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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1c([C@H](C[C@H]2CCOC2)OCCN)cnn1C | 2,263,006,058 | AWNVQEQNWUIWAJ-YPMHNXCESA-N | 253.346 | 1.172 | 0 | 10 | CDAE | null | Cc1c([C@H](C[C@H]2CCOC2)OCCN)cnn1C | true | CCCCC(CC1CCCC1)C1CCC(C)C1C | c1n[nH]cc1CCC1CCOC1 | 253.346 | 69.2354 | 1.17152 | 5 | 1 |
COc1cccc(OCC(=O)NC[C@@]2(F)CCOC2)c1 | 1,849,985,192 | XPNYKLGIVZJFQB-AWEZNQCLSA-N | 283.299 | 1.319 | 0 | 10 | CDAE | null | COc1cccc(OCC(=O)NC[C@@]2(F)CCOC2)c1 | true | CCC1CCCC(CCC(C)CCC2(C)CCCC2)C1 | O=C(COc1ccccc1)NCC1CCOC1 | 283.299 | 70.7737 | 1.3188 | 4 | 1 |
CN1CC[C@@H]2[C@H](CCN2C[C@]2(N)C[C@@H]3CCC[C@H]32)C1 | 2,272,671,560 | SVCBAGJYYBJJNJ-UYJHQMFVSA-N | 263.429 | 1.53 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@H](CCN2C[C@]2(N)C[C@@H]3CCC[C@H]32)C1 | true | CC1CCC2C(CCC2CC2(C)CC3CCCC32)C1 | C1CC2CC(CN3CCC4CNCCC43)C2C1 | 263.429 | 77.9484 | 1.5299 | 3 | 1 |
CS(=O)(=O)c1ccc(NC(=O)CC(F)(F)CN)cc1 | 2,128,361,014 | HILKGKJSNMJRNW-UHFFFAOYSA-N | 292.307 | 1.013 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccc(NC(=O)CC(F)(F)CN)cc1 | true | CCC(C)(C)CC(C)CC1CCC(C(C)(C)C)CC1 | c1ccccc1 | 292.307 | 66.7999 | 1.0127 | 4 | 2 |
CN(CC12CCC(C)(CC1)OC2)[C@H]1COC[C@H]1O | 2,027,788,345 | BYEVFJIMLVIOBA-MRFVTOPCSA-N | 255.358 | 1.027 | 0 | 10 | CDAE | null | CN(CC12CCC(C)(CC1)OC2)[C@H]1COC[C@H]1O | true | CC1CCCC1C(C)CC12CCC(C)(CC1)CC2 | C1CC(NCC23CCC(CC2)OC3)CO1 | 255.358 | 68.5018 | 1.0272 | 4 | 1 |
C[C@@H](CN(C)C(=O)c1ccns1)NCCOCC1CC1 | 1,277,836,476 | OXMNWVAEMYAQCK-NSHDSACASA-N | 297.424 | 1.62 | 0 | 10 | CDAE | null | C[C@@H](CN(C)C(=O)c1ccns1)NCCOCC1CC1 | true | CC(CCCCCC1CC1)CC(C)C(C)C1CCCC1 | O=C(NCCNCCOCC1CC1)c1ccns1 | 297.424 | 80.0822 | 1.6198 | 5 | 1 |
COCC[C@H](C)N[C@@]1(C(=O)O)CNC2(CCCC2)C1 | 2,348,218,990 | BSRGJUJIRPNOSN-SMDDNHRTSA-N | 270.373 | 1.131 | 0 | 10 | CDAE | null | COCC[C@H](C)N[C@@]1(C(=O)O)CNC2(CCCC2)C1 | true | CCCCC(C)CC1(C(C)C)CCC2(CCCC2)C1 | C1CCC2(C1)CCCN2 | 270.373 | 73.2762 | 1.1305 | 4 | 3 |
C[C@H]([C@@H]1CCCOC1)N(C)C[C@]12CNC[C@@H]1CCO2 | 2,112,123,021 | GJEWJOJPYWRSBU-APIJFGDWSA-N | 268.401 | 1.112 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CCCOC1)N(C)C[C@]12CNC[C@@H]1CCO2 | true | CC(CC12CCCC1CCC2)C(C)C1CCCCC1 | C1COCC(CNCC23CNCC2CCO3)C1 | 268.401 | 75.2947 | 1.1118 | 4 | 1 |
C1CC[C@@H]2[C@@H](C1)OCCN2CCO[C@@H]1CCOC1 | 929,287,773 | NVPNOCHAYJXFRE-MGPQQGTHSA-N | 255.358 | 1.435 | 0 | 10 | CDAE | null | C1CC[C@H]2OCCN(CCO[C@@H]3CCOC3)[C@@H]2C1 | false | C1CCC(CCCC2CCCC3CCCCC32)C1 | C1CCC2C(C1)OCCN2CCOC1CCOC1 | 255.358 | 68.745 | 1.4353 | 4 | 0 |
CC[C@H](COC)N(C)C(=O)[C@](C)(N)C1CCCC1 | 2,083,702,032 | VFTCSTFCQBTXMM-TZMCWYRMSA-N | 256.39 | 1.777 | 0 | 10 | CDAE | null | CC[C@H](COC)N(C)C(=O)[C@](C)(N)C1CCCC1 | true | CCCC(CC)C(C)C(C)C(C)(C)C1CCCC1 | C1CCCC1 | 256.39 | 73.2754 | 1.7774 | 3 | 1 |
Cc1cc(C)n(-c2ccc(N3CCC[C@H]3CO)nn2)n1 | 77,964,517 | DRDLCKANGIIPGL-LBPRGKRZSA-N | 273.34 | 1.24 | 0 | 10 | CDAE | null | Cc1cc(C)n(-c2ccc(N3CCC[C@H]3CO)nn2)n1 | true | CCC1CCCC1C1CCC(C2CC(C)CC2C)CC1 | c1cnn(-c2ccc(N3CCCC3)nn2)c1 | 273.34 | 76.0818 | 1.24024 | 6 | 1 |
Cc1nc(CN[C@H]2CCCCCC[C@@H]2C(=O)O)n(C)n1 | 2,171,168,087 | WEULQHBLKJQRQH-RYUDHWBXSA-N | 280.372 | 1.637 | 0 | 10 | CDAE | null | Cc1nc(CN[C@H]2CCCCCC[C@@H]2C(=O)O)n(C)n1 | true | CC1CC(C)C(CCC2CCCCCCC2C(C)C)C1 | c1n[nH]c(CNC2CCCCCCC2)n1 | 280.372 | 75.1955 | 1.63672 | 5 | 2 |
