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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)(C)C(=O)N(C)C1CN(C(=O)c2cocn2)C1 | 1,536,498,915 | IKGIFGIDGDRHJB-UHFFFAOYSA-N | 279.34 | 1.394 | 0 | 10 | CDAE | null | CCC(C)(C)C(=O)N(C)C1CN(C(=O)c2cocn2)C1 | true | CCC(C)(C)C(C)C(C)C1CC(C(C)C2CCCC2)C1 | O=C(c1cocn1)N1CCC1 | 279.34 | 73.0365 | 1.3936 | 4 | 0 |
O=C([C@@H]1CCC[C@@H]2NCCC[C@@H]21)N1CC[C@@H]2COC[C@H]21 | 2,198,557,187 | QRRWUONJNYBENB-ARILJUKYSA-N | 278.396 | 1.402 | 0 | 10 | CDAE | null | O=C([C@@H]1CCC[C@@H]2NCCC[C@@H]21)N1CC[C@@H]2COC[C@H]21 | true | CC(C1CCCC2CCCCC21)C1CCC2CCCC21 | O=C(C1CCCC2NCCCC21)N1CCC2COCC21 | 278.396 | 76.2827 | 1.402 | 3 | 1 |
Cc1ccc([C@H](CN)N2CCSC[C@@H]2C)cn1 | 228,850,523 | QSVGPUVYBVYOMG-AAEUAGOBSA-N | 251.399 | 1.827 | 0 | 10 | CDAE | null | Cc1ccc([C@H](CN)N2CCSC[C@@H]2C)cn1 | true | CCC(C1CCC(C)CC1)C1CCCCC1C | c1cncc(CN2CCSCC2)c1 | 251.399 | 74.2624 | 1.82712 | 4 | 1 |
CC[C@@H](C)NCc1nnc(N2C[C@@H]3OCCO[C@@H]3C2)s1 | 2,238,759,901 | LITAIQIQCHPPKT-MXWKQRLJSA-N | 298.412 | 1.03 | 0 | 10 | CDAE | null | CC[C@@H](C)NCc1nnc(N2C[C@@H]3OCCO[C@@H]3C2)s1 | true | CCC(C)CCC1CCC(C2CC3CCCCC3C2)C1 | c1nnc(N2CC3OCCOC3C2)s1 | 298.412 | 78.1947 | 1.0302 | 7 | 1 |
COc1ccc(NN)nc1NC[C@H]1C[C@H](OC)C1 | 2,056,025,588 | JIPSIJVQZAZXPY-KYZUINATSA-N | 252.318 | 1.213 | 0 | 10 | CDAE | null | COc1ccc(NN)nc1NC[C@H]1C[C@H](OC)C1 | true | CCC1CC(CCC2CC(CC)CCC2CC)C1 | c1ccc(NCC2CCC2)nc1 | 252.318 | 70.6098 | 1.2127 | 6 | 3 |
Cc1scc(CNC(=O)[C@H]2CCN[C@H]2C)c1C | 399,835,759 | FQPMLSHYPGHFKE-CABZTGNLSA-N | 252.383 | 1.979 | 0 | 10 | CDAE | null | Cc1scc(CNC(=O)[C@H]2CCN[C@H]2C)c1C | true | CC1CCC(CCC(C)C2CCCC2C)C1C | O=C(NCc1ccsc1)C1CCNC1 | 252.383 | 71.2114 | 1.97914 | 3 | 2 |
NC1CCC(CN2C[C@@H]3COCC[C@@H]3CC2=O)CC1 | 2,128,982,015 | XGAYNSQIAHWYGO-CEUNDQEZSA-N | 266.385 | 1.389 | 0 | 10 | CDAE | null | NC1CCC(CN2C[C@@H]3COCC[C@@H]3CC2=O)CC1 | true | CC1CCC(CC2CC3CCCCC3CC2C)CC1 | O=C1CC2CCOCC2CN1CC1CCCCC1 | 266.385 | 73.5464 | 1.3889 | 3 | 1 |
CCn1cc([C@@H](O)c2ccc(OCCN)cc2)nc1C | 2,183,461,759 | FFWJEMIWUUTACC-HNNXBMFYSA-N | 275.352 | 1.631 | 0 | 10 | CDAE | null | CCn1cc([C@@H](O)c2ccc(OCCN)cc2)nc1C | true | CCCCC1CCC(C(C)C2CC(C)C(CC)C2)CC1 | c1ccc(Cc2c[nH]cn2)cc1 | 275.352 | 77.6912 | 1.63062 | 5 | 2 |
Cc1scc(CNC[C@H]2C[C@@H](O)CCO2)c1C | 1,951,017,878 | GUQWHDMGVYQPPG-QWHCGFSZSA-N | 255.383 | 1.994 | 0 | 10 | CDAE | null | Cc1scc(CNC[C@H]2C[C@@H](O)CCO2)c1C | true | CC1CCCC(CCCC2CCC(C)C2C)C1 | c1cc(CNCC2CCCCO2)cs1 | 255.383 | 70.4805 | 1.99444 | 4 | 2 |
C[C@H]1CCC=C[C@]1(O)C(=O)c1nc(C(F)F)nn1C | 2,230,838,630 | BRGYONPILXNMRL-JVXZTZIISA-N | 271.267 | 1.653 | 0 | 10 | CDAE | null | C[C@H]1CCC=C[C@]1(O)C(=O)c1nc(C(F)F)nn1C | true | CC(C)C1CC(C)C(C(C)C2(C)CCCCC2C)C1 | O=C(c1ncn[nH]1)C1C=CCCC1 | 271.267 | 62.7783 | 1.6526 | 5 | 1 |
CN([C@@H]1CCOC2(CCC2)C1)[C@@H]1[C@@H](N)COC1(C)C | 2,137,008,468 | YVZSCBOMENIOBA-FRRDWIJNSA-N | 268.401 | 1.525 | 0 | 10 | CDAE | null | CN([C@@H]1CCOC2(CCC2)C1)[C@@H]1[C@@H](N)COC1(C)C | true | CC1CCC(C)(C)C1C(C)C1CCCC2(CCC2)C1 | C1CC2(C1)CC(NC1CCOC1)CCO2 | 268.401 | 75.1134 | 1.5246 | 4 | 1 |
C[S@@](=O)(=NC(=O)CC1CC(C(F)F)C1)C1CNC1 | 1,927,008,606 | FAFNKQSZETVKHV-XQOLPRRVSA-N | 280.34 | 1.264 | 0 | 10 | CDAE | null | C[S@@](=O)(=NC(=O)CC1CC(C(F)F)C1)C1CNC1 | true | CC(CC1CC(C(C)C)C1)CC(C)(C)C1CCC1 | O=C(CC1CCC1)N=[SH](=O)C1CNC1 | 280.34 | 64.9941 | 1.264 | 3 | 1 |
CC(C)CC[C@@H](NC(=O)C[C@H](N)C(C)(C)C)C(=O)O | 704,595,887 | NRMBBHOINGHIOS-MNOVXSKESA-N | 272.389 | 1.756 | 0 | 10 | CDAE | null | CC(C)CC[C@@H](NC(=O)C[C@H](N)C(C)(C)C)C(=O)O | true | CC(C)CCC(CC(C)CC(C)C(C)(C)C)C(C)C | 272.389 | 75.6859 | 1.7555 | 3 | 3 | |
