smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1
value | features stringclasses 12
values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCCN1C[C@H](O)[C@H](N(C)C[C@@H](F)C2CCCC2)C1 | 2,238,338,819 | CXGYENXQPGZQBC-KFWWJZLASA-N | 288.407 | 1.138 | 0 | 10 | CDAE | null | COCCN1C[C@@H](N(C)C[C@@H](F)C2CCCC2)[C@@H](O)C1 | false | CCCCC1CC(C)C(C(C)CC(C)C2CCCC2)C1 | C1CCC(CCNC2CCNC2)C1 | 288.407 | 77.5948 | 1.138 | 4 | 1 |
Cn1ncc(C[C@H]2COC(C)(C)C[C@H]2O)c1Cl | 2,013,378,861 | OZXMQPIIHYGHPD-VHSXEESVSA-N | 258.749 | 1.792 | 0 | 10 | CDAE | null | Cn1ncc(C[C@H]2COC(C)(C)C[C@H]2O)c1Cl | true | CC1CC(C)(C)CCC1CC1CCC(C)C1C | c1n[nH]cc1CC1CCCOC1 | 258.749 | 66.0668 | 1.792 | 4 | 1 |
O[C@@H]1CC[C@H]1CN[C@H]1CCCN[C@H]1C(F)(F)F | 2,303,901,508 | JVZNICWXUUWRBI-AXTSPUMRSA-N | 252.28 | 1.03 | 0 | 10 | CDAE | null | O[C@@H]1CC[C@H]1CN[C@H]1CCCN[C@H]1C(F)(F)F | true | CC1CCC1CCC1CCCCC1C(C)(C)C | C1CC(CNC2CCCNC2)C1 | 252.28 | 57.6012 | 1.0298 | 3 | 3 |
COC(OC)[C@](C)(CN)N1CCSCC[C@H]1C | 385,534,816 | BIGCEIVHBSYSAJ-PWSUYJOCSA-N | 262.419 | 1.15 | 0 | 10 | CDAE | null | COC(OC)[C@](C)(CN)N1CCSCC[C@H]1C | true | CCC(CC)C(C)(CC)C1CCCCCC1C | C1CNCCSC1 | 262.419 | 73.3754 | 1.1501 | 5 | 1 |
COCC1(CCN=c2ccc(C(N)=S)n[nH]2)CCCC1 | 2,150,593,295 | ZXCBDSJDEWKOJE-UHFFFAOYSA-N | 294.424 | 1.542 | 0 | 10 | CDAE | null | COCC1(CCN=c2ccc(C(N)=S)n[nH]2)CCCC1 | true | CCCC1(CCCC2CCC(C(C)C)CC2)CCCC1 | c1cn[nH]c(=NCCC2CCCC2)c1 | 294.424 | 82.2991 | 1.5415 | 4 | 2 |
C[C@H](CO[C@@H]1[C@H](N)CC(C)(C)C1(C)C)N1CCOCC1 | 2,186,736,645 | QREMPMIHERNIDI-MGPQQGTHSA-N | 284.444 | 1.876 | 0 | 10 | CDAE | null | C[C@H](CO[C@@H]1[C@H](N)CC(C)(C)C1(C)C)N1CCOCC1 | true | CC(CCC1C(C)CC(C)(C)C1(C)C)C1CCCCC1 | C1CCC(OCCN2CCOCC2)C1 | 284.444 | 81.7484 | 1.8757 | 4 | 1 |
CCc1cc(C(=O)N[C@@H](CN)C(F)(F)F)cc(Cl)n1 | 706,465,516 | KKTCQXDLEFJISZ-QMMMGPOBSA-N | 295.692 | 1.917 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N[C@@H](CN)C(F)(F)F)cc(Cl)n1 | true | CCC1CC(C)CC(C(C)CC(CC)C(C)(C)C)C1 | c1ccncc1 | 295.692 | 64.9886 | 1.9168 | 3 | 2 |
NC[C@H](C(=O)NC[C@H]1CCCSC1)C1CCOCC1 | 2,093,744,977 | QABPAMVWQYHTNL-YPMHNXCESA-N | 286.441 | 1.247 | 0 | 10 | CDAE | null | NC[C@H](C(=O)NC[C@H]1CCCSC1)C1CCOCC1 | true | CCC(C(C)CCC1CCCCC1)C1CCCCC1 | O=C(CC1CCOCC1)NCC1CCCSC1 | 286.441 | 79.1461 | 1.2473 | 4 | 2 |
C[C@@H]1CC[C@@](C)(C(=O)N[C@H](CCO)C(=O)O)C1(C)C | 699,020,560 | FXLMCOGLSJETGH-RULNRJAQSA-N | 271.357 | 1.401 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@](C)(C(=O)N[C@H](CCO)C(=O)O)C1(C)C | true | CCCC(CC(C)C1(C)CCC(C)C1(C)C)C(C)C | C1CCCC1 | 271.357 | 71.5553 | 1.4006 | 3 | 3 |
CC(C)N1CCC[C@H](N(C)[C@@H]2COCC[C@H]2C)C1=O | 2,096,254,793 | DSEGUHMLSUCNIA-HZSPNIEDSA-N | 268.401 | 1.743 | 0 | 10 | CDAE | null | CC(C)N1CCC[C@H](N(C)[C@@H]2COCC[C@H]2C)C1=O | true | CC(C)C1CCCC(C(C)C2CCCCC2C)C1C | O=C1NCCCC1NC1CCCOC1 | 268.401 | 76.022 | 1.7426 | 3 | 0 |
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCn2cncc21 | 857,991,453 | YFYOEADCMDSTGU-DGCLKSJQSA-N | 298.346 | 1.263 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCn2cncc21 | true | CC(CC(C)C1CCCCC1)C(C)CC1CCC2CCCC21 | O=C(CNC(=O)c1ccccc1)NC1CCn2cncc21 | 298.346 | 81.0979 | 1.2626 | 4 | 2 |
N[C@@H]1COC[C@H]1[C@@H](O)c1cccc(OC2CC2)c1F | 702,381,302 | KUROJSOCKFEEBE-GYSYKLTISA-N | 267.3 | 1.374 | 0 | 10 | CDAE | null | N[C@@H]1COC[C@H]1[C@@H](O)c1cccc(OC2CC2)c1F | true | CC1CCCC1C(C)C1CCCC(CC2CC2)C1C | c1cc(CC2CCOC2)cc(OC2CC2)c1 | 267.3 | 67.2942 | 1.374 | 4 | 2 |
