input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cc1ncc7c4n1.C17(C)CN6C(=O)O1.c16ccnc5n1.C5(F)(F)F.C14CCNCC1 | [
422.167808572,
0.5263157894736842,
8,
1,
4,
11,
30,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
C=CC6.N632.C3C=C.C2C(O)=Nc1cc4ccc15.O4C.O5C | [
290.163042564,
0.3125,
5,
1,
1,
5,
21,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCCC%11.N8%11%12.C%12CC6.N6(C)C.C8(=O)C4.N14C[C@H]5[C@@H]9[C@@H]17.c15cc%10c2c(c1)OCO2.C%10O.C9(=O)O.C7C%13.n1%13cccn1 | [
557.3213340959999,
0.6206896551724138,
11,
2,
4,
11,
40,
15,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CN74.C7%12.c1%12ccccc15.N%115.c1%11ncc2nnn9c2n1.c19ccccc16.C%106.N%108C.C18CCCCC1.C14CCCCC1 | [
538.353243344,
0.5,
8,
1,
6,
8,
40,
9,
0,
2,
0,
2,
2,
2,
4,
2,
0,
2
] |
O=C4C3.N13CCC5(O)CC1.c15ccc(F)cc1.N14CCOc2ccccc21 | [
370.169270816,
0.38095238095238093,
5,
1,
4,
6,
27,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO7.c17ccc(S4(=O)=O)cc15.N14CCOCC1.C5CC6=O.N68C.C83.c13nc9no1.c19ccccc1 | [
500.172955616,
0.375,
10,
0,
4,
11,
35,
9,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO4.C4(=O)CC5.S56.C6C(O)=N[C@@H]32.c12ccc(F)cc1.c13cccs1 | [
367.071213656,
0.29411764705882354,
4,
1,
2,
7,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=[N+]([O-])c1cnc3cc12.O3C(F)(F)F.C2(F)F | [
258.006383056,
0.2857142857142857,
5,
0,
1,
10,
17,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCC4.C14CCN5CC1.c15ccc(C=6cc1.C1=6SC(=S)N7C1=O.C7C(O)=NS(=O)(=O)C(F)(F)F | [
535.088103908,
0.47619047619047616,
7,
1,
3,
13,
34,
7,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CC5.O54.c14ccc6cc1.N6C(S)=N/N=C(/C)c1nc2ccccc2s1 | [
370.09220319599996,
0.16666666666666666,
5,
1,
3,
7,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC18C=CC=CN1.c18c2nc(c6c3ccc([nH]3)c9c3nc(c7c4ccc1[nH]4)C=C3)C=C2.C16(C)C=CC=CN1.C19(C)C=CC=CN1.C17(C)C=CC=CN1 | [
682.353243344,
0.18181818181818182,
8,
6,
9,
8,
52,
4,
0,
0,
6,
6,
0,
3,
3,
0,
0,
0
] |
OC(=Nc1ccccc1)C1CCCN1C(O)=NC32.C13CC1.C12CC1 | [
327.19467704,
0.5789473684210527,
5,
2,
4,
5,
24,
5,
0,
2,
1,
3,
1,
0,
1,
2,
1,
3
] |
CO5.c15ccccc17.N17CCN6CC1.C6[C@@H]4O.c14cccc3c1.C3(F)(F)F | [
380.171162636,
0.4,
4,
1,
3,
7,
27,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
O=C(O)C=2S.C=2c1ccc(Cl)c(F)c1 | [
231.976106332,
0,
2,
1,
1,
5,
14,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO5.c15cc3cc2c1OCO2.C63.[NH2+]67.C7CCC4.[NH+]14CCCC[C@@H]1C | [
336.2401957241799,
0.6842105263157895,
5,
3,
3,
5,
24,
8,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
