Commit ·
630113d
1
Parent(s): 24a2dce
split into train and validation dataset files
Browse files- tox21_training.csv → tox21_train.csv +0 -296
- tox21_validation.csv +297 -0
tox21_training.csv → tox21_train.csv
RENAMED
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@@ -11763,299 +11763,3 @@ NCGC00258846-01,S=C1NCCN1,PDQAZBWRQCGBEV-UHFFFAOYSA-N,NCGC00258846-01,11760,trai
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| 11763 |
NCGC00254936-01,S=C1NCCN1,PDQAZBWRQCGBEV-UHFFFAOYSA-N,NCGC00254936-01,11761,training,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11764 |
NCGC00254571-01,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,LCCNCVORNKJIRZ-UHFFFAOYSA-N,NCGC00254571-01,11762,training,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11765 |
NCGC00256198-01,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,IMQFZQVZKBIPCQ-UHFFFAOYSA-N,NCGC00256198-01,11763,training,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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| 11766 |
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NCGC00261443-01,CNC1=C2N=CN([C@@H]3O[C@H](CO)C(O)[C@H]3O)C2=NC=N1,VQAYFKKCNSOZKM-ZBRPYKLVSA-N,NCGC00261443,11764,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
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| 11767 |
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NCGC00261600-01,OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1,CDRPUGZCRXZLFL-OWOJBTEDSA-N,NCGC00261600,11765,validation,,0.0,0.0,,1.0,,0.0,,1.0,,,1.0
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| 11768 |
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NCGC00260926-01,[Cl-].COC1=CC=C2C3=CC=C4C=C5OCOC5=CC4=C3[N+](C)=CC2=C1OC,WEEFNMFMNMASJY-UHFFFAOYSA-M,NCGC00260926,11766,validation,1.0,0.0,,,0.0,,,1.0,,1.0,,0.0
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| 11769 |
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NCGC00261266-01,Br.CC1=C(CC(N)C(O)=O)C(O)=NO1,KUAHVIUZGLGASU-UHFFFAOYSA-N,NCGC00261266,11767,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11770 |
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NCGC00261897-01,NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1,DGWXOLHKVGDQLN-UHFFFAOYSA-N,NCGC00261897,11768,validation,0.0,1.0,0.0,0.0,,0.0,0.0,1.0,1.0,0.0,,0.0
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| 11771 |
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NCGC00261559-01,C1C(CC2=C1C=CC=C2)N3CCN(CC3)C4=CC=CC5=C4OCCO5,QJPPEMXOOWNICQ-UHFFFAOYSA-N,NCGC00261559,11769,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11772 |
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NCGC00261121-01,Cl.OC1=CC2=C(C=C1O)C(CNCC2)C3=CC=CC=C3,YEWHJCLOUYPAOH-UHFFFAOYSA-N,NCGC00261121,11770,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11773 |
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NCGC00261374-01,Cl.NC(=N)C1=CC=C(CS(F)(=O)=O)C=C1,KHLLRHIUKOJXLL-UHFFFAOYSA-N,NCGC00261374,11771,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11774 |
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NCGC00261612-01,Cl.O=C(OCCN1CCOCC1)C2(CCCCC2)C3=CC=CC=C3,QUJWFJNHTBKCLU-UHFFFAOYSA-N,NCGC00261612,11772,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11775 |
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NCGC00261002-01,[H][C@@]1(O[C@@]2(CC[C@@H](C)[C@@H](CC3=NC4=C(O3)C=CC(NC)=C4C(O)=O)O2)[C@H](C)C[C@H]1C)[C@H](C)C(=O)C5=CC=CN5,HIYAVKIYRIFSCZ-CYEMHPAKSA-N,NCGC00261002,11773,validation,,0.0,0.0,,,0.0,,1.0,0.0,1.0,1.0,1.0
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| 11776 |
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NCGC00261311-01,[K+].COC1=CC(=CC=C1OS([O-])(=O)=O)C(O)CO,XFZJWBFZLNLKNR-UHFFFAOYSA-M,NCGC00261311,11774,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11777 |
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| 11778 |
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NCGC00260836-01,Cl.CN1CCC[C@H]1C2=CC(C)=NO2,VOXHERKWAIEJQF-QRPNPIFTSA-N,NCGC00260836,11776,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11779 |
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NCGC00261756-01,[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+],CUWYJXCIVIQMEO-UHFFFAOYSA-H,NCGC00261756,11777,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11780 |
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NCGC00261491-01,Cl.Cl.OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](OC1=C25)C7=C(C[C@@]36O)C8=C(N7)[C@@H]9OC%10=C%11C(C[C@H]%12N(CC%13CC%13)CC[C@@]9%11[C@@]%12(O)C8)=CC=C%10O,JOJPJLHRMGPDPV-LZQROVCBSA-N,NCGC00261491,11778,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11781 |
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NCGC00261502-01,N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(O)=O)C(O)=O,HYHSBSXUHZOYLX-NTSWFWBYSA-N,NCGC00261502,11779,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11782 |
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NCGC00261552-01,Cl.Cl.C(CNC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C3=CC=CC=C3)C4=CC=CC=C4,YRQCDCNQANSUPB-UHFFFAOYSA-N,NCGC00261552,11780,validation,0.0,0.0,,,,0.0,0.0,,0.0,0.0,,
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| 11783 |
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NCGC00261763-01,Br.C\N=C1/SN(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3,YJYGOWVFDGULLL-YFKNTREVSA-N,NCGC00261763,11781,validation,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
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| 11784 |
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NCGC00260832-01,Cl.CN1CCC2=CC(NC(=O)NC3=CC=CN=C3)=CC=C12,DVQOKTNCNCBQHC-UHFFFAOYSA-N,NCGC00260832,11782,validation,1.0,,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0
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| 11785 |
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NCGC00260772-01,CN1C(=NC2=C1C(=O)N(CC=C)C(=O)N2C)C3=CC=C(C=C3)S(O)(=O)=O,CDMZOKMMANFJMU-UHFFFAOYSA-N,NCGC00260772,11783,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11786 |
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NCGC00261543-01,Cl.COC1=C(O)C=CC(=C1)C(O)CN,VKFPRGQZWKTEON-UHFFFAOYSA-N,NCGC00261543,11784,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11787 |
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NCGC00261174-01,NC(=O)CNCCC(C1=CC=CC=C1)C2=CC=CC=C2,BYGXICRJQZKUPA-UHFFFAOYSA-N,NCGC00261174,11785,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11788 |
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NCGC00261524-01,[O-][N+](=O)C1=CC=CC2=C1NN=C2,PQCAUHUKTBHUSA-UHFFFAOYSA-N,NCGC00261524,11786,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
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| 11789 |
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NCGC00261099-01,OC(=O)CC1=CC(O)=C(O)C=C1,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,NCGC00261099,11787,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11790 |
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NCGC00261743-01,CCCCCCCC\C=C/CCCCCCCC(=O)NCCC1=CC=C(O)C(O)=C1,QQBPLXNESPTPNU-KTKRTIGZSA-N,NCGC00261743,11788,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,1.0,0.0
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| 11791 |
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NCGC00261301-01,Br.CCCN(CCC)C1CCC2=C(C1)C=C(O)C=C2,ODNDMTWHRYECKX-UHFFFAOYSA-N,NCGC00261301,11789,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11792 |
