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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCOCCO[C@@]1(C(=O)O)CNC2(CCCC2)C1 | 2,155,225,129 | JAGWHOMHNCJXMZ-OAHLLOKOSA-N | 285.384 | 1.949 | 0 | 10 | CDAE | null | CCCCOCCO[C@@]1(C(=O)O)CNC2(CCCC2)C1 | true | CCCCCCCCC1(C(C)C)CCC2(CCCC2)C1 | C1CCC2(C1)CCCN2 | 285.384 | 75.8645 | 1.9492 | 4 | 2 |
C1CCN(CCO[C@H]2CCOC2)C[C@@H](C2CNC2)C1 | 2,088,650,539 | XUPBPGLWEAFJQK-ZFWWWQNUSA-N | 268.401 | 1.113 | 0 | 10 | CDAE | null | C1CCN(CCO[C@H]2CCOC2)C[C@@H](C2CNC2)C1 | true | C1CCC(CCCC2CCCCC(C3CCC3)C2)C1 | C1CCN(CCOC2CCOC2)CC(C2CNC2)C1 | 268.401 | 75.3167 | 1.1134 | 4 | 1 |
CCC1(CC)CN(C(=O)N2[C@@H](C)COC[C@@H]2C(=O)O)C1 | 2,168,270,031 | BFCAPYVTKQFYDV-WDEREUQCSA-N | 284.356 | 1.402 | 0 | 10 | CDAE | null | CCC1(CC)CN(C(=O)N2[C@@H](C(=O)O)COC[C@@H]2C)C1 | false | CCC1(CC)CC(C(C)C2C(C)CCCC2C(C)C)C1 | O=C(N1CCC1)N1CCOCC1 | 284.356 | 73.5278 | 1.4023 | 3 | 1 |
Cc1cn2ccnc([C@H](N)[C@]3(O)CCC[C@@H]4C[C@H]43)c2n1 | 2,232,737,709 | LNLSUEICNPBNHV-ZSEWYUTFSA-N | 272.352 | 1.589 | 0 | 10 | CDAE | null | Cc1cn2ccnc([C@H](N)[C@]3(O)CCC[C@@H]4C[C@H]43)c2n1 | true | CC1CC2CCCC(C(C)C3(C)CCCC4CC43)C2C1 | c1cn2ccnc2c(CC2CCCC3CC23)n1 | 272.352 | 75.0502 | 1.58862 | 5 | 2 |
C[C@@H](NCc1cnc2ccccc2c1)c1nnc(O)n1C | 895,181,656 | UAAYPMQXXTXSBV-SNVBAGLBSA-N | 283.335 | 1.92 | 0 | 10 | CDAE | null | C[C@@H](NCc1cnc2ccccc2c1)c1nnc(O)n1C | true | CC1CCC(C(C)CCC2CCC3CCCCC3C2)C1C | c1ccc2ncc(CNCc3nnc[nH]3)cc2c1 | 283.335 | 79.6655 | 1.9197 | 6 | 2 |
C[C@@H]1CCCC[C@@H]1NC(=O)CN(CCCO)C1CCC1 | 228,062,786 | TXCDMZKOYSUWGJ-HIFRSBDPSA-N | 282.428 | 1.918 | 0 | 10 | CDAE | null | C[C@@H]1CCCC[C@@H]1NC(=O)CN(CCCO)C1CCC1 | true | CCCCC(CC(C)CC1CCCCC1C)C1CCC1 | O=C(CNC1CCC1)NC1CCCCC1 | 282.428 | 80.4775 | 1.9182 | 3 | 2 |
CC(C)(C)[C@@](O)(CN)C(=O)c1cccc2c1OCCC2 | 2,147,340,924 | MEHZDBQORRNTSS-MRXNPFEDSA-N | 277.364 | 1.93 | 0 | 10 | CDAE | null | CC(C)(C)[C@@](O)(CN)C(=O)c1cccc2c1OCCC2 | true | CCC(C)(C(C)C1CCCC2CCCCC21)C(C)(C)C | c1ccc2c(c1)CCCO2 | 277.364 | 78.0477 | 1.9302 | 4 | 2 |
CC(C)(O)C(C)(C)CNC(=O)CCC[C@@H]1CCNC1 | 2,278,681,102 | ZZJGTAAKMXTAJI-GFCCVEGCSA-N | 270.417 | 1.68 | 0 | 10 | CDAE | null | CC(C)(O)C(C)(C)CNC(=O)CCC[C@@H]1CCNC1 | true | CC(CCCC1CCCC1)CCC(C)(C)C(C)(C)C | C1CCNC1 | 270.417 | 77.9162 | 1.6795 | 3 | 3 |
CO[C@H]1C[C@H](CN=c2ccnc(Cl)[nH]2)C[C@H]1OC | 2,054,450,742 | GDXJFFWKJCQYDL-OWUUHHOZSA-N | 271.748 | 1.404 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](CN=c2ccnc(Cl)[nH]2)C[C@H]1OC | true | CCC1CC(CCC2CCCC(C)C2)CC1CC | c1cc(=NCC2CCCC2)[nH]cn1 | 271.748 | 68.3457 | 1.4038 | 4 | 1 |
CCN(CCCNC(=O)C1CCC(O)CC1)CC1CC1 | 1,707,448,121 | POAXIPPIUAOIFU-UHFFFAOYSA-N | 282.428 | 1.776 | 0 | 10 | CDAE | null | CCN(CCCNC(=O)C1CCC(O)CC1)CC1CC1 | true | CCC(CCCCC(C)C1CCC(C)CC1)CC1CC1 | O=C(NCCCNCC1CC1)C1CCCCC1 | 282.428 | 80.4295 | 1.7757 | 3 | 2 |
Cc1cc(=N[C@H]2CCO[C@H](C(C)C)C2)[nH]c(NN)n1 | 2,126,542,548 | JMIOPDXAXXYWFB-QWRGUYRKSA-N | 265.361 | 1.108 | 0 | 10 | CDAE | null | Cc1cc(=N[C@H]2CCO[C@H](C(C)C)C2)[nH]c(NN)n1 | true | CCC1CC(C)CC(CC2CCCC(C(C)C)C2)C1 | c1cc(=NC2CCOCC2)[nH]cn1 | 265.361 | 74.2978 | 1.10802 | 5 | 3 |
CN[C@@H](c1nn(C)nc1Cl)[C@H](O)C(C)(C)C(C)C | 2,220,243,361 | QRNMNDGXPFBZSU-WPRPVWTQSA-N | 274.796 | 1.772 | 0 | 10 | CDAE | null | CN[C@@H](c1nn(C)nc1Cl)[C@H](O)C(C)(C)C(C)C | true | CCC(C1CC(C)CC1C)C(C)C(C)(C)C(C)C | c1cn[nH]n1 | 274.796 | 72.4395 | 1.7721 | 5 | 2 |
