input
stringlengths
7
3.57k
mc_labels
sequence
CO6.c16ccc5cc17.C7(=O)[O-].c15cncc8n1.[C@@H]18C[NH+]2CCC1CC2
[ 339.158291532, 0.42105263157894735, 6, 1, 5, 6, 25, 4, 0, 0, 3, 3, 1, 1, 2, 0, 3, 3 ]
CO5.c15ccc4cc18.C8(=O)[O-].c14ccc7c9c1.C69=O.O6C.C37=O.O3C
[ 343.08232639990996, 0.16666666666666666, 7, 0, 2, 7, 25, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC3.O53.C57=O.c17c6nnc(C)c1C.c16ccc4c8c1.C8(=O)[O-].O4C
[ 329.11429522391, 0.29411764705882354, 7, 0, 2, 7, 24, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC4.O64.C68=O.c18c[nH+]c2ccc7cn12.c17ccc5c9c1.C9(=O)[O-].O5C
[ 340.1059216119999, 0.16666666666666666, 7, 1, 3, 7, 25, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CN1C(=O)[C@H]2CCCN2c2nc6ncc21.c16ccc2scnc2c1
[ 337.09973110000004, 0.29411764705882354, 6, 0, 5, 7, 24, 1, 0, 0, 2, 2, 1, 2, 3, 0, 1, 1 ]
CO6.C65=O.N15CCc2nnc7cc2C1.c17ccc2scnc2c1
[ 326.08374668799996, 0.25, 6, 0, 4, 7, 23, 1, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
c1cc2scnc2cc15.c15ccc8nn1.C68=O.N67.C17CCOCC1
[ 340.09939675199996, 0.29411764705882354, 6, 1, 4, 7, 24, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CC4.O64.C67=O.c17cnc(S(C)=O)nc15.c15ccc2scnc2c1
[ 347.039833276, 0.2, 6, 0, 3, 8, 23, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC4.O64.C67=O.c17cnc(S(C)=O)nc15.c15ccc2scnc2c1
[ 347.039833276, 0.2, 6, 0, 3, 8, 23, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1cc2scnc2cc17.c17ccc(S6(=O)=O)cn1.N65.C15CC1
[ 331.04491865600005, 0.2, 5, 1, 4, 7, 22, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO6.C65=O.[C@@H]15Cc2cc7cnc2NC1=O.c17ccc2scnc2c1
[ 339.06776227600005, 0.17647058823529413, 6, 1, 4, 7, 24, 2, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
CO6.C65=O.[C@H]15Cc2cc7cnc2NC1=O.c17ccc2scnc2c1
[ 339.06776227600005, 0.17647058823529413, 6, 1, 4, 7, 24, 2, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
CO6.C65=O.c15cc8cc7n1.C47=O.O4C.c18ccc2scnc2c1
[ 328.051777864, 0.125, 6, 0, 3, 7, 23, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1cc4ncc16.c16ccc5c7c1.C7(=O)[O-].O5C.N14CCOCC1
[ 327.13503066791, 0.3333333333333333, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.c16ccc5cc17.C7(=O)[O-].c15ccc2c8nnn2c1.[C@@H]18CCC[NH2+]1
[ 338.137890436, 0.2777777777777778, 7, 2, 4, 7, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO6.c16ccc5cc17.C7(=O)[O-].c15ccc2c8nnn2c1.[C@H]18CCC[NH2+]1
[ 338.137890436, 0.2777777777777778, 7, 2, 4, 7, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO4.c14ccc8cc17.C7(=O)[O-].c18ccc2nc5[nH]c2c1.C65=O.O6C
[ 325.08299509590995, 0.11764705882352941, 7, 1, 3, 7, 24, 4, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CO5.c15ccc4cc18.C8(=O)[O-].c14cc9cc7c1.C69=O.O6C.C37=O.O3C
[ 343.08232639990996, 0.16666666666666666, 7, 0, 2, 7, 25, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CO4.c14ccc8cc17.C7(=O)[O-].c18cnc2[nH]c5cc2c1.C65=O.O6C
[ 325.08299509590995, 0.11764705882352941, 7, 1, 3, 7, 24, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1cc4cnc16.N16CCOCC1.c14ccc5c7c1.C7(=O)[O-].O5C
[ 327.13503066791, 0.3333333333333333, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC4.O64.C68=O.c18cn2ccc7cc2[nH+]1.c17ccc5c9c1.C9(=O)[O-].O5C
[ 340.1059216119999, 0.16666666666666666, 7, 1, 3, 7, 25, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC4.O64.C68=O.c18ncn2c7cccc12.c17ccc5c9c1.C9(=O)[O-].O5C
