datamol-io/safe-gpt · Datasets at Hugging Face

input stringlengths 7 3.57k	mc_labels sequence
c1cc9ccc1%10.c1%10ccn2cnc7c2c1.C17C[NH2+]C1.C89=O.N86.C16CC1	[ 333.17098771209004, 0.3, 5, 3, 5, 5, 25, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]
c1cc9ccc1%10.c1%10ccc2c7ncn2c1.C17C[NH2+]C1.C89=O.N86.C16CC1	[ 333.17098771209004, 0.3, 5, 3, 5, 5, 25, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]
c1cc7c8c9c1.C7(=O)[O-].c18ccc5cc1.C65=O.N64.C14CC1.C9(=O)[O-]	[ 323.08046967582, 0.16666666666666666, 6, 1, 3, 6, 24, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
c1cc9ccc1%10.c1%10ccc2c7nnn2c1.[C@@H]17CCC[NH2+]1.C89=O.N86.C16CC1	[ 348.18188674409, 0.35, 6, 3, 5, 6, 26, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]
c1cc9ccc1%10.c1%10ccc2c7nnn2c1.[C@H]17CCC[NH2+]1.C89=O.N86.C16CC1	[ 348.18188674409, 0.35, 6, 3, 5, 6, 26, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]
c1cc5ccc16.c16ccc2c(c1)CS(=O)(=O)N2.C85=O.N87.C17CC1	[ 328.088163372, 0.23529411764705882, 5, 2, 4, 6, 23, 3, 0, 1, 1, 2, 2, 0, 2, 1, 0, 1 ]
Cc1cc9cnc15.N15CCOCC1.c19ccc6cc1.C76=O.N78.C18CC1	[ 337.17902697600005, 0.4, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CC7.O67.C6%10=O.c1%10cc8cnc1F.c18ccc9cc1.C49=O.N45.C15CC1	[ 328.12232062400005, 0.2777777777777778, 5, 1, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc8ccc19.c19ccc(=O)n6c1.c16ccncc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc8ccc19.c19cnn6c(=O)c1.c16ccc(F)cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1ccnc%10c1.C6%10.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc5ccc16.c16ccc2c(c1)CS(=O)(=O)C2.C85=O.N87.C17CC1	[ 327.09291440400006, 0.2777777777777778, 4, 1, 4, 5, 23, 3, 0, 1, 1, 2, 2, 0, 2, 1, 0, 1 ]
c1ccc(F)c6c1.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 349.122654972, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc6cc(F)c1.n16cc9ncc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc%10ccc19.c19cnc5cn1.O58.C18CCOCC1.C7%10=O.N76.C16CC1	[ 339.158291532, 0.42105263157894735, 6, 1, 4, 6, 25, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
c1ccnc%10c1.C6%10.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1ccc%10cc1.C6%10.n16cc9ncc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc8ccc19.c19ccnn6c1=O.c16ccc(F)cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cncc%10c1.C6%10.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc%10ccc19.c19cnc5nc1.O58.C18CCOCC1.C7%10=O.N76.C16CC1	[ 339.158291532, 0.42105263157894735, 6, 1, 4, 6, 25, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
c1cc8c(=O)n5c1.C5C(F)(F)F.c18ccc7cc1.C67=O.N64.C14CC1	[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1ccc%10cc1.C6%10.n16nc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cncc6c1.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc6cc(F)c1.n16ncc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc8ccc19.c19cn6c(=O)cn1.c16ccc(F)cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1ccnc6c1.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc9c(=O)n6c1.C6%10.c1%10ccncc1.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
Cc1nc6ccc19.c16cnn8c1.C18C[NH2+]C1.c19ccc5cc1.C75=O.O7C	[ 349.16590233208996, 0.25, 6, 2, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
Cc1nc6c2c3c(sc2n1)CCCC3.c16cnn7c1.C17C[NH2+]C1	[ 326.14339306009003, 0.47058823529411764, 5, 2, 5, 6, 23, 2, 0, 1, 1, 2, 0, 3, 3, 0, 1, 1 ]
c1ccc6cc1.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc6cc(F)c1.n16nc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1ccc6cc1.n16ncc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc8ccc19.c19ccc(=O)n6c1.C6%10.c1%10ccncc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1ccc8cc1.C8(=O)n1ccc2ccc6nc21.c16cnn7c1.C17C[NH2+]C1	[ 344.15058661609004, 0.15, 6, 2, 5, 6, 26, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
