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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(O)C1(Cn2nnnc2C2[C@H]3CCC[C@H]23)CCOCC1 | 166,185,493 | MYBKBBSDWDMEEZ-UWVGGRQHSA-N | 292.339 | 1.068 | 0 | 10 | CDAE | null | O=C(O)C1(Cn2nnnc2C2[C@H]3CCC[C@H]23)CCOCC1 | true | CC(C)C1(CC2CCCC2C2C3CCCC32)CCCCC1 | C1CC2C(C1)C2c1nnnn1CC1CCOCC1 | 292.339 | 71.5108 | 1.068 | 6 | 1 |
O=C(N[C@@]12CCC[C@H]1CNC2)C1(c2ccccc2)CC1 | 711,349,372 | XMXLINQPYKEQQC-WMLDXEAASA-N | 270.376 | 1.977 | 0 | 10 | CDAE | null | O=C(N[C@@]12CCC[C@H]1CNC2)C1(c2ccccc2)CC1 | true | CC(CC12CCCC1CCC2)C1(C2CCCCC2)CC1 | O=C(NC12CCCC1CNC2)C1(c2ccccc2)CC1 | 270.376 | 78.4384 | 1.9765 | 2 | 2 |
COCCOC(=O)c1nnn(C[C@@H]2CCC[C@H]2C)c1C | 2,149,784,973 | USSSASJJZXZIHV-PWSUYJOCSA-N | 281.356 | 1.826 | 0 | 10 | CDAE | null | COCCOC(=O)c1nnn(C[C@@H]2CCC[C@H]2C)c1C | true | CCCCCC(C)C1CCC(CC2CCCC2C)C1C | c1cn(CC2CCCC2)nn1 | 281.356 | 73.4225 | 1.82592 | 6 | 0 |
O=C([C@H]1C[C@H]2C=C[C@H]1CC2)N1C[C@H]2C[C@H](O)C[C@H]2C1 | 2,128,643,689 | DIWODEXZGCDQQJ-VMCMIOBHSA-N | 261.365 | 1.818 | 0 | 10 | CDAE | null | O=C([C@H]1C[C@H]2C=C[C@H]1CC2)N1C[C@H]2C[C@H](O)C[C@H]2C1 | true | CC1CC2CC(C(C)C3CC4CCC3CC4)CC2C1 | O=C(C1CC2C=CC1CC2)N1CC2CCCC2C1 | 261.365 | 72.2618 | 1.818 | 2 | 1 |
CC[C@](N)(COC)C(=O)N(C)C[C@H]1C[C@@H]1C1CCC1 | 2,135,321,463 | PYCCIFGNPCINDA-NFAWXSAZSA-N | 268.401 | 1.635 | 0 | 10 | CDAE | null | CC[C@](N)(COC)C(=O)N(C)C[C@H]1C[C@@H]1C1CCC1 | true | CCCC(C)(CC)C(C)C(C)CC1CC1C1CCC1 | C1CC(C2CC2)C1 | 268.401 | 75.6604 | 1.6349 | 3 | 1 |
CC(C)n1cncc1CN(C)C[C@@H]1C[C@H]2COC[C@@H]2N1 | 2,153,857,849 | VSHUNMSQOKTOFU-YDHLFZDLSA-N | 278.4 | 1.273 | 0 | 10 | CDAE | null | CC(C)n1cncc1CN(C)C[C@@H]1C[C@H]2COC[C@@H]2N1 | true | CC(CC1CC2CCCC2C1)CC1CCCC1C(C)C | c1ncc(CNCC2CC3COCC3N2)[nH]1 | 278.4 | 78.5837 | 1.2727 | 5 | 1 |
CC(C)OC[C@H]1CCCN1[C@]1(C(=O)O)COC[C@@H]1C | 2,346,007,370 | ZUYJJZXWAHJGFX-OUCADQQQSA-N | 271.357 | 1.366 | 0 | 10 | CDAE | null | CC(C)OC[C@H]1CCCN1[C@]1(C(=O)O)COC[C@@H]1C | true | CC(C)CCC1CCCC1C1(C(C)C)CCCC1C | C1CCN(C2CCOC2)C1 | 271.357 | 71.1658 | 1.3655 | 4 | 1 |
N[C@H](CC1CS(=O)(=O)C1)c1cccc2ccncc12 | 722,816,643 | YXZXCVDNCKYHDM-CQSZACIVSA-N | 276.361 | 1.669 | 0 | 10 | CDAE | null | N[C@H](CC1CS(=O)(=O)C1)c1cccc2ccncc12 | true | CC(CC1CC(C)(C)C1)C1CCCC2CCCCC21 | O=S1(=O)CC(CCc2cccc3ccncc23)C1 | 276.361 | 75.4322 | 1.6693 | 4 | 1 |
CN[C@H](CCS(C)(=O)=O)CC(C)(C)C(F)F | 1,983,593,541 | VPLPBYQQWVRNLX-MRVPVSSYSA-N | 257.346 | 1.691 | 0 | 10 | CDAE | null | CN[C@H](CCS(C)(=O)=O)CC(C)(C)C(F)F | true | CCC(CCC(C)(C)C)CC(C)(C)C(C)C | 257.346 | 61.5775 | 1.6905 | 3 | 1 | |
C[C@@H]1C(=O)N(S(=O)(=O)c2ccc(N)c(F)c2)C[C@@H]1C | 1,876,532,867 | HTGMDNZVMGBWQS-YUMQZZPRSA-N | 286.328 | 1.211 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)N(S(=O)(=O)c2ccc(N)c(F)c2)C[C@@H]1C | true | CC1CCC(C(C)(C)C2CC(C)C(C)C2C)CC1C | O=C1CCCN1S(=O)(=O)c1ccccc1 | 286.328 | 68.0392 | 1.211 | 4 | 1 |
CCCCNC[C@@H]1CCCN1C(=O)CCN1CCCC1=O | 1,277,997,953 | WRBKQEQHTNKISL-AWEZNQCLSA-N | 295.427 | 1.38 | 0 | 10 | CDAE | null | CCCCNC[C@@H]1CCCN1C(=O)CCN1CCCC1=O | true | CCCCCCC1CCCC1C(C)CCC1CCCC1C | O=C(CCN1CCCC1=O)N1CCCC1 | 295.427 | 82.9437 | 1.3796 | 3 | 1 |
Nc1nc(Nc2ccc(F)cc2)nc(-n2ccnc2)n1 | 127,398,237 | LGANIMABABHIMB-UHFFFAOYSA-N | 271.259 | 1.522 | 0 | 10 | CDAE | null | Nc1nc(Nc2ccc(F)cc2)nc(-n2ccnc2)n1 | true | CC1CCC(CC2CC(C)CC(C3CCCC3)C2)CC1 | c1ccc(Nc2ncnc(-n3ccnc3)n2)cc1 | 271.259 | 71.0441 | 1.5222 | 7 | 2 |
