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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCCCNC(=S)N(C)C[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,000,208,968 | PMMPIHZAJPOAPV-CNDDSTCGSA-N | 256.415 | 1.875 | 0 | 10 | CDAE | null | COCCCNC(=S)N(C)C[C@@H]1C[C@@H]2C[C@@H]2C1 | true | CCCCCCC(C)C(C)CC1CC2CC2C1 | C1CC2CC2C1 | 256.415 | 74.0447 | 1.8753 | 2 | 1 |
CO[C@H]1CCC[C@H]1N(C)c1ccnc(CO)c1C | 2,084,815,284 | HVTDFLRXGNIZDZ-KGLIPLIRSA-N | 250.342 | 1.886 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@H]1N(C)c1ccnc(CO)c1C | true | CCC1CCCC(C(C)C2CCCC2CC)C1C | c1cc(NC2CCCC2)ccn1 | 250.342 | 71.7358 | 1.88602 | 4 | 1 |
N[C@@H](CC(=O)N1CC[C@@H]2C[C@]2(F)C1)C1CCCC1 | 2,312,564,944 | XJHSJOSWHXQOQB-DYEKYZERSA-N | 254.349 | 1.855 | 0 | 10 | CDAE | null | N[C@@H](CC(=O)N1CC[C@@H]2C[C@]2(F)C1)C1CCCC1 | true | CC(CC(C)C1CCC2CC2(C)C1)C1CCCC1 | O=C(CCC1CCCC1)N1CCC2CC2C1 | 254.349 | 67.6934 | 1.8545 | 2 | 1 |
COc1ncc([C@@H](O)c2coc(C(C)C)n2)c(OC)n1 | 2,294,837,037 | CPXSGVCHVPGFFL-SNVBAGLBSA-N | 279.296 | 1.687 | 0 | 10 | CDAE | null | COc1ncc([C@@H](O)c2coc(C(C)C)n2)c(OC)n1 | true | CCC1CCC(C(C)C2CCC(C(C)C)C2)C(CC)C1 | c1ncc(Cc2cocn2)cn1 | 279.296 | 69.7898 | 1.6869 | 7 | 1 |
COCCNC[C@]1(C)CC[C@H]([C@@H]2CCCCO2)O1 | 695,025,930 | WUEXYYWJARQVRY-MJBXVCDLSA-N | 257.374 | 1.729 | 0 | 10 | CDAE | null | COCCNC[C@]1(C)CC[C@H]([C@@H]2CCCCO2)O1 | true | CCCCCCC1(C)CCC(C2CCCCC2)C1 | C1CCC(C2CCCO2)OC1 | 257.374 | 70.8487 | 1.7292 | 4 | 1 |
CCn1nccc1[C@H]1NC[C@@]2(CCCOC2)CO1 | 2,028,012,490 | QAJHVOIAXPJYTO-QWHCGFSZSA-N | 251.33 | 1.318 | 0 | 10 | CDAE | null | CCn1nccc1[C@H]1NC[C@@]2(CCCOC2)CO1 | true | CCC1CCCC1C1CCC2(CCCCC2)CC1 | c1cc(C2NCC3(CCCOC3)CO2)[nH]n1 | 251.33 | 67.0827 | 1.3182 | 5 | 1 |
CCCOC1(CNC(=O)[C@@H]2[C@@H](N)[C@H]3CCC[C@@H]32)CC1 | 2,330,423,454 | BRAFBKNXQQBCRP-CYDGBPFRSA-N | 266.385 | 1.435 | 0 | 10 | CDAE | null | CCCOC1(CNC(=O)[C@@H]2[C@@H](N)[C@H]3CCC[C@@H]32)CC1 | true | CCCCC1(CCC(C)C2C(C)C3CCCC32)CC1 | O=C(NCC1CC1)C1CC2CCCC21 | 266.385 | 73.5141 | 1.4352 | 3 | 2 |
Nc1cccc(C(=O)N[C@]23CCCNC[C@@H]2C3)c1Cl | 1,876,516,403 | WYTXFKAUALLCDS-XPTSAGLGSA-N | 279.771 | 1.794 | 0 | 10 | CDAE | null | Nc1cccc(C(=O)N[C@]23CCCNC[C@@H]2C3)c1Cl | true | CC1CCCC(C(C)CC23CCCCCC2C3)C1C | O=C(NC12CCCNCC1C2)c1ccccc1 | 279.771 | 76.2723 | 1.7941 | 3 | 3 |
CCc1ccc([C@@H](NN)C2CCS(=O)(=O)CC2)o1 | 689,690,771 | ZYNBJDSFTYKCEN-LBPRGKRZSA-N | 272.37 | 1.171 | 0 | 10 | CDAE | null | CCc1ccc([C@@H](NN)C2CCS(=O)(=O)CC2)o1 | true | CCC1CCC(C(CC)C2CCC(C)(C)CC2)C1 | O=S1(=O)CCC(Cc2ccco2)CC1 | 272.37 | 69.5279 | 1.1712 | 5 | 2 |
COC(C)(C)CN[C@@H]([C@H]1CCOC1)C(F)(F)F | 1,940,269,810 | VFOPUIRHKKHSTL-IUCAKERBSA-N | 255.28 | 1.968 | 0 | 10 | CDAE | null | COC(C)(C)CN[C@@H]([C@H]1CCOC1)C(F)(F)F | true | CCC(C)(C)CCC(C1CCCC1)C(C)(C)C | C1CCOC1 | 255.28 | 57.8597 | 1.9684 | 3 | 1 |
CC=C[C@@H](NCC)[C@H](O)c1sc(N(C)C)nc1OC | 1,922,583,803 | YIVQTZZTBGOQFO-ZJUUUORDSA-N | 285.413 | 1.805 | 0 | 10 | CDAE | null | CC=C[C@@H](NCC)[C@H](O)c1sc(N(C)C)nc1OC | true | CCCC(CCC)C(C)C1CC(C(C)C)CC1CC | c1cscn1 | 285.413 | 80.2315 | 1.8053 | 6 | 2 |
CC(C)CO[C@@H](C)CNC(=O)N[C@](C)(C(=O)O)C1CC1 | 2,165,516,907 | UDCIWEVLABECPF-HZMBPMFUSA-N | 286.372 | 1.6 | 0 | 10 | CDAE | null | CC(C)CO[C@@H](C)CNC(=O)N[C@](C)(C(=O)O)C1CC1 | true | CC(C)CCC(C)CCC(C)CC(C)(C(C)C)C1CC1 | C1CC1 | 286.372 | 75.5512 | 1.6 | 3 | 3 |
