smiles
stringlengths 11
107
| zinc_id
int64 1.05k
2.36B
| inchikey
stringlengths 27
27
| mwt
float64 250
567
| logp
float64 -0.5
6.52
| reactive
int64 0
0
| purchasable
int64 10
10
| tranche_name
stringclasses 1
value | features
stringclasses 12
values | canonsmiles
stringlengths 11
110
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 11
55
| scaffold
stringlengths 0
52
| rdkit_WT
float64 250
567
| rdkit_MR
float64 32.9
152
| rdkit_LogP
float64 -0.5
6.52
| rdkit_HA
float64 0
10
| rdkit_HD
float64 0
6
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CSC1(CNC(=O)CO[C@H](C)c2nccn2C)CCC1
| 345,382,649
|
GCZDAOSTXHYXHX-LLVKDONJSA-N
| 297.424
| 1.9
| 0
| 10
|
CDAE
| null |
CSC1(CNC(=O)CO[C@H](C)c2nccn2C)CCC1
| true
|
CCC1(CCC(C)CCC(C)C2CCCC2C)CCC1
|
O=C(COCc1ncc[nH]1)NCC1CCC1
| 297.424
| 80.6817
| 1.8996
| 5
| 1
|
CCOC[C@H]1CCN(CCc2csc(N)n2)C1
| 707,565,912
|
XJOULNLUUBQWFN-JTQLQIEISA-N
| 255.387
| 1.626
| 0
| 10
|
CDAE
| null |
CCOC[C@H]1CCN(CCc2csc(N)n2)C1
| true
|
CCCCC1CCC(CCC2CCC(C)C2)C1
|
c1nc(CCN2CCCC2)cs1
| 255.387
| 71.2704
| 1.6262
| 5
| 1
|
CC=C[C@@H](NCC)[C@](C)(O)CS(=O)(=O)C(C)(C)C
| 2,051,033,546
|
CHGYDQREHORJBQ-DGCLKSJQSA-N
| 277.43
| 1.505
| 0
| 10
|
CDAE
| null |
CC=C[C@@H](NCC)[C@](C)(O)CS(=O)(=O)C(C)(C)C
| true
|
CCCC(CCC)C(C)(C)CC(C)(C)C(C)(C)C
| 277.43
| 76.4423
| 1.5049
| 4
| 2
|
|
NC[C@@H](N=c1[nH]ccn2ncc(N)c12)C1CCCCC1
| 2,281,281,552
|
DWUWTNRAZKQYMV-GFCCVEGCSA-N
| 274.372
| 1.053
| 0
| 10
|
CDAE
| null |
NC[C@@H](N=c1[nH]ccn2ncc(N)c12)C1CCCCC1
| true
|
CCC(CC1CCCC2CCC(C)C21)C1CCCCC1
|
c1cc2c(=NCC3CCCCC3)[nH]ccn2n1
| 274.372
| 78.9355
| 1.0529
| 5
| 3
|
COCCNCC1(C[C@@H](O)CN(C)C)CCSCC1
| 2,089,738,609
|
YWUCOZFDLLPXJD-CYBMUJFWSA-N
| 290.473
| 1.048
| 0
| 10
|
CDAE
| null |
COCCNCC1(C[C@@H](O)CN(C)C)CCSCC1
| true
|
CCCCCCC1(CC(C)CC(C)C)CCCCC1
|
C1CCSCC1
| 290.473
| 82.9155
| 1.0484
| 5
| 2
|
CC1(F)CC(CN2CCC[C@@H](CS(C)(=O)=O)C2)C1
| 2,065,834,908
|
KMHANHYMSQGRRP-PNESKVBLSA-N
| 277.405
| 1.881
| 0
| 10
|
CDAE
| null |
CC1(F)CC(CN2CCC[C@@H](CS(C)(=O)=O)C2)C1
| true
|
CC(C)(C)CC1CCCC(CC2CC(C)(C)C2)C1
|
C1CCN(CC2CCC2)CC1
| 277.405
| 71.1118
| 1.8812
| 3
| 0
|
CN[C@@H](c1cn(C)nc1C(F)F)[C@H]1[C@@H]2COC[C@@H]21
| 2,327,511,407
|
WRCDYYWUKCPNDG-JLIMGVALSA-N
| 257.284
| 1.511
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1cn(C)nc1C(F)F)[C@H]1[C@@H]2COC[C@@H]21
| true
|
CCC(C1CC(C)CC1C(C)C)C1C2CCCC21
|
c1n[nH]cc1CC1C2COCC21
| 257.284
| 61.2547
| 1.5106
| 4
| 1
|
O[C@H]1[C@@H]2C[C@H](CCN2CCC=Cc2ccccc2)[C@H]1O
| 2,199,533,002
|
STZIDHZSOQQXTE-NXOAAHMSSA-N
| 273.376
| 1.906
| 0
| 10
|
CDAE
| null |
O[C@@H]1[C@H]2CCN(CCC=Cc3ccccc3)[C@@H](C2)[C@@H]1O
| false
|
CC1C2CCC(CCCCC3CCCCC3)C(C2)C1C
|
C(=Cc1ccccc1)CCN1CCC2CCC1C2
| 273.376
| 80.1916
| 1.9059
| 3
| 2
|
CO[C@@H]1CCC[C@@H]2CN(C[C@@H](NC(C)C)C(=O)O)C[C@@H]21
| 2,150,934,988
|
DTVPHSRLJNKTBP-XJFOESAGSA-N
| 284.4
| 1.185
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CCC[C@@H]2CN(C[C@@H](NC(C)C)C(=O)O)C[C@@H]21
| true
|
CCC1CCCC2CC(CC(CC(C)C)C(C)C)CC12
|
C1CCC2CNCC2C1
| 284.4
| 77.7635
| 1.1845
| 4
| 2
|
CCN(C(=O)[C@@H](C)[C@H]1CCCCO1)C(C)(C)C(=O)O
| 711,845,829
|
GZVSNGQIKFTIOR-WDEREUQCSA-N
| 271.357
| 1.903
| 0
| 10
|
CDAE
| null |
CCN(C(=O)[C@@H](C)[C@H]1CCCCO1)C(C)(C)C(=O)O
| true
|
CCC(C(C)C(C)C1CCCCC1)C(C)(C)C(C)C
|
C1CCOCC1
| 271.357
| 71.8568
| 1.9033
| 3
| 1
|
COC[C@H]1C[C@H](O)[C@@H](NCCC23COCC(C2)C3)C1
| 2,274,731,628
|
WTNJHHHIUOUQNX-FVEONMQPSA-N
| 269.385
| 1.179
| 0
| 10
|
CDAE
| null |
