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@@H](O)CN(C)c1ncnc(NN)c1C(C)C | 2,044,583,018 | NKQVOQWAUFGUFF-SECBINFHSA-N | 253.35 | 1.093 | 0 | 10 | CDAE | null | CC[C@@H](O)CN(C)c1ncnc(NN)c1C(C)C | true | CCC(C)CC(C)C1CCCC(CC)C1C(C)C | c1cncnc1 | 253.35 | 73.4989 | 1.0927 | 6 | 3 |
CCc1ccc(OCC(=O)N2CCO[C@@H]3C[C@H]32)cc1 | 646,741,613 | FQEXQRBWWYRWTD-ZIAGYGMSSA-N | 261.321 | 1.628 | 0 | 10 | CDAE | null | CCc1ccc(OCC(=O)N2CCO[C@@H]3C[C@H]32)cc1 | true | CCC1CCC(CCC(C)C2CCCC3CC32)CC1 | O=C(COc1ccccc1)N1CCOC2CC21 | 261.321 | 71.173 | 1.6275 | 3 | 0 |
CN[C@@](CO)(CC(C)C)CN1C[C@H](N(C)C)CC1(C)C | 2,207,688,616 | NVKUTYCGJAFWSL-ZBFHGGJFSA-N | 285.476 | 1.398 | 0 | 10 | CDAE | null | CN[C@@](CO)(CC(C)C)CN1C[C@H](N(C)C)CC1(C)C | true | CCC(CC)(CC(C)C)CC1CC(C(C)C)CC1(C)C | C1CCNC1 | 285.476 | 86.0755 | 1.3975 | 4 | 2 |
CC[C@H](C)[C@@H](CNC(=O)c1cnc(NC)cn1)OC | 381,301,899 | RADFDCVKGFGDMK-GXSJLCMTSA-N | 266.345 | 1.309 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](CNC(=O)c1cnc(NC)cn1)OC | true | CCC1CCC(C(C)CCC(CC)C(C)CC)CC1 | c1cnccn1 | 266.345 | 74.1639 | 1.3092 | 5 | 2 |
C[C@@H]1C[C@H]1CS(=O)(=O)N1C[C@H](CC(=O)O)C2(CC2)C1 | 2,274,018,433 | QFCIVAUFGFJZRW-VWYCJHECSA-N | 287.381 | 1.159 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CS(=O)(=O)N1C[C@H](CC(=O)O)C2(CC2)C1 | true | CC(C)CC1CC(C(C)(C)CC2CC2C)CC12CC2 | O=S(=O)(CC1CC1)N1CCC2(CC2)C1 | 287.381 | 70.0406 | 1.1589 | 3 | 1 |
Cc1cnc(CNC(=O)NC(C)(C)C(C)(C)C(=O)O)cn1 | 87,625,918 | BKVPMFJMLDHXRK-UHFFFAOYSA-N | 294.355 | 1.474 | 0 | 10 | CDAE | null | Cc1cnc(CNC(=O)NC(C)(C)C(C)(C)C(=O)O)cn1 | true | CC1CCC(CCC(C)CC(C)(C)C(C)(C)C(C)C)CC1 | c1cnccn1 | 294.355 | 77.6362 | 1.47362 | 4 | 3 |
COC(=O)[C@@]1(Oc2nccc(C(C)(C)C)n2)CCNC1 | 724,755,449 | NFOFYSMUOCBFHE-CQSZACIVSA-N | 279.34 | 1.058 | 0 | 10 | CDAE | null | COC(=O)[C@@]1(Oc2nccc(C(C)(C)C)n2)CCNC1 | true | CCC(C)C1(CC2CCCC(C(C)(C)C)C2)CCCC1 | c1cnc(OC2CCNC2)nc1 | 279.34 | 73.5937 | 1.058 | 6 | 1 |
COCCC(=O)Nc1cc(Cl)ccc1-c1nn[nH]n1 | 2,065,138,706 | DVXGCRUMSZFNIM-UHFFFAOYSA-N | 281.703 | 1.495 | 0 | 10 | CDAE | null | COCCC(=O)Nc1cc(Cl)ccc1-c1nn[nH]n1 | true | CCCCC(C)CC1CC(C)CCC1C1CCCC1 | c1ccc(-c2nn[nH]n2)cc1 | 281.703 | 69.7464 | 1.4951 | 5 | 2 |
CSC[C@H](NC(=O)Nc1ccc2ccnn2c1)C(=O)O | 2,287,066,539 | BZJKHZGVOFFOJL-JTQLQIEISA-N | 294.336 | 1.272 | 0 | 10 | CDAE | null | CSC[C@H](NC(=O)Nc1ccc2ccnn2c1)C(=O)O | true | CCCC(CC(C)CC1CCC2CCCC2C1)C(C)C | c1ccn2nccc2c1 | 294.336 | 77.1522 | 1.272 | 5 | 3 |
CCC1(NC(=O)[C@H](N)C2CCCC2)CCOCC1 | 2,031,961,299 | KHPPSALWHLIZIN-GFCCVEGCSA-N | 254.374 | 1.579 | 0 | 10 | CDAE | null | CCC1(NC(=O)[C@H](N)C2CCCC2)CCOCC1 | true | CCC1(CC(C)C(C)C2CCCC2)CCCCC1 | O=C(CC1CCCC1)NC1CCOCC1 | 254.374 | 71.1511 | 1.5793 | 3 | 2 |
CN1C[C@@H]2C[C@H](C1)N2C[C@@H](C(=N)NO)c1ccccc1 | 2,187,626,477 | LIJYTEHMICDTHN-HZSPNIEDSA-N | 274.368 | 1.115 | 0 | 10 | CDAE | null | CN1C[C@H]2C[C@@H](C1)N2C[C@@H](C(=N)NO)c1ccccc1 | false | CCC(C)C(CC1C2CC(C)CC1C2)C1CCCCC1 | c1ccc(CCN2C3CNCC2C3)cc1 | 274.368 | 78.2279 | 1.11457 | 4 | 3 |
CNCc1cccc(NC(=O)N2C[C@@H](C)[C@H]2C(=O)O)c1 | 2,155,718,477 | NOPBYEHVUDWZEV-SKDRFNHKSA-N | 277.324 | 1.343 | 0 | 10 | CDAE | null | CNCc1cccc(NC(=O)N2C[C@@H](C)[C@H]2C(=O)O)c1 | true | CCCC1CCCC(CC(C)C2CC(C)C2C(C)C)C1 | O=C(Nc1ccccc1)N1CCC1 | 277.324 | 75.5182 | 1.3428 | 3 | 3 |
CCn1nncc1CN[C@]1(C(=O)O)CCC[C@@H](C)C1 | 2,208,468,996 | CHQZJFPRLLYFHB-ZWNOBZJWSA-N | 266.345 | 1.421 | 0 | 10 | CDAE | null | CCn1nncc1CN[C@]1(C(=O)O)CCC[C@@H](C)C1 | true | CCC1CCCC1CCC1(C(C)C)CCCC(C)C1 | c1nn[nH]c1CNC1CCCCC1 | 266.345 | 70.5345 | 1.4211 | 5 | 2 |