CS[C@@H]1CC[C@@H]1N(C)C(=O)[C@@H](N)[C@@H](O)C(C)(C)C | 2,328,245,327 | OEZHJBIKYZDROK-ZRUFSTJUSA-N | 274.43 | 1.073 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@@H]1N(C)C(=O)[C@@H](N)[C@@H](O)C(C)(C)C | true | CCC1CCC1C(C)C(C)C(C)C(C)C(C)(C)C | C1CCC1 | 274.43 | 76.5322 | 1.0731 | 4 | 2 |
Cc1nnc(CN(C)[C@@H](CN)[C@@H]2CC3CCC2CC3)o1 | 2,171,794,496 | KTIQTDCNYWVEGN-PQAZSJQKSA-N | 278.4 | 1.963 | 0 | 10 | CDAE | null | Cc1nnc(CN(C)[C@@H](CN)[C@@H]2CC3CCC2CC3)o1 | true | CCC(C(C)CC1CCC(C)C1)C1CC2CCC1CC2 | c1nnc(CNCC2CC3CCC2CC3)o1 | 278.4 | 76.8994 | 1.96342 | 5 | 1 |
COC(=O)c1ccc(O[C@@H]2CCNC2=O)cc1Cl | 768,940,682 | HWDWSRQMAHURDN-SNVBAGLBSA-N | 269.684 | 1.394 | 0 | 10 | CDAE | null | COC(=O)c1ccc(O[C@@H]2CCNC2=O)cc1Cl | true | CCC(C)C1CCC(CC2CCCC2C)CC1C | O=C1NCCC1Oc1ccccc1 | 269.684 | 64.8342 | 1.3939 | 4 | 1 |
CC[C@]1(C)C[C@@](CN)(N2CCC[C@H]2CN(C)C)CO1 | 2,132,902,321 | AHRQZJDIUOWXPC-ZNMIVQPWSA-N | 269.433 | 1.299 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@@](CN)(N2CCC[C@H]2CN(C)C)CO1 | true | CCC1(C)CCC(CC)(C2CCCC2CC(C)C)C1 | C1CCN(C2CCOC2)C1 | 269.433 | 79.3324 | 1.2989 | 4 | 1 |
COCC[C@]1([C@@H](O)c2ccc(COC)cn2)CCNC1 | 2,202,157,937 | AEEURJVDRULWKZ-LSDHHAIUSA-N | 280.368 | 1.278 | 0 | 10 | CDAE | null | COCC[C@]1([C@@H](O)c2ccc(COC)cn2)CCNC1 | true | CCCCC1(C(C)C2CCC(CCC)CC2)CCCC1 | c1ccc(CC2CCNC2)nc1 | 280.368 | 76.3225 | 1.2776 | 5 | 2 |
CCn1nccc1[C@H](O)[C@@H](N)c1cc(OC)ccc1F | 2,203,030,107 | XQKMZAKHAGFESD-KBPBESRZSA-N | 279.315 | 1.784 | 0 | 10 | CDAE | null | CCn1nccc1[C@H](O)[C@@H](N)c1cc(OC)ccc1F | true | CCC1CCC(C)C(C(C)C(C)C2CCCC2CC)C1 | c1ccc(CCc2ccn[nH]2)cc1 | 279.315 | 72.7412 | 1.7841 | 5 | 2 |
CCN(CC)C[C@@H](O)COc1cc(C(=O)O)ccc1C | 312,342,809 | JBOQITVBCQLSNZ-CYBMUJFWSA-N | 281.352 | 1.775 | 0 | 10 | CDAE | null | CCN(CC)C[C@@H](O)COc1cc(C(=O)O)ccc1C | true | CCC(CC)CC(C)CCC1CC(C(C)C)CCC1C | c1ccccc1 | 281.352 | 77.4281 | 1.77472 | 4 | 2 |
CCC(=O)NCCCN(CC)C(=O)[C@H]1CCN(C)[C@@H](C)C1 | 1,703,679,775 | YYOUZKPLFAPCIB-KBPBESRZSA-N | 297.443 | 1.482 | 0 | 10 | CDAE | null | CCC(=O)NCCCN(CC)C(=O)[C@H]1CCN(C)[C@@H](C)C1 | true | CCC(C)CCCCC(CC)C(C)C1CCC(C)C(C)C1 | C1CCNCC1 | 297.443 | 84.9877 | 1.4815 | 3 | 1 |
Cc1ccccc1S(=O)(=O)N1C[C@H](CN)C2(CC2)C1 | 2,087,798,918 | WTGUHUXJXUVZSB-LBPRGKRZSA-N | 280.393 | 1.354 | 0 | 10 | CDAE | null | Cc1ccccc1S(=O)(=O)N1C[C@H](CN)C2(CC2)C1 | true | CCC1CC(C(C)(C)C2CCCCC2C)CC12CC2 | O=S(=O)(c1ccccc1)N1CCC2(CC2)C1 | 280.393 | 74.1492 | 1.35442 | 3 | 1 |
COC[C@@]1(F)CCN(CC(F)(F)CNC2CC2)C1 | 2,059,279,522 | HINQYHLVNKVPMM-LLVKDONJSA-N | 266.307 | 1.434 | 0 | 10 | CDAE | null | COC[C@@]1(F)CCN(CC(F)(F)CNC2CC2)C1 | true | CCCC1(C)CCC(CC(C)(C)CCC2CC2)C1 | C1CCN(CCCNC2CC2)C1 | 266.307 | 62.7437 | 1.4341 | 3 | 1 |
CC1(C)CC[C@H](N)CN1C(=O)[C@H]1CC[C@H](C(=O)O)CC1 | 2,204,543,083 | ISXKKAHIXHUDDG-SRVKXCTJSA-N | 282.384 | 1.606 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](N)CN1C(=O)[C@H]1CC[C@H](C(=O)O)CC1 | true | CC1CCC(C)(C)C(C(C)C2CCC(C(C)C)CC2)C1 | O=C(C1CCCCC1)N1CCCCC1 | 282.384 | 76.0852 | 1.6057 | 3 | 2 |
O=C(O[C@@H]1CCOc2ccccc21)[C@@H]1CCn2cnnc2C1 | 1,849,528,248 | LLYFCWNWSZCEJQ-BXUZGUMPSA-N | 299.33 | 1.908 | 0 | 10 | CDAE | null | O=C(O[C@@H]1CCOc2ccccc21)[C@@H]1CCn2cnnc2C1 | true | CC(CC1CCCC2CCCCC21)C1CCC2CCCC2C1 | O=C(OC1CCOc2ccccc21)C1CCn2cnnc2C1 | 299.33 | 77.22 | 1.9075 | 6 | 0 |
CN([C@H]1CC[C@@]2(C)C[C@@H]12)[C@@]1(CN)COCC1(C)C | 2,310,551,915 | DQLOWFNWHKKFDD-JURCDPSOSA-N | 252.402 | 1.861 | 0 | 10 | CDAE | null | CN([C@H]1CC[C@@]2(C)C[C@@H]12)[C@@]1(CN)COCC1(C)C | true | CCC1(C(C)C2CCC3(C)CC23)CCCC1(C)C | C1CC(NC2CCC3CC32)CO1 | 252.402 | 73.3844 | 1.8607 | 3 | 1 |
