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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"8AD250758F2F0226_FCED76909926CAF6_6031_UN"
|
"8AD250758F2F0226"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(=O)CO3"
|
"C13H11NO5S"
| 293.2936 | 5 | 0 | 7 | 390.9578 | 0.7237 | 7 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"262F90BAB3B98BFF"
|
"OCC1CC(=O)CO1"
|
"23A8B90BC973B884_7BE2CC310E63F3A4_6031_UN"
|
"23A8B90BC973B884"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(N)(C3)C5(O4)COC5"
|
"C16H16N2O5S"
| 348.3728 | 5 | 1 | 8 | 548.5859 | 0.7693 | 8 | 24 | 3 | 6 | 5 | 2 | 4 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A1202A1B24FCB2AD"
|
"NC12CC(CO)(C1)OC23COC3"
|
"343C260E455269D5_89433D12D5F0495B_6031_UN"
|
"343C260E455269D5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(OC(C)C)C=C3"
|
"C16H15N3O4S"
| 345.3722 | 7 | 0 | 8 | 426.1267 | 0.6223 | 8 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5381DB38FF6F0852"
|
"CC(C)OC1=NN=C(C=C1)CO"
|
"797AC5786C05903A_5BE09EDF22DEE37C_6031_UN"
|
"797AC5786C05903A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(N)CCNCC3"
|
"C15H19N3O3S"
| 321.3934 | 6 | 2 | 7 | 390.229 | 0.752 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"812278F50841A275"
|
"NC1(CCNCC1)CCO"
|
"64312156F935B5B9_67A7ADCFB5C643A5_6031_UN"
|
"64312156F935B5B9"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCC"
|
"C12H13NO4S"
| 267.299 | 7 | 0 | 6 | 276.803 | 0.6841 | 6 | 18 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"BD654BE59F5902AC"
|
"CCOCCO"
|
"E0614E3CDF7A7289_EB93B07D31157992_6031_UN"
|
"E0614E3CDF7A7289"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC"
|
"C11H11NO4S"
| 253.2722 | 6 | 0 | 6 | 263.856 | 0.6948 | 6 | 17 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"315156571B8A389B"
|
"COCCO"
|
"EF88BA2CE29848E8_CD0BEC1F3881562E_6031_UN"
|
"EF88BA2CE29848E8"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)OCC4CC4"
|
"C19H17NO4S"
| 355.4076 | 8 | 0 | 6 | 458.705 | 0.5862 | 6 | 25 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"17C90A35121E1727"
|
"OCC1=CC(=CC=C1)OCC2CC2"
|
"D82FA961CAF5D039_94254B6FDEC5B6DF_6031_UN"
|
"D82FA961CAF5D039"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CC(=C)Br"
|
"C15H16BrNO3S"
| 370.2603 | 7 | 0 | 5 | 402.38 | 0.6732 | 5 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"4EE7AD45F45AF7D6"
|
"CC(C)(CO)CC(=C)Br"
|
"9F43700D1959E4CD_13A4484D4470341A_6031_UN"
|
"9F43700D1959E4CD"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H](N)C3CC3"
|
"C14H16N2O3S"
| 292.352 | 7 | 1 | 6 | 351.3107 | 0.7595 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C966AE676EEF7513"
|
"N[C@H](CCO)C1CC1"
|
"E2B09EE915658FE9_241D8369B7EDEA72_6031_UN"
|
"E2B09EE915658FE9"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCC(O3)C(F)(F)F"
|
"C14H13F3N2O4S"
| 362.3229 | 5 | 1 | 10 | 454.2257 | 0.7969 | 10 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FEDF65439D72AB7B"
|
"OCC1CNCC(O1)C(F)(F)F"
|
"D9AA9E9B8DDE2F6E_2E9518EAAFC2C41E_6031_UN"
|
"D9AA9E9B8DDE2F6E"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)C3CC3"
|
"C13H11F2NO3S"
| 299.2916 | 6 | 0 | 7 | 378.6278 | 0.7374 | 7 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F457FEC0855D8517"
|
"OCC(F)(F)C1CC1"
|
"11009C218F019BC9_6E5611D4871AD5D1_6031_UN"
|
"11009C218F019BC9"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=C3)CBr"
|
"C15H11BrN2O3S"
| 379.2275 | 6 | 0 | 6 | 387.7991 | 0.4506 | 6 | 22 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B494F7FEAD8594D8"
|
"OCC1=NC(=CC=C1)CBr"
|
"D687D8BC17D554E5_B6AF74AEF30CDB9E_6031_UN"
|
"D687D8BC17D554E5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C4C(=CC=C3)NCCO4"
|
"C17H14N2O4S"
