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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN[C@H]1CCN(C2CCCC2)[C@H]1COCCOC | 712,126,687 | CEYXUENARZAZBG-GJZGRUSLSA-N | 270.417 | 1.644 | 0 | 10 | CDAE | null | CCN[C@H]1CCN(C2CCCC2)[C@H]1COCCOC | true | CCCCCCC1C(CCC)CCC1C1CCCC1 | C1CCC(N2CCCC2)C1 | 270.417 | 77.5267 | 1.6444 | 4 | 1 |
COc1ccc(N)cc1C(=O)N(C1CCC1)C1COC1 | 2,161,351,599 | SWSVREHIHUIVOI-UHFFFAOYSA-N | 276.336 | 1.671 | 0 | 10 | CDAE | null | COc1ccc(N)cc1C(=O)N(C1CCC1)C1COC1 | true | CCC1CCC(C)CC1C(C)C(C1CCC1)C1CCC1 | O=C(c1ccccc1)N(C1CCC1)C1COC1 | 276.336 | 75.8219 | 1.6709 | 4 | 1 |
CC[C@H](CO)CN[C@@]1(C(=O)O)CCS[C@@H](C)C1 | 2,306,519,022 | QRRIOMDEZBJENS-NHCYSSNCSA-N | 261.387 | 1.333 | 0 | 10 | CDAE | null | CC[C@H](CO)CN[C@@]1(C(=O)O)CCS[C@@H](C)C1 | true | CCC(CC)CCC1(C(C)C)CCCC(C)C1 | C1CCSCC1 | 261.387 | 70.3903 | 1.3334 | 4 | 3 |
Cc1ccc(C(=O)N[C@H]2[C@H]3OCCC[C@H]3[C@H]2N)c(Cl)n1 | 701,081,974 | GDUMSRXXXQNFOK-GMNPVEAJSA-N | 295.77 | 1.278 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N[C@@H]2[C@H](N)[C@@H]3CCCO[C@@H]32)c(Cl)n1 | false | CC1CCC(C(C)CC2C(C)C3CCCCC32)C(C)C1 | O=C(NC1CC2CCCOC21)c1cccnc1 | 295.77 | 75.6776 | 1.27792 | 4 | 2 |
Cc1nc(CN(C)C(=O)N2C[C@H]3C[C@]2(C(=O)O)C3)cs1 | 2,192,563,006 | POKKRBCBPVDXPJ-SWZMTVOYSA-N | 295.364 | 1.552 | 0 | 10 | CDAE | null | Cc1nc(CN(C)C(=O)N2C[C@H]3C[C@]2(C(=O)O)C3)cs1 | true | CC1CCC(CC(C)C(C)C2CC3CC2(C(C)C)C3)C1 | O=C(NCc1cscn1)N1CC2CC1C2 | 295.364 | 73.5108 | 1.55232 | 4 | 1 |
C[C@@H](CN(CCN(C)C)C(=O)C(C)(C)C)C(=O)O | 71,729,009 | FSDAXBVADZEIFU-JTQLQIEISA-N | 258.362 | 1.143 | 0 | 10 | CDAE | null | C[C@@H](CN(CCN(C)C)C(=O)C(C)(C)C)C(=O)O | true | CC(C)CCC(CC(C)C(C)C)C(C)C(C)(C)C | 258.362 | 71.3888 | 1.1434 | 3 | 1 | |
Cc1ccnc(N2C[C@@H](N)CC23CCOCC3)c1N | 2,117,183,765 | WPFRBXZNXDMRLY-NSHDSACASA-N | 262.357 | 1.059 | 0 | 10 | CDAE | null | Cc1ccnc(N2C[C@@H](N)CC23CCOCC3)c1N | true | CC1CC(C2CCCC(C)C2C)C2(CCCCC2)C1 | c1ccc(N2CCCC23CCOCC3)nc1 | 262.357 | 76.1088 | 1.05882 | 5 | 2 |
COC[C@@H]1CNCC[C@@H]1C(=O)N1[C@H]2CCC[C@H]1CC2 | 2,129,380,641 | KDNWLUQJUIAGQG-XUXIUFHCSA-N | 266.385 | 1.402 | 0 | 10 | CDAE | null | COC[C@@H]1CNCC[C@@H]1C(=O)N1[C@H]2CCC[C@H]1CC2 | true | CCCC1CCCCC1C(C)C1C2CCCC1CC2 | O=C(C1CCNCC1)N1C2CCCC1CC2 | 266.385 | 73.8497 | 1.402 | 3 | 1 |
CCC1C[C@H]2C(=O)N(Cc3nnc(NC)s3)C(=O)[C@@H]2C1 | 229,921,259 | DUCQJHYVMPWEFQ-RKDXNWHRSA-N | 294.38 | 1.501 | 0 | 10 | CDAE | null | CCC1C[C@H]2C(=O)N(Cc3nnc(NC)s3)C(=O)[C@@H]2C1 | true | CCC1CCC(CC2C(C)C3CC(CC)CC3C2C)C1 | O=C1C2CCCC2C(=O)N1Cc1nncs1 | 294.38 | 75.0077 | 1.501 | 6 | 1 |
CN(C)[C@H]1CCCCN(C[C@@H](O)C2CCCC2)C1 | 2,037,477,231 | JXTUPLFOGHWPNP-LSDHHAIUSA-N | 254.418 | 1.954 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCCCN(C[C@@H](O)C2CCCC2)C1 | true | CC(C)C1CCCCC(CC(C)C2CCCC2)C1 | C1CCCN(CCC2CCCC2)CC1 | 254.418 | 75.7308 | 1.9536 | 3 | 1 |
C[C@@H]1c2ccccc2CN1[C@@H]1CC[C@](N)(C(N)=O)C1 | 2,114,046,006 | MNBMYSRGFYDPRX-IXPVHAAZSA-N | 259.353 | 1.299 | 0 | 10 | CDAE | null | C[C@@H]1c2ccccc2CN1[C@@H]1CC[C@](N)(C(N)=O)C1 | true | CC1C2CCCCC2CC1C1CCC(C)(C(C)C)C1 | c1ccc2c(c1)CN(C1CCCC1)C2 | 259.353 | 74.1518 | 1.2985 | 3 | 2 |
C[C@H](Nc1ncccc1S(N)(=O)=O)[C@@H]1C[C@H]1C | 2,249,724,930 | RITDEFPVXIGGPK-HRDYMLBCSA-N | 255.343 | 1.185 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1[C@H](C)Nc1ncccc1S(N)(=O)=O | false | CC(CC1CCCCC1C(C)(C)C)C1CC1C | c1ccc(NCC2CC2)nc1 | 255.343 | 65.9659 | 1.1854 | 4 | 2 |