c1cncc6c1.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc8ccc19.c19ccc(=O)n6n1.c16ccc(F)cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1ccnc6c1.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc6cc(F)c1.n16cc9cnc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc7ccc18.c18ccn5c(=O)c1.C5C(F)(F)F.C67=O.N64.C14CC1	[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc7c(F)cc1F.O87.c18ccc6nn1.c16cnn5c1.C15C[NH2+]C1	[ 330.11609292809004, 0.1875, 6, 2, 4, 8, 24, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1ccc6cc1.n16cc9ncc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cncc%10c1.C6%10.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cncc6c1.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CC9C.c19ncc7c5n1.C65=O.O6C.c17ccc%10cc1.C4%10=O.N48.C18CC1	[ 339.158291532, 0.3684210526315789, 6, 1, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc6cc(F)c1.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cncc%10c1.C6%10.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc8ccc19.c19cnc(=O)n6c1.c16ccc(F)cc1.C78=O.N75.C15CC1	[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
c1cc7ccc18.c18ccc(=O)n5c1.C5C(F)(F)F.C67=O.N64.C14CC1	[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc9ccc18.c18cnc7cn1.O47.C4C(F)(F)F.C69=O.N65.C15CC1	[ 337.10381134799997, 0.3125, 5, 1, 3, 8, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1ccnc%10c1.C6%10.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO8.c18ccc6cc1.C76.O75.c15cccc9n1.c19cnn%10c1.C1%10C[NH2+]C1	[ 337.16590233209, 0.2631578947368421, 6, 2, 4, 6, 25, 6, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CC8.c18nc6c2c3c(sc2n1)CCC3.c16cnn7c1.C17C[NH2+]C1	[ 326.14339306009003, 0.47058823529411764, 5, 2, 5, 6, 23, 3, 0, 1, 1, 2, 0, 3, 3, 0, 1, 1 ]
c1ccc2nc8c6nc2c1.N18CCCCC1.c16cnn7c1.C17C[NH2+]C1	[ 335.19787115609, 0.42105263157894735, 6, 2, 5, 6, 25, 3, 0, 0, 2, 2, 1, 2, 3, 0, 2, 2 ]
c1ccc2nc7nc6c2c1.c17ccccn1.c16cnn8c1.C18C[NH2+]C1	[ 329.15092096409, 0.15789473684210525, 6, 2, 5, 6, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
c1cc9c(=O)n6c1.c16ccncc1.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1ccc6cc1.n16nc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
Cc1cc8cnc17.C7(=O)N(C)OC.c18ccc5cc1.C65=O.N64.C14CC1	[ 339.158291532, 0.3157894736842105, 6, 1, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc8ccc19.c19ccn6c(=O)c1.C6%10.c1%10ccncc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1ccnc6c1.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1cc8ccc19.c19ccn6c(=O)c1.C16CCOCC1.C78=O.N75.C15CC1	[ 338.163042564, 0.4, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
c1cc8ccc19.c19ccn6c(=O)c1.c16ccncc1.C78=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
c1ccc%10cc1.C6%10.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1	[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
CC(C)S(=O)(=O)c1ccc5nc1.c15ccc4cc1.C74=O.N76.C16CC1	[ 344.1194635, 0.3333333333333333, 5, 1, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc%10ccc19.c19cncc6c1.C76=O.N17CCCC1.C5%10=O.N58.C18CC1	[ 335.16337691200005, 0.35, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
C[NH+]5C.C5CC4.O47.c17ccc8cn1.c18ccc9cc1.C69=O.N6%10.C1%10CC1	[ 340.20195349209, 0.4, 5, 2, 3, 5, 25, 8, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1ccc9c%10c1.C5%10.N15CC[C@@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1	[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
CO7.C75=O.c15cc6nc9c1.c19cnn8c1.C18C[NH2+]C1.c16ccccc1	[ 335.15025226809, 0.21052631578947367, 6, 2, 4, 6, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1ccc8cc1.C98.[NH+]19CCc2c(ccnc27C1.c17cnn6c1.C16C[NH2+]C1	[ 347.20989864018003, 0.3333333333333333, 5, 3, 5, 5, 26, 4, 0, 0, 2, 2, 1, 2, 3, 0, 1, 1 ]
CC1CCN8CC1.c18nc2ccccc2nc16.c16cnn7c1.C17C[NH2+]C1	[ 349.21352122009006, 0.45, 6, 2, 5, 6, 26, 3, 0, 0, 2, 2, 1, 2, 3, 0, 2, 2 ]
Cc1ccc5cc1.N75.C78=O.c18ccc9nc1.c19cnn6c1.C16C[NH2+]C1	[ 334.16623668009004, 0.21052631578947367, 6, 3, 4, 6, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1ccc2nc6nc7c2c1.c16cccnc1.c17cnn8c1.C18C[NH2+]C1	[ 329.15092096409, 0.15789473684210525, 6, 2, 5, 6, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
CO7.C75=O.c15cc9cnc16.c16cnn8c1.C18C[NH2+]C1.c19ccccc1	[ 335.15025226809, 0.21052631578947367, 6, 2, 4, 6, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1ccc9c%10c1.C5%10.N15CC[C@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1	[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
