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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C[C@H]1CN(CC(C)(C)CNC2CCC2)CCO1 | 2,202,575,475 | QLNZWWUKBSQFRA-HNNXBMFYSA-N | 283.46 | 1.417 | 0 | 10 | CDAE | null | CN(C)C[C@H]1CN(CC(C)(C)CNC2CCC2)CCO1 | true | CC(C)CC1CCCC(CC(C)(C)CCC2CCC2)C1 | C1CC(NCCCN2CCOCC2)C1 | 283.46 | 84.1567 | 1.4171 | 4 | 1 |
C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1[C@H](N)C[C@@H]1CCS(=O)(=O)C1 | 2,031,491,811 | GPLYPNNVMUBSHG-CLHCLYRXSA-N | 271.426 | 1.821 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1[C@H](N)C[C@@H]1CCS(=O)(=O)C1 | true | CC(CC1CCC(C)(C)C1)C1CC2CC2CC1C | O=S1(=O)CCC(CCC2CCC3CC3C2)C1 | 271.426 | 72.8382 | 1.8207 | 3 | 1 |
CCNCc1cc(CN2CCC[C@@H]3[C@H]2CCN3C)on1 | 2,183,754,429 | ZTWQBHGIFRNJDS-HUUCEWRRSA-N | 278.4 | 1.453 | 0 | 10 | CDAE | null | CCNCc1cc(CN2CCC[C@@H]3[C@H]2CCN3C)on1 | true | CCCCC1CCC(CC2CCCC3C(C)CCC23)C1 | c1cc(CN2CCCC3NCCC32)on1 | 278.4 | 78.3507 | 1.4526 | 5 | 1 |
CCC[C@@H]1C[C@H]1COC[C@@](O)(CN)[C@H]1CC1(F)F | 2,327,290,309 | JIFLILVANQSFED-KXNHARMFSA-N | 263.328 | 1.784 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@H]1COC[C@@](O)(CN)[C@H]1CC1(F)F | true | CCCC1CC1CCCC(C)(CC)C1CC1(C)C | C(CC1CC1)OCC1CC1 | 263.328 | 64.3822 | 1.7842 | 3 | 2 |
Cc1ccccc1C[S@](=O)CC1(O)CC(CN)C1 | 2,029,742,292 | UIHFDLKACQNMMJ-WFZFXDGQSA-N | 267.394 | 1.344 | 0 | 10 | CDAE | null | Cc1ccccc1C[S@](=O)CC1(O)CC(CN)C1 | true | CCC1CC(C)(CC(C)CC2CCCCC2C)C1 | O=S(Cc1ccccc1)CC1CCC1 | 267.394 | 74.6206 | 1.34352 | 3 | 2 |
O=C(c1ccc2nc(O)oc2c1)N1CCCc2n[nH]cc2C1 | 663,194,494 | HYXFDVVGVLJFON-UHFFFAOYSA-N | 298.302 | 1.845 | 0 | 10 | CDAE | null | O=C(c1ccc2nc(O)oc2c1)N1CCCc2n[nH]cc2C1 | true | CC1CC2CCC(C(C)C3CCCC4CCCC4C3)CC2C1 | O=C(c1ccc2ncoc2c1)N1CCCc2n[nH]cc2C1 | 298.302 | 77.323 | 1.8451 | 5 | 2 |
CCSC[C@@H](C)NC(=O)N[C@@H]1C2C[C@H]3[C@@H](C2)C31C(=O)O | 2,185,024,785 | IKJCOMBLDUCYDU-QLLUIVCFSA-N | 298.408 | 1.536 | 0 | 10 | CDAE | null | CCSC[C@@H](C)NC(=O)N[C@@H]1C2C[C@@H]3[C@H](C2)C13C(=O)O | false | CCCCC(C)CC(C)CC1C2CC3C(C2)C13C(C)C | C1C2CC3C1C3C2 | 298.408 | 77.6892 | 1.5364 | 3 | 3 |
CSc1nccc(=NCC2CC(F)(CN)C2)[nH]1 | 2,002,826,994 | IZDCSTBHPVPUBX-UHFFFAOYSA-N | 256.35 | 1.109 | 0 | 10 | CDAE | null | CSc1nccc(=NCC2CC(F)(CN)C2)[nH]1 | true | CCC1CCCC(CCC2CC(C)(CC)C2)C1 | c1cc(=NCC2CCC2)[nH]cn1 | 256.35 | 66.4161 | 1.1093 | 4 | 2 |
CSc1nc(C)nc(C)c1C(=O)NCC1CC(N)C1 | 715,120,918 | GQDHEGKBUQGJQG-UHFFFAOYSA-N | 280.397 | 1.282 | 0 | 10 | CDAE | null | CSc1nc(C)nc(C)c1C(=O)NCC1CC(N)C1 | true | CCC1CC(C)CC(C)C1C(C)CCC1CC(C)C1 | O=C(NCC1CCC1)c1cncnc1 | 280.397 | 76.3196 | 1.28244 | 5 | 2 |
COCCOC1CCN([C@@](C)(CN)CC2CC2)CC1 | 2,102,748,773 | WNVWHDWQFHVCNT-OAHLLOKOSA-N | 270.417 | 1.631 | 0 | 10 | CDAE | null | COCCOC1CCN([C@@](C)(CN)CC2CC2)CC1 | true | CCCCCC1CCC(C(C)(CC)CC2CC2)CC1 | C1CCN(CCC2CC2)CC1 | 270.417 | 77.2234 | 1.6313 | 4 | 1 |
COc1sccc1[C@H](NN)c1ccn2nncc2c1 | 2,129,615,389 | WTHJXESKXSIAJU-LLVKDONJSA-N | 275.337 | 1.352 | 0 | 10 | CDAE | null | COc1sccc1[C@H](NN)c1ccn2nncc2c1 | true | CCC1CCCC1C(CC)C1CCC2CCCC2C1 | c1cc(Cc2ccn3nncc3c2)cs1 | 275.337 | 73.0241 | 1.3521 | 7 | 2 |
Nc1ccc(NC[C@@H]2NC[C@@H]3C[C@@H]32)c2ncccc12 | 1,905,994,046 | ULYVHSRPRYELDL-CHIMOYNISA-N | 254.337 | 1.837 | 0 | 10 | CDAE | null | Nc1ccc(NC[C@@H]2NC[C@@H]3C[C@@H]32)c2ncccc12 | true | CC1CCC(CCC2CCC3CC23)C2CCCCC12 | c1cnc2c(NCC3NCC4CC43)cccc2c1 | 254.337 | 78.0328 | 1.8368 | 4 | 3 |