C[C@@H]1[C@H](C(=O)NC2C[C@@H]3CC[C@H](C2)C3=O)C1(F)F | 2,258,074,551 | XTTSIJDOCCFMNW-CXWLEIETSA-N | 257.28 | 1.762 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C(=O)NC2C[C@H]3CC[C@@H](C2)C3=O)C1(F)F | false | CC(CC1CC2CCC(C1)C2C)C1C(C)C1(C)C | O=C(NC1CC2CCC(C1)C2=O)C1CC1 | 257.28 | 59.9867 | 1.7615 | 2 | 1 |
COCCCN(C)C[C@@H](C)NC(=O)CC1CCN(C)CC1 | 1,669,892,269 | BXBXQJNWLKXKES-CQSZACIVSA-N | 299.459 | 1.191 | 0 | 10 | CDAE | null | COCCCN(C)C[C@@H](C)NC(=O)CC1CCN(C)CC1 | true | CCCCCC(C)CC(C)CC(C)CC1CCC(C)CC1 | C1CCNCC1 | 299.459 | 86.4327 | 1.1913 | 4 | 1 |
CC/C(=C/CN(C)C[C@@H]1CCCN1CC)C(=O)O | 92,632,140 | QNGLYNUYPYELAZ-FSBNRTBOSA-N | 254.374 | 1.824 | 0 | 10 | CDAE | null | CC/C(=C/CN(C)C[C@@H]1CCCN1CC)C(=O)O | true | CCC1CCCC1CC(C)CCC(CC)C(C)C | C1CCNC1 | 254.374 | 73.7758 | 1.8235 | 3 | 1 |
CCOC[C@H](CN)NCCCN1CCCC[C@H]1C | 708,704,702 | RBVXGUPJZJQXTG-KGLIPLIRSA-N | 257.422 | 1.204 | 0 | 10 | CDAE | null | CCOC[C@H](CN)NCCCN1CCCC[C@H]1C | true | CCCCC(CC)CCCCC1CCCCC1C | C1CCNCC1 | 257.422 | 76.8411 | 1.2043 | 4 | 2 |
CN(Cc1cc(Cl)n(C)n1)C[C@@H]1C[C@@H]2OCC[C@H]2O1 | 2,110,203,326 | HYQMZPYQQHVMBB-TUAOUCFPSA-N | 285.775 | 1.452 | 0 | 10 | CDAE | null | CN(Cc1cc(Cl)n(C)n1)C[C@@H]1C[C@@H]2OCC[C@H]2O1 | true | CC(CC1CC(C)C(C)C1)CC1CC2CCCC2C1 | c1cc(CNCC2CC3OCCC3O2)n[nH]1 | 285.775 | 72.187 | 1.4517 | 5 | 0 |
CC1(C)CN(C(=O)N2C[C@H]3CC[C@@](CN)(C3)C2)C1 | 2,254,036,544 | OQEMQVKMRQNOAA-FZMZJTMJSA-N | 251.374 | 1.509 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)N2C[C@H]3CC[C@@](CN)(C3)C2)C1 | true | CCC12CCC(CC(C(C)C3CC(C)(C)C3)C1)C2 | O=C(N1CCC1)N1CC2CCC(C2)C1 | 251.374 | 71.1514 | 1.509 | 2 | 1 |
C[C@@H](CCN)CCC(=O)N1CC=CCC12COC2 | 2,081,877,217 | SAMXQMZYUYWNDG-GFCCVEGCSA-N | 252.358 | 1.309 | 0 | 10 | CDAE | null | C[C@@H](CCN)CCC(=O)N1CC=CCC12COC2 | true | CCCC(C)CCC(C)C1CCCCC12CCC2 | C1=CCC2(COC2)NC1 | 252.358 | 71.0894 | 1.309 | 3 | 1 |
CC(C)(C)[C@@H]1NC[C@]1(NCCCCC1CC1)C(=O)O | 2,348,503,192 | MQXAWVMZRCXLQI-SWLSCSKDSA-N | 268.401 | 1.998 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1NC[C@]1(NCCCCC1CC1)C(=O)O | true | CC(C)C1(CCCCCC2CC2)CCC1C(C)(C)C | C(CCC1CC1)CNC1CNC1 | 268.401 | 76.1902 | 1.9976 | 3 | 3 |
COCc1nn(C)cc1NC(=O)CC1(CC(=O)O)CC1 | 2,159,321,995 | MCUOMYWVCTWECQ-UHFFFAOYSA-N | 281.312 | 1.15 | 0 | 10 | CDAE | null | COCc1nn(C)cc1NC(=O)CC1(CC(=O)O)CC1 | true | CCCC1CC(C)CC1CC(C)CC1(CC(C)C)CC1 | O=C(CC1CC1)Nc1cn[nH]c1 | 281.312 | 71.0875 | 1.15 | 5 | 2 |
CC1(O)CCC(NC(=O)[C@H](N)CC2CCC2)CC1 | 2,062,961,223 | DCHPYWASLNIAFU-MBHSVXNSSA-N | 254.374 | 1.314 | 0 | 10 | CDAE | null | CC1(O)CCC(NC(=O)[C@H](N)CC2CCC2)CC1 | true | CC(CC1CCC1)C(C)CC1CCC(C)(C)CC1 | O=C(CCC1CCC1)NC1CCCCC1 | 254.374 | 70.9559 | 1.3137 | 3 | 3 |
c1ccc(CNCc2nnnn2-c2ccccc2)cc1 | 48,654,827 | AYUOWMDQFZTBTB-UHFFFAOYSA-N | 265.32 | 1.952 | 0 | 10 | CDAE | null | c1ccc(CNCc2nnnn2-c2ccccc2)cc1 | true | C1CCC(CCCC2CCCC2C2CCCCC2)CC1 | c1ccc(CNCc2nnnn2-c2ccccc2)cc1 | 265.32 | 76.1397 | 1.9521 | 5 | 1 |
CC(C)[C@]12C[C@H]1C(=O)N(CCC1(O)CCCC1)C2=O | 2,108,261,627 | RTVVPOMHELMMJJ-XHDPSFHLSA-N | 265.353 | 1.713 | 0 | 10 | CDAE | null | CC(C)[C@]12C[C@H]1C(=O)N(CCC1(O)CCCC1)C2=O | true | CC1C(CCC2(C)CCCC2)C(C)C2(C(C)C)CC12 | O=C1C2CC2C(=O)N1CCC1CCCC1 | 265.353 | 70.1328 | 1.7127 | 3 | 1 |
COc1cncc(C(=O)[C@H](O)[C@@H]2C[C@@H]3CC[C@H]2O3)c1 | 2,330,022,187 | STQXFZANFYETSS-LEJCRSTHSA-N | 263.293 | 1.201 | 0 | 10 | CDAE | null | COc1cncc(C(=O)[C@H](O)[C@@H]2C[C@@H]3CC[C@H]2O3)c1 | true | CCC1CCCC(C(C)C(C)C2CC3CCC2C3)C1 | O=C(CC1CC2CCC1O2)c1cccnc1 | 263.293 | 67.1283 | 1.2013 | 5 | 1 |
