input
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3.57k
| mc_labels
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CO5.c15ccccc14.N14CCN6CC1.[C@@H]16CCC2=C(C=C[NH2+]2)C1=O | [
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CC1OCc2sc(N=C(O)C34CC5CC(CC(C5)O3)C4)c6c21.C6(=O)O | [
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CC6.O68.c18cc2nc(S)n4c(=O)c2cc15.C4CCC(O)=N[C@H]1CCC[C@@H](C)[C@H]1C.O75.C7C | [
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CO5.C56=O.c16cc9oc1C.C49.N74.C7(=O)C8=O.N83.c13ccc(F)c(F)c1 | [
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CN4C.C43=O.c13cc2c(s1)CCC(C(O)=NCC5C2.c15cccnc1 | [
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O=C56.O53.C3C(=O)N1N=C(c2ccco2)CC14.c14ccco1.C16CC(c2cccc(F)c2)=NO1 | [
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O=C5O.[C@@H]15[C@H](C(O)=NC4[C@H]2C=C[C@H]1C2.c14nc6no1.c16cccs1 | [
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CC8.O68.C67=O.N17CCN5CC1.c15cnnc4n1.N14CCN(C)CC1 | [
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CC(C)C[C@H](N=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN19C(O)=NCCC8=O.C69=O.O65.C5(C)(C)C.O84.C47.c17ccccc1 | [
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CC(CN)CC(O)=Nc1cc(Cl)cc(Br)c12.O2C(F)F | [
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CCC5.n15c(=O)c2nc6[nH]c2n4c1=O.C16CCC(N=C(C)O)CC1.C4CC | [
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CC(CO)N=c1[nH]c9ncc1Br.N95.c15cccc(S8(=O)=O)c1.N68.C64.c14ccc7cc1.C7(F)(F)F | [
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CC(C)CN=C(O)[C@@H]7C.N578.C89.c19ccc(F)cc1.C5(=O)C4.N436.c16cccc2ccccc12.S3(C)(=O)=O | [
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O=C1CN=C(O)N13.C32.c12ccc[nH]1 | [
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CC17CC1.C67=O.N16CCCN4CC1.C4(=O)[C@@H]5O.C15CCCCC1 | [
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CCC6.N63.C32C4=O.O45.C5C.c12ccc(C)s1 | [
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C[C@@H]5CC#[NH+].N53.C34.c14ccc6nc1.N16CCN(C)CC1 | [
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CC(C)CN=C(O)[C@H]([NH3+])C4.c14ccccc1 | [
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NNN=NN=N1.C1O | [
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CC3.O32.c12ccccc14.C4(C)(C)C=C(Cl)Cl | [
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Cc1nccn12.c12cc(Cl)ccc1C(=N)O | [
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CON=C4O.[C@@]124C[C@@H]3C[C@@H](C[C@]5(C3)C1)C2.N5=C(C)O | [
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CCC6.O69.c19c5cccc1%10.C4%10.N14CCC7CC1.N17CCN=C1O.O85.C8C | [
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CCCCC(O)=Nc1ccc(Cl)c3c1.c13ccc4o1.C4(=O)O | [
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CC4.O42.c12ccccc13.C3CN=C(O)N5.C5CC(O)=NC1CCCC1 | [
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Cc1nn(C)c(C)c1N=C(O)C3C.O53.C5(=O)C6.S64.c14ccc2ccccc2c1 | [
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CO%12.c1%12ccc%10cc1.C6%10.N864.C8(=O)C9.S9%13.c1%13nc(C)cc(C)n1.C45C%11=O.N%113.c13ccc7cc1.N7(C)C.c15ccc(Cl)cc1 | [
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CN=C(O)c1ccc(C)c3c1.N43.C45O.c15sc(Br)nc1Br | [
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Cc1ccc([C@@H]2c3cccn3CCN28cc1.C84.c14ccc5o1.C65=O.[NH2+]69.C9C7.c17ccccc1 | [
