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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCC[C@H](COC)NC(C(=O)O)(C(C)C)C(C)C | 2,348,067,149 | PFXTWRIJHCEIFC-GFCCVEGCSA-N | 275.389 | 1.763 | 0 | 10 | CDAE | null | COCC[C@H](COC)NC(C(=O)O)(C(C)C)C(C)C | true | CCCCC(CCC)CC(C(C)C)(C(C)C)C(C)C | 275.389 | 75.3355 | 1.7629 | 4 | 2 | |
C[C@H](Cc1cccs1)NC(=O)[C@H]1CNC2(CC2)CO1 | 1,969,263,266 | IPHCITHCPGQKIZ-ZYHUDNBSSA-N | 280.393 | 1.316 | 0 | 10 | CDAE | null | C[C@H](Cc1cccs1)NC(=O)[C@H]1CNC2(CC2)CO1 | true | CC(CC1CCCC1)CC(C)C1CCC2(CC1)CC2 | O=C(NCCc1cccs1)C1CNC2(CC2)CO1 | 280.393 | 75.3354 | 1.3163 | 4 | 2 |
COCc1noc(CNCC2(COC)CCC2)n1 | 1,926,320,451 | VMGXWDKBJBGEAI-UHFFFAOYSA-N | 255.318 | 1.122 | 0 | 10 | CDAE | null | COCc1noc(CNCC2(COC)CCC2)n1 | true | CCCC1CCC(CCCC2(CCC)CCC2)C1 | c1noc(CNCC2CCC2)n1 | 255.318 | 64.8777 | 1.1223 | 6 | 1 |
Cc1cc(NCC(C)(C)[C@H](C)O)nc(C(=O)O)c1 | 1,913,839,966 | OYRCZVDLNGHOGV-VIFPVBQESA-N | 252.314 | 1.907 | 0 | 10 | CDAE | null | Cc1cc(NCC(C)(C)[C@H](C)O)nc(C(=O)O)c1 | true | CC1CC(CCC(C)(C)C(C)C)CC(C(C)C)C1 | c1ccncc1 | 252.314 | 69.8848 | 1.90712 | 4 | 3 |
C[C@H](CC(N)=O)[S@@](=N)(=O)CC1CC(C(F)(F)F)C1 | 2,259,127,553 | TYDWGHADKYFDLO-VAZCMVDOSA-N | 286.319 | 1.886 | 0 | 10 | CDAE | null | C[C@H](CC(N)=O)[S@@](=N)(=O)CC1CC(C(F)(F)F)C1 | true | CC(C)CC(C)C(C)(C)CC1CC(C(C)(C)C)C1 | C1CCC1 | 286.319 | 61.2715 | 1.88557 | 3 | 2 |
CCCn1ncnc1[C@H](OCC(=O)O)c1nc(C)cs1 | 2,291,575,071 | YGYGPFGDDDQOBH-JTQLQIEISA-N | 296.352 | 1.644 | 0 | 10 | CDAE | null | CCCn1ncnc1[C@H](OCC(=O)O)c1nc(C)cs1 | true | CCCC1CCCC1C(CCC(C)C)C1CCC(C)C1 | c1n[nH]c(Cc2nccs2)n1 | 296.352 | 72.5948 | 1.64362 | 7 | 1 |
COC(=O)Cc1nc(C(F)F)cc(CN)c1Cl | 1,848,401,333 | QDLXVQONTLFPSP-UHFFFAOYSA-N | 264.659 | 1.847 | 0 | 10 | CDAE | null | COC(=O)Cc1nc(C(F)F)cc(CN)c1Cl | true | CCC(C)CC1CC(C(C)C)CC(CC)C1C | c1ccncc1 | 264.659 | 57.8154 | 1.8468 | 4 | 1 |
CC1(C)CCC[C@@H]1NC(=O)c1cn2cnnc2cn1 | 2,063,249,103 | WJRASGGWKVPUAN-JTQLQIEISA-N | 259.313 | 1.433 | 0 | 10 | CDAE | null | CC1(C)CCC[C@@H]1NC(=O)c1cn2cnnc2cn1 | true | CC(CC1CCCC1(C)C)C1CCC2CCCC2C1 | O=C(NC1CCCC1)c1cn2cnnc2cn1 | 259.313 | 69.6682 | 1.4328 | 5 | 1 |
Cn1c(N)nc(-c2ccccn2)c1Br | 214,988,597 | YYBOJKQYKFMJGP-UHFFFAOYSA-N | 253.103 | 1.827 | 0 | 10 | CDAE | null | Cn1c(N)nc(-c2ccccn2)c1Br | true | CC1CC(C2CCCCC2)C(C)C1C | c1ccc(-c2c[nH]cn2)nc1 | 253.103 | 58.5514 | 1.8268 | 4 | 1 |
N[C@@H]1[C@@H]([C@@H](O)CC23COCC(C2)C3)[C@H]2CCC[C@@H]12 | 2,312,455,213 | MTQCNEYDDGQCDS-SVUOOCRBSA-N | 251.37 | 1.537 | 0 | 10 | CDAE | null | N[C@H]1[C@@H]2CCC[C@@H]2[C@@H]1[C@@H](O)CC12COCC(C1)C2 | false | CC(CC12CCCC(C1)C2)C1C(C)C2CCCC21 | C1CC2CC(CCC34COCC(C3)C4)C2C1 | 251.37 | 68.8962 | 1.5374 | 3 | 2 |
O=C(C[C@@H]1C[C@@H]1C(F)(F)F)N[C@@H]1C[C@H]2CC[C@H]1NC2 | 2,128,788,688 | MUSDTPMEBZKKMI-ZKKRXERASA-N | 276.302 | 1.832 | 0 | 10 | CDAE | null | O=C(C[C@@H]1C[C@@H]1C(F)(F)F)N[C@@H]1C[C@H]2CC[C@H]1NC2 | true | CC(CC1CC2CCC1CC2)CC1CC1C(C)(C)C | O=C(CC1CC1)NC1CC2CCC1NC2 | 276.302 | 63.3314 | 1.8316 | 2 | 2 |
O=C1CO[C@@H]2CCN(C[C@@H]3C[C@H]4CC[C@H]3C4)C[C@H]2N1 | 453,581,862 | IBBSKWBLXAARJE-QSLWVIQJSA-N | 264.369 | 1.012 | 0 | 10 | CDAE | null | O=C1CO[C@@H]2CCN(C[C@@H]3C[C@H]4CC[C@H]3C4)C[C@H]2N1 | true | CC1CCC2CCC(CC3CC4CCC3C4)CC2C1 | O=C1COC2CCN(CC3CC4CCC3C4)CC2N1 | 264.369 | 71.6657 | 1.0119 | 3 | 1 |
Cc1ncc(C(=O)O)n1CCCOC1CCNCC1 | 2,142,526,831 | JLCGDRJAHWDOPE-UHFFFAOYSA-N | 267.329 | 1.048 | 0 | 10 | CDAE | null | Cc1ncc(C(=O)O)n1CCCOC1CCNCC1 | true | CC(C)C1CCC(C)C1CCCCC1CCCCC1 | c1cn(CCCOC2CCNCC2)cn1 | 267.329 | 70.384 | 1.04842 | 5 | 2 |