CCNC1CCC(S(=O)(=O)N[C@@H]2CC23CC3)CC1 | 715,634,682 | SHNVHUUOPYKLFQ-HTAVTVPLSA-N | 272.414 | 1.379 | 0 | 10 | CDAE | null | CCNC1CCC(S(=O)(=O)N[C@@H]2CC23CC3)CC1 | true | CCCC1CCC(C(C)(C)CC2CC23CC3)CC1 | O=S(=O)(NC1CC12CC2)C1CCCCC1 | 272.414 | 71.8482 | 1.379 | 3 | 2 |
Cc1ccc(C[C@H](O)[C@@H](N)[C@@H]2CCCO2)c(F)c1 | 2,255,364,601 | XDURQXXBPYIWIV-MELADBBJSA-N | 253.317 | 1.544 | 0 | 10 | CDAE | null | Cc1ccc(C[C@H](O)[C@@H](N)[C@@H]2CCCO2)c(F)c1 | true | CC1CCC(CC(C)C(C)C2CCCC2)C(C)C1 | c1ccc(CCCC2CCCO2)cc1 | 253.317 | 67.7972 | 1.54382 | 3 | 2 |
Cc1cc(CNC(=O)[C@H]2CCC[C@@H](CN)C2)ccn1 | 713,887,444 | LOSXOEFGSOSUAQ-OCCSQVGLSA-N | 261.369 | 1.771 | 0 | 10 | CDAE | null | Cc1cc(CNC(=O)[C@H]2CCC[C@@H](CN)C2)ccn1 | true | CCC1CCCC(C(C)CCC2CCCC(C)C2)C1 | O=C(NCc1ccncc1)C1CCCCC1 | 261.369 | 75.3231 | 1.77132 | 3 | 2 |
COC(=O)CCC[S@@](=N)(=O)CCc1ccns1 | 1,918,039,936 | QJHXYPSBCPPERQ-QGZVFWFLSA-N | 276.383 | 1.686 | 0 | 10 | CDAE | null | COC(=O)CCC[S@@](=N)(=O)CCc1ccns1 | true | CCC(C)CCCC(C)(C)CCC1CCCC1 | c1cnsc1 | 276.383 | 67.6641 | 1.68557 | 6 | 1 |
Cc1nocc1CN1CC[S@@](=O)C[C@H]1c1cnn(C)c1 | 595,453,399 | FVAOJZVBMIHPQS-RNODOKPDSA-N | 294.38 | 1.022 | 0 | 10 | CDAE | null | Cc1nocc1CN1CC[S@@](=O)C[C@H]1c1cnn(C)c1 | true | CC1CCC(C2CC(C)CCC2CC2CCCC2C)C1 | O=S1CCN(Cc2cnoc2)C(c2cn[nH]c2)C1 | 294.38 | 75.4754 | 1.02212 | 6 | 0 |
CC(CO)(CO)CNCC[C@@H]1CCC(F)(F)C1 | 2,012,992,161 | TXCMAKFUDIMDNV-JTQLQIEISA-N | 251.317 | 1.392 | 0 | 10 | CDAE | null | CC(CO)(CO)CNCC[C@@H]1CCC(F)(F)C1 | true | CCC(C)(CC)CCCCC1CCC(C)(C)C1 | C1CCCC1 | 251.317 | 62.0533 | 1.3924 | 3 | 3 |
CN(C[C@H](O)CNCCCOC1CCCCC1)C1CC1 | 2,160,443,812 | WSKDJHWCEYQHNI-OAHLLOKOSA-N | 284.444 | 1.771 | 0 | 10 | CDAE | null | CN(C[C@H](O)CNCCCOC1CCCCC1)C1CC1 | true | CC(CCCCCCC1CCCCC1)CC(C)C1CC1 | C1CCC(OCCCNCCCNC2CC2)CC1 | 284.444 | 81.9705 | 1.7705 | 4 | 2 |
COc1cc(C[C@H](N)c2cnn(C)c2C)sn1 | 400,481,503 | DCHWYYJUOLXLAM-JTQLQIEISA-N | 252.343 | 1.436 | 0 | 10 | CDAE | null | COc1cc(C[C@H](N)c2cnn(C)c2C)sn1 | true | CCC1CCC(CC(C)C2CCC(C)C2C)C1 | c1cc(CCc2cn[nH]c2)sn1 | 252.343 | 67.2434 | 1.43612 | 6 | 1 |
Cn1nc([C@@H](N)Cc2c[nH]ccc2=N)cc1Br | 1,945,330,929 | VUVGGNIPBQJGLM-VIFPVBQESA-N | 296.172 | 1.233 | 0 | 10 | CDAE | null | Cn1nc([C@@H](N)Cc2c[nH]ccc2=N)cc1Br | true | CC1CC(C(C)CC2CCCCC2C)CC1C | N=c1cc[nH]cc1CCc1cc[nH]n1 | 296.172 | 68.1878 | 1.23267 | 4 | 3 |
CCN1CCN(C[C@H](N)c2cn(C)nc2C)CC1(C)C | 2,286,545,631 | XYCBCDVDFXSQMY-AWEZNQCLSA-N | 279.432 | 1.144 | 0 | 10 | CDAE | null | CCN1CCN(C[C@H](N)c2cn(C)nc2C)CC1(C)C | true | CCC1CCC(CC(C)C2CC(C)CC2C)CC1(C)C | c1n[nH]cc1CCN1CCNCC1 | 279.432 | 82.6394 | 1.14442 | 5 | 1 |
NC[C@H]1CCC[C@@H](CN2CCc3ccnc(O)c3C2)C1 | 2,206,105,905 | FSQRBXZVQXEEDZ-QWHCGFSZSA-N | 275.396 | 1.91 | 0 | 10 | CDAE | null | NC[C@H]1CCC[C@@H](CN2CCc3ccnc(O)c3C2)C1 | true | CCC1CCCC(CC2CCC3CCCC(C)C3C2)C1 | c1cc2c(cn1)CN(CC1CCCCC1)CC2 | 275.396 | 79.3852 | 1.9104 | 4 | 2 |
O=C([C@@H]1CCCC(F)(F)C1)[C@H](O)c1csnn1 | 2,000,118,850 | WSRCKPNPWXFWBN-HZGVNTEJSA-N | 262.281 | 1.966 | 0 | 10 | CDAE | null | O=C([C@@H]1CCCC(F)(F)C1)[C@H](O)c1csnn1 | true | CC(C1CCCC1)C(C)C1CCCC(C)(C)C1 | O=C(Cc1csnn1)C1CCCCC1 | 262.281 | 56.7808 | 1.9661 | 5 | 1 |
CCOC(=O)CCc1nc([C@@]2(C)CCCO2)no1 | 260,020,416 | CCJAWLNJCJBIKW-GFCCVEGCSA-N | 254.286 | 1.591 | 0 | 10 | CDAE | null | CCOC(=O)CCc1nc([C@@]2(C)CCCO2)no1 | true | CCCC(C)CCC1CCC(C2(C)CCCC2)C1 | c1nc(C2CCCO2)no1 | 254.286 | 61.79 | 1.5909 | 6 | 0 |