C[C@H](CCN)C(=O)c1nnc([C@H]2CCCO2)s1 | 2,025,017,839 | KFPBHBBAEOGBJI-HTQZYQBOSA-N | 255.343 | 1.557 | 0 | 10 | CDAE | null | C[C@H](CCN)C(=O)c1nnc([C@H]2CCCO2)s1 | true | CCCC(C)C(C)C1CCC(C2CCCC2)C1 | c1nnc(C2CCCO2)s1 | 255.343 | 65.0019 | 1.5572 | 6 | 1 |
CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1[C@@H]1CC1(C)C | 94,453,755 | CWMWGICAKMJROT-QJPTWQEYSA-N | 264.369 | 1.643 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1[C@@H]1CC1(C)C | true | CC(C)C1C(C)C2CCCC2C(C)C1C1CC1(C)C | O=C1C2CCCN2C(=O)CN1C1CC1 | 264.369 | 72.393 | 1.6427 | 2 | 0 |
CCn1nnnc1C[C@H](N)c1ccc(Cl)cc1OC | 698,089,800 | QDWDMSLGXXEGGP-JTQLQIEISA-N | 281.747 | 1.598 | 0 | 10 | CDAE | null | CCn1nnnc1C[C@H](N)c1ccc(Cl)cc1OC | true | CCC1CCCC1CC(C)C1CCC(C)CC1CC | c1ccc(CCc2nnn[nH]2)cc1 | 281.747 | 72.1274 | 1.5975 | 6 | 1 |
COC(=O)[C@]1(C)C[C@@H](OC(=O)CC2CCCC2)CN1C | 893,564,572 | BHKXXJSFLOSFNC-DOMZBBRYSA-N | 283.368 | 1.746 | 0 | 10 | CDAE | null | COC(=O)[C@]1(C)C[C@@H](OC(=O)CC2CCCC2)CN1C | true | CCC(C)C1(C)CC(CC(C)CC2CCCC2)CC1C | O=C(CC1CCCC1)OC1CCNC1 | 283.368 | 74.123 | 1.7457 | 5 | 0 |
COCC(COC)(N[C@H](C)[C@@]1(C)CC1(F)F)C(=O)O | 2,349,198,162 | OKRUHMZZZQCBRL-PSASIEDQSA-N | 281.299 | 1.126 | 0 | 10 | CDAE | null | COCC(COC)(N[C@H](C)[C@@]1(C)CC1(F)F)C(=O)O | true | CCCC(CCC)(CC(C)C1(C)CC1(C)C)C(C)C | C1CC1 | 281.299 | 64.3875 | 1.126 | 4 | 2 |
CC1CCN([C@@]2(C(=O)O)CC[C@H](S(C)(=O)=O)C2)CC1 | 2,349,933,197 | BDGNSPUNNLYRBI-AAEUAGOBSA-N | 289.397 | 1.139 | 0 | 10 | CDAE | null | CC1CCN([C@@]2(C(=O)O)CC[C@H](S(C)(=O)=O)C2)CC1 | true | CC1CCC(C2(C(C)C)CCC(C(C)(C)C)C2)CC1 | C1CCN(C2CCCC2)CC1 | 289.397 | 72.8206 | 1.1388 | 4 | 1 |
COCc1nc(C)cc(N2CC([C@H]3CCOC3)C2)n1 | 366,486,980 | CDEAWKPNMHWFRY-NSHDSACASA-N | 263.341 | 1.404 | 0 | 10 | CDAE | null | COCc1nc(C)cc(N2CC([C@H]3CCOC3)C2)n1 | true | CCCC1CC(C)CC(C2CC(C3CCCC3)C2)C1 | c1cc(N2CC(C3CCOC3)C2)ncn1 | 263.341 | 72.111 | 1.40412 | 5 | 0 |
C[C@@H]1CN(c2ncc(CO)cc2Cl)C[C@H](CCO)O1 | 2,122,794,268 | ZOLJGXFCENIBQJ-KOLCDFICSA-N | 286.759 | 1.203 | 0 | 10 | CDAE | null | C[C@@H]1CN(c2ncc(CO)cc2Cl)C[C@H](CCO)O1 | true | CCCC1CC(C)CC(C2CCC(CC)CC2C)C1 | c1ccc(N2CCOCC2)nc1 | 286.759 | 73.4206 | 1.2034 | 5 | 2 |
CN[C@H](C[C@H]1CCCN(C)C1)c1cnc(OC)cn1 | 2,094,920,124 | IPKRUHXUSYAAFK-VXGBXAGGSA-N | 264.373 | 1.478 | 0 | 10 | CDAE | null | CN[C@H](C[C@H]1CCCN(C)C1)c1cnc(OC)cn1 | true | CCC1CCC(C(CC)CC2CCCC(C)C2)CC1 | c1cnc(CCC2CCCNC2)cn1 | 264.373 | 75.2227 | 1.4776 | 5 | 1 |
C[C@@H](CCN)C(=O)N1C[C@H](C(=O)O)Cc2ccccc21 | 235,086,930 | OBRMNARAFSLDDZ-CMPLNLGQSA-N | 276.336 | 1.261 | 0 | 10 | CDAE | null | C[C@@H](CCN)C(=O)N1C[C@H](C(=O)O)Cc2ccccc21 | true | CCCC(C)C(C)C1CC(C(C)C)CC2CCCCC21 | c1ccc2c(c1)CCCN2 | 276.336 | 76.4602 | 1.2614 | 3 | 2 |
CC[C@]1(C)NC(=O)C[C@H](C)N(CCOC(C)C)C1=O | 85,807,497 | AFQPTPPSNWSOQF-FZMZJTMJSA-N | 270.373 | 1.317 | 0 | 10 | CDAE | null | CC[C@]1(C)NC(=O)C[C@H](C)N(CCOC(C)C)C1=O | true | CCC1(C)CC(C)CC(C)C(CCCC(C)C)C1C | O=C1CCNC(=O)CN1 | 270.373 | 73.7187 | 1.3171 | 3 | 1 |
CN[C@H](c1cncc(OC(C)C)c1)[C@]1(O)CC[C@H]1OC | 2,148,079,777 | BFMUXBAFAWXMKR-KFWWJZLASA-N | 280.368 | 1.669 | 0 | 10 | CDAE | null | CN[C@H](c1cncc(OC(C)C)c1)[C@]1(O)CC[C@H]1OC | true | CCC1CCC1(C)C(CC)C1CCCC(CC(C)C)C1 | c1cncc(CC2CCC2)c1 | 280.368 | 76.7825 | 1.6692 | 5 | 2 |
CN[C@H](c1ccc2c(c1)COC2)[C@@H]1CN(C)C[C@H](C)O1 | 693,423,576 | FSRCBFNLHRVTBU-KNXALSJPSA-N | 276.38 | 1.696 | 0 | 10 | CDAE | null | CN[C@H](c1ccc2c(c1)COC2)[C@@H]1CN(C)C[C@H](C)O1 | true | CCC(C1CC(C)CC(C)C1)C1CCC2CCCC2C1 | c1cc2c(cc1CC1CNCCO1)COC2 | 276.38 | 78.5677 | 1.6964 | 4 | 1 |
