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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1cc(-c2nn(C)nc2CNC2CC2)cnc1C | 2,111,414,015 | WCXLRDVLRAUSKA-UHFFFAOYSA-N | 257.341 | 1.746 | 0 | 10 | CDAE | null | Cc1cc(-c2nn(C)nc2CNC2CC2)cnc1C | true | CC1CC(CCC2CC2)C(C2CCC(C)C(C)C2)C1 | c1cncc(-c2n[nH]nc2CNC2CC2)c1 | 257.341 | 73.5697 | 1.74594 | 5 | 1 |
O=C(N[C@]12CCCCC[C@H]1NCC2)c1cncnc1 | 1,973,448,174 | YHCPYIAKTCSEJH-OCCSQVGLSA-N | 260.341 | 1.271 | 0 | 10 | CDAE | null | O=C(N[C@]12CCCCC[C@H]1NCC2)c1cncnc1 | true | CC(CC12CCCCCC1CCC2)C1CCCCC1 | O=C(NC12CCCCCC1NCC2)c1cncnc1 | 260.341 | 71.7219 | 1.2712 | 4 | 2 |
CN(CCCC(F)(F)F)C[C@@H]1CC[C@@H](CN)O1 | 402,536,068 | XZQXGTQKGZDSHJ-UWVGGRQHSA-N | 254.296 | 1.767 | 0 | 10 | CDAE | null | CN(CCCC(F)(F)F)C[C@@H]1CC[C@@H](CN)O1 | true | CCC1CCC(CC(C)CCCC(C)(C)C)C1 | C1CCOC1 | 254.296 | 59.7354 | 1.767 | 3 | 1 |
O=C(CN1C[C@@H](O)CCC12CC2)Nc1cccnc1Cl | 2,235,719,106 | AJQCTEBLNCRSKY-JTQLQIEISA-N | 295.77 | 1.663 | 0 | 10 | CDAE | null | O=C(CN1C[C@@H](O)CCC12CC2)Nc1cccnc1Cl | true | CC1CCC2(CC2)C(CC(C)CC2CCCCC2C)C1 | O=C(CN1CCCCC12CC2)Nc1cccnc1 | 295.77 | 76.6555 | 1.6628 | 4 | 2 |
CC(C)NC[C@@H](C1CC1)S(=O)(=O)N[C@H]1C[C@H](F)C1 | 2,327,483,354 | CDYPAFRNTVWZLQ-SRVKXCTJSA-N | 278.393 | 1.183 | 0 | 10 | CDAE | null | CC(C)NC[C@@H](C1CC1)S(=O)(=O)N[C@H]1C[C@H](F)C1 | true | CC(C)CCC(C1CC1)C(C)(C)CC1CC(C)C1 | O=S(=O)(CC1CC1)NC1CCC1 | 278.393 | 69.6242 | 1.1829 | 3 | 2 |
CCN=c1[nH]nc(CN2C[C@H]3CC[C@@]3(OC)C2)s1 | 2,222,873,479 | IIXGXSYSVNUHNW-BXKDBHETSA-N | 268.386 | 1.003 | 0 | 10 | CDAE | null | CCN=c1[nH]nc(CN2C[C@H]3CC[C@@]3(OC)C2)s1 | true | CCCC1CCC(CC2CC3CCC3(CC)C2)C1 | N=c1[nH]nc(CN2CC3CCC3C2)s1 | 268.386 | 70.3097 | 1.0026 | 5 | 1 |
CCON(CC)C(=O)CNC(=O)CCc1ccc(F)cc1 | 862,614,649 | JAWTWEUUYMBMSO-UHFFFAOYSA-N | 296.342 | 1.675 | 0 | 10 | CDAE | null | CCON(CC)C(=O)CNC(=O)CCc1ccc(F)cc1 | true | CCCC(CC)C(C)CCC(C)CCC1CCC(C)CC1 | c1ccccc1 | 296.342 | 76.7437 | 1.6745 | 3 | 1 |
CCC1(C(=O)O)CC(NC(=O)C[C@@H]2CCCC[C@H]2N)C1 | 2,233,506,300 | XRRGTDBGOLIGAY-DILZAHMFSA-N | 282.384 | 1.654 | 0 | 10 | CDAE | null | CCC1(C(=O)O)CC(NC(=O)C[C@@H]2CCCC[C@H]2N)C1 | true | CCC1(C(C)C)CC(CC(C)CC2CCCCC2C)C1 | O=C(CC1CCCCC1)NC1CCC1 | 282.384 | 76.0749 | 1.6536 | 3 | 3 |
COc1cc(CO)cc(N[C@]23COC[C@H](C2)C3)n1 | 2,263,702,780 | OODDOXHQMCGLAM-MJHDQNEOSA-N | 250.298 | 1.173 | 0 | 10 | CDAE | null | COc1cc(CO)cc(N[C@]23COC[C@H](C2)C3)n1 | true | CCC1CC(CC)CC(CC23CCCC(C2)C3)C1 | c1ccc(NC23COCC(C2)C3)nc1 | 250.298 | 66.6085 | 1.1734 | 5 | 2 |
CC(F)(F)CNC(=O)NC[C@](C)(CC(=O)O)C(F)F | 2,123,423,207 | QTQZGNXETOVUTB-VIFPVBQESA-N | 288.241 | 1.687 | 0 | 10 | CDAE | null | CC(F)(F)CNC(=O)NC[C@](C)(CC(=O)O)C(F)F | true | CC(C)CC(C)(CCC(C)CCC(C)(C)C)C(C)C | 288.241 | 58.3862 | 1.6869 | 2 | 3 | |
CNCCN(C)C(=O)NCc1cnc2ccccc2c1 | 2,165,847,322 | MZVQIMPAQLXBLU-UHFFFAOYSA-N | 272.352 | 1.596 | 0 | 10 | CDAE | null | CNCCN(C)C(=O)NCc1cnc2ccccc2c1 | true | CCCCC(C)C(C)CCC1CCC2CCCCC2C1 | c1ccc2ncccc2c1 | 272.352 | 80.5354 | 1.5956 | 3 | 2 |
CN(CCc1ncccn1)C[C@@H]1CCC[C@H](N)CC1 | 2,098,205,629 | FBLRWQDKTBCLBP-KGLIPLIRSA-N | 262.401 | 1.859 | 0 | 10 | CDAE | null | CN(CCc1ncccn1)C[C@@H]1CCC[C@H](N)CC1 | true | CC1CCCC(CC(C)CCC2CCCCC2)CC1 | c1cnc(CCNCC2CCCCCC2)nc1 | 262.401 | 77.7834 | 1.8585 | 4 | 1 |
C/C=C\[C@H](O)C(=O)N1CCC(c2ccn(C)n2)CC1 | 928,203,531 | URAZQXYQHRHMGA-SCOBNMCVSA-N | 263.341 | 1.063 | 0 | 10 | CDAE | null | C/C=C\[C@H](O)C(=O)N1CCC(c2ccn(C)n2)CC1 | true | CCCC(C)C(C)C1CCC(C2CCC(C)C2)CC1 | c1cc(C2CCNCC2)n[nH]1 | 263.341 | 72.5838 | 1.0631 | 4 | 1 |