CO[C@@H]1C[C@H](CNC[C@H]2C[C@]2(C)CO)C12CCC2 | 2,086,773,908 | WXCKFAIZLCGWKS-AAVRWANBSA-N | 253.386 | 1.8 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](CNC[C@H]2C[C@]2(C)CO)C12CCC2 | true | CCC1CC(CCCC2CC2(C)CC)C12CCC2 | C1CC2(C1)CCC2CNCC1CC1 | 253.386 | 71.3575 | 1.7997 | 3 | 2 |
C[C@@H]1C[C@]1(C)CN[C@@]1(C(=O)O)CCS(=O)(=O)[C@H](C)C1 | 2,349,197,460 | LPHHYNZSEGIRIT-WFFHOREQSA-N | 289.397 | 1.043 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)CN[C@@]1(C(=O)O)CCS(=O)(=O)[C@H](C)C1 | true | CC1CC(CCC2(C)CC2C)(C(C)C)CCC1(C)C | O=S1(=O)CCC(NCC2CC2)CC1 | 289.397 | 72.7403 | 1.0426 | 4 | 2 |
CN1CCCC[C@@H]1CN1C[C@]2(N)CCC[C@@]2(F)C1 | 2,077,380,523 | JEODBZPYSLGIQI-MGPQQGTHSA-N | 255.381 | 1.376 | 0 | 10 | CDAE | null | CN1CCCC[C@@H]1CN1C[C@]2(N)CCC[C@@]2(F)C1 | true | CC1CCCCC1CC1CC2(C)CCCC2(C)C1 | C1CCC(CN2CC3CCCC3C2)NC1 | 255.381 | 71.3174 | 1.376 | 3 | 1 |
COC(=O)[C@]1(C)CCN(C(=O)N[C@@H]2CC[C@@H]2C)C1 | 358,271,218 | PRQNTZYKYWHULI-OPQQBVKSSA-N | 254.33 | 1.38 | 0 | 10 | CDAE | null | COC(=O)[C@]1(C)CCN(C(=O)N[C@@H]2CC[C@@H]2C)C1 | true | CCC(C)C1(C)CCC(C(C)CC2CCC2C)C1 | O=C(NC1CCC1)N1CCCC1 | 254.33 | 67.0307 | 1.3795 | 3 | 1 |
COCc1ccccc1NS(=O)(=O)[C@@H]1CC[C@@H]1N | 2,316,343,696 | UKZOTWXJVCEMIF-CMPLNLGQSA-N | 270.354 | 1.064 | 0 | 10 | CDAE | null | COCc1ccccc1NS(=O)(=O)[C@@H]1CC[C@@H]1N | true | CCCC1CCCCC1CC(C)(C)C1CCC1C | O=S(=O)(Nc1ccccc1)C1CCC1 | 270.354 | 70.6949 | 1.0644 | 4 | 2 |
NC(=O)CCCC(=O)NC[C@H]1C[C@@H]1c1ccccc1 | 357,655,386 | OLBZJDKGIPEGRL-CHWSQXEVSA-N | 260.337 | 1.562 | 0 | 10 | CDAE | null | NC(=O)CCCC(=O)NC[C@H]1C[C@@H]1c1ccccc1 | true | CC(C)CCCC(C)CCC1CC1C1CCCCC1 | c1ccc(C2CC2)cc1 | 260.337 | 73.3451 | 1.5619 | 2 | 2 |
C[C@@H]1CNC[C@@H](C)C1NC(=O)[C@@H]1CCCc2nccn21 | 2,185,979,645 | DYHNAEGWXXDNTR-UTUOFQBUSA-N | 276.384 | 1.121 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H](C)C1NC(=O)[C@@H]1CCCc2nccn21 | true | CC1CCCC(C)C1CC(C)C1CCCC2CCCC21 | O=C(NC1CCNCC1)C1CCCc2nccn21 | 276.384 | 77.3304 | 1.1207 | 4 | 2 |
Cn1nc2c(c1N1CCO[C@H](CCN)C1)CCCCC2 | 2,176,031,277 | MMASOHZXHWOAJH-GFCCVEGCSA-N | 278.4 | 1.243 | 0 | 10 | CDAE | null | Cn1nc2c(c1N1CCO[C@H](CCN)C1)CCCCC2 | true | CCCC1CCCC(C2C(C)CC3CCCCCC32)C1 | C1CCc2n[nH]c(N3CCOCC3)c2CC1 | 278.4 | 80.0914 | 1.243 | 5 | 1 |
C[C@H](Oc1ncc(Cl)c(C(=O)O)n1)C(F)F | 2,244,240,507 | AUIFUTQZPCYFRN-VKHMYHEASA-N | 252.604 | 1.861 | 0 | 10 | CDAE | null | C[C@H](Oc1ncc(Cl)c(C(=O)O)n1)C(F)F | true | CC(C)C(C)CC1CCC(C)C(C(C)C)C1 | c1cncnc1 | 252.604 | 50.0953 | 1.8606 | 4 | 1 |
O=C(c1cnn(C2CCC2)c1)[C@@H]1CC[C@H]2CNC[C@H]2O1 | 2,296,431,457 | LFAMUKPAFBSWRY-LEWSCRJBSA-N | 275.352 | 1.558 | 0 | 10 | CDAE | null | O=C(c1cnn(C2CCC2)c1)[C@@H]1CC[C@H]2CNC[C@H]2O1 | true | CC(C1CCC2CCCC2C1)C1CCC(C2CCC2)C1 | O=C(c1cnn(C2CCC2)c1)C1CCC2CNCC2O1 | 275.352 | 73.7002 | 1.5578 | 5 | 1 |
CSCCC(=O)N[C@H]1CCCN(C(=O)C2CCC2)C1 | 1,427,622,629 | ZFBKKSIBKANHCH-LBPRGKRZSA-N | 284.425 | 1.647 | 0 | 10 | CDAE | null | CSCCC(=O)N[C@H]1CCCN(C(=O)C2CCC2)C1 | true | CCCCC(C)CC1CCCC(C(C)C2CCC2)C1 | O=C(C1CCC1)N1CCCCC1 | 284.425 | 78.0847 | 1.6468 | 3 | 1 |
CO[C@@H]1CC(N(C)CC[C@@](C)(N)C2CC2)C[C@H]1OC | 2,109,819,211 | ALVQQXYIKKCRAN-RBSFLKMASA-N | 270.417 | 1.628 | 0 | 10 | CDAE | null | CO[C@@H]1CC(N(C)CC[C@@](C)(N)C2CC2)C[C@H]1OC | true | CCC1CC(C(C)CCC(C)(C)C2CC2)CC1CC | C(CNC1CCCC1)CC1CC1 | 270.417 | 77.1794 | 1.6281 | 4 | 1 |
