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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"E6CD3ABFFFD8C153_4BB90207E6C53750_6031_UN"
|
"E6CD3ABFFFD8C153"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C(F)(F)F"
|
"C15H14F3NO4S"
| 361.3351 | 5 | 0 | 9 | 456.4903 | 0.7368 | 9 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"917BE42DCC5A7659"
|
"OCC1(CCOCC1)C(F)(F)F"
|
"2B1226075CEE5104_0F6C17812F7A5EC6_6031_DP"
|
"2B1226075CEE5104"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C4CCNC4"
|
"C16H18N2O3S"
| 318.3898 | 6 | 1 | 6 | 422.1951 | 0.7961 | 6 | 22 | 4 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D5AEF1AB05E51FCF"
|
"CC(C)(C)OC(=O)N1CCC(C1)[C@@H]2C[C@H]2CO"
|
"39DBAF5C61F49708_EE974E3198AC7078_6031_UN"
|
"39DBAF5C61F49708"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)NC4=CC=CC=C4"
|
"C21H16N2O3S"
| 376.429 | 7 | 1 | 6 | 486.0472 | 0.5462 | 6 | 27 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"3455A81BB2333171"
|
"OCC1=C(C=CC=C1)NC2=CC=CC=C2"
|
"B55695903F7E571B_E57388FD0AEFFCE5_6031_UN"
|
"B55695903F7E571B"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CC[C@@H](N3)C(F)(F)F"
|
"C14H13F3N2O3S"
| 346.3235 | 5 | 1 | 9 | 437.9808 | 0.8156 | 9 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"3FB16ED72070BDEC"
|
"OC[C@@H]1CC[C@@H](N1)C(F)(F)F"
|
"F0E805520B5BE389_56CEC63FE6FAF6C2_6031_UN"
|
"F0E805520B5BE389"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](CC)NC"
|
"C13H16N2O3S"
| 280.341 | 7 | 1 | 6 | 303.6129 | 0.7558 | 6 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8C0C2015CC65B7CB"
|
"CC[C@@H](CO)NC"
|
"2AD5C2A401EE92E1_BE565EE1E1B1FF4E_6031_UN"
|
"2AD5C2A401EE92E1"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3COCCC3(F)F"
|
"C14H13F2NO4S"
| 329.3178 | 5 | 0 | 8 | 412.3041 | 0.757 | 8 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6494B8CBCB2EBE47"
|
"OCC1COCCC1(F)F"
|
"121B470AD9970A77_F91274DACC3A2D9B_6031_UN"
|
"121B470AD9970A77"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=C3CNCC[N]3N=C4"
|
"C15H14N4O3S"
| 330.3606 | 5 | 1 | 7 | 440.9451 | 0.69 | 7 | 23 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"23D092F0E6A56C92"
|
"OCC2=C1CNCC[N]1N=C2"
|
"4E0D1C58D6C87400_00E419E6AEB161F3_6031_UN"
|
"4E0D1C58D6C87400"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC=N3)C4CNC4"
|
"C15H13N3O4S"
| 331.3454 | 6 | 1 | 8 | 436.9451 | 0.6824 | 8 | 23 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"DA26FFCC842E20FA"
|
"OCC1=C(OC=N1)C2CNC2"
|
"1727C54E58E2F798_26504E14048D3C27_6031_DP"
|
"1727C54E58E2F798"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(=C3CCCNC3)F"
|
"C15H15FN2O3S"
| 322.3535 | 5 | 1 | 7 | 446.5035 | 0.8096 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FC92A83E2E127D2E"
|
"CC(C)(C)OC(=O)N1CCCC(=C(F)CO)C1"
|
"AE55FF57D8958752_C344D0BE1A7306FC_6031_UN"
|
"AE55FF57D8958752"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCCOC3"
|
"C14H16N2O4S"
| 308.3514 | 5 | 1 | 7 | 383.9855 | 0.8053 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1986369430EC47F5"
|
"NC1(CO)CCCOC1"
|
"81A6766C8CBF9E9A_EBBBA2996E3D1926_6031_UN"
|
"81A6766C8CBF9E9A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C=C(C=C3)CN"
|
"C17H16N2O3S"
| 328.385 | 6 | 1 | 6 | 409.2997 | 0.7161 | 6 | 23 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"317944B344A2582F"
|
"CC1=C(C=CC(=C1)CN)CO"
|
"ADEEA46E76CF4C1B_78D6C6C14EAF04D0_6031_UN"
|
"ADEEA46E76CF4C1B"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C(C=C3)OCCN4"
|
"C16H13N3O4S"
| 343.3564 | 5 | 1 | 8 | 455.0385 | 0.7291 | 8 | 24 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A21420EB643045D9"
|
"OCC1=NC2=C(C=C1)OCCN2"
|
"D6DA7F89230C520A_F6D502F2D71E816E_6031_UN"
|