[Sn].c1ccc6cc1.C6%24%14[C+](C%22%127C([C-](C%195%13C%21%263(C%25%168C%15%11%20.c1%24ccccc1.c1%14ccccc1.c1%22ccccc1.c1%12ccccc1.c17ccccc1.c1%19ccccc1.c15ccccc1.c1%13ccccc1.c1%21ccccc1.c1%26ccccc1.c13ccccc1.c1%25ccccc1.c1%16ccccc1.c18ccccc1.c1%15ccccc1.c1%11ccccc1.c1%20ccccc1.c1ccc%23cc1.[C]%23%179.c1%17ccccc1.c19ccccc1.c1ccc4cc1.[C]4%10%18.c1%10ccccc1.c1%18ccccc1 | [
2100.84119854,
0.04516129032258064,
0,
0,
24,
1,
156,
32,
6,
0,
0,
0,
24,
0,
24,
0,
0,
0
] |
CC3C.N32.C2(C)C(C)C4.c14cnn(C)c1 | [
209.18919773599998,
0.75,
3,
1,
1,
3,
15,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC(C)CS(=O)(=O)CC4=O.N14CCOC3C1.c13ccc(Cl)c(Cl)c1 | [
393.056834512,
0.5625,
5,
0,
2,
8,
24,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC7.C127CC3CN4CCc5c([nH]c6ccc8cc56)C(C3)(C(=O)O1)C42.O8C | [
352.1786926279999,
0.5714285714285714,
5,
1,
7,
5,
26,
2,
0,
1,
4,
5,
1,
1,
2,
1,
3,
4
] |
CCC2.c12occc1C(O)=NC(CC)(CC)CC(=O)O | [
281.162708216,
0.6,
5,
2,
1,
5,
20,
8,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
[CH-]=C(N=C(N=[C-]c1ccccc1O)c1cccc4c1)c1ccccc1O.C34=O.O32.C2C(CCCCCCC)CCCCCCCCC.[Li+] | [
643.4092612739101,
0.43902439024390244,
6,
2,
3,
7,
48,
21,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
N#CC1OC12.c12ccc[n+]([O-])c1 | [
162.042927432,
0.25,
4,
0,
2,
4,
12,
1,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C[C@H](N)CCC4=O.N43.c13ccc2cc1.N52.C5(=O)CC6.N6(C)C | [
306.205576072,
0.5,
6,
4,
1,
6,
22,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC2(C)C.O2C(O)=N[C@@H](CC#N)CC4=O.O45.C53.c13ccccc1 | [
318.157957184,
0.47058823529411764,
6,
1,
1,
6,
23,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC1=CC(C5=NC=CC1C.n15nc4c2ccnc(N)c21.C4(C)CCC1=C(C)C=CC=CC=C1 | [
439.2735960560001,
0.32142857142857145,
5,
2,
4,
5,
33,
6,
0,
1,
1,
2,
0,
2,
2,
0,
0,
0
] |
OC(C5=NC3.c15csc4n1.c14cccnc1.c13ccccc16.n16cccn1 | [
375.11538116400004,
0.1,
6,
1,
4,
7,
27,
6,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
C=CC(O)=NC3.c13nc2ccccc2n16.C6CCC4.O45.c15cc(C)ccc1C | [
377.210327104,
0.30434782608695654,
5,
1,
3,
5,
28,
9,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCCCC4.C14=CC(CC)=C3C1.[Si-]3=C1C=C[CH+]C=C1 | [
268.164727298,
0.4444444444444444,
0,
0,
2,
1,
19,
6,
0,
2,
0,
2,
0,
0,
0,
0,
0,
0
] |
Cc1ccc7cc1F.N7C(O)=NCC5.n15nc8ccc1=O.c18sc6nc1C.c16cccs1 | [
469.10424509999996,
0.18181818181818182,
7,
2,
4,
10,
32,
6,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC1CCN8CC1.[C@@H]84C9.N69.C65=O.c15ccn7n1.[C@@H]17CCCNC1.c14ccccc1 | [
395.268510676,
0.5652173913043478,
6,
2,
4,
6,
29,
6,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1nn(C)c(C)c13.C3C(=O)C4C#N.c14nc2ccccc2o1 | [
308.127325752,
0.29411764705882354,
6,
0,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC5C.C15CCC4C6C1.C4N.c16cccc2cccnc12 | [
282.209598832,
0.5263157894736842,
2,
2,
3,
2,
21,