Brc1nocc1CNC[C@@H]1[C@H]2CCOC[C@H]21 | 2,212,359,917 | JZDHUXXOZIJNDJ-OPRDCNLKSA-N | 287.157 | 1.809 | 0 | 10 | CDAE | null | Brc1nocc1CNC[C@@H]1[C@H]2CCOC[C@H]21 | true | CC1CCCC1CCCC1C2CCCCC21 | c1nocc1CNCC1C2CCOCC21 | 287.157 | 61.8157 | 1.8092 | 4 | 1 |
COCC(CC[C@H](O)[C@@H]1[C@H]2CCOC[C@H]21)COC | 2,067,346,325 | CILVEJWFCNMULL-RFQIPJPRSA-N | 258.358 | 1.319 | 0 | 10 | CDAE | null | COCC(CC[C@H](O)[C@H]1[C@@H]2COCC[C@@H]21)COC | false | CCCC(CCC)CCC(C)C1C2CCCCC21 | C1CC2CC2CO1 | 258.358 | 68.3888 | 1.319 | 4 | 1 |
CCC[C@H](COC)[C@@H](C[C@H]1CCS(=O)(=O)C1)NC | 2,073,169,941 | NVNWSBMDLVPEAJ-JHJVBQTASA-N | 277.43 | 1.462 | 0 | 10 | CDAE | null | CCC[C@H](COC)[C@@H](C[C@H]1CCS(=O)(=O)C1)NC | true | CCCC(CCC)C(CC)CC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 277.43 | 74.4995 | 1.4619 | 4 | 1 |
O=C(NCc1cccc2cccnc12)[C@H]1C=CCN1 | 2,120,512,874 | MQRHRHNGYQQQCB-CYBMUJFWSA-N | 253.305 | 1.379 | 0 | 10 | CDAE | null | O=C(NCc1cccc2cccnc12)[C@H]1C=CCN1 | true | CC(CCC1CCCC2CCCCC21)C1CCCC1 | O=C(NCc1cccc2cccnc12)C1C=CCN1 | 253.305 | 74.5204 | 1.379 | 3 | 2 |
C[C@H](C(=O)N1[C@H]2CSC[C@H]1CC(=O)C2)[C@H]1CCCO1 | 2,278,841,765 | RVHWCSRLHMEGNM-SBFPOUOMSA-N | 283.393 | 1.477 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1[C@H]2CSC[C@H]1CC(=O)C2)[C@H]1CCCO1 | true | CC1CC2CCCC(C1)C2C(C)C(C)C1CCCC1 | O=C1CC2CSCC(C1)N2C(=O)CC1CCCO1 | 283.393 | 74.126 | 1.477 | 4 | 0 |
CC(C)[C@H]1C[C@H](N)CN1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 2,308,186,655 | YBJSQZFGVPDIIJ-CLPYTZEMSA-N | 252.358 | 1.138 | 0 | 10 | CDAE | null | CC(C)[C@H]1C[C@H](N)CN1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | true | CC1CC(C(C)C)C(C(C)C2CC3CCC2C3)C1 | O=C(C1CC2CCC1O2)N1CCCC1 | 252.358 | 68.9334 | 1.1381 | 3 | 1 |
CCN(CC)[C@H]1CCN([C@@H](CN)C(C)(C)COC)C1 | 700,627,834 | GSMJZNZUUHYWNK-KBPBESRZSA-N | 271.449 | 1.402 | 0 | 10 | CDAE | null | CCN(CC)[C@H]1CCN([C@@H](CN)C(C)(C)COC)C1 | true | CCCC(C)(C)C(CC)C1CCC(C(CC)CC)C1 | C1CCNC1 | 271.449 | 81.3984 | 1.4024 | 4 | 1 |
O=C(c1cccc(F)n1)N1CC[C@H](CO)C(F)(F)C1 | 1,965,215,688 | JXGNCQYQEXYHMC-MRVPVSSYSA-N | 274.242 | 1.31 | 0 | 10 | CDAE | null | O=C(c1cccc(F)n1)N1CC[C@H](CO)C(F)(F)C1 | true | CCC1CCC(C(C)C2CCCC(C)C2)CC1(C)C | O=C(c1ccccn1)N1CCCCC1 | 274.242 | 60.2383 | 1.3104 | 3 | 1 |
C=C=CC[C@H](O)c1nc(Br)nn1CCOC | 1,905,466,305 | MNFKJJGUHWZAJP-QMMMGPOBSA-N | 288.145 | 1.452 | 0 | 10 | CDAE | null | C=C=CC[C@H](O)c1nc(Br)nn1CCOC | true | CCCCC(C)C1CC(C)CC1CCCC | c1nc[nH]n1 | 288.145 | 62.8848 | 1.4516 | 5 | 1 |
CCN1CCN(C[C@H](N)c2cc(F)ccc2F)[C@H](C)C1 | 2,161,509,553 | QEWZEEVXOWPCEM-ABAIWWIYSA-N | 283.366 | 1.991 | 0 | 10 | CDAE | null | CCN1CCN(C[C@H](N)c2cc(F)ccc2F)[C@H](C)C1 | true | CCC1CCC(CC(C)C2CC(C)CCC2C)C(C)C1 | c1ccc(CCN2CCNCC2)cc1 | 283.366 | 76.4354 | 1.9906 | 3 | 1 |
CC[C@H](C)[C@@H]1N[C@H](CC(C)C)N([C@@H]2[C@@H]3CCO[C@H]32)C1=O | 2,176,487,946 | BDGOALLVKAXCRJ-GXYBRJDSSA-N | 280.412 | 1.992 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H]1N[C@H](CC(C)C)N([C@@H]2[C@@H]3CCO[C@H]32)C1=O | true | CCC(C)C1CC(CC(C)C)C(C2C3CCCC32)C1C | O=C1CNCN1C1C2CCOC21 | 280.412 | 78.1027 | 1.9924 | 3 | 1 |
COc1ccc([C@@H](C)N[C@@H]2CC(=O)N(C)C2=O)cc1OC | 103,630,490 | VNCAKYXYMGGURM-MWLCHTKSSA-N | 292.335 | 1.112 | 0 | 10 | CDAE | null | COc1ccc([C@@H](C)N[C@@H]2CC(=O)N(C)C2=O)cc1OC | true | CCC1CCC(C(C)CC2CC(C)C(C)C2C)CC1CC | O=C1CC(NCc2ccccc2)C(=O)N1 | 292.335 | 77.2787 | 1.1117 | 5 | 1 |