C[C@@H](N)c1nc(CN(C)CC2=CCCOC2)cs1 | 696,900,730 | AEQXPMDUKBYKNJ-SNVBAGLBSA-N | 267.398 | 1.941 | 0 | 10 | CDAE | null | C[C@@H](N)c1nc(CN(C)CC2=CCCOC2)cs1 | true | CC(CC1CCCCC1)CC1CCC(C(C)C)C1 | C1=C(CNCc2cscn2)COCC1 | 267.398 | 74.5694 | 1.9413 | 5 | 1 |
CO[C@H]1C[C@@H](CN(C)CCOC2CNC2)C12CCC2 | 2,133,778,998 | KUNKELJHKQMVIQ-JSGCOSHPSA-N | 268.401 | 1.112 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CN(C)CCOC2CNC2)C12CCC2 | true | CCC1CC(CC(C)CCCC2CCC2)C12CCC2 | C1CC2(C1)CCC2CNCCOC1CNC1 | 268.401 | 75.2947 | 1.1118 | 4 | 1 |
C[C@]1(C(=O)O)CN([C@H]2CCC3(CCNCC3)C2)CCO1 | 2,197,616,514 | CYQSYTGVCWXZPY-GXTWGEPZSA-N | 282.384 | 1.084 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CN([C@H]2CCC3(CCNCC3)C2)CCO1 | true | CC(C)C1(C)CCCC(C2CCC3(CCCCC3)C2)C1 | C1CC2(CCN1)CCC(N1CCOCC1)C2 | 282.384 | 75.7415 | 1.0842 | 4 | 2 |
O=C(O)CCCCCCNC(=O)N1CC[C@H](O)[C@H](F)C1 | 1,968,083,763 | QCWLLYDMKZLFTK-MNOVXSKESA-N | 290.335 | 1.136 | 0 | 10 | CDAE | null | O=C(O)CCCCCCNC(=O)N1CC[C@H](O)[C@H](F)C1 | true | CC(C)CCCCCCCC(C)C1CCC(C)C(C)C1 | C1CCNCC1 | 290.335 | 71.2123 | 1.1358 | 3 | 3 |
C[C@@H]1[C@@H](C(=O)O)CCN[C@H]1c1ccccc1S(C)(=O)=O | 2,183,460,219 | KUNZYDYGUZRWIG-GBIKHYSHSA-N | 297.376 | 1.461 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](C(=O)O)CCN[C@H]1c1ccccc1S(C)(=O)=O | true | CC(C)C1CCCC(C2CCCCC2C(C)(C)C)C1C | c1ccc(C2CCCCN2)cc1 | 297.376 | 75.2023 | 1.4614 | 4 | 2 |
CC[C@@]1(C(=O)O)CCCCN1CCCNC1CC1 | 2,059,164,015 | CFAOYTPPMJYVBE-AWEZNQCLSA-N | 254.374 | 1.848 | 0 | 10 | CDAE | null | CC[C@@]1(C(=O)O)CCCCN1CCCNC1CC1 | true | CCC1(C(C)C)CCCCC1CCCCC1CC1 | C1CCN(CCCNC2CC2)CC1 | 254.374 | 71.7235 | 1.8478 | 3 | 2 |
CCCN[C@@](CC)(Cn1nc(Cl)nc1Cl)C(=O)O | 2,253,928,495 | GQQNBATUYFSSTE-JTQLQIEISA-N | 295.17 | 1.818 | 0 | 10 | CDAE | null | CCCN[C@@](CC)(Cn1nc(Cl)nc1Cl)C(=O)O | true | CCCCC(CC)(CC1CC(C)CC1C)C(C)C | c1nc[nH]n1 | 295.17 | 68.9935 | 1.8179 | 5 | 2 |
CC(C)(C)C[C@@H](N)CC(=O)NC1(C(=O)O)CC(F)(F)C1 | 2,152,600,754 | IOGKYYYVOMGPPB-QMMMGPOBSA-N | 292.326 | 1.509 | 0 | 10 | CDAE | null | CC(C)(C)C[C@@H](N)CC(=O)NC1(C(=O)O)CC(F)(F)C1 | true | CC(CC(C)CC1(C(C)C)CC(C)(C)C1)CC(C)(C)C | C1CCC1 | 292.326 | 69.3549 | 1.5087 | 3 | 3 |
CC[C@@H](O)CN(C)C(=O)C(C)(C)NC(=O)OC(C)(C)C | 1,971,161,539 | RYABXNMGNHLYQV-SNVBAGLBSA-N | 288.388 | 1.519 | 0 | 10 | CDAE | null | CC[C@@H](O)CN(C)C(=O)C(C)(C)NC(=O)OC(C)(C)C | true | CCC(C)CC(C)C(C)C(C)(C)CC(C)CC(C)(C)C | 288.388 | 77.3835 | 1.519 | 4 | 2 | |
COCC12COC(CN(C)CC[C@H]3CCCO3)(C1)C2 | 2,103,334,469 | AWEGJRKKXSUNAJ-WLYUNCDWSA-N | 269.385 | 1.683 | 0 | 10 | CDAE | null | COCC12COC(CN(C)CC[C@H]3CCCO3)(C1)C2 | true | CCCC12CCC(CC(C)CCC3CCCC3)(C1)C2 | C1COC(CCNCC23CC(CO2)C3)C1 | 269.385 | 73.314 | 1.6829 | 4 | 0 |
C[C@@H]1CC[C@H](CO)CN1[C@](C)(C(=O)O)C(C)(C)C | 2,322,632,215 | VXSFASZLEGLHLP-UHIISALHSA-N | 257.374 | 1.969 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CO)CN1[C@](C)(C(=O)O)C(C)(C)C | true | CCC1CCC(C)C(C(C)(C(C)C)C(C)(C)C)C1 | C1CCNCC1 | 257.374 | 71.4736 | 1.9686 | 3 | 2 |
O=C(O)[C@@]1(O[C@@H]2CCOC[C@H]2F)C[C@@H]2COC[C@@H]2C1 | 1,888,392,554 | XZYHQRCGYYLYDM-UYNYGYNWSA-N | 274.288 | 1.01 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@@H]2CCOC[C@H]2F)C[C@H]2COC[C@H]2C1 | false | CC1CCCCC1CC1(C(C)C)CC2CCCC2C1 | C1CC(OC2CC3COCC3C2)CCO1 | 274.288 | 62.6048 | 1.0098 | 4 | 1 |