COC[C@@H]1C[C@H](NCCC23COCC(C2)C3)[C@@H](O)C1
| false
|
CCCC1CC(C)C(CCCC23CCCC(C2)C3)C1
|
C1CCC(NCCC23COCC(C2)C3)C1
| 269.385
| 72.9905
| 1.1786
| 4
| 2
|
COCCCN1CCOC[C@H]1CNC(=O)[C@H](C)C(C)C
| 1,673,065,047
|
LGOFUKLXDFSOIK-ZIAGYGMSSA-N
| 286.416
| 1.132
| 0
| 10
|
CDAE
| null |
COCCCN1CCOC[C@H]1CNC(=O)[C@H](C)C(C)C
| true
|
CCCCCC1CCCCC1CCC(C)C(C)C(C)C
|
C1COCCN1
| 286.416
| 79.6847
| 1.132
| 4
| 1
|
O=C(N[C@H]1CC12CCNCC2)N1CCC[C@H](CCF)C1
| 612,994,007
|
FJRQXGVWSINGHG-OLZOCXBDSA-N
| 283.391
| 1.91
| 0
| 10
|
CDAE
| null |
O=C(N[C@H]1CC12CCNCC2)N1CCC[C@H](CCF)C1
| true
|
CCCC1CCCC(C(C)CC2CC23CCCCC3)C1
|
O=C(NC1CC12CCNCC2)N1CCCCC1
| 283.391
| 76.3624
| 1.9097
| 2
| 2
|
C[C@H]1c2c(cnn2C)CN1c1nc2sccn2c1CN
| 2,168,501,685
|
BJMNOLIVBQDYOO-QMMMGPOBSA-N
| 288.38
| 1.669
| 0
| 10
|
CDAE
| null |
C[C@H]1c2c(cnn2C)CN1c1nc2sccn2c1CN
| true
|
CCC1C2CCCC2CC1C1CC2CCC(C)C2C1C
|
c1cn2cc(N3Cc4cn[nH]c4C3)nc2s1
| 288.38
| 78.7664
| 1.6692
| 7
| 1
|
Cc1c(N)cc(C(=O)N(C)c2ccncn2)cc1F
| 2,116,301,786
|
RRTFZCNKWUJTGL-UHFFFAOYSA-N
| 260.272
| 1.783
| 0
| 10
|
CDAE
| null |
Cc1c(N)cc(C(=O)N(C)c2ccncn2)cc1F
| true
|
CC1CC(C(C)C(C)C2CCCCC2)CC(C)C1C
|
O=C(Nc1ccncn1)c1ccccc1
| 260.272
| 70.3149
| 1.78292
| 4
| 1
|
C[C@H](N(C)c1ccc(=N)[nH]n1)C(F)(F)C(F)(F)F
| 2,062,153,449
|
YPZIKIWKKLBNBK-YFKPBYRVSA-N
| 270.205
| 1.911
| 0
| 10
|
CDAE
| null |
C[C@H](N(C)c1ccc(=N)[nH]n1)C(F)(F)C(F)(F)F
| true
|
CC1CCC(C(C)C(C)C(C)(C)C(C)(C)C)CC1
|
N=c1cccn[nH]1
| 270.205
| 53.3094
| 1.91147
| 3
| 2
|
CO[C@]1(CN)C[C@H](CNCC[C@@H]2C[C@H]2C2CC2)C1
| 2,058,968,244
|
AHUOSCFMHVGCME-RZFFKMDDSA-N
| 252.402
| 1.766
| 0
| 10
|
CDAE
| null |
CO[C@]1(CN)C[C@H](CNCC[C@@H]2C[C@H]2C2CC2)C1
| true
|
CCC1(CC)CC(CCCCC2CC2C2CC2)C1
|
C1CC(CNCCC2CC2C2CC2)C1
| 252.402
| 73.3261
| 1.7661
| 3
| 2
|
C=C/C(C)=C\CC(=O)N1CCC[C@](O)(CN(C)C)C1
| 614,065,694
|
SFVZEYGDSVDWAG-QLBUUCPGSA-N
| 266.385
| 1.424
| 0
| 10
|
CDAE
| null |
C=C/C(C)=C\CC(=O)N1CCC[C@](O)(CN(C)C)C1
| true
|
CCC(C)CCC(C)C1CCCC(C)(CC(C)C)C1
|
C1CCNCC1
| 266.385
| 77.8888
| 1.4239
| 3
| 1
|
COc1ncc([C@]2(F)CCCCC[C@H]2N)c(OC)n1
| 2,277,611,273
|
KXNLPKJODRVGIM-ZWNOBZJWSA-N
| 269.32
| 1.95
| 0
| 10
|
CDAE
| null |
COc1ncc([C@]2(F)CCCCC[C@H]2N)c(OC)n1
| true
|
CCC1CCC(C2(C)CCCCCC2C)C(CC)C1
|
c1ncc(C2CCCCCC2)cn1
| 269.32
| 68.9824
| 1.95
| 5
| 1
|
CN(C1CC2(CC(CN)C2)C1)[C@H]1CCOC[C@@H]1F
| 2,066,669,825
|
NERAWAUXXWWZJF-SCUKAZRWSA-N
| 256.365
| 1.563
| 0
| 10
|
CDAE
| null |
CN(C1CC2(CC(CN)C2)C1)[C@H]1CCOC[C@@H]1F
| true
|
CCC1CC2(C1)CC(C(C)C1CCCCC1C)C2
|
C1CC2(C1)CC(NC1CCOCC1)C2
| 256.365
| 69.1164
| 1.5627
| 3
| 1
|
CC[C@H](N)[C@@H](F)c1nc(Br)cn1C
| 1,954,496,444
|
PJPWLEMZBYNFMS-CAHLUQPWSA-N
| 250.115
| 1.931
| 0
| 10
|
CDAE
| null |
CC[C@H](N)[C@@H](F)c1nc(Br)cn1C
| true
|
CCC(C)C(C)C1CC(C)CC1C
|
c1c[nH]cn1
| 250.115
| 53.0234
| 1.9305
| 3
| 1
|
CCOC(=O)[C@@H]1C[C@H]1C(=O)NCCC[C@@H]1C[C@H]1C
| 2,312,231,898
|
HAVJGQHDHXFTKX-DDHJBXDOSA-N
| 253.342
| 1.738
| 0
| 10
|
CDAE
| null |
CCOC(=O)[C@@H]1C[C@H]1C(=O)NCCC[C@@H]1C[C@H]1C
| true
|
CCCC(C)C1CC1C(C)CCCCC1CC1C
|
O=C(NCCCC1CC1)C1CC1
| 253.342
| 67.7447
| 1.738
| 3
| 1
|
O[C@]1(c2cn3c(n2)COCC3)CCOC12CCCC2
| 2,088,222,201
|
YCDOGQWDQPIIHA-AWEZNQCLSA-N
| 264.325
| 1.334
| 0
| 10
|
CDAE
| null |
O[C@]1(c2cn3c(n2)COCC3)CCOC12CCCC2
| true
|
CC1(C2CC3CCCCC3C2)CCCC12CCCC2
|
c1c(C2CCOC23CCCC3)nc2n1CCOC2
| 264.325
| 67.5478
| 1.334
| 5
| 1
|
CCC[C@@H](CNc1ncnc(NN)c1CC)OC
| 378,851,041
|
VUPFJSANUVCERN-VIFPVBQESA-N
| 253.35
| 1.552
| 0
| 10
|
CDAE
| null |
CCC[C@@H](CNc1ncnc(NN)c1CC)OC