CNC[C@]1(OCc2ncoc2C(F)F)CCOC1 | 2,066,014,328 | IYWUKFYBFPCLDL-LLVKDONJSA-N | 262.256 | 1.507 | 0 | 10 | CDAE | null | CNC[C@]1(OCc2ncoc2C(F)F)CCOC1 | true | CCCC1(CCC2CCCC2C(C)C)CCCC1 | c1nc(COC2CCOC2)co1 | 262.256 | 58.3427 | 1.5073 | 5 | 1 |
N[C@H](C(=O)NCC1(O)CCCCCC1)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,172,182,797 | FKOHLVXWUOJUHC-DGAVXFQQSA-N | 280.412 | 1.561 | 0 | 10 | CDAE | null | N[C@H](C(=O)NCC1(O)CCCCCC1)[C@H]1C[C@H]2C[C@H]2C1 | false | CC(CCC1(C)CCCCCC1)C(C)C1CC2CC2C1 | O=C(CC1CC2CC2C1)NCC1CCCCCC1 | 280.412 | 77.9579 | 1.5613 | 3 | 3 |
CO[C@@H](CCNC(=O)N[C@H](CCO)C1CC1)C(F)(F)F | 786,852,242 | XYQABBLAHJRORU-ZJUUUORDSA-N | 298.305 | 1.414 | 0 | 10 | CDAE | null | CO[C@@H](CCNC(=O)N[C@H](CCO)C1CC1)C(F)(F)F | true | CCCC(CC(C)CCCC(CC)C(C)(C)C)C1CC1 | C1CC1 | 298.305 | 66.2182 | 1.414 | 3 | 3 |
COc1ccnc(N2CC[C@@H](C)[C@@](C)(O)C2)c1C | 2,072,079,153 | DAXMUWWABNNARQ-YGRLFVJLSA-N | 250.342 | 1.996 | 0 | 10 | CDAE | null | COc1ccnc(N2CC[C@@H](C)[C@@](C)(O)C2)c1C | true | CCC1CCCC(C2CCC(C)C(C)(C)C2)C1C | c1ccc(N2CCCCC2)nc1 | 250.342 | 72.1438 | 1.99582 | 4 | 1 |
Nc1ccccc1-c1cnn(C[C@H]2C[C@@H](CO)CO2)c1 | 2,155,611,381 | XRNBSRVBRUICDL-WCQYABFASA-N | 273.336 | 1.53 | 0 | 10 | CDAE | null | Nc1ccccc1-c1cnn(C[C@H]2C[C@@H](CO)CO2)c1 | true | CCC1CCC(CC2CCC(C3CCCCC3C)C2)C1 | c1ccc(-c2cnn(CC3CCCO3)c2)cc1 | 273.336 | 77.0082 | 1.5297 | 5 | 2 |
CCC(F)(F)CCNC(=O)NC(C)(C)CC(=O)O | 697,640,612 | LBSKXBICXFIGCU-UHFFFAOYSA-N | 266.288 | 1.974 | 0 | 10 | CDAE | null | CCC(F)(F)CCNC(=O)NC(C)(C)CC(=O)O | true | CCC(C)(C)CCCC(C)CC(C)(C)CC(C)C | 266.288 | 62.7212 | 1.9743 | 2 | 3 | |
O=C(c1ccc(Br)cc1F)[C@H](O)[C@@H]1CCN1 | 1,989,544,908 | WYDPYSSKVANXPB-GXSJLCMTSA-N | 288.116 | 1.494 | 0 | 10 | CDAE | null | O=C(c1ccc(Br)cc1F)[C@H](O)[C@@H]1CCN1 | true | CC1CCC(C(C)C(C)C2CCC2)C(C)C1 | O=C(CC1CCN1)c1ccccc1 | 288.116 | 60.845 | 1.4937 | 3 | 2 |
NCc1cncc(Cn2cc3c(cc2=O)CCC3)c1 | 2,342,617,545 | CZEKQLQKYAFSPE-UHFFFAOYSA-N | 255.321 | 1.239 | 0 | 10 | CDAE | null | NCc1cncc(Cn2cc3c(cc2=O)CCC3)c1 | true | CCC1CCCC(CC2CC3CCCC3CC2C)C1 | O=c1cc2c(cn1Cc1cccnc1)CCC2 | 255.321 | 73.9574 | 1.239 | 4 | 1 |
C[C@@H]1[C@@H](O)CCN1c1cccc(Br)n1 | 1,914,303,192 | NDGFIYCYZXOOCV-SFYZADRCSA-N | 257.131 | 1.804 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](O)CCN1c1cccc(Br)n1 | true | CC1CCCC(C2CCC(C)C2C)C1 | c1ccc(N2CCCC2)nc1 | 257.131 | 59.3688 | 1.8036 | 3 | 1 |
N[C@H](c1cn[nH]n1)c1sccc1Br | 87,600,255 | WWJTXVFADANQIM-ZCFIWIBFSA-N | 259.132 | 1.677 | 0 | 10 | CDAE | null | N[C@H](c1cn[nH]n1)c1sccc1Br | true | CC1CCCC1C(C)C1CCCC1 | c1csc(Cc2cn[nH]n2)c1 | 259.132 | 54.4321 | 1.6768 | 4 | 2 |
CN[C@H](c1nccn2cc(C)nc12)[C@@H](O)c1cncs1 | 2,232,748,465 | LSHQMCAMYJRLOZ-PWSUYJOCSA-N | 289.364 | 1.488 | 0 | 10 | CDAE | null | CN[C@H](c1nccn2cc(C)nc12)[C@@H](O)c1cncs1 | true | CCC(C(C)C1CCCC1)C1CCCC2CC(C)CC21 | c1cn2ccnc2c(CCc2cncs2)n1 | 289.364 | 76.5985 | 1.48832 | 7 | 2 |
C[C@H](CN)[C@H](F)CNCc1nc(CN(C)C)cs1 | 2,043,577,623 | IOCJVNAZHMKHPJ-MWLCHTKSSA-N | 274.409 | 1.227 | 0 | 10 | CDAE | null | C[C@H](CN)[C@H](F)CNCc1nc(CN(C)C)cs1 | true | CCC(C)C(C)CCCC1CCC(CC(C)C)C1 | c1cscn1 | 274.409 | 74.3261 | 1.2272 | 5 | 2 |
C/C=C(\C)C(=O)NC[C@H](C)CNC(=O)[C@@H](CC)SC | 1,297,734,253 | UKOQNCPOHZNVST-PLOHQCJQSA-N | 286.441 | 1.963 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)NC[C@H](C)CNC(=O)[C@@H](CC)SC | true | CCC(CC)C(C)CCC(C)CCC(C)C(C)CC | 286.441 | 82.2084 | 1.9627 | 3 | 2 | |