CC(C)[C@@H]1COC[C@]1(C(=O)O)N1CC[C@H](C(F)F)C1 | 2,345,967,695 | IHPJDAZGXXXMRY-KWBADKCTSA-N | 277.311 | 1.699 | 0 | 10 | CDAE | null | CC(C)[C@@H]1COC[C@]1(C(=O)O)N1CC[C@H](C(F)F)C1 | true | CC(C)C1CCC(C2(C(C)C)CCCC2C(C)C)C1 | C1CCN(C2CCOC2)C1 | 277.311 | 65.1978 | 1.6992 | 3 | 1 |
CN(C[C@@H]1[C@@H]2CCCN[C@H]21)C[C@@H](F)C(F)(F)F | 2,009,599,988 | FEKZBRPPDXSTNR-SGIHWFKDSA-N | 254.271 | 1.817 | 0 | 10 | CDAE | null | CN(C[C@@H]1[C@@H]2CCCN[C@@H]12)C[C@@H](F)C(F)(F)F | false | CC(CC1C2CCCCC21)CC(C)C(C)(C)C | C1CNC2CC2C1 | 254.271 | 56.4527 | 1.8166 | 2 | 1 |
CC[C@H]1OCC[C@@H]1CN=c1cc(C(=O)O)cc(OC)[nH]1 | 2,295,537,652 | BHQVKINMDIOJIX-MWLCHTKSSA-N | 280.324 | 1.437 | 0 | 10 | CDAE | null | CC[C@H]1OCC[C@@H]1CN=c1cc(C(=O)O)cc(OC)[nH]1 | true | CCC1CC(CCC2CCCC2CC)CC(C(C)C)C1 | c1ccc(=NCC2CCOC2)[nH]c1 | 280.324 | 72.872 | 1.4373 | 4 | 2 |
O[C@@H]1[C@H](O)C[C@@H]2C[C@H]1N(CC[C@H]1CCCC1(F)F)C2 | 2,330,385,137 | GXWCGBNYYGLHBH-CLPYTZEMSA-N | 275.339 | 1.628 | 0 | 10 | CDAE | null | O[C@@H]1[C@H](O)C[C@@H]2C[C@H]1N(CC[C@H]1CCCC1(F)F)C2 | true | CC1CC2CC(CCC3CCCC3(C)C)C(C2)C1C | C1CCC(CCN2CC3CCCC2C3)C1 | 275.339 | 67.0036 | 1.6279 | 3 | 2 |
N[C@H](CCOCc1cn2cccnc2n1)C(F)(F)F | 2,351,783,248 | UIWHNRYPGVGLGS-SECBINFHSA-N | 274.246 | 1.526 | 0 | 10 | CDAE | null | N[C@H](CCOCc1cn2cccnc2n1)C(F)(F)F | true | CC(CCCCC1CC2CCCCC2C1)C(C)(C)C | c1cnc2nccn2c1 | 274.246 | 61.2904 | 1.5256 | 5 | 1 |
C[C@H](CC[C@@H](O)[C@H]1CN(C)CCO1)C(F)(F)F | 2,016,879,153 | KVIYXRMEJJVTSG-OPRDCNLKSA-N | 255.28 | 1.657 | 0 | 10 | CDAE | null | C[C@H](CC[C@@H](O)[C@H]1CN(C)CCO1)C(F)(F)F | true | CC1CCCC(C(C)CCC(C)C(C)(C)C)C1 | C1COCCN1 | 255.28 | 57.6968 | 1.6565 | 3 | 1 |
CN(C(=O)[C@@H]1CCCCN1)[C@H]1C[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1 | 2,174,513,424 | SMGPXYOQXBSQGK-XDSHMYFISA-N | 278.396 | 1.543 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CCCCN1)[C@@H]1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1 | false | CC(C1CCCCC1)C(C)C1CC2C3CCC(C3)C2C1 | O=C(NC1CC2C3CCC(O3)C2C1)C1CCCCN1 | 278.396 | 76.3087 | 1.5429 | 3 | 1 |
CN[C@H](c1ncn(C)n1)[C@H](C)CCNC(=O)OC(C)(C)C | 714,819,359 | MQEXTWPFYJJROT-MNOVXSKESA-N | 297.403 | 1.627 | 0 | 10 | CDAE | null | CN[C@H](c1ncn(C)n1)[C@H](C)CCNC(=O)OC(C)(C)C | true | CCC(C(C)CCCC(C)CC(C)(C)C)C1CCC(C)C1 | c1nc[nH]n1 | 297.403 | 80.8214 | 1.6265 | 6 | 2 |
C[C@@H](CO)NC(=O)N[C@@H](C)C1CCC(F)(F)CC1 | 654,019,091 | KLORSDBSOHBXPY-IUCAKERBSA-N | 264.316 | 1.88 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N[C@@H](C)CO)C1CCC(F)(F)CC1 | false | CCC(C)CC(C)CC(C)C1CCC(C)(C)CC1 | C1CCCCC1 | 264.316 | 64.5822 | 1.8804 | 2 | 3 |
FC1(F)CN[C@H](CN=c2[nH]nc(C3CCC3)s2)C1 | 2,084,216,832 | WCOBXRALJWORBL-QMMMGPOBSA-N | 274.34 | 1.637 | 0 | 10 | CDAE | null | FC1(F)CN[C@H](CN=c2[nH]nc(C3CCC3)s2)C1 | true | CC1(C)CCC(CCC2CCC(C3CCC3)C2)C1 | C1CNC(CN=c2[nH]nc(C3CCC3)s2)C1 | 274.34 | 64.8414 | 1.6366 | 4 | 2 |
O=C(NC1(CCO)CC1)[C@H]1CC[C@@H](C(F)(F)F)C1 | 349,327,348 | HKDITGLRTOMSIO-DTWKUNHWSA-N | 265.275 | 1.996 | 0 | 10 | CDAE | null | O=C(NC1(CCO)CC1)[C@H]1CC[C@@H](C(F)(F)F)C1 | true | CCCC1(CC(C)C2CCC(C(C)(C)C)C2)CC1 | O=C(NC1CC1)C1CCCC1 | 265.275 | 58.6965 | 1.9962 | 2 | 2 |
O=C(C1=Cc2ccccc2OC1)N1CCN(C2CC2)CC1 | 299,322,505 | FJLUTRCKMJPPBX-UHFFFAOYSA-N | 284.359 | 1.769 | 0 | 10 | CDAE | null | O=C(C1=Cc2ccccc2OC1)N1CCN(C2CC2)CC1 | true | CC(C1CCC(C2CC2)CC1)C1CCC2CCCCC2C1 | O=C(C1=Cc2ccccc2OC1)N1CCN(C2CC2)CC1 | 284.359 | 81.089 | 1.769 | 3 | 0 |