CC(C)CC(=O)N1C[C@H](NC(=O)COC(C)C)C(C)(C)C1 | 1,509,556,628 | MVYLYXGBZJXOQH-ZDUSSCGKSA-N | 298.427 | 1.811 | 0 | 10 | CDAE | null | CC(C)CC(=O)N1C[C@H](NC(=O)COC(C)C)C(C)(C)C1 | true | CC(C)CCC(C)CC1CC(C(C)CC(C)C)CC1(C)C | C1CCNC1 | 298.427 | 82.8347 | 1.8107 | 3 | 1 |
O=C(c1cc[nH]c1)N1CCN(Cc2cncc(F)c2)CC1 | 1,364,946,568 | VZLYSODQHDVPRA-UHFFFAOYSA-N | 288.326 | 1.507 | 0 | 10 | CDAE | null | O=C(c1cc[nH]c1)N1CCN(Cc2cncc(F)c2)CC1 | true | CC1CCCC(CC2CCC(C(C)C3CCCC3)CC2)C1 | O=C(c1cc[nH]c1)N1CCN(Cc2cccnc2)CC1 | 288.326 | 76.1682 | 1.5068 | 3 | 1 |
Cn1c(CNC[C@H](O)c2cnc[nH]2)nc2ccccc21 | 2,144,893,349 | IEHVAUIGDKEYHQ-ZDUSSCGKSA-N | 271.324 | 1.12 | 0 | 10 | CDAE | null | Cn1c(CNC[C@H](O)c2cnc[nH]2)nc2ccccc21 | true | CC(CCCC1CC2CCCCC2C1C)C1CCCC1 | c1ccc2[nH]c(CNCCc3cnc[nH]3)nc2c1 | 271.324 | 75.9682 | 1.1196 | 5 | 3 |
CCCNC(=O)CN(C)c1cc(C)nc(C)c1N | 1,921,372,914 | APASMWIIAGXMNV-UHFFFAOYSA-N | 250.346 | 1.243 | 0 | 10 | CDAE | null | CCCNC(=O)CN(C)c1cc(C)nc(C)c1N | true | CCCCC(C)CC(C)C1CC(C)CC(C)C1C | c1ccncc1 | 250.346 | 74.6941 | 1.24304 | 4 | 2 |
COc1ccccc1[C@@H](O)CN(C)C1CC(OC)C1 | 1,914,839,192 | DUQQXAXYJDNLDM-YIZWMMSDSA-N | 265.353 | 1.838 | 0 | 10 | CDAE | null | COc1ccccc1[C@@H](O)CN(C)C1CC(OC)C1 | true | CCC1CC(C(C)CC(C)C2CCCCC2CC)C1 | c1ccc(CCNC2CCC2)cc1 | 265.353 | 74.4028 | 1.8378 | 4 | 1 |
COc1cn(C)nc1[C@@H](C)NC(=O)c1nccnc1Cl | 1,156,904,435 | TWYSMCWQECDNCC-SSDOTTSWSA-N | 295.73 | 1.363 | 0 | 10 | CDAE | null | COc1cn(C)nc1[C@@H](C)NC(=O)c1nccnc1Cl | true | CCC1CC(C)CC1C(C)CC(C)C1CCCCC1C | O=C(NCc1cc[nH]n1)c1cnccn1 | 295.73 | 72.6832 | 1.3631 | 6 | 1 |
Cn1ncc(CN2CC(C)(C)CS2(=O)=O)c1Cl | 2,301,096,948 | UEXGYECLULDWKX-UHFFFAOYSA-N | 277.777 | 1.245 | 0 | 10 | CDAE | null | Cn1ncc(CN2CC(C)(C)CS2(=O)=O)c1Cl | true | CC1CCC(CC2CC(C)(C)CC2(C)C)C1C | O=S1(=O)CCCN1Cc1cn[nH]c1 | 277.777 | 66.1958 | 1.2451 | 4 | 0 |
CCN[C@@H]1CCC(F)(F)C[C@H]1OC[C@]1(C)COCCO1 | 2,174,172,683 | XYSRHWJNGGNDEB-UPJWGTAASA-N | 293.354 | 1.974 | 0 | 10 | CDAE | null | CCN[C@@H]1CCC(F)(F)C[C@H]1OC[C@]1(C)COCCO1 | true | CCCC1CCC(C)(C)CC1CCC1(C)CCCCC1 | C1CCC(OCC2COCCO2)CC1 | 293.354 | 71.1787 | 1.9744 | 4 | 1 |
CCOC1CC(O)([C@@H](NC)c2c(Cl)cnn2CC)C1 | 2,091,925,943 | KNGKBGJZGSCBIQ-YHECAPGISA-N | 287.791 | 1.747 | 0 | 10 | CDAE | null | CCOC1CC(O)([C@@H](NC)c2c(Cl)cnn2CC)C1 | true | CCCC1CC(C)(C(CC)C2C(C)CCC2CC)C1 | c1cc(CC2CCC2)[nH]n1 | 287.791 | 74.3095 | 1.7469 | 5 | 2 |
C[C@@H]1COCC[C@H]1N(C)CCC1(N)CCN(C)CC1 | 2,092,810,144 | WKQXUBRZXDXBGF-ZIAGYGMSSA-N | 269.433 | 1.156 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@H]1N(C)CCC1(N)CCN(C)CC1 | true | CC1CCC(C)(CCC(C)C2CCCCC2C)CC1 | C1CC(CCNC2CCOCC2)CCN1 | 269.433 | 79.2844 | 1.1564 | 4 | 1 |
C[C@@H]1CN(CC[C@@H]2CCCCO2)C[C@@H](CCO)O1 | 1,972,576,631 | BYIUXJRQMYLHKE-HZSPNIEDSA-N | 257.374 | 1.417 | 0 | 10 | CDAE | null | C[C@@H]1CN(CC[C@@H]2CCCCO2)C[C@@H](CCO)O1 | true | CCCC1CC(C)CC(CCC2CCCCC2)C1 | C1CCC(CCN2CCOCC2)OC1 | 257.374 | 70.6858 | 1.4173 | 4 | 1 |
CC[C@@H]1[C@H](N)CC[C@H]1OCCN1CCOC[C@H]1C | 2,257,668,407 | WSAABIQNKGOJMS-AAVRWANBSA-N | 256.39 | 1.24 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](N)CC[C@H]1OCCN1CCOC[C@H]1C | true | CCC1C(C)CCC1CCCC1CCCCC1C | C1CCC(OCCN2CCOCC2)C1 | 256.39 | 72.5844 | 1.2396 | 4 | 1 |
CCOC(=O)CCSc1nnc(N)n1C(C)C | 62,801,045 | ROPWYSVUIWHSBL-UHFFFAOYSA-N | 258.347 | 1.487 | 0 | 10 | CDAE | null | CCOC(=O)CCSc1nnc(N)n1C(C)C | true | CCCC(C)CCCC1CCC(C)C1C(C)C | c1nnc[nH]1 | 258.347 | 66.7934 | 1.4865 | 7 | 1 |
