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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00249613-02
|
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
|
BLMPQMFVWMYDKT-NZTKNTHTSA-N
|
NCGC00249613-02
| 500
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00093704-12
|
[H][C@]1([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
|
PMATZTZNYRCHOR-CGLBZJNRSA-N
|
NCGC00093704-12
| 501
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00274060-01
|
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
|
RAGOYPUPXAKGKH-AGDNISCASA-N
|
NCGC00274060-01
| 502
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00167465-02
|
[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
|
LWQQLNNNIPYSNX-UROSTWAQSA-N
|
NCGC00167465-02
| 503
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00016642-04
|
CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
|
BTFMCMVEUCGQDX-UHFFFAOYSA-N
|
NCGC00016642-04
| 504
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091050-09
|
CC(=O)[O][Hg][c]1ccccc1
|
XEBWQGVWTUSTLN-UHFFFAOYSA-M
|
NCGC00091050-09
| 505
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00253624-01
|
CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1
|
KLLIVCPQDTYMLC-UHFFFAOYSA-N
|
NCGC00253624-01
| 506
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00263529-01
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
|
GKQPCPXONLDCMU-CCEZHUSRSA-N
|
NCGC00263529-01
| 507
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00094381-06
|
Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
|
WUWDLXZGHZSWQZ-UHFFFAOYSA-N
|
NCGC00094381-06
| 508
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015243-10
|
Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
|
DNFMJYXRIMLMBZ-UHFFFAOYSA-N
|
NCGC00015243-10
| 509
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 1
| null | null |
NCGC00254071-01
|
CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.Cl
|
KXZHIBIURCLFBV-FSRHSHDFSA-N
|
NCGC00254071-01
| 510
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00015851-10
|
CNCCCC1c2ccccc2C=Cc2ccccc21.Cl
|
OGQDIIKRQRZXJH-UHFFFAOYSA-N
|
NCGC00015851-10
| 511
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015340-14
|
CNCCCN1c2ccccc2CCc2ccccc21.Cl
|
XAEWZDYWZHIUCT-UHFFFAOYSA-N
|
NCGC00015340-14
| 512
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018271-07
|
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
|
WEUCDJCFJHYFRL-UHFFFAOYSA-N
|
NCGC00018271-07
| 513
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00179625-03
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
|
QPMDKXBBAVQDCB-UHFFFAOYSA-N
|
NCGC00179625-03
| 514
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00260082-01
|
CS(=O)(=O)O.[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@H](C(=O)NC(C)(C)C)C2
|
IRHXGOXEBNJUSN-YOXDLBRISA-N
|
NCGC00260082-01
| 515
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00249929-01
|
CCCCCOc1ccccc1/C(=C\SC)n1ccnc1
|
VWOIKFDZQQLJBJ-DTQAZKPQSA-N
|
NCGC00249929-01
| 516
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00018102-12
|
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
|
SMANXXCATUTDDT-QPJJXVBHSA-N
|
NCGC00018102-12
| 517
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167507-04
|
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
|
BCFGMOOMADDAQU-UHFFFAOYSA-N
|
NCGC00167507-04
| 518
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00181330-02
|
N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1
|
XQCFHQBGMWUEMY-UHFFFAOYSA-N
|
NCGC00181330-02
| 519
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00166115-02
|
CCCCCCCCCCCC(=O)[O][Sn]([CH2]CCC)([CH2]CCC)[O]C(=O)CCCCCCCCCCC
|
UKLDJPRMSDWDSL-UHFFFAOYSA-L
|
NCGC00166115-02
| 520
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00256632-01
|
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
|
XRWMGCFJVKDVMD-UHFFFAOYSA-M
|
NCGC00256632-01
| 521
|
training
| null | null | 0
| null | null | null | null | null | 1
| null | null | null | null |
NCGC00256767-01
|
CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
|
VUFOSBDICLTFMS-UHFFFAOYSA-M
|
NCGC00256767-01
| 522
|
training
| null | 0
| 0
| null | 1
| null | null | null | null | null | null | null | null |
NCGC00257992-01
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
|
VBIIFPGSPJYLRR-UHFFFAOYSA-M
|
NCGC00257992-01
| 523
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00255508-01
|
Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C.[Cl-]
|
WYWSKWZUWZLELX-UHFFFAOYSA-M
|
NCGC00255508-01
| 524
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00016526-07
|
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
