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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1nc(CNC[C@@H](O)CN2CCCCC2=O)sc1C
| 2,169,765,798
|
HJRKLXUGIRTQSU-GFCCVEGCSA-N
| 297.424
| 1.223
| 0
| 10
|
CDAE
| null |
Cc1nc(CNC[C@@H](O)CN2CCCCC2=O)sc1C
| true
|
CC(CCCC1CC(C)C(C)C1)CC1CCCCC1C
|
O=C1CCCCN1CCCNCc1nccs1
| 297.424
| 79.7325
| 1.22294
| 5
| 2
|
COc1ccnc(N2CCN([C@@H]3CCC[C@H]3O)CC2)c1
| 656,697,647
|
UFYGTNBBWSSZSC-ZIAGYGMSSA-N
| 277.368
| 1.126
| 0
| 10
|
CDAE
| null |
COc1ccnc(N2CCN([C@@H]3CCC[C@H]3O)CC2)c1
| true
|
CCC1CCCC(C2CCC(C3CCCC3C)CC2)C1
|
c1ccc(N2CCN(C3CCCC3)CC2)nc1
| 277.368
| 78.2208
| 1.1256
| 5
| 1
|
O=C(O)c1ccc(CNC[C@@H]2CCc3nccn3C2)s1
| 2,159,913,616
|
GETUPUIDNHYBEB-JTQLQIEISA-N
| 291.376
| 1.995
| 0
| 10
|
CDAE
| null |
O=C(O)c1ccc(CNC[C@@H]2CCc3nccn3C2)s1
| true
|
CC(C)C1CCC(CCCC2CCC3CCCC3C2)C1
|
c1csc(CNCC2CCc3nccn3C2)c1
| 291.376
| 77.023
| 1.995
| 5
| 2
|
CCN1CC[C@H]1CN[C@]1(C(=O)O)CCC[C@@H]2CC[C@@H]21
| 2,348,458,321
|
ZIPOCFKGZDNKAV-UKTARXLSSA-N
| 266.385
| 1.704
| 0
| 10
|
CDAE
| null |
CCN1CC[C@H]1CN[C@]1(C(=O)O)CCC[C@@H]2CC[C@@H]21
| true
|
CCC1CCC1CCC1(C(C)C)CCCC2CCC21
|
C1CC2CCC2C(NCC2CCN2)C1
| 266.385
| 74.0865
| 1.7037
| 3
| 2
|
Cc1cc(N(C)[C@@H](C)C2CCOCC2)nc(=N)[nH]1
| 2,062,459,112
|
OGIONGAWAIALFK-JTQLQIEISA-N
| 250.346
| 1.449
| 0
| 10
|
CDAE
| null |
Cc1cc(N(C)[C@@H](C)C2CCOCC2)nc(=N)[nH]1
| true
|
CC1CC(C)CC(C(C)C(C)C2CCCCC2)C1
|
N=c1nc(NCC2CCOCC2)cc[nH]1
| 250.346
| 70.5874
| 1.44889
| 4
| 2
|
N=c1[nH]n(-c2nnc([C@@H]3CCCO3)s2)cc1Cl
| 2,025,033,263
|
ORPLTIJIZCRLJJ-LURJTMIESA-N
| 271.733
| 1.641
| 0
| 10
|
CDAE
| null |
N=c1[nH]n(-c2nnc([C@@H]3CCCO3)s2)cc1Cl
| true
|
CC1CC(C2CCC(C3CCCC3)C2)CC1C
|
N=c1ccn(-c2nnc(C3CCCO3)s2)[nH]1
| 271.733
| 62.3784
| 1.64127
| 6
| 2
|
CC1(C)CO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@H]2[C@H](N)C3)C1
| 2,139,745,541
|
JDPARHRYXAOWLC-WJTVCTBASA-N
| 266.385
| 1.434
| 0
| 10
|
CDAE
| null |
CC1(C)CO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@H]2[C@H](N)C3)C1
| true
|
CC(CC1CC2CCC1C(C)C2)C1CCC(C)(C)C1
|
O=C(NC1CC2CCC1CC2)C1CCCO1
| 266.385
| 73.4921
| 1.4336
| 3
| 2
|
CN[C@H](c1ncnc2cccnc12)[C@@H](O)[C@@H](C)C(C)C
| 2,287,458,371
|
RKRFFQFRUJCKKN-VQISRLSMSA-N
| 274.368
| 1.938
| 0
| 10
|
CDAE
| null |
CN[C@H](c1ncnc2cccnc12)[C@@H](O)[C@@H](C)C(C)C
| true
|
CCC(C(C)C(C)C(C)C)C1CCCC2CCCCC21
|
c1cnc2cncnc2c1
| 274.368
| 79.1425
| 1.9383
| 5
| 2
|
CC1(C)[C@@H]2NCCC[C@H]2[C@H]1N1CCC(OCCO)CC1
| 693,680,673
|
SVAFRFPANKILFT-RBSFLKMASA-N
| 282.428
| 1.236
| 0
| 10
|
CDAE
| null |
CC1(C)[C@@H]2NCCC[C@H]2[C@H]1N1CCC(OCCO)CC1
| true
|
CCCCC1CCC(C2C3CCCCC3C2(C)C)CC1
|
C1CCN(C2CC3NCCCC32)CC1
| 282.428
| 79.7165
| 1.2363
| 4
| 2
|
CN([C@@H]1COc2ccccc2[C@@H]1N)[C@@H]1CCCOCC1
| 2,145,491,018
|
ONQAQOHOOXSSCU-XPKDYRNWSA-N
| 276.38
| 1.948
| 0
| 10
|
CDAE
| null |
CN([C@@H]1CCCOCC1)[C@@H]1COc2ccccc2[C@@H]1N
| false
|
CC(C1CCCCCC1)C1CCC2CCCCC2C1C
|
c1ccc2c(c1)CC(NC1CCCOCC1)CO2
| 276.38
| 78.8744
| 1.9483
| 4
| 1
|
CCC[C@](C)(CN)CN1CC[C@H](O)CCCC[C@H](O)C1
| 2,237,704,320
|
JTSYQRWOROVMKG-OWCLPIDISA-N
| 286.46
| 1.739
| 0
| 10
|
CDAE
| null |
CCC[C@](C)(CN)CN1CC[C@H](O)CCCC[C@H](O)C1
| true
|
CCCC(C)(CC)CC1CCC(C)CCCCC(C)C1
|
C1CCCCNCCCC1
| 286.46
| 83.608
| 1.7394
| 4
| 3
|
CS(=O)(=O)[C@H]1C[C@H](COC[C@H]2C[C@H](N)C23CCC3)C1
| 2,353,413,430
|
QQONEHSFHYWIDF-LPWJVIDDSA-N
| 287.425
| 1.344
| 0
| 10
|
CDAE
| null |
CS(=O)(=O)[C@H]1C[C@H](COC[C@H]2C[C@H](N)C23CCC3)C1
| true
|
CC1CC(CCCC2CC(C(C)(C)C)C2)C12CCC2
|
C1CC(COCC2CCC23CCC3)C1
| 287.425
| 74.5412
| 1.3437
