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MINI_SAVI

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product_name
stringlengths
43
43
product_hashisy
stringlengths
18
18
product_smiles
stringlengths
16
135
formula
stringlengths
8
21
weight
float64
128
906
rotbonds
int64
1
31
h_donors
int64
0
5
h_acceptors
int64
1
23
complexity
float64
104
1.65k
product_qed_score
float64
0.04
0.94
⌀
hydrogen_bond_center_count
int64
2
23
heavy_atoms
int64
9
62
ring_system_count
int64
0
8
e_nesssr
int64
0
11
e_nsssr
int64
0
10
product_aroring_count
int64
0
8
product_aliring_count
int64
0
10
pains_filter_match_count
int64
0
3
pains_filter_match_name
stringclasses
34 values
transform_id
int64
6.03k
6.04k
r1_hashisy
stringlengths
18
18
r1_smiles
stringlengths
12
68
r2_hashisy
stringlengths
18
18
r2_smiles
stringlengths
6
87
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"85A0706C2DF45C41_4EC755B5C9115A74_6031_UN"
"85A0706C2DF45C41"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C(=C3)Cl)OCCCO4"
"C18H14ClNO5S"
391.8253
5
0
7
498.2019
0.6317
7
26
3
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"9405B39FE38E1B7D"
"OCC1=CC2=C(C(=C1)Cl)OCCCO2"
"099F7B204E962602_2D9319A90583F9DD_6031_DP"
"099F7B204E962602"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)COC3"
"C13H14N2O4S"
294.3246
6
1
7
364.2803
0.7581
7
20
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"F751FF832F1CB8D4"
"CC(C)(C)OC(=O)NCC1(CO)COC1"
"2D5A162B068742F3_CAAB894BE96E0A3E_6031_UN"
"2D5A162B068742F3"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC=C(C3=C(OC)C=CC=C3)O4"
"C19H14N2O5S"
382.39
7
0
8
510.4917
0.5032
8
27
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"10696F61C3F14B37"
"COC1=C(C=CC=C1)C2=CN=C(CO)O2"
"BC1080E3B2F89160_F818B6A59A953554_6031_UN"
"BC1080E3B2F89160"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(CN)N)C=C3"
"C17H17N3O3S"
343.3996
7
2
7
417.8849
0.6453
7
24
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"22DA508FB00A745D"
"NCC(N)C1=CC=C(C=C1)CO"
"D8910C6EDD900932_D051909C172B7218_6031_DP"
"D8910C6EDD900932"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCC[C@H]3CNC4"
"C16H18N2O3S"
318.3898
5
1
6
435.614
0.8271
6
22
3
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"0A9376B63DB43311"
"CC(C)(C)OC(=O)N2C[C@@H]1CCC[C@]1(CO)C2"
"B946ABF3E3D3B955_F663CDE1089ADB6C_6031_UN"
"B946ABF3E3D3B955"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCC=C(C)C)C"
"C18H21NO3S"
331.4288
8
0
5
457.1831
0.4757
5
23
2
2
2
2
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"2CA12BCB22059A65"
"CC(=CCCC(=CCO)C)C"
"F7C0FE4D5CF581D7_9D09657C3708839F_6031_UN"
"F7C0FE4D5CF581D7"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOC)CCC3"
"C16H19NO4S"
321.3904
8
0
6
388.3421
0.6717
6
22
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"47CB83561D97C296"
"COCCC1(CO)CCC1"
"A7E0A30CCDBABBAE_FA2BB1AE8568D9A1_6031_UN"
"A7E0A30CCDBABBAE"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C3=CN=C[N]3C)CN"
"C16H18N4O3S"
346.4032
8
1
7
428.1267
0.6256
7
24
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"20E95784AFF798A8"
"C[N]1C=NC=C1C(CN)CCO"
"9E3B8AC029DAC12E_4AE90D1CF1E7E1E8_6031_UN"
"9E3B8AC029DAC12E"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CN(C3=CC=CC(=C3)C)C(O4)=O"
"C19H16N2O5S"
384.4058
6
0
7
562.2181
0.619
7
27
4
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"902BEB36DB78A0E1"
"CC1=CC(=CC=C1)N2CC(CO)OC2=O"
"6DA12B92D29953F9_F0197B043929CED4_6031_DP"
"6DA12B92D29953F9"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34CCCN[C@H]3CCCC4"
"C18H22N2O3S"
346.4434
5
1
6
463.5448
0.8155
6
24
3
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"2ADB9D2E13B68FDD"
"CC(C)(C)OC(=O)N1CCC[C@@]2(CO)CCCC[C@H]12"
"51DCA578CB9FF06D_AB609C48C67C5B17_6031_UN"
"51DCA578CB9FF06D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3N(C)CCOC3"
"C14H16N2O4S"
308.3514
5
0
7
370.8832
0.7373
7
21
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"71A27A62ECE31A1E"
"CN1[C@@H](COCC1)CO"
"A65A50212DF233A7_13E8A78F6A1E42D8_6031_UN"
