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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCCNC[C@H](NC(=O)C1CC=CC1)C(C)(C)C
| 1,677,238,088
|
MUKASDJGUGOHJI-ZDUSSCGKSA-N
| 268.401
| 1.72
| 0
| 10
|
CDAE
| null |
COCCNC[C@H](NC(=O)C1CC=CC1)C(C)(C)C
| true
|
CCCCCCC(CC(C)C1CCCC1)C(C)(C)C
|
C1=CCCC1
| 268.401
| 77.9954
| 1.7195
| 3
| 2
|
CO[C@H](CNC(=O)[C@](C)(N)CC(C)C)C1CCC1
| 2,257,681,871
|
FJKSWDIRLUVKJK-TZMCWYRMSA-N
| 256.39
| 1.681
| 0
| 10
|
CDAE
| null |
CO[C@H](CNC(=O)[C@](C)(N)CC(C)C)C1CCC1
| true
|
CCC(CCC(C)C(C)(C)CC(C)C)C1CCC1
|
C1CCC1
| 256.39
| 73.1951
| 1.6812
| 3
| 2
|
Cc1cc(OC[C@H]2C[C@@]3(CCN3)C2)ccc1C(N)=O
| 2,125,794,219
|
XVRHNKBZYDXWGD-FUKZOUPISA-N
| 260.337
| 1.615
| 0
| 10
|
CDAE
| null |
Cc1cc(OC[C@H]2C[C@@]3(CCN3)C2)ccc1C(N)=O
| true
|
CC(C)C1CCC(CCC2CC3(CCC3)C2)CC1C
|
c1ccc(OCC2CC3(CCN3)C2)cc1
| 260.337
| 73.2666
| 1.61482
| 3
| 2
|
CC(C)C[C@H](CO)[C@@](C)(N)[C@@H]1CCCS(=O)(=O)C1
| 1,927,564,303
|
UWOUNXOQRZNAHC-UPJWGTAASA-N
| 277.43
| 1.183
| 0
| 10
|
CDAE
| null |
CC(C)C[C@H](CO)[C@@](C)(N)[C@@H]1CCCS(=O)(=O)C1
| true
|
CCC(CC(C)C)C(C)(C)C1CCCC(C)(C)C1
|
O=S1(=O)CCCCC1
| 277.43
| 74.001
| 1.1832
| 4
| 2
|
Cc1cc(C)n(CCNCC[C@H]2OCC[C@@H]2C)n1
| 1,918,141,450
|
XWVONSLHTBKUIC-SMDDNHRTSA-N
| 251.374
| 1.905
| 0
| 10
|
CDAE
| null |
Cc1cc(C)n(CCNCC[C@H]2OCC[C@@H]2C)n1
| true
|
CC1CC(C)C(CCCCCC2CCCC2C)C1
|
c1cnn(CCNCCC2CCCO2)c1
| 251.374
| 72.7087
| 1.90464
| 4
| 1
|
CCn1cc(C(=O)N[C@@H](C)CNC(=O)C=C(C)C)c(C)n1
| 1,494,576,648
|
OQCNPICGSWVXBX-NSHDSACASA-N
| 292.383
| 1.412
| 0
| 10
|
CDAE
| null |
CCn1cc(C(=O)N[C@@H](C)CNC(=O)C=C(C)C)c(C)n1
| true
|
CCC1CC(C)C(C(C)CC(C)CCC(C)CC(C)C)C1
|
c1cn[nH]c1
| 292.383
| 82.0069
| 1.41212
| 4
| 2
|
COCCN(CC(F)F)C(=O)NC[C@]1(C)CCCCO1
| 927,194,977
|
QBPSOKLVZLUNIY-ZDUSSCGKSA-N
| 294.342
| 1.869
| 0
| 10
|
CDAE
| null |
COCCN(CC(F)F)C(=O)NC[C@]1(C)CCCCO1
| true
|
CCCCC(CC(C)C)C(C)CCC1(C)CCCCC1
|
C1CCOCC1
| 294.342
| 71.0597
| 1.8687
| 3
| 1
|
CC(C)OCCNC(=O)c1ccc2c(c1)COC(=O)N2
| 907,357,575
|
YMFBMKFSWNPUSM-UHFFFAOYSA-N
| 278.308
| 1.904
| 0
| 10
|
CDAE
| null |
CC(C)OCCNC(=O)c1ccc2c(c1)COC(=O)N2
| true
|
CC(C)CCCCC(C)C1CCC2CC(C)CCC2C1
|
O=C1Nc2ccccc2CO1
| 278.308
| 73.6709
| 1.9035
| 4
| 2
|
C[C@@H](C(=O)N(C)[C@H]1CN2CCC1CC2)C1CCOCC1
| 334,393,766
|
BEMKMKWIBPIBJN-DOMZBBRYSA-N
| 280.412
| 1.602
| 0
| 10
|
CDAE
| null |
C[C@@H](C(=O)N(C)[C@H]1CN2CCC1CC2)C1CCOCC1
| true
|
CC(C1CCCCC1)C(C)C(C)C1CC2CCC1CC2
|
O=C(CC1CCOCC1)NC1CN2CCC1CC2
| 280.412
| 78.429
| 1.6017
| 3
| 0
|
CN(C(=O)C[C@@H]1CNCCOC1)[C@@H]1CC[C@@H]1C1CCC1
| 2,200,704,491
|
HSUHKOHYIFRSGI-BPLDGKMQSA-N
| 280.412
| 1.65
| 0
| 10
|
CDAE
| null |
CN(C(=O)C[C@@H]1CNCCOC1)[C@@H]1CC[C@@H]1C1CCC1
| true
|
CC(CC1CCCCCC1)C(C)C1CCC1C1CCC1
|
O=C(CC1CNCCOC1)NC1CCC1C1CCC1
| 280.412
| 78.4187
| 1.6496
| 3
| 1
|
CP(C)(=O)CCCNS(=O)(=O)c1ccc(O)nc1
| 2,057,066,861
|
GPEBZLUFXOLFPK-UHFFFAOYSA-N
| 292.297
| 1.078
| 0
| 10
|
CDAE
| null |
CP(C)(=O)CCCNS(=O)(=O)c1ccc(O)nc1
| true
|
CC1CCC(C(C)(C)CCCCC(C)(C)C)CC1
|
c1ccncc1
| 292.297
| 70.0288
| 1.0783
| 5
| 2
|
CC[C@](C)(CO)C(=O)N[C@H]1CCCN2CCCC[C@@H]12
| 655,351,852
|
UEYHMKFJPPJGCZ-KCQAQPDRSA-N
| 268.401
| 1.528
| 0
| 10
|
CDAE
| null |
CC[C@](C)(CO)C(=O)N[C@H]1CCCN2CCCC[C@@H]12
| true
|
CCC(C)(CC)C(C)CC1CCCC2CCCCC21
|
C1CCN2CCCCC2C1
| 268.401
| 75.8605
| 1.5281
| 3
| 2
|
CC[C@](C)([C@H](O)c1nc(C)nn1C)N1CCCCC1
| 2,093,404,915
|
IXTUJFQCXZGGJP-TZMCWYRMSA-N
| 266.389
| 1.812
| 0
| 10
|
CDAE
| null |
CC[C@](C)([C@H](O)c1nc(C)nn1C)N1CCCCC1