O=C(CC1CCOCC1)[C@H](O)c1cnn(C2CC2)c1 | 1,879,748,855 | RZXLBYRFAHBRCU-CQSZACIVSA-N | 264.325 | 1.637 | 0 | 10 | CDAE | null | O=C(CC1CCOCC1)[C@H](O)c1cnn(C2CC2)c1 | true | CC(CC1CCCCC1)C(C)C1CCC(C2CC2)C1 | O=C(Cc1cnn(C2CC2)c1)CC1CCOCC1 | 264.325 | 68.6248 | 1.6372 | 5 | 1 |
O=C(O)Cc1ccc([S@@](=O)C[C@H]2CCCOC2)cc1 | 690,542,043 | BWVLBRQITILGPO-BUXKBTBVSA-N | 282.361 | 1.848 | 0 | 10 | CDAE | null | O=C(O)Cc1ccc([S@@](=O)C[C@H]2CCCOC2)cc1 | true | CC(C)CC1CCC(C(C)CC2CCCCC2)CC1 | O=S(CC1CCCOC1)c1ccccc1 | 282.361 | 72.6002 | 1.8479 | 3 | 1 |
CC[C@@H]1CC[C@H](N2CC[C@@H](N3CCOC3=O)C2)CN1 | 2,115,091,896 | KQJBJUCYKKEUMK-FRRDWIJNSA-N | 267.373 | 1.044 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@H](N2CC[C@@H](N3CCOC3=O)C2)CN1 | true | CCC1CCC(C2CCC(C3CCCC3C)C2)CC1 | O=C1OCCN1C1CCN(C2CCCNC2)C1 | 267.373 | 73.1357 | 1.0435 | 4 | 1 |
C[C@H]1CN(C)[C@H](C)CN1[C@H]1CCC2(CCNCC2)C1 | 2,229,725,010 | BEHBGEMNNFTVLI-ILXRZTDVSA-N | 265.445 | 1.933 | 0 | 10 | CDAE | null | C[C@@H]1CN([C@H]2CCC3(CCNCC3)C2)[C@@H](C)CN1C | false | CC1CC(C)C(C2CCC3(CCCCC3)C2)CC1C | C1CN(C2CCC3(CCNCC3)C2)CCN1 | 265.445 | 80.4357 | 1.9331 | 3 | 1 |
NC12COC(CN[C@@H]3CCC34CC(F)(F)C4)(C1)C2 | 2,254,819,186 | UPGPWZXSDFXFDG-OIKLOGQESA-N | 258.312 | 1.414 | 0 | 10 | CDAE | null | NC12COC(CN[C@@H]3CCC34CC(F)(F)C4)(C1)C2 | true | CC1(C)CC2(CCC2CCC23CCC(C)(C2)C3)C1 | C1CC2(C1)CCC2NCC12CC(CO1)C2 | 258.312 | 62.4741 | 1.4142 | 3 | 2 |
N[C@@H]1CC[C@]12C[C@@H]2C(=O)NCc1cc(C2CC2)n[nH]1 | 1,970,067,193 | BIRYJWZFVGTZNL-MPKXVKKWSA-N | 260.341 | 1.031 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@]12C[C@@H]2C(=O)NCc1cc(C2CC2)n[nH]1 | true | CC(CCC1CCC(C2CC2)C1)C1CC12CCC2C | O=C(NCc1cc(C2CC2)n[nH]1)C1CC12CCC2 | 260.341 | 70.1588 | 1.0307 | 3 | 3 |
CCn1cc([C@H](CN2CC[C@H](C)C[C@@H](C)C2)NC)nn1 | 723,792,080 | HZXAPVJTKQMJER-MJBXVCDLSA-N | 279.432 | 1.927 | 0 | 10 | CDAE | null | CCn1cc([C@H](CN2CC[C@H](C)C[C@@H](C)C2)NC)nn1 | true | CCC1CCC(C(CC)CC2CCC(C)CC(C)C2)C1 | c1[nH]nnc1CCN1CCCCCC1 | 279.432 | 81.4987 | 1.9265 | 5 | 1 |
CCN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N(C)CCS(=O)(=O)CC | 2,114,059,654 | YWGBTZYVHHWWRF-DGAVXFQQSA-N | 288.457 | 1.13 | 0 | 10 | CDAE | null | CCN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N(C)CCS(=O)(=O)CC | true | CCCC1CC2CC1CC2C(C)CCC(C)(C)CC | C1CC2CCC1C2 | 288.457 | 79.0415 | 1.1295 | 4 | 1 |
CCC[C@H](O)CNC(=O)c1cccc(N=S(C)(C)=O)c1 | 860,088,008 | LLOJOWNOBFGRTJ-ZDUSSCGKSA-N | 298.408 | 1.937 | 0 | 10 | CDAE | null | CCC[C@H](O)CNC(=O)c1cccc(N=S(C)(C)=O)c1 | true | CCCC(C)CCC(C)C1CCCC(CC(C)(C)C)C1 | c1ccccc1 | 298.408 | 81.7684 | 1.9365 | 4 | 2 |
CCC1(C(=O)O)CN(Cc2nn(C)cc2Cl)C1 | 1,948,250,315 | XRYUTGQGHNVXHX-UHFFFAOYSA-N | 257.721 | 1.37 | 0 | 10 | CDAE | null | CCC1(C(=O)O)CN(Cc2nn(C)cc2Cl)C1 | true | CCC1(C(C)C)CC(CC2CC(C)CC2C)C1 | c1cc(CN2CCC2)n[nH]1 | 257.721 | 63.8548 | 1.3701 | 4 | 1 |
O=C(O)CCO[C@]1(CCC(F)(F)F)COC2(COC2)C1 | 2,290,835,248 | RYZLDNMQHDVQCT-JTQLQIEISA-N | 298.257 | 1.748 | 0 | 10 | CDAE | null | O=C(O)CCO[C@]1(CCC(F)(F)F)COC2(COC2)C1 | true | CC(C)CCCC1(CCC(C)(C)C)CCC2(CCC2)C1 | C1COC2(C1)COC2 | 298.257 | 60.3438 | 1.7483 | 4 | 1 |
C[C@@H]1CSC[C@H]1NC(=O)N[C@]12C[C@](C(=O)O)(C1)C2 | 2,320,885,169 | JSDJHFSRSPISJB-VNOQCFOKSA-N | 270.354 | 1.044 | 0 | 10 | CDAE | null | C[C@@H]1CSC[C@H]1NC(=O)N[C@]12C[C@](C(=O)O)(C1)C2 | true | CC(CC1CCCC1C)CC12CC(C(C)C)(C1)C2 | O=C(NC1CCSC1)NC12CC(C1)C2 | 270.354 | 68.5952 | 1.0444 | 3 | 3 |
