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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCc1ccc(NC(=O)C2[C@H]3COC[C@H]23)cc1
| 2,138,408,588 |
DNPVKTPEFPEAGF-STQMWFEESA-N
| 260.337 | 1.409 | 0 | 10 |
CDAE
| null |
NCCCc1ccc(NC(=O)C2[C@H]3COC[C@H]23)cc1
| true |
CCCCC1CCC(CC(C)C2C3CCCC32)CC1
|
O=C(Nc1ccccc1)C1C2COCC21
| 260.337 | 73.7361 | 1.4088 | 3 | 2 |
FC(F)(F)[C@@H]1CC[C@H]1COC[C@H]1CNCCO1
| 2,212,953,653 |
SJBXHBMPKRYMAL-IVZWLZJFSA-N
| 253.264 | 1.58 | 0 | 10 |
CDAE
| null |
FC(F)(F)[C@@H]1CC[C@H]1COC[C@H]1CNCCO1
| true |
CC(C)(C)C1CCC1CCCC1CCCCC1
|
C1CC(COCC2CNCCO2)C1
| 253.264 | 55.6977 | 1.5799 | 3 | 1 |
CC(=O)NCCCCCN1C[C@H](C)O[C@H](C(F)(F)F)C1
| 929,761,084 |
LWUNMZVWKSGUBB-JQWIXIFHSA-N
| 296.333 | 1.944 | 0 | 10 |
CDAE
| null |
CC(=O)NCCCCCN1C[C@@H](C(F)(F)F)O[C@@H](C)C1
| false |
CC(C)CCCCCCC1CC(C)CC(C(C)(C)C)C1
|
C1COCCN1
| 296.333 | 69.3647 | 1.9444 | 3 | 1 |
Cc1ncsc1C(=O)N(C)C1CC(NCCCO)C1
| 1,571,653,910 |
JKDXKGUSLAPXAJ-UHFFFAOYSA-N
| 283.397 | 1.027 | 0 | 10 |
CDAE
| null |
Cc1ncsc1C(=O)N(C)C1CC(NCCCO)C1
| true |
CCCCCC1CC(C(C)C(C)C2CCCC2C)C1
|
O=C(NC1CCC1)c1cncs1
| 283.397 | 75.46 | 1.02652 | 5 | 2 |
CC[C@@H]1CO[C@@H](C)CN1C(=O)c1cccc(OC)c1N
| 88,651,052 |
PTIRKPPHCWNIKB-WDEREUQCSA-N
| 278.352 | 1.917 | 0 | 10 |
CDAE
| null |
CC[C@@H]1CO[C@@H](C)CN1C(=O)c1cccc(OC)c1N
| true |
CCC1CCCC(C(C)C2CC(C)CCC2CC)C1C
|
O=C(c1ccccc1)N1CCOCC1
| 278.352 | 77.9359 | 1.9169 | 4 | 1 |
Cc1nc(CNC[C@@]2(C)CSCCO2)[nH]c1C
| 2,023,091,037 |
OSEXEHOSBABUML-LBPRGKRZSA-N
| 255.387 | 1.638 | 0 | 10 |
CDAE
| null |
Cc1nc(CNC[C@@]2(C)CSCCO2)[nH]c1C
| true |
CC1CC(CCCC2(C)CCCCC2)CC1C
|
c1c[nH]c(CNCC2CSCCO2)n1
| 255.387 | 71.4504 | 1.63824 | 4 | 2 |
CCOC(=O)CC[C@@H](C)NC(=O)[C@H](C)Cc1cnc[nH]1
| 571,343,360 |
WRECNCNPEMTMJM-GHMZBOCLSA-N
| 281.356 | 1.436 | 0 | 10 |
CDAE
| null |
CCOC(=O)CC[C@@H](C)NC(=O)[C@H](C)Cc1cnc[nH]1
| true |
CCCC(C)CCC(C)CC(C)C(C)CC1CCCC1
|
c1c[nH]cn1
| 281.356 | 74.9274 | 1.4363 | 4 | 2 |
COc1cccc(OC)c1[C@@H](O)[C@H](N)CC(C)(C)OC
| 702,849,736 |
DBYMAIFCLKRVJY-YGRLFVJLSA-N
| 283.368 | 1.88 | 0 | 10 |
CDAE
| null |
COc1cccc(OC)c1[C@@H](O)[C@H](N)CC(C)(C)OC
| true |
CCC1CCCC(CC)C1C(C)C(C)CC(C)(C)CC
|
c1ccccc1
| 283.368 | 78.1862 | 1.8796 | 5 | 2 |
Cn1cc(Cl)cc1C(=O)N[C@H]1COCC1(C)C
| 334,747,437 |
DXQAGNKOZGMDFO-JTQLQIEISA-N
| 256.733 | 1.833 | 0 | 10 |
CDAE
| null |
Cn1cc(Cl)cc1C(=O)N[C@H]1COCC1(C)C
| true |
CC1CC(C)C(C(C)CC2CCCC2(C)C)C1
|
O=C(NC1CCOC1)c1ccc[nH]1
| 256.733 | 66.2772 | 1.8333 | 3 | 1 |
C[C@](O)(C[C@H]1CCCO1)C(=O)c1ccnc2nccn12
| 2,172,053,201 |
LLNOPWNPGMTDPM-YGRLFVJLSA-N
| 275.308 | 1.232 | 0 | 10 |
CDAE
| null |
C[C@](O)(C[C@H]1CCCO1)C(=O)c1ccnc2nccn12
| true |
CC(C1CCCC2CCCC21)C(C)(C)CC1CCCC1
|
O=C(CCC1CCCO1)c1ccnc2nccn12
| 275.308 | 71.5323 | 1.2321 | 6 | 1 |
CC1(C)COCC[C@@]1(N[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)O
| 2,349,296,674 |
DUGMAMORGSIWTO-NWJSVONSSA-N
| 265.353 | 1.811 | 0 | 10 |
CDAE
| null |
CC1(C)COCC[C@@]1(N[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)O
| true |
CC(C)C1(CC2CC3CCC2C3)CCCCC1(C)C
|
C1=CC2CC1CC2NC1CCOCC1
| 265.353 | 71.8615 | 1.8105 | 3 | 2 |
CCN(C)C(=O)[C@H](C)NC[C@@H](O)CO[C@@H](C)CC(C)C
| 231,851,972 |
PYSRXEOADNHPPY-MELADBBJSA-N
| 288.432 | 1.255 | 0 | 10 |
CDAE
| null |
CCN(C)C(=O)[C@H](C)NC[C@@H](O)CO[C@@H](C)CC(C)C
| true |
CCC(C)C(C)C(C)CCC(C)CCC(C)CC(C)C
| 288.432 | 81.6515 | 1.2549 | 4 | 2 |
|
CO[C@H]1C[C@H](C[C@H](O)CN(C)C(C)C)C[C@H]1OC
| 2,067,041,040 |
OUBGNWVSPZSDPT-XDQVBPFNSA-N
| 259.39 | 1.518 | 0 | 10 |
CDAE
| null |
CO[C@H]1C[C@H](C[C@H](O)CN(C)C(C)C)C[C@H]1OC