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NCGC00260704-01,C[C@H](CCC(=O)NCCS(=O)(=O)O[Na])C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C,JAJWGJBVLPIOOH-YTSJWJHXSA-M,NCGC00260704,11790,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11793 |
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NCGC00260763-01,Br.Br.NCCSC(N)=N,XDVMCVGTDUKDHL-UHFFFAOYSA-N,NCGC00260763,11791,validation,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11794 |
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NCGC00261777-01,[Na+].[Na+].CC(C)CC(NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)NC(CC2=CNC3=C2C=CC=C3)C([O-])=O,OQKHVXFOYFBMDJ-OOLZXIKUSA-L,NCGC00261777,11792,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11795 |
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| 11796 |
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NCGC00261415-01,CC(C)[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C=O,NGBKFLTYGSREKK-PMACEKPBSA-N,NCGC00261415,11794,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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| 11797 |
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NCGC00260854-01,CC(C)(CO)CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C,XLWJPQQFJNGUPA-UHFFFAOYSA-N,NCGC00260854,11795,validation,0.0,0.0,0.0,,0.0,1.0,0.0,,0.0,,1.0,
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| 11798 |
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NCGC00261664-01,CN(C)S(=O)(=O)C1=CC=C2NC(=O)\C(=C/C3=CC4=C(CCCC4)N3)C2=C1,LOGJQOUIVKBFGH-YBEGLDIGSA-N,NCGC00261664,11796,validation,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0
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| 11799 |
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| 11800 |
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| 11801 |
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NCGC00261961-01,OC(=O)\C=C/C(O)=O.CC(C)OC1=C(N=CC=C1)N(C)C2CCN(CC3=CC=CC=C3)CC2,KPYPLDPMBWPEBO-BTJKTKAUSA-N,NCGC00261961,11799,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
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| 11802 |
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| 11803 |
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| 11804 |
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| 11805 |
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| 11806 |
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| 11809 |
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| 11810 |
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| 11811 |
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| 11821 |
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| 11822 |
-
NCGC00261792-01,Br.OC1=CC=C(C=C1O)C2CNCC3=C2C=CS3,QAIGGSDECIJPNW-UHFFFAOYSA-N,NCGC00261792,11820,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 11823 |
-
NCGC00261127-01,ClC1=C(Cl)C2=CC=CC=C2C(=O)O1,SUGXUUGGLDCZKB-UHFFFAOYSA-N,NCGC00261127,11821,validation,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0
|
| 11824 |
-
NCGC00261366-01,[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)C2=C(O)C=C(O)C=C2,DXDRHHKMWQZJHT-FPYGCLRLSA-N,NCGC00261366,11822,validation,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,1.0,,1.0,1.0
|
| 11825 |
-
NCGC00261347-01,Cl.Cl.CC1CN(CCN1)S(=O)(=O)C2=CC=CC3=CN=CC=C23,YHYNDFTUZMEYNX-UHFFFAOYSA-N,NCGC00261347,11823,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11826 |
-
NCGC00261702-01,COC1=CC(OC)=C(\C=C2\C(=O)NC3=C2C=CC=C3)C(OC)=C1,JBJYTZXCZDNOJW-JLHYYAGUSA-N,NCGC00261702,11824,validation,1.0,0.0,,,,0.0,0.0,1.0,,0.0,1.0,1.0
|
| 11827 |
-
NCGC00261832-01,OC1=C(O)C=C(\C=C(/C#N)C(=O)NC2=CC=CC=C2)C=C1,HKHOVJYOELRGMV-XYOKQWHBSA-N,NCGC00261832,11825,validation,1.0,0.0,,,1.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0
|
| 11828 |
-
NCGC00261077-01,Br.OC1=CC2=C(CCN(CC=C)CC2C3=CC=CC=C3)C(Cl)=C1O,WLXGFAVTAAQOFH-UHFFFAOYSA-N,NCGC00261077,11826,validation,0.0,0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,,0.0
|
| 11829 |
-
NCGC00261432-01,CC(N)(C(O)=O)C1=CC=C(C=C1)C(O)=O,DNCAZYRLRMTVSF-UHFFFAOYSA-N,NCGC00261432,11827,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11830 |
-
NCGC00260864-01,CC(C)(C)C1=CC(CC(C)(C)C=O)=CC(=C1O)C(C)(C)C,XGWATTXMMMANFJ-UHFFFAOYSA-N,NCGC00260864,11828,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0
|
| 11831 |
-
NCGC00260777-01,CC(C)(C)C1=C(CC(N)C(O)=O)C(OCP(O)(O)=O)=NO1,AGSOOCUNMTYPSE-UHFFFAOYSA-N,NCGC00260777,11829,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11832 |
-
NCGC00261616-01,CS(O)(=O)=O.OC1=CC=C2CC3N(CC4CC4)CCC56[C@@H](OC1=C25)C7=C(C[C@@]36O)C8=C(O7)C=CC=C8,XRRFZOCDAWPIBB-ONIXXLMQSA-N,NCGC00261616,11830,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
|
| 11833 |
-
NCGC00261331-01,CN1CCN(CC1)C2=NC3=C(NC4=C2C=C(C)C=C4)N=CC=C3,MMCMKWDIEUZMQB-UHFFFAOYSA-N,NCGC00261331,11831,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11834 |
-
NCGC00261890-01,[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)N2C=CC(=O)NC2=O,ZQKVPFKBNNAXCE-WFIJOQBCSA-L,NCGC00261890,11832,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11835 |
-
NCGC00260739-01,OC(=O)C1=CC(=CC=C1O)C(C2=CC(C(O)=O)=C(O)C=C2)=C3C=CC(=O)C(=C3)C(O)=O,GIXWDMTZECRIJT-UHFFFAOYSA-N,NCGC00260739,11833,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0
|
| 11836 |
-
NCGC00261442-01,Cl.Cl.CN1C=NC(CCN)=C1,AGXVEALMQHTMSW-UHFFFAOYSA-N,NCGC00261442,11834,validation,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11837 |
-
NCGC00261458-01,O\N=C1C2=CC=CC=C2NC\1=C3\C(=O)NC4=C3C=CC(Br)=C4,DDLZLOKCJHBUHD-HAGPRARUSA-N,NCGC00261458,11835,validation,1.0,0.0,,,0.0,,,1.0,1.0,,,
|
| 11838 |
-
NCGC00260756-01,OC(=O)C1=CC2=C(N1)C=CC(F)=C2,WTXBRZCVLDTWLP-UHFFFAOYSA-N,NCGC00260756,11836,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11839 |
-
NCGC00261556-01,CN(N=O)C1=CC(O)=C(O)C=C1,XAKAQCMEMMZUEO-UHFFFAOYSA-N,NCGC00261556,11837,validation,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 11840 |
-
NCGC00261783-01,OS(O)(=O)=O.CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1.CC(C)(C)NCC(O)C2=CC=C(O)C(CO)=C2,BNPSSFBOAGDEEL-UHFFFAOYSA-N,NCGC00261783,11838,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11841 |
-
NCGC00261436-01,Br.[H][C@]12CCC3=CC=C(O)C=C3[C@@]1([H])CCN2CCC,UMGQLEXNQCHIFN-PBCQUBLHSA-N,NCGC00261436,11839,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11842 |
-
NCGC00261899-01,OC(=O)\C=C/C(O)=O.S=C(NC1CCCCC1)N2CCC(CC2)C3=CNC=N3,WUYMIKDBRCCYGE-BTJKTKAUSA-N,NCGC00261899,11840,validation,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11843 |
-
NCGC00261259-01,Cl.O=C(C1CC1)C2=CC=C(OCCCC3=CNC=N3)C=C2,PWAPSKMHZQQTRJ-UHFFFAOYSA-N,NCGC00261259,11841,validation,1.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,,0.0,
|
| 11844 |
-
NCGC00261015-01,OC1=CC=C2C=CC(=O)OC2=C1O,ATEFPOUAMCWAQS-UHFFFAOYSA-N,NCGC00261015,11842,validation,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11845 |
-
NCGC00261309-01,COC(=O)[C@H](NC(=O)C1=CC(=NC2=CC=CC=C12)C3=CC=CC=C3)C4=CC=CC=C4,IUMQXQJZIHWLIN-HSZRJFAPSA-N,NCGC00261309,11843,validation,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0
|
| 11846 |
-
NCGC00261073-01,Cl.CN(C)C(=N)NCCC[C@H](N)C(O)=O,AHSKLSFFKJHWAI-RGMNGODLSA-N,NCGC00261073,11844,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11847 |
-
NCGC00260958-01,CS(O)(=O)=O.NC1=C2N=CN(C3CCCC3)C2=NC=N1,AJMDRSJHCYQPQI-UHFFFAOYSA-N,NCGC00260958,11845,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11848 |
-
