input
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3.57k
| mc_labels
sequence |
|---|---|
CCC3CN.c13nc2cncnc2[nH]1 | [
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OC(C3=NC1CCCC1.c13ccccc1N=C(O)c1[nH]cnc12.c12cccnc1 | [
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Cc1ccc(C(O)=NCC(C)C)cc1N=C(O)C1CCN3CC1.C3C(O)=Nc1ccc(Cl)c(C(O)=NCC(C)C)c1 | [
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C=CC4.C154CC1.S5n1c(=O)n6c(=C(\F)C=O)/c1=C1/CCCN1C.c16ccc(C)cc1F.CC | [
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O=C1OC5C(=O)C(O)=C1C74.C5C6.c16ccc2ccccc2n1.c14ccccc1.C17CC1 | [
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C[C@H]1CCCCN1C(=N)[n+]1cc8ccc1N.O78.C7C1CCC(N=C(O)NC(C=6=Nc2cccc5c2)c2ccccc21.C=6(N)C(C)(C)C.C5C9.N19CCCN(C)CC1 | [
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CO5.C56=O.c16cccc(N=C(O)C8c1.N843.c13ccccc17.O7C.S4(=O)(=O)c1ccc(C)cc1 | [
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CN1C(=O)CCc2cc4ccc21.C54=O.N15CCCC[C@H]16.c16nc(O)n[nH]1 | [
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Cc1ccc2c(c1)c3c6n24.c13ccccc1.c16ccccc1.C4[C@H](O)C5.n15c(C)cc(C)nc1=O | [
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C1CC1.C=CC(C)(C)C4.c14cc3ccc19.C53.O57.c17cccc6c1.C6CC(=O)O.c19cc8ccc1F.O8C.CC | [
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Cc1ccc2c([N+](=O)[O-])c1.C32.O3S(=O)(=O)C(F)(F)F | [
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CC3(C)C.n13cc(N=C(O)N6cn1.c16ccccc15.O45.C4C(F)F | [
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CCCC5.O54.c14ccc(C=6cc1.C1=6C(=O)Nc2ccc(I)cc21 | [
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CN=C(N7N2C.C7C3C8.c18ccccc1.N3(C)C.C2C4.O46.C65.C15CC1 | [
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c1c[nH]c(=N4cn1.[C@@H]14CCC[C@@H]2OCC[C@H]12 | [
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CC(C)C3.c13nnc(N=C(O)C(CC(C)C)N=C(O)c2ccc(Cl)cc2Cl)s1 | [
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Oc1cc(=NCCC5[nH]c2ccsc12.N54.c14coc2c(Br)cc(Br)cc12 | [
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CO5.c15cccc(N=c2cc4[nH]c(=NCCO)[nH]2)c1.c14ccccc1 | [
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COS4.n14c(Br)nc2cc3c(cc21)OC(F)(F)O3 | [
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CC2.c12cccc(C(O)=N[C@@H](CC(C)C)C3=O)c1.O3C | [
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CO3.c13ccc(F)cc12.C2(C)(C)C4.N45.C5CC(C)N | [
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CC4(O)C3.N3C(O)=NCC2.S2C(F)(F)F.c14ccccc1 | [
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C[C@@H]1CN5[C@@H]%13CN1%12.C5C%11=O.N1%11CC(C)(C)c2cnc7cc21.C7%10(F)F.c1%10ccccc1.C8%13.N18CCN(C)C1=O.C9%12=O.O96.C6(C)(C)C | [
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OC(=Nc1ccc5cc1)c1ccc3cc1.n15cccn1.C43.n14cccn1 | [
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CC2.O42.C4(=O)C(C)(N)CCC5.S53.c13ccccc1Br | [
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C=CC5.O45.C4(=O)C=6.C=6(C)O.[Ir].[c-]1ccccc13.c13ccccn1.[c-]1ccccc12.c12ccccn1 | [
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Cc1ccc5cc1.C15C2C(=O)CC7CC2=Nc2ccccc2N16.c17cccc(Br)c1.C6(=O)CCC(=O)O | [
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CO9.c19cccc(N=C(O)C8c1.O85.c15ccc6cc1.C76=O.N74.C4%10C.c1%10ccc(F)c(F)c1 | [
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CCC4.N14Cc2cc(C)cnc2NCCC13.C3C | [
