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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H](N)CCCc1cn(C[C@@H]2OCCOC2(C)C)nn1
| 2,189,242,257
|
NIFLBNUCYPLOBY-YPMHNXCESA-N
| 282.388
| 1.142
| 0
| 10
|
CDAE
| null |
C[C@@H](N)CCCc1cn(C[C@@H]2OCCOC2(C)C)nn1
| true
|
CC(C)CCCC1CCC(CC2CCCCC2(C)C)C1
|
c1cn(CC2COCCO2)nn1
| 282.388
| 76.3804
| 1.142
| 6
| 1
|
C[C@H](N(C)C(=O)[C@H]1CNCC(C)(C)O1)C(C)(C)C
| 1,966,864,763
|
PRVSXSTWHYPXJG-WDEREUQCSA-N
| 256.39
| 1.646
| 0
| 10
|
CDAE
| null |
C[C@H](N(C)C(=O)[C@H]1CNCC(C)(C)O1)C(C)(C)C
| true
|
CC(C1CCCC(C)(C)C1)C(C)C(C)C(C)(C)C
|
C1COCCN1
| 256.39
| 73.5087
| 1.6464
| 3
| 1
|
Cc1cc(CN(C)CC(=O)N2C[C@@H](C)C[C@@H](C)C2)on1
| 1,969,501,879
|
HCUXQAPHHMUJPS-TXEJJXNPSA-N
| 279.384
| 1.919
| 0
| 10
|
CDAE
| null |
Cc1cc(CN(C)CC(=O)N2C[C@H](C)C[C@H](C)C2)on1
| false
|
CC1CCC(CC(C)CC(C)C2CC(C)CC(C)C2)C1
|
O=C(CNCc1ccno1)N1CCCCC1
| 279.384
| 77.099
| 1.91932
| 4
| 0
|
N[C@H](c1sncc1Br)[C@H]1[C@@H]2CCO[C@@H]21
| 2,297,041,937
|
PDDVAGSBYSJJDS-UCVXFZOQSA-N
| 275.171
| 1.94
| 0
| 10
|
CDAE
| null |
N[C@H](c1sncc1Br)[C@H]1[C@@H]2CCO[C@@H]21
| true
|
CC1CCCC1C(C)C1C2CCCC21
|
c1cc(CC2C3CCOC32)sn1
| 275.171
| 58.0794
| 1.9403
| 4
| 1
|
CC1CC2(C1)CC(N)(CN1CCN(C)[C@@H]3CC[C@H]31)C2
| 2,273,595,188
|
JBIJRMUOCIJCEU-BNCAHLNWSA-N
| 263.429
| 1.672
| 0
| 10
|
CDAE
| null |
CC1CC2(C1)CC(N)(CN1CCN(C)[C@@H]3CC[C@H]31)C2
| true
|
CC1CC2(C1)CC(C)(CC1CCC(C)C3CCC13)C2
|
C1CC2(C1)CC(CN1CCNC3CCC31)C2
| 263.429
| 77.9964
| 1.6724
| 3
| 1
|
CC1CCC(S(=O)(=O)N[C@@H]2CC[C@H]3C[C@@]32CN)CC1
| 2,132,140,565
|
ITZAXEGVZXYMNU-IYIPPKHMSA-N
| 286.441
| 1.612
| 0
| 10
|
CDAE
| null |
CC1CCC(S(=O)(=O)N[C@@H]2CC[C@H]3C[C@@]32CN)CC1
| true
|
CCC12CC1CCC2CC(C)(C)C1CCC(C)CC1
|
O=S(=O)(NC1CCC2CC21)C1CCCCC1
| 286.441
| 76.0919
| 1.6119
| 3
| 2
|
CC[S@@](C)(=O)=N[C@@](C)(CC(C)(C)OC)C(=O)O
| 2,306,438,342
|
GKLWCGDECVKAIH-APPDUMDISA-N
| 265.375
| 1.763
| 0
| 10
|
CDAE
| null |
CC[S@@](C)(=O)=N[C@@](C)(CC(C)(C)OC)C(=O)O
| true
|
CCC(C)(C)CC(C)(CC(C)(C)CC)C(C)C
| 265.375
| 68.7812
| 1.7625
| 4
| 1
|
|
COc1ccc(OC)c(CO[C@@H]2CNC[C@H]2F)c1
| 2,029,735,640
|
FARAUQBGJDOXTH-DGCLKSJQSA-N
| 255.289
| 1.53
| 0
| 10
|
CDAE
| null |
COc1ccc(OC)c(CO[C@@H]2CNC[C@H]2F)c1
| true
|
CCC1CCC(CC)C(CCC2CCCC2C)C1
|
c1ccc(COC2CCNC2)cc1
| 255.289
| 65.8887
| 1.5303
| 4
| 1
|
CC1(C)OC(C)(C)[C@H](CN2CC[C@H](N3CCC3)C2)[C@@H]1O
| 702,316,569
|
KXSQNEYGAMDNNB-MJBXVCDLSA-N
| 282.428
| 1.331
| 0
| 10
|
CDAE
| null |
CC1(C)OC(C)(C)[C@@H](O)[C@H]1CN1CC[C@H](N2CCC2)C1
| false
|
CC1C(CC2CCC(C3CCC3)C2)C(C)(C)CC1(C)C
|
C1CN(C2CCN(CC3CCOC3)C2)C1
| 282.428
| 79.7748
| 1.3309
| 4
| 1
|
Cn1cc(C(=O)NN2CCCC2)c(-c2ccco2)n1
| 854,326,505
|
WVNUIPPLIKDRLQ-UHFFFAOYSA-N
| 260.297
| 1.421
| 0
| 10
|
CDAE
| null |
Cn1cc(C(=O)NN2CCCC2)c(-c2ccco2)n1
| true
|
CC1CC(C(C)CC2CCCC2)C(C2CCCC2)C1
|
O=C(NN1CCCC1)c1c[nH]nc1-c1ccco1
| 260.297
| 69.1832
| 1.4207
| 5
| 1
|
C[C@H](N)CNC(=O)c1ccsc1C(F)(F)F
| 638,209,329
|
AJGRRPFRHQEKNF-YFKPBYRVSA-N
| 252.261
| 1.844
| 0
| 10
|
CDAE
| null |
C[C@H](N)CNC(=O)c1ccsc1C(F)(F)F
| true
|
CC(C)CCC(C)C1CCCC1C(C)(C)C
|
c1ccsc1
| 252.261
| 55.3036
| 1.8439
| 3
| 2
|
CN(CCOc1ccccc1N)[C@@H]1CCC[C@@H]1O
| 709,424,254
|
QLUFMLRGILVRPS-OLZOCXBDSA-N
| 250.342
| 1.493
| 0
| 10
|
CDAE
| null |
CN(CCOc1ccccc1N)[C@@H]1CCC[C@@H]1O
| true
|
CC1CCCCC1CCCC(C)C1CCCC1C
|
c1ccc(OCCNC2CCCC2)cc1
| 250.342
| 72.6252
| 1.4928
| 4
| 2
|
CCOC(=O)[C@@H](CC)N[C@H](CC)COC(F)F
| 2,014,153,919
|
SWEKPYJSMHGODV-RKDXNWHRSA-N
| 253.289
| 1.936
| 0