CN1CCN(c2ncc(Cl)c(CNC3CC3)n2)CC1 | 2,089,834,244 | LIMPMRRNBNLCKD-UHFFFAOYSA-N | 281.791 | 1.134 | 0 | 10 | CDAE | null | CN1CCN(c2ncc(Cl)c(CNC3CC3)n2)CC1 | true | CC1CCC(C2CCC(C)C(CCC3CC3)C2)CC1 | c1cc(CNC2CC2)nc(N2CCNCC2)n1 | 281.791 | 76.6137 | 1.1338 | 5 | 1 |
CO[C@H](C(=O)N1CC[C@@H](C(F)(F)F)[C@@H](CN)C1)C(C)C | 1,973,011,642 | DIJHAWQACRGYTA-AXFHLTTASA-N | 296.333 | 1.643 | 0 | 10 | CDAE | null | CO[C@H](C(=O)N1CC[C@@H](C(F)(F)F)[C@@H](CN)C1)C(C)C | true | CCC1CC(C(C)C(CC)C(C)C)CCC1C(C)(C)C | C1CCNCC1 | 296.333 | 68.9214 | 1.6431 | 3 | 1 |
COCCOCCc1noc([C@H]2[C@@H](N)CCC[C@H]2C)n1 | 2,204,310,594 | JRVJYBGHZZTBPH-NTZNESFSSA-N | 283.372 | 1.506 | 0 | 10 | CDAE | null | COCCOCCc1noc([C@@H]2[C@H](C)CCC[C@@H]2N)n1 | false | CCCCCCCC1CCC(C2C(C)CCCC2C)C1 | c1noc(C2CCCCC2)n1 | 283.372 | 74.4284 | 1.506 | 6 | 1 |
CCN(C)[C@](C)(COCc1ccccc1)C(=O)O | 2,241,752,362 | QCBXDTKJGWIINT-CQSZACIVSA-N | 251.326 | 1.998 | 0 | 10 | CDAE | null | CCN(C)[C@](C)(COCc1ccccc1)C(=O)O | true | CCC(C)C(C)(CCCC1CCCCC1)C(C)C | c1ccccc1 | 251.326 | 70.4428 | 1.9982 | 3 | 1 |
C[C@@H]1CCO[C@H]1CNCc1ccsc1C(=O)O | 1,947,077,208 | PJKKLFFGJBKDFN-SCZZXKLOSA-N | 255.339 | 1.961 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@H]1CNCc1ccsc1C(=O)O | true | CC(C)C1CCCC1CCCC1CCCC1C | c1cc(CNCC2CCCO2)cs1 | 255.339 | 66.506 | 1.9609 | 4 | 2 |
O=C(N=S1(=O)CCNCC1)C1CC(=C2CCC2)C1 | 2,061,646,957 | LOLLHNXZBKBWNN-UHFFFAOYSA-N | 268.382 | 1.475 | 0 | 10 | CDAE | null | O=C(N=S1(=O)CCNCC1)C1CC(=C2CCC2)C1 | true | CC(CC1(C)CCCCC1)C1CC(C2CCC2)C1 | O=C(N=S1(=O)CCNCC1)C1CC(=C2CCC2)C1 | 268.382 | 71.7821 | 1.4747 | 3 | 1 |
CCN[C@@H](c1ccc2c(c1)CCCO2)c1nc[nH]n1 | 711,157,919 | MGKGXHSUBVQQST-ZDUSSCGKSA-N | 258.325 | 1.829 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccc2c(c1)CCCO2)c1nc[nH]n1 | true | CCCC(C1CCCC1)C1CCC2CCCCC2C1 | c1nc(Cc2ccc3c(c2)CCCO3)n[nH]1 | 258.325 | 72.1604 | 1.8286 | 4 | 2 |
C[C@@H]1OCCN[C@H]1C(=O)c1ncnc2sccc12 | 2,063,892,481 | JKVCLPWQYABLBQ-IONNQARKSA-N | 263.322 | 1.251 | 0 | 10 | CDAE | null | C[C@@H]1OCCN[C@H]1C(=O)c1ncnc2sccc12 | true | CC1CCCCC1C(C)C1CCCC2CCCC21 | O=C(c1ncnc2sccc12)C1COCCN1 | 263.322 | 68.9502 | 1.2509 | 6 | 1 |
C[C@@H]1CN(C(=O)N2C[C@H]3CC[C@H]3C2)C[C@@]1(C)CN | 2,031,914,978 | KWMVQMMQNAKHIH-NRWUCQMLSA-N | 251.374 | 1.365 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)N2C[C@H]3CC[C@H]3C2)C[C@@]1(C)CN | true | CCC1(C)CC(C(C)C2CC3CCC3C2)CC1C | O=C(N1CCCC1)N1CC2CCC2C1 | 251.374 | 71.0814 | 1.3649 | 2 | 1 |
CC(=O)NC[C@@H]1COc2cccc(Cl)c2[C@@H]1O | 1,614,715,768 | ONGWNUFDRDFJTE-PRHODGIISA-N | 255.701 | 1.518 | 0 | 10 | CDAE | null | CC(=O)NC[C@@H]1COc2cccc(Cl)c2[C@@H]1O | true | CC(C)CCC1CCC2CCCC(C)C2C1C | c1ccc2c(c1)CCCO2 | 255.701 | 64.0805 | 1.5181 | 3 | 2 |
C[C@H]([C@](C)(O)[C@H](N)[C@H]1C[C@H]1c1ccccc1)S(C)(=O)=O | 2,170,627,472 | RBDVAVAMLQAVSU-NZNQWUEYSA-N | 297.42 | 1.302 | 0 | 10 | CDAE | null | C[C@H]([C@](C)(O)[C@H](N)[C@H]1C[C@H]1c1ccccc1)S(C)(=O)=O | true | CC(C1CC1C1CCCCC1)C(C)(C)C(C)C(C)(C)C | c1ccc(C2CC2)cc1 | 297.42 | 80.195 | 1.3015 | 4 | 2 |
CCCN[C@@H]1CCN([C@H]2C3CCN(CC3)[C@@H]2C)C1 | 2,072,635,729 | HJWXIQUTERJAFS-BPLDGKMQSA-N | 251.418 | 1.543 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN([C@H]2C3CCN(CC3)[C@@H]2C)C1 | true | CCCCC1CCC(C2C3CCC(CC3)C2C)C1 | C1CCN(C2CN3CCC2CC3)C1 | 251.418 | 75.8187 | 1.543 | 3 | 1 |
