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(=O)O)=C(C)C(=O)N(C)CC(C)(C)CN(C)C | 2,088,495,939 | LBNHMXNWQDHLMU-UHFFFAOYSA-N | 270.373 | 1.454 | 0 | 10 | CDAE | null | CC(C(=O)O)=C(C)C(=O)N(C)CC(C)(C)CN(C)C | true | CC(C)CC(C)(C)CC(C)C(C)C(C)C(C)C(C)C | 270.373 | 75.9818 | 1.4536 | 3 | 1 | |
C[C@@H](O)[C@H](O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2 | 871,125,039 | GQXICGXDNIVIOM-PIGZYNQJSA-N | 297.354 | 1.729 | 0 | 10 | CDAE | null | C[C@@H](O)[C@H](O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2 | true | CC(C)C(C)CCC(C)C1CCC2CC3CCCCC3C2C1 | c1ccc2c(c1)Cc1ccccc1-2 | 297.354 | 84.7048 | 1.7293 | 3 | 3 |
CCCOCCOC(=O)N[C@H]1[C@H](C)NCC[C@H]1C | 311,221,788 | PNESLEBGLVGXJV-GRYCIOLGSA-N | 258.362 | 1.526 | 0 | 10 | CDAE | null | CCCOCCOC(=O)N[C@@H]1[C@H](C)CCN[C@H]1C | false | CCCCCCCC(C)CC1C(C)CCCC1C | C1CCNCC1 | 258.362 | 70.6274 | 1.5257 | 4 | 2 |
CCc1c(N)nc[nH]c1=NC[C@@H]1CCCSC1 | 384,169,641 | UFJKISTTZWCQDR-VIFPVBQESA-N | 252.387 | 1.598 | 0 | 10 | CDAE | null | CCc1c(N)nc[nH]c1=NC[C@@H]1CCCSC1 | true | CCC1C(C)CCCC1CCC1CCCCC1 | c1cc(=NCC2CCCSC2)[nH]cn1 | 252.387 | 72.8571 | 1.5982 | 4 | 2 |
Cc1cc(N)n(-c2ccc(Br)cn2)n1 | 83,739,753 | VNITVUASZOIOIS-UHFFFAOYSA-N | 253.103 | 1.92 | 0 | 10 | CDAE | null | Cc1cc(N)n(-c2ccc(Br)cn2)n1 | true | CC1CCC(C2CC(C)CC2C)CC1 | c1ccc(-n2cccn2)nc1 | 253.103 | 58.2084 | 1.92042 | 4 | 1 |
Cn1ncnc1[C@@](C)(O)c1cccc(C(F)F)n1 | 2,074,165,303 | ANYBPZSDMNNBOX-NSHDSACASA-N | 254.24 | 1.404 | 0 | 10 | CDAE | null | Cn1ncnc1[C@@](C)(O)c1cccc(C(F)F)n1 | true | CC(C)C1CCCC(C(C)(C)C2CCCC2C)C1 | c1ccc(Cc2ncn[nH]2)nc1 | 254.24 | 58.8698 | 1.4035 | 5 | 1 |
CCc1ccc([C@H](N)CN(C)[C@@H]2CCN(C)C2)cc1 | 381,716,708 | KKCNZDMGSLGLLX-HZPDHXFCSA-N | 261.413 | 1.885 | 0 | 10 | CDAE | null | CCc1ccc([C@H](N)CN(C)[C@@H]2CCN(C)C2)cc1 | true | CCC1CCC(C(C)CC(C)C2CCC(C)C2)CC1 | c1ccc(CCNC2CCNC2)cc1 | 261.413 | 81.2804 | 1.8847 | 3 | 1 |
CO[C@@H](C)[C@H](N)CC(=O)Nc1ccc(C)c(O)c1 | 2,047,129,977 | YEILGCAYAVTQQX-GXSJLCMTSA-N | 252.314 | 1.391 | 0 | 10 | CDAE | null | CO[C@@H](C)[C@H](N)CC(=O)Nc1ccc(C)c(O)c1 | true | CCC(C)C(C)CC(C)CC1CCC(C)C(C)C1 | c1ccccc1 | 252.314 | 70.5369 | 1.39142 | 4 | 3 |
C[C@@H]1CN[C@@H](CN(C)C(=O)c2cnco2)[C@@H](C)C1 | 2,043,443,180 | OAZKGZOEVKRBRA-DCAQKATOSA-N | 251.33 | 1.381 | 0 | 10 | CDAE | null | C[C@@H]1CN[C@@H](CN(C)C(=O)c2cnco2)[C@@H](C)C1 | true | CC1CCC(CC(C)C(C)C2CCCC2)C(C)C1 | O=C(NCC1CCCCN1)c1cnco1 | 251.33 | 68.1992 | 1.3807 | 4 | 1 |
CN[C@H](C[C@@H]1CC[C@@H]2C[C@@H]12)[C@@]1(O)COCC1(F)F | 2,076,397,412 | CTJDUPHHRDFYQS-ROHXPCBUSA-N | 261.312 | 1.407 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1CC[C@@H]2C[C@H]21)[C@@]1(O)COCC1(F)F | false | CCC(CC1CCC2CC21)C1(C)CCCC1(C)C | C1CC(CCC2CCC3CC23)CO1 | 261.312 | 62.5015 | 1.4072 | 3 | 2 |
CS[C@H](C)[C@@H](N)C(=O)NC[C@@]12C=C[C@@H](CC1)C2 | 2,026,126,988 | XZDMCOBOISQOPJ-XZUYRWCXSA-N | 254.399 | 1.538 | 0 | 10 | CDAE | null | CS[C@H](C)[C@@H](N)C(=O)NC[C@@]12C=C[C@@H](CC1)C2 | true | CCC(C)C(C)C(C)CCC12CCC(CC1)C2 | C1=CC2CCC1C2 | 254.399 | 72.8761 | 1.5377 | 3 | 2 |
CC(C)[C@H]1NCC[C@@H]1C(=O)NC1CC(C2CC2)C1 | 2,253,767,254 | SPCZNFDTJIGEKG-CLRIEMFWSA-N | 250.386 | 1.925 | 0 | 10 | CDAE | null | CC(C)[C@H]1NCC[C@@H]1C(=O)NC1CC(C2CC2)C1 | true | CC(C)C1CCCC1C(C)CC1CC(C2CC2)C1 | O=C(NC1CC(C2CC2)C1)C1CCNC1 | 250.386 | 72.1144 | 1.9253 | 2 | 2 |
CC1(C)[C@@H](CN)CCN1C(=O)CCc1ccccc1O | 1,972,810,132 | OVBLFKVMFZFFGU-CYBMUJFWSA-N | 276.38 | 1.911 | 0 | 10 | CDAE | null | CC1(C)[C@@H](CN)CCN1C(=O)CCc1ccccc1O | true | CCC1CCC(C(C)CCC2CCCCC2C)C1(C)C | O=C(CCc1ccccc1)N1CCCC1 | 276.38 | 79.3812 | 1.9106 | 3 | 2 |