Cc1cc(N[C@@H]2COC(C)(C)[C@@H]2O)c(F)cc1N | 2,078,736,771 | HCSFHZNAJYATLB-VXGBXAGGSA-N | 254.305 | 1.667 | 0 | 10 | CDAE | null | Cc1cc(N[C@@H]2COC(C)(C)[C@@H]2O)c(F)cc1N | true | CC1CC(C)C(CC2CCC(C)(C)C2C)CC1C | c1ccc(NC2CCOC2)cc1 | 254.305 | 68.9979 | 1.66652 | 4 | 3 |
CC(C)c1nnc(C(=O)[C@@H]2CCS(=O)(=O)C2)s1 | 2,024,965,401 | PTYOYWBQHVOHKN-SSDOTTSWSA-N | 274.367 | 1.279 | 0 | 10 | CDAE | null | CC(C)c1nnc(C(=O)[C@@H]2CCS(=O)(=O)C2)s1 | true | CC(C)C1CCC(C(C)C2CCC(C)(C)C2)C1 | O=C(c1nncs1)C1CCS(=O)(=O)C1 | 274.367 | 65.0893 | 1.2789 | 6 | 0 |
CNCC1(COc2ccc(CC(=O)O)cn2)CC1 | 2,083,111,922 | QFHMHYMKLQSNES-UHFFFAOYSA-N | 250.298 | 1.087 | 0 | 10 | CDAE | null | CNCC1(COc2ccc(CC(=O)O)cn2)CC1 | true | CCCC1(CCC2CCC(CC(C)C)CC2)CC1 | c1ccc(OCC2CC2)nc1 | 250.298 | 66.6655 | 1.0871 | 4 | 2 |
CCOC(=O)c1cccnc1OCc1ncoc1CN | 2,151,325,303 | LNXQSHPRHYINNI-UHFFFAOYSA-N | 277.28 | 1.284 | 0 | 10 | CDAE | null | CCOC(=O)c1cccnc1OCc1ncoc1CN | true | CCCC(C)C1CCCCC1CCC1CCCC1CC | c1ccc(OCc2cocn2)nc1 | 277.28 | 68.9199 | 1.284 | 7 | 1 |
Cc1cc(F)cc(C(=O)NC[C@@H]2CC(F)(F)CN2)c1 | 1,964,427,075 | ADWMRPVERIKLLM-NSHDSACASA-N | 272.27 | 1.861 | 0 | 10 | CDAE | null | Cc1cc(F)cc(C(=O)NC[C@@H]2CC(F)(F)CN2)c1 | true | CC1CC(C)CC(C(C)CCC2CCC(C)(C)C2)C1 | O=C(NCC1CCCN1)c1ccccc1 | 272.27 | 64.8249 | 1.86112 | 2 | 2 |
COC[C@H]1CN(C2(CN)CSCCSC2)C[C@@H]1C | 2,221,354,689 | XBIZQIMELJDDFT-NWDGAFQWSA-N | 290.498 | 1.378 | 0 | 10 | CDAE | null | COC[C@H]1CN(C2(CN)CSCCSC2)C[C@@H]1C | true | CCCC1CC(C2(CC)CCCCCC2)CC1C | C1CCN(C2CSCCSC2)C1 | 290.498 | 82.5384 | 1.3782 | 5 | 1 |
CC1(C)CCO[C@@H](CN2CCCN3CCC[C@H]3C2=O)C1 | 2,280,278,842 | SKRGJNZJZASCPY-KGLIPLIRSA-N | 280.412 | 1.888 | 0 | 10 | CDAE | null | CC1(C)CCO[C@@H](CN2CCCN3CCC[C@H]3C2=O)C1 | true | CC1C(CC2CCCC(C)(C)C2)CCCC2CCCC21 | O=C1C2CCCN2CCCN1CC1CCCCO1 | 280.412 | 78.547 | 1.8883 | 3 | 0 |
Cc1cc(NN)ccc1S(=O)(=O)NC[C@H]1CC[C@@H]1C | 2,267,795,461 | BGZFIKDJJGQFBS-GXSJLCMTSA-N | 283.397 | 1.605 | 0 | 10 | CDAE | null | Cc1cc(NN)ccc1S(=O)(=O)NC[C@H]1CC[C@@H]1C | true | CCC1CCC(C(C)(C)CCC2CCC2C)C(C)C1 | O=S(=O)(NCC1CCC1)c1ccccc1 | 283.397 | 76.0656 | 1.60502 | 4 | 3 |
N[C@@H]1COC2(CCN(C[C@H]3C[C@H]4C[C@@H]3C4)CC2)C1 | 2,222,274,080 | CVLYVYWFHKPKNI-RQJABVFESA-N | 250.386 | 1.615 | 0 | 10 | CDAE | null | N[C@@H]1COC2(CCN(C[C@H]3C[C@H]4C[C@@H]3C4)CC2)C1 | true | CC1CCC2(CCC(CC3CC4CC3C4)CC2)C1 | C1COC2(C1)CCN(CC1CC3CC1C3)CC2 | 250.386 | 71.2704 | 1.6147 | 3 | 1 |
NS(=O)(=O)c1ccccc1NC(=O)c1ccccc1 | 41,066,738 | ZLZPXJVEPKMYJO-UHFFFAOYSA-N | 276.317 | 1.586 | 0 | 10 | CDAE | null | NS(=O)(=O)c1ccccc1NC(=O)c1ccccc1 | true | CC(CC1CCCCC1C(C)(C)C)C1CCCCC1 | O=C(Nc1ccccc1)c1ccccc1 | 276.317 | 72.2104 | 1.5863 | 3 | 2 |
CC1(C2CCC2)CN(CC2(F)COCCOC2)C1 | 2,220,733,835 | FVEVUZVNEAOOQN-UHFFFAOYSA-N | 257.349 | 1.864 | 0 | 10 | CDAE | null | CC1(C2CCC2)CN(CC2(F)COCCOC2)C1 | true | CC1(CC2CC(C)(C3CCC3)C2)CCCCCC1 | C1CC(C2CN(CC3COCCOC3)C2)C1 | 257.349 | 67.365 | 1.8635 | 3 | 0 |
CC(C)[C@@H](CN1C[C@H](N(C)C)CC1(C)C)C(=N)N | 2,043,505,221 | VOTMMTGBWFURID-VXGBXAGGSA-N | 254.422 | 1.609 | 0 | 10 | CDAE | null | CC(C)[C@@H](CN1C[C@H](N(C)C)CC1(C)C)C(=N)N | true | CC(C)C1CC(CC(C(C)C)C(C)C)C(C)(C)C1 | C1CCNC1 | 254.422 | 77.9861 | 1.60907 | 3 | 2 |
CCCC(=O)N1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](C)OCC | 1,430,050,341 | UPMUABKAXCBYHZ-RWMBFGLXSA-N | 282.384 | 1.413 | 0 | 10 | CDAE | null | CCCC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)OCC | false | CCCC(C)C1CC2CCC(C1)C2C(C)C(C)CCC | C1CC2CNCC1N2 | 282.384 | 76.232 | 1.4133 | 3 | 0 |