Cn1cnc([C@@H](NN)C2CCOCC2)c1Br | 1,937,940,145 | FPSSCRQCUQNCMG-QMMMGPOBSA-N | 289.177 | 1.114 | 0 | 10 | CDAE | null | Cn1cnc([C@@H](NN)C2CCOCC2)c1Br | true | CCC(C1CCCCC1)C1CCC(C)C1C | c1nc(CC2CCOCC2)c[nH]1 | 289.177 | 64.5151 | 1.1136 | 5 | 2 |
CC[C@@H](CC(=O)O)CC(=O)N1C[C@H](O)C(C)(C)C1 | 2,034,179,239 | YIZFIXUDOMGZDT-ZJUUUORDSA-N | 257.33 | 1.107 | 0 | 10 | CDAE | null | CC[C@@H](CC(=O)O)CC(=O)N1C[C@H](O)C(C)(C)C1 | true | CCC(CC(C)C)CC(C)C1CC(C)C(C)(C)C1 | C1CCNC1 | 257.33 | 67.0186 | 1.1067 | 3 | 2 |
COC(=O)c1cnc(N[C@H]2CO[C@@H](C3CC3)C2)nc1 | 599,181,108 | PWZZXEYQPWLLCK-GHMZBOCLSA-N | 263.297 | 1.243 | 0 | 10 | CDAE | null | COC(=O)c1cnc(N[C@H]2CO[C@@H](C3CC3)C2)nc1 | true | CCC(C)C1CCC(CC2CCC(C3CC3)C2)CC1 | c1cnc(NC2COC(C3CC3)C2)nc1 | 263.297 | 67.8632 | 1.2426 | 6 | 1 |
CC[C@H](C)[C@@](C)(C(=O)O)N(C)[C@@H](CCO)C(F)F | 2,326,349,110 | RNTNJQNYBNKSKJ-AUTRQRHGSA-N | 267.316 | 1.824 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@](C)(C(=O)O)N(C)[C@@H](CCO)C(F)F | true | CCCC(C(C)C)C(C)C(C)(C(C)C)C(C)CC | 267.316 | 64.7536 | 1.8237 | 3 | 2 | |
C[C@]1(O)CN(CC[C@H]2CC2(Cl)Cl)CC[C@H]1O | 1,993,565,227 | UMUCBIHVLFSEGQ-AEJSXWLSSA-N | 268.184 | 1.388 | 0 | 10 | CDAE | null | C[C@]1(O)CN(CC[C@H]2CC2(Cl)Cl)CC[C@H]1O | true | CC1CCC(CCC2CC2(C)C)CC1(C)C | C1CCN(CCC2CC2)CC1 | 268.184 | 64.8486 | 1.3879 | 3 | 2 |
CCCOCC(=O)N(C)[C@@H](C)CNCc1nccc(C)n1 | 1,666,865,443 | TWBSASNMRBQNFO-ZDUSSCGKSA-N | 294.399 | 1.148 | 0 | 10 | CDAE | null | CCCOCC(=O)N(C)[C@@H](C)CNCc1nccc(C)n1 | true | CCCCCC(C)C(C)C(C)CCCC1CCCC(C)C1 | c1cncnc1 | 294.399 | 81.8177 | 1.14812 | 5 | 1 |
CC[C@@H](C)CCNS(=O)(=O)C[C@@H](C)CNC | 1,986,190,848 | JBHSEHJZHYIJGR-MNOVXSKESA-N | 250.408 | 1.198 | 0 | 10 | CDAE | null | CC[C@@H](C)CCNS(=O)(=O)C[C@@H](C)CNC | true | CCCC(C)CC(C)(C)CCCC(C)CC | 250.408 | 68.9522 | 1.1975 | 3 | 2 | |
CNc1ncc(C(=O)N2CCC[C@H]2C[C@@H](C)O)cc1F | 2,183,194,986 | GTCQDJVUQBIJNP-KOLCDFICSA-N | 281.331 | 1.638 | 0 | 10 | CDAE | null | CNc1ncc(C(=O)N2CCC[C@H]2C[C@@H](C)O)cc1F | true | CCC1CCC(C(C)C2CCCC2CC(C)C)CC1C | O=C(c1cccnc1)N1CCCC1 | 281.331 | 74.098 | 1.6379 | 4 | 2 |
C[C@@H](C(=O)N(C)c1ccccc1)N(C)CCCC(=O)O | 430,660,313 | DBLHXDGEURQSMO-LBPRGKRZSA-N | 278.352 | 1.835 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N(C)c1ccccc1)N(C)CCCC(=O)O | true | CC(C)CCCC(C)C(C)C(C)C(C)C1CCCCC1 | c1ccccc1 | 278.352 | 78.8138 | 1.8345 | 3 | 1 |
CCCN[C@H](CC[C@H](C)COC)[C@H](O)c1ncccn1 | 2,187,510,654 | UTOOOPXURBOLFU-MJBXVCDLSA-N | 281.4 | 1.941 | 0 | 10 | CDAE | null | CCCN[C@H](CC[C@H](C)COC)[C@H](O)c1ncccn1 | true | CCCCC(CCC(C)CCC)C(C)C1CCCCC1 | c1cncnc1 | 281.4 | 79.3475 | 1.9409 | 5 | 2 |
O=C(O)[C@]1(Sc2nccn2C2CC2)CCN[C@H]2C[C@H]21 | 2,351,904,789 | VNUDDCNWBCHDGG-NRUUGDAUSA-N | 279.365 | 1.515 | 0 | 10 | CDAE | null | O=C(O)[C@]1(Sc2nccn2C2CC2)CCN[C@H]2C[C@H]21 | true | CC(C)C1(CC2CCCC2C2CC2)CCCC2CC21 | c1cn(C2CC2)c(SC2CCNC3CC32)n1 | 279.365 | 71.2365 | 1.5153 | 5 | 2 |
C[C@@H]1C[C@H]1CNC(=O)NCC1(C(=O)N(C)C)CCCC1 | 354,793,959 | SQSFYCSZYRCRGX-NEPJUHHUSA-N | 281.4 | 1.59 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CNC(=O)NCC1(C(=O)N(C)C)CCCC1 | true | CC(CCC1CC1C)CCC1(C(C)C(C)C)CCCC1 | O=C(NCC1CCCC1)NCC1CC1 | 281.4 | 78.2674 | 1.5902 | 2 | 2 |
C[C@](CCC(F)(F)F)(NC[C@H](O)C(F)F)C(=O)O | 2,325,454,029 | NWGMMWSGUDEWCK-YLWLKBPMSA-N | 279.205 | 1.388 | 0 | 10 | CDAE | null | C[C@](CCC(F)(F)F)(NC[C@H](O)C(F)F)C(=O)O | true | CC(C)C(C)CCC(C)(CCC(C)(C)C)C(C)C | 279.205 | 51.3433 | 1.3878 | 3 | 3 | |