C[C@H]1CN[C@H](CN2CC[C@H]3CC[C@@H](C2)S3)CO1 | 2,001,325,957 | VUECTYLERIGNKL-LOWDOPEQSA-N | 256.415 | 1.333 | 0 | 10 | CDAE | null | C[C@H]1CN[C@H](CN2CC[C@H]3CC[C@@H](C2)S3)CO1 | true | CC1CCC(CC2CCC3CCC(C3)C2)CC1 | C1COCC(CN2CCC3CCC(C2)S3)N1 | 256.415 | 72.6627 | 1.3332 | 4 | 1 |
CN[C@@H](c1nsc(C(C)(C)C)n1)c1cn(C)nc1OC | 2,167,911,061 | YVQFSFODEHPHKE-SECBINFHSA-N | 295.412 | 1.887 | 0 | 10 | CDAE | null | CN[C@@H](c1nsc(C(C)(C)C)n1)c1cn(C)nc1OC | true | CCC1CC(C)CC1C(CC)C1CCC(C(C)(C)C)C1 | c1nc(Cc2cn[nH]c2)ns1 | 295.412 | 79.2717 | 1.8865 | 7 | 1 |
COCc1ccnc([C@@H](N)[C@]23CO[C@](CF)(C2)C3)c1 | 2,137,919,735 | VRLKIFIOSYQXNO-MGPQQGTHSA-N | 266.316 | 1.747 | 0 | 10 | CDAE | null | COCc1ccnc([C@@H](N)[C@]23CO[C@](CF)(C2)C3)c1 | true | CCCC1CCCC(C(C)C23CCC(CC)(C2)C3)C1 | c1ccc(CC23COC(C2)C3)nc1 | 266.316 | 68.2034 | 1.7465 | 4 | 1 |
CCC[C@](CC)(N[C@H]1CO[C@@H]2COC[C@@H]21)C(=O)O | 2,324,723,389 | KHXKQNXFUPIYCJ-XZUYRWCXSA-N | 257.33 | 1.023 | 0 | 10 | CDAE | null | CCC[C@](CC)(N[C@H]1CO[C@@H]2COC[C@H]12)C(=O)O | false | CCCC(CC)(CC1CCC2CCCC21)C(C)C | C1CC2COCC2O1 | 257.33 | 66.5385 | 1.0233 | 4 | 2 |
COCC1CCC(N2CC[C@@]3(CCNC3)C2)CC1 | 1,918,877,016 | FTTAXTVLTCZLGS-YMAMQOFZSA-N | 252.402 | 1.877 | 0 | 10 | CDAE | null | COCC1CCC(N2CC[C@@]3(CCNC3)C2)CC1 | true | CCCC1CCC(C2CCC3(CCCC3)C2)CC1 | C1CCC(N2CCC3(CCNC3)C2)CC1 | 252.402 | 73.7317 | 1.877 | 3 | 1 |
COC(C)(C)[C@H]1CCCN1c1cc(C(=N)NO)cnn1 | 2,203,040,756 | DBRCPPZIPMEPEO-SNVBAGLBSA-N | 279.344 | 1.175 | 0 | 10 | CDAE | null | COC(C)(C)[C@H]1CCCN1c1cc(C(=N)NO)cnn1 | true | CCC(C)C1CCCC(C2CCCC2C(C)(C)CC)C1 | c1cnnc(N2CCCC2)c1 | 279.344 | 75.2389 | 1.17457 | 6 | 3 |
COC(=O)c1coc(CN[C@@H]2COCC[C@@H]2C)c1 | 1,967,812,770 | OFCYSKPBQRLFBU-JOYOIKCWSA-N | 253.298 | 1.581 | 0 | 10 | CDAE | null | COC(=O)c1coc(CN[C@@H]2COCC[C@@H]2C)c1 | true | CCC(C)C1CCC(CCC2CCCCC2C)C1 | c1coc(CNC2CCCOC2)c1 | 253.298 | 65.2752 | 1.5808 | 5 | 1 |
COCCC1(C(=O)O)CCN([C@@H]2CCC[C@H]2CN)CC1 | 2,197,627,390 | DWOGQRIVAQAFIU-QWHCGFSZSA-N | 284.4 | 1.317 | 0 | 10 | CDAE | null | COCCC1(C(=O)O)CCN([C@@H]2CCC[C@H]2CN)CC1 | true | CCCCC1(C(C)C)CCC(C2CCCC2CC)CC1 | C1CCN(C2CCCC2)CC1 | 284.4 | 77.5522 | 1.3171 | 4 | 2 |
C[C@H](N[C@H]1CCn2nnnc2C1)[C@@H]1C[C@H]2C=C[C@H]1C2 | 2,119,300,473 | ZOSBYNDVNRPFTI-VLJOUNFMSA-N | 259.357 | 1.178 | 0 | 10 | CDAE | null | C[C@H](N[C@H]1CCn2nnnc2C1)[C@@H]1C[C@H]2C=C[C@H]1C2 | true | CC(CC1CCC2CCCC2C1)C1CC2CCC1C2 | C1=CC2CC1CC2CNC1CCn2nnnc2C1 | 259.357 | 71.3677 | 1.1782 | 5 | 1 |
CN[C@]1(C(=O)OC)CC[C@H](O[C@@H]2CC[C@H]3[C@@H]2C3(F)F)C1 | 2,239,086,799 | RVEVNALPAYLKLV-XPORZQOISA-N | 289.322 | 1.73 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)OC)CC[C@H](O[C@@H]2CC[C@H]3[C@@H]2C3(F)F)C1 | true | CCC(C)C1(CC)CCC(CC2CCC3C2C3(C)C)C1 | C1CCC(OC2CCC3CC32)C1 | 289.322 | 67.4797 | 1.7304 | 4 | 1 |
CCN(CC)C[C@H](O)CN(C)Cc1cc(C)c(C)nn1 | 2,185,749,124 | MJDYKDJGAZACLB-OAHLLOKOSA-N | 280.416 | 1.228 | 0 | 10 | CDAE | null | CCN(CC)C[C@H](O)CN(C)Cc1cc(C)c(C)nn1 | true | CCC(CC)CC(C)CC(C)CC1CCC(C)C(C)C1 | c1ccnnc1 | 280.416 | 81.6348 | 1.22794 | 5 | 1 |
OCC(=CCN1CC[C@@H]2CCOC[C@H]2C1)C(F)(F)F | 2,335,589,318 | JCVPRVKUNMHZAQ-GHMZBOCLSA-N | 279.302 | 1.826 | 0 | 10 | CDAE | null | OCC(=CCN1CC[C@@H]2CCOC[C@H]2C1)C(F)(F)F | true | CCC(CCC1CCC2CCCCC2C1)C(C)(C)C | C1CC2CCOCC2CN1 | 279.302 | 64.6968 | 1.8258 | 3 | 1 |
CCOCCN[C@@H](C)CCNC(=O)[C@H]1Cc2ccccc21 | 1,274,779,541 | FCDCGYHKPAIODS-BBRMVZONSA-N | 290.407 | 1.847 | 0 | 10 | CDAE | null | CCOCCN[C@@H](C)CCNC(=O)[C@H]1Cc2ccccc21 | true | CCCCCCC(C)CCCC(C)C1CC2CCCCC21 | c1ccc2c(c1)CC2 | 290.407 | 84.4714 | 1.8472 | 3 | 2 |
