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3.57k
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CC(O)=N[C@H](CC(O)=NCC%14C(O)=N[C@@H](CC(O)=NCC9C(O)=NCC%10.N%148.C8C6.N6%11%15.C%11C[NH3+].C%15C[NH3+].N9%12.C%12C7.N745.C4C[NH3+].C5C[NH3+].O%10%13.C%13CN=[N+]=[N-] | [
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CCC2CC.O21.C1(C)CN | [
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Oc1nc(=S)[nH]c(O)c13.C3=N2.c12ccccc1Br | [
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CO5.C56=O.c16ccc2c(c1)CCN23.C3(=O)C=4.C=4c1csc(C)n1 | [
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CN1CCc2c([nH]c3ccccc23)[C@H]14.c14ccc2c(c1)OCO2 | [
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O=C(O)C3.C13CN4C(O)=N1.c14ccccc1Br | [
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CC(C)CC(O)=NCCC3=O.N13CCN2CC1.C2C(O)=NC(C)C | [
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CC1C(=O)N5CCN14.c15cccc(F)c1.C43=O.c13cccs1 | [
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O=C1CCC12.c12ccccc1F | [
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CO4.c14cc3ccn1.C53.N56.c16nnc(C)c(C)c1C(N)=S | [
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Cc1c6cccc1[N+](=O)[O-].C56=O.O54.[C@H]4(C)C(O)=N[C@@H]1CCCc2ccccc21 | [
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CNS(=O)(=O)N3.C13CCN(C(O)=Nc2ccc(C)c(F)c2)CC1 | [
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Cc1c(O)cc4nc1%10.O64.C67.C17COCCO1.C%10C5.c15ccc3cc1.O83.C8CN=C(O)O9.C9(C)(C)C | [
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Cc1nc8cc2ccccc12.c18cc5cc(C2=NC6NC7N2)c1.c16ccccc1.c17ccccc1.c15cc2ccccc2c(C)n1 | [
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Cn1cc9cn1.C9(=O)C6.S67.c17nnc8n15.N18CCCCC1.C54.C14CCCO1 | [
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Cc1c7cccc1N=C(O)C5C.N15CCC(C(O)=NCC(O)=Nc2cccc(C(O)=Nc3cccc(F)c3)c2C)CC1.C67=O.N16CCCC(C)C1 | [
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O=S(=O)([O-])O3.C324.C12CCCCC1.C14CCCCC1 | [
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CCC=%15.C=%15CC=8.C=8CC=%12.C=%12CC=5.C=5CC=2.C=2CC=%14.C=%14CCCCC9=O.O97.[C@@H]7(C4C%10.O%134.C%13(=O)CCCCCCCC=1.C=1CC=3.C=3CC=%11.C=%11CC.O6%10.C6(=O)CCCCCCCCCCCCCCCCCC | [
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CC.CC(C)C2C4=O.N14CCCC1C.c12cc(O)no1.CO.Cc1ncsc13.c13ccc5cc1.C5N=CO | [
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Cc1cc2nc3c1I.C2O.O3C(F)(F)F | [
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CCCCCCCCCCCCCC=%10.C=%10C=4.C=4C5=O.O59.C9(C3C2.O83.C8(=O)CCCCCCCCCCCCCCCCCCCCC.O26.C16OC7C(O)C(O)C1O.C7S(=O)(=O)O | [
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CC9(C)C.O69.C68=O.N18CCC5CC1.O5N=C1CCC7CC1.c17cc(F)c4cc1F.C4O | [
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CCCC7.N67C.C65=O.C15CCN(C(O)=NC2CCN8CC2)CC1.C84.C14CC1 | [
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Cc1cc4ccc1F.C4C2.O32.C3(=O)CCN | [
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CN3C.c13[nH+]cccc19.C49.N54.C5(=O)C(O)=Nc1ccc8cc1.O78.C76.[C@H]16CCCO1 | [
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CC1[NH2+]C2CCC6CC2C(=O)C14.O68.c18ccccc1.C94.N95C.C57.c17ccccc1 | [
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CO8.c18ccc7cc1.C97.N19CCC2NN(C6c3nc%10nc1c32.c16ccccc1.N1%10CCOCC1 | [
