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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1nsc(C)c1NC[C@H]1CCC2(CNC2)O1 | 2,247,484,547 | WQJHUOLRQBNWQK-SNVBAGLBSA-N | 253.371 | 1.693 | 0 | 10 | CDAE | null | Cc1nsc(C)c1NC[C@H]1CCC2(CNC2)O1 | true | CC1CCC(C)C1CCC1CCC2(CCC2)C1 | c1nscc1NCC1CCC2(CNC2)O1 | 253.371 | 69.7854 | 1.69284 | 5 | 2 |
C[C@@H](N[C@@]1(C(=O)O)CCC[C@H]1C)c1ccnn1C | 2,322,166,383 | XTMZFSDCQNGSQE-BREBYQMCSA-N | 251.33 | 1.714 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@]1(N[C@H](C)c1ccnn1C)C(=O)O | false | CC1CCCC1C(C)CC1(C(C)C)CCCC1C | c1cc(CNC2CCCC2)[nH]n1 | 251.33 | 68.1405 | 1.7141 | 4 | 2 |
COCCC1(CNC(=O)[C@H]2CC(C)(C)CN2)CC1 | 1,912,602,030 | NGDXESOPKSVQGF-LLVKDONJSA-N | 254.374 | 1.307 | 0 | 10 | CDAE | null | COCCC1(CNC(=O)[C@H]2CC(C)(C)CN2)CC1 | true | CCCCC1(CCC(C)C2CCC(C)(C)C2)CC1 | O=C(NCC1CC1)C1CCCN1 | 254.374 | 71.3584 | 1.3074 | 3 | 2 |
Cc1cn2ccnc(N3CCC[C@H]3[C@@H]3CCCN3)c2n1 | 2,232,778,613 | WBYKMPJGGDIIHH-STQMWFEESA-N | 271.368 | 1.759 | 0 | 10 | CDAE | null | Cc1cn2ccnc(N3CCC[C@H]3[C@@H]3CCCN3)c2n1 | true | CC1CC2CCCC(C3CCCC3C3CCCC3)C2C1 | c1cn2ccnc2c(N2CCCC2C2CCCN2)n1 | 271.368 | 79.1167 | 1.75852 | 5 | 1 |
COc1ccc(CNC(=O)C2(C(=O)N(C)C)CC2)cc1 | 431,630,354 | JQLCABLAHZMCQE-UHFFFAOYSA-N | 276.336 | 1.18 | 0 | 10 | CDAE | null | COc1ccc(CNC(=O)C2(C(=O)N(C)C)CC2)cc1 | true | CCC1CCC(CCC(C)C2(C(C)C(C)C)CC2)CC1 | O=C(NCc1ccccc1)C1CC1 | 276.336 | 75.2017 | 1.1798 | 3 | 1 |
CO[C@H](CN1CCN(C[C@H](C)O)C[C@H]1C)C1CCCC1 | 660,329,256 | VPEYEQBCEDRWRG-IJEWVQPXSA-N | 284.444 | 1.579 | 0 | 10 | CDAE | null | CO[C@H](CN1CCN(C[C@H](C)O)C[C@H]1C)C1CCCC1 | true | CCC(CC1CCC(CC(C)C)CC1C)C1CCCC1 | C1CCC(CCN2CCNCC2)C1 | 284.444 | 81.9108 | 1.5785 | 4 | 1 |
NCc1nc(C(=O)NC2CC3(C2)C[C@@H]3C(F)(F)F)co1 | 2,205,148,868 | RDQNOPKIUGGSPI-WINXVSCGSA-N | 289.257 | 1.594 | 0 | 10 | CDAE | null | NCc1nc(C(=O)NC2CC3(C2)C[C@@H]3C(F)(F)F)co1 | true | CCC1CCC(C(C)CC2CC3(C2)CC3C(C)(C)C)C1 | O=C(NC1CC2(CC2)C1)c1cocn1 | 289.257 | 61.4776 | 1.5941 | 4 | 2 |
COCc1c(C(=O)C23CCC(CC2)O3)cnn1C | 2,071,966,569 | IBYQXXVFVUYHQQ-UHFFFAOYSA-N | 250.298 | 1.461 | 0 | 10 | CDAE | null | COCc1c(C(=O)C23CCC(CC2)O3)cnn1C | true | CCCC1C(C)CCC1C(C)C12CCC(CC1)C2 | O=C(c1cn[nH]c1)C12CCC(CC1)O2 | 250.298 | 64.3235 | 1.4608 | 5 | 0 |
CN(C(=O)[C@H]1CNC12CCC2)[C@H]1CCOC1(C)C | 2,317,137,957 | KAOTUSVPXCLUCZ-MNOVXSKESA-N | 252.358 | 1.154 | 0 | 10 | CDAE | null | CN(C(=O)[C@H]1CNC12CCC2)[C@H]1CCOC1(C)C | true | CC(C(C)C1CCC12CCC2)C1CCCC1(C)C | O=C(NC1CCOC1)C1CNC12CCC2 | 252.358 | 69.2807 | 1.1544 | 3 | 1 |
COc1nsc(OC)c1[C@@H](N)[C@@H](O)c1ccnc(C)c1 | 2,148,716,335 | BMUVXIPDWLSSBJ-MNOVXSKESA-N | 295.364 | 1.597 | 0 | 10 | CDAE | null | COc1nsc(OC)c1[C@@H](N)[C@@H](O)c1ccnc(C)c1 | true | CCC1CCC(CC)C1C(C)C(C)C1CCCC(C)C1 | c1cc(CCc2cnsc2)ccn1 | 295.364 | 76.0802 | 1.59712 | 7 | 2 |
CN(C)CCCCCNC(=O)C[C@H]1N[C@@H]2CC[C@H]1C2 | 2,273,137,631 | UDLKKGNVJMEIII-BFHYXJOUSA-N | 267.417 | 1.365 | 0 | 10 | CDAE | null | CN(C)CCCCCNC(=O)C[C@H]1N[C@@H]2CC[C@H]1C2 | true | CC(C)CCCCCCC(C)CC1CC2CCC1C2 | C1CC2CC1CN2 | 267.417 | 78.0844 | 1.3651 | 3 | 2 |
CCCc1nn(C)c(N2CC(c3cnn(C)c3)C2)c1N | 2,195,364,795 | WMEXFVCWKWPMKO-UHFFFAOYSA-N | 274.372 | 1.292 | 0 | 10 | CDAE | null | CCCc1nn(C)c(N2CC(c3cnn(C)c3)C2)c1N | true | CCCC1CC(C)C(C2CC(C3CCC(C)C3)C2)C1C | c1cc(N2CC(c3cn[nH]c3)C2)[nH]n1 | 274.372 | 79.7774 | 1.2921 | 6 | 1 |