| 342.3686 | 5 | 1 | 7 | 452.3065 | 0.7331 | 7 | 24 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6C6D9284D9939A97"
|
"OCC1=C2C(=CC=C1)NCCO2"
|
"55603CECBCE480BC_63D893DCE9145E40_6031_UN"
|
"55603CECBCE480BC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(F)(F)C3)C4=CC=C(C=C4)Cl"
|
"C19H14ClF2NO3S"
| 409.8343 | 6 | 0 | 7 | 551.0729 | 0.5713 | 7 | 27 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B91A75F6C38B1F49"
|
"OCC1(CC(F)(F)C1)C2=CC=C(C=C2)Cl"
|
"46C7AFF693CB730D_57E7C65DE0680D16_6031_UN"
|
"46C7AFF693CB730D"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)OC3=CC=C(C=C3)Br"
|
"C16H10BrF2NO4S"
| 430.2201 | 7 | 0 | 8 | 465.4157 | 0.5342 | 8 | 25 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8D252077CAF74C1F"
|
"OCC(F)(F)OC1=CC=C(C=C1)Br"
|
"98826354B2F94F17_5A7034C4E38CB863_6031_UN"
|
"98826354B2F94F17"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)OCC[N]4C=CN=C4"
|
"C20H17N3O4S"
| 395.432 | 9 | 0 | 7 | 503.8425 | 0.4462 | 7 | 28 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"80B2D2EEC913F96A"
|
"OCC1=CC=C(C=C1)OCC[N]2C=CN=C2"
|
"67B1653EA04F4E0C_5668F537AD82D118_6031_UN"
|
"67B1653EA04F4E0C"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C4=CC=C(C(C)=O)S4"
|
"C21H15NO4S2"
| 409.4738 | 7 | 0 | 7 | 574.6088 | 0.4806 | 7 | 28 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8CAA131D871D9011"
|
"CC(=O)C1=CC=C(S1)C2=CC(=CC=C2)CO"
|
"C55BD558D36A2E84_1CAC1F270B88ADC6_6031_UN"
|
"C55BD558D36A2E84"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3C(N=C(C)C=C3C)=O"
|
"C16H15N3O4S"
| 345.3722 | 6 | 0 | 6 | 577.6698 | 0.6993 | 6 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C66EF90D2117ECCF"
|
"CC1=NC(N(C(=C1)C)CCO)=O"
|
"DE482380A03C409E_5278CCBA0A5CE05B_6031_UN"
|
"DE482380A03C409E"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)N=N3"
|
"C11H9N5O3S"
| 291.2838 | 5 | 0 | 8 | 360.9503 | 0.6704 | 8 | 20 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"88BA2A9020C3A152"
|
"C[N]1N=NC(=N1)CO"
|
"C353CFBF04A1DA31_4CA12A0D03F816FB_6031_UN"
|
"C353CFBF04A1DA31"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CN(C(=O)O3)C4=CC=CC=C4"
|
"C18H14N2O5S"
| 370.379 | 6 | 0 | 7 | 527.7108 | 0.6308 | 7 | 26 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"9663CC27296757F2"
|
"OCC1CN(C(=O)O1)C2=CC=CC=C2"
|
"88A4B6329B6E6705_FF1C480082C3171B_6031_UN"
|
"88A4B6329B6E6705"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC3)C=C"
|
"C14H13NO3S"
| 275.3216 | 6 | 0 | 5 | 369.7026 | 0.5257 | 5 | 19 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"25DEAE2AA85C5612"
|
"OCC1(CC1)C=C"
|
"1121A54B2570DDB6_2E8C56DC6A8C144A_6031_UN"
|
"1121A54B2570DDB6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3NC[C@H](C3)Cl"
|
"C13H13ClN2O3S"
| 312.7703 | 5 | 1 | 6 | 360.508 | 0.5948 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F44EB0F640135543"
|
"OC[C@H]1NC[C@H](C1)Cl"
|
"5F2FB3D68064D9B6_F5764C3538CCB0A6_6031_UN"
|
"5F2FB3D68064D9B6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCCCO3)C(F)(F)F"
|
"C15H14F3NO4S"
| 361.3351 | 5 | 0 | 9 | 464.4903 | 0.7363 | 9 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2FB4AA1F1253F1AF"
|
"OCC1(CCCCO1)C(F)(F)F"
|
"C3E585621D38EE82_999E1B574E09A3DD_6031_DP"
|
"C3E585621D38EE82"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC34CCNCC4)CN"
|
"C17H21N3O3S"
| 347.4312 | 6 | 2 | 7 | 485.7012 | 0.7425 | 7 | 24 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"435CFD7D6496E2D4"
|
"CC(C)(C)OC(=O)N2CCC1(CC1(CN)CO)CC2"
|
"E7FCDD804C7578CA_13B2A2AD61431E65_6031_UN"
|
"E7FCDD804C7578CA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCN4C=C(CC3=CC=CC=C3)C(=O)NC4=O"
|
"C22H19N3O6S"
| 453.4686 | 10 | 1 | 8 | 726.4547 | 0.4841 | 9 | 32 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C97044874BDC5F6C"