Cc1cc(Cl)c(C(=O)NC2CC3(CCNC3)C2)cn1 | 1,917,712,626 | ZRCRCTUDWIWCQB-UHFFFAOYSA-N | 279.771 | 1.915 | 0 | 10 | CDAE | null | Cc1cc(Cl)c(C(=O)NC2CC3(CCNC3)C2)cn1 | true | CC1CCC(C(C)CC2CC3(CCCC3)C2)C(C)C1 | O=C(NC1CC2(CCNC2)C1)c1cccnc1 | 279.771 | 74.3919 | 1.91532 | 3 | 2 |
C[C@](Cc1ccccc1)(C(=O)O)N1C[C@@H]2C[C@H](C1)O2 | 2,347,539,601 | DXOFQKGMQRNKNC-GUTXKFCHSA-N | 261.321 | 1.546 | 0 | 10 | CDAE | null | C[C@](Cc1ccccc1)(C(=O)O)N1C[C@H]2C[C@@H](C1)O2 | false | CC(C)C(C)(CC1CCCCC1)C1CC2CC(C2)C1 | c1ccc(CCN2CC3CC(C2)O3)cc1 | 261.321 | 71.0378 | 1.5455 | 3 | 1 |
CC1(C)CC[C@H](N)CN1C(=O)c1cccc(N)c1O | 1,878,988,293 | JSIJNJUIQBBQOK-VIFPVBQESA-N | 263.341 | 1.316 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](N)CN1C(=O)c1cccc(N)c1O | true | CC1CCC(C)(C)C(C(C)C2CCCC(C)C2C)C1 | O=C(c1ccccc1)N1CCCCC1 | 263.341 | 74.8441 | 1.3163 | 4 | 3 |
CCOc1cc(C)cc(N2C[C@@H](O)C[C@@H](C)C2)n1 | 2,049,716,576 | QHUQSPYIERZDGE-NEPJUHHUSA-N | 250.342 | 1.996 | 0 | 10 | CDAE | null | CCOc1cc(C)cc(N2C[C@H](C)C[C@H](O)C2)n1 | false | CCCC1CC(C)CC(C2CC(C)CC(C)C2)C1 | c1ccc(N2CCCCC2)nc1 | 250.342 | 72.1438 | 1.99582 | 4 | 1 |
CC[C@@H](NC(=O)c1cccc2c1O[C@H](C)C2)C(N)=O | 452,187,613 | AMEXXZDJTVWBFW-LDYMZIIASA-N | 262.309 | 1.004 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)c1cccc2c1O[C@H](C)C2)C(N)=O | true | CCC(CC(C)C1CCCC2CC(C)CC21)C(C)C | c1ccc2c(c1)CCO2 | 262.309 | 70.9756 | 1.0037 | 3 | 2 |
C[C@H](C(=O)Nc1ccccc1)N1CCN(C)C2(CC2)C1 | 2,195,709,245 | FYMRTWMAWQHQEB-CYBMUJFWSA-N | 273.38 | 1.794 | 0 | 10 | CDAE | null | C[C@H](C(=O)Nc1ccccc1)N1CCN(C)C2(CC2)C1 | true | CC(CC1CCCCC1)C(C)C1CCC(C)C2(CC2)C1 | O=C(CN1CCNC2(CC2)C1)Nc1ccccc1 | 273.38 | 80.7017 | 1.7936 | 3 | 1 |
CN[C@@H](CC1(COC)CCC1)[C@H]1CN(C(C)C)CCO1 | 312,575,161 | VGOHYLROXIEQKK-LSDHHAIUSA-N | 284.444 | 1.89 | 0 | 10 | CDAE | null | CN[C@@H](CC1(COC)CCC1)[C@H]1CN(C(C)C)CCO1 | true | CCCC1(CC(CC)C2CCCC(C(C)C)C2)CCC1 | C1CC(CCC2CNCCO2)C1 | 284.444 | 82.0737 | 1.8904 | 4 | 1 |
CC(C)C[C@@H]1C[C@@H]1N[C@]1(C(=O)O)CCNC[C@H]1C | 2,323,128,826 | JXPAVMAJUGLYCR-NRWUCQMLSA-N | 254.374 | 1.463 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1C[C@@H]1N[C@]1(C(=O)O)CCNC[C@H]1C | true | CC(C)CC1CC1CC1(C(C)C)CCCCC1C | C1CC(NC2CC2)CCN1 | 254.374 | 71.5032 | 1.4634 | 3 | 3 |
C[C@H]1CC[C@@H](CNCCN(C)C(=O)c2cccn2C)O1 | 1,663,821,844 | RJOMYQBXDYFQBL-STQMWFEESA-N | 279.384 | 1.254 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](CNCCN(C)C(=O)c2cccn2C)O1 | true | CC1CCC(CCCCC(C)C(C)C2CCCC2C)C1 | O=C(NCCNCC1CCCO1)c1ccc[nH]1 | 279.384 | 78.8122 | 1.2542 | 4 | 1 |
COC(=O)c1csc(=N[C@H](C)[C@@H]2CCCOC2)[nH]1 | 387,125,297 | LYZVZDHLGPZMAA-RKDXNWHRSA-N | 270.354 | 1.579 | 0 | 10 | CDAE | null | COC(=O)c1csc(=N[C@H](C)[C@@H]2CCCOC2)[nH]1 | true | CCC(C)C1CCC(CC(C)C2CCCCC2)C1 | c1csc(=NCC2CCCOC2)[nH]1 | 270.354 | 68.5772 | 1.5786 | 5 | 1 |
CC[C@@H](SC)C(=O)N(C)C1CN(Cc2cncn2C)C1 | 1,446,362,391 | OTILFZNDHKQHCD-CYBMUJFWSA-N | 296.44 | 1.204 | 0 | 10 | CDAE | null | CC[C@@H](SC)C(=O)N(C)C1CN(Cc2cncn2C)C1 | true | CCC(CC)C(C)C(C)C1CC(CC2CCCC2C)C1 | c1ncc(CN2CCC2)[nH]1 | 296.44 | 82.637 | 1.2043 | 5 | 0 |
CO[C@@H]1C[C@H](O)CN(c2cc3ccccc3cn2)C1 | 2,208,845,567 | NTMUWRVNCFPGBI-UONOGXRCSA-N | 258.321 | 1.821 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](O)CN(c2cc3ccccc3cn2)C1 | true | CCC1CC(C)CC(C2CCC3CCCCC3C2)C1 | c1ccc2cc(N3CCCCC3)ncc2c1 | 258.321 | 75.3768 | 1.8208 | 4 | 1 |
