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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)C[C@H](C)C(=O)NC[C@@H]1CCC[C@@H]2C[C@H]12 | 598,205,994 | DALQTWQLWXFFMJ-USZNOCQGSA-N | 253.342 | 1.738 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)C(=O)NC[C@@H]1CCC[C@@H]2C[C@@H]21 | false | CCC(C)CC(C)C(C)CCC1CCCC2CC12 | C1CCC2CC2C1 | 253.342 | 67.7447 | 1.738 | 3 | 1 |
CCN1CCN(C(=O)[C@]23C[C@@H]2CC[C@@H]3N)CC1(C)C | 1,970,349,993 | RSCOOBYBGXUMJE-SLEUVZQESA-N | 265.401 | 1.057 | 0 | 10 | CDAE | null | CCN1CCN(C(=O)[C@]23C[C@@H]2CC[C@@H]3N)CC1(C)C | true | CCC1CCC(C(C)C23CC2CCC3C)CC1(C)C | O=C(N1CCNCC1)C12CCCC1C2 | 265.401 | 75.6554 | 1.0565 | 3 | 1 |
N[C@@H]1C[C@H]2C[C@@]2(C(=O)Nc2ccnn2Cc2ccccc2)C1 | 872,259,114 | LPQJXYMOHXFPMZ-JJRVBVJISA-N | 296.374 | 1.997 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2C[C@@]2(C(=O)Nc2ccnn2Cc2ccccc2)C1 | true | CC1CC2CC2(C(C)CC2CCCC2CC2CCCCC2)C1 | O=C(Nc1ccnn1Cc1ccccc1)C12CCCC1C2 | 296.374 | 84.1501 | 1.9973 | 4 | 2 |
COc1cccc([C@H]2CCNc3c(C(N)=O)cnn32)c1 | 235,040,983 | TYSJLUCEWFFMSR-GFCCVEGCSA-N | 272.308 | 1.396 | 0 | 10 | CDAE | null | COc1cccc([C@H]2CCNc3c(C(N)=O)cnn32)c1 | true | CCC1CCCC(C2CCCC3C(C(C)C)CCC23)C1 | c1ccc(C2CCNc3ccnn32)cc1 | 272.308 | 74.9846 | 1.3956 | 5 | 2 |
CO[C@@H]1CCN([C@H](CN)c2cnco2)[C@@H]1C(C)C | 2,062,128,238 | JAAQVVCKYDWQTI-NQBHXWOUSA-N | 253.346 | 1.42 | 0 | 10 | CDAE | null | CO[C@@H]1CCN([C@H](CN)c2cnco2)[C@@H]1C(C)C | true | CCC1CCC(C(CC)C2CCCC2)C1C(C)C | c1ncc(CN2CCCC2)o1 | 253.346 | 69.0444 | 1.4197 | 5 | 1 |
CCC(=O)N1CCC[C@@H](CN(C)[C@H](C)C(=O)NC2CC2)C1 | 1,418,010,582 | BENONNPQUJPXGM-OLZOCXBDSA-N | 295.427 | 1.234 | 0 | 10 | CDAE | null | CCC(=O)N1CCC[C@@H](CN(C)[C@H](C)C(=O)NC2CC2)C1 | true | CCC(C)C1CCCC(CC(C)C(C)C(C)CC2CC2)C1 | O=C(CNCC1CCCNC1)NC1CC1 | 295.427 | 82.8517 | 1.2339 | 3 | 1 |
CCN[C@H](Cc1cc(F)cc(OC)c1)Cn1cnnc1 | 2,234,375,757 | QGNOYUWTOHMMES-CYBMUJFWSA-N | 278.331 | 1.647 | 0 | 10 | CDAE | null | CCN[C@H](Cc1cc(F)cc(OC)c1)Cn1cnnc1 | true | CCCC(CC1CCCC1)CC1CC(C)CC(CC)C1 | c1ccc(CCCn2cnnc2)cc1 | 278.331 | 74.1427 | 1.6466 | 5 | 1 |
CCOC1([C@H](Cc2ccn(C)n2)NN)CCCCCC1 | 97,668,174 | IMHSGMOUEMYPDC-AWEZNQCLSA-N | 280.416 | 1.924 | 0 | 10 | CDAE | null | CCOC1([C@H](Cc2ccn(C)n2)NN)CCCCCC1 | true | CCCC1(C(CC)CC2CCC(C)C2)CCCCCC1 | c1cc(CCC2CCCCCC2)n[nH]1 | 280.416 | 80.0821 | 1.924 | 5 | 2 |
CO[C@@H]1CCN(C[C@@H](C)P(C)(C)=O)C[C@H]1C(=O)O | 2,084,160,274 | BORXYHQPVAJHEK-GMTAPVOTSA-N | 277.301 | 1.419 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C[C@@H](C)P(C)(C)=O)C[C@H]1C(=O)O | true | CCC1CCC(CC(C)C(C)(C)C)CC1C(C)C | C1CCNCC1 | 277.301 | 71.8963 | 1.4191 | 4 | 1 |
O[C@H]1[C@H](n2cnc(C(F)(F)F)n2)COCC12CCC2 | 2,123,163,846 | CNUCUNMCYSXYPN-SFYZADRCSA-N | 277.246 | 1.399 | 0 | 10 | CDAE | null | O[C@H]1[C@H](n2cnc(C(F)(F)F)n2)COCC12CCC2 | true | CC1C(C2CCC(C(C)(C)C)C2)CCCC12CCC2 | c1ncn(C2COCC3(CCC3)C2)n1 | 277.246 | 57.1708 | 1.3994 | 5 | 1 |
O=C(O)[C@]12CCCC[C@@H]1CN(CCO[C@H]1CCOC1)C2 | 724,942,910 | JOFMRDCAYNIMIY-IPYPFGDCSA-N | 283.368 | 1.369 | 0 | 10 | CDAE | null | O=C(O)[C@]12CCCC[C@@H]1CN(CCO[C@H]1CCOC1)C2 | true | CC(C)C12CCCCC1CC(CCCC1CCCC1)C2 | C1CCC2CN(CCOC3CCOC3)CC2C1 | 283.368 | 73.6428 | 1.3687 | 4 | 1 |
CC(C)N1CC[C@@H](CCNC(=O)c2cnc(Cl)n2C)C1 | 1,418,894,755 | HTSXTJJDFZPGNV-LLVKDONJSA-N | 298.818 | 1.924 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@H](CCNC(=O)c2cnc(Cl)n2C)C1 | true | CC(C)C1CCC(CCCC(C)C2CCC(C)C2C)C1 | O=C(NCCC1CCNC1)c1cnc[nH]1 | 298.818 | 79.9842 | 1.9237 | 4 | 1 |