| true
|
CCC(C)(C1CCCCC1)C(C)C1CC(C)CC1C
|
c1n[nH]c(CCN2CCCCC2)n1
| 266.389
| 74.8198
| 1.81152
| 5
| 1
|
O=C(O)CN(C1CCCCC1)C1COCCOC1
| 2,259,898,349
|
VCLAEODPZNGABB-UHFFFAOYSA-N
| 257.33
| 1.121
| 0
| 10
|
CDAE
| null |
O=C(O)CN(C1CCCCC1)C1COCCOC1
| true
|
CC(C)CC(C1CCCCCC1)C1CCCCC1
|
C1CCC(NC2COCCOC2)CC1
| 257.33
| 66.6408
| 1.1211
| 4
| 1
|
COC(=O)[C@]1(C)CCCN1Cc1cc(Cl)n(C)n1
| 859,260,400
|
UWECMUDKSCKJNY-LBPRGKRZSA-N
| 271.748
| 1.601
| 0
| 10
|
CDAE
| null |
COC(=O)[C@]1(C)CCCN1Cc1cc(Cl)n(C)n1
| true
|
CCC(C)C1(C)CCCC1CC1CC(C)C(C)C1
|
c1cc(CN2CCCC2)n[nH]1
| 271.748
| 68.283
| 1.601
| 5
| 0
|
CN1CCC(C)(CNC(=O)[C@@H](CN)CC2CC2)CC1
| 404,924,882
|
JHFWDKXAVVDVRR-CYBMUJFWSA-N
| 267.417
| 1.21
| 0
| 10
|
CDAE
| null |
CN1CCC(C)(CNC(=O)[C@@H](CN)CC2CC2)CC1
| true
|
CCC(CC1CC1)C(C)CCC1(C)CCC(C)CC1
|
O=C(CCC1CC1)NCC1CCNCC1
| 267.417
| 77.7331
| 1.2095
| 3
| 2
|
O[C@@H](Cn1ccnc1C(F)(F)F)[C@@H]1CCCNC1
| 1,921,504,683
|
LWHVZCWDSLDOAT-BDAKNGLRSA-N
| 263.263
| 1.262
| 0
| 10
|
CDAE
| null |
O[C@@H](Cn1ccnc1C(F)(F)F)[C@@H]1CCCNC1
| true
|
CC(CC1CCCC1C(C)(C)C)C1CCCCC1
|
c1cn(CCC2CCCNC2)cn1
| 263.263
| 58.8295
| 1.2624
| 4
| 2
|
CN(C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H]1CCSC1
| 250,426,950
|
QGTJNWQROGVKNB-KKUMJFAQSA-N
| 280.437
| 1.355
| 0
| 10
|
CDAE
| null |
CN(C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H]1CCSC1
| true
|
CC(CC1CCCCC1)C(C)CC(C)C1CCCC1
|
c1ccc(CCCCNC2CCSC2)cc1
| 280.437
| 82.4882
| 1.3546
| 4
| 2
|
C[C@@H](NCCC(F)(F)C(=O)O)[C@H]1C[C@@H]2CCO[C@@H]21
| 2,311,943,452
|
DTDRLHXAXKRBCM-RGOKHQFPSA-N
| 263.284
| 1.5
| 0
| 10
|
CDAE
| null |
C[C@@H](NCCC(F)(F)C(=O)O)[C@H]1C[C@@H]2CCO[C@@H]21
| true
|
CC(CCCC(C)(C)C(C)C)C1CC2CCCC21
|
C1CC2CCC2O1
| 263.284
| 60.6185
| 1.4995
| 3
| 2
|
C[C@@H](CCCN1CCNc2ccccc21)S(=O)(=O)O
| 2,099,298,179
|
XTCQCJHYIVLBJV-NSHDSACASA-N
| 284.381
| 1.975
| 0
| 10
|
CDAE
| null |
C[C@@H](CCCN1CCNc2ccccc21)S(=O)(=O)O
| true
|
CC(CCCC1CCCC2CCCCC21)C(C)(C)C
|
c1ccc2c(c1)NCCN2
| 284.381
| 77.3893
| 1.975
| 4
| 2
|
COc1ccc(N)cc1C(=O)N[C@@H]1CCOC[C@@H]1C
| 311,509,747
|
SALLRRDKJMEQAX-JOYOIKCWSA-N
| 264.325
| 1.432
| 0
| 10
|
CDAE
| null |
COc1ccc(N)cc1C(=O)N[C@@H]1CCOC[C@@H]1C
| true
|
CCC1CCC(C)CC1C(C)CC1CCCCC1C
|
O=C(NC1CCOCC1)c1ccccc1
| 264.325
| 73.2606
| 1.4322
| 4
| 2
|
CCCN(C(=O)C[C@]12CC[C@H]1CNC2)C1CCOCC1
| 2,207,579,808
|
KRMYHSSLOSXRBY-BBRMVZONSA-N
| 280.412
| 1.794
| 0
| 10
|
CDAE
| null |
CCCN(C(=O)C[C@]12CC[C@H]1CNC2)C1CCOCC1
| true
|
CCCC(C(C)CC12CCCC1CC2)C1CCCCC1
|
O=C(CC12CCC1CNC2)NC1CCOCC1
| 280.412
| 78.4887
| 1.7937
| 3
| 1
|
CCN(CC)[C@@H]1CCN([C@@]2(CN)C[C@@H]3COC[C@@H]3C2)C1
| 2,156,196,438
|
YPKQOIUTPORBJM-QXSJWSMHSA-N
| 281.444
| 1.156
| 0
| 10
|
CDAE
| null |
CCN(CC)[C@@H]1CCN([C@]2(CN)C[C@H]3COC[C@H]3C2)C1
| false
|
CCC(CC)C1CCC(C2(CC)CC3CCCC3C2)C1
|
C1CCN(C2CC3COCC3C2)C1
| 281.444
| 81.7174
| 1.1564
| 4
| 1
|
O=C(O)c1ccc(COCC2[C@H]3COC[C@H]23)s1
| 2,302,617,909
|
NRKYGKGFGSULSH-NXEZZACHSA-N
| 254.307
| 1.855
| 0
| 10
|
CDAE
| null |
O=C(O)c1ccc(COCC2[C@H]3COC[C@H]23)s1
| true
|
CC(C)C1CCC(CCCC2C3CCCC23)C1
|
c1csc(COCC2C3COCC23)c1
| 254.307
| 62.2233
| 1.8553
| 4
| 1
|
CCN([C@H]1CCC[C@H]1O)S(=O)(=O)c1cc(N)cs1
| 2,217,697,157
|
UPZUUSWTQISHDO-VHSXEESVSA-N
| 290.41
| 1.254
| 0
| 10
|
CDAE
| null |
CCN([C@H]1CCC[C@H]1O)S(=O)(=O)c1cc(N)cs1
| true
|
CCC(C1CCCC1C)C(C)(C)C1CCC(C)C1
|
O=S(=O)(NC1CCCC1)c1cccs1
| 290.41
| 71.943
| 1.2543
| 5
| 2
|
Cn1nccc1[C@H](N)C(=O)NCCCCCC1CC1
| 1,973,660,460
|