"D6DA7F89230C520A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCNC(=O)N3CCOCC3"
|
"C18H23N3O5S"
| 393.4568 | 9 | 1 | 7 | 489.6176 | 0.629 | 8 | 27 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2C17E4D8FD81C067"
|
"OCCCCCNC(=O)N1CCOCC1"
|
"466C1486879CA2A6_B6F42E4E65F0729D_6031_UN"
|
"466C1486879CA2A6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=C(N=C3Cl)C4CC4)Cl"
|
"C16H11Cl2N3O3S"
| 396.2472 | 6 | 0 | 7 | 487.2454 | 0.6067 | 7 | 25 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6C36C8644F6F3394"
|
"OCC1=C(N=C(N=C1Cl)C2CC2)Cl"
|
"BD4D49ECFE36761F_5850CD80E14E63EA_6031_UN"
|
"BD4D49ECFE36761F"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCC(F)(F)C34"
|
"C15H13F2NO3S"
| 325.3294 | 5 | 0 | 7 | 464.0685 | 0.7603 | 7 | 22 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"82922BAACBD122E3"
|
"OCC1C2CCC(F)(F)C12"
|
"23316EFF35986025_C193EFC7B882F447_6031_UN"
|
"23316EFF35986025"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(C)(C3)CO4"
|
"C16H17NO4S"
| 319.3746 | 5 | 0 | 6 | 461.4268 | 0.7607 | 6 | 22 | 3 | 5 | 4 | 2 | 3 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1B5109ED921DB54E"
|
"CC12CCC(CO)(C1)OC2"
|
"5EA9B48765B06827_62A7FBD167DAB7F4_6031_UN"
|
"5EA9B48765B06827"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3NCC4(C3)CCSCC4"
|
"C17H20N2O3S2"
| 364.4766 | 5 | 1 | 7 | 459.1166 | 0.7992 | 7 | 24 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B8651DFB4D45F6FD"
|
"OCC1NCC2(C1)CCSCC2"
|
"848505AD9A8D79E2_B40601AF107909FC_6031_UN"
|
"848505AD9A8D79E2"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCCCCC)CC"
|
"C18H25NO3S"
| 335.4604 | 11 | 0 | 5 | 353.1584 | 0.5047 | 5 | 23 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6EC4E7853AE648F5"
|
"CCCCCCC(CC)CO"
|
"BA6A4C2F3A32C157_D795D7FCFFFF3CCA_6031_UN"
|
"BA6A4C2F3A32C157"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCCC34CN(C)C4"
|
"C17H21N3O3S"
| 347.4312 | 5 | 1 | 7 | 471.9971 | 0.796 | 7 | 24 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0D5731D6D5607DC3"
|
"CN1CC2(C1)CCNCC2CO"
|
"90D667549BF77373_968E7380D6453B23_6031_UN"
|
"90D667549BF77373"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(C)(C)C(F)(F)F)C=C3"
|
"C19H16F3NO3S"
| 395.3955 | 6 | 0 | 8 | 520.8195 | 0.5802 | 8 | 27 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"4C4C95AAFCDA7A2A"
|
"CC(C)(C1=CC=C(C=C1)CO)C(F)(F)F"
|
"81FB6787FC27AAA4_E7DAE00F420BA429_6031_UN"
|
"81FB6787FC27AAA4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)NCCC3"
|
"C15H16N2O5S"
| 336.3618 | 7 | 1 | 8 | 463.1482 | 0.7382 | 8 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"3D1806256894E520"
|
"COC(=O)C1(NCCC1)CO"
|
"58DC090D9F457DF3_7E4B3B44FE59ECDD_6031_UN"
|
"58DC090D9F457DF3"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNC3CCCCC3"
|
"C17H22N2O3S"
| 334.4324 | 8 | 1 | 6 | 376.85 | 0.7266 | 6 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A489DD6ED4C6ADD4"
|
"OCCCNC1CCCCC1"
|
"F798526C2BD879AC_CE75CF41A88F5A53_6031_UN"
|
"F798526C2BD879AC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3[C@@H](CN3)C4=CC=CC=C4"
|
"C18H16N2O3S"
| 340.396 | 6 | 1 | 6 | 443.9798 | 0.7098 | 6 | 24 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"14B7296B82101B5A"
|
"OC[C@H]1[C@@H](CN1)C2=CC=CC=C2"
|
"AB1F0B3C4BC46565_26EA77A3A41E87DD_6031_UN"
|
"AB1F0B3C4BC46565"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(=O)C3"
|
"C13H11NO4S"
| 277.2942 | 5 | 0 | 6 | 367.6547 | 0.734 | 6 | 19 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FC2891898E81C6D4"
|
"OCC1CC(=O)C1"
|
"29B850AED1282C18_2120F8C833DB73C8_6031_UN"
|
"29B850AED1282C18"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](C)CN"
|
"C12H14N2O3S"
| 266.3142 | 6 | 1 | 6 | 290.4961 | 0.7698 | 6 | 18 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FBE21EE2194432C1"