CC[C@H](OC)C(=O)N[C@@H](C)CNC(=O)C(C)=C1CCCC1 | 1,502,771,179 | AOAVMJAEDYCEPY-FZMZJTMJSA-N | 296.411 | 1.923 | 0 | 10 | CDAE | null | CC[C@H](OC)C(=O)N[C@@H](C)CNC(=O)C(C)=C1CCCC1 | true | CCC(CC)C(C)CC(C)CCC(C)C(C)C1CCCC1 | C=C1CCCC1 | 296.411 | 82.8704 | 1.9228 | 3 | 2 |
COc1ccnc(N[C@@H](C)C(=O)NCC(C)C)c1N | 2,227,168,775 | NKVNQCKLQMRSFN-VIFPVBQESA-N | 266.345 | 1.245 | 0 | 10 | CDAE | null | COc1ccnc(N[C@@H](C)C(=O)NCC(C)C)c1N | true | CCC1CCCC(CC(C)C(C)CCC(C)C)C1C | c1ccncc1 | 266.345 | 76.1338 | 1.245 | 5 | 3 |
Cc1ncncc1C(=O)N[C@@H](C(N)=S)C1CCCCC1 | 2,178,804,158 | KTKPQVPRAZEUBR-GFCCVEGCSA-N | 292.408 | 1.75 | 0 | 10 | CDAE | null | Cc1ncncc1C(=O)N[C@@H](C(N)=S)C1CCCCC1 | true | CC(C)C(CC(C)C1CCCCC1C)C1CCCCC1 | O=C(NCC1CCCCC1)c1cncnc1 | 292.408 | 81.3836 | 1.74982 | 4 | 2 |
COc1cncc(C(=O)NC[C@H](C)NCC2CCCC2)n1 | 1,418,283,523 | WQCFLKJESXTBHE-NSHDSACASA-N | 292.383 | 1.383 | 0 | 10 | CDAE | null | COc1cncc(C(=O)NC[C@H](C)NCC2CCCC2)n1 | true | CCC1CCCC(C(C)CCC(C)CCC2CCCC2)C1 | O=C(NCCNCC1CCCC1)c1cnccn1 | 292.383 | 80.3399 | 1.3833 | 5 | 2 |
CCN1CCC[C@@H](N2CC[C@H](N)C(C)(C)C2)CC1 | 306,051,179 | SKKYKMBLYAHXTM-KGLIPLIRSA-N | 253.434 | 1.92 | 0 | 10 | CDAE | null | CCN1CCC[C@@H](N2CC[C@H](N)C(C)(C)C2)CC1 | true | CCC1CCCC(C2CCC(C)C(C)(C)C2)CC1 | C1CCN(C2CCCNCC2)CC1 | 253.434 | 77.6994 | 1.92 | 3 | 1 |
CC(C)CCC(=O)NCCCNC(=O)C[C@H]1CCOC1 | 1,575,678,149 | LAJVBTZYMLGZPP-CYBMUJFWSA-N | 284.4 | 1.472 | 0 | 10 | CDAE | null | CC(C)CCC(=O)NCCCNC(=O)C[C@H]1CCOC1 | true | CC(C)CCC(C)CCCCCC(C)CC1CCCC1 | C1CCOC1 | 284.4 | 78.2514 | 1.4717 | 3 | 2 |
CO[C@](C)(CNC(=O)[C@@H]1[C@@H](N)[C@@H]2CCC[C@@H]12)C1CC1 | 2,330,429,684 | RWBIFNLVJLWGPV-DGMCESFYSA-N | 266.385 | 1.291 | 0 | 10 | CDAE | null | CO[C@](C)(CNC(=O)[C@@H]1[C@@H](N)[C@@H]2CCC[C@H]21)C1CC1 | false | CCC(C)(CCC(C)C1C(C)C2CCCC21)C1CC1 | O=C(NCCC1CC1)C1CC2CCCC21 | 266.385 | 73.4441 | 1.2911 | 3 | 2 |
CC1(C)NCCC[C@H]1OC[C@H]1CC2(CCOCC2)O1 | 1,887,816,949 | WBZNAIUGTZTRBG-CHWSQXEVSA-N | 269.385 | 1.872 | 0 | 10 | CDAE | null | CC1(C)NCCC[C@H]1OC[C@H]1CC2(CCOCC2)O1 | true | CC1(C)CCCCC1CCC1CC2(CCCCC2)C1 | C1CNCC(OCC2CC3(CCOCC3)O2)C1 | 269.385 | 73.3297 | 1.8717 | 4 | 1 |
CN(C)C1[C@H]2CN(c3nccc(C#N)c3Cl)C[C@H]12 | 384,916,677 | PABTWYDIKSEVNM-UWVGGRQHSA-N | 262.744 | 1.603 | 0 | 10 | CDAE | null | CN(C)C1[C@H]2CN(c3nccc(C#N)c3Cl)C[C@H]12 | true | CCC1CCCC(C2CC3C(C2)C3C(C)C)C1C | c1ccc(N2CC3CC3C2)nc1 | 262.744 | 70.63 | 1.60288 | 4 | 0 |
CN[C@@H](CS(=O)(=O)CC[C@H](C)OC)C1CCCCC1 | 2,336,897,247 | MLJHIVBEGFFHQQ-JSGCOSHPSA-N | 291.457 | 1.995 | 0 | 10 | CDAE | null | CN[C@@H](CS(=O)(=O)CC[C@H](C)OC)C1CCCCC1 | true | CCC(C)CCC(C)(C)CC(CC)C1CCCCC1 | C1CCCCC1 | 291.457 | 79.1645 | 1.9945 | 4 | 1 |
CC1(C)CC[C@@H](N2CCC[C@H](N3CCOCC3)C2)CN1 | 2,156,084,688 | LEQUJQPVIGUUQU-CABCVRRESA-N | 281.444 | 1.314 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](N2CCC[C@H](N3CCOCC3)C2)CN1 | true | CC1(C)CCC(C2CCCC(C3CCCCC3)C2)CC1 | C1CNCC(N2CCCC(N3CCOCC3)C2)C1 | 281.444 | 82.0907 | 1.3136 | 4 | 1 |
C[C@H](O)C(C)(C)NC(=O)Cc1ccc2c(c1)CCC2 | 167,095,317 | SSWLEGPRHMHAQN-NSHDSACASA-N | 261.365 | 1.993 | 0 | 10 | CDAE | null | C[C@H](O)C(C)(C)NC(=O)Cc1ccc2c(c1)CCC2 | true | CC(CC1CCC2CCCC2C1)CC(C)(C)C(C)C | c1ccc2c(c1)CCC2 | 261.365 | 76.0735 | 1.9934 | 2 | 2 |
C[C@@H]1CC(=O)NCCN1C[C@H]1C[C@@H]1C(F)(F)F | 2,012,986,405 | ADNYOKAPAFZJRG-HLTSFMKQSA-N | 250.264 | 1.395 | 0 | 10 | CDAE | null | C[C@@H]1CC(=O)NCCN1C[C@H]1C[C@@H]1C(F)(F)F | true | CC1CCCC(CC2CC2C(C)(C)C)C(C)C1 | O=C1CCN(CC2CC2)CCN1 | 250.264 | 56.3137 | 1.3952 | 2 | 1 |