| true |
CCC1CC(CC(C)CC(C)C(C)C)CC1CC
|
C1CCCC1
| 259.39 | 72.7078 | 1.5176 | 4 | 1 |
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N)C1(C)C
| 876,760,284 |
PMTMCCQEIVSVAV-CRWXNKLISA-N
| 279.428 | 1.445 | 0 | 10 |
CDAE
| null |
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N)C1(C)C
| true |
CC1CCCC1C1CCCC1C(C)C1CC(C)C1(C)C
|
O=C(C1CCC1)N1CCCC1C1CCCN1
| 279.428 | 80.2504 | 1.445 | 3 | 1 |
CO[C@H]1C[C@@H](CF)N(Cc2nc(-c3ccco3)no2)C1
| 1,966,467,587 |
BEVIHOKHKISLPN-UWVGGRQHSA-N
| 281.287 | 1.888 | 0 | 10 |
CDAE
| null |
CO[C@H]1C[C@@H](CF)N(Cc2nc(-c3ccco3)no2)C1
| true |
CCC1CC(CC)C(CC2CCC(C3CCCC3)C2)C1
|
c1coc(-c2noc(CN3CCCC3)n2)c1
| 281.287 | 67.587 | 1.8884 | 6 | 0 |
C[C@H]1CCC[C@@H](C(=O)N(CCN)c2ccccc2)O1
| 2,226,839,843 |
OUDGCPVGAASVAG-JSGCOSHPSA-N
| 262.353 | 1.936 | 0 | 10 |
CDAE
| null |
C[C@H]1CCC[C@@H](C(=O)N(CCN)c2ccccc2)O1
| true |
CCCC(C1CCCCC1)C(C)C1CCCC(C)C1
|
O=C(Nc1ccccc1)C1CCCCO1
| 262.353 | 76.0354 | 1.9359 | 3 | 1 |
COC[C@]1(C)C[C@@H]1C(=O)N(C)[C@H](CN)c1ccccc1
| 2,284,665,039 |
JDKDJBUQLIZBGS-FMKPAKJESA-N
| 276.38 | 1.817 | 0 | 10 |
CDAE
| null |
COC[C@]1(C)C[C@@H]1C(=O)N(C)[C@H](CN)c1ccccc1
| true |
CCCC1(C)CC1C(C)C(C)C(CC)C1CCCCC1
|
O=C(NCc1ccccc1)C1CC1
| 276.38 | 79.0974 | 1.8174 | 3 | 1 |
CC[C@H](N)[C@@](C)(C(=O)O)N(C)C1CC(C(F)(F)F)C1
| 2,346,934,500 |
ONAXCJGFYVWFOS-CAUGXEKISA-N
| 282.306 | 1.84 | 0 | 10 |
CDAE
| null |
CC[C@H](N)[C@@](C)(C(=O)O)N(C)C1CC(C(F)(F)F)C1
| true |
CCC(C)C(C)(C(C)C)C(C)C1CC(C(C)(C)C)C1
|
C1CCC1
| 282.306 | 64.6372 | 1.8397 | 3 | 2 |
CCC[C@H](N)[C@@H](CO)N1CCCC(F)(F)C1(C)C
| 2,315,416,690 |
KGKQZJVMYUQQOT-WDEREUQCSA-N
| 264.36 | 1.984 | 0 | 10 |
CDAE
| null |
CCC[C@H](N)[C@@H](CO)N1CCCC(F)(F)C1(C)C
| true |
CCCC(C)C(CC)C1CCCC(C)(C)C1(C)C
|
C1CCNCC1
| 264.36 | 68.7232 | 1.9844 | 3 | 2 |
NC1(Cc2csc3cncn23)CC2(CCOC2)C1
| 2,034,508,520 |
PHCXZQDHONTXHJ-UHFFFAOYSA-N
| 263.366 | 1.836 | 0 | 10 |
CDAE
| null |
NC1(Cc2csc3cncn23)CC2(CCOC2)C1
| true |
CC1(CC2CCC3CCCC32)CC2(CCCC2)C1
|
c1sc2cncn2c1CC1CC2(CCOC2)C1
| 263.366 | 70.7944 | 1.8363 | 5 | 1 |
CC/C(C)=C/C(=O)N[C@@H](C)CN(C)C(=O)c1nonc1C
| 1,680,047,549 |
XKZSECOVLRYNRB-PCYYEKQGSA-N
| 294.355 | 1.311 | 0 | 10 |
CDAE
| null |
CC/C(C)=C/C(=O)N[C@@H](C)CN(C)C(=O)c1nonc1C
| true |
CCC(C)CC(C)CC(C)CC(C)C(C)C1CCCC1C
|
c1cnon1
| 294.355 | 77.6482 | 1.31102 | 5 | 1 |
Cc1nccc(-n2nc(C(N)=O)c3c2CC[C@H]3C)c1F
| 2,080,699,845 |
IEQVNROQAPUVPH-SSDOTTSWSA-N
| 274.299 | 1.863 | 0 | 10 |
CDAE
| null |
Cc1nccc(-n2nc(C(N)=O)c3c2CC[C@H]3C)c1F
| true |
CC(C)C1CC(C2CCCC(C)C2C)C2CCC(C)C12
|
c1cc(-n2ncc3c2CCC3)ccn1
| 274.299 | 71.3079 | 1.86342 | 4 | 1 |
CCN[C@H](C)c1ccc(N2CCC[C@H](O)C2(C)C)nn1
| 2,196,916,693 |
KOAWCRBKHHAZAH-YPMHNXCESA-N
| 278.4 | 1.887 | 0 | 10 |
CDAE
| null |
CCN[C@H](C)c1ccc(N2CCC[C@H](O)C2(C)C)nn1
| true |
CCCC(C)C1CCC(C2CCCC(C)C2(C)C)CC1
|
c1cnnc(N2CCCCC2)c1
| 278.4 | 80.7895 | 1.8868 | 5 | 2 |
COC1(CN(C)C[C@H]2C[C@@H](F)CCC2=O)CCOCC1
| 2,287,498,653 |
ACOCXQFLCFEQOP-OLZOCXBDSA-N
| 287.375 | 1.821 | 0 | 10 |
CDAE
| null |
COC1(CN(C)C[C@H]2C[C@@H](F)CCC2=O)CCOCC1
| true |
CCC1(CC(C)CC2CC(C)CCC2C)CCCCC1
|
O=C1CCCCC1CNCC1CCOCC1
| 287.375 | 74.534 | 1.8211 | 4 | 0 |
CN(C[C@@H](N)c1cnn(C)c1)C[C@H]1C2C[C@@H]3C1[C@@H]3C2
| 2,134,500,609 |
GXIHZPKAJIFCEF-RSDNSMITSA-N
| 260.385 | 1.254 | 0 | 10 |
CDAE
| null |
CN(C[C@H]1C2C[C@@H]3C1[C@@H]3C2)C[C@@H](N)c1cnn(C)c1
| false |
CC1CCC(C(C)CC(C)CC2C3CC4C(C3)C24)C1
|
c1n[nH]cc1CCNCC1C2CC3C(C2)C13
| 260.385 | 74.3174 | 1.2537 | 4 | 1 |
CCO[C@@H]1COCC[C@]1(O)CCc1ccns1
| 719,804,624 |
ZDYBHWPWJHICQI-VXGBXAGGSA-N