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CN8C.C8C5.O57.c17ccc3cc1.C3N=C(O)N4.C46(C)C.c16ccc(F)c(F)c1 | [
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Cc1cn7cn1.c17ccnc2c1=N/C(=C1/NNc3ccc6nc31)N=2.c16cnccn1 | [
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CCCCCCCCC=2.C=2CCC=1.C=1CCCC(O)C(O)C(CO)N=C(O)C(O)CCCCCCC=3.C=3CCCCCCCCCCC | [
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CC3.O3N=C(O)N1CCN4CC1.C4(=O)C5.c15ccccc1Cl | [
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CC%12.O8%12.C8(=O)C5.C1%135CCN4CC1.C%11%13=O.O%116.C6C.C4%10.C1%10CN7C(=O)O1.C7C9.N19CCN(C(=N)N)CC1 | [
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CC32.N34.c14cnn(C)c(=O)c1Br.c12cc(F)ccc15.N15CCC(O)CC1 | [
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CC6.c16ccc([N+](=O)[O-])cc1S5(=O)=O.N45.C432.c13ccccc1.c12ccncc1 | [
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O=C3CCCC6.c16ccc2c(n1)NCCC2.C13CCN5CC1.C54C(=O)O.c14cccc(Cl)c1 | [
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O=C3.C123CCC(=O)C=C1CCC1(C2)OCCO1 | [
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Cc1oc(C)c3c1C.C53=O.O56.C6C7.O74.c14ccccc1 | [
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O=C67.N64.c14ccc5cc1.c15nc2cc(Cl)cc(Cl)c2o1.c17ccc([N+](=O)[O-])cc1Cl | [
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CC4.C14CSC73SC1.C7C6.n16ccnc1.c13ccc5cc1.O5C | [
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CN%10.C%10(C)C(O)=Nc1nc7cs1.C7C(=O)CCC6.c16cn8nn1.C18CC(C(O)=NC2CCCc3ccccc32)N9C1.C9(=O)C(N=C(O)C%11C)C(C)(C)C.N%11C | [
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Cc1c4cnn1C.C4N=C(O)c1ccc5nc1.N15CCCCCC1 | [
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c1ccc6cc1.O65.c15ccc(C2=NN(c3ccccc3)CC2)cc1 | [
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CCCC2.N925.C9(=O)C3.O63.C6%10=O.c1%10ccc4cc1.C84=O.O8C.C15C(O)=NC(=O)N7C1N.C7CC | [
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C[C@H](CC2[C@H](N)CC(=O)O.C12CCCC1 | [
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CC(C)(CN)C(O)=NCC2.C12CCOCC1 | [
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CO%10.c1%10ccc7cc16.C57.N15CCN8CC1.c18ccc%11cc1.O9%11.C9%12=O.c1%12ccccc1.O6C | [
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CO4.c14cc3c2c(c1)N=C(O)C[C@H]2c1c(Cl)cccc1Cl.O3C | [
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CC3=O.N32C=O.c12ccccn1 | [
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CC1C=CC=CC1(C)C1c2cc5cc3c2OP(=O)(O)Oc2c4cc6cc21.C5(C)(C)C.C3(C)(C)C.C6(C)(C)C.C4(C)(C)C | [
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OC(C2=NC4C3.c12cc(F)ccc1F.n13ccnc1.c14ccccc1 | [
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O=C1C=CC=CC1=3.C=3C(C4=O)=C1Nc2ccccc2S1.c14ccccc1 | [
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Nc1ccc5nc1N(N)C3.c15cnn4c1.C4CO.c13cc2ncccc2s1 | [
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Cc1cccc9c1.n19c(C)cc8c1C.C8(=O)C7.S76.c16nnc5n1C.[C@@H]15CCS(=O)(=O)C1 | [
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Cc1ccc4cc1.[C@@H]654.[NH2+]68.C87.c17ccc9c(F)c1.N19CCOCC1.C15CC1 | [
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Cc1nc(C)c3c(O)n1.C3CC(O)=NC(C)C4.N14CCOCC1 | [
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CC1CCC4CC1.N647.C65=O.c15ccc2c(c1)N=C(O)C(C)S2.C17CC1 | [