| true
|
CCCC(CC)CCC1CCCC(CC)C1CC
|
c1cncnc1
| 253.35
| 73.4148
| 1.5516
| 6
| 3
|
OCC1(CO)CCCCN1C[C@@H]1CC[C@H]1C(F)(F)F
| 2,224,466,980
|
ZJZDPZGYFGICIE-WDEREUQCSA-N
| 281.318
| 1.784
| 0
| 10
|
CDAE
| null |
OCC1(CO)CCCCN1C[C@@H]1CC[C@H]1C(F)(F)F
| true
|
CCC1(CC)CCCCC1CC1CCC1C(C)(C)C
|
C1CCN(CC2CCC2)CC1
| 281.318
| 64.5956
| 1.7842
| 3
| 2
|
Cc1cc(Cl)nc(NC[C@H](O)CF)c1C(=O)O
| 2,252,830,802
|
IJGHMSIGSSEMGA-ZCFIWIBFSA-N
| 262.668
| 1.484
| 0
| 10
|
CDAE
| null |
Cc1cc(Cl)nc(NC[C@H](O)CF)c1C(=O)O
| true
|
CCC(C)CCC1CC(C)CC(C)C1C(C)C
|
c1ccncc1
| 262.668
| 61.4148
| 1.48392
| 4
| 3
|
O=C(O)C1CCC(NC(=O)N2C[C@@H]3CC=CC[C@@H]32)CC1
| 2,177,146,265
|
JCKDZFMFGZFVCR-MVKMKZAISA-N
| 278.352
| 1.99
| 0
| 10
|
CDAE
| null |
O=C(O)C1CCC(NC(=O)N2C[C@@H]3CC=CC[C@@H]32)CC1
| true
|
CC(C)C1CCC(CC(C)C2CC3CCCCC32)CC1
|
O=C(NC1CCCCC1)N1CC2CC=CCC21
| 278.352
| 74.2715
| 1.9898
| 2
| 2
|
Cc1nc(NN)sc1CN1CC(C)(C)OC[C@@H]1C
| 2,256,726,387
|
IHSYTGGSRUZNDA-QMMMGPOBSA-N
| 270.402
| 1.736
| 0
| 10
|
CDAE
| null |
Cc1nc(NN)sc1CN1CC(C)(C)OC[C@@H]1C
| true
|
CCC1CC(C)C(CC2CC(C)(C)CCC2C)C1
|
c1ncc(CN2CCOCC2)s1
| 270.402
| 74.5641
| 1.73642
| 6
| 2
|
CCC1(NC(=O)CN2CCN(C3CC3)C2=O)CCCC1
| 615,684,972
|
LZDLJDCGVOSTHJ-UHFFFAOYSA-N
| 279.384
| 1.725
| 0
| 10
|
CDAE
| null |
CCC1(NC(=O)CN2CCN(C3CC3)C2=O)CCCC1
| true
|
CCC1(CC(C)CC2CCC(C3CC3)C2C)CCCC1
|
O=C(CN1CCN(C2CC2)C1=O)NC1CCCC1
| 279.384
| 76.3297
| 1.7254
| 2
| 1
|
O=C(NCC[C@@H](O)CCO)c1cc2c(s1)CCC2
| 2,326,772,278
|
IFBOSOQZDNDYFE-SNVBAGLBSA-N
| 269.366
| 1.1
| 0
| 10
|
CDAE
| null |
O=C(NCC[C@@H](O)CCO)c1cc2c(s1)CCC2
| true
|
CCCC(C)CCCC(C)C1CC2CCCC2C1
|
c1cc2c(s1)CCC2
| 269.366
| 71.0038
| 1.1
| 4
| 3
|
CC(C)(C)C[C@@H](N)CCN[C@H]1COC2(COC2)C1
| 2,258,416,683
|
CKQIEDAYJYNEAO-NWDGAFQWSA-N
| 256.39
| 1.288
| 0
| 10
|
CDAE
| null |
CC(C)(C)C[C@@H](N)CCN[C@H]1COC2(COC2)C1
| true
|
CC(CCCC1CCC2(CCC2)C1)CC(C)(C)C
|
C1COC2(C1)COC2
| 256.39
| 72.5741
| 1.2875
| 4
| 2
|
COC(=O)c1cccc(C(=O)N[C@H]2CCN(C)[C@@H]2C)c1
| 928,449,549
|
CDWPKJKICXJGDE-MFKMUULPSA-N
| 276.336
| 1.296
| 0
| 10
|
CDAE
| null |
COC(=O)c1cccc(C(=O)N[C@H]2CCN(C)[C@@H]2C)c1
| true
|
CCC(C)C1CCCC(C(C)CC2CCC(C)C2C)C1
|
O=C(NC1CCNC1)c1ccccc1
| 276.336
| 75.7447
| 1.2956
| 4
| 1
|
CCN=c1nc(C)c(C(=O)N[C@@H](CC)C(C)C)c[nH]1
| 2,113,180,676
|
KIDDPGNUOABPRA-LBPRGKRZSA-N
| 264.373
| 1.803
| 0
| 10
|
CDAE
| null |
CCN=c1nc(C)c(C(=O)N[C@@H](CC)C(C)C)c[nH]1
| true
|
CCCC1CCC(C(C)CC(CC)C(C)C)C(C)C1
|
N=c1nccc[nH]1
| 264.373
| 75.8119
| 1.80312
| 3
| 2
|
COC[C@@]1(C(=O)N[C@H](C)c2ccncc2OC)CCOC1
| 451,012,653
|
GUEJASCBGDPTER-ABAIWWIYSA-N
| 294.351
| 1.321
| 0
| 10
|
CDAE
| null |
COC[C@@]1(C(=O)N[C@H](C)c2ccncc2OC)CCOC1
| true
|
CCCC1(C(C)CC(C)C2CCCCC2CC)CCCC1
|
O=C(NCc1ccncc1)C1CCOC1
| 294.351
| 77.0917
| 1.3205
| 5
| 1
|
Cc1ccnc([C@@]2(C(=O)O)C[C@H](C)O[C@H](C)C2)n1
| 724,236,569
|
ABTGAWIFEBBAQM-IWIIMEHWSA-N
| 250.298
| 1.695
| 0
| 10
|
CDAE
| null |
Cc1ccnc([C@]2(C(=O)O)C[C@@H](C)O[C@@H](C)C2)n1
| false
|
CC1CCCC(C2(C(C)C)CC(C)CC(C)C2)C1
|
c1cnc(C2CCOCC2)nc1
| 250.298
| 65.3258
| 1.69482
| 4
| 1
|
CCN(C)CCCN1C[C@H](C(F)(F)F)CC[C@H]1CN
| 2,129,782,903
|
ONYDKZKFTJTERG-NEPJUHHUSA-N
| 281.366
| 1.93
| 0
| 10
|
CDAE
| null |
CCN(C)CCCN1C[C@H](C(F)(F)F)CC[C@H]1CN
| true
|
CCC(C)CCCC1CC(C(C)(C)C)CCC1CC
|
C1CCNCC1
| 281.366
| 70.9824
| 1.9298
| 3
| 1
|
CN1CCC[C@@H](COC2(c3ccccn3)CNC2)C1
| 2,121,257,528
|
LAKNXPRULLVQRX-CYBMUJFWSA-N
| 261.369
| 1.239
| 0
| 10
|
CDAE
| null |
CN1CCC[C@@H](COC2(c3ccccn3)CNC2)C1
| true
|
