smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)=CCC[C@H](C)N[C@@]12CC[C@@H](C1)[C@H](O)[C@@H]2O | 2,070,397,500 | IAIKVKNBIMVOOI-YTFOTSKYSA-N | 253.386 | 1.985 | 0 | 10 | CDAE | null | CC(C)=CCC[C@H](C)N[C@@]12CC[C@@H](C1)[C@H](O)[C@@H]2O | true | CC(C)CCCC(C)CC12CCC(C1)C(C)C2C | C1CC2CCC1C2 | 253.386 | 73.3483 | 1.9852 | 3 | 3 |
COCC(COC)C[C@H](N)[C@@]1(O)CCC[C@@H]2C[C@@H]21 | 2,311,398,782 | PCAFTYJMUPTXBW-ZOBORPQBSA-N | 257.374 | 1.164 | 0 | 10 | CDAE | null | COCC(COC)C[C@H](N)[C@@]1(O)CCC[C@@H]2C[C@@H]21 | true | CCCC(CCC)CC(C)C1(C)CCCC2CC21 | C1CCC2CC2C1 | 257.374 | 70.2322 | 1.1639 | 4 | 2 |
COc1cncc(C(=O)N(CCN(C)C(C)C)C(C)C)n1 | 1,403,937,993 | VWFVIYNOTQGYLV-UHFFFAOYSA-N | 294.399 | 1.676 | 0 | 10 | CDAE | null | COc1cncc(C(=O)N(CCN(C)C(C)C)C(C)C)n1 | true | CCC1CCCC(C(C)C(CCC(C)C(C)C)C(C)C)C1 | c1cnccn1 | 294.399 | 82.5225 | 1.676 | 5 | 0 |
C[C@@H](O)[C@H](O)CNCc1nc2ccccc2s1 | 717,293,580 | LLHJPXULXFEUKN-PSASIEDQSA-N | 252.339 | 1.128 | 0 | 10 | CDAE | null | C[C@@H](O)[C@H](O)CNCc1nc2ccccc2s1 | true | CC(C)C(C)CCCC1CC2CCCCC2C1 | c1ccc2scnc2c1 | 252.339 | 69.0143 | 1.1276 | 5 | 3 |
CO[C@H](CN1C(=O)CC2(CCCC2)C1=O)[C@H]1CCOC1 | 657,235,526 | MQUKJLNYKPASGP-NWDGAFQWSA-N | 281.352 | 1.357 | 0 | 10 | CDAE | null | CO[C@H](CN1C(=O)CC2(CCCC2)C1=O)[C@H]1CCOC1 | true | CCC(CC1C(C)CC2(CCCC2)C1C)C1CCCC1 | O=C1CC2(CCCC2)C(=O)N1CCC1CCOC1 | 281.352 | 71.961 | 1.3572 | 4 | 0 |
CC[C@H](C)CN[C@H](C)CN(C)C(=O)c1cncnc1 | 1,725,485,164 | SDFHZUHOZXVGNQ-NWDGAFQWSA-N | 264.373 | 1.573 | 0 | 10 | CDAE | null | CC[C@H](C)CN[C@H](C)CN(C)C(=O)c1cncnc1 | true | CCC(C)CCC(C)CC(C)C(C)C1CCCCC1 | c1cncnc1 | 264.373 | 75.9122 | 1.5728 | 4 | 1 |
CCC[C@H]1C[C@H](N(C)c2ccc(N)cc2C(N)=O)CO1 | 2,185,713,759 | RZKYYDXPAJZVMD-RYUDHWBXSA-N | 277.368 | 1.762 | 0 | 10 | CDAE | null | CCC[C@H]1C[C@H](N(C)c2ccc(N)cc2C(N)=O)CO1 | true | CCCC1CCC(C(C)C2CCC(C)CC2C(C)C)C1 | c1ccc(NC2CCOC2)cc1 | 277.368 | 80.8283 | 1.7615 | 4 | 2 |
Cc1nc(NN)c(C)c(N(C)C[C@@]23CCOC[C@@H]2C3)n1 | 2,194,481,392 | QDJHOYKVOCEIGV-FZMZJTMJSA-N | 277.372 | 1.242 | 0 | 10 | CDAE | null | Cc1nc(NN)c(C)c(N(C)C[C@@]23CCOC[C@@H]2C3)n1 | true | CCC1CC(C)CC(C(C)CC23CCCCC2C3)C1C | c1cc(NCC23CCOCC2C3)ncn1 | 277.372 | 78.5621 | 1.24184 | 6 | 2 |
COCCSCC(=O)N1CC[C@](CCF)(C(=O)O)C1 | 2,137,555,860 | DDDDUEIMPIZXDD-LBPRGKRZSA-N | 293.36 | 1.029 | 0 | 10 | CDAE | null | COCCSCC(=O)N1CC[C@](CCF)(C(=O)O)C1 | true | CCCCCCC(C)C1CCC(CCC)(C(C)C)C1 | C1CCNC1 | 293.36 | 71.0588 | 1.0289 | 4 | 1 |
COc1cccc(C)c1NC(=O)N[C@H](C(=O)O)[C@H](C)F | 2,235,789,088 | NYPGRZDOJVMLOP-KWQFWETISA-N | 284.287 | 1.936 | 0 | 10 | CDAE | null | COc1cccc(C)c1NC(=O)N[C@H](C(=O)O)[C@H](C)F | true | CCC1CCCC(C)C1CC(C)CC(C(C)C)C(C)C | c1ccccc1 | 284.287 | 71.8792 | 1.93632 | 3 | 3 |
CCN(CC)CCCCNC(=O)c1c(C)nnn1CC | 448,975,865 | QYVGWRQWIRBELW-UHFFFAOYSA-N | 281.404 | 1.458 | 0 | 10 | CDAE | null | CCN(CC)CCCCNC(=O)c1c(C)nnn1CC | true | CCC(CC)CCCCCC(C)C1C(C)CCC1CC | c1c[nH]nn1 | 281.404 | 79.7882 | 1.45822 | 5 | 1 |
C[C@H](C(=O)N[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2O)[C@@H]1CCC[C@H](N)C1 | 2,355,731,055 | VBEVYUWGLNMGIW-KIBMCXTASA-N | 280.412 | 1.416 | 0 | 10 | CDAE | null | C[C@H](C(=O)N[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2O)[C@@H]1CCC[C@H](N)C1 | true | CC1CCCC(C(C)C(C)CC2CC3CC2CC3C)C1 | O=C(CC1CCCCC1)NC1CC2CCC1C2 | 280.412 | 77.8659 | 1.4156 | 3 | 3 |
CNC[C@H](NS(=O)(=O)C1CCCCC1)C(C)C | 398,017,188 | XMCBNGYQXNCQBE-LBPRGKRZSA-N | 262.419 | 1.483 | 0 | 10 | CDAE | null | CNC[C@H](NS(=O)(=O)C1CCCCC1)C(C)C | true | CCCC(CC(C)(C)C1CCCCC1)C(C)C | C1CCCCC1 | 262.419 | 71.4812 | 1.4825 | 3 | 2 |