CN1CCOc2ccc(C(=O)N3CC[C@]3(C)CO)cc21 | 2,062,847,587 | OWWQMEKLBDGGEN-OAHLLOKOSA-N | 276.336 | 1.112 | 0 | 10 | CDAE | null | CN1CCOc2ccc(C(=O)N3CC[C@]3(C)CO)cc21 | true | CCC1(C)CCC1C(C)C1CCC2CCCC(C)C2C1 | O=C(c1ccc2c(c1)NCCO2)N1CCC1 | 276.336 | 76.3513 | 1.1121 | 4 | 1 |
CCN[C@@H]1CC[C@]2(CCO2)C[C@@H]1N(C)CC1(C)COC1 | 2,235,668,460 | XXGNPZQYPXVBGK-YCPHGPKFSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@]2(CCO2)C[C@@H]1N(C)CC1(C)COC1 | true | CCCC1CCC2(CCC2)CC1C(C)CC1(C)CCC1 | C1CC(NCC2COC2)CC2(C1)CCO2 | 282.428 | 79.9597 | 1.6444 | 4 | 1 |
CS[C@H]1CCCN(C(=O)CNC2CCCC2)C1 | 383,203,927 | OBUMLQJZTCXWME-LBPRGKRZSA-N | 256.415 | 1.873 | 0 | 10 | CDAE | null | CS[C@H]1CCCN(C(=O)CNC2CCCC2)C1 | true | CCC1CCCC(C(C)CCC2CCCC2)C1 | O=C(CNC1CCCC1)N1CCCCC1 | 256.415 | 73.3757 | 1.8726 | 3 | 1 |
CN(CC1(C)CCC1)C(=O)N1CCC(C(=N)NO)CC1 | 2,164,869,824 | PYBPHYUJZPDUBF-UHFFFAOYSA-N | 282.388 | 1.896 | 0 | 10 | CDAE | null | CN(CC1(C)CCC1)C(=O)N1CCC(C(=N)NO)CC1 | true | CCC(C)C1CCC(C(C)C(C)CC2(C)CCC2)CC1 | O=C(NCC1CCC1)N1CCCCC1 | 282.388 | 76.9299 | 1.89647 | 3 | 3 |
CC[C@](N)([C@@H](O)c1cnc(COC)n1C)C(F)(F)F | 2,338,062,166 | UGGUVQFMGJIZFC-UWVGGRQHSA-N | 281.278 | 1.27 | 0 | 10 | CDAE | null | CC[C@](N)([C@@H](O)c1cnc(COC)n1C)C(F)(F)F | true | CCCC1CCC(C(C)C(C)(CC)C(C)(C)C)C1C | c1c[nH]cn1 | 281.278 | 62.1452 | 1.2697 | 5 | 2 |
O[C@@H](CN1CCCNCC1)c1c(F)ccnc1Cl | 2,321,597,234 | HGRHCAOONPFJFS-JTQLQIEISA-N | 273.739 | 1.203 | 0 | 10 | CDAE | null | O[C@@H](CN1CCCNCC1)c1c(F)ccnc1Cl | true | CC1CCCC(C)C1C(C)CC1CCCCCC1 | c1cncc(CCN2CCCNCC2)c1 | 273.739 | 68.0915 | 1.2028 | 4 | 2 |
Cc1ncc(C=CC(=O)NC[C@@H]2CCCO2)s1 | 2,297,539,833 | HSDLAZMOGRQXAE-JTQLQIEISA-N | 252.339 | 1.76 | 0 | 10 | CDAE | null | Cc1ncc(C=CC(=O)NC[C@@H]2CCCO2)s1 | true | CC(CCC1CCCC1)CCC1CCC(C)C1 | O=C(C=Cc1cncs1)NCC1CCCO1 | 252.339 | 67.8687 | 1.75992 | 4 | 1 |
CNc1ncc(C)cc1C(=O)NC[C@@H]1C[C@@H]2C[C@H]2CO1 | 2,179,413,957 | XTNUJYDDUVFBQE-SRVKXCTJSA-N | 275.352 | 1.587 | 0 | 10 | CDAE | null | CNc1ncc(C)cc1C(=O)NC[C@@H]1C[C@@H]2C[C@H]2CO1 | true | CCC1CCC(C)CC1C(C)CCC1CCC2CC2C1 | O=C(NCC1CC2CC2CO1)c1cccnc1 | 275.352 | 76.8079 | 1.58652 | 4 | 2 |
C[C@@H]1O[C@@]2(C(=O)N[C@H]3CCCCC[C@H]3N)CC[C@H]1C2 | 1,908,116,011 | DNBDXQDFOWUUEL-AIUMHDJVSA-N | 266.385 | 1.72 | 0 | 10 | CDAE | null | C[C@@H]1O[C@@]2(C(=O)N[C@H]3CCCCC[C@H]3N)CC[C@H]1C2 | true | CC1CCCCCC1CC(C)C12CCC(C1)C(C)C2 | O=C(NC1CCCCCC1)C12CCC(CO1)C2 | 266.385 | 73.6101 | 1.7202 | 3 | 2 |
CSCC[C@@H](O)CCNC(=O)CNCC1CCCC1 | 2,272,536,136 | CFZOUWYVBAFSDX-ZDUSSCGKSA-N | 288.457 | 1.387 | 0 | 10 | CDAE | null | CSCC[C@@H](O)CCNC(=O)CNCC1CCCC1 | true | CCCCC(C)CCCC(C)CCCC1CCCC1 | C1CCCC1 | 288.457 | 81.4602 | 1.3865 | 4 | 3 |
CC(C)N1CC[C@](N)(c2cnc3c(c2)ncn3C)C1 | 2,224,650,131 | ZOUAMXUYBARNDS-CQSZACIVSA-N | 259.357 | 1.236 | 0 | 10 | CDAE | null | CC(C)N1CC[C@](N)(c2cnc3c(c2)ncn3C)C1 | true | CC(C)C1CCC(C)(C2CCC3C(C)CCC3C2)C1 | c1nc2cc(C3CCNC3)cnc2[nH]1 | 259.357 | 75.7004 | 1.2364 | 5 | 1 |
CC(C)c1conc1C(=O)N[C@@H]1CCC[C@H]1CN | 2,074,820,393 | QDXVQUSAZJXPHE-GXSJLCMTSA-N | 251.33 | 1.655 | 0 | 10 | CDAE | null | CC(C)c1conc1C(=O)N[C@@H]1CCC[C@H]1CN | true | CCC1CCCC1CC(C)C1CCCC1C(C)C | O=C(NC1CCCC1)c1ccon1 | 251.33 | 68.2416 | 1.6552 | 4 | 2 |
C[C@]1(CN)CCCN1C(=O)[C@@H]1CCCCC[C@H]1C(=O)O | 2,182,679,051 | FKSXKGRVRFUIOC-LALPHHSUSA-N | 282.384 | 1.607 | 0 | 10 | CDAE | null | C[C@]1(CN)CCCN1C(=O)[C@@H]1CCCCC[C@H]1C(=O)O | true | CCC1(C)CCCC1C(C)C1CCCCCC1C(C)C | O=C(C1CCCCCC1)N1CCCC1 | 282.384 | 76.1072 | 1.6073 | 3 | 2 |