NCGC00260752-01,NC(CP(O)(O)=O)C(O)=O,LBTABPSJONFLPO-UHFFFAOYSA-N,NCGC00260752,11846,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11849 |
-
NCGC00261195-01,OC1=C(Br)C=C(C=C2C(=O)NC3=C2C=C(I)C=C3)C=C1Br,LMXYVLFTZRPNRV-UHFFFAOYSA-N,NCGC00261195,11847,validation,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0
|
| 11850 |
-
NCGC00261521-01,OC[C@H]1O[C@H]([C@H](O)C1O)N2C=NC3=C2N=CN=C3SCC4=CC=C(C=C4)[N+]([O-])=O,DYCJFJRCWPVDHY-OPJKZUAWSA-N,NCGC00261521,11848,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0
|
| 11851 |
-
NCGC00261175-01,NC(CCONC(N)=N)C(O)=O,FSBIGDSBMBYOPN-UHFFFAOYSA-N,NCGC00261175,11849,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11852 |
-
NCGC00261445-01,Cl.CN1CCC2(CCN3CCC4=C(OC5=CC=CC=C45)C3C2)N(C)C1=O,ALYCEQJIRFYVGE-UHFFFAOYSA-N,NCGC00261445,11850,validation,,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,
|
| 11853 |
-
NCGC00261927-01,[K+].[S-]C(=S)OC1CC2CC1C3CCCC23,IGULCCCBGBDZKQ-UHFFFAOYSA-M,NCGC00261927,11851,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,,
|
| 11854 |
-
NCGC00260983-01,OC(=O)C1=CC(=O)C=C(N1)C(O)=O,XTLJJHGQACAZMS-UHFFFAOYSA-N,NCGC00260983,11852,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11855 |
-
NCGC00260783-01,Br.CN1CC(C2=C(C1)SC=C2)C3=CC=C(O)C(O)=C3,WUWJEHPRFDIUMV-UHFFFAOYSA-N,NCGC00260783,11853,validation,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11856 |
-
NCGC00261055-01,FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)=C3CCN(CCN4C(=O)C5C=CC=CC5=NC4=S)CC3,ITBAGYWFZWAHMB-UHFFFAOYSA-N,NCGC00261055,11854,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,
|
| 11857 |
-
NCGC00261516-01,CN1C=CN=C1,MCTWTZJPVLRJOU-UHFFFAOYSA-N,NCGC00261516,11855,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11858 |
-
NCGC00260824-01,CC(C)(C)C1=C(CC([NH3+])C([O-])=O)C(O)=NO1,PIXJURSCCVBKRF-UHFFFAOYSA-N,NCGC00260824,11856,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11859 |
-
NCGC00260754-01,COC1=CC=C(CNC(=O)\C=C\C2=CC=C3NC=C(CCN(C)C)C3=C2)C=C1,LBVZWEWTNUDWNS-YRNVUSSQSA-N,NCGC00260754,11857,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11860 |
-
NCGC00261385-01,[H][C@@]12CCCN1C(=O)C3=CC(OC)=CC=C3N4C=NC(C(=O)OCC)=C24,YKYOQIXTECBVBB-AWEZNQCLSA-N,NCGC00261385,11858,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11861 |
-
NCGC00261919-01,Cl.NC[C@@H]1O[C@@H](CC2=C(O)C(O)=CC=C12)C3=CC=CC=C3,PQPGUUQPTSMLKU-YYLIZZNMSA-N,NCGC00261919,11859,validation,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 11862 |
-
NCGC00261287-01,COC1=C(O)C=CC(=C1)C(O)C(O)=O,CGQCWMIAEPEHNQ-UHFFFAOYSA-N,NCGC00261287,11860,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11863 |
-
NCGC00261092-01,[I-].C[N+]1(C)CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3,WWJHRSCUAQPFQO-UHFFFAOYSA-M,NCGC00261092,11861,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 11864 |
-
NCGC00261265-01,Cl.O=S(=O)(N1CCNCC1)C2=CC=CC3=NC=CC=C23,VZWPWOMOZPEKNB-UHFFFAOYSA-N,NCGC00261265,11862,validation,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11865 |
-
NCGC00260702-01,Cl.CN(C)C1=C(Cl)N=C(C(=O)N=C(N)N)C(N)=N1,IIUPTHVVXMBJMQ-UHFFFAOYSA-N,NCGC00260702,11863,validation,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11866 |
-
NCGC00261038-01,[Na+].[Na+].[Na+].[Na+].NC1=NC(Cl)=NC2=C1N=CN2[C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(O)[C@H]3O,JGKMWMQAWOVZHJ-LHFOLCECSA-J,NCGC00261038,11864,validation,0.0,0.0,0.0,0.0,,0.0,1.0,1.0,1.0,0.0,0.0,0.0
|
| 11867 |
-
NCGC00261528-01,FC1=CC(\C=N\N=C\C2=CC(F)=CC=C2)=CC=C1,YYMCVDNIIFNDJK-BEQMOXJMSA-N,NCGC00261528,11865,validation,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11868 |
-
NCGC00260976-01,Cl.CCN1C=NC2=C1N=C(N[C@@H]3CCCC[C@@H]3N)N=C2NC4=CC(Cl)=CC=C4,GDCXPZPXAWTYJM-LDXVYITESA-N,NCGC00260976,11866,validation,,0.0,,,,0.0,,,,0.0,,0.0
|
| 11869 |
-
NCGC00261734-01,[O-][N+](=O)C1=CC=CC(=C1)C(=O)NC2=NC3=CC=CC=C3N2CCN4CCOCC4,QTCFYQHZJIIHBS-UHFFFAOYSA-N,NCGC00261734,11867,validation,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0
|
| 11870 |
-
NCGC00261319-01,OC1=CC(=O)OC(\C=C\C2=CC=C(O)C(O)=C2)=C1,SGJNQVTUYXCBKH-HNQUOIGGSA-N,NCGC00261319,11868,validation,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 11871 |
-
NCGC00261040-01,[H][C@]12[C@H](O)C[C@]3(C)[C@H](CC[C@]3(O)C1CC[C@]4(O)C[C@H](C[C@@H](O)[C@]24CO)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]6COC(=O)C6,ZTFGOPUOTATSAL-RZDJNRSASA-N,NCGC00261040,11869,validation,0.0,0.0,,,1.0,0.0,1.0,0.0,,0.0,1.0,1.0
|
| 11872 |
-
NCGC00261397-01,NC1=NC2=C(N=CC(=O)N2)C(=O)N1,GLKCOBIIZKYKFN-UHFFFAOYSA-N,NCGC00261397,11870,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11873 |
-
NCGC00260922-01,CN1C(=O)\C(=C/C(C)=O)C2=CC=CC=C12,CZKBLHCEDVWPRN-YFHOEESVSA-N,NCGC00260922,11871,validation,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,,1.0
|
| 11874 |
-
NCGC00261485-01,NC(=O)COC1=C(F)C=C(SCCNS(=O)(=O)C2=CC=CC=C2)C=C1F,GTACSIONMHMRPD-UHFFFAOYSA-N,NCGC00261485,11872,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11875 |
-
NCGC00260820-01,CN1C2=C(NC(=N2)C3=CC=C(C=C3)S(O)(=O)=O)C(=O)N(C)C1=O,LXJSJIXZOAMHTG-UHFFFAOYSA-N,NCGC00260820,11873,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11876 |
-
NCGC00261084-01,COC1=C(OC)C(=O)C2=C(C=CC=C2)C1=O,ZEGDFCCYTFPECB-UHFFFAOYSA-N,NCGC00261084,11874,validation,0.0,0.0,,,,0.0,0.0,1.0,,0.0,0.0,
|
| 11877 |
-
NCGC00260916-01,CCCCS(=N)(=O)CCC(N)C(O)=O,KJQFBVYMGADDTQ-UHFFFAOYSA-N,NCGC00260916,11875,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11878 |
-
NCGC00261837-01,[Br-].COC1=CC=C(C=C1)C2=NN(CCCC(O)=O)[C+](N)C=C2,GFZHNFOGCMEYTA-UHFFFAOYSA-N,NCGC00261837,11876,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11879 |
-
NCGC00261724-01,[H][C@](N)(CN1OC(=O)NC1=O)C(O)=O,ASNFTDCKZKHJSW-REOHCLBHSA-N,NCGC00261724,11877,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11880 |
-
NCGC00260900-01,CC(C)(NC(=O)CBr)[C@H]1CCC[C@](C)(C1)NCC(O)COC2=CC=CC=C2CC=C,RTYBGDQNUBLFSW-XIJGOZNCSA-N,NCGC00260900,11878,validation,,0.0,,,0.0,0.0,,1.0,,0.0,,0.0
|
| 11881 |
-
NCGC00261803-01,OC(=O)CCC(=O)N1CCCC1C(O)=O,NEBOPDYAXPDYHQ-UHFFFAOYSA-N,NCGC00261803,11879,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11882 |
-
NCGC00261894-01,[H][C@@]12CC[C@@](O)(C#N)[C@@]1(C)CCC3C2CCC4=CC5=NC6=NC7=CC=CC=C7N6C=C5C[C@]34C,CURMZJGVCAQSTD-RDAXWTIDSA-N,NCGC00261894,11880,validation,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
|
| 11883 |
-
NCGC00260730-01,CCN(C(C)C)C1=C(Cl)N=C(C(=O)N=C(N)N)C(N)=N1,QDERNBXNXJCIQK-UHFFFAOYSA-N,NCGC00260730,11881,validation,,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
|
| 11884 |
-
NCGC00261762-01,Cl.Cl.Cl.Cl.NCCCNCCCCNCCCN,XLDKUDAXZWHPFH-UHFFFAOYSA-N,NCGC00261762,11882,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11885 |
-
NCGC00260771-01,CC1=CC=C(C=C1)S(O)(=O)=O.NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4=C3N=CN=C4N,KEAONEXDJAQJJU-MCDZGGTQSA-N,NCGC00260771,11883,validation,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0
|
| 11886 |
-
NCGC00261027-01,Cl.NCC(O)C1CCCCCCC1,TYIRELDXFZWDBV-UHFFFAOYSA-N,NCGC00261027,11884,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11887 |
-
NCGC00261946-01,OC1=C(O)C=C(\C=C(/C#N)C(=O)C2=CC(O)=C(O)C=C2)C=C1,CANOJKGQDCJDOX-VZUCSPMQSA-N,NCGC00261946,11885,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0
|
| 11888 |
-
NCGC00261303-01,Cl.Cl.[H][C@](C)(N)CC1=CNC=N1,IZHCNQFUWDFPCW-ZJIMSODOSA-N,NCGC00261303,11886,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11889 |
-
NCGC00260825-01,BrC1=C2NC=NC2=C(Br)C(Br)=C1Br,LOEIRDBRYBHAJB-UHFFFAOYSA-N,NCGC00260825,11887,validation,0.0,0.0,0.0,1.0,1.0,0.0,,,,0.0,,0.0