| 10
|
CDAE
| null |
CCOC(=O)[C@@H](CC)N[C@H](CC)COC(F)F
| true
|
CCCC(C)C(CC)CC(CC)CCC(C)C
| 253.289
| 59.8827
| 1.9355
| 4
| 1
|
|
Cc1cc(C)c(C(N)=O)c(N2CC3(CCC[C@H]3N)C2)n1
| 2,154,508,504
|
XWSZMOFEVIETOX-LLVKDONJSA-N
| 274.368
| 1.115
| 0
| 10
|
CDAE
| null |
Cc1cc(C)c(C(N)=O)c(N2CC3(CCC[C@H]3N)C2)n1
| true
|
CC1CC(C)C(C(C)C)C(C2CC3(CCCC3C)C2)C1
|
c1ccc(N2CC3(CCCC3)C2)nc1
| 274.368
| 78.7013
| 1.11494
| 4
| 2
|
CC(C)[C@@H]1CN(CCCN2CC=CC2)[C@@H](C)CN1
| 392,882,817
|
OWZCLQRYSMYBBC-GJZGRUSLSA-N
| 251.418
| 1.567
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CN(CCCN2CC=CC2)[C@@H](C)CN1
| true
|
CC(C)C1CCC(C)C(CCCC2CCCC2)C1
|
C1=CCN(CCCN2CCNCC2)C1
| 251.418
| 77.8607
| 1.5666
| 3
| 1
|
C[C@@H]1C[C@@H]2CN(c3ccc(CC(=N)NO)cn3)C[C@@H]21
| 2,141,482,496
|
HVLSFYWWNJUPNJ-YUSALJHKSA-N
| 260.341
| 1.672
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H]2CN(c3ccc(CC(=N)NO)cn3)C[C@@H]21
| true
|
CCC(C)CC1CCC(C2CC3CC(C)C3C2)CC1
|
c1ccc(N2CC3CCC3C2)nc1
| 260.341
| 73.5639
| 1.67237
| 4
| 3
|
CC(C)N(CCCO)Cc1csc(C(=N)N)n1
| 2,249,818,338
|
NZRXBKNYFWGOAQ-UHFFFAOYSA-N
| 256.375
| 1.02
| 0
| 10
|
CDAE
| null |
CC(C)N(CCCO)Cc1csc(C(=N)N)n1
| true
|
CCCCC(CC1CCC(C(C)C)C1)C(C)C
|
c1cscn1
| 256.375
| 70.3789
| 1.01997
| 5
| 3
|
CCC(=O)N1CCO[C@H]([C@H](C)NCCCOC(C)C)C1
| 1,282,895,153
|
MHURKCYGIBQIQX-KBPBESRZSA-N
| 286.416
| 1.417
| 0
| 10
|
CDAE
| null |
CCC(=O)N1CCO[C@H]([C@H](C)NCCCOC(C)C)C1
| true
|
CCC(C)C1CCCC(C(C)CCCCCC(C)C)C1
|
C1COCCN1
| 286.416
| 79.7807
| 1.417
| 4
| 1
|
CC[C@H]1CN(c2snc(N)c2C(=O)NC2CC2)CCO1
| 234,087,662
|
YVMHGWSFMVARKS-VIFPVBQESA-N
| 296.396
| 1.233
| 0
| 10
|
CDAE
| null |
CC[C@H]1CN(c2snc(N)c2C(=O)NC2CC2)CCO1
| true
|
CCC1CCCC(C2CCC(C)C2C(C)CC2CC2)C1
|
O=C(NC1CC1)c1cnsc1N1CCOCC1
| 296.396
| 79.2586
| 1.2327
| 6
| 2
|
CN[C@H]1CCCCCC[C@@H]1CN(C)CCn1cnnc1
| 2,153,090,672
|
UXKLZJUOPXPTAC-CABCVRRESA-N
| 279.432
| 1.768
| 0
| 10
|
CDAE
| null |
CN[C@H]1CCCCCC[C@@H]1CN(C)CCn1cnnc1
| true
|
CCC1CCCCCCC1CC(C)CCC1CCCC1
|
c1nncn1CCNCC1CCCCCCC1
| 279.432
| 81.5587
| 1.7683
| 5
| 1
|
CC[C@H]1C[C@@H](O)CN1C(=O)c1snnc1C(C)(C)C
| 2,123,488,813
|
NBBLNMPGFMYKDY-DTWKUNHWSA-N
| 283.397
| 1.821
| 0
| 10
|
CDAE
| null |
CC[C@H]1C[C@@H](O)CN1C(=O)c1snnc1C(C)(C)C
| true
|
CCC1CC(C)CC1C(C)C1CCCC1C(C)(C)C
|
O=C(c1cnns1)N1CCCC1
| 283.397
| 74.3483
| 1.821
| 5
| 1
|
CCO[C@@H]1CNC[C@@H]1c1nc(Cc2cccs2)no1
| 690,129,405
|
HHXUKSZBECSUPA-WDEREUQCSA-N
| 279.365
| 1.814
| 0
| 10
|
CDAE
| null |
CCO[C@@H]1CNC[C@@H]1c1nc(Cc2cccs2)no1
| true
|
CCCC1CCCC1C1CCC(CC2CCCC2)C1
|
c1csc(Cc2noc(C3CCNC3)n2)c1
| 279.365
| 72.4477
| 1.8138
| 6
| 1
|
CCCN(CCCN(C)C)C(=O)[C@H]1CC(=O)N(C(C)C)C1
| 1,868,104,526
|
WCLNZMBTMJNJMT-AWEZNQCLSA-N
| 297.443
| 1.434
| 0
| 10
|
CDAE
| null |
CCCN(CCCN(C)C)C(=O)[C@H]1CC(=O)N(C(C)C)C1
| true
|
CCCC(CCCC(C)C)C(C)C1CC(C)C(C(C)C)C1
|
O=C1CCCN1
| 297.443
| 84.998
| 1.4336
| 3
| 0
|
CS(=O)(=O)[C@H]1C[C@@H](CNCCCCn2ccnc2)C1
| 1,877,117,962
|
QJFYLNICVGIHRY-BETUJISGSA-N
| 285.413
| 1.076
| 0
| 10
|
CDAE
| null |
CS(=O)(=O)[C@H]1C[C@@H](CNCCCCn2ccnc2)C1
| true
|
CC(C)(C)C1CC(CCCCCCC2CCCC2)C1
|
c1cn(CCCCNCC2CCC2)cn1
| 285.413
| 75.6865
| 1.0761
| 5
| 1
|
CC[C@@H](NC(=O)OC(C)(C)C)[C@H](CN)N1CC2(CCO2)C1
| 1,956,870,001
|
ASVQEFQFJGQMBU-NEPJUHHUSA-N
| 299.415
| 1.092
| 0
| 10
|
CDAE
| null |
CC[C@@H](NC(=O)OC(C)(C)C)[C@H](CN)N1CC2(CCO2)C1
| true
|
CCC(CC(C)CC(C)(C)C)C(CC)C1CC2(CCC2)C1
|
C1CC2(CNC2)O1
| 299.415
| 81.1641
| 1.0917
| 5
| 2
|
COC[C@@H]1C[C@H](O)[C@H](O[C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C)C1