O=C(CNC(=O)[C@H]1CC[C@]2(C1)CC2(F)F)C1CC1 | 1,964,972,141 | PTVLPTCJZLRBTK-CABZTGNLSA-N | 257.28 | 1.907 | 0 | 10 | CDAE | null | O=C(CNC(=O)[C@H]1CC[C@]2(C1)CC2(F)F)C1CC1 | true | CC(CCC(C)C1CCC2(C1)CC2(C)C)C1CC1 | O=C(CNC(=O)C1CCC2(CC2)C1)C1CC1 | 257.28 | 60.0787 | 1.9072 | 2 | 1 |
COCC12CC(C[C@H](O)C[C@H]3OCC[C@@H]3C)(CO1)C2 | 2,141,132,903 | FMQWMVKMJSKVAK-JIPNABBHSA-N | 270.369 | 1.748 | 0 | 10 | CDAE | null | COCC12CC(C[C@H](O)C[C@H]3OCC[C@@H]3C)(CO1)C2 | true | CCCC12CCC(CC(C)CC3CCCC3C)(C1)C2 | C1COC(CCCC23COC(C2)C3)C1 | 270.369 | 70.9878 | 1.7481 | 4 | 1 |
Cc1ccc(CN2CCNC(=O)[C@H]2C(C)C)cc1N | 2,113,701,842 | QMOYEIBEDINOGQ-CQSZACIVSA-N | 261.369 | 1.534 | 0 | 10 | CDAE | null | Cc1ccc(CN2CCNC(=O)[C@H]2C(C)C)cc1N | true | CC(C)C1C(C)CCCC1CC1CCC(C)C(C)C1 | O=C1CN(Cc2ccccc2)CCN1 | 261.369 | 77.6371 | 1.53362 | 3 | 2 |
C[C@]1(CS(C)(=O)=O)C(=O)CCN1Cc1ccccc1 | 1,953,672,478 | KIQQRZLBGJDLRU-AWEZNQCLSA-N | 281.377 | 1.265 | 0 | 10 | CDAE | null | C[C@]1(CS(C)(=O)=O)C(=O)CCN1Cc1ccccc1 | true | CC1CCC(CC2CCCCC2)C1(C)CC(C)(C)C | O=C1CCN(Cc2ccccc2)C1 | 281.377 | 74.5918 | 1.2647 | 4 | 0 |
C[C@H](CN1C[C@@H](O)C(C)(C)C1)N1CCCCCC1 | 2,068,439,291 | VFDKOXPMYPUAGL-ZIAGYGMSSA-N | 254.418 | 1.954 | 0 | 10 | CDAE | null | C[C@H](CN1C[C@@H](O)C(C)(C)C1)N1CCCCCC1 | true | CC(CC1CC(C)C(C)(C)C1)C1CCCCCC1 | C1CCCN(CCN2CCCC2)CC1 | 254.418 | 75.7308 | 1.9536 | 3 | 1 |
CN[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(C(=O)O)cs1 | 2,106,416,205 | QAKPCPXLGKZFPR-ILWJIGKKSA-N | 281.381 | 1.556 | 0 | 10 | CDAE | null | CN[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1nc(C(=O)O)cs1 | false | CCC1CC2CCC(C1)C2CC1CCC(C(C)C)C1 | c1csc(CN2C3CCCC2CC3)n1 | 281.381 | 73.508 | 1.5561 | 5 | 2 |
C[C@H](NC(=O)N[C@@H]1CCN(C)[C@@H]1C)c1ccns1 | 923,474,890 | WVHBBFCPSLSXRS-IVZWLZJFSA-N | 268.386 | 1.596 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N[C@@H]1CCN(C)[C@@H]1C)c1ccns1 | true | CC(CC(C)C1CCCC1)CC1CCC(C)C1C | O=C(NCc1ccns1)NC1CCNC1 | 268.386 | 72.6934 | 1.5959 | 4 | 2 |
Nc1cc(C(=O)N2Cc3cccnc3C2)ncc1Cl | 2,208,523,370 | ZRQTUSCBAWQMLT-UHFFFAOYSA-N | 274.711 | 1.868 | 0 | 10 | CDAE | null | Nc1cc(C(=O)N2Cc3cccnc3C2)ncc1Cl | true | CC1CCC(C(C)C2CC3CCCCC3C2)CC1C | O=C(c1ccccn1)N1Cc2cccnc2C1 | 274.711 | 71.4739 | 1.8682 | 4 | 1 |
CN(C)CC1CCC(NC(=O)[C@@H]2CCNC2(C)C)CC1 | 1,973,593,706 | IBCFRNGRJCFMFT-RUXDESIVSA-N | 281.444 | 1.611 | 0 | 10 | CDAE | null | CN(C)CC1CCC(NC(=O)[C@@H]2CCNC2(C)C)CC1 | true | CC(C)CC1CCC(CC(C)C2CCCC2(C)C)CC1 | O=C(NC1CCCCC1)C1CCNC1 | 281.444 | 82.6314 | 1.6111 | 3 | 2 |
Cc1ccc(Cl)cc1C[C@@H](N)CN1CCOCC1 | 2,081,519,152 | OHSHWSSGXOVOPO-CQSZACIVSA-N | 268.788 | 1.85 | 0 | 10 | CDAE | null | Cc1ccc(Cl)cc1C[C@@H](N)CN1CCOCC1 | true | CC1CCC(C)C(CC(C)CC2CCCCC2)C1 | c1ccc(CCCN2CCOCC2)cc1 | 268.788 | 75.1274 | 1.85042 | 3 | 1 |
CCN(C(=O)[C@H]1CC1(F)F)C1C[C@@H]2CC[C@H](C1)N2 | 2,029,481,247 | YFDLVKWVTVOYNB-KJLIAQIISA-N | 258.312 | 1.773 | 0 | 10 | CDAE | null | CCN(C(=O)[C@H]1CC1(F)F)C1C[C@H]2CC[C@@H](C1)N2 | false | CCC(C1CC2CCC(C2)C1)C(C)C1CC1(C)C | O=C(NC1CC2CCC(C1)N2)C1CC1 | 258.312 | 63.4087 | 1.7731 | 2 | 1 |
CC1(C)[C@H](O)[C@@H]2CCN(C(=O)C[C@@H](N)C3CCCC3)[C@H]21 | 2,178,166,898 | AZYTWKQBPIOXGD-QHSBEEBCSA-N | 280.412 | 1.512 | 0 | 10 | CDAE | null | CC1(C)[C@H](O)[C@@H]2CCN(C(=O)C[C@@H](N)C3CCCC3)[C@H]21 | true | CC(CC(C)C1CCC2C(C)C(C)(C)C12)C1CCCC1 | O=C(CCC1CCCC1)N1CCC2CCC21 | 280.412 | 77.9462 | 1.5118 | 3 | 2 |