IODUDYGUIVEQDK-ZDUSSCGKSA-N
| 264.373
| 1.507
| 0
| 10
|
CDAE
| null |
Cn1nccc1[C@H](N)C(=O)NCCCCCC1CC1
| true
|
CC(CCCCCCC1CC1)C(C)C1CCCC1C
|
O=C(Cc1ccn[nH]1)NCCCCCC1CC1
| 264.373
| 74.3381
| 1.5065
| 4
| 2
|
CN[C@@H]1c2ccccc2C[C@@H]1N1CC[C@H](COC)C1
| 81,050,781
|
ZOHAJJZOHDQTON-VBNZEHGJSA-N
| 260.381
| 1.84
| 0
| 10
|
CDAE
| null |
CN[C@@H]1c2ccccc2C[C@@H]1N1CC[C@H](COC)C1
| true
|
CCCC1CCC(C2CC3CCCCC3C2CC)C1
|
c1ccc2c(c1)CC(N1CCCC1)C2
| 260.381
| 77.2907
| 1.8401
| 3
| 1
|
COC(C)(C)[C@@H](N)CN1CC[C@H](COC(C)C)C1
| 2,041,151,912
|
NWOQSMZHIFSZRY-STQMWFEESA-N
| 258.406
| 1.486
| 0
| 10
|
CDAE
| null |
COC(C)(C)[C@@H](N)CN1CC[C@H](COC(C)C)C1
| true
|
CCC(C)(C)C(C)CC1CCC(CCC(C)C)C1
|
C1CCNC1
| 258.406
| 74.6984
| 1.4856
| 4
| 1
|
Cc1noc(C)c1[C@@H](C)C(=O)NCC1(n2cccn2)CC1
| 1,650,600,314
|
YQFAOTZZOUIMOG-SNVBAGLBSA-N
| 288.351
| 1.897
| 0
| 10
|
CDAE
| null |
Cc1noc(C)c1[C@@H](C)C(=O)NCC1(n2cccn2)CC1
| true
|
CC(CCC1(C2CCCC2)CC1)C(C)C1C(C)CCC1C
|
O=C(Cc1cnoc1)NCC1(n2cccn2)CC1
| 288.351
| 76.8367
| 1.89694
| 5
| 1
|
Cc1nc(C)n(CCO[C@H](C)CNCC(C)C)n1
| 2,259,792,978
|
VJGHQFZGWXHZSV-LLVKDONJSA-N
| 254.378
| 1.546
| 0
| 10
|
CDAE
| null |
Cc1nc(C)n(CCO[C@H](C)CNCC(C)C)n1
| true
|
CC(C)CCCC(C)CCCC1CC(C)CC1C
|
c1nc[nH]n1
| 254.378
| 72.6177
| 1.54564
| 5
| 1
|
CCOC(=O)[C@@]1(C)CCC[C@@H]1NC(=O)[C@@H]1CCCNC1
| 595,260,044
|
SREUBAVERGBZKQ-XUJVJEKNSA-N
| 282.384
| 1.224
| 0
| 10
|
CDAE
| null |
CCOC(=O)[C@@]1(C)CCC[C@@H]1NC(=O)[C@@H]1CCCNC1
| true
|
CCCC(C)C1(C)CCCC1CC(C)C1CCCCC1
|
O=C(NC1CCCC1)C1CCCNC1
| 282.384
| 76.1154
| 1.2241
| 4
| 2
|
C[C@@H](CNC(=O)NCC1COC1)c1ccc(F)cc1
| 624,894,161
|
UTQOIEANUJOFLI-JTQLQIEISA-N
| 266.316
| 1.875
| 0
| 10
|
CDAE
| null |
C[C@@H](CNC(=O)NCC1COC1)c1ccc(F)cc1
| true
|
CC(CCC1CCC1)CCC(C)C1CCC(C)CC1
|
O=C(NCCc1ccccc1)NCC1COC1
| 266.316
| 70.5254
| 1.8748
| 2
| 2
|
CC1(C)[C@H]2C[C@H](CNCC3=C[C@H](O)[C@@H](N)C3)C[C@H]21
| 2,067,769,360
|
OMSKJCSKHGDILX-HNGSFYKJSA-N
| 250.386
| 1.277
| 0
| 10
|
CDAE
| null |
CC1(C)[C@@H]2C[C@@H](CNCC3=C[C@H](O)[C@@H](N)C3)C[C@@H]21
| false
|
CC1CC(CCCC2CC3C(C2)C3(C)C)CC1C
|
C1=C(CNCC2CC3CC3C2)CCC1
| 250.386
| 73.0369
| 1.2765
| 3
| 3
|
COCCN(C(=O)NC[C@H](CC(=O)O)C(F)F)C1CC1
| 2,180,012,639
|
TXBSBANOXIWROZ-QMMMGPOBSA-N
| 294.298
| 1.163
| 0
| 10
|
CDAE
| null |
COCCN(C(=O)NC[C@H](CC(=O)O)C(F)F)C1CC1
| true
|
CCCCC(C(C)CCC(CC(C)C)C(C)C)C1CC1
|
C1CC1
| 294.298
| 66.7495
| 1.1628
| 3
| 2
|
CCCn1nc(C)c(N)c1N(C)[C@H](C)CCN(C)C
| 2,273,171,012
|
UROYCLJFCPGTNU-LLVKDONJSA-N
| 267.421
| 1.96
| 0
| 10
|
CDAE
| null |
CCCn1nc(C)c(N)c1N(C)[C@H](C)CCN(C)C
| true
|
CCCC1CC(C)C(C)C1C(C)C(C)CCC(C)C
|
c1cn[nH]c1
| 267.421
| 82.7034
| 1.96012
| 5
| 1
|
C[C@H](COC(=O)[C@@]1(C)CCC(=O)NC1)C(F)(F)F
| 798,777,736
|
OBXRFZMDXCERAV-XCBNKYQSSA-N
| 267.247
| 1.644
| 0
| 10
|
CDAE
| null |
C[C@H](COC(=O)[C@@]1(C)CCC(=O)NC1)C(F)(F)F
| true
|
CC1CCC(C)(C(C)CCC(C)C(C)(C)C)CC1
|
O=C1CCCCN1
| 267.247
| 56.5287
| 1.6443
| 3
| 1
|
CCn1nc(C)c(C(=O)N2CC[C@H](CNCCCF)C2)n1
| 1,690,760,574
|
WPCXIOUGOOUEJN-GFCCVEGCSA-N
| 297.378
| 1.018
| 0
| 10
|
CDAE
| null |
CCn1nc(C)c(C(=O)N2CC[C@H](CNCCCF)C2)n1
| true
|
CCCCCCC1CCC(C(C)C2CC(CC)CC2C)C1
|
O=C(c1cn[nH]n1)N1CCCC1
| 297.378
| 77.9052
| 1.01772
| 5
| 1
|
COCC1(C(=O)N(CCCC(=O)O)C(C)C)CC1
| 2,040,158,787
|
YEZVCOSOJPOKNQ-UHFFFAOYSA-N
| 257.33
| 1.515
| 0
| 10
|
CDAE
| null |
COCC1(C(=O)N(CCCC(=O)O)C(C)C)CC1
| true
|
CCCC1(C(C)C(CCCC(C)C)C(C)C)CC1
|
C1CC1
| 257.33
| 67.2618
| 1.5148
| 3
| 1
|
CC(C)CN(C(=O)[C@]1(CN)CCCOC1)C1CC1