NCCCCCCNC(=O)[C@H]1CC[C@@H]2C[C@H]1CO2 | 2,312,734,233 | KADOOGHYYVIEEO-XQQFMLRXSA-N | 254.374 | 1.437 | 0 | 10 | CDAE | null | NCCCCCCNC(=O)[C@H]1CC[C@@H]2C[C@H]1CO2 | true | CCCCCCCCC(C)C1CCC2CCC1C2 | C1CC2COC(C1)C2 | 254.374 | 71.1031 | 1.4368 | 3 | 2 |
C[C@H]1N(C)CC[C@@]1(C[C@]12COC[C@H](C1)C2)OCCN | 2,276,818,626 | QDPDUQPSTSUUKS-KBXIAJHMSA-N | 268.401 | 1.241 | 0 | 10 | CDAE | null | C[C@H]1N(C)CC[C@@]1(C[C@]12COC[C@H](C1)C2)OCCN | true | CCCCC1(CC23CCCC(C2)C3)CCC(C)C1C | C1CC(CC23COCC(C2)C3)CN1 | 268.401 | 75.0394 | 1.2412 | 4 | 1 |
COc1cc(NC[C@@H]2CCS(=O)(=O)C2)c(F)cc1N | 227,846,473 | LXIFDCQFAQJWPI-QMMMGPOBSA-N | 288.344 | 1.263 | 0 | 10 | CDAE | null | COc1cc(NC[C@@H]2CCS(=O)(=O)C2)c(F)cc1N | true | CCC1CC(CCC2CCC(C)(C)C2)C(C)CC1C | O=S1(=O)CCC(CNc2ccccc2)C1 | 288.344 | 72.6149 | 1.2631 | 5 | 2 |
CCNC[C@H](Cc1nncn1CC)C1CCOCC1 | 2,097,367,452 | MOFZBNKCADDTFN-ZDUSSCGKSA-N | 266.389 | 1.493 | 0 | 10 | CDAE | null | CCNC[C@H](Cc1nncn1CC)C1CCOCC1 | true | CCCCC(CC1CCCC1CC)C1CCCCC1 | c1nnc(CCC2CCOCC2)[nH]1 | 266.389 | 74.9767 | 1.4928 | 5 | 1 |
CCc1cnc([C@H](CN)N2CC[C@H](COC)C2)nc1 | 2,130,542,075 | SHUYVSNUUURPHN-STQMWFEESA-N | 264.373 | 1.007 | 0 | 10 | CDAE | null | CCc1cnc([C@H](CN)N2CC[C@H](COC)C2)nc1 | true | CCCC1CCC(C(CC)C2CCC(CC)CC2)C1 | c1cnc(CN2CCCC2)nc1 | 264.373 | 74.7614 | 1.0071 | 5 | 1 |
C[C@@H](CN1CCCNCC1)OC(=O)OCC(C)(C)C | 2,139,877,318 | YNOSYOHIRZHEKG-LBPRGKRZSA-N | 272.389 | 1.87 | 0 | 10 | CDAE | null | C[C@@H](CN1CCCNCC1)OC(=O)OCC(C)(C)C | true | CC(CCC(C)(C)C)CC(C)CC1CCCCCC1 | C1CNCCNC1 | 272.389 | 75.2767 | 1.8695 | 5 | 1 |
Cc1ncc(CN(C)[C@H](CN)[C@H]2CC[C@H](C)O2)s1 | 400,095,576 | FKYLZAHJXCLQQA-ZWKOPEQDSA-N | 269.414 | 1.778 | 0 | 10 | CDAE | null | Cc1ncc(CN(C)[C@H](CN)[C@H]2CC[C@H](C)O2)s1 | true | CCC(C(C)CC1CCC(C)C1)C1CCC(C)C1 | c1ncc(CNCC2CCCO2)s1 | 269.414 | 74.7294 | 1.77812 | 5 | 1 |
C[C@H]1CC[C@@](N)(CNCc2ccc(S(C)(=O)=O)cc2)C1 | 2,194,523,571 | CBXPZGDYCUGQSF-WFASDCNBSA-N | 296.436 | 1.697 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@](N)(CNCc2ccc(S(C)(=O)=O)cc2)C1 | true | CC1CCC(C)(CCCC2CCC(C(C)(C)C)CC2)C1 | c1ccc(CNCC2CCCC2)cc1 | 296.436 | 81.1919 | 1.6972 | 4 | 2 |
CC[C@@]1(N)CCCN(C(=O)[C@@H]2C[C@H]3COC[C@H](C3)C2)C1 | 2,206,832,629 | QRWDLMVFZSVIBB-ORIJERBGSA-N | 280.412 | 1.779 | 0 | 10 | CDAE | null | CC[C@@]1(N)CCCN(C(=O)[C@H]2C[C@@H]3COC[C@@H](C3)C2)C1 | false | CCC1(C)CCCC(C(C)C2CC3CCCC(C3)C2)C1 | O=C(C1CC2COCC(C2)C1)N1CCCCC1 | 280.412 | 78.1634 | 1.779 | 3 | 1 |
CO[C@@H]1CC[C@H](N[C@@]2(C(=O)O)C[C@@H]3COC[C@@H]3C2)C1 | 2,348,151,718 | BKHJNANLBKXYQS-SVPLCASGSA-N | 269.341 | 1.023 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](N[C@]2(C(=O)O)C[C@H]3COC[C@H]3C2)C1 | false | CCC1CCC(CC2(C(C)C)CC3CCCC3C2)C1 | C1CCC(NC2CC3COCC3C2)C1 | 269.341 | 68.9715 | 1.0233 | 4 | 2 |
C[C@H](NCCC(=O)N1CCN(C)CC1)[C@@H]1CC12CCC2 | 2,283,766,446 | WYCVRCWGXMRDQP-KBPBESRZSA-N | 279.428 | 1.319 | 0 | 10 | CDAE | null | C[C@H](NCCC(=O)N1CCN(C)CC1)[C@@H]1CC12CCC2 | true | CC1CCC(C(C)CCCC(C)C2CC23CCC3)CC1 | O=C(CCNCC1CC12CCC2)N1CCNCC1 | 279.428 | 80.5497 | 1.3188 | 3 | 1 |
CO[C@H]1CC[C@@H]2CN(C[C@@H]3CCCC(=O)N3)C[C@@H]21 | 2,311,214,209 | CYCDQWFUBFQNQO-VOAKCMCISA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@H]2CN(C[C@@H]3CCCC(=O)N3)C[C@@H]21 | true | CCC1CCC2CC(CC3CCCC(C)C3)CC12 | O=C1CCCC(CN2CC3CCCC3C2)N1 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
C[C@@H]1CC[C@@H]([C@H](N)C(=O)N2CC3(C2)CC(C)(C)C3)O1 | 2,116,051,737 | OULVFXIZMAUVNO-WOPDTQHZSA-N | 266.385 | 1.53 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H]([C@H](N)C(=O)N2CC3(C2)CC(C)(C)C3)O1 | true | CC1CCC(C(C)C(C)C2CC3(C2)CC(C)(C)C3)C1 | O=C(CC1CCCO1)N1CC2(CCC2)C1 | 266.385 | 73.5724 | 1.5298 | 3 | 1 |
