Tox21 leaderboard and model spaces
Collection
Measuring AI progress in Drug Discovery: model spaces and leaderboard space for the Tox21 Challenge dataset. • 12 items • Updated
ID stringlengths 15 15 | smiles stringlengths 2 433 | inchikey stringlengths 27 27 | sdftitle stringlengths 15 15 | order int64 0 11.8k | set stringclasses 1
value | CVfold float64 0 4 ⌀ | NR-AhR float64 0 1 ⌀ | NR-AR float64 0 1 ⌀ | NR-AR-LBD float64 0 1 ⌀ | NR-Aromatase float64 0 1 ⌀ | NR-ER float64 0 1 ⌀ | NR-ER-LBD float64 0 1 ⌀ | NR-PPAR-gamma float64 0 1 ⌀ | SR-ARE float64 0 1 ⌀ | SR-ATAD5 float64 0 1 ⌀ | SR-HSE float64 0 1 ⌀ | SR-MMP float64 0 1 ⌀ | SR-p53 float64 0 1 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00178831-03 | C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-] | PEJLNXHANOHNSU-UHFFFAOYSA-N | NCGC00178831-03 | 0 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166114-03 | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.[Na+].[Na+] | SEACYXSIPDVVMV-UHFFFAOYSA-L | NCGC00166114-03 | 1 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00263563-01 | [H][C@@]1([C@H](C)[C@@]2([H])O[C@@]3(CC[C@@](C)([C@@]4([H])CC[C@@](C)([C@]5([H])O[C@@]([H])([C@@]6([H])O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@@H]5OC5C[C@H](OC)[C@@H](OC)[C@H](C)O5)O4)O3)C[C@H](O)[C@H]2C)O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]1OC.[NH4+] | WQGJEAMPBSZCIF-VEKNOCPUSA-N | NCGC00263563-01 | 2 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00013058-02 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O | CNYGFPPAGUCRIC-UHFFFAOYSA-L | NCGC00013058-02 | 3 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00167516-01 | CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 | LYCYLGFSIXIXAB-NUZRHMIVSA-N | NCGC00167516-01 | 4 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00018301-05 | CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 | BFCDFTHTSVTWOG-UHFFFAOYSA-N | NCGC00018301-05 | 5 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00249897-01 | Cc1ccc([N+](=O)[O-])[c]2c1[O][Hg]2 | UEHLXXJAWYWUGI-UHFFFAOYSA-M | NCGC00249897-01 | 6 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00016000-18 | CCN(CC)C(=S)SSC(=S)N(CC)CC | AUZONCFQVSMFAP-UHFFFAOYSA-N | NCGC00016000-18 | 7 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00181091-01 | CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12.Cl | PBYJDHRFPFHVKZ-UHFFFAOYSA-N | NCGC00181091-01 | 8 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00094089-01 | COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl | MTJLQTFHJIHXIX-GDUXWEAWSA-N | NCGC00094089-01 | 9 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00094996-01 | CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl | BRJJFBHTDVWTCJ-UHFFFAOYSA-N | NCGC00094996-01 | 10 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00263579-01 | Cl.[H][C@]1([C@@H](O)CNC[C@H](O)[C@]2([H])CCc3cc(F)ccc3O2)CCc2cc(F)ccc2O1 | JWEXHQAEWHKGCW-BIISKSHESA-N | NCGC00263579-01 | 11 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00095016-05 | CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 | HQVZOORKDNCGCK-UHFFFAOYSA-N | NCGC00095016-05 | 12 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00095192-05 | CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 | IKBKZGMPCYNSLU-RGVLZGJSSA-N | NCGC00095192-05 | 13 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00091258-05 | O=C(CCl)c1ccc(Cl)cc1Cl | VYWPPRLJNVHPEU-UHFFFAOYSA-N | NCGC00091258-05 | 14 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00263656-01 | [H][C@@]12CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@H](C3=CC(=O)OC3)CC[C@]21O | LPMXVESGRSUGHW-HBYQJFLCSA-N | NCGC00263656-01 | 15 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166121-03 | CCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | CXRFDZFCGOPDTD-UHFFFAOYSA-M | NCGC00166121-03 | 16 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00257773-01 | CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-] | OJIYIVCMRYCWSE-UHFFFAOYSA-M | NCGC00257773-01 | 17 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00091023-06 | CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-] | DVBJBNKEBPCGSY-UHFFFAOYSA-M | NCGC00091023-06 | 18 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00091112-09 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] | ZXJXZNDDNMQXFV-UHFFFAOYSA-M | NCGC00091112-09 | 19 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00167436-02 | CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 | ZKFQEACEUNWPMT-UHFFFAOYSA-N | NCGC00167436-02 | 20 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00177980-03 | Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O | WVNOAGNOIPTWPT-NDUABGMUSA-N | NCGC00177980-03 | 21 | training | 0 | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00179665-04 | [H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C | POZRVZJJTULAOH-LHZXLZLDSA-N | NCGC00179665-04 | 22 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00344566-01 | C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | RRFQFDMDZFLXRY-GTQYJQEFSA-N | NCGC00344566-01 | 23 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00015959-09 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | INVGWHRKADIJHF-UHFFFAOYSA-N | NCGC00015959-09 | 24 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00017112-10 | Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO | MBRHNTMUYWQHMR-UHFFFAOYSA-N | NCGC00017112-10 | 25 | training | 3 | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00015747-09 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 | ZBBHBTPTTSWHBA-UHFFFAOYSA-N | NCGC00015747-09 | 26 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00167493-04 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.Cl.Cl | JINNGBXKBDUGQT-UHFFFAOYSA-N | NCGC00167493-04 | 27 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00273481-01 | CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl | RSXZRFHNNTTWCB-UHFFFAOYSA-N | NCGC00273481-01 | 28 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00161831-04 | Cl.[H][C@]1([C@@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CCCCN1 | WESWYMRNZNDGBX-YLCXCWDSSA-N | NCGC00161831-04 | 29 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015889-11 | Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | BKXVVCILCIUCLG-UHFFFAOYSA-N | NCGC00015889-11 | 30 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00159424-04 | CN(C)C(=S)SC(=S)N(C)C | REQPQFUJGGOFQL-UHFFFAOYSA-N | NCGC00159424-04 | 31 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00091563-12 | CN(C)C(=S)SSC(=S)N(C)C | KUAZQDVKQLNFPE-UHFFFAOYSA-N | NCGC00091563-12 | 32 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00015273-19 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | ZPEIMTDSQAKGNT-UHFFFAOYSA-N | NCGC00015273-19 | 33 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00257649-01 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | GXDALQBWZGODGZ-UHFFFAOYSA-N | NCGC00257649-01 | 34 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00262909-01 | [H][C@@]12Cc3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2 | XDVCLKFLRAWGIT-ADOAZJKMSA-N | NCGC00262909-01 | 35 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00096056-02 | CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1.O | NYEPHMYJRNWPLA-UHFFFAOYSA-N | NCGC00096056-02 | 36 | training | 1 | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00262929-01 | CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 | KSGXQBZTULBEEQ-UHFFFAOYSA-N | NCGC00262929-01 | 37 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00159441-03 | [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2 | OBATZBGFDSVCJD-LALPQLPRSA-N | NCGC00159441-03 | 38 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00142623-04 | [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2 | WDJUZGPOPHTGOT-XUDUSOBPSA-N | NCGC00142623-04 | 39 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00344555-01 | [H][C@]12CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]3(O)[C@]1([H])CCC1=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]12C | MYEJFUXQJGHEQK-ALRJYLEOSA-N | NCGC00344555-01 | 40 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016258-06 | CC1=CC(=O)c2ccccc2C1=O | MJVAVZPDRWSRRC-UHFFFAOYSA-N | NCGC00016258-06 | 41 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00159476-09 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | KVSKGMLNBAPGKH-UHFFFAOYSA-N | NCGC00159476-09 | 42 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00160275-03 | Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O | ABLACSIRCKEUOB-UHFFFAOYSA-N | NCGC00160275-03 | 43 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166120-02 | CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-] | VUFOSBDICLTFMS-UHFFFAOYSA-M | NCGC00166120-02 | 44 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00016373-08 | CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-] | UREZNYTWGJKWBI-UHFFFAOYSA-M | NCGC00016373-08 | 45 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00016789-06 | Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C.