C[C@@H]1NCC[C@@H]1C(=O)N[C@@H]1C(F)(F)C12CCCC2 | 2,036,243,011 | RLVAQMJLLDLORV-QXEWZRGKSA-N | 258.312 | 1.679 | 0 | 10 | CDAE | null | C[C@@H]1NCC[C@@H]1C(=O)N[C@@H]1C(F)(F)C12CCCC2 | true | CC1CCCC1C(C)CC1C(C)(C)C12CCCC2 | O=C(NC1CC12CCCC2)C1CCNC1 | 258.312 | 63.3504 | 1.6785 | 2 | 2 |
CCN(Cc1c(C)nn(C)c1OC)[C@H]1CCC[C@@H]1CN | 158,504,889 | BQGRTYJKKMZIAT-OCCSQVGLSA-N | 280.416 | 1.686 | 0 | 10 | CDAE | null | CCN(Cc1c(C)nn(C)c1OC)[C@H]1CCC[C@@H]1CN | true | CCC1CCCC1C(CC)CC1C(C)CC(C)C1CC | c1n[nH]cc1CNC1CCCC1 | 280.416 | 80.7644 | 1.68642 | 5 | 1 |
CSC1CC(CN(C)C(=O)c2c[nH]nc2C)C1 | 2,248,489,238 | WRPASCHLVWGLKF-UHFFFAOYSA-N | 253.371 | 1.932 | 0 | 10 | CDAE | null | CSC1CC(CN(C)C(=O)c2c[nH]nc2C)C1 | true | CCC1CC(CC(C)C(C)C2CCCC2C)C1 | O=C(NCC1CCC1)c1cn[nH]c1 | 253.371 | 70.3122 | 1.93172 | 3 | 1 |
C[C@@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnn[nH]1 | 1,956,690,777 | REKRFQHKQGCBCA-MNOVXSKESA-N | 295.387 | 1.855 | 0 | 10 | CDAE | null | C[C@@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnn[nH]1 | true | CC(CC1CCCC(C(C)CC(C)(C)C)C1)C1CCCC1 | c1nn[nH]c1CNC1CCCNC1 | 295.387 | 78.7624 | 1.8548 | 5 | 2 |
Cc1nc(C(=O)N(C)Cc2cnn(C(F)(F)F)c2)n[nH]1 | 2,175,131,934 | JZCXFCRARJEGMY-UHFFFAOYSA-N | 288.233 | 1.058 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N(C)Cc2cnn(C(F)(F)F)c2)n[nH]1 | true | CC1CCC(C(C)C(C)CC2CCC(C(C)(C)C)C2)C1 | O=C(NCc1cn[nH]c1)c1nc[nH]n1 | 288.233 | 60.4422 | 1.05812 | 5 | 1 |
CCN[C@@](C)(CCN(C)[C@H]1CCOC1)C(=O)OCC | 250,319,326 | UWSPLAUASKWYLZ-JSGCOSHPSA-N | 272.389 | 1.029 | 0 | 10 | CDAE | null | CCN[C@@](C)(CCN(C)[C@H]1CCOC1)C(=O)OCC | true | CCCC(C)C(C)(CCC)CCC(C)C1CCCC1 | C1CCOC1 | 272.389 | 75.1857 | 1.0285 | 5 | 1 |
C[C@H]([C@@H]1CCCN1)N1C(=O)Cc2sccc2C1=O | 2,258,873,310 | DKIOWIXKEKJIPX-SCZZXKLOSA-N | 264.35 | 1.414 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CCCN1)N1C(=O)Cc2sccc2C1=O | true | CC1CC2CCCC2C(C)C1C(C)C1CCCC1 | O=C1Cc2sccc2C(=O)N1CC1CCCN1 | 264.35 | 69.6862 | 1.4135 | 4 | 1 |
COCCOCC[C@H](CN)N(C)C[C@H]1C2C[C@@H]3C1[C@@H]3C2 | 2,190,999,755 | AJTCPFPWZMTVNW-YBTKQCQXSA-N | 282.428 | 1.201 | 0 | 10 | CDAE | null | COCCOCC[C@H](CN)N(C)C[C@H]1C2C[C@@H]3C1[C@@H]3C2 | true | CCCCCCCC(CC)C(C)CC1C2CC3C(C2)C13 | C1C2CC3C1C3C2 | 282.428 | 79.4684 | 1.2006 | 4 | 1 |
CCCc1ncc(N)c(=N[C@H](C)[C@@H]2CCCCO2)[nH]1 | 2,271,085,985 | MNJTUDAREOZONE-PWSUYJOCSA-N | 264.373 | 1.803 | 0 | 10 | CDAE | null | CCCc1ncc(N)c(=N[C@H](C)[C@@H]2CCCCO2)[nH]1 | true | CCCC1CCC(C)C(CC(C)C2CCCCC2)C1 | c1cc(=NCC2CCCCO2)[nH]cn1 | 264.373 | 75.6111 | 1.8027 | 4 | 2 |
CSC[C@@](C)(CN)OCCCc1nc(C)no1 | 2,007,320,764 | WSUJCGITPIDJNR-LLVKDONJSA-N | 259.375 | 1.408 | 0 | 10 | CDAE | null | CSC[C@@](C)(CN)OCCCc1nc(C)no1 | true | CCCC(C)(CC)CCCCC1CCC(C)C1 | c1ncon1 | 259.375 | 69.1494 | 1.40762 | 6 | 1 |
CCCOCCCSC(C)(C)[C@H](NC(C)=O)C(=O)O | 1,882,752,304 | UMBVQSTWPKJIEZ-LLVKDONJSA-N | 291.413 | 1.904 | 0 | 10 | CDAE | null | CCCOCCCSC(C)(C)[C@H](NC(C)=O)C(=O)O | true | CCCCCCCCC(C)(C)C(CC(C)C)C(C)C | 291.413 | 77.5045 | 1.9042 | 4 | 2 | |
CC(C)[C@H]1[C@@H](O)CCN1C(=O)[C@@H]1CCO[C@H](C)C1 | 2,062,794,211 | NEQZQEWDNGNWID-NDBYEHHHSA-N | 255.358 | 1.419 | 0 | 10 | CDAE | null | CC(C)[C@H]1[C@@H](O)CCN1C(=O)[C@@H]1CCO[C@H](C)C1 | true | CC1CCCC(C(C)C2CCC(C)C2C(C)C)C1 | O=C(C1CCOCC1)N1CCCC1 | 255.358 | 69.1008 | 1.4193 | 3 | 1 |