3,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC7.S78.c18nc2ccc(N=C(O)C5cc2s1.S56.c16n[nH]c(N/N=C/c2ccncc2)n1 | [
470.0765701960001,
0.15789473684210525,
9,
3,
4,
12,
31,
9,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cc1ccc2c5cc4cc2n1.C5(O)=Nc1ccccc1.N4=C(O)C1CCC1 | [
359.16337691200005,
0.22727272727272727,
5,
2,
4,
5,
27,
4,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
CC4C.c14nn(C)c5c1N.N15CCN(C)c2ccccc21 | [
285.19534573600004,
0.4375,
5,
2,
3,
5,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cc(C)nc4n1.N14CCC[C@@H](C(O)=NC2CCCCC2)C1 | [
316.226311516,
0.7222222222222222,
5,
1,
3,
5,
23,
3,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CC7(C)C.c17ccc4cc1.c14nc2scc5n2c16.C5(C)(C)C.C6N | [
341.192568864,
0.45,
3,
2,
3,
4,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN32.c13c(N)cccc1Cl.C12CCOC1 | [
226.08729078,
0.45454545454545453,
3,
2,
2,
4,
15,
2,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1cc4cc3c1Br.C4(O)=N5.C15CCOCC1.S3(=O)(=O)Cl | [
394.95936874,
0.46153846153846156,
5,
1,
2,
8,
21,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCCC[C@@H]3C(=O)O.N32.C24.c14c(F)cccc1Cl | [
273.093184684,
0.46153846153846156,
3,
2,
1,
5,
18,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC[C@H]7C6=O.N16CCN4CC1.c14ccc(N=C(O)C2CCC2)cc1C(O)=NC5.c15ccc(F)cc1.c17ccccc1 | [
556.284969264,
0.36363636363636365,
7,
2,
5,
8,
41,
9,
0,
1,
1,
2,
3,
0,
3,
1,
1,
2
] |
CN3.C32(C4CO.N45C.c15cc(C)cc(C)c1.C12CC1 | [
262.204513452,
0.625,
3,
2,
2,
3,
19,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC7.N732.C3C.S2(=O)(=O)CC4=O.O46.C65.c15cnn(C)c1 | [
289.109627088,
0.6363636363636364,
7,
0,
1,
8,
19,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC%10C.[C@H]1%10CC[C@H](C)C[C@H]19.O69.C63=O.c13cccc7n1.C87=O.O84.[C@H]14C[C@H](C)CC[C@H]15.C5(C)C | [
443.30355879200005,
0.7407407407407407,
5,
0,
3,
5,
32,
6,
0,
2,
0,
2,
0,
1,
1,
2,
0,
2
] |
CO6.c16ccc5cc1.[C@@H]15CC(=O)[C@H]2C(C)=Nc3ccccc3N=C2C1 | [
332.15247788,
0.2857142857142857,
4,
0,
4,
4,
25,
2,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
C[C@H]5C(O)=[NH+]C[C@H]43.c13cccs1.N4(C)C.c15ccc2c(c1)OCCO2 | [
361.15804008008996,
0.42105263157894735,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO6.C6(=O)C=5.C=5c1ccc(C2c3ccc7cc3CC(C)N28cc1.O7S(=O)(=O)C(F)(F)F.c18ccc4cc1.C4(C)C | [
573.1796787200001,
0.3,
6,
0,
4,
10,
40,
7,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CC2C.C12CCCN(C)C1 | [
141.151749608,
1,
1,
0,
1,
1,
10,
1,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CN32.C3C(O)=NC4.C14CNCC1O.c12ccccc1[N+](=O)[O-] | [
308.14845511999994,
0.5,
8,
3,
2,
8,
22,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO5.c15cc6ccc13.O46.C4C(=N)O.C3(=O)C=2.C=2c1ccccc1 | [