CN(Cc1ccc(F)cc1F)C(=O)c1cc(N)n[nH]1 | 80,637,283 | CBICKUDLDQVPRA-UHFFFAOYSA-N | 266.251 | 1.542 | 0 | 10 | CDAE | null | CN(Cc1ccc(F)cc1F)C(=O)c1cc(N)n[nH]1 | true | CC1CCC(CC(C)C(C)C2CCC(C)C2)C(C)C1 | O=C(NCc1ccccc1)c1ccn[nH]1 | 266.251 | 65.1556 | 1.5423 | 3 | 2 |
O=C(CC[C@H]1CCN1)Nc1cncc(Br)c1 | 1,979,112,147 | SPRYCSYPBDTSPZ-VIFPVBQESA-N | 284.157 | 1.925 | 0 | 10 | CDAE | null | O=C(CC[C@H]1CCN1)Nc1cncc(Br)c1 | true | CC1CCCC(CC(C)CCC2CCC2)C1 | O=C(CCC1CCN1)Nc1cccnc1 | 284.157 | 66.2084 | 1.9247 | 3 | 2 |
CS[C@@H](C)C(=O)NC[C@H]1CCCN1Cc1nc(C)no1 | 1,372,515,241 | UOOAGMLHHRIQQJ-GXSJLCMTSA-N | 298.412 | 1.21 | 0 | 10 | CDAE | null | CS[C@@H](C)C(=O)NC[C@H]1CCCN1Cc1nc(C)no1 | true | CCC(C)C(C)CCC1CCCC1CC1CCC(C)C1 | c1noc(CN2CCCC2)n1 | 298.412 | 78.4537 | 1.21012 | 6 | 1 |
CC[C@@H](NC(=O)Cc1cccc(N)c1)C(C)(C)C(=O)O | 2,188,397,928 | JAQXKPCIIXQPBW-GFCCVEGCSA-N | 278.352 | 1.817 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)Cc1cccc(N)c1)C(C)(C)C(=O)O | true | CCC(CC(C)CC1CCCC(C)C1)C(C)(C)C(C)C | c1ccccc1 | 278.352 | 78.1969 | 1.8169 | 3 | 3 |
CO[C@@]1([C@H](NN)c2ccsc2Cl)CCOC1 | 402,034,884 | JSPXKSHGXISDDB-SCZZXKLOSA-N | 262.762 | 1.711 | 0 | 10 | CDAE | null | CO[C@@]1([C@H](NN)c2ccsc2Cl)CCOC1 | true | CCC(C1CCCC1C)C1(CC)CCCC1 | c1cc(CC2CCOC2)cs1 | 262.762 | 64.5691 | 1.7114 | 5 | 2 |
CCN1CCC[C@H](N(C)[C@@H](C)CNC2CC2)C1=O | 2,039,603,594 | RZGHBEBXOAVOCX-AAEUAGOBSA-N | 253.39 | 1.07 | 0 | 10 | CDAE | null | CCN1CCC[C@H](N(C)[C@@H](C)CNC2CC2)C1=O | true | CCC1CCCC(C(C)C(C)CCC2CC2)C1C | O=C1NCCCC1NCCNC1CC1 | 253.39 | 73.5257 | 1.0696 | 3 | 1 |
CCN[C@@H]1CC[C@H](C)N(CCc2n[nH]c(C)n2)C1 | 2,326,873,397 | YXTDMBRTPFZYGY-CMPLNLGQSA-N | 251.378 | 1.118 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H](C)N(CCc2n[nH]c(C)n2)C1 | true | CCCC1CCC(C)C(CCC2CCC(C)C2)C1 | c1nc(CCN2CCCCC2)n[nH]1 | 251.378 | 72.5574 | 1.11802 | 4 | 2 |
N[C@@H](C(=O)NC[C@]1(F)CC[C@@H](C(=O)O)CC1)C1CCC1 | 2,178,622,640 | RIGUVGJSKYWPPU-GYSYKLTISA-N | 286.347 | 1.213 | 0 | 10 | CDAE | null | N[C@@H](C(=O)NC[C@]1(F)CC[C@@H](C(=O)O)CC1)C1CCC1 | true | CC(C)C1CCC(C)(CCC(C)C(C)C2CCC2)CC1 | O=C(CC1CCC1)NCC1CCCCC1 | 286.347 | 71.7589 | 1.2131 | 3 | 3 |
CC(C)N1CC[C@H](N(C)c2ccc(N)c(N)c2F)C1 | 2,103,809,618 | IGWYFNKCNVRKNR-JTQLQIEISA-N | 266.364 | 1.909 | 0 | 10 | CDAE | null | CC(C)N1CC[C@H](N(C)c2ccc(N)c(N)c2F)C1 | true | CC(C)C1CCC(C(C)C2CCC(C)C(C)C2C)C1 | c1ccc(NC2CCNC2)cc1 | 266.364 | 78.7418 | 1.909 | 4 | 2 |
C[C@H]1C[C@@H](C)C[C@H](c2noc([C@@H](O)CCN)n2)C1 | 2,030,240,583 | DUWRGUOQDDYYND-ZDCRXTMVSA-N | 253.346 | 1.992 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)C[C@@H](c2noc([C@@H](O)CCN)n2)C1 | false | CCCC(C)C1CCC(C2CC(C)CC(C)C2)C1 | c1nc(C2CCCCC2)no1 | 253.346 | 67.8492 | 1.9915 | 5 | 2 |
CO[C@H]1CC[C@H]1CCN(C)C(=O)c1cc(N)ccn1 | 2,130,327,110 | FFLXTAXGAHOHBC-GWCFXTLKSA-N | 263.341 | 1.551 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@H]1CCN(C)C(=O)c1cc(N)ccn1 | true | CCC1CCC1CCC(C)C(C)C1CCCC(C)C1 | O=C(NCCC1CCC1)c1ccccn1 | 263.341 | 73.7479 | 1.5509 | 4 | 1 |
Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2CC[C@@H]3N)c(F)c1 | 2,144,885,526 | WEVUYAKCFHNPHX-WZRBSPASSA-N | 298.383 | 1.634 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2CC[C@@H]3N)c(F)c1 | true | CC1CCC(C(C)(C)C2CC3CC2CCC3C)C(C)C1 | O=S(=O)(c1ccccc1)N1CC2CCCC1C2 | 298.383 | 74.1332 | 1.63442 | 3 | 1 |
CCCN[C@@H](c1ccnn1C1CC1)C1(C)CS(=O)(=O)C1 | 2,153,746,525 | XVGFAUSJXLIESQ-ZDUSSCGKSA-N | 297.424 | 1.693 | 0 | 10 | CDAE | null | CCCN[C@@H](c1ccnn1C1CC1)C1(C)CS(=O)(=O)C1 | true | CCCCC(C1CCCC1C1CC1)C1(C)CC(C)(C)C1 | O=S1(=O)CC(Cc2ccnn2C2CC2)C1 | 297.424 | 78.2935 | 1.6934 | 5 | 1 |