O=C(O)[C@@H]1COC(=O)N1C[C@@H]1OC[C@@H]2CCCC[C@@H]21 | 2,225,090,882 | JCUFZDSTUYRJBS-NAKRPEOUSA-N | 269.297 | 1.097 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1COC(=O)N1C[C@@H]1OC[C@@H]2CCCC[C@@H]21 | true | CC(C)C1CCC(C)C1CC1CCC2CCCCC21 | O=C1OCCN1CC1OCC2CCCCC21 | 269.297 | 64.6658 | 1.097 | 4 | 1 |
Cc1cc(C(=O)N[C@H](CNC(=O)[C@@H]2C[C@H]2C)C2CC2)on1 | 1,447,222,445 | MFARDRHWRXYAOC-GGZOMVNGSA-N | 291.351 | 1.264 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@H](CNC(=O)[C@@H]2C[C@H]2C)C2CC2)on1 | true | CC1CCC(C(C)CC(CCC(C)C2CC2C)C2CC2)C1 | O=C(NC(CNC(=O)C1CC1)C1CC1)c1ccno1 | 291.351 | 75.4989 | 1.26362 | 4 | 2 |
CC(C)C[C@](C)(C(=O)O)N(C)C[C@]12COC[C@@H]1C2 | 2,324,277,313 | UAXDMMQAMDVYHD-IACUBPJLSA-N | 255.358 | 1.844 | 0 | 10 | CDAE | null | CC(C)C[C@](C)(C(=O)O)N(C)C[C@]12COC[C@@H]1C2 | true | CC(C)CC(C)(C(C)C)C(C)CC12CCCC1C2 | C1OCC2CC12 | 255.358 | 69.4848 | 1.8441 | 3 | 1 |
O=C(c1ccncc1O)N1CC[C@](F)(C(F)(F)F)C1 | 1,973,859,722 | LSCJPZGOGPNIAO-SNVBAGLBSA-N | 278.205 | 1.904 | 0 | 10 | CDAE | null | O=C(c1ccncc1O)N1CC[C@](F)(C(F)(F)F)C1 | true | CC1CCCCC1C(C)C1CCC(C)(C(C)(C)C)C1 | O=C(c1ccncc1)N1CCCC1 | 278.205 | 56.3163 | 1.9037 | 3 | 1 |
Nc1cccc(C(=O)O)c1OC[C@H](N)CC(F)(F)F | 1,906,065,918 | GUEUDHAIUVGURJ-ZCFIWIBFSA-N | 278.23 | 1.626 | 0 | 10 | CDAE | null | Nc1cccc(C(=O)O)c1OC[C@H](N)CC(F)(F)F | true | CC(CCC1C(C)CCCC1C(C)C)CC(C)(C)C | c1ccccc1 | 278.23 | 61.9561 | 1.6255 | 4 | 3 |
Cc1cc(Cl)nc(CN(C[C@@H](C)O)C[C@@H](C)O)n1 | 2,041,737,731 | XKKKITNYWGRVSY-NXEZZACHSA-N | 273.764 | 1.002 | 0 | 10 | CDAE | null | Cc1cc(Cl)nc(CN(C[C@@H](C)O)C[C@@H](C)O)n1 | true | CC(C)CC(CC(C)C)CC1CC(C)CC(C)C1 | c1cncnc1 | 273.764 | 70.4176 | 1.00202 | 5 | 2 |
CC[C@H](F)CN[C@H](C)CNC(=O)CC1(OC)CCC1 | 1,437,120,285 | KXBPGDFIJZBXCU-NEPJUHHUSA-N | 274.38 | 1.788 | 0 | 10 | CDAE | null | CC[C@H](F)CN[C@H](C)CNC(=O)CC1(OC)CCC1 | true | CCC(C)CCC(C)CCC(C)CC1(CC)CCC1 | C1CCC1 | 274.38 | 73.8694 | 1.788 | 3 | 2 |
CC[C@]1(C)COCCN1c1nccnc1CNC | 701,260,143 | XPTZTRHMKINOPD-CYBMUJFWSA-N | 250.346 | 1.201 | 0 | 10 | CDAE | null | CC[C@]1(C)COCCN1c1nccnc1CNC | true | CCCC1CCCCC1C1CCCCC1(C)CC | c1cnc(N2CCOCC2)cn1 | 250.346 | 71.6567 | 1.2013 | 5 | 1 |
COC[C@H](CNC(=O)c1ccc(NN)cc1)C(C)C | 2,087,564,905 | XABNUPJKCXMLNJ-LBPRGKRZSA-N | 265.357 | 1.621 | 0 | 10 | CDAE | null | COC[C@H](CNC(=O)c1ccc(NN)cc1)C(C)C | true | CCCC(CCC(C)C1CCC(CC)CC1)C(C)C | c1ccccc1 | 265.357 | 76.7893 | 1.6206 | 4 | 3 |
CO[C@@H]1CCOC[C@H]1N[C@@H]1C[C@H]2C[C@@H](OC)[C@@H]2C1 | 2,310,819,967 | WFYXTBONQFZBDV-YHBOFVJASA-N | 255.358 | 1.193 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](N[C@@H]3COCC[C@H]3OC)C[C@H]21 | false | CCC1CCCCC1CC1CC2CC(CC)C2C1 | C1COCC(NC2CC3CCC3C2)C1 | 255.358 | 68.5727 | 1.1934 | 4 | 1 |
C[C@@H]1C[C@H]1NC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 | 794,274,056 | CUBRYVGQEICOJP-ZIQFBCGOSA-N | 280.368 | 1.624 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1NC(=O)[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 | false | CC1CC1CC(C)C1C2CC(C(C)CC(C)(C)C)CC21 | O=C(NC1CC1)C1C2CNCC21 | 280.368 | 73.9887 | 1.6239 | 3 | 1 |
CC(C)[C@H]1C[C@@H]1CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1 | 2,332,711,913 | MUFKHIHOUSFKRV-WISYIIOYSA-N | 269.341 | 1.369 | 0 | 10 | CDAE | null | CC(C)[C@H]1C[C@@H]1CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1 | true | CC(C)C1CCC(C(C)C(C)CC2CC2C(C)C)C1 | O=C(NCC1CC1)C1CCCO1 | 269.341 | 69.6028 | 1.3691 | 3 | 1 |