N[C@H]1CN(C[C@H](O)c2ccco2)CC2(CCC2)C1 | 2,050,539,376 | QYARFLOTBQENRB-NEPJUHHUSA-N | 250.342 | 1.516 | 0 | 10 | CDAE | null | N[C@H]1CN(C[C@H](O)c2ccco2)CC2(CCC2)C1 | true | CC1CC(CC(C)C2CCCC2)CC2(CCC2)C1 | c1coc(CCN2CCCC3(CCC3)C2)c1 | 250.342 | 68.9842 | 1.5163 | 4 | 2 |
CC(C)Oc1cccnc1N[C@@H]1CCC(=O)NC1=O | 128,164,868 | DTIDNISKUUGQLC-SECBINFHSA-N | 263.297 | 1.086 | 0 | 10 | CDAE | null | CC(C)Oc1cccnc1N[C@@H]1CCC(=O)NC1=O | true | CC(C)CC1CCCCC1CC1CCC(C)CC1C | O=C1CCC(Nc2ccccn2)C(=O)N1 | 263.297 | 69.7954 | 1.0859 | 5 | 2 |
CN(Cc1cocn1)C(=O)N[C@@H](C(=O)O)C1CCC1 | 2,104,097,332 | VLMUDWJGNSVEPP-SNVBAGLBSA-N | 267.285 | 1.069 | 0 | 10 | CDAE | null | CN(Cc1cocn1)C(=O)N[C@@H](C(=O)O)C1CCC1 | true | CC(C)C(CC(C)C(C)CC1CCCC1)C1CCC1 | O=C(NCc1cocn1)NCC1CCC1 | 267.285 | 65.2665 | 1.0693 | 4 | 2 |
COc1cc([C@@](C)(OCCCN)[C@@H]2CCCO2)ccn1 | 2,293,890,822 | SKINIKJDNJDRSJ-DZGCQCFKSA-N | 280.368 | 1.85 | 0 | 10 | CDAE | null | COc1cc([C@@](C)(OCCCN)[C@@H]2CCCO2)ccn1 | true | CCCCCC(C)(C1CCCC1)C1CCCC(CC)C1 | c1cc(CC2CCCO2)ccn1 | 280.368 | 76.7384 | 1.8498 | 5 | 1 |
CC[C@@H]1C[C@]1(N)C(=O)NCCOc1cccc(OC)c1 | 2,206,243,143 | HXLLGRNFNBBTEK-IAQYHMDHSA-N | 278.352 | 1.318 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@]1(N)C(=O)NCCOc1cccc(OC)c1 | true | CCC1CCCC(CCCCC(C)C2(C)CC2CC)C1 | O=C(NCCOc1ccccc1)C1CC1 | 278.352 | 76.8151 | 1.3176 | 4 | 2 |
C[C@H]1[C@@H](C)[C@H](N(C)C(=O)[C@H](N)C2CCC2)CCN1C | 1,879,231,042 | SPESHNFVXJBDKF-ZMJPVWNMSA-N | 267.417 | 1.301 | 0 | 10 | CDAE | null | C[C@H]1[C@H](N(C)C(=O)[C@H](N)C2CCC2)CCN(C)[C@H]1C | false | CC1CCC(C(C)C(C)C(C)C2CCC2)C(C)C1C | O=C(CC1CCC1)NC1CCNCC1 | 267.417 | 77.7474 | 1.3009 | 3 | 1 |
Cn1ccc([C@H](O)CN2C(=O)C[C@@H]3CCCC[C@@H]32)n1 | 2,090,925,719 | CPMDWJVHRJHQNY-WCFLWFBJSA-N | 263.341 | 1.245 | 0 | 10 | CDAE | null | Cn1ccc([C@H](O)CN2C(=O)C[C@@H]3CCCC[C@@H]32)n1 | true | CC1CCC(C(C)CC2C(C)CC3CCCCC32)C1 | O=C1CC2CCCCC2N1CCc1cc[nH]n1 | 263.341 | 70.2438 | 1.2446 | 4 | 1 |
COc1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2N)ccn1 | 311,887,974 | VVKVZTPAPNKLIU-NGERZBJRSA-N | 261.325 | 1.402 | 0 | 10 | CDAE | null | COc1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2N)ccn1 | true | CCC1CCCC(CC(C)C2C3CCC(C3)C2C)C1 | O=C(Nc1ccncc1)C1CC2CCC1C2 | 261.325 | 71.7151 | 1.4021 | 4 | 2 |
O[C@]1(c2cnn3cccnc23)CS[C@H](C(F)(F)F)C1 | 2,228,795,160 | NISXXGCTHJMDRO-WPRPVWTQSA-N | 289.282 | 1.985 | 0 | 10 | CDAE | null | O[C@]1(c2cnn3cccnc23)CS[C@H](C(F)(F)F)C1 | true | CC(C)(C)C1CCC(C)(C2CCC3CCCCC32)C1 | c1cnc2c(C3CCSC3)cnn2c1 | 289.282 | 63.8018 | 1.9847 | 5 | 1 |
CSC[C@H](NN)c1ncc(C(F)(F)F)cn1 | 1,977,985,225 | JJXOCDIRKCNNSZ-LURJTMIESA-N | 252.265 | 1.363 | 0 | 10 | CDAE | null | CSC[C@H](NN)c1ncc(C(F)(F)F)cn1 | true | CCCC(CC)C1CCC(C(C)(C)C)CC1 | c1cncnc1 | 252.265 | 55.4801 | 1.3628 | 5 | 2 |
COc1ccc(CCNCCN2CC3(COC3)C2)cc1 | 2,149,087,370 | DURPOWRRLOQAOB-UHFFFAOYSA-N | 276.38 | 1.16 | 0 | 10 | CDAE | null | COc1ccc(CCNCCN2CC3(COC3)C2)cc1 | true | CCC1CCC(CCCCCC2CC3(CCC3)C2)CC1 | c1ccc(CCNCCN2CC3(COC3)C2)cc1 | 276.38 | 79.2597 | 1.1595 | 4 | 1 |
Cc1ccc(O)c(CN2C[C@@H](N)[C@H](C(F)F)C2)n1 | 2,040,868,566 | RZPWXQUZHPTNHN-RKDXNWHRSA-N | 257.284 | 1.12 | 0 | 10 | CDAE | null | Cc1ccc(O)c(CN2C[C@@H](N)[C@H](C(F)F)C2)n1 | true | CC1CCC(C)C(CC2CC(C)C(C(C)C)C2)C1 | c1ccc(CN2CCCC2)nc1 | 257.284 | 63.3852 | 1.11982 | 4 | 2 |
C[C@H](COC[C@@](N)(CC1CCC1)C(N)=O)C1CC1 | 2,318,430,468 | MQBRRRINJWMIEI-YGRLFVJLSA-N | 254.374 | 1.422 | 0 | 10 | CDAE | null | C[C@H](COC[C@@](N)(CC1CCC1)C(N)=O)C1CC1 | true | CC(CCCC(C)(CC1CCC1)C(C)C)C1CC1 | C(COCCC1CC1)CC1CCC1 | 254.374 | 70.7778 | 1.4221 | 3 | 2 |