CC[C@](C)(NC(=O)CNc1ccccc1C(N)=O)C1CC1 | 618,960,800 | MFRGFMZBBJXAEI-INIZCTEOSA-N | 289.379 | 1.892 | 0 | 10 | CDAE | null | CC[C@](C)(NC(=O)CNc1ccccc1C(N)=O)C1CC1 | true | CCC(C)(CC(C)CCC1CCCCC1C(C)C)C1CC1 | O=C(CNc1ccccc1)NCC1CC1 | 289.379 | 83.0123 | 1.8923 | 3 | 3 |
O=C(N[C@@H]1CCCC1(F)F)N1CCC[C@@H](n2ccnn2)C1 | 644,956,890 | VCDWKXBVNKRVFO-GHMZBOCLSA-N | 299.325 | 1.812 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCCC1(F)F)N1CCC[C@@H](n2ccnn2)C1 | true | CC(CC1CCCC1(C)C)C1CCCC(C2CCCC2)C1 | O=C(NC1CCCC1)N1CCCC(n2ccnn2)C1 | 299.325 | 70.9837 | 1.8124 | 4 | 1 |
CO[C@@H]1C[C@@H](c2noc(CC(C)(C)N)n2)C1(C)C | 2,038,963,880 | AJOJGUCQXRIKHB-DTWKUNHWSA-N | 253.346 | 1.878 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](c2noc(CC(C)(C)N)n2)C1(C)C | true | CCC1CC(C2CCC(CC(C)(C)C)C2)C1(C)C | c1nc(C2CCC2)no1 | 253.346 | 68.2044 | 1.8779 | 5 | 1 |
CCCc1nc(C(=O)NCc2c(Cl)cnn2C)n[nH]1 | 2,094,365,130 | XDRQIXJSQACXHD-UHFFFAOYSA-N | 282.735 | 1.074 | 0 | 10 | CDAE | null | CCCc1nc(C(=O)NCc2c(Cl)cnn2C)n[nH]1 | true | CCCC1CCC(C(C)CCC2C(C)CCC2C)C1 | O=C(NCc1ccn[nH]1)c1nc[nH]n1 | 282.735 | 69.7659 | 1.0741 | 5 | 2 |
CCCN(CC)C1CN([C@@H]2CCN(C3CC3)C2=O)C1 | 2,141,156,845 | KHNFKIMGMOZRQM-CQSZACIVSA-N | 265.401 | 1.166 | 0 | 10 | CDAE | null | CCCN(CC)C1CN([C@@H]2CCN(C3CC3)C2=O)C1 | true | CCCC(CC)C1CC(C2CCC(C3CC3)C2C)C1 | O=C1C(N2CCC2)CCN1C1CC1 | 265.401 | 76.039 | 1.1658 | 3 | 0 |
C1CC(CNC2CC2)(COC[C@@H]2CCOC2)CCO1 | 2,230,906,441 | AXLPMPSWJGGWBH-CYBMUJFWSA-N | 269.385 | 1.588 | 0 | 10 | CDAE | null | C1CC(CNC2CC2)(COC[C@@H]2CCOC2)CCO1 | true | C1CCC(CCCC2CCCC2)(CCC2CC2)CC1 | C1CC(CNC2CC2)(COCC2CCOC2)CCO1 | 269.385 | 73.2557 | 1.5883 | 4 | 1 |
COC[C@@H]1CC[C@H](N)[C@@H](N2CCOC[C@H]2C(C)(C)C)C1 | 2,191,954,070 | JLFYTIYQVLCUJM-QPSCCSFWSA-N | 284.444 | 1.876 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](N)[C@@H](N2CCOC[C@H]2C(C)(C)C)C1 | true | CCCC1CCC(C)C(C2CCCCC2C(C)(C)C)C1 | C1CCC(N2CCOCC2)CC1 | 284.444 | 81.7484 | 1.8757 | 4 | 1 |
CC(F)(F)C[C@@H](N)COCCCN1CCCC1 | 2,003,593,499 | KLUUEJFOIOYTPY-LLVKDONJSA-N | 250.333 | 1.862 | 0 | 10 | CDAE | null | CC(F)(F)C[C@@H](N)COCCCN1CCCC1 | true | CC(CCCCCC1CCCC1)CC(C)(C)C | C1CCNC1 | 250.333 | 64.3234 | 1.8615 | 3 | 1 |
C[C@@H](CN1C(=O)NC(=O)[C@H](C2CCC2)C1=O)OC(F)F | 2,196,944,749 | MAPGDDRNMCWARR-XPUUQOCRSA-N | 290.266 | 1.109 | 0 | 10 | CDAE | null | C[C@@H](CN1C(=O)NC(=O)[C@H](C2CCC2)C1=O)OC(F)F | true | CC(C)CC(C)CC1C(C)CC(C)C(C2CCC2)C1C | O=C1NC(=O)C(C2CCC2)C(=O)N1 | 290.266 | 62.6337 | 1.1088 | 4 | 1 |
CC(C)=CC(=O)NC/C=C\CN[C@@H](C)c1nc(C)no1 | 1,699,228,855 | KFEMLBFEUHWSIA-GZTOBOFZSA-N | 278.356 | 1.667 | 0 | 10 | CDAE | null | CC(C)=CC(=O)NC/C=C\CN[C@@H](C)c1nc(C)no1 | true | CC(C)CC(C)CCCCCCC(C)C1CCC(C)C1 | c1ncon1 | 278.356 | 77.0334 | 1.66722 | 5 | 2 |
Cc1cnc(NC(=O)[C@@H]2CC[C@H](CN)OC2)nc1Cl | 2,264,800,479 | WEPRUVHRVRXGPN-RKDXNWHRSA-N | 284.747 | 1.131 | 0 | 10 | CDAE | null | Cc1cnc(NC(=O)[C@@H]2CC[C@H](CN)OC2)nc1Cl | true | CCC1CCC(C(C)CC2CCC(C)C(C)C2)CC1 | O=C(Nc1ncccn1)C1CCCOC1 | 284.747 | 71.9271 | 1.13082 | 5 | 2 |
COC1(C(=O)NC[C@@H]2NCC[C@@H]2C)CCCCC1 | 2,033,144,470 | JYUIOXNYTKTWNB-RYUDHWBXSA-N | 254.374 | 1.45 | 0 | 10 | CDAE | null | COC1(C(=O)NC[C@@H]2NCC[C@@H]2C)CCCCC1 | true | CCC1(C(C)CCC2CCCC2C)CCCCC1 | O=C(NCC1CCCN1)C1CCCCC1 | 254.374 | 71.4064 | 1.4499 | 3 | 2 |