| 257.355 | 1.632 | 0 | 10 |
CDAE
| null |
CCO[C@@H]1COCC[C@]1(O)CCc1ccns1
| true |
CCCC1CCCCC1(C)CCC1CCCC1
|
c1cc(CCC2CCOCC2)sn1
| 257.355 | 66.2348 | 1.6322 | 5 | 1 |
CN(C[C@H]1[C@H]2OCC[C@H]12)C(=O)C[C@@H]1CCC[C@H](N)C1
| 2,330,710,256 |
UPHFXQNROQEHOE-OKWIKPQFSA-N
| 266.385 | 1.387 | 0 | 10 |
CDAE
| null |
CN(C[C@@H]1[C@H]2CCO[C@@H]21)C(=O)C[C@@H]1CCC[C@H](N)C1
| false |
CC1CCCC(CC(C)C(C)CC2C3CCCC32)C1
|
O=C(CC1CCCCC1)NCC1C2CCOC21
| 266.385 | 73.5244 | 1.3873 | 3 | 1 |
CC(C)[C@@H](CN(C)C)NC(=O)C[C@@](C)(N)C(F)F
| 1,972,950,359 |
UQIPUEKJQGCEMN-BXKDBHETSA-N
| 265.348 | 1.061 | 0 | 10 |
CDAE
| null |
CC(C)[C@@H](CN(C)C)NC(=O)C[C@@](C)(N)C(F)F
| true |
CC(C)CC(CC(C)CC(C)(C)C(C)C)C(C)C
| 265.348 | 68.5361 | 1.0614 | 3 | 2 |
|
CC[C@H](CCN)C(=O)N[C@@H](C[S@@](C)=O)C(C)(C)C
| 2,040,824,678 |
ZMWDSRGKZMNXMP-LIBAHTEVSA-N
| 276.446 | 1.271 | 0 | 10 |
CDAE
| null |
CC[C@H](CCN)C(=O)N[C@@H](C[S@@](C)=O)C(C)(C)C
| true |
CCCC(CC)C(C)CC(CC(C)C)C(C)(C)C
| 276.446 | 77.7715 | 1.2708 | 3 | 2 |
|
Cn1cc(CNC(=O)C[C@]23CCCC[C@@H]2C3(F)F)nn1
| 613,416,829 |
ZDZKVYXZOVLFCN-CMPLNLGQSA-N
| 284.31 | 1.647 | 0 | 10 |
CDAE
| null |
Cn1cc(CNC(=O)C[C@]23CCCC[C@@H]2C3(F)F)nn1
| true |
CC1CCC(CCC(C)CC23CCCCC2C3(C)C)C1
|
O=C(CC12CCCCC1C2)NCc1c[nH]nn1
| 284.31 | 66.8047 | 1.6469 | 4 | 1 |
CCN(C)C[C@H]1CCN(C[C@H](C(=N)N)C(C)(C)C)C1
| 2,113,892,242 |
WITJBSFTAHTVQR-CHWSQXEVSA-N
| 268.449 | 1.858 | 0 | 10 |
CDAE
| null |
CCN(C)C[C@H]1CCN(C[C@H](C(=N)N)C(C)(C)C)C1
| true |
CCC(C)CC1CCC(CC(C(C)C)C(C)(C)C)C1
|
C1CCNC1
| 268.449 | 82.5771 | 1.85827 | 3 | 2 |
CN[C@@H]1CC[C@@H]1NC(=O)c1ccc(F)c(OC)c1
| 2,053,081,488 |
PIDUUXUIGFNRSD-MNOVXSKESA-N
| 252.289 | 1.315 | 0 | 10 |
CDAE
| null |
CN[C@@H]1CC[C@@H]1NC(=O)c1ccc(F)c(OC)c1
| true |
CCC1CC(C(C)CC2CCC2CC)CCC1C
|
O=C(NC1CCC1)c1ccccc1
| 252.289 | 66.2879 | 1.3145 | 3 | 2 |
CCc1ccc(CN(C)[C@@H]2CN(C(C)C)C[C@H]2O)o1
| 2,228,026,595 |
OKCKISSBBGEKRB-HUUCEWRRSA-N
| 266.385 | 1.727 | 0 | 10 |
CDAE
| null |
CCc1ccc(CN(C)[C@@H]2CN(C(C)C)C[C@H]2O)o1
| true |
CCC1CCC(CC(C)C2CC(C(C)C)CC2C)C1
|
c1coc(CNC2CCNC2)c1
| 266.385 | 76.0568 | 1.7273 | 4 | 1 |
CC(C)(CCN)NS(=O)(=O)C1CC(C(F)F)C1
| 1,912,700,769 |
BXYLOTHQLKVMHY-UHFFFAOYSA-N
| 270.345 | 1.077 | 0 | 10 |
CDAE
| null |
CC(C)(CCN)NS(=O)(=O)C1CC(C(F)F)C1
| true |
CCCC(C)(C)CC(C)(C)C1CC(C(C)C)C1
|
C1CCC1
| 270.345 | 62.3219 | 1.0769 | 3 | 2 |
CC(C)Oc1cnc(C(=O)[C@@H]2CC=C[C@H](N)C2)nc1
| 2,109,368,593 |
XDORQZBZGODCBR-MNOVXSKESA-N
| 261.325 | 1.74 | 0 | 10 |
CDAE
| null |
CC(C)Oc1cnc(C(=O)[C@@H]2CC=C[C@H](N)C2)nc1
| true |
CC(C)CC1CCC(C(C)C2CCCC(C)C2)CC1
|
O=C(c1ncccn1)C1CC=CCC1
| 261.325 | 71.9659 | 1.74 | 5 | 1 |
C[C@@H]1CNC[C@]1(C)CN1C[C@@H]2CN(C)C[C@]2(C)C1
| 702,579,730 |
AEQKOTMWZNQQJC-LXTVHRRPSA-N
| 251.418 | 1.116 | 0 | 10 |
CDAE
| null |
C[C@@H]1CNC[C@]1(C)CN1C[C@@H]2CN(C)C[C@]2(C)C1
| true |
CC1CC2CC(CC3(C)CCCC3C)CC2(C)C1
|
C1CC(CN2CC3CNCC3C2)CN1
| 251.418 | 75.6747 | 1.1155 | 3 | 1 |
CO[C@@H]1CN(C[C@H]2CCC2(F)F)[C@](C)(C(=O)O)C1
| 2,313,799,391 |
BDDWJKXHFUHPGA-YWVKMMECSA-N
| 263.284 | 1.596 | 0 | 10 |
CDAE
| null |
CO[C@@H]1CN(C[C@H]2CCC2(F)F)[C@](C)(C(=O)O)C1
| true |
CCC1CC(CC2CCC2(C)C)C(C)(C(C)C)C1
|
C1CC(CN2CCCC2)C1
| 263.284 | 60.6988 | 1.5957 | 3 | 1 |
COc1ncc(F)cc1[C@@H](O)[C@@H](CCN)C(C)C
| 2,263,543,492 |
WAWOYLBJYJFODD-JQWIXIFHSA-N
| 256.321 | 1.884 | 0 | 10 |
CDAE
| null |
COc1ncc(F)cc1[C@@H](O)[C@@H](CCN)C(C)C
| true |
CCCC(C(C)C)C(C)C1CC(C)CCC1CC
|
c1ccncc1
| 256.321 | 67.7062 | 1.8837 | 4 | 2 |
c1ccc(-n2nnnc2CN2C[C@@H]3CCC[C@@H]32)cc1
| 435,189,436 |
UPYIGNKGTPLCME-AAEUAGOBSA-N