|
VKJGBAJNNALVAV-UHFFFAOYSA-M
|
NCGC00016526-07
| 525
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00166288-02
|
CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
|
VZBILKJHDPEENF-UHFFFAOYSA-M
|
NCGC00166288-02
| 526
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00161636-02
|
O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I.[Na+].[Na+]
|
CWHBCTLVWOCMPQ-UHFFFAOYSA-L
|
NCGC00161636-02
| 527
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00178879-04
|
C[CH2][Hg][S]c1ccccc1C(=O)[O-].[Na+]
|
RTKIYNMVFMVABJ-UHFFFAOYSA-L
|
NCGC00178879-04
| 528
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00159481-03
|
CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
|
GFWRVVCDTLRWPK-KPKJPENVSA-N
|
NCGC00159481-03
| 529
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00258135-01
|
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
|
WYNCDLDEWVNKJX-UHFFFAOYSA-M
|
NCGC00258135-01
| 530
|
training
| 0
| null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00162150-04
|
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
|
KJEBULYHNRNJTE-DHZHZOJOSA-N
|
NCGC00162150-04
| 531
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00161422-04
|
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.Cl.Cl
|
RFXGEKWBTCMDAW-UHFFFAOYSA-N
|
NCGC00161422-04
| 532
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00094881-07
|
Cl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
|
CEUMONXVSJOJIH-UHFFFAOYSA-N
|
NCGC00094881-07
| 533
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00253704-01
|
COC(=O)c1nc(Cl)c(Cl)nc1N
|
USYMCUGEGUFUBI-UHFFFAOYSA-N
|
NCGC00253704-01
| 534
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00159325-05
|
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
|
JAUOIFJMECXRGI-UHFFFAOYSA-N
|
NCGC00159325-05
| 535
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00258955-01
|
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
|
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
|
NCGC00258955-01
| 536
|
training
| null | 0
| 1
| null | null | null | null | null | null | null | null | null | null |
NCGC00257242-01
|
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
|
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
|
NCGC00257242-01
| 537
|
training
| null | null | 0
| null | null | null | null | null | 1
| null | null | null | null |
NCGC00015264-13
|
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
|
GDLIGKIOYRNHDA-UHFFFAOYSA-N
|
NCGC00015264-13
| 538
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160514-02
|
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
|
JGPMMRGNQUBGND-UHFFFAOYSA-N
|
NCGC00160514-02
| 539
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253672-01
|
[H][C@]1(O)C(=O)Nc2ccccc2S[C@@]1([H])c1ccc(OC)cc1
|
LHBHZALHFIQJGJ-CABCVRRESA-N
|
NCGC00253672-01
| 540
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263538-01
|
CS(=O)(=O)O.[H][C@@]12CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@]1([H])[C@H]2N
|
DYNZICQDCVYXFW-AHZSKCOESA-N
|
NCGC00263538-01
| 541
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00258304-01
|
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.F[P-](F)(F)(F)(F)F
|
WCKLETBLOAOZDE-UHFFFAOYSA-N
|
NCGC00258304-01
| 542
|
training
| 3
| null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00159337-04
|
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
|
XPOQHMRABVBWPR-ZDUSSCGKSA-N
|
NCGC00159337-04
| 543
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00159455-09
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
|
XGALLCVXEZPNRQ-UHFFFAOYSA-N
|
NCGC00159455-09
| 544
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00186465-04
|
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
|
ULDXWLCXEDXJGE-UHFFFAOYSA-N
|
NCGC00186465-04
| 545
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253752-01
|
Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
|
SRIOCKJKFXAKHK-UHFFFAOYSA-N
|
NCGC00253752-01
| 546
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00090774-05
|
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
|
YQNQNVDNTFHQSW-UHFFFAOYSA-N
|
NCGC00090774-05
| 547
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00254000-01
|
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
|
FQZYTYWMLGAPFJ-OQKDUQJOSA-N
|
NCGC00254000-01
| 548
|
training
| 4
| 0
| 0
| null | 1
| null | null | null | null | null | null | null | null |
NCGC00167832-06
|
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=C(O)C(O)C(O)C(=O)O
|
WWXYYTOHUGNKSA-UHFFFAOYSA-N
|
NCGC00167832-06
| 549
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159478-04
|
