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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCOc1nc(N)nc(NC[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)n1
| 693,316,755
|
OAUQKMVZPZQTBV-RNLVFQAGSA-N
| 285.298
| 1.556
| 0
| 10
|
CDAE
| null |
CCOc1nc(N)nc(NC[C@H]2C[C@@H]3[C@H](C2)C3(F)F)n1
| false
|
CCCC1CC(C)CC(CCC2CC3C(C2)C3(C)C)C1
|
c1ncnc(NCC2CC3CC3C2)n1
| 285.298
| 68.5491
| 1.5557
| 6
| 2
|
CC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)CN)CC2
| 335,007,747
|
PZJCCQCSCUOAMS-NSHDSACASA-N
| 274.364
| 1.411
| 0
| 10
|
CDAE
| null |
CC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)CN)CC2
| true
|
CCC(C)C(C)C1CCC2CCC(C(C)C)CC2CC1
|
c1ccc2c(c1)CCNCC2
| 274.364
| 78.6529
| 1.4112
| 3
| 1
|
OCCNCCCNC[C@@H]1CCCC(F)(F)C1
| 2,303,210,373
|
OPODWYUZOBBMJF-LLVKDONJSA-N
| 250.333
| 1.374
| 0
| 10
|
CDAE
| null |
OCCNCCCNC[C@@H]1CCCC(F)(F)C1
| true
|
CCCCCCCCCC1CCCC(C)(C)C1
|
C1CCCCC1
| 250.333
| 64.3472
| 1.3735
| 3
| 3
|
Cc1cc(C(=O)OC[C@@H]2CN(C)C(=O)O2)c(C)[nH]1
| 802,930,757
|
DQAYXWHXXXDQFL-VIFPVBQESA-N
| 252.27
| 1.239
| 0
| 10
|
CDAE
| null |
Cc1cc(C(=O)OC[C@@H]2CN(C)C(=O)O2)c(C)[nH]1
| true
|
CC1CC(C)C(C(C)CCC2CC(C)C(C)C2)C1
|
O=C1NCC(COC(=O)c2cc[nH]c2)O1
| 252.27
| 63.4482
| 1.23894
| 4
| 1
|
CC[C@@]1(COCc2cncc(C)c2)COCCN1
| 2,049,927,675
|
XWFOZPPMARKALD-AWEZNQCLSA-N
| 250.342
| 1.675
| 0
| 10
|
CDAE
| null |
CC[C@@]1(COCc2cncc(C)c2)COCCN1
| true
|
CCC1(CCCC2CCCC(C)C2)CCCCC1
|
c1cncc(COCC2COCCN2)c1
| 250.342
| 70.4737
| 1.67522
| 4
| 1
|
CN1[C@H]2CC[C@H]1CC([C@H](C[C@@H]1CCOC1)NN)C2
| 400,919,154
|
DZVJKNYRFHHBNK-PYJNHQTQSA-N
| 253.39
| 1.118
| 0
| 10
|
CDAE
| null |
CN1[C@H]2CC[C@H]1CC([C@H](C[C@@H]1CCOC1)NN)C2
| true
|
CCC(CC1CCCC1)C1CC2CCC(C1)C2C
|
C1CC(CCC2CC3CCC(C2)N3)CO1
| 253.39
| 71.9511
| 1.1177
| 4
| 2
|
CC(C)C[C@@H](NC(=O)N[C@@H]1C[C@H]2CCC[C@@H]21)C(=O)O
| 2,087,579,463
|
OHZNVSPFDFOOAZ-WRWGMCAJSA-N
| 268.357
| 1.974
| 0
| 10
|
CDAE
| null |
CC(C)C[C@@H](NC(=O)N[C@@H]1C[C@H]2CCC[C@@H]21)C(=O)O
| true
|
CC(C)CC(CC(C)CC1CC2CCCC21)C(C)C
|
C1CC2CCC2C1
| 268.357
| 71.7822
| 1.9735
| 2
| 3
|
CC(C)C(C)(C)C[C@@H](C[C@@H]1CN(C)CCN1C)NN
| 713,254,070
|
QNNCEVQYQCRKGV-ZIAGYGMSSA-N
| 270.465
| 1.527
| 0
| 10
|
CDAE
| null |
CC(C)C(C)(C)C[C@@H](C[C@@H]1CN(C)CCN1C)NN
| true
|
CCC(CC1CC(C)CCC1C)CC(C)(C)C(C)C
|
C1CNCCN1
| 270.465
| 82.8791
| 1.5265
| 4
| 2
|
CC1(C)CCC[C@]1(O)CNC(=O)C[C@](C)(N)C1CCC1
| 2,201,506,042
|
WQRPHUPLPCGRPT-HOTGVXAUSA-N
| 282.428
| 1.951
| 0
| 10
|
CDAE
| null |
CC1(C)CCC[C@]1(O)CNC(=O)C[C@](C)(N)C1CCC1
| true
|
CC(CCC1(C)CCCC1(C)C)CC(C)(C)C1CCC1
|
O=C(CCC1CCC1)NCC1CCCC1
| 282.428
| 80.1419
| 1.9514
| 3
| 3
|
Cn1c(Cl)cnc1CNCC[C@@H]1CC2(CC2)CN1
| 2,035,176,468
|
MUTXZNRZVHAPPT-SNVBAGLBSA-N
| 268.792
| 1.695
| 0
| 10
|
CDAE
| null |
Cn1c(Cl)cnc1CNCC[C@@H]1CC2(CC2)CN1
| true
|
CC1CCC(CCCCC2CCC3(CC3)C2)C1C
|
c1c[nH]c(CNCCC2CC3(CC3)CN2)n1
| 268.792
| 72.6164
| 1.6953
| 4
| 2
|
CN[C@H](CS(=O)(=O)CCOC1CC1)C1CCCC1
| 2,070,830,248
|
SCYCGEUBVPTHFR-CYBMUJFWSA-N
| 275.414
| 1.358
| 0
| 10
|
CDAE
| null |
CN[C@H](CS(=O)(=O)CCOC1CC1)C1CCCC1
| true
|
CCC(CC(C)(C)CCCC1CC1)C1CCCC1
|
O=S(=O)(CCOC1CC1)CCC1CCCC1
| 275.414
| 72.4335
| 1.3584
| 4
| 1
|
CC[C@@H]1CN([C@H](CN)c2cn(CC)cn2)C[C@H](C)O1
| 2,088,030,390
|
YOEDJDPBVHEUOM-OUCADQQQSA-N
| 266.389
| 1.402
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CN([C@H](CN)c2cn(CC)cn2)C[C@H](C)O1
| true
|
CCC1CCC(C(CC)C2CC(C)CC(CC)C2)C1
|
c1nc(CN2CCOCC2)c[nH]1
| 266.389
| 75.8954
| 1.4021
| 5
| 1
|
CCNC(C)(C)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
