input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
OC(C3=Nc1cccc6c1.S34.c14n[nH]c(=NCC(F)(F)F)s1.C56.N15CCSCC1 | [
463.07820792000007,
0.47058823529411764,
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3,
12,
29,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc7c(C)c1.O67.C6C5=O.N15CCC3C1.C43.N4(C)C | [
290.199428072,
0.5882352941176471,
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0,
2,
4,
21,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO3.C34C=2.C=2c1ccccc1.c14ccccn1 | [
225.1153641,
0.13333333333333333,
2,
0,
2,
2,
17,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC[C@@](Br)([C@@H]2O)S(=O)(=O)CC.c12ccccc1F | [
337.9987556919999,
0.5,
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1,
1,
6,
18,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
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CC6CN=C(O)C7.N57C.C53=O.c13ccc(Br)s1.N16CCN4CC1.c14ccccc1 | [
478.10380920400013,
0.42857142857142855,
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1,
3,
8,
29,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS3(=O)=O.N13CCCN5CC1.C56=O.c16occc14.C4S(=O)(=O)c1ccccc1 | [
426.09192842399995,
0.3888888888888889,
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0,
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10,
28,
5,
0,
0,
1,
1,
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0,
1,
1
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CC%12(C)C.O9%12.C9%11=O.N1%11CCC[C@H]1%10.C8%10.N18CCc2nc%13sc2C1.C%13C7=O.c17cccc2nc(N=C(O)c3cc4ccccc4cn3)[nH]c12 | [
651.262773664,
0.37142857142857144,
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12,
47,
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0,
0,
2,
2,
2,
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5,
0,
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1
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Cc1cc(C)c3c(C)c1.O43.C4C[C@@H]5O.[C@H]15CCCNC1 | [
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1,
1,
1,
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0,
1,
1
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CO5.c15cc7nc3n1.O7C.S36.c16c8cccc14.C8(=O)O.n14cccc1 | [
357.0783269600001,
0.11764705882352941,
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25,
6,
0,
0,
0,
0,
1,
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3,
0,
0,
0
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CC3(O)C2.c12ccncc1Cl.C13CCCNC1 | [
254.118590908,
0.6153846153846154,
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2,
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17,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
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CC5.N52.C2CC3.O34.c14c(C)cccc1[N+](=O)[O-] | [
238.131742436,
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7,
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0,
0,
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1,
0,
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0,
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0
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Cc1nc7cc4[nH+]1.C17CN2CCC1CC25.C5[NH3+].c14ccc6cc1.C6(F)(F)F | [
378.20203430018,
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5,
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27,
3,
0,
0,
3,
3,
1,
1,
2,
0,
3,
3
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Cc1cc2ccc1Br.C2(=O)CCCCCl | [
287.991654848,
0.4166666666666667,
1,
0,
1,
3,
15,
5,
0,
0,
0,
0,
1,
0,
1,
0,
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0
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Cc1ccc8cc1.C78.n17c5cc2ccc6cc21.C5O.c16cccc(C)c1 | [
341.177964356,
0.16666666666666666,
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1,
4,
2,
26,
4,
0,
0,
0,
0,
3,
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0,
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0
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Cc1cc(O)nc(=O)n14.C14OC2[C@H](O)C1(N)C#CCF.[C@H]32C.O3P(=O)(O)OP(=O)(O)OP(=O)(O)O | [
567.0220404619998,