Cc1nc(NN)nc(N(C)Cc2ccccc2C)n1 | 693,979,988 | NNSVRHXSKQIVMX-UHFFFAOYSA-N | 258.329 | 1.41 | 0 | 10 | CDAE | null | Cc1nc(NN)nc(N(C)Cc2ccccc2C)n1 | true | CCC1CC(C)CC(C(C)CC2CCCCC2C)C1 | c1ccc(CNc2ncncn2)cc1 | 258.329 | 75.6601 | 1.41044 | 6 | 2 |
Cc1nc(NCCN(C)C)cc(NC(C)(C)C)n1 | 243,868,278 | RLICNCNRWWBIMJ-UHFFFAOYSA-N | 251.378 | 1.969 | 0 | 10 | CDAE | null | Cc1nc(NCCN(C)C)cc(NC(C)(C)C)n1 | true | CC(C)CCCC1CC(C)CC(CC(C)(C)C)C1 | c1cncnc1 | 251.378 | 77.1884 | 1.96892 | 5 | 2 |
O=C1CCCCCN1CCS(=O)(=O)N1CCCCC1 | 2,087,073,916 | TURLXVKEQRYBDD-UHFFFAOYSA-N | 288.413 | 1.205 | 0 | 10 | CDAE | null | O=C1CCCCCN1CCS(=O)(=O)N1CCCCC1 | true | CC1CCCCCC1CCC(C)(C)C1CCCCC1 | O=C1CCCCCN1CCS(=O)(=O)N1CCCCC1 | 288.413 | 74.2588 | 1.2047 | 3 | 0 |
CN(CC[C@H]1CC1(Cl)Cl)Cc1cnn(C)n1 | 1,990,870,564 | JNWVDRLHQHXLPV-QMMMGPOBSA-N | 263.172 | 1.831 | 0 | 10 | CDAE | null | CN(CC[C@H]1CC1(Cl)Cl)Cc1cnn(C)n1 | true | CC1CCC(CC(C)CCC2CC2(C)C)C1 | c1n[nH]nc1CNCCC1CC1 | 263.172 | 64.498 | 1.8308 | 4 | 0 |
CC(C)C1(CN2C[C@@H](C3CC3)NC[C@H]2C)COC1 | 2,077,773,832 | DVVOADVKICTPQX-OCCSQVGLSA-N | 252.402 | 1.731 | 0 | 10 | CDAE | null | CC(C)C1(CN2C[C@@H](C3CC3)NC[C@H]2C)COC1 | true | CC1CCC(C2CC2)CC1CC1(C(C)C)CCC1 | C1CN(CC2COC2)CC(C2CC2)N1 | 252.402 | 73.6397 | 1.7313 | 3 | 1 |
NCC1(C(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)CC(F)(F)C1 | 1,970,829,706 | QYAIFKMUOCYWEU-GARJFASQSA-N | 272.339 | 1.913 | 0 | 10 | CDAE | null | NCC1(C(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)CC(F)(F)C1 | true | CCC1(C(C)CCC2CC3CCC2C3)CC(C)(C)C1 | O=C(NCC1CC2CCC1C2)C1CCC1 | 272.339 | 67.6161 | 1.913 | 2 | 2 |
CC1(C)[C@@H](N)C[C@@H]1NCCN1CCC2(CC1)CC2 | 2,258,982,971 | HAEHEUVPKDLNKY-STQMWFEESA-N | 251.418 | 1.578 | 0 | 10 | CDAE | null | CC1(C)[C@@H](NCCN2CCC3(CC2)CC3)C[C@@H]1N | false | CC1CC(CCCC2CCC3(CC2)CC3)C1(C)C | C1CC(NCCN2CCC3(CC2)CC3)C1 | 251.418 | 75.5051 | 1.5778 | 3 | 2 |
CC(C)N[C@@H]1CCCN(CC[C@H]2CCOC2)C1=O | 232,664,072 | LZRPUPRNRYEPAJ-QWHCGFSZSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CC(C)N[C@@H]1CCCN(CC[C@H]2CCOC2)C1=O | true | CC(C)CC1CCCC(CCC2CCCC2)C1C | O=C1CCCCN1CCC1CCOC1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
CSC[C@H](O)CN1CCC[C@@H](c2ccncn2)C1 | 372,366,818 | LRDWREDQOQHEAY-VXGBXAGGSA-N | 267.398 | 1.38 | 0 | 10 | CDAE | null | CSC[C@H](O)CN1CCC[C@@H](c2ccncn2)C1 | true | CCCC(C)CC1CCCC(C2CCCCC2)C1 | c1cc(C2CCCNC2)ncn1 | 267.398 | 74.8358 | 1.3799 | 5 | 1 |
CO[C@H]1C[C@H](CN[C@@H]2CC3(CCC3)[C@H]2OC)C[C@H]1OC | 2,206,697,850 | WMXCQFSLTCNOKD-ZSAUSMIDSA-N | 283.412 | 1.974 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](CN[C@@H]2CC3(CCC3)[C@H]2OC)C[C@H]1OC | true | CCC1CC(CCC2CC3(CCC3)C2CC)CC1CC | C1CCC(CNC2CC3(CCC3)C2)C1 | 283.412 | 77.8067 | 1.9736 | 4 | 1 |
COc1ccsc1[C@@H](N)[C@@H](O)c1c(Cl)cnn1C | 2,032,860,148 | MIDZOHHLKVEZLE-WCBMZHEXSA-N | 287.772 | 1.877 | 0 | 10 | CDAE | null | COc1ccsc1[C@@H](N)[C@@H](O)c1c(Cl)cnn1C | true | CCC1CCCC1C(C)C(C)C1C(C)CCC1C | c1csc(CCc2ccn[nH]2)c1 | 287.772 | 70.9772 | 1.877 | 6 | 2 |
Cc1c(F)ccc([C@@H](O)[C@H](N)C2COC2)c1Cl | 2,214,650,301 | ZIWQXEDWYAYTBB-VXGBXAGGSA-N | 259.708 | 1.795 | 0 | 10 | CDAE | null | Cc1c(F)ccc([C@@H](O)[C@H](N)C2COC2)c1Cl | true | CC1CCC(C(C)C(C)C2CCC2)C(C)C1C | c1ccc(CCC2COC2)cc1 | 259.708 | 63.3912 | 1.79462 | 3 | 2 |
N[C@H](c1c(F)cccc1Br)[C@H](F)CO | 1,927,345,737 | TYLLKAGKKMEYEQ-APPZFPTMSA-N | 266.085 | 1.918 | 0 | 10 | CDAE | null | N[C@H](c1c(F)cccc1Br)[C@H](F)CO | true | CCC(C)C(C)C1C(C)CCCC1C | c1ccccc1 | 266.085 | 53.0102 | 1.9184 | 2 | 2 |
