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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H]1CCOC[C@@H]1N1C[C@H]2CC[C@H]1[C@@H]2C(=O)O | 2,045,348,697 | PBFRUUIQUQPSHV-NAWOPXAZSA-N | 253.342 | 1.597 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@@H]1N1C[C@H]2CC[C@H]1[C@@H]2C(=O)O | true | CCC1CCCCC1C1CC2CCC1C2C(C)C | C1COCC(N2CC3CCC2C3)C1 | 253.342 | 67.3488 | 1.5965 | 3 | 1 |
C[C@H](CNC(=O)c1ccc(CN)s1)C[C@@H](C)O | 1,943,920,098 | YNTRFLZSKXOAQW-DTWKUNHWSA-N | 256.371 | 1.344 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)c1ccc(CN)s1)C[C@@H](C)O | true | CCC1CCC(C(C)CCC(C)CC(C)C)C1 | c1ccsc1 | 256.371 | 70.0054 | 1.3436 | 4 | 3 |
CNc1cnc(C(=O)N(C)Cc2c(Cl)cnn2C)cn1 | 2,168,244,491 | DNWXLLVMUWLYDZ-UHFFFAOYSA-N | 294.746 | 1.177 | 0 | 10 | CDAE | null | CNc1cnc(C(=O)N(C)Cc2c(Cl)cnn2C)cn1 | true | CCC1CCC(C(C)C(C)CC2C(C)CCC2C)CC1 | O=C(NCc1ccn[nH]1)c1cnccn1 | 294.746 | 75.5942 | 1.1774 | 6 | 1 |
c1cc(CCNC[C@@H]2CNC3(CCC3)C2)sn1 | 2,001,516,505 | BAEHUOMAQCIWJV-LLVKDONJSA-N | 251.399 | 1.807 | 0 | 10 | CDAE | null | c1cc(CCNC[C@@H]2CNC3(CCC3)C2)sn1 | true | C1CCC(CCCCC2CCC3(CCC3)C2)C1 | c1cc(CCNCC2CNC3(CCC3)C2)sn1 | 251.399 | 71.3794 | 1.8074 | 4 | 2 |
OCC[C@H]1CCCN1C1CCC2(CC1)CNCCO2 | 2,102,044,783 | QOWRINUEVVPHTK-WLYUNCDWSA-N | 268.401 | 1.134 | 0 | 10 | CDAE | null | OCC[C@H]1CCCN1C1CCC2(CC1)CNCCO2 | true | CCCC1CCCC1C1CCC2(CCCCC2)CC1 | C1CCN(C2CCC3(CC2)CNCCO3)C1 | 268.401 | 75.2395 | 1.1344 | 4 | 2 |
COc1ncc([C@@H](O)C[C@@H]2CC23CC3)c(OC)n1 | 2,263,260,012 | OFIDAALGNHBNQT-SCZZXKLOSA-N | 250.298 | 1.717 | 0 | 10 | CDAE | null | COc1ncc([C@@H](O)C[C@@H]2CC23CC3)c(OC)n1 | true | CCC1CCC(C(C)CC2CC23CC3)C(CC)C1 | c1ncc(CCC2CC23CC3)cn1 | 250.298 | 64.4868 | 1.7174 | 5 | 1 |
CCC[C@H](CC(C)C)C(=O)N[C@H]1C[C@H](O)[C@H](O)C1 | 1,558,435,932 | IULQZPHECZCWLY-LPWJVIDDSA-N | 257.374 | 1.449 | 0 | 10 | CDAE | null | CCC[C@H](CC(C)C)C(=O)N[C@@H]1C[C@@H](O)[C@@H](O)C1 | false | CCCC(CC(C)C)C(C)CC1CC(C)C(C)C1 | C1CCCC1 | 257.374 | 71.0313 | 1.4492 | 3 | 3 |
CC[C@](CNC)(CN1CCC[C@@H](CO)[C@@H]1CO)C(C)C | 2,190,474,729 | LMCTWZNCRFOVLV-JYJNAYRXSA-N | 286.46 | 1.323 | 0 | 10 | CDAE | null | CC[C@](CNC)(CN1CCC[C@@H](CO)[C@@H]1CO)C(C)C | true | CCCC(CC)(CC1CCCC(CC)C1CC)C(C)C | C1CCNCC1 | 286.46 | 83.7453 | 1.3234 | 4 | 3 |
CO[C@H](CNC[C@@H]1C[C@H](N)C1(C)C)[C@H]1CCCOC1 | 1,876,842,831 | MMHDWHNQGSIIMB-FQUUOJAGSA-N | 270.417 | 1.391 | 0 | 10 | CDAE | null | CO[C@H](CNC[C@@H]1C[C@H](N)C1(C)C)[C@H]1CCCOC1 | true | CCC(CCCC1CC(C)C1(C)C)C1CCCCC1 | C1CC(CNCCC2CCCOC2)C1 | 270.417 | 77.0731 | 1.391 | 4 | 2 |
CCc1nnc(CN2CCC[C@H](NC(=O)[C@H](C)CC)C2)o1 | 1,443,422,653 | BTHFSVIOGNWJQP-NEPJUHHUSA-N | 294.399 | 1.759 | 0 | 10 | CDAE | null | CCc1nnc(CN2CCC[C@H](NC(=O)[C@H](C)CC)C2)o1 | true | CCC1CCC(CC2CCCC(CC(C)C(C)CC)C2)C1 | c1nnc(CN2CCCCC2)o1 | 294.399 | 79.5727 | 1.7587 | 5 | 1 |
CCN(Cc1nnc(-c2ccc(F)cc2)o1)S(C)(=O)=O | 2,195,529,601 | VPZKVIHNIBMIPF-UHFFFAOYSA-N | 299.327 | 1.657 | 0 | 10 | CDAE | null | CCN(Cc1nnc(-c2ccc(F)cc2)o1)S(C)(=O)=O | true | CCC(CC1CCC(C2CCC(C)CC2)C1)C(C)(C)C | c1ccc(-c2nnco2)cc1 | 299.327 | 70.6198 | 1.6572 | 5 | 0 |
CN(Cc1ccc(O)cc1)S(=O)(=O)c1c[nH]ccc1=N | 2,152,891,692 | GMCPHEHBVKEQED-UHFFFAOYSA-N | 293.348 | 1.02 | 0 | 10 | CDAE | null | CN(Cc1ccc(O)cc1)S(=O)(=O)c1c[nH]ccc1=N | true | CC1CCC(CC(C)C(C)(C)C2CCCCC2C)CC1 | N=c1cc[nH]cc1S(=O)(=O)NCc1ccccc1 | 293.348 | 73.407 | 1.02047 | 4 | 3 |