N[C@@H](CCc1ccccc1)C(=O)N1CCn2ccnc2C1 | 132,700,494 | CJAVMMGCUZKYLS-AWEZNQCLSA-N | 284.363 | 1.185 | 0 | 10 | CDAE | null | N[C@@H](CCc1ccccc1)C(=O)N1CCn2ccnc2C1 | true | CC(CCC1CCCCC1)C(C)C1CCC2CCCC2C1 | O=C(CCCc1ccccc1)N1CCn2ccnc2C1 | 284.363 | 80.3824 | 1.1854 | 4 | 1 |
Cc1ccc(CN[C@@]2(C(=O)O)CCCOC2)nc1C | 2,347,153,420 | QLXLAGYLMJUFHV-AWEZNQCLSA-N | 264.325 | 1.422 | 0 | 10 | CDAE | null | Cc1ccc(CN[C@@]2(C(=O)O)CCCOC2)nc1C | true | CC1CCC(CCC2(C(C)C)CCCCC2)CC1C | c1ccc(CNC2CCCOC2)nc1 | 264.325 | 70.9705 | 1.42184 | 4 | 2 |
COCC1(C(=O)N2CC[C@@H](CO)C2(C)C)CCC1 | 2,039,725,773 | BUIKBUROLCCZJQ-NSHDSACASA-N | 255.358 | 1.423 | 0 | 10 | CDAE | null | COCC1(C(=O)N2CC[C@@H](CO)C2(C)C)CCC1 | true | CCCC1(C(C)C2CCC(CC)C2(C)C)CCC1 | O=C(C1CCC1)N1CCCC1 | 255.358 | 69.1448 | 1.4225 | 3 | 1 |
N=c1cc(C(F)(F)F)cc(N2C[C@@H](N)CC(F)(F)C2)[nH]1 | 2,184,242,972 | JMXJWYQBEACPJE-ZETCQYMHSA-N | 296.243 | 1.686 | 0 | 10 | CDAE | null | N=c1cc(C(F)(F)F)cc(N2C[C@@H](N)CC(F)(F)C2)[nH]1 | true | CC1CC(C2CC(C)CC(C)(C)C2)CC(C(C)(C)C)C1 | N=c1cccc(N2CCCCC2)[nH]1 | 296.243 | 61.4018 | 1.68567 | 3 | 3 |
CC(C)c1cc([C@H](O)c2cc3n(n2)CCOC3)n[nH]1 | 2,142,382,920 | GAOMRKUCLRIMFK-ZDUSSCGKSA-N | 262.313 | 1.342 | 0 | 10 | CDAE | null | CC(C)c1cc([C@H](O)c2cc3n(n2)CCOC3)n[nH]1 | true | CC(C)C1CCC(C(C)C2CC3CCCCC3C2)C1 | c1cc(Cc2cc3n(n2)CCOC3)n[nH]1 | 262.313 | 68.6215 | 1.3415 | 5 | 2 |
CC[C@H](CN)CC(=O)N1CCOC[C@H]1CC(F)(F)F | 2,093,979,056 | IBUPXFRSEICNIJ-VHSXEESVSA-N | 282.306 | 1.541 | 0 | 10 | CDAE | null | CC[C@H](CN)CC(=O)N1CCOC[C@H]1CC(F)(F)F | true | CCC(CC)CC(C)C1CCCCC1CC(C)(C)C | C1COCCN1 | 282.306 | 64.4444 | 1.5412 | 3 | 1 |
Cc1ncc(NC(=O)N2CC(CO)C2)c(C2CC2)n1 | 439,415,009 | OEOFCUUWUZPXLQ-UHFFFAOYSA-N | 262.313 | 1.118 | 0 | 10 | CDAE | null | Cc1ncc(NC(=O)N2CC(CO)C2)c(C2CC2)n1 | true | CCC1CC(C(C)CC2CCC(C)CC2C2CC2)C1 | O=C(Nc1cncnc1C1CC1)N1CCC1 | 262.313 | 69.9115 | 1.11842 | 4 | 2 |
Cc1ncncc1C(=O)N1CC[C@H]2CCC[C@@H](C1)N2 | 1,973,700,770 | PVSHSAMARHBLJO-NEPJUHHUSA-N | 260.341 | 1.142 | 0 | 10 | CDAE | null | Cc1ncncc1C(=O)N1CC[C@H]2CCC[C@@H](C1)N2 | true | CC1CCCCC1C(C)C1CCC2CCCC(C2)C1 | O=C(c1cncnc1)N1CCC2CCCC(C1)N2 | 260.341 | 71.8522 | 1.14162 | 4 | 1 |
O=S(=O)(Nc1cn[nH]c1)c1cnccc1C(F)(F)F | 443,137,537 | UXYSRNHXYVVPRN-UHFFFAOYSA-N | 292.242 | 1.624 | 0 | 10 | CDAE | null | O=S(=O)(Nc1cn[nH]c1)c1cnccc1C(F)(F)F | true | CC(C)(C)C1CCCCC1C(C)(C)CC1CCCC1 | O=S(=O)(Nc1cn[nH]c1)c1cccnc1 | 292.242 | 58.6352 | 1.6243 | 4 | 2 |
C[C@@H]1CN(Cc2nnc3n2CCC3)C[C@H]1C(F)(F)F | 2,095,236,858 | QXMCBSIOZJRPAP-RKDXNWHRSA-N | 274.29 | 1.855 | 0 | 10 | CDAE | null | C[C@@H]1CN(Cc2nnc3n2CCC3)C[C@H]1C(F)(F)F | true | CC1CC(CC2CCC3CCCC32)CC1C(C)(C)C | C1CCN(Cc2nnc3n2CCC3)C1 | 274.29 | 62.329 | 1.8545 | 4 | 0 |
CCC[C@@H]1CCCN([C@H]2CS(=O)(=O)C[C@H]2N)CC1 | 251,383,543 | SAPAAELDFUPLPZ-UPJWGTAASA-N | 274.43 | 1.013 | 0 | 10 | CDAE | null | CCC[C@@H]1CCCN([C@H]2CS(=O)(=O)C[C@H]2N)CC1 | true | CCCC1CCCC(C2CC(C)(C)CC2C)CC1 | O=S1(=O)CCC(N2CCCCCC2)C1 | 274.43 | 74.2392 | 1.0129 | 4 | 1 |
NC(=O)c1cccc(O[C@@H]2CCC23CCNCC3)n1 | 2,130,898,318 | OPAADMQNNHFUGO-LLVKDONJSA-N | 261.325 | 1.092 | 0 | 10 | CDAE | null | NC(=O)c1cccc(O[C@@H]2CCC23CCNCC3)n1 | true | CC(C)C1CCCC(CC2CCC23CCCCC3)C1 | c1ccc(OC2CCC23CCNCC3)nc1 | 261.325 | 70.9416 | 1.0915 | 4 | 2 |
CC[C@@H](CO[C@@]1(C(=O)O)CCC(C)(C)NC1)N(C)C | 2,121,347,001 | QZJTXBHMXMEIDQ-FZMZJTMJSA-N | 272.389 | 1.329 | 0 | 10 | CDAE | null | CC[C@@H](CO[C@@]1(C(=O)O)CCC(C)(C)NC1)N(C)C | true | CCC(CCC1(C(C)C)CCC(C)(C)CC1)C(C)C | C1CCNCC1 | 272.389 | 75.4005 | 1.3286 | 4 | 2 |