CNC(=O)C1(C(=O)N2CCC(OC3CCC3)CC2)CCC1 | 1,299,535,300 | HHMYTRJSPDGVDE-UHFFFAOYSA-N | 294.395 | 1.463 | 0 | 10 | CDAE | null | CNC(=O)C1(C(=O)N2CCC(OC3CCC3)CC2)CCC1 | true | CCC(C)C1(C(C)C2CCC(CC3CCC3)CC2)CCC1 | O=C(C1CCC1)N1CCC(OC2CCC2)CC1 | 294.395 | 78.6767 | 1.4628 | 3 | 1 |
N[C@H]1CCCCC[C@@H]1NC(=O)COc1ccccc1 | 63,210,138 | SUMCPHYJBDEQHW-KBPBESRZSA-N | 262.353 | 1.842 | 0 | 10 | CDAE | null | N[C@H]1CCCCC[C@@H]1NC(=O)COc1ccccc1 | true | CC(CCC1CCCCC1)CC1CCCCCC1C | O=C(COc1ccccc1)NC1CCCCCC1 | 262.353 | 74.9281 | 1.8416 | 3 | 2 |
COc1ncc(F)c([C@@H](O)[C@](C)(F)C(F)(F)F)n1 | 2,255,295,360 | WTWREZNQQWGONM-SVRRBLITSA-N | 272.173 | 1.948 | 0 | 10 | CDAE | null | COc1ncc(F)c([C@@H](O)[C@](C)(F)C(F)(F)F)n1 | true | CCC1CCC(C)C(C(C)C(C)(C)C(C)(C)C)C1 | c1cncnc1 | 272.173 | 49.0698 | 1.9482 | 4 | 1 |
CC(C)C[C@@H](CN)c1cncn1[C@H]1[C@H]2CS(=O)(=O)C[C@H]21 | 2,174,654,980 | DRCNWYQTIZLWPK-FMSGJZPZSA-N | 297.424 | 1.187 | 0 | 10 | CDAE | null | CC(C)C[C@@H](CN)c1cncn1[C@@H]1[C@@H]2CS(=O)(=O)C[C@@H]21 | false | CCC(CC(C)C)C1CCCC1C1C2CC(C)(C)CC21 | O=S1(=O)CC2C(C1)C2n1ccnc1 | 297.424 | 78.1482 | 1.187 | 5 | 1 |
C[C@@H](CCCNC(=O)NC1CCC(O)CC1)C(=O)O | 97,678,540 | BIUMVSMRJLSFNW-WHXUTIOJSA-N | 272.345 | 1.09 | 0 | 10 | CDAE | null | C[C@@H](CCCNC(=O)NC1CCC(O)CC1)C(=O)O | true | CC1CCC(CC(C)CCCCC(C)C(C)C)CC1 | C1CCCCC1 | 272.345 | 70.831 | 1.09 | 3 | 4 |
O=C(NCCCCCF)[C@@H]1CC(F)(F)[C@H]1C(=O)O | 2,054,184,484 | CWNQYHAWMAGTFA-HTQZYQBOSA-N | 267.247 | 1.598 | 0 | 10 | CDAE | null | O=C(NCCCCCF)[C@@H]1CC(F)(F)[C@H]1C(=O)O | true | CCCCCCCC(C)C1CC(C)(C)C1C(C)C | C1CCC1 | 267.247 | 57.0155 | 1.5984 | 2 | 2 |
CCN(C[C@H](C)C(=O)O)C(=O)N[C@@]1(C)CCC[C@H]1O | 2,126,311,063 | SWOUVFUVUXLLOW-CWSCBRNRSA-N | 272.345 | 1.042 | 0 | 10 | CDAE | null | CCN(C[C@H](C)C(=O)O)C(=O)N[C@@]1(C)CCC[C@H]1O | true | CCC(CC(C)C(C)C)C(C)CC1(C)CCCC1C | C1CCCC1 | 272.345 | 70.8413 | 1.0421 | 3 | 3 |
CC(C)CC(C)(C)CNC(=O)C(=O)N1CCC[C@@H](O)[C@H]1C | 1,119,556,137 | DTFZFLNBLVXWOC-CHWSQXEVSA-N | 298.427 | 1.547 | 0 | 10 | CDAE | null | CC(C)CC(C)(C)CNC(=O)C(=O)N1CCC[C@@H](O)[C@H]1C | true | CC(C)CC(C)(C)CCC(C)C(C)C1CCCC(C)C1C | C1CCNCC1 | 298.427 | 82.6615 | 1.5467 | 3 | 2 |
CCCc1cnnc(N2CC[C@H](OC)C[C@@H]2CN)c1 | 2,272,974,839 | REQUALCUTCYOMN-OLZOCXBDSA-N | 264.373 | 1.372 | 0 | 10 | CDAE | null | CCCc1cnnc(N2CC[C@H](OC)C[C@@H]2CN)c1 | true | CCCC1CCCC(C2CCC(CC)CC2CC)C1 | c1cnnc(N2CCCCC2)c1 | 264.373 | 76.2464 | 1.3716 | 5 | 1 |
N[C@@H]1COCC[C@H]1NC(=O)[C@H]1CC12CCCCC2 | 2,039,001,858 | DRXAPCZOUOXKJZ-IJLUTSLNSA-N | 252.358 | 1.189 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@H]1NC(=O)[C@H]1CC12CCCCC2 | true | CC1CCCCC1CC(C)C1CC12CCCCC2 | O=C(NC1CCOCC1)C1CC12CCCCC2 | 252.358 | 68.9671 | 1.1892 | 3 | 2 |
COC(=O)[C@H](C)NC1=N[C@H]2CCCC[C@H]2CS1 | 300,742,242 | WSZIWCINQAKWNP-GUBZILKMSA-N | 256.371 | 1.799 | 0 | 10 | CDAE | null | COC(=O)[C@H](C)NC1=N[C@H]2CCCC[C@H]2CS1 | true | CCC(C)C(C)CC1CCC2CCCCC2C1 | C1=NC2CCCCC2CS1 | 256.371 | 70.2527 | 1.7991 | 5 | 1 |
CC(C)NC[C@@H](OCCO)C1CC2(CC(F)C2)C1 | 2,260,920,242 | CGURAILYUNZEJN-WCFLAILDSA-N | 259.365 | 1.89 | 0 | 10 | CDAE | null | CC(C)NC[C@@H](OCCO)C1CC2(CC(F)C2)C1 | true | CCCCC(CCC(C)C)C1CC2(CC(C)C2)C1 | C1CC2(C1)CCC2 | 259.365 | 69.2515 | 1.8902 | 3 | 2 |
NC(=S)[C@]12CN(c3ncncc3Cl)C[C@@H]1CCO2 | 2,221,970,814 | AQWUCPLJDKUSNW-CPCISQLKSA-N | 284.772 | 1.011 | 0 | 10 | CDAE | null | NC(=S)[C@]12CN(c3ncncc3Cl)C[C@@H]1CCO2 | true | CC1CCCCC1C1CC2CCCC2(C(C)C)C1 | c1cc(N2CC3CCOC3C2)ncn1 | 284.772 | 72.8304 | 1.0114 | 5 | 1 |