|
"C[C@@H](CN)CO"
|
"4E1F26E9714790A5_E1873D835829E6EE_6031_UN"
|
"4E1F26E9714790A5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)N=CC(=C3)N"
|
"C15H13N3O4S"
| 331.3454 | 6 | 1 | 8 | 414.1832 | 0.7067 | 8 | 23 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"3B45DBA972B6A7E7"
|
"COC1=C(C=C(C=N1)N)CO"
|
"722E2C4A236F0EFE_601DDE4B9257757F_6031_UN"
|
"722E2C4A236F0EFE"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3=NC=C[NH]3"
|
"C14H13N3O3S"
| 303.335 | 7 | 1 | 6 | 358.3559 | 0.681 | 7 | 21 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"BADF3861B8C83476"
|
"OCCCC1=NC=C[NH]1"
|
"EE8A560CE058C02A_FFDD63004C45CEF8_6031_UN"
|
"EE8A560CE058C02A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CCCCCCC3)O4"
|
"C20H25NO4S"
| 375.4818 | 5 | 0 | 6 | 480.4316 | 0.7045 | 6 | 26 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"251F852A66DA8FF1"
|
"OCC2CCC1(CCCCCCC1)O2"
|
"BB42E5A1879D7BE3_27D8748AECD27080_6031_UN"
|
"BB42E5A1879D7BE3"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)N=C(S3)N4CCCC4"
|
"C17H17N3O3S2"
| 375.4596 | 6 | 0 | 8 | 478.0544 | 0.6263 | 8 | 25 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FD1A92A0C64D3189"
|
"CC1=C(SC(=N1)N2CCCC2)CO"
|
"A5D2FA673A37F9BB_B7DBE4523A4D0C7D_6031_UN"
|
"A5D2FA673A37F9BB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@](CN)(C3)F"
|
"C14H15FN2O3S"
| 310.3425 | 6 | 1 | 7 | 392.4154 | 0.7954 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6D19027810D24D74"
|
"NC[C@]1(C[C@H](C1)CO)F"
|
"9EAE1A9885B24625_AA6BA0F050E4885E_6031_UN"
|
"9EAE1A9885B24625"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C(OCC)C=CC(=C3)C"
|
"C19H19NO4S"
| 357.4234 | 8 | 0 | 6 | 435.6472 | 0.5827 | 6 | 25 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"70A946DA7A7BC957"
|
"CCOC1=C(C=C(C=C1)C)CCO"
|
"81FB6787FC27AAA4_78F8B0B98541118B_6031_DP"
|
"81FB6787FC27AAA4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CCCN3"
|
"C15H16N2O5S"
| 336.3618 | 7 | 1 | 8 | 463.1482 | 0.7382 | 8 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A23A5693AFDE5082"
|
"COC(=O)C1(CO)CCCN1C(=O)OC(C)(C)C"
|
"9EA53D060979FBF3_C138E27E8892540C_6031_UN"
|
"9EA53D060979FBF3"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6"
|
"C31H23N3O3S"
| 517.601 | 9 | 0 | 6 | 719.9198 | 0.1834 | 6 | 38 | 6 | 6 | 6 | 6 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1BFA0454A20D1505"
|
"OCC1=C[N](C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4"
|
"019F1FAC81D55869_0F66AE7C25474D1D_6031_DP"
|
"019F1FAC81D55869"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=CC(=C3)CN"
|
"C15H13N3O3S"
| 315.346 | 6 | 1 | 7 | 385.0442 | 0.7001 | 7 | 22 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D5A448560FD80C14"
|
"CC(C)(C)OC(=O)NCC1=CC(=NC=C1)CO"
|
"71C9552C37F44605_A5090A3701860A2E_6031_UN"
|
"71C9552C37F44605"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C(OC)=O"
|
"C14H13NO5S"
| 307.3204 | 7 | 0 | 7 | 418.1685 | 0.6957 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"7FCBEC1D2B194B27"
|
"COC(=O)[C@@H]1C[C@H]1CO"
|
"0D6B8E28E2A18B5C_BF4EC45766770E2C_6031_UN"
|
"0D6B8E28E2A18B5C"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(C=N3)N)C"
|
"C14H12N4O3S"
| 316.3338 | 5 | 1 | 8 | 400.2842 | 0.7041 | 8 | 22 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"658C227D4CE84F25"
|
"CC1=C(C=NC(=N1)CO)N"
|
"46B07909D3C6E4A8_22AF60CFFDFB9368_6031_UN"
|
"46B07909D3C6E4A8"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)CF"
|
"C11H9F2NO3S"
| 273.2538 | 6 | 0 | 7 | 295.4619 | 0.7262 | 7 | 18 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F86D86E5D764D261"
|
"OCC(F)CF"
|
"CF1B359EE96FDFDF_116EDD58F1635296_6031_UN"
|