| 686,082,113
|
SGWQBLUVQWYJEG-WLUGHSLGSA-N
| 269.385
| 1.318
| 0
| 10
|
CDAE
| null |
COC[C@@H]1C[C@H](O)[C@H](O[C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C)C1
| true
|
CCCC1CC(C)C(CC2CC3CCC(C3)C2C)C1
|
C1CCC(OC2CC3CCC(C2)N3)C1
| 269.385
| 72.9945
| 1.3179
| 4
| 2
|
CCn1cc(C(=O)[C@H](O)c2cccc(F)c2C)nn1
| 2,119,440,530
|
CFWLOHVNZPVZKK-GFCCVEGCSA-N
| 263.272
| 1.662
| 0
| 10
|
CDAE
| null |
CCn1cc(C(=O)[C@H](O)c2cccc(F)c2C)nn1
| true
|
CCC1CCC(C(C)C(C)C2CCCC(C)C2C)C1
|
O=C(Cc1ccccc1)c1c[nH]nn1
| 263.272
| 66.1233
| 1.66182
| 5
| 1
|
O=C(NCc1ccn(C2CCC2)n1)c1c[nH]ccc1=O
| 2,155,386,091
|
XIVGGEONCQTDJY-UHFFFAOYSA-N
| 272.308
| 1.226
| 0
| 10
|
CDAE
| null |
O=C(NCc1ccn(C2CCC2)n1)c1c[nH]ccc1=O
| true
|
CC1CCCCC1C(C)CCC1CCC(C2CCC2)C1
|
O=C(NCc1ccn(C2CCC2)n1)c1c[nH]ccc1=O
| 272.308
| 73.3479
| 1.2264
| 4
| 2
|
CCCN(C1CCC(N)CC1)S(=O)(=O)C1[C@@H](C)[C@@H]1C
| 2,094,592,860
|
ZEFGBUJZSXGJSV-ZSVAQUKISA-N
| 288.457
| 1.953
| 0
| 10
|
CDAE
| null |
CCCN(C1CCC(N)CC1)S(=O)(=O)C1[C@@H](C)[C@@H]1C
| true
|
CCCC(C1CCC(C)CC1)C(C)(C)C1C(C)C1C
|
O=S(=O)(NC1CCCCC1)C1CC1
| 288.457
| 78.2642
| 1.9525
| 3
| 1
|
Cc1ncc2[nH]c(=N)n([C@@H](CN(C)C)C(C)C)c2n1
| 2,271,064,803
|
GJHUPYNGSSHOKH-NSHDSACASA-N
| 262.361
| 1.306
| 0
| 10
|
CDAE
| null |
Cc1ncc2[nH]c(=N)n([C@@H](CN(C)C)C(C)C)c2n1
| true
|
CC(C)CC(C(C)C)C1C(C)CC2CCC(C)CC21
|
N=c1[nH]c2cncnc2[nH]1
| 262.361
| 74.8994
| 1.30599
| 5
| 2
|
CN[C@@H]1C[C@H]2CC[C@H]1CN2Cc1c(Cl)ncn1C
| 2,071,501,042
|
MLQANTZDOHVHRB-HBNTYKKESA-N
| 268.792
| 1.646
| 0
| 10
|
CDAE
| null |
CN[C@@H]1C[C@H]2CC[C@H]1CN2Cc1c(Cl)ncn1C
| true
|
CCC1CC2CCC1CC2CC1C(C)CCC1C
|
c1ncc(CN2CC3CCC2CC3)[nH]1
| 268.792
| 72.6047
| 1.6458
| 4
| 1
|
COc1ncnc(NCc2cnc(Cl)s2)c1N
| 718,125,284
|
RTKHRBLZZCPHJF-UHFFFAOYSA-N
| 271.733
| 1.789
| 0
| 10
|
CDAE
| null |
COc1ncnc(NCc2cnc(Cl)s2)c1N
| true
|
CCC1CCCC(CCC2CCC(C)C2)C1C
|
c1cc(NCc2cncs2)ncn1
| 271.733
| 67.4471
| 1.7894
| 7
| 2
|
CC1(C)C[C@](CN)(N2CC[C@H]([C@@H]3CCOC3)C2)CCO1
| 2,153,039,213
|
JVKDVNQCGNULIF-SQWLQELKSA-N
| 282.428
| 1.631
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@](CN)(N2CC[C@H]([C@@H]3CCOC3)C2)CCO1
| true
|
CCC1(C2CCC(C3CCCC3)C2)CCCC(C)(C)C1
|
C1CC(N2CCC(C3CCOC3)C2)CCO1
| 282.428
| 79.6564
| 1.6313
| 4
| 1
|
CC(C)C1(NS(=O)(=O)c2nccnc2Cl)CCC1
| 2,258,542,817
|
ZXAZIUJFAMSJIF-UHFFFAOYSA-N
| 289.788
| 1.987
| 0
| 10
|
CDAE
| null |
CC(C)C1(NS(=O)(=O)c2nccnc2Cl)CCC1
| true
|
CC1CCCCC1C(C)(C)CC1(C(C)C)CCC1
|
O=S(=O)(NC1CCC1)c1cnccn1
| 289.788
| 68.7835
| 1.987
| 4
| 1
|
CC[C@H](CNC(=O)c1sc(N2CCCC2)nc1N)OC
| 313,561,401
|
QCPLQKIJUFZHHH-SECBINFHSA-N
| 298.412
| 1.48
| 0
| 10
|
CDAE
| null |
CC[C@H](CNC(=O)c1sc(N2CCCC2)nc1N)OC
| true
|
CCC(CC)CCC(C)C1CC(C2CCCC2)CC1C
|
c1csc(N2CCCC2)n1
| 298.412
| 81.3946
| 1.4803
| 6
| 2
|
CCC(N)(CC)C(=O)N1CC(N2CCCCCC2)C1
| 697,765,183
|
PSCVJLJQZBXHGU-UHFFFAOYSA-N
| 267.417
| 1.591
| 0
| 10
|
CDAE
| null |
CCC(N)(CC)C(=O)N1CC(N2CCCCCC2)C1
| true
|
CCC(C)(CC)C(C)C1CC(C2CCCCCC2)C1
|
C1CCCN(C2CNC2)CC1
| 267.417
| 77.9094
| 1.5907
| 3
| 1
|
C[C@H]1C[C@H](CCn2c(=O)nc(O)c3ccsc32)CO1
| 2,103,110,995
|
XTSMSXZEWAOTQT-IUCAKERBSA-N
| 280.349
| 1.979
| 0
| 10
|
CDAE
| null |
C[C@H]1C[C@H](CCn2c(=O)nc(O)c3ccsc32)CO1
| true
|
CC1CCC(CCC2C(C)CC(C)C3CCCC32)C1
|
O=c1ncc2ccsc2n1CCC1CCOC1
| 280.349
| 73.6828
| 1.9787
| 6
| 1
|
CC/C=C(\C)C(=O)NCCNC(=O)c1cc(C(C)C)[nH]n1
| 1,720,032,587
|
OFQJUASFCHMMBK-IZZDOVSWSA-N
| 292.383
| 1.735
| 0
| 10
|
CDAE
| null |
CC/C=C(\C)C(=O)NCCNC(=O)c1cc(C(C)C)[nH]n1