| 311,312,450
|
RIHRLQQYNKFNQP-STQMWFEESA-N
| 262.353
| 1.149
| 0
| 10
|
CDAE
| null |
CCNC(C)(C)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
| true
|
CCCC(C)(C)C(C)CC1C(C)CC2CCCCC21
|
c1ccc2c(c1)CCC2
| 262.353
| 74.7922
| 1.149
| 3
| 3
|
CCCN[C@H](c1ncc2sccc2n1)[C@@H](CN)OC
| 2,352,330,358
|
FUYPYOUUGPAENC-PWSUYJOCSA-N
| 280.397
| 1.706
| 0
| 10
|
CDAE
| null |
CCCN[C@H](c1ncc2sccc2n1)[C@@H](CN)OC
| true
|
CCCCC(C(CC)CC)C1CCC2CCCC2C1
|
c1ncc2sccc2n1
| 280.397
| 78.3011
| 1.7057
| 6
| 2
|
C[C@@H]1COC[C@@H]1N(C)Cc1ccc(C(=O)O)cc1F
| 688,234,585
|
ANSTZUAPNHLURJ-RNCFNFMXSA-N
| 267.3
| 1.991
| 0
| 10
|
CDAE
| null |
C[C@@H]1COC[C@@H]1N(C)Cc1ccc(C(=O)O)cc1F
| true
|
CC(C)C1CCC(CC(C)C2CCCC2C)C(C)C1
|
c1ccc(CNC2CCOC2)cc1
| 267.3
| 68.5973
| 1.9906
| 3
| 1
|
CC(C)CC[C@H](NC(=O)N[C@H]1CC[C@H]1N(C)C)C(=O)O
| 2,157,716,893
|
ACINJALVMWILMS-SDDRHHMPSA-N
| 285.388
| 1.268
| 0
| 10
|
CDAE
| null |
CC(C)CC[C@H](NC(=O)N[C@H]1CC[C@H]1N(C)C)C(=O)O
| true
|
CC(C)CCC(CC(C)CC1CCC1C(C)C)C(C)C
|
C1CCC1
| 285.388
| 77.6602
| 1.2676
| 3
| 3
|
O[C@@H]1[C@@H]2C[C@H]3[C@@H](C2)CN(Cc2nc(Cl)cs2)[C@H]31
| 1,963,628,341
|
BKGUDMVZDDVNFJ-JFIPXVDISA-N
| 270.785
| 1.998
| 0
| 10
|
CDAE
| null |
O[C@@H]1[C@H]2C[C@H]3CN(Cc4nc(Cl)cs4)[C@@H]1[C@H]3C2
| false
|
CC1CCC(CC2CC3CC4CC3C2C4C)C1
|
c1csc(CN2CC3CC4CC3C2C4)n1
| 270.785
| 67.0328
| 1.9976
| 4
| 1
|
CNc1cncc(N=S2(=O)CCC3(CCN3)CC2)n1
| 2,117,310,387
|
WUGWPFHKQADWSR-UHFFFAOYSA-N
| 281.385
| 1.144
| 0
| 10
|
CDAE
| null |
CNc1cncc(N=S2(=O)CCC3(CCN3)CC2)n1
| true
|
CCC1CCCC(CC2(C)CCC3(CCC3)CC2)C1
|
O=S1(=Nc2cnccn2)CCC2(CCN2)CC1
| 281.385
| 76.1278
| 1.1437
| 6
| 2
|
CCc1nnc([C@H](O)[C@H]2C[C@@H]3CNC[C@@H]3C2)s1
| 1,996,789,606
|
YMFYAVAVBUZPJM-PKIKSRDPSA-N
| 253.371
| 1.38
| 0
| 10
|
CDAE
| null |
CCc1nnc([C@H](O)[C@@H]2C[C@H]3CNC[C@H]3C2)s1
| false
|
CCC1CCC(C(C)C2CC3CCCC3C2)C1
|
c1nnc(CC2CC3CNCC3C2)s1
| 253.371
| 66.8205
| 1.3795
| 5
| 2
|
C[C@]12CO[C@](C(=O)N[C@H](CC(=O)O)C(F)(F)F)(C1)C2
| 2,140,290,710
|
TXPLGPLNNMHXCX-DRTBCBBWSA-N
| 281.23
| 1.077
| 0
| 10
|
CDAE
| null |
C[C@]12CO[C@](C(=O)N[C@H](CC(=O)O)C(F)(F)F)(C1)C2
| true
|
CC(C)CC(CC(C)C12CCC(C)(C1)C2)C(C)(C)C
|
C1OC2CC1C2
| 281.23
| 56.2625
| 1.0773
| 3
| 2
|
COC[C@]12CN([C@@](C)(CN)CC3CC3)C[C@@]1(C)C2
| 2,046,797,279
|
ILPBYRGQOQDVEX-KFWWJZLASA-N
| 252.402
| 1.862
| 0
| 10
|
CDAE
| null |
COC[C@]12CN([C@@](C)(CN)CC3CC3)C[C@@]1(C)C2
| true
|
CCCC12CC(C(C)(CC)CC3CC3)CC1(C)C2
|
C1CC1CCN1CC2CC2C1
| 252.402
| 73.4064
| 1.8623
| 3
| 1
|
C[C@@H]1CCC[C@@]1(CO)CN(C)[C@H](CO)CC1CC1
| 2,219,031,023
|
ZBNSMRDBAKBQFP-SNPRPXQTSA-N
| 255.402
| 1.878
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCC[C@@]1(CO)CN(C)[C@H](CO)CC1CC1
| true
|
CCC(CC1CC1)C(C)CC1(CC)CCCC1C
|
C1CCC(CNCCC2CC2)C1
| 255.402
| 73.3786
| 1.8779
| 3
| 2
|
O=C(O)[C@@H]1CCC[C@@H](CN[C@@H](CF)C(F)(F)F)O1
| 2,073,539,578
|
DUAIWVOJGOOKRC-FXQIFTODSA-N
| 273.226
| 1.499
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@H]1CCC[C@@H](CN[C@@H](CF)C(F)(F)F)O1
| true
|
CCC(CCC1CCCC(C(C)C)C1)C(C)(C)C
|
C1CCOCC1
| 273.226
| 53.9685
| 1.4987
| 3
| 2
|
CO[C@@H]1CC[C@@H]2CN([C@H]3CNC[C@@]4(CCCO4)C3)C[C@@H]21
| 1,924,244,598
|
CUALBBPJRHWQDM-IBEHDNSVSA-N
| 280.412
| 1.254
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CC[C@@H]2CN([C@H]3CNC[C@@]4(CCCO4)C3)C[C@@H]21
| true
|
CCC1CCC2CC(C3CCCC4(CCCC4)C3)CC12
|
C1CC2CN(C3CNCC4(CCCO4)C3)CC2C1
| 280.412
| 77.7757
| 1.2543
| 4
| 1
|
CCC1(CC)CN([C@@]2(CN)CCOC[C@H]2OC)CCO1
| 2,152,725,164
|
OEWCWEPWWFXAQO-UKRRQHHQSA-N
| 286.416