C[C@H]1CCN(C(=O)NC2(C)CC=CC2)[C@H](C(=O)O)C1 | 702,131,380 | JEPSHXSLKWPIQZ-QWRGUYRKSA-N | 266.341 | 1.99 | 0 | 10 | CDAE | null | C[C@H]1CCN(C(=O)NC2(C)CC=CC2)[C@H](C(=O)O)C1 | true | CC1CCC(C(C)CC2(C)CCCC2)C(C(C)C)C1 | O=C(NC1CC=CC1)N1CCCCC1 | 266.341 | 71.8385 | 1.9898 | 2 | 2 |
CCOC[C@](C)(N[C@H]1CO[C@@H](C2CC2)C1)C(=O)O | 2,324,380,180 | WHCYVTPAOPMUAE-WZRBSPASSA-N | 257.33 | 1.023 | 0 | 10 | CDAE | null | CCOC[C@](C)(N[C@H]1CO[C@@H](C2CC2)C1)C(=O)O | true | CCCCC(C)(CC1CCC(C2CC2)C1)C(C)C | C1COC(C2CC2)C1 | 257.33 | 66.5385 | 1.0233 | 4 | 2 |
C[C@H]1CCCCN1C(=O)CN1CCO[C@H](C(F)F)CC1 | 634,751,046 | KACSYILPORWNHC-RYUDHWBXSA-N | 290.354 | 1.743 | 0 | 10 | CDAE | null | C[C@H]1CCCCN1C(=O)CN1CCO[C@H](C(F)F)CC1 | true | CC(C)C1CCCC(CC(C)C2CCCCC2C)CC1 | O=C(CN1CCCOCC1)N1CCCCC1 | 290.354 | 71.827 | 1.7434 | 3 | 0 |
O=C1NC[C@H](c2sccc2Cl)[C@]12CCNC2 | 687,748,897 | MZLBJKNVRGIMJO-RDDDGLTNSA-N | 256.758 | 1.595 | 0 | 10 | CDAE | null | O=C1NC[C@H](c2sccc2Cl)[C@]12CCNC2 | true | CC1CCCC1C1CCC(C)C12CCCC2 | O=C1NCC(c2cccs2)C12CCNC2 | 256.758 | 64.9994 | 1.5946 | 3 | 2 |
OCC1(CN=c2nc3ccc(F)cn3[nH]2)CC(F)(F)C1 | 2,281,668,186 | BTNUFFQFMPRVQU-UHFFFAOYSA-N | 286.257 | 1.11 | 0 | 10 | CDAE | null | OCC1(CN=c2nc3ccc(F)cn3[nH]2)CC(F)(F)C1 | true | CCC1(CCC2CC3CCC(C)CC3C2)CC(C)(C)C1 | c1ccn2[nH]c(=NCC3CCC3)nc2c1 | 286.257 | 63.6305 | 1.11 | 4 | 2 |
C[C@@H]1[C@](C[C@H]2C[C@@H](F)C2)(OCCCN)CCS1(=O)=O | 2,352,474,273 | XXVUFJWSDNHMAC-NDBYEHHHSA-N | 293.404 | 1.436 | 0 | 10 | CDAE | null | C[C@@H]1[C@](C[C@H]2C[C@@H](F)C2)(OCCCN)CCS1(=O)=O | true | CCCCCC1(CC2CC(C)C2)CCC(C)(C)C1C | O=S1(=O)CCC(CC2CCC2)C1 | 293.404 | 72.4572 | 1.4358 | 4 | 1 |
COC1(OC)CC[C@H](C)C[C@H]1OCCOCCO | 2,043,732,122 | DPCQREDQMLNMGH-NWDGAFQWSA-N | 262.346 | 1.19 | 0 | 10 | CDAE | null | COC1(OC)CC[C@H](C)C[C@H]1OCCOCCO | true | CCCCCCCC1CC(C)CCC1(CC)CC | C1CCCCC1 | 262.346 | 67.4088 | 1.1896 | 5 | 1 |
Cc1ccsc1CNCCN1C[C@@H](C)CS1(=O)=O | 386,177,671 | IIEUQMPPULINNU-SNVBAGLBSA-N | 288.438 | 1.428 | 0 | 10 | CDAE | null | Cc1ccsc1CNCCN1C[C@@H](C)CS1(=O)=O | true | CC1CC(CCCCC2CCCC2C)C(C)(C)C1 | O=S1(=O)CCCN1CCNCc1cccs1 | 288.438 | 75.2865 | 1.42762 | 4 | 1 |
CN(CCc1nnn[nH]1)C(=O)C1CCCCCC1 | 95,294,181 | NPFLCUWCRXZKGT-UHFFFAOYSA-N | 251.334 | 1.171 | 0 | 10 | CDAE | null | CN(CCc1nnn[nH]1)C(=O)C1CCCCCC1 | true | CC(CCC1CCCC1)C(C)C1CCCCCC1 | O=C(NCCc1nnn[nH]1)C1CCCCCC1 | 251.334 | 66.7107 | 1.171 | 4 | 1 |
CO[C@H]1CC[C@@H](N(C)C(=O)[C@@H](N)CP(C)(C)=O)CC1 | 2,335,494,041 | YYLHRJRVRJDHGF-TUAOUCFPSA-N | 290.344 | 1.352 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@H](N(C)C(=O)[C@@H](N)CP(C)(C)=O)CC1 | true | CCC1CCC(C(C)C(C)C(C)CC(C)(C)C)CC1 | C1CCCCC1 | 290.344 | 78.1199 | 1.3524 | 4 | 1 |
Cc1cc(C)n(CCCN2C[C@@H](N)CC2(C)C)n1 | 2,050,384,128 | JHQGBIHNOUOFMJ-ZDUSSCGKSA-N | 250.39 | 1.702 | 0 | 10 | CDAE | null | Cc1cc(C)n(CCCN2C[C@@H](N)CC2(C)C)n1 | true | CC1CC(C)C(CCCC2CC(C)CC2(C)C)C1 | c1cnn(CCCN2CCCC2)c1 | 250.39 | 74.5624 | 1.70164 | 4 | 1 |
O=C(N(CC1CC1)C1COC1)[C@]12CCC[C@H]1NCC2 | 1,879,142,442 | VZUBFLMYBFSEMD-HIFRSBDPSA-N | 264.369 | 1.156 | 0 | 10 | CDAE | null | O=C(N(CC1CC1)C1COC1)[C@]12CCC[C@H]1NCC2 | true | CC(C(CC1CC1)C1CCC1)C12CCCC1CCC2 | O=C(N(CC1CC1)C1COC1)C12CCCC1NCC2 | 264.369 | 71.7357 | 1.156 | 3 | 1 |
COC(=O)[C@@]1(N)C[C@H](SCCN)CC(C)(C)C1 | 2,018,360,482 | PIKLCSVKRNLFOI-BXKDBHETSA-N | 260.403 | 1.128 | 0 | 10 | CDAE | null | COC(=O)[C@@]1(N)C[C@H](SCCN)CC(C)(C)C1 | true | CCCCC1CC(C)(C)CC(C)(C(C)CC)C1 | C1CCCCC1 | 260.403 | 71.8668 | 1.1275 | 5 | 2 |