CO[C@@H]1COCC[C@@]1(O)c1ccc2c(n1)CCCC2 | 2,277,584,823 | KKYXEUYUKJKIRI-HUUCEWRRSA-N | 263.337 | 1.583 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@@]1(O)c1ccc2c(n1)CCCC2 | true | CCC1CCCCC1(C)C1CCC2CCCCC2C1 | c1cc2c(nc1C1CCOCC1)CCCC2 | 263.337 | 71.0088 | 1.5833 | 4 | 1 |
CS(=O)(=O)[C@@H]1CCC[C@H](NC(=N)NC2CCCC2)C1 | 2,089,148,319 | DONNHLONHZZUQA-NWDGAFQWSA-N | 287.429 | 1.399 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CCC[C@H](NC(=N)NC2CCCC2)C1 | true | CC(CC1CCCC1)CC1CCCC(C(C)(C)C)C1 | N=C(NC1CCCCC1)NC1CCCC1 | 287.429 | 77.1419 | 1.39877 | 3 | 3 |
CC(C)N1C[C@H](O)[C@@H](N(C)[C@@H](C)[C@H]2CCCOC2)C1 | 2,112,053,842 | FZHSJCHLBZBHDH-AJNGGQMLSA-N | 270.417 | 1.187 | 0 | 10 | CDAE | null | CC(C)N1C[C@H](O)[C@@H](N(C)[C@@H](C)[C@H]2CCCOC2)C1 | true | CC(C)C1CC(C)C(C(C)C(C)C2CCCCC2)C1 | C1COCC(CNC2CCNC2)C1 | 270.417 | 77.2718 | 1.1868 | 4 | 1 |
C[C@@]1(CO)CCCCN1C(=O)c1cc(N)cs1 | 722,993,321 | UHCBOHGFXFZZBY-LBPRGKRZSA-N | 254.355 | 1.707 | 0 | 10 | CDAE | null | C[C@@]1(CO)CCCCN1C(=O)c1cc(N)cs1 | true | CCC1(C)CCCCC1C(C)C1CCC(C)C1 | O=C(c1cccs1)N1CCCCC1 | 254.355 | 69.1097 | 1.7074 | 4 | 2 |
C[C@@H]1CCN([C@H](CN)[C@@H]2C[C@@H]3CC[C@H](C2)O3)C[C@@H]1F | 2,124,976,332 | VCRMGEXBDGGYJK-JSLGZRHDSA-N | 270.392 | 1.951 | 0 | 10 | CDAE | null | C[C@@H]1CCN([C@H](CN)[C@H]2C[C@H]3CC[C@@H](C2)O3)C[C@@H]1F | false | CCC(C1CC2CCC(C2)C1)C1CCC(C)C(C)C1 | C1CCN(CC2CC3CCC(C2)O3)CC1 | 270.392 | 73.7114 | 1.9512 | 3 | 1 |
N[C@@H]1CC[C@H]2CN(C(=O)[C@@H]3CCC[C@H](C(=O)O)C3)C[C@H]12 | 687,720,324 | RTHJKILWOJNVCE-QNWJLWSRSA-N | 280.368 | 1.073 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H]2CN(C(=O)[C@@H]3CCC[C@H](C(=O)O)C3)C[C@@H]21 | false | CC(C)C1CCCC(C(C)C2CC3CCC(C)C3C2)C1 | O=C(C1CCCCC1)N1CC2CCCC2C1 | 280.368 | 73.8532 | 1.0731 | 3 | 2 |
CN(C(=O)c1cc(F)ccc1N)[C@@H]1CN(C)C(C)(C)C1 | 694,197,330 | QFVFERDKGYUHRN-NSHDSACASA-N | 279.359 | 1.963 | 0 | 10 | CDAE | null | CN(C(=O)c1cc(F)ccc1N)[C@@H]1CN(C)C(C)(C)C1 | true | CC1CCC(C)C(C(C)C(C)C2CC(C)C(C)(C)C2)C1 | O=C(NC1CCNC1)c1ccccc1 | 279.359 | 78.0199 | 1.9626 | 3 | 1 |
N=C(NO)[C@@H](CN[C@H]1CC12CC(F)(F)C2)C(F)(F)F | 2,132,888,401 | NUPUUDYPOIHPBF-RITPCOANSA-N | 287.232 | 1.898 | 0 | 10 | CDAE | null | N=C(NO)[C@@H](CN[C@H]1CC12CC(F)(F)C2)C(F)(F)F | true | CCC(C)C(CCC1CC12CC(C)(C)C2)C(C)(C)C | C1CC2(C1)CC2 | 287.232 | 55.2156 | 1.89837 | 3 | 4 |
CCn1c(O)nc(N[C@H]2CCC[C@H](N)CC2)cc1=O | 2,133,515,886 | ZEZMFCAGBBGJLO-UWVGGRQHSA-N | 266.345 | 1.041 | 0 | 10 | CDAE | null | CCn1c(O)nc(N[C@H]2CCC[C@H](N)CC2)cc1=O | true | CCC1C(C)CC(CC2CCCC(C)CC2)CC1C | O=c1cc(NC2CCCCCC2)nc[nH]1 | 266.345 | 74.3069 | 1.0407 | 6 | 3 |
Nc1ccccc1S(=O)(=O)N1CC2(CC[C@H]1CO)CC2 | 2,154,157,844 | DRVJHKYHJIMIFT-NSHDSACASA-N | 296.392 | 1.194 | 0 | 10 | CDAE | null | Nc1ccccc1S(=O)(=O)N1CC2(CC[C@H]1CO)CC2 | true | CCC1CCC2(CC2)CC1C(C)(C)C1CCCCC1C | O=S(=O)(c1ccccc1)N1CCCC2(CC2)C1 | 296.392 | 76.521 | 1.1944 | 4 | 2 |
Cn1ncc(CNC[C@]23CNC[C@]2(C)C3)c1Cl | 2,001,072,907 | RUUAYYKTSFGJSX-NWDGAFQWSA-N | 254.765 | 1.163 | 0 | 10 | CDAE | null | Cn1ncc(CNC[C@]23CNC[C@]2(C)C3)c1Cl | true | CC1CCC(CCCC23CCCC2(C)C3)C1C | c1n[nH]cc1CNCC12CNCC1C2 | 254.765 | 67.9514 | 1.1627 | 4 | 2 |
C[C@@H]1CC[C@@H](O)CN1C(=O)[C@H]1CCCSCC1 | 690,674,641 | DWWQQNQQPUJXQZ-GRYCIOLGSA-N | 257.399 | 1.892 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](O)CN1C(=O)[C@H]1CCCSCC1 | true | CC1CCC(C)C(C(C)C2CCCCCC2)C1 | O=C(C1CCCSCC1)N1CCCCC1 | 257.399 | 71.0818 | 1.8915 | 3 | 1 |