CO7.c17cc9ccc18.c18ccc%10cc1.C4%10=O.N45.C15CC1.C9C6=O.O6C	[ 339.147058152, 0.3, 5, 1, 3, 5, 25, 6, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
c1cc%10cc9c1.c19ccc6cc1.C76=O.N78.C18CC1.C5%10.N15CC[C@H]([NH3+])C1	[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
c1cc%10cc9c1.c19ccc6cc1.C76=O.N78.C18CC1.C5%10.N15CC[C@@H]([NH3+])C1	[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
c1cc9ccc1%10.C5%10.N15CC[C@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1	[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
c1cc9ccc1%10.C5%10.N15CC[C@@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1	[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
Cn1cc5cc8c1=O.c18ccc7cc1.C67=O.N64.C14CC1.C5(F)(F)F	[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 3, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc7cc(N)c1.c17cc2nc6ccc2[nH]1.c16cnn8c1.C18C[NH2+]C1	[ 331.16657102809, 0.15789473684210525, 6, 5, 5, 6, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
c1cnccc15.c15nc8cc6n1.C8(F)(F)F.c16cnn7c1.C17C[NH2+]C1	[ 347.12265552809004, 0.25, 6, 2, 4, 9, 25, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CS(=O)(=O)O4.c14ccc8cc1.c18ccc5cc1.C65=O.N67.C17CC1	[ 331.08782902400003, 0.23529411764705882, 5, 1, 3, 6, 23, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
CS(=O)(=O)C5.c15cccc8c1.c18ccc7cc1.C67=O.N64.C14CC1	[ 329.10856446800005, 0.2777777777777778, 4, 1, 3, 5, 23, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
c1cncc5c1.c15nc8cc6n1.C8(F)(F)F.c16cnn7c1.C17C[NH2+]C1	[ 347.12265552809004, 0.25, 6, 2, 4, 9, 25, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
C[Si](C)(C)c1ccc6nc14.c14cnn5c1.C15C[NH2+]C1.C6(F)(F)F	[ 341.14038425008994, 0.4666666666666667, 4, 2, 3, 8, 23, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc2c5ncnc2cc17.O7C(F)(F)F.c15cnn6c1.C16C[NH2+]C1	[ 336.10667111609007, 0.26666666666666666, 6, 2, 4, 9, 24, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CS6.c16ccc5cc1.O75.c17cc9ncn1.c19cnn8c1.C18C[NH2+]C1	[ 340.12265761609, 0.23529411764705882, 6, 2, 4, 7, 24, 5, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
Cc1nc6ccc19.c16cnn8c1.C18C[NH2+]C1.c19cccc5c1.C75=O.O7C	[ 349.16590233208996, 0.25, 6, 2, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc%10ccc19.c19ccc6nc1.C76=O.N17CCCC1.C5%10=O.N58.C18CC1	[ 335.16337691200005, 0.35, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CO4.c14cc(S(C)(=O)=O)ccc18.c18ccc5cc1.C65=O.N67.C17CC1	[ 345.103479088, 0.2777777777777778, 5, 1, 3, 6, 24, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
CO6.C6(=O)C7.O75.c15ccc8cc1.c18ccc9cc1.C49=O.N4%10.C1%10CC1	[ 325.13140808800006, 0.2631578947368421, 5, 1, 3, 5, 24, 6, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
Cc1ccc7cc1.c17nc2c6ncnc2o1.c16cnn8c1.C18C[NH2+]C1	[ 333.14583558409004, 0.2222222222222222, 7, 2, 5, 7, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
Cn1cc2ccc6cc2n1.c16nc7cc2[nH]cnc12.C17CC[NH2+]CC1	[ 333.18222109209006, 0.3157894736842105, 6, 3, 5, 6, 25, 2, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
c1cc6ccc19.c19ccc2cc8cnc2c1.C8(N)=O.C76=O.N75.C15CC1	[ 331.13207678400005, 0.15, 5, 3, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]
CS(=O)(=O)C5.c15ccccc18.c18ccc7cc1.C67=O.N64.C14CC1	[ 329.10856446800005, 0.2777777777777778, 4, 1, 3, 5, 23, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
c1cc6cc9c1.C16CC(=O)NC(=O)C1.c19ccc8cc1.C78=O.N75.C15CC1	[ 348.1473925, 0.2857142857142857, 5, 2, 4, 5, 26, 4, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]
c1cc8cc5c1.O8C(F)F.c15ccc6nn1.c16cnn7c1.C17C[NH2+]C1	[ 344.13174299209004, 0.23529411764705882, 6, 2, 4, 8, 25, 5, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CS4(=O)=O.N47.c17ccc(F)c8c1.c18ccc9cc1.C69=O.N65.C15CC1	[ 348.094391624, 0.23529411764705882, 5, 2, 3, 7, 24, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
c1ccnc7c1.c17nc6c2ccsc2n1.c16cnn8c1.C18C[NH2+]C1	[ 335.10734190009003, 0.17647058823529413, 6, 2, 5, 7, 24, 3, 0, 0, 1, 1, 0, 4, 4, 0, 1, 1 ]
CO7.c17ccc8cc19.C9C6=O.O6C.c18ccc%10cc1.C4%10=O.N45.C15CC1	[ 339.14705815200006, 0.3, 5, 1, 3, 5, 25, 6, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