NC1CCS(=O)(=N[C@@H](C(=O)O)c2ccccc2)CC1 | 2,106,419,139 | UWCFSIBQNARWAM-DKXWOSEQSA-N | 282.365 | 1.401 | 0 | 10 | CDAE | null | NC1CCS(=O)(=N[C@@H](C(=O)O)c2ccccc2)CC1 | true | CC1CCC(C)(CC(C(C)C)C2CCCCC2)CC1 | O=S1(=NCc2ccccc2)CCCCC1 | 282.365 | 74.3326 | 1.4014 | 4 | 2 |
CN[C@H](c1ncn2c1CCCC2)[C@@]1(O)CSC[C@H]1C | 2,274,635,582 | FVAVSWOITASFKM-LERXQTSPSA-N | 281.425 | 1.594 | 0 | 10 | CDAE | null | CN[C@H](c1ncn2c1CCCC2)[C@@]1(O)CSC[C@H]1C | true | CCC(C1CCC2CCCCC21)C1(C)CCCC1C | c1nc(CC2CCSC2)c2n1CCCC2 | 281.425 | 78.4045 | 1.5939 | 5 | 2 |
CCCN[C@H](Cc1nnn(C)n1)C[C@@H]1CC[C@H]2C[C@H]12 | 716,935,601 | AYLPRSBOKQZPLK-ZDEQEGDKSA-N | 263.389 | 1.557 | 0 | 10 | CDAE | null | CCCN[C@H](Cc1nnn(C)n1)C[C@@H]1CC[C@H]2C[C@H]12 | true | CCCCC(CC1CCC(C)C1)CC1CCC2CC12 | C(Cc1nn[nH]n1)CC1CCC2CC12 | 263.389 | 73.5217 | 1.557 | 5 | 1 |
CC1(CNC(=O)C23CCC(F)(CC2)C3)CC(N)C1 | 2,041,605,462 | OXZFESHORKVVMS-UHFFFAOYSA-N | 254.349 | 1.902 | 0 | 10 | CDAE | null | CC1(CNC(=O)C23CCC(F)(CC2)C3)CC(N)C1 | true | CC1CC(C)(CCC(C)C23CCC(C)(CC2)C3)C1 | O=C(NCC1CCC1)C12CCC(CC1)C2 | 254.349 | 67.6831 | 1.9024 | 2 | 2 |
CCc1nnc(N2C[C@@H](C(=O)O)[C@](C)(C(F)(F)F)C2)o1 | 2,176,707,061 | UMGUEFSYPDQVBC-QUBYGPBYSA-N | 293.245 | 1.721 | 0 | 10 | CDAE | null | CCc1nnc(N2C[C@@H](C(=O)O)[C@](C)(C(F)(F)F)C2)o1 | true | CCC1CCC(C2CC(C(C)C)C(C)(C(C)(C)C)C2)C1 | c1nnc(N2CCCC2)o1 | 293.245 | 61.1768 | 1.7214 | 5 | 1 |
C[C@@H](C(=O)NC[C@H]1C[C@@H]2C[C@@H]2CO1)c1cccc(N)c1 | 2,355,829,934 | HCLWOIMPZCLDAV-CQROYNQRSA-N | 274.364 | 1.914 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NC[C@H]1C[C@@H]2C[C@@H]2CO1)c1cccc(N)c1 | true | CC1CCCC(C(C)C(C)CCC2CCC3CC3C2)C1 | O=C(Cc1ccccc1)NCC1CC2CC2CO1 | 274.364 | 78.2331 | 1.9135 | 3 | 2 |
NC[C@@]1(F)CC[C@@H]([C@H](O)c2cnn(CC3CC3)c2)C1 | 2,330,059,983 | ZAINYHDNQABFMC-KWCYVHTRSA-N | 267.348 | 1.794 | 0 | 10 | CDAE | null | NC[C@@]1(F)CC[C@@H]([C@H](O)c2cnn(CC3CC3)c2)C1 | true | CCC1(C)CCC(C(C)C2CCC(CC3CC3)C2)C1 | c1nn(CC2CC2)cc1CC1CCCC1 | 267.348 | 70.1452 | 1.7936 | 4 | 2 |
CC(C)(NS(=O)(=O)CCCC1CC1)C(C)(C)C(=O)O | 715,002,444 | PKCCOAYGUFIPRD-UHFFFAOYSA-N | 291.413 | 1.985 | 0 | 10 | CDAE | null | CC(C)(NS(=O)(=O)CCCC1CC1)C(C)(C)C(=O)O | true | CC(C)C(C)(C)C(C)(C)CC(C)(C)CCCC1CC1 | C1CC1 | 291.413 | 74.3763 | 1.9854 | 3 | 2 |
C1C[C@H]2CNC[C@@H]2O[C@@H]1c1nc([C@@H]2CC23CC3)no1 | 2,334,856,592 | DUJHBUWDUXTICO-NAKRPEOUSA-N | 261.325 | 1.777 | 0 | 10 | CDAE | null | C1C[C@@H](c2nc([C@@H]3CC34CC4)no2)O[C@H]2CNC[C@H]12 | false | C1CC2CCC(C3CCC(C4CC45CC5)C3)CC2C1 | C1CC2CNCC2OC1c1nc(C2CC23CC3)no1 | 261.325 | 66.5307 | 1.7766 | 5 | 1 |
CN1C[C@@H]2CN(C[C@H](N)C3(C)CCCC3)C[C@]2(C)C1 | 2,131,158,172 | RERIUOUVMZYMMT-YCPHGPKFSA-N | 265.445 | 1.778 | 0 | 10 | CDAE | null | CN1C[C@@H]2CN(C[C@H](N)C3(C)CCCC3)C[C@]2(C)C1 | true | CC1CC2CC(CC(C)C3(C)CCCC3)CC2(C)C1 | C1CCC(CCN2CC3CNCC3C2)C1 | 265.445 | 80.0844 | 1.7775 | 3 | 1 |
CC[C@H](C(N)=O)N1C[C@@H](C)CC[C@H]1CNCC(C)C | 2,095,721,848 | WKVVXGGSBVUSMX-MELADBBJSA-N | 269.433 | 1.596 | 0 | 10 | CDAE | null | CC[C@H](C(N)=O)N1C[C@@H](C)CC[C@H]1CNCC(C)C | true | CCC(C(C)C)C1CC(C)CCC1CCCC(C)C | C1CCNCC1 | 269.433 | 79.8731 | 1.5964 | 3 | 2 |
COc1ccc(OCCC(=O)N2CC[C@H]2[C@H](C)N)cc1 | 2,163,605,089 | ZFTNAJAOSCCBJT-FZMZJTMJSA-N | 278.352 | 1.412 | 0 | 10 | CDAE | null | COc1ccc(OCCC(=O)N2CC[C@H]2[C@H](C)N)cc1 | true | CCC1CCC(CCCC(C)C2CCC2C(C)C)CC1 | O=C(CCOc1ccccc1)N1CCC1 | 278.352 | 76.8734 | 1.4122 | 4 | 1 |