| true
|
CCCC(C)C(C)CCCCC(C)C1CCC(C(C)C)C1
|
c1cn[nH]c1
| 292.383
| 82.0676
| 1.7354
| 3
| 3
|
CC1(CCNC(=O)NC[C@@H]2CC[C@@H]2C(=O)O)CC1
| 2,039,648,555
|
ZAIDSUBEBKGWQH-UWVGGRQHSA-N
| 254.33
| 1.587
| 0
| 10
|
CDAE
| null |
CC1(CCNC(=O)NC[C@@H]2CC[C@@H]2C(=O)O)CC1
| true
|
CC(CCCC1(C)CC1)CCC1CCC1C(C)C
|
O=C(NCCC1CC1)NCC1CCC1
| 254.33
| 67.2092
| 1.5866
| 2
| 3
|
CN(C(=O)[C@@H]1NC[C@@H]2C[C@H]21)C1C[C@@H]2CCC[C@H](C1)S2
| 2,129,826,025
|
IRTAMZQWTOOODJ-FXWVIZHFSA-N
| 280.437
| 1.869
| 0
| 10
|
CDAE
| null |
CN(C(=O)[C@@H]1NC[C@@H]2C[C@H]21)C1C[C@H]2CCC[C@@H](C1)S2
| false
|
CC(C1CC2CCCC(C2)C1)C(C)C1CCC2CC21
|
O=C(NC1CC2CCCC(C1)S2)C1NCC2CC21
| 280.437
| 78.1977
| 1.8694
| 3
| 1
|
CN(Cc1cnc[nH]1)C(=O)c1c(Cl)nn(C)c1Cl
| 862,153,348
|
VPQCCQZWOVFPGI-UHFFFAOYSA-N
| 288.138
| 1.722
| 0
| 10
|
CDAE
| null |
CN(Cc1cnc[nH]1)C(=O)c1c(Cl)nn(C)c1Cl
| true
|
CC(CC1CCCC1)C(C)C1C(C)CC(C)C1C
|
O=C(NCc1cnc[nH]1)c1cn[nH]c1
| 288.138
| 67.6132
| 1.7222
| 4
| 1
|
CC[C@H]1CCCCN1C(=O)N1CCOC[C@H](CO)C1
| 2,142,178,686
|
ZVABMMVNRSFLSG-STQMWFEESA-N
| 270.373
| 1.312
| 0
| 10
|
CDAE
| null |
CC[C@H]1CCCCN1C(=O)N1CCOC[C@H](CO)C1
| true
|
CCC1CCCCC(C(C)C2CCCCC2CC)C1
|
O=C(N1CCCCC1)N1CCCOCC1
| 270.373
| 72.9998
| 1.3116
| 3
| 1
|
CCC[C@@H](N)CC(=O)N1CCS[C@@H]2COCC[C@H]21
| 1,971,464,227
|
YIIPOAPWEBTPPX-IJLUTSLNSA-N
| 272.414
| 1.237
| 0
| 10
|
CDAE
| null |
CCC[C@@H](N)CC(=O)N1CCS[C@@H]2COCC[C@H]21
| true
|
CCCC(C)CC(C)C1CCCC2CCCCC21
|
C1CSC2COCCC2N1
| 272.414
| 74.6834
| 1.2368
| 4
| 1
|
CN(C)CC(C)(C)COC(=O)C1(CCF)CCNCC1
| 2,202,074,414
|
ONBXFJARWVJQKF-UHFFFAOYSA-N
| 288.407
| 1.847
| 0
| 10
|
CDAE
| null |
CN(C)CC(C)(C)COC(=O)C1(CCF)CCNCC1
| true
|
CCCC1(C(C)CCC(C)(C)CC(C)C)CCCCC1
|
C1CCNCC1
| 288.407
| 78.4227
| 1.8468
| 4
| 1
|
COCc1ccnc([C@@]2(N)CCC[C@@H](S(C)(=O)=O)C2)c1
| 2,199,325,708
|
NIKFTTVNWZCUDB-TZMCWYRMSA-N
| 298.408
| 1.369
| 0
| 10
|
CDAE
| null |
COCc1ccnc([C@@]2(N)CCC[C@@H](S(C)(=O)=O)C2)c1
| true
|
CCCC1CCCC(C2(C)CCCC(C(C)(C)C)C2)C1
|
c1ccc(C2CCCCC2)nc1
| 298.408
| 77.9152
| 1.3692
| 5
| 1
|
O[C@H](CCCC1CCC1)[C@@H]1Cn2cnnc2CN1
| 697,338,702
|
XVCSGVRZJOVFHN-NWDGAFQWSA-N
| 250.346
| 1.081
| 0
| 10
|
CDAE
| null |
O[C@H](CCCC1CCC1)[C@@H]1Cn2cnnc2CN1
| true
|
CC(CCCC1CCC1)C1CCC2CCCC2C1
|
c1nnc2n1CC(CCCCC1CCC1)NC2
| 250.346
| 67.8485
| 1.0812
| 5
| 2
|
CC(=O)Nc1ccc(CN[C@@H]2CN(C)C[C@@H]2C)cn1
| 433,090,598
|
SHFGEPLRWDWZKW-GXFFZTMASA-N
| 262.357
| 1.08
| 0
| 10
|
CDAE
| null |
CC(=O)Nc1ccc(CN[C@@H]2CN(C)C[C@@H]2C)cn1
| true
|
CC(C)CC1CCC(CCC2CC(C)CC2C)CC1
|
c1cncc(CNC2CCNC2)c1
| 262.357
| 75.8294
| 1.0797
| 4
| 2
|
CN(C)[C@H]1CCN(C[C@H]2CCC3(CC3)N2)C2(CC2)C1
| 2,224,889,910
|
AOVHNEBGEYAZPY-KGLIPLIRSA-N
| 263.429
| 1.83
| 0
| 10
|
CDAE
| null |
CN(C)[C@H]1CCN(C[C@H]2CCC3(CC3)N2)C2(CC2)C1
| true
|
CC(C)C1CCC(CC2CCC3(CC3)C2)C2(CC2)C1
|
C1CCC2(CC2)N(CC2CCC3(CC3)N2)C1
| 263.429
| 78.3697
| 1.8296
| 3
| 1
|
CN(C[C@@H](F)C1CCOCC1)c1cc(CN)cnn1
| 2,230,012,668
|
RTQGSBUGUDVLJP-GFCCVEGCSA-N
| 268.336
| 1.136
| 0
| 10
|
CDAE
| null |
CN(C[C@@H](F)C1CCOCC1)c1cc(CN)cnn1
| true
|
CCC1CCCC(C(C)CC(C)C2CCCCC2)C1
|
c1cnnc(NCCC2CCOCC2)c1
| 268.336
| 71.6324
| 1.1362
| 5
| 1
|
OC1(CN[C@H]2COC[C@H]2CC2CC2)CCSCC1
| 2,040,269,463
|
RNYNPEFXQNDHNM-OLZOCXBDSA-N
| 271.426
| 1.649
| 0
| 10
|
CDAE
| null |
OC1(CN[C@H]2COC[C@H]2CC2CC2)CCSCC1
| true
|
CC1(CCC2CCCC2CC2CC2)CCCCC1
|
C1CC(CNC2COCC2CC2CC2)CCS1
| 271.426
| 74.9495
| 1.6492
| 4
| 2
|
CCC[C@@](C)(CN)OCC12CC(COC)(CO1)C2
| 2,056,175,555
|
YCACMLAELFHXAK-HSBZDZAISA-N