CN1[C@H]2CC[C@H]1CN(C(=O)Cc1c(F)cc(F)cc1F)C2 | 1,270,499,630 | QCTLMDREPVMSNI-QWRGUYRKSA-N | 298.308 | 1.951 | 0 | 10 | CDAE | null | CN1[C@H]2CC[C@H]1CN(C(=O)Cc1c(F)cc(F)cc1F)C2 | true | CC1CC(C)C(CC(C)C2CC3CCC(C2)C3C)C(C)C1 | O=C(Cc1ccccc1)N1CC2CCC(C1)N2 | 298.308 | 71.173 | 1.9514 | 2 | 0 |
CC[C@H](C)NCc1cncc(N2C[C@@H]3C[C@H](C2)O3)n1 | 2,230,561,239 | BBGNBOUSUBILAE-WCFLWFBJSA-N | 262.357 | 1.342 | 0 | 10 | CDAE | null | CC[C@H](C)NCc1cncc(N2C[C@H]3C[C@@H](C2)O3)n1 | false | CCC(C)CCC1CCCC(C2CC3CC(C3)C2)C1 | c1cnc(N2CC3CC(C2)O3)cn1 | 262.357 | 74.1157 | 1.3422 | 5 | 1 |
CN(Cc1ccc2nccn2c1)C[C@@H]1CC[C@H](CN)O1 | 2,159,982,156 | OUTIAEVWQVNJKX-KGLIPLIRSA-N | 274.368 | 1.272 | 0 | 10 | CDAE | null | CN(Cc1ccc2nccn2c1)C[C@@H]1CC[C@H](CN)O1 | true | CCC1CCC(CC(C)CC2CCC3CCCC3C2)C1 | c1cn2cc(CNCC3CCCO3)ccc2n1 | 274.368 | 78.4754 | 1.2724 | 5 | 1 |
N=c1nc(N2CC[C@@H]3OCCO[C@H]3C2)c2sccc2[nH]1 | 2,151,769,014 | WUJGWLVWINBSFD-UWVGGRQHSA-N | 292.364 | 1.098 | 0 | 10 | CDAE | null | N=c1nc(N2CC[C@@H]3OCCO[C@H]3C2)c2sccc2[nH]1 | true | CC1CC2CCCC2C(C2CCC3CCCCC3C2)C1 | N=c1nc(N2CCC3OCCOC3C2)c2sccc2[nH]1 | 292.364 | 76.1354 | 1.09797 | 6 | 2 |
CCOC(=O)[C@@H](C(=O)NCC(O)(CC)CC)C(C)(C)C | 1,969,088,180 | ARFBICGWUYAEKU-LLVKDONJSA-N | 287.4 | 1.879 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](C(=O)NCC(O)(CC)CC)C(C)(C)C | true | CCCC(C)C(C(C)CCC(C)(CC)CC)C(C)(C)C | 287.4 | 78.1195 | 1.8791 | 4 | 2 | |
C[C@H]1C[C@H](NCc2nsc(C(=O)O)n2)C[C@@H](C)S1 | 2,317,890,439 | IVYCIWJPGDPZMN-RNLVFQAGSA-N | 287.41 | 1.999 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](NCc2nsc(C(=O)O)n2)C[C@H](C)S1 | false | CC1CC(C)CC(CCC2CCC(C(C)C)C2)C1 | c1nc(CNC2CCSCC2)ns1 | 287.41 | 73.245 | 1.9985 | 6 | 2 |
CN[C@@H](Cn1cc(Br)cnc1=O)C1(C)CC1 | 2,212,724,925 | BANCEEWPPKYIKY-VIFPVBQESA-N | 286.173 | 1.394 | 0 | 10 | CDAE | null | CN[C@@H](Cn1cc(Br)cnc1=O)C1(C)CC1 | true | CCC(CC1CC(C)CCC1C)C1(C)CC1 | O=c1ncccn1CCC1CC1 | 286.173 | 66.3857 | 1.3939 | 4 | 1 |
COc1ccc([C@H](CC[C@@H]2COC(C)(C)C2)NN)nn1 | 2,159,345,514 | KJJAMXNBTUBEGP-QWRGUYRKSA-N | 280.372 | 1.585 | 0 | 10 | CDAE | null | COc1ccc([C@H](CC[C@@H]2COC(C)(C)C2)NN)nn1 | true | CCC1CCC(C(CC)CCC2CCC(C)(C)C2)CC1 | c1cnnc(CCCC2CCOC2)c1 | 280.372 | 76.0201 | 1.5849 | 6 | 2 |
CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)c2nc(CN)no2)C1 | 2,285,658,405 | HOPPXRORBTXGQQ-NXEZZACHSA-N | 280.372 | 1.863 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)c2nc(CN)no2)C1 | true | CCC1CCC(C(C)CC2CCCC(C(C)(C)C)C2)C1 | O=C(NC1CCCCC1)c1ncno1 | 280.372 | 74.8566 | 1.863 | 5 | 2 |
Nc1ccc2c(c1)C(=O)N(CCS[C@H]1CCOC1)C2=O | 2,149,124,750 | SLZPVVFKCNMGQF-JTQLQIEISA-N | 292.36 | 1.387 | 0 | 10 | CDAE | null | Nc1ccc2c(c1)C(=O)N(CCS[C@H]1CCOC1)C2=O | true | CC1CCC2C(C)C(CCCC3CCCC3)C(C)C2C1 | O=C1c2ccccc2C(=O)N1CCSC1CCOC1 | 292.36 | 77.9034 | 1.3869 | 5 | 1 |
Cc1occc1C(=O)NC[C@@H](C)CNCCCF | 1,715,224,281 | RDFWKEWDVVWXDL-JTQLQIEISA-N | 256.321 | 1.903 | 0 | 10 | CDAE | null | Cc1occc1C(=O)NC[C@@H](C)CNCCCF | true | CCCCCCC(C)CCC(C)C1CCCC1C | c1ccoc1 | 256.321 | 68.4039 | 1.90312 | 3 | 2 |
C[C@@H]1CN([C@@]2(C(=O)O)CCCC3(CC3)C2)C[C@@H]1O | 2,322,381,306 | LGKUNCQJWZJNED-SUNKGSAMSA-N | 253.342 | 1.477 | 0 | 10 | CDAE | null | C[C@@H]1CN([C@@]2(C(=O)O)CCCC3(CC3)C2)C[C@@H]1O | true | CC1CC(C2(C(C)C)CCCC3(CC3)C2)CC1C | C1CCN(C2CCCC3(CC3)C2)C1 | 253.342 | 67.2456 | 1.4766 | 3 | 2 |