| 4
| 1
|
CN(C)CC(C)(C)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)O
| 1,916,120,307
|
FMRBFTSAGCKVNK-NEPJUHHUSA-N
| 284.4
| 1.724
| 0
| 10
|
CDAE
| null |
CN(C)CC(C)(C)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)O
| true
|
CC(C)CC(C)(C)CC(C)C1CCCCCC1C(C)C
|
C1CCCCCC1
| 284.4
| 78.4765
| 1.7239
| 3
| 2
|
COc1ccc(N)c(S(=O)(=O)CCP(C)(C)=O)c1
| 2,084,164,545
|
VIBIBUUSTFMECZ-UHFFFAOYSA-N
| 291.309
| 1.674
| 0
| 10
|
CDAE
| null |
COc1ccc(N)c(S(=O)(=O)CCP(C)(C)=O)c1
| true
|
CCC1CCC(C)C(C(C)(C)CCC(C)(C)C)C1
|
c1ccccc1
| 291.309
| 73.7807
| 1.6738
| 5
| 1
|
CC[C@@H]1NCC[C@@H]1[C@@H](O)c1cnn2ccnc(C)c12
| 2,346,042,520
|
VDTXZDTVFPJISU-VHRBIJSZSA-N
| 260.341
| 1.459
| 0
| 10
|
CDAE
| null |
CC[C@@H]1NCC[C@@H]1[C@@H](O)c1cnn2ccnc(C)c12
| true
|
CCC1CCCC1C(C)C1CCC2CCCC(C)C21
|
c1cn2ncc(CC3CCNC3)c2cn1
| 260.341
| 72.8725
| 1.45922
| 5
| 2
|
COCC1(CC(=O)C2(O)[C@H]3CC[C@H]2CC(N)C3)CCC1
| 2,285,867,083
|
FXYZLLXSGJSZNN-HSWOEZIZSA-N
| 281.396
| 1.641
| 0
| 10
|
CDAE
| null |
COCC1(CC(=O)C2(O)[C@H]3CC[C@H]2CC(N)C3)CCC1
| true
|
CCCC1(CC(C)C2(C)C3CCC2CC(C)C3)CCC1
|
O=C(CC1CCC1)C1C2CCCC1CC2
| 281.396
| 76.1572
| 1.6407
| 4
| 2
|
COC1(C(F)(F)F)CN([C@]2(CN)C[C@@H]3C[C@H]2[C@@H]2C[C@@H]32)C1
| 2,355,332,376
|
QZSQGVQCRCOJKY-SVNGYHJRSA-N
| 290.329
| 1.623
| 0
| 10
|
CDAE
| null |
COC1(C(F)(F)F)CN([C@]2(CN)C[C@@H]3C[C@H]2[C@@H]2C[C@@H]32)C1
| true
|
CCC1(C2CC(CC)(C(C)(C)C)C2)CC2CC1C1CC21
|
C1CN(C2CC3CC2C2CC32)C1
| 290.329
| 66.9644
| 1.6229
| 3
| 1
|
CC(C)(C(=O)NCCc1nncs1)c1ccc(N)cc1
| 2,150,923,737
|
RZDBVCSDUXNULJ-UHFFFAOYSA-N
| 290.392
| 1.757
| 0
| 10
|
CDAE
| null |
CC(C)(C(=O)NCCc1nncs1)c1ccc(N)cc1
| true
|
CC1CCC(C(C)(C)C(C)CCCC2CCCC2)CC1
|
O=C(Cc1ccccc1)NCCc1nncs1
| 290.392
| 80.5031
| 1.7568
| 5
| 2
|
O=C(O)C1([C@@H](O)c2c(Cl)ccc3cccnc23)CNC1
| 1,952,803,470
|
HTDAXJMDCVFIJB-LBPRGKRZSA-N
| 292.722
| 1.596
| 0
| 10
|
CDAE
| null |
O=C(O)C1([C@@H](O)c2c(Cl)ccc3cccnc23)CNC1
| true
|
CC1CCC2CCCCC2C1C(C)C1(C(C)C)CCC1
|
c1cnc2c(CC3CNC3)cccc2c1
| 292.722
| 74.6513
| 1.5958
| 4
| 3
|
CCn1cc([C@H](O)C[C@@H]2C[C@]23CCCOC3)nn1
| 2,077,517,729
|
QBSJVZLIKXVJQP-RTXFEEFZSA-N
| 251.33
| 1.538
| 0
| 10
|
CDAE
| null |
CCn1cc([C@H](O)C[C@@H]2C[C@]23CCCOC3)nn1
| true
|
CCC1CCC(C(C)CC2CC23CCCCC3)C1
|
c1[nH]nnc1CCC1CC12CCCOC2
| 251.33
| 65.8658
| 1.5382
| 5
| 1
|
COCC(C)(C)CN[C@@](C)(Cc1ccco1)C(=O)O
| 2,347,762,589
|
NTLAGHYAJZWMMB-AWEZNQCLSA-N
| 269.341
| 1.928
| 0
| 10
|
CDAE
| null |
COCC(C)(C)CN[C@@](C)(Cc1ccco1)C(=O)O
| true
|
CCCC(C)(C)CCC(C)(CC1CCCC1)C(C)C
|
c1ccoc1
| 269.341
| 72.1125
| 1.9276
| 4
| 2
|
CCC(=O)N[C@H](C)C(=O)O[C@H]1CCC[C@H](OC)C1
| 729,080,502
|
DJNOHPVAIBJLBG-VWYCJHECSA-N
| 257.33
| 1.402
| 0
| 10
|
CDAE
| null |
CCC(=O)N[C@H](C)C(=O)O[C@H]1CCC[C@H](OC)C1
| true
|
CCC(C)CC(C)C(C)CC1CCCC(CC)C1
|
C1CCCCC1
| 257.33
| 67.0407
| 1.4019
| 4
| 1
|
CCc1nc([C@@H](C)NC(=O)NC[C@@H](COC)C(C)C)n[nH]1
| 927,591,257
|
QGLHNOCADTYRMN-MNOVXSKESA-N
| 297.403
| 1.646
| 0
| 10
|
CDAE
| null |
CCc1nc([C@@H](C)NC(=O)NC[C@@H](COC)C(C)C)n[nH]1
| true
|
CCCC(CCC(C)CC(C)C1CCC(CC)C1)C(C)C
|
c1nc[nH]n1
| 297.403
| 80.9141
| 1.6459
| 4
| 3
|
C[C@H]1CN[C@H](C(=O)c2nc(C3CC3)cs2)CO1
| 2,001,330,656
|
ZNDXEALZIRKKLB-CBAPKCEASA-N
| 252.339
| 1.58
| 0
| 10
|
CDAE
| null |
C[C@H]1CN[C@H](C(=O)c2nc(C3CC3)cs2)CO1
| true
|
CC1CCC(C(C)C2CCC(C3CC3)C2)CC1
|
O=C(c1nc(C2CC2)cs1)C1COCCN1
| 252.339
| 65.6242
| 1.5801
| 5
| 1
|
COc1nc([C@H](N)[C@H](O)c2nc(C)cs2)cs1
| 1,943,545,466
|
BFTHCQDDTRBLHK-YUMQZZPRSA-N
| 271.367
| 1.65
| 0
| 10
|
CDAE
| null |
COc1nc([C@H](N)[C@H](O)c2nc(C)cs2)cs1