"CF1B359EE96FDFDF"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCN(CC3CC3)CC4"
|
"C18H22N2O3S"
| 346.4434 | 7 | 0 | 6 | 437.9798 | 0.6927 | 6 | 24 | 4 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"CBAC3B72DBFC139F"
|
"OCC2CCN(CC1CC1)CC2"
|
"D57762787232B839_CF77CA2C49EBA3F6_6031_UN"
|
"D57762787232B839"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=CC=C3"
|
"C13H9N3O3S"
| 287.2924 | 5 | 0 | 7 | 344.8231 | 0.6644 | 7 | 20 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"15B52C066374E2FF"
|
"OCC1=NN=CC=C1"
|
"FE8B56E139B8BF93_985B229B0C61DFBE_6031_UN"
|
"FE8B56E139B8BF93"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](C(SC)(C)C)N"
|
"C14H18N2O3S2"
| 326.4278 | 7 | 1 | 7 | 368.1283 | 0.7636 | 7 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"4299C4B126FE9EB7"
|
"CSC(C)(C)[C@@H](N)CO"
|
"68EA8319815669E1_4B5BD300A439FC94_6031_UN"
|
"68EA8319815669E1"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)COCC3=CC=CC=C3"
|
"C18H18N2O4S"
| 358.4112 | 9 | 1 | 7 | 419.8802 | 0.6028 | 7 | 25 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"9199352A8EA6BD9D"
|
"NC(CO)COCC1=CC=CC=C1"
|
"55842F01513A2DFE_17D98E7DF0FA0BF5_6031_UN"
|
"55842F01513A2DFE"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC#CC3=CC=CS3"
|
"C15H9NO3S2"
| 315.361 | 5 | 0 | 6 | 444.6899 | 0.4947 | 6 | 21 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"CD1B6857DA654AFC"
|
"OCC#CC1=CC=CS1"
|
"90C0ADC884910B8D_58F16D94E035E82F_6031_UN"
|
"90C0ADC884910B8D"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)C#C"
|
"C14H13NO3S"
| 275.3216 | 6 | 0 | 5 | 387.3974 | 0.5248 | 5 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"82338BBECAAAA926"
|
"CC(C)(CO)C#C"
|
"293587935CCA39A2_29EA90DC6B0EC830_6031_UN"
|
"293587935CCA39A2"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCCC4CC34"
|
"C16H18N2O3S"
| 318.3898 | 5 | 1 | 6 | 449.1069 | 0.8273 | 6 | 22 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F32876F641918939"
|
"NC1(CO)CCCC2CC12"
|
"F76A4CFCB57AAD54_C8AE52D3C9D30706_6031_UN"
|
"F76A4CFCB57AAD54"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCC3=CC=CC=C3"
|
"C21H23NO6S"
| 417.4758 | 14 | 0 | 8 | 462.4523 | 0.3807 | 8 | 29 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"126CB4F9E34C460F"
|
"OCCOCCOCCOCC1=CC=CC=C1"
|
"6AED47195C8D6CA7_3248AAC74AEFF572_6031_UN"
|
"6AED47195C8D6CA7"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC=CC(=C4)OC"
|
"C19H14N2O5S"
| 382.39 | 7 | 0 | 8 | 510.4917 | 0.5026 | 8 | 27 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E88A4CED6070B47B"
|
"COC1=CC(=CC=C1)C2=CC(=NO2)CO"
|
"348ACC97FA1B565B_A10F5EDE3E4D038E_6031_UN"
|
"348ACC97FA1B565B"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC4(NCC3)CC4"
|
"C16H18N2O3S"
| 318.3898 | 5 | 1 | 6 | 429.614 | 0.8269 | 6 | 22 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"7BCDB8F414D24287"
|
"OCC1CC2(NCC1)CC2"
|
"3AAB50269E6ADD83_D258A48304A92310_6031_UN"
|
"3AAB50269E6ADD83"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC4(C3)OCCO4"
|
"C15H15NO5S"
| 321.3472 | 5 | 0 | 7 | 420.1559 | 0.7526 | 7 | 22 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"089A42A92E366219"
|
"OCC1CC2(C1)OCCO2"
|
"B2751CC3B36556FD_33B352A2A7E627AD_6031_UN"
|
"B2751CC3B36556FD"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNCC3=CC=C(C=C3)F"
|
"C17H15FN2O3S"
| 346.3755 | 8 | 1 | 7 | 407.2969 | 0.6459 | 7 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E971B4888D7966A4"
|
"OCCNCC1=CC=C(C=C1)F"
|
"D56E429D9366C2B9_FAFD43CF05414FC1_6031_UN"
|
"D56E429D9366C2B9"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CC=CCO3"
|
"C16H15NO6S"
| 349.3576 | 7 | 0 | 8 | 512.7961 | 0.4882 | 8 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"203FA5E52FDE0EC8"
|
"COC(=O)C1(CO)CC=CCO1"