CN(C)CC[C@@](C)(N[C@@H]1C(F)(F)C12CC2)C(=O)O | 2,326,511,393 | UTSWCNODWGDTJA-WCBMZHEXSA-N | 262.3 | 1.169 | 0 | 10 | CDAE | null | CN(C)CC[C@@](C)(N[C@@H]1C(F)(F)C12CC2)C(=O)O | true | CC(C)CCC(C)(CC1C(C)(C)C12CC2)C(C)C | C1CC12CC2 | 262.3 | 62.7495 | 1.1687 | 3 | 2 |
C[C@H](N)C(C)(C)CN(C)Cc1nnc2n1CCC2 | 2,030,325,930 | BDRRTYJVISUGMJ-JTQLQIEISA-N | 251.378 | 1.03 | 0 | 10 | CDAE | null | C[C@H](N)C(C)(C)CN(C)Cc1nnc2n1CCC2 | true | CC(CC1CCC2CCCC21)CC(C)(C)C(C)C | c1nnc2n1CCC2 | 251.378 | 72.1074 | 1.0295 | 5 | 1 |
COC[C@H](C)[C@H](C)NC[C@@H](C(=O)O)C(F)(F)F | 310,282,008 | PTFXFGPBRGIQDY-FXQIFTODSA-N | 257.252 | 1.51 | 0 | 10 | CDAE | null | COC[C@H](C)[C@H](C)NC[C@@H](C(=O)O)C(F)(F)F | true | CCCC(C)C(C)CCC(C(C)C)C(C)(C)C | 257.252 | 55.6855 | 1.5101 | 3 | 2 | |
CC[C@](CN1CCCCC1(C)C)(NC(C)C)C(N)=O | 2,142,720,694 | DDDUJFFUWIGEHH-OAHLLOKOSA-N | 269.433 | 1.883 | 0 | 10 | CDAE | null | CC[C@](CN1CCCCC1(C)C)(NC(C)C)C(N)=O | true | CCC(CC(C)C)(CC1CCCCC1(C)C)C(C)C | C1CCNCC1 | 269.433 | 79.9911 | 1.883 | 3 | 2 |
O=C(CNC(=O)[C@@H]1CCC[C@H](F)C1)NCC(F)F | 424,829,012 | HAUWEENJJJAXCP-SFYZADRCSA-N | 266.263 | 1.012 | 0 | 10 | CDAE | null | O=C(CNC(=O)[C@@H]1CCC[C@H](F)C1)NCC(F)F | true | CC(C)CCC(C)CCC(C)C1CCCC(C)C1 | C1CCCCC1 | 266.263 | 58.8774 | 1.0122 | 2 | 2 |
CCOC[C@@H](C)NC[C@H](O)COc1ccccc1F | 44,425,787 | IGASOIVJLAWXPT-NEPJUHHUSA-N | 271.332 | 1.58 | 0 | 10 | CDAE | null | CCOC[C@@H](C)NC[C@H](O)COc1ccccc1F | true | CCCCC(C)CCC(C)CCC1CCCCC1C | c1ccccc1 | 271.332 | 71.8595 | 1.58 | 4 | 2 |
CCCN1CCC[C@](O)(C[C@@H](C)CS(C)(=O)=O)C1 | 2,040,808,528 | FHMMFTULYXZABS-OLZOCXBDSA-N | 277.43 | 1.294 | 0 | 10 | CDAE | null | CCCN1CCC[C@](O)(C[C@@H](C)CS(C)(=O)=O)C1 | true | CCCC1CCCC(C)(CC(C)CC(C)(C)C)C1 | C1CCNCC1 | 277.43 | 74.4066 | 1.2941 | 4 | 1 |
CC1=C[C@@H](C)CN(C(=O)NC2COCCOC2)C1 | 644,468,023 | KXERTXLWKYABNT-SNVBAGLBSA-N | 254.33 | 1.009 | 0 | 10 | CDAE | null | CC1=C[C@@H](C)CN(C(=O)NC2COCCOC2)C1 | true | CC1CC(C)CC(C(C)CC2CCCCCC2)C1 | O=C(NC1COCCOC1)N1CC=CCC1 | 254.33 | 68.4517 | 1.0094 | 3 | 1 |
CO[C@H](C(C)C)[C@H](N)c1nc(Br)nn1C | 1,961,866,989 | XVBLXRUBUJPPIH-NKWVEPMBSA-N | 277.166 | 1.248 | 0 | 10 | CDAE | null | CO[C@H](C(C)C)[C@H](N)c1nc(Br)nn1C | true | CCC(C(C)C)C(C)C1CC(C)CC1C | c1nc[nH]n1 | 277.166 | 61.2664 | 1.2484 | 5 | 1 |
O=C(NCC1CC1)c1c[nH]c2c(O)cccc2c1=O | 1,866,412,310 | WIGAVZSIYBIYJM-UHFFFAOYSA-N | 258.277 | 1.374 | 0 | 10 | CDAE | null | O=C(NCC1CC1)c1c[nH]c2c(O)cccc2c1=O | true | CC(CCC1CC1)C1CCC2C(C)CCCC2C1C | O=C(NCC1CC1)c1c[nH]c2ccccc2c1=O | 258.277 | 71.2907 | 1.3735 | 3 | 3 |
C[C@H]1C[C@@H](C)CN(C(=O)c2c[nH]c(=N)s2)[C@H]1C(=O)O | 2,088,707,781 | UQGYZXZZZRIFLS-BKPPORCPSA-N | 283.353 | 1.127 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@H](C(=O)O)N(C(=O)c2c[nH]c(=N)s2)C1 | false | CC1CCC(C(C)C2CC(C)CC(C)C2C(C)C)C1 | N=c1[nH]cc(C(=O)N2CCCCC2)s1 | 283.353 | 69.9297 | 1.12697 | 4 | 3 |
CCn1nccc1[C@@H](NN)c1nc(C2CC2)cs1 | 2,033,273,020 | TZSSRXKAIAPMRU-LLVKDONJSA-N | 263.37 | 1.79 | 0 | 10 | CDAE | null | CCn1nccc1[C@@H](NN)c1nc(C2CC2)cs1 | true | CCC1CCCC1C(CC)C1CCC(C2CC2)C1 | c1cc(Cc2nc(C3CC3)cs2)[nH]n1 | 263.37 | 71.1561 | 1.7896 | 6 | 2 |
NC(=O)[C@@H](Nc1ccccc1F)[C@@H]1CC12CCOCC2 | 2,149,691,248 | FQYREZUYTCVMPJ-GWCFXTLKSA-N | 278.327 | 1.908 | 0 | 10 | CDAE | null | NC(=O)[C@@H](Nc1ccccc1F)[C@@H]1CC12CCOCC2 | true | CC(C)C(CC1CCCCC1C)C1CC12CCCCC2 | c1ccc(NCC2CC23CCOCC3)cc1 | 278.327 | 73.5981 | 1.9082 | 3 | 2 |