COCCN[C@@H](C)CNC(=O)c1cc(F)cc2ccoc12 | 1,491,507,431 | UEUKKIJRIFDPSU-JTQLQIEISA-N | 294.326 | 1.926 | 0 | 10 | CDAE | null | COCCN[C@@H](C)CNC(=O)c1cc(F)cc2ccoc12 | true | CCCCCC(C)CCC(C)C1CC(C)CC2CCCC21 | c1ccc2occc2c1 | 294.326 | 77.8459 | 1.9262 | 4 | 2 |
CO[C@H]1CN(C(=O)c2csc(CN)n2)CC[C@@H]1C | 230,243,338 | XSAQLJZRGLOKRD-WPRPVWTQSA-N | 269.37 | 1.099 | 0 | 10 | CDAE | null | CO[C@H]1CN(C(=O)c2csc(CN)n2)CC[C@@H]1C | true | CCC1CCC(C(C)C2CCC(C)C(CC)C2)C1 | O=C(c1cscn1)N1CCCCC1 | 269.37 | 70.4869 | 1.0988 | 5 | 1 |
CO[C@@H]1CC[C@@H](C)N(c2cc(Cl)nc3ncnn23)C1 | 687,212,377 | MCJKEEUPKAJBHE-RKDXNWHRSA-N | 281.747 | 1.781 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H](C)N(c2cc(Cl)nc3ncnn23)C1 | true | CCC1CCC(C)C(C2CC(C)CC3CCCC32)C1 | c1cc(N2CCCCC2)n2ncnc2n1 | 281.747 | 72.631 | 1.7814 | 6 | 0 |
C[S@](=O)CC1(C)CN(C[C@@H]2CC3(CC[C@@H]2N)CC3)C1 | 2,129,780,404 | VRSJIRBJGOGHSS-JMERFSKESA-N | 284.469 | 1.594 | 0 | 10 | CDAE | null | C[S@](=O)CC1(C)CN(C[C@@H]2CC3(CC[C@@H]2N)CC3)C1 | true | CC(C)CC1(C)CC(CC2CC3(CCC2C)CC3)C1 | C1CN(CC2CCCC3(CC3)C2)C1 | 284.469 | 80.4638 | 1.5944 | 3 | 1 |
CCOC(C)(C)CNC(=O)c1noc([C@@H]2CCCN2)n1 | 226,408,881 | CUDKECAYRVMCBN-VIFPVBQESA-N | 282.344 | 1.039 | 0 | 10 | CDAE | null | CCOC(C)(C)CNC(=O)c1noc([C@@H]2CCCN2)n1 | true | CCCC(C)(C)CCC(C)C1CCC(C2CCCC2)C1 | c1noc(C2CCCN2)n1 | 282.344 | 72.3139 | 1.039 | 6 | 2 |
C[C@H]1CC(C(=O)OCCCS(C)(=O)=O)C[C@H](C)O1 | 94,153,932 | ZDARHKUKVIYPCI-UWVGGRQHSA-N | 278.37 | 1.168 | 0 | 10 | CDAE | null | C[C@H]1CC(C(=O)OCCCS(C)(=O)=O)C[C@H](C)O1 | true | CC1CC(C)CC(C(C)CCCCC(C)(C)C)C1 | C1CCOCC1 | 278.37 | 68.0198 | 1.1679 | 5 | 0 |
N=c1ncc(C(=O)Nc2cnn(Cc3ccccc3)c2)c[nH]1 | 390,179,030 | TYFQIEKJJAFOBJ-UHFFFAOYSA-N | 294.318 | 1.386 | 0 | 10 | CDAE | null | N=c1ncc(C(=O)Nc2cnn(Cc3ccccc3)c2)c[nH]1 | true | CC1CCC(C(C)CC2CCC(CC3CCCCC3)C2)CC1 | N=c1ncc(C(=O)Nc2cnn(Cc3ccccc3)c2)c[nH]1 | 294.318 | 80.1666 | 1.38627 | 5 | 3 |
CCN(C)C(=O)OCCNC1CCN(CC(C)C)CC1 | 2,179,212,548 | QKNAIBPEMLLVHR-UHFFFAOYSA-N | 285.432 | 1.785 | 0 | 10 | CDAE | null | CCN(C)C(=O)OCCNC1CCN(CC(C)C)CC1 | true | CCC(C)C(C)CCCCC1CCC(CC(C)C)CC1 | C1CCNCC1 | 285.432 | 81.9547 | 1.7847 | 4 | 1 |
Cc1cccc(OCCC(=O)N2CC[C@@H]3C[C@]3(O)C2)c1 | 2,171,011,018 | RDDIMCSSBMBBFF-CJNGLKHVSA-N | 275.348 | 1.747 | 0 | 10 | CDAE | null | Cc1cccc(OCCC(=O)N2CC[C@@H]3C[C@]3(O)C2)c1 | true | CC1CCCC(CCCC(C)C2CCC3CC3(C)C2)C1 | O=C(CCOc1ccccc1)N1CCC2CC2C1 | 275.348 | 75.5448 | 1.74722 | 3 | 1 |
CN(C(=O)[C@@H]1CCC12CCC2)[C@H]1CCC(=O)NC1 | 1,970,972,505 | YNEQRAHAGLHFFX-QWRGUYRKSA-N | 250.342 | 1.304 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CCC12CCC2)[C@H]1CCC(=O)NC1 | true | CC1CCC(C(C)C(C)C2CCC23CCC3)CC1 | O=C1CCC(NC(=O)C2CCC23CCC3)CN1 | 250.342 | 67.8097 | 1.3037 | 2 | 1 |
Cc1nn(CCC(=O)O)c(C)c1NC(=O)C(C)C | 630,333,968 | QJXQQTZYWIANAN-UHFFFAOYSA-N | 253.302 | 1.569 | 0 | 10 | CDAE | null | Cc1nn(CCC(=O)O)c(C)c1NC(=O)C(C)C | true | CC(C)CCC1CC(C)C(CC(C)C(C)C)C1C | c1cn[nH]c1 | 253.302 | 67.4215 | 1.56914 | 4 | 2 |
CCN(CC)C(=O)[C@@H](C)N(CC(=O)OC)C(C)C | 50,063,580 | BZWCDCUDBPDSNR-LLVKDONJSA-N | 258.362 | 1.127 | 0 | 10 | CDAE | null | CCN(CC)C(=O)[C@@H](C)N(CC(=O)OC)C(C)C | true | CCC(C)CC(C(C)C)C(C)C(C)C(CC)CC | 258.362 | 71.248 | 1.1267 | 4 | 0 | |
CN1CCC[C@@H]1[C@@H]1CCCN1Cc1c[nH]c(=N)o1 | 2,052,672,407 | DYNOCHSNQVJVRG-NEPJUHHUSA-N | 250.346 | 1.146 | 0 | 10 | CDAE | null | CN1CCC[C@@H]1[C@@H]1CCCN1Cc1c[nH]c(=N)o1 | true | CC1CCC(CC2CCCC2C2CCCC2C)C1 | N=c1[nH]cc(CN2CCCC2C2CCCN2)o1 | 250.346 | 67.9974 | 1.14577 | 4 | 2 |
