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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(c1ccncc1C(=N)N)[C@@H]1CCN(C2CC2)C1 | 2,103,766,950 | AMZLHSOYNIAJHI-LLVKDONJSA-N | 259.357 | 1.039 | 0 | 10 | CDAE | null | CN(c1ccncc1C(=N)N)[C@@H]1CCN(C2CC2)C1 | true | CC(C)C1CCCCC1C(C)C1CCC(C2CC2)C1 | c1cc(NC2CCN(C3CC3)C2)ccn1 | 259.357 | 76.6561 | 1.03857 | 4 | 2 |
CC[C@H]1CN(CC[C@](C)(N)C(=O)O)C[C@@H](CC)O1 | 398,571,463 | FZJZEDWMHLBSHW-LOWVWBTDSA-N | 258.362 | 1.068 | 0 | 10 | CDAE | null | CC[C@@H]1CN(CC[C@](C)(N)C(=O)O)C[C@H](CC)O1 | false | CCC1CC(CC)CC(CCC(C)(C)C(C)C)C1 | C1COCCN1 | 258.362 | 70.5282 | 1.0679 | 4 | 2 |
CC[C@H]1CCCC[C@@H]1N[C@@H](C)C(=O)N1CCOCC1 | 49,119,810 | GWSPQHKDVJBTHR-IHRRRGAJSA-N | 268.401 | 1.792 | 0 | 10 | CDAE | null | CC[C@H]1CCCC[C@@H]1N[C@@H](C)C(=O)N1CCOCC1 | true | CCC1CCCCC1CC(C)C(C)C1CCCCC1 | O=C(CNC1CCCCC1)N1CCOCC1 | 268.401 | 76.0337 | 1.7921 | 3 | 1 |
CNCc1coc(CN(C)CCc2ncc(C)s2)n1 | 2,113,985,895 | PNZAIHRRNLYDSE-UHFFFAOYSA-N | 280.397 | 1.833 | 0 | 10 | CDAE | null | CNCc1coc(CN(C)CCc2ncc(C)s2)n1 | true | CCCC1CCC(CC(C)CCC2CCC(C)C2)C1 | c1coc(CNCCc2nccs2)n1 | 280.397 | 76.1557 | 1.83342 | 6 | 1 |
COc1cc(NCCO[C@H]2CCOC2)c(N)cc1F | 2,087,517,279 | NXFFNSBXBIGWPI-VIFPVBQESA-N | 270.304 | 1.634 | 0 | 10 | CDAE | null | COc1cc(NCCO[C@H]2CCOC2)c(N)cc1F | true | CCC1CC(CCCCC2CCCC2)C(C)CC1C | c1ccc(NCCOC2CCOC2)cc1 | 270.304 | 71.0301 | 1.6339 | 5 | 2 |
CN(c1cc(C(N)=S)ccn1)[C@@H]1CC[C@@]12CCCO2 | 2,104,365,860 | MTEMUOGGTQVOAF-RISCZKNCSA-N | 277.393 | 1.864 | 0 | 10 | CDAE | null | CN(c1cc(C(N)=S)ccn1)[C@@H]1CC[C@@]12CCCO2 | true | CC(C)C1CCCC(C(C)C2CCC23CCCC3)C1 | c1ccc(NC2CCC23CCCO3)nc1 | 277.393 | 79.4664 | 1.8636 | 4 | 1 |
O=C1[C@@H]2CN(CC3CC3)C[C@@H]2CN1c1cccnc1 | 248,012,116 | VXIBUQLMGVIFIS-TZMCWYRMSA-N | 257.337 | 1.386 | 0 | 10 | CDAE | null | O=C1[C@@H]2CN(CC3CC3)C[C@@H]2CN1c1cccnc1 | true | CC1C2CC(CC3CC3)CC2CC1C1CCCCC1 | O=C1C2CN(CC3CC3)CC2CN1c1cccnc1 | 257.337 | 72.734 | 1.3862 | 3 | 0 |
CCN[C@](CC)(CCCN(C)C1CCCC1)C(N)=O | 2,087,799,487 | BMSGGHYSBKVENM-OAHLLOKOSA-N | 269.433 | 1.885 | 0 | 10 | CDAE | null | CCN[C@](CC)(CCCN(C)C1CCCC1)C(N)=O | true | CCCC(CC)(CCCC(C)C1CCCC1)C(C)C | C1CCCC1 | 269.433 | 80.0131 | 1.8846 | 3 | 2 |
CS[C@@H]1CC[C@]1(C(=O)O)N(C)Cc1cnns1 | 2,307,875,017 | QYDSTKBXAOOWJB-SCZZXKLOSA-N | 273.383 | 1.319 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@]1(C(=O)O)N(C)Cc1cnns1 | true | CCC1CCC1(C(C)C)C(C)CC1CCCC1 | c1nnsc1CNC1CCC1 | 273.383 | 68.2798 | 1.3187 | 6 | 1 |
CCC[C@H](CN=c1cc(C(=O)O)c(Cl)c[nH]1)N(C)C | 2,104,162,254 | VMUJISLEAQGTRJ-SECBINFHSA-N | 285.775 | 1.997 | 0 | 10 | CDAE | null | CCC[C@H](CN=c1cc(C(=O)O)c(Cl)c[nH]1)N(C)C | true | CCCC(CCC1CCC(C)C(C(C)C)C1)C(C)C | N=c1cccc[nH]1 | 285.775 | 75.575 | 1.9973 | 3 | 2 |