Cc1ccc2sc(=NCC3CN(C(N)=O)C3)[nH]c2c1 | 1,875,455,860 | RNHPKODMZBQYOD-UHFFFAOYSA-N | 276.365 | 1.449 | 0 | 10 | CDAE | null | Cc1ccc2sc(=NCC3CN(C(N)=O)C3)[nH]c2c1 | true | CC1CCC2CC(CCC3CC(C(C)C)C3)CC2C1 | c1ccc2sc(=NCC3CNC3)[nH]c2c1 | 276.365 | 75.9891 | 1.44902 | 3 | 2 |
CC1(C)[C@H](CC(=O)O)CCN1C(=O)O[C@@H]1CCNC1 | 2,097,135,412 | ATLJTHADZXRFGW-VHSXEESVSA-N | 270.329 | 1.06 | 0 | 10 | CDAE | null | CC1(C)[C@H](CC(=O)O)CCN1C(=O)O[C@@H]1CCNC1 | true | CC(C)CC1CCC(C(C)CC2CCCC2)C1(C)C | O=C(OC1CCNC1)N1CCCC1 | 270.329 | 68.9005 | 1.0601 | 4 | 2 |
COc1nsc(OC)c1[C@@H](O)c1cnn(C)c1F | 2,220,175,903 | YAMROSCOOSZWOZ-ZETCQYMHSA-N | 273.289 | 1.115 | 0 | 10 | CDAE | null | COc1nsc(OC)c1[C@@H](O)c1cnn(C)c1F | true | CCC1CCC(CC)C1C(C)C1CCC(C)C1C | c1n[nH]cc1Cc1cnsc1 | 273.289 | 62.4458 | 1.1146 | 7 | 1 |
Cn1cncc1[C@@H]1C[C@H]1C(=O)N1CC[C@@H]2[C@@H](C1)C2(F)F | 1,362,345,530 | HRUHYDBAIHGKSL-GWOFURMSSA-N | 281.306 | 1.637 | 0 | 10 | CDAE | null | Cn1cncc1[C@@H]1C[C@H]1C(=O)N1CC[C@@H]2[C@@H](C1)C2(F)F | true | CC1CCCC1C1CC1C(C)C1CCC2C(C1)C2(C)C | O=C(C1CC1c1cnc[nH]1)N1CCC2CC2C1 | 281.306 | 67.18 | 1.6372 | 3 | 0 |
O=C(O)CC[C@@H]1CC[C@H](N=c2[nH]nc(C(F)(F)F)o2)C1 | 2,203,183,629 | WORQQAVBNIXPMO-BQBZGAKWSA-N | 293.245 | 1.956 | 0 | 10 | CDAE | null | O=C(O)CC[C@@H]1CC[C@H](N=c2[nH]nc(C(F)(F)F)o2)C1 | true | CC(C)CCC1CCC(CC2CCC(C(C)(C)C)C2)C1 | c1n[nH]c(=NC2CCCC2)o1 | 293.245 | 59.4175 | 1.9557 | 4 | 2 |
COC(=O)c1cc(CN2C[C@@H]3CC[C@H](C2)C3N)cs1 | 2,106,407,089 | YJORIOKJLXBVQG-QYJAPNMZSA-N | 280.393 | 1.704 | 0 | 10 | CDAE | null | COC(=O)c1cc(CN2C[C@H]3CC[C@@H](C2)C3N)cs1 | false | CCC(C)C1CCC(CC2CC3CCC(C2)C3C)C1 | c1cc(CN2CC3CCC(C3)C2)cs1 | 280.393 | 75.1249 | 1.7038 | 5 | 1 |
COC[C@H](C)c1ncc(I)c(F)n1 | 690,227,465 | JAEMYUQGWSHLQD-YFKPBYRVSA-N | 296.083 | 1.97 | 0 | 10 | CDAE | null | COC[C@H](C)c1ncc(I)c(F)n1 | true | CCCC(C)C1CCC(C)C(C)C1 | c1cncnc1 | 296.083 | 54.998 | 1.9702 | 3 | 0 |
CN(CC1CCC(F)CC1)C[C@@H]1CO[C@@H]2CNC[C@@H]21 | 2,104,621,898 | RBFUZGYCMLSMJM-VIGLNQMMSA-N | 270.392 | 1.681 | 0 | 10 | CDAE | null | CN(CC1CCC(F)CC1)C[C@@H]1CO[C@@H]2CNC[C@H]12 | false | CC1CCC(CC(C)CC2CCC3CCCC32)CC1 | C1CCC(CNCC2COC3CNCC23)CC1 | 270.392 | 73.9407 | 1.6809 | 3 | 1 |
CN=c1[nH]nc(CN(C)CC23CC(C[C@@H](C)O2)C3)s1 | 2,342,307,469 | PQADCJYZMRVUCR-TTXORMCVSA-N | 282.413 | 1.391 | 0 | 10 | CDAE | null | CN=c1[nH]nc(CN(C)CC23CC(C[C@@H](C)O2)C3)s1 | true | CCC1CCC(CC(C)CC23CC(C)CC(C2)C3)C1 | N=c1[nH]nc(CNCC23CC(CCO2)C3)s1 | 282.413 | 74.9047 | 1.3911 | 5 | 1 |
C[C@@H](C(=O)N1CCC2(CCNC2)CC1)c1cnn(C)c1 | 335,308,685 | FHTBJTBKWXHHOT-GFCCVEGCSA-N | 276.384 | 1.126 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N1CCC2(CCNC2)CC1)c1cnn(C)c1 | true | CC1CCC(C(C)C(C)C2CCC3(CCCC3)CC2)C1 | O=C(Cc1cn[nH]c1)N1CCC2(CCNC2)CC1 | 276.384 | 77.3567 | 1.1257 | 4 | 1 |
CCOC(=O)[C@@H]1C[C@@H]1CN(C)C[C@@H]1CCCCN1 | 2,044,418,951 | XZAMMHZBMWONQR-FRRDWIJNSA-N | 254.374 | 1.26 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1C[C@@H]1CN(C)C[C@@H]1CCCCN1 | true | CCCC(C)C1CC1CC(C)CC1CCCCC1 | C1CCC(CNCC2CC2)NC1 | 254.374 | 71.3687 | 1.2595 | 4 | 1 |
O=C(NC[C@H]1CC12CCNCC2)[C@H]1C[C@@H]2CC[C@@H]2C1 | 1,886,019,688 | ORJLEDXSHMSNRK-XJFOESAGSA-N | 262.397 | 1.929 | 0 | 10 | CDAE | null | O=C(NC[C@H]1CC12CCNCC2)[C@@H]1C[C@H]2CC[C@H]2C1 | false | CC(CCC1CC12CCCCC2)C1CC2CCC2C1 | O=C(NCC1CC12CCNCC2)C1CC2CCC2C1 | 262.397 | 74.5914 | 1.9285 | 2 | 2 |
C[C@@H](CCNC(=O)C1(c2cccnc2)CC1)[S@@](C)=O | 1,412,644,366 | MQISLDDTSYFYEJ-JEOXALJRSA-N | 280.393 | 1.387 | 0 | 10 | CDAE | null | C[C@@H](CCNC(=O)C1(c2cccnc2)CC1)[S@@](C)=O | true | CC(C)C(C)CCCC(C)C1(C2CCCCC2)CC1 | c1cncc(C2CC2)c1 | 280.393 | 76.3041 | 1.3865 | 3 | 1 |