CC(C)(C)OC(=O)N1C[C@@H]([C@H]2CNC(=O)N2)CC1(C)C | 1,883,251,828 | XFTQQMXEQFUEDA-VHSXEESVSA-N | 283.372 | 1.703 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1C[C@@H]([C@H]2CNC(=O)N2)CC1(C)C | true | CC1CCC(C2CC(C(C)CC(C)(C)C)C(C)(C)C2)C1 | O=C1NCC(C2CCNC2)N1 | 283.372 | 75.4484 | 1.7034 | 3 | 2 |
O=C(O)[C@@H]1CC(=O)N(c2cc3c(cc2Cl)OCO3)C1 | 48,363,083 | OOVJZIUBLFTUEJ-ZCFIWIBFSA-N | 283.667 | 1.506 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CC(=O)N(c2cc3c(cc2Cl)OCO3)C1 | true | CC(C)C1CC(C)C(C2CC3CCCC3CC2C)C1 | O=C1CCCN1c1ccc2c(c1)OCO2 | 283.667 | 65.6708 | 1.5062 | 4 | 1 |
CCCSC[C@@](C)(C(=O)O)N1C[C@@H](O)C[C@H](F)C1 | 2,323,863,621 | QTFHBPKGLLDEMQ-NHCYSSNCSA-N | 279.377 | 1.378 | 0 | 10 | CDAE | null | CCCSC[C@@](C)(C(=O)O)N1C[C@@H](O)C[C@H](F)C1 | true | CCCCCC(C)(C(C)C)C1CC(C)CC(C)C1 | C1CCNCC1 | 279.377 | 70.7496 | 1.3776 | 4 | 2 |
Cc1ncoc1C(=O)N(CCCC(=O)O)C(C)C | 159,329,461 | XNMAZFNNWSULIA-UHFFFAOYSA-N | 254.286 | 1.698 | 0 | 10 | CDAE | null | Cc1ncoc1C(=O)N(CCCC(=O)O)C(C)C | true | CC(C)CCCC(C(C)C)C(C)C1CCCC1C | c1cocn1 | 254.286 | 64.2823 | 1.69842 | 4 | 1 |
CCN[C@H]1CC[C@@H]1CNC(=O)c1nc(C)oc1C | 2,053,087,274 | QEIUQCIZIPYCCM-MNOVXSKESA-N | 251.33 | 1.409 | 0 | 10 | CDAE | null | CCN[C@H]1CC[C@@H]1CNC(=O)c1nc(C)oc1C | true | CCCC1CCC1CCC(C)C1CC(C)CC1C | O=C(NCC1CCC1)c1cocn1 | 251.33 | 68.4989 | 1.40934 | 4 | 2 |
CCCc1nc2c(n1[C@H](C)c1nccn1C)CCNC2 | 2,181,602,867 | BMOFCRMUWCRQHC-LLVKDONJSA-N | 273.384 | 1.824 | 0 | 10 | CDAE | null | CCCc1nc2c(n1[C@H](C)c1nccn1C)CCNC2 | true | CCCC1CC2CCCCC2C1C(C)C1CCCC1C | c1c[nH]c(Cn2cnc3c2CCNC3)n1 | 273.384 | 78.6537 | 1.8241 | 5 | 1 |
C[C@@H]1C[C@@]1(NC(=O)c1ccn(C2CCC2)n1)C(=O)O | 2,130,238,779 | JRVBDUDDHZZPHU-OQPBUACISA-N | 263.297 | 1.201 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@]1(NC(=O)c1ccn(C2CCC2)n1)C(=O)O | true | CC(CC1(C(C)C)CC1C)C1CCC(C2CCC2)C1 | O=C(NC1CC1)c1ccn(C2CCC2)n1 | 263.297 | 66.729 | 1.2011 | 4 | 2 |
NCCc1cccc(N2CC[C@@H]3[C@H](C2)C3(F)F)n1 | 2,061,243,258 | VEPJMONTZZAUSV-MNOVXSKESA-N | 253.296 | 1.674 | 0 | 10 | CDAE | null | NCCc1cccc(N2CC[C@@H]3[C@H](C2)C3(F)F)n1 | true | CCCC1CCCC(C2CCC3C(C2)C3(C)C)C1 | c1ccc(N2CCC3CC3C2)nc1 | 253.296 | 65.7524 | 1.6742 | 3 | 1 |
Cn1cnc2ncnc(N[C@H]3CNCC(C)(C)C3)c21 | 2,271,510,439 | VLKOBZDAAXOZQT-SECBINFHSA-N | 260.345 | 1.163 | 0 | 10 | CDAE | null | Cn1cnc2ncnc(N[C@H]3CNCC(C)(C)C3)c21 | true | CC1CCC2CCCC(CC3CCCC(C)(C)C3)C12 | c1nc(NC2CCCNC2)c2[nH]cnc2n1 | 260.345 | 74.9824 | 1.1633 | 6 | 2 |
O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1O[C@H]1CCC[C@@H]2C[C@H]12 | 2,312,082,181 | JLUOTQNNQPODFC-KSSRBEKFSA-N | 251.37 | 1.551 | 0 | 10 | CDAE | null | O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1O[C@H]1CCC[C@@H]2C[C@@H]21 | false | CC1CC2CCCC2CC1CC1CCCC2CC12 | C1CC2CC2C(OC2CCC3CNCC3C2)C1 | 251.37 | 69.1995 | 1.5505 | 3 | 2 |
C[C@@H]1CNC[C@]1(Nc1ccc2sncc2c1)C(=O)O | 2,348,988,030 | AIGIXBGVOJCUNO-AMIZOPFISA-N | 277.349 | 1.771 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@]1(Nc1ccc2sncc2c1)C(=O)O | true | CC(C)C1(CC2CCC3CCCC3C2)CCCC1C | c1cc2sncc2cc1NC1CCNC1 | 277.349 | 75.6432 | 1.7709 | 5 | 3 |
CCN[C@H](CN1C(=O)[C@H]2C[C@H]2C1=O)C1CC2(CC2)C1 | 2,138,921,392 | GKJLIQFHPQECNA-GRYCIOLGSA-N | 262.353 | 1.16 | 0 | 10 | CDAE | null | CCN[C@H](CN1C(=O)[C@H]2C[C@H]2C1=O)C1CC2(CC2)C1 | true | CCCC(CC1C(C)C2CC2C1C)C1CC2(CC2)C1 | O=C1C2CC2C(=O)N1CCC1CC2(CC2)C1 | 262.353 | 70.1727 | 1.1596 | 3 | 1 |