COc1ccc([C@@H](O)[C@@H]2COC(C)(C)C2)c(OC)n1 | 2,138,418,290 | JFJYZRZLUWWJSE-CABZTGNLSA-N | 267.325 | 1.947 | 0 | 10 | CDAE | null | COc1ccc([C@@H](O)[C@@H]2COC(C)(C)C2)c(OC)n1 | true | CCC1CCC(C(C)C2CCC(C)(C)C2)C(CC)C1 | c1cncc(CC2CCOC2)c1 | 267.325 | 70.4388 | 1.9473 | 5 | 1 |
Cc1cc(CCN)cnc1-n1cnc(C(C)(C)C)n1 | 311,816,727 | BZEFVXDEGVOGGU-UHFFFAOYSA-N | 259.357 | 1.769 | 0 | 10 | CDAE | null | Cc1cc(CCN)cnc1-n1cnc(C(C)(C)C)n1 | true | CCCC1CCC(C2CCC(C(C)(C)C)C2)C(C)C1 | c1ccc(-n2cncn2)nc1 | 259.357 | 75.3494 | 1.76942 | 5 | 1 |
CC[C@@H]1CC[C@H](N)[C@H](CN2CCCN(CCO)CC2)C1 | 300,312,796 | GDFHDTTUQISNAX-PMPSAXMXSA-N | 283.46 | 1.14 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@H](N)[C@H](CN2CCCN(CCO)CC2)C1 | true | CCCC1CCCC(CC2CC(CC)CCC2C)CC1 | C1CCC(CN2CCCNCC2)CC1 | 283.46 | 83.6802 | 1.14 | 4 | 2 |
CN(Cc1cc(CNC2CC2)co1)c1cnn(C)c1 | 2,114,339,478 | XOEHUEHLSNESCD-UHFFFAOYSA-N | 260.341 | 1.902 | 0 | 10 | CDAE | null | CN(Cc1cc(CNC2CC2)co1)c1cnn(C)c1 | true | CC1CCC(C(C)CC2CCC(CCC3CC3)C2)C1 | c1oc(CNc2cn[nH]c2)cc1CNC1CC1 | 260.341 | 73.8847 | 1.9015 | 5 | 1 |
O=C1CCCN(C(=O)NC[C@@]23CCCC[C@@H]2C3)C1 | 2,257,745,008 | ZXEGETQBPLOZGO-RISCZKNCSA-N | 250.342 | 1.941 | 0 | 10 | CDAE | null | O=C1CCCN(C(=O)NC[C@@]23CCCC[C@@H]2C3)C1 | true | CC1CCCC(C(C)CCC23CCCCC2C3)C1 | O=C1CCCN(C(=O)NCC23CCCCC2C3)C1 | 250.342 | 68.2207 | 1.9412 | 2 | 1 |
C[C@H](N[C@@H]1CC[C@H](C(N)=O)C1)[C@@H]1CCCSC1 | 1,942,362,384 | MWLZRGWVFFGJIO-NNYUYHANSA-N | 256.415 | 1.762 | 0 | 10 | CDAE | null | C[C@H](N[C@@H]1CC[C@H](C(N)=O)C1)[C@@H]1CCCSC1 | true | CC(C)C1CCC(CC(C)C2CCCCC2)C1 | C1CSCC(CNC2CCCC2)C1 | 256.415 | 72.9701 | 1.7617 | 3 | 2 |
CO[C@@H]1CCC[C@@H](N(C)c2nc(=N)[nH]cc2Cl)C1 | 2,067,091,903 | JGVCWAUFVSADBR-RKDXNWHRSA-N | 270.764 | 1.936 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H](N(C)c2nc(=N)[nH]cc2Cl)C1 | true | CCC1CCCC(C(C)C2CC(C)CCC2C)C1 | N=c1nc(NC2CCCCC2)cc[nH]1 | 270.764 | 70.9084 | 1.93637 | 4 | 2 |
COCCC1(CN(C)[C@@H]2C[C@@H](F)CC[C@H]2O)CC1 | 2,259,182,126 | HFEVAKZTNGJRJA-YNEHKIRRSA-N | 259.365 | 1.986 | 0 | 10 | CDAE | null | COCCC1(CN(C)[C@@H]2C[C@@H](F)CC[C@H]2O)CC1 | true | CCCCC1(CC(C)C2CC(C)CCC2C)CC1 | C1CCC(NCC2CC2)CC1 | 259.365 | 69.3318 | 1.9864 | 3 | 1 |
CC(C)OCCCN[C@]1(C(=O)O)CS[C@H](C)C1 | 2,304,800,052 | DHVPTCXANFRIKF-PWSUYJOCSA-N | 261.387 | 1.74 | 0 | 10 | CDAE | null | CC(C)OCCCN[C@]1(C(=O)O)CS[C@H](C)C1 | true | CC(C)CCCCCC1(C(C)C)CCC(C)C1 | C1CCSC1 | 261.387 | 70.6115 | 1.7399 | 4 | 2 |
O=C(COc1ncccn1)N1CCc2ccccc2C1=O | 1,849,844,533 | GNVHZVPTGGTDJF-UHFFFAOYSA-N | 283.287 | 1.081 | 0 | 10 | CDAE | null | O=C(COc1ncccn1)N1CCc2ccccc2C1=O | true | CC(CCC1CCCCC1)C1CCC2CCCCC2C1C | O=C(COc1ncccn1)N1CCc2ccccc2C1=O | 283.287 | 73.7165 | 1.0805 | 5 | 0 |
NCc1cc(C(=O)N2CC(n3cccn3)C2)cs1 | 2,032,705,922 | PPZCIKCNRSGRMI-UHFFFAOYSA-N | 262.338 | 1.1 | 0 | 10 | CDAE | null | NCc1cc(C(=O)N2CC(n3cccn3)C2)cs1 | true | CCC1CCC(C(C)C2CC(C3CCCC3)C2)C1 | O=C(c1ccsc1)N1CC(n2cccn2)C1 | 262.338 | 69.3779 | 1.1004 | 5 | 1 |
O=C(NC[C@@]1(O)CCSC1)c1coc(C(F)F)c1 | 625,975,372 | FRNVFRFLIYCRCV-NSHDSACASA-N | 277.292 | 1.815 | 0 | 10 | CDAE | null | O=C(NC[C@@]1(O)CCSC1)c1coc(C(F)F)c1 | true | CC(C)C1CCC(C(C)CCC2(C)CCCC2)C1 | O=C(NCC1CCSC1)c1ccoc1 | 277.292 | 62.89 | 1.815 | 4 | 2 |