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CO8.c18cc(C)ccc16.c16nc2cccc5c2[nH]1.C75=O.N79.c19ccc4cc1.C4(F)(F)F | [
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Cc1ccc4cc1.c14nc2ccccc2nc1NN=C(O)CCCC(=O)O | [
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CC15CCC1.N5C(O)=NCC4.c14nc6no1.c16ccc(Cl)cc1 | [
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C[C@H]1Cc2ccc(F)c(Br)c2[C@@]4(C)N1.c14c(O)ccc2ccccc12 | [
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Cl.O=C1CCC(=O)N13.c13ccccc12.C12CCNCC1 | [
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C[C@@H]3C4=O.N14CCCC[C@@H]15.C5N=C(O)CCN.N13C(=O)C2(CCCC2)N=C1O | [
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CCC4.O43.c13cccc2c1OCCC[C@H]2NC | [
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Cc1ccc6cc1.O36.C3C5=O.N15CCCCC[C@H]14.c14nc(C)no1 | [
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CC5C.O57.c17cccc6c1.C6(O)C8.N84.C439.c19ccccc1.c13ccc(F)cn1 | [
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CC3.c13cc2c(C)cc1O.C2(C)O | [
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CC%10.O7%10.C78=O.c18ccc6cc1.N16N=C(C)C=%11C1=O.C=%11c1ccc5c4c1.O95.C9(=O)CC.O4C | [
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Cc1ccc(C)n15.c15sc2c(c13CCCC2.C43=O.N14CCOC[C@@H](O)C1 | [
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Cn1cc[nH+]c15.C75.N678.C83.[C@H]13COc2ccccc2O1.C64=O.C14Cc2ccccc2C1 | [
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CO6.c16ccc7cc14.N17C(=O)C(O)=C(c2ccc(Cl)c(Cl)c2)C1%10.c1%10cc8c9cc15.O8C.O9C.O5C.O4C | [
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C[C@H]2C4=O.O23.c13ccc(F)cc1.O45.C5C(O)=Nc1cccc(Br)c1 | [
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Clc1ccc5c(Cl)c1.C5C6.N67.c17cnnc8n1.N18CCc2ccccc21 | [
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Cc1cc3cc5n1.C73.N74.C4(C)C.O56.C16CCOC1 | [
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CC(=NNC(=N)S)c1cnc2nc1C.N2(C)C | [
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Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(N4CC2.C14C=C(Cl)C=CC1C | [
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Cc1cc9cc(C)c18.C49.N43C.C3C5=O.N56C.[C@H]16CCS(=O)(=O)C1.O78.C7C(F)(F)F | [
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CCCC4.n14c(=O)nc(O)c2c1nc5n23.C75.O67.C68=O.c18cc(Cl)ccn1.C3CC | [
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CC%15.O%11%15.C%11(=O)C%16.N%16%10%13.C%106.c16ccc7cc1%12.O7C.O%12C.C%135.c15nc4sc18.c14cc2ccccc2o1.C%148=O.O%149.C9C | [
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CO6.c16ccc7cc1.n17c5nc2cc(C)ccc2c1=O.C85C.N89C.S9(=O)(=O)c1ccc4cc1.C4(C)C | [
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CC4=O.C14CCC2C1.N632.C3CC(C)(C)C.C56=O.O57.C7(C)(C)C | [
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CO6.c16cc2nc7[nH]c(=N)c2cc15.N17CCn2nc(C)nc2C1.O5C | [
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C=CC8.c18cccc9c1O.[C@H]19C2=CC[C@@H]3C(=O)N6C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(C)cc3)C(=O)[C@@]127.C16CCCCC1.c17ccccc1 | [
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CO3.C32=O.c12cc(N)cc(Cl)c1NN(C)C | [
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CC(C)C(=O)/C(C#N)=c1\s/c(=C/c2c(F)cccc2F)c(=O)n13.C13CC1 | [
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CO4.C4(=O)CCCCC6.N63.C32.c12ccc5cc1.O5C | [