CN(C)C(=O)N1CCC[C@H](NC2=NCCCS2)C1 | 2,260,287,095 | GMDXXPOFPZZFHB-JTQLQIEISA-N | 270.402 | 1.215 | 0 | 10 | CDAE | null | CN(C)C(=O)N1CCC[C@H](NC2=NCCCS2)C1 | true | CC(C)C(C)C1CCCC(CC2CCCCC2)C1 | C1CN=C(NC2CCCNC2)SC1 | 270.402 | 76.1907 | 1.2149 | 4 | 1 |
CN(Cc1nn[nH]n1)C(=O)CSc1ccc(F)c(F)c1 | 706,334,596 | LUAOFNXCWHCXBA-UHFFFAOYSA-N | 299.306 | 1.229 | 0 | 10 | CDAE | null | CN(Cc1nn[nH]n1)C(=O)CSc1ccc(F)c(F)c1 | true | CC(CCC1CCC(C)C(C)C1)C(C)CC1CCCC1 | O=C(CSc1ccccc1)NCc1nn[nH]n1 | 299.306 | 67.7337 | 1.2286 | 5 | 1 |
Cn1nc(OC[C@@H]2C[C@H]2c2ccccc2)nc1CO | 2,135,993,148 | NXJYGLSMUDXKQP-RYUDHWBXSA-N | 259.309 | 1.49 | 0 | 10 | CDAE | null | Cn1nc(OC[C@@H]2C[C@H]2c2ccccc2)nc1CO | true | CCC1CC(CCC2CC2C2CCCCC2)CC1C | c1ccc(C2CC2COc2nc[nH]n2)cc1 | 259.309 | 69.7108 | 1.4899 | 5 | 1 |
CC[C@]1([C@@H]2CCOC2)N[C@H](C[C@@H]2CCCO2)CO1 | 1,926,661,241 | YTGHUPCOLKWQMY-MQYQWHSLSA-N | 255.358 | 1.687 | 0 | 10 | CDAE | null | CC[C@]1([C@@H]2CCOC2)N[C@H](C[C@@H]2CCCO2)CO1 | true | CCC1(C2CCCC2)CCC(CC2CCCC2)C1 | C1COC(CC2COC(C3CCOC3)N2)C1 | 255.358 | 68.4147 | 1.6867 | 4 | 1 |
CCCc1nc(NC)c(C)c(OCCS(C)(=O)=O)n1 | 2,133,371,556 | JRFUVOIHIQVLJB-UHFFFAOYSA-N | 287.385 | 1.203 | 0 | 10 | CDAE | null | CCCc1nc(NC)c(C)c(OCCS(C)(=O)=O)n1 | true | CCCC1CC(CC)C(C)C(CCCC(C)(C)C)C1 | c1cncnc1 | 287.385 | 75.5165 | 1.20262 | 6 | 1 |
CN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)[C@@H](CCN)C(F)F | 2,058,224,394 | ZDEXFZXLEHBKTG-ZRUFSTJUSA-N | 260.328 | 1.864 | 0 | 10 | CDAE | null | CN(C(=O)[C@H]1[C@@H]2CCCC[C@@H]21)[C@@H](CCN)C(F)F | false | CCCC(C(C)C)C(C)C(C)C1C2CCCCC21 | C1CCC2CC2C1 | 260.328 | 65.1714 | 1.8635 | 2 | 1 |
CCOc1cccc(CN2CC[C@H](CO)[C@H](N)C2)c1 | 2,122,333,010 | AYUSKMDGPIQYTM-UKRRQHHQSA-N | 264.369 | 1.227 | 0 | 10 | CDAE | null | CCOc1cccc(CN2CC[C@H](CO)[C@H](N)C2)c1 | true | CCCC1CCCC(CC2CCC(CC)C(C)C2)C1 | c1ccc(CN2CCCCC2)cc1 | 264.369 | 76.0562 | 1.2268 | 4 | 2 |
N[C@@H](CC(=O)O)C(=O)N[C@H]1CCCC2(CCC2)C1 | 2,041,293,716 | QZYYVKPTBLZWBC-UWVGGRQHSA-N | 254.33 | 1.018 | 0 | 10 | CDAE | null | N[C@@H](CC(=O)O)C(=O)N[C@H]1CCCC2(CCC2)C1 | true | CC(C)CC(C)C(C)CC1CCCC2(CCC2)C1 | C1CCC2(CC1)CCC2 | 254.33 | 66.9109 | 1.0175 | 3 | 3 |
CCc1cc(C(=O)[C@@H](O)[C@]2(CC)CCCCO2)n(C)n1 | 2,192,362,978 | KHPOYAWEWSXXNQ-CABCVRRESA-N | 280.368 | 1.875 | 0 | 10 | CDAE | null | CCc1cc(C(=O)[C@@H](O)[C@]2(CC)CCCCO2)n(C)n1 | true | CCC1CC(C)C(C(C)C(C)C2(CC)CCCCC2)C1 | O=C(CC1CCCCO1)c1ccn[nH]1 | 280.368 | 75.7483 | 1.8754 | 5 | 1 |
C1CC[C@@H](c2n[nH]c(=NC[C@@H]3[C@H]4CNC[C@H]43)s2)OC1 | 2,140,158,128 | KVTIRDLXEGCTOO-ZDCRXTMVSA-N | 280.397 | 1.079 | 0 | 10 | CDAE | null | C1CC[C@@H](c2n[nH]c(=NC[C@@H]3[C@H]4CNC[C@@H]34)s2)OC1 | false | C1CCC(C2CCC(CCC3C4CCCC43)C2)CC1 | C1CCC(c2n[nH]c(=NCC3C4CNCC34)s2)OC1 | 280.397 | 72.7784 | 1.0789 | 5 | 2 |
CC(C)(C)n1cc(CN[C@@H]2CCCNC23CC3)nn1 | 2,135,896,467 | GJZJUPJLVMBMDP-GFCCVEGCSA-N | 263.389 | 1.407 | 0 | 10 | CDAE | null | CC(C)(C)n1cc(CN[C@@H]2CCCNC23CC3)nn1 | true | CC(C)(C)C1CCC(CCC2CCCCC23CC3)C1 | c1[nH]nnc1CNC1CCCNC12CC2 | 263.389 | 74.8474 | 1.4073 | 5 | 2 |
CCSCCCNc1ncnc2ncn(C)c12 | 2,250,024,756 | FBDLLWVCELYDNK-UHFFFAOYSA-N | 251.359 | 1.918 | 0 | 10 | CDAE | null | CCSCCCNc1ncnc2ncn(C)c12 | true | CCCCCCCC1CCCC2CCC(C)C12 | c1ncc2[nH]cnc2n1 | 251.359 | 72.4097 | 1.9184 | 6 | 1 |
C[C@H]1CCOCCN1C(=O)CNC(=O)c1cccc(F)c1 | 362,470,868 | FXNRDAFITZBVGO-NSHDSACASA-N | 294.326 | 1.193 | 0 | 10 | CDAE | null | C[C@H]1CCOCCN1C(=O)CNC(=O)c1cccc(F)c1 | true | CC1CCCC(C(C)CCC(C)C2CCCCCC2C)C1 | O=C(NCC(=O)N1CCCOCC1)c1ccccc1 | 294.326 | 75.3442 | 1.1929 | 3 | 1 |