CO[C@@H](CN[C@H]1C[C@H](CS(C)(=O)=O)C1)c1ccccc1 | 2,171,151,886 | VQAKCEQAMZTWDE-QEJZJMRPSA-N | 297.42 | 1.787 | 0 | 10 | CDAE | null | CO[C@@H](CN[C@H]1C[C@H](CS(C)(=O)=O)C1)c1ccccc1 | true | CCC(CCC1CC(CC(C)(C)C)C1)C1CCCCC1 | c1ccc(CCNC2CCC2)cc1 | 297.42 | 80.4175 | 1.7869 | 4 | 1 |
CC(=O)CCN1CCN(C2=NCC(C)(C)S2)CC1 | 754,657,189 | HBWQMORIKUFNID-UHFFFAOYSA-N | 269.414 | 1.465 | 0 | 10 | CDAE | null | CC(=O)CCN1CCN(C2=NCC(C)(C)S2)CC1 | true | CC(C)CCC1CCC(C2CCC(C)(C)C2)CC1 | C1CSC(N2CCNCC2)=N1 | 269.414 | 77.283 | 1.4645 | 5 | 0 |
C[C@@H](F)CS(=O)(=O)NC[C@@H](CC1CCCC1)C(=O)O | 2,121,044,714 | TYFWOAIKBISSFL-MWLCHTKSSA-N | 295.376 | 1.545 | 0 | 10 | CDAE | null | C[C@@H](F)CS(=O)(=O)NC[C@@H](CC1CCCC1)C(=O)O | true | CC(C)CC(C)(C)CCC(CC1CCCC1)C(C)C | C1CCCC1 | 295.376 | 70.0603 | 1.5449 | 3 | 2 |
C[C@](O)(CNC(=O)c1cn2cccnc2n1)c1ccccc1 | 304,099,376 | GPORDKYCUVIQBZ-INIZCTEOSA-N | 296.33 | 1.367 | 0 | 10 | CDAE | null | C[C@](O)(CNC(=O)c1cn2cccnc2n1)c1ccccc1 | true | CC(CCC(C)(C)C1CCCCC1)C1CC2CCCCC2C1 | O=C(NCCc1ccccc1)c1cn2cccnc2n1 | 296.33 | 81.333 | 1.3668 | 5 | 2 |
Cc1nnc2cccc(N3CC[C@@H]4[C@@H](C(=O)O)C[C@H]43)n12 | 2,286,322,748 | BRILIFNIEZXPMU-OUAUKWLOSA-N | 272.308 | 1.337 | 0 | 10 | CDAE | null | Cc1nnc2cccc(N3CC[C@@H]4[C@@H](C(=O)O)C[C@H]43)n12 | true | CC(C)C1CC2C1CCC2C1CCCC2CCC(C)C21 | c1cc(N2CCC3CCC32)n2cnnc2c1 | 272.308 | 72.7078 | 1.33712 | 5 | 1 |
Cc1noc(C2CCN(C(=O)C[C@H](O)C3CC3)CC2)n1 | 2,064,176,555 | HOBDVVGSTCVJSZ-LBPRGKRZSA-N | 279.34 | 1.245 | 0 | 10 | CDAE | null | Cc1noc(C2CCN(C(=O)C[C@H](O)C3CC3)CC2)n1 | true | CC1CCC(C2CCC(C(C)CC(C)C3CC3)CC2)C1 | O=C(CCC1CC1)N1CCC(c2ncno2)CC1 | 279.34 | 70.9378 | 1.24502 | 5 | 1 |
C[C@@]1(CO)C[C@H](O)CN1c1c(F)cc(F)cc1F | 2,220,493,370 | PVLUIMZBGLFOFY-UFBFGSQYSA-N | 261.243 | 1.426 | 0 | 10 | CDAE | null | C[C@@]1(CO)C[C@H](O)CN1c1c(F)cc(F)cc1F | true | CCC1(C)CC(C)CC1C1C(C)CC(C)CC1C | c1ccc(N2CCCC2)cc1 | 261.243 | 59.7766 | 1.4259 | 3 | 2 |
COCc1noc(CN(C)CCCn2cccc2)n1 | 2,115,168,538 | FNUDVCKLDHSLSD-UHFFFAOYSA-N | 264.329 | 1.54 | 0 | 10 | CDAE | null | COCc1noc(CN(C)CCCn2cccc2)n1 | true | CCCC1CCC(CC(C)CCCC2CCCC2)C1 | c1ccn(CCCNCc2ncno2)c1 | 264.329 | 70.394 | 1.5396 | 6 | 0 |
CN(C(=O)C1(F)CNC1)[C@@H]1CC[C@@H]1OCc1ccccc1 | 1,885,125,015 | JHFKFQKHUAGQGC-KGLIPLIRSA-N | 292.354 | 1.504 | 0 | 10 | CDAE | null | CN(C(=O)C1(F)CNC1)[C@@H]1CC[C@@H]1OCc1ccccc1 | true | CC(C1CCC1CCC1CCCCC1)C(C)C1(C)CCC1 | O=C(NC1CCC1OCc1ccccc1)C1CNC1 | 292.354 | 77.5197 | 1.5041 | 3 | 1 |
CCc1c([C@@H](N)c2ccc(Cl)cn2)nnn1C | 2,217,341,239 | WWNWKFMLHGETKE-JTQLQIEISA-N | 251.721 | 1.474 | 0 | 10 | CDAE | null | CCc1c([C@@H](N)c2ccc(Cl)cn2)nnn1C | true | CCC1C(C)CCC1C(C)C1CCC(C)CC1 | c1ccc(Cc2c[nH]nn2)nc1 | 251.721 | 65.6584 | 1.474 | 5 | 1 |
CC1(C)CC=CCN1C(=O)NCCSCC(=O)O | 2,032,661,699 | ZGSYVFUJTNEIPF-UHFFFAOYSA-N | 272.37 | 1.554 | 0 | 10 | CDAE | null | CC1(C)CC=CCN1C(=O)NCCSCC(=O)O | true | CC(C)CCCCCC(C)C1CCCCC1(C)C | C1=CCNCC1 | 272.37 | 72.9015 | 1.5543 | 3 | 2 |
CSCCCC(=O)NC[C@H]1CNC[C@H]1C(F)(F)F | 2,044,839,703 | IOIFDNKXJYTGDQ-RKDXNWHRSA-N | 284.347 | 1.644 | 0 | 10 | CDAE | null | CSCCCC(=O)NC[C@H]1CNC[C@H]1C(F)(F)F | true | CCCCCC(C)CCC1CCCC1C(C)(C)C | C1CCNC1 | 284.347 | 66.5304 | 1.6437 | 3 | 2 |
NC[C@@H]1CCC[C@H]1CNC(=O)[C@H]1C[C@H]2COC[C@H](C2)C1 | 2,206,836,342 | CSGXQAHEJFVGEO-AICCOOGYSA-N | 280.412 | 1.54 | 0 | 10 | CDAE | null | NC[C@@H]1CCC[C@H]1CNC(=O)[C@@H]1C[C@@H]2COC[C@@H](C2)C1 | false | CCC1CCCC1CCC(C)C1CC2CCCC(C2)C1 | O=C(NCC1CCCC1)C1CC2COCC(C2)C1 | 280.412 | 78.0351 | 1.5403 | 3 | 2 |