CC[C@@H](N)Cc1cccnc1N(C)C1CCOCC1 | 233,887,829 | ABMQVDRMUAGGRX-CYBMUJFWSA-N | 263.385 | 1.977 | 0 | 10 | CDAE | null | CC[C@@H](N)Cc1cccnc1N(C)C1CCOCC1 | true | CCC(C)CC1CCCCC1C(C)C1CCCCC1 | c1ccc(NC2CCOCC2)nc1 | 263.385 | 78.4514 | 1.9766 | 4 | 1 |
NCCO[C@@]1(CC2CS(=O)(=O)C2)CCCC12CCC2 | 2,276,858,230 | HWLYBPQDBOPDRZ-CQSZACIVSA-N | 287.425 | 1.489 | 0 | 10 | CDAE | null | NCCO[C@@]1(CC2CS(=O)(=O)C2)CCCC12CCC2 | true | CCCCC1(CC2CC(C)(C)C2)CCCC12CCC2 | O=S1(=O)CC(CC2CCCC23CCC3)C1 | 287.425 | 74.6332 | 1.4894 | 4 | 1 |
O=C(O)[C@@H]1[C@H]2CN(Cc3c[nH]nc3C(F)(F)F)C[C@H]21 | 2,098,630,051 | DFFAGRLRHRHWFF-JIGDXULJSA-N | 275.23 | 1.191 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@@H]2CN(Cc3c[nH]nc3C(F)(F)F)C[C@@H]21 | false | CC(C)C1C2CC(CC3CCCC3C(C)(C)C)CC21 | c1n[nH]cc1CN1CC2CC2C1 | 275.23 | 56.9725 | 1.1909 | 3 | 2 |
CCN(CCc1nccs1)c1nc(CN)ns1 | 2,011,311,035 | OGFHADBIPZYTMW-UHFFFAOYSA-N | 269.399 | 1.522 | 0 | 10 | CDAE | null | CCN(CCc1nccs1)c1nc(CN)ns1 | true | CCC1CCC(C(CC)CCC2CCCC2)C1 | c1csc(CCNc2ncns2)n1 | 269.399 | 71.5054 | 1.5223 | 7 | 1 |
Nc1c(F)cc(F)cc1C(=O)NCc1cccnc1 | 1,538,651,520 | WQOIFWYGSIGOME-UHFFFAOYSA-N | 263.247 | 1.872 | 0 | 10 | CDAE | null | Nc1c(F)cc(F)cc1C(=O)NCc1cccnc1 | true | CC1CC(C)C(C)C(C(C)CCC2CCCCC2)C1 | O=C(NCc1cccnc1)c1ccccc1 | 263.247 | 66.1776 | 1.872 | 3 | 2 |
N=C(N)c1cccnc1NC(=O)N1C[C@H]2CC[C@@H]2C1 | 2,130,053,657 | MJQZJAWZUVCRAL-RKDXNWHRSA-N | 259.313 | 1.239 | 0 | 10 | CDAE | null | N=C(N)c1cccnc1NC(=O)N1C[C@H]2CC[C@@H]2C1 | true | CC(C)C1CCCCC1CC(C)C1CC2CCC2C1 | O=C(Nc1ccccn1)N1CC2CCC2C1 | 259.313 | 72.0588 | 1.23937 | 3 | 3 |
C[C@@H]1CN(C(=O)N[C@@H]2C[C@@H]3C[C@H](C(=O)O)C[C@@H]32)C[C@@H]1F | 2,152,809,365 | HAYQZDIOYXOTIK-CNOCOONNSA-N | 284.331 | 1.485 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)N[C@@H]2C[C@@H]3C[C@H](C(=O)O)C[C@@H]32)C[C@@H]1F | true | CC(C)C1CC2CC(CC(C)C3CC(C)C(C)C3)C2C1 | O=C(NC1CC2CCCC21)N1CCCC1 | 284.331 | 69.9095 | 1.4851 | 2 | 2 |
O=C(NCCCNC(=O)[C@]12CCCC[C@H]1C2)[C@H]1CCCO1 | 1,575,679,058 | UJSDYSCBXWRWFI-ZENOOKHLSA-N | 294.395 | 1.368 | 0 | 10 | CDAE | null | O=C(NCCCNC(=O)[C@]12CCCC[C@H]1C2)[C@H]1CCCO1 | true | CC(CCCCCC(C)C12CCCCC1C2)C1CCCC1 | O=C(NCCCNC(=O)C12CCCCC1C2)C1CCCO1 | 294.395 | 78.6184 | 1.3682 | 3 | 2 |
C[C@@H]1OCC[C@@H]1C[C@H](N)[C@@]1(O)C[C@H]2C[C@H]1CC2(F)F | 2,121,165,822 | NATWOJFPIDZCHK-WWBIDZNWSA-N | 275.339 | 1.925 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1C[C@H](N)[C@@]1(O)C[C@H]2C[C@H]1CC2(F)F | true | CC1CCCC1CC(C)C1(C)CC2CC1CC2(C)C | C1CC(CCC2CC3CCC2C3)CO1 | 275.339 | 66.8412 | 1.9251 | 3 | 2 |
Cc1cc(CN)cc(N2CC[C@@H](C3OCCO3)C2)n1 | 1,936,685,111 | VEUPTONECWISKH-GFCCVEGCSA-N | 263.341 | 1.048 | 0 | 10 | CDAE | null | Cc1cc(CN)cc(N2CC[C@@H](C3OCCO3)C2)n1 | true | CCC1CC(C)CC(C2CCC(C3CCCC3)C2)C1 | c1ccc(N2CCC(C3OCCO3)C2)nc1 | 263.341 | 72.8774 | 1.04792 | 5 | 1 |
Cc1ocnc1[C@H](CN)N1CCO[C@@H]2CCC[C@@H]21 | 2,048,912,884 | ULTSYYZQWQMSLV-SDDRHHMPSA-N | 251.33 | 1.236 | 0 | 10 | CDAE | null | Cc1ocnc1[C@H](CN)N1CCO[C@@H]2CCC[C@@H]21 | true | CCC(C1CCCC1C)C1CCCC2CCCC21 | c1nc(CN2CCOC3CCCC32)co1 | 251.33 | 67.1204 | 1.23612 | 5 | 1 |
Cc1ncc(CN[C@H]2CN(C)C3(CCOCC3)C2)s1 | 1,964,070,136 | GBYDGVURRFVWEZ-GFCCVEGCSA-N | 281.425 | 1.794 | 0 | 10 | CDAE | null | Cc1ncc(CN[C@H]2CN(C)C3(CCOCC3)C2)s1 | true | CC1CCC(CCC2CC(C)C3(CCCCC3)C2)C1 | c1ncc(CNC2CNC3(CCOCC3)C2)s1 | 281.425 | 77.5097 | 1.79442 | 5 | 1 |