CN(CC1CCN(CCN)CC1)[C@@H]1CCOC(C)(C)C1 | 2,161,585,057 | KHIKHFBQQMZOEE-OAHLLOKOSA-N | 283.46 | 1.547 | 0 | 10 | CDAE | null | CN(CC1CCN(CCN)CC1)[C@@H]1CCOC(C)(C)C1 | true | CCCC1CCC(CC(C)C2CCCC(C)(C)C2)CC1 | C1CC(CNC2CCOCC2)CCN1 | 283.46 | 83.9014 | 1.5465 | 4 | 1 |
CC1(C)CC(CNC[C@@H]2C[C@@H]3C[C@H]2[C@H](O)[C@@H]3O)C1 | 2,309,751,912 | XSXQPEORPSMDHN-ITGHMWBKSA-N | 253.386 | 1.39 | 0 | 10 | CDAE | null | CC1(C)CC(CNC[C@@H]2C[C@@H]3C[C@H]2[C@H](O)[C@@H]3O)C1 | true | CC1C2CC(CCCC3CC(C)(C)C3)C(C2)C1C | C1CC(CNCC2CC3CCC2C3)C1 | 253.386 | 71.0923 | 1.39 | 3 | 3 |
CS[C@H]1C[C@H](CN[C@]2(C(=O)O)COC[C@@H]2C)C1 | 2,305,575,627 | HAKKUCLMKLBXCO-QFOLPQNPSA-N | 259.371 | 1.207 | 0 | 10 | CDAE | null | CS[C@H]1C[C@H](CN[C@]2(C(=O)O)COC[C@@H]2C)C1 | true | CCC1CC(CCC2(C(C)C)CCCC2C)C1 | C1CC(CNC2CCOC2)C1 | 259.371 | 68.3795 | 1.2073 | 4 | 2 |
CC[C@@H]1CC[C@@H]1N(C)[C@]1(C(=O)O)[C@@H]2CNC[C@H]1C2 | 2,324,409,632 | LGRUCWSDACDUMP-JLDUMIBSSA-N | 252.358 | 1.17 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H]1N(C)[C@]1(C(=O)O)[C@@H]2CNC[C@H]1C2 | true | CCC1CCC1C(C)C1(C(C)C)C2CCCC1C2 | C1CC(NC2C3CNCC2C3)C1 | 252.358 | 69.3995 | 1.1695 | 3 | 2 |
CC[C@@H](O)[C@@H](C)NC(=O)C=Cc1ccccc1OC | 1,911,983,191 | WVGMQYJRZZXOEO-DGCLKSJQSA-N | 263.337 | 1.984 | 0 | 10 | CDAE | null | CC[C@@H](O)[C@@H](C)NC(=O)C=Cc1ccccc1OC | true | CCC(C)C(C)CC(C)CCC1CCCCC1CC | c1ccccc1 | 263.337 | 75.9305 | 1.984 | 3 | 2 |
CC(C)CCS(=O)(=O)N(C)C[C@H](N)C(C)C | 1,979,846,494 | JIRKSMLFOPRNAL-NSHDSACASA-N | 250.408 | 1.277 | 0 | 10 | CDAE | null | CC(C)CCS(=O)(=O)N(C)C[C@H](N)C(C)C | true | CC(C)CCC(C)(C)C(C)CC(C)C(C)C | 250.408 | 68.6852 | 1.2774 | 3 | 1 | |
CC(C)N(CC(F)F)S(=O)(=O)C[C@@H](C)C(N)=S | 2,001,565,262 | ISECOLJIADKBNO-SSDOTTSWSA-N | 288.385 | 1.214 | 0 | 10 | CDAE | null | CC(C)N(CC(F)F)S(=O)(=O)C[C@@H](C)C(N)=S | true | CC(C)CC(C(C)C)C(C)(C)CC(C)C(C)C | 288.385 | 67.5822 | 1.2139 | 3 | 1 | |
CC1(C)C[C@](CC[C@H]2CCCCO2)(OCC(=O)O)CN1 | 2,292,011,955 | QQVYMKHRNXCJBJ-DOMZBBRYSA-N | 285.384 | 1.948 | 0 | 10 | CDAE | null | CC1(C)C[C@](CC[C@H]2CCCCO2)(OCC(=O)O)CN1 | true | CC(C)CCC1(CCC2CCCCC2)CCC(C)(C)C1 | C1CCC(CCC2CCNC2)OC1 | 285.384 | 75.8425 | 1.9476 | 4 | 2 |
O=S(=O)(CC1CCCC1)N1C[C@@H]2C[C@H](C[C@H]2O)C1 | 1,965,850,907 | KNCYHERKPIHOKX-FRRDWIJNSA-N | 273.398 | 1.209 | 0 | 10 | CDAE | null | O=S(=O)(CC1CCCC1)N1C[C@@H]2C[C@@H](C1)[C@H](O)C2 | false | CC1CC2CC1CC(C(C)(C)CC1CCCC1)C2 | O=S(=O)(CC1CCCC1)N1CC2CCC(C2)C1 | 273.398 | 69.5386 | 1.2091 | 3 | 1 |
O=C(O)[C@@]1(OC2CC(CF)C2)CCN[C@@H](C(F)(F)F)C1 | 2,294,630,689 | XCCNRPOCCRUQAI-RSWAIMACSA-N | 299.264 | 1.889 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(OC2CC(CF)C2)CCN[C@@H](C(F)(F)F)C1 | true | CCC1CC(CC2(C(C)C)CCCC(C(C)(C)C)C2)C1 | C1CC(OC2CCNCC2)C1 | 299.264 | 61.0185 | 1.8888 | 3 | 2 |
NC(=S)CC1CN(C(=O)c2cnc3ccccc3c2)C1 | 2,186,376,892 | VGKNJGYAKBCZQO-UHFFFAOYSA-N | 285.372 | 1.983 | 0 | 10 | CDAE | null | NC(=S)CC1CN(C(=O)c2cnc3ccccc3c2)C1 | true | CC(C)CC1CC(C(C)C2CCC3CCCCC3C2)C1 | O=C(c1cnc2ccccc2c1)N1CCC1 | 285.372 | 82.5389 | 1.983 | 3 | 1 |
C[C@](N)(C(=O)N1CCC[C@@H]1C(=O)O)C1CCCCC1 | 2,139,288,534 | MMYADJYERKRQAF-BXUZGUMPSA-N | 268.357 | 1.36 | 0 | 10 | CDAE | null | C[C@](N)(C(=O)N1CCC[C@@H]1C(=O)O)C1CCCCC1 | true | CC(C)C1CCCC1C(C)C(C)(C)C1CCCCC1 | O=C(CC1CCCCC1)N1CCCC1 | 268.357 | 71.5382 | 1.3597 | 3 | 2 |
C[C@H](O)Cc1nc(C[C@H]2CC3(CCC3)CO2)no1 | 2,047,747,015 | GIGUUFPCOYVGQH-UWVGGRQHSA-N | 252.314 | 1.495 | 0 | 10 | CDAE | null | C[C@H](O)Cc1nc(C[C@H]2CC3(CCC3)CO2)no1 | true | CC(C)CC1CCC(CC2CCC3(CCC3)C2)C1 | c1nc(CC2CC3(CCC3)CO2)no1 | 252.314 | 64.0278 | 1.4946 | 5 | 1 |