|
"OCCOCN2C=C(CC1=CC=CC=C1)C(=O)NC2=O"
|
"ED81A46D6CB7C013_E8A68FCE2683AC1B_6031_UN"
|
"ED81A46D6CB7C013"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CN)C3=CC=C(C=C3)C(F)(F)F"
|
"C19H17F3N2O3S"
| 410.4101 | 8 | 1 | 9 | 515.1425 | 0.5879 | 9 | 28 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"326469E40C1CED12"
|
"NCC(CCO)C1=CC=C(C=C1)C(F)(F)F"
|
"AF07A54962C48A5E_813C7127318C114E_6031_UN"
|
"AF07A54962C48A5E"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCN)CCNCC3"
|
"C16H21N3O3S"
| 335.4202 | 7 | 2 | 7 | 404.0317 | 0.7188 | 7 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5BFE970D1B135047"
|
"NCCC1(CCNCC1)CO"
|
"6A222F619AC375F4_D1595A87AC27F1F5_6031_UN"
|
"6A222F619AC375F4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[S](=O)(=O)C3=CN=N[NH]3"
|
"C12H10N4O5S2"
| 354.3548 | 7 | 1 | 9 | 526.0343 | 0.6359 | 10 | 23 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0B9BBCAD86B8B0FC"
|
"OCC[S](=O)(=O)C1=CN=N[NH]1"
|
"944169FEB53AFCC1_876C8DDA0AD90A1F_6031_UN"
|
"944169FEB53AFCC1"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C4(F)COC4"
|
"C18H14FNO4S"
| 359.3713 | 6 | 0 | 7 | 481.6965 | 0.64 | 7 | 25 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5DAE6BF020464B16"
|
"OCC1=CC=C(C=C1)C2(F)COC2"
|
"2ABFB6552E72D641_B191892843438E58_6031_UN"
|
"2ABFB6552E72D641"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CC3(CC(N)CC[S]3(=O)=O)C4"
|
"C17H20N2O5S2"
| 396.4754 | 5 | 1 | 8 | 644.0289 | 0.7496 | 8 | 26 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6B536F0269DCCF51"
|
"NC1CC2([S](CC1)(=O)=O)CC(C2)CO"
|
"668605DB42E9D280_20ADA25FCBE1E1B4_6031_UN"
|
"668605DB42E9D280"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C4COCC[N]34"
|
"C15H13N3O4S"
| 331.3454 | 5 | 0 | 7 | 440.9451 | 0.5994 | 7 | 23 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FA6F4475E17EA0BD"
|
"OCC1=CN=C2COCC[N]12"
|
"BF87AD688CBBBC84_955F3B94B73EECBA_6031_UN"
|
"BF87AD688CBBBC84"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(N)C(F)F"
|
"C12H12F2N2O3S"
| 302.2952 | 6 | 1 | 8 | 361.5941 | 0.7973 | 8 | 20 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"4F9DDDBE9DA1ADB3"
|
"CC(N)(CO)C(F)F"
|
"7037624B167141BB_3D3901F330024D69_6031_UN"
|
"7037624B167141BB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CC4(CN3)OCCO4"
|
"C15H16N2O5S"
| 336.3618 | 5 | 1 | 8 | 445.5832 | 0.7903 | 8 | 23 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E7FBE7D91A9D0C60"
|
"OC[C@H]1CC2(CN1)OCCO2"
|
"181F1FD52B50E105_0A61F81E0B42EA3C_6031_UN"
|
"181F1FD52B50E105"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=C(C=C3)Br)Cl)F"
|
"C15H8BrClFNO3S"
| 416.6485 | 5 | 0 | 6 | 435.5262 | 0.427 | 6 | 23 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D0A31E3421DDAB35"
|
"OCC1=C(C(=C(C=C1)Br)Cl)F"
|
"837D095BBDE95DA5_3A5F77D93D866779_6031_UN"
|
"837D095BBDE95DA5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(OC)C=C3)C(C)C"
|
"C19H19NO4S"
| 357.4234 | 7 | 0 | 6 | 447.14 | 0.6092 | 6 | 25 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E09D91F317192670"
|
"COC1=C(C=C(C=C1)CO)C(C)C"
|
"6DA12B92D29953F9_BE162BC63882F240_6031_UN"
|
"6DA12B92D29953F9"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCCC[C@@H]3NCCC4"
|
"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"
|
"64D4CDEC121DB349"
|
"OC[C@]12CCCC[C@@H]1NCCC2"
|
"87E4776AC77EBED1_C19AA6425BDD74F9_6031_UN"
|
"87E4776AC77EBED1"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(COC)OC=N3"
|
"C14H12N2O5S"
| 320.3192 | 7 | 0 | 8 | 386.2447 | 0.6133 | 8 | 22 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1B584068714235F0"
|
"COCC1=C(N=CO1)CO"
|
"D361373F71BBFA31_41E9BD3033649C0D_6031_UN"
|