| 255.325 | 1.647 | 0 | 10 |
CDAE
| null |
c1ccc(-n2nnnc2CN2C[C@@H]3CCC[C@@H]32)cc1
| true |
C1CCC(C2CCCC2CC2CC3CCCC32)CC1
|
c1ccc(-n2nnnc2CN2CC3CCCC32)cc1
| 255.325 | 70.693 | 1.6466 | 5 | 0 |
CC(C)[C@@H]1C[C@](O[C@H]2COC[C@@H]2C)(C(=O)O)CCO1
| 2,088,764,835 |
KTBCZBQZAMYBBN-MNXVOIDGSA-N
| 272.341 | 1.696 | 0 | 10 |
CDAE
| null |
CC(C)[C@@H]1C[C@](O[C@H]2COC[C@@H]2C)(C(=O)O)CCO1
| true |
CC(C)C1CCCC(CC2CCCC2C)(C(C)C)C1
|
C1CC(OC2CCOC2)CCO1
| 272.341 | 69.0348 | 1.6963 | 4 | 1 |
C[C@@H]1C[C@@H](C(=O)NCc2coc(C(C)(C)C)n2)CCN1
| 2,160,566,923 |
RAZNMWGDMGSHBK-MNOVXSKESA-N
| 279.384 | 1.976 | 0 | 10 |
CDAE
| null |
C[C@@H]1C[C@@H](C(=O)NCc2coc(C(C)(C)C)n2)CCN1
| true |
CC1CCCC(C(C)CCC2CCC(C(C)(C)C)C2)C1
|
O=C(NCc1cocn1)C1CCNCC1
| 279.384 | 77.2384 | 1.9764 | 4 | 2 |
Cc1c(N)cccc1S(=O)(=O)N(CCF)CCF
| 2,317,580,380 |
DVVRBXPMDPBWQO-UHFFFAOYSA-N
| 278.324 | 1.507 | 0 | 10 |
CDAE
| null |
Cc1c(N)cccc1S(=O)(=O)N(CCF)CCF
| true |
CCCC(CCC)C(C)(C)C1CCCC(C)C1C
|
c1ccccc1
| 278.324 | 66.3002 | 1.50692 | 3 | 1 |
CC(C)(C)C(=O)NC[C@H]1CC[C@@H](N[C@H]2CCCNC2=O)C1
| 1,375,579,502 |
QQGGVEQDSNISJU-XQQFMLRXSA-N
| 295.427 | 1.186 | 0 | 10 |
CDAE
| null |
CC(C)(C)C(=O)NC[C@H]1CC[C@@H](N[C@H]2CCCNC2=O)C1
| true |
CC1CCCCC1CC1CCC(CCC(C)C(C)(C)C)C1
|
O=C1NCCCC1NC1CCCC1
| 295.427 | 82.7611 | 1.1856 | 3 | 3 |
Cn1ncc(Cl)c1[C@H](NN)c1nccn1C(F)F
| 2,254,093,532 |
RRTYTUBEFROYPF-LURJTMIESA-N
| 276.678 | 1.218 | 0 | 10 |
CDAE
| null |
Cn1ncc(Cl)c1[C@H](NN)c1nccn1C(F)F
| true |
CCC(C1CCCC1C(C)C)C1C(C)CCC1C
|
c1cc(Cc2ncc[nH]2)[nH]n1
| 276.678 | 60.8641 | 1.2178 | 6 | 2 |
NC[C@@H](C(=O)N[C@@H]1CCCN(C2CCC2)C1)C1CCC1
| 2,173,055,430 |
USKCWRIYUPREKV-UKRRQHHQSA-N
| 279.428 | 1.495 | 0 | 10 |
CDAE
| null |
NC[C@@H](C(=O)N[C@@H]1CCCN(C2CCC2)C1)C1CCC1
| true |
CCC(C(C)CC1CCCC(C2CCC2)C1)C1CCC1
|
O=C(CC1CCC1)NC1CCCN(C2CCC2)C1
| 279.428 | 80.2621 | 1.4945 | 3 | 2 |
C[C@@H](CC(=O)NCCNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1
| 1,757,978,561 |
VMCPNSIVOIDIAP-LSJOCFKGSA-N
| 288.338 | 1.556 | 0 | 10 |
CDAE
| null |
C[C@@H](CC(=O)NCCNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1
| true |
CC(CCCCC(C)C1CC1C(C)C)CC(C)C1CC1
|
O=C(CCC1CC1)NCCNC(=O)C1CC1
| 288.338 | 70.1254 | 1.5562 | 2 | 2 |
COC(=O)c1cccc(OCCCC2(N)CC2)c1N
| 1,905,622,425 |
ZGHZIUMGMZXRGX-UHFFFAOYSA-N
| 264.325 | 1.706 | 0 | 10 |
CDAE
| null |
COC(=O)c1cccc(OCCCC2(N)CC2)c1N
| true |
CCC(C)C1CCCC(CCCCC2(C)CC2)C1C
|
c1ccc(OCCCC2CC2)cc1
| 264.325 | 73.0753 | 1.7057 | 5 | 2 |
O[C@H]1CC[C@H](CNC(=S)NCc2ccccc2)C1
| 788,682,231 |
UWNMIEZDCBMOMB-STQMWFEESA-N
| 264.394 | 1.812 | 0 | 10 |
CDAE
| null |
O[C@H]1CC[C@H](CNC(=S)NCc2ccccc2)C1
| true |
CC(CCC1CCCCC1)CCC1CCC(C)C1
|
S=C(NCc1ccccc1)NCC1CCCC1
| 264.394 | 77.2302 | 1.8117 | 2 | 3 |
O=S(=O)(NCCN[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31)C1CC1
| 1,893,491,842 |
AJEQENGCJSQOSY-GOCOPAARSA-N
| 284.425 | 1.092 | 0 | 10 |
CDAE
| null |
O=S(=O)(NCCN[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31)C1CC1
| true |
CC(C)(CCCCC1C2CCC3C(C2)CC13)C1CC1
|
O=S(=O)(NCCNC1C2CCC3C(C2)CC31)C1CC1
| 284.425 | 74.1632 | 1.0924 | 3 | 2 |
CCN(CCCOCc1ccccc1)C(=O)c1nc[nH]n1
| 1,932,697,120 |
XPXKSMDHDGQKIE-UHFFFAOYSA-N
| 288.351 | 1.874 | 0 | 10 |
CDAE
| null |
CCN(CCCOCc1ccccc1)C(=O)c1nc[nH]n1
| true |
CCC(CCCCCC1CCCCC1)C(C)C1CCCC1
|
O=C(NCCCOCc1ccccc1)c1nc[nH]n1
| 288.351 | 78.6752 | 1.8737 | 4 | 1 |
CCN(CCOC)C[C@]1(N)[C@@H]2CCO[C@H]2C1(C)C
| 253,244,850 |
QDWRDEZSJWGXJH-BZPMIXESSA-N
| 256.39 | 1.097 | 0 | 10 |
CDAE
| null |
CCN(CCOC)C[C@]1(N)[C@@H]2CCO[C@H]2C1(C)C
| true |