COCC[S@@](C)(=O)=NC(=O)C(C)(C)[C@H]1CCCCN1 | 2,338,055,729 | DKEXOEWLFKSMIN-NSPYISDASA-N | 290.429 | 1.426 | 0 | 10 | CDAE | null | COCC[S@@](C)(=O)=NC(=O)C(C)(C)[C@H]1CCCCN1 | true | CCCCC(C)(C)CC(C)C(C)(C)C1CCCCC1 | C1CCNCC1 | 290.429 | 77.6671 | 1.4255 | 4 | 1 |
C[C@H](CN[C@H](CC(=O)O)C(F)F)N1CCCCC1 | 2,039,132,547 | IOCOGZPAILPBQF-NXEZZACHSA-N | 264.316 | 1.559 | 0 | 10 | CDAE | null | C[C@H](CN[C@H](CC(=O)O)C(F)F)N1CCCCC1 | true | CC(C)CC(CCC(C)C1CCCCC1)C(C)C | C1CCNCC1 | 264.316 | 64.9335 | 1.5588 | 3 | 2 |
Cc1cc(C(=O)N2C[C@@H](N)C23CCC3)c(F)cc1F | 2,136,740,034 | UYKMOROUGXIWOC-GFCCVEGCSA-N | 266.291 | 1.979 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2C[C@@H](N)C23CCC3)c(F)cc1F | true | CC1CC(C)C(C(C)C2CC(C)C23CCC3)CC1C | O=C(c1ccccc1)N1CCC12CCC2 | 266.291 | 66.6889 | 1.97902 | 2 | 1 |
Cc1cc(C(=O)Nc2ccnnc2C)oc1C(=O)O | 704,810,990 | UPZIXHHLFKERRN-UHFFFAOYSA-N | 261.237 | 1.637 | 0 | 10 | CDAE | null | Cc1cc(C(=O)Nc2ccnnc2C)oc1C(=O)O | true | CC(C)C1CC(C(C)CC2CCCCC2C)CC1C | O=C(Nc1ccnnc1)c1ccco1 | 261.237 | 65.1265 | 1.63694 | 5 | 2 |
CCN(CC)C(=O)CSCC(=O)c1cc([N+](=O)[O-])c[nH]1 | 394,459,172 | QBCRZTXDNHVLFL-UHFFFAOYSA-N | 299.352 | 1.707 | 0 | 10 | CDAE | null | CCN(CC)C(=O)CSCC(=O)c1cc([N+](=O)[O-])c[nH]1 | true | CCC(CC)C(C)CCCC(C)C1CCC(C(C)C)C1 | c1cc[nH]c1 | 299.352 | 77.0306 | 1.7072 | 5 | 1 |
O[C@@H]1CCC[C@H]1[C@H]1CCCCN1Cc1cnn[nH]1 | 451,357,855 | ZBFVGILZPHAUSY-YNEHKIRRSA-N | 250.346 | 1.32 | 0 | 10 | CDAE | null | O[C@@H]1CCC[C@H]1[C@H]1CCCCN1Cc1cnn[nH]1 | true | CC1CCCC1C1CCCCC1CC1CCCC1 | c1nn[nH]c1CN1CCCCC1C1CCCC1 | 250.346 | 67.7795 | 1.3202 | 4 | 2 |
COC[C@]1(CN(C)Cc2c(Cl)cnn2C)CCNC1 | 2,111,852,375 | GCWVXBZOHXFRBQ-CYBMUJFWSA-N | 286.807 | 1.131 | 0 | 10 | CDAE | null | COC[C@]1(CN(C)Cc2c(Cl)cnn2C)CCNC1 | true | CCCC1(CC(C)CC2C(C)CCC2C)CCCC1 | c1cc(CNCC2CCNC2)[nH]n1 | 286.807 | 76.3477 | 1.1314 | 5 | 1 |
N[C@H]1CCOC[C@@H]1CC(=O)NCC1CC2(CCCC2)C1 | 2,279,990,612 | ZSSODOWQLSQVFF-KBPBESRZSA-N | 280.412 | 1.827 | 0 | 10 | CDAE | null | N[C@H]1CCOC[C@@H]1CC(=O)NCC1CC2(CCCC2)C1 | true | CC(CCC1CC2(CCCC2)C1)CC1CCCCC1C | O=C(CC1CCCOC1)NCC1CC2(CCCC2)C1 | 280.412 | 78.1531 | 1.8269 | 3 | 2 |
COC(C)(C)C1(CNC[C@H]2OCC[C@H]2C(=O)O)CC1 | 2,343,774,167 | MZOAGODHSUWQKB-GHMZBOCLSA-N | 271.357 | 1.271 | 0 | 10 | CDAE | null | COC(C)(C)C1(CNC[C@H]2OCC[C@H]2C(=O)O)CC1 | true | CCC(C)(C)C1(CCCC2CCCC2C(C)C)CC1 | C1COC(CNCC2CC2)C1 | 271.357 | 71.1075 | 1.2709 | 4 | 2 |
CC(C)COC1CN([C@@](C)(C(=O)O)C(F)F)C1 | 2,305,390,789 | GZURVRCIOLDSQL-LLVKDONJSA-N | 251.273 | 1.452 | 0 | 10 | CDAE | null | CC(C)COC1CN([C@@](C)(C(=O)O)C(F)F)C1 | true | CC(C)CCC1CC(C(C)(C(C)C)C(C)C)C1 | C1CNC1 | 251.273 | 58.1958 | 1.4516 | 3 | 1 |
C[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CN1CCC(=O)O | 1,955,884,880 | CYHJJTYZNFVRQF-WOPDTQHZSA-N | 298.383 | 1.648 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CN1CCC(=O)O | true | CC(C)CCC1CC2CC(C(C)CC(C)(C)C)CC2C1C | C1NCC2CNCC12 | 298.383 | 78.0748 | 1.6483 | 4 | 1 |
COCC1CCN(Cc2nnc(C)n2C2CC2)CC1 | 112,352,445 | VTQVMNWAIAAEPT-UHFFFAOYSA-N | 264.373 | 1.78 | 0 | 10 | CDAE | null | COCC1CCN(Cc2nnc(C)n2C2CC2)CC1 | true | CCCC1CCC(CC2CCC(C)C2C2CC2)CC1 | c1nnc(CN2CCCCC2)n1C1CC1 | 264.373 | 72.907 | 1.77982 | 5 | 0 |
C[C@@H](OC(=O)N1CCC(CO)CC1)[C@H]1CCCNC1 | 2,119,834,356 | KBSFSYJVVIDWET-YPMHNXCESA-N | 270.373 | 1.215 | 0 | 10 | CDAE | null | C[C@@H](OC(=O)N1CCC(CO)CC1)[C@H]1CCCNC1 | true | CCC1CCC(C(C)CC(C)C2CCCCC2)CC1 | O=C(OCC1CCCNC1)N1CCCCC1 | 270.373 | 72.9195 | 1.2154 | 4 | 2 |