CCOC(=O)CCN(C)C(=O)Cc1ccc(C)nc1Cl | 806,611,364 | RZDLGXYPVLADPS-UHFFFAOYSA-N | 298.77 | 1.998 | 0 | 10 | CDAE | null | CCOC(=O)CCN(C)C(=O)Cc1ccc(C)nc1Cl | true | CCCC(C)CCC(C)C(C)CC1CCC(C)CC1C | c1ccncc1 | 298.77 | 76.575 | 1.99752 | 4 | 0 |
C[C@H]1CC(=O)N(CC(=O)c2ccc3c(c2)CCC3)C1=O | 106,445,146 | KNNHDYRZBRMNIR-JTQLQIEISA-N | 271.316 | 1.753 | 0 | 10 | CDAE | null | C[C@H]1CC(=O)N(CC(=O)c2ccc3c(c2)CCC3)C1=O | true | CC(CC1C(C)CC(C)C1C)C1CCC2CCCC2C1 | O=C(CN1C(=O)CCC1=O)c1ccc2c(c1)CCC2 | 271.316 | 73.2985 | 1.753 | 3 | 0 |
O=C(NC[C@]1(F)CC[C@@H](C(=O)O)C1)NC1(C2CC2)CC1 | 2,168,712,624 | SNYRMYFUMKZODS-RNCFNFMXSA-N | 284.331 | 1.821 | 0 | 10 | CDAE | null | O=C(NC[C@]1(F)CC[C@@H](C(=O)O)C1)NC1(C2CC2)CC1 | true | CC(CCC1(C)CCC(C(C)C)C1)CC1(C2CC2)CC1 | O=C(NCC1CCCC1)NC1(C2CC2)CC1 | 284.331 | 70.0392 | 1.8212 | 2 | 3 |
C[C@H](N[C@@]1(C(=O)O)C[C@H]2CN[C@@H](C2)C1)c1ccco1 | 2,345,310,890 | FCJDOMLSIRCYGC-RMIALFOJSA-N | 264.325 | 1.526 | 0 | 10 | CDAE | null | C[C@H](N[C@@]1(C(=O)O)C[C@H]2CN[C@@H](C2)C1)c1ccco1 | true | CC(CC1(C(C)C)CC2CCC(C2)C1)C1CCCC1 | c1coc(CNC2CC3CNC(C3)C2)c1 | 264.325 | 69.7572 | 1.5255 | 4 | 3 |
CC(C)N1CCC[C@](O)(C(=O)CCCOCC2CC2)C1 | 2,184,733,238 | ZVKPACORSKJENI-MRXNPFEDSA-N | 283.412 | 1.998 | 0 | 10 | CDAE | null | CC(C)N1CCC[C@](O)(C(=O)CCCOCC2CC2)C1 | true | CC(C)C1CCCC(C)(C(C)CCCCCC2CC2)C1 | O=C(CCCOCC1CC1)C1CCCNC1 | 283.412 | 78.6768 | 1.9976 | 4 | 1 |
CO[C@H](C(=O)NS(=O)(=O)C1(C)CC1)C1CCCCC1 | 851,023,209 | YUIXLKKLHOYZOB-NSHDSACASA-N | 289.397 | 1.58 | 0 | 10 | CDAE | null | CO[C@H](C(=O)NS(=O)(=O)C1(C)CC1)C1CCCCC1 | true | CCC(C(C)CC(C)(C)C1(C)CC1)C1CCCCC1 | O=C(CC1CCCCC1)NS(=O)(=O)C1CC1 | 289.397 | 72.0735 | 1.5802 | 4 | 1 |
COc1ccc([C@@H](N)[C@]2(O)CCCN(C)C2)cc1OC | 2,147,514,576 | FZYFTTHGJKQRJX-CABCVRRESA-N | 280.368 | 1.16 | 0 | 10 | CDAE | null | COc1ccc([C@@H](N)[C@]2(O)CCCN(C)C2)cc1OC | true | CCC1CCC(C(C)C2(C)CCCC(C)C2)CC1CC | c1ccc(CC2CCCNC2)cc1 | 280.368 | 78.1552 | 1.1603 | 5 | 2 |
CCN=c1ccnc(CN2CCC[C@H](N3CCC3)C2)[nH]1 | 2,157,906,549 | MXTPGPRBHAJEHM-ZDUSSCGKSA-N | 275.4 | 1 | 0 | 10 | CDAE | null | CCN=c1ccnc(CN2CCC[C@H](N3CCC3)C2)[nH]1 | true | CCCC1CCCC(CC2CCCC(C3CCC3)C2)C1 | N=c1ccnc(CN2CCCC(N3CCC3)C2)[nH]1 | 275.4 | 79.1807 | 1.0004 | 4 | 1 |
O=C1[C@@H](N2C(=O)NC3(CCC3)C2=O)CCN1c1ccccc1 | 278,003,330 | UGMNYNFKDBZUNL-LBPRGKRZSA-N | 299.33 | 1.266 | 0 | 10 | CDAE | null | O=C1[C@@H](N2C(=O)NC3(CCC3)C2=O)CCN1c1ccccc1 | true | CC1CC2(CCC2)C(C)C1C1CCC(C2CCCCC2)C1C | O=C1C(N2C(=O)NC3(CCC3)C2=O)CCN1c1ccccc1 | 299.33 | 79.1597 | 1.2664 | 3 | 1 |
CC(C)(C)OC(=O)CN1CCO[C@](C)(C2CC2)C1 | 595,619,065 | ZKSRRKBURCIAMD-AWEZNQCLSA-N | 255.358 | 1.829 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)CN1CCO[C@](C)(C2CC2)C1 | true | CC(CC1CCCC(C)(C2CC2)C1)CC(C)(C)C | C1COC(C2CC2)CN1 | 255.358 | 69.366 | 1.829 | 4 | 0 |
C[C@@H]1CCOC[C@]1(OCCN)c1c(F)cncc1F | 2,276,679,318 | SMFWUHXUYPNWRM-NOZJJQNGSA-N | 272.295 | 1.587 | 0 | 10 | CDAE | null | C[C@@H]1CCOC[C@]1(OCCN)c1c(F)cncc1F | true | CCCCC1(C2C(C)CCCC2C)CCCCC1C | c1cc(C2CCCOC2)ccn1 | 272.295 | 65.4374 | 1.5868 | 4 | 1 |
COCCC[C@]1(N)COCCN(C(=O)OC(C)(C)C)C1 | 1,933,757,968 | JYFNKBAYJPLHEU-CQSZACIVSA-N | 288.388 | 1.378 | 0 | 10 | CDAE | null | COCCC[C@]1(N)COCCN(C(=O)OC(C)(C)C)C1 | true | CCCCCC1(C)CCCCC(C(C)CC(C)(C)C)C1 | C1CNCCOC1 | 288.388 | 76.6544 | 1.3778 | 5 | 1 |