C/C=C/CCC[C@@](C)(OCCCN)C1CS(=O)(=O)C1 | 2,277,397,232 | BHJKBXWPYYHYDC-RDFMZFSFSA-N | 289.441 | 1.902 | 0 | 10 | CDAE | null | C/C=C/CCC[C@@](C)(OCCCN)C1CS(=O)(=O)C1 | true | CCCCCC(C)(CCCCCC)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 289.441 | 78.8372 | 1.9015 | 4 | 1 |
Cn1cc([S@](=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(=O)O)n1 | 2,334,637,627 | SSKPHAAFHDPFQG-HCKOUTBRSA-N | 282.365 | 1.662 | 0 | 10 | CDAE | null | Cn1cc([S@](=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(=O)O)n1 | true | CC1CC(C(C)C)C(C(C)CC2CC3CCC2C3)C1 | O=S(CC1CC2CCC1C2)c1cn[nH]c1 | 282.365 | 70.3807 | 1.6621 | 4 | 1 |
Cc1cc(F)ccc1C(=O)N1CC[C@@H](C)[C@H]1CN | 227,089,284 | VXRDDEGJIITWNO-NOZJJQNGSA-N | 250.317 | 1.943 | 0 | 10 | CDAE | null | Cc1cc(F)ccc1C(=O)N1CC[C@@H](C)[C@H]1CN | true | CCC1C(C)CCC1C(C)C1CCC(C)CC1C | O=C(c1ccccc1)N1CCCC1 | 250.317 | 68.7969 | 1.94342 | 2 | 1 |
C[C@@](C(=O)O)(C1CCNCC1)N1CCC2(CC2)C1 | 2,322,750,974 | PLOCCNJULCEZAM-ZDUSSCGKSA-N | 252.358 | 1.315 | 0 | 10 | CDAE | null | C[C@@](C(=O)O)(C1CCNCC1)N1CCC2(CC2)C1 | true | CC(C)C(C)(C1CCCCC1)C1CCC2(CC2)C1 | C1CC(CN2CCC3(CC3)C2)CCN1 | 252.358 | 69.4915 | 1.3152 | 3 | 2 |
CCCn1c(C)nnc1SC[C@H]1CCc2ncnn21 | 631,015,547 | USRIIVZHOQVBGG-SNVBAGLBSA-N | 278.385 | 1.868 | 0 | 10 | CDAE | null | CCCn1c(C)nnc1SC[C@H]1CCc2ncnn21 | true | CCCC1C(C)CCC1CCC1CCC2CCCC21 | c1nc2n(n1)C(CSc1nnc[nH]1)CC2 | 278.385 | 73.154 | 1.86762 | 7 | 0 |
CC(C)Cc1c[nH]c(C(=O)N(C)[C@@H](C)CNCCO)c1 | 1,271,170,221 | IXKYHRVTGDVFER-LBPRGKRZSA-N | 281.4 | 1.256 | 0 | 10 | CDAE | null | CC(C)Cc1c[nH]c(C(=O)N(C)[C@@H](C)CNCCO)c1 | true | CCCCCC(C)C(C)C(C)C1CCC(CC(C)C)C1 | c1cc[nH]c1 | 281.4 | 80.8457 | 1.2556 | 3 | 3 |
CC(C)CCN(C1CC1)[C@H](C)[C@H](NC(C)C)C(N)=O | 698,547,724 | ZYUFBRDGLUYSRB-OCCSQVGLSA-N | 269.433 | 1.737 | 0 | 10 | CDAE | null | CC(C)CCN(C1CC1)[C@H](C)[C@H](NC(C)C)C(N)=O | true | CC(C)CCC(C1CC1)C(C)C(CC(C)C)C(C)C | C1CC1 | 269.433 | 79.8991 | 1.7373 | 3 | 2 |
C[C@@](NC(=O)c1cc([N+](=O)[O-])cs1)(C(=O)O)C1CC1 | 395,105,919 | PLWSZJOIGJDZOO-NSHDSACASA-N | 284.293 | 1.639 | 0 | 10 | CDAE | null | C[C@@](NC(=O)c1cc([N+](=O)[O-])cs1)(C(=O)O)C1CC1 | true | CC(C)C1CCC(C(C)CC(C)(C(C)C)C2CC2)C1 | O=C(NCC1CC1)c1cccs1 | 284.293 | 67.2044 | 1.6394 | 5 | 2 |
CCN(CC)S(=O)(=O)C[C@H](N)c1scnc1C | 1,941,914,662 | MFGNIGVWKDHRPT-VIFPVBQESA-N | 277.415 | 1.123 | 0 | 10 | CDAE | null | CCN(CC)S(=O)(=O)C[C@H](N)c1scnc1C | true | CCC(CC)C(C)(C)CC(C)C1CCCC1C | c1cscn1 | 277.415 | 70.4872 | 1.12292 | 5 | 1 |
COC1(CN)CC([C@@H](O)c2cc(F)ncc2F)C1 | 2,075,672,765 | GEJPIAUVMFFMOM-JBGOAQBUSA-N | 258.268 | 1.147 | 0 | 10 | CDAE | null | COC1(CN)CC([C@@H](O)c2cc(F)ncc2F)C1 | true | CCC1(CC)CC(C(C)C2CC(C)CCC2C)C1 | c1cc(CC2CCC2)ccn1 | 258.268 | 60.6312 | 1.1471 | 4 | 2 |
Cc1cc(C(=O)O)c[nH]c1=NCCSC(F)F | 2,212,836,263 | UKBFPNNEKZUQHR-UHFFFAOYSA-N | 262.281 | 1.878 | 0 | 10 | CDAE | null | Cc1cc(C(=O)O)c[nH]c1=NCCSC(F)F | true | CC(C)CCCCC1CCC(C(C)C)CC1C | N=c1cccc[nH]1 | 262.281 | 61.381 | 1.87782 | 3 | 2 |
N[C@@H]1CCN([C@@H]2CCCC[C@@H]2C(F)(F)F)C[C@@H]1CO | 2,122,367,977 | KDCFIEGQBBIOCB-WRWGMCAJSA-N | 280.334 | 1.749 | 0 | 10 | CDAE | null | N[C@@H]1CCN([C@@H]2CCCC[C@@H]2C(F)(F)F)C[C@@H]1CO | true | CCC1CC(C2CCCCC2C(C)(C)C)CCC1C | C1CCC(N2CCCCC2)CC1 | 280.334 | 66.5422 | 1.749 | 3 | 2 |