CCN[C@H](C)C(=O)[C@](C)(O)c1ccc2c(c1)CCO2 | 2,134,266,322 | LFEQWXALWMNJIC-MEBBXXQBSA-N | 263.337 | 1.396 | 0 | 10 | CDAE | null | CCN[C@H](C)C(=O)[C@](C)(O)c1ccc2c(c1)CCO2 | true | CCCC(C)C(C)C(C)(C)C1CCC2CCCC2C1 | c1ccc2c(c1)CCO2 | 263.337 | 73.3575 | 1.3961 | 4 | 2 |
N=C(NO)[C@H](CN1C[C@H]2COC[C@@H](C2)C1)C1CCC1 | 2,132,516,226 | JITDVVUTXAEZEP-GMXVVIOVSA-N | 267.373 | 1.327 | 0 | 10 | CDAE | null | N=C(NO)[C@H](CN1C[C@H]2COC[C@@H](C2)C1)C1CCC1 | true | CCC(C)C(CC1CC2CCCC(C2)C1)C1CCC1 | C1CC(CCN2CC3COCC(C3)C2)C1 | 267.373 | 72.3359 | 1.32707 | 4 | 3 |
CN(C)CCCCNC(=O)COc1cc(F)ccc1F | 1,866,057,146 | ZTIDNXZCIYQJFN-UHFFFAOYSA-N | 286.322 | 1.802 | 0 | 10 | CDAE | null | CN(C)CCCCNC(=O)COc1cc(F)ccc1F | true | CC(C)CCCCCC(C)CCC1CC(C)CCC1C | c1ccccc1 | 286.322 | 72.6507 | 1.8016 | 3 | 1 |
Cc1ccc2nc(CNCCC(=O)NC3CC3)cn2c1 | 1,968,865,577 | NWMIRLXNESLKDN-UHFFFAOYSA-N | 272.352 | 1.401 | 0 | 10 | CDAE | null | Cc1ccc2nc(CNCCC(=O)NC3CC3)cn2c1 | true | CC(CCCCC1CC2CCC(C)CC2C1)CC1CC1 | O=C(CCNCc1cn2ccccc2n1)NC1CC1 | 272.352 | 77.4174 | 1.40102 | 4 | 2 |
N[C@@H](CN1CC(C[C@@H](F)C(=O)O)C1)c1ccccc1 | 2,123,094,283 | LJXXDUGAAXCTLW-OLZOCXBDSA-N | 266.316 | 1.431 | 0 | 10 | CDAE | null | N[C@@H](CN1CC(C[C@@H](F)C(=O)O)C1)c1ccccc1 | true | CC(C)C(C)CC1CC(CC(C)C2CCCCC2)C1 | c1ccc(CCN2CCC2)cc1 | 266.316 | 70.4492 | 1.431 | 3 | 2 |
CN[C@H](C)CCCc1cn(CCc2nccn2C)nn1 | 2,189,252,640 | NVHQFYVWORHHPF-GFCCVEGCSA-N | 276.388 | 1.185 | 0 | 10 | CDAE | null | CN[C@H](C)CCCc1cn(CCc2nccn2C)nn1 | true | CCC(C)CCCC1CCC(CCC2CCCC2C)C1 | c1cn(CCc2ncc[nH]2)nn1 | 276.388 | 78.3937 | 1.1849 | 6 | 1 |
Cn1ncc(N[C@H]2CC[C@@H](O)C2(C)C)c(Cl)c1=O | 2,086,005,675 | CGKOCBHGEWVLGR-DTWKUNHWSA-N | 271.748 | 1.395 | 0 | 10 | CDAE | null | Cn1ncc(N[C@H]2CC[C@@H](O)C2(C)C)c(Cl)c1=O | true | CC1CCC(CC2CCC(C)C2(C)C)C(C)C1C | O=c1cc(NC2CCCC2)cn[nH]1 | 271.748 | 70.9205 | 1.3951 | 5 | 2 |
CCOCC(=O)N(C)C[C@@H]1CCN1C(=O)C=C(CC)CC | 1,514,493,076 | CTRXONQRZHJDPJ-AWEZNQCLSA-N | 296.411 | 1.829 | 0 | 10 | CDAE | null | CCOCC(=O)N(C)C[C@@H]1CCN1C(=O)C=C(CC)CC | true | CCCCC(C)C(C)CC1CCC1C(C)CC(CC)CC | C1CNC1 | 296.411 | 82.913 | 1.8286 | 3 | 0 |
Nc1ccc(C2(C(=O)N3CC[C@@H]4COC[C@H]43)CC2)cc1 | 2,198,571,160 | ZSXZFEQBMTTWHR-BXUZGUMPSA-N | 272.348 | 1.548 | 0 | 10 | CDAE | null | Nc1ccc(C2(C(=O)N3CC[C@@H]4COC[C@H]43)CC2)cc1 | true | CC1CCC(C2(C(C)C3CCC4CCCC43)CC2)CC1 | O=C(N1CCC2COCC21)C1(c2ccccc2)CC1 | 272.348 | 76.1934 | 1.5477 | 3 | 1 |
COC(=O)[C@]1(N)CC[C@H](N2CC[C@H](CCF)C2)[C@@H]1C | 2,122,627,213 | OZMQAMIEPJQHOP-MNXVOIDGSA-N | 272.364 | 1.337 | 0 | 10 | CDAE | null | COC(=O)[C@]1(N)CC[C@H](N2CC[C@H](CCF)C2)[C@@H]1C | true | CCCC1CCC(C2CCC(C)(C(C)CC)C2C)C1 | C1CCC(N2CCCC2)C1 | 272.364 | 71.3924 | 1.3369 | 4 | 1 |
COC[C@H](C)[C@@H](CN)N1CC[C@@H]1C1CC(F)(F)C1 | 2,047,302,462 | SWVIMHBQFKDELQ-MVWJERBFSA-N | 262.344 | 1.716 | 0 | 10 | CDAE | null | COC[C@H](C)[C@@H](CN)N1CC[C@@H]1C1CC(F)(F)C1 | true | CCCC(C)C(CC)C1CCC1C1CC(C)(C)C1 | C1CC(C2CCN2)C1 | 262.344 | 66.6644 | 1.7158 | 3 | 1 |
CCn1nc(C)c(C(=O)N2CC(OCCCOC)C2)c1C | 443,580,285 | KJKHQZYTOAGZIJ-UHFFFAOYSA-N | 295.383 | 1.397 | 0 | 10 | CDAE | null | CCn1nc(C)c(C(=O)N2CC(OCCCOC)C2)c1C | true | CCCCCCC1CC(C(C)C2C(C)CC(CC)C2C)C1 | O=C(c1cn[nH]c1)N1CCC1 | 295.383 | 79.5115 | 1.39734 | 5 | 0 |
NN[C@@H](c1cnc2ncccn12)[C@H]1C[C@@H]2CC[C@H](C1)O2 | 2,181,310,861 | CMLBSXICQFATDK-HNCHTBHHSA-N | 273.34 | 1.191 | 0 | 10 | CDAE | null | NN[C@@H](c1cnc2ncccn12)[C@@H]1C[C@H]2CC[C@@H](C1)O2 | false | CCC(C1CC2CCC(C2)C1)C1CCC2CCCCC21 | c1cnc2ncc(CC3CC4CCC(C3)O4)n2c1 | 273.34 | 73.6701 | 1.1913 | 6 | 2 |