COc1nccc(NC[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c1N | 2,288,669,445 | CYVYAWBIXFZOIK-ZSBIGDGJSA-N | 276.384 | 1.957 | 0 | 10 | CDAE | null | COc1nccc(NC[C@H]2C[C@H]3CC[C@@H](C2)N3C)c1N | false | CCC1CCCC(CCC2CC3CCC(C2)C3C)C1C | c1cc(NCC2CC3CCC(C2)N3)ccn1 | 276.384 | 80.9881 | 1.9571 | 5 | 2 |
C[C@H]1CC[C@@H](C)CN1C(=O)C(=O)N1C[C@H](C)N(C)[C@H](C)C1 | 410,808,132 | JCEHVSKAWNZSGG-RQJABVFESA-N | 295.427 | 1.184 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C)N(C(=O)C(=O)N2C[C@@H](C)N(C)[C@@H](C)C2)C1 | false | CC1CCC(C)C(C(C)C(C)C2CC(C)C(C)C(C)C2)C1 | O=C(C(=O)N1CCNCC1)N1CCCCC1 | 295.427 | 82.84 | 1.1844 | 3 | 0 |
O=C(OC[C@@H]1C[C@H]2CCCC[C@@H]2N1)N1CCC[C@@H]1CO | 2,240,730,340 | FTANIHZTZOPJCR-RQJABVFESA-N | 282.384 | 1.5 | 0 | 10 | CDAE | null | O=C(OC[C@@H]1C[C@H]2CCCC[C@@H]2N1)N1CCC[C@@H]1CO | true | CCC1CCCC1C(C)CCC1CC2CCCCC2C1 | O=C(OCC1CC2CCCCC2N1)N1CCCC1 | 282.384 | 75.4485 | 1.5004 | 4 | 2 |
CC(C)(C)[C@H](CC(=O)NC[C@H]1C[C@@H](N)[C@H](O)C1)C(F)F | 2,355,257,178 | PXAJSXNZBATKPE-LNFKQOIKSA-N | 292.37 | 1.518 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](CC(=O)NC[C@H]1C[C@@H](N)[C@H](O)C1)C(F)F | true | CC(CCC1CC(C)C(C)C1)CC(C(C)C)C(C)(C)C | C1CCCC1 | 292.37 | 73.2819 | 1.5183 | 3 | 3 |
COCCN(CCOC)C[C@H]1CCCN[C@H]1C(F)(F)F | 704,190,967 | NPPAAXIFHRFIDQ-VXGBXAGGSA-N | 298.349 | 1.512 | 0 | 10 | CDAE | null | COCCN(CCOC)C[C@H]1CCCN[C@H]1C(F)(F)F | true | CCCCC(CCCC)CC1CCCCC1C(C)(C)C | C1CCNCC1 | 298.349 | 70.7617 | 1.5117 | 4 | 1 |
C[C@H](NC(=O)c1ccon1)[C@@H](C)NC(=O)c1ccns1 | 1,411,363,303 | HOPVOYZGYGMCPU-JGVFFNPUSA-N | 294.336 | 1.068 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1ccon1)[C@@H](C)NC(=O)c1ccns1 | true | CC(CC(C)C1CCCC1)C(C)CC(C)C1CCCC1 | O=C(NCCNC(=O)c1ccns1)c1ccon1 | 294.336 | 72.4734 | 1.0679 | 6 | 2 |
CN(C)[C@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CNC(C)(C)C1 | 2,174,939,288 | KQXDIIGUYQYGRT-FQUUOJAGSA-N | 279.428 | 1.458 | 0 | 10 | CDAE | null | CN(C)[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CNC(C)(C)C1 | false | CC(C)C1CC2CCC(C1)C2C(C)C1CCC(C)(C)C1 | O=C(C1CCNC1)N1C2CCCC1CC2 | 279.428 | 80.5537 | 1.4581 | 3 | 1 |
C[C@@H]1C[C@H](CC(=O)N(C)CC(=O)C(C)(C)C)CO1 | 2,041,474,457 | HYDGJTOAQZPBSP-GHMZBOCLSA-N | 255.358 | 1.875 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CC(=O)N(C)CC(=O)C(C)(C)C)CO1 | true | CC1CCC(CC(C)C(C)CC(C)C(C)(C)C)C1 | C1CCOC1 | 255.358 | 70.237 | 1.8751 | 3 | 0 |
C[C@@H]1C[C@]1(NC(=O)N(C)CCC1(C)CC1)C(=O)O | 2,059,241,013 | JUYSIRDZFFSKEO-NOZJJQNGSA-N | 254.33 | 1.681 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(NC(=O)N(C)CCC1(C)CC1)C(=O)O | true | CC(CCC1(C)CC1)C(C)CC1(C(C)C)CC1C | O=C(NCCC1CC1)NC1CC1 | 254.33 | 67.2675 | 1.6812 | 2 | 2 |
COCC[C@@H]1CCCN(Cc2cnc(NN)s2)C1 | 2,033,361,593 | AYWNVTFMMBXJDG-JTQLQIEISA-N | 270.402 | 1.677 | 0 | 10 | CDAE | null | COCC[C@@H]1CCCN(Cc2cnc(NN)s2)C1 | true | CCCCC1CCCC(CC2CCC(CC)C2)C1 | c1ncc(CN2CCCCC2)s1 | 270.402 | 74.4181 | 1.6772 | 6 | 2 |
COC(=O)[C@@H](C)[C@H](C)N(C)Cc1cccn2cnnc12 | 2,177,069,068 | UXTJWRNDKYZEFS-QWRGUYRKSA-N | 276.34 | 1.359 | 0 | 10 | CDAE | null | COC(=O)[C@@H](C)[C@H](C)N(C)Cc1cccn2cnnc12 | true | CCC(C)C(C)C(C)C(C)CC1CCCC2CCCC21 | c1ccn2cnnc2c1 | 276.34 | 75.096 | 1.3587 | 6 | 0 |
CN(CCNCC(F)(F)F)[C@@H]1CCN(C(C)(C)C)C1 | 2,103,753,683 | JPDJSKLOWHDPBV-LLVKDONJSA-N | 281.366 | 1.943 | 0 | 10 | CDAE | null | CN(CCNCC(F)(F)F)[C@@H]1CCN(C(C)(C)C)C1 | true | CC(CCCCC(C)(C)C)C1CCC(C(C)(C)C)C1 | C1CCNC1 | 281.366 | 71.2857 | 1.9429 | 3 | 1 |