O=C(O)[C@@H]1CN([C@@H]2CCCC23CCOCC3)CCO1 | 305,975,045 | HERMIXBNDFQZLD-NWDGAFQWSA-N | 269.341 | 1.121 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CN([C@@H]2CCCC23CCOCC3)CCO1 | true | CC(C)C1CCCC(C2CCCC23CCCCC3)C1 | C1CC(N2CCOCC2)C2(C1)CCOCC2 | 269.341 | 69.0738 | 1.1211 | 4 | 1 |
C[C@H](C(=O)NCCC(=O)NC(C)(C)C)c1cncnc1 | 629,956,182 | FPYACBUNYJUJFF-JTQLQIEISA-N | 278.356 | 1.001 | 0 | 10 | CDAE | null | C[C@H](C(=O)NCCC(=O)NC(C)(C)C)c1cncnc1 | true | CC(CCCC(C)C(C)C1CCCCC1)CC(C)(C)C | c1cncnc1 | 278.356 | 75.9694 | 1.0011 | 4 | 2 |
CCOC1CC(CC(=O)N(C)Cc2[nH]cnc2C)C1 | 1,913,119,012 | OIZCMSIATIIJNL-UHFFFAOYSA-N | 265.357 | 1.882 | 0 | 10 | CDAE | null | CCOC1CC(CC(=O)N(C)Cc2[nH]cnc2C)C1 | true | CCCC1CC(CC(C)C(C)CC2CCCC2C)C1 | O=C(CC1CCC1)NCc1cnc[nH]1 | 265.357 | 72.5537 | 1.88172 | 3 | 1 |
NC[C@H]1CCN1C1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 | 1,934,335,489 | GBSHQQUIVFQJTP-YESZJQIVSA-N | 285.435 | 1.93 | 0 | 10 | CDAE | null | NC[C@H]1CCN1C1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 | true | CCC1CCC1C1C2CCC1CC(CC1CCCCC1)C2 | c1ccc(CN2CC3CCC(C2)C3N2CCC2)cc1 | 285.435 | 85.8864 | 1.93 | 3 | 1 |
C[C@@H]1[C@@H](NCCS(=O)(=O)C(F)(F)F)CC1(C)C | 2,302,083,823 | RNSLFAXGNOEEQQ-SFYZADRCSA-N | 273.32 | 1.945 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](NCCS(=O)(=O)C(F)(F)F)CC1(C)C | true | CC1C(CCCC(C)(C)C(C)(C)C)CC1(C)C | C1CCC1 | 273.32 | 59.1945 | 1.9452 | 3 | 1 |
CC1CC(CS(=O)(=O)N[C@@H]2CCC[C@H]2CO)C1 | 1,940,692,634 | YIWZXLWDMUHJNW-MMVSWEMESA-N | 261.387 | 1.113 | 0 | 10 | CDAE | null | CC1CC(CS(=O)(=O)N[C@@H]2CCC[C@H]2CO)C1 | true | CCC1CCCC1CC(C)(C)CC1CC(C)C1 | O=S(=O)(CC1CCC1)NC1CCCC1 | 261.387 | 67.0253 | 1.1129 | 3 | 2 |
C[C@@H](N[C@]1(C(=O)O)CCCC12CNC2)c1ccoc1 | 2,348,760,157 | BSLZSLDFPFMBJA-YGRLFVJLSA-N | 264.325 | 1.527 | 0 | 10 | CDAE | null | C[C@@H](N[C@]1(C(=O)O)CCCC12CNC2)c1ccoc1 | true | CC(CC1(C(C)C)CCCC12CCC2)C1CCCC1 | c1cc(CNC2CCCC23CNC3)co1 | 264.325 | 69.7792 | 1.5271 | 4 | 3 |
C[C@@H]1OCCN[C@H]1C(=O)N[C@H]1C[C@@H]2CCCCC[C@@H]2C1 | 1,967,355,043 | LHBGYNSZTWKQRV-SBJFKYEJSA-N | 280.412 | 1.838 | 0 | 10 | CDAE | null | C[C@@H]1OCCN[C@H]1C(=O)N[C@@H]1C[C@H]2CCCCC[C@H]2C1 | false | CC1CCCCC1C(C)CC1CC2CCCCCC2C1 | O=C(NC1CC2CCCCCC2C1)C1COCCN1 | 280.412 | 78.4344 | 1.8384 | 3 | 2 |
C[C@@H]1OCC[C@@H]1CCN(C)c1cc(NN)cnn1 | 2,075,515,289 | NFNFHPLUWXAWCJ-UWVGGRQHSA-N | 251.334 | 1.014 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1CCN(C)c1cc(NN)cnn1 | true | CCC1CCCC(C(C)CCC2CCCC2C)C1 | c1cnnc(NCCC2CCOC2)c1 | 251.334 | 71.2501 | 1.0135 | 6 | 2 |
Cc1nc(C2(NC[C@H]3CCCN3)CCCC2)no1 | 903,458,524 | CCCNIFPQEPCTMD-LLVKDONJSA-N | 250.346 | 1.489 | 0 | 10 | CDAE | null | Cc1nc(C2(NC[C@H]3CCCN3)CCCC2)no1 | true | CC1CCC(C2(CCC3CCCC3)CCCC2)C1 | c1nc(C2(NCC3CCCN3)CCCC2)no1 | 250.346 | 68.2084 | 1.48892 | 5 | 2 |
COCCOCC[C@H](N)c1c(OC)cccc1N(C)C | 2,207,019,396 | IRXAJGAMQZPGDJ-LBPRGKRZSA-N | 282.384 | 1.814 | 0 | 10 | CDAE | null | COCCOCC[C@H](N)c1c(OC)cccc1N(C)C | true | CCCCCCCC(C)C1C(CC)CCCC1C(C)C | c1ccccc1 | 282.384 | 81.5614 | 1.8141 | 5 | 1 |
Cc1nnc(CN[C@](C(=O)O)(C(C)C)C2CC2)n1C | 2,348,417,130 | XKMNLQDBSPMJOF-CYBMUJFWSA-N | 266.345 | 1.103 | 0 | 10 | CDAE | null | Cc1nnc(CN[C@](C(=O)O)(C(C)C)C2CC2)n1C | true | CC1CCC(CCC(C(C)C)(C(C)C)C2CC2)C1C | c1nnc(CNCC2CC2)[nH]1 | 266.345 | 70.5085 | 1.10252 | 5 | 2 |