| 710,431,146
|
XZRMTCYLWMXTEN-AWEZNQCLSA-N
| 254.374
| 1.389
| 0
| 10
|
CDAE
| null |
CC(C)CN(C(=O)[C@]1(CN)CCCOC1)C1CC1
| true
|
CCC1(C(C)C(CC(C)C)C2CC2)CCCCC1
|
O=C(NC1CC1)C1CCCOC1
| 254.374
| 71.1134
| 1.3889
| 3
| 1
|
C[C@@H]1COCC[C@@H]1c1nc2c(n1C)CC[C@@H](C(=O)O)C2
| 312,230,835
|
FNRLCXJEUYWKSB-MXWKQRLJSA-N
| 278.352
| 1.75
| 0
| 10
|
CDAE
| null |
C[C@@H]1COCC[C@@H]1c1nc2c(n1C)CC[C@@H](C(=O)O)C2
| true
|
CC(C)C1CCC2C(C1)CC(C1CCCCC1C)C2C
|
C1CCc2[nH]c(C3CCOCC3)nc2C1
| 278.352
| 73.6998
| 1.7496
| 4
| 1
|
Cc1cc(C[C@@H]2CCC[C@H]2NC[C@@H](C)O)n(C)n1
| 852,654,077
|
FIMQPJZSSOLQKR-MBNYWOFBSA-N
| 251.374
| 1.41
| 0
| 10
|
CDAE
| null |
Cc1cc(C[C@@H]2CCC[C@H]2NC[C@@H](C)O)n(C)n1
| true
|
CC(C)CCC1CCCC1CC1CC(C)CC1C
|
c1cc(CC2CCCC2)[nH]n1
| 251.374
| 72.4615
| 1.41012
| 4
| 2
|
N[C@H](c1cnc(C2CC2)nc1)[C@H](O)C1CCOCC1
| 2,229,458,962
|
AQOLTZBJUCKDNT-CHWSQXEVSA-N
| 263.341
| 1.141
| 0
| 10
|
CDAE
| null |
N[C@H](c1cnc(C2CC2)nc1)[C@H](O)C1CCOCC1
| true
|
CC(C1CCCCC1)C(C)C1CCC(C2CC2)CC1
|
c1nc(C2CC2)ncc1CCC1CCOCC1
| 263.341
| 70.4852
| 1.1413
| 5
| 2
|
FC(F)O[C@H]1CCCN(C[C@@H]2[C@H]3CCNC[C@@H]32)C1
| 2,220,177,329
|
GWTZZVULJKBBMD-FIQHERPVSA-N
| 260.328
| 1.546
| 0
| 10
|
CDAE
| null |
FC(F)O[C@H]1CCCN(C[C@@H]2[C@H]3CCNC[C@@H]32)C1
| true
|
CC(C)CC1CCCC(CC2C3CCCCC32)C1
|
C1CCN(CC2C3CCNCC32)CC1
| 260.328
| 64.5077
| 1.5455
| 3
| 1
|
C[C@]12CC[C@H]1CCN2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O
| 2,333,064,309
|
SQHQZHSPLBTPJO-ROKJBNPBSA-N
| 264.325
| 1.386
| 0
| 10
|
CDAE
| null |
C[C@]12CC[C@H]1CCN2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O
| true
|
CC(C)C1C2CC(C(C)C3CCC4CCC43C)C1C2
|
O=C(N1CC2CC1C2)N1CCC2CCC21
| 264.325
| 67.5748
| 1.3857
| 2
| 1
|
C[C@H](N)COCC(=O)c1nsc(C(C)(C)C)n1
| 2,005,950,505
|
YMLVVIZIWFTFBP-ZETCQYMHSA-N
| 257.359
| 1.382
| 0
| 10
|
CDAE
| null |
C[C@H](N)COCC(=O)c1nsc(C(C)(C)C)n1
| true
|
CC(C)CCCC(C)C1CCC(C(C)(C)C)C1
|
c1ncsn1
| 257.359
| 67.4079
| 1.3821
| 6
| 1
|
COC(=O)/C(=C/c1snnc1C)NC(=O)OC(C)(C)C
| 705,016,538
|
YOVNUROZVUXXDO-VURMDHGXSA-N
| 299.352
| 1.885
| 0
| 10
|
CDAE
| null |
COC(=O)/C(=C/c1snnc1C)NC(=O)OC(C)(C)C
| true
|
CCC(C)C(CC(C)CC(C)(C)C)CC1CCCC1C
|
c1csnn1
| 299.352
| 74.0087
| 1.88512
| 7
| 1
|
C[C@@H](NC(=O)N1CC[S@](=O)C(C)(C)C1)C1CC1
| 2,301,656,430
|
QGQORBLXSDZLEO-XLFHBGCDSA-N
| 258.387
| 1.337
| 0
| 10
|
CDAE
| null |
C[C@@H](NC(=O)N1CC[S@](=O)C(C)(C)C1)C1CC1
| true
|
CC(CC(C)C1CCC(C)C(C)(C)C1)C1CC1
|
O=C(NCC1CC1)N1CCS(=O)CC1
| 258.387
| 69.3791
| 1.3374
| 2
| 1
|
Cn1cncc1CC(=O)N1C[C@H](NCCCF)C(C)(C)C1
| 1,717,902,837
|
GZGMYMHTCZBOAF-ZDUSSCGKSA-N
| 296.39
| 1.149
| 0
| 10
|
CDAE
| null |
Cn1cncc1CC(=O)N1C[C@H](NCCCF)C(C)(C)C1
| true
|
CCCCCC1CC(C(C)CC2CCCC2C)CC1(C)C
|
O=C(Cc1cnc[nH]1)N1CCCC1
| 296.39
| 79.6557
| 1.1488
| 4
| 1
|
C[C@@H]1OCC[C@H]1CC(=O)NCC(C)(C)CC(=O)O
| 2,075,541,450
|
DTKHOCSSHTVCHB-UWVGGRQHSA-N
| 257.33
| 1.419
| 0
| 10
|
CDAE
| null |
C[C@@H]1OCC[C@H]1CC(=O)NCC(C)(C)CC(=O)O
| true
|
CC(C)CC(C)(C)CCC(C)CC1CCCC1C
|
C1CCOC1
| 257.33
| 67.1815
| 1.4186
| 3
| 2
|
CCNC(=O)CC(=O)N1CCO[C@H](C(C)(C)C)CC1
| 1,124,025,125
|
IFXYOIJRUDWWCU-NSHDSACASA-N
| 270.373
| 1.176
| 0
| 10
|
CDAE
| null |
CCNC(=O)CC(=O)N1CCO[C@H](C(C)(C)C)CC1
| true
|
CCCC(C)CC(C)C1CCCC(C(C)(C)C)CC1
|
C1CNCCOC1
| 270.373
| 73.6927
| 1.1762
| 3
| 1
|
O=C(O)[C@]1(NC[C@@H](CO)C2CC2)CCC12CCC2
| 2,325,135,867
|
BIPMFQZTUHWDFP-SMDDNHRTSA-N
| 253.342
| 1.382
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(NC[C@@H](CO)C2CC2)CCC12CCC2