| true
|
CCC1CCC(C(C)C(C)C2CCC(C)C2)C1
|
c1csc(CCc2cscn2)n1
| 271.367
| 67.4052
| 1.65002
| 7
| 2
|
CC[C@@H]1CCN(C[C@@](C)(NC2CC2)C(=O)O)CCO1
| 1,913,631,283
|
BIUVOGQRWWVSPG-TZMCWYRMSA-N
| 270.373
| 1.083
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCN(C[C@@](C)(NC2CC2)C(=O)O)CCO1
| true
|
CCC1CCCC(CC(C)(CC2CC2)C(C)C)CC1
|
C1COCCN(CCNC2CC2)C1
| 270.373
| 73.2865
| 1.0826
| 4
| 2
|
COc1cc(N)ccc1NC(=O)CN(C)[C@@H]1CCO[C@H]1C
| 158,147,786
|
FCQWSPVYQTUUME-GXFFZTMASA-N
| 293.367
| 1.325
| 0
| 10
|
CDAE
| null |
COc1cc(N)ccc1NC(=O)CN(C)[C@@H]1CCO[C@H]1C
| true
|
CCC1CC(C)CCC1CC(C)CC(C)C1CCCC1C
|
O=C(CNC1CCOC1)Nc1ccccc1
| 293.367
| 82.4851
| 1.3251
| 5
| 2
|
CC[C@H](O)[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCCC2)C1
| 900,666,605
|
VQEJQPPEAUPACU-IHRRRGAJSA-N
| 296.411
| 1.254
| 0
| 10
|
CDAE
| null |
CC[C@H](O)[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCCC2)C1
| true
|
CCC(C)C(C)C(C)C1CCCC(C(C)C2CCCC2)C1
|
O=C(C1CCCNC1)N1CCCC1
| 296.411
| 80.5798
| 1.2544
| 3
| 1
|
CO[C@@H](C)CNC(=O)NC(C)(C)[C@@H](C)CC(=O)O
| 2,258,747,422
|
WIMKUZQCRUBICE-IUCAKERBSA-N
| 260.334
| 1.21
| 0
| 10
|
CDAE
| null |
CO[C@@H](C)CNC(=O)NC(C)(C)[C@@H](C)CC(=O)O
| true
|
CCC(C)CCC(C)CC(C)(C)C(C)CC(C)C
| 260.334
| 68.5012
| 1.2099
| 3
| 3
|
|
CN[C@@H](c1nc(C(F)F)nn1C)C1(O)CC(C)(C)C1
| 2,230,819,960
|
ASBYHNRSXXFQDR-ZETCQYMHSA-N
| 274.315
| 1.564
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1nc(C(F)F)nn1C)C1(O)CC(C)(C)C1
| true
|
CCC(C1CC(C(C)C)CC1C)C1(C)CC(C)(C)C1
|
c1n[nH]c(CC2CCC2)n1
| 274.315
| 65.7255
| 1.5643
| 5
| 2
|
CCN[C@H](C1COC1)[C@H](O)c1ccccc1Cl
| 2,008,635,993
|
BDNUNWUBLXUYKW-CHWSQXEVSA-N
| 255.745
| 1.998
| 0
| 10
|
CDAE
| null |
CCN[C@H](C1COC1)[C@H](O)c1ccccc1Cl
| true
|
CCCC(C1CCC1)C(C)C1CCCCC1C
|
c1ccc(CCC2COC2)cc1
| 255.745
| 68.1855
| 1.9979
| 3
| 2
|
CC(C)(ONC(=O)[C@@H]1CCCC12CCC2)C(=O)O
| 2,053,378,212
|
ORWQHIYGZKRNED-VIFPVBQESA-N
| 255.314
| 1.868
| 0
| 10
|
CDAE
| null |
CC(C)(ONC(=O)[C@@H]1CCCC12CCC2)C(=O)O
| true
|
CC(CCC(C)(C)C(C)C)C1CCCC12CCC2
|
C1CCC2(C1)CCC2
| 255.314
| 64.5675
| 1.8678
| 3
| 2
|
CC(C)Sc1ccccc1C(=O)NC[C@@H](O)CO
| 1,648,282,240
|
MFAFTPIMPUHYJV-SNVBAGLBSA-N
| 269.366
| 1.27
| 0
| 10
|
CDAE
| null |
CC(C)Sc1ccccc1C(=O)NC[C@@H](O)CO
| true
|
CCC(C)CCC(C)C1CCCCC1CC(C)C
|
c1ccccc1
| 269.366
| 72.8608
| 1.2701
| 4
| 3
|
COc1ncc(Cl)c(O[C@@H](CCN)C2CC2)n1
| 2,007,475,283
|
HDYIBYXWXOFCIS-VIFPVBQESA-N
| 257.721
| 1.645
| 0
| 10
|
CDAE
| null |
COc1ncc(Cl)c(O[C@@H](CCN)C2CC2)n1
| true
|
CCCC(CC1CC(CC)CCC1C)C1CC1
|
c1cc(OCC2CC2)ncn1
| 257.721
| 64.4054
| 1.6448
| 5
| 1
|
CC[C@H](O)[C@@H]1CCCCN1C(=O)[C@@](C)(N)C(C)C
| 2,083,675,882
|
UGLHXZJEAWATCV-OBJOEFQTSA-N
| 256.39
| 1.512
| 0
| 10
|
CDAE
| null |
CC[C@H](O)[C@@H]1CCCCN1C(=O)[C@@](C)(N)C(C)C
| true
|
CCC(C)C1CCCCC1C(C)C(C)(C)C(C)C
|
C1CCNCC1
| 256.39
| 73.0802
| 1.5118
| 3
| 2
|
NN[C@@H](c1nncs1)[C@H]1CCOCC12CCC2
| 2,015,683,432
|
CBWZPQPGFRTWBN-RKDXNWHRSA-N
| 254.359
| 1.249
| 0
| 10
|
CDAE
| null |
NN[C@@H](c1nncs1)[C@H]1CCOCC12CCC2
| true
|
CCC(C1CCCC1)C1CCCCC12CCC2
|
c1nnc(CC2CCOCC23CCC3)s1
| 254.359
| 65.1831
| 1.2493
| 6
| 2
|
Cc1cc(N2CC(F)(F)[C@@](C)(CN)C2)nc(C)c1N
| 2,351,664,097
|
OECHNHHXVPMMDB-LBPRGKRZSA-N
| 270.327
| 1.701
| 0
| 10
|
CDAE
| null |
Cc1cc(N2CC(F)(F)[C@@](C)(CN)C2)nc(C)c1N
| true
|
CCC1(C)CC(C2CC(C)C(C)C(C)C2)CC1(C)C
|
c1ccc(N2CCCC2)nc1
| 270.327
| 72.4448
| 1.70094
| 4
| 2
|
COC[C@H]1C[C@@H]1N[C@H](C)CCNC(=O)OC(C)(C)C
| 1,880,692,043
|
WLRMEUNWWSQGRE-UTUOFQBUSA-N
| 272.389
| 1.914
| 0
| 10
|
CDAE
| null |