| 1.01
| 0
| 10
|
CDAE
| null |
CCC1(CC)CN([C@@]2(CN)CCOC[C@H]2OC)CCO1
| true
|
CCC1CCCCC1(CC)C1CCCC(CC)(CC)C1
|
C1CC(N2CCOCC2)CCO1
| 286.416
| 78.8564
| 1.0102
| 5
| 1
|
CCN[C@@H]1C[C@H](C)N(Cc2cnc(N(C)C)s2)C1
| 2,032,213,349
|
XUCIGRMXWJXFSZ-WDEREUQCSA-N
| 268.43
| 1.781
| 0
| 10
|
CDAE
| null |
CCN[C@@H]1C[C@H](C)N(Cc2cnc(N(C)C)s2)C1
| true
|
CCCC1CC(C)C(CC2CCC(C(C)C)C2)C1
|
c1ncc(CN2CCCC2)s1
| 268.43
| 78.3947
| 1.7814
| 5
| 1
|
CN1CC2(CCN2S(=O)(=O)c2ccc(F)cc2F)C1
| 2,277,461,766
|
LZZYCEVALYGMAJ-UHFFFAOYSA-N
| 288.319
| 1.043
| 0
| 10
|
CDAE
| null |
CN1CC2(CCN2S(=O)(=O)c2ccc(F)cc2F)C1
| true
|
CC1CCC(C(C)(C)C2CCC23CC(C)C3)C(C)C1
|
O=S(=O)(c1ccccc1)N1CCC12CNC2
| 288.319
| 65.0948
| 1.0434
| 3
| 0
|
CC[C@@H]1CC[C@@H]1NCCc1nnc(Br)n1C
| 1,986,764,993
|
VKEBMCSOXFWPDC-BDAKNGLRSA-N
| 287.205
| 1.898
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CC[C@@H]1NCCc1nnc(Br)n1C
| true
|
CCC1CCC1CCCC1CCC(C)C1C
|
c1nnc(CCNC2CCC2)[nH]1
| 287.205
| 67.2127
| 1.8983
| 4
| 1
|
COCCNC[C@H]1CCN(Cc2c(Cl)cnn2C)C1
| 2,111,929,120
|
JKPIRKARCDCJIJ-LLVKDONJSA-N
| 286.807
| 1.131
| 0
| 10
|
CDAE
| null |
COCCNC[C@H]1CCN(Cc2c(Cl)cnn2C)C1
| true
|
CCCCCCC1CCC(CC2C(C)CCC2C)C1
|
c1cc(CN2CCCC2)[nH]n1
| 286.807
| 76.3477
| 1.1314
| 5
| 1
|
NC[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@@H]2C2CC2)O1
| 2,311,062,187
|
YZDFZSVPZVEUKR-RVMXOQNASA-N
| 252.358
| 1.045
| 0
| 10
|
CDAE
| null |
NC[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@@H]2C2CC2)O1
| true
|
CCC1CCCC(C(C)CCC2CC2C2CC2)C1
|
O=C(NCC1CC1C1CC1)C1CCCCO1
| 252.358
| 68.8971
| 1.0451
| 3
| 2
|
CCc1nc([C@H](O)[C@H]2C[C@H](CC)CN2)cn1CC
| 2,041,328,752
|
ZJLZUIVSROXPOM-MISXGVKJSA-N
| 251.374
| 1.887
| 0
| 10
|
CDAE
| null |
CCc1nc([C@H](O)[C@H]2C[C@H](CC)CN2)cn1CC
| true
|
CCC1CCC(C(C)C2CC(CC)C(CC)C2)C1
|
c1nc(CC2CCCN2)c[nH]1
| 251.374
| 72.4275
| 1.8869
| 4
| 2
|
CC(C)NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1
| 48,420,666
|
SQEUNXPSBHGUBE-LBPRGKRZSA-N
| 278.377
| 1.726
| 0
| 10
|
CDAE
| null |
CC(C)NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1
| true
|
CC(C)CC(C)C1CCCC1C(C)C1CCCCC1
|
O=C(c1ccccc1)N1CCSC1
| 278.377
| 77.0032
| 1.7263
| 3
| 1
|
Cc1cc(CNC[C@H]2[C@@H](CO)[C@H]3C=C[C@H]2O3)sn1
| 2,086,797,160
|
VDACYEZCGNNNON-UMSGYPCISA-N
| 266.366
| 1.103
| 0
| 10
|
CDAE
| null |
Cc1cc(CNC[C@H]2[C@@H](CO)[C@H]3C=C[C@H]2O3)sn1
| true
|
CCC1C2CCC(C2)C1CCCC1CCC(C)C1
|
C1=CC2OC1CC2CNCc1ccns1
| 266.366
| 70.4245
| 1.10302
| 5
| 2
|
CN1CCC[C@H](CCn2cc(CC3(N)CCC3)nn2)C1
| 2,151,375,303
|
LMOAYIIPJBZUBU-CYBMUJFWSA-N
| 277.416
| 1.434
| 0
| 10
|
CDAE
| null |
CN1CCC[C@H](CCn2cc(CC3(N)CCC3)nn2)C1
| true
|
CC1CCCC(CCC2CCC(CC3(C)CCC3)C2)C1
|
c1c(CC2CCC2)nnn1CCC1CCCNC1
| 277.416
| 79.3334
| 1.4339
| 5
| 1
|
CN[C@H](CC1CCOCC1)[C@]1(O)C[C@H]2C=C[C@H]1C2
| 2,030,830,338
|
VLAPKBYBRWJAEJ-XQLPTFJDSA-N
| 251.37
| 1.718
| 0
| 10
|
CDAE
| null |
CN[C@H](CC1CCOCC1)[C@]1(O)C[C@H]2C=C[C@H]1C2
| true
|
CCC(CC1CCCCC1)C1(C)CC2CCC1C2
|
C1=CC2CC1CC2CCC1CCOCC1
| 251.37
| 71.3115
| 1.7182
| 3
| 2
|
CC(C)NC[C@@H](O)CN(C)[C@@H]1CCCC1(F)F
| 1,997,785,389
|
BUPCPLWJEQBSAR-GHMZBOCLSA-N
| 250.333
| 1.465
| 0
| 10
|
CDAE
| null |
CC(C)NC[C@@H](O)CN(C)[C@@H]1CCCC1(F)F
| true
|
CC(C)CCC(C)CC(C)C1CCCC1(C)C
|
C1CCCC1
| 250.333
| 64.3615
| 1.4649
| 3
| 2
|
CC[C@@H]1CCC[C@](CN)([C@H]2CS(=O)(=O)C[C@H]2OC)C1
| 696,857,295
|
WELQBPOFJZNSPP-RQJABVFESA-N
| 289.441
| 1.591
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCC[C@](CN)([C@H]2CS(=O)(=O)C[C@H]2OC)C1
| true
|
CCC1CCCC(CC)(C2CC(C)(C)CC2CC)C1
