input
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3.57k
| mc_labels
sequence |
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CN42.C43.c13cccnc1.C25.C15CCCCC1O | [
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CCCCC7.c17ccc6c(F)c1.C16CCC(C2CCC%11CC2)CC1.C8%11(F)F.O8%10.c1%10ccc9c(F)c1.c19cc(F)c(F)c(F)c1 | [
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Oc1ccccc13.C53.N578.C76.c16cccc2[nH]ccc12.C84.C14CCCO1 | [
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Cc1cc6c(C)n19.C76.[NH2+]78.C85.[C@@H]15COc2ccccc2O1.C94.c14ccco1 | [
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CCC(C)C(C)C(=O)N=c1ccn2[nH]1.C2C3.N3(C)C | [
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CC5.c15cccc(N=C(O)N2CCC4CC2)c1.n14cncn1 | [
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CO3.c13cc2nc(S)[nH]c2cc1Cl | [
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CC5.O57.C7CC8.N18CC[C@@H]6C1.C46.N43.C39.c19ccc(F)cc1 | [
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CC2.O32.C3(=O)[C@@H](O)C=4c1ccccc1.C=4C=O | [
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C[C@H]4N=C(O)c1ccsc1.[C@]124C[C@H]3C[C@H](C[C@H](C3)C1)C2 | [
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C[C@@H]4C(F)(F)F.N43C.c13nc(C2=C(F)[C@H](O)C(F)(F)CC2)nc(=NC2CC2)[nH]1 | [
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CC3C.c13nc5ncc14.C15SCCSC1C.C4(=O)O | [
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Cc1ccc5cc1.O75.C7CC6.c16cc(C)cc9c18.C9CC%10.O%104.c14ccc(C)cc1.O%118.C%11%12.[C@@H]1%12C[C@@H](O)CC(=O)O1 | [
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CO6.C65.c15nc8c2c4csc2n1.N78.C7CCC(O)=NC1CC1.c14ccccc1 | [
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CC4.O47.c17cc(N=C(O)N2CCC5CC2)ccc1C.C5C6=O.N16CCCC1 | [
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CO3.C3[C@@H]2C.N24.S4(=O)(=O)c1cccs1 | [
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CC5=O.c15ccc4s1.c14cc(Cl)c2c(c1)CCO2 | [
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CC3.N364.C6C.S4(=O)(=O)c1ccc5c(N=C(O)c2cc(F)ccc2[N+](=O)[O-])c1.O5C | [
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C[C@H]4C(O)=Nc1cccc3c1.S46.c16ccc([N+](=O)[O-])cc1.c13nnnn15.C15CC1 | [
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CC5.N5=c1[nH]cc(Br)c(=N4[nH]1.C14Cc2ccccc2C1 | [
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CC1CCN5C16.C54=O.c14cc2ccc(F)cc2s1.C6O | [
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Cc1csc3n1.S36.c16ccc(N=C(O)C5=O)cc1.N57.C7C8.N84C.C4(C)C | [
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C[C@@H]1CN4C(=Nc2cccc(S3(=O)=O)c2)S1.C45=O.[C@@H]15CC=CCC1.N3(C)C | [
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Cc1csc9n1.C9N=C(O)c1cccc(C(O)=N[C@@H](C5[C@H](O)C6c1%10.c15ccccc1.N68.C84.c14cccc7c1.C7(F)(F)F.C1%10CC1 | [
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Cc1cccc4c1.[C@@H]14CC[C@@H](C(O)=N[C@H]6C)CN15.c16ccccc1.C5(=O)C7.c17ccccc1 | [
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CC3C(O)=NNc1c(Cl)cccc1Cl.O32.c12cccc4c1.C4O | [
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CC(O)=NC(C)C3=O.N32C.C24C.c14cc(F)ccc1F | [
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COC1=C(C3CC=C(C)O1.c13ccc([N+](=O)[O-])cc1 | [
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C=CN/C(N=C)=C(\C(=C)N4C)N67.C4CCC.C6C3.c13ccc2cc1.C2C.C75.c15ccccc1 | [
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CC4.O45.c15ncccc13.C3N=C(O)N6C.C62.c12cccnc1 | [
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N#C[C@@H]1N4CCC[C@]12CCCCO2.C43=O.c13ccc(Cl)o1 | [