COC[C@H]1C[C@@H]1N[C@H](C)CCNC(=O)OC(C)(C)C
| true
|
CCCC1CC1CC(C)CCCC(C)CC(C)(C)C
|
C1CC1
| 272.389
| 75.2224
| 1.9142
| 4
| 2
|
Cc1ncc(Br)c(N2C[C@@H](O)CC3(CC3)C2)n1
| 1,925,985,987
|
BHVKWPMMYBVIMK-VIFPVBQESA-N
| 298.184
| 1.899
| 0
| 10
|
CDAE
| null |
Cc1ncc(Br)c(N2C[C@@H](O)CC3(CC3)C2)n1
| true
|
CC1CCC(C)C(C2CC(C)CC3(CC3)C2)C1
|
c1cc(N2CCCC3(CC3)C2)ncn1
| 298.184
| 68.9728
| 1.89872
| 4
| 1
|
CC[C@@H](C)[C@H](C(=O)O)N(C)C(=O)c1ccc(O)cc1
| 2,118,368,004
|
SEEOXQXRLKUTAH-BXKDBHETSA-N
| 265.309
| 1.964
| 0
| 10
|
CDAE
| null |
CC[C@@H](C)[C@H](C(=O)O)N(C)C(=O)c1ccc(O)cc1
| true
|
CCC(C)C(C(C)C)C(C)C(C)C1CCC(C)CC1
|
c1ccccc1
| 265.309
| 71.0791
| 1.9635
| 3
| 2
|
CO[C@@H]1C[C@@H](CNC(=O)CCCC(=O)O)C12CCC2
| 2,133,860,554
|
RJDAWQKHHUUAHN-WDEREUQCSA-N
| 269.341
| 1.563
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@@H](CNC(=O)CCCC(=O)O)C12CCC2
| true
|
CCC1CC(CCC(C)CCCC(C)C)C12CCC2
|
C1CC2(C1)CCC2
| 269.341
| 69.6845
| 1.5627
| 3
| 2
|
CC(C)c1nnc(C(=O)NC[C@@H]2CCCOC2)s1
| 442,538,333
|
ICAWFYZVXOKPRT-VIFPVBQESA-N
| 269.37
| 1.818
| 0
| 10
|
CDAE
| null |
CC(C)c1nnc(C(=O)NC[C@@H]2CCCOC2)s1
| true
|
CC(C)C1CCC(C(C)CCC2CCCCC2)C1
|
O=C(NCC1CCCOC1)c1nncs1
| 269.37
| 69.8742
| 1.8179
| 5
| 1
|
CN(C[C@H]1C[C@H]1C(F)F)c1nc(=N)[nH]c2[nH]ccc12
| 2,103,626,439
|
DSFHGNCWXHRAPK-HTRCEHHLSA-N
| 267.283
| 1.708
| 0
| 10
|
CDAE
| null |
CN(C[C@H]1C[C@H]1C(F)F)c1nc(=N)[nH]c2[nH]ccc12
| true
|
CC1CC2CCCC2C(C(C)CC2CC2C(C)C)C1
|
N=c1nc(NCC2CC2)c2cc[nH]c2[nH]1
| 267.283
| 67.1701
| 1.70787
| 3
| 3
|
CC(C)C[C@H](CO)CNC(=O)[C@H]1OC[C@@H]2CCC[C@H]12
| 2,333,508,462
|
KMZGHTRJXKYOGX-XUXIUFHCSA-N
| 269.385
| 1.572
| 0
| 10
|
CDAE
| null |
CC(C)C[C@H](CO)CNC(=O)[C@H]1OC[C@@H]2CCC[C@@H]21
| false
|
CCC(CCC(C)C1CCC2CCCC21)CC(C)C
|
C1CC2COCC2C1
| 269.385
| 73.6115
| 1.5723
| 3
| 2
|
CCN(CC)C(=O)[C@H](C)O[C@@H]1CC[C@@H](C)N[C@H]1C
| 2,223,719,882
|
JLTULLNQLCEIPN-MROQNXINSA-N
| 256.39
| 1.789
| 0
| 10
|
CDAE
| null |
CCN(CC)C(=O)[C@H](C)O[C@@H]1CC[C@@H](C)N[C@H]1C
| true
|
CCC(CC)C(C)C(C)CC1CCC(C)CC1C
|
C1CCNCC1
| 256.39
| 73.5567
| 1.7889
| 3
| 1
|
CCCN=c1[nH]cc(C(=O)NC[C@@H](C)OCC)s1
| 2,062,566,753
|
DGTSBOYNMYLPSN-SECBINFHSA-N
| 271.386
| 1.542
| 0
| 10
|
CDAE
| null |
CCCN=c1[nH]cc(C(=O)NC[C@@H](C)OCC)s1
| true
|
CCCCC1CCC(C(C)CCC(C)CCC)C1
|
N=c1[nH]ccs1
| 271.386
| 72.8119
| 1.5417
| 4
| 2
|
Cc1cc(C(=O)O[C@H]2CCOC2)c(C)n1-c1ccn(C)n1
| 856,947,771
|
KBMHKJBKFHSHNO-LBPRGKRZSA-N
| 289.335
| 1.773
| 0
| 10
|
CDAE
| null |
Cc1cc(C(=O)O[C@H]2CCOC2)c(C)n1-c1ccn(C)n1
| true
|
CC1CCC(C2C(C)CC(C(C)CC3CCCC3)C2C)C1
|
O=C(OC1CCOC1)c1ccn(-c2cc[nH]n2)c1
| 289.335
| 76.6485
| 1.77334
| 6
| 0
|
COc1ccc([C@H](CN)N2C[C@H](C)OC[C@H]2C)cc1OC
| 35,783,396
|
KSSUTQGTUVZKQW-DYEKYZERSA-N
| 294.395
| 1.813
| 0
| 10
|
CDAE
| null |
COc1ccc([C@H](CN)N2C[C@H](C)OC[C@H]2C)cc1OC
| true
|
CCC1CCC(C(CC)C2CC(C)CCC2C)CC1CC
|
c1ccc(CN2CCOCC2)cc1
| 294.395
| 82.9234
| 1.8128
| 5
| 1
|
CCCN1C(=O)C[C@@H](NCc2cccc(C)n2)C1=O
| 103,515,803
|
ARKYNISMVOWHOX-GFCCVEGCSA-N
| 261.325
| 1.017
| 0
| 10
|
CDAE
| null |
CCCN1C(=O)C[C@@H](NCc2cccc(C)n2)C1=O
| true
|
CCCC1C(C)CC(CCC2CCCC(C)C2)C1C
|
O=C1CC(NCc2ccccn2)C(=O)N1
| 261.325
| 71.2297
| 1.01712
| 4
| 1
|
CC1(C(=O)O)CN(CC2CC(C(F)(F)F)C2)C1
| 1,998,408,872
|
GTBKXHQRJWOTBA-UHFFFAOYSA-N
| 251.248
| 1.981
| 0
| 10
|
CDAE
| null |
CC1(C(=O)O)CN(CC2CC(C(F)(F)F)C2)C1
| true
|
CC(C)C1(C)CC(CC2CC(C(C)(C)C)C2)C1
|
C1CC(CN2CCC2)C1
| 251.248
| 54.4518
| 1.9814
| 2
| 1
|
CC1(C)CCCN[C@H]1C(=O)N1C[C@@H](O)CC2(CC2)C1
| 1,926,418,330
|
OORKRJYZIBIYLY-RYUDHWBXSA-N
| 266.385