|
| 11890 |
-
NCGC00260842-01,OC1=CC(F)=CC=C1C2=CC=C(O2)\C=C3/SC(=O)NC3=O,OYYVWNDMOQPMGE-SDQBBNPISA-N,NCGC00260842,11888,validation,0.0,,,,1.0,1.0,,,,0.0,1.0,
|
| 11891 |
-
NCGC00261943-01,CCCN1C2=NC(N)=NN2C=C(C)C1=O,UQDVRVNMIJAGRK-UHFFFAOYSA-N,NCGC00261943,11889,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11892 |
-
NCGC00261228-01,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,BPCNGVCAHAIZEE-COPCDDAFSA-N,NCGC00261228,11890,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11893 |
-
NCGC00261561-01,Br.COC1=CC=CC=C1N2CCN(CCCCN3C(=O)C4=CC=CC=C4C3=O)CC2,AXRUEPFPTQYHQD-UHFFFAOYSA-N,NCGC00261561,11891,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11894 |
-
NCGC00261137-01,Cl.Cl.ClC1=CC=C(N=N1)N2CC3CCC(C2)N3,FMBGHZXNKMHVDT-UHFFFAOYSA-N,NCGC00261137,11892,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11895 |
-
NCGC00260748-01,NC1=CC=C2C(=O)NC(=O)C3=C2C1=CC=C3,SSMIFVHARFVINF-UHFFFAOYSA-N,NCGC00260748,11893,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 11896 |
-
NCGC00261088-01,CN(N=O)C1=C(O)C=CC(O)=C1,HCJOLYFWJWJPTJ-UHFFFAOYSA-N,NCGC00261088,11894,validation,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 11897 |
-
NCGC00261249-01,N[C@@H]([C@H](O)C(O)=O)C(O)=O,YYLQUHNPNCGKJQ-LWMBPPNESA-N,NCGC00261249,11895,validation,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11898 |
-
NCGC00261314-01,OCCSC1=C(SCCO)C(=O)C2=CC=CC=C2C1=O,MAASHDQFQDDECQ-UHFFFAOYSA-N,NCGC00261314,11896,validation,,0.0,,1.0,,0.0,,1.0,,1.0,1.0,
|
| 11899 |
-
NCGC00261892-01,OC(=O)\C=C/C(O)=O.CCCN(CCC)C1CC2=CC(OC)=C(OC)C=C2C1,FSIQDESGRQTFNN-BTJKTKAUSA-N,NCGC00261892,11897,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11900 |
-
NCGC00261537-01,[Cl-].C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O,WUFRNEJYZWHXLC-CTERPIQNSA-M,NCGC00261537,11898,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11901 |
-
NCGC00261244-01,OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NC(=N)NC1=CC2=C(NC3=C2C[C@@]4(O)[C@H]5CC6=CC=C(O)C7=C6[C@@]4(CCN5CC8CC8)[C@H]3O7)C=C1,LGXCKWXJRPYRLW-AWCPWCJTSA-N,NCGC00261244,11899,validation,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0
|
| 11902 |
-
NCGC00260941-01,OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N[C@H]4CCC[C@@H]4O)N=CN=C23,GYWXTRVEUURNEW-KOALMESCSA-N,NCGC00260941,11900,validation,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0
|
| 11903 |
-
NCGC00261846-01,CC1=NC(N=NC2=CC=CC=C2)=C(O)C=C1,LOCPVWIREQIGNQ-UHFFFAOYSA-N,NCGC00261846,11901,validation,1.0,0.0,0.0,,0.0,0.0,,1.0,1.0,0.0,1.0,0.0
|
| 11904 |
-
NCGC00261078-01,CN1C(\C=C\C2=CC(Cl)=CC=C2)=NC3=C1C(=O)N(C)C(=O)N3C,WBWFIUAVMCNYPG-BQYQJAHWSA-N,NCGC00261078,11902,validation,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,
|
| 11905 |
-
NCGC00261276-01,Br.NCC1=CC(O)=NO1,OPZOJWHOZRKYQX-UHFFFAOYSA-N,NCGC00261276,11903,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11906 |
-
NCGC00261425-01,OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C3=CC(O)=C(O)C(O)=C3,IKMDFBPHZNJCSN-UHFFFAOYSA-N,NCGC00261425,11904,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0
|
| 11907 |
-
NCGC00261931-01,Cl.C[C@H](N)CC1=CC(=CC=C1)C(F)(F)F,PIDLOFBRTWNFAR-FJXQXJEOSA-N,NCGC00261931,11905,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11908 |
-
NCGC00261836-01,Cl.OC(=O)C1CCCN(CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C1,SNGGBKYQZVAQKA-UHFFFAOYSA-N,NCGC00261836,11906,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11909 |
-
NCGC00260749-01,NC(CCP(O)(O)=O)C(O)=O,DDOQBQRIEWHWBT-UHFFFAOYSA-N,NCGC00260749,11907,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11910 |
-
NCGC00260887-01,CC(\C=C\C1=CC=CC(OC2=CC=C(F)C=C2)=C1)N(O)C(N)=O,UAIYNMRLUHHRMF-AATRIKPKSA-N,NCGC00260887,11908,validation,,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,1.0
|
| 11911 |
-
NCGC00261194-01,CN(C)C1=NC=C2N=CN=C(NC3=CC4=C(C=C3)N(CC5=CC=CC=C5)N=C4)C2=C1,DYYZXRCFCVDSKD-UHFFFAOYSA-N,NCGC00261194,11909,validation,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,
|
| 11912 |
-
NCGC00261074-01,CN1C=NC2=C1C(=O)N(C)C(=O)N2,QUNWUDVFRNGTCO-UHFFFAOYSA-N,NCGC00261074,11910,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11913 |
-
NCGC00261462-01,CC(O)=O.CSC(=N)NCCC[C@H](N)C(O)=O,XUKPZPRDNPUAJY-JEDNCBNOSA-N,NCGC00261462,11911,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11914 |
-
NCGC00260745-01,OS(O)(=O)=O.NCCCCNC(N)=N,PTAYFGHRDOMJGC-UHFFFAOYSA-N,NCGC00260745,11912,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11915 |
-
NCGC00260729-01,CC(=O)NCCC1=CNC2=C1C=C(O)C=C2,MVAWJSIDNICKHF-UHFFFAOYSA-N,NCGC00260729,11913,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11916 |
-
NCGC00261227-01,COC1=C(C=CC(SC)=C1)C(=O)N2CCC(CC3=CC=CC=C3)CC2,OMGLGPKQUFSRNN-UHFFFAOYSA-N,NCGC00261227,11914,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0
|
| 11917 |
-
NCGC00261459-01,[Na+].CC(C)C1=CC=C2N(CC3=CC=C(Cl)C=C3)C(CC(C)(C)C([O-])=O)=C(SC(C)(C)C)C2=C1,CBNCIYNCWVGEKJ-UHFFFAOYSA-M,NCGC00261459,11915,validation,0.0,0.0,,0.0,0.0,0.0,,1.0,0.0,,,
|
| 11918 |
-
NCGC00260930-01,CCC(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC3=CC=CC=C3)=N1,BTIHMVBBUGXLCJ-UHFFFAOYSA-N,NCGC00260930,11916,validation,0.0,0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,
|
| 11919 |
-
NCGC00261360-01,CNC(=O)[C@H]1O[C@H]([C@H](O)C1O)N2C=NC3=C2N=CN=C3NCC4=CC(I)=CC=C4,HUJXGQILHAUCCV-DAHDECFMSA-N,NCGC00261360,11917,validation,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,1.0,0.0,,0.0
|
| 11920 |
-
NCGC00260709-01,N[C@@H](CCC(=O)N[C@@H](CSCC(=O)C1=CC=C(C=C1)N=[N+]=[N-])C(=O)NCC(O)=O)C(O)=O,POHHFIIXXRDDJW-STQMWFEESA-N,NCGC00260709,11918,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11921 |
-
NCGC00261654-01,OC(=O)\C=C/C(O)=O.CC1=CC(=CC=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N,NAEUGRPISCANHO-BTJKTKAUSA-N,NCGC00261654,11919,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11922 |
-
NCGC00261220-01,NS(=O)OC1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,PJALBCRHHXTHAF-UHFFFAOYSA-N,NCGC00261220,11920,validation,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11923 |
-
NCGC00261599-01,OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.O=C1CCCN1CC#CCN2CCCC2.O=C3CCCN3CC#CCN4CCCC4,WLYYOFJEBGHKEC-VQYXCCSOSA-N,NCGC00261599,11921,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11924 |
-
NCGC00261157-01,CS(O)(=O)=O.CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC=C(Cl)C(Cl)=C3,OJPHNZCUXUUVKU-APTPAJQOSA-N,NCGC00261157,11922,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11925 |
-
NCGC00261066-01,CCCN1C2=C(NC(=N2)C3CCCC3)C(=O)N(CCC)C1=O,FFBDFADSZUINTG-UHFFFAOYSA-N,NCGC00261066,11923,validation,1.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11926 |
-
NCGC00261482-01,CS(=N)(=O)CC[C@H](N)C(O)=O,SXTAYKAGBXMACB-DPVSGNNYSA-N,NCGC00261482,11924,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11927 |
-
NCGC00261315-01,Cl.FC1=CC=C(CN(C2=NCCN2)C3=C(Cl)C=CC=C3Cl)C=C1,IXKVFIDYPJXJSS-UHFFFAOYSA-N,NCGC00261315,11925,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11928 |
-
NCGC00261466-01,COC1=CC=C(CN=O)C(=C1)C(=O)CCNC(C)=O,WLVZUUWIKSBNKY-UHFFFAOYSA-N,NCGC00261466,11926,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11929 |
-
NCGC00261402-01,CC1(C)CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O,QZPQTZZNNJUOLS-UHFFFAOYSA-N,NCGC00261402,11927,validation,0.0,0.0,,,,0.0,0.0,,,0.0,1.0,0.0
|
| 11930 |
-