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CCS(=O)(=O)CC4.N42.C253.c15cccc(F)c1.c13cccc(Cl)c1 | [
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N=C1Nc2nc3cc4c(cc3n2[C@@H]5N1)OCCCO4.c15cccc2c1OCCO2 | [
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CC(C)C4.N42C.C23.C153CCCC1.C5(=O)O | [
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CC74.N57.C5(=O)C6=O.N63.c13cnn2c1.C2C(F)(F)F.c14ccc(F)c(Cl)c1 | [
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CO6.c16ccc5c7c1.O5C.N17C(=O)[C@H]([C@H]2NCCc3c2[nH]c2ccccc32)C(O)=N[C@@H]1O | [
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CCCCC5.n15nc4c2ccccc2c1=O.C64=O.O67.C7C(O)=NC3=O.c13ccc8cc1.O8C(F)F | [
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CCC2.[C@@H]12O[C@@H]1N | [
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C=C(C)[C@@H]1CC[C@]2%11CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H]7C(C)(C)C5CC[C@]43C)C12.C%13%11.O9%13.C9(=O)C6.N6%10.C%10C%14.N%148C.C8CCCO.O%127.C%12(=O)CC | [
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CC6.O68.c18ccc7cc1.[C@H]947.c14sc2nc(C)nn2c1O.N19CCN5CC1.c15cccc(Cl)c1 | [
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CCCCCCC43.N4C.c13cc2cc(F)ccc2o1 | [
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CC(C)CC(C#N)N=C(O)C1CCCCC1N=C(O)c1cc2ccccc2n14.C4C3.C13CCCNC1 | [
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Brc1cnc2c(n1)N4CCN2.C4C3.C13CCOCC1 | [
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Cc1nccn12.C2C(C)CN=C(O)CC(C)N=C(O)C1CCCCC1 | [
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[CH2-]CC3.C3C4.[C-]4(C)C | [
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Cc1cncc(C(O)=Nc2ccc3oc(=O)n4c3c2)c1.C4C5.N5(C)C | [
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CC[C@]1(C)N[C@H]3Cc2c1[nH]c1ccccc21.C3(=O)O | [
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O=C5C6.C16CCCCC1.N15CCN3CC1.C34.C14CCS(=O)(=O)C1 | [
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CO7.c17ccc4c8c1.C64=O.N16CCC[C@H]5C1.[NH+]15CCCC1.O8C | [
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CO8.c18cc5cnc17.c15cc(C)c2c(n1)CN6C2=O.c16ccc9nc1.N19CCC(O)CC1.O7C | [
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CC6.O67.C75.C15N=C(N8c2ccc4nc2N1.c18ccc2c(c1)N(C)CCO2.c14ncccc1Cl | [
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CO5.c15cc(C)cc2c4c3c(nc12)CCCC3.C4(=O)O | [
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CO4.c14ccc3c(N=C(O)C5c1.O3C.N15CCNC[C@@H]1C | [
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Cc1csc7n1.c17cc(S6(=O)=O)c(C)n1C.N16CCN5CC1.c15ccc(Cl)cc1 | [
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Cc1ccccc1C=3.C=3C6=O.N689.C8(C)C.C97C%10.c1%10ccccc15.C45.N14CCCCC1.c17nc2ccccc2[nH]1 | [
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CO5.c15cc7ccc14.N67.c16ncc2c(n1)N(C)COCCOCC(=O)N2C.n14cnc(C)c1 | [
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Cc1ccc2nc5n(C)c(=O)c2c1.S57.C17CCN6C1=O.c16ccccc1Cl | [
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CCC3.N32.C2CC(C)C4.c14cn(C)nn1 | [
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O=C43.N45.C52C6.N16CCCC1.c12ccccc1.c13ccc([N+](=O)[O-])cc1 | [
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O=C1CCC(C(O)=NC4CN13.c14nc(O)n[nH]1.C13CCCCCC1 | [
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CCC4C.N54.C59=O.c19ccc3cc1.N73.C78=O.N86.c16ccc(C)cc1 | [