| 1.138
| 0
| 10
|
CDAE
| null |
CC1(C)CCCN[C@H]1C(=O)N1C[C@@H](O)CC2(CC2)C1
| true
|
CC1CC(C(C)C2CCCCC2(C)C)CC2(CC2)C1
|
O=C(C1CCCCN1)N1CCCC2(CC2)C1
| 266.385
| 73.6765
| 1.138
| 3
| 2
|
CC1([C@H](O)c2cnn([C@@H]3CC3(F)F)c2)CC(N)C1
| 2,037,627,851
|
FHRNFPQQNHIKBV-WYNUPADASA-N
| 257.284
| 1.624
| 0
| 10
|
CDAE
| null |
CC1([C@H](O)c2cnn([C@@H]3CC3(F)F)c2)CC(N)C1
| true
|
CC1CC(C)(C(C)C2CCC(C3CC3(C)C)C2)C1
|
c1nn(C2CC2)cc1CC1CCC1
| 257.284
| 61.1042
| 1.624
| 4
| 2
|
COc1ccc([C@@H]2C(=O)CC(=O)N2C)c(Cl)c1OC
| 712,321,201
|
RGYKRULBSHHFTH-GFCCVEGCSA-N
| 283.711
| 1.83
| 0
| 10
|
CDAE
| null |
COc1ccc([C@@H]2C(=O)CC(=O)N2C)c(Cl)c1OC
| true
|
CCC1CCC(C2C(C)CC(C)C2C)C(C)C1CC
|
O=C1CC(=O)C(c2ccccc2)N1
| 283.711
| 69.691
| 1.8295
| 4
| 0
|
CC(C)[C@@H]1CNC(=O)CN1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
| 2,296,860,003
|
RQSSFLLBBSWDDQ-RQJABVFESA-N
| 276.38
| 1.572
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CNC(=O)CN1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
| true
|
CC1CCC(C(C)C)C(C(C)C2CC3CCC2CC3)C1
|
O=C1CN(C(=O)C2CC3C=CC2CC3)CCN1
| 276.38
| 76.8097
| 1.5717
| 2
| 1
|
CS[C@H]1CCN(C[C@H]2CS(=O)(=O)c3ccccc32)C1
| 2,342,808,862
|
SLUBKVRYZUPQJK-RYUDHWBXSA-N
| 297.445
| 1.995
| 0
| 10
|
CDAE
| null |
CS[C@H]1CCN(C[C@H]2CS(=O)(=O)c3ccccc32)C1
| true
|
CCC1CCC(CC2CC(C)(C)C3CCCCC23)C1
|
O=S1(=O)CC(CN2CCCC2)c2ccccc21
| 297.445
| 79.5958
| 1.9948
| 4
| 0
|
CC1CC2(C1)CC(N)(C(=O)N1C[C@@H](CO)CC[C@@H]1C)C2
| 2,289,262,851
|
SVSRFRILYWWJLA-IKZJNQNNSA-N
| 280.412
| 1.513
| 0
| 10
|
CDAE
| null |
CC1CC2(C1)CC(N)(C(=O)N1C[C@@H](CO)CC[C@@H]1C)C2
| true
|
CCC1CCC(C)C(C(C)C2(C)CC3(CC(C)C3)C2)C1
|
O=C(C1CC2(CCC2)C1)N1CCCCC1
| 280.412
| 77.9682
| 1.5134
| 3
| 2
|
CN[C@@H]1CCC[C@H](N2CC3(CC=CCO3)C2)CC1
| 2,033,928,442
|
ONYXMDKUGXMBMX-KGLIPLIRSA-N
| 250.386
| 1.938
| 0
| 10
|
CDAE
| null |
CN[C@@H]1CCC[C@H](N2CC3(CC=CCO3)C2)CC1
| true
|
CCC1CCCC(C2CC3(CCCCC3)C2)CC1
|
C1=CCC2(CN(C3CCCCCC3)C2)OC1
| 250.386
| 73.7337
| 1.938
| 3
| 1
|
CCn1nc(C2CC2)cc1[C@@H](O)[C@@H]1CNC(C)(C)CO1
| 2,178,301,666
|
VVPHAWMBVCXQHF-UONOGXRCSA-N
| 279.384
| 1.581
| 0
| 10
|
CDAE
| null |
CCn1nc(C2CC2)cc1[C@@H](O)[C@@H]1CNC(C)(C)CO1
| true
|
CCC1CC(C2CC2)CC1C(C)C1CCC(C)(C)CC1
|
c1c(C2CC2)n[nH]c1CC1CNCCO1
| 279.384
| 76.6575
| 1.5808
| 5
| 2
|
Cc1nn(C)c(N[C@H](C)C(C)(C)CO)c1C(=O)O
| 2,030,077,380
|
JXBSFPBZNFVOKW-MRVPVSSYSA-N
| 255.318
| 1.246
| 0
| 10
|
CDAE
| null |
Cc1nn(C)c(N[C@H](C)C(C)(C)CO)c1C(=O)O
| true
|
CCC(C)(C)C(C)CC1C(C)CC(C)C1C(C)C
|
c1cn[nH]c1
| 255.318
| 68.8558
| 1.24562
| 5
| 3
|
CC(C)(CCCN)C(=O)N1CC[C@H]2OCC[C@H]2C1
| 2,046,341,832
|
RXIWSRDVGTVQBA-NWDGAFQWSA-N
| 254.374
| 1.389
| 0
| 10
|
CDAE
| null |
CC(C)(CCCN)C(=O)N1CC[C@H]2OCC[C@H]2C1
| true
|
CCCCC(C)(C)C(C)C1CCC2CCCC2C1
|
C1CC2OCCC2CN1
| 254.374
| 71.1134
| 1.3889
| 3
| 1
|
COc1ccc(F)c(NC(=O)Cc2ccn(C)n2)c1
| 181,682,084
|
KTVOFVSVAOUWBH-UHFFFAOYSA-N
| 263.272
| 1.749
| 0
| 10
|
CDAE
| null |
COc1ccc(F)c(NC(=O)Cc2ccn(C)n2)c1
| true
|
CCC1CCC(C)C(CC(C)CC2CCC(C)C2)C1
|
O=C(Cc1cc[nH]n1)Nc1ccccc1
| 263.272
| 68.4937
| 1.749
| 4
| 1
|
C[C@@H]1CC[C@H](CN)N(C(=O)c2cc(F)ccc2N)[C@@H]1C
| 2,191,722,367
|
WFKBKGYWXHSGBK-CKYFFXLPSA-N
| 279.359
| 1.996
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H](CN)N(C(=O)c2cc(F)ccc2N)[C@@H]1C
| true
|
CCC1CCC(C)C(C)C1C(C)C1CC(C)CCC1C
|
O=C(c1ccccc1)N1CCCCC1
| 279.359
| 77.6843
| 1.9958
| 3
| 2
|
C[C@@H]1CNC[C@H]1C(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)C1
| 2,334,017,143
|
WOUBRRJKQMTKFC-GWOFURMSSA-N
| 278.318
| 1.937
| 0
| 10
|
CDAE
| null |