CNCc1cccc(CNC(=O)CC[C@@H]2CCOC2)c1 | 1,913,011,124 | OEKWQHGSIJGRHF-CYBMUJFWSA-N | 276.38 | 1.839 | 0 | 10 | CDAE | null | CNCc1cccc(CNC(=O)CC[C@@H]2CCOC2)c1 | true | CCCC1CCCC(CCC(C)CCC2CCCC2)C1 | O=C(CCC1CCOC1)NCc1ccccc1 | 276.38 | 79.2124 | 1.8389 | 3 | 2 |
Cn1cnc(N2CCCCC23CCOCC3)c1CCN | 2,175,319,240 | MOCWITXNUJFOSG-UHFFFAOYSA-N | 278.4 | 1.461 | 0 | 10 | CDAE | null | Cn1cnc(N2CCCCC23CCOCC3)c1CCN | true | CCCC1C(C)CCC1C1CCCCC12CCCCC2 | c1nc(N2CCCCC23CCOCC3)c[nH]1 | 278.4 | 79.9474 | 1.4608 | 5 | 1 |
N[C@H]1CCCN(CC(=O)c2ncnc3ccccc23)C1 | 2,183,811,064 | RLOWKTWIWSTVRM-NSHDSACASA-N | 270.336 | 1.236 | 0 | 10 | CDAE | null | N[C@H]1CCCN(CC(=O)c2ncnc3ccccc23)C1 | true | CC1CCCC(CC(C)C2CCCC3CCCCC32)C1 | O=C(CN1CCCCC1)c1ncnc2ccccc12 | 270.336 | 77.5179 | 1.2356 | 5 | 1 |
CC(C)OCCCN1C[C@H]2CC[C@H]1CN2C(=O)C1CC1 | 1,570,863,444 | FPUNXBOKBIBZJE-LSDHHAIUSA-N | 280.412 | 1.887 | 0 | 10 | CDAE | null | CC(C)OCCCN1C[C@H]2CC[C@H]1CN2C(=O)C1CC1 | true | CC(C)CCCCC1CC2CCC1CC2C(C)C1CC1 | O=C(C1CC1)N1CC2CCC1CN2 | 280.412 | 78.525 | 1.8867 | 3 | 0 |
CO[C@@H](C(=O)N(C)C[C@]1(C)CCCO1)C1CCNCC1 | 2,191,915,137 | KZPRZPRZMGCWDZ-HIFRSBDPSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | CO[C@@H](C(=O)N(C)C[C@]1(C)CCCO1)C1CCNCC1 | true | CCC(C1CCCCC1)C(C)C(C)CC1(C)CCCC1 | O=C(CC1CCNCC1)NCC1CCCO1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
CCn1nnc(CN2C[C@@H](C)C(F)(F)[C@H](C)C2)n1 | 2,077,211,922 | GVUWJSSWUSQLEA-RKDXNWHRSA-N | 259.304 | 1.416 | 0 | 10 | CDAE | null | CCn1nnc(CN2C[C@@H](C)C(F)(F)[C@H](C)C2)n1 | true | CCC1CCC(CC2CC(C)C(C)(C)C(C)C2)C1 | C1CCN(Cc2nn[nH]n2)CC1 | 259.304 | 62.043 | 1.4161 | 5 | 0 |
CC(=O)Nc1cccc([C@@H](C)N[C@@H]2CNC(=O)C2)c1 | 228,927,489 | KTJJSDHSPILPPN-RNCFNFMXSA-N | 261.325 | 1.184 | 0 | 10 | CDAE | null | CC(=O)Nc1cccc([C@@H](C)N[C@@H]2CNC(=O)C2)c1 | true | CC(C)CC1CCCC(C(C)CC2CCC(C)C2)C1 | O=C1CC(NCc2ccccc2)CN1 | 261.325 | 73.7111 | 1.1841 | 3 | 3 |
COC[C@@H](C)N(C)C[C@](CC(C)C)(NC(C)C)C(=O)O | 2,207,763,248 | BMKVNQAMDPTMNZ-HIFRSBDPSA-N | 288.432 | 1.821 | 0 | 10 | CDAE | null | COC[C@@H](C)N(C)C[C@](CC(C)C)(NC(C)C)C(=O)O | true | CCCC(C)C(C)CC(CC(C)C)(CC(C)C)C(C)C | 288.432 | 82.0615 | 1.8206 | 4 | 2 | |
C[C@@H]1C[C@@H](N)CN(c2nc(Br)ns2)C1 | 1,954,934,612 | NCCAWRTXKYNMSV-PHDIDXHHSA-N | 277.191 | 1.474 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](N)CN(c2nc(Br)ns2)C1 | true | CC1CCC(C2CC(C)CC(C)C2)C1 | c1nsc(N2CCCCC2)n1 | 277.191 | 61.5784 | 1.4741 | 5 | 1 |
CCOc1cc([C@@H](N)c2nccn2C(C)C)ncn1 | 2,101,971,740 | ACPSBIYCBPDREP-GFCCVEGCSA-N | 261.329 | 1.701 | 0 | 10 | CDAE | null | CCOc1cc([C@@H](N)c2nccn2C(C)C)ncn1 | true | CCCC1CCCC(C(C)C2CCCC2C(C)C)C1 | c1cc(Cc2ncc[nH]2)ncn1 | 261.329 | 71.8434 | 1.7008 | 6 | 1 |
CC(C)[C@]12CC[C@H](NC(=O)N3CCN[C@H](C)C3)[C@@H]1C2 | 2,122,521,935 | TZMHXJIDZYUZDL-UKTARXLSSA-N | 265.401 | 1.814 | 0 | 10 | CDAE | null | CC(C)[C@]12CC[C@H](NC(=O)N3CCN[C@H](C)C3)[C@@H]1C2 | true | CC1CCCC(C(C)CC2CCC3(C(C)C)CC23)C1 | O=C(NC1CCC2CC21)N1CCNCC1 | 265.401 | 75.9694 | 1.8144 | 2 | 2 |
CCCn1ccnc1C(=O)c1nnc(CC)s1 | 2,000,214,264 | YMOINKIFMBRQQL-UHFFFAOYSA-N | 250.327 | 1.938 | 0 | 10 | CDAE | null | CCCn1ccnc1C(=O)c1nnc(CC)s1 | true | CCCC1CCCC1C(C)C1CCC(CC)C1 | O=C(c1ncc[nH]1)c1nncs1 | 250.327 | 65.2375 | 1.938 | 6 | 0 |
C[C@H](C(=O)NC(C)(C)C)N(C)C[C@@H]1C[C@@H]2CC[C@H]1O2 | 2,332,412,189 | VRPBYARJXDISAY-MROQNXINSA-N | 268.401 | 1.789 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC(C)(C)C)N(C)C[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CC(CC1CC2CCC1C2)C(C)C(C)CC(C)(C)C | C1CC2CCC1O2 | 268.401 | 75.9897 | 1.7889 | 3 | 1 |