"A65A50212DF233A7"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC(=CC=C4)Cl"
"C18H11ClN2O4S"
386.8089
6
0
7
499.8116
0.5152
7
26
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"C92A41A5408103D1"
"OCC1=NOC(=C1)C2=CC(=CC=C2)Cl"
"670672E8B496498A_1E4EEBE20DE2813B_6031_UN"
"670672E8B496498A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(N=C3)C)C"
"C16H14N2O3S"
314.3582
5
0
6
395.5872
0.6832
6
22
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"C48C0DC8277DC032"
"CC1=C(N=CC(=C1)CO)C"
"447E9FB9BA9243CD_5F83268CA2DBAF70_6031_UN"
"447E9FB9BA9243CD"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)F)C4=C(C(=CC=C4)F)F"
"C21H12F3NO3S"
415.3859
6
0
8
571.2894
0.4575
8
29
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"8541C0A68844EE79"
"OCC1=CC(=C(C=C1)F)C2=C(C(=CC=C2)F)F"
"CCCC909662329D8A_E94BD50D52E2D874_6031_UN"
"CCCC909662329D8A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=CC(=C3)C(OC)=O)C=C4"
"C21H15NO5S"
393.4132
7
0
7
572.9992
0.4886
7
28
3
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"33893327787D997D"
"COC(=O)C1=CC2=C(C=C1)C=CC(=C2)CO"
"1EB01C4D60706882_1221491DDA78048C_6031_UN"
"1EB01C4D60706882"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNCC"
"C14H18N2O3S"
294.3678
9
1
6
304.1436
0.692
6
20
2
2
2
2
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"C8E3AF37F0E74585"
"CCNCCCCO"
"C50D0724C9CDB947_9ABAE2E7791CF49A_6031_UN"
"C50D0724C9CDB947"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C(=C3Br)Cl"
"C13H9BrClN3O3S"
402.6494
5
0
6
421.9916
0.6216
6
22
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"407804CD5383B593"
"C[N]1N=C(CO)C(=C1Cl)Br"
"E37B6971656B2B8B_AF2DCE0024F45864_6031_UN"
"E37B6971656B2B8B"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)Cl"
"C21H14ClNO3S"
395.8595
6
0
5
499.8184
0.4676
5
27
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"75EF282A0E6B196D"
"OCC1=CC(=CC=C1)C2=CC=C(C=C2)Cl"
"1814182E6BF56F27_3D039089E4D4B7D6_6031_UN"
"1814182E6BF56F27"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC[S]3(=O)=O"
"C12H11NO5S2"
313.3426
5
0
7
474.7296
0.7442
7
20
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"E7C176A3CE4BF6DF"
"OCC1CC[S]1(=O)=O"
"03F7CA4ADA0EF76D_E5FF57109CBA5AF9_6031_UN"
"03F7CA4ADA0EF76D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(NC3=C(CC)C=CC=C3C)C"
"C20H22N2O3S"
370.4654
8
1
6
464.3372
0.6218
6
26
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"3F3DB13AB6251BF0"
"CCC1=C(C(=CC=C1)C)NC(C)CO"
"8414B52945073B32_8BE24EA78A011AE1_6031_UN"
"8414B52945073B32"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=C(N(CCCCCC)C=CC3=O)C"
"C20H22N2O4S"
386.4648
9
0
7
619.103
0.5831
7
27
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"5120A88DA09E5BE8"
"CCCCCCN1C=CC(=O)C(=C1C)O"
"FCD0FAF074E152EF_9941486129C45310_6031_UN"
"FCD0FAF074E152EF"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC4=C3N=N[N]4C"
"C16H12N4O3S"
340.3558
5
0
7
468.6035
0.5681
7
24
3
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"4383AE4B035B1219"
"C[N]1C2=C(N=N1)C(=CC=C2)CO"
"9B9CCA2BCD4457A0_4136EA3E3BAA013C_6031_UN"
"9B9CCA2BCD4457A0"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(F)(F)CN3C(=O)OCC4=CC=CC=C4"
"C21H18F2N2O5S"
448.4404
8
0
9
649.2596
0.4996
9
31
4
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"9BF40C1411354035"
"OCC1CC(F)(F)CN1C(=O)OCC2=CC=CC=C2"
"1ACADF44CE73C91D_1AEC4E56E4BD7275_6031_UN"
"1ACADF44CE73C91D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(C)N3"
"C13H14N2O3S"
278.3252
5
1
6
341.85
0.8128
6
19
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"C02EA87CCE22337C"
"CC1CC(CO)N1"
"1884FD2F01AFE7F4_47273D749E42DDA2_6031_UN"
"1884FD2F01AFE7F4"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[NH]C4=C3CNCC4"
"C15H14N4O3S"
330.3606
5
2
7
440.9451
0.6947
8
23
3
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"9DE5DB5EB4DD9CAB"
"OCC1=N[NH]C2=C1CNCC2"
"F50EDCF3F53CBDF8_6B044A996DB48BAE_6031_UN"
"F50EDCF3F53CBDF8"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C4=C3CCNC4"
"C16H16N4O3S"
344.3874
5
1
7
468.6035
0.7081
7
24
3