| true
|
CCC(CCC1(C(C)C)CCC12CCC2)C1CC1
|
C1CC2(C1)CCC2NCCC1CC1
| 253.342
| 67.1873
| 1.382
| 3
| 3
|
CC(C)C(C)(C)C(=O)N1C[C@@H]2CC[C@@]2(C(=O)O)C1
| 2,033,963,280
|
HXWQFMCSYUFTJE-IINYFYTJSA-N
| 253.342
| 1.992
| 0
| 10
|
CDAE
| null |
CC(C)C(C)(C)C(=O)N1C[C@@H]2CC[C@@]2(C(=O)O)C1
| true
|
CC(C)C(C)(C)C(C)C1CC2CCC2(C(C)C)C1
|
C1CC2CNCC12
| 253.342
| 67.9918
| 1.9918
| 2
| 1
|
O=C(O)[C@]1(O[C@@H]2CCOC2)CCC[C@H]2CNCC[C@@H]21
| 2,225,429,411
|
MHHHHSBFJQKDQT-OPDFLTKYSA-N
| 269.341
| 1.025
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(O[C@@H]2CCOC2)CCC[C@H]2CNCC[C@@H]21
| true
|
CC(C)C1(CC2CCCC2)CCCC2CCCCC21
|
C1CC2CNCCC2C(OC2CCOC2)C1
| 269.341
| 68.9935
| 1.0249
| 4
| 2
|
CNc1ccc(S(=O)(=O)N[C@@]2(C)CCC[C@@H]2O)cc1
| 2,126,322,709
|
RYOWFGAQDIWIGJ-STQMWFEESA-N
| 284.381
| 1.31
| 0
| 10
|
CDAE
| null |
CNc1ccc(S(=O)(=O)N[C@@]2(C)CCC[C@@H]2O)cc1
| true
|
CCC1CCC(C(C)(C)CC2(C)CCCC2C)CC1
|
O=S(=O)(NC1CCCC1)c1ccccc1
| 284.381
| 74.573
| 1.3101
| 4
| 3
|
CO[C@@H]1CCC[C@@H]1N(C)C[C@H]1COCCC(F)(F)[C@H]1N
| 2,153,416,539
|
WQYPKINXNWZSTR-RVMXOQNASA-N
| 292.37
| 1.485
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CCC[C@@H]1N(C)C[C@H]1COCCC(F)(F)[C@H]1N
| true
|
CCC1CCCC1C(C)CC1CCCCC(C)(C)C1C
|
C1CCC(CNC2CCCC2)COC1
| 292.37
| 72.9144
| 1.4848
| 4
| 1
|
CCN=c1nc(N2C[C@H]3CC(F)(F)C[C@H]3C2)s[nH]1
| 2,062,774,682
|
LEFXJIWKALJKEN-OCAPTIKFSA-N
| 274.34
| 1.873
| 0
| 10
|
CDAE
| null |
CCN=c1nc(N2C[C@@H]3CC(F)(F)C[C@@H]3C2)s[nH]1
| false
|
CCCC1CCC(C2CC3CC(C)(C)CC3C2)C1
|
N=c1nc(N2CC3CCCC3C2)s[nH]1
| 274.34
| 65.9427
| 1.8733
| 4
| 1
|
CCCc1noc(CN(C)C[C@H]2CCC(F)(F)[C@@H]2N)n1
| 2,160,398,453
|
BKUVUUYRJWEDQL-BXKDBHETSA-N
| 288.342
| 1.827
| 0
| 10
|
CDAE
| null |
CCCc1noc(CN(C)C[C@H]2CCC(F)(F)[C@@H]2N)n1
| true
|
CCCC1CCC(CC(C)CC2CCC(C)(C)C2C)C1
|
c1noc(CNCC2CCCC2)n1
| 288.342
| 70.2734
| 1.8265
| 5
| 1
|
CCOC[C@@H](NC(=O)NC[C@@H]1C(C)(C)C1(F)F)C(=O)O
| 1,968,028,739
|
MLXAKGMQGWYGKA-HTQZYQBOSA-N
| 294.298
| 1.067
| 0
| 10
|
CDAE
| null |
CCOC[C@@H](NC(=O)NC[C@@H]1C(C)(C)C1(F)F)C(=O)O
| true
|
CCCCC(CC(C)CCC1C(C)(C)C1(C)C)C(C)C
|
C1CC1
| 294.298
| 66.6692
| 1.0666
| 3
| 3
|
COC[C@]1(C)C[C@@H]1CN1CC[C@](CO)(C(F)(F)F)C1
| 2,269,277,096
|
BKUXUVUVDWVYCA-WOPDTQHZSA-N
| 281.318
| 1.906
| 0
| 10
|
CDAE
| null |
COC[C@]1(C)C[C@@H]1CN1CC[C@](CO)(C(F)(F)F)C1
| true
|
CCCC1(C)CC1CC1CCC(CC)(C(C)(C)C)C1
|
C1CCN(CC2CC2)C1
| 281.318
| 64.7208
| 1.9057
| 3
| 1
|
CCOc1ccccc1OCc1ccc(NN)nn1
| 704,086,641
|
IKQQQSNHADEMLH-UHFFFAOYSA-N
| 260.297
| 1.74
| 0
| 10
|
CDAE
| null |
CCOc1ccccc1OCc1ccc(NN)nn1
| true
|
CCCC1CCCCC1CCC1CCC(CC)CC1
|
c1ccc(OCc2cccnn2)cc1
| 260.297
| 71.7851
| 1.7399
| 6
| 2
|
CCCc1cnnc([C@@H](N)c2n[nH]cc2Br)c1
| 2,250,830,786
|
NJDWHGZAPNVBHJ-SNVBAGLBSA-N
| 296.172
| 1.963
| 0
| 10
|
CDAE
| null |
CCCc1cnnc([C@@H](N)c2n[nH]cc2Br)c1
| true
|
CCCC1CCCC(C(C)C2CCCC2C)C1
|
c1cnnc(Cc2cc[nH]n2)c1
| 296.172
| 68.3451
| 1.9628
| 4
| 2
|
CCCN1CCC(N=c2[nH]c3cnc(Cl)nc3[nH]2)CC1
| 2,184,881,499
|
DPFRGYWLDRRANJ-UHFFFAOYSA-N
| 294.79
| 1.715
| 0
| 10
|
CDAE
| null |
CCCN1CCC(N=c2[nH]c3cnc(Cl)nc3[nH]2)CC1
| true
|
CCCC1CCC(CC2CC3CCC(C)CC3C2)CC1
|
c1ncc2[nH]c(=NC3CCNCC3)[nH]c2n1
| 294.79
| 78.5654
| 1.7145
| 4
| 2
|
C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1cc(Cl)ncn1
| 2,095,461,399
|
JJULZJHHKVVCEV-XVKPBYJWSA-N
| 286.763
| 1.599
| 0
| 10
|
CDAE
| null |
C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1cc(Cl)ncn1
| true
|
CC1CCCC(CC(C)C(C)C(C)CC(C)(C)C)C1
|
c1cncnc1