Cc1ccc(CNS(=O)(=O)c2ccc(CN)o2)cc1C | 2,152,817,565 | LAGRJABLISYCPX-UHFFFAOYSA-N | 294.376 | 1.834 | 0 | 10 | CDAE | null | Cc1ccc(CNS(=O)(=O)c2ccc(CN)o2)cc1C | true | CCC1CCC(C(C)(C)CCC2CCC(C)C(C)C2)C1 | O=S(=O)(NCc1ccccc1)c1ccco1 | 294.376 | 76.5409 | 1.83364 | 4 | 2 |
N[C@@H](C(=O)O)[C@@H](O)c1cc(Cl)cc(Cl)c1O | 1,951,868,648 | NSVILWMWUUDUNQ-SVRRBLITSA-N | 266.08 | 1.144 | 0 | 10 | CDAE | null | N[C@@H](C(=O)O)[C@@H](O)c1cc(Cl)cc(Cl)c1O | true | CC1CC(C)C(C)C(C(C)C(C)C(C)C)C1 | c1ccccc1 | 266.08 | 58.6978 | 1.1443 | 4 | 4 |
CN(C)[C@H]1CCCN(c2nnc(C3CCOCC3)s2)C1 | 338,663,382 | PEJCZHYQPVCZSB-LBPRGKRZSA-N | 296.44 | 1.963 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCCN(c2nnc(C3CCOCC3)s2)C1 | true | CC(C)C1CCCC(C2CCC(C3CCCCC3)C2)C1 | C1CCN(c2nnc(C3CCOCC3)s2)CC1 | 296.44 | 81.625 | 1.9625 | 6 | 0 |
O=C(NCc1nnnn1C1CC1)[C@@H]1CCCC12CC2 | 625,890,577 | NIWAZDNFYLYPBJ-JTQLQIEISA-N | 261.329 | 1.205 | 0 | 10 | CDAE | null | O=C(NCc1nnnn1C1CC1)[C@@H]1CCCC12CC2 | true | CC(CCC1CCCC1C1CC1)C1CCCC12CC2 | O=C(NCc1nnnn1C1CC1)C1CCCC12CC2 | 261.329 | 66.9427 | 1.2045 | 5 | 1 |
CN(CC1CC(C(F)(F)F)C1)C[C@H](O)CN(C)C1CC1 | 2,161,495,165 | NHSGRNBBEDTRBP-XIVSLSHWSA-N | 294.361 | 1.962 | 0 | 10 | CDAE | null | CN(CC1CC(C(F)(F)F)C1)C[C@H](O)CN(C)C1CC1 | true | CC(CC(C)CC(C)C1CC1)CC1CC(C(C)(C)C)C1 | C(CNCC1CCC1)CNC1CC1 | 294.361 | 71.4248 | 1.9618 | 3 | 1 |
CN(C)C(=O)[C@@H]1CCN(C[C@@H]2C[C@@H]3CC[C@H]2C3)C1 | 2,312,959,553 | HHBKGPKABWEMLS-RQJABVFESA-N | 250.386 | 1.833 | 0 | 10 | CDAE | null | CN(C)C(=O)[C@@H]1CCN(C[C@@H]2C[C@@H]3CC[C@H]2C3)C1 | true | CC(C)C(C)C1CCC(CC2CC3CCC2C3)C1 | C1CCN(CC2CC3CCC2C3)C1 | 250.386 | 72.179 | 1.8327 | 2 | 0 |
COC1(C(N)=S)CCN(C(=O)CC(C)(F)F)CC1 | 393,314,226 | LXYKMFKXQIEZJB-UHFFFAOYSA-N | 280.34 | 1.325 | 0 | 10 | CDAE | null | COC1(C(N)=S)CCN(C(=O)CC(C)(F)F)CC1 | true | CCC1(C(C)C)CCC(C(C)CC(C)(C)C)CC1 | C1CCNCC1 | 280.34 | 67.5774 | 1.3254 | 3 | 1 |
C[C@@H]1CCNC[C@H]1NC(=O)c1cccc2cn[nH]c12 | 186,671,580 | MRCSFNCMVSUABF-BXKDBHETSA-N | 258.325 | 1.291 | 0 | 10 | CDAE | null | C[C@@H]1CCNC[C@H]1NC(=O)c1cccc2cn[nH]c12 | true | CC1CCCCC1CC(C)C1CCCC2CCCC21 | O=C(NC1CCCNC1)c1cccc2cn[nH]c12 | 258.325 | 73.9986 | 1.2907 | 3 | 3 |
CC[C@@]1(C)CC[C@@H](CNC(=O)N2CC(C(N)=S)C2)O1 | 2,108,637,254 | NTSVGHLNIKVHMH-GWCFXTLKSA-N | 285.413 | 1.262 | 0 | 10 | CDAE | null | CC[C@@]1(C)CC[C@@H](CNC(=O)N2CC(C(N)=S)C2)O1 | true | CCC1(C)CCC(CCC(C)C2CC(C(C)C)C2)C1 | O=C(NCC1CCCO1)N1CCC1 | 285.413 | 78.0501 | 1.2616 | 3 | 2 |
COC[C@@H](C)C[C@@H](OCC(=O)O)[C@H]1CCCCN1 | 2,261,885,797 | KESJKNWDUOSDAC-QJPTWQEYSA-N | 259.346 | 1.271 | 0 | 10 | CDAE | null | COC[C@@H](C)C[C@@H](OCC(=O)O)[C@H]1CCCCN1 | true | CCCC(C)CC(CCC(C)C)C1CCCCC1 | C1CCNCC1 | 259.346 | 68.6745 | 1.2709 | 4 | 2 |
CCn1cc([C@@H](OCCN)c2ccn(CC)n2)cn1 | 2,276,129,065 | ZENZXBJWADWZNK-CYBMUJFWSA-N | 263.345 | 1.184 | 0 | 10 | CDAE | null | CCn1cc([C@@H](OCCN)c2ccn(CC)n2)cn1 | true | CCCCC(C1CCC(CC)C1)C1CCC(CC)C1 | c1cc(Cc2cn[nH]c2)n[nH]1 | 263.345 | 72.6514 | 1.1841 | 6 | 1 |
CN1CCC[C@]1(C)CNCc1cn2ccsc2n1 | 2,037,443,971 | ZZNVYWQNTIYDSO-CYBMUJFWSA-N | 264.398 | 1.97 | 0 | 10 | CDAE | null | CN1CCC[C@]1(C)CNCc1cn2ccsc2n1 | true | CC1CCCC1(C)CCCC1CC2CCCC2C1 | c1cn2cc(CNCC3CCCN3)nc2s1 | 264.398 | 75.0447 | 1.9697 | 5 | 1 |
CC(C)(C)SC1CN(C(=O)Cn2ccc(=N)[nH]2)C1 | 2,036,372,205 | LMIXFNOGPCUKLZ-UHFFFAOYSA-N | 268.386 | 1.038 | 0 | 10 | CDAE | null | CC(C)(C)SC1CN(C(=O)Cn2ccc(=N)[nH]2)C1 | true | CC1CCC(CC(C)C2CC(CC(C)(C)C)C2)C1 | N=c1ccn(CC(=O)N2CCC2)[nH]1 | 268.386 | 72.3494 | 1.03817 | 4 | 2 |