[Cl-] | WYWSKWZUWZLELX-UHFFFAOYSA-M | NCGC00016789-06 | 46 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00018250-06 | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O | CRKGMGQUHDNAPB-UHFFFAOYSA-N | NCGC00018250-06 | 47 | training | 0 | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00253588-01 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C | UIVFUQKYVFCEKJ-OPTOVBNMSA-N | NCGC00253588-01 | 48 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00015096-17 | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | IYIKLHRQXLHMJQ-UHFFFAOYSA-N | NCGC00015096-17 | 49 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00161420-06 | COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl | MTJLQTFHJIHXIX-GDUXWEAWSA-N | NCGC00161420-06 | 50 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00260347-01 | CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl | NZFNXWQNBYZDAQ-UHFFFAOYSA-N | NCGC00260347-01 | 51 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00166070-02 | CCCCCCCCCCOCC(O)CN.Cl | JZGHZXCZUAJOSA-UHFFFAOYSA-N | NCGC00166070-02 | 52 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167430-04 | Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 | QXHHHPZILQDDPS-UHFFFAOYSA-N | NCGC00167430-04 | 53 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00016710-05 | CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O | PMGQWSIVQFOFOQ-YKVZVUFRSA-N | NCGC00016710-05 | 54 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016059-13 | CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 | KLBQZWRITKRQQV-UHFFFAOYSA-N | NCGC00016059-13 | 55 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00161621-03 | [H][C@]12Cc3ccc(cc3)Oc3cc(ccc3OC)C[C@]3([H])c4cc(c(OC)cc4CCN3C)Oc3c4c(cc(c31)CCN2C)OCO4 | YVPXVXANRNDGTA-WDYNHAJCSA-N | NCGC00161621-03 | 56 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00162179-08 | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | NJMYODHXAKYRHW-DVZOWYKESA-N | NCGC00162179-08 | 57 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00181782-03 | O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | GZKLJWGUPQBVJQ-UHFFFAOYSA-N | NCGC00181782-03 | 58 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00263542-01 | NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21 | IZSFDUMVCVVWKW-UHFFFAOYSA-N | NCGC00263542-01 | 59 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167547-02 | CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O | HZLCGUXUOFWCCN-UHFFFAOYSA-N | NCGC00167547-02 | 60 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00164631-05 | CCN(CC)CCNC(=O)C1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C.O=C(O)CC(O)C(=O)O | GFZBJFWXHCSNPX-HBPAQXCTSA-N | NCGC00164631-05 | 61 | training | 3 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166245-04 | Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O | YADYXCVYLIKQJX-UHFFFAOYSA-N | NCGC00166245-04 | 62 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00253592-01 | Cc1cc(O)c2ccccc2c1O | ZJTLZYDQJHKRMQ-UHFFFAOYSA-N | NCGC00253592-01 | 63 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00181767-03 | Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 | MIQPIUSUKVNLNT-UHFFFAOYSA-N | NCGC00181767-03 | 64 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016345-08 | Cc1cc(=O)oc2cc(O)ccc12 | HSHNITRMYYLLCV-UHFFFAOYSA-N | NCGC00016345-08 | 65 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00164283-07 | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | LZZYPRNAOMGNLH-UHFFFAOYSA-M | NCGC00164283-07 | 66 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00187943-02 | CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.O.[Cl-] | YLPZVNXGKBIJBW-UHFFFAOYSA-M | NCGC00187943-02 | 67 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166247-02 | CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-] | QWYZFXLSWMXLDM-UHFFFAOYSA-M | NCGC00166247-02 | 68 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00179596-03 | Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O | ZHPWRQIPPNZNML-UHFFFAOYSA-N | NCGC00179596-03 | 69 | training | 0 | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00166146-02 | [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(OC4CCCC4)cc3CC[C@@]21[H] | PWZUUYSISTUNDW-VAFBSOEGSA-N | NCGC00166146-02 | 70 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00261967-01 | [H][C@@]12CC[C@](O)(C(=O)COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | SBQAKZYUNWNIRL-WIPKXTQKSA-N | NCGC00261967-01 | 71 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00018254-08 | c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | OCAPBUJLXMYKEJ-UHFFFAOYSA-N | NCGC00018254-08 | 72 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00182055-03 | CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | OMZAMQFQZMUNTP-UHFFFAOYSA-N | NCGC00182055-03 | 73 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00166290-03 | CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | ONJQDTZCDSESIW-UHFFFAOYSA-N | NCGC00166290-03 | 74 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00167490-03 | CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 | DYLGFOYVTXJFJP-MYYYXRDXSA-N | NCGC00167490-03 | 75 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016622-08 | CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | MFZWMTSUNYWVBU-UHFFFAOYSA-N | NCGC00016622-08 | 76 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015838-06 | CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.Cl | ZFWVWZODBGTOIL-UHFFFAOYSA-N | NCGC00015838-06 | 77 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00025187-02 | C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.Cl.Cl | ZWHRZGHGYMUSRM-VWDRLOGHSA-N | NCGC00025187-02 | 78 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00186653-01 | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl | BXDAOUXDMHXPDI-UHFFFAOYSA-N | NCGC00186653-01 | 79 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00025302-02 | Cl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1 | JFPPLMAMMZZOEA-UHFFFAOYSA-N | NCGC00025302-02 | 80 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00262908-01 | O=c1[nH]sc2cc(Cl)ccc12 | POPOYOKQQAEISW-UHFFFAOYSA-N | NCGC00262908-01 | 81 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00015619-13 | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | JCCNYMKQOSZNPW-UHFFFAOYSA-N | NCGC00015619-13 | 82 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00179642-03 | Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 | MPIPASJGOJYODL-UHFFFAOYSA-N | NCGC00179642-03 | 83 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00013683-06 | CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 | WSPOMRSOLSGNFJ-VGOFMYFVSA-N | NCGC00013683-06 | 84 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015563-13 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | BCGWQEUPMDMJNV-UHFFFAOYSA-N | NCGC00015563-13 | 85 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00179536-02 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | JQXXHWHPUNPDRT-WLSIYKJHSA-N | NCGC00179536-02 | 86 | training | 2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00160483-02 | CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | DOUQJBPSTIKRPH-UHFFFAOYSA-N | NCGC00160483-02 | 87 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016913-14 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | GXDALQBWZGODGZ-UHFFFAOYSA-N | NCGC00016913-14 | 88 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167729-03 | O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21 | ILNRQFBVVQUOLP-UHFFFAOYSA-N | NCGC00167729-03 | 89 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00015856-10 | CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O | DSKIOWHQLUWFLG-SPIKMXEPSA-N | NCGC00015856-10 | 90 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00181016-04 | C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | NAVMQTYZDKMPEU-UHFFFAOYSA-N | NCGC00181016-04 | 91 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00274067-01 | CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O | XDXWLKQMMKQXPV-HPNDGRJYSA-N | NCGC00274067-01 | 92 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00263543-01 | [H][C@@]12N(C=O)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@](CCc6c4[nH]c4ccccc64)C[C@](O)(CC)C5)cc3[C@@]13CCN1CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@]13[H] | OGWKCGZFUXNPDA-XQKSVPLYSA-N | NCGC00263543-01 | 93 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00263581-01 | [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)C/C(=C/O)C(=O)C2 | ICMWWNHDUZJFDW-DHODBPELSA-N | NCGC00263581-01 | 94 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00095264-04 | Oc1c(Cl)cc(Cl)c2cccnc12 | WDFKMLRRRCGAKS-UHFFFAOYSA-N | NCGC00095264-04 | 95 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00253604-01 | [H][C@]12C[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])c3[nH]c4cc(OC)ccc4c3CCN1C2 | MMUMZMIKZXSFSD-ADSVITMPSA-N | NCGC00253604-01 | 96 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00025349-05 | [H][C@@]12Cc3ccc(O)c(O)c3-c3cccc(c31)CCN2C | VMWNQDUVQKEIOC-CYBMUJFWSA-N | NCGC00025349-05 | 97 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00344543-01 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 | KMSKQZKKOZQFFG-YXRRJAAWSA-N | NCGC00344543-01 | 98 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015826-13 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | RGCVKNLCSQQDEP-UHFFFAOYSA-N | NCGC00015826-13 | 99 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
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