CN(C(=O)[C@@H]1CCCC[C@@H]1N)[C@H]1CCCC[C@H]1O | 131,482,327 | UXDPMYOXFQFPAE-MROQNXINSA-N | 254.374 | 1.266 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CCCC[C@@H]1N)[C@H]1CCCC[C@H]1O | true | CC1CCCCC1C(C)C(C)C1CCCCC1C | O=C(NC1CCCCC1)C1CCCCC1 | 254.374 | 70.9662 | 1.2658 | 3 | 2 |
CCN[C@@H]1[C@H](SC(C)(C)CO)COCCC1(F)F | 2,035,873,622 | XPYPZOODCMROEX-NXEZZACHSA-N | 283.384 | 1.893 | 0 | 10 | CDAE | null | CCN[C@@H]1[C@H](SC(C)(C)CO)COCCC1(F)F | true | CCCC1C(CC(C)(C)CC)CCCCC1(C)C | C1CCCOCC1 | 283.384 | 70.3915 | 1.8928 | 4 | 2 |
CN=c1[nH]c(=NC[C@@]23CCC[C@H]2C3)c2cc[nH]c2[nH]1 | 2,089,021,487 | HFKKQHOJHLGWJN-XPTSAGLGSA-N | 257.341 | 1.446 | 0 | 10 | CDAE | null | CN=c1[nH]c(=NC[C@@]23CCC[C@H]2C3)c2cc[nH]c2[nH]1 | true | CCC1CC2CCCC2C(CCC23CCCC2C3)C1 | N=c1[nH]c(=NCC23CCCC2C3)c2cc[nH]c2[nH]1 | 257.341 | 73.3081 | 1.4455 | 2 | 3 |
CNC[C@]1(CN2CC[C@H](CO)[C@H]2C)CCOC(C)(C)C1 | 2,161,601,232 | FMGOEEBWSLLLCO-FMKPAKJESA-N | 284.444 | 1.484 | 0 | 10 | CDAE | null | CNC[C@]1(CN2CC[C@H](CO)[C@H]2C)CCOC(C)(C)C1 | true | CCCC1(CC2CCC(CC)C2C)CCCC(C)(C)C1 | C1CCN(CC2CCOCC2)C1 | 284.444 | 81.8525 | 1.4839 | 4 | 2 |
C[C@H]1COCCN1[C@@H](CN)c1c(F)cc(F)cc1F | 2,227,551,759 | OUNBESLMXBEPRM-UFBFGSQYSA-N | 274.286 | 1.824 | 0 | 10 | CDAE | null | C[C@H]1COCCN1[C@@H](CN)c1c(F)cc(F)cc1F | true | CCC(C1CCCCC1C)C1C(C)CC(C)CC1C | c1ccc(CN2CCOCC2)cc1 | 274.286 | 65.0984 | 1.8244 | 3 | 1 |
NC[C@]1(O)C[C@H](CNC2CC3(C2)CC2(CCC2)C3)C1 | 2,122,905,336 | RHOCQFOTERNFMY-YGUOUDRMSA-N | 264.413 | 1.789 | 0 | 10 | CDAE | null | NC[C@]1(O)C[C@H](CNC2CC3(C2)CC2(CCC2)C3)C1 | true | CCC1(C)CC(CCC2CC3(C2)CC2(CCC2)C3)C1 | C1CC(CNC2CC3(C2)CC2(CCC2)C3)C1 | 264.413 | 75.7039 | 1.7887 | 3 | 3 |
CC(C)[C@H](N)C(C)(C)C(=O)NC(C)(C)CCN(C)C | 2,096,088,129 | BSPPCABFOVUVAJ-LBPRGKRZSA-N | 271.449 | 1.842 | 0 | 10 | CDAE | null | CC(C)[C@H](N)C(C)(C)C(=O)NC(C)(C)CCN(C)C | true | CC(C)CCC(C)(C)CC(C)C(C)(C)C(C)C(C)C | 271.449 | 81.9871 | 1.8424 | 3 | 2 | |
Cc1cc2ncc(CN(C)C)c([C@H]3CN(C)CCO3)n2n1 | 72,377,292 | HSHNHSXWTHSCFC-CYBMUJFWSA-N | 289.383 | 1.102 | 0 | 10 | CDAE | null | Cc1cc2ncc(CN(C)C)c([C@H]3CN(C)CCO3)n2n1 | true | CC(C)CC1CCC2CC(C)CC2C1C1CCCC(C)C1 | c1cc(C2CNCCO2)n2nccc2n1 | 289.383 | 81.305 | 1.10242 | 6 | 0 |
C[C@H]1C[C@@H](C)CN([C@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)C1 | 58,615,760 | TWUOLLIJKLMUQZ-QKGCVVFFSA-N | 282.428 | 1.989 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)CN([C@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)C1 | false | CC1CC(C)CC(C(C)C(C)C2CC(C)CC(C)C2)C1 | O=C(CN1CCCCC1)N1CCOCC1 | 282.428 | 80.569 | 1.9886 | 3 | 0 |
CN(C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C)[C@H]1CCC[C@H]1O | 1,615,348,749 | AEBFYVWSEUUHHH-OLMTUDMXSA-N | 295.427 | 1.557 | 0 | 10 | CDAE | null | CN(C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C)[C@H]1CCC[C@H]1O | false | CC(CC1CC2CCCC(C1)C2C)C(C)C1CCCC1C | O=C(NC1CCCC1)NC1CC2CCCC(C1)N2 | 295.427 | 82.1525 | 1.5565 | 3 | 2 |
CC[C@](N)(Cn1cc(C(F)(F)F)cn1)C(=O)O | 2,026,509,423 | ZPLUBVRUFLXXKC-QMMMGPOBSA-N | 251.208 | 1.094 | 0 | 10 | CDAE | null | CC[C@](N)(Cn1cc(C(F)(F)F)cn1)C(=O)O | true | CCC(C)(CC1CCC(C(C)(C)C)C1)C(C)C | c1cn[nH]c1 | 251.208 | 52.0742 | 1.094 | 4 | 2 |
COc1ccc(-c2ncc3c(n2)CNCC3)cc1OC | 692,768,725 | NOUBBQHHASZCPX-UHFFFAOYSA-N | 271.32 | 1.807 | 0 | 10 | CDAE | null | COc1ccc(-c2ncc3c(n2)CNCC3)cc1OC | true | CCC1CCC(C2CCC3CCCCC3C2)CC1CC | c1ccc(-c2ncc3c(n2)CNCC3)cc1 | 271.32 | 75.9827 | 1.8065 | 5 | 1 |