COc1ccc2c(n1)CCCN2C(=O)[C@H]1CCOC1 | 1,848,894,817 | CTSXDVPCKVCFCS-JTQLQIEISA-N | 262.309 | 1.406 | 0 | 10 | CDAE | null | COc1ccc2c(n1)CCCN2C(=O)[C@H]1CCOC1 | true | CCC1CCC2C(CCCC2C(C)C2CCCC2)C1 | O=C(C1CCOC1)N1CCCc2ncccc21 | 262.309 | 70.389 | 1.4059 | 4 | 0 |
CO[C@@H]1CCC[C@H](N(C)C(=O)[C@H]2C[C@@H]3CNC[C@@H]3C2)C1 | 2,187,270,214 | MJLPLEVGLGOHEZ-AIEDFZFUSA-N | 280.412 | 1.648 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@H](N(C)C(=O)[C@@H]2C[C@H]3CNC[C@H]3C2)C1 | false | CCC1CCCC(C(C)C(C)C2CC3CCCC3C2)C1 | O=C(NC1CCCCC1)C1CC2CNCC2C1 | 280.412 | 78.3967 | 1.648 | 3 | 1 |
CCO[C@H]1CC[C@H](CNCC(COC)COC)C1 | 2,078,653,007 | UTWUBZXQLDDQDP-JSGCOSHPSA-N | 259.39 | 1.69 | 0 | 10 | CDAE | null | CCO[C@H]1CC[C@H](CNCC(COC)COC)C1 | true | CCCC(CCC)CCCC1CCC(CCC)C1 | C1CCCC1 | 259.39 | 72.8667 | 1.6902 | 4 | 1 |
COc1cccc(CNCCc2c[nH]cn2)c1OC | 45,946,269 | PODXAIMPXNWVQI-UHFFFAOYSA-N | 261.325 | 1.759 | 0 | 10 | CDAE | null | COc1cccc(CNCCc2c[nH]cn2)c1OC | true | CCC1CCCC(CCCCC2CCCC2)C1CC | c1ccc(CNCCc2c[nH]cn2)cc1 | 261.325 | 73.5444 | 1.7592 | 4 | 2 |
CN(C)C(=O)/C=C\C(=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21 | 1,295,279,835 | YXMBTUGSKBETSC-PLPFGKDKSA-N | 284.359 | 1.475 | 0 | 10 | CDAE | null | CN(C)C(=O)/C=C\C(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@H]21 | false | CC(CC1C2CCC3CCCCC3C21)CCC(C)C(C)C | c1ccc2c(c1)CCC1CC21 | 284.359 | 80.7587 | 1.4754 | 2 | 1 |
CN[C@@H](CN(C)C[C@]1(OC(C)C)CCOC1)C1(F)CC1 | 2,203,624,425 | MVNIDWMSJUTMIV-UONOGXRCSA-N | 288.407 | 1.592 | 0 | 10 | CDAE | null | CN[C@@H](CN(C)C[C@]1(OC(C)C)CCOC1)C1(F)CC1 | true | CCC(CC(C)CC1(CC(C)C)CCCC1)C1(C)CC1 | C(CC1CC1)NCC1CCOC1 | 288.407 | 77.8057 | 1.5924 | 4 | 1 |
CC(C)n1ccnc1CNC(=O)c1cc[nH]c(=N)c1Cl | 2,177,232,046 | MHAVZZIAVHUJGU-UHFFFAOYSA-N | 293.758 | 1.855 | 0 | 10 | CDAE | null | CC(C)n1ccnc1CNC(=O)c1cc[nH]c(=N)c1Cl | true | CC(C)C1CCCC1CCC(C)C1CCCC(C)C1C | N=c1cc(C(=O)NCc2ncc[nH]2)cc[nH]1 | 293.758 | 75.4396 | 1.85497 | 4 | 3 |
CC(C)c1c(C(=O)[C@@H]2CCCN2C2CNC2)cnn1C | 2,287,430,740 | KAYXWBBEIXYIIL-ZDUSSCGKSA-N | 276.384 | 1.162 | 0 | 10 | CDAE | null | CC(C)c1c(C(=O)[C@@H]2CCCN2C2CNC2)cnn1C | true | CC(C)C1C(C)CCC1C(C)C1CCCC1C1CCC1 | O=C(c1cn[nH]c1)C1CCCN1C1CNC1 | 276.384 | 78.0132 | 1.1624 | 5 | 1 |
C[C@H]1CC[C@H](CNc2c[nH]c(=N)cc2C(=O)O)OC1 | 2,117,408,140 | CZYWEXBRMBYYRI-DTWKUNHWSA-N | 265.313 | 1.419 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CNc2c[nH]c(=N)cc2C(=O)O)OC1 | true | CC1CCC(CCC2CCC(C)CC2C(C)C)CC1 | N=c1ccc(NCC2CCCCO2)c[nH]1 | 265.313 | 70.2344 | 1.41937 | 4 | 4 |
C[C@@H](N)Cc1cc(F)ccc1N1CC[C@@H]1CN(C)C | 2,104,580,963 | KZWNEZRPHHTIRR-BXUZGUMPSA-N | 265.376 | 1.856 | 0 | 10 | CDAE | null | C[C@@H](N)Cc1cc(F)ccc1N1CC[C@@H]1CN(C)C | true | CC(C)CC1CCC1C1CCC(C)CC1CC(C)C | c1ccc(N2CCC2)cc1 | 265.376 | 78.0584 | 1.8557 | 3 | 1 |
CN1CCN(C[C@@H]2CC23CCNCC3)CC1(C)C | 70,257,645 | CMWFMOWUMFXMIH-ZDUSSCGKSA-N | 251.418 | 1.402 | 0 | 10 | CDAE | null | CN1CCN(C[C@@H]2CC23CCNCC3)CC1(C)C | true | CC1CCC(CC2CC23CCCCC3)CC1(C)C | C1CN(CC2CC23CCNCC3)CCN1 | 251.418 | 75.7927 | 1.4021 | 3 | 1 |
C[C@@H]1[C@@H](N2C[C@@H]3C[C@@]3(CN)C2)CCN1Cc1ccccc1 | 2,242,103,745 | ARZPRNCNMHSUKB-LAVFITLUSA-N | 285.435 | 1.93 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](N2C[C@@H]3C[C@@]3(CN)C2)CCN1Cc1ccccc1 | true | CCC12CC(C3CCC(CC4CCCCC4)C3C)CC1C2 | c1ccc(CN2CCC(N3CC4CC4C3)C2)cc1 | 285.435 | 85.8864 | 1.93 | 3 | 1 |