| 257.374
| 1.716
| 0
| 10
|
CDAE
| null |
CCC[C@@](C)(CN)OCC12CC(COC)(CO1)C2
| true
|
CCCC(C)(CC)CCC12CCC(CCC)(C1)C2
|
C1OC2CC1C2
| 257.374
| 70.5454
| 1.7161
| 4
| 1
|
CCN[C@@](C)(CCCN(C)[C@]1(C)CC1(C)C)C(N)=O
| 2,273,136,179
|
DDJLVYJBODCDIF-LSDHHAIUSA-N
| 269.433
| 1.741
| 0
| 10
|
CDAE
| null |
CCN[C@@](C)(CCCN(C)[C@]1(C)CC1(C)C)C(N)=O
| true
|
CCCC(C)(CCCC(C)C1(C)CC1(C)C)C(C)C
|
C1CC1
| 269.433
| 79.9431
| 1.7405
| 3
| 2
|
C1COC2(CNC2)[C@H](OC[C@H]2C[C@@H]3CC[C@H]2O3)C1
| 2,309,306,132
|
VSCNQTLJIQPVCO-YVECIDJPSA-N
| 253.342
| 1.092
| 0
| 10
|
CDAE
| null |
C1COC2(CNC2)[C@H](OC[C@H]2C[C@@H]3CC[C@H]2O3)C1
| true
|
C1CCC2(CCC2)C(CCC2CC3CCC2C3)C1
|
C1COC2(CNC2)C(OCC2CC3CCC2O3)C1
| 253.342
| 66.5287
| 1.0915
| 4
| 1
|
CCCNC(=O)NC(=O)CN(C)C[C@@H]1C[C@]1(C)C(F)F
| 2,195,714,924
|
QHVGXTJJKSNMEC-ZANVPECISA-N
| 291.342
| 1.445
| 0
| 10
|
CDAE
| null |
CCCNC(=O)NC(=O)CN(C)C[C@@H]1C[C@]1(C)C(F)F
| true
|
CCCCC(C)CC(C)CC(C)CC1CC1(C)C(C)C
|
C1CC1
| 291.342
| 71.5474
| 1.4453
| 3
| 2
|
O=C1CC(S(=O)(=O)N2CC[C@]34CCCC[C@]3(C2)C4)C1
| 1,882,096,237
|
QYXBXDYGRBTNPW-UONOGXRCSA-N
| 283.393
| 1.704
| 0
| 10
|
CDAE
| null |
O=C1CC(S(=O)(=O)N2CC[C@]34CCCC[C@]3(C2)C4)C1
| true
|
CC1CC(C(C)(C)C2CCC34CCCCC3(C2)C4)C1
|
O=C1CC(S(=O)(=O)N2CCC34CCCCC3(C2)C4)C1
| 283.393
| 71.0898
| 1.7039
| 3
| 0
|
C[C@H](ONC(=O)NCC(C)(C)CC(F)F)C(=O)O
| 2,069,929,379
|
FAONBTMQTZOWSM-LURJTMIESA-N
| 268.26
| 1.372
| 0
| 10
|
CDAE
| null |
C[C@H](ONC(=O)NCC(C)(C)CC(F)F)C(=O)O
| true
|
CC(C)CC(C)(C)CCC(C)CCC(C)C(C)C
| 268.26
| 59.1192
| 1.3717
| 3
| 3
|
|
CC1CCN(C[C@@H](O)CN(C)[C@@H]2CCOC2(C)C)CC1
| 2,153,812,967
|
JSAIRTMQHKIDDJ-LSDHHAIUSA-N
| 284.444
| 1.579
| 0
| 10
|
CDAE
| null |
CC1CCN(C[C@@H](O)CN(C)[C@@H]2CCOC2(C)C)CC1
| true
|
CC1CCC(CC(C)CC(C)C2CCCC2(C)C)CC1
|
C1CCN(CCCNC2CCOC2)CC1
| 284.444
| 81.9108
| 1.5785
| 4
| 1
|
CO[C@@H]1C[C@H](CN)N(CC(C)(C)[C@H]2CCCO2)C1
| 2,034,021,061
|
OZJDCHNTIHHQPP-JHJVBQTASA-N
| 256.39
| 1.24
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@H](CN)N(CC(C)(C)[C@H]2CCCO2)C1
| true
|
CCC1CC(CC)C(CC(C)(C)C2CCCC2)C1
|
C1COC(CCN2CCCC2)C1
| 256.39
| 72.5844
| 1.2396
| 4
| 1
|
CCN(CCCN(C)C)C(=O)Cc1ccc(O)nc1
| 613,861,195
|
LHPUYEVPQCXHBG-UHFFFAOYSA-N
| 265.357
| 1.13
| 0
| 10
|
CDAE
| null |
CCN(CCCN(C)C)C(=O)Cc1ccc(O)nc1
| true
|
CCC(CCCC(C)C)C(C)CC1CCC(C)CC1
|
c1ccncc1
| 265.357
| 75.0308
| 1.1299
| 4
| 1
|
COc1ncc(CNC[C@]23C[C@H](CCN2)C3)s1
| 2,217,102,013
|
VNDRMLIJVLFIMS-WVSHTKLVSA-N
| 253.371
| 1.383
| 0
| 10
|
CDAE
| null |
COc1ncc(CNC[C@]23C[C@H](CCN2)C3)s1
| true
|
CCC1CCC(CCCC23CCCC(C2)C3)C1
|
c1ncc(CNCC23CC(CCN2)C3)s1
| 253.371
| 68.4474
| 1.3834
| 5
| 2
|
COc1cc([C@H](N)[C@H](O)[C@H]2COCCO2)ccc1Cl
| 2,134,794,331
|
VKOBEWXVHRMFML-FRRDWIJNSA-N
| 287.743
| 1.125
| 0
| 10
|
CDAE
| null |
COc1cc([C@H](N)[C@H](O)[C@H]2COCCO2)ccc1Cl
| true
|
CCC1CC(C(C)C(C)C2CCCCC2)CCC1C
|
c1ccc(CCC2COCCO2)cc1
| 287.743
| 71.4982
| 1.1247
| 5
| 2
|
C[C@@H]1CN(C)CCN([C@H](CN)[C@H]2C[C@H]3C[C@@H]2C3)C1
| 2,319,352,428
|
AJBDUFXLWXGSMW-NIFZNCRKSA-N
| 251.418
| 1.243
| 0
| 10
|
CDAE
| null |
C[C@@H]1CN(C)CCN([C@H](CN)[C@H]2C[C@H]3C[C@@H]2C3)C1
| true
|
CCC(C1CCC(C)CC(C)C1)C1CC2CC1C2
|
C1CNCCN(CC2CC3CC2C3)C1
| 251.418
| 75.3974
| 1.2433
| 3
| 1
|
O=C(N[C@H]1CCCC[C@@H]1CO)c1cnn2c1CCC2
| 295,414,101
|
LLVKPWIZWMYEHW-PWSUYJOCSA-N
| 263.341
| 1.11
| 0
| 10
|
CDAE
| null |
O=C(N[C@H]1CCCC[C@@H]1CO)c1cnn2c1CCC2
| true
|
CCC1CCCCC1CC(C)C1CCC2CCCC21
|
O=C(NC1CCCCC1)c1cnn2c1CCC2
| 263.341
| 70.846
| 1.1102
| 4
| 2
|