CO[C@H]1C[C@@H](NC[C@H]2CS(=O)(=O)c3ccccc32)C1 | 2,343,158,935 | QPIZTOKAPMYRHY-SDDRHHMPSA-N | 281.377 | 1.325 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](NC[C@H]2CS(=O)(=O)c3ccccc32)C1 | true | CCC1CC(CCC2CC(C)(C)C3CCCCC23)C1 | O=S1(=O)CC(CNC2CCC2)c2ccccc21 | 281.377 | 73.0575 | 1.3245 | 4 | 1 |
Cc1ccccc1[C@@H](CC1CS(=O)(=O)C1)C(=O)O | 722,759,500 | DJZALPNHSCBZOA-GFCCVEGCSA-N | 268.334 | 1.598 | 0 | 10 | CDAE | null | Cc1ccccc1[C@@H](CC1CS(=O)(=O)C1)C(=O)O | true | CC(C)C(CC1CC(C)(C)C1)C1CCCCC1C | O=S1(=O)CC(CCc2ccccc2)C1 | 268.334 | 68.3166 | 1.59792 | 3 | 1 |
NC[C@H](Cc1nc(C2CCOCC2)no1)C(F)(F)F | 2,123,416,810 | UOUJTYDSCZURQR-QMMMGPOBSA-N | 279.262 | 1.643 | 0 | 10 | CDAE | null | NC[C@H](Cc1nc(C2CCOCC2)no1)C(F)(F)F | true | CCC(CC1CCC(C2CCCCC2)C1)C(C)(C)C | c1nc(C2CCOCC2)no1 | 279.262 | 59.3954 | 1.6433 | 5 | 1 |
NC(=S)[C@]12CN(C(=O)[C@@]34CCC[C@@H]3C4)C[C@H]1CCO2 | 2,333,837,166 | JNJVAJNSCNWTBU-MHWZDGSBSA-N | 280.393 | 1.08 | 0 | 10 | CDAE | null | NC(=S)[C@]12CN(C(=O)[C@@]34CCC[C@@H]3C4)C[C@H]1CCO2 | true | CC(C)C12CCCC1CC(C(C)C13CCCC1C3)C2 | O=C(N1CC2CCOC2C1)C12CCCC1C2 | 280.393 | 74.5464 | 1.0802 | 3 | 1 |
CCN1C[C@@H](NC(=O)[C@@]2(O)CCCC(C)(C)C2)CC1=O | 615,851,503 | SUUMWOPCDVWMPD-XHDPSFHLSA-N | 282.384 | 1.055 | 0 | 10 | CDAE | null | CCN1C[C@@H](NC(=O)[C@@]2(O)CCCC(C)(C)C2)CC1=O | true | CCC1CC(CC(C)C2(C)CCCC(C)(C)C2)CC1C | O=C1CC(NC(=O)C2CCCCC2)CN1 | 282.384 | 76.0005 | 1.0547 | 3 | 2 |
O=C(CSC1CCNCC1)N[C@@H]1CCC[C@H]2C[C@@H]21 | 710,628,402 | WNCUJQMOKAHUOZ-WCFLWFBJSA-N | 268.426 | 1.776 | 0 | 10 | CDAE | null | O=C(CSC1CCNCC1)N[C@@H]1CCC[C@H]2C[C@@H]21 | true | CC(CCC1CCCCC1)CC1CCCC2CC12 | O=C(CSC1CCNCC1)NC1CCCC2CC21 | 268.426 | 75.7284 | 1.7764 | 3 | 2 |
N=c1ccc(Cl)c(N2CC(=O)N[C@H]3CCCC[C@H]32)[nH]1 | 2,232,419,479 | YWENSYSDVVWQRH-VHSXEESVSA-N | 280.759 | 1.395 | 0 | 10 | CDAE | null | N=c1ccc(Cl)c(N2CC(=O)N[C@H]3CCCC[C@H]32)[nH]1 | true | CC1CCC(C)C(C2CC(C)CC3CCCCC32)C1 | N=c1cccc(N2CC(=O)NC3CCCCC32)[nH]1 | 280.759 | 73.1901 | 1.39497 | 3 | 3 |
O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(O)cc1 | 42,190,528 | RFASILRAHOYLJY-GJZGRUSLSA-N | 269.3 | 1.78 | 0 | 10 | CDAE | null | O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(O)cc1 | true | CC1CCC(C(C)CC2C(C)CC3CCCCC32)CC1 | O=C(NC1CCc2ccccc21)c1ccccc1 | 269.3 | 74.4668 | 1.7803 | 3 | 3 |
CCO[C@@H]1CC[C@H]([C@@H](N)CC[C@@H]2COCCO2)C1 | 2,054,450,300 | ZAFPSMVZXGRABX-DGAVXFQQSA-N | 257.374 | 1.715 | 0 | 10 | CDAE | null | CCO[C@@H]1CC[C@H]([C@@H](N)CC[C@@H]2COCCO2)C1 | true | CCCC1CCC(C(C)CCC2CCCCC2)C1 | C1CCC(CCCC2COCCO2)C1 | 257.374 | 70.5234 | 1.7145 | 4 | 1 |
Nc1cccc(NC(=O)N[C@@H]2CCCn3ncnc32)c1 | 2,195,454,065 | IODMETKATOJVCA-LLVKDONJSA-N | 272.312 | 1.517 | 0 | 10 | CDAE | null | Nc1cccc(NC(=O)N[C@@H]2CCCn3ncnc32)c1 | true | CC1CCCC(CC(C)CC2CCCC3CCCC32)C1 | O=C(Nc1ccccc1)NC1CCCn2ncnc21 | 272.312 | 75.0058 | 1.5169 | 5 | 3 |
CCC(CC)CNC(=O)N1C[C@H](C)C[C@H]1C(=O)O | 2,041,321,800 | KCVNRSRXGIIAOC-KOLCDFICSA-N | 256.346 | 1.927 | 0 | 10 | CDAE | null | CCC(CC)CNC(=O)N1C[C@H](C)C[C@H]1C(=O)O | true | CCC(CC)CCC(C)C1CC(C)CC1C(C)C | C1CCNC1 | 256.346 | 69.3815 | 1.9272 | 2 | 2 |
N[C@H](CNC[C@@H]1CCCC1(F)F)Cc1cnc[nH]1 | 2,028,087,814 | JBRWHCUZYQBZSS-UWVGGRQHSA-N | 258.316 | 1.305 | 0 | 10 | CDAE | null | N[C@H](CNC[C@@H]1CCCC1(F)F)Cc1cnc[nH]1 | true | CC(CCCC1CCCC1(C)C)CC1CCCC1 | c1ncc(CCCNCC2CCCC2)[nH]1 | 258.316 | 65.4248 | 1.3045 | 3 | 3 |