COC[C@H]1CCCCN1CC[C@@](C)(CO)NC1CC1 | 307,784,885 | ZOHOEVAPDUYGQN-CABCVRRESA-N | 270.417 | 1.38 | 0 | 10 | CDAE | null | COC[C@H]1CCCCN1CC[C@@](C)(CO)NC1CC1 | true | CCCC1CCCCC1CCC(C)(CC)CC1CC1 | C1CCN(CCCNC2CC2)CC1 | 270.417 | 77.3535 | 1.3804 | 4 | 2 |
CC[C@@H](C)[C@H](NC(=O)c1cnc(CN)n1C)C(F)F | 2,271,598,377 | GFGWFQLOVZZEQK-XCBNKYQSSA-N | 274.315 | 1.288 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](NC(=O)c1cnc(CN)n1C)C(F)F | true | CCC(C)C(CC(C)C1CCC(CC)C1C)C(C)C | c1c[nH]cn1 | 274.315 | 67.8126 | 1.2884 | 4 | 2 |
NC[C@]1([C@@]2(O)CCC[C@@]34C[C@@H](CO3)[C@@H]42)CCCOCC1 | 2,145,297,042 | JSULBRWSWFDQTH-UVPYHEFZSA-N | 281.396 | 1.452 | 0 | 10 | CDAE | null | NC[C@]1([C@@]2(O)CCC[C@@]34C[C@@H](CO3)[C@@H]42)CCCOCC1 | true | CCC1(C2(C)CCCC34CCC(C3)C42)CCCCCC1 | C1COCCC(C2CCCC34CC(CO3)C24)C1 | 281.396 | 75.2382 | 1.4521 | 4 | 2 |
C[C@@H](CCCC(=O)O)NCc1nnn(C)c1C(F)F | 1,971,998,898 | NCUGCNUMEXVQRR-ZETCQYMHSA-N | 276.287 | 1.486 | 0 | 10 | CDAE | null | C[C@@H](CCCC(=O)O)NCc1nnn(C)c1C(F)F | true | CC(C)CCCC(C)CCC1CCC(C)C1C(C)C | c1c[nH]nn1 | 276.287 | 63.7485 | 1.4857 | 5 | 2 |
CC12CCC(NC(=O)c3ccc(O)nc3)(CC1)CO2 | 2,133,604,212 | LWGDOQUNLLLBHU-UHFFFAOYSA-N | 262.309 | 1.619 | 0 | 10 | CDAE | null | CC12CCC(NC(=O)c3ccc(O)nc3)(CC1)CO2 | true | CC1CCC(C(C)CC23CCC(C)(CC2)CC3)CC1 | O=C(NC12CCC(CC1)OC2)c1cccnc1 | 262.309 | 68.924 | 1.6187 | 4 | 2 |
C[C@@H]([C@@H]1CCCC(C)(C)C1)N(C)S(=O)(=O)CCO | 2,049,576,131 | CMNIPXKNVUUCAP-NWDGAFQWSA-N | 277.43 | 1.845 | 0 | 10 | CDAE | null | C[C@@H]([C@@H]1CCCC(C)(C)C1)N(C)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)C(C)C1CCCC(C)(C)C1 | C1CCCCC1 | 277.43 | 73.8366 | 1.8452 | 3 | 1 |
CN(CC[C@@H]1CNCCO1)C[C@H]1[C@@H]2[C@@H]1CCCC2(F)F | 2,170,862,698 | SKWAGIVAZGGZBJ-SYQHCUMBSA-N | 288.382 | 1.978 | 0 | 10 | CDAE | null | CN(CC[C@@H]1CNCCO1)C[C@@H]1[C@H]2CCCC(F)(F)[C@@H]21 | false | CC(CCC1CCCCC1)CC1C2CCCC(C)(C)C21 | C1CCC2C(C1)C2CNCCC1CNCCO1 | 288.382 | 73.9917 | 1.9781 | 3 | 1 |
CO[C@H]1C[C@](CN)(N(C)Cc2ncccn2)C1(C)C | 2,100,183,164 | LLGRGMGGSHGFOF-SMDDNHRTSA-N | 264.373 | 1.051 | 0 | 10 | CDAE | null | CO[C@H]1C[C@](CN)(N(C)Cc2ncccn2)C1(C)C | true | CCC1CC(CC)(C(C)CC2CCCCC2)C1(C)C | c1cnc(CNC2CCC2)nc1 | 264.373 | 74.4794 | 1.0508 | 5 | 1 |
NC(=O)[C@H]1CCCCN1C(=O)/C=C\COc1ccccc1 | 821,475,973 | NXPMVYWCWRZZEF-LBIZBFCRSA-N | 288.347 | 1.488 | 0 | 10 | CDAE | null | NC(=O)[C@H]1CCCCN1C(=O)/C=C\COc1ccccc1 | true | CC(C)C1CCCCC1C(C)CCCCC1CCCCC1 | O=C(C=CCOc1ccccc1)N1CCCCC1 | 288.347 | 79.6234 | 1.488 | 3 | 1 |
CCc1ncnc(N2C[C@@H]3C[C@H]2[C@H]3C(=O)O)c1F | 2,311,833,647 | CIRLYZZOBLITPK-XVYDVKMFSA-N | 251.261 | 1.087 | 0 | 10 | CDAE | null | CCc1ncnc(N2C[C@@H]3C[C@H]2[C@H]3C(=O)O)c1F | true | CCC1CCCC(C2CC3CC2C3C(C)C)C1C | c1cc(N2CC3CC2C3)ncn1 | 251.261 | 61.7348 | 1.0874 | 4 | 1 |
Cc1ccc(F)c(C(=O)NC2CC(CO)C2)c1F | 620,883,250 | QSGMPUZQAPVGDU-UHFFFAOYSA-N | 255.264 | 1.774 | 0 | 10 | CDAE | null | Cc1ccc(F)c(C(=O)NC2CC(CO)C2)c1F | true | CCC1CC(CC(C)C2C(C)CCC(C)C2C)C1 | O=C(NC1CCC1)c1ccccc1 | 255.264 | 62.159 | 1.77392 | 2 | 2 |
CC[C@H]1CN(c2nnnn2-c2ccccc2)C[C@H]1CO | 2,205,688,873 | HYLKBKLTJBZVGW-RYUDHWBXSA-N | 273.34 | 1.117 | 0 | 10 | CDAE | null | CC[C@H]1CN(c2nnnn2-c2ccccc2)C[C@H]1CO | true | CCC1CC(C2CCCC2C2CCCCC2)CC1CC | c1ccc(-n2nnnc2N2CCCC2)cc1 | 273.34 | 75.7238 | 1.117 | 6 | 1 |
COC(=O)[C@@H]1CCN(c2cccc(Cl)c2N)C1 | 2,016,817,772 | RTKIIOHYAHOEMP-MRVPVSSYSA-N | 254.717 | 1.922 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCN(c2cccc(Cl)c2N)C1 | true | CCC(C)C1CCC(C2CCCC(C)C2C)C1 | c1ccc(N2CCCC2)cc1 | 254.717 | 68.2004 | 1.9215 | 4 | 1 |