CC[C@H]1CN(c2ccc(CCN)nc2)C[C@H](CC)O1 | 703,449,664 | LHPHISSCHSQYKA-GJZGRUSLSA-N | 263.385 | 1.977 | 0 | 10 | CDAE | null | CC[C@H]1CN(c2ccc(CCN)nc2)C[C@H](CC)O1 | true | CCCC1CCC(C2CC(CC)CC(CC)C2)CC1 | c1cncc(N2CCOCC2)c1 | 263.385 | 78.4514 | 1.9766 | 4 | 1 |
CC(C)Oc1ncccc1NC[C@H](O)CC(=O)O | 232,686,387 | ADROCPFUORAKAX-SECBINFHSA-N | 254.286 | 1.116 | 0 | 10 | CDAE | null | CC(C)Oc1ncccc1NC[C@H](O)CC(=O)O | true | CC(C)CC(C)CCC1CCCCC1CC(C)C | c1ccncc1 | 254.286 | 66.7503 | 1.1163 | 5 | 3 |
Cc1nc([C@H](NN)[C@@]23CC[C@@H](C2)[C@@H](C)O3)cn1C | 2,078,495,628 | DQZBHIRZEJUETK-RFUOJGKKSA-N | 250.346 | 1.191 | 0 | 10 | CDAE | null | Cc1nc([C@H](NN)[C@@]23CC[C@@H](C2)[C@@H](C)O3)cn1C | true | CCC(C1CC(C)C(C)C1)C12CCC(C1)C(C)C2 | c1nc(CC23CCC(CO2)C3)c[nH]1 | 250.346 | 68.6281 | 1.19052 | 5 | 2 |
CCNC[C@@H](N(C)CCCn1cncn1)C(C)(C)C | 2,113,776,426 | VPQKUPTUWVGQFE-CYBMUJFWSA-N | 267.421 | 1.624 | 0 | 10 | CDAE | null | CCNC[C@@H](N(C)CCCn1cncn1)C(C)(C)C | true | CCCCC(C(C)CCCC1CCCC1)C(C)(C)C | c1nc[nH]n1 | 267.421 | 79.0557 | 1.6242 | 5 | 1 |
CC[C@]1(C)CCN(Cc2nc(N)c3cnn(C)c3n2)C1 | 399,464,741 | RAGINVCUNULYJK-CQSZACIVSA-N | 274.372 | 1.568 | 0 | 10 | CDAE | null | CC[C@]1(C)CCN(Cc2nc(N)c3cnn(C)c3n2)C1 | true | CCC1(C)CCC(CC2CC(C)C3CCC(C)C3C2)C1 | c1n[nH]c2nc(CN3CCCC3)ncc12 | 274.372 | 79.0084 | 1.5675 | 6 | 1 |
C=Cc1cccc2c(NCCN)c(C(=O)O)nnc12 | 527,433,038 | MMZIXNYUWYYSCD-UHFFFAOYSA-N | 258.281 | 1.342 | 0 | 10 | CDAE | null | C=Cc1cccc2c(NCCN)c(C(=O)O)nnc12 | true | CCCCC1C(C(C)C)CCC2C(CC)CCCC21 | c1ccc2nnccc2c1 | 258.281 | 74.1324 | 1.3416 | 5 | 3 |
CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CC[C@@]2(CC(=O)O)C1 | 2,142,516,908 | OWMXNZPHFQFMMG-FBKDDSFISA-N | 267.325 | 1.125 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CC[C@@]2(CC(=O)O)C1 | true | CCCC1CC1C(C)C1CC2CCC2(CC(C)C)C1 | O=C(C1CC1)N1CC2CCC2C1 | 267.325 | 67.5108 | 1.1247 | 3 | 1 |
CCOC[C@H](N)C(=O)Nc1ccc(Cl)cc1F | 1,964,300,811 | DZUPGVRDYPJJKE-VIFPVBQESA-N | 260.696 | 1.781 | 0 | 10 | CDAE | null | CCOC[C@H](N)C(=O)Nc1ccc(Cl)cc1F | true | CCCCC(C)C(C)CC1CCC(C)CC1C | c1ccccc1 | 260.696 | 64.5081 | 1.7814 | 3 | 2 |
CC=CC[C@H](CO)N=c1[nH]c(Cl)c(CO)s1 | 1,911,691,699 | YOWFVXNSUDHILC-SSDOTTSWSA-N | 262.762 | 1.45 | 0 | 10 | CDAE | null | CC=CC[C@H](CO)N=c1[nH]c(Cl)c(CO)s1 | true | CCCCC(CC)CC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 262.762 | 65.4703 | 1.4497 | 4 | 3 |
CCN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N1CC[C@@H]2[C@@H](O)C[C@@H]2C1 | 2,224,664,369 | JILIIKSANBMSHT-QGRVMZGNSA-N | 264.413 | 1.466 | 0 | 10 | CDAE | null | CCN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N1CC[C@H]2[C@H](C[C@@H]2O)C1 | false | CCCC1CC2CC1CC2C1CCC2C(C)CC2C1 | C1CC2CC1CC2N1CCC2CCC2C1 | 264.413 | 75.8775 | 1.4657 | 3 | 2 |
Cc1cc(C)cc(Cn2c(=O)c(F)c(O)n(C)c2=O)c1 | 2,280,554,720 | DIGMQSJERFXBQP-UHFFFAOYSA-N | 278.283 | 1.057 | 0 | 10 | CDAE | null | Cc1cc(C)cc(Cn2c(=O)c(F)c(O)n(C)c2=O)c1 | true | CC1CC(C)CC(CC2C(C)C(C)C(C)C(C)C2C)C1 | O=c1cc[nH]c(=O)n1Cc1ccccc1 | 278.283 | 72.5838 | 1.05684 | 5 | 1 |
C[C@@H]1COCC[C@H]1N(C)C(=O)[C@H]1NCCSC1(C)C | 1,879,499,302 | PHYGSKQKCMCNKJ-IJLUTSLNSA-N | 286.441 | 1.353 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@H]1N(C)C(=O)[C@H]1NCCSC1(C)C | true | CC1CCCCC1C(C)C(C)C1CCCCC1(C)C | O=C(NC1CCOCC1)C1CSCCN1 | 286.441 | 79.4857 | 1.3534 | 4 | 1 |