CCO[C@H]1CCCC[C@H]1N(C)Cc1cn(C)[nH]c1=N | 2,105,857,695 | RHKJQAOFJGVCQE-OLZOCXBDSA-N | 266.389 | 1.612 | 0 | 10 | CDAE | null | CCO[C@H]1CCCC[C@H]1N(C)Cc1cn(C)[nH]c1=N | true | CCCC1CCCCC1C(C)CC1CC(C)CC1C | N=c1[nH][nH]cc1CNC1CCCCC1 | 266.389 | 74.7554 | 1.61217 | 4 | 2 |
CNc1ccc(C(=O)N[C@@H](C)[C@H](C)S(C)(=O)=O)cc1 | 2,114,228,764 | RSBHCCQEJZEDIY-UWVGGRQHSA-N | 284.381 | 1.28 | 0 | 10 | CDAE | null | CNc1ccc(C(=O)N[C@@H](C)[C@H](C)S(C)(=O)=O)cc1 | true | CCC1CCC(C(C)CC(C)C(C)C(C)(C)C)CC1 | c1ccccc1 | 284.381 | 77.2227 | 1.2797 | 4 | 2 |
CCSC[C@H](C)NC(=O)[C@H](C(N)=S)C1CC1 | 709,318,997 | ZQHUYSVJQBQPGP-CBAPKCEASA-N | 260.428 | 1.557 | 0 | 10 | CDAE | null | CCSC[C@H](C)NC(=O)[C@H](C(N)=S)C1CC1 | true | CCCCC(C)CC(C)C(C(C)C)C1CC1 | C1CC1 | 260.428 | 73.6031 | 1.5565 | 3 | 2 |
CC1(C)CCC[C@@H]1C(=O)N[C@@]1(C)CNCC1(F)F | 2,314,805,829 | DPFLPAPWSJGGLF-SKDRFNHKSA-N | 260.328 | 1.926 | 0 | 10 | CDAE | null | CC1(C)CCC[C@@H]1C(=O)N[C@@]1(C)CNCC1(F)F | true | CC(CC1(C)CCCC1(C)C)C1CCCC1(C)C | O=C(NC1CCNC1)C1CCCC1 | 260.328 | 65.4864 | 1.9261 | 2 | 2 |
CN(C(=O)[C@@H]1CC2(CCCC2)CCN1)[C@@H]1CCOC1 | 2,228,711,481 | YAILWPBHOOWMGN-OLZOCXBDSA-N | 266.385 | 1.546 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CC2(CCCC2)CCN1)[C@@H]1CCOC1 | true | CC(C1CCCC1)C(C)C1CCCC2(CCCC2)C1 | O=C(NC1CCOC1)C1CC2(CCCC2)CCN1 | 266.385 | 73.9197 | 1.5461 | 3 | 1 |
C[C@@H]1CC(=O)N([C@]2(C)CCC[C@@H]2O)[C@H](C)[C@@H]1C(=O)O | 2,126,310,991 | SLKXNAOYVWDJEE-ODKJAPNWSA-N | 269.341 | 1.248 | 0 | 10 | CDAE | null | C[C@@H]1CC(=O)N([C@]2(C)CCC[C@@H]2O)[C@H](C)[C@@H]1C(=O)O | true | CC(C)C1C(C)CC(C)C(C2(C)CCCC2C)C1C | O=C1CCCCN1C1CCCC1 | 269.341 | 69.4776 | 1.2476 | 3 | 2 |
COc1cccc(S(C)(=O)=O)c1C[C@@H]1CCCCN1 | 258,664,781 | PXKQJMCLLYGCKX-NSHDSACASA-N | 283.393 | 1.783 | 0 | 10 | CDAE | null | COc1cccc(S(C)(=O)=O)c1C[C@@H]1CCCCN1 | true | CCC1CCCC(C(C)(C)C)C1CC1CCCCC1 | c1ccc(CC2CCCCN2)cc1 | 283.393 | 75.4495 | 1.7833 | 4 | 1 |
CCN1CCC[C@@H](NCC(F)(F)C2CCOCC2)C1=O | 2,185,380,503 | WHXWICCHEFFCEI-GFCCVEGCSA-N | 290.354 | 1.649 | 0 | 10 | CDAE | null | CCN1CCC[C@@H](NCC(F)(F)C2CCOCC2)C1=O | true | CCC1CCCC(CCC(C)(C)C2CCCCC2)C1C | O=C1NCCCC1NCCC1CCOCC1 | 290.354 | 71.7687 | 1.6488 | 3 | 1 |
CCOc1ccc(S(=O)(=O)Nc2[nH]ncc2C)cc1 | 134,694,034 | JPMTVWJSDOQYHJ-UHFFFAOYSA-N | 281.337 | 1.918 | 0 | 10 | CDAE | null | CCOc1ccc(S(=O)(=O)Nc2[nH]ncc2C)cc1 | true | CCCC1CCC(C(C)(C)CC2CCCC2C)CC1 | O=S(=O)(Nc1ccn[nH]1)c1ccccc1 | 281.337 | 71.7442 | 1.91762 | 4 | 2 |
Cn1cnc(C(=O)[C@@H](O)c2cccc3c2CCC3)c1 | 2,099,805,751 | LSEGEJFXOQBHNI-AWEZNQCLSA-N | 256.305 | 1.825 | 0 | 10 | CDAE | null | Cn1cnc(C(=O)[C@@H](O)c2cccc3c2CCC3)c1 | true | CC1CCC(C(C)C(C)C2CCCC3CCCC32)C1 | O=C(Cc1cccc2c1CCC2)c1c[nH]cn1 | 256.305 | 70.9653 | 1.8251 | 4 | 1 |
COc1ccc(OCC(=O)N[C@@H](C)c2cnn[nH]2)cc1 | 2,169,039,746 | SMRXHDOYEQAXEO-VIFPVBQESA-N | 276.296 | 1.07 | 0 | 10 | CDAE | null | COc1ccc(OCC(=O)N[C@@H](C)c2cnn[nH]2)cc1 | true | CCC1CCC(CCC(C)CC(C)C2CCCC2)CC1 | O=C(COc1ccccc1)NCc1cnn[nH]1 | 276.296 | 71.4294 | 1.0695 | 5 | 2 |
O=C(O)C[C@@H]1C[C@@H](N2CC3(C2)CC3(F)F)CCO1 | 2,326,817,614 | LKPCTVHGHKIEJJ-IUCAKERBSA-N | 261.268 | 1.35 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1C[C@@H](N2CC3(C2)CC3(F)F)CCO1 | true | CC(C)CC1CCCC(C2CC3(C2)CC3(C)C)C1 | C1CC(N2CC3(CC3)C2)CCO1 | 261.268 | 58.5848 | 1.3497 | 3 | 1 |
C[C@@H]1C[C@@H](N2CC[C@H](C(=O)O)C23CCCC3)CCN1 | 1,891,507,341 | QNQSZEXHQUOYMC-FRRDWIJNSA-N | 266.385 | 1.846 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](N2CC[C@H](C(=O)O)C23CCCC3)CCN1 | true | CC1CCCC(C2CCC(C(C)C)C23CCCC3)C1 | C1CCC2(C1)CCCN2C1CCNCC1 | 266.385 | 74.1345 | 1.8462 | 3 | 2 |