CCCN=c1ncc(C(=O)NC[C@@H]2CC[C@H](C)C2)c[nH]1 | 380,437,512 | BIYRDHBSKPXDDE-NWDGAFQWSA-N | 276.384 | 1.886 | 0 | 10 | CDAE | null | CCCN=c1ncc(C(=O)NC[C@@H]2CC[C@H](C)C2)c[nH]1 | true | CCCCC1CCC(C(C)CCC2CCC(C)C2)CC1 | N=c1ncc(C(=O)NCC2CCCC2)c[nH]1 | 276.384 | 78.1469 | 1.8864 | 3 | 2 |
C[C@H]1CC[C@H](CS(=O)(=O)C[C@@H]2C[C@@H]2C(=O)O)CC1 | 2,313,841,205 | YCZCBCQMZIIIGZ-BJDJZHNGSA-N | 274.382 | 1.948 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CS(=O)(=O)C[C@@H]2C[C@@H]2C(=O)O)CC1 | true | CC1CCC(CC(C)(C)CC2CC2C(C)C)CC1 | O=S(=O)(CC1CCCCC1)CC1CC1 | 274.382 | 69.0086 | 1.9482 | 3 | 1 |
CN(Cc1ccc(C(N)=S)cc1)Cc1ncnn1C | 707,367,018 | FBNKWTBDXRDLMM-UHFFFAOYSA-N | 275.381 | 1.081 | 0 | 10 | CDAE | null | CN(Cc1ccc(C(N)=S)cc1)Cc1ncnn1C | true | CC(CC1CCC(C(C)C)CC1)CC1CCCC1C | c1ccc(CNCc2ncn[nH]2)cc1 | 275.381 | 78.5034 | 1.0813 | 5 | 1 |
CCO[C@H]1CCCN(Cc2cnsc2C(=O)O)C1 | 1,968,818,253 | ZDVMHYDVCDTLFG-JTQLQIEISA-N | 270.354 | 1.842 | 0 | 10 | CDAE | null | CCO[C@H]1CCCN(Cc2cnsc2C(=O)O)C1 | true | CCCC1CCCC(CC2CCCC2C(C)C)C1 | c1nscc1CN1CCCCC1 | 270.354 | 68.9983 | 1.8422 | 5 | 1 |
Cn1ncc([C@@](C)(Cc2ccc(F)cc2)OCCN)n1 | 2,293,213,674 | LILXTMAPVLLJAP-CQSZACIVSA-N | 278.331 | 1.387 | 0 | 10 | CDAE | null | Cn1ncc([C@@](C)(Cc2ccc(F)cc2)OCCN)n1 | true | CCCCC(C)(CC1CCC(C)CC1)C1CCC(C)C1 | c1ccc(CCc2cn[nH]n2)cc1 | 278.331 | 73.4654 | 1.3874 | 5 | 1 |
O=C(c1cnnc(Cl)c1)N1CCN[C@H](CC(F)F)C1 | 2,274,008,914 | JACAVSDJWRITTH-MRVPVSSYSA-N | 290.701 | 1.199 | 0 | 10 | CDAE | null | O=C(c1cnnc(Cl)c1)N1CCN[C@H](CC(F)F)C1 | true | CC(C)CC1CCCC(C(C)C2CCCC(C)C2)C1 | O=C(c1ccnnc1)N1CCNCC1 | 290.701 | 65.3572 | 1.1992 | 4 | 1 |
C[C@H](NC[C@@H](O)CNC(=O)OC(C)(C)C)C1CSC1 | 1,880,913,049 | NODDXCMQEQPTFH-GXSJLCMTSA-N | 290.429 | 1.213 | 0 | 10 | CDAE | null | C[C@H](NC[C@@H](O)CNC(=O)OC(C)(C)C)C1CSC1 | true | CC(CCC(C)CC(C)(C)C)CCC(C)C1CCC1 | C1CSC1 | 290.429 | 78.5232 | 1.2131 | 5 | 3 |
CCN(C(C)=O)[C@H](C)CNC(=O)[C@@H](OC)C1CCC1 | 1,396,306,729 | QOCSRAGCEWXGPE-MFKMUULPSA-N | 270.373 | 1.175 | 0 | 10 | CDAE | null | CCN(C(C)=O)[C@H](C)CNC(=O)[C@@H](OC)C1CCC1 | true | CCC(C(C)C)C(C)CCC(C)C(CC)C1CCC1 | C1CCC1 | 270.373 | 73.6707 | 1.1746 | 3 | 1 |
COC(=O)[C@H]1CC[C@H](Oc2cc(O)nc(C)n2)C1 | 2,054,485,177 | CTBMSOWRONBRGA-IUCAKERBSA-N | 252.27 | 1.211 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@H](Oc2cc(O)nc(C)n2)C1 | true | CCC(C)C1CCC(CC2CC(C)CC(C)C2)C1 | c1cc(OC2CCCC2)ncn1 | 252.27 | 62.2068 | 1.21112 | 6 | 1 |
CC[C@H](N)[C@](C)(C(=O)O)N(C)[C@H]1C[C@H](OC)C1(C)C | 2,348,691,230 | MYSYOHXHCXRPOJ-AYGWYOGXSA-N | 272.389 | 1.312 | 0 | 10 | CDAE | null | CC[C@H](N)[C@](C)(C(=O)O)N(C)[C@H]1C[C@H](OC)C1(C)C | true | CCC1CC(C(C)C(C)(C(C)C)C(C)CC)C1(C)C | C1CCC1 | 272.389 | 75.0532 | 1.3123 | 4 | 2 |
C[C@H]1CCCCCCN1C(=O)[C@]12CO[C@H](C1)[C@@H](N)C2 | 2,334,175,637 | ZUUCLYYMLWCWFL-XPCVCDNBSA-N | 266.385 | 1.674 | 0 | 10 | CDAE | null | C[C@H]1CCCCCCN1C(=O)[C@]12CO[C@H](C1)[C@@H](N)C2 | true | CC1CC2(C(C)C3CCCCCCC3C)CCC1C2 | O=C(N1CCCCCCC1)C12CCC(C1)OC2 | 266.385 | 73.6424 | 1.6739 | 3 | 1 |
C[C@H](c1ccccc1)N1CC[C@@H](NC2COCCOC2)C1 | 644,551,968 | DQKFKXOTFJDLAA-GDBMZVCRSA-N | 290.407 | 1.827 | 0 | 10 | CDAE | null | C[C@H](c1ccccc1)N1CC[C@@H](NC2COCCOC2)C1 | true | CC(C1CCCCC1)C1CCC(CC2CCCCCC2)C1 | c1ccc(CN2CCC(NC3COCCOC3)C2)cc1 | 290.407 | 83.3967 | 1.8269 | 4 | 1 |
COC[C@@H]1CC[C@]1(CN)N1CC[C@H](C2CCOCC2)C1 | 2,207,373,814 | NDYLZTBAGBZHSV-HRCADAONSA-N | 282.428 | 1.489 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@]1(CN)N1CC[C@H](C2CCOCC2)C1 | true | CCCC1CCC1(CC)C1CCC(C2CCCCC2)C1 | C1CC(N2CCC(C3CCOCC3)C2)C1 | 282.428 | 79.6084 | 1.4888 | 4 | 1 |