CC[C@@H](CO)CNC(=O)C=Cc1c(C)nn(C)c1Cl | 1,963,803,339 | KAQDVGCQZCKHNK-SNVBAGLBSA-N | 285.775 | 1.53 | 0 | 10 | CDAE | null | CC[C@@H](CO)CNC(=O)C=Cc1c(C)nn(C)c1Cl | true | CCC(CC)CCC(C)CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 285.775 | 75.8655 | 1.52982 | 4 | 2 |
CCN1CCC[C@H]([C@]2(N)C[C@H]3CC[C@H]2C3)S1(=O)=O | 2,029,048,684 | CDFOOKPPZCDSSR-RVMXOQNASA-N | 272.414 | 1.318 | 0 | 10 | CDAE | null | CCN1CCC[C@H]([C@]2(N)C[C@H]3CC[C@H]2C3)S1(=O)=O | true | CCC1CCCC(C2(C)CC3CCC2C3)C1(C)C | O=S1(=O)NCCCC1C1CC2CCC1C2 | 272.414 | 71.5552 | 1.318 | 3 | 1 |
OC[C@@]12CC[C@@H](CN1c1ncnc3ncccc13)C2 | 2,127,341,058 | MLCXACXYUOTMDH-YGRLFVJLSA-N | 256.309 | 1.376 | 0 | 10 | CDAE | null | OC[C@@]12CC[C@@H](CN1c1ncnc3ncccc13)C2 | true | CCC12CCC(CC1C1CCCC3CCCCC31)C2 | c1cnc2ncnc(N3CC4CCC3C4)c2c1 | 256.309 | 71.8368 | 1.376 | 5 | 1 |
CCN(c1nc(=NC)[nH]c2ccsc12)[C@H]1CCNC1 | 2,117,223,948 | SRGOHYCWPDQERB-VIFPVBQESA-N | 277.397 | 1.343 | 0 | 10 | CDAE | null | CCN(c1nc(=NC)[nH]c2ccsc12)[C@H]1CCNC1 | true | CCC1CC2CCCC2C(C(CC)C2CCCC2)C1 | N=c1nc(NC2CCNC2)c2sccc2[nH]1 | 277.397 | 79.7524 | 1.3431 | 5 | 2 |
CCNCc1ccnc(N(C)[C@H]2CO[C@H]3C[C@@H]2C3)c1 | 2,126,701,799 | CBYANDBQWWEFNI-MJBXVCDLSA-N | 261.369 | 1.805 | 0 | 10 | CDAE | null | CCNCc1ccnc(N(C)[C@H]2CO[C@H]3C[C@@H]2C3)c1 | true | CCCCC1CCCC(C(C)C2CCC3CC2C3)C1 | c1ccc(NC2COC3CC2C3)nc1 | 261.369 | 76.2727 | 1.8047 | 4 | 1 |
CN(C)C(=O)c1ccc(N2CC[C@@H](CN)C2(C)C)nc1 | 1,968,106,005 | SIGZBVFAMQOICF-LBPRGKRZSA-N | 276.384 | 1.347 | 0 | 10 | CDAE | null | CN(C)C(=O)c1ccc(N2CC[C@@H](CN)C2(C)C)nc1 | true | CCC1CCC(C2CCC(C(C)C(C)C)CC2)C1(C)C | c1ccc(N2CCCC2)nc1 | 276.384 | 80.8409 | 1.347 | 4 | 1 |
CCCN[C@H]([C@H](O)c1ncnn1C)[C@H]1CCCC[C@@H]1F | 2,175,508,452 | WYILBECGOLGRLY-CYDGBPFRSA-N | 284.379 | 1.745 | 0 | 10 | CDAE | null | CCCN[C@@H]([C@H]1CCCC[C@@H]1F)[C@H](O)c1ncnn1C | false | CCCCC(C(C)C1CCCC1C)C1CCCCC1C | c1n[nH]c(CCC2CCCCC2)n1 | 284.379 | 74.8985 | 1.745 | 5 | 2 |
CCOC(=O)CNC(=O)[C@H]1CCCCCC1(F)F | 2,046,373,377 | KJAKVUBXDVGFFS-SECBINFHSA-N | 263.284 | 1.881 | 0 | 10 | CDAE | null | CCOC(=O)CNC(=O)[C@H]1CCCCCC1(F)F | true | CCCC(C)CCC(C)C1CCCCCC1(C)C | C1CCCCCC1 | 263.284 | 61.1647 | 1.8813 | 3 | 1 |
CC[C@H](C)NC[C@@H]1CC[C@H]1N(C)[C@H](C)CS(C)(=O)=O | 2,230,236,493 | GYFVOYHCPTXTFG-RFQIPJPRSA-N | 290.473 | 1.518 | 0 | 10 | CDAE | null | CC[C@H](C)NC[C@@H]1CC[C@H]1N(C)[C@H](C)CS(C)(=O)=O | true | CCC(C)CCC1CCC1C(C)C(C)CC(C)(C)C | C1CCC1 | 290.473 | 81.2035 | 1.518 | 4 | 1 |
CC(F)(F)c1ccc(C(=O)NCC2(CN)COC2)cc1 | 2,184,814,854 | QNGFMIBVYXCXJB-UHFFFAOYSA-N | 284.306 | 1.503 | 0 | 10 | CDAE | null | CC(F)(F)c1ccc(C(=O)NCC2(CN)COC2)cc1 | true | CCC1(CCC(C)C2CCC(C(C)(C)C)CC2)CCC1 | O=C(NCC1COC1)c1ccccc1 | 284.306 | 70.6496 | 1.5034 | 3 | 2 |
O=C(N[C@H]1CCC[C@@]12CCNC2)C1CC(C(F)F)C1 | 2,232,376,148 | QTMLYULIEZZYLW-PTNRUYDSSA-N | 272.339 | 1.926 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCC[C@@]12CCNC2)C1CC(C(F)F)C1 | true | CC(C)C1CC(C(C)CC2CCCC23CCCC3)C1 | O=C(NC1CCCC12CCNC2)C1CCC1 | 272.339 | 67.9194 | 1.9261 | 2 | 2 |
N[C@@H]1CCN(C[C@@H]2CCS(=O)(=O)C2)c2ccccc21 | 1,964,528,861 | KCRIBGAIFMDKFX-WCQYABFASA-N | 280.393 | 1.331 | 0 | 10 | CDAE | null | N[C@@H]1CCN(C[C@@H]2CCS(=O)(=O)C2)c2ccccc21 | true | CC1CCC(CC2CCC(C)(C)C2)C2CCCCC12 | O=S1(=O)CCC(CN2CCCc3ccccc32)C1 | 280.393 | 76.9612 | 1.3312 | 4 | 1 |