O=C(O)[C@]1(CCN2CCSCC2)C[C@@H]2C[C@@H]2C1 | 2,000,149,889 | QHDLFELBPBHEDH-PJXYFTJBSA-N | 255.383 | 1.926 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(CCN2CCSCC2)C[C@H]2C[C@H]2C1 | false | CC(C)C1(CCC2CCCCC2)CC2CC2C1 | C1CN(CCC2CC3CC3C2)CCS1 | 255.383 | 69.2818 | 1.9262 | 3 | 1 |
CCCC[C@](C)(C(=O)O)N1CC2(CCCN2C)C1 | 2,322,874,361 | LMAKJWVOWPSZDP-CYBMUJFWSA-N | 254.374 | 1.8 | 0 | 10 | CDAE | null | CCCC[C@](C)(C(=O)O)N1CC2(CCCN2C)C1 | true | CCCCC(C)(C(C)C)C1CC2(CCCC2C)C1 | C1CNC2(C1)CNC2 | 254.374 | 71.7338 | 1.7999 | 3 | 1 |
O=C1CCC(C(=O)NS(=O)(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)CC1 | 408,492,419 | DIWJBKFQYBCGIF-SUZMYJTESA-N | 299.392 | 1.38 | 0 | 10 | CDAE | null | O=C1CCC(C(=O)NS(=O)(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)CC1 | true | CC1CCC(C(C)CC(C)(C)C2CC3CCC2C3)CC1 | O=C1CCC(C(=O)NS(=O)(=O)C2CC3CCC2C3)CC1 | 299.392 | 73.2635 | 1.3803 | 4 | 1 |
Cc1ncnc(C)c1[C@H](O)c1ccnc2nccn12 | 2,130,826,959 | GPSUMEKDAUDYBZ-GFCCVEGCSA-N | 255.281 | 1.218 | 0 | 10 | CDAE | null | Cc1ncnc(C)c1[C@H](O)c1ccnc2nccn12 | true | CC1CCCC(C)C1C(C)C1CCCC2CCCC21 | c1ncc(Cc2ccnc3nccn23)cn1 | 255.281 | 68.5548 | 1.21784 | 6 | 1 |
C[C@@H](C[C@@H]1CCOC1)NCc1cc(Cl)n(C)n1 | 1,948,231,302 | QVVWEVLQAQAIRY-UWVGGRQHSA-N | 257.765 | 1.978 | 0 | 10 | CDAE | null | C[C@@H](C[C@@H]1CCOC1)NCc1cc(Cl)n(C)n1 | true | CC(CCC1CC(C)C(C)C1)CC1CCCC1 | c1cc(CNCCC2CCOC2)n[nH]1 | 257.765 | 68.0627 | 1.9782 | 4 | 1 |
CC[C@@H](C)OC(=O)N[C@@H](C(=O)O)c1ccnn1C | 1,968,163,601 | HUBSZGSUONHCPG-VXNVDRBHSA-N | 255.274 | 1.071 | 0 | 10 | CDAE | null | CC[C@@H](C)OC(=O)N[C@@H](C(=O)O)c1ccnn1C | true | CCC(C)CC(C)CC(C(C)C)C1CCCC1C | c1cn[nH]c1 | 255.274 | 62.9545 | 1.0705 | 5 | 2 |
C[C@@H](Cc1ccco1)C(=O)OCC(=O)NCC1CCC1 | 850,059,624 | XCZDIHKSAPBKGH-NSHDSACASA-N | 279.336 | 1.918 | 0 | 10 | CDAE | null | C[C@@H](Cc1ccco1)C(=O)OCC(=O)NCC1CCC1 | true | CC(CCC1CCC1)CCC(C)C(C)CC1CCCC1 | O=C(COC(=O)CCc1ccco1)NCC1CCC1 | 279.336 | 72.8857 | 1.9177 | 4 | 1 |
COC(=O)[C@](N)(CN1C[C@H]2CCC[C@H]2C1)CC1(C)CC1 | 2,207,982,978 | PWGWGARYDFSJEX-DVOMOZLQSA-N | 280.412 | 1.779 | 0 | 10 | CDAE | null | COC(=O)[C@](N)(CN1C[C@H]2CCC[C@H]2C1)CC1(C)CC1 | true | CCC(C)C(C)(CC1CC2CCCC2C1)CC1(C)CC1 | C1CC2CN(CCCC3CC3)CC2C1 | 280.412 | 78.1634 | 1.779 | 4 | 1 |
CCn1cnnc1CNc1nnc(C)c(C)c1C(=O)O | 230,761,165 | JTHBSBSDVPLWEQ-UHFFFAOYSA-N | 276.3 | 1.015 | 0 | 10 | CDAE | null | CCn1cnnc1CNc1nnc(C)c(C)c1C(=O)O | true | CCC1CCCC1CCC1CCC(C)C(C)C1C(C)C | c1cnnc(NCc2nnc[nH]2)c1 | 276.3 | 71.488 | 1.01514 | 7 | 2 |
CC(C)c1ccnc([C@H](N)c2cnnn2C2CC2)n1 | 2,229,281,348 | WVGXFUUZONSYHA-GFCCVEGCSA-N | 258.329 | 1.575 | 0 | 10 | CDAE | null | CC(C)c1ccnc([C@H](N)c2cnnn2C2CC2)n1 | true | CC(C)C1CCCC(C(C)C2CCCC2C2CC2)C1 | c1cnc(Cc2cnnn2C2CC2)nc1 | 258.329 | 70.4444 | 1.5745 | 6 | 1 |
O=C(CNC12CCN(CC1)C2)N1CCc2sccc2C1 | 715,601,232 | KHDGKPRGVCQUSA-UHFFFAOYSA-N | 291.42 | 1.071 | 0 | 10 | CDAE | null | O=C(CNC12CCN(CC1)C2)N1CCc2sccc2C1 | true | CC(CCC12CCC(CC1)C2)C1CCC2CCCC2C1 | O=C(CNC12CCN(CC1)C2)N1CCc2sccc2C1 | 291.42 | 79.8477 | 1.0706 | 4 | 1 |
C/C=C(/C)C(=O)N(C)[C@H](C)CNC(=O)Cc1ccco1 | 1,280,524,906 | PEYCPXFTRJSSIR-DKRCXCIFSA-N | 278.352 | 1.751 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)N(C)[C@H](C)CNC(=O)Cc1ccco1 | true | CCC(C)C(C)C(C)C(C)CCC(C)CC1CCCC1 | c1ccoc1 | 278.352 | 77.0847 | 1.7514 | 3 | 1 |
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