C[C@@H]1C[C@]1(C)[C@H](CN)N1CCN(C2CCCC2)CC1 | 714,599,074 | HJKSWYGXJXUSMJ-KBMXLJTQSA-N | 265.445 | 1.92 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)[C@H](CN)N1CCN(C2CCCC2)CC1 | true | CCC(C1CCC(C2CCCC2)CC1)C1(C)CC1C | C1CCC(N2CCN(CC3CC3)CC2)C1 | 265.445 | 80.1324 | 1.92 | 3 | 1 |
CN(CC(C)(C)CN)C(=O)c1cccc(N)c1F | 1,971,436,270 | UNOSQWOESHQIHN-UHFFFAOYSA-N | 253.321 | 1.465 | 0 | 10 | CDAE | null | CN(CC(C)(C)CN)C(=O)c1cccc(N)c1F | true | CCC(C)(C)CC(C)C(C)C1CCCC(C)C1C | c1ccccc1 | 253.321 | 70.6083 | 1.4648 | 3 | 2 |
CC[C@H]1CC[C@@H](C(=O)NCC23CCC(N)(CC2)CO3)O1 | 1,972,730,602 | OVBDMZVJSXANJP-XOEAPDPESA-N | 282.384 | 1.101 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@@H](C(=O)NCC23CCC(N)(CC2)CO3)O1 | true | CCC1CCC(C(C)CCC23CCC(C)(CC2)CC3)C1 | O=C(NCC12CCC(CC1)CO2)C1CCCO1 | 282.384 | 75.2651 | 1.1007 | 4 | 2 |
O=C(CN1C(=O)c2cccc(F)c2C1=O)NC1CCCC1 | 243,425,786 | MWGXDANYJQUNII-UHFFFAOYSA-N | 290.294 | 1.481 | 0 | 10 | CDAE | null | O=C(CN1C(=O)c2cccc(F)c2C1=O)NC1CCCC1 | true | CC(CC1CCCC1)CC1C(C)C2CCCC(C)C2C1C | O=C(CN1C(=O)c2ccccc2C1=O)NC1CCCC1 | 290.294 | 72.1657 | 1.4805 | 3 | 1 |
CC(C)(C)OC(=O)N[C@@H]1C[C@H](N[C@@H]2CC[C@@H]2O)C12CCC2 | 1,878,138,066 | HUJDJDUIUAZYKH-MROQNXINSA-N | 296.411 | 1.935 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@@H]1C[C@H](N[C@@H]2CC[C@@H]2O)C12CCC2 | true | CC(CC1CC(CC2CCC2C)C12CCC2)CC(C)(C)C | C1CC(NC2CCC23CCC3)C1 | 296.411 | 80.0112 | 1.9352 | 4 | 3 |
CN1CC[C@H](N[C@@H]2C[C@@H]3C[C@H]2C[C@@H]3N)C(C)(C)C1 | 2,308,978,296 | CLXWHCBFUAYZMV-YHQUGGNUSA-N | 251.418 | 1.432 | 0 | 10 | CDAE | null | CN1CC[C@H](N[C@@H]2C[C@@H]3C[C@H]2C[C@@H]3N)C(C)(C)C1 | true | CC1CCC(CC2CC3CC2CC3C)C(C)(C)C1 | C1CC(NC2CC3CCC2C3)CCN1 | 251.418 | 75.4131 | 1.4321 | 3 | 2 |
NC(=O)NCC1CCN(C[C@@H]2C[C@@H]3CC[C@H]2C3)CC1 | 2,334,367,640 | NQWYXQOXSSMTHF-RDBSUJKOSA-N | 265.401 | 1.803 | 0 | 10 | CDAE | null | NC(=O)NCC1CCN(C[C@@H]2C[C@@H]3CC[C@H]2C3)CC1 | true | CC(C)CCC1CCC(CC2CC3CCC2C3)CC1 | C1CCN(CC2CC3CCC2C3)CC1 | 265.401 | 75.6881 | 1.8029 | 2 | 2 |
COC[C@@]1(C(=O)O)CCCN1[C@@H]1CNC2(CCCC2)C1 | 2,197,629,091 | WZDMSODAYSUUHI-SWLSCSKDSA-N | 282.384 | 1.227 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)O)CCCN1[C@@H]1CNC2(CCCC2)C1 | true | CCCC1(C(C)C)CCCC1C1CCC2(CCCC2)C1 | C1CCN(C2CNC3(CCCC3)C2)C1 | 282.384 | 75.7895 | 1.2267 | 4 | 2 |
Cc1cc(C(=O)N[C@]2(C(=O)O)CC[C@@H](C)C2)on1 | 1,966,728,986 | RBTWBTDUDWTAQK-JMCQJSRRSA-N | 252.27 | 1.356 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@]2(C(=O)O)CC[C@@H](C)C2)on1 | true | CC1CCC(C(C)CC2(C(C)C)CCC(C)C2)C1 | O=C(NC1CCCC1)c1ccno1 | 252.27 | 62.088 | 1.35622 | 4 | 2 |
NCCOCC[C@H](O)c1nnc([C@@H]2CCCCO2)s1 | 2,140,165,202 | NFNXYKQJOLYBCB-UWVGGRQHSA-N | 287.385 | 1.179 | 0 | 10 | CDAE | null | NCCOCC[C@H](O)c1nnc([C@@H]2CCCCO2)s1 | true | CCCCCCC(C)C1CCC(C2CCCCC2)C1 | c1nnc(C2CCCCO2)s1 | 287.385 | 71.9032 | 1.1785 | 7 | 2 |
CN(c1nc2sccn2c1CO)[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]21 | 2,110,316,001 | MRCJZBMLMLOPJT-OMHSBUABSA-N | 275.377 | 1.979 | 0 | 10 | CDAE | null | CN(c1nc2sccn2c1CO)[C@H]1[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | false | CCC1C2CCCC2CC1C(C)C1C2CC2C2CC21 | c1cn2cc(NC3C4CC4C4CC43)nc2s1 | 275.377 | 74.3768 | 1.9787 | 5 | 1 |
CCOCCN(C)[C@H](C)CNC(=O)c1cncnc1CC | 1,717,499,511 | XKCVGNGSULQGQM-GFCCVEGCSA-N | 294.399 | 1.126 | 0 | 10 | CDAE | null | CCOCCN(C)[C@H](C)CNC(=O)c1cncnc1CC | true | CCCCCC(C)C(C)CCC(C)C1CCCCC1CC | c1cncnc1 | 294.399 | 82.3282 | 1.1256 | 5 | 1 |