CC(C)(C)SCCCNC(=O)[C@@H]1CCCN1C1CNC1 | 2,287,411,209 | REVWOEYQGDIIKS-ZDUSSCGKSA-N | 299.484 | 1.461 | 0 | 10 | CDAE | null | CC(C)(C)SCCCNC(=O)[C@@H]1CCCN1C1CNC1 | true | CC(CCCCCC(C)(C)C)C1CCCC1C1CCC1 | C1CCN(C2CNC2)C1 | 299.484 | 86.2234 | 1.4606 | 4 | 2 |
CC[C@H](NS(=O)(=O)C[C@@H](CC)OC)[C@H]1CCCCO1 | 655,664,883 | LPEJTDVRGBQUKH-FRRDWIJNSA-N | 293.429 | 1.679 | 0 | 10 | CDAE | null | CC[C@H](CS(=O)(=O)N[C@@H](CC)[C@H]1CCCCO1)OC | false | CCC(CC)CC(C)(C)CC(CC)C1CCCCC1 | C1CCOCC1 | 293.429 | 75.6805 | 1.6785 | 4 | 1 |
COC[C@@H](C)CCOC(=O)[C@@](C)(N)CC(F)F | 2,014,132,325 | LGRPJXQHDGNWCS-KWQFWETISA-N | 253.289 | 1.575 | 0 | 10 | CDAE | null | COC[C@@H](C)CCOC(=O)[C@@](C)(N)CC(F)F | true | CCCC(C)CCCC(C)C(C)(C)CC(C)C | 253.289 | 59.8294 | 1.5748 | 4 | 1 | |
C[C@@H]1CC[C@H](OCC[C@@]23CCC[C@@H]2C3)C[C@]1(N)C(N)=O | 2,356,074,890 | GKWAQMYHTXVMFO-CNRIWFPOSA-N | 280.412 | 1.955 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](OCC[C@@]23CCC[C@@H]2C3)C[C@]1(N)C(N)=O | true | CC(C)C1(C)CC(CCCC23CCCC2C3)CCC1C | C1CCC(OCCC23CCCC2C3)CC1 | 280.412 | 77.8758 | 1.9547 | 3 | 2 |
CC(C)N(CCN(C)C)C1(CN)CCSCC1 | 708,478,040 | NDTRDZYEFPYRIH-UHFFFAOYSA-N | 259.463 | 1.483 | 0 | 10 | CDAE | null | CC(C)N(CCN(C)C)C1(CN)CCSCC1 | true | CCC1(C(CCC(C)C)C(C)C)CCCCC1 | C1CCSCC1 | 259.463 | 78.7404 | 1.4829 | 4 | 1 |
COc1cccc(N[C@@H](C)[C@@H]2COCCO2)c1N | 2,041,952,344 | XDHVTBUOLYUOGQ-CABZTGNLSA-N | 252.314 | 1.493 | 0 | 10 | CDAE | null | COc1cccc(N[C@@H](C)[C@@H]2COCCO2)c1N | true | CCC1CCCC(CC(C)C2CCCCC2)C1C | c1ccc(NCC2COCCO2)cc1 | 252.314 | 71.0501 | 1.4932 | 5 | 2 |
COC[C@@]1(CN[C@@H](C)COC(F)F)CCCCN1 | 2,067,256,469 | HNWDVOWFACTELH-JQWIXIFHSA-N | 266.332 | 1.362 | 0 | 10 | CDAE | null | COC[C@@]1(CN[C@@H](C)COC(F)F)CCCCN1 | true | CCCC1(CCC(C)CCC(C)C)CCCCC1 | C1CCNCC1 | 266.332 | 65.8814 | 1.3624 | 4 | 2 |
COC[C@@H]1C[C@@H]1CN(C)[C@H](C)C(=O)NCc1ccco1 | 2,195,864,998 | UVVUTCYJPSRPAW-UPJWGTAASA-N | 280.368 | 1.499 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CN(C)[C@H](C)C(=O)NCc1ccco1 | true | CCCC1CC1CC(C)C(C)C(C)CCC1CCCC1 | O=C(CNCC1CC1)NCc1ccco1 | 280.368 | 76.1197 | 1.4986 | 4 | 1 |
CC(C)C(=O)N(C)[C@H](C)CNC(=O)CC[C@H]1CCOC1 | 1,426,614,808 | PPBHOCRWOLJWNY-OLZOCXBDSA-N | 284.4 | 1.422 | 0 | 10 | CDAE | null | CC(C)C(=O)N(C)[C@H](C)CNC(=O)CC[C@H]1CCOC1 | true | CC(CCC1CCCC1)CCC(C)C(C)C(C)C(C)C | C1CCOC1 | 284.4 | 78.2397 | 1.4222 | 3 | 1 |
CCC(CC)N1C[C@@H](C(=O)NCCOC(C)(C)C)CC1=O | 521,466,480 | YYNBBFPAUHGTDR-LBPRGKRZSA-N | 298.427 | 1.955 | 0 | 10 | CDAE | null | CCC(CC)N1C[C@@H](C(=O)NCCOC(C)(C)C)CC1=O | true | CCC(CC)C1CC(C(C)CCCCC(C)(C)C)CC1C | O=C1CCCN1 | 298.427 | 82.9047 | 1.9548 | 3 | 1 |
CCc1cc(N[C@@H]2CN(C)C(C)(C)C2)nc(NC)n1 | 694,133,215 | BPWOXEVNXOEGKU-NSHDSACASA-N | 263.389 | 1.975 | 0 | 10 | CDAE | null | CCc1cc(N[C@@H]2CN(C)C(C)(C)C2)nc(NC)n1 | true | CCC1CC(CC)CC(CC2CC(C)C(C)(C)C2)C1 | c1cc(NC2CCNC2)ncn1 | 263.389 | 79.6934 | 1.9753 | 5 | 2 |
C[C@@H]1CN(C)CCCN1C(=O)[C@]12CC[C@H](C[C@@H]1N)C2 | 2,329,362,389 | VMVQKLFLKJTFIA-CXTNEJHOSA-N | 265.401 | 1.057 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)CCCN1C(=O)[C@]12CC[C@H](C[C@@H]1N)C2 | true | CC1CCCC(C(C)C23CCC(CC2C)C3)C(C)C1 | O=C(N1CCCNCC1)C12CCC(CC1)C2 | 265.401 | 75.6554 | 1.0565 | 3 | 1 |
CC1(C)CSC[C@H](N[C@H]2CCCN(CCO)C2)C1 | 384,568,768 | LIWRKMXSRMKZEC-QWHCGFSZSA-N | 272.458 | 1.564 | 0 | 10 | CDAE | null | CC1(C)CSC[C@H](N[C@H]2CCCN(CCO)C2)C1 | true | CCCC1CCCC(CC2CCCC(C)(C)C2)C1 | C1CNCC(NC2CCCSC2)C1 | 272.458 | 79.1945 | 1.5644 | 4 | 2 |
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