|
O=S1(=O)CCC(C2CCCCC2)C1
| 289.441
| 76.6772
| 1.5913
| 4
| 1
|
Cc1nc(N[C@@H]2CCN[C@@H]3CC[C@H]32)nc(C)c1C(=O)O
| 2,177,710,059
|
IBVFSUJBZNSVDB-GMTAPVOTSA-N
| 276.34
| 1.344
| 0
| 10
|
CDAE
| null |
Cc1nc(N[C@@H]2CCN[C@@H]3CC[C@H]32)nc(C)c1C(=O)O
| true
|
CC(C)C1C(C)CC(CC2CCCC3CCC32)CC1C
|
c1cnc(NC2CCNC3CCC32)nc1
| 276.34
| 75.0077
| 1.34404
| 5
| 3
|
OC[C@H]1C=CCCN1C[C@H]1CCCC2(CCNCC2)O1
| 2,200,678,675
|
SJSMCFCORYZEFO-HUUCEWRRSA-N
| 280.412
| 1.301
| 0
| 10
|
CDAE
| null |
OC[C@H]1C=CCCN1C[C@H]1CCCC2(CCNCC2)O1
| true
|
CCC1CCCCC1CC1CCCC2(CCCCC2)C1
|
C1=CCN(CC2CCCC3(CCNCC3)O2)CC1
| 280.412
| 79.7625
| 1.3005
| 4
| 2
|
Cc1cnc([C@@H](C)NC(=O)[C@H](N)Cc2ccc[nH]2)s1
| 710,158,720
|
COMUOEGIEVCVDH-MWLCHTKSSA-N
| 278.381
| 1.527
| 0
| 10
|
CDAE
| null |
Cc1cnc([C@@H](C)NC(=O)[C@H](N)Cc2ccc[nH]2)s1
| true
|
CC1CCC(C(C)CC(C)C(C)CC2CCCC2)C1
|
O=C(CCc1ccc[nH]1)NCc1nccs1
| 278.381
| 75.8808
| 1.52682
| 4
| 3
|
CC1(C)CCCN[C@@H]1[C@@H](O)c1nccn2cncc12
| 2,268,969,652
|
VZBVWWIPYMDPFR-QWHCGFSZSA-N
| 260.341
| 1.541
| 0
| 10
|
CDAE
| null |
CC1(C)CCCN[C@@H]1[C@@H](O)c1nccn2cncc12
| true
|
CC(C1CCCC2CCCC21)C1CCCCC1(C)C
|
c1cn2cncc2c(CC2CCCCN2)n1
| 260.341
| 72.7525
| 1.5409
| 5
| 2
|
CC[C@@H]1CCO[C@@H]1C(=O)N(C)CCNC(=O)C1(C)CCC1
| 1,387,956,248
|
SACKLXNNCNXBAZ-OLZOCXBDSA-N
| 296.411
| 1.566
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCO[C@@H]1C(=O)N(C)CCNC(=O)C1(C)CCC1
| true
|
CCC1CCCC1C(C)C(C)CCCC(C)C1(C)CCC1
|
O=C(NCCNC(=O)C1CCCO1)C1CCC1
| 296.411
| 80.7427
| 1.5663
| 3
| 1
|
CC(C)N[C@](C)(CN1CC[C@H](CC(F)F)C1)C(N)=O
| 1,916,633,669
|
REDNICRAZUWGPO-ZWNOBZJWSA-N
| 277.359
| 1.206
| 0
| 10
|
CDAE
| null |
CC(C)N[C@](C)(CN1CC[C@H](CC(F)F)C1)C(N)=O
| true
|
CC(C)CC1CCC(CC(C)(CC(C)C)C(C)C)C1
|
C1CCNC1
| 277.359
| 71.0391
| 1.2055
| 3
| 2
|
CCCc1nnsc1[C@H](NN)c1cc(OC)ncc1F
| 312,717,593
|
HAFAQVPBPXTVLI-LLVKDONJSA-N
| 297.359
| 1.586
| 0
| 10
|
CDAE
| null |
CCCc1nnsc1[C@H](NN)c1cc(OC)ncc1F
| true
|
CCCC1CCCC1C(CC)C1CC(CC)CCC1C
|
c1cc(Cc2cnns2)ccn1
| 297.359
| 73.8171
| 1.586
| 7
| 2
|
CC(F)(F)c1ccnc(C(=O)[C@@](C)(O)C2CSC2)n1
| 2,117,786,354
|
PTTOKBLGPYYEPD-NSHDSACASA-N
| 288.319
| 1.885
| 0
| 10
|
CDAE
| null |
CC(F)(F)c1ccnc(C(=O)[C@@](C)(O)C2CSC2)n1
| true
|
CC(C1CCCC(C(C)(C)C)C1)C(C)(C)C1CCC1
|
O=C(CC1CSC1)c1ncccn1
| 288.319
| 67.3693
| 1.885
| 5
| 1
|
C[C@@]1(C2CC2)COCCN1C(=O)c1cccc2cnnn12
| 2,063,951,352
|
JCFCMFDVBKAJMU-HNNXBMFYSA-N
| 286.335
| 1.37
| 0
| 10
|
CDAE
| null |
C[C@@]1(C2CC2)COCCN1C(=O)c1cccc2cnnn12
| true
|
CC(C1CCCC2CCCC21)C1CCCCC1(C)C1CC1
|
O=C(c1cccc2cnnn12)N1CCOCC1C1CC1
| 286.335
| 75.9715
| 1.3704
| 5
| 0
|
CC[C@](C)(OC)[C@H](CN)N(C)[C@@H]1C[C@@H]2C[C@@H](OC)C[C@H]21
| 2,190,529,860
|
FVZABMCZPCNSGK-OLZWRCARSA-N
| 284.444
| 1.874
| 0
| 10
|
CDAE
| null |
CC[C@](C)(OC)[C@H](CN)N(C)[C@@H]1C[C@@H]2C[C@@H](OC)C[C@H]21
| true
|
CCC1CC2CC(C(C)C(CC)C(C)(CC)CC)C2C1
|
C1CC2CCC2C1
| 284.444
| 81.7264
| 1.8741
| 4
| 1
|
C[C@@H]1C[C@H](N(C)S(=O)(=O)[C@@H]2CCCC[C@H]2O)CS1
| 2,069,132,465
|
ORCHJBOCUAMURY-WRWGMCAJSA-N
| 293.454
| 1.446
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](N(C)S(=O)(=O)[C@@H]2CCCC[C@H]2O)CS1
| true
|
CC1CCC(C(C)C(C)(C)C2CCCCC2C)C1
|
O=S(=O)(NC1CCSC1)C1CCCCC1
| 293.454
| 75.2706
| 1.4455
| 4
| 1
|
CN(c1ncnc(O)c1N)[C@@H](CC(C)(C)C)C(=O)O
| 395,554,040
|
CFRMKWQJGBRCMC-ZETCQYMHSA-N
| 268.317
| 1.09
| 0
| 10
|
CDAE
| null |
CN(c1ncnc(O)c1N)[C@@H](CC(C)(C)C)C(=O)O
| true
|
CC(C)C(CC(C)(C)C)C(C)C1CCCC(C)C1C
|
c1cncnc1
| 268.317
| 72.008
| 1.09
| 6
| 3
|
COc1cccc(Cl)c1CNC(=O)[C@@H]1OCC[C@@H]1N