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O=C(O)C[C@H]1CCCc2c1c3nn24.C13CC1.C4C(=O)O | [
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CO6.C6(=O)CC[C@H]5C.[C@H]15CCC2C3C(=O)C[C@@H]4CC(O)(O)C(F)(F)C[C@]4(C)C3CC[C@@]21C | [
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CN4.C435.c15cccc2ccsc12.C13C(C)(C)C1(C)C | [
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CC(C)C[C@@H](N=C(O)c1ccccc1F)C3=O.N13CCc2nocc2C1 | [
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Cc1cc(C=7c(C)n18.C=7(S5C(=O)O.c15nc4n[nH]1.c14ccc(Cl)cc1.c18cccc6c1.C6(=O)O | [
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CN32.C2CCC(=O)O.C34=O.[C@H]14CCC(O)=N1 | [
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CC(C)(C)CC4.N43.c13cc2[nH]c(O)nc2cc1Br | [
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OC(CCC4=Nc1ccccc13.O45.C52.c12ccccc1.O63.C6C(F)(F)F | [
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O=C(O)CCCC25.O42.C4(=O)CCCC3.c13ccccc1.c15ccccc1 | [
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CCS5(=O)=O.N15CCC(C(O)=N[C@H]6C4CC1.n14c[nH+]c2ccccc21.c16ccc(F)cc1 | [
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CC5.O5P(=O)(O6C(O)(C2P(=O)(O1O3.C6C.O42.C4(=O)CC(=O)O.C1C.C3C | [
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CC4=O.C14=C(C)O[C@H]2C[C@@H]1C=CC=C23.c13ccccc1 | [
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CC3.C136CCN5CC1.C6O.C54.[C@@H]14CCS(=O)(=O)C1 | [
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O=C68.c16ccccc1.c18ccc7cc1.C7%10.c1%10ccc9cc1.C95=O.c15ccccc14.C4(=O)O | [
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CN1CCCC15.C45.O42.c12cc(N=C=S)ccc13.C3(F)(F)F | [
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OC(=NC1CCN3CC1)C1CCCCC1.C3C#Cc1ccc(F)cc1 | [
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CCCC5.N35C.C32=O.c12cccc(N=C(O)O4c1.C4C | [
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CCC7.C17%10N=C(O)N4C1=O.c1%10ccccc1.C4C6=O.N65.c15ccc8cc1.O89.c19ccc(C)cc1 | [
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CC(C)(O)C4.N14CCN(C(O)=NC3CC1.C13CC1 | [
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CC3.N13CCN5CC1.C5(=O)[C@H]6C.N64C.C4C(O)=Nc1ccc(C)c[nH+]1 | [
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CC(O)=Nc1cccc3c1.c13ncc(C)[nH]1 | [
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Cc1ccc7cc1.C67=O.N64.[C@]14(C5COc2c1cc(O)c1ccccc21.c15ccccc1 | [
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CO5.c15ccc(C=6cc14.C=6c1nc(C)c2c(c1C)COC(C)(C)O2.O4C | [
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O=C1C=CCCN13.C3(=O)C=2.C=2c1ccncc1 | [
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O=C[C@@H]1C3C2C=C[C@H]1C2.c13ccccc1 | [
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Cc1c(C(O)=NC(C)CO)cnn12.C2(C)C | [
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NC1=C(C(O)=Nc2ccccc2)[C@H]4[C@@H]2Oc3ccccc3[C@H]2O1.c14ccc(Br)cc1 | [
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CO4.c14ccc3cc1Br.C53=O.c15nc[nH]c16.C6(=O)O | [
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CC5.O65.C68=O.N18CCN4CC1.C4C9=O.[NH2+]97.c17ccc%10cc1.N1%10CCCC1 | [
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CS2.C2CC3C.N34C.c14cncc(Br)c1 | [
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CC(C3C(O)=NO.c13ccc2ccccc2n1 | [
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CN%12.C%12C(O)=N[C@@H](CCC%13C(O)=N[C@H](C(O)=N[C@@H](C9C(O)=N[C@@H](C%14C(O)=N[C@@H](C6C%10=O)C(C)C.N%13C(=N)N.c19ccc([125I])cc1.c1%14ccc%11cc1.C17%11N=N1.C7(F)(F)F.c16cnc[nH]1.N1%10CCC[C@H]1C(O)=N[C@@H](C8C(=O)O.c18ccccc1 | [