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CC4.N14C(=O)SC=5C1=NC.C=5c1ccc9c%10c1.O79.C78.c18ccc%11cc16.C%11(F)(F)F.C6(F)(F)F.O%10C | [
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CC2.O2P(=O)(N=C(O)OC)O1.C1C | [
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0
] |
Cc1ccc5cc1.C45=O.[C@@H]14CC=CC[C@H]13.C3(=O)O | [
244.109944372,
0.3333333333333333,
3,
1,
2,
3,
18,
3,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
Cn1nnnc1%11.S9%11.C9C1=C(C(=O)O)N2C(=O)C(N=C(O)C78C2SC1.c18cccs1.N76C(=N)O.C16CNC%10N=C1[O-].N%105.C15CCCC1.[Na+] | [
713.159685024,
0.5384615384615384,
17,
6,
6,
21,
47,
11,
0,
1,
3,
4,
0,
2,
2,
1,
1,
2
] |
CO5.C5C3.C136CCC1.C6N=C(O)C(C)C4.c14ccc(C)cc1 | [
303.21982916800005,
0.631578947368421,
3,
1,
2,
3,
22,
8,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
O=C1c2ccc(Br)cc2C(=O)N13.C3CCC(O)=N[C@H]1CCSc2ccc(F)cc21 | [
476.02055375599997,
0.2857142857142857,
5,
1,
4,
8,
29,
5,
0,
0,
2,
2,
2,
0,
2,
0,
0,
0
] |
CC2.n12nccc1C=5.C=5C3=O.N34C.c14ccccn1 | [
256.132411132,
0.21428571428571427,
5,
0,
2,
5,
19,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.N425.C23.[C@H]13CCCO1.S5(=O)(=O)c1ccc(Cl)cc1F | [
321.06017030400005,
0.5384615384615384,
4,
0,
2,
7,
20,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C=C(C)C(=O)S1.C1C(CN=C(C)O)C(CC)N=C(C)O | [
300.150763628,
0.6428571428571429,
5,
2,
0,
6,
20,
8,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
O=C65.N68.C18CCN7CC1.C7(=O)C4.c14cn2ccsc2n1.c15ccc(F)cc1 | [
386.121275068,
0.3157894736842105,
6,
1,
4,
8,
27,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cnn5c1.C54.c14cc9no1.C69=O.N68.c18ccccc17.S7%10.c1%10ccccc1 | [
390.11504681599996,
0.09523809523809523,
6,
1,
4,
7,
28,
6,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cccc13.C32C#N.c12cccc(O)c1 | [
212.094963004,
0.15384615384615385,
3,
1,
2,
3,
16,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C6C8.N895.C9CC(=O)O.S5(=O)(=O)c1ccc7cc1.[C@H]7(C4C(O)=Nc1nc2ccc(Br)nc2s1.C14CCCC1 | [
638.086838812,
0.46153846153846156,
10,
2,
4,
13,
39,
13,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
Cc1c4cccc1N=C(O)c1cc5nc2c1cnn27.c15ccccc1.C7(C)C.C64=O.N16CCCC1 | [
467.23212516800004,
0.2857142857142857,
7,
1,
5,
7,
35,
5,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CC1=CC(=O)C2=C(C1=O)[C@@H]4C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2.c14ccc(O)c(F)c1 | [
421.13255095999995,
0.3333333333333333,
6,
1,
5,
7,
31,
1,
0,
3,
1,
4,
1,
0,
1,
0,
1,
1
] |
CO7.c17ccc8cc1.n18c(C)cc(C=5c1C.C1=5C(=O)N6C(=S)N=C1O.c16ccccc1F | [
449.12094072,
0.125,
6,
1,
4,
8,
32,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
O=[N+]([O-])c1ccccc13.N435.C4C(O)CO.c15ccc(Br)c2nccnc12 | [
418.02766706000006,
0.17647058823529413,
8,
2,
3,
9,
26,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C6.C16CC2C43C25C1.C4.C3.C5 | [
138.140850576,
1,
0,
0,
2,
0,
10,
0,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CC5C.N15CC2CN4CC2C1.C43=O.N3(C)C | [
225.18411235599999,
0.9166666666666666,
4,
0,
2,
4,
16,
1,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
COC1=CC=CC75C1.C5C4.N43.C3C(O)C6.O68.c18cccc(C)c1.O7C | [
347.209658408,
0.5,
5,
2,
2,
5,
25,
10,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
CC5(O)C6.O6[Si](C)(C)C(C)(C)C.c15ncc(S(=O)(=NC(O)=Nc2c3c(cc4c2C(=O)CC4)CCC3)N[Si](C)(C)C(C)(C)C)s1 | [
