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3.57k
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CCC2.N23.C3(C#N)CC5.O56.C64.C14CCOC1 | [
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[N-]=[N+]=N5.N15C2CCCC13CC2.S34(=O)=O.c14ccc(Cl)cc1 | [
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CC1CN2C(C)CC1=O.C2CO.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | [
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CC(C3N=C(O)C2.n13cccn1.N12CCCCCC1=O | [
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CO4.c14ccc2[nH]c(C)c3c2c1.C3CN=C(O)C(F)(F)F | [
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Cc1cccc5c1.N35C.C63=O.O64.c14ccccc1 | [
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CCC8.N18CCN4CC1.c14ccc6cc1F.N16C[C@H]5OC1=O.C75.O7S(C)(=O)=O | [
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CC6.N16CCN3CC1.C35.c15c4cccc1N=[N+]=[N-].C4(F)(F)F | [
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COCO3.c13cc(C)ccc15.O65.[C@H]16C[C@H]2CCC[C@@H](C1)N24.C4CC#N | [
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CO4.c14ncncc12.N2C(O)=NC3.c13cncc(C)c1 | [
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CC6.N16C(=O)C=5SC1=S.C=5c1c7nc2ccccn2c1=O.O74.c14ccc(Br)cc1 | [
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CO6.c16ccccc14.C4N=c1nc3cc5[nH]1.N73.C7(C)(C)C.c15ccccc1 | [
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CCCN=C(O)N3.c13ccccc12.n12nc(C)nc1C | [
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CC7C.N75.c15cncc(C2=CCc3ccc6cc32)n1.c16n[nH]c(=N)s1 | [
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CCC4.n14nccc17.N67.C63=O.c13cc(C)n5c1C.c15ccc(C#N)cc1 | [
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CC(C)C[C@@H](N=C(O)O4C(O)=NC2.C4(C)(C)C.c12ccccc13.n13cccn1 | [
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CC=3CCC5.C=3C6.O67.C74.c14ccccc1.c15ccc([P+](I)(c2ccccc2)c2ccccc2)cc1 | [
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CC3.n13ccnc14.C54.S52.C2CC(C)N | [
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CCS7(=O)=O.N73.C13CCN6CC1.C64=O.C14CC15.c15cc(F)ccc1F | [
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Cc1c3cccc1Cl.N53.C5(=O)C6=O.N62.C2C47.c17ccco1.n14cccn1 | [
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O=C76.N74.c14ccc5cc1.C5N=C(O)c1cccc2[nH]ccc12.c16cccnc1 | [
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Cn1nnnc14.C4C23O.c12ccc(F)cc1.c13ccc(F)cc1 | [
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O=C64.c14ccc(F)cc1.[C@@H]16[C@H]2C(=O)N5C(=O)[C@@H]2[C@H]2CCCN12.c15ccccc1 | [
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Cc1ccc7n18.c17ccccc1.c18ccc5cc1.C5(=O)N/N=C/c1cc(C)n%11c1C.c1%11ccc%10cc1.O9%10.C96.c16ccccc1C#N | [
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CC9.O79.C7(=O)[C@H]5CC.O56.c16cc2oc(C)c%10c(=O)c2cc18.c1%10nc2ccccc2s1.C8C | [
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Cc1c3c4nn1C.C13CCCC1.C4C(=O)O | [
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CC7.O73.c13ccccc14.N14CCN6CC1.C65=O.C15CCCCN1.Cl.Cl | [
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CC3.c13nc5sc14.C15CCS(=O)(=O)C1.C64.N67.C7(C)C | [
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BC3(B)CC5.c15ccccc1.c13nc2cc(C)ccc2n16.C6N=C(O)c1ccc4cc1Cl.n14cnc(C)n1 | [
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CCCCCC=5C.C=5C=2.C=2(C)C=4O.C1=4C(=O)C=C(C(C)CCC=3OC1=O.C=3C(=O)O | [
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CN42.C43.C13COCCC1=O.C12CCCCCC1 | [
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Cc1[nH]ccc12.C32=O.N13C(C)CCC1C | [
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[B]C5C=4.C=4[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]13.O3C.O5C | [
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O=C1COCCN15.c15ccc(S6(=O)=O)cc1.[N-]64.c14cccc2cccnc12 | [
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CC=4C.C=4C6.N16CCC(N=C(O)N3CC1.c13ccccc15.S75.C7CC(=[NH2+])O | [