| 286.763
| 73.9471
| 1.5994
| 5
| 2
|
Cc1nnc(C[C@H](O)[C@@H]2CC23CCOCC3)s1
| 698,560,927
|
GNSCQFKMFWJNLY-UWVGGRQHSA-N
| 254.355
| 1.567
| 0
| 10
|
CDAE
| null |
Cc1nnc(C[C@H](O)[C@@H]2CC23CCOCC3)s1
| true
|
CC1CCC(CC(C)C2CC23CCCCC3)C1
|
c1nnc(CCC2CC23CCOCC3)s1
| 254.355
| 64.9498
| 1.56662
| 5
| 1
|
NC1(CC(=O)N[C@@H]2C[C@@H]3COC[C@H]32)CCCCC1
| 2,027,339,198
|
AGYDVRNMOZGKDR-IJLUTSLNSA-N
| 252.358
| 1.189
| 0
| 10
|
CDAE
| null |
NC1(CC(=O)N[C@@H]2C[C@@H]3COC[C@H]32)CCCCC1
| true
|
CC(CC1CC2CCCC21)CC1(C)CCCCC1
|
O=C(CC1CCCCC1)NC1CC2COCC21
| 252.358
| 68.9671
| 1.1892
| 3
| 2
|
NC[C@H]1CCC[C@@H]1N[C@H]1CC[C@](O)(C(F)(F)F)CC1
| 2,134,009,314
|
YDUUZGGVJPENPH-WYUUTHIRSA-N
| 280.334
| 1.939
| 0
| 10
|
CDAE
| null |
NC[C@H]1CCC[C@@H]1N[C@H]1CC[C@](O)(C(F)(F)F)CC1
| true
|
CCC1CCCC1CC1CCC(C)(C(C)(C)C)CC1
|
C1CCC(NC2CCCC2)CC1
| 280.334
| 66.5799
| 1.9394
| 3
| 3
|
CN(C[C@@H]1OCC[C@H]1F)C[C@]1(CCF)CCCN1
| 2,082,243,921
|
OSUFVGVQSZYRMH-FRRDWIJNSA-N
| 262.344
| 1.527
| 0
| 10
|
CDAE
| null |
CN(C[C@@H]1OCC[C@H]1F)C[C@]1(CCF)CCCN1
| true
|
CCCC1(CC(C)CC2CCCC2C)CCCC1
|
C1CNC(CNCC2CCCO2)C1
| 262.344
| 67.3097
| 1.527
| 3
| 1
|
CN[C@@H](CN(C)Cc1ccnc(C)c1)C1CCOCC1
| 2,208,080,276
|
MLPGVNMSUANRIZ-INIZCTEOSA-N
| 277.412
| 1.836
| 0
| 10
|
CDAE
| null |
CN[C@@H](CN(C)Cc1ccnc(C)c1)C1CCOCC1
| true
|
CCC(CC(C)CC1CCCC(C)C1)C1CCCCC1
|
c1cc(CNCCC2CCOCC2)ccn1
| 277.412
| 81.6987
| 1.83642
| 4
| 1
|
CO[C@H]1C[C@H](N2CC[C@@H]3COC[C@H]3C2)C[C@H]1OC
| 2,067,144,028
|
ATPULBKOMQXFNR-KSTCHIGDSA-N
| 255.358
| 1.147
| 0
| 10
|
CDAE
| null |
CO[C@H]1C[C@H](N2CC[C@@H]3COC[C@H]3C2)C[C@H]1OC
| true
|
CCC1CC(C2CCC3CCCC3C2)CC1CC
|
C1CCC(N2CCC3COCC3C2)C1
| 255.358
| 68.605
| 1.1471
| 4
| 0
|
CN(C(=O)c1cc(O)cc(Br)c1)C1CNC1
| 700,807,288
|
BFOYXMDOBFVCDX-UHFFFAOYSA-N
| 285.141
| 1.199
| 0
| 10
|
CDAE
| null |
CN(C(=O)c1cc(O)cc(Br)c1)C1CNC1
| true
|
CC1CC(C)CC(C(C)C(C)C2CCC2)C1
|
O=C(NC1CNC1)c1ccccc1
| 285.141
| 64.558
| 1.1985
| 3
| 2
|
CCc1n[nH]c(=N[C@]2(C(F)(F)F)CCNC2)s1
| 1,997,413,558
|
BIHXSTNQXHKHLX-MRVPVSSYSA-N
| 266.292
| 1.229
| 0
| 10
|
CDAE
| null |
CCc1n[nH]c(=N[C@]2(C(F)(F)F)CCNC2)s1
| true
|
CCC1CCC(CC2(C(C)(C)C)CCCC2)C1
|
c1n[nH]c(=NC2CCNC2)s1
| 266.292
| 57.6784
| 1.2287
| 4
| 2
|
C[C@@H](O)Cc1cn(CC[C@H]2COC(C)(C)C2)nn1
| 1,968,195,570
|
JZMFQPVALQSHMA-GHMZBOCLSA-N
| 253.346
| 1.407
| 0
| 10
|
CDAE
| null |
C[C@@H](O)Cc1cn(CC[C@H]2COC(C)(C)C2)nn1
| true
|
CC(C)CC1CCC(CCC2CCC(C)(C)C2)C1
|
c1cn(CCC2CCOC2)nn1
| 253.346
| 68.1618
| 1.4066
| 5
| 1
|
CC(C)(C)NC[C@@H]1CC[C@@H](CN2CC3(CCO3)C2)O1
| 2,115,166,857
|
HXQLQNNWQIVKAC-STQMWFEESA-N
| 268.401
| 1.397
| 0
| 10
|
CDAE
| null |
CC(C)(C)NC[C@@H]1CC[C@@H](CN2CC3(CCO3)C2)O1
| true
|
CC(C)(C)CCC1CCC(CC2CC3(CCC3)C2)C1
|
C1COC(CN2CC3(CCO3)C2)C1
| 268.401
| 75.3907
| 1.3968
| 4
| 1
|
CN(CCC(F)(F)C(F)F)[C@H]1CO[C@@]2(CCNC2)C1
| 2,137,098,543
|
LQMASZXURSJYBU-KOLCDFICSA-N
| 284.297
| 1.73
| 0
| 10
|
CDAE
| null |
CN(CCC(F)(F)C(F)F)[C@H]1CO[C@@]2(CCNC2)C1
| true
|
CC(CCC(C)(C)C(C)C)C1CCC2(CCCC2)C1
|
C1COC2(C1)CCNC2
| 284.297
| 62.7727
| 1.7297
| 3
| 1
|
CC1(C)CO[C@H](CN2CCN[C@@](C)(C3CC3)C2)C1
| 708,407,403
|
OIADCSGVCPPQOD-DZGCQCFKSA-N
| 252.402
| 1.875
| 0
| 10
|
CDAE
| null |
CC1(C)CO[C@H](CN2CCN[C@@](C)(C3CC3)C2)C1
| true
|
CC1(C)CCC(CC2CCCC(C)(C3CC3)C2)C1
|
C1COC(CN2CCNC(C3CC3)C2)C1
| 252.402
| 73.7097
| 1.8754
| 3
| 1
|
COCCOc1ccnc(N2CC(C)(C)C[C@H]2CO)n1
| 1,914,720,742
|
OTVLBMVYJAMBBW-NSHDSACASA-N
| 281.356
| 1.099
| 0
| 10
|
CDAE
| null |
COCCOc1ccnc(N2CC(C)(C)C[C@H]2CO)n1