c1cc9ccc1%10.c1%10ccn2cnc7c2c1.C17C[NH2+]C1.C89=O.N86.C16CC1

[ 333.17098771209004, 0.3, 5, 3, 5, 5, 25, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]

c1cc9ccc1%10.c1%10ccc2c7ncn2c1.C17C[NH2+]C1.C89=O.N86.C16CC1

[ 333.17098771209004, 0.3, 5, 3, 5, 5, 25, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]

c1cc7c8c9c1.C7(=O)[O-].c18ccc5cc1.C65=O.N64.C14CC1.C9(=O)[O-]

[ 323.08046967582, 0.16666666666666666, 6, 1, 3, 6, 24, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

c1cc9ccc1%10.c1%10ccc2c7nnn2c1.[C@@H]17CCC[NH2+]1.C89=O.N86.C16CC1

[ 348.18188674409, 0.35, 6, 3, 5, 6, 26, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]

c1cc9ccc1%10.c1%10ccc2c7nnn2c1.[C@H]17CCC[NH2+]1.C89=O.N86.C16CC1

[ 348.18188674409, 0.35, 6, 3, 5, 6, 26, 4, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]

c1cc5ccc16.c16ccc2c(c1)CS(=O)(=O)N2.C85=O.N87.C17CC1

[ 328.088163372, 0.23529411764705882, 5, 2, 4, 6, 23, 3, 0, 1, 1, 2, 2, 0, 2, 1, 0, 1 ]

Cc1cc9cnc15.N15CCOCC1.c19ccc6cc1.C76=O.N78.C18CC1

[ 337.17902697600005, 0.4, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]

CC7.O67.C6%10=O.c1%10cc8cnc1F.c18ccc9cc1.C49=O.N45.C15CC1

[ 328.12232062400005, 0.2777777777777778, 5, 1, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc8ccc19.c19ccc(=O)n6c1.c16ccncc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc8ccc19.c19cnn6c(=O)c1.c16ccc(F)cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1ccnc%10c1.C6%10.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc5ccc16.c16ccc2c(c1)CS(=O)(=O)C2.C85=O.N87.C17CC1

[ 327.09291440400006, 0.2777777777777778, 4, 1, 4, 5, 23, 3, 0, 1, 1, 2, 2, 0, 2, 1, 0, 1 ]

c1ccc(F)c6c1.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 349.122654972, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc6cc(F)c1.n16cc9ncc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc%10ccc19.c19cnc5cn1.O58.C18CCOCC1.C7%10=O.N76.C16CC1