CC(C)SC[C@H](N)C(=O)N1[C@@H](C)CCC[C@H]1C(=O)O | 2,119,495,294 | XPEXDQVUCGXWQY-DCAQKATOSA-N | 288.413 | 1.31 | 0 | 10 | CDAE | null | CC(C)SC[C@H](N)C(=O)N1[C@@H](C)CCC[C@H]1C(=O)O | true | CC(C)CCC(C)C(C)C1C(C)CCCC1C(C)C | C1CCNCC1 | 288.413 | 77.1522 | 1.3095 | 4 | 2 |
COCc1sncc1C(=O)[C@]1(O)CN[C@H]2CCCC[C@@H]21 | 2,179,443,256 | HCEJFYPOWOASIR-MJVIPROJSA-N | 296.392 | 1.365 | 0 | 10 | CDAE | null | COCc1sncc1C(=O)[C@]1(O)CN[C@H]2CCCC[C@@H]21 | true | CCCC1CCCC1C(C)C1(C)CCC2CCCCC21 | O=C(c1cnsc1)C1CNC2CCCCC21 | 296.392 | 75.856 | 1.3653 | 6 | 2 |
C[C@@H](N)[C@@H](c1cccc(Cl)c1)N1C[C@H](O)C[C@@H](O)C1 | 2,126,909,678 | ZRCWXIOFUUTLTR-JXJLXUTGSA-N | 284.787 | 1.156 | 0 | 10 | CDAE | null | C[C@@H](N)[C@@H](c1cccc(Cl)c1)N1C[C@H](O)C[C@@H](O)C1 | true | CC1CCCC(C(C(C)C)C2CC(C)CC(C)C2)C1 | c1ccc(CN2CCCCC2)cc1 | 284.787 | 76.046 | 1.1558 | 4 | 3 |
C[C@@H]1[C@@H](NCc2nc(C(=O)O)no2)CCC[C@H]1C | 314,348,975 | UNQQWJCTQJULHM-VGMNWLOBSA-N | 253.302 | 1.682 | 0 | 10 | CDAE | null | C[C@H]1[C@H](C)CCC[C@@H]1NCc1nc(C(=O)O)no1 | false | CC(C)C1CCC(CCC2CCCC(C)C2C)C1 | c1noc(CNC2CCCCC2)n1 | 253.302 | 64.064 | 1.6821 | 5 | 2 |
CN(C)c1cccc(NC(=O)C[C@H]2C[C@H](O)C2(C)C)n1 | 2,064,540,330 | SIHYMXNWEKQMDV-MNOVXSKESA-N | 277.368 | 1.883 | 0 | 10 | CDAE | null | CN(C)c1cccc(NC(=O)C[C@H]2C[C@H](O)C2(C)C)n1 | true | CC(CC1CCCC(C(C)C)C1)CC1CC(C)C1(C)C | O=C(CC1CCC1)Nc1ccccn1 | 277.368 | 79.7055 | 1.8832 | 4 | 2 |
CN=c1nc(N(C)C[C@H]2C[C@@H]3C[C@@H]3CO2)c(C)c(C)[nH]1 | 2,355,838,383 | VKUVVAOKBQZJCS-YNEHKIRRSA-N | 276.384 | 1.418 | 0 | 10 | CDAE | null | CN=c1nc(N(C)C[C@H]2C[C@@H]3C[C@@H]3CO2)c(C)c(C)[nH]1 | true | CCC1CC(C)C(C)C(C(C)CC2CCC3CC3C2)C1 | N=c1nc(NCC2CC3CC3CO2)cc[nH]1 | 276.384 | 78.7727 | 1.41824 | 4 | 1 |
C[C@@H](CN(C)CC(C)(C)CN(C)C)CN1CCOCC1 | 2,165,161,959 | QPZOBDGSTNQMBA-HNNXBMFYSA-N | 285.476 | 1.474 | 0 | 10 | CDAE | null | C[C@@H](CN(C)CC(C)(C)CN(C)C)CN1CCOCC1 | true | CC(C)CC(C)(C)CC(C)CC(C)CC1CCCCC1 | C1COCCN1 | 285.476 | 86.255 | 1.4743 | 4 | 0 |
CN(C/C=C\CO)CC1(C(F)(F)F)CCOCC1 | 2,086,807,785 | WZTDBZRJKWEQAK-IHWYPQMZSA-N | 267.291 | 1.826 | 0 | 10 | CDAE | null | CN(C/C=C\CO)CC1(C(F)(F)F)CCOCC1 | true | CCCCCC(C)CC1(C(C)(C)C)CCCCC1 | C1CCOCC1 | 267.291 | 62.2638 | 1.8258 | 3 | 1 |
N[C@@H]1[C@@H]2CCC[C@H]2[C@H]1C(=O)c1nccn2nccc12 | 2,116,836,484 | PDJOBDYHBVKZGF-CNVPUSNMSA-N | 256.309 | 1.285 | 0 | 10 | CDAE | null | N[C@@H]1[C@@H]2CCC[C@H]2[C@H]1C(=O)c1nccn2nccc12 | true | CC(C1CCCC2CCCC21)C1C(C)C2CCCC21 | O=C(c1nccn2nccc12)C1CC2CCCC21 | 256.309 | 69.6139 | 1.2854 | 5 | 1 |
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1CNc1cncc(N)n1 | 1,954,149,492 | DRPJQCBPPKHRBJ-DTWKUNHWSA-N | 279.344 | 1.384 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@@H]1C[C@H]1CNc1cncc(N)n1 | true | CC1CCCC(CCC2CC2CC(C)CC(C)(C)C)C1 | c1cnc(NCC2CC2)cn1 | 279.344 | 76.1988 | 1.3839 | 6 | 3 |
CN(CC(=O)N(C)CCCN)C[C@@H]1C[C@H]1C1CCC1 | 2,135,300,666 | KKGKZQBFQNISIQ-KBPBESRZSA-N | 267.417 | 1.162 | 0 | 10 | CDAE | null | CN(CC(=O)N(C)CCCN)C[C@@H]1C[C@H]1C1CCC1 | true | CCCCC(C)C(C)CC(C)CC1CC1C1CCC1 | C1CC(C2CC2)C1 | 267.417 | 77.7434 | 1.1616 | 3 | 1 |
C[C@@H]1CCCN(Cc2cncc(C(=O)O)c2)[C@H]1CN | 2,106,465,000 | GCIFIHYMZOBYGW-MFKMUULPSA-N | 263.341 | 1.339 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(Cc2cncc(C(=O)O)c2)[C@H]1CN | true | CCC1C(C)CCCC1CC1CCCC(C(C)C)C1 | c1cncc(CN2CCCCC2)c1 | 263.341 | 72.8467 | 1.339 | 4 | 2 |
