Difference between revisions of "Talk:20.109(S17):Module 1"
Jessica Wu (Talk | contribs) (→T/R) |
(→T/R) |
||
Line 108: | Line 108: | ||
'''White''' | '''White''' | ||
+ | |||
+ | 14399959: | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)N4CCCC4)C | ||
+ | CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)N(C)C)C | ||
+ | CCN(CC)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C2=CC3=C(C=C2)OC(=C3)C | ||
+ | C1CC2=CC=CC=C2N(C1)CCNCC3(CCNC3)O | ||
+ | C1CCN(C1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC=N3 | ||
+ | CC1=NN(C=C1[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC=CC=C3)NC(=O)C)CC=C | ||
+ | C1C=CC[C@@H]2[C@H]1CN(C2)C(=O)C3=CC=C(O3)CO | ||
+ | CC1=C(N=CN=C1N2C[C@H]([C@H](C2)CO)CN3CCCC3)C | ||
+ | CCCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCC(CC3)O)C | ||
+ | CCC1=NN=C(S1)NC(=O)C(=O)N2[C@@H](C=CC[C@H]2CC=C)C | ||
+ | CCC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN(C)C)C)C | ||
+ | C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C#N | ||
+ | C[C@@H]1CN(C[C@@H](O1)C)CCC(=O)NCCC2CN(CCO2)C | ||
+ | CC(C)OC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCCO)N | ||
+ | CC1=CC=C(O1)CN2C[C@H]([C@H](C2)CO)CN3CCOCC3 | ||
+ | CN(C)C[C@@H]1CN(C[C@@H]1CO)CC2=C(N=CC=C2)N | ||
+ | CN(C)[C@@H]1C[C@H](N(C1)C(=O)CSCCN2CCCC2)CO | ||
+ | CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C4=CC=CO4 | ||
===W/F=== | ===W/F=== |
Revision as of 20:37, 2 March 2017
.gal files for SMM screen data analysis
Here are the class's .gal files.
SMILES of hits
Copy/paste below the SMILES describing your hits, from the A column of your Excel pilot table. They look like CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)CC3=CC=CS3, for instance.
T/R
Red
Yellow
Top 5 Hits for Slide 14400113:
CCN(CCO)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N)C
CCC1=C(C2=CC(=CC(=C2N1)CNC(=O)C3=CC(=NC=C3)N)F)C
COC\1=CC(=O)C=C/C1=C/2\C3=C(C4=C(C3)C(=CC=C4)O)NC(=C2C#N)N
CCCOC1=C(C=C(C=C1)C(=O)N[C@H]2COC[C@H]2CC3=CC(=NO3)C)Cl
CC1=NN(C(=N1)[C@H](CC2=CC=C(C=C2)O)N)C3=CC=CC4=C3N=CC=C4
Green
Blue
Pink
14400072:
C1C(CC2=CC=CC=C21)N3C(=NC(=N3)C4=CC=C(C=C4)C(=O)N)CNC(=O)N
CC1=C(C=C(C=C1)C(=O)NC2CCC(CC2)N3C=NN=C3)N4CCNC4=O
C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CN=CC=C3
C1=CC(=CN=C1)CNC2=NC3=C(C=CN3)C(=C2)C4=NC=C(C=C4)N
C1=C/C(=C\2/C=C(NC3=C2C=CN3)NCCO)/C=C4C1=CC(=O)C=C4
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CN=CC=C3
CC1=NC(=O)C=C(N1)C2CCN(CC2)C(=O)[C@@H]3C[C@H]4C[C@@H]3C=C4
C1CN(CC2=C1C(=O)N=C(N2)C3=CC=CC=N3)C(=O)[C@@H]4CC(CN4)(F)F
CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=C(C=C2)N3CCCC3)Cl
C1CCN(CC1)[C@H]2COC[C@@H]2NC3=NC4=C(C=C3)C=CN4
CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC3=CC=CC=C3O
CC1=CN=C(N=C1NC[C@@H]2CCCN3[C@@H]2CCCC3)N
CC(C(=O)O)OC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CN3)N)Cl
CC1=CN=C(N=C1NCC[C@@H]2C[C@H]3C[C@@H]2C=C3)N
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)CCCN3C=CN=C3
C1CN(C[C@H]1O)C2=NC3=C(C=CN3)C(=C2)Cl
C1=CC(=CC=C1C2=CC(=NC3=C2C=CN3)N)C4=CSC(=N4)N
C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)C3=CC=C(O3)CN4C=CN=C4
14399987:
C1C(C2=C(NC1=O)N=C(C=C2)N)C3=CN(N=C3)C4=CC=C(C=C4)Cl
CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)C2=CNC(=O)C=N2
CC1=CC2=CC=CC=C2N1CCC(=O)N3CCC4(CC3)[C@@H](C[C@@H]4OCCO)O
C1CN(C2=CC=CC=C21)CCCNCC3(CCNC3)O
C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2CN(C3)C(=O)NC4=CC(=CC(=C4F)F)F
CCCC1=CC(=NC(=N1)C)N2CCC(CC2)N[C@H]3CC4=CC=CC=C4[C@@H]3N
COC1=CC(=CC=C1)OCC2=CC(=NN2)C(=O)N3[C@@H]4CC[C@H]3CC(C4)O
CCC1=NC(=C(N1)C)[C@H]2CN(C[C@@H]2C(=O)NCC34CCCN3CCC4)C
COCCNC1=NC2=C(C=CN2)C(=C1)C3=CC=C(C=C3)C4(CCNCC4)O
COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NC4CCCC4)N
C1CNCCC1NC2=NC3=C(C=CN3)C(=C2)C4=CC(=CN=C4)C(=O)N
C1CCC(C1)NC2=NC3=C(C=CN3)C(=C2)C4=CC(=CC=C4)CCN
COCCNC1=NC2=C(C=CN2)C(=C1)C3=CC=C(C=C3)C4=CN=C(N4)N
C1[C@H]([C@@H](CN1C(=O)C2=CN=C3N(C2=O)C=CS3)C(=O)O)C4=CC=CC=C4
CC1=C(C=C(C=C1)C(=O)N2CC[C@@H]([C@@H](C2)CCC(=O)O)N3CCN(CC3)C)O
CN1CCN2C[C@H](C[C@H]2C1)NC(=O)C3=CC=CC(=C3)C4=CNN=C4
Purple
White
14399959:
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)N4CCCC4)C CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)N(C)C)C CCN(CC)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C2=CC3=C(C=C2)OC(=C3)C C1CC2=CC=CC=C2N(C1)CCNCC3(CCNC3)O C1CCN(C1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC=N3 CC1=NN(C=C1[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC=CC=C3)NC(=O)C)CC=C C1C=CC[C@@H]2[C@H]1CN(C2)C(=O)C3=CC=C(O3)CO CC1=C(N=CN=C1N2C[C@H]([C@H](C2)CO)CN3CCCC3)C CCCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCC(CC3)O)C CCC1=NN=C(S1)NC(=O)C(=O)N2[C@@H](C=CC[C@H]2CC=C)C CCC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN(C)C)C)C C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C#N C[C@@H]1CN(C[C@@H](O1)C)CCC(=O)NCCC2CN(CCO2)C CC(C)OC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCCO)N CC1=CC=C(O1)CN2C[C@H]([C@H](C2)CO)CN3CCOCC3 CN(C)C[C@@H]1CN(C[C@@H]1CO)CC2=C(N=CC=C2)N CN(C)[C@@H]1C[C@H](N(C1)C(=O)CSCCN2CCCC2)CO CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C4=CC=CO4
W/F
Red
Yellow
Green
Blue
Pink
Purple