COCC[C@H](C)N1CCCN(Cc2nccn2C)CC1 | 2,195,820,476 | YURNYCSRRXBEQD-AWEZNQCLSA-N | 280.416 | 1.353 | 0 | 10 | CDAE | null | COCC[C@H](C)N1CCCN(Cc2nccn2C)CC1 | true | CCCCC(C)C1CCCC(CC2CCCC2C)CC1 | c1c[nH]c(CN2CCCNCC2)n1 | 280.416 | 80.63 | 1.3528 | 5 | 0 |
CN(C[C@@H]1[C@H]2CCC[C@H]21)[C@]1(C(=O)O)C[C@@H]2CN[C@H]1C2 | 2,346,708,855 | RRVVZGYRFCDNOW-ITTXBHIMSA-N | 264.369 | 1.17 | 0 | 10 | CDAE | null | CN(C[C@H]1[C@@H]2CCC[C@@H]21)[C@]1(C(=O)O)C[C@@H]2CN[C@H]1C2 | false | CC(C)C1(C(C)CC2C3CCCC32)CC2CCC1C2 | C1CC2C(C1)C2CNC1CC2CNC1C2 | 264.369 | 71.8325 | 1.1695 | 3 | 2 |
N[C@H]1C[C@H]2C[C@@H](C1)N(C(=O)c1ncccc1Cl)C2 | 1,973,285,841 | OUNORRGCJCKRNC-GUBZILKMSA-N | 265.744 | 1.687 | 0 | 10 | CDAE | null | N[C@H]1C[C@H]2C[C@@H](C1)N(C(=O)c1ncccc1Cl)C2 | true | CC1CC2CC(C1)C(C(C)C1CCCCC1C)C2 | O=C(c1ccccn1)N1CC2CCCC1C2 | 265.744 | 69.3879 | 1.6868 | 3 | 1 |
COC[C@@H]1CN([C@@H](CN)[C@@H]2CCC(C)(C)C2)CCO1 | 2,341,722,818 | QKUVVIMJQZHYOM-RDBSUJKOSA-N | 270.417 | 1.487 | 0 | 10 | CDAE | null | COC[C@@H]1CN([C@@H](CN)[C@@H]2CCC(C)(C)C2)CCO1 | true | CCCC1CCCC(C(CC)C2CCC(C)(C)C2)C1 | C1CCC(CN2CCOCC2)C1 | 270.417 | 77.1534 | 1.4872 | 4 | 1 |
CC[C@@H](COC)n1cc(C2(N)CC(C)(C)C2)nn1 | 2,259,861,718 | IKYDYCOZFJVPLT-JTQLQIEISA-N | 252.362 | 1.85 | 0 | 10 | CDAE | null | CC[C@@H](COC)n1cc(C2(N)CC(C)(C)C2)nn1 | true | CCCC(CC)C1CCC(C2(C)CC(C)(C)C2)C1 | c1[nH]nnc1C1CCC1 | 252.362 | 70.1064 | 1.8496 | 5 | 1 |
CN1CCN(C[C@H]2CC[C@H]2CNC2CC2)CC12CC2 | 2,228,970,471 | GIVVVHBXTNMHFE-UONOGXRCSA-N | 263.429 | 1.545 | 0 | 10 | CDAE | null | CN1CCN(C[C@H]2CC[C@H]2CNC2CC2)CC12CC2 | true | CC1CCC(CC2CCC2CCC2CC2)CC12CC2 | C1CN(CC2CCC2CNC2CC2)CC2(CC2)N1 | 263.429 | 78.2737 | 1.5446 | 3 | 1 |
CC(C)(C[C@@H](O)[C@@]12CCCO[C@@H]1CNC2)C(F)F | 2,312,483,292 | PKSWQSYJCJVESC-BREBYQMCSA-N | 263.328 | 1.797 | 0 | 10 | CDAE | null | CC(C)(C[C@@H](O)[C@@]12CCCO[C@@H]1CNC2)C(F)F | true | CC(C)C(C)(C)CC(C)C12CCCCC1CCC2 | C1COC2CNCC2C1 | 263.328 | 64.6855 | 1.7973 | 3 | 2 |
COC[C@@](C)(CN)COc1cc(C)ncc1C(=O)OC | 2,177,348,953 | PAMCLDZGTWIBTB-CQSZACIVSA-N | 282.34 | 1.167 | 0 | 10 | CDAE | null | COC[C@@](C)(CN)COc1cc(C)ncc1C(=O)OC | true | CCCC(C)(CC)CCC1CC(C)CCC1C(C)CC | c1ccncc1 | 282.34 | 74.8459 | 1.16682 | 6 | 1 |
CCO[C@@H]1COCC[C@]1(O)[C@@H](CCC1(F)CCC1)NC | 2,205,563,336 | AHXCPAFWVZOIET-NFAWXSAZSA-N | 289.391 | 1.803 | 0 | 10 | CDAE | null | CCO[C@@H]1COCC[C@]1(O)[C@@H](CCC1(F)CCC1)NC | true | CCCC1CCCCC1(C)C(CC)CCC1(C)CCC1 | C1CC(CCCC2CCOCC2)C1 | 289.391 | 75.5715 | 1.8033 | 4 | 2 |
Cc1nc(Cl)c(N)c(N[C@]23CO[C@](CF)(C2)C3)n1 | 2,082,560,561 | NRRXIMNSYQIMKO-XYPYZODXSA-N | 272.711 | 1.704 | 0 | 10 | CDAE | null | Cc1nc(Cl)c(N)c(N[C@]23CO[C@](CF)(C2)C3)n1 | true | CCC12CCC(CC3CC(C)CC(C)C3C)(C1)C2 | c1cc(NC23COC(C2)C3)ncn1 | 272.711 | 66.4371 | 1.70362 | 5 | 2 |
COc1cc(N[C@@H](C[S@@](C)=O)C(C)(C)C)[nH]c(=N)n1 | 2,102,436,862 | BLXHJUIQZNTAKF-WPCRTTGESA-N | 286.401 | 1.103 | 0 | 10 | CDAE | null | COc1cc(N[C@@H](C[S@@](C)=O)C(C)(C)C)[nH]c(=N)n1 | true | CCC1CC(C)CC(CC(CC(C)C)C(C)(C)C)C1 | N=c1nccc[nH]1 | 286.401 | 76.7935 | 1.10287 | 5 | 3 |
