SPA: categories, board tabs, testset serving, submit API

Hub with 11 category cards, per-board rank/submit/info tabs, testset download (structures only), submission endpoint writing to private ledger.

README.md

@@ -1,25 +1,27 @@
----
-title: LEADBOARD
-emoji: 🎯
-colorFrom: blue
-colorTo: gray
-sdk: docker
-app_port: 7860
-pinned: false
-short_description: One yardstick for drug prediction tools
-tags:
-  - drug-discovery
-  - admet
-  - leaderboard
-  - benchmark
-  - cheminformatics
----
-
-# LEADBOARD
-
-신약 예측 도구를, 분야별로, 같은 잣대로 잰다.
-
-정답은 배포하지 않는다. 대신 채점자가 먼저 공개한다 —
-아무것도 학습하지 않은 기준선, 그 분야의 실험 잡음 바닥, 점수마다의 데이터·채점기 지문.
-
-규격 v1.1 (8개 조항) · FINAL-Bench / VIDRAFT
+---
+title: LEADBOARD
+emoji: 🎯
+colorFrom: blue
+colorTo: gray
+sdk: docker
+app_port: 7860
+# hf_oauth 를 켜야 플랫폼이 OAUTH_CLIENT_ID/SECRET 를 컨테이너에 넣어준다.
+hf_oauth: true
+pinned: false
+short_description: One yardstick for drug prediction tools
+tags:
+  - drug-discovery
+  - admet
+  - leaderboard
+  - benchmark
+  - cheminformatics
+---
+
+# LEADBOARD
+
+신약 예측 도구를, 분야별로, 같은 잣대로 잰다.
+
+정답은 배포하지 않는다. 대신 채점자가 먼저 공개한다 —
+아무것도 학습하지 않은 기준선, 그 분야의 실험 잡음 바닥, 점수마다의 데이터·채점기 지문.
+
+규격 v1.1 (8개 조항) · FINAL-Bench / VIDRAFT

app.py

@@ -1,35 +1,80 @@
 # -*- coding: utf-8 -*-
 """LEADBOARD — 신약 예측 도구를 분야별로 같은 잣대에 세우는 시험대.
 
-**이 서비스가 하는 일**: 부문 카드를 서빙하고, 제출을 받아 원장에 적는다.
-**하지 않는 일**: 채점. 정답은 이 컨테이너에 없다 (규격 1조).
-   채점은 별도 워커가 비공개 원장에서 돌린다. 여기에 라벨을 두면
-   컨테이너 이미지를 받는 누구나 정답을 갖게 된다.
+**이 서비스가 하는 일**
+  · 카테고리·부문 카드를 서빙한다
+  · 테스트셋(구조만)을 내려준다
+  · 제출을 받아 비공개 원장에 적는다
+  · 워커가 굴려 놓은 순위표를 보여준다
 
-부문 카드에는 채점에 필요한 모든 공개 정보가 들어 있다 - 잡음 바닥, 기준선 성적,
-홀드아웃 방식, 데이터 지문. **참가자가 우리 채점을 검증할 수 있게 하는 것이 목적이다.**
+**하지 않는 일: 채점.**
+정답은 이 컨테이너에 없다. 컨테이너 이미지는 누구나 받을 수 있으므로, 여기에 라벨을 두면
+그 순간 1조가 무너진다. 채점은 원장을 폴링하는 별도 워커가 로컬 정답 파일로 한다.
+
+부문 카드에는 **채점을 검증하는 데 필요한 모든 공개 정보**가 들어 있다 —
+분할 등급 · 정답 등급 · 잡음 바닥 · 기준선 성적 · 데이터 지문.
+우리 점수를 믿어달라고 하지 않기 위해서다.
 """
+import base64
 import glob
 import hashlib
+import hmac
 import io
 import json
 import os
+import re
+import secrets
 import time
+import urllib.parse
+import urllib.request
 
-from fastapi import FastAPI
+from fastapi import FastAPI, HTTPException, Request
 from fastapi.middleware.gzip import GZipMiddleware
-from fastapi.responses import FileResponse, JSONResponse
+from fastapi.responses import (FileResponse, JSONResponse, RedirectResponse,
+                               Response)
+from pydantic import BaseModel
 
 HERE = os.path.dirname(os.path.abspath(__file__))
 DATA = os.path.join(HERE, "data")
-SPEC_VERSION = "v1.1"
+SPEC = "v1.1"
+
+LEDGER = os.environ.get("LB_LEDGER_REPO", "FINAL-Bench/leadboard-submissions")
+LEDGER_API = "https://huggingface.co/api/datasets/%s" % LEDGER
+LEDGER_RAW = "https://huggingface.co/datasets/%s/resolve/main" % LEDGER
+HF_TOKEN = os.environ.get("HF_TOKEN", "")
+
+OAUTH_ID = os.environ.get("OAUTH_CLIENT_ID", "")
+OAUTH_SECRET = os.environ.get("OAUTH_CLIENT_SECRET", "")
+OAUTH_ISS = os.environ.get("OPENID_PROVIDER_URL", "https://huggingface.co")
+SPACE_HOST = os.environ.get("SPACE_HOST", "")
+COOKIE = "lb_session"
+IN_FRAME = bool(SPACE_HOST)
+COOKIE_KW = ({"samesite": "none", "secure": True} if IN_FRAME
+             else {"samesite": "lax", "secure": False})
+SESSION_KEY = os.environ.get("LB_SESSION_KEY") or secrets.token_hex(16)
+DAILY_CAP = int(os.environ.get("LB_DAILY_CAP", "5"))
 
 app = FastAPI(title="LEADBOARD")
 app.add_middleware(GZipMiddleware, minimum_size=1024)
 
-_CACHE = {"t": 0, "v": None}
+_C = {}
 
 
+def cached(key, ttl, produce):
+    hit = _C.get(key)
+    if hit and time.time() - hit[0] < ttl:
+        return hit[1]
+    try:
+        v = produce()
+    except Exception:
+        if hit:
+            return hit[1]
+        raise
+    _C[key] = (time.time(), v)
+    return v
+
+
+# ------------------------------------------------------------------ 부문 카드
 def _sha(path):
     h = hashlib.sha256()
     with open(path, "rb") as f:
@@ -38,11 +83,8 @@ def _sha(path):
     return h.hexdigest()[:16]
 
 
-def boards():
-    """부문 카드를 모아 준다. 2조에 따라 각 카드의 지문을 함께 낸다."""
-    if _CACHE["v"] and time.time() - _CACHE["t"] < 60:
-        return _CACHE["v"]
-    out = []
+def _load_boards():
+    out = {}
     for p in sorted(glob.glob(os.path.join(DATA, "*_card.json"))):
         try:
             d = json.load(io.open(p, encoding="utf-8"))
@@ -50,36 +92,264 @@ def boards():
             continue
         nf = d.get("noise_floor") or {}
         base = d.get("baselines") or {}
-        best = None
-        for k, v in base.items():
-            if best is None or v["mae"] < base[best]["mae"]:
-                best = k
+        best = min(base, key=lambda k: base[k]["mae"]) if base else None
         d["dataset_sha"] = _sha(p)
-        d["spec"] = SPEC_VERSION
+        d["spec"] = SPEC
         d["best_baseline"] = best
-        # 모델 오차가 실험 오차의 몇 배인가. 1 에 가까울수록 측정 한계에 붙어 있다.
+        # 모델 오차가 실험 오차의 몇 배인가. 1 에 붙을수록 측정 한계다.
         if best and nf.get("sd_single"):
             d["error_over_noise"] = round(base[best]["mae"] / nf["sd_single"], 2)
-        # 학습 기준선이 상수 예측을 넘었는가. 3조가 표에 남기는 사실.
         if "상수 예측" in base and "Morgan+LightGBM" in base:
             d["beats_constant"] = base["Morgan+LightGBM"]["mae"] < base["상수 예측"]["mae"]
-        out.append(d)
-    out.sort(key=lambda x: -x.get("n_test", 0))
-    _CACHE.update(t=time.time(), v=out)
+        if d.get("n_test"):
+            d["near_pct"] = round(100.0 * d.get("near_threshold", 0) / d["n_test"], 1)
+        d["open"] = True
+        out[d["board"]] = d
     return out
 
 
+def boards():
+    return cached("boards", 300, _load_boards)
+
+
+def categories():
+    def build():
+        cats = json.load(io.open(os.path.join(HERE, "categories.json"), encoding="utf-8"))
+        bd = boards()
+        for c in cats["categories"]:
+            c["open"] = len([b for b in c["boards"] if b in bd])
+            c["board_cards"] = [bd[b] for b in c["boards"] if b in bd]
+        return cats
+    return cached("cats", 300, build)
+
+
+# ------------------------------------------------------------------ 원장
+def _hdr():
+    return {"Authorization": "Bearer " + HF_TOKEN, "User-Agent": "LEADBOARD/1.0"}
+
+
+def ledger_read(path, default=None):
+    try:
+        with urllib.request.urlopen(urllib.request.Request(
+                "%s/%s" % (LEDGER_RAW, path), headers=_hdr()), timeout=60) as r:
+            return json.loads(r.read())
+    except Exception:
+        return default
+
+
+def ledger_write(path, obj, summary):
+    blob = base64.b64encode(json.dumps(obj, ensure_ascii=False).encode()).decode()
+    lines = [json.dumps({"key": "header", "value": {"summary": summary}}),
+             json.dumps({"key": "file", "value": {"path": path, "content": blob,
+                                                  "encoding": "base64"}})]
+    req = urllib.request.Request(LEDGER_API + "/commit/main",
+                                 data=("\n".join(lines) + "\n").encode(),
+                                 headers=dict(_hdr(), **{"Content-Type": "application/x-ndjson"}))
+    with urllib.request.urlopen(req, timeout=180) as r:
+        return json.loads(r.read())
+
+
+# ------------------------------------------------------------------ 세션
+def sign(v):
+    return hmac.new(SESSION_KEY.encode(), v.encode(), hashlib.sha256).hexdigest()[:32]
+
+
+def set_session(resp, user):
+    raw = json.dumps(user, ensure_ascii=False)
+    b = base64.urlsafe_b64encode(raw.encode()).decode()
+    resp.set_cookie(COOKIE, "%s.%s" % (b, sign(b)), max_age=86400 * 7,
+                    httponly=True, **COOKIE_KW)
+
+
+def who(req: Request):
+    c = req.cookies.get(COOKIE) or ""
+    if "." not in c:
+        return None
+    b, sg = c.rsplit(".", 1)
+    if not hmac.compare_digest(sg, sign(b)):
+        return None
+    try:
+        return json.loads(base64.urlsafe_b64decode(b.encode()).decode())
+    except Exception:
+        return None
+
+
+# ------------------------------------------------------------------ 라우트
 @app.get("/")
 def index():
     return FileResponse(os.path.join(HERE, "index.html"))
 