CCN[C@](C)(C[C@H](C)N(C)[C@@H](C)CC(C)C)C(N)=O | 84,348,287 | FHAZPEBOIGVMFZ-KCQAQPDRSA-N | 271.449 | 1.985 | 0 | 10 | CDAE | null | CCN[C@](C)(C[C@H](C)N(C)[C@@H](C)CC(C)C)C(N)=O | true | CCCC(C)(CC(C)C(C)C(C)CC(C)C)C(C)C | 271.449 | 82.0351 | 1.9849 | 3 | 2 | |
CCC[C@@H]1CNCC[C@H]1N1CC(N(C)C(=O)CC)C1 | 2,352,390,019 | GHUFEPDZQMVULE-TZMCWYRMSA-N | 267.417 | 1.317 | 0 | 10 | CDAE | null | CCC[C@@H]1CNCC[C@H]1N1CC(N(C)C(=O)CC)C1 | true | CCCC1CCCCC1C1CC(C(C)C(C)CC)C1 | C1CN(C2CCNCC2)C1 | 267.417 | 78.0947 | 1.3172 | 3 | 1 |
O=C(Cc1ccc(F)cc1F)[C@H]1CCn2ncnc2C1 | 2,165,270,996 | BVSWQKVPANVLCB-JTQLQIEISA-N | 277.274 | 1.931 | 0 | 10 | CDAE | null | O=C(Cc1ccc(F)cc1F)[C@H]1CCn2ncnc2C1 | true | CC1CCC(CC(C)C2CCC3CCCC3C2)C(C)C1 | O=C(Cc1ccccc1)C1CCn2ncnc2C1 | 277.274 | 66.902 | 1.9305 | 4 | 0 |
OCCNCCN1C[C@H]2CCC[C@@]2(C(F)(F)F)C1 | 2,218,329,967 | FNIWKXGLTBDEDU-GHMZBOCLSA-N | 266.307 | 1.233 | 0 | 10 | CDAE | null | OCCNCCN1C[C@H]2CCC[C@@]2(C(F)(F)F)C1 | true | CCCCCCC1CC2CCCC2(C(C)(C)C)C1 | C1CC2CNCC2C1 | 266.307 | 62.2245 | 1.2327 | 3 | 2 |
CC1=CC[C@@](C)(C(=O)OCCNS(C)(=O)=O)CC1 | 850,096,309 | LGHOPHVTSPGSAE-GFCCVEGCSA-N | 275.37 | 1.215 | 0 | 10 | CDAE | null | CC1=CC[C@@](C)(C(=O)OCCNS(C)(=O)=O)CC1 | true | CC1CCC(C)(C(C)CCCCC(C)(C)C)CC1 | C1=CCCCC1 | 275.37 | 69.5205 | 1.2153 | 4 | 1 |
COCCNCc1cn(C[C@H]2CCC(F)(F)C2)nn1 | 386,554,041 | LQGPQFKIRUGXHE-JTQLQIEISA-N | 274.315 | 1.45 | 0 | 10 | CDAE | null | COCCNCc1cn(C[C@H]2CCC(F)(F)C2)nn1 | true | CCCCCCC1CCC(CC2CCC(C)(C)C2)C1 | c1cn(CC2CCCC2)nn1 | 274.315 | 65.8927 | 1.4495 | 5 | 1 |
CO[C@@H]1C[C@H]1CN[C@](C)(C[C@H]1CCCO1)C(=O)O | 2,326,516,882 | LHMRWXFITZSMPP-SBFPOUOMSA-N | 257.33 | 1.023 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H]1CN[C@](C)(C[C@H]1CCCO1)C(=O)O | true | CCC1CC1CCC(C)(CC1CCCC1)C(C)C | C1COC(CCNCC2CC2)C1 | 257.33 | 66.5385 | 1.0233 | 4 | 2 |
C[C@H](N(C)C(=O)c1cc(=N)[nH]n1C)C(C)(C)C(F)(F)F | 2,193,163,373 | QLSFBUVALUVOOM-ZETCQYMHSA-N | 292.305 | 1.882 | 0 | 10 | CDAE | null | C[C@H](N(C)C(=O)c1cc(=N)[nH]n1C)C(C)(C)C(F)(F)F | true | CC1CC(C)C(C(C)C(C)C(C)C(C)(C)C(C)(C)C)C1 | N=c1cc[nH][nH]1 | 292.305 | 67.0099 | 1.88167 | 3 | 2 |
Cc1c[nH]c2ccccc2c1=N[C@H]1COC(C)(C)[C@@H]1N | 2,199,463,834 | NVIXFHZWQKMAFN-DZGCQCFKSA-N | 271.364 | 1.882 | 0 | 10 | CDAE | null | Cc1c[nH]c2ccccc2c1=N[C@H]1COC(C)(C)[C@@H]1N | true | CC1CCC2CCCCC2C1CC1CCC(C)(C)C1C | c1ccc2c(=NC3CCOC3)cc[nH]c2c1 | 271.364 | 80.3931 | 1.88172 | 3 | 2 |
C[C@H]1CN(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)C[C@H]1F | 2,328,859,559 | BIMGYSBAPQPZSD-XWLWVQCSSA-N | 270.304 | 1.405 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)C[C@H]1F | true | CC(C)C1CCCC(CC(C)C2CC(C)C(C)C2)C1 | O=C(NC1C=CCCC1)N1CCCC1 | 270.304 | 67.4525 | 1.4052 | 2 | 2 |
CCOC(=O)c1cnc(N[C@]2(C)CCC[C@@H]2O)nc1C | 1,876,371,105 | KINBMOKYYXFRHO-SMDDNHRTSA-N | 279.34 | 1.677 | 0 | 10 | CDAE | null | CCOC(=O)c1cnc(N[C@]2(C)CCC[C@@H]2O)nc1C | true | CCCC(C)C1CCC(CC2(C)CCCC2C)CC1C | c1cnc(NC2CCCC2)nc1 | 279.34 | 74.611 | 1.67712 | 6 | 2 |
CO[C@@H](CNCc1ncnn1CC(C)C)C(C)C | 381,107,268 | BIADUVZDGABXPE-LBPRGKRZSA-N | 254.378 | 1.695 | 0 | 10 | CDAE | null | CO[C@@H](CNCc1ncnn1CC(C)C)C(C)C | true | CCC(CCCC1CCCC1CC(C)C)C(C)C | c1nc[nH]n1 | 254.378 | 72.2017 | 1.6947 | 5 | 1 |
Cc1nc(COc2ccc3c(c2)CC[C@H]3N)n(C)n1 | 689,488,743 | OMIFDJCDDKCMFE-CYBMUJFWSA-N | 258.325 | 1.649 | 0 | 10 | CDAE | null | Cc1nc(COc2ccc3c(c2)CC[C@H]3N)n(C)n1 | true | CC1CC(C)C(CCC2CCC3C(C)CCC3C2)C1 | c1n[nH]c(COc2ccc3c(c2)CCC3)n1 | 258.325 | 71.7634 | 1.64852 | 5 | 1 |