CC1CCCC(CCC2(C3CCCCC3)CCC2)C1
|
c1ccc(C2(OCC3CCCNC3)CNC2)nc1
| 261.369
| 74.9577
| 1.2385
| 4
| 1
|
CCOC(=O)C(F)(F)C(=O)N1CCCSCC1
| 304,402,517
|
BMBCUXABZBZEKC-UHFFFAOYSA-N
| 267.297
| 1.15
| 0
| 10
|
CDAE
| null |
CCOC(=O)C(F)(F)C(=O)N1CCCSCC1
| true
|
CCCC(C)C(C)(C)C(C)C1CCCCCC1
|
C1CNCCSC1
| 267.297
| 60.102
| 1.1503
| 4
| 0
|
CP(C)(=O)[C@@H]1CCCN1C(=O)c1ncccc1C(=O)O
| 2,164,508,286
|
OABIHJHTUKNWFG-SNVBAGLBSA-N
| 296.263
| 1.965
| 0
| 10
|
CDAE
| null |
CP(C)(=O)[C@@H]1CCCN1C(=O)c1ncccc1C(=O)O
| true
|
CC(C)C1CCCCC1C(C)C1CCCC1C(C)(C)C
|
O=C(c1ccccn1)N1CCCC1
| 296.263
| 74.7093
| 1.9646
| 4
| 1
|
CC[C@@](C)(C(=O)N1CC[C@@H](C2OCCO2)C1)C(F)F
| 1,900,093,119
|
CGJGLPPIEBKTAD-NOZJJQNGSA-N
| 277.311
| 1.889
| 0
| 10
|
CDAE
| null |
CC[C@@](C)(C(=O)N1CC[C@@H](C2OCCO2)C1)C(F)F
| true
|
CCC(C)(C(C)C)C(C)C1CCC(C2CCCC2)C1
|
C1CC(C2OCCO2)CN1
| 277.311
| 64.781
| 1.8892
| 3
| 0
|
CC(C)N1CC[C@@](CN)(N2CC(C)(C)C2(C)C)C1
| 708,553,847
|
VZLQOCJZXFXZCH-HNNXBMFYSA-N
| 253.434
| 1.918
| 0
| 10
|
CDAE
| null |
CC(C)N1CC[C@@](CN)(N2CC(C)(C)C2(C)C)C1
| true
|
CCC1(C2CC(C)(C)C2(C)C)CCC(C(C)C)C1
|
C1CN(C2CCNC2)C1
| 253.434
| 77.6774
| 1.9184
| 3
| 1
|
CC(C)[C@H](O)C(C)(C)CNC(=O)[C@@H]1CC[C@H](C(N)=O)C1
| 897,192,706
|
JBXKTXNXSBUTJS-TUAOUCFPSA-N
| 284.4
| 1.047
| 0
| 10
|
CDAE
| null |
CC(C)[C@H](O)C(C)(C)CNC(=O)[C@@H]1CC[C@H](C(N)=O)C1
| true
|
CC(C)C1CCC(C(C)CCC(C)(C)C(C)C(C)C)C1
|
C1CCCC1
| 284.4
| 77.6609
| 1.0473
| 3
| 3
|
Cc1cc(CN(C)CCCNC(=O)CC(C)(F)F)on1
| 1,265,031,972
|
DZPAFBJABUWOBG-UHFFFAOYSA-N
| 289.326
| 1.966
| 0
| 10
|
CDAE
| null |
Cc1cc(CN(C)CCCNC(=O)CC(C)(F)F)on1
| true
|
CC(CCCCC(C)CC(C)(C)C)CC1CCC(C)C1
|
c1cnoc1
| 289.326
| 70.4387
| 1.96642
| 4
| 1
|
Cc1ccccc1C[C@@H](O)[C@@H]1COC2(CN)CC1C2
| 2,342,982,951
|
MKRAMKLMWJZVGY-LVDPKSTMSA-N
| 261.365
| 1.652
| 0
| 10
|
CDAE
| null |
Cc1ccccc1C[C@@H](O)[C@@H]1COC2(CN)CC1C2
| true
|
CCC12CCC(C(C)CC3CCCCC3C)C(C1)C2
|
c1ccc(CCC2COC3CC2C3)cc1
| 261.365
| 74.8412
| 1.65232
| 3
| 2
|
CCOC(=O)c1cc(N[C@@H](C)C(=O)NC)c(F)cc1N
| 50,031,529
|
LGZMSLNQLCSWIG-ZETCQYMHSA-N
| 283.303
| 1.131
| 0
| 10
|
CDAE
| null |
CCOC(=O)c1cc(N[C@@H](C)C(=O)NC)c(F)cc1N
| true
|
CCCC(C)C1CC(CC(C)C(C)CC)C(C)CC1C
|
c1ccccc1
| 283.303
| 73.9203
| 1.131
| 5
| 3
|
CCN(C(=O)c1ccc(NC)nn1)[C@@H](C)COC
| 50,774,699
|
VTFDNLWRIHGHTH-VIFPVBQESA-N
| 252.318
| 1.015
| 0
| 10
|
CDAE
| null |
CCN(C(=O)c1ccc(NC)nn1)[C@@H](C)COC
| true
|
CCCC(C)C(CC)C(C)C1CCC(CC)CC1
|
c1ccnnc1
| 252.318
| 69.6272
| 1.0153
| 5
| 1
|
CC[C@H]1COC[C@H]1N(C)C(=O)N[C@H](CC(C)C)C(=O)O
| 688,157,450
|
JAOGOWISLHIZBT-QJPTWQEYSA-N
| 286.372
| 1.552
| 0
| 10
|
CDAE
| null |
CC[C@H]1COC[C@H]1N(C)C(=O)N[C@H](CC(C)C)C(=O)O
| true
|
CCC1CCCC1C(C)C(C)CC(CC(C)C)C(C)C
|
C1CCOC1
| 286.372
| 75.5615
| 1.5521
| 3
| 2
|
CN[C@](CO)(CN1C[C@@H]2CC[C@H]2C1)CC1(C)CC1
| 2,086,559,693
|
IHWURVWWTLZQEX-YDHLFZDLSA-N
| 252.402
| 1.469
| 0
| 10
|
CDAE
| null |
CN[C@](CO)(CN1C[C@@H]2CC[C@H]2C1)CC1(C)CC1
| true
|
CCC(CC)(CC1CC2CCC2C1)CC1(C)CC1
|
C(CC1CC1)CN1CC2CCC2C1
| 252.402
| 73.4885
| 1.4689
| 3
| 2
|
Cc1ccc(CC(=O)[C@H](O)[C@@]2(C)CCCN2)cc1C
| 1,892,502,172
|
UOYTZHGRAMAXGS-JKSUJKDBSA-N
| 261.365
| 1.918
| 0
| 10
|
CDAE
| null |
Cc1ccc(CC(=O)[C@H](O)[C@@]2(C)CCCN2)cc1C
| true
|
CC1CCC(CC(C)C(C)C2(C)CCCC2)CC1C
|
O=C(Cc1ccccc1)CC1CCCN1
| 261.365
| 76.2755
| 1.91804
| 3
| 2
|
O[C@@H]1CC(F)(F)C[C@H]1N1CCC[C@@H]2COCC[C@@H]21
| 2,069,464,356
|
SHIASPYPMPPGPD-WRWGMCAJSA-N
| 261.312
| 1.646
| 0
| 10
|
CDAE
| null |
O[C@@H]1CC(F)(F)C[C@H]1N1CCC[C@@H]2COCC[C@@H]21