CO[C@H]1C[C@H]([C@H](N)[C@](C)(O)[C@H]2CC23CCC3)C[C@H]1OC | 2,283,699,633 | LPSOUWNVKJWIOG-JSLGZRHDSA-N | 283.412 | 1.695 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]([C@H](N)[C@](C)(O)[C@H]2CC23CCC3)C[C@H]1OC | true | CCC1CC(C(C)C(C)(C)C2CC23CCC3)CC1CC | C1CCC(CCC2CC23CCC3)C1 | 283.412 | 77.3082 | 1.6949 | 4 | 2 |
Fc1c(Cl)nc(Cl)[nH]c1=N[C@@H]1C[C@@H]2C[C@H]1CN2 | 2,302,286,490 | SNDSRHBPZZFKQR-HCWXCVPCSA-N | 277.13 | 1.507 | 0 | 10 | CDAE | null | Fc1c(Cl)nc(Cl)[nH]c1=N[C@@H]1C[C@@H]2C[C@H]1CN2 | true | CC1CC(C)C(C)C(CC2CC3CCC2C3)C1 | c1cc(=NC2CC3CC2CN3)[nH]cn1 | 277.13 | 62.4314 | 1.5067 | 3 | 2 |
CS[C@@H](COC(=O)N1C[C@H]2CC[C@H]2C1)[C@H](C)N | 2,007,545,033 | IASFFDHCEUCUKL-MMWGEVLESA-N | 258.387 | 1.544 | 0 | 10 | CDAE | null | CS[C@@H](COC(=O)N1C[C@H]2CC[C@H]2C1)[C@H](C)N | true | CCC(CCC(C)C1CC2CCC2C1)C(C)C | C1CC2CNCC12 | 258.387 | 70.0874 | 1.5436 | 4 | 1 |
COC1(CO)CCN(C[C@@H]2C[C@@](C)(F)CC[C@H]2N)CC1 | 2,174,168,884 | WYIDXZNMCRNHJT-MJBXVCDLSA-N | 288.407 | 1.315 | 0 | 10 | CDAE | null | COC1(CO)CCN(C[C@@H]2C[C@@](C)(F)CC[C@H]2N)CC1 | true | CCC1(CC)CCC(CC2CC(C)(C)CCC2C)CC1 | C1CCC(CN2CCCCC2)CC1 | 288.407 | 77.3292 | 1.3153 | 4 | 2 |
Cc1ccc(NC(=O)NC[C@H]2COCCN2C)c(C)n1 | 626,432,997 | REILHXFSVSDXKY-LBPRGKRZSA-N | 278.356 | 1.151 | 0 | 10 | CDAE | null | Cc1ccc(NC(=O)NC[C@H]2COCCN2C)c(C)n1 | true | CC1CCC(CC(C)CCC2CCCCC2C)C(C)C1 | O=C(NCC1COCCN1)Nc1cccnc1 | 278.356 | 77.9694 | 1.15054 | 4 | 2 |
CCN([C@@H]1CC[C@H](COC)[C@@H](N)C1)[C@@H]1CCN(C)C1 | 2,127,228,330 | UMFCDSJTTHSHSR-TUVASFSCSA-N | 269.433 | 1.155 | 0 | 10 | CDAE | null | CCN([C@@H]1CC[C@H](COC)[C@@H](N)C1)[C@@H]1CCN(C)C1 | true | CCCC1CCC(C(CC)C2CCC(C)C2)CC1C | C1CCC(NC2CCNC2)CC1 | 269.433 | 79.2624 | 1.1548 | 4 | 1 |
COC(=O)[C@@]1(NCC(F)(F)F)CCOc2ccccc21 | 37,973,317 | NNFMEWLOGGBCRY-GFCCVEGCSA-N | 289.253 | 1.989 | 0 | 10 | CDAE | null | COC(=O)[C@@]1(NCC(F)(F)F)CCOc2ccccc21 | true | CCC(C)C1(CCC(C)(C)C)CCCC2CCCCC21 | c1ccc2c(c1)CCCO2 | 289.253 | 64.3057 | 1.9893 | 4 | 1 |
CN(CCN(C)S(C)(=O)=O)[C@@H]1CCC(C)(C)C1 | 1,964,228,332 | ZEEPTCDFRUQSCO-LLVKDONJSA-N | 262.419 | 1.388 | 0 | 10 | CDAE | null | CN(CCN(C)S(C)(=O)=O)[C@@H]1CCC(C)(C)C1 | true | CC(CCC(C)C(C)(C)C)C1CCC(C)(C)C1 | C1CCCC1 | 262.419 | 71.5238 | 1.3883 | 3 | 0 |
Cc1ccccc1S(=O)(=O)NC[C@@]1(CN)CCCOC1 | 700,953,816 | NEOVKVPDYJAHKU-AWEZNQCLSA-N | 298.408 | 1.029 | 0 | 10 | CDAE | null | Cc1ccccc1S(=O)(=O)NC[C@@]1(CN)CCCOC1 | true | CCC1(CCC(C)(C)C2CCCCC2C)CCCCC1 | O=S(=O)(NCC1CCCOC1)c1ccccc1 | 298.408 | 77.9079 | 1.02882 | 4 | 2 |
CC[C@@H]1C[C@@]1(N)C(=O)N1CC(C)(C)OC(C)(C)C1 | 2,085,332,862 | CYXPSSMPNJOXEY-YGRLFVJLSA-N | 254.374 | 1.53 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@]1(N)C(=O)N1CC(C)(C)OC(C)(C)C1 | true | CCC1CC1(C)C(C)C1CC(C)(C)CC(C)(C)C1 | O=C(C1CC1)N1CCOCC1 | 254.374 | 71.1394 | 1.5298 | 3 | 1 |
COC(=O)c1cc(CN[C@@H]2CCC3(CC3)C2)n(C)n1 | 1,876,379,876 | LCTCJMFBLIVSLU-SNVBAGLBSA-N | 263.341 | 1.629 | 0 | 10 | CDAE | null | COC(=O)c1cc(CN[C@@H]2CCC3(CC3)C2)n(C)n1 | true | CCC(C)C1CC(C)C(CCC2CCC3(CC3)C2)C1 | c1cc(CNC2CCC3(CC3)C2)[nH]n1 | 263.341 | 70.6932 | 1.629 | 5 | 1 |
CCCC[C@H](O)CN1C[C@H](CN)CC12CCOCC2 | 2,104,238,139 | WJQZKDYZMZIBTF-KBPBESRZSA-N | 270.417 | 1.367 | 0 | 10 | CDAE | null | CCCC[C@H](O)CN1C[C@H](CN)CC12CCOCC2 | true | CCCCC(C)CC1CC(CC)CC12CCCCC2 | C1CNC2(C1)CCOCC2 | 270.417 | 77.0502 | 1.3673 | 4 | 2 |
Cc1cc(COC(=O)c2ccn(C3CCOCC3)n2)no1 | 860,394,516 | MNARXAFCADJSEN-UHFFFAOYSA-N | 291.307 | 1.888 | 0 | 10 | CDAE | null | Cc1cc(COC(=O)c2ccn(C3CCOCC3)n2)no1 | true | CC1CCC(CCC(C)C2CCC(C3CCCCC3)C2)C1 | O=C(OCc1ccon1)c1ccn(C2CCOCC2)n1 | 291.307 | 71.6765 | 1.88802 | 7 | 0 |