NCGC00261105-01,[H][C@]12COC(=O)[C@]1([H])[C@H](C3=CC(OC)=C(O)C(OC)=C3)C4=C(C=C5OCOC5=C4)[C@H]2O[C@]6([H])O[C@]7([H])CO[C@@H](C)O[C@@]7(O)C[C@H]6O,XHGUFHFDJMCVEN-NFKZXDEVSA-N,NCGC00261105,11928,validation,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0
|
| 11931 |
-
NCGC00261688-01,COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3,KYWCWBXGRWWINE-UHFFFAOYSA-N,NCGC00261688,11929,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11932 |
-
NCGC00261960-01,COC1=C(C=CC=C1)N2CCN(CCCNC3=C(C)C(=O)N(C)C(=O)N3C)CC2,HIHZDNKKIUQQSC-UHFFFAOYSA-N,NCGC00261960,11930,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11933 |
-
NCGC00260776-01,N[C@@H](CCCC(O)=O)C(O)=O,OYIFNHCXNCRBQI-BYPYZUCNSA-N,NCGC00260776,11931,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11934 |
-
NCGC00260746-01,Cl.NCCC1=CNC2=C1C=CC=C2,KDFBGNBTTMPNIG-UHFFFAOYSA-N,NCGC00260746,11932,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11935 |
-
NCGC00261759-01,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)CC[C@]4([H])[C@@](C)(CCC[C@@]24C)C(O)=O,QFVOYBUQQBFCRH-VQSWZGCSSA-N,NCGC00261759,11933,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11936 |
-
NCGC00261318-01,NC(CC1=C(O)C=C(O)C(O)=C1)C(O)=O,YLKRUSPZOTYMAT-UHFFFAOYSA-N,NCGC00261318,11934,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11937 |
-
NCGC00261936-01,COC1=C(O)C(I)=CC(\C=C(/C#N)C(=O)C2=CC(O)=C(O)C=C2)=C1,HSRMHXWCTRFVHK-NYYWCZLTSA-N,NCGC00261936,11935,validation,1.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,,1.0
|
| 11938 |
-
NCGC00261606-01,Cl.Cl.CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(OC4=CC=CN=C4C)C=C3,GCMNSEILNIPNSX-UHFFFAOYSA-N,NCGC00261606,11936,validation,0.0,0.0,,,,0.0,0.0,,,0.0,,
|
| 11939 |
-
NCGC00261120-01,Cl.[H][C@@]12CC3=C(C(O)=C(O)C=C3)C4=C1C(CCN2CCC)=CC=C4,PCOQOGIDTIFQAM-XFULWGLBSA-N,NCGC00261120,11937,validation,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
|
| 11940 |
-
NCGC00260755-01,Cl.Cl.NC(=N)C1=CC=C(N)C=C1,GHEHNICLPWTXJC-UHFFFAOYSA-N,NCGC00260755,11938,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11941 |
-
NCGC00260849-01,C[C@H]1CCC\C=C\C2C[C@H](O)C[C@@]2(O)C\C=C\C(=O)O1,YARPKTMEHCQHGA-JPXKWFFHSA-N,NCGC00260849,11939,validation,0.0,0.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,0.0
|
| 11942 |
-
NCGC00261143-01,NCCCCCCCCCCN,YQLZOAVZWJBZSY-UHFFFAOYSA-N,NCGC00261143,11940,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11943 |
-
NCGC00260919-01,CN(C)S(=O)(=O)C1=C(C)C=CC(=C1)[N+]([O-])=O,IFIUFCJFLGCQPH-UHFFFAOYSA-N,NCGC00260919,11941,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11944 |
-
NCGC00261218-01,CNC(=O)C1=CC2=C(NC3=CC=CC=C23)C=N1,QMCOPDWHWYSJSA-UHFFFAOYSA-N,NCGC00261218,11942,validation,,0.0,0.0,,1.0,1.0,0.0,,0.0,0.0,,0.0
|
| 11945 |
-
NCGC00261031-01,FC1=CC=C(C=C1)C(=O)CCCN2CCC(C=C2)N3C(=O)NC4=C3C=CC=C4,NDNUAUXWPVQUQH-UHFFFAOYSA-N,NCGC00261031,11943,validation,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11946 |
-
NCGC00261316-01,Cl.CC1=NN=C(C2=CC=C(N)C=C2)C3=C(C1)C=C4OCOC4=C3,RUBSCPARMVJNKX-UHFFFAOYSA-N,NCGC00261316,11944,validation,,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11947 |
-
NCGC00261102-01,CCCN1C2=C(N(C)C=N2)C(=O)N(CCC)C1=O,QVAYTZAGDQIWMB-UHFFFAOYSA-N,NCGC00261102,11945,validation,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11948 |
-
NCGC00261082-01,CN(C)C(=O)\N=N\C(=O)N(C)C,VLSDXINSOMDCBK-BQYQJAHWSA-N,NCGC00261082,11946,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11949 |
-
NCGC00260868-01,CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)\C=C\C#N,VHKZGNPOHPFPER-ONNFQVAWSA-N,NCGC00260868,11947,validation,,0.0,,,1.0,0.0,1.0,1.0,0.0,1.0,,0.0
|
| 11950 |
-
NCGC00260726-01,OC(=O)C1CCCNC1,XJLSEXAGTJCILF-UHFFFAOYSA-N,NCGC00260726,11948,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0
|
| 11951 |
-
NCGC00261344-01,OC(=O)\C=C\C(O)=O.C[C@H](N)CN1CCC2=CC=C(Br)C=C12.C[C@H](N)CN3CCC4=CC=C(Br)C=C34,OVMCXOXPVJBUSU-SQWFREPVSA-N,NCGC00261344,11949,validation,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0
|
| 11952 |
-
NCGC00261253-01,NNC(=O)C1=CC=C(O)C=C1,ZMZGIVVRBMFZSG-UHFFFAOYSA-N,NCGC00261253,11950,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11953 |
-
NCGC00261100-01,Br.NC1CCC2=C(C1)C=C(O)C(O)=C2,ZGHHIOBQEXZBAG-UHFFFAOYSA-N,NCGC00261100,11951,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11954 |
-
NCGC00261345-01,Cl.Cl.CC(C)C1=C2C[C@@](CCN(C)CCCC3=NC4=C(N3)C=CC=C4)(CCC2=CC(F)=C1)OC(=O)C5CC5,RHXQMLWWDYVAER-ARIINYJRSA-N,NCGC00261345,11952,validation,,0.0,,,0.0,0.0,,1.0,,,1.0,0.0
|
| 11955 |
-
NCGC00260804-01,NC1(CCC2=C1C=CC(=C2)C(O)=O)C(O)=O,LSTPKMWNRWCNLS-UHFFFAOYSA-N,NCGC00260804,11953,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11956 |
-
NCGC00261231-01,COC1=CC2=C(N3C(S(CC4=C(C(OC)=C(C=N4)C)C)=O[Mg]35O=S(C6=NC7=C(N56)C=CC(OC)=C7)CC8=C(C(OC)=C(C=N8)C)C)=N2)C=C1,KWORUUGOSLYAGD-UHFFFAOYSA-N,NCGC00261231,11954,validation,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 11957 |
-
NCGC00261111-01,OC1=C(C=CC=C1)N2CC=C(NC2=O)C3=CC(=CC=C3)N(=O)=O,RCEFMOGVOYEGJN-UHFFFAOYSA-N,NCGC00261111,11955,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
|
| 11958 |
-
NCGC00261632-01,O=C1NC(=O)\C(S1)=C\C2=CC=C3N=CC=NC3=C2,SQWZFLMPDUSYGV-POHAHGRESA-N,NCGC00261632,11956,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
|
| 11959 |
-
NCGC00261857-01,N[C@@H]([C@H](CC1=CC=CC=C1)C(O)=O)C(O)=O,KMVYGTIPJNGNRD-IUCAKERBSA-N,NCGC00261857,11957,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11960 |
-
NCGC00261729-01,OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)C2=CC=CC=C2F,RQPAUNZYTYHKHA-UHFFFAOYSA-N,NCGC00261729,11958,validation,0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,
|
| 11961 |
-
NCGC00260924-01,COC1=CC2=C(C=C1)N(CC3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O,ZCEPWIDYPWMCOY-UHFFFAOYSA-N,NCGC00260924,11959,validation,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
|
| 11962 |
-
NCGC00261801-01,[Cl-].CCCCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C,YSVYWVPJJXVIFM-UHFFFAOYSA-N,NCGC00261801,11960,validation,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0
|
| 11963 |
-
NCGC00261296-01,OC1=CC=C(CCNC2=CC=C(NCCC3=CC=C(O)C=C3)C4=C2C(=O)C5=CC=CC=C5C4=O)C=C1,UUJHFIBEJJLZBF-UHFFFAOYSA-N,NCGC00261296,11961,validation,0.0,0.0,,,,0.0,0.0,,0.0,0.0,,0.0
|
| 11964 |
-
NCGC00261508-01,OC(=O)\C=C/C(O)=O.CC(N)CC1=CNC2=C1C=C(O)C=C2,YQNHFSXRABPJLP-BTJKTKAUSA-N,NCGC00261508,11962,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11965 |
-
NCGC00261457-01,I.CC(C)C(N)COC1=C(C)C=CC=C1C,AQLAXCGHPBMFIJ-UHFFFAOYSA-N,NCGC00261457,11963,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 11966 |
-
NCGC00261695-01,OC(=O)\C=C/C(O)=O.[O-][N+](=O)C1=CC2=C(C=C1)N=C(C=C2)N3CCNCC3,LXOHMGALVZOYRF-BTJKTKAUSA-N,NCGC00261695,11964,validation,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
|
| 11967 |
-
NCGC00260838-01,NC1=CC=C(N2C(=O)C3=CC=CC=C3C2=O)C(Cl)=C1,DRZDMSPFGPTPER-UHFFFAOYSA-N,NCGC00260838,11965,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11968 |
-
NCGC00260697-01,NC1=NC2=C(N=CN2[C@@H]3O[C@H](CO)C(O)[C@H]3O)C(SCC4=CC=C(C=C4)[N+]([O-])=O)=N1,BRSNNJIJEZWSBU-PNMPEKGYSA-N,NCGC00260697,11966,validation,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0
|
| 11969 |
-
NCGC00261829-01,ClC1=CC=C(C=C1)N2CCN(CC3=NN4C=CC=CC4=C3)CC2,DTRXURJDKOYCCD-UHFFFAOYSA-N,NCGC00261829,11967,validation,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,1.0
|
| 11970 |
-
NCGC00261518-01,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C3=C(C)C=CC=C3)S(=O)ON,RECBNDOXLFOHMR-UHFFFAOYSA-N,NCGC00261518,11968,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11971 |
-