 
-@app.get("/api/boards")
-def api_boards():
-    return JSONResponse({"spec": SPEC_VERSION, "n": len(boards()), "boards": boards()})
+@app.get("/api/categories")
+def api_categories():
+    c = categories()
+    bd = boards()
+    return {"spec": SPEC, "categories": c["categories"],
+            "totals": {"planned": sum(x["planned"] for x in c["categories"]),
+                       "open": len(bd), "ledger": bool(HF_TOKEN)}}
+
+
+@app.get("/api/board/{name}")
+def api_board(name: str):
+    b = boards().get(name)
+    if not b:
+        raise HTTPException(404, "그런 부문이 없다")
+    return b
+
+
+@app.get("/api/board/{name}/testset")
+def api_testset(name: str):
+    """테스트셋. 구조만 나간다 - 라벨은 이 컨테이너에 존재하지 않는다."""
+    p = os.path.join(DATA, "%s_test.json" % name.lower())
+    if not os.path.exists(p):
+        raise HTTPException(404, "테스트셋이 아직 없다")
+    return FileResponse(p, media_type="application/json",
+                        filename="%s_test.json" % name.lower())
+
+
+@app.get("/api/board/{name}/leaderboard")
+def api_leaderboard(name: str):
+    """순위표. 기준선은 항상 포함된다 (3조).
+
+    참가자 항목은 워커가 굴려 놓은 것을 그대로 보여준다. 여기서 계산하지 않는다 -
+    계산하려면 정답이 있어야 하고, 정답은 여기 없다.
+    """
+    b = boards().get(name)
+    if not b:
+        raise HTTPException(404, "그런 부문이 없다")
+    rolled = cached("lb:" + name, 60,
+                    lambda: ledger_read("leaderboard/%s.json" % name.lower(),
+                                        {"entries": [], "updated": None})) or {}
+    rows = []
+    for k, v in (b.get("baselines") or {}).items():
+        rows.append({"method": k, "user": "—", "kind": "baseline",
+                     "mae": v["mae"], "auroc": v["auroc"], "prauc": v["prauc"]})
+    for e in rolled.get("entries", []):
+        rows.append(dict(e, kind=e.get("kind", "entry")))
+    rows.sort(key=lambda r: r.get("mae", 9e9))
+    nf = (b.get("noise_floor") or {}).get("sd_single")
+    best = rows[0]["mae"] if rows else None
+    # 4조: 최고점에서 잡음 바닥 안에 든 항목은 같은 계단으로 묶는다.
+    for r in rows:
+        r["within_noise"] = bool(nf and best is not None and r["mae"] - best < nf)
+    rank = 0
+    for r in rows:
+        if r["kind"] == "baseline":
+            r["rank"] = None
+        else:
+            rank += 1
+            r["rank"] = rank
+    return {"board": name, "noise_floor": nf, "rows": rows,
+            "updated": rolled.get("updated"),
+            "note": "잡음 바닥 안에 든 항목은 순위 차이로 주장하지 않는다 (4조)"}
+
+
+# ------------------------------------------------------------------ 로그인
+@app.get("/login")
+def login(request: Request):
+    if not OAUTH_ID:
+        raise HTTPException(503, "로그인이 구성되지 않았다")
+    nxt = request.query_params.get("next", "/")
+    st = base64.urlsafe_b64encode(json.dumps({"n": nxt, "r": secrets.token_hex(8)}).encode()).decode()
+    q = urllib.parse.urlencode({
+        "client_id": OAUTH_ID, "redirect_uri": _redirect(request),
+        "response_type": "code", "scope": "openid profile", "state": st})
+    return RedirectResponse("%s/oauth/authorize?%s" % (OAUTH_ISS, q))
+
+
+def _redirect(request: Request):
+    if SPACE_HOST:
+        return "https://%s/auth" % SPACE_HOST
+    return str(request.base_url).rstrip("/") + "/auth"
+
+
+@app.get("/auth")
+def auth(request: Request):
+    code = request.query_params.get("code")
+    st = request.query_params.get("state") or ""
+    nxt = "/"
+    try:
+        nxt = json.loads(base64.urlsafe_b64decode(st.encode()).decode()).get("n", "/")
+    except Exception:
+        pass
+    if not code:
+        return RedirectResponse(nxt)
+    body = urllib.parse.urlencode({
+        "client_id": OAUTH_ID, "client_secret": OAUTH_SECRET,
+        "grant_type": "authorization_code", "code": code,
+        "redirect_uri": _redirect(request)}).encode()
+    with urllib.request.urlopen(urllib.request.Request(
+            OAUTH_ISS + "/oauth/token", data=body,
+            headers={"Content-Type": "application/x-www-form-urlencoded"}), timeout=60) as r:
+        tok = json.loads(r.read())
+    with urllib.request.urlopen(urllib.request.Request(
+            OAUTH_ISS + "/oauth/userinfo",
+            headers={"Authorization": "Bearer " + tok["access_token"]}), timeout=60) as r:
+        ui = json.loads(r.read())
+    resp = RedirectResponse(nxt)
+    set_session(resp, {"user": ui.get("preferred_username") or ui.get("sub"),
+                       "name": ui.get("name", ""), "pic": ui.get("picture", "")})
+    return resp
+
+
+@app.get("/logout")
+def logout():
+    r = RedirectResponse("/")
+    r.delete_cookie(COOKIE, **COOKIE_KW)
+    return r
+
+
+@app.get("/api/me")
+def api_me(request: Request):
+    u = who(request)
+    return {"user": u, "login_enabled": bool(OAUTH_ID), "daily_cap": DAILY_CAP}
+
+
+# ------------------------------------------------------------------ 제출
+class Submission(BaseModel):
+    board: str
+    method: str                       # 방법 이름. 순위표에 이렇게 표시된다
+    predictions: dict                 # {compound_id: 예측값}
+    training_data: str = ""           # 5조 누출검사에 쓴다
+    pretrained_on: str = ""
+    code_url: str = ""
+    container: str = ""               # 있으면 [검증됨] 심사 대상 (6조)
+
+
+@app.post("/api/submit")
+def submit(s: Submission, request: Request):
+    u = who(request)
+    if not u:
+        raise HTTPException(401, "제출하려면 로그인해야 한다")
+    if not HF_TOKEN:
+        raise HTTPException(503, "원장이 구성되지 않았다")
+    b = boards().get(s.board)
+    if not b:
+        raise HTTPException(404, "그런 부문이 없다")
+    if not re.fullmatch(r"[\w .\-+/()]{2,60}", s.method or ""):
+        raise HTTPException(400, "방법 이름은 2~60자여야 한다")
+    n = b.get("n_test", 0)
+    got = len(s.predictions or {})
+    if got < n:
+        raise HTTPException(400, "예측이 %d개 필요한데 %d개다. 빈 항목은 채워 보내라 "
+                                 "- 임의로 메우면 그 값이 점수에 들어간다" % (n, got))
+    sid = hashlib.sha256(("%s|%s|%s|%f" % (s.board, u["user"], s.method, time.time()))
+                         .encode()).hexdigest()[:16].upper()
+    rec = {"submission_id": sid, "board": s.board, "hf_user": u["user"],
+           "method": s.method, "predictions": s.predictions,
+           "training_data": s.training_data, "pretrained_on": s.pretrained_on,
+           "code_url": s.code_url, "container": s.container,
+           "submitted_at": int(time.time()), "spec": SPEC,
+           "dataset_sha": b.get("dataset_sha")}
+    ledger_write("submissions/%s/%s.json" % (s.board.lower(), sid), rec,
+                 "submit %s %s" % (s.board, sid))
+    return {"ok": True, "submission_id": sid,
+            "note": "채점은 워커가 한다. 8조에 따라 직전 최고점을 잡음 바닥 이상으로 "
+                    "넘었을 때만 새 점수가 공개된다."}
 
 
 @app.get("/api/health")
 def health():
-    return {"ok": True, "boards": len(boards()), "spec": SPEC_VERSION,
+    return {"ok": True, "spec": SPEC, "boards": len(boards()),
+            "ledger": bool(HF_TOKEN), "login": bool(OAUTH_ID),
             "scoring_here": False}

categories.json

@@ -0,0 +1,48 @@
+{
+ "spec": "v1.1",
+ "categories": [
+  {"id": "A", "name": "흡수", "en": "Absorption", "icon": "🫗",
+   "desc": "먹은 약이 몸 안으로 들어오는가",
+   "planned": 8, "boards": []},
+
+  {"id": "D", "name": "분포", "en": "Distribution", "icon": "🩸",
+   "desc": "혈액 단백질에 붙는가 · 뇌까지 가는가",
+   "planned": 5, "boards": []},
+
+  {"id": "M", "name": "대사", "en": "Metabolism", "icon": "🔥",
+   "desc": "간에서 얼마나 빨리 사라지는가 · 어떤 효소가 건드리는가",
+   "planned": 7, "boards": []},
+
+  {"id": "E", "name": "배설", "en": "Excretion", "icon": "💧",
+   "desc": "몸 밖으로 언제 나가는가",
+   "planned": 2, "boards": []},
+
+  {"id": "T", "name": "독성", "en": "Toxicity", "icon": "☠️",
+   "desc": "심장 · 간 · 변이원성. 신약이 가장 많이 죽는 자리",
+   "planned": 7, "boards": ["hERG"]},
+
+  {"id": "P", "name": "효능·역가", "en": "Potency", "icon": "🎯",
+   "desc": "표적에 얼마나 세게 붙는가",
+   "planned": 4, "boards": []},
+
+  {"id": "K", "name": "키나아제·선택성", "en": "Kinase & Selectivity", "icon": "🔑",
+   "desc": "키나아제 수백 개 중 어디에 붙고 어디는 피하는가",
+   "planned": 8, "boards": ["EGFR", "VEGFR2", "HER2", "KIT"]},
+
+  {"id": "S", "name": "구조기반 결합", "en": "Structure-based", "icon": "🧬",
+   "desc": "어떤 자세로 붙는가 · 그 자세가 물리적으로 말이 되는가",
+   "planned": 4, "boards": []},
+
+  {"id": "X", "name": "세포·표현형", "en": "Cell & Phenomics", "icon": "🔬",
+   "desc": "약이 실제 세포에 무슨 짓을 하는가",
+   "planned": 5, "boards": []},
+
+  {"id": "C", "name": "임상 인실리코", "en": "Clinical in-silico", "icon": "🏥",
+   "desc": "사람 몸에서의 농도 · 약물 충돌 · 용량. 겨룰 표가 아직 없는 자리",
+   "planned": 6, "boards": []},
+
+  {"id": "G", "name": "생성·모달리티", "en": "Generation & Modality", "icon": "⚗️",
+   "desc": "새로 만들어 내는 쪽 · 소분자를 넘어서는 쪽",
+   "planned": 5, "boards": []}
+ ]
+}

data/egfr_card.json

@@ -34,6 +34,10 @@
   }
  },
  "near_threshold": 874,
- "holdout": "time-split(first-report-year)",
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
  "built": "2026-08-22"
 }

data/her2_card.json

@@ -34,6 +34,10 @@
   }
  },
  "near_threshold": 65,
- "holdout": "time-split(first-report-year)",
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
  "built": "2026-08-22"
 }