COC[C@H]1CC[C@H]1N(C)Cc1cncc(C(N)=S)c1 | 2,142,428,754 | AZFKSAPFDWFBBU-DGCLKSJQSA-N | 279.409 | 1.573 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@H]1N(C)Cc1cncc(C(N)=S)c1 | true | CCCC1CCC1C(C)CC1CCCC(C(C)C)C1 | c1cncc(CNC2CCC2)c1 | 279.409 | 79.9794 | 1.5726 | 4 | 1 |
CN[C@@H](C)c1ccc(OC)c(OCc2cnn(C)n2)c1 | 383,773,037 | RERDDIHEXFATNC-JTQLQIEISA-N | 276.34 | 1.683 | 0 | 10 | CDAE | null | CN[C@@H](C)c1ccc(OC)c(OCc2cnn(C)n2)c1 | true | CCC(C)C1CCC(CC)C(CCC2CCC(C)C2)C1 | c1ccc(OCc2cn[nH]n2)cc1 | 276.34 | 75.8037 | 1.6831 | 6 | 1 |
CCOC(=O)c1cccc(CNC[C@]2(O)CCC[C@H]2C)n1 | 600,162,720 | VQMIGNKOLZRSCD-MLGOLLRUSA-N | 292.379 | 1.899 | 0 | 10 | CDAE | null | CCOC(=O)c1cccc(CNC[C@]2(O)CCC[C@H]2C)n1 | true | CCCC(C)C1CCCC(CCCC2(C)CCCC2C)C1 | c1ccc(CNCC2CCCC2)nc1 | 292.379 | 79.865 | 1.899 | 5 | 2 |
CCN1CCC[C@@](NCCC(C)C)(C(=O)O)CC1 | 2,323,665,767 | IUHFBTYWHWQFII-AWEZNQCLSA-N | 256.39 | 1.951 | 0 | 10 | CDAE | null | CCN1CCC[C@@](NCCC(C)C)(C(=O)O)CC1 | true | CCC1CCCC(CCCC(C)C)(C(C)C)CC1 | C1CCCNCC1 | 256.39 | 73.7895 | 1.9513 | 3 | 2 |
CN1CC[C@@](O)(CN[C@@H]2CCCOC23CCCC3)C1 | 2,098,934,272 | SMWMPKMGMQQOKP-ZIAGYGMSSA-N | 268.401 | 1.134 | 0 | 10 | CDAE | null | CN1CC[C@@](O)(CN[C@@H]2CCCOC23CCCC3)C1 | true | CC1CCC(C)(CCC2CCCCC23CCCC3)C1 | C1COC2(CCCC2)C(NCC2CCNC2)C1 | 268.401 | 75.2395 | 1.1344 | 4 | 2 |
O=C(O)CC1(O)CN(C2C3CC4CC(C3)CC2C4)C1 | 2,277,570,403 | ZPNRQNHCZLRRHO-UHFFFAOYSA-N | 265.353 | 1.333 | 0 | 10 | CDAE | null | O=C(O)CC1(O)CN(C2C3CC4CC(C3)CC2C4)C1 | true | CC(C)CC1(C)CC(C2C3CC4CC(C3)CC2C4)C1 | C1CN(C2C3CC4CC(C3)CC2C4)C1 | 265.353 | 69.6086 | 1.3325 | 3 | 2 |
O=C(CCCOC1CCCC1)[C@]1(O)CNC12CCC2 | 2,132,721,576 | LVBGYICYKSGSIB-OAHLLOKOSA-N | 267.369 | 1.552 | 0 | 10 | CDAE | null | O=C(CCCOC1CCCC1)[C@]1(O)CNC12CCC2 | true | CC(CCCCC1CCCC1)C1(C)CCC12CCC2 | O=C(CCCOC1CCCC1)C1CNC12CCC2 | 267.369 | 71.9835 | 1.5519 | 4 | 2 |
NC1(CC(=O)NCCCCCC2CC2)CCOCC1 | 2,225,807,741 | XSSIIKLJCMSIJT-UHFFFAOYSA-N | 268.401 | 1.971 | 0 | 10 | CDAE | null | NC1(CC(=O)NCCCCCC2CC2)CCOCC1 | true | CC(CCCCCCC1CC1)CC1(C)CCCCC1 | O=C(CC1CCOCC1)NCCCCCC1CC1 | 268.401 | 75.7901 | 1.971 | 3 | 2 |
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1N[C@H]1C[C@H]2CO[C@H]1C2 | 2,258,372,700 | BEBDKEFUEOZNAH-FBSIBHIPSA-N | 251.326 | 1.253 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1N[C@H]1C[C@H]2CO[C@H]1C2 | true | CC(C)C1C2CCC(C2)C1CC1CC2CCC1C2 | C1CC2CC1CC2NC1CC2COC1C2 | 251.326 | 65.1325 | 1.2527 | 3 | 2 |
CO[C@@H]1COCC[C@]1(O)[C@@H](N)c1cc(F)ccc1Cl | 2,091,213,429 | YHOOMLWMZJWAQI-FRRDWIJNSA-N | 289.734 | 1.645 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@]1(O)[C@@H](N)c1cc(F)ccc1Cl | true | CCC1CCCCC1(C)C(C)C1CC(C)CCC1C | c1ccc(CC2CCOCC2)cc1 | 289.734 | 69.5212 | 1.6453 | 4 | 2 |
COC(=O)[C@@H](CC(C)C)[C@](C)(N)c1cn(C)nc1C | 2,271,004,891 | CXSATFHDDIHMNM-RISCZKNCSA-N | 267.373 | 1.738 | 0 | 10 | CDAE | null | COC(=O)[C@@H](CC(C)C)[C@](C)(N)c1cn(C)nc1C | true | CCC(C)C(CC(C)C)C(C)(C)C1CC(C)CC1C | c1cn[nH]c1 | 267.373 | 74.4454 | 1.73772 | 5 | 1 |
CC(C)NCc1cncn1[C@H]1CO[C@@]2(CCOC2)C1 | 2,122,439,292 | OSZSNYRJKPQTPF-OCCSQVGLSA-N | 265.357 | 1.502 | 0 | 10 | CDAE | null | CC(C)NCc1cncn1[C@H]1CO[C@@]2(CCOC2)C1 | true | CC(C)CCC1CCCC1C1CCC2(CCCC2)C1 | c1cn(C2COC3(CCOC3)C2)cn1 | 265.357 | 71.9757 | 1.5016 | 5 | 1 |
C[C@@H](CNC(=O)c1ccon1)NCC1=CCCCC1 | 1,317,227,880 | UILYSWFWXZDDKI-NSHDSACASA-N | 263.341 | 1.883 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)c1ccon1)NCC1=CCCCC1 | true | CC(CCC1CCCCC1)CCC(C)C1CCCC1 | O=C(NCCNCC1=CCCCC1)c1ccon1 | 263.341 | 72.8519 | 1.8829 | 4 | 2 |