[ 339.09864515990995, 0.16666666666666666, 7, 0, 3, 7, 25, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC4.O64.C68=O.c18cn2cc7ccc2[nH+]1.c17ccc5c9c1.C9(=O)[O-].O5C
[ 340.1059216119999, 0.16666666666666666, 7, 1, 3, 7, 25, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1cn7cn1.c17ccc8nc16.O6C.c18ccc4c5c1.C5(=O)[O-].O4C
[ 338.1146295719099, 0.16666666666666666, 7, 0, 3, 7, 25, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO5.c15ccc4cc18.C8(=O)[O-].c14cc7ccc19.C69=O.O6C.C37=O.O3C
[ 343.08232639990996, 0.16666666666666666, 7, 0, 2, 7, 25, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
c1cc2scnc2cc17.c17ccc5nc1.C65=O.N16CCOCC1
[ 325.08849772, 0.23529411764705882, 5, 0, 4, 6, 23, 2, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc(S(=O)(=O)C2CNC2)ccc15.c15ccc2scnc2c1
[ 330.049669688, 0.1875, 4, 1, 4, 6, 22, 3, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CO6.C67=O.c17cc8cnc15.C45=O.O4C.c18ccc2scnc2c1
[ 328.051777864, 0.125, 6, 0, 3, 7, 23, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO6.C6(=O)C8.c18ccc9nc1.c19ccc7cc1.C157CC1.C45=O.O4C
[ 325.131408088, 0.3157894736842105, 5, 0, 3, 5, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C68=O.c18ccnc9c1F.c19ccc7cc1.C157CC1.C45=O.O4C
[ 329.106336212, 0.2777777777777778, 5, 0, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19ccc8nn1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.c16ccnc8c1%10.C7%10=O.O7C.c18ccc5cc1.C195CC1.C49=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19nccnc18.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.c16cc%10cnc18.c18ccc5cc1.C195CC1.C79=O.O7C.C4%10=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19cnc8cn1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19cc8nc(C)n1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc2scnc2cc17.c17cncc5c1.C65.N16CCOCC1=O
[ 325.08849772, 0.23529411764705882, 5, 0, 4, 6, 23, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc2scnc2cc17.c17cnc(F)c5c1.C65=O.N16CCOCC1
[ 343.079075908, 0.23529411764705882, 5, 0, 4, 7, 24, 2, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO6.c16cnc8c%10c1.c18ccc5cc1.C195CC1.C79=O.O7C.C4%10=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc5c2c(c1)S(=O)(=O)NC(=O)N2.c15ccc2scnc2c1
[ 331.0085331480001, 0, 6, 2, 4, 8, 22, 1, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
CC6C.O76.C79=O.c19ccc8nn1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO5.c15nccc2c8ncnc12.c18ccc9cc1.C169CC1.C76=O.O7C
[ 335.12699140399997, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO6.c16nc8ccc1%10.c18ccc5cc1.C195CC1.C79=O.O7C.C4%10=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.c16cc8ncc1%10.C7%10=O.O7C.c18ccc5cc1.C195CC1.C49=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C6(=O)C8.c18cccc9n1.c19ccc7cc1.C157CC1.C45=O.O4C
[ 325.131408088, 0.3157894736842105, 5, 0, 3, 5, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C7%10=O.c1%10cnc(C)nc18.c18ccc5cc1.C195CC1.C49=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C68=O.c18cnc9c(F)c1.c19ccc7cc1.C157CC1.C45=O.O4C
[ 329.106336212, 0.2777777777777778, 5, 0, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C7%10=O.c1%10cnc8nc1C.c18ccc5cc1.C195CC1.C49=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19cc8ncn1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C68=O.c18cc9ncc1F.c19ccc7cc1.C157CC1.C45=O.O4C
[ 329.106336212, 0.2777777777777778, 5, 0, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CN(OC)C5=O.c15ccc7nc1.c17ccc8cc1.C148CC1.C64=O.O6C