CCOCCCN(C)C[C@@H](C)NC(=O)[C@@]1(C)CCOC1 | 1,268,750,216 | FMLARIJKABYEIW-HIFRSBDPSA-N | 286.416 | 1.276 | 0 | 10 | CDAE | null | CCOCCCN(C)C[C@@H](C)NC(=O)[C@@]1(C)CCOC1 | true | CCCCCCC(C)CC(C)CC(C)C1(C)CCCC1 | C1CCOC1 | 286.416 | 79.7547 | 1.2761 | 4 | 1 |
Cn1c(N2CC3(CCC3)C[C@H]2CO)cnc1Cl | 2,214,129,702 | AOYAIOTXWACIEK-VIFPVBQESA-N | 255.749 | 1.815 | 0 | 10 | CDAE | null | Cn1c(N2CC3(CCC3)C[C@H]2CO)cnc1Cl | true | CCC1CC2(CCC2)CC1C1CCC(C)C1C | c1ncc(N2CCC3(CCC3)C2)[nH]1 | 255.749 | 67.3388 | 1.8148 | 4 | 1 |
CCNCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]2C(C)C)nc1 | 2,145,119,335 | DSJYLKQCWBIEIY-CHWSQXEVSA-N | 297.424 | 1.514 | 0 | 10 | CDAE | null | CCNCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]2C(C)C)nc1 | true | CCCCC1CCC(C(C)(C)CC2CC2C(C)C)CC1 | O=S(=O)(NC1CC1)c1ccccn1 | 297.424 | 78.6722 | 1.5139 | 4 | 2 |
CC[C@@H]1CCOCC[C@@H]1NC(=O)c1c[nH]ccc1=O | 2,109,085,412 | GUDZNMVLNZHVIM-PWSUYJOCSA-N | 264.325 | 1.31 | 0 | 10 | CDAE | null | CC[C@@H]1CCOCC[C@@H]1NC(=O)c1c[nH]ccc1=O | true | CCC1CCCCCC1CC(C)C1CCCCC1C | O=C(NC1CCCOCC1)c1c[nH]ccc1=O | 264.325 | 72.1509 | 1.3099 | 3 | 2 |
CCn1cnnc1CCNCc1cc(OC)cnc1F | 876,875,202 | RIPWXYZMKKQVMU-UHFFFAOYSA-N | 279.319 | 1.173 | 0 | 10 | CDAE | null | CCn1cnnc1CCNCc1cc(OC)cnc1F | true | CCC1CCC(C)C(CCCCC2CCCC2CC)C1 | c1cncc(CNCCc2nnc[nH]2)c1 | 279.319 | 71.8537 | 1.173 | 6 | 1 |
NC(=O)[C@@H]1CC[C@H](N=c2[nH]c3c(s2)CCC3)C1 | 1,942,517,354 | XMQUPBNQPBXLQU-SFYZADRCSA-N | 251.355 | 1.12 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1CC[C@H](N=c2[nH]c3c(s2)CCC3)C1 | true | CC(C)C1CCC(CC2CC3CCCC3C2)C1 | C1Cc2[nH]c(=NC3CCCC3)sc2C1 | 251.355 | 66.5811 | 1.1196 | 3 | 2 |
CS(=O)(=O)C1CC(C[C@]2(O)COC3(CCCC3)C2)C1 | 2,269,958,996 | RGFOPJPHWIFXKP-WXRRBKDZSA-N | 288.409 | 1.664 | 0 | 10 | CDAE | null | CS(=O)(=O)C1CC(C[C@]2(O)COC3(CCCC3)C2)C1 | true | CC1(CC2CC(C(C)(C)C)C2)CCC2(CCCC2)C1 | C1CC(CC2COC3(CCCC3)C2)C1 | 288.409 | 72.6906 | 1.6639 | 4 | 1 |
COC(=O)[C@@H]1CC[C@H](N[C@H]2Cc3cccc(O)c3C2)C1 | 894,562,144 | BDOCNAZPXBKJKO-AGIUHOORSA-N | 275.348 | 1.791 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@H](N[C@H]2Cc3cccc(O)c3C2)C1 | true | CCC(C)C1CCC(CC2CC3CCCC(C)C3C2)C1 | c1ccc2c(c1)CC(NC1CCCC1)C2 | 275.348 | 75.5835 | 1.7907 | 4 | 2 |
CCNC[C@@H](C)S(=O)(=O)N[C@H]1CCCC(C)(C)C1 | 226,736,593 | LSOXLYOIJLBOGB-NEPJUHHUSA-N | 276.446 | 1.873 | 0 | 10 | CDAE | null | CCNC[C@@H](C)S(=O)(=O)N[C@H]1CCCC(C)(C)C1 | true | CCCCC(C)C(C)(C)CC1CCCC(C)(C)C1 | C1CCCCC1 | 276.446 | 76.0982 | 1.8726 | 3 | 2 |
C[C@@H]1CCN(CCNc2nn(C)nc2Br)C1 | 1,902,678,277 | MQJYBSDOQODNAW-MRVPVSSYSA-N | 288.193 | 1.331 | 0 | 10 | CDAE | null | C[C@@H]1CCN(CCNc2nn(C)nc2Br)C1 | true | CC1CCC(CCCC2CC(C)CC2C)C1 | c1n[nH]nc1NCCN1CCCC1 | 288.193 | 67.4137 | 1.3313 | 5 | 1 |
N=C1NC[C@]2(C[C@H]3CC[C@H]2CN3)N1Cc1ccccc1 | 1,883,140,951 | QTJZOLSBSFOHPB-LZWOXQAQSA-N | 270.38 | 1.537 | 0 | 10 | CDAE | null | N=C1NC[C@]2(C[C@H]3CC[C@H]2CN3)N1Cc1ccccc1 | true | CC1CCC2(CC3CCC2CC3)C1CC1CCCCC1 | N=C1NCC2(CC3CCC2CN3)N1Cc1ccccc1 | 270.38 | 79.5771 | 1.53727 | 2 | 3 |
CC(C)c1nc(C(=O)NC2CCN(C(C)(C)C)CC2)n[nH]1 | 95,052,019 | YYNPNUCDKFBBRP-UHFFFAOYSA-N | 293.415 | 1.921 | 0 | 10 | CDAE | null | CC(C)c1nc(C(=O)NC2CCN(C(C)(C)C)CC2)n[nH]1 | true | CC(C)C1CCC(C(C)CC2CCC(C(C)(C)C)CC2)C1 | O=C(NC1CCNCC1)c1nc[nH]n1 | 293.415 | 82.2859 | 1.9208 | 4 | 2 |