| true
|
CCCCCC1CCCC(C2CC(C)(C)CC2CC)C1
|
c1cnc(N2CCCC2)nc1
| 281.356
| 76.0208
| 1.099
| 6
| 1
|
N[C@@H]1C[C@@H]2C[C@H]1C[C@]2(O)c1cncc2cnccc12
| 2,331,048,088
|
XMJOKIGCXJCIMX-YZENIEGJSA-N
| 255.321
| 1.575
| 0
| 10
|
CDAE
| null |
N[C@@H]1C[C@@H]2C[C@H]1C[C@]2(O)c1cncc2cnccc12
| true
|
CC1CC2CC1CC2(C)C1CCCC2CCCCC21
|
c1cc2c(C3CC4CCC3C4)cncc2cn1
| 255.321
| 72.2412
| 1.5746
| 4
| 2
|
CC[C@](CO)(CN(C)[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]21)NC(C)C
| 2,142,693,440
|
ZLXRLFQIAHFHKI-YUDUXTHKSA-N
| 266.429
| 1.712
| 0
| 10
|
CDAE
| null |
CC[C@](CO)(CN(C)[C@H]1[C@@H]2C[C@@H]2[C@@H]2C[C@@H]21)NC(C)C
| false
|
CCC(CC)(CC(C)C)CC(C)C1C2CC2C2CC21
|
C1C2CC2C2CC12
| 266.429
| 77.9915
| 1.7117
| 3
| 2
|
COC(=O)[C@@](C)(O)CN1CCO[C@H](c2ccccc2F)C1
| 330,842,378
|
MRBHBJZMXYSMOE-ZFWWWQNUSA-N
| 297.326
| 1.123
| 0
| 10
|
CDAE
| null |
COC(=O)[C@@](C)(O)CN1CCO[C@H](c2ccccc2F)C1
| true
|
CCC(C)C(C)(C)CC1CCCC(C2CCCCC2C)C1
|
c1ccc(C2CNCCO2)cc1
| 297.326
| 74.1728
| 1.123
| 5
| 1
|
CO[C@H]([C@@H](C[C@]12CO[C@](C)(C1)C2)NN)C(C)(C)C
| 2,082,654,564
|
YRFJAMKRFSMMPB-OXHZDVMGSA-N
| 256.39
| 1.839
| 0
| 10
|
CDAE
| null |
CO[C@H]([C@@H](C[C@]12CO[C@](C)(C1)C2)NN)C(C)(C)C
| true
|
CCC(CC12CCC(C)(C1)C2)C(CC)C(C)(C)C
|
C1OC2CC1C2
| 256.39
| 72.0041
| 1.8386
| 4
| 2
|
C[C@H](N[C@@H]1CCN(C)[C@@H]1C)c1ccc(S(C)(=O)=O)cc1
| 719,559,252
|
MUFXFCUMYUMVNG-YWPYICTPSA-N
| 296.436
| 1.833
| 0
| 10
|
CDAE
| null |
C[C@H](N[C@@H]1CCN(C)[C@@H]1C)c1ccc(S(C)(=O)=O)cc1
| true
|
CC(CC1CCC(C)C1C)C1CCC(C(C)(C)C)CC1
|
c1ccc(CNC2CCNC2)cc1
| 296.436
| 81.5995
| 1.8333
| 4
| 1
|
C[C@]1(O)CCCN(C(=O)[C@H]2COC3(CCC3)C2)C1
| 2,257,147,736
|
ZIXWXBHOUVPKDE-YPMHNXCESA-N
| 253.342
| 1.319
| 0
| 10
|
CDAE
| null |
C[C@]1(O)CCCN(C(=O)[C@H]2COC3(CCC3)C2)C1
| true
|
CC(C1CCCC(C)(C)C1)C1CCC2(CCC2)C1
|
O=C(C1COC2(CCC2)C1)N1CCCCC1
| 253.342
| 67.0788
| 1.319
| 3
| 1
|
CC[C@](C)(CCCCS(C)(=O)=O)C(=O)OC
| 1,978,741,330
|
SGSIVXNUSIMQPQ-LLVKDONJSA-N
| 250.36
| 1.791
| 0
| 10
|
CDAE
| null |
CC[C@](C)(CCCCS(C)(=O)=O)C(=O)OC
| true
|
CCC(C)C(C)(CC)CCCCC(C)(C)C
| 250.36
| 63.9758
| 1.7906
| 4
| 0
|
|
CCC[C@@H]1C[C@@H]1CNC(=O)NC[C@H]1CC[C@@H]1C(=O)O
| 2,135,373,075
|
XNHTTYFICFIXGZ-KKOKHZNYSA-N
| 268.357
| 1.833
| 0
| 10
|
CDAE
| null |
CCC[C@@H]1C[C@@H]1CNC(=O)NC[C@H]1CC[C@@H]1C(=O)O
| true
|
CCCC1CC1CCC(C)CCC1CCC1C(C)C
|
O=C(NCC1CCC1)NCC1CC1
| 268.357
| 71.7562
| 1.8326
| 2
| 3
|
CCCN(CC)C1CN(C[C@H]2COC(C)(C)CO2)C1
| 2,141,156,751
|
JHVFFWQGPKVRAV-AWEZNQCLSA-N
| 270.417
| 1.597
| 0
| 10
|
CDAE
| null |
CCCN(CC)C1CN(C[C@H]2COC(C)(C)CO2)C1
| true
|
CCCC(CC)C1CC(CC2CCC(C)(C)CC2)C1
|
C1CN(CC2COCCO2)C1
| 270.417
| 77.537
| 1.5965
| 4
| 0
|
CC1(C)CN(CC(=O)N2CCCCC2)C[C@@H]1CCO
| 2,230,119,726
|
WKLHMHGKHQUQMH-ZDUSSCGKSA-N
| 268.401
| 1.339
| 0
| 10
|
CDAE
| null |
CC1(C)CN(CC(=O)N2CCCCC2)C[C@@H]1CCO
| true
|
CCCC1CC(CC(C)C2CCCCC2)CC1(C)C
|
O=C(CN1CCCC1)N1CCCCC1
| 268.401
| 75.8448
| 1.3393
| 3
| 1
|
C[C@]1(CO)COCCN1c1nc2c(s1)CCC2
| 2,003,262,557
|
PBTMLJNVXWMGRL-LBPRGKRZSA-N
| 254.355
| 1.219
| 0
| 10
|
CDAE
| null |
C[C@]1(CO)COCCN1c1nc2c(s1)CCC2
| true
|
CCC1(C)CCCCC1C1CC2CCCC2C1
|
C1Cc2nc(N3CCOCC3)sc2C1
| 254.355
| 67.7948
| 1.2194
| 5
| 1
|
Cc1cc(NC(=O)[C@H](C)[C@@H](C)C(=O)O)ccc1O
| 235,573,847
|
UMZCPLQMJIWLBQ-RKDXNWHRSA-N
| 251.282
| 1.996
| 0
| 10
|
CDAE
| null |
Cc1cc(NC(=O)[C@H](C)[C@@H](C)C(=O)O)ccc1O
| true
|
CC(C)C(C)C(C)C(C)CC1CCC(C)C(C)C1
|
c1ccccc1
| 251.282
| 67.4373
| 1.99592
| 3
| 3
|
Cc1cccc([C@@H]([C@H](C)N)N2CCO[C@@H]3COC[C@@H]32)c1