COC[C@@H]1C[C@@H]1C(=O)NCC(C)(C)[C@H](N)C(C)C | 2,318,012,075 | KDFIHUOWVACSEP-SDDRHHMPSA-N | 256.39 | 1.395 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1C(=O)NCC(C)(C)[C@H](N)C(C)C | true | CCCC1CC1C(C)CCC(C)(C)C(C)C(C)C | C1CC1 | 256.39 | 73.0771 | 1.3946 | 3 | 2 |
CO[C@@H]1CCC[C@@H]1N(C)C(=O)CC(C)(C)[C@H](C)N | 2,065,785,026 | ZAGNNWYLEUXMNT-SDDRHHMPSA-N | 256.39 | 1.776 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H]1N(C)C(=O)CC(C)(C)[C@H](C)N | true | CCC1CCCC1C(C)C(C)CC(C)(C)C(C)C | C1CCCC1 | 256.39 | 73.2534 | 1.7758 | 3 | 1 |
CC[C@@H]1[C@@H](N2CC[C@@H]3CC[C@@H]32)CC[C@]1(N)C(=O)OC | 2,331,033,537 | MLGWZKHRHUBETP-WHRXGGIHSA-N | 266.385 | 1.53 | 0 | 10 | CDAE | null | CC[C@@H]1[C@@H](N2CC[C@@H]3CC[C@@H]32)CC[C@]1(N)C(=O)OC | true | CCC(C)C1(C)CCC(C2CCC3CCC32)C1CC | C1CCC(N2CCC3CCC32)C1 | 266.385 | 73.5724 | 1.5298 | 4 | 1 |
CC1(C)C[C@@H](NS(=O)(=O)c2cccc(F)n2)CO1 | 2,208,801,048 | QGWYLYIYPQVXBH-MRVPVSSYSA-N | 274.317 | 1.067 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](NS(=O)(=O)c2cccc(F)n2)CO1 | true | CC1CCCC(C(C)(C)CC2CCC(C)(C)C2)C1 | O=S(=O)(NC1CCOC1)c1ccccn1 | 274.317 | 62.9525 | 1.0665 | 4 | 1 |
CP(C)(=O)[C@H]1CC[C@H](NCCN2CCOC2=O)C1 | 2,042,622,555 | OVVGMRHWTQHVFE-QWRGUYRKSA-N | 274.301 | 1.572 | 0 | 10 | CDAE | null | CP(C)(=O)[C@H]1CC[C@H](NCCN2CCOC2=O)C1 | true | CC1CCCC1CCCC1CCC(C(C)(C)C)C1 | O=C1OCCN1CCNC1CCCC1 | 274.301 | 71.8052 | 1.572 | 4 | 1 |
COCC(C)(C)C[C@](C)(OCCN)[C@H](C)S(C)(=O)=O | 2,277,266,252 | RXNSFXPMHGMEFS-AAEUAGOBSA-N | 295.445 | 1.216 | 0 | 10 | CDAE | null | COCC(C)(C)C[C@](C)(OCCN)[C@H](C)S(C)(=O)=O | true | CCCCC(C)(CC(C)(C)CCC)C(C)C(C)(C)C | 295.445 | 77.9912 | 1.2162 | 5 | 1 | |
CC(=O)N(C)c1ccc(CN[C@H]2C[C@@H]3COC[C@@H]32)cc1 | 1,423,334,691 | ZLVWXGKZGXAOPT-KBMXLJTQSA-N | 274.364 | 1.794 | 0 | 10 | CDAE | null | CC(=O)N(C)c1ccc(CN[C@H]2C[C@@H]3COC[C@@H]32)cc1 | true | CC(C)C(C)C1CCC(CCC2CC3CCCC32)CC1 | c1ccc(CNC2CC3COCC32)cc1 | 274.364 | 78.5697 | 1.7938 | 3 | 1 |
CC[C@H]1CN(c2ncc(C(=N)N)s2)[C@H](CC)CO1 | 2,264,124,352 | NPRHIWUJYKBTHI-BDAKNGLRSA-N | 268.386 | 1.821 | 0 | 10 | CDAE | null | CC[C@H]1CN(c2ncc(C(=N)N)s2)[C@H](CC)CO1 | true | CCC1CCC(CC)C(C2CCC(C(C)C)C2)C1 | c1csc(N2CCOCC2)n1 | 268.386 | 74.5861 | 1.82097 | 5 | 2 |
CCn1cnc([C@@H](NC)[C@@H](O)C2CC(C)(C)C2)c1 | 2,031,334,567 | LYUGUCWZJAJISK-OLZOCXBDSA-N | 251.374 | 1.961 | 0 | 10 | CDAE | null | CCn1cnc([C@@H](NC)[C@@H](O)C2CC(C)(C)C2)c1 | true | CCC1CCC(C(CC)C(C)C2CC(C)(C)C2)C1 | c1nc(CCC2CCC2)c[nH]1 | 251.374 | 72.2135 | 1.9606 | 4 | 2 |
CC[C@H](O)[C@@H]1CCCCN1CC1(CNC)CCOCC1 | 2,170,616,810 | MQHMTQGPEWVJDJ-GJZGRUSLSA-N | 284.444 | 1.628 | 0 | 10 | CDAE | null | CC[C@H](O)[C@@H]1CCCCN1CC1(CNC)CCOCC1 | true | CCCC1(CC2CCCCC2C(C)CC)CCCCC1 | C1CCN(CC2CCOCC2)CC1 | 284.444 | 81.9225 | 1.628 | 4 | 2 |
CCCCN(C)C[C@@H](C)NC(=O)[C@@]1(C)CCC(=O)NC1 | 345,532,881 | LATXKOGLHZCAPN-DOMZBBRYSA-N | 283.416 | 1.139 | 0 | 10 | CDAE | null | CCCCN(C)C[C@@H](C)NC(=O)[C@@]1(C)CCC(=O)NC1 | true | CCCCC(C)CC(C)CC(C)C1(C)CCC(C)CC1 | O=C1CCCCN1 | 283.416 | 80.3604 | 1.1393 | 3 | 2 |
CN(C1(CO)CC1)[C@@]1(C(=O)O)C[C@@H]2C[C@H]1CC2(F)F | 2,350,180,777 | ROSDWJXARUVHKJ-AUTRQRHGSA-N | 275.295 | 1.332 | 0 | 10 | CDAE | null | CN(C1(CO)CC1)[C@@]1(C(=O)O)C[C@@H]2C[C@H]1CC2(F)F | true | CCC1(C(C)C2(C(C)C)CC3CC2CC3(C)C)CC1 | C1CC2CC1CC2NC1CC1 | 275.295 | 62.9586 | 1.3317 | 3 | 2 |
CN[C@@H](Cc1cc[nH]c(=N)c1)[C@@H](O)[C@@H]1C[C@H]1C1CC1 | 2,332,648,158 | PQPRMNXQVZAHMB-XFMPKHEZSA-N | 261.369 | 1.032 | 0 | 10 | CDAE | null | CN[C@@H](Cc1cc[nH]c(=N)c1)[C@@H](O)[C@@H]1C[C@H]1C1CC1 | true | CCC(CC1CCCC(C)C1)C(C)C1CC1C1CC1 | N=c1cc(CCCC2CC2C2CC2)cc[nH]1 | 261.369 | 73.5269 | 1.03167 | 3 | 4 |