"D361373F71BBFA31"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)(CC)SC"
|
"C15H19NO3S2"
| 325.44 | 8 | 0 | 6 | 349.8104 | 0.6683 | 6 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"9B2B5B1A19FBDD04"
|
"CCC(CC)(CO)SC"
|
"070DC29C07B13B2E_0FCC5E23E767AD36_6031_UN"
|
"070DC29C07B13B2E"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C(=C3)F)F)OCC(C)C"
|
"C19H17F2NO4S"
| 393.4044 | 8 | 0 | 8 | 498.3301 | 0.5487 | 8 | 27 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D50EB809CDF8EC3F"
|
"CC(C)COC1=C(C(=CC(=C1)CO)F)F"
|
"9D37FA804B3D9DAE_29A4E69F2AEA4F38_6031_UN"
|
"9D37FA804B3D9DAE"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCC4=C3N=CS4"
|
"C16H14N2O3S2"
| 346.4182 | 5 | 0 | 7 | 439.5484 | 0.6694 | 7 | 23 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F36600B500750E31"
|
"OCC1CCCC2=C1N=CS2"
|
"7E3C7C2CF83DF460_A9A2CE0B2612734A_6031_UN"
|
"7E3C7C2CF83DF460"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3NCCOCC3"
|
"C14H16N2O4S"
| 308.3514 | 5 | 1 | 7 | 357.8657 | 0.8064 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"736028210C8D3243"
|
"OCC1NCCOCC1"
|
"D9A39E8FE5EF68E1_D99EF167FD3518B1_6031_UN"
|
"D9A39E8FE5EF68E1"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(OCC)OCC)C=C3"
|
"C20H21NO5S"
| 387.4496 | 10 | 0 | 7 | 451.653 | 0.3648 | 7 | 27 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"035C174DD7AA59B8"
|
"CCOC(OCC)C1=CC=C(C=C1)CO"
|
"056A403DDB1A2C3E_F41F37E9F80B02DA_6031_UN"
|
"056A403DDB1A2C3E"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CC(C)(C)OC3"
|
"C16H19NO4S"
| 321.3904 | 6 | 0 | 6 | 403.607 | 0.7354 | 6 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2EDDD1C3D29443D3"
|
"CC1(C)CC(CCO)CO1"
|
"EF4BE7BDDF10F936_C106CCBAB27D27A5_6031_UN"
|
"EF4BE7BDDF10F936"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4OCCOC34"
|
"C14H13NO5S"
| 307.3204 | 5 | 0 | 7 | 396.8256 | 0.7378 | 7 | 21 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1BC42A9098E266AC"
|
"OCC1C2OCCOC12"
|
"AB729B6C78A935DA_B4D66EF1FB5DF94D_6031_UN"
|
"AB729B6C78A935DA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C#N)S4"
|
"C20H12N2O3S2"
| 392.4464 | 6 | 0 | 7 | 580.8192 | 0.5168 | 7 | 27 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6E1488DBD1C2B844"
|
"OCC1=CC(=CC=C1)C2=CC=C(C#N)S2"
|
"12A5454F7B0484A0_375193278A879CDB_6031_UN"
|
"12A5454F7B0484A0"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(ON=C3OC)C"
|
"C14H12N2O5S"
| 320.3192 | 6 | 0 | 8 | 399.4295 | 0.6578 | 8 | 22 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"ED93750DA018DDD2"
|
"COC1=NOC(=C1CO)C"
|
"47163FE09FFA8C41_4FA9370D0E116A26_6031_DP"
|
"47163FE09FFA8C41"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3CCC[C@@H](N)C3"
|
"C15H19N3O3S"
| 321.3934 | 6 | 1 | 7 | 385.0442 | 0.777 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"956BD127248E2B2F"
|
"CC(C)(C)OC(=O)N[C@@H]1CCCN(CCO)C1"
|
"A5178BC34909C340_C400F59F6F64C889_6031_UN"
|
"A5178BC34909C340"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)OCCCC#N"
|
"C19H16N2O4S"
| 368.4064 | 9 | 0 | 7 | 501.0127 | 0.5495 | 7 | 26 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1EC213B545FB8980"
|
"OCC1=CC=C(C=C1)OCCCC#N"
|
"64EF0C64A504AADB_F6DDF38287A17565_6031_UN"
|
"64EF0C64A504AADB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C5=NC4=C(C=CC=C4)O5"
|
"C22H14N2O4S"
| 402.4236 | 6 | 0 | 7 | 579.0155 | 0.4611 | 7 | 29 | 4 | 5 | 5 | 5 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2C1F15A8AD3E346C"
|
"OCC1=CC(=CC=C1)C3=NC2=C(C=CC=C2)O3"
|
"53608EF9D652C122_FC298E984CB5039E_6031_UN"
|
"53608EF9D652C122"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C([N](C)N=C3)C(F)(F)F"
|
"C14H10F3N3O3S"
| 357.3065 | 5 | 0 | 9 | 468.281 | 0.6636 | 9 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"26EB68B2662A4297"