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"B1C6ACB3472BCAA7"
"C[N]1C2=C(C(=N1)CO)CCNC2"
"CEE460B648EC4E71_759CB2B8C448AF6C_6031_UN"
"CEE460B648EC4E71"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[S](=O)(=O)C3=NN=C[NH]3"
"C12H10N4O5S2"
354.3548
7
1
9
526.0343
0.6642
10
23
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"AF5E5492EED7EE65"
"OCC[S](=O)(=O)C1=NN=C[NH]1"
"A0F66439510EA9FF_0605A96C12AF21F1_6031_UN"
"A0F66439510EA9FF"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C45CC3CC(CC(C3)C4)C5"
"C20H24N2O3S"
372.4812
6
1
6
515.8902
0.754
6
26
3
6
5
2
4
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"DCC74F46383060F8"
"NC(CO)C23CC1CC(CC(C1)C2)C3"
"30ECB3CF51DBE0B1_3676A0EC756BE552_6031_UN"
"30ECB3CF51DBE0B1"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(Br)C3"
"C13H12BrNO3S"
342.2067
5
0
5
337.85
0.5433
5
19
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"ECB446C65FF4A45B"
"OCC1CC(Br)C1"
"508D4B1F340906EC_BC0B51506CD67676_6031_UN"
"508D4B1F340906EC"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C]3(N)C[C]4(C3)C[CH2]C4"
"C16H18N2O3S"
318.3898
5
1
6
446.6719
0.8299
6
22
3
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"66C9B77A4649377F"
"N[C]1(C[C]2(C1)C[CH2]C2)CO"
"101FF4932A4867CD_E8AB208E96E838DF_6031_UN"
"101FF4932A4867CD"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(C)(NCCO3)C"
"C15H18N2O4S"
322.3782
5
1
7
407.0037
0.8159
7
22
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"3269C6A4BC7779D6"
"CC1(C(OCCN1)CO)C"
"7E91E7E5A87E9AD1_AEFB343BFBE57F80_6031_UN"
"7E91E7E5A87E9AD1"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(COC)CC3OC3C4"
"C16H17NO5S"
335.374
7
0
7
451.7515
0.4983
7
23
3
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"7439D211D17A3E89"
"COCC2(CO)CC1OC1C2"
"FB06A524F8A1BD71_D362F28AF7F6F6AA_6031_UN"
"FB06A524F8A1BD71"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(C)(C)C)CNCC3"
"C17H22N2O3S"
334.4324
6
1
6
440.0446
0.7949
6
23
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"09A014A0DD69B7A3"
"CC(C)(C)C1(CNCC1)CO"
"ED0164FAE383A602_D95A3A2752A05AD8_6031_UN"
"ED0164FAE383A602"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=N3)C(C)(F)F"
"C16H12F2N2O3S"
350.3392
6
0
8
455.0385
0.6468
8
24
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"0398DC0D783F1BD1"
"CC(F)(F)C1=NC(=CC=C1)CO"
"4D71DA795AB482B7_3E1074C218354B74_6031_UN"
"4D71DA795AB482B7"
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348.4592
6
1
6
440.47
0.7828
6
24
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"E4D292E832AA0A7D"
"CC(C)(C)C1CCC(CO)NC1"
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"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(N)CCC(F)(F)CC3"
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356.3866
6
1
8
456.6035
0.7797
8
24
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"7E2D3075D8C11C6D"
"CC(C)(C)OC(=O)NC1(CCO)CCC(F)(F)CC1"
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"2378FD0F23A39C73"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CN)(CC3)CO4"
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348.416
6
1
7
481.211
0.7764
7
24
3
5
4
2
3
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"709333E28CD5DF67"
"NCC12CCC(CO)(CC1)OC2"
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"55E02BE0FAC8973A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34[C@@H](C(OC3)=O)CCN4"
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334.346
5
1
8
504.2589
0.7892
8
23
3
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"92900445304CBC2F"
"OC[C@@]12[C@@H](C(OC1)=O)CCN2"
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"6E29DAB9D8EDE6A0"
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344.3874
5
1
7
468.6035
0.7081
7
24
3
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"A254C7967A25B01B"
"C[N]1C2=C(C(=N1)CO)CNCC2"
"5BB8627B9C65411F_3E78EB71C237F6EC_6031_UN"
"5BB8627B9C65411F"
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380.3927
6
0
7
511.6185
0.5242
7
27
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"E4BA0D5BE8A8B7E5"