311.115758024,
0.1111111111111111,
5,
2,
2,
5,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC8C.N58.C53=O.c13ccc6cc1.C76=O.N74.c14ccc(F)nc1 | [
301.12265497199996,
0.1875,
5,
2,
2,
6,
22,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCC6.n16c4cc2occc21.C54=O.N15CC2(C)CC1CC(C)(C)C2 | [
342.23072819999993,
0.6666666666666666,
4,
0,
4,
4,
25,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1noc(C=6c1N=C(O)C1CC1.C=6c1ccc(S5(=O)=O)s1.N54.C14CC1 | [
393.081698088,
0.4117647058823529,
7,
2,
4,
9,
26,
7,
0,
2,
0,
2,
0,
2,
2,
2,
0,
2
] |
CN=C(N4N1CCc2ccccc21.C43.c13nc5cs1.C5(C)(C)C.I | [
456.08446580000003,
0.4444444444444444,
4,
1,
3,
6,
24,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO5.c15ccc3c4c1.O3C.[C@H]64C(=O)O.C16CCCCC1 | [
278.151809184,
0.5625,
4,
1,
2,
4,
20,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
OC1=NC(O)CCC13.N13CC2CC(O)C=CC2C1O | [
268.14230712,
0.7692307692307693,
6,
4,
3,
6,
19,
1,
0,
1,
2,
3,
0,
0,
0,
0,
1,
1
] |
O=C4C=3.C=3c1c(Cl)cccc1Cl.[C@H]14[C@H]5[C@H]2CSCN2[C@]12C(O)=Nc1ccccc12.c15c(Cl)cccc1Cl | [
587.9999595999999,
0.21428571428571427,
4,
1,
6,
9,
37,
4,
0,
0,
3,
3,
3,
0,
3,
0,
2,
2
] |
CC6=O.c16cccc(S3(=O)=O)c1.N53.C5C4.n14cccc1 | [
292.088163372,
0.21428571428571427,
5,
1,
2,
6,
20,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1c(Cl)cc3c(F)c1Cl.N3=C(O)N=C4O.c14c(F)cccc1F | [
375.999317548,
0.06666666666666667,
4,
2,
2,
9,
24,
2,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O/N=C(\C1CCCCC1)C1CCCC[N-]1.O/N=C(\C1CCCCC1)C1CCCC[N-]1.O=NC=4C1CCCCC1.C1=4C=CC=CN1.[ClH2+].[Gd+3] | [
817.3645492001802,
0.7777777777777778,
9,
3,
6,
11,
47,
6,
1,
3,
3,
6,
0,
0,
0,
3,
2,
5
] |
CC8.O86.c16cc(C(O)=N/N=C/c2cc9c5c(Cl)c2)ccc1%13.O%115.C%117.c17cccc2ccccc12.O9C.O%12%13.C%12%10.c1%10ccccc1 | [
594.1921497719999,
0.14285714285714285,
7,
1,
5,
8,
43,
12,
0,
0,
0,
0,
5,
0,
5,
0,
0,
0
] |
C[C@H]64.N67.[C@@H]78C.c18ccc2c(F)c1.N532.C5(=O)[O-].C3(C)(C)C.c14ccccc1 | [
357.19837987191,
0.38095238095238093,
4,
1,
2,
5,
26,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C=O.CC.CC4(C)S(=O)(=O)c1cccc6c1.C14CCN5CC1.c15cccc2cccnc12.C6(F)(F)F | [
522.216398576,
0.4074074074074074,
5,
0,
4,
9,
36,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
O=C57.O56.C64.c14nc3no1.c13cccc(Cl)c1.c17ccccc1F | [
332.03639807999997,
0.0625,
5,
0,
3,
7,
23,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1ccc(S4(=O)=O)cc1.N14CCC[C@H](C(O)=NNC2=CCCCC2)C1 | [
377.17731272400005,
0.5263157894736842,
6,
2,
3,
7,
26,
5,
0,
1,
1,
2,
1,
0,
1,
0,
1,
1
] |
Cc1cc3cc(C)c1.O53.C5(C6C(C)C.N64.C14CC1 | [
247.19361442,
0.625,
2,
1,
2,
2,