[ 339.158291532, 0.42105263157894735, 6, 1, 4, 6, 25, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]

c1ccnc%10c1.C6%10.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1ccc%10cc1.C6%10.n16cc9ncc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc8ccc19.c19ccnn6c1=O.c16ccc(F)cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cncc%10c1.C6%10.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc%10ccc19.c19cnc5nc1.O58.C18CCOCC1.C7%10=O.N76.C16CC1

[ 339.158291532, 0.42105263157894735, 6, 1, 4, 6, 25, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]

c1cc8c(=O)n5c1.C5C(F)(F)F.c18ccc7cc1.C67=O.N64.C14CC1

[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1ccc%10cc1.C6%10.n16nc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cncc6c1.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc6cc(F)c1.n16ncc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc8ccc19.c19cn6c(=O)cn1.c16ccc(F)cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1ccnc6c1.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc9c(=O)n6c1.C6%10.c1%10ccncc1.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

Cc1nc6ccc19.c16cnn8c1.C18C[NH2+]C1.c19ccc5cc1.C75=O.O7C

[ 349.16590233208996, 0.25, 6, 2, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

Cc1nc6c2c3c(sc2n1)CCCC3.c16cnn7c1.C17C[NH2+]C1

[ 326.14339306009003, 0.47058823529411764, 5, 2, 5, 6, 23, 2, 0, 1, 1, 2, 0, 3, 3, 0, 1, 1 ]

c1ccc6cc1.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc6cc(F)c1.n16nc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1ccc6cc1.n16ncc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc8ccc19.c19ccc(=O)n6c1.C6%10.c1%10ccncc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1ccc8cc1.C8(=O)n1ccc2ccc6nc21.c16cnn7c1.C17C[NH2+]C1

[ 344.15058661609004, 0.15, 6, 2, 5, 6, 26, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]

c1cncc6c1.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc8ccc19.c19ccc(=O)n6n1.c16ccc(F)cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1ccnc6c1.n16cc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc6cc(F)c1.n16cc9cnc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc7ccc18.c18ccn5c(=O)c1.C5C(F)(F)F.C67=O.N64.C14CC1

[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc7c(F)cc1F.O87.c18ccc6nn1.c16cnn5c1.C15C[NH2+]C1

[ 330.11609292809004, 0.1875, 6, 2, 4, 8, 24, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

c1ccc6cc1.n16cc9ncc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cncc%10c1.C6%10.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cncc6c1.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

CC9C.c19ncc7c5n1.C65=O.O6C.c17ccc%10cc1.C4%10=O.N48.C18CC1

[ 339.158291532, 0.3684210526315789, 6, 1, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc6cc(F)c1.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cncc%10c1.C6%10.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc8ccc19.c19cnc(=O)n6c1.c16ccc(F)cc1.C78=O.N75.C15CC1

[ 349.12265497199996, 0.15, 5, 1, 4, 6, 26, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

c1cc7ccc18.c18ccc(=O)n5c1.C5C(F)(F)F.C67=O.N64.C14CC1

[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 4, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc9ccc18.c18cnc7cn1.O47.C4C(F)(F)F.C69=O.N65.C15CC1

[ 337.10381134799997, 0.3125, 5, 1, 3, 8, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1ccnc%10c1.C6%10.n16ccc9cc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

CO8.c18ccc6cc1.C76.O75.c15cccc9n1.c19cnn%10c1.C1%10C[NH2+]C1

[ 337.16590233209, 0.2631578947368421, 6, 2, 4, 6, 25, 6, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

CC8.c18nc6c2c3c(sc2n1)CCC3.c16cnn7c1.C17C[NH2+]C1

[ 326.14339306009003, 0.47058823529411764, 5, 2, 5, 6, 23, 3, 0, 1, 1, 2, 0, 3, 3, 0, 1, 1 ]

c1ccc2nc8c6nc2c1.N18CCCCC1.c16cnn7c1.C17C[NH2+]C1

[ 335.19787115609, 0.42105263157894735, 6, 2, 5, 6, 25, 3, 0, 0, 2, 2, 1, 2, 3, 0, 2, 2 ]

c1ccc2nc7nc6c2c1.c17ccccn1.c16cnn8c1.C18C[NH2+]C1

[ 329.15092096409, 0.15789473684210525, 6, 2, 5, 6, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]

c1cc9c(=O)n6c1.c16ccncc1.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1ccc6cc1.n16nc9ccc1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