COc1cc(C(=O)[C@@H]2C[C@H]3C[C@H]3CO2)c(F)cn1 | 2,034,279,460 | YFPOSEAMKKBWSW-FYBVGQRMSA-N | 251.257 | 1.837 | 0 | 10 | CDAE | null | COc1cc(C(=O)[C@@H]2C[C@H]3C[C@H]3CO2)c(F)cn1 | true | CCC1CCC(C)C(C(C)C2CCC3CC3C2)C1 | O=C(c1ccncc1)C1CC2CC2CO1 | 251.257 | 61.0315 | 1.837 | 4 | 0 |
CCc1nnc([C@@]2(N)CO[C@@]3(CCCOC3)C2)s1 | 2,058,584,922 | YGSDUSNFYYLKMU-RYUDHWBXSA-N | 269.37 | 1.224 | 0 | 10 | CDAE | null | CCc1nnc([C@@]2(N)CO[C@@]3(CCCOC3)C2)s1 | true | CCC1CCC(C2(C)CCC3(CCCCC3)C2)C1 | c1nnc(C2COC3(CCCOC3)C2)s1 | 269.37 | 68.5054 | 1.224 | 6 | 1 |
CN[C@](C)(CN(C)C[C@H]1COC2(CCC2)C1)C(=O)OC | 2,284,779,915 | MHRBJBJVMWNLOJ-GXTWGEPZSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | CN[C@](C)(CN(C)C[C@H]1COC2(CCC2)C1)C(=O)OC | true | CCC(C)C(C)(CC)CC(C)CC1CCC2(CCC2)C1 | C1COC2(C1)CCC2 | 284.4 | 77.6187 | 1.0285 | 5 | 1 |
Clc1cc(NCCCCc2nn[nH]n2)cnn1 | 2,014,261,916 | SEBTYVDXAKMBAS-UHFFFAOYSA-N | 253.697 | 1.078 | 0 | 10 | CDAE | null | Clc1cc(NCCCCc2nn[nH]n2)cnn1 | true | CC1CCCC(CCCCCC2CCCC2)C1 | c1cc(NCCCCc2nn[nH]n2)cnn1 | 253.697 | 62.6474 | 1.0779 | 6 | 2 |
O=C([C@@H]1[C@H]2CC[C@H]1NC2)N(CCO)C1CCCCC1 | 2,107,511,562 | PMQBOKNFFYQQJA-IACUBPJLSA-N | 266.385 | 1.138 | 0 | 10 | CDAE | null | O=C([C@@H]1[C@H]2CC[C@H]1NC2)N(CCO)C1CCCCC1 | true | CCCC(C1CCCCC1)C(C)C1C2CCC1CC2 | O=C(NC1CCCCC1)C1C2CCC1NC2 | 266.385 | 73.6765 | 1.138 | 3 | 2 |
CCNC[C@@H](C)N1CCO[C@@H](CC(F)(F)F)C1 | 698,126,054 | JWSLWIPUAXIFCY-ZJUUUORDSA-N | 254.296 | 1.638 | 0 | 10 | CDAE | null | CCNC[C@@H](C)N1CCO[C@@H](CC(F)(F)F)C1 | true | CCCCC(C)C1CCCC(CC(C)(C)C)C1 | C1COCCN1 | 254.296 | 59.9907 | 1.6376 | 3 | 1 |
CCn1cccc1C(=O)N[C@H](C)CN(C)[C@@H](C)COC | 1,401,799,933 | HTXUYIUAQNHCFE-OLZOCXBDSA-N | 281.4 | 1.593 | 0 | 10 | CDAE | null | CCn1cccc1C(=O)N[C@H](C)CN(C)[C@@H](C)COC | true | CCCC(C)C(C)CC(C)CC(C)C1CCCC1CC | c1cc[nH]c1 | 281.4 | 81.0022 | 1.593 | 4 | 1 |
COC(=O)CCOc1nn(C)c2ccc(O)cc12 | 260,482,552 | URNJELLBYNWOKU-UHFFFAOYSA-N | 250.254 | 1.221 | 0 | 10 | CDAE | null | COC(=O)CCOc1nn(C)c2ccc(O)cc12 | true | CCC(C)CCCC1CC(C)C2CCC(C)CC12 | c1ccc2[nH]ncc2c1 | 250.254 | 64.5068 | 1.2208 | 6 | 1 |
Cc1noc(C)c1C(=O)N1CCSC12CCOCC2 | 1,851,473,411 | RHOIOKJJLICBFE-UHFFFAOYSA-N | 282.365 | 1.987 | 0 | 10 | CDAE | null | Cc1noc(C)c1C(=O)N1CCSC12CCOCC2 | true | CC1CCC(C)C1C(C)C1CCCC12CCCCC2 | O=C(c1cnoc1)N1CCSC12CCOCC2 | 282.365 | 72.2555 | 1.98714 | 5 | 0 |
O=Cc1cccc(F)c1N1CC[C@@]2(CCCS2(=O)=O)C1 | 708,998,536 | CSBRQJZVCRWQFC-AWEZNQCLSA-N | 297.351 | 1.796 | 0 | 10 | CDAE | null | O=Cc1cccc(F)c1N1CC[C@@]2(CCCS2(=O)=O)C1 | true | CCC1CCCC(C)C1C1CCC2(CCCC2(C)C)C1 | O=S1(=O)CCCC12CCN(c1ccccc1)C2 | 297.351 | 74.3693 | 1.7957 | 4 | 0 |
CCCN[C@@H](C)c1nnnn1[C@H](COCC)C(C)C | 233,115,064 | WDFZBZPJJSCACL-NWDGAFQWSA-N | 269.393 | 1.967 | 0 | 10 | CDAE | null | CCCN[C@@H](C)c1nnnn1[C@H](COCC)C(C)C | true | CCCCC(C)C1CCCC1C(CCCC)C(C)C | c1nnn[nH]1 | 269.393 | 74.8937 | 1.9673 | 6 | 1 |
CCO[C@@H]1CN([C@@H]2CCOCC[C@H]2CC)C[C@H]1C(=O)O | 2,165,417,877 | JVUAHDYQNXDWET-AAVRWANBSA-N | 285.384 | 1.613 | 0 | 10 | CDAE | null | CCO[C@@H]1CN([C@@H]2CCOCC[C@H]2CC)C[C@H]1C(=O)O | true | CCCC1CC(C2CCCCCC2CC)CC1C(C)C | C1COCCC(N2CCCC2)C1 | 285.384 | 75.7348 | 1.6131 | 4 | 1 |
COc1cccc(O[C@]2(C(=O)O)CCN(C3CC3)C2)c1 | 2,145,024,249 | FRRPWHKLDWEQQF-OAHLLOKOSA-N | 277.32 | 1.766 | 0 | 10 | CDAE | null | COc1cccc(O[C@]2(C(=O)O)CCN(C3CC3)C2)c1 | true | CCC1CCCC(CC2(C(C)C)CCC(C3CC3)C2)C1 | c1ccc(OC2CCN(C3CC3)C2)cc1 | 277.32 | 73.2008 | 1.7655 | 4 | 1 |