C[C@@H]1CO[C@H](COCc2csc([C@H]3CCCO3)n2)CN1 | 2,169,815,404 | QULMCNYEHWVZFQ-KGYLQXTDSA-N | 298.408 | 1.888 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@H](COCc2csc([C@H]3CCCO3)n2)CN1 | true | CC1CCC(CCCC2CCC(C3CCCC3)C2)CC1 | c1sc(C2CCCO2)nc1COCC1CNCCO1 | 298.408 | 76.9017 | 1.8881 | 6 | 1 |
N[C@@H]1CC12CCC(N1CC[C@H]3OCC[C@@H]3C1)CC2 | 2,030,096,287 | CSFCNKNGOCDQRD-HNBOJAAESA-N | 250.386 | 1.757 | 0 | 10 | CDAE | null | N[C@@H]1CC12CCC(N1CC[C@H]3OCC[C@@H]3C1)CC2 | true | CC1CC12CCC(C1CCC3CCCC3C1)CC2 | C1CC2CN(C3CCC4(CC3)CC4)CCC2O1 | 250.386 | 71.3184 | 1.7572 | 3 | 1 |
COC[C@@H]1CCN1C(=O)c1ccc(NC(=O)C2CC2)cc1 | 294,465,665 | VDZQUNVLTKFXDQ-AWEZNQCLSA-N | 288.347 | 1.896 | 0 | 10 | CDAE | null | COC[C@@H]1CCN1C(=O)c1ccc(NC(=O)C2CC2)cc1 | true | CCCC1CCC1C(C)C1CCC(CC(C)C2CC2)CC1 | O=C(Nc1ccc(C(=O)N2CCC2)cc1)C1CC1 | 288.347 | 79.1132 | 1.896 | 3 | 1 |
NCC1(F)CC(NC(=O)[C@@H]2COc3ccccc3C2)C1 | 2,161,032,564 | KARGVNXRZDTCNX-BZUNDVKYSA-N | 278.327 | 1.183 | 0 | 10 | CDAE | null | NCC1(F)CC(NC(=O)[C@@H]2COc3ccccc3C2)C1 | true | CCC1(C)CC(CC(C)C2CCC3CCCCC3C2)C1 | O=C(NC1CCC1)C1COc2ccccc2C1 | 278.327 | 73.1891 | 1.1833 | 3 | 2 |
CCCN(C(=O)[C@]1(COC)CCCO1)C1CCNCC1 | 2,146,840,300 | RFKSITLEYWGPMS-OAHLLOKOSA-N | 284.4 | 1.173 | 0 | 10 | CDAE | null | CCCN(C(=O)[C@]1(COC)CCCO1)C1CCNCC1 | true | CCCC(C1CCCCC1)C(C)C1(CCC)CCCC1 | O=C(NC1CCNCC1)C1CCCO1 | 284.4 | 77.6887 | 1.1726 | 4 | 1 |
CO[C@@H]1CNC[C@@H](c2nc(C[C@@H]3OCC[C@@H]3C)no2)C1 | 2,354,208,170 | DXPBIMZKNICXOM-BJDJZHNGSA-N | 281.356 | 1.129 | 0 | 10 | CDAE | null | CO[C@@H]1CNC[C@@H](c2nc(C[C@@H]3OCC[C@@H]3C)no2)C1 | true | CCC1CCCC(C2CCC(CC3CCCC3C)C2)C1 | C1COC(Cc2noc(C3CCCNC3)n2)C1 | 281.356 | 72.5477 | 1.129 | 6 | 1 |
CN[C@H](c1cncc(OC)c1C)[C@@]1(O)CCOC[C@@H]1F | 2,186,825,920 | OSOCDIICZRXWIX-BFHYXJOUSA-N | 284.331 | 1.149 | 0 | 10 | CDAE | null | CN[C@H](c1cncc(OC)c1C)[C@@]1(O)CCOC[C@@H]1F | true | CCC1CCCC(C(CC)C2(C)CCCCC2C)C1C | c1cncc(CC2CCOCC2)c1 | 284.331 | 72.6085 | 1.14862 | 5 | 2 |
O=C(O)[C@]1(OCCOC(F)F)CCC[C@@H]2CNCC[C@@H]21 | 2,279,814,601 | QTZOXUHEDABBCU-NRUUGDAUSA-N | 293.31 | 1.475 | 0 | 10 | CDAE | null | O=C(O)[C@]1(OCCOC(F)F)CCC[C@@H]2CNCC[C@@H]21 | true | CC(C)CCCCC1(C(C)C)CCCC2CCCCC21 | C1CCC2CNCCC2C1 | 293.31 | 66.5925 | 1.4752 | 4 | 2 |
Cn1cc([C@@]2(O)C[C@@H](N)C23CCC3)c(C(F)F)n1 | 2,327,631,441 | QNVXYRZVXUVWSI-PELKAZGASA-N | 257.284 | 1.447 | 0 | 10 | CDAE | null | Cn1cc([C@@]2(O)C[C@@H](N)C23CCC3)c(C(F)F)n1 | true | CC1CC(C(C)C)C(C2(C)CC(C)C23CCC3)C1 | c1n[nH]cc1C1CCC12CCC2 | 257.284 | 60.9382 | 1.4466 | 4 | 2 |
CCN1C[C@H]2C[C@H]1CN2[C@](C)(C(=O)O)C1(F)CC1 | 2,326,348,287 | NBNZITIFTZVCSV-HOSYDEDBSA-N | 256.321 | 1.11 | 0 | 10 | CDAE | null | CCN1C[C@H]2C[C@H]1CN2[C@](C)(C(=O)O)C1(F)CC1 | true | CCC1CC2CC1CC2C(C)(C(C)C)C1(C)CC1 | C1CC1CN1CC2CC1CN2 | 256.321 | 65.2598 | 1.1102 | 3 | 1 |