CCCCC(CC)CC1(C)C2CCCC2C1(C)C
|
C1CC2CCC2O1
| 256.39 | 72.5364 | 1.0971 | 4 | 1 |
COc1cccc(OCC[C@@H](O)CNC2CC2)c1C
| 2,335,257,989 |
CGIHVMXCYKIGND-CYBMUJFWSA-N
| 265.353 | 1.885 | 0 | 10 |
CDAE
| null |
COc1cccc(OCC[C@@H](O)CNC2CC2)c1C
| true |
CCC1CCCC(CCCC(C)CCC2CC2)C1C
|
c1ccc(OCCCCNC2CC2)cc1
| 265.353 | 74.8745 | 1.88542 | 4 | 2 |
CC[C@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)c1cccs1
| 2,350,594,061 |
FGGYUHZRZVCXBS-ZWNOBZJWSA-N
| 284.381 | 1.538 | 0 | 10 |
CDAE
| null |
CC[C@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)c1cccs1
| true |
CCC(CC(C(C)C)C(C)C)(C(C)C)C1CCCC1
|
c1ccsc1
| 284.381 | 74.8799 | 1.5375 | 4 | 3 |
CCSCCN[C@@]1(C(=O)O)C[C@H]2CC[C@@H](N2)[C@H]1C
| 2,323,043,816 |
YDWXZQGBLDBDTQ-UZWSLXQKSA-N
| 272.414 | 1.313 | 0 | 10 |
CDAE
| null |
CCSCCN[C@@]1(C(=O)O)C[C@H]2CC[C@@H](N2)[C@H]1C
| true |
CCCCCCC1(C(C)C)CC2CCC(C2)C1C
|
C1CC2CCC(C1)N2
| 272.414 | 75.0952 | 1.3129 | 4 | 3 |
Cc1cscc1[C@H](O)[C@@H](N)c1cncc2ncnn12
| 2,100,978,941 |
FDNXAUIQJRQHQY-RYUDHWBXSA-N
| 275.337 | 1.228 | 0 | 10 |
CDAE
| null |
Cc1cscc1[C@H](O)[C@@H](N)c1cncc2ncnn12
| true |
CC1CCCC1C(C)C(C)C1CCCC2CCCC21
|
c1nc2cncc(CCc3ccsc3)n2n1
| 275.337 | 71.7262 | 1.22762 | 7 | 2 |
N[C@H]1CCCCC[C@@]1(NCCc1ccns1)C(=O)O
| 2,348,452,734 |
CVYYDQIFJOHJAL-AAEUAGOBSA-N
| 283.397 | 1.39 | 0 | 10 |
CDAE
| null |
N[C@H]1CCCCC[C@@]1(NCCc1ccns1)C(=O)O
| true |
CC(C)C1(CCCC2CCCC2)CCCCCC1C
|
c1cc(CCNC2CCCCCC2)sn1
| 283.397 | 75.2479 | 1.39 | 5 | 3 |
CC(C)(C)n1ccnc1CNC[C@@H]1CCC[C@H]1N
| 2,296,909,758 |
UZAZSFCHYHKCSJ-NWDGAFQWSA-N
| 250.39 | 1.855 | 0 | 10 |
CDAE
| null |
CC(C)(C)n1ccnc1CNC[C@@H]1CCC[C@H]1N
| true |
CC1CCCC1CCCC1CCCC1C(C)(C)C
|
c1c[nH]c(CNCC2CCCC2)n1
| 250.39 | 74.2461 | 1.8551 | 4 | 2 |
CCc1ncc(CN[C@@H]2[C@H]3COC[C@@H]2C[C@@H](N)C3)o1
| 825,103,906 |
YUCDQJLPKDUZQG-XXNDTKQSSA-N
| 265.357 | 1.079 | 0 | 10 |
CDAE
| null |
CCc1ncc(CN[C@H]2[C@@H]3COC[C@H]2C[C@H](N)C3)o1
| false |
CCC1CCC(CCC2C3CCCC2CC(C)C3)C1
|
c1ncc(CNC2C3CCCC2COC3)o1
| 265.357 | 71.5171 | 1.0789 | 5 | 2 |
C[C@H](N[C@@H]1[C@H]2CC[C@@H]1C[C@H](N)C2)[C@H]1CCC[C@H]1O
| 2,258,032,327 |
VKYDYUAPTZLVCK-PHVIDMSXSA-N
| 252.402 | 1.641 | 0 | 10 |
CDAE
| null |
C[C@H](N[C@H]1[C@@H]2CC[C@H]1C[C@@H](N)C2)[C@H]1CCC[C@H]1O
| false |
CC1CC2CCC(C1)C2CC(C)C1CCCC1C
|
C1CCC(CNC2C3CCCC2CC3)C1
| 252.402 | 73.1569 | 1.6414 | 3 | 3 |
CCCc1c([C@H](N)c2ccnc(OC)c2F)nnn1C
| 1,923,635,742 |
SEAYQTFTCFNSFR-LLVKDONJSA-N
| 279.319 | 1.358 | 0 | 10 |
CDAE
| null |
CCCc1c([C@H](N)c2ccnc(OC)c2F)nnn1C
| true |
CCCC1C(C)CCC1C(C)C1CCCC(CC)C1C
|
c1cc(Cc2c[nH]nn2)ccn1
| 279.319 | 71.7754 | 1.3584 | 6 | 1 |
C[C@@H](NC(=O)N1C[C@H]2C[C@@]2(C(=O)O)C1)c1ccoc1
| 1,901,930,212 |
WESQYFRVZBCYTL-ZDSQKVDBSA-N
| 264.281 | 1.457 | 0 | 10 |
CDAE
| null |
C[C@@H](NC(=O)N1C[C@H]2C[C@@]2(C(=O)O)C1)c1ccoc1
| true |
CC(CC(C)C1CC2CC2(C(C)C)C1)C1CCCC1
|
O=C(NCc1ccoc1)N1CC2CC2C1
| 264.281 | 65.4035 | 1.4567 | 3 | 2 |
CN(C(=O)N1CC[C@@H]2[C@H](C1)[C@H]2C(=O)O)c1ccccc1
| 721,692,619 |
SVUBWNOWNHDNOO-AGIUHOORSA-N
| 274.32 | 1.895 | 0 | 10 |
CDAE
| null |
CN(C(=O)N1CC[C@@H]2[C@H](C1)[C@H]2C(=O)O)c1ccccc1
| true |
CC(C)C1C2CCC(C(C)C(C)C3CCCCC3)CC21
|
O=C(Nc1ccccc1)N1CCC2CC2C1
| 274.32 | 74.5368 | 1.8953 | 2 | 1 |
C[C@H]1Cc2c(nnn2C[C@H]2CCO[C@H]2C)[C@@H](C)N1
| 2,309,968,418 |
YLFBXYYEQLRXEZ-ZRUFSTJUSA-N
| 250.346 | 1.298 | 0 | 10 |
CDAE
| null |
C[C@@H]1OCC[C@@H]1Cn1nnc2c1C[C@H](C)N[C@@H]2C
| false |
CC1CC(C)C2CCC(CC3CCCC3C)C2C1
|
C1Cc2c(nnn2CC2CCOC2)CN1
| 250.346 | 68.2597 | 1.2983 | 5 | 1 |
CC(C)OCCN1C(=O)C(C)(C)NC(=O)[C@@H]1C(C)(C)C
| 85,719,969 |