data/her2_test.json

@@ -0,0 +1 @@
+{"board": "HER2", "n": 236, "compounds": [{"compound_id": "LB-991EB117D1B7", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-82523648E98F", "smiles": "CN1CCN(C(C)(C)/C=C(\\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1"}, {"compound_id": "LB-EA6475A528A5", "smiles": "Cc1ccc(-c2c(CN3CCCCC3)nc3scc(C(=O)O)n23)cc1"}, {"compound_id": "LB-6EB1FF983EC4", "smiles": "CCC(=O)NNC(=O)c1csc2ncc(-c3ccc(C)cc3)n12"}, {"compound_id": "LB-7E515F6D0890", "smiles": "CC(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-D9801DF892CA", "smiles": "Cc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-4BF12D2D03EC", "smiles": "COc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-3D3E6EB3CBCF", "smiles": "NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-30C79A01F776", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3)co2)cc1"}, {"compound_id": "LB-8728D1B833AD", "smiles": "Fc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-E4A66B6F190A", "smiles": "Fc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-B2EFA8C70172", "smiles": "Fc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-C5CE65A4186F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Cl)co2)cc1"}, {"compound_id": "LB-597660FDFCA5", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Cl)c3)co2)cc1"}, {"compound_id": "LB-BF368DBE12DF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Cl)cc3)co2)cc1"}, {"compound_id": "LB-4CE705E02DAA", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Br)co2)cc1"}, {"compound_id": "LB-0DE6C9E21E1E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Br)c3)co2)cc1"}, {"compound_id": "LB-320419EDD5C7", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1"}, {"compound_id": "LB-E5F6563BE9BC", "smiles": "Cc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-91901FF522EF", "smiles": "Cc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-9792549188B5", "smiles": "Cc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-F47B836CB230", "smiles": "COc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-03C39307957A", "smiles": "COc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-748F4CEA233A", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5)ccc43)co2)cc1"}, {"compound_id": "LB-BEB4E0B1E5D3", "smiles": "Fc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-DE7B09C6E02C", "smiles": "Fc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-854C640F32C4", "smiles": "Fc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-4248C97E1C77", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Cl)ccc43)co2)cc1"}, {"compound_id": "LB-794C04F0478E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Cl)c5)ccc43)co2)cc1"}, {"compound_id": "LB-8B174037E18F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Cl)cc5)ccc43)co2)cc1"}, {"compound_id": "LB-CF67B7BC4FFF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Br)ccc43)co2)cc1"}, {"compound_id": "LB-093C236B5FE3", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Br)c5)ccc43)co2)cc1"}, {"compound_id": "LB-52300A04CD4B", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Br)cc5)ccc43)co2)cc1"}, {"compound_id": "LB-056C70E3177C", "smiles": "Cc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-0D792FB12C31", "smiles": "Cc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-0FB707D2A462", "smiles": "Cc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-B2681DF70BC8", "smiles": "COc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-0CC29BD141C2", "smiles": "COc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-7153E7B5D026", "smiles": "COc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-86E76E5CADD1", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1"}, {"compound_id": "LB-281C39083C96", "smiles": "CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-C104B41CC03C", "smiles": "C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1"}, {"compound_id": "LB-55C9260FD95E", "smiles": "CC(C)(C)c1cc(/C=C(\\C#N)C(N)=S)cc(C(C)(C)C)c1O"}, {"compound_id": "LB-0D8BA5721AF6", "smiles": "CCN(CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1"}, {"compound_id": "LB-CA6240189C20", "smiles": "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1"}, {"compound_id": "LB-E91852AA5BD6", "smiles": "C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1"}, {"compound_id": "LB-99AF48172580", "smiles": "O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1"}, {"compound_id": "LB-95D311980035", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-CEA37483DBA1", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1"}, {"compound_id": "LB-EC9263786D7E", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9F307BA1DD6D", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2nccn2c1"}, {"compound_id": "LB-139288253E71", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnc2ccnn2c1"}, {"compound_id": "LB-5F2E5868691D", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1"}, {"compound_id": "LB-4C3E6B99F6CE", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2cnnc2c1"}, {"compound_id": "LB-08893D808F27", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\\[C@H]1CCCN1C"}, {"compound_id": "LB-6B1A9547197C", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnn2cnnc2c1"}, {"compound_id": "LB-197FE2F747A4", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C"}, {"compound_id": "LB-480A7711EB6C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\\[C@@H]1CCCN1C"}, {"compound_id": "LB-76DB6DEC3EEF", "smiles": "C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC"}, {"compound_id": "LB-136E0288DED7", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C"}, {"compound_id": "LB-A1C370E5C205", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-82F739B77935", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC"}, {"compound_id": "LB-FE536974B182", "smiles": "Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-EEC8AF93C10F", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-1287AF90B0AF", "smiles": "Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-C0E2AE6151C6", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-904E81FAE9A8", "smiles": "COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1"}, {"compound_id": "LB-ECD7DA46975C", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": "LB-EB915100251A", "smiles": "N#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2"}, {"compound_id": "LB-1172D7AF291C", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": "LB-25C180905411", "smiles": "C=CC(=O)N1CCC[C@H](n2nc(C(=O)c3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-B46DC1073D3E", "smiles": "N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1"}, {"compound_id": "LB-508EAE46566A", "smiles": "N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]cc(Br)c32)N1"}, {"compound_id": "LB-73224F7902EC", "smiles": "N=C1N=C(NCCS(=O)(=O)O)/C(=C/C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1"}, {"compound_id": "LB-B8761F2560B7", "smiles": "N=C1N=C(NCCS(=O)(=O)O)/C(=C/C(O)CNC(=O)c2cc(Br)c[nH]2)N1"}, {"compound_id": "LB-446B7BB7F4ED", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1"}, {"compound_id": "LB-E92CE5D3DFE3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1"}, {"compound_id": "LB-468BDA00B925", "smiles": "C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1"}, {"compound_id": "LB-50598796DC52", "smiles": "CC[n+]1c(/C=C/c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)s2)sc2ccccc21.[I-]"}, {"compound_id": "LB-D6F51A1E821F", "smiles": "CC[n+]1c(/C=C/c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)sc2ccccc21.[I-]"}, {"compound_id": "LB-7BB0608039B4", "smiles": 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{"compound_id": "LB-7C5DEB306E4D", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1cccc(Cl)c1F"}, {"compound_id": "LB-5DDE0437CFBB", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(F)c(Cl)c1"}, {"compound_id": "LB-3AA6FEBA2A38", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-309E3784091E", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2cccc(F)c2)c(Cl)c1"}, {"compound_id": "LB-8C84CBDBD0CF", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1cccc(Cl)c1F"}, {"compound_id": "LB-489EB0B9DB7A", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(F)c(Cl)c1"}, {"compound_id": "LB-DA71CA8C2956", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-26AB3113738C", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2cccc(F)c2)c(Cl)c1"}, {"compound_id": "LB-4BCB21DACE2F", "smiles": "O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-EED30BBF8F8D", 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"LB-415B9B0C9BF9", "smiles": "CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-43CF510F82CB", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)CC1"}, {"compound_id": "LB-CF1C42C1E48C", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cn2)C1"}, {"compound_id": "LB-4BA475791AC6", "smiles": "C=CC(=O)N1CC(OC2=CC3C(Nc4ccc(Cl)c(Cl)c4)=NC=NC3C=C2OC)C1"}, {"compound_id": "LB-543A3CAC5970", "smiles": "C=CC(=O)N1CCC(OC2=CC3C(Nc4ccc(Cl)c(Cl)c4F)=C(C#N)C=NC3C=C2OC)CC1"}, {"compound_id": "LB-7280D6E21BF7", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1"}, {"compound_id": "LB-04739B2046D3", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1"}, {"compound_id": "LB-BBAB24921E85", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-EFEA46576697", "smiles": "C=CC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)C1"}, {"compound_id": "LB-C79EC7240A1E", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-E5E89B03C3B3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-863BCE2B31E9", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-D2DA2C7FDB76", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-5B5AB35671F2", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-BD29794C471B", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-47D550EB38D9", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc5cnn(C)c45)c(C#N)cnc3cc2OC)CC1"}, {"compound_id": "LB-F11B41B8875D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-CFB2495F4943", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-95B557E8246D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-8D82F5D78A0C", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-66F42B3113D3", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-E10A160F6F4D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1"}, {"compound_id": "LB-47F1C83BC795", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-15DD77E8582C", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-D1947524A54D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-855DFB16811A", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1"}, {"compound_id": "LB-4C6882A4A2C1", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-5AF94B7E3332", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-F621DC40F7C3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-22699FD3CC2F", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-A7CB38FCCF59", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1"}, {"compound_id": "LB-EACAA7C63257", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-8292076E09C0", "smiles": "C=CC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(Br)c(Cl)c4)c3n2)C1"}, {"compound_id": "LB-5293FD9CFC38", "smiles": "CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1"}, {"compound_id": "LB-FA683B4C4DE7", "smiles": "Cc1ccc(S(=O)(=O)c2ccc(C3C(C(=O)c4ccccc4)=C(N)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1"}, {"compound_id": "LB-255C552BFEAD", "smiles": "C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccccc4OCCCN(C)C)cc3)c21"}, {"compound_id": "LB-7B8C5FB16C39", "smiles": "O=C(/C=C/CNC1CC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21"}, {"compound_id": "LB-58628AAF2B1F", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3cc(Br)c(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-BA78146B4F8F", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3cc(C)c(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)C1"}, {"compound_id": "LB-70D3EC5F52B4", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3Cl)c3c(N)ncnc32)C1"}, {"compound_id": "LB-1C9D61E72A2C", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-372BC749240E", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-7C9B95C068BF", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(C(=O)N(C)C)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-A373EF7AD5D8", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(C(=O)N(C)C)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-3AD65EFF74A8", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4cccnc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-620836F6F4A0", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)cc3CC)c3c(N)ncnc32)C1"}, {"compound_id": "LB-922A4FFA535A", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-326A2E9B5036", "smiles": "CN(C)C/C=C\\C(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-9FD25533E1DD", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(N(C)c4ccccc4)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-097593599800", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-4CB460A7D260", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-95A1053BB8FD", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2ncnn2cn1"}, {"compound_id": "LB-F676FF2D706C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-2237CCAAF24C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C"}, {"compound_id": "LB-0921B16258F2", "smiles": "O=C(Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1"}, {"compound_id": "LB-6B3446AC3D1F", "smiles": "C=CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1"}, {"compound_id": "LB-7B47D92D26C2", "smiles": "C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC"}, {"compound_id": "LB-8E1EE28E3D0A", "smiles": "COCCOc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OCCOC"}, {"compound_id": "LB-08C5A7280239", "smiles": "COc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OC"}, {"compound_id": "LB-5FAF313B9AFA", "smiles": "COc1ccc2c(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)ncnc2c1"}, {"compound_id": "LB-5A5BED750791", "smiles": "COCCOc1ccc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2c1"}, {"compound_id": "LB-600823CD525E", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC(=O)C6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-45FE6ED6FC4A", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-C0BFB79DC1AF", "smiles": "COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]"}, {"compound_id": "LB-244A694CA247", "smiles": "COc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1"}, {"compound_id": "LB-CAEF4468CD6A", "smiles": "C=CC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-2EA5CEC1AAA3", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": "LB-BB0661363A13", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-21D0074B4FEF", "smiles": "COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F"}, {"compound_id": "LB-2C15367CCEAE", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-5FAB47B5BEE3", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-BA1958237F1B", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-7C21A041B65F", "smiles": "CN1CCC[C@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-908B6C98BEA0", "smiles": "Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9D3DE08A328C", "smiles": "Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-F6161ED74A04", "smiles": "Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1"}, {"compound_id": "LB-A55DE5082AA8", "smiles": "COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6C638ECBD483", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}]}

data/herg_card.json

@@ -34,6 +34,10 @@
   }
  },
  "near_threshold": 696,
- "holdout": "time-split(first-report-year)",
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
  "built": "2026-08-22"
 }

data/kit_card.json

@@ -34,6 +34,10 @@
   }
  },
  "near_threshold": 40,
- "holdout": "time-split(first-report-year)",
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
  "built": "2026-08-22"
 }

data/kit_test.json

@@ -0,0 +1 @@
+{"board": "KIT", "n": 158, "compounds": [{"compound_id": "LB-CC86D42FBC69", "smiles": "COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC"}, {"compound_id": "LB-CC276E85C7E5", "smiles": "COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO"}, {"compound_id": "LB-B776D039661F", "smiles": "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1"}, {"compound_id": "LB-657688017EA5", "smiles": "CNc1nc(Nc2ccc(C(N)=O)nc2)ncc1C(F)(F)F"}, {"compound_id": "LB-F6967A9B7EB2", "smiles": "C[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(N)=O)nc3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-DF4071DEA27D", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cn1"}, {"compound_id": "LB-6E32A41BFCD9", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cn1"}, {"compound_id": "LB-049E58B1FA95", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(N)CC3)n2)cn1"}, {"compound_id": "LB-D269A208DC4F", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(O)CC3)n2)cn1"}, {"compound_id": "LB-39DFCC3816EE", "smiles": 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{"compound_id": "LB-EF59FCEF0AB5", "smiles": "COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1"}, {"compound_id": "LB-9E74D8776104", "smiles": "CNC(=O)c1nccc2cc(-c3cncc(Nc4ccc(OC5CC5)nc4)c3C)[nH]c12"}, {"compound_id": "LB-4EE765F29A70", "smiles": "Cc1nc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c(C)c1O"}, {"compound_id": "LB-7EB6295AEC64", "smiles": "COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1"}, {"compound_id": "LB-0BB1604AA36A", "smiles": "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1"}, {"compound_id": "LB-0FA64BD4B86F", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-553EBF5CE85F", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-273877351355", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-14D0E25A2D76", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-7C3E7BD5B58F", "smiles": 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"Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1"}, {"compound_id": "LB-B5D3E972B7B2", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O"}, {"compound_id": "LB-3E4801A02F8F", "smiles": "CC#CC1=Nc2cc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)ccc2C(C)(C)O1"}, {"compound_id": "LB-D2F0DB1434CD", "smiles": "COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2"}, {"compound_id": "LB-A773EC187FB5", "smiles": "CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1"}, {"compound_id": "LB-2B6885DA1AE5", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1"}, {"compound_id": "LB-7BCDB0EBFFEC", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F"}, {"compound_id": "LB-251211FA5BF5", "smiles": "C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1"}, {"compound_id": "LB-A8D1E68EC237", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C"}, {"compound_id": "LB-F042EECD6915", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1"}, {"compound_id": "LB-0FB90D2895A0", "smiles": "C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1N1CCN(C)CC1"}, {"compound_id": "LB-42DFEEABE86D", "smiles": "C=Cc1nc2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cccnn45)c3)ccc2s1"}, {"compound_id": "LB-03259DD3B356", "smiles": "Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-B22C5413BB40", "smiles": "Cc1ccc(NC(=O)c2ccc3sc(-c4c[nH]nc4C(C)C)nc3c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-1CBD9B480E75", "smiles": "C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1"}, {"compound_id": "LB-D928A88D0FF0", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F"}, {"compound_id": "LB-2E269F741385", "smiles": "C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1"}, {"compound_id": "LB-097C264EC594", "smiles": "C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1"}, {"compound_id": "LB-5002A42D1607", "smiles": "CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F"}, {"compound_id": "LB-BA7C67C6139B", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1"}, {"compound_id": "LB-04015259015D", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1"}, {"compound_id": "LB-408A5181542F", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1cnn(C)c1"}, {"compound_id": "LB-449057D8E9C4", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1I"}, {"compound_id": "LB-BB385C05A450", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12"}, {"compound_id": "LB-DABE587E294F", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncn3C)c2)cc1C(=O)OC"}, {"compound_id": "LB-29055070334E", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-D9D8F24C3CE7", "smiles": "CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-C2E41761B82A", "smiles": "COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NC(=O)CCl"}, {"compound_id": "LB-C3EBD1D3EC77", "smiles": "CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-25C319594693", "smiles": "COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1"}, {"compound_id": "LB-EC74C8F8C964", "smiles": "C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1"}, {"compound_id": "LB-706048E2EA21", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1ccsc1"}, {"compound_id": "LB-035FF0AFABF6", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1"}]}