NCGC00261661-01,NC1=NC(NC2=CC=CC=C2)=NC3=C1N=CN3[C@@H]4O[C@H](CO)C(O)[C@H]4O,SCNILGOVBBRMBK-IORQEMBQSA-N,NCGC00261661,11969,validation,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0
|
| 11972 |
-
NCGC00261016-01,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3NC4CCCCC4,SZBULDQSDUXAPJ-XNIJJKJLSA-N,NCGC00261016,11970,validation,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0
|
| 11973 |
-
NCGC00260855-01,Cl.CN(C)CC\C=C1\C2=C(SC3=C1C=CC(Cl)=C3)C=CC=C2,CQGGAEQZECUEBF-KIUKIJHYSA-N,NCGC00260855,11971,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 11974 |
-
NCGC00261359-01,C[C@]1(CC2=CC(OCC(O)=O)=C(Cl)C(Cl)=C2C1=O)C3CCCC3,RNOJGTHBMJBOSP-KRWDZBQOSA-N,NCGC00261359,11972,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11975 |
-
NCGC00261622-01,[Na+].[Na+].[Na+].[Na+].CC1=C(O)C(C=O)=C(COP([O-])([O-])=O)C(=N1)\N=N/C2=CC3=C(C=C(C=C3S([O-])(=O)=O)[N+]([O-])=O)C(=C2)S([O-])(=O)=O,XHWIRFKQZFSILU-GSYLNVQSSA-J,NCGC00261622,11973,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11976 |
-
NCGC00261035-01,CC1(C)CCC=[N+]1[O-],VCUVETGKTILCLC-UHFFFAOYSA-N,NCGC00261035,11974,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11977 |
-
NCGC00260819-01,NC1CCN(O)C1=O,HCKUBNLZMKAEIN-UHFFFAOYSA-N,NCGC00260819,11975,validation,0.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11978 |
-
NCGC00260699-01,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN3C4=C(NC=N4)C(=O)N(C)C3=O,FQPFAHBPWDRTLU-UHFFFAOYSA-N,NCGC00260699,11976,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11979 |
-
NCGC00261421-01,OC(C(O)C(O)=O)C(O)=O.CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC=C(Cl)C(Cl)=C3,DMBKHRMAGYYBJM-URBRKQAFSA-N,NCGC00261421,11977,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11980 |
-
NCGC00261386-01,NC(=O)C1=CC=C2NC=CC2=C1,GQMYQEAXTITUAE-UHFFFAOYSA-N,NCGC00261386,11978,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11981 |
-
NCGC00261685-01,Cl.O=C(CCCCCN1CCN(CC1)C2=CC=CC=C2C3=CC=CC=C3)NC4CCCC5=CC=CC=C45,XNDUOTNYUWDFKR-UHFFFAOYSA-N,NCGC00261685,11979,validation,0.0,0.0,,0.0,0.0,0.0,,,0.0,0.0,,
|
| 11982 |
-
NCGC00261712-01,Cl.NCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12,VWAGIWCLJAQLAL-UHFFFAOYSA-N,NCGC00261712,11980,validation,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 11983 |
-
NCGC00261467-01,COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1,XJQPQKLURWNAAH-UHFFFAOYSA-N,NCGC00261467,11981,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 11984 |
-
NCGC00260967-01,CN1C=C(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)C3=C1C=CC=C3,MOZPSIXKYJUTKI-UHFFFAOYSA-N,NCGC00260967,11982,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11985 |
-
NCGC00260985-01,CCOC(=O)C12CC1\C(=N\O)C3=CC=CC=C3O2,FXCTZFMSAHZQTR-SDNWHVSQSA-N,NCGC00260985,11983,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 11986 |
-
NCGC00261225-01,NC(=N)N[C@@H](CCC(O)=O)C(O)=O,RHVVRMJOHATSPD-VKHMYHEASA-N,NCGC00261225,11984,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11987 |
-
NCGC00261905-01,Cl.COC1=C(OC)C=C(CCN(C)CCC2=CC(OC)=C(OC)C=C2)C=C1,GYBONEHHSUABAO-UHFFFAOYSA-N,NCGC00261905,11985,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0
|
| 11988 |
-
NCGC00260765-01,NCCCP(O)(O)=O,GSZQTIFGANBTNF-UHFFFAOYSA-N,NCGC00260765,11986,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11989 |
-
NCGC00260701-01,CCN1C(=O)N=C(C2=CC=CC(Cl)=C2)C3=CC=C(CC)N=C13,MNHXYNNKDDXKNP-UHFFFAOYSA-N,NCGC00260701,11987,validation,1.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,,0.0
|
| 11990 |
-
NCGC00260741-01,NN1N=NC2=CC=CC=C12,JCXKHYLLVKZPKE-UHFFFAOYSA-N,NCGC00260741,11988,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11991 |
-
NCGC00261855-01,NS(=O)(=O)C#CC1=CC=CC=C1,ZZUZYEMRHCMVTB-UHFFFAOYSA-N,NCGC00261855,11989,validation,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,1.0
|
| 11992 |
-
NCGC00260843-01,O=C1NC(=O)C2=NC3=CC=CC=C3N=C2N1,HAUGRYOERYOXHX-UHFFFAOYSA-N,NCGC00260843,11990,validation,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0
|
| 11993 |
-
NCGC00260895-01,OC(=O)C(F)(F)F.CC1=C(N)C=CC(CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(O)=O)=C1,KOWDWKYVRXDNNM-SNYZSRNZSA-N,NCGC00260895,11991,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11994 |
-
NCGC00261358-01,[H][C@](N)(CC1=CC=C(O)C(I)=C1)C(O)=O,UQTZMGFTRHFAAM-ZETCQYMHSA-N,NCGC00261358,11992,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11995 |
-
NCGC00261957-01,OC1=CC=C2C=CC=CC2=C1SSC3=C4C=CC=CC4=CC=C3O,RFAXLXKIAKIUDT-UHFFFAOYSA-N,NCGC00261957,11993,validation,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0
|
| 11996 |
-
NCGC00260861-01,[Br-].[H][C@]1(OC(=O)C2=C1C=CC3=C2OCO3)[C@]4([H])C5=C(CC[N+]4(C)C)C=C6OCOC6=C5,BWXCECYGGMGBHD-GRTNUQQKSA-M,NCGC00260861,11994,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11997 |
-
NCGC00261920-01,COC1=CC=C2C3CC[C@]4(C)[C@H](CCC4C3CCC2=C1)NCCCCCCN5C(=O)C=CC5=O,LUFAORPFSVMJIW-LDFSQWPGSA-N,NCGC00261920,11995,validation,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11998 |
-
NCGC00261256-01,Cl.OC(=O)C1=CCCNC1,FGNUNVVTHHKDAM-UHFFFAOYSA-N,NCGC00261256,11996,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11999 |
-
NCGC00260906-01,[H][C@](N)(CCS(=N)(=O)CCCC)C(O)=O,KJQFBVYMGADDTQ-CVSPRKDYSA-N,NCGC00260906,11997,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12000 |
-
NCGC00261515-01,O=C1OC(=O)C2C3CCC(O3)C12,JAABVEXCGCXWRR-UHFFFAOYSA-N,NCGC00261515,11998,validation,0.0,0.0,0.0,0.0,1.0,0.0,,,1.0,0.0,0.0,0.0
|
| 12001 |
-
NCGC00260901-01,Br.[H][C@@]1(CN(CC=C)CCC2=C1C=C(O)C(O)=C2Br)C3=CC=CC=C3,CTAUBYSSTAODOD-PKLMIRHRSA-N,NCGC00260901,11999,validation,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0
|
| 12002 |
-
NCGC00261017-01,OC(=O)\C=C/C(O)=O.CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C=CC=C24,ZBPAHEUAJMCLRD-BTJKTKAUSA-N,NCGC00261017,12000,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0
|
| 12003 |
-
NCGC00261512-01,[Na+].OC1C(CC([O-])=O)CCCC2=C1C=CC=C2,ZCIFURZBRHITAI-UHFFFAOYSA-M,NCGC00261512,12001,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12004 |
-
NCGC00261453-01,Cl.CC(C)(CCP(O)(O)=O)C(O)=O,BCLBHEQMAQXMBH-UHFFFAOYSA-N,NCGC00261453,12002,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12005 |
-
NCGC00260975-01,ClCC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,OYHLRJGDELITAF-INIZCTEOSA-N,NCGC00260975,12003,validation,,0.0,,,0.0,0.0,,,,0.0,1.0,1.0
|
| 12006 |
-
NCGC00261847-01,Br.OC1=CC2=C(CCNCC2C3=CC=CC=C3)C(Cl)=C1O,RMIJGBMRNYUZRG-UHFFFAOYSA-N,NCGC00261847,12004,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12007 |
-
NCGC00261428-01,OC(=O)C(O)=O.CNCCC1=CNC2=C1C=C(O)C=C2,DYOZWAJOUTVNAF-UHFFFAOYSA-N,NCGC00261428,12005,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12008 |
-
NCGC00261258-01,NCCS(O)=O,VVIUBCNYACGLLV-UHFFFAOYSA-N,NCGC00261258,12006,validation,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12009 |
-
NCGC00261806-01,CN(C)C1=CC=C(C=C1)\C=C2/C(=O)NC3=CC=CC=C23,UAKWLVYMKBWHMX-PTNGSMBKSA-N,NCGC00261806,12007,validation,1.0,,0.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0
|
| 12010 |
-
NCGC00261148-01,CC[C@@H]1CC2=CC(O)=CC=C2C3=C1C4=C(C[C@H]3CC)C=C(O)C=C4,MASYAWHPJCQLSW-ZIAGYGMSSA-N,NCGC00261148,12008,validation,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,
|
| 12011 |
-
NCGC00260966-01,[Zn++].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C([O-])=O)C([O-])=O,TVMXJQZBKOMFQK-OOARYINLSA-L,NCGC00260966,12009,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12012 |
-