C[C@@H](Cc1ccccc1)C(=O)OCCN1CCOCC1 | 747,701,390 | PMCAXRLDGHCCJN-AWEZNQCLSA-N | 277.364 | 1.741 | 0 | 10 | CDAE | null | C[C@@H](Cc1ccccc1)C(=O)OCCN1CCOCC1 | true | CC(CCCC1CCCCC1)C(C)CC1CCCCC1 | O=C(CCc1ccccc1)OCCN1CCOCC1 | 277.364 | 77.528 | 1.7406 | 4 | 0 |
O=C(N1CCN([C@@H]2CCNC2)CC1)C1(CC2CC2)CC1 | 2,189,862,374 | VTSHDAIBRXCIEC-CQSZACIVSA-N | 277.412 | 1.073 | 0 | 10 | CDAE | null | O=C(N1CCN([C@@H]2CCNC2)CC1)C1(CC2CC2)CC1 | true | CC(C1CCC(C2CCCC2)CC1)C1(CC2CC2)CC1 | O=C(N1CCN(C2CCNC2)CC1)C1(CC2CC2)CC1 | 277.412 | 78.4357 | 1.0728 | 3 | 1 |
C[C@@](CN)(NC(=O)c1ccn(C(F)(F)F)n1)C1CC1 | 2,277,815,110 | YQHVCWNGBITOKY-JTQLQIEISA-N | 276.262 | 1.217 | 0 | 10 | CDAE | null | C[C@@](CN)(NC(=O)c1ccn(C(F)(F)F)n1)C1CC1 | true | CCC(C)(CC(C)C1CCC(C(C)(C)C)C1)C1CC1 | O=C(NCC1CC1)c1cc[nH]n1 | 276.262 | 61.1746 | 1.2166 | 4 | 2 |
O[C@H]([C@@H]1CC[C@@H]2CNC[C@@H]2O1)[C@@H]1[C@H]2CCCCC[C@H]21 | 2,273,702,094 | FXQNBAULJPFMDB-VVWBZEEOSA-N | 265.397 | 1.941 | 0 | 10 | CDAE | null | O[C@@H]([C@H]1[C@@H]2CCCCC[C@@H]21)[C@@H]1CC[C@@H]2CNC[C@@H]2O1 | false | CC(C1CCC2CCCC2C1)C1C2CCCCCC21 | C1CCC2C(CC1)C2CC1CCC2CNCC2O1 | 265.397 | 73.8165 | 1.9406 | 3 | 2 |
C[C@H](CO[C@@]1(C(=O)O)CCN[C@H]1C1CC1)C1CC1 | 2,067,942,137 | KPNQBPXJSVGJTJ-LQJRIPTKSA-N | 253.342 | 1.644 | 0 | 10 | CDAE | null | C[C@H](CO[C@@]1(C(=O)O)CCN[C@H]1C1CC1)C1CC1 | true | CC(CCC1(C(C)C)CCCC1C1CC1)C1CC1 | C1CC(OCCC2CC2)C(C2CC2)N1 | 253.342 | 67.3385 | 1.6444 | 3 | 2 |
COC[C@@H]1CC[C@@H](Cn2cc(C3(O)CCC3)nn2)C1 | 2,125,468,080 | IFEPQKYQVAZKFC-VXGBXAGGSA-N | 265.357 | 1.712 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@@H](Cn2cc(C3(O)CCC3)nn2)C1 | true | CCCC1CCC(CC2CCC(C3(C)CCC3)C2)C1 | c1c(C2CCC2)nnn1CC1CCCC1 | 265.357 | 70.4768 | 1.7123 | 5 | 1 |
CC(C)C1CC(N(C)C[C@@H](C)N2CCNCC2)C1 | 2,056,696,848 | KACHBNWEHHBEEB-WLYUNCDWSA-N | 253.434 | 1.647 | 0 | 10 | CDAE | null | CC(C)C1CC(N(C)C[C@@H](C)N2CCNCC2)C1 | true | CC(C)C1CC(C(C)CC(C)C2CCCCC2)C1 | C1CC(NCCN2CCNCC2)C1 | 253.434 | 77.8847 | 1.6465 | 3 | 1 |
CC(C)OCCC[C@H](N)[C@]1(O)CCCN(C)CC1 | 2,030,989,609 | YDDKJDHZCOMAHT-KBPBESRZSA-N | 258.406 | 1.366 | 0 | 10 | CDAE | null | CC(C)OCCC[C@H](N)[C@]1(O)CCCN(C)CC1 | true | CC(C)CCCCC(C)C1(C)CCCC(C)CC1 | C1CCCNCC1 | 258.406 | 74.5952 | 1.3657 | 4 | 2 |
O=C(O)[C@@H]1[C@H]2C[C@H](NC(=O)N3C[C@@H]4CC[C@H]3C4)C[C@H]21 | 2,330,101,211 | TUHRLMWUJAPJGZ-ZSOJELSESA-N | 264.325 | 1.29 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@@H]2C[C@@H](NC(=O)N3C[C@@H]4CC[C@H]3C4)C[C@@H]21 | false | CC(C)C1C2CC(CC(C)C3CC4CCC3C4)CC21 | O=C(NC1CC2CC2C1)N1CC2CCC1C2 | 264.325 | 67.4945 | 1.2895 | 2 | 2 |
C/C=C(/C)C(=O)N(C)[C@@H](C)CNC(=O)c1coc(CC)n1 | 1,678,134,998 | ZICBSDATNLRRSN-YAEJEKNGSA-N | 293.367 | 1.78 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)N(C)[C@@H](C)CNC(=O)c1coc(CC)n1 | true | CCC1CCC(C(C)CCC(C)C(C)C(C)C(C)CC)C1 | c1cocn1 | 293.367 | 79.8772 | 1.7799 | 4 | 1 |
C[C@H]1CN(C(=O)c2ccc3ccccc3c2O)CC(=O)N1C | 282,060,140 | BALSTVDHQDHIBM-NSHDSACASA-N | 298.342 | 1.848 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)c2ccc3ccccc3c2O)CC(=O)N1C | true | CC1CC(C(C)C2CCC3CCCCC3C2C)CC(C)C1C | O=C1CN(C(=O)c2ccc3ccccc3c2)CCN1 | 298.342 | 83.7483 | 1.8481 | 3 | 1 |
O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1NS(=O)(=O)C1CC2(CCC2)C1 | 2,174,219,349 | RQGPGHWNGBWABQ-DDHJBXDOSA-N | 299.392 | 1.348 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1NS(=O)(=O)C1CC2(CCC2)C1 | true | CC(C)C1CC1C1CC1CC(C)(C)C1CC2(CCC2)C1 | O=S(=O)(NC1CC1C1CC1)C1CC2(CCC2)C1 | 299.392 | 72.4893 | 1.3477 | 3 | 2 |
