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Internal_ID
stringlengths 4
7
| Vendor_ID
stringlengths 6
16
| SMILES
stringlengths 16
140
| CollectionName
stringclasses 5
values | log_hlm
float64 0.68
3.37
⌀ | log_mdr1_mdck_er
float64 -1.16
2.73
⌀ | log_solubility
float64 -1
2.18
⌀ | log_plasma_protein_binding_human
float64 -1.59
2
⌀ | log_plasma_protein_binding_rat
float64 -1.64
2
⌀ | log_rlm
float64 1.03
3.97
⌀ | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| smiles
stringlengths 16
141
| scaffold
stringlengths 7
135
⌀ | mwt
float64 150
1.1k
| clogp
float64 -1.98
9.01
| tpsa
float64 3.24
259
| is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol3501 | 317499467 | CC[C@@H]1CN(c2ccc(C(=O)Nc3cn4cc(C)nc4cn3)c(F)c2)CCN1 | emolecules | null | 0.379214 | null | null | null | null | SCB-80830955 | FWJHZBXJJJTEFO-CQSZACIVSA-N | CC[C@@H]1CN(c2ccc(C(=O)Nc3cn4cc(C)nc4cn3)c(F)c2)CCN1 | O=C(Nc1cn2ccnc2cn1)c1ccc(N2CCNCC2)cc1 | 382.191738 | 2.61732 | 74.56 | true | false | false |
Mol3502 | 43674580 | C[C@@H](NC(=O)c1cc(Br)c2c(c1)OCCO2)c1cn(-c2ccccc2)nn1 | emolecules | null | 0.541674 | null | null | null | null | SCB-18216866 | YVQLLFLORNUTPM-GFCCVEGCSA-N | C[C@@H](NC(=O)c1cc(Br)c2c(c1)OCCO2)c1cn(-c2ccccc2)nn1 | O=C(NCc1cn(-c2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 428.048403 | 3.292 | 78.27 | true | false | false |
Mol3503 | 318732407 | Cc1cc(C)n2ncc(C(=O)N[C@H]3CC[C@@H](C(C)C)CC3)c2n1 | emolecules | null | -0.110809 | null | null | null | null | SCB-66902356 | QZBBTLFMWDXDPH-GASCZTMLSA-N | Cc1cc(C)n2ncc(C(=O)N[C@H]3CC[C@@H](C(C)C)CC3)c2n1 | O=C(NC1CCCCC1)c1cnn2cccnc12 | 314.210661 | 3.29074 | 59.29 | true | false | false |
Mol3504 | 32176636 | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | emolecules | null | 1.414973 | null | null | null | null | SCB-96688158 | PHXJVRSECIGDHY-UHFFFAOYSA-N | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | O=C(Nc1ccc(CN2CCNCC2)cc1)c1cccc(C#Cc2cnc3cccnn23)c1 | 532.219844 | 4.45602 | 65.77 | true | false | false |
Mol3505 | 31854734 | Cc1cc(C)c(-c2csc(CC(N)=O)n2)cc1C | emolecules | null | -0.080196 | null | null | null | null | SCB-11427780 | GSIBSMJFTKMTCI-UHFFFAOYSA-N | Cc1cc(C)c(-c2csc(CC(N)=O)n2)cc1C | c1ccc(-c2cscn2)cc1 | 260.098334 | 2.76316 | 55.98 | true | false | false |
Mol3506 | 313177939 | COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | emolecules | null | 1.997865 | null | null | null | null | SCB-27408659 | ZDNGJXBUEQNFBQ-XMSQKQJNSA-N | COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | O=S1(=O)c2ccccc2OCCN1Cc1cccc(Cc2ccc3[nH]nnc3c2)c1 | 550.188606 | 3.86372 | 123.85 | true | false | false |
Mol3507 | 316269998 | C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 | emolecules | null | 1.907324 | null | null | null | null | SCB-34592903 | JTJKDYLEMNXXER-UZTOHYMASA-N | C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 | O=C(NC1CCN(CC2=CCCCC2)CC1)C1CCN(Cc2ccccc2)C1 | 555.247554 | 5.3526 | 72.88 | true | false | false |
Mol3508 | 73052466 | CCOC(=O)CCN1CCC=C(Br)C1 | emolecules | null | -0.204265 | null | null | null | null | SCB-51685412 | NFTQMASAJQWELS-UHFFFAOYSA-N | CCOC(=O)CCN1CCC=C(Br)C1 | C1=CCNCC1 | 261.036441 | 1.9241 | 29.54 | true | false | false |
Mol3509 | 300456235 | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | emolecules | null | 2.089905 | null | null | null | null | SCB-94660419 | UBPYILGKFZZVDX-UHFFFAOYSA-N | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc1 | 529.164745 | 5.19038 | 82.88 | true | false | false |
Mol3510 | 30151586 | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | emolecules | null | 2.033424 | null | null | null | null | SCB-69071168 | CUIHSIWYWATEQL-UHFFFAOYSA-N | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | c1ccc(Nc2nccc(Nc3ccc4c[nH]nc4c3)n2)cc1 | 437.163394 | 3.13904 | 119.03 | true | false | false |