CN(C[C@H]1CC12CC2)C(=O)[C@@H]1CCc2nc[nH]c2C1 | 2,109,600,502 | SGVFQRGVBYOSOO-GHMZBOCLSA-N | 259.353 | 1.773 | 0 | 10 | CDAE | null | CN(C[C@H]1CC12CC2)C(=O)[C@@H]1CCc2nc[nH]c2C1 | true | CC(CC1CC12CC2)C(C)C1CCC2CCCC2C1 | O=C(NCC1CC12CC2)C1CCc2nc[nH]c2C1 | 259.353 | 71.5137 | 1.7731 | 2 | 1 |
CCCN(CC(N)=O)c1cnccc1CNC1CC1 | 2,101,194,631 | SSGOFNUAOIFTMC-UHFFFAOYSA-N | 262.357 | 1.035 | 0 | 10 | CDAE | null | CCCN(CC(N)=O)c1cnccc1CNC1CC1 | true | CCCC(CC(C)C)C1CCCCC1CCC1CC1 | c1cc(CNC2CC2)ccn1 | 262.357 | 75.7971 | 1.0353 | 4 | 2 |
CO[C@@H]1COCC[C@]1(CN)N1C[C@H](C)CC1(C)C | 380,419,084 | AKXWDMMIJQDZER-YRGRVCCFSA-N | 256.39 | 1.24 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@]1(CN)N1C[C@H](C)CC1(C)C | true | CCC1CCCCC1(CC)C1CC(C)CC1(C)C | C1CCN(C2CCOCC2)C1 | 256.39 | 72.5844 | 1.2396 | 4 | 1 |
CCC[C@](CSc1n[nH]c(C)n1)(NC)C(=O)OCC | 2,142,825,712 | UWRLLGWOUYARLR-GFCCVEGCSA-N | 286.401 | 1.527 | 0 | 10 | CDAE | null | CCC[C@](CSc1n[nH]c(C)n1)(NC)C(=O)OCC | true | CCCC(C)C(CC)(CCC)CCC1CCC(C)C1 | c1nc[nH]n1 | 286.401 | 75.1754 | 1.52662 | 6 | 2 |
CC(C)C[C@@](C)(N)C(=O)N1CC[C@@H](O)CC12CC2 | 2,257,652,198 | NQCWIHFNTCHALI-DGCLKSJQSA-N | 254.374 | 1.266 | 0 | 10 | CDAE | null | CC(C)C[C@@](C)(N)C(=O)N1CC[C@@H](O)CC12CC2 | true | CC(C)CC(C)(C)C(C)C1CCC(C)CC12CC2 | C1CCC2(CC2)NC1 | 254.374 | 70.9662 | 1.2658 | 3 | 2 |
COC[C@@]1(C)CCN(C(=O)c2ncc(N)cc2C)C1 | 2,266,376,807 | WYRTVGBIMHYLBD-AWEZNQCLSA-N | 263.341 | 1.471 | 0 | 10 | CDAE | null | COC[C@@]1(C)CCN(C(=O)c2ncc(N)cc2C)C1 | true | CCCC1(C)CCC(C(C)C2CCC(C)CC2C)C1 | O=C(c1ccccn1)N1CCCC1 | 263.341 | 73.8899 | 1.47082 | 4 | 1 |
COC(=O)[C@]1(N)C[C@@H](OC[C@H]2CCCO2)CC(C)(C)C1 | 2,183,534,413 | NFPQQWYBIVTGJG-XUJVJEKNSA-N | 285.384 | 1.631 | 0 | 10 | CDAE | null | COC(=O)[C@]1(N)C[C@@H](OC[C@H]2CCCO2)CC(C)(C)C1 | true | CCC(C)C1(C)CC(CCC2CCCC2)CC(C)(C)C1 | C1CCC(OCC2CCCO2)CC1 | 285.384 | 75.2804 | 1.6312 | 5 | 1 |
CCN(CCNC(=O)C(F)F)C(=O)c1ccc(C)o1 | 1,449,268,083 | LZTGADJLDAAPHG-UHFFFAOYSA-N | 274.267 | 1.431 | 0 | 10 | CDAE | null | CCN(CCNC(=O)C(F)F)C(=O)c1ccc(C)o1 | true | CCC(CCCC(C)C(C)C)C(C)C1CCC(C)C1 | c1ccoc1 | 274.267 | 64.0362 | 1.43142 | 3 | 1 |
CC[C@H]1COCCN(C(=O)NCC(C)(C)C(=O)O)C1 | 1,964,673,153 | IARGPLHRJZTJAS-SNVBAGLBSA-N | 272.345 | 1.165 | 0 | 10 | CDAE | null | CC[C@H]1COCCN(C(=O)NCC(C)(C)C(=O)O)C1 | true | CCC1CCCCC(C(C)CCC(C)(C)C(C)C)C1 | C1CNCCOC1 | 272.345 | 70.9885 | 1.1652 | 3 | 2 |
CO[C@H](CN(C)CCC(=O)NCC(C)C)C(C)C | 2,068,160,977 | QOJGTTCVTFUGDT-CYBMUJFWSA-N | 258.406 | 1.752 | 0 | 10 | CDAE | null | CO[C@H](CN(C)CCC(=O)NCC(C)C)C(C)C | true | CCC(CC(C)CCC(C)CCC(C)C)C(C)C | 258.406 | 75.5967 | 1.7515 | 3 | 1 | |
N=c1[nH]cc(C(F)(F)F)c(=N[C@@H]2CC[C@H](CCN)C2)[nH]1 | 2,203,655,677 | VPCOZAONOFYVCL-HTQZYQBOSA-N | 289.305 | 1.259 | 0 | 10 | CDAE | null | N=c1[nH]cc(C(F)(F)F)c(=N[C@@H]2CC[C@H](CCN)C2)[nH]1 | true | CCCC1CCC(CC2CC(C)CCC2C(C)(C)C)C1 | N=c1[nH]ccc(=NC2CCCC2)[nH]1 | 289.305 | 66.3635 | 1.25927 | 3 | 4 |
Clc1ncn(CC[C@@H]2CCO2)c1CNC1CC1 | 2,253,192,342 | USWCOFCFDKMGBS-SNVBAGLBSA-N | 255.749 | 1.968 | 0 | 10 | CDAE | null | Clc1ncn(CC[C@@H]2CCO2)c1CNC1CC1 | true | CC1CCC(CCC2CCC2)C1CCC1CC1 | c1ncn(CCC2CCO2)c1CNC1CC1 | 255.749 | 66.0727 | 1.9675 | 4 | 1 |
CN[C@@H]1CC[C@@H](F)C[C@@H]1N1CCn2c(nc(C)c2C)C1 | 2,287,382,409 | HREYCGMGXBFBGG-MCIONIFRSA-N | 280.391 | 1.794 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@@H](F)C[C@@H]1N1CCn2c(nc(C)c2C)C1 | true | CCC1CCC(C)CC1C1CCC2C(CC(C)C2C)C1 | c1cn2c(n1)CN(C1CCCCC1)CC2 | 280.391 | 77.4937 | 1.79414 | 4 | 1 |