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O=C4CC5.c15ccoc1.O42.C2CN=C(O)c1ccccc13.C3(F)(F)F | [
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0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.c15ccc(C=4C)cc1.C=4C(=O)N=c1cc6[nH][nH]1.c16ccncc1 | [
334.14297581600005,
0.10526315789473684,
6,
2,
3,
6,
25,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc4c(C)n13.C54=O.O57.C7C6=O.N16CCOCC1.C3C(F)(F)F | [
348.129691748,
0.6,
6,
0,
2,
9,
24,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCCCCC=%10.C=%10CC=%11.C=%11CC=4.C=4CC=9.C=9CC=5.C=5CCC2=O.O26.[C@@H]6(C3C%13.O%183.C%18(=O)CCCCCCCC=%14.C=%14CCCCCCCC.O%13P(=O)(O)O1.C1[C@@H](O)C7.O7P(=O)(O)O%15.C%15[C@H]%19C%20.O8%20.C8(=O)CCCCCCCCCC=%17.C=%17CCCCCC.O%16%19.C%16(=O)CCCCCCCC=%12.C=%12CCCCCC | [
1477.003526472,
0.7590361445783133,
17,
3,
0,
19,
102,
76,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
N=c1cc([N+](=O)[O-])cc5[nH]1.S54.c14nc2ccccc2o1 | [
288.031711116,
0,
7,
2,
3,
8,
20,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
NC1CC(C25COC2)C1.c15ccc2nc(O)oc2c1 | [
260.116092372,
0.5,
5,
3,
4,
5,
19,
2,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CCCC6.c16ccc7cc1.n17nc2cc(C)c(N=C(S)N=C(O)c3ccc5cc3)cc2n1.C5(C)C | [
485.22493161200003,
0.2857142857142857,
6,
1,
4,
7,
35,
7,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
Cn1c5nc2ccccc21.[C@]154CO1.c14ccccc1 | [
250.110613068,
0.1875,
3,
0,
4,
3,
19,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC(C)(C=2C1=CC(N=[N+]=[N-])C=C1.C=2(c1cccc(F)c1)c1cccc(F)c1 | [
363.1547040480001,
0.18181818181818182,
3,
0,
3,
5,
27,
5,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
Cc1cc3cc(C)c1.C43.C14(C#N)CCCCC1 | [
227.167399672,
0.5625,
1,
0,
2,
1,
17,
2,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC1=NO[C@H]2C1.C2O | [
115.063328528,
0.8,
3,
1,
1,
3,
8,
1,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
CN=C(N5N6.C5CC3.S3C.C62.c12ccc(C)cc14.O4C.I | [
423.08413145199995,
0.5333333333333333,
4,
2,
1,
6,
21,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC4.N14CCN(C(S)=NC5CC1.c15ccc3cc1.C3(=O)O | [
307.135447912,
0.4666666666666667,
5,
1,
2,
6,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO4.c14cc(C(O)=NNS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc3c15.O3C.O5C | [
462.04191271999997,
0.2777777777777778,
8,
2,
2,
11,
29,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16cccc4c1.C4N=C(O)c1ccc(F)c(N=C(C)O)c1 | [
358.132885308,
0.21052631578947367,
6,
2,
2,
7,
26,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C56.c16nc3ncc1Cl.N13CCCC1.N15CCCC14.c14ccc[nH]1 | [
345.13563794,
0.47058823529411764,
6,
1,
4,
7,
24,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC8.N895.C9C.c15ccc4cc1.N14C(=O)C(O)=C(c2cccc6c2)C17.O6C.c17ccco1 | [
418.18925731199994,
0.24,
6,
1,
4,
6,
31,
7,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cc1c2cnc3c14.C2C#N.C3N.C4(F)F | [
211.092103792,
0.4,
3,
2,
1,
5,
15,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO5.C54=O.C14CC2(CN1)CC(C16CC1)=NO2.c16ccc(Cl)cc1 | [
334.108420148,
0.5294117647058824,
5,
1,
4,
6,
23,
3,
0,
1,
2,
3,
1,
0,
1,
1,
1,
2
] |
CCC3(CC)C[NH+]=c1ccc2nnnn2[nH]1.N3(C)C | [
264.19312012409,
0.6666666666666666,
7,
2,
2,
7,
19,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC7(C)C.c17ccc4cc1.C54.N56.C63.c13ccc(Cl)cc1 | [
287.144077384,