CCCN[C@@H](CCOc1cccc(N(C)C)c1)C(N)=O | 62,541,641 | MQIVVVMNZLEJDJ-AWEZNQCLSA-N | 279.384 | 1.375 | 0 | 10 | CDAE | null | CCCN[C@@H](CCOc1cccc(N(C)C)c1)C(N)=O | true | CCCCC(CCCC1CCCC(C(C)C)C1)C(C)C | c1ccccc1 | 279.384 | 82.1571 | 1.375 | 4 | 2 |
COCC1([C@H](CN)N2CC[C@@H](N(C)C)[C@H]2C)CC=CC1 | 2,166,526,201 | YNRPRBLXHLTANF-KFWWJZLASA-N | 281.444 | 1.321 | 0 | 10 | CDAE | null | COCC1([C@H](CN)N2CC[C@@H](N(C)C)[C@H]2C)CC=CC1 | true | CCCC1(C(CC)C2CCC(C(C)C)C2C)CCCC1 | C1=CCC(CN2CCCC2)C1 | 281.444 | 83.7854 | 1.3209 | 4 | 1 |
C[C@H](CCNC[C@H]1CCOC1)NC(=O)C1(C)CC=CC1 | 1,699,132,268 | XYRRXSGESLHWSJ-ZIAGYGMSSA-N | 280.412 | 1.864 | 0 | 10 | CDAE | null | C[C@H](CCNC[C@H]1CCOC1)NC(=O)C1(C)CC=CC1 | true | CC(CCCCC1CCCC1)CC(C)C1(C)CCCC1 | O=C(NCCCNCC1CCOC1)C1CC=CC1 | 280.412 | 80.4984 | 1.8636 | 3 | 2 |
COC(=O)[C@@H](O)c1cc(OC)cc(Br)c1F | 258,621,173 | SRABOSTXBIZMOE-VIFPVBQESA-N | 293.088 | 1.803 | 0 | 10 | CDAE | null | COC(=O)[C@@H](O)c1cc(OC)cc(Br)c1F | true | CCC1CC(C)C(C)C(C(C)C(C)CC)C1 | c1ccccc1 | 293.088 | 57.6278 | 1.8032 | 4 | 1 |
CCN1C[C@H](COc2c(CO)cccc2OC)OC1=O | 690,417,081 | VXYKJHYTRGYAFM-LLVKDONJSA-N | 281.308 | 1.407 | 0 | 10 | CDAE | null | CCN1C[C@H](COc2c(CO)cccc2OC)OC1=O | true | CCC1CC(CCC2C(CC)CCCC2CC)CC1C | O=C1NCC(COc2ccccc2)O1 | 281.308 | 71.9278 | 1.407 | 5 | 1 |
C[C@@H](O)CCc1ccc(OC[C@@](C)(O)CO)cc1 | 2,049,130,887 | URDXKHNHLBXHPO-RISCZKNCSA-N | 254.326 | 1.122 | 0 | 10 | CDAE | null | C[C@@H](O)CCc1ccc(OC[C@@](C)(O)CO)cc1 | true | CCC(C)(C)CCC1CCC(CCC(C)C)CC1 | c1ccccc1 | 254.326 | 69.6484 | 1.1221 | 4 | 3 |
CN(C[C@@]1(F)CCOC1)c1cc(C(=O)O)ccc1N | 2,229,950,650 | VNWUJSYYQWHFGY-ZDUSSCGKSA-N | 268.288 | 1.532 | 0 | 10 | CDAE | null | CN(C[C@@]1(F)CCOC1)c1cc(C(=O)O)ccc1N | true | CC(C)C1CCC(C)C(C(C)CC2(C)CCCC2)C1 | c1ccc(NCC2CCOC2)cc1 | 268.288 | 70.3587 | 1.5318 | 4 | 2 |
CCNC[C@H]1CCC[C@@H](CN2C[C@@H]3CN(C)C[C@@H]3C2)O1 | 2,193,888,180 | PLIMPVDFWAIRGD-QXSJWSMHSA-N | 281.444 | 1.027 | 0 | 10 | CDAE | null | CCNC[C@H]1CCC[C@@H](CN2C[C@H]3CN(C)C[C@H]3C2)O1 | false | CCCCC1CCCC(CC2CC3CC(C)CC3C2)C1 | C1CCC(CN2CC3CNCC3C2)OC1 | 281.444 | 81.9727 | 1.027 | 4 | 1 |
CCNCCc1ccc(N2CC[C@](C)(OC)C2)nc1 | 2,138,639,583 | BCGKPXWLVOKDGI-HNNXBMFYSA-N | 263.385 | 1.849 | 0 | 10 | CDAE | null | CCNCCc1ccc(N2CC[C@](C)(OC)C2)nc1 | true | CCCCCC1CCC(C2CCC(C)(CC)C2)CC1 | c1ccc(N2CCCC2)nc1 | 263.385 | 78.7287 | 1.8488 | 4 | 1 |
COCCCCN[C@H](C)CNC(=O)C1CC=CC1 | 1,265,760,978 | KXBRFVOOZNKHPM-GFCCVEGCSA-N | 254.374 | 1.474 | 0 | 10 | CDAE | null | COCCCCN[C@H](C)CNC(=O)C1CC=CC1 | true | CCCCCCCC(C)CCC(C)C1CCCC1 | C1=CCCC1 | 254.374 | 73.4484 | 1.4735 | 3 | 2 |
CCOC(=O)c1cc(N2CCN(C3CC3)CC2)ccc1N | 48,997,063 | SIJUCJQVDITQPP-UHFFFAOYSA-N | 289.379 | 1.73 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(N2CCN(C3CC3)CC2)ccc1N | true | CCCC(C)C1CC(C2CCC(C3CC3)CC2)CCC1C | c1ccc(N2CCN(C3CC3)CC2)cc1 | 289.379 | 83.6189 | 1.7299 | 5 | 1 |
CC1(N)CCC(NC(=O)[C@H]2OCC[C@H]2C(F)(F)F)CC1 | 2,240,502,468 | FRNRTVWGDQMFOX-OWNCLDLKSA-N | 294.317 | 1.73 | 0 | 10 | CDAE | null | CC1(N)CCC(NC(=O)[C@H]2OCC[C@H]2C(F)(F)F)CC1 | true | CC(CC1CCC(C)(C)CC1)C1CCCC1C(C)(C)C | O=C(NC1CCCCC1)C1CCCO1 | 294.317 | 66.8931 | 1.73 | 3 | 2 |
C[C@H]1CN(CCCOC(=O)CCc2cnn(C)c2)CCO1 | 893,392,698 | TUUJCJSAAMOLSD-ZDUSSCGKSA-N | 295.383 | 1.007 | 0 | 10 | CDAE | null | C[C@H]1CN(CCCOC(=O)CCc2cnn(C)c2)CCO1 | true | CC(CCCCC1CCCC(C)C1)CCC1CCC(C)C1 | O=C(CCc1cn[nH]c1)OCCCN1CCOCC1 | 295.383 | 78.959 | 1.0067 | 6 | 0 |