|
"C[N]1N=CC(=C1C(F)(F)F)CO"
|
"4DF48582CC8427EA_7EED7B5C1A24FA2D_6031_UN"
|
"4DF48582CC8427EA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4CCCC4"
|
"C17H16N2O4S"
| 344.3844 | 6 | 0 | 7 | 446.3065 | 0.6506 | 7 | 24 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A42F9D7630BBBB24"
|
"OCC1=NOC(=C1)C2CCCC2"
|
"1AB80AECD01BBE1F_235B73CF0E8B7546_6031_UN"
|
"1AB80AECD01BBE1F"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC=C(C=C4)F"
|
"C18H11FN2O4S"
| 370.3543 | 6 | 0 | 8 | 491.8116 | 0.5325 | 8 | 26 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F99995E52414344F"
|
"OCC1=NOC(=C1)C2=CC=C(C=C2)F"
|
"1DB5094FE209BFEA_894531547C524D17_6031_UN"
|
"1DB5094FE209BFEA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCNCC3C"
|
"C15H18N2O3S"
| 306.3788 | 5 | 1 | 6 | 368.8279 | 0.8263 | 6 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5387D77E56CD0C1E"
|
"CC1CNCCC1CO"
|
"4177442C4E54B6B9_9F32453EB1859882_6031_UN"
|
"4177442C4E54B6B9"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC4=NC3=C(N)[NH]C=NC3=N4"
|
"C15H13N7O3S"
| 371.3728 | 7 | 3 | 10 | 501.8605 | 0.5018 | 11 | 26 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"45F0A3149B1AD98B"
|
"NC2=C1N=C(N=C1N=C[NH]2)NCCO"
|
"7C1B947FB6376964_5794E021126B1AD8_6031_UN"
|
"7C1B947FB6376964"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC=C(C3=C(C)N=CS3)C=C4"
|
"C19H14N2O3S2"
| 382.4512 | 6 | 0 | 7 | 487.4047 | 0.5238 | 7 | 26 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8D56060B38F45BD1"
|
"CC1=C(SC=N1)C2=CC=C(C=C2)CO"
|
"0EBF687A5DACFE80_A26A23F63A42094F_6031_UN"
|
"0EBF687A5DACFE80"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(C)(C)F)(C)F"
|
"C14H15F2NO3S"
| 315.3342 | 6 | 0 | 7 | 396.4154 | 0.7359 | 7 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"78A8C5DC10DD4846"
|
"CC(C)(F)C(C)(F)CO"
|
"ACB986F29B4AB162_B7B63C551BF07BA8_6031_UN"
|
"ACB986F29B4AB162"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)N"
|
"C11H13N3O3S"
| 267.302 | 6 | 1 | 7 | 292.707 | 0.3613 | 7 | 18 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6D74DA7F316F3AA1"
|
"CN(N)CCO"
|
"35B31FDD6AAEF8C8_D43B7D5D18337095_6031_UN"
|
"35B31FDD6AAEF8C8"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCF"
|
"C12H12FNO4S"
| 285.2895 | 8 | 0 | 7 | 294.9029 | 0.6637 | 7 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0EF99B7732AC319C"
|
"OCCOCCF"
|
"92C4D66C94893001_07F07D4E49B9F6CC_6031_UN"
|
"92C4D66C94893001"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CC3)(C(F)(F)F)C4"
|
"C17H16F3NO3S"
| 371.3735 | 5 | 0 | 8 | 533.7213 | 0.7119 | 8 | 25 | 3 | 5 | 4 | 2 | 3 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"DD329B646326B7C5"
|
"OCC12CCC(CC1)(C(F)(F)F)C2"
|
"12383AA29634BA8D_C6F5A4C44CBC01F6_6031_UN"
|
"12383AA29634BA8D"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC[S](C)(=N)=O"
|
"C12H14N2O4S2"
| 314.3736 | 7 | 1 | 7 | 450.7383 | null | 7 | 20 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1C3742EE662340FF"
|
"C[S](=N)(=O)CCCO"
|
"59B25DE0A79C3E81_A12950226AD02FAE_6031_UN"
|
"59B25DE0A79C3E81"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCC3=CC=CC=C3"
|
"C19H19NO5S"
| 373.4228 | 11 | 0 | 7 | 418.7337 | 0.4883 | 7 | 26 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"7BEBB608404F6EA7"
|
"OCCOCCOCC1=CC=CC=C1"
|
"2B29106E7027950E_A35768C74E8E35C4_6031_UN"
|
"2B29106E7027950E"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC(C)(C)OC3"
|
"C15H17NO5S"
| 323.363 | 5 | 0 | 7 | 405.394 | 0.7521 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"79958EED641174CD"
|
"CC1(C)COC(CO)CO1"
|
"CF0135FBB7138519_0344CB71F6019930_6031_UN"
|
"CF0135FBB7138519"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(C=C3)Br)I"