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CO4.c14cc3c2c(=O)cc(N=[N+]=[N-])oc2c1.O3C | [
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0,
2,
7,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CCC%10CC1.N5%10C.c15ccc%11cc1.C%13%11.N9%13%14.C9(=O)C=8.C=8c1ccc%12cc1.O%12C(F)(F)F.C1%14CCN7CC1.C76.c16ccccc1 | [
620.3338112759999,
0.4166666666666667,
6,
0,
5,
9,
45,
10,
0,
0,
2,
2,
3,
0,
3,
0,
2,
2
] |
Cc1nc3nc(O)c14.C13CCCC1.C4CC(=O)O | [
250.131742436,
0.6153846153846154,
5,
2,
2,
5,
18,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC3.O43.C4(=O)C1=NC5CC(N)=C1.c15ccc(Cl)cc1 | [
278.0822054,
0.2857142857142857,
4,
2,
2,
5,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC%14=O.O%14%10.C1%10C%16OC%17C%20C15.C%16O.O%15%17.C1%15%21OC%19C4C16.C%21O.C7%19.O7%13.C%138.c18ccccc1.O%184.C%18(C)=O.O%116.C%11(C)=O.O%12%20.C%12(C)=O.O95.C9(C)=O | [
642.215985136,
0.6206896551724138,
16,
2,
3,
16,
45,
13,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
O=C4NN=C(O)CCC5.N15C(=O)C=3SC1=S.C=3c1cccc(Br)c1.c14ccc(F)cc1 | [
520.9878737240001,
0.14285714285714285,
6,
2,
3,
10,
31,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6(C)C.c16nc3no1.C43.S45.C5CC(O)=NC1CCCC1 | [
311.16674804,
0.8,
5,
1,
2,
6,
21,
6,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC(C)(C)N=c1cc3[nH][nH]1.c13ccc(Br)s1 | [
299.0091805480001,
0.36363636363636365,
3,
2,
2,
5,
16,
1,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCCCC4.N43.c13ccc6nc1.N56.S5(=O)(=O)c1ccccc1C | [
333.1510979760001,
0.35294117647058826,
5,
2,
2,
6,
23,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C3C=NO2.C2CCl.N34.c14ccc(Cl)cc1Cl | [
293.972960568,
0.2,
4,
1,
1,
7,
17,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Nc1cccc(N=Nc2ccccc2)c13.c13ccccc1 | [
273.12659748000004,
0,
3,
2,
3,
3,
21,
3,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CNC(=N)c1cc(Cl)c3cc12.O3N=[N+]=[N-].O2C | [
255.05230224,
0.2222222222222222,
7,
2,
1,
8,
17,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
N#CCC5.N854.C8(=O)C9.O69.C67=O.c17ccccn1.C124CC3CC(CC(C3)C1)C2 | [
367.18959166,
0.6190476190476191,
6,
0,
5,
6,
27,
6,
0,
4,
0,
4,
0,
1,
1,
4,
0,
4
] |
CO6.C64=O.c14ccc9cc1.O89.C8C7=O.c17ccc2c(c1)C[C@H](C)N25.S5(C)(=O)=O | [
403.108958392,
0.3,
7,
0,
3,
8,
28,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@H]3N=C(O)N4.C14CCOC2(CCS(=O)(=O)C2)C1.c13cc2ccccc2o1 | [
392.14059286799994,
0.5263157894736842,
7,
2,
4,
8,
27,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
O=C1CCC(=O)N14.C43.C13CCC(C(O)=NC5CC1.C15CCCCCCCCC1 | [
390.288243076,
0.8695652173913043,
5,
1,
3,
5,
28,
5,
0,
2,
1,
3,
0,
0,
0,
2,
1,
3
] |
O=C4O.C14Cc2cccc(c2)OCCCCCCOC(O)=NC3C(O)=N1.C13CCCCC1 | [
446.241686808,
0.625,
8,
3,
3,
8,
32,
2,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
O=S6(=O)c1ccc3cc1.N56.C5[C@]74O.c14ccsc1.c17ccco1.n13cccn1 | [
415.06604802400005,
0.10526315789473684,
7,
2,
4,
9,
28,
7,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cc1cc3ccc1O.C13(O)CC1 | [
164.083729624,
0.4,
2,
2,
2,
2,
12,
1,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Cc1n[nH]c(C)c13.C13CCCCCN1C(O)=N[C@@H]1CCO[C@@H]4C1.c14ccccn1 | [
397.24777523200004,
0.5909090909090909,
7,
2,
4,
7,
29,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
N=C(N)N2.C2CC[C@H](N=C(O)[C@@H]1CCCN13C(=O)CF.C3(=O)CN | [
344.19721688,
0.7142857142857143,
9,
7,
1,
10,
24,