CC1([C@@H](O)C(=O)c2cncc3cnccc23)CSC1 | 2,122,689,560 | YLYBWGHYYPODJZ-ZDUSSCGKSA-N | 274.345 | 1.927 | 0 | 10 | CDAE | null | CC1([C@@H](O)C(=O)c2cncc3cnccc23)CSC1 | true | CC(C1CCCC2CCCCC21)C(C)C1(C)CCC1 | O=C(CC1CSC1)c1cncc2cnccc12 | 274.345 | 75.3073 | 1.9265 | 5 | 1 |
COc1cc(N[C@@H]2CC(=O)NC2=O)ccc1Cl | 232,200,193 | KPUISAQFSCOCHT-MRVPVSSYSA-N | 254.673 | 1.176 | 0 | 10 | CDAE | null | COc1cc(N[C@@H]2CC(=O)NC2=O)ccc1Cl | true | CCC1CC(CC2CC(C)CC2C)CCC1C | O=C1CC(Nc2ccccc2)C(=O)N1 | 254.673 | 63.1814 | 1.1756 | 4 | 2 |
CC(C)N1[C@@H](C)CN(C(=O)N2CCC[C@H](O)C2)C[C@H]1C | 2,186,855,335 | PQCBFMYFSQZVOX-MJBXVCDLSA-N | 283.416 | 1.366 | 0 | 10 | CDAE | null | CC(C)N1[C@H](C)CN(C(=O)N2CCC[C@H](O)C2)C[C@@H]1C | false | CC1CCCC(C(C)C2CC(C)C(C(C)C)C(C)C2)C1 | O=C(N1CCCCC1)N1CCNCC1 | 283.416 | 79.6818 | 1.3661 | 3 | 1 |
CO[C@@H](C)CN1CCc2c(C(N)=S)cccc21 | 2,015,731,090 | VEBVYEQNPSZWAD-VIFPVBQESA-N | 250.367 | 1.718 | 0 | 10 | CDAE | null | CO[C@@H](C)CN1CCc2c(C(N)=S)cccc21 | true | CCC(C)CC1CCC2C(C(C)C)CCCC12 | c1ccc2c(c1)CCN2 | 250.367 | 74.7174 | 1.7182 | 3 | 1 |
O=C1CCCCN1[C@]1(C(=O)O)COC[C@@H]1CC1CC1 | 2,350,969,314 | DZWLRWWKQADFQZ-SMDDNHRTSA-N | 267.325 | 1.269 | 0 | 10 | CDAE | null | O=C1CCCCN1[C@]1(C(=O)O)COC[C@@H]1CC1CC1 | true | CC1CCCCC1C1(C(C)C)CCCC1CC1CC1 | O=C1CCCCN1C1COCC1CC1CC1 | 267.325 | 67.5808 | 1.2688 | 3 | 1 |
NCc1ccc(F)c(CN2CCC[C@H](CCO)C2)c1 | 227,395,317 | OUKRIUYNUUCFPZ-GFCCVEGCSA-N | 266.36 | 1.879 | 0 | 10 | CDAE | null | NCc1ccc(F)c(CN2CCC[C@H](CCO)C2)c1 | true | CCCC1CCCC(CC2CC(CC)CCC2C)C1 | c1ccc(CN2CCCCC2)cc1 | 266.36 | 73.9952 | 1.8788 | 3 | 2 |
COC[C@@H]1CC[C@]1(CN)N(C)C1CCC(N(C)C)CC1 | 2,207,377,898 | PUDCEUUXPCNDSG-SLTXQBBLSA-N | 283.46 | 1.545 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@]1(CN)N(C)C1CCC(N(C)C)CC1 | true | CCCC1CCC1(CC)C(C)C1CCC(C(C)C)CC1 | C1CCC(NC2CCC2)CC1 | 283.46 | 83.8794 | 1.5449 | 4 | 1 |
CCc1nc(CCN[C@@H](C)C[C@H]2CCCCN2)no1 | 2,269,578,771 | QZYSPOIYJWJWLL-NWDGAFQWSA-N | 266.389 | 1.685 | 0 | 10 | CDAE | null | CCc1nc(CCN[C@@H](C)C[C@H]2CCCCN2)no1 | true | CCC1CCC(CCCC(C)CC2CCCCC2)C1 | c1nc(CCNCCC2CCCCN2)no1 | 266.389 | 75.1034 | 1.6848 | 5 | 2 |
NC1(C(=O)N[C@@H]2CCC[C@H]3CCCC[C@H]32)COC1 | 2,035,920,467 | PUKPRYNPXRWNBC-IJLUTSLNSA-N | 252.358 | 1.189 | 0 | 10 | CDAE | null | NC1(C(=O)N[C@@H]2CCC[C@H]3CCCC[C@H]32)COC1 | true | CC(CC1CCCC2CCCCC21)C1(C)CCC1 | O=C(NC1CCCC2CCCCC21)C1COC1 | 252.358 | 68.9671 | 1.1892 | 3 | 2 |
O=C(O)CCC[C@@H](NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1)C(=O)O | 403,409,852 | QAOHRJUGRKOUMX-GWOFURMSSA-N | 283.324 | 1.247 | 0 | 10 | CDAE | null | O=C(O)CCC[C@@H](NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1)C(=O)O | true | CC(C)CCCC(CC(C)C1CCC2CC2C1)C(C)C | C1CCC2CC2C1 | 283.324 | 69.9913 | 1.2469 | 3 | 3 |
C[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1OCC[C@@H]1C(=O)O | 2,140,214,519 | RHJJHLXOBMBHQP-KZZRWZIVSA-N | 267.325 | 1.266 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1OCC[C@@H]1C(=O)O | false | CC1CC2CCC(C1)C2C(C)C1CCCC1C(C)C | O=C(C1CCCO1)N1C2CCCC1CC2 | 267.325 | 67.5368 | 1.2656 | 3 | 1 |
CC1(CNCCCOC(F)(F)F)CCNCC1 | 398,114,521 | DDCPFBKCVPUNDB-UHFFFAOYSA-N | 254.296 | 1.892 | 0 | 10 | CDAE | null | CC1(CNCCCOC(F)(F)F)CCNCC1 | true | CC(C)(C)CCCCCCC1(C)CCCCC1 | C1CCNCC1 | 254.296 | 59.7044 | 1.8922 | 3 | 2 |