Cc1cc(=O)c([C@@](C)(N)CC(=O)OC(C)(C)C)c[nH]1 | 1,952,301,801 | YWFXWHKCZUBKIW-AWEZNQCLSA-N | 266.341 | 1.589 | 0 | 10 | CDAE | null | Cc1cc(=O)c([C@@](C)(N)CC(=O)OC(C)(C)C)c[nH]1 | true | CC1CCC(C(C)(C)CC(C)CC(C)(C)C)C(C)C1 | O=c1cc[nH]cc1 | 266.341 | 73.8011 | 1.58902 | 4 | 2 |
C[C@H]1C[C@@H](C)[C@@H]1NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1 | 2,316,959,454 | PEFMWVAVDMTRSJ-XXFSISAASA-N | 254.33 | 1.583 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@H]1NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1 | false | CC(CC1CCC(C(C)C)C1)CC1C(C)CC1C | O=C(NC1CCCC1)NC1CCC1 | 254.33 | 67.1652 | 1.5834 | 2 | 3 |
CN1CCO[C@H](COC[C@]2(C(C)(C)C)CCNC2)C1 | 2,104,649,125 | JLBMANRDWYNEQC-ZFWWWQNUSA-N | 270.417 | 1.359 | 0 | 10 | CDAE | null | CN1CCO[C@H](COC[C@]2(C(C)(C)C)CCNC2)C1 | true | CC1CCCC(CCCC2(C(C)(C)C)CCCC2)C1 | C1CC(COCC2CNCCO2)CN1 | 270.417 | 77.4307 | 1.3594 | 4 | 1 |
COC(=O)[C@@H](O)C1(c2ccc3c(c2)C[C@@H](C)O3)CC1 | 1,952,552,235 | IXQJATBRHJBDGM-NOZJJQNGSA-N | 262.305 | 1.576 | 0 | 10 | CDAE | null | COC(=O)[C@@H](O)C1(c2ccc3c(c2)C[C@@H](C)O3)CC1 | true | CCC(C)C(C)C1(C2CCC3CC(C)CC3C2)CC1 | c1cc2c(cc1C1CC1)CCO2 | 262.305 | 69.1708 | 1.5755 | 4 | 1 |
CN(C(=O)N[C@@H](C(=O)O)C(C)(C)O)[C@H]1CCC(C)(C)C1 | 2,188,042,250 | ZALCVIXUSSEJBB-UWVGGRQHSA-N | 286.372 | 1.431 | 0 | 10 | CDAE | null | CN(C(=O)N[C@@H](C(=O)O)C(C)(C)O)[C@H]1CCC(C)(C)C1 | true | CC(C)C(CC(C)C(C)C1CCC(C)(C)C1)C(C)(C)C | C1CCCC1 | 286.372 | 75.4363 | 1.4306 | 3 | 3 |
C[C@]1(OCCCO[C@H]2CCOC2)C[C@H]2C[C@H]1C[C@H]2N | 2,121,743,097 | SLBFDDRVJCETIH-FQKPHLNHSA-N | 269.385 | 1.715 | 0 | 10 | CDAE | null | C[C@]1(OCCCO[C@H]2CCOC2)C[C@H]2C[C@H]1C[C@H]2N | true | CC1CC2CC1CC2(C)CCCCCC1CCCC1 | C(COC1CCOC1)COC1CC2CCC1C2 | 269.385 | 72.9564 | 1.7145 | 4 | 1 |
COCC(C)(C)[C@@H](OCC(=O)O)c1ncsn1 | 2,252,147,120 | RPHGSAZQXQOHJQ-QMMMGPOBSA-N | 260.315 | 1.353 | 0 | 10 | CDAE | null | COCC(C)(C)[C@@H](OCC(=O)O)c1ncsn1 | true | CCCC(C)(C)C(CCC(C)C)C1CCCC1 | c1ncsn1 | 260.315 | 61.8948 | 1.353 | 6 | 1 |
CC(C)C(=O)NCCCN[C@@H]1C[C@@H]2C[C@H]1CC21OCCO1 | 2,296,712,496 | JPSCWFRSCIPRQF-MELADBBJSA-N | 296.411 | 1.28 | 0 | 10 | CDAE | null | CC(C)C(=O)NCCCN[C@@H]1C[C@@H]2C[C@H]1CC21OCCO1 | true | CC(C)C(C)CCCCCC1CC2CC1CC21CCCC1 | C1COC2(CC3CCC2C3)O1 | 296.411 | 79.7214 | 1.2799 | 4 | 2 |
CCOC[C@H](CN)Oc1cc(O)nc(C(C)C)n1 | 2,056,211,142 | DBTQUERIHMTCPA-VIFPVBQESA-N | 255.318 | 1.048 | 0 | 10 | CDAE | null | CCOC[C@H](CN)Oc1cc(O)nc(C(C)C)n1 | true | CCCCC(CC)CC1CC(C)CC(C(C)C)C1 | c1cncnc1 | 255.318 | 67.7492 | 1.0482 | 6 | 2 |
COC[C@H]1C[C@@H]1c1nc(C(F)(F)F)c(CN)o1 | 2,015,829,262 | KKMPRRHWERPXKD-RITPCOANSA-N | 250.22 | 1.902 | 0 | 10 | CDAE | null | COC[C@H]1C[C@@H]1c1nc(C(F)(F)F)c(CN)o1 | true | CCCC1CC1C1CC(CC)C(C(C)(C)C)C1 | c1coc(C2CC2)n1 | 250.22 | 52.1204 | 1.902 | 4 | 1 |
CC[C@H](Cn1cncn1)NC[C@@H]1CCN1Cc1ccccc1 | 658,349,426 | TUSPLFNLJGLTEL-SJORKVTESA-N | 299.422 | 1.921 | 0 | 10 | CDAE | null | CC[C@H](Cn1cncn1)NC[C@@H]1CCN1Cc1ccccc1 | true | CCC(CCC1CCC1CC1CCCCC1)CC1CCCC1 | c1ccc(CN2CCC2CNCCn2cncn2)cc1 | 299.422 | 87.3607 | 1.9208 | 5 | 1 |
C[C@@H]1C[C@@H](C)[C@H]2C(=O)Nc3cnc(Cl)nc3N2C1 | 2,028,336,595 | PLNCUVJFLNYUNR-BHNWBGBOSA-N | 266.732 | 1.933 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)[C@H]2C(=O)Nc3cnc(Cl)nc3N2C1 | true | CC1CCC2CC(C)C3C(C)CC(C)CC3C2C1 | O=C1Nc2cncnc2N2CCCCC12 | 266.732 | 69.7507 | 1.933 | 4 | 1 |