O=C(O)[C@@H]1[C@H]2CCCN(C(=O)c3ccns3)[C@H]21 | 1,945,769,602 | MLJJZYAVVMKOMR-FTLITQJKSA-N | 252.295 | 1.078 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1[C@H]2CCCN(C(=O)c3ccns3)[C@H]21 | true | CC(C)C1C2CCCC(C(C)C3CCCC3)C21 | O=C(c1ccns1)N1CCCC2CC21 | 252.295 | 60.7883 | 1.0783 | 4 | 1 |
CC[C@]1(NC(=O)c2cc(O)c(OC)cc2N)CCOC1 | 2,283,450,959 | NXHSEPQVMSZNSZ-AWEZNQCLSA-N | 280.324 | 1.282 | 0 | 10 | CDAE | null | CC[C@]1(NC(=O)c2cc(O)c(OC)cc2N)CCOC1 | true | CCC1CC(C)C(C(C)CC2(CC)CCCC2)CC1C | O=C(NC1CCOC1)c1ccccc1 | 280.324 | 74.9954 | 1.2819 | 5 | 3 |
O[C@@]1(c2c(F)ccc(F)c2F)C[C@@H]2CNC[C@@H]2C1 | 2,218,921,359 | QGMGDSPKCULEFK-BWPRHRIFSA-N | 257.255 | 1.921 | 0 | 10 | CDAE | null | O[C@]1(c2c(F)ccc(F)c2F)C[C@H]2CNC[C@H]2C1 | false | CC1CCC(C)C(C2(C)CC3CCCC3C2)C1C | c1ccc(C2CC3CNCC3C2)cc1 | 257.255 | 59.2965 | 1.9209 | 2 | 2 |
CN1CCNC[C@@H]1c1noc(CCC2CCC2)n1 | 263,290,069 | VMURXZZTBFRJPK-LLVKDONJSA-N | 250.346 | 1.378 | 0 | 10 | CDAE | null | CN1CCNC[C@@H]1c1noc(CCC2CCC2)n1 | true | CC1CCCCC1C1CCC(CCC2CCC2)C1 | C1CC(CCc2nc(C3CNCCN3)no2)C1 | 250.346 | 68.2007 | 1.3784 | 5 | 1 |
C[C@@H]1CCS[C@@H]1C(=O)N=[S@@](C)(=O)C1CCNCC1 | 1,967,193,162 | IBTPALGORQEJFQ-TUFKUPSJSA-N | 290.454 | 1.504 | 0 | 10 | CDAE | null | C[C@@H]1CCS[C@@H]1C(=O)N=[S@@](C)(=O)C1CCNCC1 | true | CC1CCCC1C(C)CC(C)(C)C1CCCCC1 | O=C(N=[SH](=O)C1CCNCC1)C1CCCS1 | 290.454 | 77.4201 | 1.5044 | 4 | 1 |
CN(C)[C@H]1[C@@H]2CN(C(=O)[C@@H]3CCC[C@H](F)C3)C[C@@H]21 | 1,118,910,203 | POFFECBQMAJYIE-FHUSYTEZSA-N | 254.349 | 1.533 | 0 | 10 | CDAE | null | CN(C)[C@H]1[C@@H]2CN(C(=O)[C@@H]3CCC[C@H](F)C3)C[C@@H]21 | true | CC1CCCC(C(C)C2CC3C(C2)C3C(C)C)C1 | O=C(C1CCCCC1)N1CC2CC2C1 | 254.349 | 67.889 | 1.5331 | 2 | 0 |
CCN1CC[C@@H](N(C)C(=O)NCc2cc[nH]n2)[C@H](C)C1 | 533,321,075 | RLEUYKOSQFWXOC-DGCLKSJQSA-N | 279.388 | 1.281 | 0 | 10 | CDAE | null | CCN1CC[C@@H](N(C)C(=O)NCc2cc[nH]n2)[C@H](C)C1 | true | CCC1CCC(C(C)C(C)CCC2CCCC2)C(C)C1 | O=C(NCc1cc[nH]n1)NC1CCNCC1 | 279.388 | 78.2694 | 1.2814 | 3 | 2 |
COC[C@H](CNC(C)(C)C)N1CC2(CCN(C)CC2)C1 | 2,152,521,995 | DWTFWYZNUCIJFB-AWEZNQCLSA-N | 283.46 | 1.417 | 0 | 10 | CDAE | null | COC[C@H](CNC(C)(C)C)N1CC2(CCN(C)CC2)C1 | true | CCCC(CCC(C)(C)C)C1CC2(CCC(C)CC2)C1 | C1CC2(CCN1)CNC2 | 283.46 | 84.1567 | 1.4171 | 4 | 1 |
N[C@@H]1COCC[C@@H]1CN1C[C@@H]2CCCCC[C@H]2C1 | 2,041,095,822 | FJMGJFFZMVHVNF-BYNSBNAKSA-N | 252.402 | 1.862 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@@H]1CN1C[C@@H]2CCCCC[C@H]2C1 | true | CC1CCCCC1CC1CC2CCCCCC2C1 | C1CCC2CN(CC3CCOCC3)CC2CC1 | 252.402 | 73.4064 | 1.8623 | 3 | 1 |
COC[C@H]1CC[C@]1(CN)N1CC(P(C)(C)=O)C1 | 2,249,519,194 | NNCHTQSTNGXFFI-ZYHUDNBSSA-N | 260.318 | 1.047 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@]1(CN)N1CC(P(C)(C)=O)C1 | true | CCCC1CCC1(CC)C1CC(C(C)(C)C)C1 | C1CC(N2CCC2)C1 | 260.318 | 71.2009 | 1.0472 | 4 | 1 |
C[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3CCC(F)(F)[C@H]32)C1 | 2,114,392,792 | OBWSMDQOYZTINR-RNWYCLNJSA-N | 272.339 | 1.864 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3CCC(F)(F)[C@H]32)C1 | true | CC(C)C1CCCC(C(C)C2C3CCC(C)(C)C32)C1 | O=C(C1C2CCCC21)N1CCCCC1 | 272.339 | 67.6044 | 1.8635 | 2 | 1 |
CCN[C@@H](CN1C(=O)NC(C)(C)C1=O)[C@]1(C)CC1(F)F | 2,203,774,809 | YTOYOFDNELGKHJ-UFBFGSQYSA-N | 289.326 | 1.34 | 0 | 10 | CDAE | null | CCN[C@@H](CN1C(=O)NC(C)(C)C1=O)[C@]1(C)CC1(F)F | true | CCCC(CC1C(C)CC(C)(C)C1C)C1(C)CC1(C)C | O=C1CNC(=O)N1CCC1CC1 | 289.326 | 69.4594 | 1.3402 | 3 | 2 |
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