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O=C64.c14ccccc1.N16CCC(C(O)=NC5CC1.c15cccc2ccccc12 | [
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CS5(=O)=O.N15CCC[C@@H]3C1.N3C(O)=NCC4.c14ccccc1F | [
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C=CC4.n14c5nnc19.S35.C36.c16cc(O)nc%10n1.C%10C.c19ccc7c8c1.O7C.O8C | [
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CC1(C)C.N12.C2(CCC3C4=O.N3C(=N)N.O45.C5(C)(C)C | [
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O=C1C=C5C(=O)c2ccccc21.c15cc2ccccc2n14.S4(=O)(=O)c1ccccc1 | [
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CC5=O.c15ccc3cc1.N63.C64=O.c14ccccc1C(O)=Nc1ccccc1C | [
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CO7.c17cccc6c1.c16ccc5o1.C85.N84.C4CN=C([O-])c1nonc1N.Cl | [
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CO4.c14cc6ccc15.C76=O.N17CCO[C@@H]9C1.c19ccccc1.O85.C8CC(C)C | [
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CC4.C14C(C)CCN15.C5(=O)C6.O62.c12cccc3c1.O3C | [
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O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc4c2cccnc12.C54.N15CCC2CCCCC2C1 | [
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O[C@@H]1CN7C[C@H]15.c17nc4c2c(n1)CCCC2.C4(F)(F)F.C65.c16cnccn1 | [
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)c4ccc3nc2-1.C4CC(=O)O | [
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CC4.[C@@H]14CCCCN15.C53=O.c13sc2cc(C)ccc2c1Cl | [
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CO5.c15ccc3c2c1OC1(CCCC1)CO2.C3(=O)C4.c14c(C)cncc1Cl | [
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O=S(=O)(O3O2.c13cccc(F)c1F.c12cccc(F)c1F | [
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Cc1cccc5c1.C53.c13ccccc14.c14nn[nH]n1 | [
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CC4C.O42.C2CC(O)=NN=C(O)CC3.C13CCCCC1 | [
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CC6.c16nc2cc3c(Cl)cc2n14.C3(F)(F)F.c14ccc5cc1.C5(C)CO | [
382.10597553599996,
0.3157894736842105,
3,
1,
3,
7,
26,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC2(C)C5=O.O24.c14ccc(Cl)cc1.N53.c13ccc([N+](=O)[O-])cc1 | [
334.07203463999997,
0.1875,
6,
1,
2,
7,
23,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6=O.c16ccc5cc1.c15ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+] | [
468.08682030400007,
0.043478260869565216,
8,
2,
4,
10,
33,
5,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
Cc1cc(C)c5c(C)c16.C75.N78.C84C.c14cn2ncsc2n1.C6O | [
330.151432324,
0.4117647058823529,
5,
2,
3,
6,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
O=C1C(=O)c2ccccc2C(O)=C1CCCC3.[C@H]13CC[C@@H]2CCCC[C@@H]2C1 | [
366.21949481999997,
0.5833333333333334,
3,
1,
4,
3,
27,
5,
0,
3,
0,
3,
1,
0,
1,
2,
0,
2
] |
Cc1ccc9c(F)c1.N%109.C%108=O.c18ccc%13cc1.N%11%13.C%11(=O)C(C)N=C(O)C1CCN7CC1.C7C(O)=Nc1ccc(Cl)c%12c1.C6%12=O.N16CCCC1 | [
690.27327428,
0.3611111111111111,
11,
4,
5,
13,
49,
10,
0,
0,
2,
2,
3,
0,
3,
0,
2,
2
] |
CC3.c13cnc4[nH]1.S24.C2(C5=O)C(C)C.O5C | [
242.108898816,
0.6363636363636364,
4,
1,
1,
5,
16,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
C=C.C=C1NC(=O)C(=O)C/C=C(Br)\C=C/1C4.N423.C2C.C3C | [
354.09429007600005,
0.375,
4,
1,
1,
5,
21,
4,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
CC1CN5CC1N=C(O)c1ccnc3c1.C54.c14ccccc1.N13CCN(C)CC1 | [
393.25286061200006,
0.4782608695652174,
6,
1,
4,
6,
29,
5,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1cc(F)cc(C)c12.C2CC(C)N=[N+]=[N-] | [
221.132825732,
0.5,
3,
0,
1,
4,
16,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
OC[C@H](C4N=C(O)c1ccccc12.c14ccccc1.C2C3.c13ccccc1 | [
359.18852904000005,
0.20833333333333334,
3,
2,
3,
3,
27,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CC3.O34.C14C=CC(C2CC2)=C(c2ccc(F)cc2)C15I.C65=O.O6C | [
442.0441207199999,
0.42105263157894735,
3,
0,
3,
5,
24,
5,
0,
2,
0,
2,
1,
0,
1,
1,
0,
1
] |