CO[C@@H]1CC[C@H](CN(C)C[C@@H](O)CNC(C)(C)C)C1 | 2,118,245,492 | PQOVCZOANFPNFA-MELADBBJSA-N | 272.433 | 1.482 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](CN(C)C[C@@H](O)CNC(C)(C)C)C1 | true | CCC1CCC(CC(C)CC(C)CCC(C)(C)C)C1 | C1CCCC1 | 272.433 | 79.3975 | 1.4823 | 4 | 2 |
CCN[C@H](CCOCCCOC(C)(C)C)C(=O)OC | 2,125,511,131 | UIKSJWFLVHIWSC-GFCCVEGCSA-N | 275.389 | 1.749 | 0 | 10 | CDAE | null | CCN[C@H](CCOCCCOC(C)(C)C)C(=O)OC | true | CCCC(CCCCCCCC(C)(C)C)C(C)CC | 275.389 | 75.2387 | 1.7494 | 5 | 1 | |
CCc1noc(COC2CCN(C3CCOCC3)CC2)n1 | 1,849,669,796 | YEFZEEJDACRKEE-UHFFFAOYSA-N | 295.383 | 1.792 | 0 | 10 | CDAE | null | CCc1noc(COC2CCN(C3CCOCC3)CC2)n1 | true | CCC1CCC(CCC2CCC(C3CCCCC3)CC2)C1 | c1noc(COC2CCN(C3CCOCC3)CC2)n1 | 295.383 | 76.901 | 1.792 | 6 | 0 |
CC(C)N(CCN(C)C)[C@]1(CN)CCOC1(C)C | 688,147,239 | KUILXCYUUDXMDE-AWEZNQCLSA-N | 257.422 | 1.155 | 0 | 10 | CDAE | null | CC(C)N(CCN(C)C)[C@]1(CN)CCOC1(C)C | true | CCC1(C(CCC(C)C)C(C)C)CCCC1(C)C | C1CCOC1 | 257.422 | 76.8294 | 1.1548 | 4 | 1 |
CN(C)CC[C@H]1CCCCN1Cc1cncc(CN)c1 | 721,499,265 | GYHQKSHKSLEEDQ-MRXNPFEDSA-N | 276.428 | 1.847 | 0 | 10 | CDAE | null | CN(C)CC[C@H]1CCCCN1Cc1cncc(CN)c1 | true | CCC1CCCC(CC2CCCCC2CCC(C)C)C1 | c1cncc(CN2CCCCC2)c1 | 276.428 | 83.3484 | 1.8465 | 4 | 1 |
CC1(C)CCC[C@H](NC[C@H](O)CN2CCOCC2)CC1 | 697,601,858 | BYXNTRPFDPATTI-GJZGRUSLSA-N | 284.444 | 1.628 | 0 | 10 | CDAE | null | CC1(C)CCC[C@H](NC[C@H](O)CN2CCOCC2)CC1 | true | CC(CCC1CCCC(C)(C)CC1)CC1CCCCC1 | C1CCCC(NCCCN2CCOCC2)CC1 | 284.444 | 81.9225 | 1.628 | 4 | 2 |
CN[C@@H](CN1CCC[C@H](OC(F)F)C1)C(C)C | 2,214,687,937 | XEIWIRVOCBJUAB-QWRGUYRKSA-N | 250.333 | 1.934 | 0 | 10 | CDAE | null | CN[C@@H](CN1CCC[C@H](OC(F)F)C1)C(C)C | true | CCC(CC1CCCC(CC(C)C)C1)C(C)C | C1CCNCC1 | 250.333 | 64.2367 | 1.934 | 3 | 1 |
CC(C)N(CCCN1CCCC1)C[C@H]1CCCN1 | 232,642,681 | UBFYYQPQUPIJPE-OAHLLOKOSA-N | 253.434 | 1.935 | 0 | 10 | CDAE | null | CC(C)N(CCCN1CCCC1)C[C@H]1CCCN1 | true | CC(C)C(CCCC1CCCC1)CC1CCCC1 | C1CNC(CNCCCN2CCCC2)C1 | 253.434 | 78.0247 | 1.9347 | 3 | 1 |
CCO[C@H](CC)[C@H](NN)c1c2c(nn1C)CCC2 | 686,048,077 | AMZPYXBBFCOSKC-NEPJUHHUSA-N | 252.362 | 1.228 | 0 | 10 | CDAE | null | CCO[C@H](CC)[C@H](NN)c1c2c(nn1C)CCC2 | true | CCCC(CC)C(CC)C1C(C)CC2CCCC21 | c1[nH]nc2c1CCC2 | 252.362 | 71.0021 | 1.2283 | 5 | 2 |
O=C1CC[C@@H]2CNCC[C@H]2N1CCn1cc(Cl)cn1 | 312,894,494 | BXHDKDSZNVUPHH-ZYHUDNBSSA-N | 282.775 | 1.137 | 0 | 10 | CDAE | null | O=C1CC[C@@H]2CNCC[C@H]2N1CCn1cc(Cl)cn1 | true | CC1CCC(CCC2C(C)CCC3CCCCC32)C1 | O=C1CCC2CNCCC2N1CCn1cccn1 | 282.775 | 72.9487 | 1.137 | 4 | 1 |
CN1CCN(C2C[C@@H]3CCCCC[C@H]3C2)[C@@H](CN)C1 | 2,097,078,182 | KJTWAFHXHLFNND-DZKIICNBSA-N | 265.445 | 1.92 | 0 | 10 | CDAE | null | CN1CCN(C2C[C@@H]3CCCCC[C@H]3C2)[C@@H](CN)C1 | true | CCC1CC(C)CCC1C1CC2CCCCCC2C1 | C1CCC2CC(N3CCNCC3)CC2CC1 | 265.445 | 80.1324 | 1.92 | 3 | 1 |
COCCOCCCN(C)C[C@H](C(N)=S)C1CCC1 | 2,129,755,180 | FYNDZBKYHBXCOF-ZDUSSCGKSA-N | 288.457 | 1.674 | 0 | 10 | CDAE | null | COCCOCCCN(C)C[C@H](C(N)=S)C1CCC1 | true | CCCCCCCCC(C)CC(C(C)C)C1CCC1 | C1CCC1 | 288.457 | 82.4254 | 1.6737 | 4 | 1 |
C[C@H](N[C@](C)(C(=O)O)[C@]1(C)CCN1)[C@@H]1CCSC1 | 2,324,389,282 | FLEZFRLNVOJTRE-JULQROHOSA-N | 272.414 | 1.313 | 0 | 10 | CDAE | null | C[C@H](N[C@](C)(C(=O)O)[C@]1(C)CCN1)[C@@H]1CCSC1 | true | CC(CC(C)(C(C)C)C1(C)CCC1)C1CCCC1 | C1CC(CNCC2CCSC2)N1 | 272.414 | 75.0952 | 1.3129 | 4 | 3 |