CN[C@@H]1COC[C@@H]1C(=O)N(C)[C@@H]1CCC2(CC2)C1 | 2,078,408,045 | IAUQEZOOEFNQFB-GRYCIOLGSA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | CN[C@@H]1COC[C@@H]1C(=O)N(C)[C@@H]1CCC2(CC2)C1 | true | CCC1CCCC1C(C)C(C)C1CCC2(CC2)C1 | O=C(NC1CCC2(CC2)C1)C1CCOC1 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
CCCn1ccnc1[C@@H](N)[C@@](C)(O)c1nccs1 | 2,030,910,614 | JTGLOMCSYQODHZ-BXKDBHETSA-N | 266.37 | 1.657 | 0 | 10 | CDAE | null | CCCn1ccnc1[C@@H](N)[C@@](C)(O)c1nccs1 | true | CCCC1CCCC1C(C)C(C)(C)C1CCCC1 | c1c[nH]c(CCc2nccs2)n1 | 266.37 | 71.1312 | 1.6571 | 6 | 2 |
COc1cc(C(=O)O)cc(=N[C@@H](CO)CC(C)(C)C)[nH]1 | 2,295,532,329 | VLLIHQVUKHVYHM-SNVBAGLBSA-N | 282.34 | 1.419 | 0 | 10 | CDAE | null | COc1cc(C(=O)O)cc(=N[C@@H](CO)CC(C)(C)C)[nH]1 | true | CCC1CC(CC(CC)CC(C)(C)C)CC(C(C)C)C1 | N=c1cccc[nH]1 | 282.34 | 74.8128 | 1.4193 | 4 | 3 |
COC(=O)[C@]1(Cc2ncc3ccccn23)CCNC1 | 2,352,685,762 | YLURUDGKPZZWEL-AWEZNQCLSA-N | 259.309 | 1.03 | 0 | 10 | CDAE | null | COC(=O)[C@]1(Cc2ncc3ccccn23)CCNC1 | true | CCC(C)C1(CC2CCC3CCCCC32)CCCC1 | c1ccn2c(CC3CCNC3)ncc2c1 | 259.309 | 70.8317 | 1.0295 | 5 | 1 |
CCOC(=O)[C@H](N)C(=O)N(Cc1ccc(C)o1)C(C)C | 224,019,510 | HYGCNCOJJHFLHM-GFCCVEGCSA-N | 282.34 | 1.215 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)C(=O)N(Cc1ccc(C)o1)C(C)C | true | CCCC(C)C(C)C(C)C(CC1CCC(C)C1)C(C)C | c1ccoc1 | 282.34 | 73.7394 | 1.21542 | 5 | 1 |
COC(=O)[C@H]1C[C@@H](OCc2c(C)cccc2C)CN1 | 2,110,859,516 | LSLNMUKIJPKXAC-TZMCWYRMSA-N | 263.337 | 1.724 | 0 | 10 | CDAE | null | COC(=O)[C@H]1C[C@@H](OCc2c(C)cccc2C)CN1 | true | CCC(C)C1CCC(CCC2C(C)CCCC2C)C1 | c1ccc(COC2CCNC2)cc1 | 263.337 | 72.9167 | 1.72354 | 4 | 1 |
C[C@H]1CC(=O)N(C[C@@H](C(N)=S)C(F)(F)F)C1 | 235,372,592 | DTZFMOBWGLQYKX-WDSKDSINSA-N | 254.277 | 1.319 | 0 | 10 | CDAE | null | C[C@H]1CC(=O)N(C[C@@H](C(N)=S)C(F)(F)F)C1 | true | CC1CC(C)C(CC(C(C)C)C(C)(C)C)C1 | O=C1CCCN1 | 254.277 | 56.6914 | 1.3194 | 2 | 1 |
CC[C@H]1CNCCN1C(=O)c1ccc(Cl)nc1 | 704,539,838 | DZWOKCVDNDIAQW-JTQLQIEISA-N | 253.733 | 1.559 | 0 | 10 | CDAE | null | CC[C@H]1CNCCN1C(=O)c1ccc(Cl)nc1 | true | CCC1CCCCC1C(C)C1CCC(C)CC1 | O=C(c1cccnc1)N1CCNCC1 | 253.733 | 67.2322 | 1.559 | 3 | 1 |
CCCCOC(=O)CC[C@H](O)C1(OC)CCOCC1 | 2,095,072,735 | BFVSRUNPHGHJQC-LBPRGKRZSA-N | 274.357 | 1.666 | 0 | 10 | CDAE | null | CCCCOC(=O)CC[C@H](O)C1(OC)CCOCC1 | true | CCCCCC(C)CCC(C)C1(CC)CCCCC1 | C1CCOCC1 | 274.357 | 70.9008 | 1.6664 | 5 | 1 |
CCCCNC1CC(N(C)C(=O)c2cc(CC)nn2C)C1 | 1,734,598,928 | LWTSQNGHNVSSOL-UHFFFAOYSA-N | 292.427 | 1.975 | 0 | 10 | CDAE | null | CCCCNC1CC(N(C)C(=O)c2cc(CC)nn2C)C1 | true | CCCCCC1CC(C(C)C(C)C2CC(CC)CC2C)C1 | O=C(NC1CCC1)c1ccn[nH]1 | 292.427 | 84.4002 | 1.9752 | 4 | 1 |
O=C1CC[C@H](C(F)(F)F)CN1C[C@@H]1C[C@H]2OCC[C@H]2N1 | 2,171,491,107 | DDFUBUGPNXDPTM-UKKRHICBSA-N | 292.301 | 1.307 | 0 | 10 | CDAE | null | O=C1CC[C@H](C(F)(F)F)CN1C[C@@H]1C[C@H]2OCC[C@H]2N1 | true | CC1CCC(C(C)(C)C)CC1CC1CC2CCCC2C1 | O=C1CCCCN1CC1CC2OCCC2N1 | 292.301 | 65.0447 | 1.3067 | 3 | 1 |
C[C@]1(CNC(=O)N2CC3(C[C@@H]3C(=O)O)C2)CC1(F)F | 1,914,768,830 | UZZYXFZTLRGSGL-GMSGAONNSA-N | 274.267 | 1.148 | 0 | 10 | CDAE | null | C[C@]1(CNC(=O)N2CC3(C[C@@H]3C(=O)O)C2)CC1(F)F | true | CC(C)C1CC12CC(C(C)CCC1(C)CC1(C)C)C2 | O=C(NCC1CC1)N1CC2(CC2)C1 | 274.267 | 60.8185 | 1.1478 | 2 | 2 |
CC[C@@H](N)[C@@H](CO)Oc1ccc(OC)c(OC)c1 | 2,061,447,645 | DLFFAFBQGSMOQR-ZWNOBZJWSA-N | 255.314 | 1.181 | 0 | 10 | CDAE | null | CC[C@@H](N)[C@@H](CO)Oc1ccc(OC)c(OC)c1 | true | CCC(C)C(CC)CC1CCC(CC)C(CC)C1 | c1ccccc1 | 255.314 | 69.3142 | 1.1808 | 5 | 2 |
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