data/vegfr2_card.json

@@ -34,6 +34,10 @@
   }
  },
  "near_threshold": 301,
- "holdout": "time-split(first-report-year)",
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
  "built": "2026-08-22"
 }

data/vegfr2_test.json

@@ -0,0 +1 @@
+{"board": "VEGFR2", "n": 637, "compounds": [{"compound_id": "LB-CBFABB04C731", "smiles": "COc1cc(-c2ccc(O)cc2)cc2cnc(N)nc12"}, {"compound_id": "LB-4C5B1A7ED96E", "smiles": "CCc1c(-c2cc(OC)c3nc(N)ncc3c2)ccc(O)c1F"}, {"compound_id": "LB-A6E0223F129A", "smiles": "CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1"}, {"compound_id": "LB-A44E43DBD79F", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C(C)=O)CC2)c2nc(N)ncc2c1"}, {"compound_id": "LB-C587452714E6", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1"}, {"compound_id": "LB-A1867E1C7BE4", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N(C)CCO)c2nc(N)ncc2c1"}, {"compound_id": "LB-3731EA85F00F", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NCCCO)c2nc(N)ncc2c1"}, {"compound_id": "LB-DE62B34572F1", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1"}, {"compound_id": "LB-AFD1008271C4", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1"}, {"compound_id": "LB-555101B25542", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NC[C@H](C)O)c2nc(N)ncc2c1"}, {"compound_id": "LB-AFAD76874B20", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NC[C@@H](C)O)c2nc(N)ncc2c1"}, {"compound_id": "LB-3BEDCD221380", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NC(CO)CO)c2nc(N)ncc2c1"}, {"compound_id": "LB-37BB21F363DA", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1"}, {"compound_id": "LB-601E8E70ABB2", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1"}, {"compound_id": "LB-06FB67630776", "smiles": "CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1"}, {"compound_id": "LB-129142DB4D7D", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1"}, {"compound_id": "LB-781FDBB04301", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1"}, {"compound_id": "LB-DABFAA3C1D24", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1"}, {"compound_id": "LB-0346ECFC5199", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1"}, {"compound_id": "LB-97721C5FDAF1", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1"}, {"compound_id": "LB-AA8B4928EEC8", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCOCCN(C)C)ncc2c1"}, {"compound_id": "LB-9F212C43A14D", "smiles": "CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1"}, {"compound_id": "LB-C37C575205C5", "smiles": "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1"}, {"compound_id": "LB-26AFC959E19A", "smiles": "Cc1nc(-c2cnc(N3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-809241832949", "smiles": "Cc1nc(-c2cnc(NC(C)C)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-177D2F5CFABC", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)nc3)ccn2)cn1"}, {"compound_id": "LB-F65C53F486C8", "smiles": "Cc1cc(NC(=O)NC(=O)Cc2ccc(F)cc2)ncc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-C8E3EA4E97FF", "smiles": "[Cl-].c1ccc(CCCn2c3ccccc3c3ccn4c[n+](-c5ccccc5)cc4c32)cc1"}, {"compound_id": "LB-0820312AFE83", "smiles": "FC(F)(F)c1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4Cc2ccccc2)cc1.[Cl-]"}, {"compound_id": "LB-62AFAC21C2E2", "smiles": "Fc1c(F)c(F)c(Cn2c3ccccc3c3ccn4c[n+](-c5ccc(C(F)(F)F)cc5)cc4c32)c(F)c1F.[Cl-]"}, {"compound_id": "LB-6D04E3BFDCF9", "smiles": "FC(F)(F)c1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4CCCc2ccccc2)cc1.[Cl-]"}, {"compound_id": "LB-AABF6DB3190E", "smiles": "CN(C)c1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4C)cc1.[Cl-]"}, {"compound_id": "LB-2757CF4DBFF0", "smiles": "Clc1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4CCCc2ccccc2)c(Cl)c1.[Cl-]"}, {"compound_id": "LB-9D70F6A23317", "smiles": "COc1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4CCCc2ccccc2)cc1.[Cl-]"}, {"compound_id": "LB-81645F356050", "smiles": "COc1ccc(Nc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3[nH]c2=O)cc1"}, {"compound_id": "LB-4AD629420250", "smiles": "O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1"}, {"compound_id": "LB-D0ED1E678492", "smiles": "O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1"}, {"compound_id": "LB-89C1A56513CF", "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(NC(=O)Cn3c(=O)c4nncn4c4ccccc43)cc2)c1"}, {"compound_id": "LB-155B76D226A4", "smiles": "NC(=O)c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1"}, {"compound_id": "LB-6EC0BDC0B7EE", "smiles": "NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1"}, {"compound_id": "LB-6249F89C720A", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-C6543ADFAB3D", "smiles": "CC1(COc2ccnc(C#Cc3ccc4c5c(oc4c3)C(C)(C)c3cc(OCCN4CCOCC4)ccc3C5=O)c2)CC1"}, {"compound_id": "LB-6FAD08C8D112", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CCC4)ccn3)ccc21"}, {"compound_id": "LB-9D643C40DE65", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-8CF449542625", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4(CO)CC4)ccn3)ccc21"}, {"compound_id": "LB-69C0541EB298", "smiles": "CC1(C)c2cc(OCCN3CCCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-2CA0B5025480", "smiles": "CC1(C)c2cc(OCCN3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-4D4F77424765", "smiles": "CC1(C)c2cc(OCCN3CCNC(=O)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-C8BB4B70B831", "smiles": "CC1(C)c2cc(N3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-47F80BC39146", "smiles": "CC1(C)c2cc(N3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-60E06D0ABF90", "smiles": "CC1(C)c2cc(N3CCNC(=O)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-40D12386FBE4", "smiles": "CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21"}, {"compound_id": "LB-3CD702706E69", "smiles": "CC(C)(C)NC(=O)c1ccnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1"}, {"compound_id": "LB-B0B6AE477E6D", "smiles": "C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br"}, {"compound_id": "LB-D0B33402B755", "smiles": "C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CN(C)C)NCN=C2Nc1ccc(Br)cc1F"}, {"compound_id": "LB-912BCD54CA93", "smiles": "COc1cc2c(cc1OC)C(Oc1cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c1)=NCN2"}, {"compound_id": "LB-230A22112CF5", "smiles": "COc1cc2c(cc1OC)C(Sc1cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c1)=NCN2"}, {"compound_id": "LB-7BED8423C301", "smiles": "O=S1(=O)N=C(NCc2ccc(OC(F)(F)F)cc2)Nc2cc(Cl)ccc21"}, {"compound_id": "LB-28E68B714384", "smiles": "COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(O)CN(C)CC(=O)O"}, {"compound_id": "LB-2CFB00EAD6AF", "smiles": "CC[C@H](C)[C@H](NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O"}, {"compound_id": "LB-C0AE0052711A", "smiles": "CC[C@H](C)[C@@H](NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O"}, {"compound_id": "LB-BC07CB31761F", "smiles": "COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](CS)C(=O)O"}, {"compound_id": "LB-6F5C28A807D9", "smiles": "COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN(C(C)=O)[C@@H](CS)C(=O)O"}, {"compound_id": "LB-7A92DF35AF5E", "smiles": 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{"compound_id": "LB-270103630EA4", "smiles": "CCOC(=O)[C@H](CS)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC"}, {"compound_id": "LB-030D0009349E", "smiles": "CCOC(=O)[C@H](CS)N(CC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)C(C)=O"}, {"compound_id": "LB-9DB565F4B3D1", "smiles": "CCOC(=O)[C@H](CS(=O)(=O)O)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC"}, {"compound_id": "LB-828FE89EC584", "smiles": "CCOC(=O)[C@H](CCSC)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC"}, {"compound_id": "LB-FE200475471D", "smiles": "CCOC(=O)[C@H](CCCNC(=N)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)N[N+](=O)[O-]"}, {"compound_id": "LB-ACE97C2B54CA", "smiles": "CCOC(=O)[C@@H]1CCCN1CC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC"}, {"compound_id": "LB-E5A3D91F8D9C", "smiles": "CCOC(=O)[C@H](Cc1c[nH]cn1)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC"}, {"compound_id": "LB-6A143BAF3C2B", "smiles": "CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC"}, {"compound_id": "LB-680FF314A75C", "smiles": 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{"compound_id": "LB-8242ABE4C039", "smiles": "Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1"}, {"compound_id": "LB-4D7EAD8EE743", "smiles": "C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-ACBA3936278C", "smiles": "C#CCO[C@@H]1[C@H](C)[C@@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-68D8EDAA84F3", "smiles": "Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F"}, {"compound_id": "LB-AA62BDEDD7A6", "smiles": "Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCNCC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F"}, {"compound_id": "LB-870B0FC12275", "smiles": "C=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-FA102100C2F7", "smiles": "C=CC(=O)NCCn1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21"}, {"compound_id": "LB-8DF3078F2374", "smiles": "C=CC(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-E858C9FAD779", "smiles": 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{"compound_id": "LB-5603145DFB62", "smiles": "O=C(Cn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)Nc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1"}, {"compound_id": "LB-9EE1C3F2A355", "smiles": "O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1"}, {"compound_id": "LB-AF9E03D67026", "smiles": "CCn1c(SCCCN2C(=O)c3ccccc3C2=O)nc2cc3ccccc3cc2c1=O"}, {"compound_id": "LB-BB51290E7106", "smiles": "COc1cc2nc(-c3ccccc3)n(-c3nnc(-c4ccc(Cl)cc4)s3)c(=O)c2cc1OC"}, {"compound_id": "LB-2B366347A23C", "smiles": "O=[N+]([O-])c1ccc(COc2ncnc3ccc([N+](=O)[O-])cc23)cc1"}, {"compound_id": "LB-C67828643549", "smiles": "COc1cc2ncnc(Nc3ccncc3C(=O)NCc3cccs3)c2cc1OC"}, {"compound_id": "LB-4C744A9FA130", "smiles": "O=C(Nc1ccc(Oc2nc(Cl)nc3ccccc23)cc1)c1cccnc1"}, {"compound_id": "LB-A48F26673F11", "smiles": "CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\\C(=O)Nc3ccccc32)C1"}, {"compound_id": "LB-E2CD13F0C094", "smiles": "COc1ccc2c(c1)NC(=O)/C2=N\\NC(=O)C1CCCN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1"}, {"compound_id": "LB-811E985B46AB", 