| 638,279,779
|
RSYKRQHFBYELIY-CMPLNLGQSA-N
| 284.743
| 1.081
| 0
| 10
|
CDAE
| null |
COc1cccc(Cl)c1CNC(=O)[C@@H]1OCC[C@@H]1N
| true
|
CCC1CCCC(C)C1CCC(C)C1CCCC1C
|
O=C(NCc1ccccc1)C1CCCO1
| 284.743
| 72.1831
| 1.081
| 4
| 2
|
CCOC(=O)CC[C@@H](C)NC(=O)N[C@H](C)c1ccn(C)n1
| 458,604,299
|
YARFZERHSCXKPI-GHMZBOCLSA-N
| 296.371
| 1.512
| 0
| 10
|
CDAE
| null |
CCOC(=O)CC[C@@H](C)NC(=O)N[C@H](C)c1ccn(C)n1
| true
|
CCCC(C)CCC(C)CC(C)CC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 296.371
| 78.6194
| 1.5121
| 5
| 2
|
C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)[C@H](O)C(C)(C)O
| 827,613,034
|
DJUHSGPCHJZTBS-PELKAZGASA-N
| 287.306
| 1.616
| 0
| 10
|
CDAE
| null |
C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)[C@H](O)C(C)(C)O
| true
|
CC1CCC(C(C)C(C)C(C)C(C)C(C)(C)C)CC1C
|
c1ccccc1
| 287.306
| 69.8476
| 1.616
| 3
| 2
|
C[C@](CN)(CC(=O)OCCOC(F)(F)F)C(F)(F)F
| 2,265,062,958
|
CONPPIDYUYOGPO-SSDOTTSWSA-N
| 297.195
| 1.983
| 0
| 10
|
CDAE
| null |
C[C@](CN)(CC(=O)OCCOC(F)(F)F)C(F)(F)F
| true
|
CCC(C)(CC(C)CCCCC(C)(C)C)C(C)(C)C
| 297.195
| 50.7994
| 1.9834
| 4
| 1
|
|
O[C@@H]1C[C@@H]2COC[C@@H]2[C@H]1CN1CC[C@H](CCF)C1
| 2,047,237,759
|
DCWSDDQUSHPBCK-MQLXINIDSA-N
| 257.349
| 1.311
| 0
| 10
|
CDAE
| null |
O[C@@H]1C[C@@H]2COC[C@@H]2[C@H]1CN1CC[C@H](CCF)C1
| true
|
CCCC1CCC(CC2C(C)CC3CCCC32)C1
|
C1CCN(CC2CCC3COCC32)C1
| 257.349
| 67.0518
| 1.3113
| 3
| 1
|
CCn1ccnc(S[C@@H](C)[C@@H](C)C(=O)O)c1=O
| 1,941,523,649
|
BHDLLGLEMKONLR-SFYZADRCSA-N
| 256.327
| 1.465
| 0
| 10
|
CDAE
| null |
CCn1ccnc(S[C@@H](C)[C@@H](C)C(=O)O)c1=O
| true
|
CCC1CCCC(CC(C)C(C)C(C)C)C1C
|
O=c1cncc[nH]1
| 256.327
| 66.2898
| 1.4645
| 5
| 1
|
CCn1cc([C@H](N)[C@H](O)c2cnc(C)nc2)nc1C
| 1,913,109,883
|
TUGXQNKCTNWFCK-QWHCGFSZSA-N
| 261.329
| 1.043
| 0
| 10
|
CDAE
| null |
CCn1cc([C@H](N)[C@H](O)c2cnc(C)nc2)nc1C
| true
|
CCC1CC(C(C)C(C)C2CCC(C)CC2)CC1C
|
c1ncc(CCc2c[nH]cn2)cn1
| 261.329
| 71.2952
| 1.04324
| 6
| 2
|
CCN(Cc1cnn(CC)c1)[C@@]1(CN)CC[C@@H]1OC
| 724,179,138
|
GOVFWDBPVKJCDH-UONOGXRCSA-N
| 266.389
| 1.231
| 0
| 10
|
CDAE
| null |
CCN(Cc1cnn(CC)c1)[C@@]1(CN)CC[C@@H]1OC
| true
|
CCC1CCC(CC(CC)C2(CC)CCC2CC)C1
|
c1n[nH]cc1CNC1CCC1
| 266.389
| 75.8014
| 1.2312
| 5
| 1
|
CCC[C@@H]1CN=C(NCC2(S(C)(=O)=O)CC2)SC1
| 2,057,116,616
|
DSLDDACAUOVQPM-SNVBAGLBSA-N
| 290.454
| 1.672
| 0
| 10
|
CDAE
| null |
CCC[C@@H]1CN=C(NCC2(S(C)(=O)=O)CC2)SC1
| true
|
CCCC1CCC(CCC2(C(C)(C)C)CC2)CC1
|
C1CN=C(NCC2CC2)SC1
| 290.454
| 77.9695
| 1.6723
| 5
| 1
|
CCCN(C(=O)[C@H](F)C1CCC1)[C@H]1COC[C@@H]1C(=O)O
| 2,236,386,545
|
JLPXSTFLFUTIKF-SDDRHHMPSA-N
| 287.331
| 1.463
| 0
| 10
|
CDAE
| null |
CCCN(C(=O)[C@H](F)C1CCC1)[C@H]1COC[C@@H]1C(=O)O
| true
|
CCCC(C(C)C(C)C1CCC1)C1CCCC1C(C)C
|
O=C(CC1CCC1)NC1CCOC1
| 287.331
| 69.9738
| 1.4628
| 3
| 1
|
COc1ccc(C)cc1C(=O)NC1CC(CCO)C1
| 1,965,301,043
|
KRCHMOKDPRIETL-UHFFFAOYSA-N
| 263.337
| 1.894
| 0
| 10
|
CDAE
| null |
COc1ccc(C)cc1C(=O)NC1CC(CCO)C1
| true
|
CCCC1CC(CC(C)C2CC(C)CCC2CC)C1
|
O=C(NC1CCC1)c1ccccc1
| 263.337
| 73.412
| 1.89442
| 3
| 2
|
CO[C@@H]1C[C@]2(C(=O)NC3C[C@@H]4CSC[C@H](C3)C4O)C[C@H]12
| 2,285,792,449
|
GCBPEHLITYHQFH-SRDQTLAESA-N
| 297.42
| 1.03
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@]2(C(=O)NC3C[C@H]4CSC[C@@H](C3)C4O)C[C@H]12
| false
|
CCC1CC2(C(C)CC3CC4CCCC(C3)C4C)CC12
|
O=C(NC1CC2CSCC(C2)C1)C12CCC1C2
| 297.42
| 77.4305
| 1.0301
| 4
| 2
|
COCCSC[C@](NC1CC1)(C(=O)O)[C@H]1C[C@@H]1C
| 2,328,008,287
|
BERCCOJKJIGUGA-XHVZSJERSA-N
| 273.398
| 1.597
| 0
| 10
|
CDAE
| null |
COCCSC[C@](NC1CC1)(C(=O)O)[C@H]1C[C@@H]1C