|
"1EC4ADF4205168D8_7B1A968CF1FFA72D_6031_UN"
|
"1EC4ADF4205168D8"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(C)(C)F)N"
|
"C13H15FN2O3S"
| 298.3315 | 6 | 1 | 7 | 356.508 | 0.7968 | 7 | 20 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A1D870A6DB60E624"
|
"CC(C)(F)C(N)CO"
|
"9D2B8E5816022F09_09B22895E675FEFD_6031_UN"
|
"9D2B8E5816022F09"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(=O)N3CCCCCC3"
|
"C17H21N3O4S"
| 363.4306 | 6 | 1 | 6 | 457.1739 | 0.7665 | 7 | 25 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D370CEBFCCEABFF4"
|
"OCCNC(=O)N1CCCCCC1"
|
"36EC0AA9769D54DB_6486BA568E279D1E_6031_UN"
|
"36EC0AA9769D54DB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CO3"
|
"C12H11NO4S"
| 265.2832 | 5 | 0 | 6 | 340.0391 | 0.5308 | 6 | 18 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"BE445C7CA4B8DC17"
|
"CC1(CO)CO1"
|
"B1741D7CB87E109C_7EA9D6387C1E6D69_6031_UN"
|
"B1741D7CB87E109C"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(C=C3)C(F)(F)F"
|
"C15H9F3N2O3S"
| 354.3029 | 5 | 0 | 9 | 452.1704 | 0.6669 | 9 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A46B301256812C60"
|
"OCC1=CN=C(C=C1)C(F)(F)F"
|
"9AA42DA7000B31C6_2D19D516A5CFC2F0_6031_DP"
|
"9AA42DA7000B31C6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCCNC3"
|
"C14H17N3O3S"
| 307.3666 | 5 | 2 | 7 | 350.3559 | 0.7662 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F7DB333C8F5083F9"
|
"CC(C)(C)OC(=O)N1CCNCC(CO)C1"
|
"2C4245D73B812089_5F75034EF2E1653E_6031_UN"
|
"2C4245D73B812089"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COCC(C)(C)N3)C"
|
"C16H20N2O4S"
| 336.405 | 5 | 1 | 7 | 447.7962 | 0.8158 | 7 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"85B7E564D87E2437"
|
"CC1(C)COCC(C)(CO)N1"
|
"C0FC7E75979780E4_60B71156B35DA003_6031_UN"
|
"C0FC7E75979780E4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CC3)NC4"
|
"C16H18N2O3S"
| 318.3898 | 5 | 1 | 6 | 425.614 | 0.8268 | 6 | 22 | 3 | 5 | 4 | 2 | 3 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"BA75F77C99C2E10A"
|
"OCC12CCC(CC1)NC2"
|
"F749E01A0F630D26_2D5601AC38FF3EBB_6031_UN"
|
"F749E01A0F630D26"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3=NN=C[N]3C4"
|
"C15H14N4O3S"
| 330.3606 | 5 | 0 | 7 | 440.9451 | 0.663 | 7 | 23 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"F794E78612607FB2"
|
"OCC2CCC1=NN=C[N]1C2"
|
"84E71A49F890D56A_495372CFE54C653B_6031_UN"
|
"84E71A49F890D56A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CNC4=C3C=CC=C4"
|
"C18H16N2O3S"
| 340.396 | 5 | 1 | 6 | 477.1802 | 0.7356 | 6 | 24 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"939194E5CFD32432"
|
"CC1(CO)CNC2=C1C=CC=C2"
|
"E97AB03183F35062_5754300C56E4359B_6031_UN"
|
"E97AB03183F35062"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=NC=C(C=C4)Cl"
|
"C20H13ClN2O3S"
| 396.8473 | 6 | 0 | 6 | 511.6185 | 0.5039 | 6 | 27 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8D96D6267C7B7492"
|
"OCC1=CC(=CC=C1)C2=NC=C(C=C2)Cl"
|
"04C44A43C8DB536A_BC8D278753B76AD9_6031_UN"
|
"04C44A43C8DB536A"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3=C(C=CC=C3)CC4"
|
"C20H19NO3S"
| 353.435 | 5 | 0 | 5 | 444.2222 | 0.6562 | 5 | 25 | 3 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"664FC1AD79282BD0"
|
"OCC2CCC1=C(C=CC=C1)CC2"
|
"3DEC32F1F71CC0E2_1ADC6ACFF03DF53A_6031_UN"
|
"3DEC32F1F71CC0E2"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CCCCC3(F)F"
|
"C16H17F2NO3S"
| 341.372 | 5 | 0 | 7 | 451.0413 | 0.7426 | 7 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C01E8CE5DAA2B433"
|
"CC1(CO)CCCCC1(F)F"
|
"455C41E0EFC21106_CE2B28A859B4B0DD_6031_UN"
|
"455C41E0EFC21106"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(Br)CCC3"
|
"C13H12BrNO3S"