C[C@@H]1[C@@H](C(=O)O)CCN1C(=O)c1ccc(CON)cc1 | 2,167,405,189 | BUDFEBWCKYSMEJ-SKDRFNHKSA-N | 278.308 | 1.012 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](C(=O)O)CCN1C(=O)c1ccc(CON)cc1 | true | CCCC1CCC(C(C)C2CCC(C(C)C)C2C)CC1 | O=C(c1ccccc1)N1CCCC1 | 278.308 | 71.6597 | 1.0121 | 4 | 2 |
COc1cnc(CN[C@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C)nc1 | 2,352,414,748 | YBNPNWJOVAGDKT-YGNMPJRFSA-N | 262.357 | 1.104 | 0 | 10 | CDAE | null | COc1cnc(CN[C@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C)nc1 | true | CCC1CCC(CCC2CC3CCC(C3)C2C)CC1 | c1cnc(CNC2CC3CCC(C2)N3)nc1 | 262.357 | 72.9384 | 1.1038 | 5 | 2 |
CC[C@@H]1CC[C@H](C(=O)N2C[C@@H](C)CNC[C@@H]2C)O1 | 2,081,614,909 | PHEXLAWHCOACTB-WUHRBBMRSA-N | 254.374 | 1.4 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@H](C(=O)N2C[C@@H](C)CNC[C@@H]2C)O1 | true | CCC1CCC(C(C)C2CC(C)CCCC2C)C1 | O=C(C1CCCO1)N1CCCNCC1 | 254.374 | 71.3947 | 1.4004 | 3 | 1 |
C[C@@H](C(=O)N(C)CCCNC(=O)C1CC1)c1ccco1 | 1,576,658,620 | WFCHNDYPWXHFST-LLVKDONJSA-N | 278.352 | 1.758 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N(C)CCCNC(=O)C1CC1)c1ccco1 | true | CC(CCCCC(C)C(C)C(C)C1CCCC1)C1CC1 | O=C(Cc1ccco1)NCCCNC(=O)C1CC1 | 278.352 | 75.1107 | 1.7578 | 3 | 1 |
CCc1cc(C(=O)N2CC[C@H]3CCNC[C@@H]3C2)n(C)n1 | 1,967,051,892 | LZCMKFYQFODGSL-VXGBXAGGSA-N | 276.384 | 1.054 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N2CC[C@H]3CCNC[C@@H]3C2)n(C)n1 | true | CCC1CC(C)C(C(C)C2CCC3CCCCC3C2)C1 | O=C(c1ccn[nH]1)N1CCC2CCNCC2C1 | 276.384 | 77.5732 | 1.0541 | 4 | 1 |
COC(=O)C1(N)CC(C)(CN2CCOC[C@@H]2C(C)C)C1 | 2,289,847,668 | KVJADMWZFRKOJH-LRVUVFPRSA-N | 284.4 | 1.014 | 0 | 10 | CDAE | null | COC(=O)C1(N)CC(C)(CN2CCOC[C@@H]2C(C)C)C1 | true | CCC(C)C1(C)CC(C)(CC2CCCCC2C(C)C)C1 | C1CC(CN2CCOCC2)C1 | 284.4 | 77.2934 | 1.0138 | 5 | 1 |
C[C@@H]1CNC[C@@]1(C(=O)O)N(C)C[C@@H]1CCC2(CC2)C1 | 2,346,715,759 | SXIJLROYELGBKW-LALPHHSUSA-N | 266.385 | 1.561 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@]1(C(=O)O)N(C)C[C@@H]1CCC2(CC2)C1 | true | CC(C)C1(C(C)CC2CCC3(CC3)C2)CCCC1C | C1CC(NCC2CCC3(CC3)C2)CN1 | 266.385 | 74.0385 | 1.5612 | 3 | 2 |
CN1CCN(C[C@@H](O)CNCC(C)(C)C2CCCC2)CC1 | 575,981,357 | JFQWCTXDTNHPFV-INIZCTEOSA-N | 297.487 | 1.401 | 0 | 10 | CDAE | null | CN1CCN(C[C@@H](O)CNCC(C)(C)C2CCCC2)CC1 | true | CC1CCC(CC(C)CCCC(C)(C)C2CCCC2)CC1 | C1CCC(CCNCCCN2CCNCC2)C1 | 297.487 | 88.5525 | 1.4007 | 4 | 2 |
CC1(C)C[C@H](C[C@@H](N)[C@@H]2COCCO2)C(C)(C)O1 | 711,362,186 | YSYMMOCBIMWJNG-TUAOUCFPSA-N | 257.374 | 1.713 | 0 | 10 | CDAE | null | CC1(C)C[C@H](C[C@@H](N)[C@@H]2COCCO2)C(C)(C)O1 | true | CC(CC1CC(C)(C)CC1(C)C)C1CCCCC1 | C1CC(CCC2COCCO2)CO1 | 257.374 | 70.5014 | 1.7129 | 4 | 1 |
NC[C@@H]1CCC[C@@H](CNC[C@@H]2O[C@H]3CC[C@H]2C3)C1 | 2,327,547,796 | RNWPZODHPJEYBD-MRLBHPIUSA-N | 252.402 | 1.909 | 0 | 10 | CDAE | null | NC[C@@H]1CCC[C@@H](CNC[C@@H]2O[C@H]3CC[C@H]2C3)C1 | true | CCC1CCCC(CCCC2CC3CCC2C3)C1 | C1CCC(CNCC2OC3CCC2C3)CC1 | 252.402 | 73.3741 | 1.9086 | 3 | 2 |
CCN[C@H](CCCOC(F)(F)F)[C@H](O)[C@@H](C)OC | 2,031,143,083 | CCUVVXXIYBQBJM-OPRDCNLKSA-N | 273.295 | 1.677 | 0 | 10 | CDAE | null | CCN[C@H](CCCOC(F)(F)F)[C@H](O)[C@@H](C)OC | true | CCCC(CCCCC(C)(C)C)C(C)C(C)CC | 273.295 | 61.1835 | 1.6769 | 4 | 2 | |
O=S(=O)(NC[C@@]1(CO)CC12CCC2)c1cccc(O)c1 | 1,965,837,717 | UABOOQGFHKFOTK-CQSZACIVSA-N | 297.376 | 1.223 | 0 | 10 | CDAE | null | O=S(=O)(NC[C@@]1(CO)CC12CCC2)c1cccc(O)c1 | true | CCC1(CCC(C)(C)C2CCCC(C)C2)CC12CCC2 | O=S(=O)(NCC1CC12CCC2)c1ccccc1 | 297.376 | 73.7151 | 1.2232 | 4 | 3 |