1251.4244585839997,
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82,
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Cn1c6c7c2ccccc21.S65.c15c(Cl)cccc1Cl.[C@H]17Oc2cc9cc3c2C(=O)[C@H]1[C@@H]%11O3.O89.[C@@H]18O[C@H]%10[C@@H](O)[C@H](O)[C@H]1O.C%10O.c1%11ccc(O)cc1 | [
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1
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CC5(C)N=C(O)C4.O43.c13cccc(F)c1.c15ccc2c(c1)OCCO2 | [
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C[C@H]1C[C@H](C)CN4C1.C4CN=C(O)C1CCN3CC1.S3(C)(=O)=O | [
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2,
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CS4.C14CCCC5C1.N15CC6(C)NCC1C.C16CC1 | [
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Cc1ccc7s1.c17cnc2ccn5c2c1.C5C6=O.N16CC(F)(F)C1 | [
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C[C@H]3C=O.[C@@H]13OC(C)(C)OC[C@@H]16.N56CO4.C42.c12ccccc1.S5(=O)(=O)c1ccccc1 | [
447.171558648,
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Cc1ccc(C(=N)O)cc1N=C(O)CN=C(O)C1CCN9CC1.C9(C)C6=O.N65.c15ccc7cc1C.C87=O.N84.c14cc(F)ccc1F | [
634.2715246920001,
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1
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N=C(O)C1(N=C(O)N6CC1.c16ccc5cc1.c15nc2ccccc2o1 | [
336.12224037199996,
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25,
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0,
1,
2,
1,
3,
1,
0,
1
] |
O=C=N2.c12ccc(O)c(=O)cc1 | [
163.02694302,
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1,
1,
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12,
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0,
0,
0,
1,
0,
1,
0,
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0
] |
CCC(C)C2.N24C.C4C(O)=NCC3=O.N13CCCC1 | [
269.210327104,
0.8571428571428571,
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0,
1,
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CCC1(C)C.N1C(C)=NC | [
142.146998576,
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NS(=O)(=O)c1ccccc12.C2CCC4.O46.C6CCCCC7.N73.C3[C@@H]5O.c15ccc(O)c8c1.C8O | [
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] |
Cc1sc2ncc4c(=O)n2c1C.C54=O.N15CCC(C)CC1 | [
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0,
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2,
0,
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1
] |
CN32.c12ccccn1.S3(=O)(=O)c1ccc(Cl)c4c1.C4(=O)O | [
326.01280551199994,
0.07692307692307693,
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] |
CCCCC=7.C=7CCCCCCCC3=O.O32.[C@@H]2(C1C4.O51.C5(=O)CCCCCCCCCCCCC.O64.C6(=O)CCCCCCCCCCCCCC(C)C | [
762.6737406,
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54,
42,
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0,
0,
0,
0,
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0,
0
] |
C=C(C3=O)C24.O3C.O2C.c14ccccc1 | [
206.094294308,
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15,
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0,
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0,
1,
0,
1,
0,
0,
0
] |
CC(CC4=O)CC(=O)O.N14CCN3CC1.S3(=O)(=O)c1ccc(Cl)cc1 | [
388.085970452,
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9,
25,
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1,
1,
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1
] |
CC8.O89.c19ccc(N=C(O)c2sc3ncn6c(=O)c3c2C)cc1.C6C7=O.N754.C5C.C4C | [
442.16747631199996,
0.36363636363636365,
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31,