[ 340.14230711999994, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19cncc8n1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C79=O.c19cc(C)nc8n1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C65=O.c15ccc8c7n1.C47=O.O4C.c18ccc2scnc2c1
[ 328.051777864, 0.125, 6, 0, 3, 7, 23, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1nccn16.c16cncc8n1.c18ccc9cc1.C159CC1.C75=O.O7C
[ 334.14297581599993, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
Cc1cc9nc5n1.N45.C4(C)=O.c19ccc7cc1.C187CC1.C68=O.O6C
[ 325.14264146799997, 0.3333333333333333, 6, 1, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
C[C@]1(CO)CNc2c6cc5cc21.C6(N)=O.c15ccc2scnc2c1
[ 339.10414778399996, 0.2222222222222222, 5, 4, 4, 6, 24, 3, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
C[C@@]1(CO)CNc2c6cc5cc21.C6(N)=O.c15ccc2scnc2c1
[ 339.10414778399996, 0.2222222222222222, 5, 4, 4, 6, 24, 3, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
CC6C.N69.c19nc8ncc14.c18ccc5cc1.C1%105CC1.C7%10=O.O7C.O4C
[ 341.17394159599996, 0.42105263157894735, 6, 1, 3, 6, 25, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6C.N69.c19nc8ncc14.c18ccc5cc1.C1%105CC1.C7%10=O.O7C.O4C
[ 341.17394159599996, 0.42105263157894735, 6, 1, 3, 6, 25, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C65=O.C158CC1.c18ccc7cc1.c17ccc4cn1.N4C(N)=S
[ 327.1041477840001, 0.23529411764705882, 5, 3, 3, 6, 23, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO4.C46%10.c1%10nccnc18.c18ccc5cc1.C195CC1.C79=O.O7C.O6C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CN(OC)C5=O.c15ccnc7c1.c17ccc8cc1.C148CC1.C64=O.O6C
[ 340.14230711999994, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C65=O.c15ccc(F)c9n1.c19ccc7cc1.C187CC1.C48=O.O4C
[ 329.106336212, 0.2777777777777778, 5, 0, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C68=O.c18ccc9nc1F.c19ccc7cc1.C157CC1.C45=O.O4C
[ 329.106336212, 0.2777777777777778, 5, 0, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO7.C75=O.C158CC1.c18ccc%10cc1.c1%10ccc9cn1.C69.n16cncn1
[ 334.14297581600005, 0.2631578947368421, 6, 0, 4, 6, 25, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CC6.O76.C79=O.c19ncnc8c1C.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO8.C8%10=O.C1%106CC1.c16ccc9cc1.c19ccc%11cn1.C5%11=O.N57.C17CC1
[ 336.1473925, 0.35, 5, 1, 4, 5, 25, 5, 0, 2, 0, 2, 1, 1, 2, 2, 0, 2 ]
CC6.O76.C7%10=O.c1%10c8ncnc1C.c18ccc5cc1.C195CC1.C49=O.O4C
[ 340.14230711999994, 0.3684210526315789, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC6.O76.C7%10=O.c1%10cncnc18.c18ccc5cc1.C195CC1.C49=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.c16cc9nc8c1.C79=O.O7C.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CCS(=O)(=O)c1ccc7nc1.c17ccc4cc1.C164CC1.C56=O.O5C
[ 345.103479088, 0.3333333333333333, 5, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
Cc1nc9ncc15.c19ccc7cc1.C187CC1.C68=O.O6C.N45.C4(C)=O
[ 325.142641468, 0.3333333333333333, 6, 1, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO7.C76=O.C169CC1.c19ccc8cc1.c18cccc5n1.N15CCOCC1
[ 338.16304256399997, 0.4, 5, 0, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CC4.O46.c16nc8ncc19.c18ccc5cc1.C1%105CC1.C7%10=O.O7C.O9C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
Cc1cn6cn1.c16cc8ncn1.c18ccc9cc1.C159CC1.C75=O.O7C
[ 334.14297581599993, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO7.C75=O.C159CC1.c19ccc8cc1.c18nccc6n1.C16CC[NH2+]CC1