CCCC[C@H](NC(=O)[C@@H](OC)C1CCC1)C(=O)OC | 597,509,632 | RJOUOAMOROSUDK-RYUDHWBXSA-N | 271.357 | 1.65 | 0 | 10 | CDAE | null | CCCC[C@H](NC(=O)[C@@H](OC)C1CCC1)C(=O)OC | true | CCCCC(CC(C)C(CC)C1CCC1)C(C)CC | C1CCC1 | 271.357 | 71.6097 | 1.6495 | 4 | 1 |
Cc1ncc2[nH]c(=N)n(CC(C)(C)[C@H]3CCCO3)c2n1 | 2,286,611,198 | LPSKTCNOZZVICM-LLVKDONJSA-N | 275.356 | 1.752 | 0 | 10 | CDAE | null | Cc1ncc2[nH]c(=N)n(CC(C)(C)[C@H]3CCCO3)c2n1 | true | CC1CCC2CC(C)C(CC(C)(C)C3CCCC3)C2C1 | N=c1[nH]c2cncnc2n1CCC1CCCO1 | 275.356 | 75.2254 | 1.75249 | 5 | 2 |
C[C@@H]1CO[C@@H](C(=O)Nc2nc(Cl)ncc2F)C1 | 718,444,640 | YAJQXUONHKXZGS-CAHLUQPWSA-N | 259.668 | 1.633 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@@H](C(=O)Nc2nc(Cl)ncc2F)C1 | true | CC1CCC(C(C)CC2CC(C)CCC2C)C1 | O=C(Nc1ccncn1)C1CCCO1 | 259.668 | 59.1507 | 1.6326 | 4 | 1 |
C[C@@H]1CO[C@H](C(=O)NC[C@@H](O)c2ccsc2)C1 | 718,419,259 | ISIRWEHFUVSYJT-GDPRMGEGSA-N | 255.339 | 1.323 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@H](C(=O)NC[C@@H](O)c2ccsc2)C1 | true | CC1CCC(C(C)CCC(C)C2CCCC2)C1 | O=C(NCCc1ccsc1)C1CCCO1 | 255.339 | 65.8095 | 1.3227 | 4 | 2 |
CC(C)C[C@@H](CN)CC(=O)N[C@@H]1CCn2ccnc2C1 | 2,165,282,728 | WIUZYLFSNHVQKA-CHWSQXEVSA-N | 278.4 | 1.325 | 0 | 10 | CDAE | null | CC(C)C[C@@H](CN)CC(=O)N[C@@H]1CCn2ccnc2C1 | true | CCC(CC(C)C)CC(C)CC1CCC2CCCC2C1 | c1cn2c(n1)CCCC2 | 278.4 | 79.0951 | 1.3252 | 4 | 2 |
NCC[C@@H]1CSCCN1C[C@H]1Cc2cc(F)ccc2O1 | 708,406,419 | CWZTZEJPROVXSU-ZIAGYGMSSA-N | 296.411 | 1.895 | 0 | 10 | CDAE | null | NCC[C@@H]1CSCCN1C[C@H]1Cc2cc(F)ccc2O1 | true | CCCC1CCCCC1CC1CC2CCC(C)CC2C1 | c1ccc2c(c1)CC(CN1CCSCC1)O2 | 296.411 | 80.8774 | 1.8954 | 4 | 1 |
C[C@H](O)C1CN(C(=O)c2cccc(N)c2Cl)C1 | 719,786,664 | XWNVIWLOBRUSKH-ZETCQYMHSA-N | 254.717 | 1.375 | 0 | 10 | CDAE | null | C[C@H](O)C1CN(C(=O)c2cccc(N)c2Cl)C1 | true | CC(C)C1CC(C(C)C2CCCC(C)C2C)C1 | O=C(c1ccccc1)N1CCC1 | 254.717 | 66.9387 | 1.375 | 3 | 2 |
COC[C@H](C)CN(C)[C@@H]1CCC[C@](N)(C(=O)O)[C@H]1C | 2,119,203,831 | CNUOJPCOWFNNJY-GFQSEFKGSA-N | 272.389 | 1.171 | 0 | 10 | CDAE | null | COC[C@H](C)CN(C)[C@@H]1CCC[C@](N)(C(=O)O)[C@H]1C | true | CCCC(C)CC(C)C1CCCC(C)(C(C)C)C1C | C1CCCCC1 | 272.389 | 75.0272 | 1.1714 | 4 | 2 |
C[C@@]12COC[C@H]1CN(Cc1ccc(Cl)nn1)C2 | 877,630,744 | LHUYSOAVENMMMT-BXKDBHETSA-N | 253.733 | 1.598 | 0 | 10 | CDAE | null | C[C@@]12COC[C@H]1CN(Cc1ccc(Cl)nn1)C2 | true | CC1CCC(CC2CC3CCCC3(C)C2)CC1 | c1cnnc(CN2CC3COCC3C2)c1 | 253.733 | 64.735 | 1.5983 | 4 | 0 |
CN[C@@H](c1ccnc(OC)c1)C12CCN(CC1)CC2 | 2,270,812,438 | AOMNPQBYUOIRAQ-AWEZNQCLSA-N | 261.369 | 1.837 | 0 | 10 | CDAE | null | CN[C@@H](c1ccnc(OC)c1)C12CCN(CC1)CC2 | true | CCC1CCCC(C(CC)C23CCC(CC2)CC3)C1 | c1cc(CC23CCN(CC2)CC3)ccn1 | 261.369 | 75.3137 | 1.8366 | 4 | 1 |
CN[C@@H](c1cnn(C)n1)[C@H](O)c1c(F)cccc1F | 2,092,007,171 | NJDCBGNIPLEWQU-NWDGAFQWSA-N | 268.267 | 1.087 | 0 | 10 | CDAE | null | CN[C@@H](c1cnn(C)n1)[C@H](O)c1c(F)cccc1F | true | CCC(C1CCC(C)C1)C(C)C1C(C)CCCC1C | c1ccc(CCc2cn[nH]n2)cc1 | 268.267 | 64.1215 | 1.0874 | 5 | 2 |
COc1nscc1CNC(=O)CCCNC(C)C | 2,031,525,469 | FXSKKMSPASSBRR-UHFFFAOYSA-N | 271.386 | 1.546 | 0 | 10 | CDAE | null | COc1nscc1CNC(=O)CCCNC(C)C | true | CCC1CCCC1CCC(C)CCCCC(C)C | c1cnsc1 | 271.386 | 72.8854 | 1.5461 | 5 | 2 |
CCN[C@@H](Cc1ccc(C)nc1)CN(C)CCOC | 2,099,439,295 | SLKJNEOVDZHPKE-HNNXBMFYSA-N | 265.401 | 1.489 | 0 | 10 | CDAE | null | CCN[C@@H](Cc1ccc(C)nc1)CN(C)CCOC | true | CCCCC(C)CC(CCC)CC1CCC(C)CC1 | c1ccncc1 | 265.401 | 79.5157 | 1.48882 | 4 | 1 |