CCOC(=O)C(=O)N(C)[C@@H]1CCC[C@H](P(C)(C)=O)C1 | 2,104,464,571 | CAEWOYMHZHZIGG-MNOVXSKESA-N | 289.312 | 1.942 | 0 | 10 | CDAE | null | CCOC(=O)C(=O)N(C)[C@@H]1CCC[C@H](P(C)(C)=O)C1 | true | CCCC(C)C(C)C(C)C1CCCC(C(C)(C)C)C1 | C1CCCCC1 | 289.312 | 74.9015 | 1.9418 | 4 | 0 |
CC1(C)C[C@H](S(=O)(=O)N[C@@H]2C[C@@H]3C[C@H]2[C@H]2C[C@H]32)CCN1 | 2,357,628,895 | SBJOOKHFQDHGEY-ZSOGLFGHSA-N | 298.452 | 1.481 | 0 | 10 | CDAE | null | CC1(C)C[C@H](S(=O)(=O)N[C@@H]2C[C@@H]3C[C@H]2[C@H]2C[C@H]32)CCN1 | true | CC1(C)CCCC(C(C)(C)CC2CC3CC2C2CC32)C1 | O=S(=O)(NC1CC2CC1C1CC21)C1CCNCC1 | 298.452 | 78.7582 | 1.4809 | 3 | 2 |
Cc1cc2occc2c([C@H](N)[C@H](O)c2nccn2C)n1 | 2,284,254,060 | MJNSYSHGPVCCRH-AAEUAGOBSA-N | 272.308 | 1.603 | 0 | 10 | CDAE | null | Cc1cc2occc2c([C@H](N)[C@H](O)c2nccn2C)n1 | true | CC1CC2CCCC2C(C(C)C(C)C2CCCC2C)C1 | c1c[nH]c(CCc2nccc3occc23)n1 | 272.308 | 73.8422 | 1.60312 | 6 | 2 |
C=C/C(C)=C/CC(=O)N1C[C@H](C)[C@H](CNCCO)C1 | 1,325,551,595 | CBNXMLKTHXGFSO-ODYZYYDOSA-N | 266.385 | 1.185 | 0 | 10 | CDAE | null | C=C/C(C)=C/CC(=O)N1C[C@@H](CNCCO)[C@@H](C)C1 | false | CCCCCC1CC(C(C)CCC(C)CC)CC1C | C1CCNC1 | 266.385 | 77.7605 | 1.1852 | 3 | 2 |
CCCOCCN[C@@](CC)(C(=O)O)[C@@H]1CCOC1 | 2,325,563,176 | KBQAHTZMDGBCHZ-DGCLKSJQSA-N | 259.346 | 1.273 | 0 | 10 | CDAE | null | CCCOCCN[C@@](CC)(C(=O)O)[C@@H]1CCOC1 | true | CCCCCCCC(CC)(C(C)C)C1CCCC1 | C1CCOC1 | 259.346 | 68.6965 | 1.2725 | 4 | 2 |
NC[C@@]1(N2C[C@H]3CC(F)(F)C[C@H]3C2)C2C[C@@H]3C1[C@@H]3C2 | 2,126,469,630 | RGNFYHSBBOHQHO-IPNCBQMESA-N | 268.351 | 1.947 | 0 | 10 | CDAE | null | NC[C@@]1(N2C[C@@H]3CC(F)(F)C[C@@H]3C2)C2C[C@@H]3C1[C@@H]3C2 | false | CCC1(C2CC3CC(C)(C)CC3C2)C2CC3C(C2)C31 | C1CC2CN(C3C4CC5C(C4)C53)CC2C1 | 268.351 | 67.7134 | 1.9468 | 2 | 1 |
Nc1ccc(C(=O)N[C@@H]2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]23)nc1 | 2,332,220,655 | SUFGPWIKGHIGCZ-AJDLSZLPSA-N | 257.337 | 1.828 | 0 | 10 | CDAE | null | Nc1ccc(C(=O)N[C@@H]2C[C@@H]3[C@H]4CC[C@H](C4)[C@H]32)nc1 | false | CC1CCC(C(C)CC2CC3C4CCC(C4)C23)CC1 | O=C(NC1CC2C3CCC(C3)C12)c1ccccn1 | 257.337 | 72.3316 | 1.8282 | 3 | 2 |
N[C@H](CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1cnsc1 | 2,279,544,110 | ZWDIYFXOSUNONA-NSQYCNMKSA-N | 291.376 | 1.174 | 0 | 10 | CDAE | null | N[C@H](CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O)c1cnsc1 | false | CC(CC1C(C)C2C3CCC(C3)C2C1C)C1CCCC1 | O=C1C2C3CCC(C3)C2C(=O)N1CCc1cnsc1 | 291.376 | 73.5734 | 1.174 | 5 | 1 |
COC1CC2(C1)C[C@@H]2NC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 | 2,145,037,103 | HLBQTMNJJJHVOY-ARYPQAEXSA-N | 282.34 | 1.106 | 0 | 10 | CDAE | null | COC1CC2(C1)C[C@@H]2NC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 | true | CCC1CC2(C1)CC2CC(C)CC1CCC(C(C)C)C1 | O=C(NC1CCCC1)NC1CC12CCC2 | 282.34 | 71.3012 | 1.1064 | 3 | 3 |
O=C(N[C@H]1CC[C@H]2CNC[C@H]2C1)c1ccc2cn[nH]c2c1 | 61,669,926 | HMNLPHGBKLFAKY-YUTCNCBUSA-N | 284.363 | 1.681 | 0 | 10 | CDAE | null | O=C(N[C@H]1CC[C@H]2CNC[C@H]2C1)c1ccc2cn[nH]c2c1 | true | CC(CC1CCC2CCCC2C1)C1CCC2CCCC2C1 | O=C(NC1CCC2CNCC2C1)c1ccc2cn[nH]c2c1 | 284.363 | 81.0486 | 1.6808 | 3 | 3 |
CC1(C)CN[C@@H]1CNCC1([C@@H]2CCCO2)CCC1 | 2,027,991,155 | MGHJJOLICNKKMG-OLZOCXBDSA-N | 252.402 | 1.923 | 0 | 10 | CDAE | null | CC1(C)CN[C@@H]1CNCC1([C@@H]2CCCO2)CCC1 | true | CC1(C)CCC1CCCC1(C2CCCC2)CCC1 | C1COC(C2(CNCC3CCN3)CCC2)C1 | 252.402 | 73.6994 | 1.9233 | 3 | 2 |
NCCC(CCN)N=c1cc[nH]c2ccsc12 | 2,025,361,416 | TZLSDAWZJWTVIA-UHFFFAOYSA-N | 250.371 | 1.196 | 0 | 10 | CDAE | null | NCCC(CCN)N=c1cc[nH]c2ccsc12 | true | CCCC(CCC)CC1CCCC2CCCC21 | N=c1cc[nH]c2ccsc12 | 250.371 | 72.8695 | 1.1963 | 4 | 3 |