"OCC1=C(C=CC(=C1)C2=CN=CC=C2)F"
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"2CAE74493116B6C1"
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346.4002
5
1
7
546.7086
0.8054
7
24
3
6
5
2
4
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"A956B0C6688CEA36"
"NC12CC(CO)(C1)OC23CCC3"
"9876EEE43F88E773_A8F66D2FE63553EC_6031_UN"
"9876EEE43F88E773"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC4(NC3)CCC4"
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334.3892
5
1
7
445.7962
0.8109
7
23
3
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"72348B05CCAA12E5"
"OCC1OCC2(NC1)CCC2"
"F5D88B6108D2A782_51C21CC80F79A523_6031_DP"
"F5D88B6108D2A782"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(CCN3)C4CC4"
"C16H18N2O3S"
318.3898
6
1
6
418.1951
0.8007
6
22
4
4
4
2
2
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"8B00FAE225E6E42A"
"CC(C)(C)OC(=O)N2CCC(C1CC1)C2CO"
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"78A66BCAD4A45B4B"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(N)(C3)CO4"
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306.3356
5
1
7
440.6899
0.7998
7
21
3
5
4
2
3
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"AB3C128C7AE9CBC4"
"NC12CC(C1)(CO)OC2"
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"DBDB22A8201A8B5E"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C4=NC=C(C)C=C4"
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376.429
6
0
6
505.8184
0.5259
6
27
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"D251C16ADD9FD1C6"
"CC1=CN=C(C=C1)C2=CC(=CC=C2)CO"
"15992285EF3EDF27_C44F39CDC8D088BB_6031_UN"
"15992285EF3EDF27"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[NH]C(=N3)Cl"
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309.7265
5
1
6
362.8392
0.7413
7
20
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"1E8DDFE7E24FC9B2"
"OCC1=C[NH]C(=N1)Cl"
"31D9DA1DA6D526D3_9439007D473B6D37_6031_UN"
"31D9DA1DA6D526D3"
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440.2548
6
1
6
414.7866
0.4396
6
23
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"4EFBE6576DA42C3E"
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297.7557
5
0
5
337.85
0.5511
5
19
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"3F9F1B38AD069D62"
"OCC1CC(Cl)C1"
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358.386
5
1
8
469.3584
0.4416
8
24
3
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"1290995DE75AC6F6"
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"C16H15N3O3S"
329.3728
7
1
7
398.7668
0.676
7
23
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"EFBE75167FA0F713"
"N[C@H](CCO)C1=CN=CC=C1"
"B96F01D7352A336C_C0E9806CA02429CD_6031_UN"
"B96F01D7352A336C"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](OC)CN"
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282.3136
7
1
7
305.454
0.7241
7
19
2
2
2
2
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"1A2B66468ABB68C4"
"CO[C@H](CN)CO"
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"8FFD390F2346F174"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34[C@H](N)C[C@H](CC3)C4"
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318.3898
5
1
6
449.1069
0.8272
6
22
3
5
4
2
3
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"8367638FDB2B653F"
"N[C@H]1[C@]2(CC[C@@H](C1)C2)CO"
"42F0BFDFE796ED2E_8D91297205B8A5CF_6031_UN"
"42F0BFDFE796ED2E"
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323.363
7
0
7
395.394
0.5048
7
22
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"5753CF582F27E4C6"
"COC1(CC(CO)C1)OC"
"8A8FFA8C1996B88C_6E373D93A00142A0_6031_UN"
"8A8FFA8C1996B88C"
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336.3618
7
1
8
463.1482
0.7281
8
23
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"B4F5DBB98A9E03A9"
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"ED85C53DD35EE10F"
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334.3892
6
1
7
478.9966
0.779
7
23
3
5
4
2
3
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"4C1CAA6B44AD499E"
"NCC12CCC(CO)(CO1)C2"