CN[C@@](C)(CN(C)CC1CCC(C)CC1)C(=O)O | 2,049,521,964 | JZKROQWGOAVEDG-YIZWMMSDSA-N | 256.39 | 1.807 | 0 | 10 | CDAE | null | CN[C@@](C)(CN(C)CC1CCC(C)CC1)C(=O)O | true | CCC(C)(CC(C)CC1CCC(C)CC1)C(C)C | C1CCCCC1 | 256.39 | 73.7195 | 1.8072 | 3 | 2 |
Cn1nnc2c1CCN(C(=S)NC1CCCCC1)C2 | 1,963,368,338 | WZGJXXMIEJCRQQ-UHFFFAOYSA-N | 279.413 | 1.38 | 0 | 10 | CDAE | null | Cn1nnc2c1CCN(C(=S)NC1CCCCC1)C2 | true | CC(CC1CCCCC1)C1CCC2C(C)CCC2C1 | S=C(NC1CCCCC1)N1CCc2[nH]nnc2C1 | 279.413 | 77.7237 | 1.3804 | 4 | 1 |
CO[C@@H]1CC(N[C@H]2CC[C@@H]3C[C@H]2CO3)C[C@H]1OC | 2,312,736,848 | NKHXZBYJOJDEOA-JWZAGAIZSA-N | 255.358 | 1.336 | 0 | 10 | CDAE | null | CO[C@@H]1CC(N[C@H]2CC[C@@H]3C[C@H]2CO3)C[C@H]1OC | true | CCC1CC(CC2CCC3CCC2C3)CC1CC | C1CCC(NC2CCC3CC2CO3)C1 | 255.358 | 68.6207 | 1.3359 | 4 | 1 |
C[C@@H]1CN(C(=O)c2cccc(Cl)c2O)CC[S@@]1=O | 1,970,338,383 | MWFJDACMUWDMQC-CVJBHZAOSA-N | 287.768 | 1.639 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)c2cccc(Cl)c2O)CC[S@@]1=O | true | CC1CCC(C(C)C2CCCC(C)C2C)CC1C | O=C(c1ccccc1)N1CCS(=O)CC1 | 287.768 | 71.4917 | 1.6386 | 3 | 1 |
O=C(N[C@@H]1[C@@H]2C[C@@H]3[C@@H]1OC[C@@H]3C2)c1cc(C2CC2)[nH]n1 | 1,773,986,158 | PFEMBBXNRXZMBA-YHMRHEDISA-N | 273.336 | 1.44 | 0 | 10 | CDAE | null | O=C(N[C@@H]1[C@H]2C[C@H]3CO[C@H]1[C@H]3C2)c1cc(C2CC2)[nH]n1 | false | CC(CC1C2CC3CCC1C3C2)C1CCC(C2CC2)C1 | O=C(NC1C2CC3COC1C3C2)c1cc(C2CC2)[nH]n1 | 273.336 | 71.2609 | 1.4403 | 3 | 2 |
C[C@H]1[C@@H](C)N(C)CC[C@]1(N)c1ccn(CC(F)F)n1 | 2,278,717,245 | YMRVDPLLUBBGQT-OPQQBVKSSA-N | 272.343 | 1.662 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)[C@@](N)(c2ccn(CC(F)F)n2)CCN1C | false | CC(C)CC1CCC(C2(C)CCC(C)C(C)C2C)C1 | c1cc(C2CCNCC2)n[nH]1 | 272.343 | 69.9694 | 1.6623 | 4 | 1 |
CC(C)[C@H](C)[C@@H](C)N(C)S(=O)(=O)CC1CNC1 | 2,301,700,765 | JQDDJGHZNDPGLR-WDEREUQCSA-N | 262.419 | 1.148 | 0 | 10 | CDAE | null | CC(C)[C@H](C)[C@@H](C)N(C)S(=O)(=O)CC1CNC1 | true | CC(C)C(C)C(C)C(C)C(C)(C)CC1CCC1 | C1CNC1 | 262.419 | 71.3735 | 1.148 | 3 | 1 |
N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1CCC[C@H]1O | 1,926,599,639 | BXUQIVPKRVWHMW-YNEHKIRRSA-N | 254.374 | 1.314 | 0 | 10 | CDAE | null | N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1CCC[C@H]1O | true | CC(CC1CCCCC1)C(C)CC1CCCC1C | O=C(CCC1CCCCC1)NC1CCCC1 | 254.374 | 70.9559 | 1.3137 | 3 | 3 |
Cc1cc(C(N)=S)nc(N2CCC[C@@]23CCOC3)c1 | 2,087,735,652 | FBVQUMVTOGNQIJ-AWEZNQCLSA-N | 277.393 | 1.784 | 0 | 10 | CDAE | null | Cc1cc(C(N)=S)nc(N2CCC[C@@]23CCOC3)c1 | true | CC1CC(C(C)C)CC(C2CCCC23CCCC3)C1 | c1ccc(N2CCCC23CCOC3)nc1 | 277.393 | 79.6084 | 1.78352 | 4 | 1 |
COc1cc(N2CCC[C@H](N)[C@@H]2C)ccc1[N+](=O)[O-] | 381,815,434 | VWPJALYBROZZMH-ONGXEEELSA-N | 265.313 | 1.919 | 0 | 10 | CDAE | null | COc1cc(N2CCC[C@H](N)[C@@H]2C)ccc1[N+](=O)[O-] | true | CCC1CC(C2CCCC(C)C2C)CCC1C(C)C | c1ccc(N2CCCCC2)cc1 | 265.313 | 73.6658 | 1.9194 | 5 | 1 |
CCC1CCC([C@@H](O)[C@H](N)c2ccn(C)n2)CC1 | 2,049,424,776 | KVAISFVWGAVXIT-GVOSGWPFSA-N | 251.374 | 1.997 | 0 | 10 | CDAE | null | CCC1CCC([C@@H](O)[C@H](N)c2ccn(C)n2)CC1 | true | CCC1CCC(C(C)C(C)C2CCC(C)C2)CC1 | c1cc(CCC2CCCCC2)n[nH]1 | 251.374 | 71.8822 | 1.9972 | 4 | 2 |
CC1([C@H](O)C(=O)c2ccnc3c2CCO3)CC=CC1 | 2,270,799,719 | OBJMMMYEKXJXJQ-CYBMUJFWSA-N | 259.305 | 1.916 | 0 | 10 | CDAE | null | CC1([C@H](O)C(=O)c2ccnc3c2CCO3)CC=CC1 | true | CC(C1CCCC2CCCC21)C(C)C1(C)CCCC1 | O=C(CC1CC=CC1)c1ccnc2c1CCO2 | 259.305 | 70.2543 | 1.9164 | 4 | 1 |
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