CN1CCC(NCCc2nc3ccccc3[nH]2)CC1
| 1,857,847,678
|
JKKRHIRRBNDKRE-UHFFFAOYSA-N
| 258.369
| 1.789
| 0
| 10
|
CDAE
| null |
CN1CCC(NCCc2nc3ccccc3[nH]2)CC1
| true
|
CC1CCC(CCCC2CC3CCCCC3C2)CC1
|
c1ccc2[nH]c(CCNC3CCNCC3)nc2c1
| 258.369
| 78.3194
| 1.7892
| 3
| 2
|
C[C@@H]1C[C@]1(F)C(=O)N1C[C@@]23CCC[C@]2(CNC3)C1
| 2,085,426,868
|
NEEVTANLPULPHY-VZZFWQQMSA-N
| 252.333
| 1.337
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@]1(F)C(=O)N1C[C@@]23CCC[C@]2(CNC3)C1
| true
|
CC1CC1(C)C(C)C1CC23CCCC2(CCC3)C1
|
O=C(C1CC1)N1CC23CCCC2(CNC3)C1
| 252.333
| 65.7867
| 1.3366
| 2
| 1
|
CCCn1c([C@@H]2C[C@@H](O)CN2)nc2cc(F)ccc21
| 2,120,947,783
|
HWEDZDCJGLAPOT-PWSUYJOCSA-N
| 263.316
| 1.981
| 0
| 10
|
CDAE
| null |
CCCn1c([C@@H]2C[C@@H](O)CN2)nc2cc(F)ccc21
| true
|
CCCC1C2CCC(C)CC2CC1C1CCC(C)C1
|
c1ccc2[nH]c(C3CCCN3)nc2c1
| 263.316
| 71.3495
| 1.9807
| 4
| 2
|
C[C@H](NC(=O)c1ncccc1Cl)[C@H](C)C(=O)O
| 704,257,720
|
SHUNXBFPYRWPKP-BQBZGAKWSA-N
| 256.689
| 1.574
| 0
| 10
|
CDAE
| null |
C[C@H](NC(=O)c1ncccc1Cl)[C@H](C)C(=O)O
| true
|
CC(C)C(C)C(C)CC(C)C1CCCCC1C
|
c1ccncc1
| 256.689
| 62.975
| 1.574
| 3
| 2
|
N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(OCc1ccsc1)C(=O)O
| 2,311,740,534
|
ARCFLRWUMQCQED-PRULPYPASA-N
| 267.35
| 1.845
| 0
| 10
|
CDAE
| null |
N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(OCc1ccsc1)C(=O)O
| true
|
CC1CC2CC1CC2(CCC1CCCC1)C(C)C
|
c1cc(COC2CC3CCC2C3)cs1
| 267.35
| 68.2812
| 1.8453
| 4
| 2
|
O=C1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1C[C@H]1C(F)(F)F)C2
| 2,042,080,776
|
NKERHRAUGADFSU-RBXMUDONSA-N
| 261.243
| 1.622
| 0
| 10
|
CDAE
| null |
O=C1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1C[C@H]1C(F)(F)F)C2
| true
|
CC1C2CCC1CC(C(C)C1CC1C(C)(C)C)C2
|
O=C1C2CCC1CN(C(=O)C1CC1)C2
| 261.243
| 55.453
| 1.6223
| 2
| 0
|
NC[C@]1(F)C[C@H](CN[C@@H]2CCC[C@@]34C[C@@H](CO3)[C@H]24)C1
| 2,104,733,679
|
MYICDDUEZMXNCD-SAAWNECCSA-N
| 268.376
| 1.611
| 0
| 10
|
CDAE
| null |
NC[C@]1(F)C[C@H](CN[C@@H]2CCC[C@@]34C[C@@H](CO3)[C@H]24)C1
| true
|
CCC1(C)CC(CCC2CCCC34CCC(C3)C24)C1
|
C1CC(CNC2CCCC34CC(CO3)C24)C1
| 268.376
| 71.5391
| 1.6106
| 3
| 2
|
CCO[C@@H]1C[C@H]2CN(c3ncc(CNC)cn3)C[C@@H]21
| 2,225,952,673
|
NJZJFQMQNKHNQV-RWMBFGLXSA-N
| 262.357
| 1.057
| 0
| 10
|
CDAE
| null |
CCO[C@@H]1C[C@H]2CN(c3ncc(CNC)cn3)C[C@@H]21
| true
|
CCCC1CCC(C2CC3CC(CCC)C3C2)CC1
|
c1cnc(N2CC3CCC3C2)nc1
| 262.357
| 74.0197
| 1.0572
| 5
| 1
|
CC(C)c1ccc([C@@H](N)[C@@H]2CCN(C)S2(=O)=O)cc1
| 2,089,530,632
|
HUZBPHYCMGQGNS-UONOGXRCSA-N
| 282.409
| 1.844
| 0
| 10
|
CDAE
| null |
CC(C)c1ccc([C@@H](N)[C@@H]2CCN(C)S2(=O)=O)cc1
| true
|
CC(C)C1CCC(C(C)C2CCC(C)C2(C)C)CC1
|
O=S1(=O)NCCC1Cc1ccccc1
| 282.409
| 77.4142
| 1.8437
| 3
| 1
|
N[C@]1(COC[C@H]2CC3(CCCCC3)CO2)CCOC1
| 2,119,746,642
|
JEZOKOJJTKBZBK-UKRRQHHQSA-N
| 269.385
| 1.86
| 0
| 10
|
CDAE
| null |
N[C@]1(COC[C@H]2CC3(CCCCC3)CO2)CCOC1
| true
|
CC1(CCCC2CCC3(CCCCC3)C2)CCCC1
|
C1CCC2(CC1)COC(COCC1CCOC1)C2
| 269.385
| 73.0484
| 1.8602
| 4
| 1
|
O=C(N[C@@H]1C[C@H]2CC[C@H]1N([C@@H]1CC[C@@H]1O)C2)C(F)(F)F
| 1,955,917,047
|
GQXQVNAHJDDMAV-ILAIQSSSSA-N
| 292.301
| 1.041
| 0
| 10
|
CDAE
| null |
O=C(N[C@@H]1C[C@H]2CC[C@H]1N([C@@H]1CC[C@@H]1O)C2)C(F)(F)F
| true
|
CC1CCC1C1CC2CCC1C(CC(C)C(C)(C)C)C2
|
C1CC(N2CC3CCC2CC3)C1
| 292.301
| 64.8495
| 1.0411
| 3
| 2
|
COC[C@]12C[C@](C[C@H](N)[C@@H]3OCCOC3(C)C)(CO1)C2
| 2,206,019,243
|
XFIOOHDLHOOBDH-NZBPQXDJSA-N
| 285.384
| 1.093
| 0
| 10
|
CDAE
| null |
COC[C@]12C[C@](C[C@H](N)[C@@H]3OCCOC3(C)C)(CO1)C2
| true
|