|
"C15H9BrINO3S"
| 490.1095 | 5 | 0 | 5 | 402.9838 | 0.3629 | 5 | 22 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D9862D5BDC9ED839"
|
"OCC1=C(C=C(C=C1)Br)I"
|
"E971FD425604FEEA_26FECD7FF7196BE0_6031_UN"
|
"E971FD425604FEEA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(F)(F)C34CC4"
|
"C14H11F2NO3S"
| 311.3026 | 5 | 0 | 7 | 457.5001 | 0.7636 | 7 | 21 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FC3C2B55DD862AE9"
|
"OCC1C(F)(F)C12CC2"
|
"4A020E2B20D2B503_4C3D72E0EA32BC6C_6031_UN"
|
"4A020E2B20D2B503"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(CN3C)(F)F"
|
"C15H16F2N2O3S"
| 342.3598 | 5 | 0 | 8 | 440.9451 | 0.7509 | 8 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"96FF94CAC0ADFD65"
|
"CN1CC(F)(F)CCC1CO"
|
"5DCA849FCD26107D_EFDD1E9982CB5C38_6031_UN"
|
"5DCA849FCD26107D"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCOCCCN"
|
"C14H18N2O4S"
| 310.3672 | 10 | 1 | 7 | 319.3491 | 0.643 | 7 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"351FF8B3A8541D31"
|
"NCCCOCCCO"
|
"26FC09B6DDC722D7_5809681DF1D269DB_6031_UN"
|
"26FC09B6DDC722D7"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4[C@@H]3C[C@@H]3[C@@H](N)C4"
|
"C15H16N2O3S"
| 304.363 | 5 | 1 | 6 | 421.7229 | 0.8209 | 6 | 21 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"82CB8E37DB4D28D2"
|
"N[C@@H]2[C@H]1C[C@H]1[C@@H](C2)CO"
|
"13ACF778746083F4_5B09F3FF051F0E1E_6031_UN"
|
"13ACF778746083F4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN4C(=O)CC3=C(C=CC=C3)C4=O"
|
"C19H14N2O5S"
| 382.39 | 6 | 0 | 7 | 600.6491 | 0.4461 | 7 | 27 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"81CB15D52F804F17"
|
"OCCN2C(=O)CC1=C(C=CC=C1)C2=O"
|
"1213F3623690FA61_114DED0BA695D115_6031_UN"
|
"1213F3623690FA61"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(Br)[NH]3"
|
"C12H8BrN3O3S"
| 354.1775 | 5 | 1 | 6 | 362.8392 | 0.7198 | 7 | 20 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"CB8F0B218C0A901C"
|
"OCC1=CN=C(Br)[NH]1"
|
"B650C5CF6D9342C5_8DDB80FB952EB2A3_6031_UN"
|
"B650C5CF6D9342C5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CN=C3)Cl"
|
"C14H9ClN2O3S"
| 320.7497 | 5 | 0 | 6 | 374.1283 | 0.6824 | 6 | 21 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"571966D1BFB1F3AA"
|
"OCC1=CC(=CN=C1)Cl"
|
"0FE6A273FF4F58EC_85831EED1679EF95_6031_UN"
|
"0FE6A273FF4F58EC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(=O)CCC#C"
|
"C15H13NO4S"
| 303.332 | 8 | 0 | 6 | 430.6347 | 0.4785 | 6 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5F41F8C73CE6AE9C"
|
"OCCC(=O)CCC#C"
|
"635B02EE3AE79914_5DA4A720E2716E9B_6031_UN"
|
"635B02EE3AE79914"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(OC)CN"
|
"C13H16N2O4S"
| 296.3404 | 8 | 1 | 7 | 318.7463 | 0.7058 | 7 | 20 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8766410AC8EE2F92"
|
"COC(CN)CCO"
|
"F33748F141B95E59_F36D2299C5562AC6_6031_UN"
|
"F33748F141B95E59"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)COCC4COCCN34"
|
"C17H21N3O5S"
| 379.43 | 6 | 1 | 9 | 512.79 | 0.6861 | 9 | 26 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"29AFC4B3EFC96BCF"
|
"NCC1(CO)COCC2COCCN12"
|
"D43A4876A004B4C4_F0168BEAAE7FB992_6031_UN"
|
"D43A4876A004B4C4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(OC)C=N3)F"
|
"C15H11FN2O4S"
| 334.3213 | 6 | 0 | 8 | 416.9381 | 0.6514 | 8 | 23 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2AD46DC084E0F89B"
|
"COC1=CC(=C(N=C1)CO)F"
|
"DEB75BD5FE1BF0F8_A9F41CBEBB0DEE48_6031_UN"
|
"DEB75BD5FE1BF0F8"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC)COCCN3"
|
"C15H18N2O4S"
| 322.3782 | 6 | 1 | 7 | 397.7387 | 0.7862 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"7336FA949192AF41"
|
"CCC1(CO)COCCN1"
|
"D9409D7C383FC322_DC690E520CEE2F9B_6031_UN"