CCCN[C@@H]1CC[C@H](n2cc(S(C)(=O)=O)cn2)[C@H]1C | 2,273,483,080 | FWVHARWYRDDRKA-UHTWSYAYSA-N | 285.413 | 1.626 | 0 | 10 | CDAE | null | CCCN[C@@H]1CC[C@H](n2cc(S(C)(=O)=O)cn2)[C@H]1C | true | CCCCC1CCC(C2CCC(C(C)(C)C)C2)C1C | c1cnn(C2CCCC2)c1 | 285.413 | 74.8535 | 1.6258 | 5 | 1 |
C[C@]12CNC[C@@H]1C[C@](C(=O)O)(N1CC[C@H]1C(F)F)C2 | 2,348,504,329 | ZCXIZKNUAGALCL-VDUILEQBSA-N | 274.311 | 1.169 | 0 | 10 | CDAE | null | C[C@]12CNC[C@@H]1C[C@](C(=O)O)(N1CC[C@H]1C(F)F)C2 | true | CC(C)C1CCC1C1(C(C)C)CC2CCCC2(C)C1 | C1CN(C2CC3CNCC3C2)C1 | 274.311 | 65.1825 | 1.1687 | 3 | 2 |
CN1CCOC[C@@H]1c1noc([C@H]2CCC[C@@H]2C(=O)O)n1 | 700,120,327 | XWILFJJFKQKYLH-LPEHRKFASA-N | 281.312 | 1.041 | 0 | 10 | CDAE | null | CN1CCOC[C@@H]1c1noc([C@H]2CCC[C@@H]2C(=O)O)n1 | true | CC(C)C1CCCC1C1CCC(C2CCCCC2C)C1 | C1CCC(c2nc(C3COCCN3)no2)C1 | 281.312 | 68.2058 | 1.041 | 6 | 1 |
CCCn1ncnc1[C@@](C)(OCCN)c1cnsc1 | 2,276,517,344 | JRAQMFGJRXUAPD-LBPRGKRZSA-N | 281.385 | 1.383 | 0 | 10 | CDAE | null | CCCn1ncnc1[C@@](C)(OCCN)c1cnsc1 | true | CCCCC(C)(C1CCCC1)C1CCCC1CCC | c1n[nH]c(Cc2cnsc2)n1 | 281.385 | 73.8874 | 1.3834 | 7 | 1 |
COc1ccc([C@H](N)[C@]2(O)CCOC[C@H]2F)cc1OC | 2,186,819,247 | TWPZIWIOIMVOMP-RDBSUJKOSA-N | 285.315 | 1.193 | 0 | 10 | CDAE | null | COc1ccc([C@H](N)[C@]2(O)CCOC[C@H]2F)cc1OC | true | CCC1CCC(C(C)C2(C)CCCCC2C)CC1CC | c1ccc(CC2CCOCC2)cc1 | 285.315 | 71.7562 | 1.1931 | 5 | 2 |
CC[C@](C(=O)O)(C(C)C)N(C)[C@H](CCO)C(F)F | 2,323,501,397 | OMTZNQDMNHPBBL-BXKDBHETSA-N | 267.316 | 1.824 | 0 | 10 | CDAE | null | CC[C@](C(=O)O)(C(C)C)N(C)[C@H](CCO)C(F)F | true | CCCC(C(C)C)C(C)C(CC)(C(C)C)C(C)C | 267.316 | 64.7536 | 1.8237 | 3 | 2 | |
CCCC[C@H](NC(=O)N1C[C@@H](F)C[C@@H]1C)C(=O)O | 2,042,194,644 | DMHSKMLRFGESPG-GUBZILKMSA-N | 260.309 | 1.772 | 0 | 10 | CDAE | null | CCCC[C@H](NC(=O)N1C[C@@H](F)C[C@@H]1C)C(=O)O | true | CCCCC(CC(C)C1CC(C)CC1C)C(C)C | C1CCNC1 | 260.309 | 65.1615 | 1.7717 | 2 | 2 |
C[C@H]1CN(C(=O)[C@@H]2CO[C@]3(C)C[C@H]2C3)C[C@@H](C)[C@@H]1N | 2,337,665,916 | CDPICKNYSDYYRB-XBDPKTDKSA-N | 266.385 | 1.243 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@H]2CO[C@]3(C)C[C@H]2C3)C[C@H](C)[C@H]1N | false | CC1CC(C(C)C2CCC3(C)CC2C3)CC(C)C1C | O=C(C1COC2CC1C2)N1CCCCC1 | 266.385 | 73.4544 | 1.2432 | 3 | 1 |
CCCCNC(=O)[C@@H](C)NCc1ncnc(C)c1C | 2,141,691,372 | SPVICZLACQMBLT-GFCCVEGCSA-N | 264.373 | 1.488 | 0 | 10 | CDAE | null | CCCCNC(=O)[C@@H](C)NCc1ncnc(C)c1C | true | CCCCCC(C)C(C)CCC1CCCC(C)C1C | c1cncnc1 | 264.373 | 75.7254 | 1.48784 | 4 | 2 |
CCO[C@@H]1CC[C@@H](CN(C)C(=O)NC/C=C/C(=O)O)C1 | 2,174,870,623 | RGQBNSCAOSQSKV-GKUNOOHESA-N | 284.356 | 1.474 | 0 | 10 | CDAE | null | CCO[C@@H]1CC[C@@H](CN(C)C(=O)NC/C=C/C(=O)O)C1 | true | CCCC1CCC(CC(C)C(C)CCCCC(C)C)C1 | C1CCCC1 | 284.356 | 75.5595 | 1.4738 | 3 | 2 |
CN[C@@H](CO[C@H](C)COC)Cc1ccncc1F | 2,038,118,291 | AOBJJIPIIOWGSO-ZYHUDNBSSA-N | 256.321 | 1.403 | 0 | 10 | CDAE | null | CN[C@@H](CO[C@H](C)COC)Cc1ccncc1F | true | CCCC(C)CCC(CC)CC1CCCCC1C | c1ccncc1 | 256.321 | 68.0367 | 1.4027 | 4 | 1 |
CCOC1CC2(C1)C[C@H]2NC(=O)[C@H](C)NC1CC1 | 721,235,527 | CNXPZOLXELSSDX-DALYFSDCSA-N | 252.358 | 1.201 | 0 | 10 | CDAE | null | CCOC1CC2(C1)C[C@H]2NC(=O)[C@H](C)NC1CC1 | true | CCCC1CC2(C1)CC2CC(C)C(C)CC1CC1 | O=C(CNC1CC1)NC1CC12CCC2 | 252.358 | 69.2484 | 1.2007 | 3 | 2 |
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