N=C(O)c1ccccc14.C54.O52.C2C3.c13ccccc1N | [
270.136827816,
0.1875,
4,
4,
2,
4,
20,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Oc1ccc(Cl)cc13.C43.N14CC2CCCNC2C1 | [
266.118590908,
0.5714285714285714,
3,
2,
3,
4,
18,
2,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
N=C1N[C@@]2(CO1)c1cc4ccc1Oc1cnc6cc12.N74.C75=O.c15ccc(Cl)cn1.C16CCOCC1 | [
491.13603186399996,
0.28,
9,
3,
6,
10,
35,
3,
0,
0,
3,
3,
1,
2,
3,
0,
2,
2
] |
CCC4(C)C.C124CNCC(CN6C1)C2.C65.c15ccccc1 | [
286.24089896,
0.6842105263157895,
2,
1,
3,
2,
21,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CC3.N31.C1CN=C(O)C(C)C2.S2C.Cl | [
240.106311972,
0.8888888888888888,
3,
2,
0,
5,
14,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C[C@@H]1CN4C[C@H]5O1.c14ccc(C#N)n2nccc12.C65.N16CCC2(CCCCN2)C1 | [
394.24810957999995,
0.6363636363636364,
7,
1,
5,
7,
29,
3,
0,
0,
3,
3,
0,
2,
2,
0,
3,
3
] |
Cc1nc2ccc(N=C(O)C5cc2[nH]1.C154CCC1.C4N | [
272.16371126,
0.4666666666666667,
5,
4,
3,
5,
20,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[C@H]1CN6[C@@H](C)CN1C.C6(=O)C5.c15ccc(S4(=O)=O)s1.N14CCCCC1 | [
399.165033788,
0.7222222222222222,
6,
0,
3,
8,
26,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC5.O65.C64=O.c14ccc(N=C(O)C3=O)cc1.N13CCCCC1 | [
304.14230712,
0.4375,
6,
1,
2,
6,
22,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1ccc2c(c1)SC9N2.C19CCC5CC1.N65.C6(O)CCCCCCCCCCC8.N84.C47O.c17ccccc1 | [
553.3701988720001,
0.6363636363636364,
5,
5,
4,
6,
39,
17,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
Cc1c3cnn1C.[C@H]13OCC[C@@H]1N=C(O)CC4.n14c(C)cc(O)cc1=O | [
360.17975524800005,
0.5,
8,
2,
3,
8,
26,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC(C)C6.O67.C75C.c15noc8n1.C38.N13CCCC14.C4(=O)O | [
297.16885621600005,
0.7857142857142857,
7,
1,
2,
7,
21,
7,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CN52.C23.c13ncc[nH]1.C5(=O)C=4.C=4c1c(Cl)cccc1Cl | [
309.043567396,
0.14285714285714285,
4,
1,
2,
6,
20,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=C1C=7C[C@@H](O)C[C@@H]1O.C=7C=5.C1=5CCC[C@]2(C)[C@@H]6CC[C@@H]12.C6CC[S+](N)(=O)c1ccc(F)cc1 | [
488.2629197480899,
0.5714285714285714,
4,
4,
4,
6,
34,
6,
0,
3,
0,
3,
1,
0,
1,
3,
0,
3
] |
N#CCCC6.O64.c14cccc5c1.c15nc2cc(Cl)cnc2[nH]1 | [
312.07778871600004,
0.1875,
5,
1,
3,
6,
22,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1csc4n1.C4N=C(O)N1CCC(C(O)=Nc2cc(Cl)ccc2O)CC1 | [
408.102289212,
0.3888888888888889,
7,
3,
3,
9,
27,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC=5.C=5C1=C(N)Oc2ccc4cc2C1=3.C4(C)C.C=3CC | [
269.177964356,
0.3333333333333333,
2,
2,
2,
2,
20,
3,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CO7.c17ccc(C=5c8c14.C1=5N=C(S)N6C1=O.c16ccc(F)cc1.O8C.O4C | [
388.08930624399994,
0.15789473684210525,
6,
0,
3,
8,
27,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
O=C(O)CC5.N53.S3(=O)(=O)C4.C124CCC(CC1)CC2 | [
275.119129152,
0.9166666666666666,
5,
2,
3,
6,
18,
6,
0,
3,
0,
3,
0,
0,
0,
3,
0,
3
] |
Cn1ccc2[n+](C5c4nc-2c1.c15ccccc1.c14ccccn1.[I-] | [
428.049794544,
0.10526315789473684,
4,
0,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
0,
0
] |
CC5.N15CCC3(C)C124.C3C.C2(=O)O.C4(=O)O | [
229.131408088,
0.8181818181818182,
5,
2,
1,
5,
16,
4,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Cn1nccc14.C34.N3C(O)=NC5.c15ccc7cc1.O67.C68.c18ccccc1F | [
368.164854132,
0.2,
6,
2,
3,
7,
27,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3N=C(O)C=4.C=4c1ccc2c(c1)CCO2.c13ccc(C#N)cc1 | [
318.13682781600005,
0.2,
4,
1,
3,
4,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1cc6cc4c1C.S6(N)(=O)=O.C4(O)=N5.c15ccc2oc(C)c(C)c2c1 | [
372.11437811999997,
0.21052631578947367,
6,
3,
3,
7,
26,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
O=[N+]([O-])c1ccc2nc(C=4sc2c1.C=4c1ccc5cc1.O5C(F)F | [
348.03801962000006,
0.0625,
5,
0,
3,
8,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
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