[ 338.18630342809, 0.45, 5, 2, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CO5.c15cnc2c8ncnc2c1.c18ccc9cc1.C169CC1.C76=O.O7C
[ 335.126991404, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
Cc1nccn16.c16ccc8nn1.c18ccc9cc1.C159CC1.C75=O.O7C
[ 334.14297581599993, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CN(OC)C5=O.c15cccnc17.c17ccc8cc1.C148CC1.C64=O.O6C
[ 340.14230711999994, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO5.c15ccc2ncnc8c2n1.c18ccc9cc1.C169CC1.C76=O.O7C
[ 335.12699140399997, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO6.c16cc%10cc8n1.c18ccc5cc1.C195CC1.C79=O.O7C.C4%10=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.c16ccc%10c8n1.c18ccc5cc1.C195CC1.C79=O.O7C.C4%10=O.O4C
[ 341.126322708, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CCC4.N45.c15cc(C)nc9n1.c19ccc7cc1.C187CC1.C68=O.O6C
[ 325.179026976, 0.42105263157894735, 5, 1, 3, 5, 24, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CCC4.N45.c15cc(C)nc9n1.c19ccc7cc1.C187CC1.C68=O.O6C
[ 325.179026976, 0.42105263157894735, 5, 1, 3, 5, 24, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C68=O.c18cc(F)cnc19.c19ccc7cc1.C157CC1.C45=O.O4C
[ 329.106336212, 0.2777777777777778, 5, 0, 3, 6, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CCC4.N45.c15nc9ncc1C.c19ccc7cc1.C187CC1.C68=O.O6C
[ 325.179026976, 0.42105263157894735, 5, 1, 3, 5, 24, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CCC4.N45.c15nc9ncc1C.c19ccc7cc1.C187CC1.C68=O.O6C
[ 325.179026976, 0.42105263157894735, 5, 1, 3, 5, 24, 6, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
Cc1cnc9nc17.N57.C5%11.C1%11CC1.c19ccc6cc1.C1%106CC1.C8%10=O.O8C
[ 337.179026976, 0.45, 5, 1, 4, 5, 25, 6, 0, 2, 0, 2, 1, 1, 2, 2, 0, 2 ]
Cc1cnc9nc17.N57.C5%11.C1%11CC1.c19ccc6cc1.C1%106CC1.C8%10=O.O8C
[ 337.179026976, 0.45, 5, 1, 4, 5, 25, 6, 0, 2, 0, 2, 1, 1, 2, 2, 0, 2 ]
CN(OC)C5=O.c15cncc8c1.c18ccc7cc1.C147CC1.C64=O.O6C
[ 340.14230711999994, 0.3157894736842105, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C64=O.C147CC1.c17ccc5cc1.c15ccccc1S(=O)(=O)[O-]
[ 331.0645681599099, 0.23529411764705882, 5, 0, 3, 6, 23, 4, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
Cn1ccc2c5nc8nc21.O5C.c18ccc9cc1.C169CC1.C76=O.O7C
[ 337.14264146799997, 0.3157894736842105, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CC6.O76.C79=O.c19nccc8n1.c18ccc5cc1.C1%105CC1.C4%10=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC8C.c18nc4nc9n1.N4(C)C.c19ccc7cc1.C157CC1.C65=O.O6C
[ 340.18992600799993, 0.47368421052631576, 6, 0, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO6.C67=O.c17ccnc5c18.c18ccc2scnc2c1.C45=O.O4C
[ 328.051777864, 0.125, 6, 0, 3, 7, 23, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CN6.c16cnc8cc1%10.C7%10=O.O7C.c18ccc5cc1.C195CC1.C49=O.O4C
[ 340.14230711999994, 0.3157894736842105, 6, 1, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CO7.C76=O.C169CC1.c19ccc8cc1.c18ccc5cn1.N15CCOCC1
[ 338.16304256399997, 0.4, 5, 0, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
Cc1cn6cn1.c16ccc8nn1.c18ccc9cc1.C159CC1.C75=O.O7C
[ 334.14297581599993, 0.2631578947368421, 6, 0, 4, 6, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CC6.O76.C7%10=O.c1%10cnc8nc1.c18ccc5cc1.C195CC1.C49=O.O4C
[ 326.12665705599994, 0.3333333333333333, 6, 0, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]