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"O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(CCl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1"}, {"compound_id": "LB-97A6581E8F16", "smiles": "O=C(Nc1ccc(Oc2ccc(=O)[nH]n2)cc1)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": "LB-1FE02530D5CB", "smiles": "CCCc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1"}, {"compound_id": "LB-12D890FC880B", "smiles": "CC(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1"}, {"compound_id": "LB-E4837B34EFD2", "smiles": "Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1"}, {"compound_id": "LB-292E867CBCD0", "smiles": "Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(-c4ccccc4)no3)cc2)cn1"}, {"compound_id": "LB-19008FEFB562", "smiles": "CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1"}, {"compound_id": "LB-EDAA97028FBC", "smiles": "CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1"}, {"compound_id": "LB-BB29A8BE78DD", "smiles": "CCOC(=O)Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1"}, {"compound_id": "LB-65A5EEE52A16", "smiles": 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"smiles": "Clc1cccc(Cl)c1CNc1cccc(-c2nc3ccccc3[nH]2)c1"}, {"compound_id": "LB-2667B2E230BD", "smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1"}, {"compound_id": "LB-EFE0C86DF354", "smiles": "O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1"}, {"compound_id": "LB-5BEACCE60AF9", "smiles": "Cc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)nnn1Cc1nc2ccccc2[nH]1"}, {"compound_id": "LB-F3328D958E35", "smiles": "COc1cc(/C=N/NC(=O)c2nnn(Cc3nc4ccccc4[nH]3)c2C)ccc1O"}, {"compound_id": "LB-846FD0C81EBD", "smiles": "O=C(CN1C(=O)S/C(=C\\c2ccc(F)cc2)C1=O)Nc1nc2ccc([N+](=O)[O-])cc2s1"}, {"compound_id": "LB-EE922279A009", "smiles": "O=C(CSc1nc2ccccc2o1)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1"}, {"compound_id": "LB-8B4F7B4A6059", "smiles": "O=C(CSc1nc2ccccc2o1)Nc1ccc(C(=O)NC2CCCCC2)cc1"}, {"compound_id": "LB-9A9E228ED93F", "smiles": "Cc1ccc2oc(SCC(=O)Nc3ccc(C(=O)Nc4cccc(Cl)c4)cc3)nc2c1"}, {"compound_id": "LB-E2A4E3C84D42", "smiles": "COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N/N=C/c1ccc(O)cc1"}, {"compound_id": "LB-ADBA67810675", "smiles": "COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1"}, {"compound_id": "LB-4B09060A1EA9", "smiles": "COc1cc(/C=N/NC(=O)COc2ccc(-c3nc4ccccc4s3)cc2OC)ccc1O"}, {"compound_id": "LB-7E6DFFE5FF36", "smiles": "COC(=O)COc1ccc(/C=N/NC(=O)COc2ccc(-c3nc4ccccc4s3)cc2OC)cc1OC"}, {"compound_id": "LB-747A25AFDEDE", "smiles": "O=C(CCSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1"}, {"compound_id": "LB-768CDC9BB63B", "smiles": "O=C(CCSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1"}, {"compound_id": "LB-3E3BB6D97EA5", "smiles": "Cc1ccc2oc(SCCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc2c1"}, {"compound_id": "LB-E8BB4C9E8016", "smiles": "Cc1ccc2oc(SCCC(=O)Nc3ccc(S(=O)(=O)NC(=O)Nc4ccccc4)cc3)nc2c1"}, {"compound_id": "LB-84F484FB5C9F", "smiles": "CCNC(=S)NS(=O)(=O)c1ccc(NC(=O)CCSc2nc3ccccc3o2)cc1"}, {"compound_id": "LB-DD0C3197F82B", "smiles": "CCNC(=S)NS(=O)(=O)c1ccc(NC(=O)CCSc2nc3cc(C)ccc3o2)cc1"}, {"compound_id": "LB-CFFAB49CDD2C", "smiles": "O=C(CCSc1nc2ccccc2o1)Nc1nnc(-c2ccccc2)s1"}, {"compound_id": "LB-35577BD18AC8", "smiles": "Cc1ccc2oc(SCCC(=O)Nc3nnc(-c4ccccc4)s3)nc2c1"}, {"compound_id": "LB-73063BEF4F68", "smiles": "Nc1c(C(=O)Nc2ccccc2)c(-c2c[nH]c3ccccc23)nn1-c1ccccc1"}, {"compound_id": "LB-8399537FE494", "smiles": "CC(C)c1ccc(NC(=O)c2c(-c3c[nH]c4ccccc34)nn(-c3ccccc3)c2N)cc1"}, {"compound_id": "LB-6D789766CDEF", "smiles": "Nc1c(C(=O)Nc2ccc(Cl)cc2)c(-c2c[nH]c3ccccc23)nn1-c1ccccc1"}, {"compound_id": "LB-CE1488190A8A", "smiles": "Nc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)nn1-c1ccccc1"}, {"compound_id": "LB-528A1741D0B6", "smiles": "Cc1ccc(-n2nc(-c3c[nH]c4ccccc34)c(C(=O)Nc3ccc(Br)cc3)c2N)cc1"}, {"compound_id": "LB-D78FF93A36E4", "smiles": "Cc1ccc(-n2nc(-c3c[nH]c4ccccc34)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2N)cc1"}, {"compound_id": "LB-B483C798E25E", "smiles": "Nc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccc(Br)cc23)nn1-c1ccccc1"}, {"compound_id": "LB-2843873941DE", "smiles": "COc1ccc2[nH]cc(-c3nn(-c4ccccc4)c(N)c3C(=O)Nc3ccc(C(C)C)cc3)c2c1"}, {"compound_id": "LB-D4D7AC503546", "smiles": "COc1ccc2[nH]cc(-c3nn(-c4ccccc4)c(N)c3C(=O)Nc3ccc([N+](=O)[O-])cc3)c2c1"}, {"compound_id": "LB-7F3D2666F00F", "smiles": "Cc1ccc(-n2nc(-c3c[nH]c4ccc(Br)cc34)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2N)cc1"}, {"compound_id": "LB-31E2BDAAAF12", "smiles": "Cc1ccc(-n2nc(-c3cn(-c4ccccc4)c4ccccc34)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2N)cc1"}, {"compound_id": "LB-594C7CF0A673", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-15CC0FCBFD61", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-15E974561F04", "smiles": "CC(C)(C)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1"}, {"compound_id": "LB-A630B8421B51", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-967A5A1D4897", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-0354F4ED9D58", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-8BEB18F81253", "smiles": "Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1"}, {"compound_id": "LB-2600D3E73AB3", "smiles": "COc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1"}, {"compound_id": "LB-5702DED15F12", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CC4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-0B7CD5FBAABA", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-FF26142D0975", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-8FCBCA910601", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)on4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-35A4D71EFA31", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccon4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-5A813B006DEE", "smiles": "Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-73A2E44DC05B", "smiles": "CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-17F830EEC5A4", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(-c5ccc(F)cc5)on4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-447D9EAAAF26", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1"}, {"compound_id": "LB-BA313593F3AA", "smiles": "Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1"}, {"compound_id": "LB-B227B1925AF2", "smiles": "CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1"}, {"compound_id": "LB-B48770F5FD25", "smiles": "CCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1"}, {"compound_id": "LB-33F122B6977A", "smiles": "CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1"}, {"compound_id": "LB-84DFFD387467", "smiles": "CC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)n1"}, {"compound_id": "LB-E046E2F35334", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-FDDA5ED1BD2F", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-1AD114054EFF", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-73BDD82D1E34", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-D5E52D458EA7", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-42DE3ABC9328", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-17C80B63D6D5", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-167F7D495E45", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-F5C9DE090809", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCCC(=O)NO)c4)c3)cc2)no1"}, {"compound_id": "LB-9A2BF9DDB94C", "smiles": "Cc1cc(=O)n(-c2cc(F)ccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1"}, {"compound_id": "LB-B2A6DB5044A8", "smiles": "O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1"}, {"compound_id": "LB-D98DBFA04C42", "smiles": "Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)c1"}, {"compound_id": "LB-200722A71DA1", "smiles": "COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)c1"}, {"compound_id": "LB-7493C2CA9C2A", "smiles": "Cc1ccc(NC(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)cc1Cl"}, {"compound_id": "LB-A1050CBC45A0", "smiles": "COc1cccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCOCC2)c1"}, {"compound_id": "LB-3B95C801A14A", "smiles": "COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N"}, {"compound_id": "LB-4FA7489B9AC5", "smiles": "CC(C)n1cnc(-c2ccc(F)cc2)c1-c1nc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c[nH]1"}, {"compound_id": "LB-315F71B44396", "smiles": "COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl"}, {"compound_id": "LB-E4018BEB9F2F", "smiles": "N#Cc1cnc(Nc2cc(N3CCOCC3)ccn2)s1"}, {"compound_id": "LB-3FD142008822", "smiles": "N#Cc1sc(Nc2ccccc2)nc1Nc1cnc(N)o1"}, {"compound_id": "LB-2352EE40DA3E", "smiles": "N#Cc1sc(Nc2ccccc2)nc1Nc1cnc(N)s1"}, {"compound_id": "LB-967E5524B19E", "smiles": "N#Cc1sc(Nc2ccccc2)nc1NC(=O)CN1CCCCC1"}, {"compound_id": "LB-C4ACA2C0AE0D", "smiles": "N#Cc1sc(Nc2ccccc2)nc1NC(=O)CNNCc1ccccc1"}, {"compound_id": "LB-395AC94BD643", "smiles": "N#Cc1sc(Nc2ccccc2)nc1NC(=O)CNNCC(=O)c1ccc(Cl)cc1"}, {"compound_id": "LB-2BFDCAA53192", "smiles": "N#Cc1c(N)sc(C(=O)NC2=NN=C(O)/C2=C(\\C=C\\c2ccccc2)c2ccccc2)c1N"}, {"compound_id": "LB-19418C420485", "smiles": "Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2ccccc12"}, {"compound_id": "LB-C8CE5845DFD6", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4OC)cc3F)c2cc1OC"}, {"compound_id": "LB-E5FCAE8C6004", "smiles": "Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1"}]}