0.5714285714285714,
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21,
35,
8,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC3.N13C(=O)CC[C@@]12CCCN4CC2.C45.c15ccsc1 | [
292.160934388,
0.6875,
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0,
3,
4,
20,
3,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC7.c17ccc4cc1.C43N.c13cc5c6cc1C.O5C.O6C | [
285.17287897600005,
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0,
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0,
2,
0,
2,
0,
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0
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Cc1ccc6cc1C.c16c4c(C)c7c(Br)c15.c14cc(C)c(Cl)c(C)c1.c17cccc(C)c1Br.c15cccc(Br)c1C | [
747.974265004,
0.1891891891891892,
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0,
5,
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41,
4,
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0,
0,
0,
5,
0,
5,
0,
0,
0
] |
CCCS3(=O)=O.N13CCCC(C(O)=Nc2ccc4cc2Cl)C1.O4C | [
374.106705896,
0.5625,
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1,
2,
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24,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO5.c15ccccc12.C42C6.N63.S3(=O)(=O)c1ccc(C)cc1C.O4C | [
349.13477921599997,
0.3333333333333333,
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24,
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
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CC3(C)C.N435.C4(=O)O.c15cnn2cccnc12 | [
234.111675688,
0.36363636363636365,
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1,
2,
6,
17,
1,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1c3cccc1N.C43.N14CCn2cnnc2C1 | [
243.14839554399998,
0.38461538461538464,
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5,
18,
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0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1nc3sc16.c13ncccn1.C46=O.O45.[C@H]5(C)C(O)=Nc1ccc(C#N)c(Cl)c1 | [
427.050587988,
0.15789473684210525,
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1,
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3,
0,
0,
0
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CC3.C13(C)CCN5CC1.C56.c16ccccc14.C4C(=O)O | [
275.18852904,
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1,
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1,
0,
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1
] |
CC1C.N21C.C2(=O)CC(=O)O | [
159.089543276,
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CN7C.C7C9.N9%10.C%105.c15cccc8c1.c18ccc(O)c2c1C[C@H]1C[C@H]3[C@H]6C(=O)C(C(=N)O)C(=O)[C@@]3(O)C(=O)C1C2=O.N6(C)C | [
590.2740495559999,
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2
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O=C([O-])[C@@H]2CO.N2=C(O)C(F)(F)C1(F)F.C1(O)=N[C@H](CO)C(=O)[O-] | [
362.03842531981996,
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CC(C)(C)C2O.[C@H]12C[C@@H]13.C3(=O)O | [
172.109944372,
0.8888888888888888,
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1
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CO8.c18c9ccc2c1CCn1c4cc(=O)c(C)c1-2.O69.C6C(F)F.N54.C57.C17CCCO1 | [
420.18606375199994,
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1
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OC(C4=NCC(O)C3.c14ccc(F)c(F)c1.O32.c12cccc(Cl)c1Cl | [
389.03970514,
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C[C@@H](C7C6=O.n17cncn1.N16CCN4CC1.c14nccc5n1.c15ccccc1 | [
377.196408356,
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28,
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1,
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0,
1,
1
] |
CO4.c14cc(Cl)ccc1N=c1[nH]c3nc2[nH]cnc12.S3C(Br)(S[N+](=O)[O-])N(F)Cl | [
542.8752748280001,
0.15384615384615385,
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3,
0,
0,
0
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C/C(=N/N=C(O)C4c1ccc3cc1.c14cccs1.c13ccccc1 | [
334.113984196,
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24,
5,
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0,