O=C(Oc1cccc2cccnc12)c1ccccc1
|
BHKPHCKISVSDGV-UHFFFAOYSA-N
|
NCGC00159478-04
| 550
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00344583-01
|
O=S(=O)(O)O.[H][C@@]12N(C)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]
|
KDQAABAKXDWYSZ-PNYVAJAMSA-N
|
NCGC00344583-01
| 551
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00091288-05
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
|
AUNGANRZJHBGPY-SCRDCRAPSA-N
|
NCGC00091288-05
| 552
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00013679-06
|
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
|
ANUSOIHIIPAHJV-UHFFFAOYSA-N
|
NCGC00013679-06
| 553
|
training
| null | null | null | null | null | null | null | null | 0
| null | 1
| null | null |
NCGC00259558-01
|
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
|
AKUNSPZHHSNFFX-UHFFFAOYSA-M
|
NCGC00259558-01
| 554
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00257372-01
|
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
|
AKUNSPZHHSNFFX-UHFFFAOYSA-M
|
NCGC00257372-01
| 555
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00258251-01
|
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Cl-]
|
JCQGIZYNVAZYOH-UHFFFAOYSA-M
|
NCGC00258251-01
| 556
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00167496-03
|
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
|
CXKWCBBOMKCUKX-UHFFFAOYSA-M
|
NCGC00167496-03
| 557
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00179431-03
|
[H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]21C.[Na+].[Na+]
|
BQENDLAVTKRQMS-SBBGFIFASA-L
|
NCGC00179431-03
| 558
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00263922-02
|
Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
|
UQAVIASOPREUIT-VQIWEWKSSA-N
|
NCGC00263922-02
| 559
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164582-02
|
CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
RBBWCVQDXDFISW-UHFFFAOYSA-N
|
NCGC00164582-02
| 560
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00025125-18
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
|
IAKHMKGGTNLKSZ-INIZCTEOSA-N
|
NCGC00025125-18
| 561
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00022398-05
|
[H][C@@]12C[C@@]3([H])OC(C)(C)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@@]21C
|
WJOHZNCJWYWUJD-IUGZLZTKSA-N
|
NCGC00022398-05
| 562
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00241104-02
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
|
MVCOAUNKQVWQHZ-UHFFFAOYSA-N
|
NCGC00241104-02
| 563
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181306-04
|
[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O)C3(C)C
|
ZDZOTLJHXYCWBA-VCVYQWHSSA-N
|
NCGC00181306-04
| 564
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164576-04
|
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
|
KJHKTHWMRKYKJE-SUGCFTRWSA-N
|
NCGC00164576-04
| 565
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00016737-04
|
COc1cc(C)nc(-n2nc(C)cc2OC)n1
|
RHAXSHUQNIEUEY-UHFFFAOYSA-N
|
NCGC00016737-04
| 566
|
training
| null | null | null | null | null | null | null | null | 0
| null | 1
| null | null |
NCGC00016705-10
|
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
|
YEZNLOUZAIOMLT-UHFFFAOYSA-N
|
NCGC00016705-10
| 567
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00164329-03
|
CCCCCCCC/C=C\CCCCCCCCN
|
QGLWBTPVKHMVHM-KTKRTIGZSA-N
|
NCGC00164329-03
| 568
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00256637-01
|
Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
|
WJLVQTJZDCGNJN-UHFFFAOYSA-N
|
NCGC00256637-01
| 569
|
training
| null | null | 0
| null | null | null | null | null | 1
| null | null | null | null |
NCGC00016012-12
|
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
|
FTNWXGFYRHWUKG-UHFFFAOYSA-N
|
NCGC00016012-12
| 570
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164567-02
|
Cl.[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(c3nsc4ccccc34)CC1)C2=O
|
HIZFAPMOZFYELI-GNXQHMNLSA-N
|
NCGC00164567-02
| 571
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00016260-13
|
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
|
AVOLMBLBETYQHX-UHFFFAOYSA-N
|
NCGC00016260-13
| 572
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00015251-13
|
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
|
VNFPBHJOKIVQEB-UHFFFAOYSA-N
|
NCGC00015251-13
| 573
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00178521-03
|
ClCCN(CCCl)CCCl
|
FDAYLTPAFBGXAB-UHFFFAOYSA-N
|
NCGC00178521-03
| 574
|
training
| 0
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015608-11
|
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
|
RDOIQAHITMMDAJ-UHFFFAOYSA-N
|