index.html

@@ -8,208 +8,344 @@
      그것들이 doctype 앞에 놓이고 페이지 전체가 쿼크 모드로 떨어진다. -->
 <style>
   :root{
-    --bg:#f6f7f9; --card:#fff; --ink:#15171c; --muted:#68707d; --line:#e3e6ea;
-    --accent:#2a4d8f; --accent-soft:#e9eff9; --edge:#c8d4e8;
-    --warn:#8a5a00; --warn-soft:#fff6e0; --good:#1d7a4d;
-    --mono:ui-monospace,SFMono-Regular,"SF Mono",Menlo,Consolas,monospace;
-  }
-  @media (prefers-color-scheme: dark){
-    :root:not([data-theme="light"]){
-      --bg:#0f1115; --card:#171a20; --ink:#e7eaee; --muted:#98a0ac; --line:#282d36;
-      --accent:#7aa2e8; --accent-soft:#161e2c; --edge:#2f3a4d;
-      --warn:#e0b23c; --warn-soft:#282112; --good:#4cc98a;
-    }
+    --bg:#f6f7f9;--card:#fff;--ink:#15171c;--muted:#68707d;--line:#e3e6ea;
+    --accent:#2a4d8f;--soft:#e9eff9;--edge:#c8d4e8;--warn:#8a5a00;--warnbg:#fff6e0;
+    --good:#1d7a4d;--mono:ui-monospace,SFMono-Regular,Menlo,Consolas,monospace;
   }
+  @media (prefers-color-scheme:dark){:root:not([data-theme="light"]){
+    --bg:#0f1115;--card:#171a20;--ink:#e7eaee;--muted:#98a0ac;--line:#282d36;
+    --accent:#7aa2e8;--soft:#161e2c;--edge:#2f3a4d;--warn:#e0b23c;--warnbg:#282112;--good:#4cc98a;}}
   :root[data-theme="dark"]{
-    --bg:#0f1115; --card:#171a20; --ink:#e7eaee; --muted:#98a0ac; --line:#282d36;
-    --accent:#7aa2e8; --accent-soft:#161e2c; --edge:#2f3a4d;
-    --warn:#e0b23c; --warn-soft:#282112; --good:#4cc98a;
-  }
+    --bg:#0f1115;--card:#171a20;--ink:#e7eaee;--muted:#98a0ac;--line:#282d36;
+    --accent:#7aa2e8;--soft:#161e2c;--edge:#2f3a4d;--warn:#e0b23c;--warnbg:#282112;--good:#4cc98a;}
   *{box-sizing:border-box}
-  body{margin:0;background:var(--bg);color:var(--ink);line-height:1.72;
+  body{margin:0;background:var(--bg);color:var(--ink);line-height:1.7;
     font-family:-apple-system,BlinkMacSystemFont,"Pretendard","Apple SD Gothic Neo",
-                "Malgun Gothic",Segoe UI,Roboto,sans-serif;-webkit-font-smoothing:antialiased}
-  .wrap{max-width:860px;margin:0 auto;padding:0 20px 96px}
-  code,.mono{font-family:var(--mono)}
-  header{padding:70px 0 38px;border-bottom:1px solid var(--line);margin-bottom:40px}
-  .brand{font-size:clamp(38px,8vw,62px);font-weight:800;letter-spacing:-.035em;margin:0 0 6px;line-height:1.02}
-  .brand span{color:var(--accent)}
-  .kr{font-size:15px;color:var(--muted);margin:0 0 26px}
-  .tag{font-size:clamp(19px,3.4vw,26px);font-weight:700;line-height:1.45;margin:0 0 10px;letter-spacing:-.015em}
-  .tag-en{font-size:14px;color:var(--muted);font-style:italic;margin:0}
-  h2{font-size:13px;font-weight:700;letter-spacing:.14em;text-transform:uppercase;
-     color:var(--accent);margin:56px 0 18px}
-  h3{font-size:19px;font-weight:700;margin:30px 0 10px;letter-spacing:-.01em}
-  p{margin:0 0 16px}.lead{font-size:17px}
-  .quote{border-left:3px solid var(--accent);padding:4px 0 4px 18px;margin:22px 0;
-         font-size:18px;font-weight:600;line-height:1.6}
-  .fig{background:var(--card);border:1px solid var(--line);border-radius:12px;padding:20px 22px;
-       margin:20px 0;font-family:var(--mono);font-size:13.5px;line-height:2.0;overflow-x:auto}
-  .fig .n{color:var(--accent);font-weight:700}.fig .dim{color:var(--muted)}
-  .fig .big{font-size:17px;font-weight:700}
-  .note{background:var(--warn-soft);border:1px solid color-mix(in srgb,var(--warn) 30%,transparent);
-        border-radius:10px;padding:14px 18px;font-size:14.5px;margin:22px 0}
-  table{width:100%;border-collapse:collapse;font-size:14px;margin:18px 0}
-  th{text-align:right;font-weight:600;color:var(--muted);font-size:12px;letter-spacing:.04em;
-     text-transform:uppercase;padding:8px 10px;border-bottom:1px solid var(--line)}
-  th:first-child,td:first-child{text-align:left}
-  td{padding:11px 10px;border-bottom:1px solid var(--line);text-align:right;font-family:var(--mono)}
-  td:first-child{font-family:inherit;font-weight:600}
-  .tw{overflow-x:auto}
-  .bad{color:var(--warn);font-weight:700}.ok{color:var(--good)}
-  ol.cl{list-style:none;counter-reset:c;padding:0;margin:20px 0}
-  ol.cl li{counter-increment:c;position:relative;padding:15px 0 15px 52px;border-top:1px solid var(--line)}
-  ol.cl li:last-child{border-bottom:1px solid var(--line)}
-  ol.cl li::before{content:counter(c);position:absolute;left:0;top:15px;width:30px;height:30px;
-    border-radius:50%;background:var(--accent-soft);color:var(--accent);font-weight:700;font-size:13px;
-    display:flex;align-items:center;justify-content:center;font-family:var(--mono)}
-  ol.cl b{display:block;font-size:16px;margin-bottom:3px}
-  ol.cl span{font-size:14.5px;color:var(--muted)}
-  footer{margin-top:72px;padding-top:26px;border-top:1px solid var(--line);
-         font-size:13px;color:var(--muted);display:flex;gap:18px;flex-wrap:wrap}
-  footer a{color:var(--accent);text-decoration:none}
-  footer a:hover{text-decoration:underline}
-</style>
-</head>
-<body>
-<div class="wrap">
-
-<header>
-  <h1 class="brand">LEAD<span>BOARD</span></h1>
-  <p class="kr">리드보드 · AI 신약 예측 도구 시험대 · 규격 v1.1</p>
-  <p class="tag">신약 예측 도구를,<br>분야별로, 같은 잣대로 잰다.</p>
-  <p class="tag-en">One yardstick, per discipline, for drug prediction tools.</p>
-</header>
-
-<h2>무엇을 하는 곳인가</h2>
-
-<p class="lead">신약을 만들려면 실험 전에 예측해야 할 것이 많고, <strong>분야마다 전문 도구가 따로 있습니다.</strong></p>
-
-<div class="fig">
-흡수·투과 <span class="dim">장에서 흡수되는가</span><br>
-분포 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span class="dim">혈액 단백질에 붙는가 · 뇌까지 가는가</span><br>
-대사 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span class="dim">간에서 얼마나 빨리 사라지는가</span><br>
-독성 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span class="dim">심장(hERG) · 간(DILI) · 변이원성</span><br>
-표적 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span class="dim">키나아제 수백 개 중 어디에 붙는가</span><br>
-임상 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span class="dim">사람 몸에 얼마나 남는가 · 다른 약과 부딪히는가</span>
-</div>
-
-<p>각 칸마다 도구가 수십 개씩 있습니다. 문제는 <strong>그 성능을 누가 재느냐</strong>입니다.
-지금은 개발자가 자기 논문에서, 자기가 고른 데이터로 발표합니다. 같은 문제로 잰 게 아니니 비교가 안 됩니다.</p>
+    "Malgun Gothic",Segoe UI,Roboto,sans-serif;-webkit-font-smoothing:antialiased}
+  .wrap{max-width:960px;margin:0 auto;padding:0 20px 90px}
+  a{color:var(--accent);text-decoration:none}
+  .mono,code{font-family:var(--mono)}
 
-<div class="quote">자동차 연비를 제조사가 스스로 재서 발표하면 아무도 믿지 않습니다.<br>
-공인 시험소가 같은 코스에서 같은 방법으로 재기 때문에 비교가 됩니다.</div>
+  /* nav */
+  nav{position:sticky;top:0;z-index:9;background:color-mix(in srgb,var(--bg) 88%,transparent);
+      backdrop-filter:blur(8px);border-bottom:1px solid var(--line)}
+  nav .in{max-width:960px;margin:0 auto;padding:12px 20px;display:flex;align-items:center;gap:14px}
+  nav .lg{font-weight:800;letter-spacing:-.03em;font-size:18px}
+  nav .lg span{color:var(--accent)}
+  nav .sp{flex:1}
+  nav .u{font-size:13px;color:var(--muted)}
+  .btn{display:inline-block;padding:7px 14px;border-radius:8px;background:var(--accent);
+       color:#fff;font-size:13px;font-weight:600;border:0;cursor:pointer}
+  .btn.g{background:transparent;color:var(--accent);border:1px solid var(--edge)}
+  .crumb{font-size:13px;color:var(--muted);margin:22px 0 4px}
 
-<p><strong>LEADBOARD는 분야별로, 같은 문제로, 같은 잣대로 평가합니다.</strong>
-시험이 공정하려면 문제를 미리 알려주면 안 되므로, <strong>정답을 배포하지 않습니다.</strong>
-도구 개발자는 화합물의 구조만 받고, 예측값을 제출하면 채점은 우리가 합니다.</p>
+  header.hero{padding:52px 0 30px;border-bottom:1px solid var(--line);margin-bottom:26px}
+  .brand{font-size:clamp(34px,7vw,54px);font-weight:800;letter-spacing:-.035em;margin:0 0 4px;line-height:1.05}
+  .brand span{color:var(--accent)}
+  .tag{font-size:clamp(17px,3vw,22px);font-weight:700;margin:16px 0 6px;letter-spacing:-.015em}
+  .sub{font-size:14px;color:var(--muted);margin:0}
 
-<h2>그럼 시험소는 누가 검증하나</h2>
+  .stats{display:grid;grid-template-columns:repeat(auto-fit,minmax(120px,1fr));gap:12px;margin:24px 0 8px}
+  .stat{background:var(--card);border:1px solid var(--line);border-radius:10px;padding:14px 16px}
+  .stat b{display:block;font-size:24px;font-weight:800;font-family:var(--mono);letter-spacing:-.02em}
+  .stat span{font-size:12px;color:var(--muted)}
 
-<p>그래서 채점자인 우리가 <strong>먼저</strong> 공개합니다 —
-아무것도 학습하지 않은 <strong>기준선</strong>, 그 분야의 <strong>실험 오차 범위</strong>,
-그리고 점수마다 각인된 <strong>데이터·채점기 지문</strong>.</p>
+  h2{font-size:12px;font-weight:700;letter-spacing:.14em;text-transform:uppercase;
+     color:var(--accent);margin:44px 0 14px}
+  h3{font-size:19px;font-weight:700;margin:26px 0 8px;letter-spacing:-.01em}
+  p{margin:0 0 14px}
 
-<p><strong>우리 점수를 믿어달라고 하지 않습니다. 확인해보라고 합니다.</strong></p>
+  .grid{display:grid;grid-template-columns:repeat(auto-fill,minmax(240px,1fr));gap:14px}
+  .cc{background:var(--card);border:1px solid var(--line);border-radius:12px;padding:18px;
+      cursor:pointer;transition:border-color .15s,transform .1s;display:block}
+  .cc:hover{border-color:var(--edge);transform:translateY(-1px)}
+  .cc.off{opacity:.62;cursor:default}
+  .cc .ico{font-size:22px}
+  .cc .nm{font-weight:700;font-size:16px;margin:6px 0 2px}
+  .cc .ds{font-size:13px;color:var(--muted);line-height:1.55;min-height:42px}
+  .cc .mt{margin-top:12px;padding-top:10px;border-top:1px solid var(--line);
+          font-family:var(--mono);font-size:12px;color:var(--muted);
+          display:flex;justify-content:space-between;gap:8px}
+  .pill{display:inline-block;font-size:11px;font-family:var(--mono);padding:2px 7px;
+        border-radius:20px;background:var(--soft);color:var(--accent);font-weight:700}
+  .pill.gr{background:transparent;border:1px solid var(--line);color:var(--muted)}
 
-<h2>개막 부문 · 실측</h2>
+  .tabs{display:flex;gap:4px;flex-wrap:wrap;border-bottom:1px solid var(--line);margin:18px 0 0}
+  .tab{padding:9px 15px;font-size:14px;font-weight:600;color:var(--muted);cursor:pointer;
+       border:0;background:none;border-bottom:2px solid transparent;margin-bottom:-1px}
+  .tab.on{color:var(--accent);border-bottom-color:var(--accent)}
+  .tabs.sub{border-bottom:0;margin:14px 0 6px}
+  .tabs.sub .tab{font-size:13px;padding:6px 12px;border-radius:7px;border-bottom:0}
+  .tabs.sub .tab.on{background:var(--soft)}
 
-<p>아래 값은 전부 <strong>우리가 직접 잰 것</strong>입니다. 데이터는 ChEMBL_37,
-분할은 <strong>최초 보고 연도 기준 2022년</strong>, 기준선은 튜닝 없는 기본값입니다.</p>
+  table{width:100%;border-collapse:collapse;font-size:13.5px;margin:14px 0}
+  th{text-align:right;font-weight:600;color:var(--muted);font-size:11px;letter-spacing:.05em;
+     text-transform:uppercase;padding:8px 9px;border-bottom:1px solid var(--line)}
+  th:first-child,td:first-child{text-align:left}
+  th:nth-child(2),td:nth-child(2){text-align:left}
+  td{padding:10px 9px;border-bottom:1px solid var(--line);text-align:right;font-family:var(--mono)}
+  td:nth-child(2){font-family:inherit;font-weight:600}
+  .tw{overflow-x:auto}
+  tr.base td{color:var(--muted)}
+  tr.nb td{background:color-mix(in srgb,var(--warn) 7%,transparent)}
+  .fig{background:var(--card);border:1px solid var(--line);border-radius:12px;padding:18px 20px;
+       margin:16px 0;font-family:var(--mono);font-size:13px;line-height:1.95;overflow-x:auto}
+  .fig .n{color:var(--accent);font-weight:700}.fig .dim{color:var(--muted)}
+  .note{background:var(--warnbg);border:1px solid color-mix(in srgb,var(--warn) 30%,transparent);
+        border-radius:10px;padding:13px 16px;font-size:14px;margin:16px 0}
+  .kv{display:grid;grid-template-columns:150px 1fr;gap:6px 14px;font-size:14px;margin:14px 0}
+  .kv dt{color:var(--muted)}
+  .kv dd{margin:0;font-family:var(--mono);font-size:13px}
+  textarea,input[type=text]{width:100%;padding:10px 12px;border:1px solid var(--line);
+    border-radius:8px;background:var(--card);color:var(--ink);font-family:var(--mono);font-size:13px}
+  label{display:block;font-size:13px;font-weight:600;margin:14px 0 5px}
+  .hint{font-size:12px;color:var(--muted);font-weight:400}
+  footer{margin-top:60px;padding-top:22px;border-top:1px solid var(--line);
+    font-size:13px;color:var(--muted);display:flex;gap:16px;flex-wrap:wrap}
+</style>
+</head>
+<body>
 