CCC1(C(=O)N[C@@](C)(C(=O)O)C(F)(F)F)CC(N)C1 | 2,225,143,761 | KVLSBKLATWWOJD-CMHPJINISA-N | 282.262 | 1.026 | 0 | 10 | CDAE | null | CCC1(C(=O)N[C@@](C)(C(=O)O)C(F)(F)F)CC(N)C1 | true | CCC1(C(C)CC(C)(C(C)C)C(C)(C)C)CC(C)C1 | C1CCC1 | 282.262 | 60.1719 | 1.0257 | 3 | 3 |
CCc1noc(CN(C)[C@@H]2C[C@H](F)CC[C@H]2NC)n1 | 2,271,756,740 | UYXBNZRZHLBKNW-GMTAPVOTSA-N | 270.352 | 1.542 | 0 | 10 | CDAE | null | CCc1noc(CN(C)[C@@H]2C[C@H](F)CC[C@H]2NC)n1 | true | CCC1CCC(CC(C)C2CC(C)CCC2CC)C1 | c1noc(CNC2CCCCC2)n1 | 270.352 | 70.5257 | 1.5424 | 5 | 1 |
Cn1ncc2cc(C(=O)N3CC[C@]4(C3)C[C@@H](O)C4)sc21 | 1,876,213,762 | OYOMRKVJIKQADN-WJONMLJTSA-N | 291.376 | 1.622 | 0 | 10 | CDAE | null | Cn1ncc2cc(C(=O)N3CC[C@]4(C3)C[C@@H](O)C4)sc21 | true | CC1CC2(CCC(C(C)C3CC4CCC(C)C4C3)C2)C1 | O=C(c1cc2cn[nH]c2s1)N1CCC2(CCC2)C1 | 291.376 | 76.7853 | 1.6218 | 5 | 1 |
C[C@H](N)Cc1nc([C@@H]2CCN(Cc3ccccc3)C2)no1 | 1,887,820,088 | WSSHPRDGXUMEIP-GXTWGEPZSA-N | 286.379 | 1.949 | 0 | 10 | CDAE | null | C[C@H](N)Cc1nc([C@@H]2CCN(Cc3ccccc3)C2)no1 | true | CC(C)CC1CCC(C2CCC(CC3CCCCC3)C2)C1 | c1ccc(CN2CCC(c3ncon3)C2)cc1 | 286.379 | 80.7284 | 1.9488 | 5 | 1 |
CCCC[C@@](O)(CC)[C@@H](NCC)c1cn(C)nn1 | 1,922,624,145 | BBFRDTMJARGXPX-STQMWFEESA-N | 254.378 | 1.797 | 0 | 10 | CDAE | null | CCCC[C@@](O)(CC)[C@@H](NCC)c1cn(C)nn1 | true | CCCCC(C)(CC)C(CCC)C1CCC(C)C1 | c1c[nH]nn1 | 254.378 | 72.1865 | 1.797 | 5 | 2 |
CC(C)C[C@](N)(CN1C2CCC1(C)CC2)C(N)=O | 2,086,639,412 | GZDLZJZDHAAIOY-UBHUBRDASA-N | 253.39 | 1.232 | 0 | 10 | CDAE | null | CC(C)C[C@](N)(CN1C2CCC1(C)CC2)C(N)=O | true | CC(C)CC(C)(CC1C2CCC1(C)CC2)C(C)C | C1CC2CCC1N2 | 253.39 | 72.9348 | 1.2322 | 3 | 2 |
O=C(O)C[C@H](NC(=O)NCc1cccnc1)C1CCC1 | 2,144,973,390 | CAKCHICRRWINLJ-LBPRGKRZSA-N | 277.324 | 1.524 | 0 | 10 | CDAE | null | O=C(O)C[C@H](NC(=O)NCc1cccnc1)C1CCC1 | true | CC(C)CC(CC(C)CCC1CCCCC1)C1CCC1 | O=C(NCc1cccnc1)NCC1CCC1 | 277.324 | 72.9902 | 1.5242 | 3 | 3 |
COC(=O)[C@](C)(N)CCCOC[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,134,539,386 | PJSDOAIRZSIQHC-WBWNACRCSA-N | 267.369 | 1.576 | 0 | 10 | CDAE | null | COC(=O)[C@](C)(N)CCCOC[C@H]1[C@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CCC(C)C(C)(C)CCCCCC1C2CC3C(C2)C13 | C1C2CC3C1C3C2 | 267.369 | 71.3454 | 1.5756 | 4 | 1 |
O=C(O)[C@]1(O[C@H]2CCCOC2)CC[C@@]2(CCCOC2)C1 | 2,185,163,097 | LWHQOAMUOZOBKO-QEJZJMRPSA-N | 284.352 | 1.986 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@H]2CCCOC2)CC[C@@]2(CCCOC2)C1 | true | CC(C)C1(CC2CCCCC2)CCC2(CCCCC2)C1 | C1COCC(OC2CCC3(CCCOC3)C2)C1 | 284.352 | 71.6298 | 1.9861 | 4 | 1 |
CCCC1(C(=O)N2CC3(COC3)C2)CCNCC1 | 697,134,590 | UFXOSKUGBIUSNO-UHFFFAOYSA-N | 252.358 | 1.015 | 0 | 10 | CDAE | null | CCCC1(C(=O)N2CC3(COC3)C2)CCNCC1 | true | CCCC1(C(C)C2CC3(CCC3)C2)CCCCC1 | O=C(C1CCNCC1)N1CC2(COC2)C1 | 252.358 | 69.2767 | 1.0151 | 3 | 1 |
O=C(O)[C@]12C[C@H](NCc3c[nH]c4ncccc34)C[C@H]1C2 | 712,941,015 | GVMXUHCSQDFEAI-FIXISWKDSA-N | 271.32 | 1.906 | 0 | 10 | CDAE | null | O=C(O)[C@]12C[C@H](NCc3c[nH]c4ncccc34)C[C@H]1C2 | true | CC(C)C12CC(CCC3CCC4CCCCC43)CC1C2 | c1cnc2[nH]cc(CNC3CC4CC4C3)c2c1 | 271.32 | 74.1312 | 1.9058 | 3 | 3 |
C[C@@H]1CNC[C@H](CC(=O)OCC2CC(OC(F)F)C2)O1 | 2,238,452,582 | RGNJAMUECJGDTK-SFXRXQKFSA-N | 293.31 | 1.314 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H](CC(=O)OCC2CC(OC(F)F)C2)O1 | true | CC(C)CC1CC(CCC(C)CC2CCCC(C)C2)C1 | O=C(CC1CNCCO1)OCC1CCC1 | 293.31 | 66.3817 | 1.3144 | 5 | 1 |
Cn1nnc2c1CCN(CC1CCC(F)(CN)CC1)C2 | 2,178,556,696 | VSBXHKNCDPIEBC-UHFFFAOYSA-N | 281.379 | 1.03 | 0 | 10 | CDAE | null | Cn1nnc2c1CCN(CC1CCC(F)(CN)CC1)C2 | true | CCC1(C)CCC(CC2CCC3C(C)CCC3C2)CC1 | C1CCC(CN2CCc3[nH]nnc3C2)CC1 | 281.379 | 74.8354 | 1.0304 | 5 | 1 |