|
"D9409D7C383FC322"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)(C3CC3)C(F)(F)F"
|
"C14H13F3N2O3S"
| 346.3235 | 6 | 1 | 9 | 461.0387 | 0.7875 | 9 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"06ABE87826716E92"
|
"NC(CO)(C1CC1)C(F)(F)F"
|
"9B27FE79BB19EE63_0DFD0EA49C15464D_6031_UN"
|
"9B27FE79BB19EE63"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)N(C)C"
|
"C14H18N2O3S"
| 294.3678 | 7 | 0 | 6 | 327.5409 | 0.7014 | 6 | 20 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D73FE88EB68A0744"
|
"CC(CCO)N(C)C"
|
"4F991449B4099705_5F402A4A89A9E843_6031_UN"
|
"4F991449B4099705"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(OCC(C)C)C"
|
"C15H19NO4S"
| 309.3794 | 8 | 0 | 6 | 339.6353 | 0.6734 | 6 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8582CC60A336A94A"
|
"CC(C)COC(C)CO"
|
"64F52A0033F1FFAA_5D4305CF69536517_6031_UN"
|
"64F52A0033F1FFAA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3CCCC4=C3[NH]C5=C4C=C(C=C5)C6=CC=CC=C6"
|
"C28H25N3O3S"
| 483.5838 | 8 | 2 | 6 | 719.5611 | 0.3546 | 7 | 35 | 4 | 6 | 6 | 5 | 1 | 1 |
"indol_3yl_alk(461)"
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8781E3E543CC241E"
|
"OCCNC1CCCC2=C1[NH]C3=C2C=C(C=C3)C4=CC=CC=C4"
|
"6274D9894D0FC5CF_77019E02CAAAE0C4_6031_DP"
|
"6274D9894D0FC5CF"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CNCC(O3)(C)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"
|
"ADC37828E035A1CD"
|
"CC(C)(C)OC(=O)N1C[C@H](CO)OC(C)(C)C1"
|
"E93C79D0E4AF3CE4_F5AE744E29A39A5E_6031_UN"
|
"E93C79D0E4AF3CE4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(OC)C=C3Cl)Cl"
|
"C16H11Cl2NO4S"
| 384.2332 | 6 | 0 | 6 | 432.3005 | 0.6122 | 6 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2F6C9264033CDB57"
|
"COC1=CC(=C(C(=C1)Cl)CO)Cl"
|
"493CD6F04D7153D6_45D32F33DBCD2966_6031_UN"
|
"493CD6F04D7153D6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CCCC3(F)F"
|
"C15H15F2NO3S"
| 327.3452 | 5 | 0 | 7 | 437.0106 | 0.7574 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"9F11C919F152686F"
|
"CC1(CO)CCCC1(F)F"
|
"0D57C1949E723FE3_DBC4F0E12B65F5AD_6031_UN"
|
"0D57C1949E723FE3"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@H]3CNCC3"
|
"C14H16N2O3S"
| 292.352 | 6 | 1 | 6 | 342.3807 | 0.7925 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"010616CB01FAB4A4"
|
"OCC[C@H]1CNCC1"
|
"1C830FD4746F0C77_EFFC0383E1B98158_6031_UN"
|
"1C830FD4746F0C77"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]3(COC[C@@H](C)N3C)CN"
|
"C16H21N3O4S"
| 351.4196 | 6 | 1 | 8 | 455.0385 | 0.7462 | 8 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"353EE5A9CB26C051"
|
"C[C@@H]1COC[C@](CN)(CO)N1C"
|
"9751C0902D069C77_D61E97B1862A5117_6031_UN"
|
"9751C0902D069C77"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CN(C3)C4CCC4"
|
"C17H20N2O3S"
| 332.4166 | 6 | 0 | 6 | 451.1194 | 0.7303 | 6 | 23 | 4 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0CDC719BACB5101E"
|
"CC1(CO)CN(C1)C2CCC2"
|
"F2745CAF45D48CCC_5566F34EFC1EB611_6031_UN"
|
"F2745CAF45D48CCC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=N[N]3C=C4)C#N"
|
"C17H10N4O3S"
| 350.351 | 5 | 0 | 7 | 553.2562 | 0.6429 | 7 | 25 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8FA41564D681F718"
|
"OCC2=CC1=C(C=N[N]1C=C2)C#N"
|
"BF1DE1F5EF5A3A25_9471711D81ED3340_6031_UN"
|
"BF1DE1F5EF5A3A25"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3[C@@H](N)C4=C(C3)C=CC=C4"
|
"C18H16N2O3S"
| 340.396 | 5 | 1 | 6 | 463.5448 | 0.7346 | 6 | 24 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"4EB39737AB727249"
|
"N[C@@H]1[C@H](CO)CC2=C1C=CC=C2"
|
"D459703204F7FF61_CF15C69463E73292_6031_UN"
|
"D459703204F7FF61"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3NCC4(C3)CC4"
|
"C15H16N2O3S"
