NC(=O)[C@@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -44.5 |
SCB-74532049
|
O=C1C[C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976 | 2.8147 | 76.88 |
ZINC000355285762
|
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@@H]1C[C@H]1C
| -35.84 |
SCB-40080165
|
O=C(CC1CC1)Nc1ccc(OCCN2CCNC2=O)cc1
| 331.189592 | 2.38362 | 70.67 |
ZINC000355285761
|
C[C@@H](NC(=O)[C@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -32.62 |
SCB-42284678
|
O=C1C[C@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976 | 2.8147 | 76.88 |
ZINC000355285760
|
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@@H]1C[C@@H]1C
| -43.39 |
SCB-11206041
|
O=C(CC1CC1)Nc1ccc(OCCN2CCNC2=O)cc1
| 331.189592 | 2.38362 | 70.67 |
ZINC000174133289
|
CCN(CC)c1ccc(CNC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1
| -23.63 |
SCB-74967019
|
O=C(NCc1ccccc1)N1CC[C@@H](N2CC=CC2)C1
| 342.241962 | 2.6885 | 38.82 |
ZINC000263927392
|
COC(=O)C1(NC(=O)c2cc(C)ccc2F)CCCCC1
| -30.83 |
SCB-65464458
|
O=C(NC1CCCCC1)c1ccccc1
| 293.142722 | 2.73982 | 55.4 |
ZINC000174133287
|
COC(C)(C)CNC(=O)c1cccc(CS(C)(=O)=O)c1
| -31.63 |
SCB-68654692
|
c1ccccc1
| 299.119129 | 1.386 | 72.47 |
ZINC000174133281
|
Cc1ccc(OCc2nc(-c3ccoc3)no2)cn1
| -29.8 |
SCB-43248122
|
c1cncc(OCc2nc(-c3ccoc3)no2)c1
| 257.080041 | 2.61202 | 74.18 |
ZINC000450017029
|
CC[C@H](NC(=O)Cc1ccccc1O[C@H]1CCOC1)C1CCOCC1
| -23.85 |
SCB-10581506
|
O=C(Cc1ccccc1O[C@H]1CCOC1)NCC1CCOCC1
| 347.209658 | 2.7182 | 56.79 |
ZINC000378310574
|
C[C@@H]1OCC[C@@H]1NC(=O)[C@H]1CCCN1c1ncnc2ccccc12
| -22.8 |
SCB-10762051
|
O=C(N[C@H]1CCOC1)[C@H]1CCCN1c1ncnc2ccccc12
| 326.174276 | 1.8922 | 67.35 |
ZINC000378310575
|
C[C@@H]1OCC[C@H]1NC(=O)[C@H]1CCCN1c1ncnc2ccccc12
| -26.94 |
SCB-61136279
|
O=C(N[C@@H]1CCOC1)[C@H]1CCCN1c1ncnc2ccccc12
| 326.174276 | 1.8922 | 67.35 |
ZINC000378310576
|
C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12
| -25.05 |
SCB-10708303
|
O=C(N[C@H]1CCOC1)[C@@H]1CCCN1c1ncnc2ccccc12
| 326.174276 | 1.8922 | 67.35 |
ZINC000378310573
|
C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12
| -27.31 |
SCB-10477050
|
O=C(N[C@@H]1CCOC1)[C@@H]1CCCN1c1ncnc2ccccc12
| 326.174276 | 1.8922 | 67.35 |
ZINC000471688281
|
CC(C)n1nc2c(c1NC(=O)CSC[C@@H]1CCCCO1)CCC2
| -33.38 |
SCB-93382547
|
O=C(CSC[C@@H]1CCCCO1)Nc1[nH]nc2c1CCC2
| 337.182398 | 3.1935 | 56.15 |
ZINC000187717087
|
CCn1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@]2(C)C(C)C)nc1C
| -38.68 |
SCB-11002882
|
O=C(NS(=O)(=O)c1c[nH]cn1)C1CC1
| 313.146013 | 1.69852 | 81.06 |
ZINC000267235400
|
CCC[C@@](C)(O)CNC(=O)CNC(=O)c1ccc(F)c(F)c1
| -35.59 |
SCB-21326420
|
c1ccccc1
| 314.144199 | 1.3619 | 78.43 |
ZINC000187717088
|
Cc1ccc(-n2nc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cc2C)cc1
| -28.42 |
SCB-10677466
|
O=C(Nc1ccn(-c2ccccc2)n1)N1CCCC1
| 330.169191 | 1.44854 | 90.62 |
ZINC000094052387
|
CN1C[C@@H](Nc2ncc(Cl)cc2F)CCC1=O
| -28.9 |
SCB-10033299
|
O=C1CC[C@H](Nc2ccccn2)CN1
| 257.073118 | 1.9068 | 45.23 |
ZINC000094052386
|
CN1C[C@H](Nc2ncc(Cl)cc2F)CCC1=O
| -31.72 |
SCB-50194940
|
O=C1CC[C@@H](Nc2ccccn2)CN1
| 257.073118 | 1.9068 | 45.23 |
ZINC000119446225
|
COCc1nc(COc2ccc(C(C)=O)cc2Cl)no1
| -30.74 |