COCC[S@](C)(=O)=NC(=O)[C@H](CN)C1CCCC1 | 1,918,025,089 | XVNJBHGLSZCKSJ-ZMZPIMSZSA-N | 276.402 | 1.022 | 0 | 10 | CDAE | null | COCC[S@](C)(=O)=NC(=O)[C@H](CN)C1CCCC1 | true | CCCCC(C)(C)CC(C)C(CC)C1CCCC1 | C1CCCC1 | 276.402 | 72.7468 | 1.0223 | 4 | 1 |
CCNc1cc(N2C[C@@H]3C[C@H]3[C@@H]2CO)nc(C2CC2)n1 | 2,198,991,725 | CNFBMAZWWXZBDW-TUAOUCFPSA-N | 274.368 | 1.603 | 0 | 10 | CDAE | null | CCNc1cc(N2C[C@@H]3C[C@H]3[C@@H]2CO)nc(C2CC2)n1 | true | CCCC1CC(C2CC2)CC(C2CC3CC3C2CC)C1 | c1cc(N2CC3CC3C2)nc(C2CC2)n1 | 274.368 | 77.9875 | 1.6028 | 5 | 2 |
O[C@@H](c1cnc(C(F)(F)F)s1)[C@@H]1Cc2nncn2C1 | 2,111,442,192 | MRBAQSGTLHBQBX-SVGQVSJJSA-N | 290.27 | 1.659 | 0 | 10 | CDAE | null | O[C@@H](c1cnc(C(F)(F)F)s1)[C@@H]1Cc2nncn2C1 | true | CC(C1CC2CCCC2C1)C1CCC(C(C)(C)C)C1 | c1ncc(CC2Cc3nncn3C2)s1 | 290.27 | 59.2918 | 1.6593 | 6 | 1 |
CC(C)N(C)C[C@H](C)NC(=O)[C@H]1CCC[C@]1(C)N | 2,030,147,582 | MBKPJDQTGQTUPC-SCRDCRAPSA-N | 255.406 | 1.349 | 0 | 10 | CDAE | null | CC(C)N(C)C[C@H](C)NC(=O)[C@H]1CCC[C@]1(C)N | true | CC(CC(C)C(C)C)CC(C)C1CCCC1(C)C | C1CCCC1 | 255.406 | 75.3041 | 1.3488 | 3 | 2 |
Fc1ccc(CCO[C@@H]2CN[C@@]3(CCOC3)C2)cc1 | 2,277,453,028 | AEHJFFMEFGQPKD-GJZGRUSLSA-N | 265.328 | 1.906 | 0 | 10 | CDAE | null | Fc1ccc(CCO[C@@H]2CN[C@@]3(CCOC3)C2)cc1 | true | CC1CCC(CCCC2CCC3(CCCC3)C2)CC1 | c1ccc(CCOC2CNC3(CCOC3)C2)cc1 | 265.328 | 70.6307 | 1.9058 | 3 | 1 |
CCOC(=O)C(F)=C1C[C@@H]2CC[C@H](C1)S2(=O)=O | 2,013,489,659 | WTNPZSTYGOOPLS-DTORHVGOSA-N | 262.302 | 1.513 | 0 | 10 | CDAE | null | CCOC(=O)C(F)=C1C[C@H]2CC[C@@H](C1)S2(=O)=O | false | CCCC(C)C(C)C1CC2CCC(C1)C2(C)C | C=C1CC2CCC(C1)S2(=O)=O | 262.302 | 59.7308 | 1.5127 | 4 | 0 |
CN(C)C(=O)C1CCN(c2ccc(F)cc2N)CC1 | 2,087,395,449 | HABMJBRQDBDGCR-UHFFFAOYSA-N | 265.332 | 1.713 | 0 | 10 | CDAE | null | CN(C)C(=O)C1CCN(c2ccc(F)cc2N)CC1 | true | CC1CCC(C2CCC(C(C)C(C)C)CC2)C(C)C1 | c1ccc(N2CCCCC2)cc1 | 265.332 | 74.4434 | 1.7125 | 3 | 1 |
CC(C)n1nccc1CNCC1(C)OCCCO1 | 793,183,846 | SNXKEQVWQLXQLF-UHFFFAOYSA-N | 253.346 | 1.707 | 0 | 10 | CDAE | null | CC(C)n1nccc1CNCC1(C)OCCCO1 | true | CC(C)C1CCCC1CCCC1(C)CCCCC1 | c1cc(CNCC2OCCCO2)[nH]n1 | 253.346 | 69.2447 | 1.7067 | 5 | 1 |
C[C@H](N[C@]1(C(=O)O)CC[C@@]12CCCO2)C1CSC1 | 2,324,355,789 | ZNKDUJIKEJGZEN-XDTLVQLUSA-N | 271.382 | 1.494 | 0 | 10 | CDAE | null | C[C@H](N[C@]1(C(=O)O)CC[C@@]12CCCO2)C1CSC1 | true | CC(CC1(C(C)C)CCC12CCCC2)C1CCC1 | C1COC2(C1)CCC2NCC1CSC1 | 271.382 | 70.9305 | 1.4939 | 4 | 2 |
C[C@H]1CCO[C@@H]1CCNCC[C@]12CC[C@H]1CNC2 | 2,312,124,295 | RXIPORMESDBHIQ-XQLPTFJDSA-N | 252.402 | 1.781 | 0 | 10 | CDAE | null | C[C@H]1CCO[C@@H]1CCNCC[C@]12CC[C@H]1CNC2 | true | CC1CCCC1CCCCCC12CCCC1CC2 | C1COC(CCNCCC23CCC2CNC3)C1 | 252.402 | 73.6514 | 1.7808 | 3 | 2 |
CN(C[C@@H]1COCC[C@@H]1N)[C@@H]1CC[C@@H]2[C@H]1C2(F)F | 2,222,791,674 | SCMRBPLVGQVZOR-RMPHRYRLSA-N | 260.328 | 1.326 | 0 | 10 | CDAE | null | CN(C[C@@H]1COCC[C@@H]1N)[C@@H]1CC[C@@H]2[C@H]1C2(F)F | true | CC1CCCCC1CC(C)C1CCC2C1C2(C)C | C1COCC(CNC2CCC3CC32)C1 | 260.328 | 64.4804 | 1.3257 | 3 | 1 |
C[C@H]1CC[C@H](CS(=O)(=O)CCNCCCN(C)C)C1 | 2,268,690,088 | JPIFNOILTBLMPB-KBPBESRZSA-N | 290.473 | 1.379 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CS(=O)(=O)CCNCCCN(C)C)C1 | true | CC(C)CCCCCCC(C)(C)CC1CCC(C)C1 | C1CCCC1 | 290.473 | 81.1995 | 1.3787 | 4 | 1 |
CC(C)CNCc1cnnc(N2C[C@H]3COC[C@H]3C2)c1 | 2,289,642,374 | VJJOZBADVPCPIZ-OKILXGFUSA-N | 276.384 | 1.305 | 0 | 10 | CDAE | null | CC(C)CNCc1cnnc(N2C[C@H]3COC[C@H]3C2)c1 | true | CC(C)CCCC1CCCC(C2CC3CCCC3C2)C1 | c1cnnc(N2CC3COCC3C2)c1 | 276.384 | 78.5887 | 1.3048 | 5 | 1 |