CCC[C@H]1C[C@H]1C(=O)NCC1(O)CCSCC1 | 75,119,916 | FAEACOUHEHIBBJ-WDEREUQCSA-N | 257.399 | 1.797 | 0 | 10 | CDAE | null | CCC[C@H]1C[C@H]1C(=O)NCC1(O)CCSCC1 | true | CCCC1CC1C(C)CCC1(C)CCCCC1 | O=C(NCC1CCSCC1)C1CC1 | 257.399 | 71.0235 | 1.7969 | 3 | 2 |
CN(C[C@@H]1CCCCCO1)C(=O)[C@@H]1C=C[C@@H](N)C1 | 2,035,195,385 | VSODOHIPSBUPHT-UPJWGTAASA-N | 252.358 | 1.307 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCCCO1)C(=O)[C@@H]1C=C[C@@H](N)C1 | true | CC1CCC(C(C)C(C)CC2CCCCCC2)C1 | O=C(NCC1CCCCCO1)C1C=CCC1 | 252.358 | 71.0674 | 1.3074 | 3 | 1 |
CC1(C)[C@H](O)CCCN1c1cccc(F)c1C(=N)N | 1,887,806,544 | IZOOZELIZIHRJE-LLVKDONJSA-N | 265.332 | 1.849 | 0 | 10 | CDAE | null | CC1(C)[C@H](O)CCCN1c1cccc(F)c1C(=N)N | true | CC(C)C1C(C)CCCC1C1CCCC(C)C1(C)C | c1ccc(N2CCCCC2)cc1 | 265.332 | 74.0819 | 1.84947 | 3 | 3 |
CCCn1ncc(OC)c1[C@H](O)[C@]12CCNC[C@H]1C2 | 2,105,028,427 | QBHHAFVXRCJYRX-SWHYSGLUSA-N | 265.357 | 1.335 | 0 | 10 | CDAE | null | CCCn1ncc(OC)c1[C@H](O)[C@]12CCNC[C@H]1C2 | true | CCCC1CCC(CC)C1C(C)C12CCCCC1C2 | c1cc(CC23CCNCC2C3)[nH]n1 | 265.357 | 72.0565 | 1.3347 | 5 | 2 |
Cc1nnc(CCN2C[C@H]3CSC[C@@]3(C)C2)o1 | 1,620,647,072 | CEBJZSURPSQWLK-CMPLNLGQSA-N | 253.371 | 1.605 | 0 | 10 | CDAE | null | Cc1nnc(CCN2C[C@H]3CSC[C@@]3(C)C2)o1 | true | CC1CCC(CCC2CC3CCCC3(C)C2)C1 | c1nnc(CCN2CC3CSCC3C2)o1 | 253.371 | 68.101 | 1.60542 | 5 | 0 |
CCN(C[C@@H](C)C(=O)O)C(=O)[C@]12C[C@H](C[C@@H](C)O1)C2 | 2,342,647,924 | UXTJANYBEGGNJD-BIAAXOCRSA-N | 269.341 | 1.513 | 0 | 10 | CDAE | null | CCN(C[C@@H](C)C(=O)O)C(=O)[C@]12C[C@H](C[C@@H](C)O1)C2 | true | CCC(CC(C)C(C)C)C(C)C12CC(C)CC(C1)C2 | C1CC2CC(C2)O1 | 269.341 | 69.6728 | 1.5132 | 3 | 1 |
COc1nccc(N2CC[C@@](O)(C(C)C)C2)c1F | 2,219,608,898 | KVIWBUVKQYYMLZ-ZDUSSCGKSA-N | 254.305 | 1.827 | 0 | 10 | CDAE | null | COc1nccc(N2CC[C@@](O)(C(C)C)C2)c1F | true | CCC1CCCC(C2CCC(C)(C(C)C)C2)C1C | c1cc(N2CCCC2)ccn1 | 254.305 | 67.3648 | 1.8265 | 4 | 1 |
CSCCN1CCN(c2nc(C)c(C)cc2CO)CC1 | 2,186,281,025 | DSRLNKXYBTXHJF-UHFFFAOYSA-N | 295.452 | 1.676 | 0 | 10 | CDAE | null | CSCCN1CCN(c2nc(C)c(C)cc2CO)CC1 | true | CCCCC1CCC(C2CC(C)C(C)CC2CC)CC1 | c1ccc(N2CCNCC2)nc1 | 295.452 | 86.6688 | 1.67574 | 5 | 1 |
CN(C)c1nc(N)c(C(=O)NCC[C@@H]2CC2(F)F)s1 | 701,954,745 | GNMHIHAHSLEBIJ-ZCFIWIBFSA-N | 290.339 | 1.566 | 0 | 10 | CDAE | null | CN(C)c1nc(N)c(C(=O)NCC[C@@H]2CC2(F)F)s1 | true | CC(C)C1CC(C)C(C(C)CCCC2CC2(C)C)C1 | O=C(NCCC1CC1)c1cncs1 | 290.339 | 70.8576 | 1.5664 | 5 | 2 |
CCCNCc1cn(CCN2C[C@@H](C)C[C@@H]2CC)nn1 | 399,138,319 | SKNXNRRMIJLFBT-ZFWWWQNUSA-N | 279.432 | 1.898 | 0 | 10 | CDAE | null | CCCNCc1cn(CCN2C[C@@H](C)C[C@@H]2CC)nn1 | true | CCCCCC1CCC(CCC2CC(C)CC2CC)C1 | c1cn(CCN2CCCC2)nn1 | 279.432 | 81.4527 | 1.8981 | 5 | 1 |
O=C(NOCCOc1ccccc1)O[C@@H]1CCNC1 | 2,088,935,629 | JNYPIDFGNXDSEN-GFCCVEGCSA-N | 266.297 | 1.085 | 0 | 10 | CDAE | null | O=C(NOCCOc1ccccc1)O[C@@H]1CCNC1 | true | CC(CCCCCC1CCCCC1)CC1CCCC1 | O=C(NOCCOc1ccccc1)OC1CCNC1 | 266.297 | 68.7804 | 1.0851 | 5 | 2 |
CC1(C(=O)N2CCS[C@H](CCN)C2)CCOCC1 | 2,053,675,527 | ZSDGITBMKQYWSM-LLVKDONJSA-N | 272.414 | 1.096 | 0 | 10 | CDAE | null | CC1(C(=O)N2CCS[C@H](CCN)C2)CCOCC1 | true | CCCC1CCCC(C(C)C2(C)CCCCC2)C1 | O=C(C1CCOCC1)N1CCSCC1 | 272.414 | 74.6574 | 1.0959 | 4 | 1 |