9,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
O=C(O)CC[C@@H]4C(=O)O.N14C(=O)C=5SC1=S.C=5c1ccc6o1.c16c(Cl)cccc1Cl | [
484.956134496,
0.15789473684210525,
7,
2,
3,
11,
30,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(C)[C@H](N=C(O)[C@@H](C)N=C(O)[C@@H](C)[NH3+])C(O)=N[C@H](C)C5=O.N54.c14ccc([N+](=O)[O-])cc1 | [
451.22995913209,
0.5,
12,
7,
1,
12,
32,
10,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[N+]53C.C54.c14cccc(N=C([O-])C=6c1.C=6c1ccc(Cl)c(Cl)c1.C13CCCCC1.I | [
558.070166908,
0.375,
3,
0,
3,
6,
30,
6,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC4.O43.C3CC(O)=Nc1ccc(N=C(O)[C@H]5C)c(Cl)c1.n15nc(C)cc1C | [
392.16151834,
0.42105263157894735,
7,
2,
2,
8,
27,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1CCCN(N=C(O)C2CC34CCC(O3)C(C(O)=Nc3cc(F)c(F)cn3)C4C(=O)N25C1C.C5(C)C6.N16CCN(C#N)CC1 | [
628.3297082640001,
0.7096774193548387,
12,
2,
6,
14,
45,
7,
0,
0,
5,
5,
0,
1,
1,
0,
5,
5
] |
Cc1ccc6c(O)c1O.C56=O.N15CCN4CC1.C14CCOCC1 | [
320.17360724799994,
0.5882352941176471,
6,
2,
3,
6,
23,
2,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
NC1=C(c2cccc4c2)C(=O)C3O1.C4(F)(F)F.C13CCCC1 | [
311.11331341199997,
0.4375,
3,
2,
3,
6,
22,
2,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CC(=O)[O-].CC(=O)[O-].Cc1cc3c([O-])c(C=NCC7c1.c17ccccn1.C53.N56C.C6C4.c14ccccn1.[N-]=C=S.[Ni+2].[Ni+2] | [
679.0909259560001,
0.3103448275862069,
10,
0,
3,
13,
42,
9,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.N674.C7C5.O5OS3.c13ccc2c(S(=O)(=O)O)c(N)ccc2c1.C4CS(=O)(=O)c1ccc(N)c(S(=O)(=O)O)c1 | [
621.0579280640001,
0.2727272727272727,
13,
6,
3,
17,
39,
13,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO5.C15CN6CC13.c16cccc(Cl)c14.C4N.O3C | [
270.113505528,
0.5384615384615384,
4,
2,
2,
5,
18,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C3.c13ccc2ccccc2nc1=O | [
171.068413908,
0.09090909090909091,
2,
0,
2,
2,
13,
0,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS(=O)(=O)c1ccc4c(F)c1.N47.C17CCN6CC1.C65.c15ccccc1 | [
362.14642719600005,
0.3684210526315789,
4,
1,
3,
6,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
FC2S.S2C1Cl.S1C(F)(F)F | [
245.902153656,
1,
0,
0,
0,
8,
11,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1cc(Br)ccc14.N4C1=C(S3C(=O)N6C1=O.c13ccccc1.c16cccc5c1.C5(F)(F)F | [
532.006795512,
0.08333333333333333,
4,
1,
4,
9,
33,
5,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CCC=2C.C=2CC(C)/C=C/O3.C3(=O)C4.c14ccccc1 | [
272.177630008,
0.3888888888888889,
2,
0,
1,
2,
20,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[C@H]1CCN4C[C@@H]13.c14cc5ccn1.C5(F)(F)F.C3N | [
273.145282236,
0.6153846153846154,
3,
2,
2,
6,
19,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCCCCC=3.C=3CC=7.C=7CC=%12.C=%12CC=6.C=6CC=9.C=9CCC8=O.O8%11.[C@H]%11(C5CO.O%105.C%10(=O)CCCC=4.C=4CC=1.C=1CC=2.C=2CCCCCCCC | [
692.5379754039998,
0.6,
5,
1,
0,
5,
50,
34,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO4.C43=O.c13ccc2c(c1)Cn1c(=O)c(N)c(N)n1C2 | [
274.10659030799997,
0.23076923076923078,
7,
4,
3,
7,
20,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO5.C54.c14csc7n1.N67.S6(=O)(=O)C3.c13cccc(C)c1 | [
312.060234372,
0.3076923076923077,
5,
1,
2,
7,
20,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O43.c13ncc(C(O)=NCC5cc1Cl.c15ccc(C)nc1 | [
319.10875449599996,
0.3125,
5,
1,
2,
6,
22,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
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