SCB-42444421
|
c1ccc(OCc2ncon2)cc1
| 296.056385 | 2.651 | 74.45 |
ZINC000030901661
|
Cc1nn(C)c(C)c1CNCc1cccnc1N1CCOCC1
| -33.03 |
SCB-73265010
|
c1cnc(N2CCOCC2)c(CNCc2cn[nH]c2)c1
| 315.20591 | 1.55834 | 55.21 |
ZINC000450017027
|
CC[C@H](NC(=O)Cc1ccccc1O[C@@H]1CCOC1)C1CCOCC1
| -27.26 |
SCB-98470878
|
O=C(Cc1ccccc1O[C@@H]1CCOC1)NCC1CCOCC1
| 347.209658 | 2.7182 | 56.79 |
ZINC000081967445
|
Cc1cc(C)n(CC(=O)N(C)C[C@@H](O)COCc2ccccc2)n1
| -39.84 |
SCB-43513367
|
O=C(Cn1cccn1)NCCCOCc1ccccc1
| 331.189592 | 1.53604 | 67.59 |
ZINC000081967444
|
Cc1cc(C)n(CC(=O)N(C)C[C@H](O)COCc2ccccc2)n1
| -33.46 |
SCB-30350293
|
O=C(Cn1cccn1)NCCCOCc1ccccc1
| 331.189592 | 1.53604 | 67.59 |
ZINC000419650918
|
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@H]2CN)cc1
| -23.97 |
SCB-68333592
|
O=C(NCc1ccccc1)C(=O)N1CCCC1
| 349.182398 | 2.314 | 75.43 |
ZINC000537837251
|
CSc1cc(CN=c2[nH]c(-c3cccnc3)nc3c2CCC3)ccn1
| -41.36 |
SCB-89478666
|
c1cncc(-c2nc3c(c(=NCc4ccncc4)[nH]2)CCC3)c1
| 349.136117 | 3.1782 | 66.82 |
ZINC000164922424
|
CN(C(=O)C1(O)CCSCC1)[C@@H]1CCCN(c2cccnn2)C1
| -29.87 |
SCB-41513668
|
O=C(N[C@@H]1CCCN(c2cccnn2)C1)C1CCSCC1
| 336.161997 | 1.1619 | 69.56 |
ZINC000419650914
|
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@@H]2CN)cc1
| -23.28 |
SCB-20812804
|
O=C(NCc1ccccc1)C(=O)N1CCCC1
| 349.182398 | 2.314 | 75.43 |
ZINC000419650916
|
CC(C)Sc1ccc([C@@H](C)NC(=O)C(=O)N2CCC[C@@H]2CN)cc1
| -20.24 |
SCB-27185424
|
O=C(NCc1ccccc1)C(=O)N1CCCC1
| 349.182398 | 2.314 | 75.43 |
ZINC000272146943
|
C[C@H](NC(=O)[C@@H]1CCCN1C1CCOCC1)c1ccccc1[N+](=O)[O-]
| -25.1 |
SCB-64055138
|
O=C(NCc1ccccc1)[C@@H]1CCCN1C1CCOCC1
| 347.184506 | 2.4154 | 84.71 |
ZINC000346564520
|
COCc1noc(CSCc2ccc(SC)cc2)n1
| -34.77 |
SCB-35165175
|
c1ccc(CSCc2ncno2)cc1
| 296.06532 | 3.3713 | 48.15 |
ZINC000346564522
|
COc1ccc2[nH]c(C(=O)N=c3cc(C)n([C@@H](C)C4CC4)[nH]3)cc2c1
| -36.56 |
SCB-62720641
|
O=C(N=c1ccn(CC2CC2)[nH]1)c1cc2ccccc2[nH]1
| 338.174276 | 3.32662 | 75.17 |
ZINC000346564524
|
COCc1noc(CSCc2cccc(C#N)c2F)n1
| -38.18 |
SCB-64207072
|
c1ccc(CSCc2ncno2)cc1
| 293.063426 | 2.66018 | 71.94 |
ZINC000346564526
|
COCc1noc(CSCC(=O)N2CCC[C@@H](NC(C)=O)C2)n1
| -37.06 |
SCB-29382118
|
O=C(CSCc1ncno1)N1CCCCC1
| 342.136176 | 0.5763 | 97.56 |
ZINC000346564529
|
COCCC1(C(=O)N[C@H](C)CCC2CC2)CCCC1
| -24.03 |
SCB-42575832
|
O=C(NCCCC1CC1)C1CCCC1
| 267.219829 | 3.2782 | 38.33 |
ZINC000346564528
|
COCc1noc(CSCC(=O)N2CCC[C@H](NC(C)=O)C2)n1
| -32.74 |
SCB-21815573
|
O=C(CSCc1ncno1)N1CCCCC1
| 342.136176 | 0.5763 | 97.56 |
ZINC000550306002
|
C[C@@H]1CN(Cc2nnnn2Cc2ccccc2)[C@@H]1C
| -38.18 |
SCB-10009526
|
c1ccc(Cn2nnnc2CN2CCC2)cc1
| 257.164046 | 1.5616 | 46.84 |
ZINC000550306001
|
C[C@H]1CN(Cc2nnnn2Cc2ccccc2)[C@H]1C
| -38.96 |
SCB-94009512
|
c1ccc(Cn2nnnc2CN2CCC2)cc1
| 257.164046 | 1.5616 | 46.84 |
ZINC000550306000
|
C[C@@H]1[C@@H](C)CN1Cc1nnnn1Cc1ccccc1
| -38.57 |
SCB-82566228
|
c1ccc(Cn2nnnc2CN2CCC2)cc1
| 257.164046 | 1.5616 | 46.84 |
ZINC000350617105
|
Cc1cc(NC(=O)[C@H]2CN(Cc3ccccc3)CCC2(F)F)n(C)n1
| -33.77 |
SCB-61957855
|
O=C(Nc1ccn[nH]1)[C@@H]1CCCN(Cc2ccccc2)C1
| 348.176168 | 2.82442 | 50.16 |
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