COC(=O)[C@@H]1C[C@@H]1C(=O)NCc1cc(Cl)cs1 | 1,970,552,987 | HKONECRSMGGWQX-DTWKUNHWSA-N | 273.741 | 1.827 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@@H]1C(=O)NCc1cc(Cl)cs1 | true | CCC(C)C1CC1C(C)CCC1CCC(C)C1 | O=C(NCc1cccs1)C1CC1 | 273.741 | 64.7887 | 1.8268 | 4 | 1 |
O=C(NCCN1CCCCC1)c1ccnn1C1CCC1 | 1,774,334,499 | SFZFRTGQABYLRE-UHFFFAOYSA-N | 276.384 | 1.824 | 0 | 10 | CDAE | null | O=C(NCCN1CCCCC1)c1ccnn1C1CCC1 | true | CC(CCCC1CCCCC1)C1CCCC1C1CCC1 | O=C(NCCN1CCCCC1)c1ccnn1C1CCC1 | 276.384 | 77.7392 | 1.8238 | 4 | 1 |
CC(C)n1ncnc1CN[C@H](C)CNC(=O)c1cc[nH]c1 | 1,437,137,095 | LRDGAQYSLHZXML-LLVKDONJSA-N | 290.371 | 1.095 | 0 | 10 | CDAE | null | CC(C)n1ncnc1CN[C@H](C)CNC(=O)c1cc[nH]c1 | true | CC(CCC(C)C1CCCC1)CCC1CCCC1C(C)C | O=C(NCCNCc1ncn[nH]1)c1cc[nH]c1 | 290.371 | 79.8346 | 1.0952 | 5 | 3 |
C[C@H](NC(=O)N(C)[C@H]1C[C@@H](C(=O)O)C1)[C@@H]1CCCCO1 | 693,052,735 | ULYNVCWQVUJZQV-YFKTTZPYSA-N | 284.356 | 1.449 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N(C)[C@H]1C[C@@H](C(=O)O)C1)[C@@H]1CCCCO1 | true | CC(C)C1CC(C(C)C(C)CC(C)C2CCCCC2)C1 | O=C(NCC1CCCCO1)NC1CCC1 | 284.356 | 73.4955 | 1.4486 | 3 | 2 |
CN1CC2(CCC1=O)CN(CC[C@@H]1COC(C)(C)C1)C2 | 2,289,654,229 | DGILBJDJKPYJQS-ZDUSSCGKSA-N | 280.412 | 1.746 | 0 | 10 | CDAE | null | CN1CC2(CCC1=O)CN(CC[C@@H]1COC(C)(C)C1)C2 | true | CC1CCC2(CC(CCC3CCC(C)(C)C3)C2)CC1C | O=C1CCC2(CN1)CN(CCC1CCOC1)C2 | 280.412 | 78.499 | 1.7458 | 3 | 0 |
CO[C@H]1[C@@H](CN(C)c2ccccc2)[C@H](O)C[C@H]1OC | 2,330,264,835 | FNQIQKLLRINRFN-YJNKXOJESA-N | 265.353 | 1.534 | 0 | 10 | CDAE | null | CO[C@H]1[C@@H](CN(C)c2ccccc2)[C@H](O)C[C@H]1OC | true | CCC1CC(C)C(CC(C)C2CCCCC2)C1CC | c1ccc(NCC2CCCC2)cc1 | 265.353 | 75.4198 | 1.5336 | 4 | 1 |
CN[C@]1(C(N)=O)CCC[C@@H]1CCN(C)C[C@@H]1C[C@H]1C | 252,172,457 | RKOFAQJULKPQQC-QVHKTLOISA-N | 267.417 | 1.208 | 0 | 10 | CDAE | null | CN[C@]1(C(N)=O)CCC[C@@H]1CCN(C)C[C@@H]1C[C@H]1C | true | CCC1(C(C)C)CCCC1CCC(C)CC1CC1C | C1CCC(CCNCC2CC2)C1 | 267.417 | 77.7111 | 1.2079 | 3 | 2 |
CN1CC[C@@H]2CCN([C@@H]3CC4(CC[C@@H]3N)CC4)C[C@@H]21 | 2,114,854,088 | JXMQCFZRLSAELT-BARDWOONSA-N | 263.429 | 1.672 | 0 | 10 | CDAE | null | CN1CC[C@@H]2CCN([C@@H]3CC4(CC[C@@H]3N)CC4)C[C@@H]21 | true | CC1CCC2CCC(C3CC4(CCC3C)CC4)CC12 | C1CC(N2CCC3CCNC3C2)CC2(C1)CC2 | 263.429 | 77.9964 | 1.6724 | 3 | 1 |
CCCN(C[C@H](C)O)C(=O)c1cnc(NC)c(F)c1 | 2,272,445,289 | OKEINECRTUGREI-VIFPVBQESA-N | 269.32 | 1.495 | 0 | 10 | CDAE | null | CCCN(C[C@H](C)O)C(=O)c1cnc(NC)c(F)c1 | true | CCCC(CC(C)C)C(C)C1CCC(CC)C(C)C1 | c1ccncc1 | 269.32 | 71.617 | 1.4954 | 4 | 2 |
CO[C@H](C(C)C)[C@@H](O)[C@@H](N)CC1(C(C)(C)OC)CC1 | 2,343,716,504 | OBJRPMIBUJDXQO-RWMBFGLXSA-N | 273.417 | 1.941 | 0 | 10 | CDAE | null | CO[C@H](C(C)C)[C@@H](O)[C@@H](N)CC1(C(C)(C)OC)CC1 | true | CCC(C(C)C)C(C)C(C)CC1(C(C)(C)CC)CC1 | C1CC1 | 273.417 | 76.9892 | 1.9409 | 4 | 2 |