CCCC12CCC(CC(C)C3CCCCC3(C)C)(C1)C2
|
C1COC(CCC23COC(C2)C3)CO1
| 285.384
| 74.5894
| 1.0934
| 5
| 1
|
CCN1C[C@H](O)[C@@H](Oc2ccc([C@H](C)O)cc2OC)C1
| 2,156,938,003
|
HLEOSUFROLEVSI-WBIUFABUSA-N
| 281.352
| 1.192
| 0
| 10
|
CDAE
| null |
CCN1C[C@H](Oc2ccc([C@H](C)O)cc2OC)[C@@H](O)C1
| false
|
CCC1CC(C)C(CC2CCC(C(C)C)CC2CC)C1
|
c1ccc(OC2CCNC2)cc1
| 281.352
| 76.1646
| 1.1923
| 5
| 2
|
CC[C@H](CC(F)F)C(=O)NC[C@H](C)NC(C)=O
| 1,583,997,676
|
DCIBTQWGOLOUSO-IONNQARKSA-N
| 250.289
| 1.309
| 0
| 10
|
CDAE
| null |
CC[C@H](CC(F)F)C(=O)NC[C@H](C)NC(C)=O
| true
|
CCC(CC(C)C)C(C)CCC(C)CC(C)C
| 250.289
| 60.6904
| 1.3086
| 2
| 2
|
|
CN(CCCN1CCN(C)C1=O)C[C@H]1C[C@@]12CCOC2
| 2,156,756,022
|
ZFEHMWFZSBKIBB-UKRRQHHQSA-N
| 281.4
| 1.102
| 0
| 10
|
CDAE
| null |
CN(CCCN1CCN(C)C1=O)C[C@H]1C[C@@]12CCOC2
| true
|
CC(CCCC1CCC(C)C1C)CC1CC12CCCC2
|
O=C1NCCN1CCCNCC1CC12CCOC2
| 281.4
| 77.689
| 1.1023
| 3
| 0
|
COC1(C(F)(F)F)CC(N[C@@H]2CCO[C@@]23CCOC3)C1
| 2,156,344,934
|
SNMBERYLIQXPHK-BFUDSRACSA-N
| 295.301
| 1.634
| 0
| 10
|
CDAE
| null |
COC1(C(F)(F)F)CC(N[C@@H]2CCO[C@@]23CCOC3)C1
| true
|
CCC1(C(C)(C)C)CC(CC2CCCC23CCCC3)C1
|
C1CC(NC2CCOC23CCOC3)C1
| 295.301
| 64.4767
| 1.6339
| 4
| 1
|
CNC[C@H](C)CS(=O)(=O)N1CC[C@@H](C)C[C@@H](C)C1
| 2,063,599,090
|
HMZWXQYJAIRJSY-UPJWGTAASA-N
| 276.446
| 1.54
| 0
| 10
|
CDAE
| null |
CNC[C@H](C)CS(=O)(=O)N1CC[C@@H](C)C[C@@H](C)C1
| true
|
CCCC(C)CC(C)(C)C1CCC(C)CC(C)C1
|
C1CCCNCC1
| 276.446
| 76.0125
| 1.5397
| 3
| 1
|
CC(C)SC[C@@H](N)C(=O)NC[C@H](F)C(F)(F)F
| 2,009,558,304
|
QCXQDWUJLNYESP-RQJHMYQMSA-N
| 276.299
| 1.472
| 0
| 10
|
CDAE
| null |
CC(C)SC[C@@H](N)C(=O)NC[C@H](F)C(F)(F)F
| true
|
CC(C)CCC(C)C(C)CCC(C)C(C)(C)C
| 276.299
| 59.5301
| 1.4719
| 3
| 2
|
|
Cc1cc(CN(C)[C@H](CN)c2ncccn2)sn1
| 2,066,962,476
|
QFPVTLOTMMZVFM-LLVKDONJSA-N
| 263.37
| 1.373
| 0
| 10
|
CDAE
| null |
Cc1cc(CN(C)[C@H](CN)c2ncccn2)sn1
| true
|
CCC(C(C)CC1CCC(C)C1)C1CCCCC1
|
c1cnc(CNCc2ccns2)nc1
| 263.37
| 72.1454
| 1.37332
| 6
| 1
|
C[C@H](C(=O)NC(C)(C)C)n1cncc1C(C)(C)N
| 228,992,405
|
VVXHGMMWJMGLGU-SECBINFHSA-N
| 252.362
| 1.553
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)NC(C)(C)C)n1cncc1C(C)(C)N
| true
|
CC(CC(C)(C)C)C(C)C1CCCC1C(C)(C)C
|
c1c[nH]cn1
| 252.362
| 72.0471
| 1.5526
| 4
| 2
|
Cc1nc(C)c(CN2C[C@H](C)[C@@H](N)[C@H](C)C2)nc1C
| 2,100,634,346
|
MXTWVVRZSIPKSC-RTUWITSCSA-N
| 262.401
| 1.817
| 0
| 10
|
CDAE
| null |
Cc1nc(C)c(CN2C[C@@H](C)[C@H](N)[C@@H](C)C2)nc1C
| false
|
CC1CC(C)C(CC2CC(C)C(C)C(C)C2)CC1C
|
c1cnc(CN2CCCCC2)cn1
| 262.401
| 77.8234
| 1.81696
| 4
| 1
|
C[C@@]1(CCNCc2cccc3nsnc23)COCCO1
| 1,875,563,568
|
GZOJOOUPBUWENP-CQSZACIVSA-N
| 293.392
| 1.977
| 0
| 10
|
CDAE
| null |
C[C@@]1(CCNCc2cccc3nsnc23)COCCO1
| true
|
CC1(CCCCC2CCCC3CCCC23)CCCCC1
|
c1cc(CNCCC2COCCO2)c2nsnc2c1
| 293.392
| 78.9147
| 1.9765
| 6
| 1
|
COC[C@@H]1CC[C@@H]1NC(=O)CCC1CCNCC1
| 2,086,250,499
|
FCZHHIVDQGASRX-STQMWFEESA-N
| 254.374
| 1.307
| 0
| 10
|
CDAE
| null |
COC[C@@H]1CC[C@@H]1NC(=O)CCC1CCNCC1
| true
|
CCCC1CCC1CC(C)CCC1CCCCC1
|
O=C(CCC1CCNCC1)NC1CCC1
| 254.374
| 71.3584
| 1.3074
| 3
| 2
|
C[C@@H]1CCS(=O)(=O)[C@@H]2[C@H](C[C@H]3CCCC[C@@H]23)N1
| 1,946,296,670
|
YTHVCHFPGFLLEI-KVSVUVNWSA-N
| 257.399
| 1.73
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCS(=O)(=O)[C@H]2[C@@H]3CCCC[C@@H]3C[C@@H]2N1
| false
|
CC1CCC(C)(C)C2C(C1)CC1CCCCC12
|
O=S1(=O)CCCNC2CC3CCCCC3C21
| 257.399
| 68.6425
| 1.7303
| 3
| 1
|
CN1CC[C@@](NC[C@H]2[C@H]3CCCC[C@H]32)(C(=O)O)C1
| 2,322,098,830
|
ZBUXQEGFMYNCCO-OPDFLTKYSA-N
| 252.358
| 1.171