C[C@H](C(=O)NC[C@@]12CCC[C@@H]1NCC2)C(C)(F)F | 2,027,083,971 | RYKHTRZXEYLCDT-NRUUGDAUSA-N | 260.328 | 1.926 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@@]12CCC[C@@H]1NCC2)C(C)(F)F | true | CC(CCC12CCCC1CCC2)C(C)C(C)(C)C | C1CC2CCNC2C1 | 260.328 | 65.4864 | 1.9261 | 2 | 2 |
O=S(=O)(CCC[C@@H]1CCOC1)N[C@@H]1C=CCC1 | 849,427,831 | LOSNEIBIGQWNTN-VXGBXAGGSA-N | 259.371 | 1.441 | 0 | 10 | CDAE | null | O=S(=O)(CCC[C@@H]1CCOC1)N[C@@H]1C=CCC1 | true | CC(C)(CCCC1CCCC1)CC1CCCC1 | O=S(=O)(CCCC1CCOC1)NC1C=CCC1 | 259.371 | 67.2445 | 1.4411 | 3 | 1 |
CCC(C)(C)C(=O)NC[C@H](C)N(C)C(=O)c1cnon1 | 1,442,940,823 | LQLWJMGOSWHBDT-VIFPVBQESA-N | 282.344 | 1.083 | 0 | 10 | CDAE | null | CCC(C)(C)C(=O)NC[C@H](C)N(C)C(=O)c1cnon1 | true | CCC(C)(C)C(C)CCC(C)C(C)C(C)C1CCCC1 | c1cnon1 | 282.344 | 72.9352 | 1.0825 | 5 | 1 |
NC[C@@H]1CCC[C@@H]1NC(=O)c1ccc(N)cc1F | 2,071,727,633 | BEWTXMNWJOYYKG-UFBFGSQYSA-N | 251.305 | 1.265 | 0 | 10 | CDAE | null | NC[C@@H]1CCC[C@@H]1NC(=O)c1ccc(N)cc1F | true | CCC1CCCC1CC(C)C1CCC(C)CC1C | O=C(NC1CCCC1)c1ccccc1 | 251.305 | 68.462 | 1.2651 | 3 | 3 |
COc1nccc([C@H](NN)[C@H]2COC(C)(C)C2)c1F | 2,103,143,857 | ZJSANFSSCBWXGY-LDYMZIIASA-N | 269.32 | 1.549 | 0 | 10 | CDAE | null | COc1nccc([C@H](NN)[C@H]2COC(C)(C)C2)c1F | true | CCC1CCCC(C(CC)C2CCC(C)(C)C2)C1C | c1cc(CC2CCOC2)ccn1 | 269.32 | 68.9491 | 1.5488 | 5 | 2 |
CC[C@H](NC(=O)[C@H]1CCn2ncnc2C1)C(F)F | 2,063,336,297 | KKVHXPNIWJOISC-YUMQZZPRSA-N | 258.272 | 1 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)[C@H]1CCn2ncnc2C1)C(F)F | true | CCC(CC(C)C1CCC2CCCC2C1)C(C)C | c1nc2n(n1)CCCC2 | 258.272 | 60.0587 | 1.0004 | 4 | 1 |
CCN([C@@H]1COC[C@H]1C(=O)O)[C@@H](C)[C@H]1CC[C@H](N)CC1 | 2,201,987,424 | CXBORUXJKJTIOP-QSLWVIQJSA-N | 284.4 | 1.314 | 0 | 10 | CDAE | null | CCN([C@@H]1COC[C@H]1C(=O)O)[C@@H](C)[C@H]1CC[C@H](N)CC1 | true | CCC(C(C)C1CCC(C)CC1)C1CCCC1C(C)C | C1CCC(CNC2CCOC2)CC1 | 284.4 | 77.5082 | 1.3139 | 4 | 2 |
CO[C@@H]1CCC[C@@H](C(=O)N2CC[C@H](N)C(F)(F)CC2)C1 | 1,973,628,298 | BYKRYMRPQCVRET-UTUOFQBUSA-N | 290.354 | 1.777 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H](C(=O)N2CC[C@H](N)C(F)(F)CC2)C1 | true | CCC1CCCC(C(C)C2CCC(C)C(C)(C)CC2)C1 | O=C(C1CCCCC1)N1CCCCCC1 | 290.354 | 71.4914 | 1.7766 | 3 | 1 |
NC1[C@H]2CSC[C@H]1CC(NC(=O)N[C@H]1C=CCC1)C2 | 2,271,135,969 | FTACGKUGMKLDQU-VFPQWFPESA-N | 281.425 | 1.473 | 0 | 10 | CDAE | null | NC1[C@H]2CSC[C@H]1CC(NC(=O)N[C@H]1C=CCC1)C2 | true | CC(CC1CCCC1)CC1CC2CCCC(C1)C2C | O=C(NC1C=CCC1)NC1CC2CSCC(C2)C1 | 281.425 | 79.1318 | 1.4731 | 3 | 3 |
CCCn1ccnc1CN(C)C(=O)C[C@@H]1CCC[C@H]1N | 1,913,366,984 | NWJVPFAQBKXNAI-QWHCGFSZSA-N | 278.4 | 1.769 | 0 | 10 | CDAE | null | CCCn1ccnc1CN(C)C(=O)C[C@@H]1CCC[C@H]1N | true | CCCC1CCCC1CC(C)C(C)CC1CCCC1C | O=C(CC1CCCC1)NCc1ncc[nH]1 | 278.4 | 78.9254 | 1.769 | 4 | 1 |
CN[C@H](Cc1ccc(F)cc1F)[C@@]1(O)CCN(C)[C@H]1C | 1,924,328,426 | STRRMMUTUZWWSW-COLVAYQJSA-N | 284.35 | 1.55 | 0 | 10 | CDAE | null | CN[C@H](Cc1ccc(F)cc1F)[C@@]1(O)CCN(C)[C@H]1C | true | CCC(CC1CCC(C)CC1C)C1(C)CCC(C)C1C | c1ccc(CCC2CCNC2)cc1 | 284.35 | 74.5685 | 1.5504 | 3 | 2 |
O=S(=O)(O)CCCCNCCC[C@@H]1CC1(F)F | 2,019,597,756 | YBHIRHKHDDWAMQ-SECBINFHSA-N | 271.329 | 1.679 | 0 | 10 | CDAE | null | O=S(=O)(O)CCCCNCCC[C@@H]1CC1(F)F | true | CC(C)(C)CCCCCCCCC1CC1(C)C | C1CC1 | 271.329 | 60.8073 | 1.6794 | 3 | 2 |
O=S(=O)(NC[C@@H]1CCCCO1)c1cccc(F)n1 | 2,208,463,279 | BYQNZLXSWYDFDO-VIFPVBQESA-N | 274.317 | 1.068 | 0 | 10 | CDAE | null | O=S(=O)(NC[C@@H]1CCCCO1)c1cccc(F)n1 | true | CC1CCCC(C(C)(C)CCC2CCCCC2)C1 | O=S(=O)(NCC1CCCCO1)c1ccccn1 | 274.317 | 62.9745 | 1.0681 | 4 | 1 |