C[C@@H]1CNC[C@H]1C(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)C1
| true
|
CC1CCCC1C(C)CCC1CCC(C(C)(C)C)C1
|
O=C(NCC1CCCC1)C1CCNC1
| 278.318
| 65.4194
| 1.9367
| 2
| 2
|
C[C@@H](CNC[C@H]1CC2(CCOCC2)CO1)N1CCCC1
| 712,665,635
|
PMEIQXMOWZEPIA-LSDHHAIUSA-N
| 282.428
| 1.646
| 0
| 10
|
CDAE
| null |
C[C@@H](CNC[C@H]1CC2(CCOCC2)CO1)N1CCCC1
| true
|
CC(CCCC1CCC2(CCCCC2)C1)C1CCCC1
|
C1CCN(CCNCC2CC3(CCOCC3)CO2)C1
| 282.428
| 79.9817
| 1.646
| 4
| 1
|
FC(F)(F)n1ccc(=N[C@@H]2CCN[C@H]2C2CC2)[nH]1
| 2,263,445,117
|
WYIDZSJHCQXLQQ-SCZZXKLOSA-N
| 260.263
| 1.334
| 0
| 10
|
CDAE
| null |
FC(F)(F)n1ccc(=N[C@@H]2CCN[C@H]2C2CC2)[nH]1
| true
|
CC(C)(C)C1CCC(CC2CCCC2C2CC2)C1
|
c1cc(=NC2CCNC2C2CC2)[nH][nH]1
| 260.263
| 58.5634
| 1.3337
| 3
| 2
|
CN(CC(C)(C)O)C(=O)C(C)(C)c1nccs1
| 900,913,275
|
NMYHIFSMTKBNPN-UHFFFAOYSA-N
| 256.371
| 1.65
| 0
| 10
|
CDAE
| null |
CN(CC(C)(C)O)C(=O)C(C)(C)c1nccs1
| true
|
CC(CC(C)(C)C)C(C)C(C)(C)C1CCCC1
|
c1cscn1
| 256.371
| 69.0748
| 1.65
| 4
| 1
|
C[C@H](O)C[C@H](C)NC(=O)Nc1ccc(N(C)C)nc1
| 341,060,231
|
RQBYZITWNAOROT-UWVGGRQHSA-N
| 266.345
| 1.429
| 0
| 10
|
CDAE
| null |
C[C@H](O)C[C@H](C)NC(=O)Nc1ccc(N(C)C)nc1
| true
|
CC(C)CC(C)CC(C)CC1CCC(C(C)C)CC1
|
c1ccncc1
| 266.345
| 76.4782
| 1.4285
| 4
| 3
|
Cc1cnc(NN)[nH]c1=N[C@@H]1CCC[C@H]2CC[C@H]1O2
| 2,268,601,191
|
CYGLARZCTVQPES-HBNTYKKESA-N
| 263.345
| 1.005
| 0
| 10
|
CDAE
| null |
Cc1cnc(NN)[nH]c1=N[C@@H]1CCC[C@H]2CC[C@H]1O2
| true
|
CCC1CCC(C)C(CC2CCCC3CCC2C3)C1
|
c1cc(=NC2CCCC3CCC2O3)[nH]cn1
| 263.345
| 72.2318
| 1.00452
| 5
| 3
|
CCn1c(SCC(=O)O)nnc1N(C)C[C@]1(C)C[C@H]1C
| 704,062,799
|
ZCBDXNVIVLRDTI-RNCFNFMXSA-N
| 298.412
| 1.957
| 0
| 10
|
CDAE
| null |
CCn1c(SCC(=O)O)nnc1N(C)C[C@]1(C)C[C@H]1C
| true
|
CCC1C(CCC(C)C)CCC1C(C)CC1(C)CC1C
|
c1nnc(NCC2CC2)[nH]1
| 298.412
| 79.2138
| 1.957
| 6
| 1
|
CCn1cc(NC(=O)C2(C(=O)O)CCCC2)c(OC)n1
| 2,287,272,156
|
GYQAFADFLJUDOI-UHFFFAOYSA-N
| 281.312
| 1.495
| 0
| 10
|
CDAE
| null |
CCn1cc(NC(=O)C2(C(=O)O)CCCC2)c(OC)n1
| true
|
CCC1CC(CC)C(CC(C)C2(C(C)C)CCCC2)C1
|
O=C(Nc1cn[nH]c1)C1CCCC1
| 281.312
| 71.6195
| 1.4951
| 5
| 2
|
COCc1ncc2c(n1)N1CC3(CC3)C[C@H]1CC(=O)N2
| 2,286,736,400
|
QIJIMCDUACAGEN-SECBINFHSA-N
| 274.324
| 1.324
| 0
| 10
|
CDAE
| null |
COCc1ncc2c(n1)N1CC3(CC3)C[C@H]1CC(=O)N2
| true
|
CCCC1CCC2CC(C)CC3CC4(CC4)CC3C2C1
|
O=C1CC2CC3(CC3)CN2c2ncncc2N1
| 274.324
| 73.4097
| 1.3241
| 5
| 1
|
CC(C)OC1CN(C[C@H]2C(F)(F)C23CC(N)C3)C1
| 2,086,041,842
|
OBOHEJWNDGRTHC-CKBZRRDASA-N
| 260.328
| 1.468
| 0
| 10
|
CDAE
| null |
CC(C)OC1CN(C[C@H]2C(F)(F)C23CC(N)C3)C1
| true
|
CC(C)CC1CC(CC2C(C)(C)C23CC(C)C3)C1
|
C1CN(CC2CC23CCC3)C1
| 260.328
| 64.5284
| 1.4682
| 3
| 1
|
C[C@@H]1C[C@H](CNCC2=NO[C@H]3CCCC[C@H]23)CN1C
| 2,122,986,123
|
XTEVDOOYFYNJBJ-BHPKHCPMSA-N
| 265.401
| 1.861
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](CNCC2=NO[C@H]3CCCC[C@H]23)CN1C
| true
|
CC1CC(CCCC2CCC3CCCCC32)CC1C
|
C1CCC2C(CNCC3CCNC3)=NOC2C1
| 265.401
| 77.3347
| 1.8612
| 4
| 1
|
COc1cnc(CN=c2[nH]c(Cl)nc(C)c2C)nc1
| 2,352,410,744
|
PCESICGJWZHOKR-UHFFFAOYSA-N
| 279.731
| 1.579
| 0
| 10
|
CDAE
| null |
COc1cnc(CN=c2[nH]c(Cl)nc(C)c2C)nc1
| true
|
CCC1CCC(CCC2CC(C)CC(C)C2C)CC1
|
c1cnc(CN=c2ccnc[nH]2)nc1
| 279.731
| 70.9227
| 1.57944
| 5
| 1
|
COc1ccccc1[C@@H](C)N[C@@H]1CCN(C2COC2)C1
| 2,169,574,945
|
HROWGWYMRFJSLS-CHWSQXEVSA-N
| 276.38
| 1.819
| 0
| 10
|
CDAE
| null |
COc1ccccc1[C@@H](C)N[C@@H]1CCN(C2COC2)C1
| true
|
CCC1CCCCC1C(C)CC1CCC(C2CCC2)C1
|
c1ccc(CNC2CCN(C3COC3)C2)cc1
| 276.38
| 79.1297
| 1.8189
| 4
| 1
|
CN[C@](C)(CCCCN1C[C@@H](C)OCC[C@@H]1C)C(N)=O