678.27611576,
0.6451612903225806,
9,
3,
4,
13,
44,
8,
0,
2,
0,
2,
1,
1,
2,
0,
0,
0
] |
[N-]=[N+]=NC1NCCc2ccc3cc21.C3(F)(F)F | [
242.077930948,
0.4,
4,
1,
2,
7,
17,
1,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CCC(CC2NN=[N+]=[N-].c12ccc(Cl)cc1Cl | [
272.059551808,
0.45454545454545453,
4,
1,
1,
6,
17,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO2.c12ccc(N)cc13.C43.O45.c15ccc(Br)c(F)c1 | [
325.011368976,
0.14285714285714285,
3,
2,
2,
5,
19,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1nn(C)c(C)c12.[C@@H]2(C)N=C(O)C=3.C=3c1ccc(F)cc1[N+](=O)[O-] | [
346.144118688,
0.29411764705882354,
7,
1,
2,
8,
25,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1C(=O)N2C[C@H]1CC[C@H]25.c15cc3on1.C3CC4.N4C(=N)N | [
306.180423944,
0.6428571428571429,
8,
4,
3,
8,
22,
5,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CCC5.N53.C13(CC(C)C)C(=O)N6C(=O)c2cc([N+](=O)[O-])ccc21.C64.c14ccc(Cl)cc1 | [
443.16118399199996,
0.391304347826087,
7,
1,
3,
8,
31,
8,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCCC(=O)O.NCC2.c12cnc[nH]1 | [
199.132076784,
0.5555555555555556,
5,
4,
1,
5,
14,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
O=C56.N53.C13CCCC1.c16ccc(=NC4[nH]n1.C14CCCS1 | [
306.15143232400004,
0.6666666666666666,
5,
2,
3,
6,
21,
4,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
C[C@H]1[C@H](C)CCC[C@H]1N=C(O)C1=CCN3CC1.S3(=O)(=O)c1ccccc1 | [
376.182063756,
0.55,
5,
1,
3,
6,
26,
4,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
C=CC5.O56.c16cc(Br)ccc13.[C@H]13Oc2ccccc2C(=O)[C@H]14.C74=O.c17ccco1 | [
452.0259357439999,
0.13043478260869565,
5,
0,
4,
6,
29,
6,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC5=O.N573.C76.c16ccccc1.C13CCC9CC1.c19ccc4cc1C.N84C.C8C(=N)O | [
407.257277296,
0.44,
5,
2,
3,
5,
30,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC5.N567.C6C.C7(C)CN=C(O)N4C.C43C.c13cc2ccccc2o1 | [
331.225977168,
0.5263157894736842,
5,
1,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5C.N53.S3(=O)(=O)c1ccc6cc1.S64.c14cccc(O)c1 | [
323.064985404,
0.2,
4,
2,
2,
6,
21,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC(N)C34.O32.C12CC(C)CC(C)(C)C1.c14ccc(C)s1 | [
309.21263561200004,
0.7777777777777778,
2,
2,
2,
3,
21,
5,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
Cc1cc%12cc(C)c1.C7%12=O.N7%11C.[C@H]%11(C)C%10=O.N%1054.c14ccc9cc1.c19ccccc1.[C@H]5(C6C8=O.c16c[nH]c2ccccc12.c18nn[nH]n1 | [
625.2801379799998,
0.1891891891891892,
10,
2,
6,
10,
47,
10,
0,
0,
0,
0,
4,
2,
6,
0,
0,
0
] |
Cc1ccccc1N=C(O)c1ccc(C)c(N=C(O)C5C)c1.N15CCC(C(O)=NCCC(O)=Nc2cccc(C(O)=Nc3c(F)cccc3F)c2)CC1 | [
724.318474884,
0.275,
11,
5,
5,
13,
53,
12,
0,
0,
1,
1,
4,
0,
4,
0,
1,
1
] |
CC4C.c14nc2c(n1C)CCN5C2.C5(=O)C1CCCc2n[nH]cc21 | [
327.20591042,
0.6111111111111112,
6,
1,
4,
6,
24,
2,
0,
1,
1,
2,
0,
2,
2,
0,
0,
0
] |
CO7.C7C8.N83.c13ccc5cc1.C45.N14CCN6[C@@H](C)C1.C6(=O)O | [
307.18959166,
0.5625,
6,
2,
2,
6,
22,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
N#Cc1ccc(N=N6cc1.N16CCCN7CCN4CCCN5CC1.N7=Nc1ccc(C#N)cc1.N4=Nc1ccc(C#N)cc1.N5=Nc1ccc(C#N)cc1 | [
716.3308851520001,
0.2631578947368421,
16,
0,
5,
16,
54,
8,
0,
0,
1,
1,
4,
0,
4,
0,
1,
1
] |
CC5C.c15ccc(S3(=O)=O)c2ccccc12.N43.C4(C)(C)CO | [
321.139864596,
0.4117647058823529,
4,
2,
2,
5,
22,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
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