| true
|
CC1CC(C)(C)CC1C1CCCC2CCCCC21
|
C1CCC(N2CCCC3COCCC32)C1
| 261.312
| 62.6298
| 1.6459
| 3
| 1
|
COc1ccc(CN(C)CC2(O)CC(C)C2)cn1
| 2,037,338,480
|
RWYPLUDZWMFIKS-UHFFFAOYSA-N
| 250.342
| 1.683
| 0
| 10
|
CDAE
| null |
COc1ccc(CN(C)CC2(O)CC(C)C2)cn1
| true
|
CCC1CCC(CC(C)CC2(C)CC(C)C2)CC1
|
c1cncc(CNCC2CCC2)c1
| 250.342
| 70.4708
| 1.683
| 4
| 1
|
CCOC(=O)[C@@](C)(N)CCN(C)CC12CC(C)(CO1)C2
| 2,194,277,353
|
XBBCRBWOFAMIJM-SLTAFYQDSA-N
| 284.4
| 1.158
| 0
| 10
|
CDAE
| null |
CCOC(=O)[C@@](C)(N)CCN(C)CC12CC(C)(CO1)C2
| true
|
CCCC(C)C(C)(C)CCC(C)CC12CCC(C)(C1)C2
|
C1OC2CC1C2
| 284.4
| 77.3634
| 1.1579
| 5
| 1
|
CC[C@]1(C)C[C@H](NC(=O)C[C@@H](N)C2CCCC2)CO1
| 2,132,920,897
|
HWGYAVYAIYHJCL-GZBFAFLISA-N
| 268.401
| 1.968
| 0
| 10
|
CDAE
| null |
CC[C@]1(C)C[C@H](NC(=O)C[C@@H](N)C2CCCC2)CO1
| true
|
CCC1(C)CCC(CC(C)CC(C)C2CCCC2)C1
|
O=C(CCC1CCCC1)NC1CCOC1
| 268.401
| 75.7461
| 1.9678
| 3
| 2
|
COCCN(CCF)C(=O)N1CC[C@@H](C(=O)O)[C@@H](C)C1
| 700,384,808
|
JCRVZGDBVBTAGS-WDEREUQCSA-N
| 290.335
| 1.067
| 0
| 10
|
CDAE
| null |
COCCN(CCF)C(=O)N1CC[C@@H](C(=O)O)[C@@H](C)C1
| true
|
CCCCC(CCC)C(C)C1CCC(C(C)C)C(C)C1
|
C1CCNCC1
| 290.335
| 71.2998
| 1.0669
| 3
| 1
|
CC(C)[C@](C)(O)CNC(=O)NCCC1SCCS1
| 823,623,039
|
OQZHHJUEPPYHTR-GFCCVEGCSA-N
| 292.47
| 1.889
| 0
| 10
|
CDAE
| null |
CC(C)[C@](C)(O)CNC(=O)NCCC1SCCS1
| true
|
CC(CCCC1CCCC1)CCC(C)(C)C(C)C
|
C1CSCS1
| 292.47
| 80.1842
| 1.8888
| 4
| 3
|
O=C([C@H]1CCCCO1)N1CC2(CCOCC2)CC[C@H]1CO
| 1,775,191,184
|
UAENEYZKKUPOFN-UONOGXRCSA-N
| 297.395
| 1.336
| 0
| 10
|
CDAE
| null |
O=C([C@H]1CCCCO1)N1CC2(CCOCC2)CC[C@H]1CO
| true
|
CCC1CCC2(CCCCC2)CC1C(C)C1CCCCC1
|
O=C(C1CCCCO1)N1CCCC2(CCOCC2)C1
| 297.395
| 77.8978
| 1.3356
| 4
| 1
|
COCCNCCCN1CC[C@@H](c2ccncc2)C1
| 1,879,211,459
|
GIGGUGTUVDYPCB-OAHLLOKOSA-N
| 263.385
| 1.497
| 0
| 10
|
CDAE
| null |
COCCNCCCN1CC[C@@H](c2ccncc2)C1
| true
|
CCCCCCCCC1CCC(C2CCCCC2)C1
|
c1cc(C2CCNC2)ccn1
| 263.385
| 77.3977
| 1.497
| 4
| 1
|
CCN(Cc1cc(C(F)F)on1)[C@@H](C)CS(C)(=O)=O
| 1,969,593,927
|
SAWCLDYIWMXAMV-QMMMGPOBSA-N
| 296.339
| 1.867
| 0
| 10
|
CDAE
| null |
CCN(Cc1cc(C(F)F)on1)[C@@H](C)CS(C)(=O)=O
| true
|
CCC(CC1CCC(C(C)C)C1)C(C)CC(C)(C)C
|
c1cnoc1
| 296.339
| 66.7168
| 1.8672
| 5
| 0
|
CCN(CC)c1cc([C@H](N)COC2CC2)ncn1
| 2,040,386,316
|
SCSFCVPESGXZSI-LLVKDONJSA-N
| 250.346
| 1.502
| 0
| 10
|
CDAE
| null |
CCN(CC)c1cc([C@H](N)COC2CC2)ncn1
| true
|
CCC(CC)C1CCCC(C(C)CCC2CC2)C1
|
c1cc(CCOC2CC2)ncn1
| 250.346
| 71.4954
| 1.5016
| 5
| 1
|
NCc1cc(C(=O)N[C@H]2CCO[C@@H]2C2CC2)co1
| 2,033,217,970
|
DNJMTCXEABUBMY-NWDGAFQWSA-N
| 250.298
| 1.036
| 0
| 10
|
CDAE
| null |
NCc1cc(C(=O)N[C@H]2CCO[C@@H]2C2CC2)co1
| true
|
CCC1CCC(C(C)CC2CCCC2C2CC2)C1
|
O=C(NC1CCOC1C1CC1)c1ccoc1
| 250.298
| 64.9346
| 1.0356
| 4
| 2
|
C[C@]1(O)CCC[C@@]1(C)N1CC[C@H](O)C(F)(F)CC1
| 2,032,671,172
|
FTEKKAJCORLVBG-TUAOUCFPSA-N
| 263.328
| 1.772
| 0
| 10
|
CDAE
| null |
C[C@]1(O)CCC[C@@]1(C)N1CC[C@H](O)C(F)(F)CC1
| true
|
CC1CCC(C2(C)CCCC2(C)C)CCC1(C)C
|
C1CCCN(C2CCCC2)CC1
| 263.328
| 64.6406
| 1.772
| 3
| 2
|
CN[C@@H](C[C@@]1(C)CC1(F)F)C1(O)CC(n2ccnc2)C1
| 2,182,163,339
|
PASWYXMOLHLPDS-ZFQMDJOTSA-N
| 285.338
| 1.973
| 0
| 10
|
CDAE
| null |
CN[C@@H](C[C@@]1(C)CC1(F)F)C1(O)CC(n2ccnc2)C1
| true
|
CCC(CC1(C)CC1(C)C)C1(C)CC(C2CCCC2)C1
|
c1cn(C2CC(CCC3CC3)C2)cn1
| 285.338
| 70.5835
| 1.9725
| 4
| 2
|
COc1cc([C@@H](NN)c2cc(Cl)cnc2OC)ncn1
| 2,232,995,303
|
QPHQNWGZBLSAIZ-NSHDSACASA-N
| 295.73
| 1.095
| 0
| 10
|
CDAE
| null |
COc1cc([C@@H](NN)c2cc(Cl)cnc2OC)ncn1