Cc1nc(O)[nH]c1C(=O)N1C[C@@H](C)O[C@](C)(C(F)F)C1 | 856,487,027 | MEQSYRUHFVPIDN-INWYIAFRSA-N | 289.282 | 1.308 | 0 | 10 | CDAE | null | Cc1nc(O)[nH]c1C(=O)N1C[C@@H](C)O[C@](C)(C(F)F)C1 | true | CC1CC(C)C(C(C)C2CC(C)CC(C)(C(C)C)C2)C1 | O=C(c1cnc[nH]1)N1CCOCC1 | 289.282 | 65.849 | 1.30842 | 4 | 2 |
C[C@]1(NC(=O)C2(O)CCNCC2)CCCC(F)(F)C1 | 2,132,125,062 | CHZYOWLEDZOQAG-NSHDSACASA-N | 276.327 | 1.185 | 0 | 10 | CDAE | null | C[C@]1(NC(=O)C2(O)CCNCC2)CCCC(F)(F)C1 | true | CC(CC1(C)CCCC(C)(C)C1)C1(C)CCCCC1 | O=C(NC1CCCCC1)C1CCNCC1 | 276.327 | 67.0162 | 1.1851 | 3 | 3 |
CCn1c(C)nnc1CN1C[C@@H](C)CC[C@H]1C(=O)O | 2,090,031,880 | FZGFJIYUMZBMKE-ONGXEEELSA-N | 266.345 | 1.292 | 0 | 10 | CDAE | null | CCn1c(C)nnc1CN1C[C@@H](C)CC[C@H]1C(=O)O | true | CCC1C(C)CCC1CC1CC(C)CCC1C(C)C | c1nnc(CN2CCCCC2)[nH]1 | 266.345 | 70.6648 | 1.29152 | 5 | 1 |
CCCN[C@H](Cc1nnnn1CC)[C@@H]1C[C@@H](C)O[C@H]1C | 686,469,927 | VENFDEBKTWQXNO-YVECIDJPSA-N | 281.404 | 1.417 | 0 | 10 | CDAE | null | CCCN[C@H](Cc1nnnn1CC)[C@@H]1C[C@@H](C)O[C@H]1C | true | CCCCC(CC1CCCC1CC)C1CC(C)CC1C | C1CC(CCc2nnn[nH]2)CO1 | 281.404 | 77.3927 | 1.4172 | 6 | 1 |
O=C([C@@H]1CC2(CC2)CN1)N1CCCC[C@H]1c1cn[nH]c1 | 2,171,503,753 | IZPTZKLQLUJUJX-STQMWFEESA-N | 274.368 | 1.605 | 0 | 10 | CDAE | null | O=C([C@@H]1CC2(CC2)CN1)N1CCCC[C@H]1c1cn[nH]c1 | true | CC(C1CCC2(CC2)C1)C1CCCCC1C1CCCC1 | O=C(C1CC2(CC2)CN1)N1CCCCC1c1cn[nH]c1 | 274.368 | 74.9674 | 1.6054 | 3 | 2 |
Cc1noc([C@@H]2OCC[C@@H]2NC(=O)[C@H](C)C2CC2)n1 | 1,587,514,155 | CNYVSSWMENWASC-PPKCKEKNSA-N | 265.313 | 1.37 | 0 | 10 | CDAE | null | Cc1noc([C@@H]2OCC[C@@H]2NC(=O)[C@H](C)C2CC2)n1 | true | CC1CCC(C2CCCC2CC(C)C(C)C2CC2)C1 | O=C(CC1CC1)NC1CCOC1c1ncno1 | 265.313 | 66.1637 | 1.37032 | 5 | 1 |
CCN(C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2)C(C)(C)CO | 688,426,048 | HCMLIECOOFQHOM-AXFHLTTASA-N | 284.356 | 1.137 | 0 | 10 | CDAE | null | CCN(C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2)C(C)(C)CO | true | CCC(C(C)C1C2CCC1C(C(C)C)C2)C(C)(C)CC | C1CC2CCC1N2 | 284.356 | 73.3326 | 1.1367 | 3 | 2 |
CN1CCC[C@H](C(=O)Nc2cccc3c2CNC3)C1 | 705,902,754 | OKTCTXSAJKUHEW-LBPRGKRZSA-N | 259.353 | 1.57 | 0 | 10 | CDAE | null | CN1CCC[C@H](C(=O)Nc2cccc3c2CNC3)C1 | true | CC1CCCC(C(C)CC2CCCC3CCCC32)C1 | O=C(Nc1cccc2c1CNC2)C1CCCNC1 | 259.353 | 75.8364 | 1.5701 | 3 | 2 |
OC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CN1CCN(CC2CC2)CC1 | 2,208,239,053 | FEAXTJJGNQWFEH-QAETUUGQSA-N | 278.44 | 1.669 | 0 | 10 | CDAE | null | OC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CN1CCN(CC2CC2)CC1 | true | CCC1C2CCC(C2)C1CC1CCC(CC2CC2)CC1 | C1CC2CC1CC2CN1CCN(CC2CC2)CC1 | 278.44 | 80.5008 | 1.6686 | 3 | 1 |
COC[C@@H]1CN([C@H](C)[C@H](C)CNC2CC2)C[C@H]1C | 2,054,825,302 | FFJYKNNJXIPYOZ-SYQHCUMBSA-N | 254.418 | 1.977 | 0 | 10 | CDAE | null | COC[C@@H]1CN([C@H](C)[C@H](C)CNC2CC2)C[C@H]1C | true | CCCC1CC(C(C)C(C)CCC2CC2)CC1C | C1CCN(CCCNC2CC2)C1 | 254.418 | 75.7537 | 1.9773 | 3 | 1 |
CC[C@@H](N[C@@]1(C(=O)O)CCN2CC[C@H]1C2)C(F)F | 2,322,557,293 | KVYAQNSDUKYTMH-SBMIAAHKSA-N | 262.3 | 1.169 | 0 | 10 | CDAE | null | CC[C@@H](N[C@@]1(C(=O)O)CCN2CC[C@H]1C2)C(F)F | true | CCC(CC1(C(C)C)CCC2CCC1C2)C(C)C | C1CC2CCN(C1)C2 | 262.3 | 62.7495 | 1.1687 | 3 | 2 |
CC/C(C)=C/C(=O)N(C)CCN(C)C(=O)Cc1ncc[nH]1 | 1,285,366,095 | MGOGKNSVLDLFIY-ZRDIBKRKSA-N | 292.383 | 1.225 | 0 | 10 | CDAE | null | CC/C(C)=C/C(=O)N(C)CCN(C)C(=O)Cc1ncc[nH]1 | true | CCC(C)CC(C)C(C)CCC(C)C(C)CC1CCCC1 | c1c[nH]cn1 | 292.383 | 81.6137 | 1.2253 | 3 | 1 |