Cc1cc8cnc17.C7(=O)N(C)OC.c18ccc5cc1.C65=O.N64.C14CC1

[ 339.158291532, 0.3157894736842105, 6, 1, 3, 6, 25, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc8ccc19.c19ccn6c(=O)c1.C6%10.c1%10ccncc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1ccnc6c1.n16cccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1cc8ccc19.c19ccn6c(=O)c1.C16CCOCC1.C78=O.N75.C15CC1

[ 338.163042564, 0.4, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]

c1cc8ccc19.c19ccn6c(=O)c1.c16ccncc1.C78=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 1, 4, 5, 25, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]

c1ccc%10cc1.C6%10.n16nccc9c1=O.c19ccc8cc1.C78=O.N75.C15CC1

[ 345.147726848, 0.19047619047619047, 5, 1, 4, 5, 26, 5, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

CC(C)S(=O)(=O)c1ccc5nc1.c15ccc4cc1.C74=O.N76.C16CC1

[ 344.1194635, 0.3333333333333333, 5, 1, 3, 6, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc%10ccc19.c19cncc6c1.C76=O.N17CCCC1.C5%10=O.N58.C18CC1

[ 335.16337691200005, 0.35, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]

C[NH+]5C.C5CC4.O47.c17ccc8cn1.c18ccc9cc1.C69=O.N6%10.C1%10CC1

[ 340.20195349209, 0.4, 5, 2, 3, 5, 25, 8, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1ccc9c%10c1.C5%10.N15CC[C@@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1

[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

CO7.C75=O.c15cc6nc9c1.c19cnn8c1.C18C[NH2+]C1.c16ccccc1

[ 335.15025226809, 0.21052631578947367, 6, 2, 4, 6, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

c1ccc8cc1.C98.[NH+]19CCc2c(ccnc27C1.c17cnn6c1.C16C[NH2+]C1

[ 347.20989864018003, 0.3333333333333333, 5, 3, 5, 5, 26, 4, 0, 0, 2, 2, 1, 2, 3, 0, 1, 1 ]

CC1CCN8CC1.c18nc2ccccc2nc16.c16cnn7c1.C17C[NH2+]C1

[ 349.21352122009006, 0.45, 6, 2, 5, 6, 26, 3, 0, 0, 2, 2, 1, 2, 3, 0, 2, 2 ]

Cc1ccc5cc1.N75.C78=O.c18ccc9nc1.c19cnn6c1.C16C[NH2+]C1

[ 334.16623668009004, 0.21052631578947367, 6, 3, 4, 6, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

c1ccc2nc6nc7c2c1.c16cccnc1.c17cnn8c1.C18C[NH2+]C1

[ 329.15092096409, 0.15789473684210525, 6, 2, 5, 6, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]

CO7.C75=O.c15cc9cnc16.c16cnn8c1.C18C[NH2+]C1.c19ccccc1

[ 335.15025226809, 0.21052631578947367, 6, 2, 4, 6, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

c1ccc9c%10c1.C5%10.N15CC[C@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1

[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

CO7.c17cc9ccc18.c18ccc%10cc1.C4%10=O.N45.C15CC1.C9C6=O.O6C

[ 339.147058152, 0.3, 5, 1, 3, 5, 25, 6, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

c1cc%10cc9c1.c19ccc6cc1.C76=O.N78.C18CC1.C5%10.N15CC[C@H]([NH3+])C1

[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

c1cc%10cc9c1.c19ccc6cc1.C76=O.N78.C18CC1.C5%10.N15CC[C@@H]([NH3+])C1

[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

c1cc9ccc1%10.C5%10.N15CC[C@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1

[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

c1cc9ccc1%10.C5%10.N15CC[C@@H]([NH3+])C1.c19ccc6cc1.C76=O.N78.C18CC1

[ 336.20703887209, 0.38095238095238093, 4, 4, 4, 4, 25, 5, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

Cn1cc5cc8c1=O.c18ccc7cc1.C67=O.N64.C14CC1.C5(F)(F)F

[ 336.10856238, 0.29411764705882354, 4, 1, 3, 7, 24, 3, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]

c1cc7cc(N)c1.c17cc2nc6ccc2[nH]1.c16cnn8c1.C18C[NH2+]C1

[ 331.16657102809, 0.15789473684210525, 6, 5, 5, 6, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]

c1cnccc15.c15nc8cc6n1.C8(F)(F)F.c16cnn7c1.C17C[NH2+]C1

[ 347.12265552809004, 0.25, 6, 2, 4, 9, 25, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]