CC(C)C[C@H](N)[C@H](CO)N(C)C[C@H]1C[C@@H]1C(C)C | 2,079,494,968 | CDLXTKUYUIELSS-KBXIAJHMSA-N | 256.434 | 1.945 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)[C@H](CO)N(C)C[C@H]1C[C@@H]1C(C)C | true | CCC(C(C)CC(C)C)C(C)CC1CC1C(C)C | C1CC1 | 256.434 | 77.3692 | 1.9446 | 3 | 2 |
N[C@@H](CC(=O)N1CCC[C@H]1C1CCOCC1)C(F)(F)F | 2,191,936,855 | SQMDMAXPXMLQTI-QWRGUYRKSA-N | 294.317 | 1.684 | 0 | 10 | CDAE | null | N[C@@H](CC(=O)N1CCC[C@H]1C1CCOCC1)C(F)(F)F | true | CC(CC(C)C(C)(C)C)C1CCCC1C1CCCCC1 | C1CNC(C2CCOCC2)C1 | 294.317 | 66.9254 | 1.6837 | 3 | 1 |
C[C@H]1C[C@@H](C(=O)N[C@H]2C[C@H](c3ncc[nH]3)C2)CCO1 | 2,126,537,157 | DHDWFBCLLPBXEC-BJDJZHNGSA-N | 263.341 | 1.587 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](C(=O)N[C@H]2C[C@H](c3ncc[nH]3)C2)CCO1 | true | CC1CCCC(C(C)CC2CC(C3CCCC3)C2)C1 | O=C(NC1CC(c2ncc[nH]2)C1)C1CCOCC1 | 263.341 | 70.6314 | 1.587 | 3 | 2 |
CCCN[C@@H]1CCN([C@@H]2C[C@H]3CCCCN3C2)C1=O | 2,088,590,933 | RSEBFVNZXKWJOB-MGPQQGTHSA-N | 265.401 | 1.214 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN([C@@H]2C[C@H]3CCCCN3C2)C1=O | true | CCCCC1CCC(C2CC3CCCCC3C2)C1C | O=C1CCCN1C1CC2CCCCN2C1 | 265.401 | 76.0287 | 1.2137 | 3 | 1 |
Cc1ccc([C@@](C)(O)C(=O)C[C@H]2[C@@H]3COC[C@@H]32)o1 | 2,068,638,420 | FFFUTWDASCNCIE-DYNIEEOBSA-N | 250.294 | 1.647 | 0 | 10 | CDAE | null | Cc1ccc([C@@](C)(O)C(=O)C[C@H]2[C@@H]3COC[C@@H]32)o1 | true | CC1CCC(C(C)(C)C(C)CC2C3CCCC32)C1 | O=C(Cc1ccco1)CC1C2COCC21 | 250.294 | 63.9288 | 1.64712 | 4 | 1 |
N[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2COC3CC2C3)CC1 | 2,226,357,294 | UQQPZSCKROJTJH-LYPMUSHJSA-N | 266.385 | 1.435 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2COC3CC2C3)CC1 | true | CC1CCCC(C(C)CCC2CCC3CC2C3)CC1 | O=C(NCC1COC2CC1C2)C1CCCCCC1 | 266.385 | 73.5141 | 1.4352 | 3 | 2 |
Cc1nc(Cl)nc(N[C@H]2CCOC[C@@H]2C)c1N | 310,068,148 | WDCJOQUWXPVCHY-XPUUQOCRSA-N | 256.737 | 1.858 | 0 | 10 | CDAE | null | Cc1nc(Cl)nc(N[C@H]2CCOC[C@@H]2C)c1N | true | CC1CC(C)C(C)C(CC2CCCCC2C)C1 | c1cc(NC2CCOCC2)ncn1 | 256.737 | 68.2021 | 1.85752 | 5 | 2 |
Cc1noc(C)c1CNC(=O)NC1CC(CC(=O)O)C1 | 718,090,543 | DMAXDXLEQSVHJT-UHFFFAOYSA-N | 281.312 | 1.344 | 0 | 10 | CDAE | null | Cc1noc(C)c1CNC(=O)NC1CC(CC(=O)O)C1 | true | CC(C)CC1CC(CC(C)CCC2C(C)CCC2C)C1 | O=C(NCc1cnoc1)NC1CCC1 | 281.312 | 70.1132 | 1.34394 | 4 | 3 |
COC[C@@H]1CCN(C[C@H]2CC[C@@H](C(F)(F)F)NC2)C1 | 704,190,065 | CURLOCQMADOMIZ-TUAOUCFPSA-N | 280.334 | 1.885 | 0 | 10 | CDAE | null | COC[C@@H]1CCN(C[C@H]2CC[C@@H](C(F)(F)F)NC2)C1 | true | CCCC1CCC(CC2CCC(C(C)(C)C)CC2)C1 | C1CNCC(CN2CCCC2)C1 | 280.334 | 66.9927 | 1.8852 | 3 | 1 |
CC(C)CNC[C@H](C)CNC(=O)[C@@H]1CCC(=O)N1C(C)C | 1,391,922,207 | ATGKIVHJDCZMGX-KBPBESRZSA-N | 297.443 | 1.384 | 0 | 10 | CDAE | null | CC(C)CNC[C@H](C)CNC(=O)[C@@H]1CCC(=O)N1C(C)C | true | CC(C)CCCC(C)CCC(C)C1CCC(C)C1C(C)C | O=C1CCCN1 | 297.443 | 84.8854 | 1.3837 | 3 | 2 |
CC[C@@H](C)CN[C@@H](CO)CNC(=O)c1ccc(F)s1 | 1,369,369,901 | BOJPUEODPWOSIZ-NXEZZACHSA-N | 288.388 | 1.614 | 0 | 10 | CDAE | null | CC[C@@H](C)CN[C@@H](CO)CNC(=O)c1ccc(F)s1 | true | CCC(C)CCC(CC)CCC(C)C1CCC(C)C1 | c1ccsc1 | 288.388 | 74.9417 | 1.6136 | 4 | 3 |
O=C(CC1CC(C2CC2)C1)[C@]1(O)CCn2ccnc21 | 2,120,246,419 | JPHHARNBMREOME-MBRGGSNBSA-N | 260.337 | 1.87 | 0 | 10 | CDAE | null | O=C(CC1CC(C2CC2)C1)[C@]1(O)CCn2ccnc21 | true | CC(CC1CC(C2CC2)C1)C1(C)CCC2CCCC21 | O=C(CC1CC(C2CC2)C1)C1CCn2ccnc21 | 260.337 | 69.3028 | 1.8698 | 4 | 1 |