-<div class="tw"><table id="bt">
-  <thead><tr>
-    <th>부문</th><th>테스트</th><th>AUROC</th><th>최선 기준선 MAE</th>
-    <th>실험 잡음</th><th>오차÷잡음</th><th>임계 노출</th>
-  </tr></thead>
-  <tbody><tr><td colspan="7" style="text-align:center;color:var(--muted)">불러오는 중…</td></tr></tbody>
-</table></div>
+<nav><div class="in">
+  <a class="lg" href="#/">LEAD<span>BOARD</span></a>
+  <span class="pill gr" id="spec">v1.1</span>
+  <span class="sp"></span>
+  <span class="u" id="who"></span>
+</div></nav>
 
-<div class="note" id="rd"></div>
+<div class="wrap" id="app"></div>
 
-<h3>이 표를 읽는 법</h3>
+<footer class="wrap" style="padding-bottom:40px">
+  <span>LEADBOARD · FINAL-Bench / VIDRAFT</span>
+  <a href="/api/health">API</a>
+  <a href="https://huggingface.co/spaces/FINAL-Bench/open-discovery-challenge">ODC</a>
+  <a href="https://huggingface.co/spaces/FINAL-Bench/open-materials-challenge">OMC</a>
+</footer>
 
-<p><strong>오차÷잡음</strong>이 이 표의 핵심입니다. 1에 가까울수록 모델 오차가 실험 오차와
-같아진다는 뜻이고, 그 지점부터는 모델을 개선해도 <strong>측정의 흔들림을 맞히는 일</strong>이 됩니다.</p>
+<script>
+const $ = s => document.querySelector(s);
+const app = $("#app");
+const f = (x,d=3) => (x==null||isNaN(x)) ? "—" : Number(x).toFixed(d);
+const esc = s => String(s??"").replace(/[&<>"]/g,c=>({"&":"&amp;","<":"&lt;",">":"&gt;",'"':"&quot;"}[c]));
+let CATS=null, ME=null;
 
-<p><strong>임계 노출</strong>은 분류 임계선에서 실험 오차 한 칸 안에 있는 테스트 화합물의 비율입니다.
-이 값이 높은 부문은 라벨 자체가 흔들리므로 <strong>회귀를 주지표로</strong> 둡니다.</p>
+async function j(u,o){ const r=await fetch(u,o); if(!r.ok) throw new Error(await r.text()); return r.json(); }
 
-<h2>분할을 바꾸면 어떻게 되는가</h2>
+async function boot(){
+  try{ ME = await j("/api/me"); }catch(e){ ME={user:null}; }
+  $("#who").innerHTML = ME.user
+    ? `${esc(ME.user.user)} · <a href="/logout">로그아웃</a>`
+    : (ME.login_enabled ? `<a href="/login?next=${encodeURIComponent(location.hash||"#/")}">HF 로그인</a>` : "");
+  CATS = await j("/api/categories");
+  $("#spec").textContent = CATS.spec;
+  route();
+}
+window.addEventListener("hashchange", route);
 
-<p>같은 데이터, 같은 모델(Morgan+LightGBM 기본값), 같은 테스트 비율.
-<strong>분할 방식만</strong> 바꿔 hERG에서 측정했습니다.</p>
+function route(){
+  const p = (location.hash||"#/").slice(2).split("/").filter(Boolean);
+  window.scrollTo(0,0);
+  if(!p.length) return hub();
+  if(p[0]==="c") return category(p[1]);
+  if(p[0]==="b") return board(p[1], p[2]||"rank");
+  hub();
+}
 
-<div class="fig">
-무작위 분할 <span class="dim">(5시드 평균)</span> &nbsp;&nbsp;AUROC <span class="n">0.818</span> &nbsp;· MAE <span class="n">0.457</span><br>
-시간 분할 &nbsp;&nbsp;<span class="dim">(2022 기준)</span> &nbsp;&nbsp;&nbsp;&nbsp;AUROC <span class="n">0.606</span> &nbsp;· MAE <span class="n">0.599</span><br>
-<br>
-<span class="big">AUROC −0.211 &nbsp;·&nbsp; MAE +0.142 log</span>
-</div>
+/* ---------------- 허브 ---------------- */
+function hub(){
+  const t = CATS.totals;
+  app.innerHTML = `
+  <header class="hero">
+    <h1 class="brand">LEAD<span>BOARD</span></h1>
+    <p class="sub">리드보드 · AI 신약 예측 도구 시험대</p>
+    <p class="tag">신약 예측 도구를, 분야별로, 같은 잣대로 잰다.</p>
+    <p class="sub">정답은 나눠주지 않는다. 대신 기준선과 실험 오차를 먼저 공개한다.</p>
+  </header>
+  <div class="stats">
+    <div class="stat"><b>${t.open}</b><span>개설 부문</span></div>
+    <div class="stat"><b>${t.planned}</b><span>계획 부문</span></div>
+    <div class="stat"><b>${CATS.categories.length}</b><span>카테고리</span></div>
+    <div class="stat"><b>8</b><span>규격 조항</span></div>
+  </div>
+  <h2>카테고리</h2>
+  <div class="grid">${CATS.categories.map(cardHTML).join("")}</div>
+  <h2>이 표를 믿을 이유</h2>
+  <p>채점자인 우리가 <b>먼저</b> 공개합니다 — 아무것도 학습하지 않은 <b>기준선</b>,
+  그 분야의 <b>실험 오차 범위</b>, 점수마다 각인된 <b>데이터 지문</b>.
+  <b>우리 점수를 믿어달라고 하지 않습니다. 확인해보라고 합니다.</b></p>
+  <div class="fig">
+1 정답 비배포 <span class="dim">— 부문마다 분할 등급·정답 등급을 공시</span><br>
+2 점수마다 데이터·채점기 지문<br>
+3 기준선은 표에서 내려가지 않는다<br>
+4 잡음 바닥을 먼저 공시한다 <span class="dim">— 그 안에 든 차이는 순위로 안 친다</span><br>
+5 누출은 매 제출마다 검사한다<br>
+6 결과 제출과 모델 제출을 구분한다<br>
+7 미산출은 0점이 아니다<br>
+8 되풀이 제출로는 순위가 오르지 않는다 <span class="dim">— Ladder, ICML 2015</span>
+  </div>`;
+}
 
-<p>분할 방식이 공시되지 않은 순위표의 숫자는 <strong>그 자체로 비교가 불가능합니다.</strong>
-같은 데이터에서 분할 하나가 AUROC를 0.21 움직입니다.</p>
+function cardHTML(c){
+  const on = c.open>0;
+  const best = (c.board_cards||[]).sort((a,b)=>b.n_test-a.n_test)[0];
+  const inner = `
+    <div class="ico">${c.icon}</div>
+    <div class="nm">${esc(c.name)} <span class="pill ${on?"":"gr"}">${on?c.open+" 개설":"준비 중"}</span></div>
+    <div class="ds">${esc(c.desc)}</div>
+    <div class="mt"><span>부문 ${c.planned}</span>
+      <span>${best?`${esc(best.board)} 잡음 ${f(best.noise_floor.sd_single)}`:"—"}</span></div>`;
+  return on ? `<a class="cc" href="#/c/${c.id}">${inner}</a>`
+            : `<div class="cc off">${inner}</div>`;
+}
 
-<h2>채점자가 스스로에게 부과하는 8개 조항</h2>
+/* ---------------- 카테고리 ---------------- */
+function category(id){
+  const c = CATS.categories.find(x=>x.id===id);
+  if(!c) return hub();
+  const bs = c.board_cards||[];
+  app.innerHTML = `
+    <div class="crumb"><a href="#/">전체</a> › ${esc(c.name)}</div>
+    <h1 style="font-size:30px;margin:0 0 4px;letter-spacing:-.02em">${c.icon} ${esc(c.name)}</h1>
+    <p class="sub">${esc(c.desc)} · 계획 ${c.planned}부문 · 개설 ${c.open}</p>
+    ${bs.length ? `<div class="tabs">${bs.map(b=>
+        `<a class="tab" href="#/b/${encodeURIComponent(b.board)}">${esc(b.board)}</a>`).join("")}</div>
+       <div class="grid" style="margin-top:18px">${bs.map(boardMini).join("")}</div>`
+      : `<div class="note">이 카테고리는 아직 개설된 부문이 없습니다.
+         홀드아웃과 잡음 바닥이 준비되는 대로 엽니다.</div>`}`;
+}
 
-<ol class="cl">
-  <li><b>정답은 배포하지 않는다</b><span>시간 분할 · 재큐레이션 · 미공개 실측으로만 홀드아웃을 만들고, 부문마다 어느 방식인지 명시한다</span></li>
-  <li><b>점수마다 두 개의 지문</b><span>데이터 판본과 채점 코드의 SHA-256. 지문이 다른 점수는 같은 표에 세우지 않는다</span></li>
-  <li><b>기준선은 표에서 내려가지 않는다</b><span>상수 예측 · 최근접 이웃 · Morgan+LightGBM 영구 등재. 못 넘은 제출은 기준선 아래 그대로 표시한다</span></li>
-  <li><b>잡음 바닥을 먼저 공시한다</b><span>���은 화합물을 서로 다른 논문에서 잰 차이로 산출한다. 그 안에 든 제출은 같은 계단에 묶는다</span></li>
-  <li><b>누출은 매 제출마다 검사한다</b><span>구조 동일 · 골격 중복 · Tanimoto 근접도 · 사전학습 오염. 결과는 점수와 함께 공시한다</span></li>
-  <li><b>결과 제출과 모델 제출을 구분한다</b><span>컨테이너까지 제출해 우리가 직접 돌려본 것만 [검증됨] 표시를 받는다</span></li>
-  <li><b>미산출은 0점이 아니다</b><span>구한 축은 점수로 남기고 못 구한 축은 비운다. 측정하지 못한 것과 측정해서 나쁜 것은 다르다</span></li>
-  <li><b>되풀이 제출로는 순위가 오르지 않는다</b><span>직전 최고점을 잡음 바닥 이상으로 넘었을 때만 새 점수를 공개한다 (Blum &amp; Hardt, ICML 2015)</span></li>
-</ol>
+function boardMini(b){
+  return `<a class="cc" href="#/b/${encodeURIComponent(b.board)}">
+    <div class="nm">${esc(b.board)}
+      <span class="pill">${b.split_grade}/${b.answer_grade}</span></div>
+    <div class="ds">테스트 ${b.n_test.toLocaleString()}개 · 잡음 바닥 ${f(b.noise_floor.sd_single)}<br>
+      최선 기준선 ${esc(b.best_baseline)} ${f((b.baselines[b.best_baseline]||{}).mae)}</div>
+    <div class="mt"><span>${esc(b.source)}</span><span>오차÷잡음 ${f(b.error_over_noise,2)}×</span></div></a>`;
+}
 