CC(C)(NC(=O)[C@H]1CNCC[C@H]1C(F)(F)F)C(F)F | 2,123,362,604 | OKMHOGCPYCUGRH-NKWVEPMBSA-N | 288.26 | 1.934 | 0 | 10 | CDAE | null | CC(C)(NC(=O)[C@H]1CNCC[C@H]1C(F)(F)F)C(F)F | true | CC(CC(C)(C)C(C)C)C1CCCCC1C(C)(C)C | C1CCNCC1 | 288.26 | 58.7474 | 1.9343 | 2 | 2 |
CC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1c[nH]ccc1=O | 71,223,934 | JHEYAQIIHFRLKY-QWRGUYRKSA-N | 284.381 | 1.622 | 0 | 10 | CDAE | null | CC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1c[nH]ccc1=O | true | CCC1CCCCC1CC(C)(C)C1CCCCC1C | O=c1cc[nH]cc1S(=O)(=O)NC1CCCCC1 | 284.381 | 73.4212 | 1.622 | 3 | 2 |
CNC[C@H](Oc1ccc(Br)cc1)C(=O)O | 84,195,973 | FRPHSFSZBWWCPQ-VIFPVBQESA-N | 274.114 | 1.501 | 0 | 10 | CDAE | null | CNC[C@H](Oc1ccc(Br)cc1)C(=O)O | true | CCCC(CC1CCC(C)CC1)C(C)C | c1ccccc1 | 274.114 | 60.1205 | 1.5005 | 3 | 2 |
CCCN[C@H](c1nc(C)cs1)[C@]1(O)CCCN(C)C1 | 2,091,577,607 | RZRUMOAMMWPCCP-OCCSQVGLSA-N | 283.441 | 1.949 | 0 | 10 | CDAE | null | CCCN[C@H](c1nc(C)cs1)[C@]1(O)CCCN(C)C1 | true | CCCCC(C1CCC(C)C1)C1(C)CCCC(C)C1 | c1csc(CC2CCCNC2)n1 | 283.441 | 79.5665 | 1.94892 | 5 | 2 |
CNC1([C@H](O)CCCO[C@H]2CCOC2)CCCCC1 | 1,886,338,403 | FFMJYXXSZMNAFG-UONOGXRCSA-N | 271.401 | 1.855 | 0 | 10 | CDAE | null | CNC1([C@H](O)CCCO[C@H]2CCOC2)CCCCC1 | true | CCC1(C(C)CCCCC2CCCC2)CCCCC1 | C1CCC(CCCCOC2CCOC2)CC1 | 271.401 | 75.2925 | 1.8553 | 4 | 2 |
COc1c([C@@H](O)[C@@H](N)c2cc(Cl)ccc2F)cnn1C | 2,204,266,338 | PSTNCBVITXEYPY-NWDGAFQWSA-N | 299.733 | 1.955 | 0 | 10 | CDAE | null | COc1c([C@@H](O)[C@@H](N)c2cc(Cl)ccc2F)cnn1C | true | CCC1C(C)CCC1C(C)C(C)C1CC(C)CCC1C | c1ccc(CCc2cn[nH]c2)cc1 | 299.733 | 73.0582 | 1.9546 | 5 | 2 |
CCN[C@@H](COC)CN1CCC[C@@](F)(C(F)(F)F)C1 | 2,102,819,021 | HVOXVTXUFVJSDQ-MNOVXSKESA-N | 286.313 | 1.977 | 0 | 10 | CDAE | null | CCN[C@@H](COC)CN1CCC[C@@](F)(C(F)(F)F)C1 | true | CCCC(CCC)CC1CCCC(C)(C(C)(C)C)C1 | C1CCNCC1 | 286.313 | 64.9087 | 1.9773 | 3 | 1 |
C[C@@](N)(COCC1(CO)CCOCC1)C(F)(F)F | 2,043,145,621 | ITJFNRYZVBZMTK-SECBINFHSA-N | 271.279 | 1.072 | 0 | 10 | CDAE | null | C[C@@](N)(COCC1(CO)CCOCC1)C(F)(F)F | true | CCC1(CCCC(C)(C)C(C)(C)C)CCCCC1 | C1CCOCC1 | 271.279 | 59.0382 | 1.0718 | 4 | 2 |
Cc1cc(C[C@H](C)NC(=O)NCC[C@@H]2CCCNC2)n[nH]1 | 417,907,016 | GJSGZPFPPWIWTM-AAEUAGOBSA-N | 293.415 | 1.338 | 0 | 10 | CDAE | null | Cc1cc(C[C@H](C)NC(=O)NCC[C@@H]2CCCNC2)n[nH]1 | true | CC(CCCC1CCCCC1)CC(C)CC1CCC(C)C1 | O=C(NCCc1cc[nH]n1)NCCC1CCCNC1 | 293.415 | 83.2358 | 1.33802 | 3 | 4 |
Cc1cc(C(=O)N2C[C@@H]3CC[C@@H](N)[C@H]3C2)cc(Cl)n1 | 701,092,358 | YISDVTGWGMYVLD-ZMLRMANQSA-N | 279.771 | 1.853 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2C[C@@H]3CC[C@@H](N)[C@H]3C2)cc(Cl)n1 | true | CC1CC(C)CC(C(C)C2CC3CCC(C)C3C2)C1 | O=C(c1ccncc1)N1CC2CCCC2C1 | 279.771 | 74.0769 | 1.85272 | 3 | 1 |
CCOC[C@@H]1CN(CCNc2ccccc2F)CCO1 | 705,785,436 | FNPJOSSTIIUVQH-ZDUSSCGKSA-N | 282.359 | 1.975 | 0 | 10 | CDAE | null | CCOC[C@@H]1CN(CCNc2ccccc2F)CCO1 | true | CCCCC1CCCC(CCCC2CCCCC2C)C1 | c1ccc(NCCN2CCOCC2)cc1 | 282.359 | 77.5627 | 1.9749 | 4 | 1 |
CN[C@@H](c1ccc(COC)cn1)[C@H]1CC(C)(C)CN1 | 1,907,680,671 | WIEKBBQQGIKDAE-KGLIPLIRSA-N | 263.385 | 1.877 | 0 | 10 | CDAE | null | CN[C@@H](c1ccc(COC)cn1)[C@H]1CC(C)(C)CN1 | true | CCCC1CCC(C(CC)C2CCC(C)(C)C2)CC1 | c1ccc(CC2CCCN2)nc1 | 263.385 | 76.9394 | 1.8766 | 4 | 2 |
CCN[C@@H](c1nc(CC)ns1)[C@H](O)c1cnc[nH]1 | 2,045,002,354 | FIEIAIZVPOFMIZ-NXEZZACHSA-N | 267.358 | 1.208 | 0 | 10 | CDAE | null | CCN[C@@H](c1nc(CC)ns1)[C@H](O)c1cnc[nH]1 | true | CCCC(C1CCC(CC)C1)C(C)C1CCCC1 | c1nsc(CCc2cnc[nH]2)n1 | 267.358 | 69.2522 | 1.2078 | 6 | 3 |