CC(C)N1CCN(C[C@H]2CNCC(C)(C)O2)C(C)(C)C1 | 2,175,024,526 | KBTVMSLETOUZKI-CQSZACIVSA-N | 283.46 | 1.558 | 0 | 10 | CDAE | null | CC(C)N1CCN(C[C@H]2CNCC(C)(C)O2)C(C)(C)C1 | true | CC(C)C1CCC(CC2CCCC(C)(C)C2)C(C)(C)C1 | C1CN(CC2CNCCO2)CCN1 | 283.46 | 84.1827 | 1.558 | 4 | 1 |
Cn1cc([C@@H]2CNCCCN2C(=O)OC(C)(C)C)nn1 | 1,952,715,898 | CUQOOIBNKMQBMU-NSHDSACASA-N | 281.36 | 1.087 | 0 | 10 | CDAE | null | Cn1cc([C@@H]2CNCCCN2C(=O)OC(C)(C)C)nn1 | true | CC1CCC(C2CCCCCC2C(C)CC(C)(C)C)C1 | c1[nH]nnc1C1CNCCCN1 | 281.36 | 74.1707 | 1.0866 | 6 | 1 |
C[C@H](O)[C@@H]1C[C@@H](NCC(F)(F)F)CN(CC2CC2)C1 | 251,466,954 | DEMBCFRMEFJTSI-MVWJERBFSA-N | 280.334 | 1.62 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1C[C@@H](NCC(F)(F)F)CN(CC2CC2)C1 | true | CC(C)C1CC(CCC(C)(C)C)CC(CC2CC2)C1 | C1CCN(CC2CC2)CC1 | 280.334 | 66.7975 | 1.6196 | 3 | 2 |
CC[C@@H](CC(=O)O)NC(=O)N1C[C@H](OC)C2(CC2)C1 | 2,093,327,709 | QCYKULPDZPRTIS-UWVGGRQHSA-N | 270.329 | 1.06 | 0 | 10 | CDAE | null | CC[C@@H](CC(=O)O)NC(=O)N1C[C@H](OC)C2(CC2)C1 | true | CCC(CC(C)C)CC(C)C1CC(CC)C2(CC2)C1 | C1CC2(CC2)CN1 | 270.329 | 68.9005 | 1.0601 | 3 | 2 |
COc1ccc(Cl)c(CNC(=O)[C@@]2(C)CNCCO2)c1 | 2,284,352,709 | CJMCQHXZSNOFPE-CQSZACIVSA-N | 298.77 | 1.343 | 0 | 10 | CDAE | null | COc1ccc(Cl)c(CNC(=O)[C@@]2(C)CNCCO2)c1 | true | CCC1CCC(C)C(CCC(C)C2(C)CCCCC2)C1 | O=C(NCc1ccccc1)C1CNCCO1 | 298.77 | 77.0774 | 1.3433 | 4 | 2 |
O=C(C(=O)N1CC[C@H](c2cccnc2)C1)c1ccc(O)cc1 | 1,627,367,930 | JONZUVKYNJQBCE-AWEZNQCLSA-N | 296.326 | 1.986 | 0 | 10 | CDAE | null | O=C(C(=O)N1CC[C@H](c2cccnc2)C1)c1ccc(O)cc1 | true | CC1CCC(C(C)C(C)C2CCC(C3CCCCC3)C2)CC1 | O=C(C(=O)N1CCC(c2cccnc2)C1)c1ccccc1 | 296.326 | 80.6123 | 1.986 | 4 | 1 |
CN(Cc1ccncc1F)C[C@@H](N)c1cncs1 | 2,082,851,804 | NZOUUGIPFCQHNC-LLVKDONJSA-N | 266.345 | 1.809 | 0 | 10 | CDAE | null | CN(Cc1ccncc1F)C[C@@H](N)c1cncs1 | true | CC(CC(C)C1CCCC1)CC1CCCCC1C | c1cc(CNCCc2cncs2)ccn1 | 266.345 | 69.5714 | 1.809 | 5 | 1 |
CCOC1([C@@H](OCCN)c2cc(C)nnc2C)CC1 | 2,276,392,273 | XMEHVIUSHTWPFX-ZDUSSCGKSA-N | 265.357 | 1.679 | 0 | 10 | CDAE | null | CCOC1([C@@H](OCCN)c2cc(C)nnc2C)CC1 | true | CCCCC(C1CC(C)CCC1C)C1(CCC)CC1 | c1cc(CC2CC2)cnn1 | 265.357 | 72.8444 | 1.67894 | 5 | 1 |
CN(Cc1nnnn1C(C)(C)C)[C@@H]1CCCCC1=O | 1,885,497,127 | RTEJTBHTKKMFAI-SNVBAGLBSA-N | 265.361 | 1.372 | 0 | 10 | CDAE | null | CN(Cc1nnnn1C(C)(C)C)[C@@H]1CCCCC1=O | true | CC1CCCCC1C(C)CC1CCCC1C(C)(C)C | O=C1CCCCC1NCc1nnn[nH]1 | 265.361 | 71.543 | 1.3716 | 6 | 0 |
COC[C@]1(C(=O)O)CN([C@@H]2C[C@H]3CCC[C@H]2C3)CCO1 | 2,207,412,696 | JQVQBQDKQIUCES-XPCVCDNBSA-N | 283.368 | 1.367 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)O)CN([C@@H]2C[C@H]3CCC[C@H]2C3)CCO1 | true | CCCC1(C(C)C)CCCC(C2CC3CCCC2C3)C1 | C1CC2CC(C1)C(N1CCOCC1)C2 | 283.368 | 73.6208 | 1.3671 | 4 | 1 |
COCCC(=O)N[C@H]1C[C@H](CNCc2cccnc2)C1 | 1,448,477,959 | GZFFVVYHVQBQPP-HDJSIYSDSA-N | 277.368 | 1.103 | 0 | 10 | CDAE | null | COCCC(=O)N[C@H]1C[C@H](CNCc2cccnc2)C1 | true | CCCCC(C)CC1CC(CCCC2CCCCC2)C1 | c1cncc(CNCC2CCC2)c1 | 277.368 | 77.0914 | 1.1025 | 4 | 2 |
Cc1cccc(C)c1C(=O)[C@@H](O)C1(N)CCOCC1 | 2,341,447,438 | SWNZOVGDIQKDAS-CQSZACIVSA-N | 263.337 | 1.355 | 0 | 10 | CDAE | null | Cc1cccc(C)c1C(=O)[C@@H](O)C1(N)CCOCC1 | true | CC1CCCC(C)C1C(C)C(C)C1(C)CCCCC1 | O=C(CC1CCOCC1)c1ccccc1 | 263.337 | 73.2247 | 1.35494 | 4 | 2 |
O=C(C[C@H]1CCNC1)Nc1cccc(-c2ncon2)c1 | 129,017,921 | AGFNLXFNAZRCJS-SNVBAGLBSA-N | 272.308 | 1.675 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCNC1)Nc1cccc(-c2ncon2)c1 | true | CC(CC1CCCC1)CC1CCCC(C2CCCC2)C1 | O=C(CC1CCNC1)Nc1cccc(-c2ncon2)c1 | 272.308 | 73.9574 | 1.6747 | 5 | 2 |