CC[C@H](C)CN(C)[C@@H]1CCN([C@@H]2CN[C@H]2CC)C1 | 2,315,322,121 | OLUTUGQKIONXIC-LJISPDSOSA-N | 253.434 | 1.789 | 0 | 10 | CDAE | null | CC[C@H](C)CN(C)[C@@H]1CCN([C@@H]2CN[C@H]2CC)C1 | true | CCC(C)CC(C)C1CCC(C2CCC2CC)C1 | C1CCN(C2CNC2)C1 | 253.434 | 77.9327 | 1.789 | 3 | 1 |
CC(C)Cn1cc([C@@H](N)[C@@]2(O)C[C@H](C)O[C@H](C)C2)cn1 | 2,155,917,383 | ZJJAKWZEZLHBTE-OSRDXIQISA-N | 281.4 | 1.857 | 0 | 10 | CDAE | null | CC(C)Cn1cc([C@@H](N)[C@]2(O)C[C@@H](C)O[C@@H](C)C2)cn1 | false | CC(C)CC1CCC(C(C)C2(C)CC(C)CC(C)C2)C1 | c1n[nH]cc1CC1CCOCC1 | 281.4 | 78.1862 | 1.8574 | 5 | 2 |
CN(C[C@@H]1C[C@H]1CF)C(=O)N[C@H]1C[C@]2(C(=O)O)C[C@H]12 | 2,332,079,400 | FQCGPUOQHCGUSV-CDHFTJPESA-N | 270.304 | 1.097 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]1CF)C(=O)N[C@H]1C[C@]2(C(=O)O)C[C@H]12 | true | CCC1CC1CC(C)C(C)CC1CC2(C(C)C)CC12 | O=C(NCC1CC1)NC1CC2CC21 | 270.304 | 65.3145 | 1.0966 | 2 | 2 |
O=C(COC(=O)[C@H]1CCC[C@@H]1O)NCc1ccccc1F | 745,325,222 | JHMKTKDJNGWEAM-AAEUAGOBSA-N | 295.31 | 1.146 | 0 | 10 | CDAE | null | O=C(COC(=O)[C@H]1CCC[C@@H]1O)NCc1ccccc1F | true | CC(CCC(C)C1CCCC1C)CCC1CCCCC1C | O=C(COC(=O)C1CCCC1)NCc1ccccc1 | 295.31 | 72.5535 | 1.1461 | 4 | 2 |
CC(C)[C@@H]1CNC(C)(C)CN1C[C@]12C[C@H](CO1)C2 | 2,073,846,194 | KVXZHVCWFBMNBS-KCQAQPDRSA-N | 252.402 | 1.874 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CNC(C)(C)CN1C[C@]12C[C@H](CO1)C2 | true | CC(C)C1CCC(C)(C)CC1CC12CCC(C1)C2 | C1CN(CC23CC(CO2)C3)CCN1 | 252.402 | 73.6877 | 1.8738 | 3 | 1 |
COC[C@]1(C)[C@H]2C[C@@H]2CN1Cc1cc(C)c(CO)o1 | 2,269,323,680 | YXALBOQHXVUCRZ-OSAQELSMSA-N | 265.353 | 1.937 | 0 | 10 | CDAE | null | COC[C@]1(C)[C@H]2C[C@@H]2CN1Cc1cc(C)c(CO)o1 | true | CCCC1(C)C(CC2CC(C)C(CC)C2)CC2CC21 | c1coc(CN2CC3CC3C2)c1 | 265.353 | 71.6558 | 1.93712 | 4 | 1 |
Cc1nn(C)cc1CC(=O)N1CCc2ccsc2C1 | 334,786,860 | NMAKVEQGJQPLFS-UHFFFAOYSA-N | 275.377 | 1.917 | 0 | 10 | CDAE | null | Cc1nn(C)cc1CC(=O)N1CCc2ccsc2C1 | true | CC1CC(C)C(CC(C)C2CCC3CCCC3C2)C1 | O=C(Cc1cn[nH]c1)N1CCc2ccsc2C1 | 275.377 | 75.089 | 1.91742 | 4 | 0 |
CC[C@H](CC(=O)NC[C@H]1CN(CC)CCO1)C(C)C | 604,722,065 | PHYNUUHLWVPNHU-KGLIPLIRSA-N | 270.417 | 1.896 | 0 | 10 | CDAE | null | CC[C@H](CC(=O)NC[C@H]1CN(CC)CCO1)C(C)C | true | CCC1CCCC(CCC(C)CC(CC)C(C)C)C1 | C1COCCN1 | 270.417 | 78.0997 | 1.8956 | 3 | 1 |
CO[C@]12CC[C@H]1CN(Cc1ccc(C(N)=S)cn1)C2 | 2,230,506,451 | BNQMCCNWOOLSML-FZMZJTMJSA-N | 277.393 | 1.327 | 0 | 10 | CDAE | null | CO[C@]12CC[C@H]1CN(Cc1ccc(C(N)=S)cn1)C2 | true | CCC12CCC1CC(CC1CCC(C(C)C)CC1)C2 | c1ccc(CN2CC3CCC3C2)nc1 | 277.393 | 77.8654 | 1.3266 | 4 | 1 |
CCCN[C@H](c1nncs1)[C@@H](O)C1([C@H]2CCCO2)CC1 | 2,164,366,519 | DJAKXYZYOLHJFX-GRYCIOLGSA-N | 297.424 | 1.899 | 0 | 10 | CDAE | null | CCCN[C@H](c1nncs1)[C@@H](O)C1([C@H]2CCCO2)CC1 | true | CCCCC(C1CCCC1)C(C)C1(C2CCCC2)CC1 | c1nnc(CCC2(C3CCCO3)CC2)s1 | 297.424 | 77.5915 | 1.8989 | 6 | 2 |
O=S(=O)(NC[C@@H]1CN2CCC1CC2)c1ccc(O)cc1 | 2,150,798,672 | WXARBLCHGFKEFI-GFCCVEGCSA-N | 296.392 | 1.012 | 0 | 10 | CDAE | null | O=S(=O)(NC[C@@H]1CN2CCC1CC2)c1ccc(O)cc1 | true | CC1CCC(C(C)(C)CCC2CC3CCC2CC3)CC1 | O=S(=O)(NCC1CN2CCC1CC2)c1ccccc1 | 296.392 | 75.9493 | 1.0123 | 4 | 2 |
CCCCCC[C@](C)(C(=O)O)N1C[C@H](O)C[C@@H]1CO | 2,346,546,851 | DPDUDJFGUXOUMQ-YRGRVCCFSA-N | 273.373 | 1.228 | 0 | 10 | CDAE | null | CCCCCC[C@](C)(C(=O)O)N1C[C@H](O)C[C@@H]1CO | true | CCCCCCC(C)(C(C)C)C1CC(C)CC1CC | C1CCNC1 | 273.373 | 73.0034 | 1.2276 | 4 | 3 |