| 0
| 10
|
CDAE
| null |
CN1CC[C@@](NC[C@@H]2[C@@H]3CCCC[C@@H]32)(C(=O)O)C1
| false
|
CC1CCC(CCC2C3CCCCC32)(C(C)C)C1
|
C1CCC2C(C1)C2CNC1CCNC1
| 252.358
| 69.4215
| 1.1711
| 3
| 2
|
CCCCOCCOCCOC(=O)[C@@H]1C[C@@H](N)C1(C)C
| 2,191,931,561
|
VLFMWXCBQYVWOO-QWHCGFSZSA-N
| 287.4
| 1.736
| 0
| 10
|
CDAE
| null |
CCCCOCCOCCOC(=O)[C@@H]1C[C@@H](N)C1(C)C
| true
|
CCCCCCCCCCCC(C)C1CC(C)C1(C)C
|
C1CCC1
| 287.4
| 77.3684
| 1.7363
| 5
| 1
|
CN1C[C@H]2CN([C@@H]3CCC(C)(C)[C@H](N)C3)C[C@H]2C1
| 2,037,872,067
|
UCHBKKMRRWEVST-XJFOESAGSA-N
| 251.418
| 1.386
| 0
| 10
|
CDAE
| null |
CN1C[C@@H]2CN([C@@H]3CCC(C)(C)[C@H](N)C3)C[C@@H]2C1
| false
|
CC1CC2CC(C3CCC(C)(C)C(C)C3)CC2C1
|
C1CCC(N2CC3CNCC3C2)CC1
| 251.418
| 75.4454
| 1.3858
| 3
| 1
|
OC[C@H](C[C@H]1CCOC1)Nc1cncc2cnccc12
| 2,235,131,031
|
FVZCBWTXVMWUDK-YPMHNXCESA-N
| 273.336
| 1.829
| 0
| 10
|
CDAE
| null |
OC[C@H](C[C@H]1CCOC1)Nc1cncc2cnccc12
| true
|
CCC(CC1CCCC1)CC1CCCC2CCCCC21
|
c1cc2c(NCCC3CCOC3)cncc2cn1
| 273.336
| 77.5775
| 1.8292
| 5
| 2
|
CCOc1cnc([C@@H](N)[C@@](O)(CC)C(F)(F)F)nc1
| 2,109,362,570
|
SUACJNBTWRHIPK-SCZZXKLOSA-N
| 279.262
| 1.579
| 0
| 10
|
CDAE
| null |
CCOc1cnc([C@@H](N)[C@@](O)(CC)C(F)(F)F)nc1
| true
|
CCCC1CCC(C(C)C(C)(CC)C(C)(C)C)CC1
|
c1cncnc1
| 279.262
| 61.4252
| 1.5785
| 5
| 2
|
Cc1nc(NN)[nH]c(=Nc2c(F)cc(Cl)cc2F)n1
| 2,266,764,613
|
IPRLPXYHBWAFRG-UHFFFAOYSA-N
| 286.673
| 1.563
| 0
| 10
|
CDAE
| null |
Cc1nc(NN)[nH]c(=Nc2c(F)cc(Cl)cc2F)n1
| true
|
CCC1CC(C)CC(CC2C(C)CC(C)CC2C)C1
|
c1ccc(N=c2ncnc[nH]2)cc1
| 286.673
| 65.5208
| 1.56272
| 5
| 3
|
CCC(=O)N[C@@H]1CCN(CC(=O)N(C)C(C)C)[C@@H](C)C1
| 1,484,966,368
|
BWZWUTPQLYZMFO-QWHCGFSZSA-N
| 283.416
| 1.232
| 0
| 10
|
CDAE
| null |
CCC(=O)N[C@@H]1CCN(CC(=O)N(C)C(C)C)[C@@H](C)C1
| true
|
CCC(C)CC1CCC(CC(C)C(C)C(C)C)C(C)C1
|
C1CCNCC1
| 283.416
| 80.3967
| 1.2323
| 3
| 1
|
COc1cc(CO)cc(OC)c1OCc1nnc(C)o1
| 35,663,202
|
LRVZNRGALSUJJJ-UHFFFAOYSA-N
| 280.28
| 1.467
| 0
| 10
|
CDAE
| null |
COc1cc(CO)cc(OC)c1OCc1nnc(C)o1
| true
|
CCC1CC(CC)C(CCC2CCC(C)C2)C(CC)C1
|
c1ccc(OCc2nnco2)cc1
| 280.28
| 68.8358
| 1.46652
| 7
| 1
|
Cc1ccc(-c2nnc(CC[C@H](N)C(=O)O)o2)s1
| 83,494,880
|
PLGLQIGISRHGSY-ZETCQYMHSA-N
| 267.31
| 1.451
| 0
| 10
|
CDAE
| null |
Cc1ccc(-c2nnc(CC[C@H](N)C(=O)O)o2)s1
| true
|
CC1CCC(C2CCC(CCC(C)C(C)C)C2)C1
|
c1csc(-c2nnco2)c1
| 267.31
| 66.2802
| 1.45102
| 6
| 2
|
CCOCCN1CC([C@H](C)NC(=O)c2cncs2)C1
| 1,276,352,599
|
ZIXOWYUBFFNWKO-JTQLQIEISA-N
| 283.397
| 1.23
| 0
| 10
|
CDAE
| null |
CCOCCN1CC([C@H](C)NC(=O)c2cncs2)C1
| true
|
CCCCCC1CC(C(C)CC(C)C2CCCC2)C1
|
O=C(NCC1CNC1)c1cncs1
| 283.397
| 75.4652
| 1.2297
| 5
| 1
|
O[C@H](CN1CCOCC12CC2)c1ccc2c(c1)OCO2
| 1,915,572,721
|
BGHCWTFPQTVVST-GFCCVEGCSA-N
| 277.32
| 1.314
| 0
| 10
|
CDAE
| null |
O[C@H](CN1CCOCC12CC2)c1ccc2c(c1)OCO2
| true
|
CC(CC1CCCCC12CC2)C1CCC2CCCC2C1
|
c1cc2c(cc1CCN1CCOCC13CC3)OCO2
| 277.32
| 71.8818
| 1.3135
| 5
| 1
|
CCCc1nsc([C@](C)(N)c2cnn(C)c2)n1
| 1,999,750,324
|
CGRKPLRRFYPQKQ-LLVKDONJSA-N
| 251.359
| 1.446
| 0
| 10
|
CDAE
| null |
CCCc1nsc([C@](C)(N)c2cnn(C)c2)n1
| true
|
CCCC1CCC(C(C)(C)C2CCC(C)C2)C1
|
c1nsc(Cc2cn[nH]c2)n1
| 251.359
| 67.7534
| 1.4463
| 6
| 1
|
O=C1C[C@H]2[C@@H](CN1C[C@]13C[C@H](CCO1)C3)C2(F)F
| 2,073,403,376
|
DGHJCSSINIZRQI-UXCLJVHYSA-N
| 257.28
| 1.669
| 0
| 10
|
CDAE
| null |
O=C1C[C@H]2[C@@H](CN1C[C@]13C[C@H](CCO1)C3)C2(F)F
| true
|
CC1CC2C(CC1CC13CCCC(C1)C3)C2(C)C
|
O=C1CC2CC2CN1CC12CC(CCO1)C2
| 257.28
| 59.148
| 1.6691
| 2
| 0
|
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