CSc1nc(C)cc(C(=O)[C@@H]2CO[C@@H]3COC[C@@H]32)n1 | 2,335,874,897 | KAFOYLBDFUUHAJ-FXPVBKGRSA-N | 280.349 | 1.351 | 0 | 10 | CDAE | null | CSc1nc(C)cc(C(=O)[C@@H]2CO[C@@H]3COC[C@@H]32)n1 | true | CCC1CC(C)CC(C(C)C2CCC3CCCC32)C1 | O=C(c1ccncn1)C1COC2COCC21 | 280.349 | 70.4195 | 1.35102 | 6 | 0 |
CSc1ncccc1C(=O)N1CCC[C@@H](NC(C)=O)C1 | 48,607,567 | IBBKGSSJHDPWKR-LLVKDONJSA-N | 293.392 | 1.544 | 0 | 10 | CDAE | null | CSc1ncccc1C(=O)N1CCC[C@@H](NC(C)=O)C1 | true | CCC1CCCCC1C(C)C1CCCC(CC(C)C)C1 | O=C(c1cccnc1)N1CCCCC1 | 293.392 | 78.7602 | 1.5442 | 4 | 1 |
C[C@H](NC(=O)[C@H]1CO[C@H](CN)C1)c1ccc(F)cc1F | 713,770,067 | YDQZSFRUUKUFDU-NGZCFLSTSA-N | 284.306 | 1.506 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@H]1CO[C@H](CN)C1)c1ccc(F)cc1F | true | CCC1CCC(C(C)CC(C)C2CCC(C)CC2C)C1 | O=C(NCc1ccccc1)C1CCOC1 | 284.306 | 69.8171 | 1.5058 | 3 | 2 |
Nc1ccc2nc(CN3CCCNC(=O)CC3)oc2c1 | 2,145,343,924 | LVLAOVUXVVVBQN-UHFFFAOYSA-N | 274.324 | 1.122 | 0 | 10 | CDAE | null | Nc1ccc2nc(CN3CCCNC(=O)CC3)oc2c1 | true | CC1CCCCC(CC2CC3CCC(C)CC3C2)CC1 | O=C1CCN(Cc2nc3ccccc3o2)CCCN1 | 274.324 | 75.9421 | 1.122 | 5 | 2 |
CCCn1nccc1[C@@H](N)[C@]1(O)CCOC1(C)C | 2,030,898,871 | CPRRRFRDXPMXIM-DGCLKSJQSA-N | 253.346 | 1.223 | 0 | 10 | CDAE | null | CCCn1nccc1[C@@H](N)[C@]1(O)CCOC1(C)C | true | CCCC1CCCC1C(C)C1(C)CCCC1(C)C | c1cc(CC2CCOC2)[nH]n1 | 253.346 | 69.0442 | 1.2229 | 5 | 2 |
O[C@]1(c2nc(C3CC3)ns2)CCN2CCC[C@H]21 | 1,999,745,084 | ZINBZIWCUSDSBP-JOYOIKCWSA-N | 251.355 | 1.471 | 0 | 10 | CDAE | null | O[C@]1(c2nc(C3CC3)ns2)CCN2CCC[C@H]21 | true | CC1(C2CCC(C3CC3)C2)CCC2CCCC21 | C1CC2C(c3nc(C4CC4)ns3)CCN2C1 | 251.355 | 64.9928 | 1.4712 | 5 | 1 |
C/C=C(/C)C(=O)N[C@@H]1[C@H]2C[C@H]1N(Cc1nc(C)no1)C2 | 1,733,156,714 | MUJLQGCCRXRIBV-PRJNMFTJSA-N | 276.34 | 1.033 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)N[C@@H]1[C@H]2C[C@H]1N(Cc1nc(C)no1)C2 | true | CCC(C)C(C)CC1C2CC(CC3CCC(C)C3)C1C2 | c1noc(CN2CC3CC2C3)n1 | 276.34 | 72.7017 | 1.03312 | 5 | 1 |
CCOCCN(CCOCC)Cc1cncc(N)c1 | 2,094,644,304 | MMJXLZJOILMUCR-UHFFFAOYSA-N | 267.373 | 1.539 | 0 | 10 | CDAE | null | CCOCCN(CCOCC)Cc1cncc(N)c1 | true | CCCCCC(CCCCC)CC1CCCC(C)C1 | c1ccncc1 | 267.373 | 76.9124 | 1.5388 | 5 | 1 |
C1CC2(CCC(NC[C@H]3CCN3C3CC3)CC2)O1 | 2,220,186,756 | XXXLNJSEIFKEDS-HNFVBEJKSA-N | 250.386 | 1.914 | 0 | 10 | CDAE | null | C1CC2(CCC(NC[C@H]3CCN3C3CC3)CC2)O1 | true | C1CC2(C1)CCC(CCC1CCC1C1CC1)CC2 | C1CC2(CCC(NCC3CCN3C3CC3)CC2)O1 | 250.386 | 71.6917 | 1.9144 | 3 | 1 |
CNC[C@]1(CN2CCn3ncc(O)c3C2)CCC[C@@H]1C | 2,168,341,751 | KYGQXXWCUOYEEA-WFASDCNBSA-N | 278.4 | 1.43 | 0 | 10 | CDAE | null | CNC[C@]1(CN2CCn3ncc(O)c3C2)CCC[C@@H]1C | true | CCCC1(CC2CCC3CCC(C)C3C2)CCCC1C | c1cc2n(n1)CCN(CC1CCCC1)C2 | 278.4 | 78.5435 | 1.4301 | 5 | 2 |
Cc1c(N)c(N2CCC(CO)(C(F)F)CC2)nn1C | 2,274,149,572 | FFSQDENMDAZYOG-UHFFFAOYSA-N | 274.315 | 1.155 | 0 | 10 | CDAE | null | Cc1c(N)c(N2CCC(CO)(C(F)F)CC2)nn1C | true | CCC1(C(C)C)CCC(C2CC(C)C(C)C2C)CC1 | c1cc(N2CCCCC2)n[nH]1 | 274.315 | 69.3272 | 1.15472 | 5 | 2 |
CC(C)(C)OC(=O)N1C[C@H]([C@@H](O)C2COC2)C2(CC2)C1 | 1,882,044,895 | NMJDEUGSSFDHOQ-NEPJUHHUSA-N | 283.368 | 1.641 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1C[C@H]([C@@H](O)C2COC2)C2(CC2)C1 | true | CC(CC(C)(C)C)C1CC(C(C)C2CCC2)C2(CC2)C1 | C1OCC1CC1CNCC12CC2 | 283.368 | 73.2798 | 1.6408 | 4 | 1 |
CC[C@@H](O)[C@H](C)NC(=O)CC1C[C@@H]2CC[C@H](C1)N2 | 386,731,405 | BFRGRZKEOFDXSU-OFIBSPLFSA-N | 254.374 | 1.183 | 0 | 10 | CDAE | null | CC[C@@H](O)[C@H](C)NC(=O)CC1C[C@H]2CC[C@@H](C1)N2 | false | CCC(C)C(C)CC(C)CC1CC2CCC(C2)C1 | C1CC2CCC(C1)N2 | 254.374 | 71.1892 | 1.1827 | 3 | 3 |