| true
|
CCCCCCC(CC1CC1)(C(C)C)C1CC1C
|
C1CC1CNC1CC1
| 273.398
| 72.9965
| 1.5974
| 4
| 2
|
C[C@]12C[C@H]1CN(CCOc1ccc(S(C)(=O)=O)cc1)C2
| 2,152,463,345
|
FQAZSWFDSXLTTN-SWLSCSKDSA-N
| 295.404
| 1.811
| 0
| 10
|
CDAE
| null |
C[C@]12C[C@H]1CN(CCOc1ccc(S(C)(=O)=O)cc1)C2
| true
|
CC(C)(C)C1CCC(CCCC2CC3CC3(C)C2)CC1
|
c1ccc(OCCN2CC3CC3C2)cc1
| 295.404
| 77.7008
| 1.8107
| 4
| 0
|
C[C@H]1COCCN1C(=O)c1cccc2c1ncn2C
| 2,064,133,984
|
BUBWULCEQDRZFA-JTQLQIEISA-N
| 259.309
| 1.434
| 0
| 10
|
CDAE
| null |
C[C@H]1COCCN1C(=O)c1cccc2c1ncn2C
| true
|
CC1CCCCC1C(C)C1CCCC2C(C)CCC21
|
O=C(c1cccc2[nH]cnc12)N1CCOCC1
| 259.309
| 72.0315
| 1.4342
| 4
| 0
|
CO[C@@H](C)c1nsc(N2CC[C@@H](O)[C@H]2C(C)C)n1
| 2,310,406,756
|
AXRXDCPTOXRRJG-IVZWLZJFSA-N
| 271.386
| 1.841
| 0
| 10
|
CDAE
| null |
CO[C@@H](C)c1nsc(N2CC[C@@H](O)[C@H]2C(C)C)n1
| true
|
CCC(C)C1CCC(C2CCC(C)C2C(C)C)C1
|
c1nsc(N2CCCC2)n1
| 271.386
| 71.9288
| 1.8411
| 6
| 1
|
C[C@H](C(=O)NC[C@@H]1CC[C@@H](CO)CO1)C1CCCC1
| 2,264,643,152
|
LMZUQHYIOJLMPV-OBJOEFQTSA-N
| 269.385
| 1.716
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)NC[C@@H]1CC[C@@H](CO)CO1)C1CCCC1
| true
|
CCC1CCC(CCC(C)C(C)C2CCCC2)CC1
|
O=C(CC1CCCC1)NCC1CCCCO1
| 269.385
| 73.6815
| 1.7164
| 3
| 2
|
CO[C@@]1(CN2CC3(CCC3)CC[C@H]2CO)CCOC1
| 2,095,707,373
|
HREVNXNQICMZPL-DZGCQCFKSA-N
| 269.385
| 1.419
| 0
| 10
|
CDAE
| null |
CO[C@@]1(CN2CC3(CCC3)CC[C@H]2CO)CCOC1
| true
|
CCC1CCC2(CCC2)CC1CC1(CC)CCCC1
|
C1CN(CC2CCOC2)CC2(C1)CCC2
| 269.385
| 73.1408
| 1.4189
| 4
| 1
|
CCn1ncc([C@]2(OCCCN)C[C@@H]3C[C@@H]3C2)n1
| 2,316,593,098
|
AGPPPRMIJNTKCC-PTEHBNRSSA-N
| 250.346
| 1.289
| 0
| 10
|
CDAE
| null |
CCn1ncc([C@@]2(OCCCN)C[C@H]3C[C@H]3C2)n1
| false
|
CCCCCC1(C2CCC(CC)C2)CC2CC2C1
|
c1n[nH]nc1C1CC2CC2C1
| 250.346
| 67.8284
| 1.2886
| 5
| 1
|
CC(C)[C@H](C)C(=O)NC[C@H]1CCN1C(=O)CN(C)C(C)C
| 1,535,061,995
|
VLDQILQAHKDNIK-UONOGXRCSA-N
| 297.443
| 1.336
| 0
| 10
|
CDAE
| null |
CC(C)[C@H](C)C(=O)NC[C@H]1CCN1C(=O)CN(C)C(C)C
| true
|
CC(C)C(C)CC(C)C1CCC1CCC(C)C(C)C(C)C
|
C1CNC1
| 297.443
| 84.8957
| 1.3358
| 3
| 1
|
Cc1cc(CNCc2ccnc(N(C)C)n2)ccn1
| 527,681,501
|
BTTUQYZTYQAPGN-UHFFFAOYSA-N
| 257.341
| 1.536
| 0
| 10
|
CDAE
| null |
Cc1cc(CNCc2ccnc(N(C)C)n2)ccn1
| true
|
CC1CCCC(CCCC2CCCC(C(C)C)C2)C1
|
c1cc(CNCc2ccncn2)ccn1
| 257.341
| 75.8767
| 1.53582
| 5
| 1
|
CC1(C)NCCO[C@@H]1COc1ccc(C(=O)O)cc1N
| 2,198,980,873
|
GXWRUUTVWYNDFH-GFCCVEGCSA-N
| 280.324
| 1.113
| 0
| 10
|
CDAE
| null |
CC1(C)NCCO[C@@H]1COc1ccc(C(=O)O)cc1N
| true
|
CC(C)C1CCC(CCC2CCCCC2(C)C)C(C)C1
|
c1ccc(OCC2CNCCO2)cc1
| 280.324
| 75.1304
| 1.1128
| 5
| 3
|
NNc1cccnc1C(=O)NCC[C@@H]1CCC(F)(F)C1
| 2,185,323,575
|
ZOYCHMSPBAJDFX-VIFPVBQESA-N
| 284.31
| 1.923
| 0
| 10
|
CDAE
| null |
NNc1cccnc1C(=O)NCC[C@@H]1CCC(F)(F)C1
| true
|
CCC1CCCCC1C(C)CCCC1CCC(C)(C)C1
|
O=C(NCCC1CCCC1)c1ccccn1
| 284.31
| 71.2853
| 1.9225
| 4
| 3
|
CCCn1cc(CNC(=O)[C@H]2CC[C@H](C(=O)O)C2)cn1
| 1,615,682,672
|
LGXADSAYTCTHIY-RYUDHWBXSA-N
| 279.34
| 1.41
| 0
| 10
|
CDAE
| null |
CCCn1cc(CNC(=O)[C@H]2CC[C@H](C(=O)O)C2)cn1
| true
|
CCCC1CCC(CCC(C)C2CCC(C(C)C)C2)C1
|
O=C(NCc1cn[nH]c1)C1CCCC1
| 279.34
| 72.8315
| 1.4102
| 4
| 2
|
Cc1csc([C@H](N)[C@@]2(O)COC3(CCCC3)C2)n1
| 2,058,587,022
|
MUARTABLMHOCPF-GWCFXTLKSA-N
| 268.382
| 1.916
| 0
| 10
|
CDAE
| null |
Cc1csc([C@H](N)[C@@]2(O)COC3(CCCC3)C2)n1
| true
|
CC1CCC(C(C)C2(C)CCC3(CCCC3)C2)C1
|
c1csc(CC2COC3(CCCC3)C2)n1
| 268.382
| 70.4972
| 1.91552
| 5
| 2
|
C1C[C@@H](CN[C@@H]2COC3(CCNCC3)C2)[C@H]2C[C@H]2C1
| 2,330,365,518
|
SGCIQUQEMLVFBD-QPSCCSFWSA-N