0.3333333333333333,
1,
1,
2,
2,
20,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[C@H]2N=C(O)N3.c13ccc(Cl)c4c1.C4(F)(F)F.c12ccc(S(N)(=O)=O)cc1 | [
421.04747468000005,
0.1875,
6,
4,
2,
11,
27,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1[nH]nc2ncc(C(O)=NC4CCO)cc12.c14ccco1 | [
300.12224037199996,
0.26666666666666666,
7,
3,
3,
7,
22,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CCC%12.N%126.C6CC[C@H]9I.[C@H]19CC[C@@]2(N)C3[C@H]7CC4C[C@H]4CCC4(C)[C@@H]3C[C@H]5[C@]12C.O85.C8CCN.O%104.C%10CCN.O%117.C%11CCN | [
733.436689036,
1,
8,
9,
4,
9,
44,
19,
0,
4,
0,
4,
0,
0,
0,
4,
0,
4
] |
CS3.C13CCC(N=C(O)c2cc([N+](=O)[O-])ccc2Cl)CC1 | [
328.064841084,
0.5,
5,
1,
2,
7,
21,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO4.C43=O.N13CCN(C(O)=NCO5CC1.c15ccc(Cl)cc1Cl | [
361.059611384,
0.42857142857142855,
7,
1,
2,
9,
23,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cl.N[C@@H]1CCC[C@H]13.C3C(O)=Nc1ccc2c(c1)OCO2 | [
298.108420148,
0.5,
5,
3,
3,
6,
20,
3,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
Cc1ccc5cc1.C5(C)N=C(O)N1CCC4CC1.c14ccnn1C | [
326.210661452,
0.47368421052631576,
5,
1,
3,
5,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC[C@H](C)[NH+]=C(O)C4.N14CCN(C(O)=[NH+]CC3CC1.N13CCCCC1 | [
355.29362826418003,
0.8888888888888888,
7,
4,
2,
7,
25,
7,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
C=CC3.n13c6nnc19.S86.C8C5=O.N574.C7CC#N.c14cc(C)cc(C)c1.C19CCCCC1 | [
437.22493161200003,
0.5,
6,
0,
3,
7,
31,
9,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO8.c18ccc2ncc(F)c9c2c1.C9C%10.N1%10CCC7C(O)C1.N%117.C%116.c16ccc2c(n1)N=C(O)CS2 | [
497.189688976,
0.4,
8,
3,
5,
10,
35,
7,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
CO5.C56=O.C16CN3CCO1.C34=O.c14cccc(F)c1 | [
267.09068614800003,
0.38461538461538464,
5,
0,
2,
6,
19,
2,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1noc7n1.C17CCN6C1.C6(=O)C5.N15C(=O)C2(CCCCC2C)N=C1O | [
375.19065428000005,
0.7222222222222222,
9,
1,
4,
9,
27,
3,
0,
1,
2,
3,
0,
1,
1,
1,
1,
2
] |
c1ccc9cc1.c19ccc2sc3c4cccc5c8ccc(sc=3c3cccc1c23)c54.c18ccccc1 | [
492.10064264000005,
0,
0,
0,
8,
2,
36,
2,
0,
0,
2,
2,
6,
0,
6,
0,
0,
0
] |
NCCC6.c16ccc2c(c1)CCCC2N=C(O)CC43.N45.S5(=O)(=O)C1C=C(C(F)(F)F)C=CC1.c13ccccc1 | [
561.227297608,
0.41379310344827586,
6,
4,
4,
10,
39,
10,
0,
2,
0,
2,
2,
0,
2,
0,
0,
0
] |
CC7.O47.C45=O.C15CCN6CC1.C6(=O)C3.N32C.C2[C@@H](C)C#[NH+] | [
296.19686811209,
0.8,
6,
1,
1,
6,
21,
6,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC9=O.c19ccc4cc1.N54.C53=O.c13cccc6n1.C76=O.N78.C8C(C)C | [
339.1582915320001,
0.2631578947368421,
6,
2,
2,
6,
25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC(C4=Nc1ncc3s1.c14cn2ccsc2n1.C35.c15ccc(F)cc1 | [
372.051481256,
0.11764705882352941,
5,
1,
4,
8,
25,
5,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC1(C)[C@@H]4[C@@H]1C([O-])=Nc1n[nH]c3n1.C4(=O)O.c13cccnc1 | [
300.11021288791005,
0.35714285714285715,
8,
2,
3,
8,
22,
4,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CC3(C)C.c13ccc5cc1.C5C4=O.c14cc(Br)ccc1Br | [
407.97243939599997,
0.2777777777777778,
1,
0,
2,
3,
21,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO9.c19ccc6cc1.c16cc7n[nH]1.C87=O.N8%10C.C12%10CC3CC(CC(C3)C1)C2 | [
365.2103271040001,
0.5454545454545454,
5,
1,
6,
5,
27,
4,
0,
4,
0,
4,
1,
1,
2,
4,
0,
4
] |
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