| 304.363 | 5 | 1 | 6 | 415.7229 | 0.8246 | 6 | 21 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"15D720BE4978739B"
|
"OC[C@H]1NCC2(C1)CC2"
|
"37B40057BC656B93_CF06AC710C6358B8_6031_UN"
|
"37B40057BC656B93"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OCC(C)C)C=CC(=C3)Cl"
|
"C19H18ClNO4S"
| 391.8685 | 8 | 0 | 6 | 466.8201 | 0.5438 | 6 | 26 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"15C44A5B26FC19B1"
|
"CC(C)COC1=C(C=C(C=C1)Cl)CO"
|
"E2489E3460CC606A_A8E7DB61A6DA6FB6_6031_UN"
|
"E2489E3460CC606A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=CO3"
|
"C12H8N2O4S"
| 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"
|
"72253D4B8C452EBF"
|
"OCC1=NC=CO1"
|
"065DFADBD06E6727_D4C14421A1D84CE0_6031_UN"
|
"065DFADBD06E6727"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3C(=O)NC(=O)C4=C3NC(NC4=O)=O"
|
"C16H11N5O7S"
| 417.3522 | 6 | 3 | 9 | 815.4803 | 0.3845 | 12 | 29 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0E03A20B8B470DE9"
|
"OCCN1C(=O)NC(=O)C2=C1NC(NC2=O)=O"
|
"387D243A05EB7F8D_671979E58E04BC46_6031_UN"
|
"387D243A05EB7F8D"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N3CCN(C)CC3)CCN"
|
"C17H24N4O3S"
| 364.4616 | 8 | 1 | 8 | 434.116 | 0.6697 | 8 | 25 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"BDDB9FCFA49BFD4F"
|
"CN1CCN(CC1)C(CO)CCN"
|
"338A76F0FB8E7B46_3E5F935F95F8E47F_6031_UN"
|
"338A76F0FB8E7B46"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3NCCC4=C3C=C(C=C4)Br"
|
"C18H15BrN2O3S"
| 419.2921 | 5 | 1 | 6 | 483.2375 | 0.6562 | 6 | 25 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E49D7575BF67A576"
|
"OCC1NCCC2=C1C=C(C=C2)Br"
|
"57257661DDEE66FB_C4FAFEDAC9B8FA11_6031_UN"
|
"57257661DDEE66FB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN[C@@H]3C[C@H]3C"
|
"C14H16N2O3S"
| 292.352 | 7 | 1 | 6 | 355.3107 | 0.7608 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1E3818F0E327BB18"
|
"C[C@@H]1C[C@H]1NCCO"
|
"165317256886FC8A_D6A248B08D118AF7_6031_UN"
|
"165317256886FC8A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)CC=CC3"
|
"C15H16N2O3S"
| 304.363 | 6 | 1 | 6 | 407.7229 | 0.5759 | 6 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0C60AE9AA78ECBFE"
|
"NCC1(CO)CC=CC1"
|
"B479C4EA79ABBA07_684B091A4A1E9990_6031_UN"
|
"B479C4EA79ABBA07"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=CC=N3)S4"
|
"C16H10N2O3S2"
| 342.3866 | 5 | 0 | 7 | 439.5484 | 0.5691 | 7 | 23 | 3 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B289EF306081D899"
|
"OCC2=CC1=C(C=CC=N1)S2"
|
"3B635B67EA29AC82_F76668E443E82E2B_6031_UN"
|
"3B635B67EA29AC82"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN5CC3=C(C=CC=C3)C4(CC4)C5"
|
"C21H20N2O3S"
| 380.4606 | 6 | 0 | 6 | 555.5448 | 0.6226 | 6 | 27 | 3 | 5 | 5 | 3 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2DA48ECE69776F22"
|
"OCCN3CC1=C(C=CC=C1)C2(CC2)C3"
|
"399CFCA73E042294_49D7756D139D8659_6031_UN"
|
"399CFCA73E042294"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C]3(CN)C[C]4(C3)C[C](C4)(F)F"
|
"C17H18F2N2O3S"
| 368.3976 | 6 | 1 | 8 | 531.986 | 0.7681 | 8 | 25 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"931593473902C750"
|
"NC[C]1(C[C]2(C1)C[C](C2)(F)F)CO"
|
"616889940E1D7A00_7B0246576E13DFFD_6031_UN"
|
"616889940E1D7A00"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)C(=O)CBr"
|
"C13H13BrN2O4S"
| 373.2207 | 7 | 0 | 6 | 385.1828 | 0.4786 | 6 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A1C0A07D448C9EF4"
|
"CN(CCO)C(=O)CBr"
|
"E9190F3E4FE5B606_3E4FDA6C3631053D_6031_UN"
|
"E9190F3E4FE5B606"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(OCC)CNC3"
|
"C14H16N2O4S"
| 308.3514 | 7 | 1 | 7 | 377.9855 | 0.748 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E48D3C461CAE4434"
|
"CCOC1(CNC1)CO"
|