SSWSINCCWGOMNI-LLVKDONJSA-N
| 284.4 | 1.563 | 0 | 10 |
CDAE
| null |
CC(C)OCCN1C(=O)C(C)(C)NC(=O)[C@@H]1C(C)(C)C
| true |
CC(C)CCCC1C(C(C)(C)C)C(C)CC(C)(C)C1C
|
O=C1CNC(=O)CN1
| 284.4 | 78.2657 | 1.5631 | 3 | 1 |
C[C@H]1[C@H](C)CC[C@H](CN)N1C(=O)[C@@]12CCOC[C@@H]1C2
| 2,332,310,082 |
AKSFUGJWXHSGEC-NLRWUALESA-N
| 266.385 | 1.387 | 0 | 10 |
CDAE
| null |
C[C@@H]1CC[C@H](CN)N(C(=O)[C@@]23CCOC[C@@H]2C3)[C@H]1C
| false |
CCC1CCC(C)C(C)C1C(C)C12CCCCC1C2
|
O=C(N1CCCCC1)C12CCOCC1C2
| 266.385 | 73.5244 | 1.3873 | 3 | 1 |
CC(C)=CC(=O)NC1CN(C(=O)c2cncc3[nH]ccc23)C1
| 1,296,995,372 |
AUSLHAFPVLICNK-UHFFFAOYSA-N
| 298.346 | 1.47 | 0 | 10 |
CDAE
| null |
CC(C)=CC(=O)NC1CN(C(=O)c2cncc3[nH]ccc23)C1
| true |
CC(C)CC(C)CC1CC(C(C)C2CCCC3CCCC32)C1
|
O=C(c1cncc2[nH]ccc12)N1CCC1
| 298.346 | 83.3589 | 1.4697 | 3 | 2 |
CC(C)N[C@@](CN(C)CC1COC1)(C(=O)O)C(C)C
| 2,269,818,495 |
WVUNGNPCXSRKLJ-CQSZACIVSA-N
| 272.389 | 1.042 | 0 | 10 |
CDAE
| null |
CC(C)N[C@@](CN(C)CC1COC1)(C(=O)O)C(C)C
| true |
CC(C)CC(CC(C)CC1CCC1)(C(C)C)C(C)C
|
C1COC1
| 272.389 | 75.2825 | 1.042 | 4 | 2 |
COCC1=CCN(C(=O)c2nc(C(C)(C)C)n[nH]2)CC1
| 122,388,477 |
ZNZKCGFAJVZRNE-UHFFFAOYSA-N
| 278.356 | 1.521 | 0 | 10 |
CDAE
| null |
COCC1=CCN(C(=O)c2nc(C(C)(C)C)n[nH]2)CC1
| true |
CCCC1CCC(C(C)C2CCC(C(C)(C)C)C2)CC1
|
O=C(c1ncn[nH]1)N1CC=CCC1
| 278.356 | 75.5622 | 1.5209 | 4 | 1 |
COc1nn(C)cc1CN1CC[C@@H]2CC[C@@H](O)C[C@H]2C1
| 2,204,109,685 |
HUPGKWLXTXGNPT-SGMGOOAPSA-N
| 279.384 | 1.412 | 0 | 10 |
CDAE
| null |
COc1nn(C)cc1CN1CC[C@@H]2CC[C@@H](O)C[C@H]2C1
| true |
CCC1CC(C)CC1CC1CCC2CCC(C)CC2C1
|
c1n[nH]cc1CN1CCC2CCCCC2C1
| 279.384 | 76.4918 | 1.4116 | 5 | 1 |
C[C@H]1C[C@H](N(C)C(=O)N[C@@H]2CC[C@H]2C(=O)O)C[C@@H](C)O1
| 2,205,814,680 |
JJUONCNJZLYYHR-IYKVGLELSA-N
| 284.356 | 1.447 | 0 | 10 |
CDAE
| null |
C[C@@H]1C[C@@H](N(C)C(=O)N[C@@H]2CC[C@H]2C(=O)O)C[C@H](C)O1
| false |
CC1CC(C)CC(C(C)C(C)CC2CCC2C(C)C)C1
|
O=C(NC1CCC1)NC1CCOCC1
| 284.356 | 73.4735 | 1.447 | 3 | 2 |
CCN[C@](COC[C@@H]1CC12CCC2)(C(N)=O)C1CC1
| 2,341,398,174 |
QOGXFAQCNKGVNK-WFASDCNBSA-N
| 266.385 | 1.437 | 0 | 10 |
CDAE
| null |
CCN[C@](COC[C@@H]1CC12CCC2)(C(N)=O)C1CC1
| true |
CCCC(CCCC1CC12CCC2)(C(C)C)C1CC1
|
C1CC2(C1)CC2COCCC1CC1
| 266.385 | 73.5361 | 1.4368 | 3 | 2 |
C[C@H](C[C@H](O)c1ccco1)NC(=O)N[C@H]1CCCOC1
| 247,701,954 |
UUKLZADGSHIXID-WOPDTQHZSA-N
| 282.34 | 1.57 | 0 | 10 |
CDAE
| null |
C[C@H](C[C@H](O)c1ccco1)NC(=O)N[C@H]1CCCOC1
| true |
CC(CC(C)CC(C)C1CCCC1)CC1CCCCC1
|
O=C(NCCCc1ccco1)NC1CCCOC1
| 282.34 | 73.2552 | 1.5698 | 4 | 3 |
COCCCNC(=O)CN1CC[C@H]2C(F)(F)[C@@]2(C)C1
| 1,883,612,555 |
YJSMFMVNGSFZEJ-PWSUYJOCSA-N
| 276.327 | 1.116 | 0 | 10 |
CDAE
| null |
COCCCNC(=O)CN1CC[C@H]2C(F)(F)[C@@]2(C)C1
| true |
CCCCCCC(C)CC1CCC2C(C)(C)C2(C)C1
|
C1CC2CC2CN1
| 276.327 | 67.1037 | 1.1162 | 3 | 1 |
N[C@H](CC12COCC(C1)C2)[C@]1(O)COC[C@@H]1CC1CC1
| 2,236,331,293 |
HXNPXRQCWLLIEW-BJWPUDQFSA-N
| 281.396 | 1.308 | 0 | 10 |
CDAE
| null |
N[C@H](CC12COCC(C1)C2)[C@]1(O)COC[C@@H]1CC1CC1
| true |
CC(CC12CCCC(C1)C2)C1(C)CCCC1CC1CC1
|
C1CC1CC1COCC1CCC12COCC(C1)C2
| 281.396 | 75.1682 | 1.308 | 4 | 2 |
NCCc1ccccc1-c1nc2cnc(O)[nH]c-2n1
| 2,097,518,306 |
FCEAOVKEWRRVLX-UHFFFAOYSA-N
| 255.281 | 1.178 | 0 | 10 |
CDAE
| null |
NCCc1ccccc1-c1nc2cnc(O)[nH]c-2n1
| true |
CCCC1CCCCC1C1CC2CCC(C)CC2C1
|
c1ccc(-c2nc3cnc[nH]c-3n2)cc1
| 255.281 | 70.6589 | 1.1783 | 5 | 3 |
CC(C(=O)NCC1(O)CN(CC2CCC2)C1)=C1CCCC1
| 1,733,498,078 |
CTYIEQWSCGNVRZ-UHFFFAOYSA-N
| 292.423 | 1.84 | 0 | 10 |
CDAE
| null |
CC(C(=O)NCC1(O)CN(CC2CCC2)C1)=C1CCCC1
| true |
CC(CCC1(C)CC(CC2CCC2)C1)C(C)C1CCCC1