C[C@H](CNC(=O)c1ccco1)NC(=O)C[C@H]1C=CCC1 | 1,689,404,886 | SKCFHBOIORFUQR-NEPJUHHUSA-N | 276.336 | 1.87 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)c1ccco1)NC(=O)C[C@H]1C=CCC1 | true | CC(CCC(C)C1CCCC1)CC(C)CC1CCCC1 | O=C(CC1C=CCC1)NCCNC(=O)c1ccco1 | 276.336 | 75.1269 | 1.8704 | 3 | 2 |
COC(=O)c1nn(CC[C@@H]2CCCCO2)cc1C | 902,601,340 | PIGDLSBMGMRYRX-NSHDSACASA-N | 252.314 | 1.937 | 0 | 10 | CDAE | null | COC(=O)c1nn(CC[C@@H]2CCCCO2)cc1C | true | CCC(C)C1CC(CCC2CCCCC2)CC1C | c1cnn(CCC2CCCCO2)c1 | 252.314 | 66.5115 | 1.93732 | 5 | 0 |
CC(C)(C)c1nccc(=N[C@@H]2C[C@@H](CN)[C@@H]3C[C@@H]32)[nH]1 | 2,329,881,723 | OYJWGSADFLHPSP-FIQHERPVSA-N | 260.385 | 1.591 | 0 | 10 | CDAE | null | CC(C)(C)c1nccc(=N[C@@H]2C[C@@H](CN)[C@@H]3C[C@@H]32)[nH]1 | true | CCC1CC(CC2CCCC(C(C)(C)C)C2)C2CC12 | c1cc(=NC2CCC3CC32)[nH]cn1 | 260.385 | 75.3971 | 1.5912 | 3 | 2 |
CCN(CCN[C@@H]1CCC[C@@H]1N)C(=O)OC(C)(C)C | 1,929,579,252 | QEFMHZFUGMUMLW-NWDGAFQWSA-N | 271.405 | 1.713 | 0 | 10 | CDAE | null | CCN(CCN[C@@H]1CCC[C@@H]1N)C(=O)OC(C)(C)C | true | CCC(CCCC1CCCC1C)C(C)CC(C)(C)C | C1CCCC1 | 271.405 | 77.0981 | 1.7128 | 4 | 2 |
CCCn1cc(Cl)cc1C(=O)N[C@H]1CNC[C@@H](F)C1 | 2,226,272,655 | LMEZECVETCOGBZ-WDEREUQCSA-N | 287.766 | 1.981 | 0 | 10 | CDAE | null | CCCn1cc(Cl)cc1C(=O)N[C@H]1CNC[C@@H](F)C1 | true | CCCC1CC(C)CC1C(C)CC1CCCC(C)C1 | O=C(NC1CCCNC1)c1ccc[nH]1 | 287.766 | 73.3699 | 1.9813 | 3 | 2 |
CCOc1nccc([C@H](O)[C@@H]2CCOCCN2)c1F | 2,269,790,711 | WTZXWTMWCMRDSR-JQWIXIFHSA-N | 270.304 | 1.031 | 0 | 10 | CDAE | null | CCOc1nccc([C@H](O)[C@@H]2CCOCCN2)c1F | true | CCCC1CCCC(C(C)C2CCCCCC2)C1C | c1cc(CC2CCOCCN2)ccn1 | 270.304 | 67.5505 | 1.0313 | 5 | 2 |
NC1(C2(C(=O)N(CC(=O)O)CC3CCCC3)CC2)CC1 | 2,288,138,528 | QWHHFLXUFFQYJH-UHFFFAOYSA-N | 280.368 | 1.361 | 0 | 10 | CDAE | null | NC1(C2(C(=O)N(CC(=O)O)CC3CCCC3)CC2)CC1 | true | CC(C)CC(CC1CCCC1)C(C)C1(C2(C)CC2)CC1 | O=C(NCC1CCCC1)C1(C2CC2)CC1 | 280.368 | 73.9932 | 1.3613 | 3 | 2 |
O=S1(=O)C[C@H]2[C@H]([C@H](O)C[C@H]3CCCC4(CC4)C3)[C@H]2C1 | 2,117,954,384 | XXUZVLNODJWEJY-RGDJUOJXSA-N | 284.421 | 1.998 | 0 | 10 | CDAE | null | O=S1(=O)C[C@@H]2[C@H](C1)[C@H]2[C@H](O)C[C@H]1CCCC2(CC2)C1 | false | CC(CC1CCCC2(CC2)C1)C1C2CC(C)(C)CC21 | O=S1(=O)CC2C(CCC3CCCC4(CC4)C3)C2C1 | 284.421 | 73.3726 | 1.9984 | 3 | 1 |
C[C@H]1CCC[C@H]1CNS(=O)(=O)CC1(CN)CCCC1 | 2,110,023,570 | RSEDVQQGYBGADU-STQMWFEESA-N | 288.457 | 1.861 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@H]1CNS(=O)(=O)CC1(CN)CCCC1 | true | CCC1(CC(C)(C)CCC2CCCC2C)CCCC1 | O=S(=O)(CC1CCCC1)NCC1CCCC1 | 288.457 | 78.2499 | 1.8611 | 3 | 2 |
C[C@H](CO)C[C@@H](C)CN(C)[C@@H]1COCCC1(F)F | 2,086,984,293 | JQXHBXNHDPPXGY-GRYCIOLGSA-N | 265.344 | 1.997 | 0 | 10 | CDAE | null | C[C@H](CO)C[C@@H](C)CN(C)[C@@H]1COCCC1(F)F | true | CCC(C)CC(C)CC(C)C1CCCCC1(C)C | C1CCOCC1 | 265.344 | 66.8318 | 1.997 | 3 | 1 |
O=C(O)[C@@H](Cc1ccccc1)N1C[C@H](O)C2(CCC2)C1 | 2,164,987,297 | VPPJSILIRIQFER-KGLIPLIRSA-N | 275.348 | 1.529 | 0 | 10 | CDAE | null | O=C(O)[C@@H](Cc1ccccc1)N1C[C@H](O)C2(CCC2)C1 | true | CC(C)C(CC1CCCCC1)C1CC(C)C2(CCC2)C1 | c1ccc(CCN2CCC3(CCC3)C2)cc1 | 275.348 | 75.4336 | 1.5291 | 3 | 2 |
CC[C@@H]1CN(CC(F)(F)[C@H]2CCOC2)[C@H](C)CN1 | 2,065,611,771 | KILADTFQDGCUPL-GRYCIOLGSA-N | 262.344 | 1.731 | 0 | 10 | CDAE | null | CC[C@@H]1CN(CC(F)(F)[C@H]2CCOC2)[C@H](C)CN1 | true | CCC1CCC(C)C(CC(C)(C)C2CCCC2)C1 | C1CN(CCC2CCOC2)CCN1 | 262.344 | 66.9897 | 1.7305 | 3 | 1 |
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