CN[C@H](CC[C@@H]1COCCO1)[C@@](C)(O)C[C@H]1CCCO1 | 1,916,726,746 | HZYFBSCRTXWITI-TUVASFSCSA-N | 287.4 | 1.09 | 0 | 10 | CDAE | null | CN[C@H](CC[C@@H]1COCCO1)[C@@](C)(O)C[C@H]1CCCO1 | true | CCC(CCC1CCCCC1)C(C)(C)CC1CCCC1 | C(CCC1CCCO1)CCC1COCCO1 | 287.4 | 76.8555 | 1.0901 | 5 | 2 |
CC[C@H](C)S(=O)(=O)N[C@@]12CCCN[C@H]1CCC2 | 1,948,911,846 | WXCBJQSYZZQCBW-SRVKXCTJSA-N | 260.403 | 1.379 | 0 | 10 | CDAE | null | CC[C@H](C)S(=O)(=O)N[C@@]12CCCN[C@H]1CCC2 | true | CCC(C)C(C)(C)CC12CCCCC1CCC2 | C1CNC2CCCC2C1 | 260.403 | 69.4152 | 1.379 | 3 | 2 |
CCOC(=O)COCCN[C@@H](CC)C(F)(F)F | 2,005,792,496 | NNAQGSSPWDPRNO-QMMMGPOBSA-N | 257.252 | 1.497 | 0 | 10 | CDAE | null | CCOC(=O)COCCN[C@@H](CC)C(F)(F)F | true | CCCC(C)CCCCCC(CC)C(C)(C)C | 257.252 | 55.5887 | 1.4966 | 4 | 1 | |
O=C(O)C1([C@H](O)[C@H]2CCC[C@@H](C(F)(F)F)C2)CNC1 | 2,108,522,350 | SUZCNTZGDAURCP-DJLDLDEBSA-N | 281.274 | 1.39 | 0 | 10 | CDAE | null | O=C(O)C1([C@H](O)[C@H]2CCC[C@@H](C(F)(F)F)C2)CNC1 | true | CC(C)C1(C(C)C2CCCC(C(C)(C)C)C2)CCC1 | C1CCC(CC2CNC2)CC1 | 281.274 | 60.4483 | 1.3902 | 3 | 3 |
C[C@H]1CCNC[C@@]1(C(=O)O)N1[C@@H]2C=CC[C@H]1CC2 | 2,323,669,885 | OTLMWSYWJRSLGC-KZVDOYCCSA-N | 250.342 | 1.232 | 0 | 10 | CDAE | null | C[C@H]1CCNC[C@@]1(C(=O)O)N1[C@H]2CC=C[C@@H]1CC2 | false | CC(C)C1(C2C3CCCC2CC3)CCCCC1C | C1=CC2CCC(C1)N2C1CCCNC1 | 250.342 | 69.4235 | 1.2321 | 3 | 2 |
C[C@@H]1CC[C@H](CC(=O)N(C)C2(C(=N)NO)CCCC2)O1 | 2,161,089,488 | PCXAZYJGGLCRJC-GHMZBOCLSA-N | 283.372 | 1.671 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CC(=O)N(C)C2(C(=N)NO)CCCC2)O1 | true | CCC(C)C1(C(C)C(C)CC2CCC(C)C2)CCCC1 | O=C(CC1CCCO1)NC1CCCC1 | 283.372 | 74.8039 | 1.67127 | 4 | 3 |
CC(C)(CCF)N1CC(=O)N2CCCC[C@@H]2C1=O | 2,071,363,528 | QKHHAENFVPHVPC-SNVBAGLBSA-N | 256.321 | 1.348 | 0 | 10 | CDAE | null | CC(C)(CCF)N1CC(=O)N2CCCC[C@@H]2C1=O | true | CCCC(C)(C)C1CC(C)C2CCCCC2C1C | O=C1NCC(=O)N2CCCCC12 | 256.321 | 65.736 | 1.3479 | 2 | 0 |
Cc1cc(C(=O)N2CC[C@@H](N)C23CCC3)cc(O)n1 | 2,227,789,065 | LUVSWTKXHCPGFN-LLVKDONJSA-N | 261.325 | 1.192 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2CC[C@@H](N)C23CCC3)cc(O)n1 | true | CC1CC(C)CC(C(C)C2CCC(C)C23CCC3)C1 | O=C(c1ccncc1)N1CCCC12CCC2 | 261.325 | 70.8497 | 1.19152 | 4 | 2 |
COc1ccc(C(=O)[C@@]23C[C@H]4CC[C@H](N4)[C@@H]2C3)nn1 | 2,330,584,597 | CGWPXMNAXOSZSB-MAGOMRGPSA-N | 259.309 | 1.199 | 0 | 10 | CDAE | null | COc1ccc(C(=O)[C@@]23C[C@H]4CC[C@H](N4)[C@@H]2C3)nn1 | true | CCC1CCC(C(C)C23CC4CCC(C4)C2C3)CC1 | O=C(c1cccnn1)C12CC3CCC(N3)C1C2 | 259.309 | 68.0172 | 1.1985 | 5 | 1 |
CO[C@H](C)[C@H](N)CCN(C)Cc1cc(Cl)cn1C | 2,051,478,336 | NVNIUKDGMVDJRU-ZWNOBZJWSA-N | 273.808 | 1.863 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](N)CCN(C)Cc1cc(Cl)cn1C | true | CCC(C)C(C)CCC(C)CC1CC(C)CC1C | c1cc[nH]c1 | 273.808 | 75.8204 | 1.8626 | 4 | 1 |
CCN(CC1CCCC1)C(=O)[C@@H](N)CCCCN | 1,866,336,050 | FNNLXPLCVDMEQV-ZDUSSCGKSA-N | 255.406 | 1.481 | 0 | 10 | CDAE | null | CCN(CC1CCCC1)C(=O)[C@@H](N)CCCCN | true | CCCCCC(C)C(C)C(CC)CC1CCCC1 | C1CCCC1 | 255.406 | 75.0928 | 1.4814 | 3 | 2 |
CCOc1nc(C(=O)NCC[C@@H](O)C(F)(F)F)co1 | 681,282,525 | WIQYKHRZGFYOOZ-SSDOTTSWSA-N | 282.218 | 1.116 | 0 | 10 | CDAE | null | CCOc1nc(C(=O)NCC[C@@H](O)C(F)(F)F)co1 | true | CCCC1CCC(C(C)CCCC(C)C(C)(C)C)C1 | c1cocn1 | 282.218 | 56.684 | 1.1164 | 5 | 2 |
CC(C)(CS(=O)(=O)Cc1cscn1)C(=O)O | 1,935,522,449 | LJYYLMJFPXNTLV-UHFFFAOYSA-N | 263.34 | 1.169 | 0 | 10 | CDAE | null | CC(C)(CS(=O)(=O)Cc1cscn1)C(=O)O | true | CC(C)C(C)(C)CC(C)(C)CC1CCCC1 | c1cscn1 | 263.34 | 61.0216 | 1.1687 | 5 | 1 |