|
O=C(C=C1CCCC1)NCC1CN(CC2CCC2)C1
| 292.423 | 82.9085 | 1.8399 | 3 | 2 |
CN[C@H](C(C)C)[C@@H](O)c1cc(N2CCCC2)ncn1
| 2,118,401,135 |
QPINUPPNDXBKMU-KGLIPLIRSA-N
| 264.373 | 1.354 | 0 | 10 |
CDAE
| null |
CN[C@H](C(C)C)[C@@H](O)c1cc(N2CCCC2)ncn1
| true |
CCC(C(C)C)C(C)C1CCCC(C2CCCC2)C1
|
c1cc(N2CCCC2)ncn1
| 264.373 | 76.1245 | 1.3542 | 5 | 2 |
CCCN[C@H](c1cn(CC)nn1)[C@]1(O)CCS[C@@H](C)C1
| 2,151,669,691 |
XKHZGTQTZKFHBL-YUTCNCBUSA-N
| 298.456 | 1.985 | 0 | 10 |
CDAE
| null |
CCCN[C@H](c1cn(CC)nn1)[C@]1(O)CCS[C@@H](C)C1
| true |
CCCCC(C1CCC(CC)C1)C1(C)CCCC(C)C1
|
c1[nH]nnc1CC1CCSCC1
| 298.456 | 82.8345 | 1.9853 | 6 | 2 |
CN[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CC[C@@H]3C[C@H]32)C[C@H]1C
| 2,040,233,152 |
VHRXJCCCYAKDPI-KLVXDSBYSA-N
| 250.386 | 1.877 | 0 | 10 |
CDAE
| null |
CN[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CC[C@@H]3C[C@H]32)C[C@H]1C
| true |
CCC1CC(C)C(C(C)C2CCC3CC32)CC1C
|
O=C(C1CCC2CC21)N1CCCCC1
| 250.386 | 72.1247 | 1.8774 | 2 | 1 |
Cc1cnc([C@H](N)[C@H](O)[C@H]2[C@H]3CCCC[C@H]32)c(C)n1
| 2,336,127,286 |
PZRYDGRQRYHJKB-WHRXGGIHSA-N
| 261.369 | 1.89 | 0 | 10 |
CDAE
| null |
Cc1cnc([C@H](N)[C@H](O)[C@@H]2[C@@H]3CCCC[C@@H]32)c(C)n1
| false |
CC1CCC(C(C)C(C)C2C3CCCCC32)C(C)C1
|
c1cnc(CCC2C3CCCCC32)cn1
| 261.369 | 73.3792 | 1.89034 | 4 | 2 |
Cc1nc([C@]2(OCC(=O)O)CCNCC[C@H]2C)cn1C
| 2,291,628,957 |
RTXFCYCEXMYYKM-YGRLFVJLSA-N
| 281.356 | 1.045 | 0 | 10 |
CDAE
| null |
Cc1nc([C@]2(OCC(=O)O)CCNCC[C@H]2C)cn1C
| true |
CC(C)CCC1(C2CC(C)C(C)C2)CCCCCC1C
|
c1nc(C2CCCNCC2)c[nH]1
| 281.356 | 74.4785 | 1.04452 | 5 | 2 |
NN[C@@H](c1cnn2c1CCCC2)[C@@H]1O[C@H]2CC[C@H]1C2
| 2,352,557,304 |
RNCGXCGSGQBDDD-TXFQPVFDSA-N
| 262.357 | 1.291 | 0 | 10 |
CDAE
| null |
NN[C@@H](c1cnn2c1CCCC2)[C@@H]1O[C@H]2CC[C@H]1C2
| true |
CCC(C1CC2CCC1C2)C1CCC2CCCCC21
|
c1nn2c(c1CC1OC3CCC1C3)CCCC2
| 262.357 | 71.2311 | 1.2913 | 5 | 2 |
CC(C)OC[C@H](O)CCC[C@@H]1CCS(=O)(=O)C1
| 1,949,939,434 |
IEAPYEZARRQGRQ-VXGBXAGGSA-N
| 264.387 | 1.377 | 0 | 10 |
CDAE
| null |
CC(C)OC[C@H](O)CCC[C@@H]1CCS(=O)(=O)C1
| true |
CC(C)CCC(C)CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 264.387 | 67.7066 | 1.3773 | 4 | 1 |
N[C@H](C[C@H](O)C1CCS(=O)(=O)CC1)C1CCCC1
| 718,803,089 |
KWXAECSAHOOVKJ-OLZOCXBDSA-N
| 275.414 | 1.08 | 0 | 10 |
CDAE
| null |
N[C@H](C[C@H](O)C1CCS(=O)(=O)CC1)C1CCCC1
| true |
CC(CC(C)C1CCC(C)(C)CC1)C1CCCC1
|
O=S1(=O)CCC(CCCC2CCCC2)CC1
| 275.414 | 71.935 | 1.0797 | 4 | 2 |
Cc1nn[nH]c1CN[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C
| 1,886,793,752 |
GOMFOBBIBZVZRE-MNOVXSKESA-N
| 295.387 | 1.649 | 0 | 10 |
CDAE
| null |
Cc1nn[nH]c1CN[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C
| true |
CC(CC1CCCC1CCC1CCCC1C)CC(C)(C)C
|
c1nn[nH]c1CNC1CCCC1
| 295.387 | 78.7561 | 1.64852 | 5 | 3 |
CCCCC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CC[C@H](CC)O2)C1
| 1,385,983,809 |
WRTPROXVVMWRKV-CRWXNKLISA-N
| 296.411 | 1.898 | 0 | 10 |
CDAE
| null |
CCCCC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CC[C@H](CC)O2)C1
| true |
CCCCC(C)CC1CC(CC(C)C2CCC(CC)C2)C1
|
O=C(NC1CCC1)C1CCCO1
| 296.411 | 80.8064 | 1.8976 | 3 | 2 |
CCC1(N(C)C)CCN(CC[C@H](N)C2CC2)CC1
| 715,212,392 |
FTGGHXDXGKONPH-AWEZNQCLSA-N
| 253.434 | 1.92 | 0 | 10 |
CDAE
| null |
CCC1(N(C)C)CCN(CC[C@H](N)C2CC2)CC1
| true |
CCC1(C(C)C)CCC(CCC(C)C2CC2)CC1
|
C1CCN(CCCC2CC2)CC1
| 253.434 | 77.6994 | 1.92 | 3 | 1 |
CC1(C)C[C@@H](CC(=O)N2CCC[C@@H]2CNC2CC2)CO1
| 2,159,413,811 |
GGFSNHXHOVOBNA-TZMCWYRMSA-N
| 280.412 | 1.935 | 0 | 10 |
CDAE
| null |
CC1(C)C[C@@H](CC(=O)N2CCC[C@@H]2CNC2CC2)CO1