NCGC00015608-11
| 575
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00163233-01
|
[H][C@@]12C[C@@]([H])(C/C=C(\C)[C@@H](O[C@@]3([H])C[C@H](OC)[C@@H](O[C@@]4([H])C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O1)[C@]34O)O[C@@]1(CC[C@H](C)[C@@]([H])([C@@H](C)CC)O1)C2
|
AZSNMRSAGSSBNP-XPNPUAGNSA-N
|
NCGC00163233-01
| 576
|
training
| null | 0
| 0
| null | 0
| null | null | null | null | null | null | null | null |
NCGC00261969-01
|
CS(=O)(=O)O.[H][C@]12CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@]1([H])[C@]2(C)NC(=O)[C@H](C)NC(=O)[C@H](C)N
|
GVURNPFMBXMODZ-PWDIQFBWSA-N
|
NCGC00261969-01
| 577
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015428-15
|
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
|
RTHCYVBBDHJXIQ-UHFFFAOYSA-N
|
NCGC00015428-15
| 578
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263564-01
|
C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
|
WHXMKTBCFHIYNQ-SECBINFHSA-N
|
NCGC00263564-01
| 579
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160546-02
|
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
|
KULDXINYXFTXMO-UHFFFAOYSA-N
|
NCGC00160546-02
| 580
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167536-03
|
Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
|
CSSQVOKOWWIUCX-UHFFFAOYSA-N
|
NCGC00167536-03
| 581
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00018098-07
|
Oc1c(I)cc(I)c2cccnc12
|
UXZFQZANDVDGMM-UHFFFAOYSA-N
|
NCGC00018098-07
| 582
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262933-01
|
O=Cc1ccc(O)c(O)c1O
|
CRPNQSVBEWWHIJ-UHFFFAOYSA-N
|
NCGC00262933-01
| 583
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00018200-12
|
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
|
KJFMBFZCATUALV-UHFFFAOYSA-N
|
NCGC00018200-12
| 584
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091387-08
|
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
|
ZMMJGEGLRURXTF-UHFFFAOYSA-N
|
NCGC00091387-08
| 585
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00258581-01
|
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
|
QBVXKDJEZKEASM-UHFFFAOYSA-M
|
NCGC00258581-01
| 586
|
training
| null | null | 0
| null | 1
| null | null | null | null | null | null | 1
| null |
NCGC00258130-01
|
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
|
QVBRLOSUBRKEJW-UHFFFAOYSA-M
|
NCGC00258130-01
| 587
|
training
| null | null | 0
| null | 1
| null | null | null | null | null | null | 1
| null |
NCGC00023217-08
|
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
|
QHJLLDJTVQAFAN-UHFFFAOYSA-M
|
NCGC00023217-08
| 588
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095304-05
|
O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
|
PLHJDBGFXBMTGZ-WEVVVXLNSA-N
|
NCGC00095304-05
| 589
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00253655-01
|
CC1(C)OC(=O)Nc2ccc(Br)cc21
|
JRXGULDSFFLUAO-UHFFFAOYSA-N
|
NCGC00253655-01
| 590
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253650-01
|
[H][C@]1(O)[C@@]([H])(O)[C@]([H])(n2cnc3c(NCC=C(C)C)ncnc32)O[C@]1([H])CO
|
USVMJSALORZVDV-SDBHATRESA-N
|
NCGC00253650-01
| 591
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015560-12
|
c1ccc2c(c1)OCC(C1=NCCN1)O2
|
HPMRFMKYPGXPEP-UHFFFAOYSA-N
|
NCGC00015560-12
| 592
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00018187-09
|
C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
|
DERZBLKQOCDDDZ-JLHYYAGUSA-N
|
NCGC00018187-09
| 593
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00177971-03
|
[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@@](C)(C=C)CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C
|
OHCQJHSOBUTRHG-KGGHGJDLSA-N
|
NCGC00177971-03
| 594
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249886-01
|
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
HUMXXHTVHHLNRO-KAJVQRHHSA-N
|
NCGC00249886-01
| 595
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00161599-09
|
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
|
GXPHKUHSUJUWKP-UHFFFAOYSA-N
|
NCGC00161599-09
| 596
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00262931-01
|
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
|
WRNXUQJJCIZICJ-UHFFFAOYSA-N
|
NCGC00262931-01
| 597
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164547-06
|
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
|
YEEZWCHGZNKEEK-UHFFFAOYSA-N
|
NCGC00164547-06
| 598
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00253626-01
|
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
|
VQJHOPSWBGJHQS-UHFFFAOYSA-N
|
NCGC00253626-01
| 599
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
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