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2,
1,
3,
0,
0,
0
] |
CO6.c16ccc(C=4cc17.C1=4SC(=N)N=C1O.O57.C53.c13c(Cl)cccc1Cl | [
408.010218668,
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26,
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1,
1,
2,
0,
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CC7.O7%24.C%24%25.c1%25cc%18cc%10c1O.C%189(C)C.c19ccc%17cc1.C%17%12%20C.c1%12cc%23c(O)c%19c1.C%16%23.O%16%22.C%22C.C%14%19.O%148.C8C.c1%20cc%11c(O)c5c1.C%26%11.O%266.C6C.C%155.O%15%21.C%21C.C%13%10.O%134.C4C | [
772.455033628,
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56,
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0,
0,
0,
4,
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4,
0,
0,
0
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NCC5.N15CCC2(C=Cc3ccc4c(c3O2)OCO4)CC1 | [
288.1473925,
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3,
1,
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1
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CO8.c18cccc5c1.N65.C64=O.c14ccn7n1.c17cc(C)ccc19.O9C | [
337.142641468,
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CC5.c15ccc4cc1.[C@H]647.N68.[C@H]89C.c19nc(O)c2ccccc2n1.c17cccc(F)c1 | [
401.190340608,
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0
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CC1=C(C(=O)O)C3C(C4=O)=C(C)N1.c13cccc6c1.C6(F)(F)F.O45.C5(C)C | [
383.13444278,
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1,
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1,
0,
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0
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Cc1cccc4c1.C4N=C(O)C1CCCN5C1.S5(=O)(=O)C6.c16ccccc1Cl | [
420.12744134,
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1,
1
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Cc1ccc(S(=O)(=O)CC6=O)cc1.N647.C45.c15ccccn1.c17nc2c(C)c(C)ccc2s1 | [
465.1180835960001,
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32,
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0,
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0,
2,
2,
4,
0,
0,
0
] |
O=C(O)CN=C(O)[C@H](C4N=C(O)C3.c14ccccc1.S32.C2CCl | [
358.075405768,
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1,
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] |
OC1=Nc2ccc5cc2C1.c15csc(=NC6[nH]1.c16ccco1 | [
311.072847656,
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0,
1,
1,
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CC[C@H](C)C1(C)O.N1SN | [
164.098334132,
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CC7C(O)=NC9.O78.c18ccccc1.c19ccc5cc1.C65=O.N64.C4C3.N13CCCC1 | [
395.2208917880001,
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CCC2C.C2(O)C1C.N1(C)O | [
161.141578848,
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0
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NC(=S)c1cccnc13.N32.c12c(Br)cccc1Br | [
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CC5C.O56.c16ccc4cn1.C4N=C(O)N7.C7C3O.c13ccc(Cl)c(F)c1 | [
381.125547432,
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CC5.O57.C7C4.C143CCC1.C3N=C(O)N8.C86C.c16ccccc19.n19cccn1 | [
370.2368762,
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CCC=%12.C=%12CC=6.C=6CC=9.C=9CC=3.C=3CC=1.C=1CC=%11.C=%11CCCCCCC7=O.O74.C4[C@@H]8C5.O5P(=O)(O)O2.C2CN=C([O-])CCCCCCCCCCCCC.O%108.C%10(=O)CCCCCCCCCCCCCCCCCCCC | [
1098.8471445339098,
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11,
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Cc1c5c(=O)oc2ccccc12.C45=O.N43C.C3CO | [
261.10010796,
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1,
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C3.[C@@H]13Cc2cc(O)c(O)cc2[C@H](N)CN=C1O | [
236.116092372,
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Cc1occ(N)c12.C32.N13CCOCC1 | [
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1,
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0,
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CN8C.[C@@H]18C[C@@H]2C[C@H]9C[C@@H]2C1.N79C.C76.c16cnn5c1.c15ccccc1 | [