O=C(N[C@H]1CCCC(F)(F)C1)N1CCC2(C1)OCCO2 | 769,190,036 | VPCBWCADBLKYSD-JTQLQIEISA-N | 290.31 | 1.723 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCCC(F)(F)C1)N1CCC2(C1)OCCO2 | true | CC(CC1CCCC(C)(C)C1)C1CCC2(CCCC2)C1 | O=C(NC1CCCCC1)N1CCC2(C1)OCCO2 | 290.31 | 66.5597 | 1.7227 | 3 | 1 |
CCN[C@@H](CN1CCC[C@H]1CF)c1cn(C)cn1 | 2,051,808,262 | SMIFZJVMZDCISM-AAEUAGOBSA-N | 254.353 | 1.505 | 0 | 10 | CDAE | null | CCN[C@@H](CN1CCC[C@H]1CF)c1cn(C)cn1 | true | CCCC(CC1CCCC1CC)C1CCC(C)C1 | c1nc(CCN2CCCC2)c[nH]1 | 254.353 | 70.1957 | 1.5046 | 4 | 1 |
CCC[C@H](NC)C(=O)NC[C@@H]1CC[C@H](COC)C1 | 2,061,428,798 | LONPVMLKQKJMGP-AGIUHOORSA-N | 256.39 | 1.553 | 0 | 10 | CDAE | null | CCC[C@H](NC)C(=O)NC[C@@H]1CC[C@H](COC)C1 | true | CCCC1CCC(CCC(C)C(CC)CCC)C1 | C1CCCC1 | 256.39 | 73.4724 | 1.5534 | 3 | 2 |
C[C@@H]1CNCC[C@H]1NC(=O)N1CC[C@@H]2CCCC[C@@H]21 | 581,189,577 | YEQBDSMBVLJYRD-RQJABVFESA-N | 265.401 | 1.959 | 0 | 10 | CDAE | null | C[C@@H]1CNCC[C@H]1NC(=O)N1CC[C@@H]2CCCC[C@@H]21 | true | CC1CCCCC1CC(C)C1CCC2CCCCC21 | O=C(NC1CCNCC1)N1CCC2CCCCC21 | 265.401 | 76.0394 | 1.9585 | 2 | 2 |
COCC(C)(C)COC[C@H]1CCNCC1(F)F | 1,942,569,549 | HVKDBRDJAFRDFW-SNVBAGLBSA-N | 251.317 | 1.92 | 0 | 10 | CDAE | null | COCC(C)(C)COC[C@H]1CCNCC1(F)F | true | CCCC(C)(C)CCCC1CCCCC1(C)C | C1CCNCC1 | 251.317 | 62.3997 | 1.9204 | 3 | 1 |
COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)CCC[C@@H](C)N | 87,695,519 | NDUWWWDKROEYHA-QJPTWQEYSA-N | 270.373 | 1.304 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)CCC[C@@H](C)N | true | CCC(C)C1CCCC1C(C)C(C)CCCC(C)C | C1CCNC1 | 270.373 | 73.4154 | 1.304 | 4 | 1 |
CN(CC1C[C@@H]2CC[C@H]2C1)C(=O)[C@H](N)c1cnn(C)c1 | 2,189,034,342 | YNHFVHSAYUBAEZ-SGMGOOAPSA-N | 276.384 | 1.315 | 0 | 10 | CDAE | null | CN(CC1C[C@@H]2CC[C@H]2C1)C(=O)[C@H](N)c1cnn(C)c1 | true | CC1CCC(C(C)C(C)C(C)CC2CC3CCC3C2)C1 | O=C(Cc1cn[nH]c1)NCC1CC2CCC2C1 | 276.384 | 76.7114 | 1.3145 | 4 | 1 |
C/C=C(\C)C(=O)N1C[C@@H](NC(=O)[C@@H](C)SC)[C@H](C)C1 | 1,281,739,494 | JFNHZMMKLNOUEF-HNXWAGICSA-N | 284.425 | 1.667 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)N1C[C@@H](C)[C@H](NC(=O)[C@@H](C)SC)C1 | false | CCC(C)C(C)CC1CC(C(C)C(C)CC)CC1C | C1CCNC1 | 284.425 | 80.0827 | 1.6672 | 3 | 1 |
CNCC1CCC(F)(CN(C)[C@H](C)CN(C)C)CC1 | 2,351,754,909 | MPCACHJRNSZBJJ-WLYUNCDWSA-N | 273.44 | 1.986 | 0 | 10 | CDAE | null | CNCC1CCC(F)(CN(C)[C@H](C)CN(C)C)CC1 | true | CCCC1CCC(C)(CC(C)C(C)CC(C)C)CC1 | C1CCCCC1 | 273.44 | 80.3697 | 1.9862 | 3 | 1 |
Cc1cnn(CCn2nnc(C(=O)O)c2C(F)F)c1 | 388,896,309 | LVQBQEVJJKEPFH-UHFFFAOYSA-N | 271.227 | 1.119 | 0 | 10 | CDAE | null | Cc1cnn(CCn2nnc(C(=O)O)c2C(F)F)c1 | true | CC1CCC(CCC2CCC(C(C)C)C2C(C)C)C1 | c1cnn(CCn2ccnn2)c1 | 271.227 | 58.9023 | 1.11902 | 6 | 1 |
COCc1cccc(NC(=O)[C@@H](C)N2CCNCC2)c1 | 49,512,510 | BOBRXMXBQNQGLD-GFCCVEGCSA-N | 277.368 | 1.065 | 0 | 10 | CDAE | null | COCc1cccc(NC(=O)[C@@H](C)N2CCNCC2)c1 | true | CCCC1CCCC(CC(C)C(C)C2CCCCC2)C1 | O=C(CN1CCNCC1)Nc1ccccc1 | 277.368 | 79.6894 | 1.0652 | 4 | 2 |
CC[C@@H](N)CS[C@]1(C(=O)O)C[C@H](CN)C12CCC2 | 2,327,053,943 | YEAPXTOIUJGISH-BREBYQMCSA-N | 272.414 | 1.429 | 0 | 10 | CDAE | null | CC[C@@H](N)CS[C@]1(C(=O)O)C[C@H](CN)C12CCC2 | true | CCC(C)CCC1(C(C)C)CC(CC)C12CCC2 | C1CC2(C1)CCC2 | 272.414 | 74.5366 | 1.4292 | 4 | 3 |
NN[C@H](c1ccc2c(c1)S(=O)(=O)CC2)[C@@H]1[C@H]2CC[C@H]21 | 2,137,519,688 | AELJVFZODLJCDR-UVLXDEKHSA-N | 278.377 | 1.177 | 0 | 10 | CDAE | null | NN[C@H](c1ccc2c(c1)S(=O)(=O)CC2)[C@H]1[C@@H]2CC[C@@H]21 | false | CCC(C1CCC2CCC(C)(C)C2C1)C1C2CCC21 | O=S1(=O)CCc2ccc(CC3C4CCC43)cc21 | 278.377 | 71.9669 | 1.1768 | 4 | 2 |