O=C(O)[C@]1(NC[C@@H]2CCCCC2(F)F)CCNC1 | 2,321,797,251 | HILBZFCDGPVNNX-ONGXEEELSA-N | 262.3 | 1.218 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NC[C@@H]2CCCCC2(F)F)CCNC1 | true | CC(C)C1(CCC2CCCCC2(C)C)CCCC1 | C1CCC(CNC2CCNC2)CC1 | 262.3 | 62.7612 | 1.2182 | 3 | 3 |
C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)c1ncccc1F | 235,160,096 | VHPYXLBSCXYPDN-MWLCHTKSSA-N | 287.36 | 1.111 | 0 | 10 | CDAE | null | C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)c1ncccc1F | true | CC(C)C1CCCCC1C(C)(C)C1CCCCC1C | O=S(=O)(c1ccccn1)N1CCCCC1 | 287.36 | 69.3752 | 1.1111 | 4 | 1 |
CCCN=c1[nH]c(C)c(C)c(=NC[C@@H](O)C(C)C)[nH]1 | 2,102,078,540 | APGKBQWWNPUFIW-GFCCVEGCSA-N | 266.389 | 1.188 | 0 | 10 | CDAE | null | CCCN=c1[nH]c(C)c(C)c(=NC[C@@H](O)C(C)C)[nH]1 | true | CCCCC1CC(C)C(C)C(CCC(C)C(C)C)C1 | N=c1cc[nH]c(=N)[nH]1 | 266.389 | 76.6132 | 1.18794 | 3 | 3 |
CC(C)(C)OC1CC(C(=O)N2CCC23CC(CN)C3)C1 | 2,160,849,938 | LDRQBKSVONRINM-UHFFFAOYSA-N | 280.412 | 1.92 | 0 | 10 | CDAE | null | CC(C)(C)OC1CC(C(=O)N2CCC23CC(CN)C3)C1 | true | CCC1CC2(CCC2C(C)C2CC(CC(C)(C)C)C2)C1 | O=C(C1CCC1)N1CCC12CCC2 | 280.412 | 78.1894 | 1.9199 | 3 | 1 |
O=C(NCC1(F)CCCC1)c1csc(C(=O)O)n1 | 2,047,243,895 | IQIBPYIEZDOMSI-UHFFFAOYSA-N | 272.301 | 1.853 | 0 | 10 | CDAE | null | O=C(NCC1(F)CCCC1)c1csc(C(=O)O)n1 | true | CC(C)C1CCC(C(C)CCC2(C)CCCC2)C1 | O=C(NCC1CCCC1)c1cscn1 | 272.301 | 63.7135 | 1.8534 | 4 | 2 |
CC(C)[C@@](C)(O)c1nc([C@@H](C)c2cnccn2)no1 | 858,843,194 | GYSWWQZDFDJENN-TVQRCGJNSA-N | 262.313 | 1.875 | 0 | 10 | CDAE | null | CC(C)[C@@](C)(O)c1nc([C@@H](C)c2cnccn2)no1 | true | CC(C1CCCCC1)C1CCC(C(C)(C)C(C)C)C1 | c1cnc(Cc2ncon2)cn1 | 262.313 | 68.2558 | 1.8749 | 6 | 1 |
CC(C)[C@H](C(=N)N)N1CC2(CCC2)CC[C@@H]1CO | 2,034,578,719 | YATXIMPVBYIKCK-VXGBXAGGSA-N | 253.39 | 1.574 | 0 | 10 | CDAE | null | CC(C)[C@H](C(=N)N)N1CC2(CCC2)CC[C@@H]1CO | true | CCC1CCC2(CCC2)CC1C(C(C)C)C(C)C | C1CNCC2(C1)CCC2 | 253.39 | 73.6379 | 1.57397 | 3 | 3 |
C[C@H]1CCNC[C@H]1NC(=O)C12CCC(CC1)OC2 | 2,072,711,381 | DKBBAZJJTIIRGL-WDBLDGLGSA-N | 252.358 | 1.06 | 0 | 10 | CDAE | null | C[C@H]1CCNC[C@H]1NC(=O)C12CCC(CC1)OC2 | true | CC1CCCCC1CC(C)C12CCC(CC1)CC2 | O=C(NC1CCCNC1)C12CCC(CC1)OC2 | 252.358 | 69.2224 | 1.0598 | 3 | 2 |
CC1(C)CC[C@@H](C(=O)NCC2(O)CCCCC2)N1 | 1,968,974,041 | GYOLHXUBHPXLJO-NSHDSACASA-N | 254.374 | 1.328 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](C(=O)NCC2(O)CCCCC2)N1 | true | CC(CCC1(C)CCCCC1)C1CCC(C)(C)C1 | O=C(NCC1CCCCC1)C1CCCN1 | 254.374 | 71.2812 | 1.3284 | 3 | 3 |
NCCNC(=O)[C@@H]1CCCN(c2cccc(F)c2F)C1 | 2,162,643,540 | NMSGPLDEFYJEKE-SNVBAGLBSA-N | 283.322 | 1.256 | 0 | 10 | CDAE | null | NCCNC(=O)[C@@H]1CCCN(c2cccc(F)c2F)C1 | true | CCCCC(C)C1CCCC(C2CCCC(C)C2C)C1 | c1ccc(N2CCCCC2)cc1 | 283.322 | 73.3591 | 1.2561 | 3 | 2 |
CC[C@@H](C(=O)N1CCN(C2CC2)[C@H](CN)C1)C(C)(F)F | 2,171,907,139 | RXZPKCXNAHGXFC-NEPJUHHUSA-N | 289.37 | 1.302 | 0 | 10 | CDAE | null | CC[C@@H](C(=O)N1CCN(C2CC2)[C@H](CN)C1)C(C)(F)F | true | CCC1CC(C(C)C(CC)C(C)(C)C)CCC1C1CC1 | C1CN(C2CC2)CCN1 | 289.37 | 73.5524 | 1.3017 | 3 | 1 |
O[C@]1(c2ncc3n2CCC3)CCN[C@@H](C2CCC2)C1 | 2,338,508,273 | JOYGSKOUOVCRFN-UKRRQHHQSA-N | 261.369 | 1.569 | 0 | 10 | CDAE | null | O[C@]1(c2ncc3n2CCC3)CCN[C@@H](C2CCC2)C1 | true | CC1(C2CCC3CCCC32)CCCC(C2CCC2)C1 | c1nc(C2CCNC(C3CCC3)C2)n2c1CCC2 | 261.369 | 72.8105 | 1.569 | 4 | 2 |