338.24704696,
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2,
0,
2,
1,
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2,
2,
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2
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CC5.n15c2nnc1S.C2CN=C(O)[C@@H]3C.N34.c14ccc(Cl)cc1Cl | [
387.06873658800004,
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CCCCCC=9.C=9CC=3.C=3CC=6.C=6CCCCCCCCC4=O.O42.C2[C@@H]5C1.O71.C7(=O)CCCCCCCCCCCCCCCCCCC.O85.C8(=O)CCCCCCCCCCCC | [
898.798941112,
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] |
C=CC6.O68.c18ccc(C=NN=C(O)C(O)=Nc2ccc5cc2)cc1.O75.C74.c14ccccc1 | [
429.168856216,
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7,
32,
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0,
0,
3,
0,
3,
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0,
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] |
N=C(O)C7.c17cc9ccn1.O9%10.c1%10ccc(N=C(O)C25CC2)c(F)c1.C85=O.N86.c16ccc(F)cc1 | [
466.14526156000005,
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34,
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1,
0,
1,
2,
1,
3,
1,
0,
1
] |
Cc1ccc5s1.c15csc2nc9nc(O)c12.C79.[NH2+]78.[C@@H]86C.c16ccccc1 | [
382.10423068009004,
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0,
0,
1,
3,
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0,
0,
0
] |
CCCCCC(C)(C)C4=O.N14CCCC5C1.c15nnc(S)n13.C3C | [
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1,
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] |
CC3N=C(O)N1CCN4CC1.C14CC1.c13ccc(F)c(F)c1 | [
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2,
1,
0,
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1,
1,
2
] |
Cc1nnc5n13.C45C.N14CCNCC1.C3(C)C | [
237.19534573599998,
0.8333333333333334,
5,
1,
2,
5,
17,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCCC3(C)C(=O)O.N32.c12c(C#N)c(C)nn1C | [
250.142975816,
0.5833333333333334,
6,
2,
1,
6,
18,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
OCCCCCCCCCCC3.c13nc2cc(F)cc(Br)c2[nH]1 | [
384.12125377200005,
0.6111111111111112,
3,
2,
2,
5,
23,
11,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc%25cc1.c1%25ccc%19cc1.c1%19ccc%20cc1.c1%20nc%23nc%24n1.c1%23ccc%22cc1.c1%22cc2ccccc2c2ccccc12.c1%24cccc%17c1.c1%17cccc%14c1.c1%14ccc%15cc1.c1%15cccc%18c1.c1%18nc%16nc%21n1.c1%16ccccc1.c1%21ccc%13cc1.c1%13cc2ccccc2c2ccccc12 | [
1272.48794592,
0,
6,
0,
18,
6,
100,
13,
0,
0,
0,
0,
16,
2,
18,
0,
0,
0
] |
CC9.N19CCN%10CC1.C%10C6.N76.C78=O.c18ccc%11cc1.c1%11ccc5nn1.N15CCCCC1 | [
422.27940970800006,
0.5416666666666666,
7,
1,
4,
7,
31,
7,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
C[C@@H]1[C@H]%10O[C@H]7O[C@@H]1%11.C8%10.N18CCN9CC1.c19ncccn1.c17ccc6cc1.c16ccccc15.C5N=C(O)c1c(F)c(F)c(F)c(F)c1F.c1%11ccc4cc1.C4O | [
759.2843957960001,
0.2926829268292683,
9,
2,
7,
14,
55,
10,
0,
0,
2,
2,
4,
1,
5,
0,
2,
2
] |
Cc1cnc3cn1.C53=O.N578.C7CC(O)=NC6.c16ccco1.C8C4.N14CCCCC1 | [
399.22703978800007,
0.5238095238095238,
8,
1,
3,
8,
29,
9,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN4.C43.c13ccc5c(C)c1.c15cccc(Cl)c1Cl | [
279.05815484,
0.2,
1,
1,
2,
3,
18,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO2.C2(=O)[C@@H](N)CN=C(O)CN=C(O)c1cccc(N)c1 | [
294.132805056,
0.3076923076923077,
8,
6,
1,
8,
21,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
COCOO6.C6CC=3.C1=3[C@H]4C[C@]27C[C@H]1OC2=O.O57.C5(C)=O.O4[Si](C)(C)C(C)(C)C | [
430.20229457799996,
0.8,
8,
0,
2,
9,
29,
9,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
CS8.C83.c13ccc4o1.C54=O.N57.C76.C16CCC(O)CC1 | [
283.124214532,
0.6428571428571429,
4,
2,
2,
5,
19,
5,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CS4.c14cccc7c1.N67.C68=O.c18nn5cc1C.c15ccccc1 | [
323.109233164,
0.1111111111111111,
4,
1,
3,
5,
23,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
COC1=CC=CC(=O)C1=[N+]1C(=NS(=O)[C@H](C)C(O)C2=CN(C)CN2)[N]N=C1c1cccc3n1.O3C | [
499.16323932009016,
0.3181818181818182,
12,
2,
4,
13,
35,
7,
1,
1,
2,
3,
0,
1,
1,
0,
0,
0
] |
CCC5(C)C2.O42.C4(C)=O.N53.c13ncc(Br)cc1N | [