C[C@@H]1SCCC[C@]1(O)[C@@H](N)Cc1ccccn1 | 1,943,479,341 | XBTMBJZLVPJDQJ-WCFLWFBJSA-N | 252.383 | 1.598 | 0 | 10 | CDAE | null | C[C@@H]1SCCC[C@]1(O)[C@@H](N)Cc1ccccn1 | true | CC1CCCCC1(C)C(C)CC1CCCCC1 | c1ccc(CCC2CCCSC2)nc1 | 252.383 | 72.0202 | 1.598 | 4 | 2 |
Nc1cccc(F)c1NC[C@@H]1C[C@@H]2COC[C@H]2N1 | 2,071,579,226 | KEODNSIGDDJCBR-VDDIYKPWSA-N | 251.305 | 1.197 | 0 | 10 | CDAE | null | Nc1cccc(F)c1NC[C@@H]1C[C@@H]2COC[C@H]2N1 | true | CC1CCCC(C)C1CCC1CC2CCCC2C1 | c1ccc(NCC2CC3COCC3N2)cc1 | 251.305 | 68.9398 | 1.1967 | 4 | 3 |
CN[C@@H](c1nnccc1C)[C@H]1COc2ccccc2O1 | 2,192,694,474 | CKVOVJGAVKTGFT-UKRRQHHQSA-N | 271.32 | 1.886 | 0 | 10 | CDAE | null | CN[C@@H](c1nnccc1C)[C@H]1COc2ccccc2O1 | true | CCC(C1CCC2CCCCC2C1)C1CCCCC1C | c1cnnc(CC2COc3ccccc3O2)c1 | 271.32 | 74.9227 | 1.88552 | 5 | 1 |
NCCCO[C@]1(c2ccsn2)C[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1 | 2,335,001,077 | OCSDDNFBMFDEQD-WTNWGCMGSA-N | 280.393 | 1.901 | 0 | 10 | CDAE | null | NCCCO[C@]1(c2ccsn2)C[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1 | true | CCCCCC1(C2CCCC2)CC2C3CCC(C3)C21 | c1cc(C2CC3C4CCC(O4)C23)ns1 | 280.393 | 72.9074 | 1.9011 | 5 | 1 |
COC1(CN(C)c2cccc(N)c2)CCOCC1 | 2,047,420,536 | RPQNCNJEYZSHBP-UHFFFAOYSA-N | 250.342 | 1.901 | 0 | 10 | CDAE | null | COC1(CN(C)c2cccc(N)c2)CCOCC1 | true | CCC1(CC(C)C2CCCC(C)C2)CCCCC1 | c1ccc(NCC2CCOCC2)cc1 | 250.342 | 73.9174 | 1.9006 | 4 | 1 |
C[C@@H]1O[C@H](C)[C@H](CN[C@H]2C[C@@H]3CNC[C@@H]3C2)[C@H]1C | 2,040,983,395 | POOQICRGNOPSOG-NZDOLIBDSA-N | 252.402 | 1.634 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](CN[C@@H]2C[C@H]3CNC[C@H]3C2)[C@@H](C)O[C@H]1C | false | CC1CC(C)C(CCC2CC3CCCC3C2)C1C | C1CC(CNC2CC3CNCC3C2)CO1 | 252.402 | 73.5374 | 1.6335 | 3 | 2 |
NCc1ccccc1NC(=O)c1cnc(Cl)cn1 | 702,058,771 | QKEQBSUDBKSIKO-UHFFFAOYSA-N | 262.7 | 1.841 | 0 | 10 | CDAE | null | NCc1ccccc1NC(=O)c1cnc(Cl)cn1 | true | CCC1CCCCC1CC(C)C1CCC(C)CC1 | O=C(Nc1ccccc1)c1cnccn1 | 262.7 | 69.3286 | 1.841 | 4 | 2 |
O=C(O)[C@@H](CNc1ccn2nncc2c1)CC1CC1 | 2,129,625,573 | KJLUWTFKXLOMFX-SNVBAGLBSA-N | 260.297 | 1.642 | 0 | 10 | CDAE | null | O=C(O)[C@@H](CNc1ccn2nncc2c1)CC1CC1 | true | CC(C)C(CCC1CCC2CCCC2C1)CC1CC1 | c1cn2nncc2cc1NCCCC1CC1 | 260.297 | 69.9435 | 1.6421 | 5 | 2 |
CCCN(CC)C1CN(C(=O)C[C@@]2(N)CCSC2)C1 | 2,141,168,717 | KAVPZIABMKCJFA-AWEZNQCLSA-N | 285.457 | 1.154 | 0 | 10 | CDAE | null | CCCN(CC)C1CN(C(=O)C[C@@]2(N)CCSC2)C1 | true | CCCC(CC)C1CC(C(C)CC2(C)CCCC2)C1 | O=C(CC1CCSC1)N1CCC1 | 285.457 | 81.3834 | 1.1536 | 4 | 1 |
CO[C@H]1C[C@H](C(=O)O)N(C(=O)N2C[C@H](C)[C@@H](C)[C@H]2C)C1 | 2,167,187,913 | SFWXGBDIQKGSTG-MTVMDMGHSA-N | 284.356 | 1.257 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](C(=O)O)N(C(=O)N2C[C@H](C)[C@@H](C)[C@H]2C)C1 | true | CCC1CC(C(C)C)C(C(C)C2CC(C)C(C)C2C)C1 | O=C(N1CCCC1)N1CCCC1 | 284.356 | 73.4358 | 1.2566 | 3 | 1 |
CCCN[C@@H](C[C@@H]1C[C@H]1COC)C1(O)CC(COC)C1 | 2,357,010,280 | DFBGSZAZCMUHPN-OEMZWJQQSA-N | 285.428 | 1.815 | 0 | 10 | CDAE | null | CCCN[C@@H](C[C@@H]1C[C@H]1COC)C1(O)CC(COC)C1 | true | CCCCC(CC1CC1CCC)C1(C)CC(CCC)C1 | C1CC(CCC2CC2)C1 | 285.428 | 79.7215 | 1.8147 | 4 | 2 |
NC(=O)[C@H](N=c1[nH]c(Cl)ncc1C1CC1)C1CC1 | 2,218,281,190 | MYUSASPEVRSKPQ-SECBINFHSA-N | 266.732 | 1.105 | 0 | 10 | CDAE | null | NC(=O)[C@H](N=c1[nH]c(Cl)ncc1C1CC1)C1CC1 | true | CC1CCC(C2CC2)C(CC(C(C)C)C2CC2)C1 | c1ncc(C2CC2)c(=NCC2CC2)[nH]1 | 266.732 | 66.8421 | 1.1051 | 3 | 2 |
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