Mol3511 | 7338408 | O=C(NNc1ccccc1)c1ccncc1 | emolecules | null | -0.132003 | null | null | null | null | SCB-13068315 | HUDWXDLBWRHCKO-UHFFFAOYSA-N | O=C(NNc1ccccc1)c1ccncc1 | O=C(NNc1ccccc1)c1ccncc1 | 213.090212 | 1.8385 | 54.02 | true | false | false |
Mol3512 | 299988347 | CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | emolecules | null | 2.039605 | null | null | null | null | SCB-27229632 | RDOIQAHITMMDAJ-UHFFFAOYSA-N | CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | c1ccc(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1 | 476.223056 | 5.088 | 43.78 | true | false | false |
Mol3513 | 10645209 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | emolecules | null | 0.94939 | null | null | null | null | SCB-15074708 | HHZIURLSWUIHRB-UHFFFAOYSA-N | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | O=C(Nc1cccc(-n2ccnc2)c1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1 | 529.183793 | 6.35584 | 97.62 | true | false | false |
Mol3514 | 3593846 | COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)c3ccc(Cl)cc3)C1)CC2 | emolecules | null | 1.002638 | null | null | null | null | SCB-72806048 | CRAPRAXQYSTINE-UHFFFAOYSA-N | COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)c3ccc(Cl)cc3)C1)CC2 | O=C(c1ccccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1 | 442.165935 | 3.7943 | 59.08 | true | false | false |
Mol3515 | 258731 | COc1cccc(S(=O)(=O)N2CCOC(c3c(C(N)=O)sc4ncccc34)C2)c1 | emolecules | null | 1.582519 | null | null | null | null | SCB-10833057 | LOHSPGLGTNUGAC-UHFFFAOYSA-N | COc1cccc(S(=O)(=O)N2CCOC(c3c(C(N)=O)sc4ncccc34)C2)c1 | O=S(=O)(c1ccccc1)N1CCOC(c2csc3ncccc23)C1 | 433.076613 | 2.166 | 111.82 | true | false | false |
Mol3516 | 876446 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | emolecules | null | 2.167317 | null | null | null | null | SCB-11499288 | KTUFNOKKBVMGRW-UHFFFAOYSA-N | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CCNCC2)cc1 | 493.259009 | 4.59032 | 86.28 | true | false | false |
Mol3517 | 43258693 | O=C(c1ccc2c(c1)CCCC2)N1CCOCC1c1ccn[nH]1 | emolecules | null | 0.606813 | null | null | null | null | SCB-20432430 | MWGWECLVXUELJX-UHFFFAOYSA-N | O=C(c1ccc2c(c1)CCCC2)N1CCOCC1c1ccn[nH]1 | O=C(c1ccc2c(c1)CCCC2)N1CCOCC1c1ccn[nH]1 | 311.163377 | 2.5022 | 58.22 | true | false | false |
Mol3518 | 27448206 | O=C(Nc1nc2ccccc2[nH]1)c1ccc(-n2cccc2)cc1 | emolecules | null | -0.444495 | null | null | null | null | SCB-97626409 | IURMUCRMBDMVBT-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)c1ccc(-n2cccc2)cc1 | O=C(Nc1nc2ccccc2[nH]1)c1ccc(-n2cccc2)cc1 | 302.116761 | 3.6059 | 62.71 | true | false | false |
Mol3519 | 207150215 | NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1 | emolecules | 0.863799 | null | null | null | null | null | SCB-78239344 | ARJCBSRIPGJMAD-NSHDSACASA-N | NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1 | c1noc(CCCCC2CCCCC2)n1 | 324.179755 | 1.8982 | 131.34 | true | false | false |
Mol3520 | 25037224 | CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1 | emolecules | 0.881385 | null | null | null | null | null | SCB-10464971 | LRFKWQGGENFBFO-IBGZPJMESA-N | CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1 | c1ccccc1 | 387.21746 | 3.3213 | 113.01 | true | false | false |
Mol3521 | 53744885 | Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1 | emolecules | 1.507059 | null | null | null | null | null | SCB-11415362 | RFZQYGBLRIKROZ-PCLIKHOPSA-N | Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1 | C(=N/Nc1cc(N2CCOCC2)n2nc(-c3ccncc3)cc2n1)\c1ccccc1 | 413.196408 | 3.38232 | 79.94 | true | false | false |