CS(=O)(=O)O4.c14ccc8cc1.c18ccc5cc1.C65=O.N67.C17CC1

[ 331.08782902400003, 0.23529411764705882, 5, 1, 3, 6, 23, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

CS(=O)(=O)C5.c15cccc8c1.c18ccc7cc1.C67=O.N64.C14CC1

[ 329.10856446800005, 0.2777777777777778, 4, 1, 3, 5, 23, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

c1cncc5c1.c15nc8cc6n1.C8(F)(F)F.c16cnn7c1.C17C[NH2+]C1

[ 347.12265552809004, 0.25, 6, 2, 4, 9, 25, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]

C[Si](C)(C)c1ccc6nc14.c14cnn5c1.C15C[NH2+]C1.C6(F)(F)F

[ 341.14038425008994, 0.4666666666666667, 4, 2, 3, 8, 23, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]

c1cc2c5ncnc2cc17.O7C(F)(F)F.c15cnn6c1.C16C[NH2+]C1

[ 336.10667111609007, 0.26666666666666666, 6, 2, 4, 9, 24, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

CS6.c16ccc5cc1.O75.c17cc9ncn1.c19cnn8c1.C18C[NH2+]C1

[ 340.12265761609, 0.23529411764705882, 6, 2, 4, 7, 24, 5, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

Cc1nc6ccc19.c16cnn8c1.C18C[NH2+]C1.c19cccc5c1.C75=O.O7C

[ 349.16590233208996, 0.25, 6, 2, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

c1cc%10ccc19.c19ccc6nc1.C76=O.N17CCCC1.C5%10=O.N58.C18CC1

[ 335.16337691200005, 0.35, 5, 1, 4, 5, 25, 4, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]

CO4.c14cc(S(C)(=O)=O)ccc18.c18ccc5cc1.C65=O.N67.C17CC1

[ 345.103479088, 0.2777777777777778, 5, 1, 3, 6, 24, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

CO6.C6(=O)C7.O75.c15ccc8cc1.c18ccc9cc1.C49=O.N4%10.C1%10CC1

[ 325.13140808800006, 0.2631578947368421, 5, 1, 3, 5, 24, 6, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

Cc1ccc7cc1.c17nc2c6ncnc2o1.c16cnn8c1.C18C[NH2+]C1

[ 333.14583558409004, 0.2222222222222222, 7, 2, 5, 7, 25, 3, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]

Cn1cc2ccc6cc2n1.c16nc7cc2[nH]cnc12.C17CC[NH2+]CC1

[ 333.18222109209006, 0.3157894736842105, 6, 3, 5, 6, 25, 2, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]

c1cc6ccc19.c19ccc2cc8cnc2c1.C8(N)=O.C76=O.N75.C15CC1

[ 331.13207678400005, 0.15, 5, 3, 4, 5, 25, 4, 0, 1, 0, 1, 2, 1, 3, 1, 0, 1 ]

CS(=O)(=O)C5.c15ccccc18.c18ccc7cc1.C67=O.N64.C14CC1

[ 329.10856446800005, 0.2777777777777778, 4, 1, 3, 5, 23, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

c1cc6cc9c1.C16CC(=O)NC(=O)C1.c19ccc8cc1.C78=O.N75.C15CC1

[ 348.1473925, 0.2857142857142857, 5, 2, 4, 5, 26, 4, 0, 1, 1, 2, 2, 0, 2, 1, 1, 2 ]

c1cc8cc5c1.O8C(F)F.c15ccc6nn1.c16cnn7c1.C17C[NH2+]C1

[ 344.13174299209004, 0.23529411764705882, 6, 2, 4, 8, 25, 5, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]

CS4(=O)=O.N47.c17ccc(F)c8c1.c18ccc9cc1.C69=O.N65.C15CC1

[ 348.094391624, 0.23529411764705882, 5, 2, 3, 7, 24, 5, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]

c1ccnc7c1.c17nc6c2ccsc2n1.c16cnn8c1.C18C[NH2+]C1

[ 335.10734190009003, 0.17647058823529413, 6, 2, 5, 7, 24, 3, 0, 0, 1, 1, 0, 4, 4, 0, 1, 1 ]

CO7.c17ccc8cc19.C9C6=O.O6C.c18ccc%10cc1.C4%10=O.N45.C15CC1

[ 339.14705815200006, 0.3, 5, 1, 3, 5, 25, 6, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]