C[C@H]1C[C@](C[C@@H]2CC[C@@H](CO)CO2)(C(=O)O)C[C@@H](C)O1 | 2,159,026,438 | WYDBJHUYRWITJO-KBRXKUPHSA-N | 286.368 | 1.822 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](C[C@@H]2CC[C@@H](CO)CO2)(C(=O)O)C[C@H](C)O1 | false | CCC1CCC(CC2(C(C)C)CC(C)CC(C)C2)CC1 | C1CCC(CC2CCOCC2)OC1 | 286.368 | 73.4786 | 1.8224 | 4 | 2 |
CCOc1ncc([C@@H](O)[C@H]2CNCC2(F)F)s1 | 2,217,047,190 | BWCJEGYPMSIYPE-SVRRBLITSA-N | 264.297 | 1.43 | 0 | 10 | CDAE | null | CCOc1ncc([C@@H](O)[C@H]2CNCC2(F)F)s1 | true | CCCC1CCC(C(C)C2CCCC2(C)C)C1 | c1ncc(CC2CCNC2)s1 | 264.297 | 59.5495 | 1.4299 | 5 | 2 |
C[C@@H]1CN(C(=O)NCC[C@H]2CC(C)(C)CO2)CCC1=O | 924,045,172 | CKZGJOURTCXYHB-NEPJUHHUSA-N | 282.384 | 1.812 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)NCC[C@H]2CC(C)(C)CO2)CCC1=O | true | CC1CCC(C(C)CCCC2CCC(C)(C)C2)CC1C | O=C1CCN(C(=O)NCCC2CCCO2)CC1 | 282.384 | 76.5147 | 1.8121 | 3 | 1 |
N[C@H](C1=CCS(=O)(=O)CC1)[C@H]1C(F)(F)C12CCC2 | 2,217,629,545 | KWTHXZJWMFPIHF-NXEZZACHSA-N | 277.336 | 1.494 | 0 | 10 | CDAE | null | N[C@H](C1=CCS(=O)(=O)CC1)[C@H]1C(F)(F)C12CCC2 | true | CC(C1CCC(C)(C)CC1)C1C(C)(C)C12CCC2 | O=S1(=O)CC=C(CC2CC23CCC3)CC1 | 277.336 | 64.0502 | 1.494 | 3 | 1 |
CO[C@]1(C)CCCN(C(=O)N2C[C@H](C)N[C@@H](C)C2)CC1 | 2,162,211,653 | JGLYWQRKOKTYQU-KCQAQPDRSA-N | 283.416 | 1.68 | 0 | 10 | CDAE | null | CO[C@]1(C)CCCN(C(=O)N2C[C@H](C)N[C@@H](C)C2)CC1 | true | CCC1(C)CCCC(C(C)C2CC(C)CC(C)C2)CC1 | O=C(N1CCCCCC1)N1CCNCC1 | 283.416 | 79.8667 | 1.6796 | 3 | 1 |
C[C@H]1CN(C(=O)CN2CC(C)(C)C2)CC2(CCCC2)O1 | 655,159,791 | CQMUADRZRSTKTA-ZDUSSCGKSA-N | 280.412 | 1.888 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)CN2CC(C)(C)C2)CC2(CCCC2)O1 | true | CC1CC(C(C)CC2CC(C)(C)C2)CC2(CCCC2)C1 | O=C(CN1CCC1)N1CCOC2(CCCC2)C1 | 280.412 | 78.547 | 1.8883 | 3 | 0 |
CC[C@H]1NC[C@@]1(O)c1ccc(OC)c(C)c1OC | 2,263,568,753 | HSTXJRQDJKVYKK-TZMCWYRMSA-N | 251.326 | 1.582 | 0 | 10 | CDAE | null | CC[C@H]1NC[C@@]1(O)c1ccc(OC)c(C)c1OC | true | CCC1CCC(C2(C)CCC2CC)C(CC)C1C | c1ccc(C2CNC2)cc1 | 251.326 | 70.2615 | 1.58162 | 4 | 2 |
COC[C@H](C)C[C@H](OCC(=O)O)[C@H](CN)C(C)C | 2,262,297,667 | SNSCZPUJOJDNNT-UTUOFQBUSA-N | 261.362 | 1.36 | 0 | 10 | CDAE | null | COC[C@H](C)C[C@H](OCC(=O)O)[C@H](CN)C(C)C | true | CCCC(C)CC(CCC(C)C)C(CC)C(C)C | 261.362 | 70.4152 | 1.3597 | 4 | 2 | |
N[C@@H]1CCOC[C@@H]1CC(=O)NCC[C@@H]1C[C@H]1C1CC1 | 2,088,971,257 | STNPUPTYRPJXDJ-ZOBORPQBSA-N | 266.385 | 1.293 | 0 | 10 | CDAE | null | N[C@@H]1CCOC[C@@H]1CC(=O)NCC[C@@H]1C[C@H]1C1CC1 | true | CC(CCCC1CC1C1CC1)CC1CCCCC1C | O=C(CC1CCCOC1)NCCC1CC1C1CC1 | 266.385 | 73.4661 | 1.2927 | 3 | 2 |
CC[C@@H]1CCO[C@@H]1C(=O)N(CCN(C)CCF)C(C)C | 1,382,497,185 | CZSFVCQTAXRXRY-KGLIPLIRSA-N | 288.407 | 1.94 | 0 | 10 | CDAE | null | CC[C@@H]1CCO[C@@H]1C(=O)N(CCN(C)CCF)C(C)C | true | CCCC(C)CCC(C(C)C)C(C)C1CCCC1CC | C1CCOC1 | 288.407 | 78.459 | 1.9398 | 3 | 0 |
CCc1cnn(C)c1CN1C[C@H](C)C[C@@H](C)[C@@H]1C(=O)O | 2,201,097,912 | IKTSSMRFEGEECV-JTNHKYCSSA-N | 279.384 | 1.914 | 0 | 10 | CDAE | null | CCc1cnn(C)c1CN1C[C@H](C)C[C@@H](C)[C@@H]1C(=O)O | true | CCC1CCC(C)C1CC1CC(C)CC(C)C1C(C)C | c1cc(CN2CCCCC2)[nH]n1 | 279.384 | 77.3648 | 1.9136 | 4 | 1 |
C[C@H]1[C@H](C)[C@H](N)CCN1S(=O)(=O)c1ccsc1 | 2,304,226,116 | AXRXVAJMGDWXHJ-ATZCPNFKSA-N | 274.411 | 1.494 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](N)CCN(S(=O)(=O)c2ccsc2)[C@H]1C | false | CC1CCC(C(C)(C)C2CCCC2)C(C)C1C | O=S(=O)(c1ccsc1)N1CCCCC1 | 274.411 | 69.4292 | 1.4944 | 4 | 1 |