C[C@@H]1CN(C(=O)[C@@H](N)C2CC(F)(F)C2)CC[C@H]1N(C)C | 2,152,600,539 | GJBMUQSNCZXCAN-JLLWLGSASA-N | 289.37 | 1.158 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@H](N)C2CC(F)(F)C2)CC[C@H]1N(C)C | true | CC(C)C1CCC(C(C)C(C)C2CC(C)(C)C2)CC1C | O=C(CC1CCC1)N1CCCCC1 | 289.37 | 73.4824 | 1.1576 | 3 | 1 |
CCN(CC)[C@H](C)CNC(=O)[C@@H](O)c1ccccc1OC | 907,877,974 | XNKSCVGXGODMAX-DOMZBBRYSA-N | 294.395 | 1.575 | 0 | 10 | CDAE | null | CCN(CC)[C@H](C)CNC(=O)[C@@H](O)c1ccccc1OC | true | CCC(CC)C(C)CCC(C)C(C)C1CCCCC1CC | c1ccccc1 | 294.395 | 83.3465 | 1.5751 | 4 | 2 |
COC(=O)c1cc(N[C@H]2C[C@H](OC)[C@H](O)C2)ccc1N | 2,187,349,525 | WGOOZKQCPXOJFL-WQAKAFBOSA-N | 280.324 | 1.006 | 0 | 10 | CDAE | null | COC(=O)c1cc(N[C@@H]2C[C@@H](O)[C@@H](OC)C2)ccc1N | false | CCC(C)C1CC(CC2CC(C)C(CC)C2)CCC1C | c1ccc(NC2CCCC2)cc1 | 280.324 | 75.6424 | 1.0056 | 6 | 3 |
O=C(Nc1ccc(-c2cn[nH]c2)cc1)C12CC(CN1)C2 | 1,963,581,410 | OSLHPNWYXDFYFR-UHFFFAOYSA-N | 268.32 | 1.767 | 0 | 10 | CDAE | null | O=C(Nc1ccc(-c2cn[nH]c2)cc1)C12CC(CN1)C2 | true | CC(CC1CCC(C2CCCC2)CC1)C12CCC(C1)C2 | O=C(Nc1ccc(-c2cn[nH]c2)cc1)C12CC(CN1)C2 | 268.32 | 76.1111 | 1.7672 | 3 | 3 |
CCO[C@@H]1C[C@H](N[C@H]2CCCCNC2=O)[C@]1(C)CC | 251,325,879 | XIYKOEKOEZKMKE-XPCVCDNBSA-N | 268.401 | 1.838 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H](N[C@H]2CCCCNC2=O)[C@]1(C)CC | true | CCCC1CC(CC2CCCCCC2C)C1(C)CC | O=C1NCCCCC1NC1CCC1 | 268.401 | 76.0014 | 1.8384 | 3 | 2 |
CC(C)c1ncc(C(=O)N2C[C@@H](O)CC[C@H]2C)[nH]1 | 1,175,788,608 | ISGBMTGDLZRXMS-ZJUUUORDSA-N | 251.33 | 1.519 | 0 | 10 | CDAE | null | CC(C)c1ncc(C(=O)N2C[C@@H](O)CC[C@H]2C)[nH]1 | true | CC1CCC(C)C(C(C)C2CCC(C(C)C)C2)C1 | O=C(c1cnc[nH]1)N1CCCCC1 | 251.33 | 68.416 | 1.5185 | 3 | 2 |
COCCCN1CC[C@H](NC(=O)Cc2ccccc2)C1 | 1,490,549,359 | LNZYLOWSSFBUEL-HNNXBMFYSA-N | 276.38 | 1.456 | 0 | 10 | CDAE | null | COCCCN1CC[C@H](NC(=O)Cc2ccccc2)C1 | true | CCCCCC1CCC(CC(C)CC2CCCCC2)C1 | O=C(Cc1ccccc1)NC1CCNC1 | 276.38 | 79.6267 | 1.4561 | 3 | 1 |
O=C(CC1CC(C(F)F)C1)N[C@H](CCO)C(F)F | 1,926,963,246 | LCGRHSIQEVZEPS-KAVNDROISA-N | 271.254 | 1.8 | 0 | 10 | CDAE | null | O=C(CC1CC(C(F)F)C1)N[C@H](CCO)C(F)F | true | CCCC(CC(C)CC1CC(C(C)C)C1)C(C)C | C1CCC1 | 271.254 | 56.4725 | 1.8001 | 2 | 2 |
CCCCCCC(=O)NC1CN(Cc2cn(C)nc2C)C1 | 1,732,116,520 | LDLNXRLPEZQCGL-UHFFFAOYSA-N | 292.427 | 1.999 | 0 | 10 | CDAE | null | CCCCCCC(=O)NC1CN(Cc2cn(C)nc2C)C1 | true | CCCCCCC(C)CC1CC(CC2CC(C)CC2C)C1 | c1n[nH]cc1CN1CCC1 | 292.427 | 83.9117 | 1.99932 | 4 | 1 |
CCC[C@@](CN1CC[C@H](CN(C)C)C1)(NCC)C(=O)O | 2,207,741,986 | UBBGRCQCWQEVKT-HIFRSBDPSA-N | 285.432 | 1.103 | 0 | 10 | CDAE | null | CCC[C@@](CN1CC[C@H](CN(C)C)C1)(NCC)C(=O)O | true | CCCC(CCC)(CC1CCC(CC(C)C)C1)C(C)C | C1CCNC1 | 285.432 | 82.0525 | 1.1029 | 4 | 2 |
Cc1cnc([C@H](N)[C@]2(O)CC[C@@H](C)[C@H](C)C2)n1C | 2,317,612,219 | WLCGNVUGUOFYAK-KLTVKPSUSA-N | 251.374 | 1.916 | 0 | 10 | CDAE | null | Cc1cnc([C@H](N)[C@]2(O)CC[C@@H](C)[C@H](C)C2)n1C | true | CC1CCC(C)(C(C)C2CCC(C)C2C)CC1C | c1c[nH]c(CC2CCCCC2)n1 | 251.374 | 72.0022 | 1.91552 | 4 | 2 |
COC[C@]1(C)C[C@H]1[C@H](NN)c1csc(OC)n1 | 2,248,720,074 | KEHLDZGANBGDBJ-ARENWVFISA-N | 257.359 | 1.329 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@H]1[C@H](NN)c1csc(OC)n1 | true | CCCC1(C)CC1C(CC)C1CCC(CC)C1 | c1nc(CC2CC2)cs1 | 257.359 | 66.8201 | 1.3287 | 6 | 2 |