| true
|
CCC1CCCC(C(CC)C2CC(C)CCC2CC)C1
|
c1cncc(Cc2ccncn2)c1
| 295.73
| 73.5491
| 1.0949
| 7
| 2
|
CN[C@H](COC1CC(C(C)(C)C)C1)c1ncnn1C
| 2,126,489,148
|
CUCDVGSHPTVTGD-HTAVTVPLSA-N
| 266.389
| 1.917
| 0
| 10
|
CDAE
| null |
CN[C@H](COC1CC(C(C)(C)C)C1)c1ncnn1C
| true
|
CCC(CCC1CC(C(C)(C)C)C1)C1CCCC1C
|
c1n[nH]c(CCOC2CCC2)n1
| 266.389
| 74.7227
| 1.9169
| 5
| 1
|
CN[C@H](C)c1ccn(CCCCS(=O)(=O)O)c1
| 689,051,726
|
ASPWBVITSCHINS-SNVBAGLBSA-N
| 260.359
| 1.437
| 0
| 10
|
CDAE
| null |
CN[C@H](C)c1ccn(CCCCS(=O)(=O)O)c1
| true
|
CCC(C)C1CCC(CCCCC(C)(C)C)C1
|
c1cc[nH]c1
| 260.359
| 67.5563
| 1.4365
| 4
| 2
|
CCN=c1[nH]c([C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)nc2c1COC2
| 2,134,384,115
|
HHFYTGOGKQQZNK-PBZVATCTSA-N
| 257.337
| 1.73
| 0
| 10
|
CDAE
| null |
CCN=c1[nH]c([C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)nc2c1COC2
| false
|
CCCC1CC(C2C3CC4C(C3)C42)CC2CCCC12
|
N=c1[nH]c(C2C3CC4C(C3)C42)nc2c1COC2
| 257.337
| 69.1197
| 1.7299
| 3
| 1
|
CC[C@@](CO)(CN(C)C[C@H]1CCC2(CC2)CO1)NC
| 2,142,656,364
|
GFXMZAWGCOQIHM-HIFRSBDPSA-N
| 270.417
| 1.238
| 0
| 10
|
CDAE
| null |
CC[C@@](CO)(CN(C)C[C@H]1CCC2(CC2)CO1)NC
| true
|
CCC(CC)(CC)CC(C)CC1CCC2(CC1)CC2
|
C1COCC2(C1)CC2
| 270.417
| 77.3055
| 1.2379
| 4
| 2
|
CCOC1(CNC(=O)NCC[C@H](CC)C(=O)O)CC1
| 2,110,259,330
|
GOAVVAPTLNNRRB-JTQLQIEISA-N
| 272.345
| 1.356
| 0
| 10
|
CDAE
| null |
CCOC1(CNC(=O)NCC[C@H](CC)C(=O)O)CC1
| true
|
CCCC1(CCC(C)CCCC(CC)C(C)C)CC1
|
C1CC1
| 272.345
| 71.0262
| 1.3556
| 3
| 3
|
Cc1sc(=NC[C@H](O)C(C)(C)C)[nH]c1C(=O)O
| 649,389,424
|
LXYYDYYRLQUTOF-ZETCQYMHSA-N
| 258.343
| 1.391
| 0
| 10
|
CDAE
| null |
Cc1sc(=NC[C@H](O)C(C)(C)C)[nH]c1C(=O)O
| true
|
CC(C)C1CC(CCC(C)C(C)(C)C)CC1C
|
N=c1[nH]ccs1
| 258.343
| 66.2578
| 1.39052
| 4
| 3
|
CN(CC(=O)N1CCNC1=O)[C@H]1CCCC2(CC2)C1
| 1,883,432,740
|
OHLGXCDMWDBJJB-NSHDSACASA-N
| 265.357
| 1.193
| 0
| 10
|
CDAE
| null |
CN(CC(=O)N1CCNC1=O)[C@H]1CCCC2(CC2)C1
| true
|
CC(CC(C)C1CCCC1C)C1CCCC2(CC2)C1
|
O=C(CNC1CCCC2(CC2)C1)N1CCNC1=O
| 265.357
| 71.6647
| 1.1928
| 3
| 1
|
CCc1nn(C)cc1[C@H](NN)c1ncccc1Cl
| 2,072,275,969
|
CZBZZXOQARDQCR-NSHDSACASA-N
| 265.748
| 1.584
| 0
| 10
|
CDAE
| null |
CCc1nn(C)cc1[C@H](NN)c1ncccc1Cl
| true
|
CCC1CC(C)CC1C(CC)C1CCCCC1C
|
c1ccc(Cc2cn[nH]c2)nc1
| 265.748
| 70.9991
| 1.5836
| 5
| 2
|
CN1CCN(C)[C@@H](C[C@H](O)c2ccc(OCF)cc2)C1
| 2,295,858,516
|
VKFSXEDCUCWFEJ-ZFWWWQNUSA-N
| 282.359
| 1.662
| 0
| 10
|
CDAE
| null |
CN1CCN(C)[C@@H](C[C@H](O)c2ccc(OCF)cc2)C1
| true
|
CCCC1CCC(C(C)CC2CC(C)CCC2C)CC1
|
c1ccc(CCC2CNCCN2)cc1
| 282.359
| 76.5368
| 1.6617
| 4
| 1
|
CC(C)(C)CCC(=O)N1CCC(C2(O)CNC2)CC1
| 2,120,421,205
|
DDMCVZGXKGJIHS-UHFFFAOYSA-N
| 268.401
| 1.386
| 0
| 10
|
CDAE
| null |
CC(C)(C)CCC(=O)N1CCC(C2(O)CNC2)CC1
| true
|
CC(CCC(C)(C)C)C1CCC(C2(C)CCC2)CC1
|
C1CC(C2CNC2)CCN1
| 268.401
| 75.8125
| 1.3856
| 3
| 2
|
COC[C@@H]1CC[C@@]1(NC[C@@]1(C)CCCOC1)C(=O)O
| 2,350,075,844
|
YCGOAZHCQNDPBI-YUTCNCBUSA-N
| 271.357
| 1.273
| 0
| 10
|
CDAE
| null |
COC[C@@H]1CC[C@@]1(NC[C@@]1(C)CCCOC1)C(=O)O
| true
|
CCCC1CCC1(CCC1(C)CCCCC1)C(C)C
|
C1COCC(CNC2CCC2)C1
| 271.357
| 71.1295
| 1.2725
| 4
| 2
|
CC[C@@H]1CC[C@@H](c2noc([C@@H]3C[C@H](O)CN3)n2)C1
| 131,792,989
|
KPEBRQYUZIPBAZ-ZNSHCXBVSA-N
| 251.33
| 1.759
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CC[C@@H](c2noc([C@@H]3C[C@H](O)CN3)n2)C1
| true
|
CCC1CCC(C2CCC(C3CCC(C)C3)C2)C1
|
C1CCC(c2noc(C3CCCN3)n2)C1
| 251.33
| 66.0385
| 1.7586
| 5
| 2
|
c1c(CCNC2CC2)nnn1CC12CCC(CC1)O2
| 1,876,586,761
|
GHNUTVHNVVLRHS-UHFFFAOYSA-N