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0,
0,
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3,
0,
0,
0
] |
Cn1cc(C(=N)O)cc15.C45=O.O42.C2C3.n13cc([N+](=O)[O-])cn1 | [
307.091668516,
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] |
CC1CCC4CC1.N64C.C6(=O)C7.O57.C5(=O)CN=C(O)c1ccc2c(c1)OCO2 | [
390.17908655199994,
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28,
6,
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1,
1,
2,
1,
0,
1,
1,
0,
1
] |
Nc1c(Br)cc2cc1N=O.C2(F)(F)F | [
267.945909508,
0.14285714285714285,
3,
2,
1,
7,
14,
1,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
NC4.C143CCCC1.n13cnc([N+](=O)[O-])c1 | [
210.111675688,
0.6666666666666666,
6,
2,
2,
6,
15,
3,
0,
1,
0,
1,
0,
1,
1,
1,
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1
] |
CC3.O53.C56=O.c16ccc(N=C(O)C=4N=C(O)c2ccccc2Cl)cc1.C=4c1ccc([N+](=O)[O-])cc1 | [
493.10406303999997,
0.08,
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3,
10,
35,
8,
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3,
0,
3,
0,
0,
0
] |
O=C53.c13ccc(F)cc1.N584.c18ccc(F)cc1.C14CCN7CC1.C76.c16cc[nH+]cc1 | [
408.18819524809004,
0.25,
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1,
4,
6,
30,
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0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC6.n16c(C)nc2cc(C(O)=NN=C(O)[C@@H](C)N=C(O)C=4ccc21.C=4c1ccc5cc1.O5C | [
449.206304344,
0.25,
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3,
9,
33,
8,
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0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC(O)=Nc1cc6ccc1C.N56.C5(=O)C4=O.N14CCCC2(CC=CCC2)C1 | [
369.205241724,
0.47619047619047616,
6,
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3,
6,
27,
2,
0,
1,
1,
2,
1,
0,
1,
0,
1,
1
] |
CC4.n14c(=O)n3c2ccccc21.C3C5=O.O56.C6CC7.N7C(=N)O | [
320.14845512,
0.4,
8,
3,
2,
8,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7(C)C.O7C(O)=NCC8.N685.C5C(=O)O.C6(=O)C4.N14C=C2Sc3ccccc3N=C2N=C1O | [
475.15255452,
0.38095238095238093,
11,
3,
3,
12,
33,
7,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
CCC6.O64.c14cc(C=5ccc17.C1=5C(O)=Nc2ccc(Cl)cc21.O7C | [
343.09752111599994,
0.21052631578947367,
4,
1,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC(C)(O)CN=C(O)c1cc2on1.C2(C)C | [
240.1473925,
0.6666666666666666,
5,
2,
1,
5,
17,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO%12.c1%12ccc7cc1.C87=O.N89.c19nc%10cs1.C%10C%11=O.N%11%13.c1%13ccc6cc1.O65.c15ccccc1 | [
459.12527715199997,
0.08,
7,
2,
4,
8,
33,
8,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC.CCCC4C.C143COc2ccccc2NCNc2ccccc2OC1.c13ccccc1 | [
446.29332845600004,
0.3793103448275862,
4,
2,
4,
4,
33,
4,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
Cc1ccc(S9(=O)=O)cc1[N+](=O)[O-].N95.c15ccc4cc1.C64=O.N68.C87.[C@H]17CCCO1 | [
419.115106392,
0.3157894736842105,
9,
2,
3,
10,
29,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCC(CCO)N=C(O)c1ccc4cc1Cl.O34.C3C2.O2C | [
315.12373586399997,
0.5333333333333333,
5,
2,
1,
6,
21,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
OC(C4=NC5.N43.c13ccccc1Cl.c15cccc(C(O)=NC2CC2)c1 | [
357.12440456,
0.2631578947368421,
5,
3,
3,
6,
25,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
C=CC2=O.N2(C)C.CCCCC=1.C=1(C)C(=O)O | [
241.167793596,
0.5384615384615384,
4,
1,
0,
4,
17,
5,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO4.c14cccc3c1.[C@]163CCCCC1=O.C6C5.N5(C)C | [
275.18852904,
0.5882352941176471,
3,
0,
2,
3,
20,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
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