| 342.2067 | 5 | 0 | 5 | 350.78 | 0.5432 | 5 | 19 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"14E9CE82732BF1D4"
|
"OCC1(Br)CCC1"
|
"7417C6A10A30DB49_D6FA388D801420BE_6031_UN"
|
"7417C6A10A30DB49"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)(C)F"
|
"C13H14FNO3S"
| 283.3169 | 6 | 0 | 6 | 327.0102 | 0.733 | 6 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0C38DEA7AA8B61B7"
|
"CC(C)(F)CCO"
|
"EE4AA094F05423A4_120AA57286FBD607_6031_UN"
|
"EE4AA094F05423A4"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=NO3)C4CCC4"
|
"C15H13N3O4S"
| 331.3454 | 6 | 0 | 8 | 436.9451 | 0.6548 | 8 | 23 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C8C84358AC64970E"
|
"OCC1=NC(=NO1)C2CCC2"
|
"85A10431A1C1A5EC_CDA5567061751265_6031_UN"
|
"85A10431A1C1A5EC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)C=C"
|
"C14H15NO3S"
| 277.3374 | 7 | 0 | 5 | 323.8129 | 0.5051 | 5 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"1767B05A4BEA536C"
|
"CC(CCO)C=C"
|
"C0E932960557EA6F_427C6FC1820AF95C_6031_UN"
|
"C0E932960557EA6F"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNC(=O)N3CCCC3"
|
"C16H19N3O4S"
| 349.4038 | 7 | 1 | 6 | 445.0385 | 0.7412 | 7 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"98BE89EBA895B855"
|
"OCCCNC(=O)N1CCCC1"
|
"036E20F679F5D6B6_5A17A5238CCFF38F_6031_UN"
|
"036E20F679F5D6B6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCF"
|
"C13H14FNO3S"
| 283.3169 | 8 | 0 | 6 | 293.0619 | 0.6695 | 6 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"80D54309A650B286"
|
"OCCCCCF"
|
"1168EAE8EA8DFE83_19AE93DA88A886BE_6031_UN"
|
"1168EAE8EA8DFE83"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CCNCC3"
|
"C14H14N2O3S"
| 290.3362 | 5 | 1 | 6 | 388.6153 | 0.5824 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C36C75F0A237C7B7"
|
"OCC1=CCNCC1"
|
"5957BC75EB1663C5_9237BADA87AE2FFF_6031_UN"
|
"5957BC75EB1663C5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(SC(=N3)C4CC4)Br"
|
"C15H11BrN2O3S2"
| 411.2875 | 6 | 0 | 7 | 454.4379 | 0.59 | 7 | 23 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"48F55CF0AD316EF6"
|
"OCC1=C(SC(=N1)C2CC2)Br"
|
"40E84D3FAC348BFA_AB61C1629A546C1C_6031_UN"
|
"40E84D3FAC348BFA"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(C3=CC=C(N)C=C3)CC4"
|
"C18H16N2O3S"
| 340.396 | 6 | 1 | 6 | 463.1802 | 0.513 | 6 | 24 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"71A32748B0CB2D15"
|
"NC1=CC=C(C=C1)C2(CC2)CO"
|
"4D689AA9C184907C_81711C23FDDE02FE_6031_UN"
|
"4D689AA9C184907C"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNC4(C3)CCOCC4"
|
"C17H20N2O4S"
| 348.416 | 5 | 1 | 7 | 457.8715 | 0.8047 | 7 | 24 | 3 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5BB3FA09D74143F7"
|
"OCC1CNC2(C1)CCOCC2"
|
"7DB807FED064F411_F8C55B0957B97562_6031_UN"
|
"7DB807FED064F411"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNC(=O)N3CCOCC3"
|
"C17H21N3O5S"
| 379.43 | 8 | 1 | 7 | 475.3147 | 0.6696 | 8 | 26 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2207BD237D26346B"
|
"OCCCCNC(=O)N1CCOCC1"
|
"A3D08909D02C8C93_A32CFCB03E2297B0_6031_UN"
|
"A3D08909D02C8C93"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CC=CC3"
|
"C14H14N2O3S"
| 290.3362 | 5 | 1 | 6 | 393.8803 | 0.5872 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"79EE1A9A14BDD6B9"
|
"NC1(CO)CC=CC1"
|
"E5A7641A0C193DDB_8DEB0D70A407FECE_6031_UN"
|
"E5A7641A0C193DDB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)OC(F)F"
|
"C16H11F2NO4S"
| 351.324 | 7 | 0 | 8 | 428.8816 | 0.6178 | 8 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5729EB5A8E98BFC7"
|
"OCC1=C(C=CC=C1)OC(F)F"
|
"C177700273349F1B_CDADE3C7419386FF_6031_UN"
|
"C177700273349F1B"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](CN)F"
|
"C11H11FN2O3S"