NCGC00261733-01,[O-][N+](=O)C1=CC=C2C=CS(=O)(=O)C2=C1,ZRRGOUHITGRLBA-UHFFFAOYSA-N,NCGC00261733,12010,validation,0.0,0.0,0.0,,0.0,1.0,,0.0,1.0,,1.0,
|
| 12013 |
-
NCGC00261449-01,COCC1=NC2=C(N1)N(CC(C)C)C(=O)N(C)C2=O,NBLBCGUCPBXKOV-UHFFFAOYSA-N,NCGC00261449,12011,validation,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12014 |
-
NCGC00261202-01,Cl.C1C[C@@H](NC2=NC3=CC=CC=C3N2)C4=C(C1)C=CC=C4,VWEKCDTXUUPBNA-PFEQFJNWSA-N,NCGC00261202,12012,validation,1.0,0.0,,0.0,0.0,,,1.0,0.0,,1.0,
|
| 12015 |
-
NCGC00261902-01,N\C(SC1=CC=CC=C1N)=C(C#N)\C(C#N)=C(\N)SC2=C(N)C=CC=C2,DVEXZJFMOKTQEZ-WHYMJUELSA-N,NCGC00261902,12013,validation,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,1.0
|
| 12016 |
-
NCGC00261051-01,Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O,PZGVJCJRMKIVLJ-DEVUXVJFSA-N,NCGC00261051,12014,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12017 |
-
NCGC00261498-01,OC(=O)\C=C/C(O)=O.CC1=C(CCN)C2=C(N1)C=CC(O)=C2,KFEAUMZKRNJEDU-BTJKTKAUSA-N,NCGC00261498,12015,validation,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12018 |
-
NCGC00261208-01,[H][C@]12N(C)CC[C@@]1(C)C3=CC(OC(=O)NC4=CC=CC=C4)=CC=C3N2C,PBHFNBQPZCRWQP-QUCCMNQESA-N,NCGC00261208,12016,validation,,0.0,0.0,,1.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0
|
| 12019 |
-
NCGC00261124-01,CC1=C(CC#N)N2C=CC=C(OCC3=CC=CC=C3)C2=N1,PYKJFEPAUKAXNN-UHFFFAOYSA-N,NCGC00261124,12017,validation,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 12020 |
-
NCGC00261476-01,Cl.ClC1=CC=C(C=C1)N2CCN(CC3=CNC4=C3C=CC=N4)CC2,GFFJYISJZJIKAF-UHFFFAOYSA-N,NCGC00261476,12018,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
|
| 12021 |
-
NCGC00261709-01,OC1=CC=C(\C=C\C2=CC=C(\C=C\C3=CC=C(O)C=C3)C(Br)=C2)C=C1,OXPHQQMZTXMEGO-RJTULKDBSA-N,NCGC00261709,12019,validation,0.0,0.0,1.0,1.0,0.0,1.0,1.0,,0.0,1.0,,1.0
|
| 12022 |
-
NCGC00261923-01,N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O,WZNJWVWKTVETCG-YFKPBYRVSA-N,NCGC00261923,12020,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12023 |
-
NCGC00261741-01,Cl.CN1CCC2=CC=CC(Cl)=C2CC1,JKQKVNMNAIFCFS-UHFFFAOYSA-N,NCGC00261741,12021,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12024 |
-
NCGC00261233-01,COC(=O)C1=C(C)NC(C)=C1C(=O)C2=C(CC3=CC=CC=C3)C=CC=C2,MDMWHKZANMNXTF-UHFFFAOYSA-N,NCGC00261233,12022,validation,1.0,0.0,0.0,1.0,0.0,0.0,,1.0,0.0,0.0,,0.0
|
| 12025 |
-
NCGC00260778-01,[Na+].[Na+].[Na+].CSC1=NC(N)=C2N=CN([C@@H]3O[C@H](COP([O-])(=O)OP([O-])([O-])=O)C(O)[C@H]3O)C2=N1,DYNGCIHMNWOBSU-NREAUEGZSA-K,NCGC00260778,12023,validation,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
|
| 12026 |
-
NCGC00261283-01,OC(=O)C(O)=O.OC(=O)C(O)=O.CNCCC1=CNC(CCC(C2=CC=CC=C2)C3=CC=CC=C3)=N1,ZKOVWJDRJCVMKH-UHFFFAOYSA-N,NCGC00261283,12024,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,,,0.0
|
| 12027 |
-
NCGC00261728-01,Cl.NC(=O)C1=CC=C(OCC(O)CN2CCC(=CC2)C3=CC=C(F)C=C3)C=C1,MQOXWHKUQOFFJW-UHFFFAOYSA-N,NCGC00261728,12025,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12028 |
-
NCGC00261282-01,[O-][N+](=O)\C=C\C1=CC2=C(OCO2)C=C1,KFLWBZPSJQPRDD-ONEGZZNKSA-N,NCGC00261282,12026,validation,,0.0,0.0,,0.0,0.0,0.0,,0.0,1.0,,
|
| 12029 |
-
NCGC00261020-01,Cl.COC1=CC=CC(OC)=C1OCCNCC2COC3=C(O2)C=CC=C3,KAHMEWANVDFFCQ-UHFFFAOYSA-N,NCGC00261020,12027,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12030 |
-
NCGC00261951-01,Cl.CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC=C(Cl)C(Cl)=C3,KGMMGVIYOHGOKQ-APTPAJQOSA-N,NCGC00261951,12028,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0
|
| 12031 |
-
NCGC00260695-01,CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,XJLATMLVMSFZBN-VYDXJSESSA-N,NCGC00260695,12029,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 12032 |
-
NCGC00261723-01,Cl.[H][C@@]12COC3=CC=C(O)C=C3[C@@]1([H])OCCN2CCC,DCFXOTRONMKUJB-QMDUSEKHSA-N,NCGC00261723,12030,validation,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12033 |
-
NCGC00261216-01,CC1=C2C=CN=CC2=C(C)C3=C1NC4=C3C=CC=C4,CTSPAMFJBXKSOY-UHFFFAOYSA-N,NCGC00261216,12031,validation,1.0,0.0,1.0,1.0,1.0,,1.0,1.0,0.0,0.0,,1.0
|
| 12034 |
-
NCGC00260894-01,Cl.ClC1=C2C=CC=C(C2=CC=C1)S(=O)(=O)N3CCCNCC3,ZNRYCIVTNLZOGI-UHFFFAOYSA-N,NCGC00260894,12032,validation,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 12035 |
-
NCGC00260794-01,ClC1=NC=CC2=C3C=CC=CC3=CC=C12,SHQLTRRYZVBEMR-UHFFFAOYSA-N,NCGC00260794,12033,validation,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,
|
| 12036 |
-
NCGC00260885-01,NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O,WOCXQMCIOTUMJV-UHFFFAOYSA-N,NCGC00260885,12034,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12037 |
-
NCGC00261323-01,Br.[H][C@]1(CCC2=CC=CC(O)=C2C1)N(CCC)CCC,BATPBOZTBNNDLN-PFEQFJNWSA-N,NCGC00261323,12035,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12038 |
-
NCGC00261288-01,Cl.OCC1=CNC=N1,WFNASTYGEKUMIY-UHFFFAOYSA-N,NCGC00261288,12036,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12039 |
-
NCGC00260744-01,CCS(=O)(=O)NC1=CC(=CC=C1)C(C2=CN=CN2)=C3CCCCC3,MTZVJHSZYMWIAG-UHFFFAOYSA-N,NCGC00260744,12037,validation,1.0,0.0,,1.0,0.0,,0.0,1.0,0.0,,0.0,0.0
|
| 12040 |
-
NCGC00261490-01,OC(=O)C(=C\C1=C(NC2=CC(Cl)=CC(Cl)=C12)C(O)=O)\C3=CC=CC=C3,LPWVUDLZUVBQGP-DHZHZOJOSA-N,NCGC00261490,12038,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12041 |
-
NCGC00261059-01,[H][C@@](N)(C(O)=O)[C@@]1([H])C[C@]1([H])C(O)=O,GZOVEPYOCJWRFC-HZLVTQRSSA-N,NCGC00261059,12039,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12042 |
-
NCGC00260954-01,OC1=CC=C(\C=C\C(=O)OCCC2=CC=CC=C2)C=C1O,SWUARLUWKZWEBQ-VQHVLOKHSA-N,NCGC00260954,12040,validation,,0.0,0.0,,,1.0,0.0,0.0,1.0,,,1.0
|
| 12043 |
-
NCGC00261346-01,OC(C(O)C(O)=O)C(O)=O.CC(C(O)C1=CC=C(O)C=C1)N2CCC(CC3=CC=CC=C3)CC2.CC(C(O)C4=CC=C(O)C=C4)N5CCC(CC6=CC=CC=C6)CC5,DMPRDSPPYMZQBT-UHFFFAOYSA-N,NCGC00261346,12041,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 12044 |
-
NCGC00261135-01,NC1=C2C(=CN(C3CCCC3)C2=NC=N1)C4=CC=C(OC5=CC=CC=C5)C=C4,FMETVQKSDIOGPX-UHFFFAOYSA-N,NCGC00261135,12042,validation,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,1.0,
|
| 12045 |
-
NCGC00261305-01,Br.Br.CN(C)CCCC1=CC(=CC=C1O)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3,RDAZGSSTKFYEKH-UHFFFAOYSA-N,NCGC00261305,12043,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 12046 |
-
NCGC00261703-01,CC1=CC=C(C=C1)S(=O)(=O)\C=C\C#N,DOEWDSDBFRHVAP-KRXBUXKQSA-N,NCGC00261703,12044,validation,0.0,0.0,,,0.0,0.0,1.0,1.0,,,,0.0
|
| 12047 |
-
NCGC00261140-01,Br.[H][C@@]12CC3=C(C(O)=C(O)C=C3)C4=C1C(CCN2CCC)=CC(O)=C4,KIAIFHTWTMKEDI-XFULWGLBSA-N,NCGC00261140,12045,validation,1.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0
|
| 12048 |
-
NCGC00260764-01,NCC(O)(CS(O)(=O)=O)C1=CC=C(Cl)C=C1,WBSMZVIMANOCNX-UHFFFAOYSA-N,NCGC00260764,12046,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12049 |
-
NCGC00261275-01,[Br-].CC(C)[N+]1(C)C2CCC1CC(C2)C(=O)OC(CO)C3=CC=CC=C3,KHJWBJGPMNBTFH-UHFFFAOYSA-M,NCGC00261275,12047,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12050 |
-
NCGC00261784-01,Cl.COC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C1,KBPZBOSJIZEELA-UHFFFAOYSA-N,NCGC00261784,12048,validation,1.0,0.0,,1.0,0.0,,,1.0,0.0,,,1.0
|
| 12051 |
-
NCGC00261652-01,NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1,VSGNGLJPOGUDON-UHFFFAOYSA-N,NCGC00261652,12049,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12052 |
-
NCGC00261086-01,FC1=CC=C(C=C1)C2=C(NC(=N2)C3=CC=C(C=C3)N(=O)=O)C4=CC=NC=C4,BGIYKDUASORTBB-UHFFFAOYSA-N,NCGC00261086,12050,validation,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,1.0,0.0