315.05823891600005,
0.5,
5,
3,
1,
6,
18,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCCCCCCCC=1.C=1CCCCCCCC3.[N+]3452.C4C.C5C.C2C.[Cl-] | [
387.36317828,
0.9166666666666666,
1,
0,
0,
2,
26,
19,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Clc1cccc4n1.C54.N15CCOc2ccccc2C1 | [
274.08729078000005,
0.26666666666666666,
3,
0,
3,
4,
19,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
C[C@H]4C(O)=NCC5.c15c[nH]c2ccccc12.N14CCN3CC1.C3CO | [
344.221226136,
0.5263157894736842,
6,
3,
3,
6,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.c14c(N)c2cc(Br)c1Br.C32=O.O3C | [
334.915652792,
0.3,
3,
2,
1,
5,
15,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO5.C54=O.c14cccc(N=C(O)CC6C)c1.N67.C7C3.c13ccc(F)cc1 | [
358.16927081600005,
0.3,
5,
2,
2,
6,
26,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6.O56.C54=O.[C@H]14CCCN7C1.C73.c13cccc(Cl)c1 | [
281.11825655999996,
0.5333333333333333,
3,
0,
2,
4,
19,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Nc1ccc3c4c1.C13(N)C=CC=CC1.C4(F)(F)F | [
254.103083076,
0.23076923076923078,
2,
4,
2,
5,
18,
1,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
Cc1cc2c3ccccc3n5c2cc17.c15ccc8cc1.c18ccccc1.C79(C)C.c19ccccc1%10.C%10C6.c16ccc%11cc1.c1%11ccccc1 | [
631.323900312,
0.125,
1,
0,
8,
1,
49,
8,
0,
0,
0,
0,
7,
1,
8,
0,
0,
0
] |
C[C@@H]1CN5C[C@H](C)O1.C5C4.O43.c13cccc(B(O)O)c1 | [
279.164188584,
0.5714285714285714,
5,
2,
2,
6,
20,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC8.n18cc6cn1.[C@@H]16OCCC[C@H]13.C53.N57.C74.c14nncn1C | [
304.201159388,
0.6666666666666666,
7,
1,
3,
7,
22,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.N46.C673.c17ccc(C)cc1.c13cc2ccc15.C2C.C5C | [
281.214349864,
0.4,
1,
1,
2,
1,
21,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
OC(=NCC3C(F)(F)F.O32.c12c[c]ccc1 | [
232.058538188,
0.3,
3,
1,
1,
6,
16,
4,
1,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC2C.c12nnsc1C(O)=NC3.C13NCCCC1(C)C | [
296.167082388,
0.7857142857142857,
5,
2,
2,
6,
20,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CO3.c13ccc(O)c(C(O)=NNc2ccc(Br)c(C)c2)c1 | [
350.02660444,
0.13333333333333333,
5,
3,
2,
6,
21,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C=C(CC)CC34.N32.C2CC.c14ccncc1F | [
236.168876892,
0.5,
2,
1,
1,
3,
17,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CN4.c14cc3c(C=N)c(N)c1.C13CCNCC1 | [
232.16879663999998,
0.46153846153846156,
4,
5,
2,
4,
17,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.O65.C67=O.[C@@H]17CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@H]2C1 | [
472.1845658559999,
0.625,
10,
0,
5,
10,
34,
3,
0,
1,
3,
4,
1,
0,
1,
1,
2,
3
] |
CC5.O45.C4(=O)C6C2=O.O63.c13ccc(F)cc1.c12ccc(S(C)(=O)=O)cc1 | [
380.072987484,
0.2222222222222222,
6,
0,
2,
8,
26,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc3c4c(O)c1.S4S(=O)(=O)O.c13cc(C)c(=O)n(C)c1 | [
341.03916458000003,
0.21428571428571427,
6,
2,
2,
8,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C1CCCN15.c15ccc(C=4cc1.C=4C(O)=NCC3CO.c13ccccc1 | [
364.178692628,
0.2727272727272727,
5,
2,
3,
5,
27,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C1=CC2c3oc4ccccc4c3N%10C2C=C1.c1%10cc2oc3cccc(C4=NC(c5ccccc5)=NC9N4)c3c2c2ccccc12.c19ccc2ccccc2c1 | [
708.252526264,
0.061224489795918366,
6,
1,
12,
6,
55,
4,
0,
1,
2,
3,
7,
2,
9,
0,
0,
0
] |
N#Cc1ccc(F)c4c1.C84.N8C(O)=NC3.c13ccc5cc1.C65.O67.C7C(F)(F)F | [
395.125689664,
0.2631578947368421,
5,
2,
2,
9,
28,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC1(C)C25C3C=CC3C124.c15ccccc1.c14ccccc1 | [
272.15650064,
0.3333333333333333,
0,
0,
5,
0,
21,
2,
0,
3,
0,
3,
2,
0,
2,
2,
0,
2
] |
CCC(CC7(C5=O)C(=O)[O-].c17nc4nc3c1C#N.S4C.c13cccc([N+](=O)[O-])c1.O56.C6(C)(C)C | [
485.1500290999099,
0.43478260869565216,
10,
0,
2,
11,
34,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9.O69.C67=O.c17c(C)oc2ccc4cc12.N854.C8%10=O.c1%10ccncc1.S5(=O)(=O)c1cc(C)c(C)cc1C | [
506.1511575519999,
0.2222222222222222,
8,
0,
4,
9,
36,
6,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
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