COc1ncc(F)c(N2CCC[C@@]2(CN)C(F)(F)F)n1 | 2,281,458,275 | QHMPUUJSVOSZJQ-SNVBAGLBSA-N | 294.252 | 1.484 | 0 | 10 | CDAE | null | COc1ncc(F)c(N2CCC[C@@]2(CN)C(F)(F)F)n1 | true | CCC1CCC(C)C(C2CCCC2(CC)C(C)(C)C)C1 | c1cc(N2CCCC2)ncn1 | 294.252 | 62.9624 | 1.4843 | 5 | 1 |
CC1(C(=O)O)CN(C(=O)N2C[C@@]3(C)CC[C@@]3(C)C2)C1 | 2,124,768,999 | DASKJIWXJVNMHD-OKILXGFUSA-N | 266.341 | 1.635 | 0 | 10 | CDAE | null | CC1(C(=O)O)CN(C(=O)N2C[C@]3(C)CC[C@]3(C)C2)C1 | false | CC(C1CC(C)(C(C)C)C1)C1CC2(C)CCC2(C)C1 | O=C(N1CCC1)N1CC2CCC2C1 | 266.341 | 69.7328 | 1.6349 | 2 | 1 |
CC(C)n1cc(N)cc1C(=O)N1CCC(CO)CC1 | 36,862,666 | JVFABPDEDUNIDU-UHFFFAOYSA-N | 265.357 | 1.496 | 0 | 10 | CDAE | null | CC(C)n1cc(N)cc1C(=O)N1CCC(CO)CC1 | true | CCC1CCC(C(C)C2CC(C)CC2C(C)C)CC1 | O=C(c1ccc[nH]1)N1CCCCC1 | 265.357 | 74.9427 | 1.4957 | 4 | 2 |
CCCN[C@H]1CCN(CC)[C@@]12CCCS(=O)(=O)CC2 | 712,228,056 | LCDVYJJIMZTDPZ-UONOGXRCSA-N | 288.457 | 1.418 | 0 | 10 | CDAE | null | CCCN[C@H]1CCN(CC)[C@@]12CCCS(=O)(=O)CC2 | true | CCCCC1CCC(CC)C12CCCC(C)(C)CC2 | O=S1(=O)CCCC2(CCCN2)CC1 | 288.457 | 79.1815 | 1.4177 | 4 | 1 |
CCOC[C@@H]1CCN(C[C@@H]2C[C@@H]2C(=O)OCC)C1 | 2,028,049,184 | BVZIIAUEFQMIMU-AGIUHOORSA-N | 255.358 | 1.544 | 0 | 10 | CDAE | null | CCOC[C@@H]1CCN(C[C@@H]2C[C@@H]2C(=O)OCC)C1 | true | CCCCC1CCC(CC2CC2C(C)CCC)C1 | C1CCN(CC2CC2)C1 | 255.358 | 69.27 | 1.544 | 4 | 0 |
Cc1c([C@H](C)NC(=O)[C@@H]2[C@@H](C)CCN[C@@H]2C)cnn1C | 2,200,659,794 | ZJONSEAEOIJGRJ-KZWBYHQPSA-N | 278.4 | 1.54 | 0 | 10 | CDAE | null | Cc1c([C@H](C)NC(=O)[C@@H]2[C@@H](C)CCN[C@@H]2C)cnn1C | true | CC1CCC(C(C)CC(C)C2C(C)CCCC2C)C1C | O=C(NCc1cn[nH]c1)C1CCCNC1 | 278.4 | 79.2384 | 1.53982 | 4 | 2 |
Cc1cc(NN)nc(C(=O)N(C)Cc2cc(C)no2)c1 | 2,170,567,717 | KJLZPECQFFQWDC-UHFFFAOYSA-N | 275.312 | 1.244 | 0 | 10 | CDAE | null | Cc1cc(NN)nc(C(=O)N(C)Cc2cc(C)no2)c1 | true | CCC1CC(C)CC(C(C)C(C)CC2CCC(C)C2)C1 | O=C(NCc1ccno1)c1ccccn1 | 275.312 | 73.8216 | 1.24424 | 6 | 2 |
Cc1ccc(C[C@H](CO)NCc2nccn2C)cc1 | 342,309,132 | WORUZKVLWPTVFY-CQSZACIVSA-N | 259.353 | 1.422 | 0 | 10 | CDAE | null | Cc1ccc(C[C@H](CO)NCc2nccn2C)cc1 | true | CCC(CCC1CCCC1C)CC1CCC(C)CC1 | c1ccc(CCNCc2ncc[nH]2)cc1 | 259.353 | 75.8045 | 1.42172 | 4 | 2 |
CO[C@H]1C[C@H]([C@@H](N)c2nc(C)cs2)C[C@H]1OC | 1,908,850,428 | RDSXMVYOLMWBIK-CHWFTXMASA-N | 256.371 | 1.891 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]([C@@H](N)c2nc(C)cs2)C[C@H]1OC | true | CCC1CC(C(C)C2CCC(C)C2)CC1CC | c1csc(CC2CCCC2)n1 | 256.371 | 68.0974 | 1.89132 | 5 | 1 |
CCC1(N(C)C[C@](C)(NC(C)C)C(=O)OC)CC1 | 2,050,045,742 | DDTFVHCAHHOUSV-ZDUSSCGKSA-N | 256.39 | 1.791 | 0 | 10 | CDAE | null | CCC1(N(C)C[C@](C)(NC(C)C)C(=O)OC)CC1 | true | CCC(C)C(C)(CC(C)C)CC(C)C1(CC)CC1 | C1CC1 | 256.39 | 73.5787 | 1.7905 | 4 | 1 |
C[C@H](N(C)C[C@H]1COCCC1=O)[C@]1(C)CC1(F)F | 2,052,588,467 | DDGIIFUPGLNOGP-NHCYSSNCSA-N | 261.312 | 1.958 | 0 | 10 | CDAE | null | C[C@H](N(C)C[C@H]1COCCC1=O)[C@]1(C)CC1(F)F | true | CC1CCCCC1CC(C)C(C)C1(C)CC1(C)C | O=C1CCOCC1CNCC1CC1 | 261.312 | 63.696 | 1.9576 | 3 | 0 |
Cc1ncsc1CCN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1 | 2,228,682,025 | OOBKOHSYKNNCBJ-FNFFVJSTSA-N | 282.409 | 1.058 | 0 | 10 | CDAE | null | Cc1ncsc1CCN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1 | true | CC1CC2CC(CCC3CCCC3C)CC2CC1C | c1ncc(CCN2CC3CCCCC3C2)s1 | 282.409 | 75.2226 | 1.05762 | 5 | 2 |
COc1nc(Sc2ccc3c(c2)OCCO3)ncc1N | 2,157,682,359 | QATVSIVVEWVMFX-UHFFFAOYSA-N | 291.332 | 1.99 | 0 | 10 | CDAE | null | COc1nc(Sc2ccc3c(c2)OCCO3)ncc1N | true | CCC1CC(CC2CCC3CCCCC3C2)CCC1C | c1cnc(Sc2ccc3c(c2)OCCO3)nc1 | 291.332 | 74.5514 | 1.9898 | 7 | 1 |