| 270.2779 | 6 | 1 | 7 | 295.4619 | 0.7692 | 7 | 18 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"176F05ED6B0CC7F6"
|
"NC[C@H](F)CO"
|
"6D309DC54FA12CAC_5B810B0C7DE94933_6031_UN"
|
"6D309DC54FA12CAC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=C(C=CC=C4)C(F)(F)F"
|
"C19H11F3N2O4S"
| 420.3621 | 6 | 0 | 10 | 582.1477 | 0.4878 | 10 | 29 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8143ED265776083A"
|
"OCC1=COC(=N1)C2=C(C=CC=C2)C(F)(F)F"
|
"FEED5F58EF3E22EB_DBFB0A88A574B9A0_6031_UN"
|
"FEED5F58EF3E22EB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=CC=C(C=C4)C(F)(F)F"
|
"C19H11F3N2O4S"
| 420.3621 | 6 | 0 | 10 | 574.1477 | 0.4878 | 10 | 29 | 4 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"0139ECA28FEBF8A9"
|
"OCC1=COC(=N1)C2=CC=C(C=C2)C(F)(F)F"
|
"6449522EAF155F59_596068599F2DBD88_6031_DP"
|
"6449522EAF155F59"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(OC)(C3)OC)CN"
|
"C16H20N2O5S"
| 352.4044 | 8 | 1 | 8 | 451.7487 | 0.5031 | 8 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"83A28E73B5B2FC81"
|
"COC1(CC(CO)(CNC(=O)OC(C)(C)C)C1)OC"
|
"4ED4FAB3BEAF35CC_68FC62BC58B9DCB0_6031_UN"
|
"4ED4FAB3BEAF35CC"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCC3)C4CO4"
|
"C15H15NO4S"
| 305.3478 | 6 | 0 | 6 | 414.4778 | 0.5312 | 6 | 21 | 4 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B23E849672269DB9"
|
"OCC1(CCC1)C2CO2"
|
"DC042A9A209EA639_3CE745D9D2D74050_6031_UN"
|
"DC042A9A209EA639"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCl)CN(C3)C4CC4"
|
"C16H17ClN2O3S"
| 352.8349 | 7 | 0 | 6 | 456.6063 | 0.4969 | 6 | 23 | 4 | 4 | 4 | 2 | 2 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"E625A3F3F8480159"
|
"OCC1(CCl)CN(C1)C2CC2"
|
"859F97FD0118EDAF_08C6F2DCF22DCC2D_6031_UN"
|
"859F97FD0118EDAF"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(C)(C3)OCC4"
|
"C16H17NO4S"
| 319.3746 | 5 | 0 | 6 | 451.4268 | 0.7607 | 6 | 22 | 3 | 5 | 4 | 2 | 3 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"D20414F6D8B28D24"
|
"CC12CC(CO)(C1)CCO2"
|
"CF0FEBC6FEDCE649_7A1D305196297924_6031_UN"
|
"CF0FEBC6FEDCE649"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(C(OC)=O)C=N3)C"
|
"C16H13N3O5S"
| 359.3558 | 7 | 0 | 9 | 494.3906 | 0.5983 | 9 | 25 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"A0DFD67BBCB6382D"
|
"COC(=O)C1=C(N=C(N=C1)CO)C"
|
"0009A35E6FBB013F_21BD211678C4A489_6031_UN"
|
"0009A35E6FBB013F"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)SCCC#C"
|
"C16H17NO3S2"
| 335.4352 | 8 | 0 | 6 | 432.352 | 0.4814 | 6 | 22 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"FB7FC73C525BE580"
|
"CC(C)(CO)SCCC#C"
|
"6EDAC1F33FAFBD77_193E49EF49256DFA_6031_UN"
|
"6EDAC1F33FAFBD77"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)N=C(S3)N4CCOCC4"
|
"C17H17N3O4S2"
| 391.459 | 6 | 0 | 9 | 494.6284 | 0.6042 | 9 | 26 | 4 | 4 | 4 | 3 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"C3FCAFC563BA2CF3"
|
"CC1=C(SC(=N1)N2CCOCC2)CO"
|
"CD59BB95D771B8B5_5BB6A091C81B122E_6031_UN"
|
"CD59BB95D771B8B5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(=O)N3CCCCC3"
|
"C16H19N3O4S"
| 349.4038 | 6 | 1 | 6 | 445.0385 | 0.7735 | 7 | 24 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"817446BBE2845327"
|
"OCCNC(=O)N1CCCCC1"
|
"064BFEC6B476AB95_E882F7570B361683_6031_UN"
|
"064BFEC6B476AB95"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCC3CCNCC3"
|
"C16H20N2O4S"
| 336.405 | 8 | 1 | 7 | 379.0917 | 0.7147 | 7 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"3240117D21A9578A"
|
"OCCOCC1CCNCC1"
|
"B456114DBEC015AD_B62C4AED29938951_6031_UN"
|
"B456114DBEC015AD"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC(=C(OC)C=C3C=C4)OC"
|
"C21H17NO5S"
| 395.429 | 7 | 0 | 7 | 534.9253 | 0.4906 | 7 | 28 | 3 | 4 | 4 | 4 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6CEEACC7030CC858"