|
| 12053 |
-
NCGC00261468-01,CCCOC(=O)C1=C(N=C(CC)C(C(=O)SCC)=C1CCC)C2=CC=CC=C2,UUSHFEVEROROSP-UHFFFAOYSA-N,NCGC00261468,12051,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
|
| 12054 |
-
NCGC00260996-01,Cl.COC(=O)C(N)CC1=CC=C(Cl)C=C1,GCBCWTWQAFLKJG-UHFFFAOYSA-N,NCGC00260996,12052,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12055 |
-
NCGC00261317-01,COC1=C(O)C=CC(CC(O)=O)=C1,QRMZSPFSDQBLIX-UHFFFAOYSA-N,NCGC00261317,12053,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12056 |
-
NCGC00261138-01,CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=C1C=CC=C2)C3=CC=C(F)C=C3,VUWXAQFLTSBUDB-UHFFFAOYSA-N,NCGC00261138,12054,validation,0.0,1.0,,1.0,0.0,0.0,0.0,,0.0,0.0,,1.0
|
| 12057 |
-
NCGC00261292-01,Cl.NCCC1=CNC2=C1C=C(O)C=C2,MDIGAZPGKJFIAH-UHFFFAOYSA-N,NCGC00261292,12055,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12058 |
-
NCGC00261245-01,Cl.Cl.C(CN1CCN(CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CC1)CC4=CC=CC=C4,NQWRSILGEXNJIT-UHFFFAOYSA-N,NCGC00261245,12056,validation,0.0,0.0,0.0,,,0.0,0.0,,,,,
|
| 12059 |
-
NCGC00260828-01,CC(\C=C\C=C(C)\C=C\C1=C(C)C(O)C(=O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)C(=O)CC2(C)C,RQWOHGAQECLWCJ-LGRNBLSQSA-N,NCGC00260828,12057,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12060 |
-
NCGC00260687-01,COC1=CC=C2NC3=C(CCNC3)C2=C1,QYMDEOQLJUUNOF-UHFFFAOYSA-N,NCGC00260687,12058,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 12061 |
-
NCGC00261465-01,[Na+].[Na+].[Na+].CC1=C(O)C(C=O)=C(COP([O-])([O-])=O)C(=N1)\N=N\C2=CC=C(C=C2)C([O-])=O,VCUDBCPCDKEAKO-GLCFPVLVSA-K,NCGC00261465,12059,validation,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
|
|
|
| 11763 |
NCGC00254936-01,S=C1NCCN1,PDQAZBWRQCGBEV-UHFFFAOYSA-N,NCGC00254936-01,11761,training,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11764 |
NCGC00254571-01,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,LCCNCVORNKJIRZ-UHFFFAOYSA-N,NCGC00254571-01,11762,training,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11765 |
NCGC00256198-01,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,IMQFZQVZKBIPCQ-UHFFFAOYSA-N,NCGC00256198-01,11763,training,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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|
tox21_validation.csv
ADDED
|
@@ -0,0 +1,297 @@
|
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|
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|
|
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|
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|
|
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|
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|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ID,smiles,inchikey,sdftitle,order,set,NR-AhR,NR-AR,NR-AR-LBD,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53
|
| 2 |
+
NCGC00261443-01,CNC1=C2N=CN([C@@H]3O[C@H](CO)C(O)[C@H]3O)C2=NC=N1,VQAYFKKCNSOZKM-ZBRPYKLVSA-N,NCGC00261443,11764,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
|
| 3 |
+
NCGC00261600-01,OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1,CDRPUGZCRXZLFL-OWOJBTEDSA-N,NCGC00261600,11765,validation,,0.0,0.0,,1.0,,0.0,,1.0,,,1.0
|
| 4 |
+
NCGC00260926-01,[Cl-].COC1=CC=C2C3=CC=C4C=C5OCOC5=CC4=C3[N+](C)=CC2=C1OC,WEEFNMFMNMASJY-UHFFFAOYSA-M,NCGC00260926,11766,validation,1.0,0.0,,,0.0,,,1.0,,1.0,,0.0
|
| 5 |
+
NCGC00261266-01,Br.CC1=C(CC(N)C(O)=O)C(O)=NO1,KUAHVIUZGLGASU-UHFFFAOYSA-N,NCGC00261266,11767,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 6 |
+
NCGC00261897-01,NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1,DGWXOLHKVGDQLN-UHFFFAOYSA-N,NCGC00261897,11768,validation,0.0,1.0,0.0,0.0,,0.0,0.0,1.0,1.0,0.0,,0.0
|
| 7 |
+
NCGC00261559-01,C1C(CC2=C1C=CC=C2)N3CCN(CC3)C4=CC=CC5=C4OCCO5,QJPPEMXOOWNICQ-UHFFFAOYSA-N,NCGC00261559,11769,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 8 |
+
NCGC00261121-01,Cl.OC1=CC2=C(C=C1O)C(CNCC2)C3=CC=CC=C3,YEWHJCLOUYPAOH-UHFFFAOYSA-N,NCGC00261121,11770,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 9 |
+
NCGC00261374-01,Cl.NC(=N)C1=CC=C(CS(F)(=O)=O)C=C1,KHLLRHIUKOJXLL-UHFFFAOYSA-N,NCGC00261374,11771,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 10 |
+
NCGC00261612-01,Cl.O=C(OCCN1CCOCC1)C2(CCCCC2)C3=CC=CC=C3,QUJWFJNHTBKCLU-UHFFFAOYSA-N,NCGC00261612,11772,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 11 |
+
NCGC00261002-01,[H][C@@]1(O[C@@]2(CC[C@@H](C)[C@@H](CC3=NC4=C(O3)C=CC(NC)=C4C(O)=O)O2)[C@H](C)C[C@H]1C)[C@H](C)C(=O)C5=CC=CN5,HIYAVKIYRIFSCZ-CYEMHPAKSA-N,NCGC00261002,11773,validation,,0.0,0.0,,,0.0,,1.0,0.0,1.0,1.0,1.0
|
| 12 |
+
NCGC00261311-01,[K+].COC1=CC(=CC=C1OS([O-])(=O)=O)C(O)CO,XFZJWBFZLNLKNR-UHFFFAOYSA-M,NCGC00261311,11774,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 13 |
+
NCGC00261257-01,OC(=O)\C=C\C(O)=O.COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC3=CC=C(Cl)C(Cl)=C3,ABTNETSDXZBJTE-WLHGVMLRSA-N,NCGC00261257,11775,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 14 |
+
NCGC00260836-01,Cl.CN1CCC[C@H]1C2=CC(C)=NO2,VOXHERKWAIEJQF-QRPNPIFTSA-N,NCGC00260836,11776,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 15 |
+
NCGC00261756-01,[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+],CUWYJXCIVIQMEO-UHFFFAOYSA-H,NCGC00261756,11777,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 16 |
+
NCGC00261491-01,Cl.Cl.OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](OC1=C25)C7=C(C[C@@]36O)C8=C(N7)[C@@H]9OC%10=C%11C(C[C@H]%12N(CC%13CC%13)CC[C@@]9%11[C@@]%12(O)C8)=CC=C%10O,JOJPJLHRMGPDPV-LZQROVCBSA-N,NCGC00261491,11778,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 17 |
+
NCGC00261502-01,N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(O)=O)C(O)=O,HYHSBSXUHZOYLX-NTSWFWBYSA-N,NCGC00261502,11779,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 18 |
+
NCGC00261552-01,Cl.Cl.C(CNC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C3=CC=CC=C3)C4=CC=CC=C4,YRQCDCNQANSUPB-UHFFFAOYSA-N,NCGC00261552,11780,validation,0.0,0.0,,,,0.0,0.0,,0.0,0.0,,
|
| 19 |
+
NCGC00261763-01,Br.C\N=C1/SN(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3,YJYGOWVFDGULLL-YFKNTREVSA-N,NCGC00261763,11781,validation,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
|
| 20 |
+
NCGC00260832-01,Cl.CN1CCC2=CC(NC(=O)NC3=CC=CN=C3)=CC=C12,DVQOKTNCNCBQHC-UHFFFAOYSA-N,NCGC00260832,11782,validation,1.0,,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 21 |
+
NCGC00260772-01,CN1C(=NC2=C1C(=O)N(CC=C)C(=O)N2C)C3=CC=C(C=C3)S(O)(=O)=O,CDMZOKMMANFJMU-UHFFFAOYSA-N,NCGC00260772,11783,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 22 |
+
NCGC00261543-01,Cl.COC1=C(O)C=CC(=C1)C(O)CN,VKFPRGQZWKTEON-UHFFFAOYSA-N,NCGC00261543,11784,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 23 |
+
NCGC00261174-01,NC(=O)CNCCC(C1=CC=CC=C1)C2=CC=CC=C2,BYGXICRJQZKUPA-UHFFFAOYSA-N,NCGC00261174,11785,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 24 |
+
NCGC00261524-01,[O-][N+](=O)C1=CC=CC2=C1NN=C2,PQCAUHUKTBHUSA-UHFFFAOYSA-N,NCGC00261524,11786,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0
|
| 25 |
+
NCGC00261099-01,OC(=O)CC1=CC(O)=C(O)C=C1,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,NCGC00261099,11787,validation,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
| 26 |
+
NCGC00261743-01,CCCCCCCC\C=C/CCCCCCCC(=O)NCCC1=CC=C(O)C(O)=C1,QQBPLXNESPTPNU-KTKRTIGZSA-N,NCGC00261743,11788,validation,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,1.0,0.0
|
| 27 |
+
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