| 2,357,206,584
|
ZBZVTSXBJVEQJF-ARLBYUKCSA-N
| 276.38
| 1.483
| 0
| 10
|
CDAE
| null |
Cc1cccc([C@@H]([C@H](C)N)N2CCO[C@@H]3COC[C@@H]32)c1
| true
|
CC1CCCC(C(C(C)C)C2CCCC3CCCC32)C1
|
c1ccc(CN2CCOC3COCC32)cc1
| 276.38
| 78.6224
| 1.48292
| 4
| 1
|
CC[C@@H]1C[C@@H]1CCN(C)[C@@H]1CC[C@](N)(C(=O)OC)C1
| 2,228,230,527
|
FZEVLWGELLPNAU-QVHKTLOISA-N
| 268.401
| 1.777
| 0
| 10
|
CDAE
| null |
CC[C@@H]1C[C@@H]1CCN(C)[C@@H]1CC[C@](N)(C(=O)OC)C1
| true
|
CCC1CC1CCC(C)C1CCC(C)(C(C)CC)C1
|
C1CCC(NCCC2CC2)C1
| 268.401
| 75.7084
| 1.7774
| 4
| 1
|
C[C@@H](F)[C@H](N)CN1CCN(C)C[C@@H]1c1ccccc1
| 1,878,674,186
|
YQUQVFKYIVHMPJ-BPLDGKMQSA-N
| 265.376
| 1.66
| 0
| 10
|
CDAE
| null |
C[C@@H](F)[C@H](N)CN1CCN(C)C[C@@H]1c1ccccc1
| true
|
CC1CCC(CC(C)C(C)C)C(C2CCCCC2)C1
|
c1ccc(C2CNCCN2)cc1
| 265.376
| 76.7984
| 1.6604
| 3
| 1
|
COCCN(C[C@@H]1CC[C@@H](CN)C1)[C@H]1CCCOC1
| 1,888,823,615
|
GBIDTQYTPPWLDJ-KFWWJZLASA-N
| 270.417
| 1.489
| 0
| 10
|
CDAE
| null |
COCCN(C[C@@H]1CC[C@@H](CN)C1)[C@H]1CCCOC1
| true
|
CCCCC(CC1CCC(CC)C1)C1CCCCC1
|
C1CCC(CNC2CCCOC2)C1
| 270.417
| 77.1754
| 1.4888
| 4
| 1
|
CCOC(=O)CCS(=O)(=O)NC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C
| 885,623,986
|
RTKZNSBHFCIACM-KXNHARMFSA-N
| 289.397
| 1.151
| 0
| 10
|
CDAE
| null |
CCOC(=O)CCS(=O)(=O)NC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C
| true
|
CCCC(C)CCC(C)(C)CCC1CC1C1CC1C
|
C1CC1C1CC1
| 289.397
| 71.9075
| 1.1511
| 4
| 1
|
NN[C@@H](c1cnc2scnc2c1)[C@]12COC[C@H](C1)C2
| 2,273,081,525
|
QCYNEDYBJDFOJU-QWRKXWFKSA-N
| 276.365
| 1.622
| 0
| 10
|
CDAE
| null |
NN[C@@H](c1cnc2scnc2c1)[C@]12COC[C@H](C1)C2
| true
|
CCC(C1CCC2CCCC2C1)C12CCCC(C1)C2
|
c1nc2cc(CC34COCC(C3)C4)cnc2s1
| 276.365
| 73.4551
| 1.6223
| 6
| 2
|
CCN[C@@H](c1cc(C)ncn1)[C@H](O)c1ccncc1
| 2,141,507,937
|
SRIVYEPHQIMJSB-UONOGXRCSA-N
| 258.325
| 1.564
| 0
| 10
|
CDAE
| null |
CCN[C@@H](c1cc(C)ncn1)[C@H](O)c1ccncc1
| true
|
CCCC(C1CCCC(C)C1)C(C)C1CCCCC1
|
c1cc(CCc2ccncn2)ccn1
| 258.325
| 72.3835
| 1.56422
| 5
| 2
|
CN[C@H](CO)CCN1CCC[C@@](F)(C(F)(F)F)C1
| 2,041,102,906
|
SDWHNGNDUOSHSW-UWVGGRQHSA-N
| 272.286
| 1.323
| 0
| 10
|
CDAE
| null |
CN[C@H](CO)CCN1CCC[C@@](F)(C(F)(F)F)C1
| true
|
CCC(CC)CCC1CCCC(C)(C(C)(C)C)C1
|
C1CCNCC1
| 272.286
| 60.1185
| 1.3232
| 3
| 2
|
C[C@@H](C(N)=S)S(=O)(=O)N(C)C[C@@H]1C[C@@H]2CC[C@H]1C2
| 2,312,921,250
|
VSNVNJYWDZZQDZ-VLEAKVRGSA-N
| 290.454
| 1.359
| 0
| 10
|
CDAE
| null |
C[C@@H](C(N)=S)S(=O)(=O)N(C)C[C@@H]1C[C@@H]2CC[C@H]1C2
| true
|
CC(C)C(C)C(C)(C)C(C)CC1CC2CCC1C2
|
C1CC2CCC1C2
| 290.454
| 76.7352
| 1.3588
| 3
| 1
|
CCn1cc(CNCc2snnc2C2CC2)cn1
| 2,314,403,711
|
AAXGJSOJJSYZMI-UHFFFAOYSA-N
| 263.37
| 1.922
| 0
| 10
|
CDAE
| null |
CCn1cc(CNCc2snnc2C2CC2)cn1
| true
|
CCC1CCC(CCCC2CCCC2C2CC2)C1
|
c1n[nH]cc1CNCc1snnc1C1CC1
| 263.37
| 70.3287
| 1.9217
| 6
| 1
|
Cc1nnc(CCC(=O)NC[C@]23C[C@H]2COC32CCC2)o1
| 1,363,853,233
|
SJFDSEHTIICDTQ-SMDDNHRTSA-N
| 291.351
| 1.386
| 0
| 10
|
CDAE
| null |
Cc1nnc(CCC(=O)NC[C@]23C[C@H]2COC32CCC2)o1
| true
|
CC(CCC1CCC(C)C1)CCC12CC1CCC21CCC1
|
O=C(CCc1nnco1)NCC12CC1COC21CCC1
| 291.351
| 73.4397
| 1.38602
| 5
| 1
|
C[C@H]1C[C@H](C)N(C(=O)c2cnn(C)c2N)[C@H](C)C1
| 1,964,992,124
|
AUENWICRCNJQFG-OWUUHHOZSA-N
| 250.346
| 1.651
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H](C)N(C(=O)c2cnn(C)c2N)[C@@H](C)C1
| false
|
CC1CC(C)C(C(C)C2CCC(C)C2C)C(C)C1
|
O=C(c1cn[nH]c1)N1CCCCC1
| 250.346
| 71.1119
| 1.6514
| 4
| 1
|
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