CC1(C)C[C@H]1CCCN[C@H]1CCN(S(C)(=O)=O)C1 | 2,027,832,066 | OUWGEJRZCYXNGH-NEPJUHHUSA-N | 274.43 | 1.436 | 0 | 10 | CDAE | null | CC1(C)C[C@H]1CCCN[C@H]1CCN(S(C)(=O)=O)C1 | true | CC(C)(C)C1CCC(CCCCC2CC2(C)C)C1 | C(CNC1CCNC1)CC1CC1 | 274.43 | 73.9465 | 1.4362 | 3 | 1 |
COC[C@H](CNC(C)C)N(C)C1CC2(CCOCC2)C1 | 2,189,687,819 | XSIDFAQSDCVUGY-HNNXBMFYSA-N | 284.444 | 1.89 | 0 | 10 | CDAE | null | COC[C@H](CNC(C)C)N(C)C1CC2(CCOCC2)C1 | true | CCCC(CCC(C)C)C(C)C1CC2(CCCCC2)C1 | C1CC2(C1)CCOCC2 | 284.444 | 82.0737 | 1.8904 | 4 | 1 |
Cc1nc([C@H](O)[C@@H](N)c2c(Cl)cnn2C(C)C)n(C)n1 | 2,203,485,132 | BLKYGLWIQXEMNH-GXSJLCMTSA-N | 298.778 | 1.288 | 0 | 10 | CDAE | null | Cc1nc([C@H](O)[C@@H](N)c2c(Cl)cnn2C(C)C)n(C)n1 | true | CC1CC(C)C(C(C)C(C)C2C(C)CCC2C(C)C)C1 | c1cc(CCc2ncn[nH]2)[nH]n1 | 298.778 | 75.2502 | 1.28772 | 7 | 2 |
C[C@@H]1C[C@H]1C(=O)NCCC(=O)N(C)[C@H](CO)C(C)(C)C | 689,210,212 | FGJRDTLJUZFTIG-IJLUTSLNSA-N | 284.4 | 1.014 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1C(=O)NCCC(=O)N(C)[C@H](CO)C(C)(C)C | true | CCC(C(C)C(C)CCCC(C)C1CC1C)C(C)(C)C | C1CC1 | 284.4 | 77.9965 | 1.0141 | 3 | 2 |
CC[C@@H]1C[C@H]1C(=O)OCCCNC(=O)C(F)(F)F | 837,976,797 | XYJGZAMEMMUQRP-HTQZYQBOSA-N | 267.247 | 1.644 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H]1C(=O)OCCCNC(=O)C(F)(F)F | true | CCC1CC1C(C)CCCCCC(C)C(C)(C)C | C1CC1 | 267.247 | 56.5287 | 1.6443 | 3 | 1 |
Cc1nn(C)cc1[C@@H](OCCC(=O)O)c1cnn(C)c1 | 2,291,909,554 | AZOPJMFAPJUDDS-ZDUSSCGKSA-N | 278.312 | 1.043 | 0 | 10 | CDAE | null | Cc1nn(C)cc1[C@@H](OCCC(=O)O)c1cnn(C)c1 | true | CC(C)CCCC(C1CCC(C)C1)C1CC(C)CC1C | c1n[nH]cc1Cc1cn[nH]c1 | 278.312 | 71.2008 | 1.04272 | 6 | 1 |
NC[C@H]1CO[C@@H](CNc2ncc(C(F)(F)F)cn2)C1 | 2,106,993,104 | LFEWJNWNYYKXTJ-IONNQARKSA-N | 276.262 | 1.271 | 0 | 10 | CDAE | null | NC[C@H]1CO[C@@H](CNc2ncc(C(F)(F)F)cn2)C1 | true | CCC1CCC(CCC2CCC(C(C)(C)C)CC2)C1 | c1cnc(NCC2CCCO2)nc1 | 276.262 | 62.4251 | 1.2711 | 5 | 2 |
NC(=S)[C@H](C(=O)N[C@H]1COc2ccccc21)C1CC1 | 709,399,652 | ORHXEYNXDHXTSR-CMPLNLGQSA-N | 276.361 | 1.549 | 0 | 10 | CDAE | null | NC(=S)[C@H](C(=O)N[C@H]1COc2ccccc21)C1CC1 | true | CC(C)C(C(C)CC1CCC2CCCCC21)C1CC1 | O=C(CC1CC1)NC1COc2ccccc21 | 276.361 | 75.8201 | 1.5486 | 3 | 2 |
O=C(O)[C@@H]1CCN(C(=O)c2nccc3ccsc23)C1 | 901,440,571 | WPWKYGFSXLIHRM-SECBINFHSA-N | 276.317 | 1.843 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCN(C(=O)c2nccc3ccsc23)C1 | true | CC(C)C1CCC(C(C)C2CCCC3CCCC32)C1 | O=C(c1nccc2ccsc12)N1CCCC1 | 276.317 | 71.2663 | 1.843 | 4 | 1 |
O=C(O)c1occc1CN1CCN[C@@H]2CCCC[C@@H]21 | 2,106,470,279 | VPVBUJMEVVHYKW-NEPJUHHUSA-N | 264.325 | 1.694 | 0 | 10 | CDAE | null | O=C(O)c1occc1CN1CCN[C@@H]2CCCC[C@@H]21 | true | CC(C)C1CCCC1CC1CCCC2CCCCC21 | c1cc(CN2CCNC3CCCCC32)co1 | 264.325 | 70.124 | 1.6942 | 4 | 2 |
CCN(C[C@@H]1COCCC1(F)F)C1CCNCC1 | 1,968,895,878 | PZECZJUFNPAFTJ-LLVKDONJSA-N | 262.344 | 1.732 | 0 | 10 | CDAE | null | CCN(C[C@@H]1COCCC1(F)F)C1CCNCC1 | true | CCC(CC1CCCCC1(C)C)C1CCCCC1 | C1COCC(CNC2CCNCC2)C1 | 262.344 | 67.0117 | 1.7321 | 3 | 1 |
O[C@@]1(c2nccc(Cl)c2F)CNC2(CCOCC2)C1 | 2,099,032,433 | BVUXAKFJIKYTOE-CYBMUJFWSA-N | 286.734 | 1.604 | 0 | 10 | CDAE | null | O[C@@]1(c2nccc(Cl)c2F)CNC2(CCOCC2)C1 | true | CC1CCCC(C2(C)CCC3(CCCCC3)C2)C1C | c1ccc(C2CNC3(CCOCC3)C2)nc1 | 286.734 | 68.5055 | 1.6042 | 4 | 2 |
C=C(Cl)C(=O)N(C)Cc1cscc1S(C)(=O)=O | 2,250,805,954 | DZLNUSXLUSVRGZ-UHFFFAOYSA-N | 293.797 | 1.863 | 0 | 10 | CDAE | null | C=C(Cl)C(=O)N(C)Cc1cscc1S(C)(=O)=O | true | CC(C)C(C)C(C)CC1CCCC1C(C)(C)C | c1ccsc1 | 293.797 | 68.8958 | 1.8625 | 4 | 0 |
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