| 2,148,904,949
|
SEYGZJXRDDMPJM-GZBFAFLISA-N
| 285.432
| 1.119
| 0
| 10
|
CDAE
| null |
CN[C@](C)(CCCCN1C[C@@H](C)OCC[C@@H]1C)C(N)=O
| true
|
CCC(C)(CCCCC1CC(C)CCCC1C)C(C)C
|
C1CNCCOC1
| 285.432
| 81.5761
| 1.1194
| 4
| 2
|
Cc1ncsc1Cc1noc([C@@]23C[C@H](N)[C@@H]2C3)n1
| 2,308,810,722
|
DURXHVGBOTULRO-UBJUHAIHSA-N
| 262.338
| 1.414
| 0
| 10
|
CDAE
| null |
Cc1ncsc1Cc1noc([C@@]23C[C@H](N)[C@@H]2C3)n1
| true
|
CC1CCCC1CC1CCC(C23CC(C)C2C3)C1
|
c1ncc(Cc2noc(C34CCC3C4)n2)s1
| 262.338
| 66.3324
| 1.41402
| 6
| 1
|
CC[C@H](NC(=O)N1CCOC(C)(C)C1)C(C)(C)C(=O)O
| 2,188,411,993
|
MPBZOCNYWDNZKW-JTQLQIEISA-N
| 286.372
| 1.696
| 0
| 10
|
CDAE
| null |
CC[C@H](NC(=O)N1CCOC(C)(C)C1)C(C)(C)C(=O)O
| true
|
CCC(CC(C)C1CCCC(C)(C)C1)C(C)(C)C(C)C
|
C1COCCN1
| 286.372
| 75.6315
| 1.6962
| 3
| 2
|
Cc1cnc([C@H](C)N[C@@H](C)CNC(=O)c2n[nH]cc2F)o1
| 1,371,349,872
|
QQZDAOMVTGRPOH-CBAPKCEASA-N
| 295.318
| 1.314
| 0
| 10
|
CDAE
| null |
Cc1cnc([C@H](C)N[C@@H](C)CNC(=O)c2n[nH]cc2F)o1
| true
|
CC(CCC(C)C1CCCC1C)CC(C)C1CCC(C)C1
|
O=C(NCCNCc1ncco1)c1cc[nH]n1
| 295.318
| 73.1316
| 1.31432
| 5
| 3
|
CCCN[C@H](C(N)=O)[C@H](C)Sc1ncc(C)cn1
| 710,807,647
|
IZKHZVRSSGNIOS-UWVGGRQHSA-N
| 268.386
| 1.119
| 0
| 10
|
CDAE
| null |
CCCN[C@H](C(N)=O)[C@H](C)Sc1ncc(C)cn1
| true
|
CCCCC(C(C)C)C(C)CC1CCC(C)CC1
|
c1cncnc1
| 268.386
| 73.3641
| 1.11912
| 5
| 2
|
C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNC(=O)c1cc2n(n1)CCO2
| 899,398,835
|
CGRYFTMEANRFFR-RCWTZXSCSA-N
| 261.325
| 1.297
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNC(=O)c1cc2n(n1)CCO2
| true
|
CC(CCC1CC1C1CC1C)C1CC2CCCC2C1
|
O=C(NCC1CC1C1CC1)c1cc2n(n1)CCO2
| 261.325
| 68.9232
| 1.2974
| 4
| 1
|
Cc1nc(N2CC[C@@H]3OCC[C@H]3C2)ccc1C(=N)N
| 724,804,975
|
SXCJSVGHPDSXQI-JQWIXIFHSA-N
| 260.341
| 1.289
| 0
| 10
|
CDAE
| null |
Cc1nc(N2CC[C@@H]3OCC[C@H]3C2)ccc1C(=N)N
| true
|
CC(C)C1CCC(C2CCC3CCCC3C2)CC1C
|
c1ccc(N2CCC3OCCC3C2)nc1
| 260.341
| 74.6671
| 1.28929
| 4
| 2
|
C[C@@H]1CCC[C@](N)(C(=O)N[C@@H](CC(=O)O)C(F)F)C1
| 725,101,138
|
HMHIOMLLIMWWOR-RGNHYFCHSA-N
| 278.299
| 1.119
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCC[C@](N)(C(=O)N[C@@H](CC(=O)O)C(F)F)C1
| true
|
CC(C)CC(CC(C)C1(C)CCCC(C)C1)C(C)C
|
C1CCCCC1
| 278.299
| 64.7379
| 1.1186
| 3
| 3
|
CCc1cnc([C@H](O)[C@H](NC)c2cc(C)nn2C)nc1
| 2,186,984,878
|
WPHNUBLKVHPWFE-CHWSQXEVSA-N
| 275.356
| 1.075
| 0
| 10
|
CDAE
| null |
CCc1cnc([C@H](O)[C@H](NC)c2cc(C)nn2C)nc1
| true
|
CCC1CCC(C(C)C(CC)C2CC(C)CC2C)CC1
|
c1cnc(CCc2ccn[nH]2)nc1
| 275.356
| 76.1155
| 1.07502
| 6
| 2
|
CNC1CCC(COC[C@H](O)c2cccnc2)CC1
| 2,114,664,263
|
FQYIWWTVNJMJLP-ZALBZXLWSA-N
| 264.369
| 1.91
| 0
| 10
|
CDAE
| null |
CNC1CCC(COC[C@H](O)c2cccnc2)CC1
| true
|
CCC1CCC(CCCC(C)C2CCCCC2)CC1
|
c1cncc(CCOCC2CCCCC2)c1
| 264.369
| 74.8215
| 1.9098
| 4
| 2
|
O=C(C1CN([C@H]2CCOC2)C1)N1CC=CC12CCCCC2
| 912,477,661
|
IHWVZGNJIVMDAU-HNNXBMFYSA-N
| 290.407
| 1.808
| 0
| 10
|
CDAE
| null |
O=C(C1CN([C@H]2CCOC2)C1)N1CC=CC12CCCCC2
| true
|
CC(C1CC(C2CCCC2)C1)C1CCCC12CCCCC2
|
O=C(C1CN(C2CCOC2)C1)N1CC=CC12CCCCC2
| 290.407
| 80.956
| 1.8084
| 3
| 0
|
CC[C@@H]1CC[C@](C(=O)O)(N2CC[C@H](O)[C@@H]3CC[C@@H]32)C1
| 2,345,587,325
|
RHPJBAIPBRUQOP-BIGJJFBESA-N
| 267.369
| 1.865
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CC[C@](C(=O)O)(N2CC[C@H](O)[C@@H]3CC[C@@H]32)C1
| true
|
CCC1CCC(C(C)C)(C2CCC(C)C3CCC32)C1
|
C1CCC(N2CCCC3CCC32)C1
| 267.369
| 71.8406
| 1.8651
| 3
| 2
|
CN[C@]1(CO)CCC[C@@H]1CCn1cc(Cl)cn1
| 93,618,837
|
AKPDGSMGSGYAEM-PWSUYJOCSA-N
| 257.765
| 1.677
| 0
| 10
|
CDAE
| null |