-<h2>참가</h2>
+/* ---------------- 부문 ---------------- */
+async function board(name, tab){
+  const b = await j("/api/board/"+encodeURIComponent(name));
+  const cat = CATS.categories.find(c=>(c.boards||[]).includes(name));
+  const T = [["rank","순위"],["submit","제출"],["info","부문 정보"]];
+  app.innerHTML = `
+    <div class="crumb"><a href="#/">전체</a> › <a href="#/c/${cat?cat.id:""}">${esc(cat?cat.name:"")}</a> › ${esc(b.board)}</div>
+    <h1 style="font-size:30px;margin:0 0 4px;letter-spacing:-.02em">${esc(b.board)}
+      <span class="pill">${b.split_grade}/${b.answer_grade}</span></h1>
+    <p class="sub">${esc(b.source)} · ${esc(b.target)} · ${esc(b.type)} ·
+       테스트 ${b.n_test.toLocaleString()}개 · 잡음 바닥 ${f(b.noise_floor.sd_single)} log</p>
+    <div class="tabs sub">${T.map(([k,l])=>
+      `<a class="tab ${k===tab?"on":""}" href="#/b/${encodeURIComponent(name)}/${k}">${l}</a>`).join("")}</div>
+    <div id="pane">불러오는 중…</div>`;
+  if(tab==="rank") return paneRank(b);
+  if(tab==="submit") return paneSubmit(b);
+  paneInfo(b);
+}
 
-<div class="fig">
-① 테스트 화합물의 <span class="n">구조만</span> 받는다 &nbsp;<span class="dim">라벨은 없다</span><br>
-② 예측값을 올린다 &nbsp;<span class="dim">predictions.csv — compound_id, prediction [, uncertainty]</span><br>
-③ 자동 채점 · 누출 검사 · 지문 각인<br>
-④ 기준선 · 잡음 바닥과 함께 표에 오른다<br>
-&nbsp;&nbsp;&nbsp;<span class="dim">컨테이너까지 올리면 우리가 직접 돌려 [검증됨]을 붙인다</span>
-</div>
+async function paneRank(b){
+  const d = await j(`/api/board/${encodeURIComponent(b.board)}/leaderboard`);
+  const nf = d.noise_floor;
+  const rows = d.rows.map(r=>`<tr class="${r.kind==="baseline"?"base":""} ${r.within_noise?"nb":""}">
+      <td>${r.rank??"—"}</td><td>${esc(r.method)}</td><td>${esc(r.user)}</td>
+      <td>${f(r.mae)}</td><td>${f(r.auroc)}</td><td>${f(r.prauc)}</td>
+      <td>${r.kind==="baseline"?'<span class="pill gr">기준선</span>':
+          (r.verified?'<span class="pill">검증됨</span>':'<span class="pill gr">제출됨</span>')}</td></tr>`).join("");
+  $("#pane").innerHTML = `
+    <div class="tw"><table>
+      <thead><tr><th>#</th><th>방법</th><th>제출자</th><th>MAE</th><th>AUROC</th><th>PR-AUC</th><th>등급</th></tr></thead>
+      <tbody>${rows}</tbody></table></div>
+    <div class="note"><b>잡음 바닥 ${f(nf)} log.</b> 최고 성적에서 이 폭 안에 든 항목은
+      노란 바탕으로 표시했고, <b>순위 차이로 주장하지 않습니다</b> (4조).
+      기준선 3종은 표에서 내려가지 않습니다 (3조).</div>
+    ${d.updated?`<p class="sub">순위 갱신 ${new Date(d.updated*1000).toLocaleString("ko-KR")}</p>`:
+      `<p class="sub">아직 참가 제출이 없습니다. 표에 있는 것은 기준선뿐입니다.</p>`}`;
+}
 
-<div class="note">접수 개설 준비 중입니다. 홀드아웃과 잡음 바닥은 위 표대로 확정되었습니다.</div>
+function paneInfo(b){
+  const nf=b.noise_floor, bl=b.baselines;
+  $("#pane").innerHTML = `
+    <h3>등급</h3>
+    <dl class="kv">
+      <dt>분할 등급</dt><dd>${b.split_grade} — ${esc(b.split_grade_note||"")}</dd>
+      <dt>정답 등급</dt><dd>${b.answer_grade} — ${esc(b.answer_grade_note||"")}</dd>
+    </dl>
+    <h3>홀드아웃</h3>
+    <dl class="kv">
+      <dt>출처</dt><dd>${esc(b.source)} · ${esc(b.target)} · ${esc(b.type)}</dd>
+      <dt>분할 기준일</dt><dd>${b.cut} (최초 보고 연도)</dd>
+      <dt>훈련 / 테스트</dt><dd>${b.n_train.toLocaleString()} / ${b.n_test.toLocaleString()}</dd>
+      <dt>구조 겹침</dt><dd>0 (시간분할 정의상)</dd>
+      <dt>분류 임계</dt><dd>p &gt; ${b.threshold} · 양성 ${(b.positive_rate*100).toFixed(1)}%</dd>
+      <dt>데이터 지문</dt><dd>${esc(b.dataset_sha)}</dd>
+    </dl>
+    <h3>잡음 바닥 (4조)</h3>
+    <div class="fig">
+비교쌍 <span class="n">${nf.pairs.toLocaleString()}</span> · 화합물 <span class="n">${nf.compounds.toLocaleString()}</span>
+ <span class="dim">— 같은 화합물을 서로 다른 논문에서 잰 차이</span><br>
+중앙값 ${f(nf.median)} · 평균 ${f(nf.mean)} · 90분위 ${f(nf.p90)}<br>
+<b>단일 측정 SD 추정 <span class="n">${f(nf.sd_single)}</span> log</b>
+    </div>
+    <div class="note">분류 임계선에서 실험 오차 한 칸 안에 있는 테스트 화합물이
+      <b>${b.near_pct}%</b> 입니다. ${b.near_pct>45?"절반 가까이가 재측정하면 라벨이 뒤집힐 수 있어 <b>회귀를 주지표</b>로 둡니다.":"분류 지표를 함께 씁니다."}</div>
+    <h3>기준선 (3조)</h3>
+    <div class="tw"><table><thead><tr><th>기준선</th><th>MAE</th><th>AUROC</th><th>PR-AUC</th></tr></thead>
+      <tbody>${Object.entries(bl).map(([k,v])=>
+        `<tr><td>${esc(k)}</td><td>${f(v.mae)}</td><td>${f(v.auroc)}</td><td>${f(v.prauc)}</td></tr>`).join("")}
+        <tr class="base"><td>(실험 잡음 바닥)</td><td>${f(nf.sd_single)}</td><td>—</td><td>—</td></tr>
+      </tbody></table></div>
+    <p class="sub">${b.beats_constant
+      ? "학습 기준선이 상수 예측을 넘었습니다."
+      : "<b>학습 기준선이 상수 예측을 넘지 못했습니다.</b> 3조가 없었다면 이 사실은 표에 나타나지 않습니다."}</p>`;
+}
 
-<footer>
-  <span>LEADBOARD · FINAL-Bench / VIDRAFT</span>
-  <a href="/api/boards">API</a>
-  <a href="https://huggingface.co/spaces/FINAL-Bench/open-discovery-challenge">Open Discovery Challenge</a>
-  <a href="https://huggingface.co/spaces/FINAL-Bench/open-materials-challenge">Open Materials Challenge</a>
-</footer>
+function paneSubmit(b){
+  const url = `/api/board/${encodeURIComponent(b.board)}/testset`;
+  $("#pane").innerHTML = `
+    <h3>① 테스트셋 받기</h3>
+    <p>화합물 <b>${b.n_test.toLocaleString()}개</b>의 구조(SMILES)만 들어 있습니다. 라벨은 없습니다.</p>
+    <p><a class="btn" href="${url}" download>테스트셋 내려받기</a>
+       <span class="hint">&nbsp;${esc(b.board)}_test.json</span></p>
+    <h3>② 예측 올리기</h3>
+    ${ME.user ? `
+      <label>방법 이름 <span class="hint">순위표에 이렇게 표시됩니다</span></label>
+      <input type="text" id="m" placeholder="예: my-gnn-ensemble-v2" maxlength="60">
+      <label>학습에 쓴 데이터 <span class="hint">5조 누출 검사에 씁니다</span></label>
+      <input type="text" id="td" placeholder="예: ChEMBL34 + 사내 데이터">
+      <label>예측값 JSON <span class="hint">{"LB-XXXX": 6.42, ...} — p 스케일 (−log10 M)</span></label>
+      <textarea id="p" rows="7" placeholder='{"LB-A1B2C3D4E5F6": 6.42, "...": 5.10}'></textarea>
+      <p style="margin-top:14px"><button class="btn" id="go">제출</button>
+         <span class="hint" id="msg"></span></p>
+      <div class="note"><b>8조.</b> 되풀이 제출로는 순위가 오르지 않습니다.
+        직전 최고점을 잡음 바닥 <b>${f(b.noise_floor.sd_single)}</b> 이상으로 넘었을 때만 새 점수가 공개됩니다.
+        하루 제출 한도 ${ME.daily_cap}회.</div>`
+      : `<div class="note">제출하려면 HF 계정으로 로그인해야 합니다.
+         <a href="/login?next=${encodeURIComponent(location.hash)}">로그인</a></div>`}
+    <h3>③ 컨테이너까지 올리면 (선택)</h3>
+    <p>모델과 추론 환경을 함께 제출하면 <b>우리가 직접 돌려</b> 같은 숫자가 나오는지 확인하고
+       <span class="pill">검증됨</span> 표시를 붙입니다 (6조).</p>`;
+  const go = $("#go");
+  if(go) go.onclick = async () => {
+    const msg = $("#msg");
+    let preds;
+    try{ preds = JSON.parse($("#p").value); }
+    catch(e){ msg.textContent = "예측값이 올바른 JSON 이 아닙니다."; return; }
+    msg.textContent = "보내는 중…"; go.disabled = true;
+    try{
+      const r = await j("/api/submit",{method:"POST",headers:{"Content-Type":"application/json"},
+        body:JSON.stringify({board:b.board, method:$("#m").value.trim(),
+          predictions:preds, training_data:$("#td").value.trim()})});
+      msg.innerHTML = `접수됐습니다. 제출 번호 <code>${esc(r.submission_id)}</code> · 채점은 워커가 합니다.`;
+    }catch(e){
+      let t = String(e.message||e);
+      try{ t = JSON.parse(t).detail || t; }catch(_){}
+      msg.textContent = t;
+    }
+    go.disabled = false;
+  };
+}
 
-</div>
-<script>
-const f=(x,d=3)=>x==null?"—":Number(x).toFixed(d);
-fetch("/api/boards").then(r=>r.json()).then(d=>{
-  const tb=document.querySelector("#bt tbody"); tb.innerHTML="";
-  let win=0;
-  d.boards.forEach(b=>{
-    const bl=b.baselines||{}, best=b.best_baseline, nf=(b.noise_floor||{}).sd_single;
-    const au=Math.max(...Object.values(bl).map(v=>v.auroc||0));
-    const near=b.n_test?100*b.near_threshold/b.n_test:null;
-    if(b.beats_constant) win++;
-    const r=document.createElement("tr");
-    r.innerHTML=`<td>${b.board}</td><td>${(b.n_test||0).toLocaleString()}</td>`
-      +`<td>${f(au)}</td>`
-      +`<td>${f(bl[best]?.mae)} <span class="dim" style="font-size:11px">${best==="Morgan+LightGBM"?"":"("+best+")"}</span></td>`
-      +`<td>${f(nf)}</td>`
-      +`<td class="${b.error_over_noise<1.3?"bad":""}">${f(b.error_over_noise,2)}×</td>`
-      +`<td class="${near>45?"bad":""}">${near==null?"—":near.toFixed(1)+"%"}</td>`;
-    tb.appendChild(r);
-  });
-  document.getElementById("rd").innerHTML =
-    `<strong>${d.n}개 부문 중 ${win}개</strong>에서 학습 기준선(Morgan+LightGBM)이 상수 예측을 넘었습니다. `
-    +`나머지에서는 <strong>아무것도 학습하지 않은 상수 예측이 더 정확했습니다.</strong> `
-    +`3조가 없었다면 이 사실은 표에 나타나지 않습니다.`;
-}).catch(e=>{
-  document.querySelector("#bt tbody").innerHTML=
-    '<tr><td colspan="7" style="text-align:center;color:var(--muted)">부문 자료를 불러오지 못했습니다</td></tr>';
-});
+boot().catch(e => { app.innerHTML =
+  `<div class="note">화면을 불러오지 못했습니다. ${esc(e.message||e)}</div>`; });
 </script>
 </body>
 </html>