C[C@@H]1CC[C@@H](N)CN1C(=O)Cc1ccc2c(c1)CCO2 | 1,971,411,070 | MCCXOIUATHNAJA-BXUZGUMPSA-N | 274.364 | 1.502 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](N)CN1C(=O)Cc1ccc2c(c1)CCO2 | true | CC1CCC(C)C(C(C)CC2CCC3CCCC3C2)C1 | O=C(Cc1ccc2c(c1)CCO2)N1CCCCC1 | 274.364 | 77.7294 | 1.5022 | 3 | 1 |
C[C@H](CN(C)[C@]1(C(=O)O)CCN[C@H](C)[C@H]1C)C1CC1 | 2,350,394,043 | VDCABPLSFCBBCE-RTWAVKEYSA-N | 268.401 | 1.806 | 0 | 10 | CDAE | null | C[C@H](CN(C)[C@]1(C(=O)O)CCN[C@H](C)[C@H]1C)C1CC1 | true | CC(CC(C)C1(C(C)C)CCCC(C)C1C)C1CC1 | C1CC(NCCC2CC2)CCN1 | 268.401 | 76.1305 | 1.8056 | 3 | 2 |
O=C(O)[C@H]1CCCCCCN1C(=O)c1cnccc1O | 312,240,948 | HWOPHVCEAOZRCT-LLVKDONJSA-N | 278.308 | 1.647 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCCCCCN1C(=O)c1cnccc1O | true | CC(C)C1CCCCCCC1C(C)C1CCCCC1C | O=C(c1cccnc1)N1CCCCCCC1 | 278.308 | 71.4471 | 1.6467 | 4 | 2 |
C1C[C@H]2C[C@@H](CNC3CC([C@@H]4CCOC4)C3)[C@@H](C1)N2 | 2,277,724,222 | KBZOBEUINTVHDL-OHGCQNEASA-N | 264.413 | 1.922 | 0 | 10 | CDAE | null | C1C[C@H]2C[C@@H](CNC3CC([C@@H]4CCOC4)C3)[C@@H](C1)N2 | true | C1CCC(C2CC(CCC3CC4CCCC3C4)C2)C1 | C1CC2CC(CNC3CC(C4CCOC4)C3)C(C1)N2 | 264.413 | 76.1104 | 1.9217 | 3 | 2 |
CCN1CC(=O)N(CC(C)(C)N2CCC(OC)CC2)C1=O | 777,640,694 | ILCKPINNSHBNOR-UHFFFAOYSA-N | 297.399 | 1.16 | 0 | 10 | CDAE | null | CCN1CC(=O)N(CC(C)(C)N2CCC(OC)CC2)C1=O | true | CCC1CCC(C(C)(C)CC2C(C)CC(CC)C2C)CC1 | O=C1CNC(=O)N1CCN1CCCCC1 | 297.399 | 80.039 | 1.1599 | 4 | 0 |
CN(C[C@H](N)c1ccccc1)C[C@@]1(F)CCOC1 | 2,222,368,481 | FZGOKCSJDIENAJ-KBPBESRZSA-N | 252.333 | 1.747 | 0 | 10 | CDAE | null | CN(C[C@H](N)c1ccccc1)C[C@@]1(F)CCOC1 | true | CC(CC(C)C1CCCCC1)CC1(C)CCCC1 | c1ccc(CCNCC2CCOC2)cc1 | 252.333 | 70.1424 | 1.7468 | 3 | 1 |
CC(C)Oc1cnc(N2C[C@H]3CCC[C@]3(N)C2)nc1 | 1,893,716,055 | GMFVRXOOQNAUDD-RISCZKNCSA-N | 262.357 | 1.581 | 0 | 10 | CDAE | null | CC(C)Oc1cnc(N2C[C@H]3CCC[C@]3(N)C2)nc1 | true | CC(C)CC1CCC(C2CC3CCCC3(C)C2)CC1 | c1cnc(N2CC3CCCC3C2)nc1 | 262.357 | 74.2684 | 1.5814 | 5 | 1 |
CCc1onc(C)c1C(=O)NCc1ccnc(N(C)C)n1 | 344,525,814 | DQZNLQDFEFBRDK-UHFFFAOYSA-N | 289.339 | 1.331 | 0 | 10 | CDAE | null | CCc1onc(C)c1C(=O)NCc1ccnc(N(C)C)n1 | true | CCC1CCC(C)C1C(C)CCC1CCCC(C(C)C)C1 | O=C(NCc1ccncn1)c1cnoc1 | 289.339 | 78.1472 | 1.33142 | 6 | 1 |
CCn1cc(S(=O)(=O)NC(C)(C)C)cc1CO | 88,885,122 | CJWOAJNTIRJTJI-UHFFFAOYSA-N | 260.359 | 1.077 | 0 | 10 | CDAE | null | CCn1cc(S(=O)(=O)NC(C)(C)C)cc1CO | true | CCC1CC(C(C)(C)CC(C)(C)C)CC1CC | c1cc[nH]c1 | 260.359 | 66.1033 | 1.0771 | 4 | 2 |
CO[C@@H]1CCCCC[C@H]1NC(=O)[C@]1(N)C[C@H]2CC[C@H]1C2 | 2,283,927,461 | ASMBNYOLMNXPCZ-JAAXMTQOSA-N | 280.412 | 1.968 | 0 | 10 | CDAE | null | CO[C@@H]1CCCCC[C@H]1NC(=O)[C@]1(N)C[C@H]2CC[C@H]1C2 | true | CCC1CCCCCC1CC(C)C1(C)CC2CCC1C2 | O=C(NC1CCCCCC1)C1CC2CCC1C2 | 280.412 | 78.1791 | 1.9678 | 3 | 2 |
Cn1cc(-c2cnc([C@@H](N)c3ccccc3)[nH]2)cn1 | 44,497,026 | MOIGLJQVBYRSOU-ZDUSSCGKSA-N | 253.309 | 1.858 | 0 | 10 | CDAE | null | Cn1cc(-c2cnc([C@@H](N)c3ccccc3)[nH]2)cn1 | true | CC1CCC(C2CCC(C(C)C3CCCCC3)C2)C1 | c1ccc(Cc2ncc(-c3cn[nH]c3)[nH]2)cc1 | 253.309 | 73.2621 | 1.8583 | 4 | 2 |
C[C@@H](F)[C@@H](N)C(=O)Nc1ccc(C(F)(F)F)nc1 | 2,069,847,507 | SOINSDKIYQZCRJ-SVGQVSJJSA-N | 265.21 | 1.724 | 0 | 10 | CDAE | null | C[C@@H](F)[C@@H](N)C(=O)Nc1ccc(C(F)(F)F)nc1 | true | CC(C)C(C)C(C)CC1CCC(C(C)(C)C)CC1 | c1ccncc1 | 265.21 | 56.4141 | 1.7242 | 3 | 2 |