Cc1ccccc1[C@@H](C)NC(=O)[C@@H](F)C1CNC1 | 311,028,246 | SCTVIQPIORGGTL-MFKMUULPSA-N | 250.317 | 1.73 | 0 | 10 | CDAE | null | Cc1ccccc1[C@@H](C)NC(=O)[C@@H](F)C1CNC1 | true | CC(CC(C)C1CCCCC1C)C(C)C1CCC1 | O=C(CC1CNC1)NCc1ccccc1 | 250.317 | 68.9924 | 1.72972 | 2 | 2 |
CCCN[C@H](Cc1cc(OC)ncn1)[C@@H]1C[C@@H]1OC | 689,944,786 | UBERARGCQGKDPG-XQQFMLRXSA-N | 265.357 | 1.431 | 0 | 10 | CDAE | null | CCCN[C@H](Cc1cc(OC)ncn1)[C@@H]1C[C@@H]1OC | true | CCCCC(CC1CCCC(CC)C1)C1CC1CC | c1cc(CCC2CC2)ncn1 | 265.357 | 73.2737 | 1.4308 | 5 | 1 |
Cc1ncccc1[C@H](N)[C@@](C)(O)[C@H]1CCSC1 | 1,943,355,809 | MGIHOCOLEBTTTN-DRZSPHRISA-N | 252.383 | 1.894 | 0 | 10 | CDAE | null | Cc1ncccc1[C@H](N)[C@@](C)(O)[C@H]1CCSC1 | true | CC1CCCCC1C(C)C(C)(C)C1CCCC1 | c1cncc(CCC2CCSC2)c1 | 252.383 | 71.9582 | 1.89392 | 4 | 2 |
COC[C@]1(C)C[C@@H]1CNC[C@H](OC)[C@H]1CCOC1 | 2,257,088,453 | WUVGNBFROGPRCK-CRWXNKLISA-N | 257.374 | 1.3 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@@H]1CNC[C@H](OC)[C@H]1CCOC1 | true | CCCC1(C)CC1CCCC(CC)C1CCCC1 | C(CC1CCOC1)NCC1CC1 | 257.374 | 70.6827 | 1.3001 | 4 | 1 |
CN(CCCN[C@H]1CC[C@H](C(N)=O)CC1)C(C)(C)C | 2,272,253,116 | OQLYZWIHSZTEBQ-JOCQHMNTSA-N | 269.433 | 1.741 | 0 | 10 | CDAE | null | CN(CCCN[C@H]1CC[C@H](C(N)=O)CC1)C(C)(C)C | true | CC(C)C1CCC(CCCCC(C)C(C)(C)C)CC1 | C1CCCCC1 | 269.433 | 79.9431 | 1.7405 | 3 | 2 |
CCn1nnc([C@H](O)c2cnn(C)c2C(C)C)c1C | 2,226,450,480 | YMRNJEKDDZRHRQ-CYBMUJFWSA-N | 263.345 | 1.545 | 0 | 10 | CDAE | null | CCn1nnc([C@H](O)c2cnn(C)c2C(C)C)c1C | true | CCC1CCC(C(C)C2CCC(C)C2C(C)C)C1C | c1n[nH]cc1Cc1c[nH]nn1 | 263.345 | 71.7918 | 1.54502 | 6 | 1 |
Cc1sc(Cl)cc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O | 2,214,162,451 | XMPBTVSBTFOVIN-IALJFVCMSA-N | 277.773 | 1.224 | 0 | 10 | CDAE | null | Cc1sc(Cl)cc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O | true | CCC1CC(CC2CC(C)CC2C)C(C)C1C | c1cc(NC2CCCC2)cs1 | 277.773 | 68.6831 | 1.22442 | 5 | 4 |
CN(CCCOCC(F)(F)F)CC(C)(C)C(=O)O | 2,071,166,768 | HZRZOAYNQBXQRN-UHFFFAOYSA-N | 271.279 | 1.998 | 0 | 10 | CDAE | null | CN(CCCOCC(F)(F)F)CC(C)(C)C(=O)O | true | CC(CCCCCC(C)(C)C)CC(C)(C)C(C)C | 271.279 | 60.4048 | 1.998 | 3 | 1 | |
COC[C@]1(OC[C@]2(C)CC=CCO2)CCCNCC1 | 2,339,743,340 | PTHPKZOLNRESOP-GJZGRUSLSA-N | 269.385 | 1.897 | 0 | 10 | CDAE | null | COC[C@]1(OC[C@]2(C)CC=CCO2)CCCNCC1 | true | CCCC1(CCC2(C)CCCCC2)CCCCCC1 | C1=CCC(COC2CCCNCC2)OC1 | 269.385 | 75.3937 | 1.8969 | 4 | 1 |
C[C@](O)(CN1C[C@H]2COC[C@@]2(C)C1)c1ccccc1 | 852,535,184 | WIKPXXWUVGLFSW-XHSDSOJGSA-N | 261.365 | 1.862 | 0 | 10 | CDAE | null | C[C@@]12COC[C@@H]1CN(C[C@](C)(O)c1ccccc1)C2 | false | CC(C)(CC1CC2CCCC2(C)C1)C1CCCCC1 | c1ccc(CCN2CC3COCC3C2)cc1 | 261.365 | 74.8688 | 1.8624 | 3 | 1 |
CO[C@@H]1CCN[C@@H](C)[C@H]1NC(=O)C1(C)CC(F)(F)C1 | 2,230,114,758 | FIUGZTJYNXCLEF-IVZWLZJFSA-N | 276.327 | 1.303 | 0 | 10 | CDAE | null | CO[C@@H]1CCN[C@@H](C)[C@H]1NC(=O)C1(C)CC(F)(F)C1 | true | CCC1CCCC(C)C1CC(C)C1(C)CC(C)(C)C1 | O=C(NC1CCCNC1)C1CCC1 | 276.327 | 67.0974 | 1.3034 | 3 | 2 |
C[C@@H]1C[C@H](N2C(=O)[C@@H]3CCC[C@H]3C2=O)CN[C@@H]1C | 2,061,254,706 | PUMVUHWMGLQGKG-RMPHRYRLSA-N | 250.342 | 1.158 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N2C(=O)[C@@H]3CCC[C@H]3C2=O)CN[C@@H]1C | true | CC1CCC(C2C(C)C3CCCC3C2C)CC1C | O=C1C2CCCC2C(=O)N1C1CCCNC1 | 250.342 | 67.7177 | 1.158 | 3 | 1 |
Cn1cc(CN2C[C@@H]3CCC[C@]3(CN)C2)c(Cl)n1 | 2,049,272,916 | KXGLPCHUXXFVIY-AAEUAGOBSA-N | 268.792 | 1.634 | 0 | 10 | CDAE | null | Cn1cc(CN2C[C@@H]3CCC[C@]3(CN)C2)c(Cl)n1 | true | CCC12CCCC1CC(CC1CC(C)CC1C)C2 | c1n[nH]cc1CN1CC2CCCC2C1 | 268.792 | 72.3234 | 1.6343 | 4 | 1 |