CC1(C)C[C@@H](NC(=O)C(F)(F)C2CCOCC2)[C@@H]1O | 2,128,902,097 | HWVNAGYNBYLJPF-ZJUUUORDSA-N | 277.311 | 1.324 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](NC(=O)C(F)(F)C2CCOCC2)[C@@H]1O | true | CC1C(CC(C)C(C)(C)C2CCCCC2)CC1(C)C | O=C(CC1CCOCC1)NC1CCC1 | 277.311 | 64.8255 | 1.3239 | 3 | 2 |
O=C(N[C@@H]1C[C@@H]2CCCC[C@@H]21)N(CCO)C1CC1 | 1,119,452,394 | DMYHKJGGRIPHBE-WCFLWFBJSA-N | 252.358 | 1.731 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@@H]2CCCC[C@@H]21)N(CCO)C1CC1 | true | CCCC(C(C)CC1CC2CCCCC21)C1CC1 | O=C(NC1CC1)NC1CC2CCCCC21 | 252.358 | 69.1985 | 1.7314 | 2 | 2 |
CCc1nnc(Sc2ccc(C(=N)N)nn2)s1 | 699,318,414 | MXTWYJJQMGHVTR-UHFFFAOYSA-N | 266.355 | 1.326 | 0 | 10 | CDAE | null | CCc1nnc(Sc2ccc(C(=N)N)nn2)s1 | true | CCC1CCC(CC2CCC(C(C)C)CC2)C1 | c1cnnc(Sc2nncs2)c1 | 266.355 | 66.4581 | 1.32577 | 7 | 2 |
N=c1[nH]c(CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)O)cs1 | 1,916,136,057 | OWQPKVBKRWJYAX-ZJUUUORDSA-N | 297.38 | 1.453 | 0 | 10 | CDAE | null | N=c1[nH]c(CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)O)cs1 | true | CC1CCC(CCC(C)C2CCCCCC2C(C)C)C1 | N=c1[nH]c(CNC(=O)C2CCCCCC2)cs1 | 297.38 | 74.0719 | 1.45297 | 4 | 4 |
CCCS(=O)(=O)C[C@](C)(OCCN)C1[C@@H]2CCC[C@@H]12 | 2,277,066,661 | SICAWDRFKHUFRQ-BZPMIXESSA-N | 289.441 | 1.591 | 0 | 10 | CDAE | null | CCCS(=O)(=O)C[C@](C)(OCCN)C1[C@@H]2CCC[C@@H]12 | true | CCCCC(C)(CC(C)(C)CCC)C1C2CCCC21 | C1CC2CC2C1 | 289.441 | 76.6772 | 1.5913 | 4 | 1 |
CC(C)C[C@H]1NC(=O)CCN([C@@H]2CCC[C@@H]2F)C1=O | 2,332,116,882 | FEVINHQKGRTQAF-QJPTWQEYSA-N | 270.348 | 1.64 | 0 | 10 | CDAE | null | CC(C)C[C@H]1NC(=O)CCN([C@@H]2CCC[C@@H]2F)C1=O | true | CC(C)CC1CC(C)CCC(C2CCCC2C)C1C | O=C1CCN(C2CCCC2)C(=O)CN1 | 270.348 | 70.2507 | 1.6402 | 2 | 1 |
COc1cccc(CC(=O)N[C@@H]2[C@@H](C(=O)O)C2(C)C)c1 | 2,160,939,159 | RGGJSXGXNVROBX-QWHCGFSZSA-N | 277.32 | 1.463 | 0 | 10 | CDAE | null | COc1cccc(CC(=O)N[C@@H]2[C@@H](C(=O)O)C2(C)C)c1 | true | CCC1CCCC(CC(C)CC2C(C(C)C)C2(C)C)C1 | O=C(Cc1ccccc1)NC1CC1 | 277.32 | 73.5355 | 1.4631 | 3 | 2 |
O=C1CCCC[C@@H]1CCN1CCO[C@]2(CCOC2)C1 | 2,273,184,623 | BWGULCOBZPFFHP-UKRRQHHQSA-N | 267.369 | 1.627 | 0 | 10 | CDAE | null | O=C1CCCC[C@@H]1CCN1CCO[C@]2(CCOC2)C1 | true | CC1CCCCC1CCC1CCCC2(CCCC2)C1 | O=C1CCCCC1CCN1CCOC2(CCOC2)C1 | 267.369 | 72.141 | 1.6271 | 4 | 0 |
N[C@@H]1C[C@@H]2CC[C@H](C1)[C@@H]2N[C@H](CO)[C@H]1CC=CCC1 | 2,270,372,143 | BZESVQGFCPEHOY-KPRKPIBOSA-N | 264.413 | 1.809 | 0 | 10 | CDAE | null | N[C@H]1C[C@H]2CC[C@@H](C1)[C@H]2N[C@H](CO)[C@H]1CC=CCC1 | false | CCC(CC1C2CCC1CC(C)C2)C1CCCCC1 | C1=CCC(CNC2C3CCCC2CC3)CC1 | 264.413 | 77.7019 | 1.8091 | 3 | 3 |
Cc1cc(NC(=O)[C@@H](C)N(C)Cc2cscn2)no1 | 49,069,083 | CAASQJAZJMHLIK-SECBINFHSA-N | 280.353 | 1.899 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)[C@@H](C)N(C)Cc2cscn2)no1 | true | CC1CCC(CC(C)C(C)C(C)CC2CCCC2)C1 | O=C(CNCc1cscn1)Nc1ccon1 | 280.353 | 72.9127 | 1.89852 | 6 | 1 |