C1CC2(C1)CCNC[C@@H]2CNC[C@]12COC[C@@H]1C2 | 2,035,082,523 | ISKGKQAEHAIQDV-GZBFAFLISA-N | 250.386 | 1.392 | 0 | 10 | CDAE | null | C1CC2(C1)CCNC[C@@H]2CNC[C@]12COC[C@@H]1C2 | true | C1CCC2(CCC2)C(CCCC23CCCC2C3)C1 | C1CC2(C1)CCNCC2CNCC12COCC1C2 | 250.386 | 71.4894 | 1.3923 | 3 | 2 |
Cc1nn[nH]c1CCNC(=O)c1c(C)noc1C(C)C | 2,234,751,250 | XBZHPFZHIKKHPO-UHFFFAOYSA-N | 277.328 | 1.505 | 0 | 10 | CDAE | null | Cc1nn[nH]c1CCNC(=O)c1c(C)noc1C(C)C | true | CC(C)C1CCC(C)C1C(C)CCCC1CCCC1C | O=C(NCCc1cnn[nH]1)c1cnoc1 | 277.328 | 72.4859 | 1.50544 | 5 | 2 |
CC(C)C[C@](N)(CN(C)[C@@H](C)[C@H]1CCCOC1)C(=O)O | 2,207,994,716 | VGCKDIYKUDAXCM-YDHLFZDLSA-N | 286.416 | 1.562 | 0 | 10 | CDAE | null | CC(C)C[C@](N)(CN(C)[C@@H](C)[C@H]1CCCOC1)C(=O)O | true | CC(C)CC(C)(CC(C)C(C)C1CCCCC1)C(C)C | C1CCOCC1 | 286.416 | 79.6442 | 1.5615 | 4 | 2 |
CCC1(CC)CN([C@H]2CCN(C)C[C@H]2C)CCN1 | 253,281,933 | LBWXHYIRBJZEOO-KGLIPLIRSA-N | 253.434 | 1.791 | 0 | 10 | CDAE | null | CCC1(CC)CN([C@H]2CCN(C)C[C@H]2C)CCN1 | true | CCC1(CC)CCCC(C2CCC(C)CC2C)C1 | C1CC(N2CCNCC2)CCN1 | 253.434 | 77.9547 | 1.7906 | 3 | 1 |
COCC[C@@](C)(CN)N1CCC[C@@H](OC(F)(F)F)C1 | 2,230,611,846 | IKFGFOBSEDFJCP-MNOVXSKESA-N | 284.322 | 1.741 | 0 | 10 | CDAE | null | COCC[C@@](C)(CN)N1CCC[C@@H](OC(F)(F)F)C1 | true | CCCCC(C)(CC)C1CCCC(CC(C)(C)C)C1 | C1CCNCC1 | 284.322 | 65.6874 | 1.7411 | 4 | 1 |
CN(C[C@@H]1CCOC1)C(=O)[C@H](N)COCc1ccccc1 | 1,931,703,582 | FRBQWRNWHCKPHL-LSDHHAIUSA-N | 292.379 | 1.025 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCOC1)C(=O)[C@H](N)COCc1ccccc1 | true | CC(CCCC1CCCCC1)C(C)C(C)CC1CCCC1 | O=C(CCOCc1ccccc1)NCC1CCOC1 | 292.379 | 80.6364 | 1.0254 | 4 | 1 |
CN[C@H](Cc1ccnn1C(F)F)P(C)(C)=O | 1,903,332,728 | ACBOVKBCANJGOO-QMMMGPOBSA-N | 251.217 | 1.989 | 0 | 10 | CDAE | null | CN[C@H](Cc1ccnn1C(F)F)P(C)(C)=O | true | CCC(CC1CCCC1C(C)C)C(C)(C)C | c1cn[nH]c1 | 251.217 | 59.4862 | 1.9889 | 4 | 1 |
COC(=O)N1C[C@H]2CC[C@H]1[C@@H](NC(=O)N[C@@H]1C[C@H]1C)C2 | 823,598,262 | GYDYLUUMIRCMKH-LVEVGFFFSA-N | 281.356 | 1.313 | 0 | 10 | CDAE | null | COC(=O)N1C[C@H]2CC[C@H]1[C@@H](NC(=O)N[C@@H]1C[C@H]1C)C2 | true | CCC(C)C1CC2CCC1C(CC(C)CC1CC1C)C2 | O=C(NC1CC1)NC1CC2CCC1NC2 | 281.356 | 73.2644 | 1.3133 | 3 | 2 |
O=C(O)[C@H]1[C@@H]2CC[C@H]1N(C(=O)c1sccc1F)C2 | 2,308,942,057 | UTIMJGQRLKAAEV-VDAHYXPESA-N | 269.297 | 1.822 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@@H]2CC[C@H]1N(C(=O)c1sccc1F)C2 | true | CC(C)C1C2CCC1C(C(C)C1CCCC1C)C2 | O=C(c1cccs1)N1CC2CCC1C2 | 269.297 | 62.9513 | 1.8224 | 3 | 1 |
CN[C@@H](c1nc(C2CC2)cs1)[C@]1(O)C[C@@H]2OCC[C@@H]21 | 2,328,757,118 | WSJMTXWNOYAHFB-HVTMNAMFSA-N | 280.393 | 1.821 | 0 | 10 | CDAE | null | CN[C@@H](c1nc(C2CC2)cs1)[C@]1(O)C[C@@H]2OCC[C@@H]21 | true | CCC(C1CCC(C2CC2)C1)C1(C)CC2CCCC21 | c1sc(CC2CC3OCCC23)nc1C1CC1 | 280.393 | 73.3035 | 1.8209 | 5 | 2 |
CCOCCC(=O)N1C[C@H](NC(=O)/C=C(\C)CC)C[C@H]1C | 1,511,284,296 | RMFWUTMEFUXNOS-DBLGQFABSA-N | 296.411 | 1.875 | 0 | 10 | CDAE | null | CCOCCC(=O)N1C[C@H](NC(=O)/C=C(\C)CC)C[C@H]1C | true | CCCCCC(C)C1CC(CC(C)CC(C)CC)CC1C | C1CCNC1 | 296.411 | 82.8807 | 1.8749 | 3 | 1 |
C1CCN2CCN(C3C[C@H]4CNC[C@H](C3)C4)[C@@H](C1)C2 | 2,337,826,434 | JGHUNCLTNGHIIL-KKUMJFAQSA-N | 263.429 | 1.545 | 0 | 10 | CDAE | null | C1CCN2CCN(C3C[C@H]4CNC[C@H](C3)C4)[C@@H](C1)C2 | true | C1CCC2CC(C1)CCC2C1CC2CCCC(C2)C1 | C1CCN2CCN(C3CC4CNCC(C4)C3)C(C1)C2 | 263.429 | 78.2737 | 1.5446 | 3 | 1 |