18,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC1(O)CCC5CC1.N65.c16ncc2nc[nH]c(=Nc3ccc(Cl)c(Cl)c3)c2n1 | [
418.10756462,
0.3684210526315789,
7,
3,
4,
9,
28,
3,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC4.N41.C1(C)(C2CO.O23.C3C(C)C | [
189.172878976,
1,
3,
2,
0,
3,
13,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C=C(C)C4=O.O43.c13c5cccc1Br.c15nc2ccccc2o1 | [
357.000055344,
0.058823529411764705,
4,
0,
3,
5,
22,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCCN=C(O)C=3.C=3(c1ccc5cc1)c1cc8ccc14.O5C.N78.S7(=O)(=O)c1ccc6cc1.C6(C)(C)C.N4C | [
535.250477664,
0.3,
7,
3,
3,
8,
38,
10,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
Cc1cc2c5ccc([N+](=O)[O-])c2cn1.N45.C4C3.N3(C)C | [
274.142975816,
0.35714285714285715,
6,
1,
2,
6,
20,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC.CC1(C)c2ccccc2-c2c7cccc21.c17ccc2ccccc2c1.c1ccc(C2(c3ccccc3)Cc3ccccc3-c3ccc6cc32)cc1.c16ccc2ccccc2c1 | [
808.406901664,
0.1111111111111111,
0,
0,
12,
0,
63,
4,
0,
2,
0,
2,
10,
0,
10,
0,
0,
0
] |
CC14CCNCC1.O43.[C@@H]13CCSC1 | [
201.118735228,
1,
2,
1,
2,
3,
13,
2,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CCCCC=5.C=5(C2O)P(=O)(O3O4.c12ccc(Cl)cc1Cl.C3C.C4C | [
394.0867512699999,
0.5294117647058824,
4,
1,
1,
7,
24,
10,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC(N)C(C)C4=O.N14CC3C(C)C1.N13CCOCC1 | [
269.210327104,
0.9285714285714286,
5,
2,
2,
5,
19,
3,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC5.c15nnc(N=C(O)CCN=C(O)C2CCN6CC2)s1.C6C(O)=Nc1cccc(C(O)=Nc2ccc(C)cc2F)c1C | [
609.253351852,
0.4,
11,
4,
4,
13,
43,
11,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
O=C4O.c14cccnc13.O32.c12ccc(O)nc1 | [
232.048406736,
0,
6,
2,
2,
6,
17,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO4.C4CC2.[NH+]25C.C5C3.N13CCCC1=O | [
215.17540439609,
0.9090909090909091,
4,
1,
1,
4,
15,
7,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CCCCN=C(O)C4C.N425.C2CO.C53.c13cccnc1 | [
279.19467704,
0.6,
5,
2,
1,
5,
20,
9,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
C[C@@H](N=C(O)N3C4=O.c13ccccc1Cl.N14CCc2ccccc21 | [
343.108754496,
0.2222222222222222,
5,
2,
3,
6,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC2(CC)C(=O)O.N12CCCCCCC1 | [
227.18852904,
0.9230769230769231,
3,
1,
1,
3,
16,
4,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CO5.c15ccc6cc1N=C(O)[C@H]4N.c16csnc13.c13cc8c7c(C)c1.O7C.O8C.c14ccccc1 | [
489.172227344,
0.18518518518518517,
7,
3,
4,
8,
35,
8,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
C=C(C)CC(CC3(N=C(O)O1C2=O.S3C.C1(C)(C)C.O2C | [
317.16607934399997,
0.7333333333333333,
5,
1,
0,
6,
21,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Fc1ccc5cc1.C15CC(c2ccc(Cl)cc2)=NN1c1ccc4nn1.c14ccccc1 | [
428.12040247600004,