"42D5F1CA9D6CCB0F_6378DB9D78BE4749_6031_UN"
"42D5F1CA9D6CCB0F"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34OC(C)C(C3)(N)C4"
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320.3624
5
1
7
468.4588
0.8107
7
22
3
5
4
2
3
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"B9BA3DB752210640"
"CC1OC2(CO)CC1(N)C2"
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"945C8B78B7275529"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=C(O)C=C3"
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315.343
6
1
6
373.1573
0.7203
6
22
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"C97F6273E072BEE2"
"CC(C)(C)OC1=CC=C(C=C1)CCO"
"2469261A137611B9_24D559109B230BEF_6031_UN"
"2469261A137611B9"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4C[N]3N=CC=C3CNC4"
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344.3874
5
1
7
455.0385
0.7185
7
24
3
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"FE17BF3AB1BC4AE6"
"OCC2C[N]1N=CC=C1CNC2"
"CC203F352D531011_98A19D8B499C29E2_6031_UN"
"CC203F352D531011"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CC=CC3"
"C16H15NO5S"
333.3582
7
0
7
486.8623
0.5028
7
23
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"42637BA1630368EB"
"COC(=O)C1(CO)CC=CC1"
"7CC5B9DD7EA91312_FF034B3F1A90AC66_6031_UN"
"7CC5B9DD7EA91312"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(Br)S3"
"C11H6BrN3O3S2"
372.2107
5
0
8
365.8051
0.6521
8
20
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"25C1AD15300FED6F"
"OCC1=NN=C(Br)S1"
"AB146E19F0BDFE4A_4B562883F24C0E86_6031_UN"
"AB146E19F0BDFE4A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCNCC3)F"
"C14H15FN2O3S"
310.3425
5
1
7
379.2306
0.8255
7
21
3
3
3
2
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"9194CEA9D8D34F8F"
"OCC1(CCNCC1)F"
"0CAA5747FCFB0860_03E06909FDED6F6C_6031_UN"
"0CAA5747FCFB0860"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(COCC3=CC=CC=C3)OCC4=CC=CC=C4"
"C25H23NO5S"
449.5204
12
0
7
552.4504
0.3349
7
32
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"D9228F23D7722E65"
"OCC(COCC1=CC=CC=C1)OCC2=CC=CC=C2"
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"30286392CE8EC1CC"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CS3)C(F)(F)F"
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359.3373
5
0
9
437.9808
0.6633
9
23
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"92F60A9024F07A94"
"OCC1=CC(=CS1)C(F)(F)F"
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"4BF8EB75145A1E25"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=CO3"
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276.2662
5
0
7
330.8512
0.6559
7
19
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"4BAEB9ED63E0F2A6"
"OCC1=CN=CO1"
"CB0FBA99881CD584_4DEBA1B184CFC8FC_6031_UN"
"CB0FBA99881CD584"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=NC=CS3"
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321.3682
7
1
8
361.5532
0.6768
8
21
3
3
3
3
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"9729479BAE5089F5"
"OCCNC1=NC=CS1"
"406D74F2EC4DE376_73DB00617783027F_6031_UN"
"406D74F2EC4DE376"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)C(=O)C"
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294.3246
6
0
6
366.2803
0.715
6
20
2
2
2
2
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"A919E64B5D1C4376"
"CN(CCO)C(=O)C"
"1CEC4E772264ED7D_0A5D7F852BC6CF61_6031_UN"
"1CEC4E772264ED7D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)CC4=CC=CC=C4"
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365.4058
7
0
6
474.9457
0.5155
6
26
4
4
4
4
0
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"D09F99AF01598E68"
"OCC1=N[N](C=C1)CC2=CC=CC=C2"
"C111AC908D0B0DD6_7C830424E7A3B58D_6031_UN"
"C111AC908D0B0DD6"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC=N[N]3C=C4"
"C16H11N3O3S"
325.3412
5
0
6
438.7935
0.6641
6
23
3
4
4
3
1
0
""
6,031
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
"A641E20ECD3CF484"
"OCC2=CC1=CC=N[N]1C=C2"
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13,310,000
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