O=C(Cn1cnnn1)N1CCC[C@](F)(c2ccccc2)C1 | 871,374,725 | NTOZMZMADQZEIX-CQSZACIVSA-N | 289.314 | 1.161 | 0 | 10 | CDAE | null | O=C(Cn1cnnn1)N1CCC[C@](F)(c2ccccc2)C1 | true | CC(CC1CCCC1)C1CCCC(C)(C2CCCCC2)C1 | O=C(Cn1cnnn1)N1CCCC(c2ccccc2)C1 | 289.314 | 72.859 | 1.1605 | 5 | 0 |
CNC[C@@]1(CN(C)[C@@H]2CCCN(C)C2)CCCOC1 | 111,328,894 | RZWUPSFZNDRSEN-HUUCEWRRSA-N | 269.433 | 1.029 | 0 | 10 | CDAE | null | CNC[C@@]1(CN(C)[C@@H]2CCCN(C)C2)CCCOC1 | true | CCCC1(CC(C)C2CCCC(C)C2)CCCCC1 | C1COCC(CNC2CCCNC2)C1 | 269.433 | 79.5617 | 1.0286 | 4 | 1 |
C[C@@H]1SCCC[C@H]1N(C)CCCn1cncn1 | 2,020,593,470 | GVLLPUGGLSDXQR-NWDGAFQWSA-N | 254.403 | 1.884 | 0 | 10 | CDAE | null | C[C@@H]1SCCC[C@H]1N(C)CCCn1cncn1 | true | CC1CCCCC1C(C)CCCC1CCCC1 | c1ncn(CCCNC2CCCSC2)n1 | 254.403 | 72.211 | 1.8841 | 5 | 0 |
O[C@H]1CCCOC12CN(c1ccc(C(F)(F)F)nc1)C2 | 2,159,656,437 | IIHSTDROQFOKPT-NSHDSACASA-N | 288.269 | 1.831 | 0 | 10 | CDAE | null | O[C@H]1CCCOC12CN(c1ccc(C(F)(F)F)nc1)C2 | true | CC1CCCCC12CC(C1CCC(C(C)(C)C)CC1)C2 | c1cncc(N2CC3(CCCCO3)C2)c1 | 288.269 | 65.3758 | 1.8305 | 4 | 1 |
O=C(NCCc1cnc(C2CC2)nc1)N1CC[C@H]2C[C@@H]2C1 | 660,951,404 | UDOOBSXDCSRAEK-UONOGXRCSA-N | 286.379 | 1.948 | 0 | 10 | CDAE | null | O=C(NCCc1cnc(C2CC2)nc1)N1CC[C@H]2C[C@@H]2C1 | true | CC(CCCC1CCC(C2CC2)CC1)C1CCC2CC2C1 | O=C(NCCc1cnc(C2CC2)nc1)N1CCC2CC2C1 | 286.379 | 78.8967 | 1.9479 | 3 | 1 |
CCCc1nc(=N)[nH]c(=N[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C)[nH]1 | 2,088,211,628 | VYKYJRKWVPSJGG-VPOLOUISSA-N | 261.373 | 1.505 | 0 | 10 | CDAE | null | CCCc1nc(=N)[nH]c(=N[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C)[nH]1 | true | CCCC1CC(C)CC(CC2CC3CC3CC2C)C1 | N=c1nc[nH]c(=NC2CCC3CC3C2)[nH]1 | 261.373 | 72.1341 | 1.50507 | 3 | 3 |
CC[C@H](C)NC[C@@H]1CC[C@H](CN2CCOCC23CC3)O1 | 2,239,040,127 | ZBXKWHIIHALTPX-SOUVJXGZSA-N | 282.428 | 1.787 | 0 | 10 | CDAE | null | CC[C@H](C)NC[C@@H]1CC[C@H](CN2CCOCC23CC3)O1 | true | CCC(C)CCC1CCC(CC2CCCCC23CC3)C1 | C1COC(CN2CCOCC23CC3)C1 | 282.428 | 80.0077 | 1.7869 | 4 | 1 |
C[C@H]1C[C@@]1(NC(=O)NCCC[C@@H]1C[C@H]1C)C(=O)O | 2,310,427,678 | NEHGDIYRUKZTKE-COMAGPEQSA-N | 254.33 | 1.585 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCNC(=O)N[C@@]1(C(=O)O)C[C@@H]1C | false | CC(CCCCC1CC1C)CC1(C(C)C)CC1C | O=C(NCCCC1CC1)NC1CC1 | 254.33 | 67.1872 | 1.585 | 2 | 3 |
CCNC(=O)CN(CC)c1nc2c(F)cccc2n1C | 350,243,979 | GVEWOWDKEHCHFN-UHFFFAOYSA-N | 278.331 | 1.675 | 0 | 10 | CDAE | null | CCNC(=O)CN(CC)c1nc2c(F)cccc2n1C | true | CCCC(C)CC(CC)C1CC2C(C)CCCC2C1C | c1ccc2[nH]cnc2c1 | 278.331 | 77.2427 | 1.6748 | 4 | 1 |
FC1(F)C[C@@H]1OCCO[C@@H]1CNC2(CCOCC2)C1 | 2,099,051,751 | ZOLFGCUMKGSMKN-QWRGUYRKSA-N | 277.311 | 1.338 | 0 | 10 | CDAE | null | FC1(F)C[C@@H]1OCCO[C@@H]1CNC2(CCOCC2)C1 | true | CC1(C)CC1CCCCC1CCC2(CCCCC2)C1 | C1CC2(CCO1)CC(OCCOC1CC1)CN2 | 277.311 | 64.4477 | 1.3383 | 4 | 1 |
CO[C@H]1CC[C@@H](N(C)C(=O)[C@H]2CC[C@@H]2C(=O)O)CC1 | 2,103,877,870 | QBWIBANRNALWJH-USZNOCQGSA-N | 269.341 | 1.513 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@H](N(C)C(=O)[C@H]2CC[C@@H]2C(=O)O)CC1 | true | CCC1CCC(C(C)C(C)C2CCC2C(C)C)CC1 | O=C(NC1CCCCC1)C1CCC1 | 269.341 | 69.6728 | 1.5132 | 3 | 1 |
CCc1nnc(CN2CCN(C)[C@@H]3CC[C@H]32)s1 | 2,002,902,772 | HCPAQPCSFAIVGY-NXEZZACHSA-N | 252.387 | 1.379 | 0 | 10 | CDAE | null | CCc1nnc(CN2CCN(C)[C@@H]3CC[C@H]32)s1 | true | CCC1CCC(CC2CCC(C)C3CCC23)C1 | c1nnc(CN2CCNC3CCC32)s1 | 252.387 | 69.137 | 1.3789 | 5 | 0 |
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