| 264.413
| 1.923
| 0
| 10
|
CDAE
| null |
C1C[C@@H]2C[C@@H]2[C@H](CN[C@@H]2COC3(CCNCC3)C2)C1
| false
|
C1CCC2(CC1)CCC(CCC1CCCC3CC13)C2
|
C1CC(CNC2COC3(CCNCC3)C2)C2CC2C1
| 264.413
| 76.1324
| 1.9233
| 3
| 2
|
CCO[C@H](CN)CC(=O)N(C)C[C@@H](C)C1CCC1
| 700,868,587
|
PWZRFJLKVMPJLO-YPMHNXCESA-N
| 256.39
| 1.635
| 0
| 10
|
CDAE
| null |
CCO[C@H](CN)CC(=O)N(C)C[C@@H](C)C1CCC1
| true
|
CCCC(CC)CC(C)C(C)CC(C)C1CCC1
|
C1CCC1
| 256.39
| 73.2274
| 1.6349
| 3
| 1
|
N[C@H](C1CS(=O)(=O)C1)[C@H]1CCOC2(CCCCC2)C1
| 2,089,879,346
|
SPWPJHBUZJNBOG-AAEUAGOBSA-N
| 287.425
| 1.488
| 0
| 10
|
CDAE
| null |
N[C@H](C1CS(=O)(=O)C1)[C@H]1CCOC2(CCCCC2)C1
| true
|
CC(C1CC(C)(C)C1)C1CCCC2(CCCCC2)C1
|
O=S1(=O)CC(CC2CCOC3(CCCCC3)C2)C1
| 287.425
| 74.6112
| 1.4878
| 4
| 1
|
Cc1nsc([C@H](OCCN)[C@H]2C[C@H]3C[C@@H]2C3)n1
| 2,302,953,995
|
ZSBCXEYSJIZNCL-ZRUFSTJUSA-N
| 253.371
| 1.909
| 0
| 10
|
CDAE
| null |
Cc1nsc([C@H](OCCN)[C@H]2C[C@H]3C[C@@H]2C3)n1
| true
|
CCCCC(C1CCC(C)C1)C1CC2CC1C2
|
c1nsc(CC2CC3CC2C3)n1
| 253.371
| 66.7144
| 1.90902
| 5
| 1
|
OC[C@@]12CCC[C@]1(CN[C@H]1CC[C@@]13CCCO3)C2
| 2,312,138,770
|
WNAQRGYOWGOFRV-XGUBFFRZSA-N
| 251.37
| 1.84
| 0
| 10
|
CDAE
| null |
OC[C@@]12CCC[C@]1(CN[C@H]1CC[C@@]13CCCO3)C2
| true
|
CCC12CCCC1(CCC1CCC13CCCC3)C2
|
C1CC2CC2(CNC2CCC23CCCO3)C1
| 251.37
| 69.3615
| 1.8403
| 3
| 2
|
CCNC(=S)NCCNC(=O)c1ccc(C)c(C)c1
| 586,397,171
|
LVACXNORJSLNEJ-UHFFFAOYSA-N
| 279.409
| 1.517
| 0
| 10
|
CDAE
| null |
CCNC(=S)NCCNC(=O)c1ccc(C)c(C)c1
| true
|
CCCC(C)CCCCC(C)C1CCC(C)C(C)C1
|
c1ccccc1
| 279.409
| 82.5266
| 1.51724
| 2
| 3
|
COCCN(C[C@@H](C)O)C(=O)NC1CCC(C)CC1
| 2,272,458,283
|
VMRCJHLNPNYWPV-OTTFEQOBSA-N
| 272.389
| 1.604
| 0
| 10
|
CDAE
| null |
COCCN(C[C@@H](C)O)C(=O)NC1CCC(C)CC1
| true
|
CCCCC(CC(C)C)C(C)CC1CCC(C)CC1
|
C1CCCCC1
| 272.389
| 75.0815
| 1.6039
| 3
| 2
|
CC(=O)Nc1nc(CN2CCC[C@H]2c2ncon2)cs1
| 377,497,561
|
UIWHVRYBWXGJFM-JTQLQIEISA-N
| 293.352
| 1.822
| 0
| 10
|
CDAE
| null |
CC(=O)Nc1nc(CN2CCC[C@H]2c2ncon2)cs1
| true
|
CC(C)CC1CCC(CC2CCCC2C2CCCC2)C1
|
c1nc(C2CCCN2Cc2cscn2)no1
| 293.352
| 73.1007
| 1.8216
| 7
| 1
|
CC(=O)N(CC(=O)N1[C@H]2COC[C@H]1C2)c1ccccc1
| 640,284,282
|
NBQXAEHMPFIENU-ZIAGYGMSSA-N
| 274.32
| 1.039
| 0
| 10
|
CDAE
| null |
CC(=O)N(CC(=O)N1[C@H]2COC[C@H]1C2)c1ccccc1
| true
|
CC(C)C(CC(C)C1C2CCCC1C2)C1CCCCC1
|
O=C(CNc1ccccc1)N1C2COCC1C2
| 274.32
| 74.327
| 1.0392
| 3
| 0
|
C[C@@H]1NCC[C@]1(C(=O)O)N(C)[C@@H]1CCC(F)(F)C1
| 2,326,266,016
|
ZEEDAMPPNYWKTM-SBMIAAHKSA-N
| 262.3
| 1.311
| 0
| 10
|
CDAE
| null |
C[C@@H]1NCC[C@]1(C(=O)O)N(C)[C@@H]1CCC(F)(F)C1
| true
|
CC(C)C1(C(C)C2CCC(C)(C)C2)CCCC1C
|
C1CCC(NC2CCNC2)C1
| 262.3
| 62.7975
| 1.3112
| 3
| 2
|
C[C@@H]1C[C@H](CC(=O)N2CC[C@@H](O)C[C@@H]2C(F)(F)F)CO1
| 2,294,694,678
|
NCWACRIXDLJGQR-GWOFURMSSA-N
| 295.301
| 1.716
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](CC(=O)N2CC[C@@H](O)C[C@@H]2C(F)(F)F)CO1
| true
|
CC1CCC(CC(C)C2CCC(C)CC2C(C)(C)C)C1
|
O=C(CC1CCOC1)N1CCCCC1
| 295.301
| 64.9348
| 1.7157
| 3
| 1
|
COC[C@@H]1CN(S(=O)(=O)Cc2ccccc2N)C[C@@H]1C
| 2,175,257,194
|
OPDZKGRPGGEADH-AAEUAGOBSA-N
| 298.408
| 1.313
| 0
| 10
|
CDAE
| null |
COC[C@@H]1CN(S(=O)(=O)Cc2ccccc2N)C[C@@H]1C
| true
|
CCCC1CC(C(C)(C)CC2CCCCC2C)CC1C
|
O=S(=O)(Cc1ccccc1)N1CCCC1
| 298.408
| 79.5812
| 1.3129
| 4
| 1
|
Cc1ncsc1CN[C@]1(C(=O)O)CCN[C@H](C)C1
| 2,321,886,918
|
QEDZTIVAOGZMDJ-PRHODGIISA-N
| 269.37
| 1.136
| 0
| 10
|
CDAE
| null |
Cc1ncsc1CN[C@]1(C(=O)O)CCN[C@H](C)C1
| true
|
CC1CCCC(CCC2CCCC2C)(C(C)C)C1
|
c1ncc(CNC2CCNCC2)s1
| 269.37
| 70.7562
| 1.13642
| 5
| 3
|