|
"COC2=C(C=C1C=C(C=CC1=C2)CO)OC"
|
"505FF171974317B6_F963A3F8A7A31477_6031_UN"
|
"505FF171974317B6"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NSC=C3Br"
|
"C12H7BrN2O3S2"
| 371.2229 | 5 | 0 | 7 | 363.5941 | 0.6527 | 7 | 20 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"23A145D28D3C557E"
|
"OCC1=NSC=C1Br"
|
"69DDEEF95847EB57_55467EEA27D692D5_6031_UN"
|
"69DDEEF95847EB57"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC(C)(F)F)N"
|
"C13H14F2N2O3S"
| 316.322 | 7 | 1 | 8 | 373.3255 | 0.7661 | 8 | 21 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8F8498C00D49D3DC"
|
"CC(F)(F)CC(N)CO"
|
"1A9620B6F2FD1A32_5C90420985B5B3E3_6031_UN"
|
"1A9620B6F2FD1A32"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(C(OC)=O)C=C3C"
|
"C17H14N2O5S"
| 358.368 | 7 | 0 | 8 | 491.6587 | 0.6125 | 8 | 25 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8652A423AF2AF2EA"
|
"COC(=O)C1=NC=C(C(=C1)C)CO"
|
"8381893AE71AAAEB_11139DA2E69DF2E4_6031_UN"
|
"8381893AE71AAAEB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CNCC3(CCC3)O4"
|
"C16H18N2O4S"
| 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"
|
"CBD17B88CC02B3ED"
|
"OCC2CNCC1(CCC1)O2"
|
"6A18FC1881C66CE5_F124A6ED58871E35_6031_UN"
|
"6A18FC1881C66CE5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN=[N]#N)COC3"
|
"C13H12N4O4S"
| 320.3222 | 7 | 0 | 8 | 520.6234 | 0.3315 | 8 | 22 | 3 | 3 | 3 | 2 | 1 | 1 |
"azo_A(324)"
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"2BE640C772185F3C"
|
"OCC1(CN=[N]#N)COC1"
|
"C92BAEBD92C02A19_B67F70AF7CB1A9D4_6031_UN"
|
"C92BAEBD92C02A19"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(=O)N3CCCC3"
|
"C15H17N3O4S"
| 335.377 | 6 | 1 | 6 | 430.9451 | 0.7754 | 7 | 23 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"6CBD9685562EE8DD"
|
"OCCNC(=O)N1CCCC1"
|
"90F1CBD6D143BBAF_625D49226C72C42E_6031_UN"
|
"90F1CBD6D143BBAF"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC(=C3)Br)OCC(F)(F)F"
|
"C16H10BrF3N2O4S"
| 463.2252 | 7 | 0 | 10 | 516.5473 | 0.4979 | 10 | 27 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B89FAF0846ED8527"
|
"OCC1=C(N=CC(=C1)Br)OCC(F)(F)F"
|
"9620336EBF9DC552_5EAAFFEDEBB5AE5C_6031_UN"
|
"9620336EBF9DC552"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CSC)S"
|
"C12H13NO3S3"
| 315.4196 | 7 | 1 | 7 | 305.9442 | 0.5557 | 7 | 19 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"846819C7C12AEF55"
|
"CSCC(S)CO"
|
"A3BDE2CB040BAFB1_83BF9DAEF938FA2E_6031_UN"
|
"A3BDE2CB040BAFB1"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NO3)C(C)(C)C"
|
"C16H16N2O4S"
| 332.3734 | 6 | 0 | 7 | 428.7935 | 0.6563 | 7 | 23 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"597D7B84D3A7BB27"
|
"CC(C)(C)C1=NOC(=C1)CO"
|
"56BA4C807F3077E5_6A0D15460D308426_6031_UN"
|
"56BA4C807F3077E5"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=CC(=CC(=C3)Cl)Cl"
|
"C16H12Cl2N2O3S"
| 383.2484 | 7 | 1 | 6 | 422.1267 | 0.6421 | 6 | 24 | 3 | 3 | 3 | 3 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"B0CFF36C27AFC52F"
|
"OCCNC1=CC(=CC(=C1)Cl)Cl"
|
"26CD2C9428847CBB_51414B4FDDDD376A_6031_DP"
|
"26CD2C9428847CBB"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(CNC3)CN"
|
"C14H17N3O3S"
| 307.3666 | 7 | 2 | 7 | 378.4757 | 0.7073 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"8B83AD65F7427663"
|
"CC(C)(C)OC(=O)N1CC(CN)(CCO)C1"
|
"979342D8717F2C02_877AEC52195DF2F0_6031_UN"
|
"979342D8717F2C02"
|
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=CCCl"
|
"C12H10ClNO3S"
| 283.7289 | 6 | 0 | 5 | 313.6976 | 0.3685 | 5 | 18 | 2 | 2 | 2 | 2 | 0 | 0 |
""
| 6,031 |
"DAC2E62A2A9F4109"
|
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
|
"5DB80A7833C2B3F9"
|
"OCC=CCCl"
|