CC(C)O[C@]1(CNC(=O)c2c(S)cnn2C)CCOC1 | 2,183,099,757 | BZEFQBARKZXAPX-ZDUSSCGKSA-N | 299.396 | 1.023 | 0 | 10 | CDAE | null | CC(C)O[C@]1(CNC(=O)c2c(S)cnn2C)CCOC1 | true | CC(C)CC1(CCC(C)C2C(C)CCC2C)CCCC1 | O=C(NCC1CCOC1)c1ccn[nH]1 | 299.396 | 77.1812 | 1.0227 | 6 | 2 |
CN(CC12CCC(CC1)O2)C(=O)C(C)(C)[C@H]1CCCN1 | 2,191,909,128 | KIYVTUPUCVJSHS-MFOWVQHXSA-N | 280.412 | 1.935 | 0 | 10 | CDAE | null | CN(CC12CCC(CC1)O2)C(=O)C(C)(C)[C@H]1CCCN1 | true | CC(CC12CCC(CC1)C2)C(C)C(C)(C)C1CCCC1 | O=C(CC1CCCN1)NCC12CCC(CC1)O2 | 280.412 | 78.5147 | 1.9346 | 3 | 1 |
C[C@H]1CNC[C@](C(N)=O)(N(C(=O)OC(C)(C)C)C2CC2)C1 | 710,750,738 | WNYHQAFHESTIPQ-MEBBXXQBSA-N | 297.399 | 1.239 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@](C(N)=O)(N(C(=O)OC(C)(C)C)C2CC2)C1 | true | CC1CCCC(C(C)C)(C(C(C)CC(C)(C)C)C2CC2)C1 | C1CNCC(NC2CC2)C1 | 297.399 | 79.6711 | 1.2394 | 4 | 2 |
C[C@@]1(C(F)F)CN(C(=O)N[C@@H]2C[C@H]2C2CC2)CCO1 | 661,112,860 | SRBRJPHGSJXPDC-CWSCBRNRSA-N | 274.311 | 1.851 | 0 | 10 | CDAE | null | C[C@@]1(C(F)F)CN(C(=O)N[C@@H]2C[C@H]2C2CC2)CCO1 | true | CC(CC1CC1C1CC1)C1CCCC(C)(C(C)C)C1 | O=C(NC1CC1C1CC1)N1CCOCC1 | 274.311 | 65.0847 | 1.8505 | 2 | 1 |
COC(=O)[C@@H]1C[C@@H]1[C@H](C)NC[C@H](O)c1cccc(OC)c1 | 850,131,200 | REZAWUNBHSNHCP-QOWREQOWSA-N | 293.363 | 1.516 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@@H]1[C@H](C)NC[C@H](O)c1cccc(OC)c1 | true | CCC1CCCC(C(C)CCC(C)C2CC2C(C)CC)C1 | c1ccc(CCNCC2CC2)cc1 | 293.363 | 79.0315 | 1.5158 | 5 | 2 |
C[C@@H](F)[C@H](N)C(=O)c1cccc(C(F)(F)F)n1 | 2,015,951,524 | NOTJTFRFKHMKPR-XRGYYRRGSA-N | 250.195 | 1.968 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](N)C(=O)c1cccc(C(F)(F)F)n1 | true | CC(C)C(C)C(C)C1CCCC(C(C)(C)C)C1 | c1ccncc1 | 250.195 | 52.1149 | 1.9684 | 3 | 1 |
Cc1cn2ccnc(O[C@@H](C)C[C@H]3COCCN3)c2n1 | 2,232,748,168 | JKQKDKKMILQFPG-RYUDHWBXSA-N | 276.34 | 1.184 | 0 | 10 | CDAE | null | Cc1cn2ccnc(O[C@@H](C)C[C@H]3COCCN3)c2n1 | true | CC(CC1CCCCC1)CC1CCCC2CC(C)CC12 | c1cn2ccnc2c(OCCC2COCCN2)n1 | 276.34 | 75.0407 | 1.18352 | 6 | 1 |
Cn1nccc1[C@@](C)(C(=O)O)N1CCCCCCC1 | 2,347,351,836 | CXCJXUJAVZMFKD-AWEZNQCLSA-N | 265.357 | 1.986 | 0 | 10 | CDAE | null | Cn1nccc1[C@@](C)(C(=O)O)N1CCCCCCC1 | true | CC1CCCC1C(C)(C(C)C)C1CCCCCCC1 | c1cc(CN2CCCCCCC2)[nH]n1 | 265.357 | 72.8538 | 1.986 | 4 | 1 |
CCN[C@H]1C[C@H](C)CN(C(=O)c2c[nH]c(C)cc2=O)C1 | 2,149,178,996 | GOHGLPJPIUBLRN-JQWIXIFHSA-N | 277.368 | 1.143 | 0 | 10 | CDAE | null | CCN[C@H]1C[C@H](C)CN(C(=O)c2c[nH]c(C)cc2=O)C1 | true | CCCC1CC(C)CC(C(C)C2CCC(C)CC2C)C1 | O=C(c1c[nH]ccc1=O)N1CCCCC1 | 277.368 | 78.9489 | 1.14342 | 3 | 2 |
CC(C)[C@@](C)(CC(=O)N1C[C@@H]2C[C@H]1C[C@H](N)C2)C(=O)O | 2,357,170,327 | PKCPQIUBSHNLEK-OZTPJHRESA-N | 282.384 | 1.462 | 0 | 10 | CDAE | null | CC(C)[C@@](C)(CC(=O)N1C[C@H]2C[C@@H](N)C[C@@H]1C2)C(=O)O | false | CC1CC2CC(C1)C(C(C)CC(C)(C(C)C)C(C)C)C2 | C1CC2CNC(C1)C2 | 282.384 | 76.0152 | 1.4616 | 3 | 2 |