CC(=O)N1CC[C@@H](NCc2nc3c(s2)CCC3)[C@H](C)C1 | 678,497,776 | WAIVWUUUEULYDE-ZYHUDNBSSA-N | 293.436 | 1.978 | 0 | 10 | CDAE | null | CC(=O)N1CC[C@@H](NCc2nc3c(s2)CCC3)[C@H](C)C1 | true | CC(C)C1CCC(CCC2CC3CCCC3C2)C(C)C1 | C1Cc2nc(CNC3CCNCC3)sc2C1 | 293.436 | 80.8017 | 1.9783 | 4 | 1 |
CCN[C@H](C1CCOCC1)C1(O)CCP(C)(=O)CC1 | 1,879,132,306 | VSEZCGQEAKVYQJ-VFPJAPOESA-N | 289.356 | 1.909 | 0 | 10 | CDAE | null | CCN[C@H](C1CCOCC1)C1(O)CCP(C)(=O)CC1 | true | CCCC(C1CCCCC1)C1(C)CCC(C)(C)CC1 | O=[PH]1CCC(CC2CCOCC2)CC1 | 289.356 | 78.456 | 1.9089 | 4 | 2 |
C[C@@H](O)CN(CCO)C[C@@]1(CN)CCCC(C)(C)C1 | 2,112,246,659 | VYELFQJBERCDLM-HIFRSBDPSA-N | 272.433 | 1.207 | 0 | 10 | CDAE | null | C[C@@H](O)CN(CCO)C[C@@]1(CN)CCCC(C)(C)C1 | true | CCCC(CC(C)C)CC1(CC)CCCC(C)(C)C1 | C1CCCCC1 | 272.433 | 78.943 | 1.2068 | 4 | 3 |
N=C(CCC1CCN(C[C@H]2OCC[C@H]2F)CC1)NO | 2,122,533,755 | VJOGXMIWBQDWFW-VXGBXAGGSA-N | 273.352 | 1.562 | 0 | 10 | CDAE | null | N=C(CCC1CCN(C[C@H]2OCC[C@H]2F)CC1)NO | true | CCC(C)CCC1CCC(CC2CCCC2C)CC1 | C1CCN(CC2CCCO2)CC1 | 273.352 | 70.2999 | 1.56167 | 4 | 3 |
CN[C@H](c1c(F)cccc1Br)[C@H](CN)OC | 1,904,854,095 | KDQDUCKYSPCTCH-ONGXEEELSA-N | 291.164 | 1.822 | 0 | 10 | CDAE | null | CN[C@H](c1c(F)cccc1Br)[C@H](CN)OC | true | CCC(CC)C(CC)C1C(C)CCCC1C | c1ccccc1 | 291.164 | 65.7521 | 1.8224 | 3 | 2 |
COC1(CC(=O)N2CCC3CC2(C(=O)O)C3)CC1 | 2,072,394,716 | VRFJWIQJNMSOIS-UHFFFAOYSA-N | 253.298 | 1.021 | 0 | 10 | CDAE | null | COC1(CC(=O)N2CCC3CC2(C(=O)O)C3)CC1 | true | CCC1(CC(C)C2CCC3CC2(C(C)C)C3)CC1 | O=C(CC1CC1)N1CCC2CC1C2 | 253.298 | 63.0118 | 1.0212 | 3 | 1 |
C[C@H](O)[C@H](NC(=O)c1ccn(C)c(=O)c1)c1ccccc1 | 620,983,436 | FDODXQJQOLXFSQ-NHYWBVRUSA-N | 286.331 | 1.237 | 0 | 10 | CDAE | null | C[C@H](O)[C@H](NC(=O)c1ccn(C)c(=O)c1)c1ccccc1 | true | CC(C)C(CC(C)C1CCC(C)C(C)C1)C1CCCCC1 | O=C(NCc1ccccc1)c1cc[nH]c(=O)c1 | 286.331 | 80.013 | 1.2372 | 4 | 2 |
CC1(C)CNC[C@@H]1CNCc1ccc(S(C)(=O)=O)cc1 | 711,245,647 | HHFCNZBUOIKZME-ZDUSSCGKSA-N | 296.436 | 1.425 | 0 | 10 | CDAE | null | CC1(C)CNC[C@@H]1CNCc1ccc(S(C)(=O)=O)cc1 | true | CC(C)(C)C1CCC(CCCC2CCCC2(C)C)CC1 | c1ccc(CNCC2CCNC2)cc1 | 296.436 | 81.3992 | 1.4253 | 4 | 2 |
C[C@H]1CN(C[C@@](O)(CN)c2ccccc2)C(C)(C)C1 | 380,584,234 | ZCTLOVZRULXZQQ-CJNGLKHVSA-N | 262.397 | 1.953 | 0 | 10 | CDAE | null | C[C@H]1CN(C[C@@](O)(CN)c2ccccc2)C(C)(C)C1 | true | CCC(C)(CC1CC(C)CC1(C)C)C1CCCCC1 | c1ccc(CCN2CCCC2)cc1 | 262.397 | 78.8262 | 1.9533 | 3 | 2 |
CCN[C@H](C[C@@H]1C[C@]1(C)COC)[C@]1(O)CCC[C@H]1OC | 2,284,644,092 | HNZGQYLKSPOCJM-OXGONZEZSA-N | 285.428 | 1.957 | 0 | 10 | CDAE | null | CCN[C@H](C[C@@H]1C[C@]1(C)COC)[C@]1(O)CCC[C@H]1OC | true | CCCC(CC1CC1(C)CCC)C1(C)CCCC1CC | C1CCC(CCC2CC2)C1 | 285.428 | 79.7695 | 1.9572 | 4 | 2 |
O[C@@H](c1cnn(C(F)F)c1)c1ccn2nccc2n1 | 2,278,461,723 | NJVCBVVATJWSRA-JTQLQIEISA-N | 265.223 | 1.403 | 0 | 10 | CDAE | null | O[C@@H](c1cnn(C(F)F)c1)c1ccn2nccc2n1 | true | CC(C)C1CCC(C(C)C2CCC3CCCC3C2)C1 | c1cc2nc(Cc3cn[nH]c3)ccn2n1 | 265.223 | 60.5288 | 1.4026 | 6 | 1 |
COCCN1CCC[C@@H](N[C@H]2C[C@@H]3OCCC[C@H]23)C1 | 2,328,698,415 | DZVPKBWSJXOEOJ-KBXIAJHMSA-N | 268.401 | 1.254 | 0 | 10 | CDAE | null | COCCN1CCC[C@@H](N[C@H]2C[C@@H]3OCCC[C@H]23)C1 | true | CCCCC1CCCC(CC2CC3CCCCC32)C1 | C1CNCC(NC2CC3OCCCC23)C1 | 268.401 | 75.3427 | 1.2543 | 4 | 1 |
CN(C[C@]1(F)CC[C@@H](CN)CC1)C[C@]12C[C@H](CO1)C2 | 2,332,308,712 | TUTNXHCYHDVFHZ-VLRMEEEOSA-N | 270.392 | 1.954 | 0 | 10 | CDAE | null | CN(C[C@]1(F)CC[C@@H](CN)CC1)C[C@]12C[C@H](CO1)C2 | true | CCC1CCC(C)(CC(C)CC23CCC(C2)C3)CC1 | C1CCC(CNCC23CC(CO2)C3)CC1 | 270.392 | 73.7554 | 1.9544 | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.