CC(C)(C)OCCC[C@H](N)[C@]1(O)C[C@@]2(C)CCO[C@H]21 | 2,345,262,673 | FJHFTQKRODEQMP-CTHBEMJXSA-N | 271.401 | 1.839 | 0 | 10 | CDAE | null | CC(C)(C)OCCC[C@H](N)[C@]1(O)C[C@@]2(C)CCO[C@H]21 | true | CC(CCCCC(C)(C)C)C1(C)CC2(C)CCCC21 | C1CC2CCC2O1 | 271.401 | 74.9452 | 1.839 | 4 | 2 |
COCc1nc(C(=O)NC[C@H]2CCN2C(C)(C)C)co1 | 617,008,250 | DTDQWYZQVLNGFB-SNVBAGLBSA-N | 281.356 | 1.424 | 0 | 10 | CDAE | null | COCc1nc(C(=O)NC[C@H]2CCN2C(C)(C)C)co1 | true | CCCC1CCC(C(C)CCC2CCC2C(C)(C)C)C1 | O=C(NCC1CCN1)c1cocn1 | 281.356 | 74.4132 | 1.4236 | 5 | 1 |
CN1CC[C@H](NC(=O)Cc2ccc(N)cn2)C(C)(C)C1 | 2,162,878,069 | LJHCOIIRNLJFAY-ZDUSSCGKSA-N | 276.384 | 1.053 | 0 | 10 | CDAE | null | CN1CC[C@H](NC(=O)Cc2ccc(N)cn2)C(C)(C)C1 | true | CC1CCC(CC(C)CC2CCC(C)CC2(C)C)CC1 | O=C(Cc1ccccn1)NC1CCNCC1 | 276.384 | 80.1791 | 1.0528 | 4 | 2 |
COCC(C)(C)NC(=O)CCNCc1ccccc1 | 692,505,013 | CAXYUAFICAQRNO-UHFFFAOYSA-N | 264.369 | 1.708 | 0 | 10 | CDAE | null | COCC(C)(C)NC(=O)CCNCc1ccccc1 | true | CCCC(C)(C)CC(C)CCCCC1CCCCC1 | c1ccccc1 | 264.369 | 76.8634 | 1.7075 | 3 | 2 |
CS[C@@H]1CCN(c2cncc(C(N)=S)n2)C2(CC2)C1 | 2,335,477,670 | DVORZTQWWGLPDD-SECBINFHSA-N | 294.449 | 1.975 | 0 | 10 | CDAE | null | CS[C@@H]1CCN(c2cncc(C(N)=S)n2)C2(CC2)C1 | true | CCC1CCC(C2CCCC(C(C)C)C2)C2(CC2)C1 | c1cnc(N2CCCCC23CC3)cn1 | 294.449 | 83.7674 | 1.9752 | 5 | 1 |
CN1CC[C@H](CCN=c2ncc(Br)c[nH]2)C1 | 393,810,762 | UZDAIFJOGFIUJD-VIFPVBQESA-N | 285.189 | 1.415 | 0 | 10 | CDAE | null | CN1CC[C@H](CCN=c2ncc(Br)c[nH]2)C1 | true | CC1CCC(CCCC2CCC(C)C2)CC1 | c1cnc(=NCCC2CCNC2)[nH]c1 | 285.189 | 66.9387 | 1.4147 | 3 | 1 |
C[C@@H]1COCC[C@@H]1N(C)C[C@]12CCC[C@@]1(CO)C2 | 2,086,910,632 | HGAXQIKZGRZZSP-BARDWOONSA-N | 253.386 | 1.896 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@@H]1N(C)C[C@]12CCC[C@@]1(CO)C2 | true | CCC12CCCC1(CC(C)C1CCCCC1C)C2 | C1CC2CC2(CNC2CCOCC2)C1 | 253.386 | 71.4378 | 1.8959 | 3 | 1 |
CN(c1ccncc1Cl)[C@@H]1COC[C@H]1C(=O)O | 2,005,351,941 | QTRBPPLOGFVZTA-GMSGAONNSA-N | 256.689 | 1.271 | 0 | 10 | CDAE | null | CN(c1ccncc1Cl)[C@@H]1COC[C@H]1C(=O)O | true | CC(C)C1CCCC1C(C)C1CCCCC1C | c1cc(NC2CCOC2)ccn1 | 256.689 | 63.3828 | 1.2708 | 4 | 1 |
COC[C@](C)(OC)c1noc([C@@H](N)C[C@H]2CCCO2)n1 | 2,198,217,507 | MNKRDJRQNZVXGD-NRUUGDAUSA-N | 285.344 | 1.147 | 0 | 10 | CDAE | null | COC[C@](C)(OC)c1noc([C@@H](N)C[C@H]2CCCO2)n1 | true | CCCC(C)(CC)C1CCC(C(C)CC2CCCC2)C1 | c1noc(CCC2CCCO2)n1 | 285.344 | 71.0544 | 1.1465 | 7 | 1 |
COC[C@H](CN1C(=O)[C@H]2C[C@@H](C)CCN2C1=O)C(C)C | 925,444,178 | DCRLNPLXHLTDRO-RWMBFGLXSA-N | 282.384 | 1.968 | 0 | 10 | CDAE | null | COC[C@H](CN1C(=O)[C@H]2C[C@@H](C)CCN2C1=O)C(C)C | true | CCCC(CC1C(C)C2CCC(C)CC2C1C)C(C)C | O=C1NC(=O)N2CCCCC12 | 282.384 | 76.205 | 1.9677 | 3 | 0 |
O=C(c1coc(C(F)(F)F)n1)N1[C@H]2CC[C@@H](C2)[C@H]1CO | 1,973,540,586 | TVPQXGBPQFGTFD-ACLDMZEESA-N | 290.241 | 1.679 | 0 | 10 | CDAE | null | O=C(c1coc(C(F)(F)F)n1)N1[C@H]2CC[C@@H](C2)[C@H]1CO | true | CCC1C2CCC(C2)C1C(C)C1CCC(C(C)(C)C)C1 | O=C(c1cocn1)N1CC2CCC1C2 | 290.241 | 59.6773 | 1.6788 | 4 | 1 |
CN[C@H](C[C@@H]1CC[C@H]1C)[C@]1(O)CCN(CCOC)C1 | 2,227,937,261 | BPIKBFANFWKLQR-BARDWOONSA-N | 270.417 | 1.094 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1CC[C@H]1C)[C@]1(O)CCN(CCOC)C1 | true | CCCCC1CCC(C)(C(CC)CC2CCC2C)C1 | C1CC(CCC2CCNC2)C1 | 270.417 | 77.2355 | 1.0938 | 4 | 2 |