CCCn1nncc1[C@H](N)c1cccc2ncn(C)c12 | 2,184,163,984 | ZRTZDCNIBDDWHW-CYBMUJFWSA-N | 270.34 | 1.623 | 0 | 10 | CDAE | null | CCCn1nncc1[C@H](N)c1cccc2ncn(C)c12 | true | CCCC1CCCC1C(C)C1CCCC2CCC(C)C21 | c1cc(Cc2cnn[nH]2)c2[nH]cnc2c1 | 270.34 | 77.0574 | 1.6229 | 6 | 1 |
O=C(NCC[C@@H]1CCC1(F)F)N1CCC[C@H]1CO | 2,313,774,022 | ZLSSIQCYNSVRMD-UWVGGRQHSA-N | 262.3 | 1.588 | 0 | 10 | CDAE | null | O=C(NCC[C@@H]1CCC1(F)F)N1CCC[C@H]1CO | true | CCC1CCCC1C(C)CCCC1CCC1(C)C | O=C(NCCC1CCC1)N1CCCC1 | 262.3 | 62.5005 | 1.5881 | 2 | 2 |
N=c1cc(C[C@H](O)C[C@H](CN)c2ccccc2)cc[nH]1 | 2,240,935,875 | BHGRQINGGJKRTB-CABCVRRESA-N | 271.364 | 1.53 | 0 | 10 | CDAE | null | N=c1cc(C[C@H](O)C[C@H](CN)c2ccccc2)cc[nH]1 | true | CCC(CC(C)CC1CCCC(C)C1)C1CCCCC1 | N=c1cc(CCCCc2ccccc2)cc[nH]1 | 271.364 | 79.2126 | 1.53017 | 3 | 4 |
CN=c1[nH]c(N)c(C(=O)N[C@H]2C[C@@H]3C[C@H]2C[C@@H]3F)s1 | 2,329,138,434 | XUIZDCFASRWHEX-XAMCCFCMSA-N | 284.36 | 1.055 | 0 | 10 | CDAE | null | CN=c1[nH]c(N)c(C(=O)N[C@H]2C[C@@H]3C[C@H]2C[C@@H]3F)s1 | true | CCC1CC(C)C(C(C)CC2CC3CC2CC3C)C1 | N=c1[nH]cc(C(=O)NC2CC3CCC2C3)s1 | 284.36 | 71.5503 | 1.0553 | 4 | 3 |
C[C@@H]1CN(C)C(=O)[C@@H](CN)N1c1cccc(Cl)c1 | 217,209,458 | ANZRUFSHGSWAEF-BXKDBHETSA-N | 267.76 | 1.334 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)C(=O)[C@@H](CN)N1c1cccc(Cl)c1 | true | CCC1C(C)C(C)CC(C)C1C1CCCC(C)C1 | O=C1CN(c2ccccc2)CCN1 | 267.76 | 73.8724 | 1.3342 | 3 | 1 |
CO[C@H](C(=O)N[C@H]1[C@@H](CN)CCC12CCC2)C1CCC1 | 1,924,839,273 | RMIJXJPJNOOBGJ-RDBSUJKOSA-N | 280.412 | 1.825 | 0 | 10 | CDAE | null | CO[C@H](C(=O)N[C@H]1[C@@H](CN)CCC12CCC2)C1CCC1 | true | CCC1CCC2(CCC2)C1CC(C)C(CC)C1CCC1 | O=C(CC1CCC1)NC1CCCC12CCC2 | 280.412 | 78.1311 | 1.8253 | 3 | 2 |
CCCN1C[C@@H]2C[C@H]1CN2C[C@@H]1NCCC[C@@H]1CC | 1,878,878,100 | UTYYAPXXKQSIOX-VGWMRTNUSA-N | 265.445 | 1.933 | 0 | 10 | CDAE | null | CCCN1C[C@@H]2C[C@H]1CN2C[C@@H]1NCCC[C@@H]1CC | true | CCCC1CC2CC1CC2CC1CCCCC1CC | C1CCC(CN2CC3CC2CN3)NC1 | 265.445 | 80.4357 | 1.9331 | 3 | 1 |
COc1cccc(N)c1C(=O)NC[C@@H]1CC[C@@H](OC)C1 | 2,174,884,895 | OJWBYAZDXGEBKS-GHMZBOCLSA-N | 278.352 | 1.822 | 0 | 10 | CDAE | null | COc1cccc(N)c1C(=O)NC[C@@H]1CC[C@@H](OC)C1 | true | CCC1CCC(CCC(C)C2C(C)CCCC2CC)C1 | O=C(NCC1CCCC1)c1ccccc1 | 278.352 | 77.8776 | 1.8223 | 4 | 2 |
CC(C)CNC[C@H](O)CCN1CC(C)(C)[C@@H]2COC[C@H]21 | 384,575,216 | QYVXQMSOKYZJMX-RBSFLKMASA-N | 284.444 | 1.34 | 0 | 10 | CDAE | null | CC(C)CNC[C@H](O)CCN1CC(C)(C)[C@@H]2COC[C@H]21 | true | CC(C)CCCC(C)CCC1CC(C)(C)C2CCCC12 | C1CC2COCC2N1 | 284.444 | 81.7825 | 1.3398 | 4 | 2 |
CN([C@H]1COC(C)(C)C1)[C@@H](CN)[C@@H]1C[C@H]1C1CC1 | 2,311,452,059 | ZMTATJFMTZNWBA-RQJABVFESA-N | 252.402 | 1.859 | 0 | 10 | CDAE | null | CN([C@H]1COC(C)(C)C1)[C@@H](CN)[C@@H]1C[C@H]1C1CC1 | true | CCC(C(C)C1CCC(C)(C)C1)C1CC1C1CC1 | C1CC(NCC2CC2C2CC2)CO1 | 252.402 | 73.3624 | 1.8591 | 3 | 1 |
C[C@]1(C(=O)N2CCC[C@H](OCC(F)F)C2)CCC[C@@H]1N | 2,279,245,784 | UNMBDZOXTMGOKV-MJVIPROJSA-N | 290.354 | 1.777 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N2CCC[C@H](OCC(F)F)C2)CCC[C@@H]1N | true | CC(C)CCC1CCCC(C(C)C2(C)CCCC2C)C1 | O=C(C1CCCC1)N1CCCCC1 | 290.354 | 71.4914 | 1.7766 | 3 | 1 |