| 262.357
| 1.284
| 0
| 10
|
CDAE
| null |
c1c(CCNC2CC2)nnn1CC12CCC(CC1)O2
| true
|
C(CC1CC1)CC1CCC(CC23CCC(CC2)C3)C1
|
c1c(CCNC2CC2)nnn1CC12CCC(CC1)O2
| 262.357
| 70.8227
| 1.2842
| 5
| 1
|
CCCN[C@@H]1CCN(C)[C@@]12C[C@H]1[C@H]3CC[C@@H](O3)[C@H]12
| 2,310,677,041
|
IBGRHMJCUHNONU-ZYIYBEKCSA-N
| 250.386
| 1.626
| 0
| 10
|
CDAE
| null |
CCCN[C@@H]1CCN(C)[C@@]12C[C@@H]1[C@H]2[C@H]2CC[C@H]1O2
| false
|
CCCCC1CCC(C)C12CC1C3CCC(C3)C12
|
C1CNC2(C1)CC1C3CCC(O3)C12
| 250.386
| 71.5517
| 1.6262
| 3
| 1
|
CC(C)[C@@H]1CN(S(=O)(=O)C[C@H](C)C2CC2)CC[C@@H]1N
| 2,114,485,786
|
IBMCWVOMEWFCEK-UBHSHLNASA-N
| 288.457
| 1.668
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CN(S(=O)(=O)C[C@H](C)C2CC2)CC[C@@H]1N
| true
|
CC(C)C1CC(C(C)(C)CC(C)C2CC2)CCC1C
|
O=S(=O)(CCC1CC1)N1CCCCC1
| 288.457
| 78.1682
| 1.6675
| 3
| 1
|
CCN(CC)[C@](C)(CC)[C@H](O)[C@H](C)S(=O)(=O)N(C)C
| 2,089,496,982
|
XIWYHIIMVYUNCL-YNEHKIRRSA-N
| 294.461
| 1.138
| 0
| 10
|
CDAE
| null |
CCN(CC)[C@](C)(CC)[C@H](O)[C@H](C)S(=O)(=O)N(C)C
| true
|
CCC(CC)C(C)(CC)C(C)C(C)C(C)(C)C(C)C
| 294.461
| 79.6926
| 1.1377
| 4
| 1
|
|
NCC1CC(CC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)C1
| 1,971,738,338
|
QWZCXYHSQOKNMQ-XZRMVJILSA-N
| 278.396
| 1.435
| 0
| 10
|
CDAE
| null |
NCC1CC(CC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)C1
| true
|
CCC1CC(CC(C)CC2C3CCCC3C23CCC3)C1
|
O=C(CC1CCC1)NC1C2CCOC2C12CCC2
| 278.396
| 75.9471
| 1.4352
| 3
| 2
|
CC[C@H](C)NCc1coc(N2CCO[C@H](C)C2)n1
| 2,222,890,054
|
XRVGHFZXERURDJ-WDEREUQCSA-N
| 253.346
| 1.788
| 0
| 10
|
CDAE
| null |
CC[C@H](C)NCc1coc(N2CCO[C@H](C)C2)n1
| true
|
CCC(C)CCC1CCC(C2CCCC(C)C2)C1
|
c1coc(N2CCOCC2)n1
| 253.346
| 70.7227
| 1.7878
| 5
| 1
|
CC1(C)CC[C@H](COC(=O)[C@@H]2NC[C@@H]3C[C@@H]32)OC1
| 2,076,733,450
|
ADJKNCLZABYOAO-WHOHXGKFSA-N
| 253.342
| 1.343
| 0
| 10
|
CDAE
| null |
CC1(C)CC[C@H](COC(=O)[C@@H]2NC[C@@H]3C[C@@H]32)OC1
| true
|
CC(CCC1CCC(C)(C)CC1)C1CCC2CC21
|
O=C(OCC1CCCCO1)C1NCC2CC21
| 253.342
| 67.1017
| 1.3427
| 4
| 1
|
CN(C[C@@H](O)CC1(C(=O)O)CCCCC1)C1CC1
| 311,202,196
|
IDUPPXMSTSSKDM-LBPRGKRZSA-N
| 255.358
| 1.867
| 0
| 10
|
CDAE
| null |
CN(C[C@@H](O)CC1(C(=O)O)CCCCC1)C1CC1
| true
|
CC(CC(C)C1CC1)CC1(C(C)C)CCCCC1
|
C1CCC(CCCNC2CC2)CC1
| 255.358
| 69.4296
| 1.8667
| 3
| 2
|
C[C@@H]1CC[C@](OCCC(=O)O)(c2ccc(F)cn2)CN1
| 2,291,501,694
|
HKOYBEFZECZSEB-QMTHXVAHSA-N
| 282.315
| 1.679
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@](OCCC(=O)O)(c2ccc(F)cn2)CN1
| true
|
CC(C)CCCC1(C2CCC(C)CC2)CCC(C)CC1
|
c1ccc(C2CCCNC2)nc1
| 282.315
| 70.7765
| 1.6792
| 4
| 2
|
Nc1cccc(CC(=O)N2[C@H]3CC[C@H](O)[C@H]2CC3)c1
| 2,229,874,272
|
QEHLYVJSLQDYKR-MCIONIFRSA-N
| 260.337
| 1.326
| 0
| 10
|
CDAE
| null |
Nc1cccc(CC(=O)N2[C@@H]3CC[C@@H]2[C@@H](O)CC3)c1
| false
|
CC1CCCC(CC(C)C2C3CCC(C)C2CC3)C1
|
O=C(Cc1ccccc1)N1C2CCCC1CC2
| 260.337
| 73.4552
| 1.3256
| 3
| 2
|
Cn1cc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(F)(F)C3)cn1
| 627,723,618
|
UEFWLEPNGQCVCC-UWVGGRQHSA-N
| 298.293
| 1.147
| 0
| 10
|
CDAE
| null |
Cn1cc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(F)(F)C3)cn1
| true
|
CC1CCC(CC(C)C(C)C2C3CCC2CC(C)(C)C3)C1
|
O=C(Nc1cn[nH]c1)C(=O)N1C2CCCC1CC2
| 298.293
| 69.6747
| 1.1473
| 4
| 1
|
O[C@@H](CN1CCN(c2ccc(F)cn2)CC1)C(F)(F)F
| 359,580,135
|
UQFYBDLJVSKQHC-JTQLQIEISA-N
| 293.264
| 1.266
| 0
| 10
|
CDAE
| null |
O[C@@H](CN1CCN(c2ccc(F)cn2)CC1)C(F)(F)F
| true
|
CC1CCC(C2CCC(CC(C)C(C)(C)C)CC2)CC1
|
c1ccc(N2CCNCC2)nc1
| 293.264
| 64.9098
| 1.2659
| 4
| 1
|