O=C(O)[C@@H]1CS[C@H](C2CC2)N1C(=O)N[C@@H]1CC12CC2 | 715,946,097 | XNCLAVDINAPDMH-IVZWLZJFSA-N | 282.365 | 1.487 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CS[C@H](C2CC2)N1C(=O)N[C@@H]1CC12CC2 | true | CC(C)C1CCC(C2CC2)C1C(C)CC1CC12CC2 | O=C(NC1CC12CC2)N1CCSC1C1CC1 | 282.365 | 70.8365 | 1.4866 | 3 | 2 |
CN[C@@H]1CCC[C@@H](N2CC[S@@](=O)C(C)(C)CC2)C1 | 712,734,739 | RLPHHGNURBVQQU-SNUQEOBHSA-N | 272.458 | 1.75 | 0 | 10 | CDAE | null | CN[C@@H]1CCC[C@@H](N2CC[S@@](=O)C(C)(C)CC2)C1 | true | CCC1CCCC(C2CCC(C)C(C)(C)CC2)C1 | O=S1CCCN(C2CCCCC2)CC1 | 272.458 | 78.3821 | 1.75 | 3 | 1 |
CCC[C@H](CNC(=O)N[C@@H]1CC[C@H]2C[C@H]21)C(=O)O | 2,027,975,694 | SYAXMIJLPZHMKZ-LNFKQOIKSA-N | 254.33 | 1.585 | 0 | 10 | CDAE | null | CCC[C@H](CNC(=O)N[C@@H]1CC[C@H]2C[C@H]21)C(=O)O | true | CCCC(CCC(C)CC1CCC2CC12)C(C)C | C1CC2CC2C1 | 254.33 | 67.1872 | 1.585 | 2 | 3 |
CCc1ccccc1NC(=O)C1(NC)CC(OC)C1 | 2,094,851,642 | ULVKFFSRZJANNJ-UHFFFAOYSA-N | 262.353 | 1.955 | 0 | 10 | CDAE | null | CCc1ccccc1NC(=O)C1(NC)CC(OC)C1 | true | CCC1CC(CC)(C(C)CC2CCCCC2CC)C1 | O=C(Nc1ccccc1)C1CCC1 | 262.353 | 76.2714 | 1.9545 | 3 | 2 |
C[C@](C[C@@H]1CCOC1)(OCCC(=O)O)C1COC1 | 2,262,223,589 | SIMIKJJOHDBAKA-GXFFZTMASA-N | 258.314 | 1.309 | 0 | 10 | CDAE | null | C[C@](C[C@@H]1CCOC1)(OCCC(=O)O)C1COC1 | true | CC(C)CCCC(C)(CC1CCCC1)C1CCC1 | C1CC(CCC2COC2)CO1 | 258.314 | 64.4618 | 1.3094 | 4 | 1 |
Cc1cc(CS(=O)(=O)C[C@H](C)N)ccc1Cl | 1,936,575,232 | YBBGSTVAOZPGFB-VIFPVBQESA-N | 261.774 | 1.91 | 0 | 10 | CDAE | null | Cc1cc(CS(=O)(=O)C[C@H](C)N)ccc1Cl | true | CC(C)CC(C)(C)CC1CCC(C)C(C)C1 | c1ccccc1 | 261.774 | 67.3292 | 1.91042 | 3 | 1 |
CN1C[C@@]2(C)CN(C[C@@H]3CCOCC[C@@H]3N)C[C@@]2(C)C1 | 2,177,110,161 | BITUOGYHRRYSIB-YHUYYLMFSA-N | 281.444 | 1.014 | 0 | 10 | CDAE | null | CN1C[C@@]2(C)CN(C[C@@H]3CCOCC[C@@H]3N)C[C@@]2(C)C1 | true | CC1CC2(C)CC(CC3CCCCCC3C)CC2(C)C1 | C1COCCC(CN2CC3CNCC3C2)C1 | 281.444 | 81.6694 | 1.0139 | 4 | 1 |
CC1(C)OCCO[C@H]1CNC(=O)c1ccc(S)cc1 | 2,130,355,737 | KMNQWQAPNQYAGK-LBPRGKRZSA-N | 281.377 | 1.899 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@H]1CNC(=O)c1ccc(S)cc1 | true | CC1CCC(C(C)CCC2CCCCC2(C)C)CC1 | O=C(NCC1COCCO1)c1ccccc1 | 281.377 | 75.7982 | 1.8991 | 4 | 2 |
Cc1nscc1CCNC[C@@H]1CC(F)(F)CN1 | 2,246,939,088 | XBPQNEZBOXFYJC-JTQLQIEISA-N | 261.341 | 1.581 | 0 | 10 | CDAE | null | Cc1nscc1CCNC[C@@H]1CC(F)(F)CN1 | true | CC1CCCC1CCCCC1CCC(C)(C)C1 | c1nscc1CCNCC1CCCN1 | 261.341 | 64.7794 | 1.58082 | 4 | 2 |
CCc1cc(C(=O)c2cnc(C)cc2OC)n(C)n1 | 1,877,153,064 | DIOKMRXKVKVVDG-UHFFFAOYSA-N | 259.309 | 1.926 | 0 | 10 | CDAE | null | CCc1cc(C(=O)c2cnc(C)cc2OC)n(C)n1 | true | CCC1CC(C)C(C(C)C2CCC(C)CC2CC)C1 | O=C(c1cccnc1)c1ccn[nH]1 | 259.309 | 71.5445 | 1.92552 | 5 | 0 |
C[C@@]1(CNC(=O)C23CCCN(CCC2)C3)CCC[C@H]1O | 2,286,883,370 | QNNFOFXOPMJQQC-HIFRSBDPSA-N | 280.412 | 1.53 | 0 | 10 | CDAE | null | C[C@@]1(CNC(=O)C23CCCN(CCC2)C3)CCC[C@H]1O | true | CC1CCCC1(C)CCC(C)C12CCCC(CCC1)C2 | O=C(NCC1CCCC1)C12CCCN(CCC1)C2 | 280.412 | 78.3155 | 1.5297 | 3 | 2 |
CN(C(=O)C[C@](C)(CN)C(F)F)[C@H]1CCOC[C@@H]1F | 2,130,190,982 | GTPQXDKSGLDAPN-HOTUBEGUSA-N | 282.306 | 1.192 | 0 | 10 | CDAE | null | CN(C(=O)C[C@](C)(CN)C(F)F)[C@H]1CCOC[C@@H]1F | true | CCC(C)(CC(C)C(C)C1CCCCC1C)C(C)C | C1CCOCC1 | 282.306 | 64.6724 | 1.192 | 3 | 1 |
CC1CCC([C@H](CO)N[C@@H]2CCN[C@@H]2C2CC2)CC1 | 2,351,646,741 | LMGLTIVHOOTYNG-YAPZWVCZSA-N | 266.429 | 1.904 | 0 | 10 | CDAE | null | CC1CCC([C@H](CO)N[C@@H]2CCN[C@@H]2C2CC2)CC1 | true | CCC(CC1CCCC1C1CC1)C1CCC(C)CC1 | C1CCC(CNC2CCNC2C2CC2)CC1 | 266.429 | 78.0512 | 1.9037 | 3 | 3 |