C[C@@H]1C[C@H](NC(=O)N2C[C@H]3C[C@H](C(=O)O)C[C@H]3C2)CS1 | 2,158,862,941 | RMYSFKHCQBAJPY-ZIQFBCGOSA-N | 298.408 | 1.633 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](NC(=O)N2C[C@H]3C[C@H](C(=O)O)C[C@H]3C2)CS1 | true | CC1CCC(CC(C)C2CC3CC(C(C)C)CC3C2)C1 | O=C(NC1CCSC1)N1CC2CCCC2C1 | 298.408 | 77.7695 | 1.6326 | 3 | 2 |
COc1nccc(C)c1[C@H](N)[C@](C)(O)c1cncs1 | 2,344,259,228 | ODDVMNAKEAAWLJ-WCQYABFASA-N | 279.365 | 1.763 | 0 | 10 | CDAE | null | COc1nccc(C)c1[C@H](N)[C@](C)(O)c1cncs1 | true | CCC1CCCC(C)C1C(C)C(C)(C)C1CCCC1 | c1cncc(CCc2cncs2)c1 | 279.365 | 74.1392 | 1.76262 | 6 | 2 |
COc1csc(=N[C@@H]2C[C@@H]3C[C@H](OC)C[C@H]32)[nH]1 | 2,016,125,172 | DGAJKBVPYHUFLI-AXTSPUMRSA-N | 254.355 | 1.799 | 0 | 10 | CDAE | null | COc1csc(=N[C@@H]2C[C@@H]3C[C@H](OC)C[C@H]32)[nH]1 | true | CCC1CCC(CC2CC3CC(CC)CC23)C1 | c1csc(=NC2CC3CCCC32)[nH]1 | 254.355 | 66.2007 | 1.799 | 4 | 1 |
C[C@H](N[C@H](CO)[C@@H](C)O)c1cccc(OC2CC2)c1 | 2,342,613,043 | OCODFVKCGKOXTK-FIXISWKDSA-N | 265.353 | 1.62 | 0 | 10 | CDAE | null | C[C@H](N[C@H](CO)[C@@H](C)O)c1cccc(OC2CC2)c1 | true | CCC(CC(C)C1CCCC(CC2CC2)C1)C(C)C | c1ccc(OC2CC2)cc1 | 265.353 | 74.1973 | 1.6201 | 4 | 3 |
CCCN(CCC)N[C@]1(C(=O)O)CCC[C@H](CN)C1 | 2,346,618,723 | RELLECPBOXCPTK-GXTWGEPZSA-N | 271.405 | 1.585 | 0 | 10 | CDAE | null | CCCN(CCC)N[C@]1(C(=O)O)CCC[C@H](CN)C1 | true | CCCC(CCC)CC1(C(C)C)CCCC(CC)C1 | C1CCCCC1 | 271.405 | 76.6699 | 1.5853 | 4 | 3 |
OC[C@@H](CN=c1ccc(C(F)F)n[nH]1)C(F)(F)F | 2,043,324,392 | FPIGHGCCQSXRAB-RXMQYKEDSA-N | 271.189 | 1.419 | 0 | 10 | CDAE | null | OC[C@@H](CN=c1ccc(C(F)F)n[nH]1)C(F)(F)F | true | CCC(CCC1CCC(C(C)C)CC1)C(C)(C)C | N=c1cccn[nH]1 | 271.189 | 50.6055 | 1.4188 | 3 | 2 |
CN[C@H](c1ccc(C)nc1)C1(O)CC2(CSC2)C1 | 2,328,142,184 | SMDREAZDAOVLAG-GFCCVEGCSA-N | 264.394 | 1.909 | 0 | 10 | CDAE | null | CN[C@H](c1ccc(C)nc1)C1(O)CC2(CSC2)C1 | true | CCC(C1CCC(C)CC1)C1(C)CC2(CCC2)C1 | c1cncc(CC2CC3(CSC3)C2)c1 | 264.394 | 74.7165 | 1.90862 | 4 | 2 |
CCCN[C@@H](c1cn2c(n1)COCC2)[C@@H](CC)CN | 2,107,935,836 | DIMGUGDAMARIKN-SMDDNHRTSA-N | 266.389 | 1.439 | 0 | 10 | CDAE | null | CCCN[C@@H](c1cn2c(n1)COCC2)[C@@H](CC)CN | true | CCCCC(C(CC)CC)C1CC2CCCCC2C1 | c1cn2c(n1)COCC2 | 266.389 | 75.7531 | 1.4389 | 5 | 2 |
COC(=O)CC(C)(C)NC(=O)Cc1cc(C2CC2)no1 | 828,535,416 | AAXPMDONCYMHKU-UHFFFAOYSA-N | 280.324 | 1.552 | 0 | 10 | CDAE | null | COC(=O)CC(C)(C)NC(=O)Cc1cc(C2CC2)no1 | true | CCC(C)CC(C)(C)CC(C)CC1CCC(C2CC2)C1 | c1cc(C2CC2)no1 | 280.324 | 71.0367 | 1.5524 | 5 | 1 |
C[C@@H]1OCC[C@]1(C(=O)O)N1CC[C@H]1C1CC(F)(F)C1 | 2,346,991,876 | IDMFOGBXKCJKTK-FWDPORAESA-N | 275.295 | 1.738 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@]1(C(=O)O)N1CC[C@H]1C1CC(F)(F)C1 | true | CC(C)C1(C2CCC2C2CC(C)(C)C2)CCCC1C | C1CC(C2CCN2C2CCOC2)C1 | 275.295 | 63.1798 | 1.7382 | 3 | 1 |
CCCn1ccnc1C[C@H](NN)[C@H]1C(C)(C)C1(F)F | 2,097,332,704 | KWVGWANBFXNLGR-ONGXEEELSA-N | 272.343 | 1.959 | 0 | 10 | CDAE | null | CCCn1ccnc1C[C@H](NN)[C@H]1C(C)(C)C1(F)F | true | CCCC1CCCC1CC(CC)C1C(C)(C)C1(C)C | c1c[nH]c(CCC2CC2)n1 | 272.343 | 69.5511 | 1.9588 | 4 | 2 |
C[C@H]1C[C@H]1CN(C)C(=O)N1CC(F)(F)C[C@H]1C(=O)O | 713,567,025 | XPNVDVQXFNZDMM-CIUDSAMLSA-N | 276.283 | 1.488 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]1CN(C)C(=O)N1CC(F)(F)C[C@H]1C(=O)O | true | CC(C)C1CC(C)(C)CC1C(C)C(C)CC1CC1C | O=C(NCC1CC1)N1CCCC1 | 276.283 | 62.9908 | 1.4884 | 2 | 1 |
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