COCCN(Cc1c(F)cccc1Cl)C1CNC1
| 2,042,132,697
|
JDMOJQSASBXHPO-UHFFFAOYSA-N
| 272.751
| 1.899
| 0
| 10
|
CDAE
| null |
COCCN(Cc1c(F)cccc1Cl)C1CNC1
| true
|
CCCCC(CC1C(C)CCCC1C)C1CCC1
|
c1ccc(CNC2CNC2)cc1
| 272.751
| 70.3537
| 1.8993
| 3
| 1
|
CCC(CC)N1CCN(C[C@H](C(=N)N)C(F)(F)F)CC1
| 2,165,043,844
|
PJDRRJBRRQCSJA-LLVKDONJSA-N
| 294.365
| 1.907
| 0
| 10
|
CDAE
| null |
CCC(CC)N1CCN(C[C@H](C(=N)N)C(F)(F)F)CC1
| true
|
CCC(CC)C1CCC(CC(C(C)C)C(C)(C)C)CC1
|
C1CNCCN1
| 294.365
| 73.8421
| 1.90707
| 3
| 2
|
CCO[C@H]1CCCC[C@H]1NC(=O)CCCC1CNC1
| 2,105,774,947
|
QVCQTHFUIRTKNK-KGLIPLIRSA-N
| 268.401
| 1.84
| 0
| 10
|
CDAE
| null |
CCO[C@H]1CCCC[C@H]1NC(=O)CCCC1CNC1
| true
|
CCCC1CCCCC1CC(C)CCCC1CCC1
|
O=C(CCCC1CNC1)NC1CCCCC1
| 268.401
| 76.0234
| 1.84
| 3
| 2
|
NC[C@]12CN(C(=O)C34CCC(CC3)CC4)C[C@@H]1CCO2
| 2,175,182,619
|
MLHPRQWTMHDNMU-FQSHHYAASA-N
| 278.396
| 1.533
| 0
| 10
|
CDAE
| null |
NC[C@]12CN(C(=O)C34CCC(CC3)CC4)C[C@@H]1CCO2
| true
|
CCC12CCCC1CC(C(C)C13CCC(CC1)CC3)C2
|
O=C(N1CC2CCOC2C1)C12CCC(CC1)CC2
| 278.396
| 76.0494
| 1.533
| 3
| 1
|
CN(CC12CCOC(CN)(C1)C2)[C@@H]1CC[C@H]2C[C@H]21
| 2,058,962,959
|
GOKLNAFYNZVJEP-JIPNABBHSA-N
| 250.386
| 1.615
| 0
| 10
|
CDAE
| null |
CN(CC12CCOC(CN)(C1)C2)[C@@H]1CC[C@H]2C[C@H]21
| true
|
CCC12CCCC(CC(C)C3CCC4CC43)(C1)C2
|
C1CC2(CNC3CCC4CC43)CC(C2)O1
| 250.386
| 71.2704
| 1.6147
| 3
| 1
|
CCNCC[S@](=O)C[C@@H](C)N1CCCCCC1
| 2,251,701,698
|
PCRAOWPMFWDLMX-DYVFJYSZSA-N
| 260.447
| 1.609
| 0
| 10
|
CDAE
| null |
CCNCC[S@](=O)C[C@@H](C)N1CCCCCC1
| true
|
CCCCCC(C)CC(C)C1CCCCCC1
|
C1CCCNCC1
| 260.447
| 75.9231
| 1.6091
| 3
| 1
|
CCC(CC)(CC)[C@@H](CCCS(C)(=O)=O)NN
| 2,011,186,956
|
DVTTYFALUAFDSK-LLVKDONJSA-N
| 264.435
| 1.86
| 0
| 10
|
CDAE
| null |
CCC(CC)(CC)[C@@H](CCCS(C)(=O)=O)NN
| true
|
CCC(CCCC(C)(C)C)C(CC)(CC)CC
| 264.435
| 73.3619
| 1.8595
| 4
| 2
|
|
CNC1(COCc2ccnc(OC)c2)CC(C)C1
| 2,047,630,486
|
QZBZODFTRXXKDU-UHFFFAOYSA-N
| 250.342
| 1.995
| 0
| 10
|
CDAE
| null |
CNC1(COCc2ccnc(OC)c2)CC(C)C1
| true
|
CCC1CCCC(CCCC2(CC)CC(C)C2)C1
|
c1cc(COCC2CCC2)ccn1
| 250.342
| 70.6337
| 1.9949
| 4
| 1
|
CC[C@H]1CN(C(=O)CC(C)(C)[C@H](C)N)CCN1C
| 2,065,707,731
|
OWLAZORAQHZFNH-RYUDHWBXSA-N
| 255.406
| 1.303
| 0
| 10
|
CDAE
| null |
CC[C@H]1CN(C(=O)CC(C)(C)[C@H](C)N)CCN1C
| true
|
CCC1CC(C(C)CC(C)(C)C(C)C)CCC1C
|
C1CNCCN1
| 255.406
| 75.3364
| 1.3025
| 3
| 1
|
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ocnc1C
| 259,770,575
|
HTZRKAVMPGJKHZ-NXEZZACHSA-N
| 266.297
| 1.445
| 0
| 10
|
CDAE
| null |
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ocnc1C
| true
|
CCC(C)C1CCCCC1CC(C)C1CCCC1C
|
O=C(NC1CCCCC1)c1cnco1
| 266.297
| 66.4682
| 1.44462
| 5
| 1
|
CC(C)c1nc(N(C)Cc2cn(C)nn2)sc1C=O
| 689,206,264
|
VBWAKWUQRZKYPO-UHFFFAOYSA-N
| 279.369
| 1.844
| 0
| 10
|
CDAE
| null |
CC(C)c1nc(N(C)Cc2cn(C)nn2)sc1C=O
| true
|
CCC1CC(C(C)CC2CCC(C)C2)CC1C(C)C
|
c1csc(NCc2c[nH]nn2)n1
| 279.369
| 74.7005
| 1.8439
| 7
| 0
|
CCc1c(C)nn(CCS(=O)(=O)CCOC)c1C
| 2,026,941,367
|
UFOGSPSOJZNCOY-UHFFFAOYSA-N
| 274.386
| 1.124
| 0
| 10
|
CDAE
| null |
CCc1c(C)nn(CCS(=O)(=O)CCOC)c1C
| true
|
CCCCC(C)(C)CCC1CC(C)C(CC)C1C
|
c1cn[nH]c1
| 274.386
| 71.6088
| 1.12354
| 5
| 0
|
C[C@@H](Cn1c(C2CCCC2)nc2c1CCNC2)[S@](C)=O
| 166,356,663
|
FYFKLDJWBVJUAU-PRWKNARSSA-N
| 295.452
| 1.953
| 0
| 10
|
CDAE
| null |
C[C@@H](Cn1c(C2CCCC2)nc2c1CCNC2)[S@](C)=O
| true
|
CC(C)C(C)CC1C2CCCCC2CC1C1CCCC1
|
C1CCC(c2nc3c([nH]2)CCNC3)C1
| 295.452
| 82.3751
| 1.9534
| 4
| 1
|
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