CCNC(=O)NC(=O)[C@H](C)N[C@H](CC)C(C)(F)F | 2,051,877,548 | QAFAMIXOUZZBRK-JGVFFNPUSA-N | 265.304 | 1.244 | 0 | 10 | CDAE | null | CCNC(=O)NC(=O)[C@H](C)N[C@H](CC)C(C)(F)F | true | CCCC(C)CC(C)C(C)CC(CC)C(C)(C)C | 265.304 | 64.5131 | 1.244 | 3 | 3 | |
CN1CCN(C(=O)[C@H]2CC[C@H](C)CC2)[C@@H](C(N)=S)C1 | 2,112,396,935 | ZSRRPFBIEJZEDK-IJLUTSLNSA-N | 283.441 | 1.241 | 0 | 10 | CDAE | null | CN1CCN(C(=O)[C@H]2CC[C@H](C)CC2)[C@@H](C(N)=S)C1 | true | CC1CCC(C(C)C2CCC(C)CC2C(C)C)CC1 | O=C(C1CCCCC1)N1CCNCC1 | 283.441 | 80.9054 | 1.2414 | 3 | 1 |
COc1ccc(CN2C[C@@H](OC)C[C@H]2CN)c(F)c1F | 2,295,630,367 | NEVILXAJQMLNAA-QWRGUYRKSA-N | 286.322 | 1.521 | 0 | 10 | CDAE | null | COc1ccc(CN2C[C@@H](OC)C[C@H]2CN)c(F)c1F | true | CCC1CC(CC)C(CC2CCC(CC)C(C)C2C)C1 | c1ccc(CN2CCCC2)cc1 | 286.322 | 71.5764 | 1.5214 | 4 | 1 |
COC(=O)c1cc(SC[C@@H]2NCC[C@@H]2C)ncc1N | 2,273,194,327 | ASMDXWYJTQAUEI-KWQFWETISA-N | 281.381 | 1.541 | 0 | 10 | CDAE | null | COC(=O)c1cc(SC[C@@H]2NCC[C@@H]2C)ncc1N | true | CCC(C)C1CC(CCC2CCCC2C)CCC1C | c1ccc(SCC2CCCN2)nc1 | 281.381 | 76.2846 | 1.5405 | 6 | 2 |
CO[C@@H]1C[C@](O)([C@@]2(CN)CO[C@H](C)C2)C12CCC2 | 2,041,429,635 | BFWFHAIGSHRNDK-NMKXLXIOSA-N | 255.358 | 1.06 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@](O)([C@@]2(CN)CO[C@H](C)C2)C12CCC2 | true | CCC1CC(C)(C2(CC)CCC(C)C2)C12CCC2 | C1CC2(C1)CCC2C1CCOC1 | 255.358 | 68.1662 | 1.0604 | 4 | 2 |
Cc1nc([C@@H](NN)[C@H]2CCCS2)cn1C(F)F | 2,248,836,205 | UFNZORDHSNDSST-RKDXNWHRSA-N | 262.329 | 1.987 | 0 | 10 | CDAE | null | Cc1nc([C@@H](NN)[C@H]2CCCS2)cn1C(F)F | true | CCC(C1CCCC1)C1CC(C)C(C(C)C)C1 | c1nc(CC2CCCS2)c[nH]1 | 262.329 | 63.7611 | 1.98662 | 5 | 2 |
CN(CC1(O)CC(C)(C)C1)c1cccn(C)c1=O | 2,217,992,231 | MVLVDFDTVGGAOB-UHFFFAOYSA-N | 250.342 | 1.373 | 0 | 10 | CDAE | null | CN(CC1(O)CC(C)(C)C1)c1cccn(C)c1=O | true | CC1CCCC(C(C)CC2(C)CC(C)(C)C2)C1C | O=c1[nH]cccc1NCC1CCC1 | 250.342 | 72.9178 | 1.3726 | 4 | 1 |
O=C(c1ccc2nccnc2c1)N1C[C@@H]2C[C@H]2[C@H]1CO | 2,199,016,371 | QSLIYTXPLCDIFH-MISXGVKJSA-N | 269.304 | 1.083 | 0 | 10 | CDAE | null | O=C(c1ccc2nccnc2c1)N1C[C@@H]2C[C@H]2[C@H]1CO | true | CCC1C2CC2CC1C(C)C1CCC2CCCCC2C1 | O=C(c1ccc2nccnc2c1)N1CC2CC2C1 | 269.304 | 73.0453 | 1.0826 | 4 | 1 |
CC[C@@]1([C@@H](O)c2ncc3nc(C)sc3n2)CCCN1 | 2,132,656,959 | ZXPHULWDVMCUEN-GWCFXTLKSA-N | 278.381 | 1.96 | 0 | 10 | CDAE | null | CC[C@@]1([C@@H](O)c2ncc3nc(C)sc3n2)CCCN1 | true | CCC1(C(C)C2CCC3CC(C)CC3C2)CCCC1 | c1nc2cnc(CC3CCCN3)nc2s1 | 278.381 | 75.1655 | 1.96032 | 6 | 2 |
C[C@@H](CCCCCO)NC(=O)c1cccn(C)c1=O | 1,969,742,544 | HVFBZQNRSFJJPI-NSHDSACASA-N | 266.341 | 1.056 | 0 | 10 | CDAE | null | C[C@@H](CCCCCO)NC(=O)c1cccn(C)c1=O | true | CCCCCCC(C)CC(C)C1CCCC(C)C1C | O=c1cccc[nH]1 | 266.341 | 74.165 | 1.0563 | 4 | 2 |
CCOc1ccnc(NC[C@H](CO)C2CCC2)n1 | 1,972,483,676 | PBYJXMAAIAVVJA-LLVKDONJSA-N | 251.33 | 1.696 | 0 | 10 | CDAE | null | CCOc1ccnc(NC[C@H](CO)C2CCC2)n1 | true | CCCC1CCCC(CCC(CC)C2CCC2)C1 | c1cnc(NCCC2CCC2)nc1 | 251.33 | 69.6075 | 1.6958 | 5 | 2 |
CCO[C@@H](C(=O)NCc1cccnc1OC)[C@H]1CCOC1 | 864,774,075 | RWFWKGGZEPPHNL-QWHCGFSZSA-N | 294.351 | 1.148 | 0 | 10 | CDAE | null | CCO[C@@H](C(=O)NCc1cccnc1OC)[C@H]1CCOC1 | true | CCCC(C(C)CCC1CCCCC1CC)C1CCCC1 | O=C(CC1CCOC1)NCc1cccnc1 | 294.351 | 76.9757 | 1.148 | 5 | 1 |
N=c1ccc(Cl)c(CN2CCC[C@@H]2CCO)[nH]1 | 379,927,180 | SSHJUFPDRADNTK-SECBINFHSA-N | 255.749 | 1.494 | 0 | 10 | CDAE | null | N=c1ccc(Cl)c(CN2CCC[C@@H]2CCO)[nH]1 | true | CCCC1CCCC1CC1CC(C)CCC1C | N=c1cccc(CN2CCCC2)[nH]1 | 255.749 | 66.7922 | 1.49437 | 3 | 3 |
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