COCCN(c1ccc(C(=O)O)nc1)C1CCOCC1
| 716,386,759
|
LQIOLVGCJNMFCD-UHFFFAOYSA-N
| 280.324
| 1.412
| 0
| 10
|
CDAE
| null |
COCCN(c1ccc(C(=O)O)nc1)C1CCOCC1
| true
|
CCCCC(C1CCCCC1)C1CCC(C(C)C)CC1
|
c1cncc(NC2CCOCC2)c1
| 280.324
| 74.2593
| 1.4116
| 5
| 1
|
CC[C@H]1CCN[C@@H](C(=O)OC2C[C@@H](OC)[C@H](OC)C2)C1
| 2,354,899,036
|
ZNGKGIICJCXZQP-IGHBBLSQSA-N
| 285.384
| 1.5
| 0
| 10
|
CDAE
| null |
CC[C@H]1CCN[C@@H](C(=O)OC2C[C@@H](OC)[C@H](OC)C2)C1
| true
|
CCC1CCCC(C(C)CC2CC(CC)C(CC)C2)C1
|
O=C(OC1CCCC1)C1CCCCN1
| 285.384
| 75.5137
| 1.5002
| 5
| 1
|
CN(C)C(=O)c1ccc(Cl)c(NC[C@H]2CCC(=O)N2)c1
| 396,774,754
|
ANBUJGJDSIGHDW-SNVBAGLBSA-N
| 295.77
| 1.732
| 0
| 10
|
CDAE
| null |
CN(C)C(=O)c1ccc(Cl)c(NC[C@H]2CCC(=O)N2)c1
| true
|
CC1CCC(CCC2CC(C(C)C(C)C)CCC2C)C1
|
O=C1CCC(CNc2ccccc2)N1
| 295.77
| 79.1239
| 1.7323
| 3
| 2
|
O[C@H](c1ccnc2nccn12)[C@H]1C[C@@H]2CCC[C@@H]2N1
| 2,330,213,978
|
ZKTVVIZFSDCWIW-KQXIARHKSA-N
| 258.325
| 1.293
| 0
| 10
|
CDAE
| null |
O[C@H](c1ccnc2nccn12)[C@H]1C[C@@H]2CCC[C@@H]2N1
| true
|
CC(C1CC2CCCC2C1)C1CCCC2CCCC21
|
c1cc(CC2CC3CCCC3N2)n2ccnc2n1
| 258.325
| 70.6165
| 1.2933
| 5
| 2
|
CCN(CC)c1cc(NC[C@@H]2C[C@H](O)CCO2)ncn1
| 2,158,123,509
|
LUYWPLQWDVGEFW-NEPJUHHUSA-N
| 280.372
| 1.275
| 0
| 10
|
CDAE
| null |
CCN(CC)c1cc(NC[C@@H]2C[C@H](O)CCO2)ncn1
| true
|
CCC(CC)C1CCCC(CCC2CCCC(C)C2)C1
|
c1cc(NCC2CCCCO2)ncn1
| 280.372
| 79.0635
| 1.2746
| 6
| 2
|
COc1cccc([C@@H](C[C@]2(C)CCCOC2)NN)n1
| 1,878,170,955
|
PISCKFZKUVPKQA-OCCSQVGLSA-N
| 265.357
| 1.801
| 0
| 10
|
CDAE
| null |
COc1cccc([C@@H](C[C@]2(C)CCCOC2)NN)n1
| true
|
CCC1CCCC(C(CC)CC2(C)CCCCC2)C1
|
c1ccc(CCC2CCCOC2)nc1
| 265.357
| 73.6301
| 1.8014
| 5
| 2
|
COC[C@H]1CC[C@]1(OCC(=O)O)c1ccncc1
| 2,262,206,803
|
PVEKSUUOLDMTNJ-YPMHNXCESA-N
| 251.282
| 1.435
| 0
| 10
|
CDAE
| null |
COC[C@H]1CC[C@]1(OCC(=O)O)c1ccncc1
| true
|
CCCC1CCC1(CCC(C)C)C1CCCCC1
|
c1cc(C2CCC2)ccn1
| 251.282
| 64.1028
| 1.4345
| 4
| 1
|
COc1ccc(C)c(C(=O)N[C@H](C)CCCN)c1
| 1,971,725,257
|
CMGBOGMUJQGPDB-LLVKDONJSA-N
| 250.342
| 1.861
| 0
| 10
|
CDAE
| null |
COc1ccc(C)c(C(=O)N[C@H](C)CCCN)c1
| true
|
CCCCC(C)CC(C)C1CC(CC)CCC1C
|
c1ccccc1
| 250.342
| 72.9476
| 1.86082
| 3
| 2
|
CCS[C@H]1CCC[C@H]1NCCC(=O)NCCOC
| 1,963,312,716
|
JHZWSVFPUVMIAW-NEPJUHHUSA-N
| 274.43
| 1.403
| 0
| 10
|
CDAE
| null |
CCS[C@H]1CCC[C@H]1NCCC(=O)NCCOC
| true
|
CCCCCC(C)CCCC1CCCC1CCC
|
C1CCCC1
| 274.43
| 77.0644
| 1.4029
| 4
| 2
|
COC1([C@H](CN)N2CCOC[C@H](C3CC3)C2)CCCC1
| 2,152,874,112
|
IQNRPHHFENYVDJ-CABCVRRESA-N
| 282.428
| 1.631
| 0
| 10
|
CDAE
| null |
COC1([C@H](CN)N2CCOC[C@H](C3CC3)C2)CCCC1
| true
|
CCC(C1CCCCC(C2CC2)C1)C1(CC)CCCC1
|
C1CCC(CN2CCOCC(C3CC3)C2)C1
| 282.428
| 79.6564
| 1.6313
| 4
| 1
|
CO[C@@H]1[C@H]2C[C@@H]3CN(CCSCCN)[C@@H]1[C@H]3C2
| 394,287,547
|
LRPPNXRHONQYRX-OBPIAQAESA-N
| 256.415
| 1.034
| 0
| 10
|
CDAE
| null |
CO[C@@H]1[C@H]2C[C@@H]3CN(CCSCCN)[C@@H]1[C@H]3C2
| true
|
CCCCCCC1CC2CC3CC2C1C3CC
|
C1NC2CC3CC1C2C3
| 256.415
| 72.2414
| 1.0335
| 4
| 1
|
CC[C@H]1CNC[C@@H]1Oc1cncc(Br)n1
| 1,908,981,932
|
MSMYWBZKCKUUNZ-YUMQZZPRSA-N
| 272.146
| 1.616
| 0
| 10
|
CDAE
| null |
CC[C@H]1CNC[C@@H]1Oc1cncc(Br)n1
| true
|
CCC1CCCC1CC1CCCC(C)C1
|
c1cnc(OC2CCNC2)cn1
| 272.146
| 60.7987
| 1.6159
| 4
| 1
|
CCN(C[C@](NC)(C(=O)O)C1CCC1)C1CCC1
| 2,086,631,479
|
PXROJELBENJOJG-CQSZACIVSA-N
| 254.374
| 1.704
| 0
| 10
|
CDAE
| null |
CCN(C[C@](NC)(C(=O)O)C1CCC1)C1CCC1
| true
|
CCC(CC(CC)(C(C)C)C1CCC1)C1CCC1
|
C1CC(CCNC2CCC2)C1
| 254.374
| 71.6535
| 1.7037
| 3
| 2
|
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