O[C@@H](CN1CC2(CCCOC2)C1)CC1(O)CCCC1 | 905,954,671 | CWEORFOAQUQZST-CYBMUJFWSA-N | 269.385 | 1.155 | 0 | 10 | CDAE | null | O[C@@H](CN1CC2(CCCOC2)C1)CC1(O)CCCC1 | true | CC(CC1CC2(CCCCC2)C1)CC1(C)CCCC1 | C1CCC(CCCN2CC3(CCCOC3)C2)C1 | 269.385 | 72.9676 | 1.1549 | 4 | 2 |
C[C@@H](CCNCc1ncccn1)NC(=O)[C@]1(C)C=CCC1 | 1,715,672,825 | FBCILWVQUVIKAH-XJKSGUPXSA-N | 288.395 | 1.817 | 0 | 10 | CDAE | null | C[C@@H](CCNCc1ncccn1)NC(=O)[C@]1(C)C=CCC1 | true | CC(CCCCC1CCCCC1)CC(C)C1(C)CCCC1 | O=C(NCCCNCc1ncccn1)C1C=CCC1 | 288.395 | 82.4414 | 1.8173 | 4 | 2 |
CC[C@H](F)C(=O)N(C)C1CN(Cc2ccc(CO)cc2)C1 | 1,439,742,619 | UNLLUYPOPMPFCQ-HNNXBMFYSA-N | 294.37 | 1.57 | 0 | 10 | CDAE | null | CC[C@H](F)C(=O)N(C)C1CN(Cc2ccc(CO)cc2)C1 | true | CCC1CCC(CC2CC(C(C)C(C)C(C)CC)C2)CC1 | c1ccc(CN2CCC2)cc1 | 294.37 | 79.3868 | 1.5696 | 3 | 1 |
CC[C@H](C)NC(=S)N(C)Cc1nc([C@@H](C)OC)no1 | 748,081,060 | KMDUOKHPSIYHLX-DTWKUNHWSA-N | 286.401 | 1.882 | 0 | 10 | CDAE | null | CC[C@H](C)NC(=S)N(C)Cc1nc([C@@H](C)OC)no1 | true | CCC(C)CC(C)C(C)CC1CCC(C(C)CC)C1 | c1ncon1 | 286.401 | 76.6757 | 1.8818 | 5 | 1 |
CN(C[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)S(=O)(=O)[C@H]1CC[C@H](CO)C1 | 2,191,012,023 | ZWSZWUTXRIRAPM-UDSBVESLSA-N | 299.436 | 1.311 | 0 | 10 | CDAE | null | CN(C[C@H]1[C@H]2C[C@@H]3[C@H](C2)[C@@H]31)S(=O)(=O)[C@H]1CC[C@H](CO)C1 | false | CCC1CCC(C(C)(C)C(C)CC2C3CC4C(C3)C24)C1 | O=S(=O)(NCC1C2CC3C(C2)C13)C1CCCC1 | 299.436 | 76.4486 | 1.311 | 3 | 1 |
N[C@@H]1C[C@@H]2CCC[C@@H]2[C@@H]1CN1CC[C@H](O)[C@@H]2CC[C@H]21 | 2,133,735,980 | GIXSLZDSBLEMSO-UARVYYKOSA-N | 264.413 | 1.595 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2CCC[C@@H]2[C@@H]1CN1CC[C@H](O)[C@@H]2CC[C@H]21 | true | CC1CCC(CC2C(C)CC3CCCC32)C2CCC12 | C1CC2CCC(CN3CCCC4CCC43)C2C1 | 264.413 | 75.6222 | 1.5951 | 3 | 2 |
COC(=O)c1cccnc1Cn1cnc(C(C)(C)C)n1 | 383,615,670 | AMNMGVPEQJKHTM-UHFFFAOYSA-N | 274.324 | 1.806 | 0 | 10 | CDAE | null | COC(=O)c1cccnc1Cn1cnc(C(C)(C)C)n1 | true | CCC(C)C1CCCCC1CC1CCC(C(C)(C)C)C1 | c1ccc(Cn2cncn2)nc1 | 274.324 | 73.4005 | 1.8055 | 6 | 0 |
CCO[C@@H]1CN(C(=O)CCc2ccc(F)c(F)c2)C[C@H]1O | 1,074,607,397 | VGEKMCLQMIVKGW-ZIAGYGMSSA-N | 299.317 | 1.506 | 0 | 10 | CDAE | null | CCO[C@@H]1CN(C(=O)CCc2ccc(F)c(F)c2)C[C@H]1O | true | CCCC1CC(C(C)CCC2CCC(C)C(C)C2)CC1C | O=C(CCc1ccccc1)N1CCCC1 | 299.317 | 72.6798 | 1.5056 | 3 | 1 |
CC(C)COC[C@@H]1CCN(C[C@]2(C)C=CCN2)C1 | 2,221,374,424 | ONJOEIWBAPZMRA-CABCVRRESA-N | 252.402 | 1.899 | 0 | 10 | CDAE | null | CC(C)COC[C@@H]1CCN(C[C@]2(C)C=CCN2)C1 | true | CC(C)CCCC1CCC(CC2(C)CCCC2)C1 | C1=CC(CN2CCCC2)NC1 | 252.402 | 75.7517 | 1.899 | 3 | 1 |
CC(C)=CCNC/C=C/CNC(=O)c1csc(O)n1 | 1,483,049,731 | PWYYFYUJAPZDHE-ONEGZZNKSA-N | 281.381 | 1.691 | 0 | 10 | CDAE | null | CC(C)=CCNC/C=C/CNC(=O)c1csc(O)n1 | true | CC(C)CCCCCCCCC(C)C1CCC(C)C1 | c1cscn1 | 281.381 | 77.5527 | 1.6905 | 5 | 3 |
O=C(C[C@@H]1C[C@H]2CC[C@H]1O2)N1CC[C@@H](N2CCC2)C1 | 912,902,771 | FVKSUFFFDSBOHC-REWJHTLYSA-N | 264.369 | 1.251 | 0 | 10 | CDAE | null | O=C(C[C@@H]1C[C@H]2CC[C@H]1O2)N1CC[C@@H](N2CCC2)C1 | true | CC(CC1CC2CCC1C2)C1CCC(C2CCC2)C1 | O=C(CC1CC2CCC1O2)N1CCC(N2CCC2)C1 | 264.369 | 71.794 | 1.2506 | 3 | 0 |
N=c1cc(C[C@@H](O)[C@H]2NCCC23CCCC3)cc[nH]1 | 2,122,679,308 | UYAFTSFSROTPDJ-TZMCWYRMSA-N | 261.369 | 1.32 | 0 | 10 | CDAE | null | N=c1cc(C[C@@H](O)[C@H]2NCCC23CCCC3)cc[nH]1 | true | CC1CCCC(CC(C)C2CCCC23CCCC3)C1 | N=c1cc(CCC2NCCC23CCCC3)cc[nH]1 | 261.369 | 73.6669 | 1.31987 | 3 | 4 |