C[C@]12CNC[C@]1(C(=O)NC[C@@H]1CC13CCC(O)CC3)C2 | 2,165,503,099 | MNYLEYAVYCMCKZ-OKICJISOSA-N | 278.396 | 1.043 | 0 | 10 | CDAE | null | C[C@]12CNC[C@]1(C(=O)NC[C@@H]1CC13CCC(O)CC3)C2 | true | CC1CCC2(CC1)CC2CCC(C)C12CCCC1(C)C2 | O=C(NCC1CC12CCCCC2)C12CNCC1C2 | 278.396 | 76.0512 | 1.0434 | 3 | 3 |
CC(=O)N[C@H](CNC(=O)Cn1ccnc1)C1CCCCC1 | 1,416,521,003 | OVTHSOUZFVKXAK-CQSZACIVSA-N | 292.383 | 1.084 | 0 | 10 | CDAE | null | CC(=O)N[C@H](CNC(=O)Cn1ccnc1)C1CCCCC1 | true | CC(C)CC(CCC(C)CC1CCCC1)C1CCCCC1 | O=C(Cn1ccnc1)NCCC1CCCCC1 | 292.383 | 79.4164 | 1.0843 | 4 | 2 |
CO[C@H]1C[C@](N)(C(=O)NC[C@@]2(C)CCCCC2(F)F)C1 | 1,973,201,238 | DCUUAMCOIVSTGA-RTXFEEFZSA-N | 290.354 | 1.825 | 0 | 10 | CDAE | null | CO[C@H]1C[C@](N)(C(=O)NC[C@@]2(C)CCCCC2(F)F)C1 | true | CCC1CC(C)(C(C)CCC2(C)CCCCC2(C)C)C1 | O=C(NCC1CCCCC1)C1CCC1 | 290.354 | 71.4811 | 1.8245 | 3 | 2 |
O=C(O)[C@@]1(Oc2nc(Cl)nc3sccc23)CCNC1 | 2,128,192,680 | NNMNUSVNUDPVFQ-LLVKDONJSA-N | 299.739 | 1.54 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(Oc2nc(Cl)nc3sccc23)CCNC1 | true | CC1CC2CCCC2C(CC2(C(C)C)CCCC2)C1 | c1nc(OC2CCNC2)c2ccsc2n1 | 299.739 | 70.9065 | 1.5402 | 6 | 2 |
CN[C@H]([C@@H](O)c1ccccc1C)[C@H]1CCCS1(=O)=O | 2,100,382,061 | VEGMNUPWIMEBGY-RDBSUJKOSA-N | 283.393 | 1.194 | 0 | 10 | CDAE | null | CN[C@@H]([C@H]1CCCS1(=O)=O)[C@@H](O)c1ccccc1C | false | CCC(C(C)C1CCCCC1C)C1CCCC1(C)C | O=S1(=O)CCCC1CCc1ccccc1 | 283.393 | 75.7953 | 1.19362 | 4 | 2 |
CC(C)(C)OC[C@H](N)C(=O)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F | 2,045,448,982 | GRZHPCSBGFSMSP-JXUBOQSCSA-N | 261.312 | 1.989 | 0 | 10 | CDAE | null | CC(C)(C)OC[C@H](N)C(=O)[C@H]1C[C@@H]2[C@H](C1)C2(F)F | false | CC(CCC(C)(C)C)C(C)C1CC2C(C1)C2(C)C | C1CC2CC2C1 | 261.312 | 63.3384 | 1.9892 | 3 | 1 |
COc1ccc([C@@H](O)[C@H](N)CCSC)cc1OC | 697,098,417 | GTPHSXBMLHUTSX-ZWNOBZJWSA-N | 271.382 | 1.818 | 0 | 10 | CDAE | null | COc1ccc([C@@H](O)[C@H](N)CCSC)cc1OC | true | CCCCC(C)C(C)C1CCC(CC)C(CC)C1 | c1ccccc1 | 271.382 | 75.4802 | 1.8176 | 5 | 2 |
CC1(C)CN(C(=O)[C@@H]2CC23CC(N)C3)CC2(CCC2)O1 | 2,280,657,655 | TZLKXXAXOYGYJW-AVERBVTBSA-N | 278.396 | 1.674 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)[C@@H]2CC23CC(N)C3)CC2(CCC2)O1 | true | CC1CC2(C1)CC2C(C)C1CC(C)(C)CC2(CCC2)C1 | O=C(C1CC12CCC2)N1CCOC2(CCC2)C1 | 278.396 | 76.0754 | 1.6739 | 3 | 1 |
NC(=O)[C@H]1C[C@@H](NC(=O)N2C[C@H]3C[C@@]3(c3ccccc3)C2)C1 | 923,070,291 | UEBVNUHSILECOJ-CVGURMSBSA-N | 299.374 | 1.233 | 0 | 10 | CDAE | null | NC(=O)[C@H]1C[C@@H](NC(=O)N2C[C@H]3C[C@@]3(c3ccccc3)C2)C1 | true | CC(C)C1CC(CC(C)C2CC3CC3(C3CCCCC3)C2)C1 | O=C(NC1CCC1)N1CC2CC2(c2ccccc2)C1 | 299.374 | 82.0381 | 1.2334 | 2 | 2 |
c1c[nH]c(CN2CCN(CCS[C@H]3CCOC3)CC2)n1 | 1,966,219,087 | ORKKVEJHRZZDGY-ZDUSSCGKSA-N | 296.44 | 1.049 | 0 | 10 | CDAE | null | c1c[nH]c(CN2CCN(CCS[C@H]3CCOC3)CC2)n1 | true | C1CCC(CCCC2CCC(CC3CCCC3)CC2)C1 | c1c[nH]c(CN2CCN(CCSC3CCOC3)CC2)n1 | 296.44 | 81.9867 | 1.0494 | 5 | 1 |
Cc1ccc(S(=O)(=O)N2CC3(CC=CCO3)C2)c(N)c1 | 2,151,333,626 | XBFNBPMLJTWGIT-UHFFFAOYSA-N | 294.376 | 1.297 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)N2CC3(CC=CCO3)C2)c(N)c1 | true | CC1CCC(C(C)(C)C2CC3(CCCCC3)C2)C(C)C1 | O=S(=O)(c1ccccc1)N1CC2(CC=CCO2)C1 | 294.376 | 76.7902 | 1.29682 | 4 | 1 |
CCOC(=O)[C@@H]1CNC[C@H]1c1cc(F)c(F)cc1OC | 1,951,642,475 | XPVTYXPAZOJGHG-VHSXEESVSA-N | 285.29 | 1.84 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CNC[C@H]1c1cc(F)c(F)cc1OC | true | CCCC(C)C1CCCC1C1CC(C)C(C)CC1CC | c1ccc(C2CCNC2)cc1 | 285.29 | 68.6437 | 1.8395 | 4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.