| true |
CC(CC1CCC(C)(C)C1)C1CCCC1CCC1CC1
|
O=C(CC1CCOC1)N1CCCC1CNC1CC1
| 280.412 | 78.5147 | 1.9346 | 3 | 1 |
CO[C@H](C)C(=O)NCC1(NC(=O)[C@H](C)CC(C)(C)C)CC1
| 1,410,678,984 |
GRGOVGRRTLXAES-VXGBXAGGSA-N
| 298.427 | 1.859 | 0 | 10 |
CDAE
| null |
CO[C@H](C)C(=O)NCC1(NC(=O)[C@H](C)CC(C)(C)C)CC1
| true |
CCC(C)C(C)CCC1(CC(C)C(C)CC(C)(C)C)CC1
|
C1CC1
| 298.427 | 82.8244 | 1.8586 | 3 | 2 |
CC(C)(N)c1noc(CO[C@@H]2CCC[C@H]3C[C@H]32)n1
| 2,085,833,258 |
VYSFNYPQAQIMDR-IVZWLZJFSA-N
| 251.33 | 1.969 | 0 | 10 |
CDAE
| null |
CC(C)(N)c1noc(CO[C@@H]2CCC[C@H]3C[C@H]32)n1
| true |
CC(C)(C)C1CCC(CCC2CCCC3CC23)C1
|
c1noc(COC2CCCC3CC32)n1
| 251.33 | 65.5364 | 1.9686 | 5 | 1 |
CNCc1ccc(C(=O)N[C@@H]2CCCCC[C@H]2O)o1
| 724,867,898 |
LRBCLCKDNZVXFE-VXGBXAGGSA-N
| 266.341 | 1.422 | 0 | 10 |
CDAE
| null |
CNCc1ccc(C(=O)N[C@@H]2CCCCC[C@H]2O)o1
| true |
CCCC1CCC(C(C)CC2CCCCCC2C)C1
|
O=C(NC1CCCCCC1)c1ccco1
| 266.341 | 71.8177 | 1.4224 | 4 | 3 |
C[C@@](NCC1(CF)CCC1)(C(=O)O)[C@@H]1CCCN1
| 2,324,729,116 |
UWJAOAYHUWJOPF-JQWIXIFHSA-N
| 258.337 | 1.311 | 0 | 10 |
CDAE
| null |
C[C@@](NCC1(CF)CCC1)(C(=O)O)[C@@H]1CCCN1
| true |
CCC1(CCC(C)(C(C)C)C2CCCC2)CCC1
|
C1CC(CNCC2CCCN2)C1
| 258.337 | 67.3272 | 1.3111 | 3 | 3 |
CC(=O)N[C@H](C)C[C@H](C)NC(=O)Cc1ncccc1F
| 1,428,539,912 |
RTKMZWVWUXVSBZ-ZJUUUORDSA-N
| 281.331 | 1.183 | 0 | 10 |
CDAE
| null |
CC(=O)N[C@H](C)C[C@H](C)NC(=O)Cc1ncccc1F
| true |
CC(C)CC(C)CC(C)CC(C)CC1CCCCC1C
|
c1ccncc1
| 281.331 | 73.3994 | 1.1826 | 3 | 2 |
CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCC(F)(F)C1
| 650,319,220 |
XFVGHYIAOVSDBI-NSHDSACASA-N
| 288.338 | 1.891 | 0 | 10 |
CDAE
| null |
CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCC(F)(F)C1
| true |
CC(C)C(C)C1CCCC1C(C)C1CCCC(C)(C)C1
|
O=C(C1CCCN1)N1CCCCC1
| 288.338 | 70.334 | 1.8911 | 2 | 0 |
O=C1C[C@@H](CO)CN1[C@@H]1CCN(c2ccccc2)C1
| 259,412,724 |
SKWPPWIMTUDQOJ-TZMCWYRMSA-N
| 260.337 | 1.106 | 0 | 10 |
CDAE
| null |
O=C1C[C@@H](CO)CN1[C@@H]1CCN(c2ccccc2)C1
| true |
CCC1CC(C)C(C2CCC(C3CCCCC3)C2)C1
|
O=C1CCCN1C1CCN(c2ccccc2)C1
| 260.337 | 73.9658 | 1.1061 | 3 | 1 |
CC[C@@H]1N[C@@H]([C@H](C)F)C(=O)N1CC[C@@H]1OCC[C@@H]1C
| 2,331,925,365 |
MFEADUAHEPUKRV-NWBUJAPZSA-N
| 272.364 | 1.696 | 0 | 10 |
CDAE
| null |
CC[C@@H]1N[C@@H]([C@H](C)F)C(=O)N1CC[C@@H]1OCC[C@@H]1C
| true |
CCC1CC(C(C)C)C(C)C1CCC1CCCC1C
|
O=C1CNCN1CCC1CCCO1
| 272.364 | 71.4237 | 1.696 | 3 | 1 |
N[C@H]1CN(C(=O)CN2CCCCC2)CC[C@@H]1C(F)(F)F
| 2,148,793,413 |
KORUQDHOPHRYKG-QWRGUYRKSA-N
| 293.333 | 1.21 | 0 | 10 |
CDAE
| null |
N[C@H]1CN(C(=O)CN2CCCCC2)CC[C@@H]1C(F)(F)F
| true |
CC(CC1CCCCC1)C1CCC(C(C)(C)C)C(C)C1
|
O=C(CN1CCCCC1)N1CCCCC1
| 293.333 | 69.0084 | 1.2104 | 3 | 1 |
CO[C@H]1CCNC[C@H]1C(=O)c1ccc2nccn2c1
| 2,127,493,420 |
XPTYMKFYMCLGIA-NEPJUHHUSA-N
| 259.309 | 1.142 | 0 | 10 |
CDAE
| null |
CO[C@H]1CCNC[C@H]1C(=O)c1ccc2nccn2c1
| true |
CCC1CCCCC1C(C)C1CCC2CCCC2C1
|
O=C(c1ccc2nccn2c1)C1CCCNC1
| 259.309 | 71.2962 | 1.1415 | 5 | 1 |
O=C(O[C@H]1CCCNC1)N1[C@H]2CCC[C@H]1COC2
| 2,077,941,820 |
XJHFDFILCYEAOK-SRVKXCTJSA-N
| 254.33 | 1.128 | 0 | 10 |
CDAE
| null |
O=C(O[C@H]1CCCNC1)N1[C@H]2CCC[C@H]1COC2
| true |
CC(CC1CCCCC1)C1C2CCCC1CCC2
|
O=C(OC1CCCNC1)N1C2CCCC1COC2
| 254.33 | 66.4577 | 1.1283 | 4 | 1 |
C[C@@H]1[C@@H]2OCC[C@H]2[C@@]1(CN)N(C)Cc1nccs1
| 2,029,328,050 |
QZJJPTWQCKGBMP-AAXDQBDMSA-N
| 267.398 | 1.327 | 0 | 10 |
CDAE
| null |
C[C@@H]1[C@@H]2OCC[C@H]2[C@@]1(CN)N(C)Cc1nccs1
| true |
CCC1(C(C)CC2CCCC2)C(C)C2CCCC21
|
c1csc(CNC2CC3OCCC23)n1
| 267.398 | 72.3774 | 1.3272 | 5 | 1 |
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