0.08,
4,
0,
5,
6,
31,
4,
0,
0,
1,
1,
3,
1,
4,
0,
0,
0
] |
CC5C.n15c7nc2cc3c(cc2c1=O)OCCO3.N17CCN6CC1.C68=O.[C@H]18COc2ccccc2O1 | [
492.20088461599994,
0.4230769230769231,
10,
0,
6,
10,
36,
3,
0,
0,
3,
3,
2,
1,
3,
0,
1,
1
] |
CO6.c16cc(C=5cc%10c13.C=5c1cc8c9c4c1.O8C.O9C.O4C.N7%10.S7(=O)(=O)c1ccc(Cl)cc1.O3C | [
519.111850852,
0.2,
8,
1,
3,
10,
35,
10,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
[N-]=[N+]=NC1=C(C6=O)N2C(=O)[C@@H](N=C(O)C7[C@H]2SC1.O64.C45.c15ccc([N+](=O)[O-])cc1.c17cccs1 | [
500.05727423199994,
0.25,
12,
1,
4,
14,
34,
8,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15cc9cc%12c1.C%109=O.O%10C.N1%12C(=O)C(O)=C(c2cccc3ccccc23)C17.c17cccc6c1.O%116.C%11(C)C | [
551.1944022680001,
0.18181818181818182,
8,
1,
5,
8,
41,
7,
0,
0,
1,
1,
4,
0,
4,
0,
0,
0
] |
CC6=O.O69.C9%10.[C@H]1%10O[C@H]4C=C[C@@H]17.O43.[C@@H]13C[C@H](C)CC[C@H]15.C5(C)C.O87.C8(C)=O | [
368.21988874399995,
0.8,
6,
0,
2,
6,
26,
6,
0,
1,
1,
2,
0,
0,
0,
1,
0,
1
] |
Cc1ccc(S(=O)(=O)C25CCC2)cc1.C45=O.O43.C3CC(C)C | [
324.139530248,
0.5882352941176471,
4,
0,
2,
5,
22,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CCC5.n15cc8cn1.C68=O.N16CCOC4C1.c14ccnc7n1.N7(C)C | [
344.19607400800004,
0.5294117647058824,
8,
0,
3,
8,
25,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C=CN.C=S(NNC=3C)c1ccccc1.C=3(C)N=C(C)CCC.C=S(c1ccccc1)c1ccccc14.c14ccc2cc1.C2C | [
638.3476896000001,
0.20512820512820512,
4,
4,
4,
6,
45,
11,
0,
0,
0,
0,
4,
0,
4,
0,
0,
0
] |
CC7.O57.C53=O.[C@@H]13COc2cc4ccc2O1.O64.C6(C)=O | [
266.079038168,
0.38461538461538464,
6,
0,
2,
6,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1nc7no1.C67.N16CCCN4CC1.C45.c15ncnn1C | [
291.180758292,
0.6923076923076923,
8,
0,
3,
8,
21,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC1.O1C(O)=NN=C(CC)NO | [
175.095691276,
0.6666666666666666,
6,
3,
0,
6,
12,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Oc1ccc4cc1.[C@@H]14CCc2ccc(O)cc2O1 | [
242.094294308,
0.2,
3,
2,
3,
3,
18,
1,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
O=C(N=C1C=CC(=C(O)O)C=C1)[C@@H]3C2.c12ccccc1.O3[P+](=O)CO.[Li].[Li] | [
376.11080941408994,
0.17647058823529413,
7,
3,
2,
10,
27,
6,
2,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
CC4C.c14noc6n1.C6CCN=C(O)N5.c15ccc2c(c1)N=C(O)CS2 | [
375.13651053200005,
0.4117647058823529,
8,
3,
3,
9,
26,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
O=C(O)C3=O.N32.C2C4.O45.c15ccc(Cl)c(Cl)c1 | [
276.990863128,
0.2,
5,
2,
1,
7,
17,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN1CCC5CC1.C5N=C(O)c1c[nH]c2c3nc-3cc12 | [
270.148061196,
0.4666666666666667,
5,
2,
4,
5,
20,
3,
0,
1,
2,
3,
0,
1,
1,
0,
1,
1
] |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.