COCCCCOCc1nn(C)cc1CNCCOC | 2,202,667,126 | INSJVMYUUANUED-UHFFFAOYSA-N | 285.388 | 1.099 | 0 | 10 | CDAE | null | COCCCCOCc1nn(C)cc1CNCCOC | true | CCCCCCCCC1CC(C)CC1CCCCCC | c1cn[nH]c1 | 285.388 | 77.5567 | 1.0993 | 6 | 1 |
C[C@]1(c2ccc(N)cc2)N[C@H](C(=O)O)C2(CCC2)O1 | 2,131,454,994 | YFOHJYHBTXUBFY-YPMHNXCESA-N | 262.309 | 1.437 | 0 | 10 | CDAE | null | C[C@]1(c2ccc(N)cc2)N[C@H](C(=O)O)C2(CCC2)O1 | true | CC1CCC(C2(C)CC(C(C)C)C3(CCC3)C2)CC1 | c1ccc(C2NCC3(CCC3)O2)cc1 | 262.309 | 70.4329 | 1.4372 | 4 | 3 |
N[C@H](CC12COCC(C1)C2)[C@@]1(O)CC2C[C@@H]3C1[C@@H]3C2 | 2,264,478,242 | IGWMLKQDQPLSGT-TVRZYYIOSA-N | 263.381 | 1.537 | 0 | 10 | CDAE | null | N[C@H](CC12COCC(C1)C2)[C@@]1(O)CC2C[C@@H]3C1[C@@H]3C2 | true | CC(CC12CCCC(C1)C2)C1(C)CC2CC3C(C2)C31 | C1OCC2(CCC3CC4CC5C(C4)C35)CC1C2 | 263.381 | 71.3292 | 1.5374 | 3 | 2 |
COc1ccc(O[C@H](C)C(=O)N[C@H](C)C[S@@](C)=O)cc1 | 344,970,585 | JHWIRRIAIZLIQI-SUTOTMHJSA-N | 299.392 | 1.346 | 0 | 10 | CDAE | null | COc1ccc(O[C@H](C)C(=O)N[C@H](C)C[S@@](C)=O)cc1 | true | CCC1CCC(CC(C)C(C)CC(C)CC(C)C)CC1 | c1ccccc1 | 299.392 | 79.6221 | 1.3457 | 4 | 1 |
CN1CCN(CCCN(C)C(=O)/C=C\C2CC2)CC1 | 491,909,925 | AHESBFBGFMCBJZ-SREVYHEPSA-N | 265.401 | 1.049 | 0 | 10 | CDAE | null | CN1CCN(CCCN(C)C(=O)/C=C\C2CC2)CC1 | true | CC1CCC(CCCC(C)C(C)CCC2CC2)CC1 | O=C(C=CC1CC1)NCCCN1CCNCC1 | 265.401 | 78.055 | 1.0485 | 3 | 0 |
CSC1CCC(c2nc(N3CCN[C@H](C)C3)n[nH]2)CC1 | 720,473,787 | NZHBBFGQOLWXCB-VOMCLLRMSA-N | 295.456 | 1.992 | 0 | 10 | CDAE | null | CSC1CCC(c2nc(N3CCN[C@H](C)C3)n[nH]2)CC1 | true | CCC1CCC(C2CCC(C3CCCC(C)C3)C2)CC1 | C1CCC(c2nc(N3CCNCC3)n[nH]2)CC1 | 295.456 | 84.5724 | 1.992 | 5 | 2 |
CN[C@@H](c1ncsn1)[C@H](O)c1nccn1C(C)(C)C | 2,133,286,625 | VNFSCRBRELMNAB-BDAKNGLRSA-N | 281.385 | 1.484 | 0 | 10 | CDAE | null | CN[C@@H](c1ncsn1)[C@H](O)c1nccn1C(C)(C)C | true | CCC(C1CCCC1)C(C)C1CCCC1C(C)(C)C | c1c[nH]c(CCc2ncsn2)n1 | 281.385 | 73.8925 | 1.4837 | 7 | 2 |
CN(Cc1oncc1C(=O)O)[C@H]1CO[C@@H](C(F)(F)F)C1 | 2,185,547,894 | WNVVXKZVTZOGKI-HZGVNTEJSA-N | 294.229 | 1.524 | 0 | 10 | CDAE | null | CN(Cc1oncc1C(=O)O)[C@H]1CO[C@@H](C(F)(F)F)C1 | true | CC(C)C1CCCC1CC(C)C1CCC(C(C)(C)C)C1 | c1cc(CNC2CCOC2)on1 | 294.229 | 59.1293 | 1.5244 | 5 | 1 |
Nc1cc(F)c(NC[C@H]2C[C@@H]3COC[C@@H]3O2)cc1N | 2,331,493,904 | LUXFZSXQURTXKX-RBDZCENOSA-N | 267.304 | 1.206 | 0 | 10 | CDAE | null | Nc1cc(F)c(NC[C@H]2C[C@@H]3COC[C@@H]3O2)cc1N | true | CC1CC(C)C(CCC2CC3CCCC3C2)CC1C | c1ccc(NCC2CC3COCC3O2)cc1 | 267.304 | 71.3015 | 1.2059 | 5 | 3 |
CCC[C@@]1([C@H](O)CC(COC)COC)CCCN1 | 2,078,655,505 | QDUJWBHAHXPINC-KGLIPLIRSA-N | 259.39 | 1.569 | 0 | 10 | CDAE | null | CCC[C@@]1([C@H](O)CC(COC)COC)CCCN1 | true | CCCC(CCC)CC(C)C1(CCC)CCCC1 | C1CCNC1 | 259.39 | 72.7415 | 1.5687 | 4 | 2 |
Cc1nc(CCNC(=O)C[C@H](CN)C2CCCC2)no1 | 686,967,669 | OBRJAUGMQMFOBI-GFCCVEGCSA-N | 280.372 | 1.192 | 0 | 10 | CDAE | null | Cc1nc(CCNC(=O)C[C@H](CN)C2CCCC2)no1 | true | CCC(CC(C)CCCC1CCC(C)C1)C1CCCC1 | O=C(CCC1CCCC1)NCCc1ncon1 | 280.372 | 74.8681 | 1.19192 | 5 | 2 |
Cc1cc(N[C@H]2CCCOC2)cc(C(=O)O)c1N | 94,695,467 | NZVBLEXQLPSFTQ-VIFPVBQESA-N | 250.298 | 1.866 | 0 | 10 | CDAE | null | Cc1cc(N[C@H]2CCCOC2)cc(C(=O)O)c1N | true | CC(C)C1CC(CC2CCCCC2)CC(C)C1C | c1ccc(NC2CCCOC2)cc1 | 250.298 | 70.0144 | 1.86632 | 4 | 3 |
NCc1cccnc1NS(=O)(=O)CCCC(F)(F)F | 323,163,750 | SVAHWZYDMYAWGV-UHFFFAOYSA-N | 297.302 | 1.625 | 0 | 10 | CDAE | null | NCc1cccnc1NS(=O)(=O)CCCC(F)(F)F | true | CCC1CCCCC1CC(C)(C)CCCC(C)(C)C | c1ccncc1 | 297.302 | 64.8269 | 1.6245 | 4 | 2 |
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