CCOC[C@](CN)(OC1C[C@H](C)C[C@@H](C)C1)C(=O)O | 1,919,370,964 | GXURHYLOUBFVRF-GYSYKLTISA-N | 273.373 | 1.646 | 0 | 10 | CDAE | null | CCOC[C@](CN)(OC1C[C@H](C)C[C@@H](C)C1)C(=O)O | true | CCCCC(CC)(CC1CC(C)CC(C)C1)C(C)C | C1CCCCC1 | 273.373 | 72.9662 | 1.6463 | 4 | 2 |
O=C1C(Cl)=C(Cl)C(=O)N1[C@H]1[C@H]2OCCC[C@@H]21 | 2,210,197,605 | VYOXOSAYNNXGAM-VXFFBNABSA-N | 262.092 | 1.222 | 0 | 10 | CDAE | null | O=C1C(Cl)=C(Cl)C(=O)N1[C@@H]1[C@H]2CCCO[C@@H]21 | false | CC1C(C)C(C)C(C2C3CCCCC32)C1C | O=C1C=CC(=O)N1C1C2CCCOC21 | 262.092 | 56.837 | 1.2218 | 3 | 0 |
C1C[C@H](CCNC[C@@H]2[C@H]3NCCO[C@H]23)[C@H]2C[C@H]2C1 | 2,310,411,500 | XZANTGKRWPEJFV-BXLXJSPXSA-N | 250.386 | 1.389 | 0 | 10 | CDAE | null | C1C[C@H](CCNC[C@@H]2[C@H]3NCCO[C@H]23)[C@H]2C[C@H]2C1 | true | C(CCC1C2CCCCC12)CC1CCCC2CC12 | C1CC(CCNCC2C3NCCOC23)C2CC2C1 | 250.386 | 71.4454 | 1.3891 | 3 | 2 |
O=C1NCCN([C@H]2CCNCc3ccccc32)C12CC2 | 2,188,557,879 | QJUIAUKLROLIGG-AWEZNQCLSA-N | 271.364 | 1.185 | 0 | 10 | CDAE | null | O=C1NCCN([C@H]2CCNCc3ccccc32)C12CC2 | true | CC1CCCC(C2CCCCC3CCCCC32)C12CC2 | O=C1NCCN(C2CCNCc3ccccc32)C12CC2 | 271.364 | 77.1874 | 1.1854 | 3 | 2 |
C[C@@H]1CC(=O)CN(C(=O)c2cnc(Cl)n2C)C1 | 1,944,218,008 | DYPSQJNKTXSYLC-SSDOTTSWSA-N | 255.705 | 1.125 | 0 | 10 | CDAE | null | C[C@@H]1CC(=O)CN(C(=O)c2cnc(Cl)n2C)C1 | true | CC1CC(C)CC(C(C)C2CCC(C)C2C)C1 | O=C1CCCN(C(=O)c2cnc[nH]2)C1 | 255.705 | 62.9095 | 1.1246 | 4 | 0 |
CN(C(=O)C(C)(C)CCF)[C@@]1(C(=O)O)CCOC1 | 2,071,390,730 | QVEVWUVOMHTTHG-LBPRGKRZSA-N | 261.293 | 1.074 | 0 | 10 | CDAE | null | CN(C(=O)C(C)(C)CCF)[C@@]1(C(=O)O)CCOC1 | true | CCCC(C)(C)C(C)C(C)C1(C(C)C)CCCC1 | C1CCOC1 | 261.293 | 62.9458 | 1.0743 | 3 | 1 |
CC[C@H](N)c1ccc(N2CC(n3cccn3)C2)nc1 | 2,126,644,368 | SLDDMAFKIWFHPJ-ZDUSSCGKSA-N | 257.341 | 1.749 | 0 | 10 | CDAE | null | CC[C@H](N)c1ccc(N2CC(n3cccn3)C2)nc1 | true | CCC(C)C1CCC(C2CC(C3CCCC3)C2)CC1 | c1ccc(N2CC(n3cccn3)C2)nc1 | 257.341 | 74.9334 | 1.7492 | 5 | 1 |
CCC[C@]1(O)CCN(c2ncc(C(=N)N)s2)C1 | 2,253,258,622 | SEJIVUJLBNHDCP-NSHDSACASA-N | 254.359 | 1.168 | 0 | 10 | CDAE | null | CCC[C@]1(O)CCN(c2ncc(C(=N)N)s2)C1 | true | CCCC1(C)CCC(C2CCC(C(C)C)C2)C1 | c1csc(N2CCCC2)n1 | 254.359 | 69.8179 | 1.16847 | 5 | 3 |
COC[C@]1(CN=[S@](N)(=O)C(C)(C)C)CCCO1 | 1,941,847,123 | OUCLNVSTTICKAM-DIFFPNOSSA-N | 264.391 | 1.322 | 0 | 10 | CDAE | null | COC[C@]1(CN=[S@](N)(=O)C(C)(C)C)CCCO1 | true | CCCC1(CCC(C)(C)C(C)(C)C)CCCC1 | C1CCOC1 | 264.391 | 69.1708 | 1.3222 | 4 | 1 |
CN(C(=O)N(CC(=O)O)[C@@H]1CCOC1)[C@@H]1CC1(C)C | 2,272,419,119 | PTAAZLBMNYMCKA-NXEZZACHSA-N | 270.329 | 1.012 | 0 | 10 | CDAE | null | CN(C(=O)N(CC(=O)O)[C@@H]1CCOC1)[C@@H]1CC1(C)C | true | CC(C)CC(C1CCCC1)C(C)C(C)C1CC1(C)C | O=C(NC1CC1)NC1CCOC1 | 270.329 | 68.9108 | 1.0122 | 3 | 1 |
Cc1nc(C(=O)c2ccc(Br)c(C)n2)n(C)n1 | 1,924,872,439 | PBKZKOYLPJAKFI-UHFFFAOYSA-N | 295.14 | 1.82 | 0 | 10 | CDAE | null | Cc1nc(C(=O)c2ccc(Br)c(C)n2)n(C)n1 | true | CC1CC(C)C(C(C)C2CCC(C)C(C)C2)C1 | O=C(c1ccccn1)c1ncn[nH]1 | 295.14 | 65.8465 | 1.82044 | 5 | 0 |
COCCNCc1cc(C)ccc1OC[C@@H](O)COC | 69,053,995 | RVVAGCUZTOSDGO-AWEZNQCLSA-N | 283.368 | 1.117 | 0 | 10 | CDAE | null | COCCNCc1cc(C)ccc1OC[C@@H](O)COC | true | CCCCCCC1CC(C)CCC1CCC(C)CCC | c1ccccc1 | 283.368 | 78.1395 | 1.11712 | 5 | 2 |
CCc1nc(=N)[nH]cc1C(=O)Nc1cnn(C2CCC2)c1 | 2,062,997,752 | RWNASNYEYNLREM-UHFFFAOYSA-N | 286.339 | 1.625 | 0 | 10 | CDAE | null | CCc1nc(=N)[nH]cc1C(=O)Nc1cnn(C2CCC2)c1 | true | CCC1CC(C)CCC1C(C)CC1CCC(C2CCC2)C1 | N=c1ncc(C(=O)Nc2cnn(C3CCC3)c2)c[nH]1 | 286.339 | 76.8886 | 1.62537 | 5 | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.