CN[C@]1(CO)CCC[C@@H]1CCn1cc(Cl)cn1
| true
|
CCC1(CC)CCCC1CCC1CCC(C)C1
|
c1cnn(CCC2CCCC2)c1
| 257.765
| 68.0715
| 1.6772
| 4
| 2
|
CCN[C@@H](c1c2c(nn1C)CCC2)[C@](C)(O)CSC
| 2,092,106,129
|
XYLGQLPUDZBEHK-UONOGXRCSA-N
| 283.441
| 1.673
| 0
| 10
|
CDAE
| null |
CCN[C@@H](c1c2c(nn1C)CCC2)[C@](C)(O)CSC
| true
|
CCCC(C1C(C)CC2CCCC21)C(C)(C)CCC
|
c1[nH]nc2c1CCC2
| 283.441
| 80.6565
| 1.6734
| 5
| 2
|
CN(C[C@H]1CC12CCCC2)C(=O)[C@@H]1CC[C@H](CN)O1
| 2,329,026,690
|
KBNYAAZIPQZWJC-UPJWGTAASA-N
| 266.385
| 1.531
| 0
| 10
|
CDAE
| null |
CN(C[C@H]1CC12CCCC2)C(=O)[C@@H]1CC[C@H](CN)O1
| true
|
CCC1CCC(C(C)C(C)CC2CC23CCCC3)C1
|
O=C(NCC1CC12CCCC2)C1CCCO1
| 266.385
| 73.5944
| 1.5314
| 3
| 1
|
Cc1ccc([C@H]([C@@H](C)N)N2C[C@H]3CC[C@H]2CN3C)o1
| 2,130,112,564
|
ZIQYDJFFSARSSX-CXTNEJHOSA-N
| 263.385
| 1.755
| 0
| 10
|
CDAE
| null |
Cc1ccc([C@H]([C@@H](C)N)N2C[C@H]3CC[C@H]2CN3C)o1
| true
|
CC1CCC(C(C(C)C)C2CC3CCC2CC3C)C1
|
c1coc(CN2CC3CCC2CN3)c1
| 263.385
| 75.9814
| 1.75472
| 4
| 1
|
C[C@@H]1[C@@H]2OCC[C@@H]2[C@]1(CN)N(C)CCc1nccs1
| 2,089,792,574
|
SEMABBCJRAWMHP-UVLXDEKHSA-N
| 281.425
| 1.37
| 0
| 10
|
CDAE
| null |
C[C@@H]1[C@@H]2OCC[C@@H]2[C@]1(CN)N(C)CCc1nccs1
| true
|
CCC1(C(C)CCC2CCCC2)C(C)C2CCCC21
|
c1csc(CCNC2CC3OCCC23)n1
| 281.425
| 77.2444
| 1.3697
| 5
| 1
|
CCC[C@H](NC)[C@@H](CC)[S@](=O)CC(=O)NCC
| 302,343,710
|
OQTGHMZQVXECAY-WVQJBOLRSA-N
| 262.419
| 1.038
| 0
| 10
|
CDAE
| null |
CCC[C@H](NC)[C@@H](CC)[S@](=O)CC(=O)NCC
| true
|
CCCC(C)CC(C)C(CC)C(CC)CCC
| 262.419
| 73.5278
| 1.0379
| 3
| 2
|
|
Cc1noc(C(C)C)c1C(=O)N1C[C@@]2(C)C[C@]2(CO)C1
| 2,165,479,705
|
BYLWPQMUTJHODQ-HUUCEWRRSA-N
| 278.352
| 1.951
| 0
| 10
|
CDAE
| null |
Cc1noc(C(C)C)c1C(=O)N1C[C@@]2(C)C[C@]2(CO)C1
| true
|
CCC12CC(C(C)C3C(C)CCC3C(C)C)CC1(C)C2
|
O=C(c1cnoc1)N1CC2CC2C1
| 278.352
| 73.4753
| 1.95092
| 4
| 1
|
CC1(C)C[C@@](N)([C@H]2CCCS2(=O)=O)C(C)(C)O1
| 1,950,632,872
|
QJYDUCHHPURTFI-BXKDBHETSA-N
| 261.387
| 1.239
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@@](N)([C@H]2CCCS2(=O)=O)C(C)(C)O1
| true
|
CC1(C)CC(C)(C)C(C)(C2CCCC2(C)C)C1
|
O=S1(=O)CCCC1C1CCOC1
| 261.387
| 67.5872
| 1.2386
| 4
| 1
|
Cc1cc(C)c(-c2noc([C@]3(C)CNCCO3)n2)cn1
| 711,500,490
|
GMCYNJMIAQWNNA-AWEZNQCLSA-N
| 274.324
| 1.583
| 0
| 10
|
CDAE
| null |
Cc1cc(C)c(-c2noc([C@]3(C)CNCCO3)n2)cn1
| true
|
CC1CCC(C2CCC(C3(C)CCCCC3)C2)C(C)C1
|
c1cncc(-c2noc(C3CNCCO3)n2)c1
| 274.324
| 73.1767
| 1.58344
| 6
| 1
|
CC(C)S[C@@H]1CCN([C@]2(C(=O)O)CNCC2(C)C)C1
| 2,346,325,122
|
DOFWSRAPZSHUCB-RISCZKNCSA-N
| 286.441
| 1.655
| 0
| 10
|
CDAE
| null |
CC(C)S[C@@H]1CCN([C@]2(C(=O)O)CNCC2(C)C)C1
| true
|
CC(C)CC1CCC(C2(C(C)C)CCCC2(C)C)C1
|
C1CCN(C2CCNC2)C1
| 286.441
| 79.7225
| 1.6551
| 4
| 2
|
CN(C[C@@H]1CC12CCCC2)C(=O)[C@H]1CCNC[C@@H]1F
| 2,108,301,967
|
XGQFUKSJXCFRPJ-AVGNSLFASA-N
| 268.376
| 1.973
| 0
| 10
|
CDAE
| null |
CN(C[C@@H]1CC12CCCC2)C(=O)[C@H]1CCNC[C@@H]1F
| true
|
CC(CC1CC12CCCC2)C(C)C1CCCCC1C
|
O=C(NCC1CC12CCCC2)C1CCNCC1
| 268.376
| 72.5177
| 1.9727
| 2
| 1
|
CCc1cnnc([C@]2(OCCN)CCN(C)C[C@H]2C)c1
| 2,293,882,147
|
PRVWQVTTZPQCSV-DOMZBBRYSA-N
| 278.4
| 1.181
| 0
| 10
|
CDAE
| null |
CCc1cnnc([C@]2(OCCN)CCN(C)C[C@H]2C)c1
| true
|
CCCCC1(C2CCCC(CC)C2)CCC(C)CC1C
|
c1cnnc(C2CCNCC2)c1
| 278.4
| 79.3724
| 1.1812
| 5
| 1
|
C[C@H]([C@@H]1CC1(C)C)N(C)C(=O)N(C)OCC(=O)O
| 2,029,279,668
|
SEXYTZBOUYPYDQ-BDAKNGLRSA-N
| 258.318
| 1.421
| 0
| 10
|
CDAE
| null |
C[C@H]([C@@H]1CC1(C)C)N(C)C(=O)N(C)OCC(=O)O
| true
|
CC(C)CCC(C)C(C)C(C)C(C)C1CC1(C)C
|
C1CC1
| 258.318
| 65.8598
| 1.4208
| 3
| 1
|
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