CC(C)(N)C(C)(C)CN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 | 718,205,280 | PGKYQVNMUSNIIH-YVECIDJPSA-N | 252.402 | 1.859 | 0 | 10 | CDAE | null | CC(C)(N)C(C)(C)CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1 | false | CC(C)(C)C(C)(C)CC1CC2C3CCC(C3)C2C1 | C1CC2OC1C1CNCC21 | 252.402 | 73.3624 | 1.8591 | 3 | 1 |
Cc1cc(CN(C)CCN(C)C(=O)[C@@H]2C[C@@H](C)CO2)no1 | 1,422,178,091 | ODMVGNMHTWNPSR-RISCZKNCSA-N | 295.383 | 1.298 | 0 | 10 | CDAE | null | Cc1cc(CN(C)CCN(C)C(=O)[C@@H]2C[C@@H](C)CO2)no1 | true | CC1CCC(CC(C)CCC(C)C(C)C2CCC(C)C2)C1 | O=C(NCCNCc1ccon1)C1CCCO1 | 295.383 | 78.732 | 1.29822 | 5 | 0 |
C[C@H](N)c1nc(C(=O)NC[C@H]2CCC3(CC3)CO2)co1 | 2,205,206,053 | MXHUGNNRTLXQEC-VHSXEESVSA-N | 279.34 | 1.383 | 0 | 10 | CDAE | null | C[C@H](N)c1nc(C(=O)NC[C@H]2CCC3(CC3)CO2)co1 | true | CC(C)C1CCC(C(C)CCC2CCC3(CC2)CC3)C1 | O=C(NCC1CCC2(CC2)CO1)c1cocn1 | 279.34 | 72.0796 | 1.3833 | 5 | 2 |
Nc1cc(F)cc(CN2CCO[C@@H]([C@@H]3CCCO3)C2)c1 | 2,171,770,246 | BQRATPVTZCDBHT-LSDHHAIUSA-N | 280.343 | 1.788 | 0 | 10 | CDAE | null | Nc1cc(F)cc(CN2CCO[C@@H]([C@@H]3CCCO3)C2)c1 | true | CC1CC(C)CC(CC2CCCC(C3CCCC3)C2)C1 | c1ccc(CN2CCOC(C3CCCO3)C2)cc1 | 280.343 | 74.8034 | 1.7877 | 4 | 1 |
C[C@H](N[C@@]1(C(=O)O)CCCNCC1)[C@@H]1CC1(C)C | 2,321,885,541 | HSAPMFWOLBAFLJ-MJVIPROJSA-N | 254.374 | 1.608 | 0 | 10 | CDAE | null | C[C@H](N[C@@]1(C(=O)O)CCCNCC1)[C@@H]1CC1(C)C | true | CC(CC1(C(C)C)CCCCCC1)C1CC1(C)C | C1CNCCC(NCC2CC2)C1 | 254.374 | 71.5732 | 1.6075 | 3 | 3 |
CS(=O)(=O)[C@H]1C[C@H](C[C@H](N)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)C1 | 2,313,047,639 | YWTVWLDAIIGGEJ-GVXBTGHUSA-N | 269.41 | 1.429 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@H](C[C@H](N)[C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)C1 | false | CC(CC1CC(C(C)(C)C)C1)C1C2CC3C(C2)C31 | C1CC(CCC2C3CC4C(C3)C24)C1 | 269.41 | 70.6322 | 1.429 | 3 | 1 |
CC[C@H]1NCC[C@@H]1NC(=O)c1cc(C(F)(F)F)ccn1 | 2,178,006,262 | MAQTUIPYMIOOGT-ZJUUUORDSA-N | 287.285 | 1.971 | 0 | 10 | CDAE | null | CC[C@H]1NCC[C@@H]1NC(=O)c1cc(C(F)(F)F)ccn1 | true | CCC1CCCC1CC(C)C1CCCC(C(C)(C)C)C1 | O=C(NC1CCNC1)c1ccccn1 | 287.285 | 67.1919 | 1.9707 | 3 | 2 |
CCCC1([C@@H](OCCN)c2nnnn2C)CCC1 | 2,262,488,418 | JYSGTQGJAUVDQX-JTQLQIEISA-N | 253.35 | 1.197 | 0 | 10 | CDAE | null | CCCC1([C@@H](OCCN)c2nnnn2C)CCC1 | true | CCCCC(C1CCCC1C)C1(CCC)CCC1 | C1CC(Cc2nnn[nH]2)C1 | 253.35 | 67.7374 | 1.1969 | 6 | 1 |
COc1nc(N(C)CC2[C@@H]3COC[C@@H]23)c(C[C@@H](C)N)s1 | 2,174,664,691 | OIDNLYNKYZOSRJ-MIMYLULJSA-N | 297.424 | 1.37 | 0 | 10 | CDAE | null | COc1nc(N(C)CC2[C@@H]3COC[C@@H]23)c(C[C@@H](C)N)s1 | true | CCC1CC(CC(C)C)C(C(C)CC2C3CCCC32)C1 | c1nc(NCC2C3COCC23)cs1 | 297.424 | 80.5784 | 1.37 | 6 | 1 |
CCC1CCC(CO)(CN2C[C@H](O)[C@@H](N(C)C)C2)CC1 | 2,168,329,803 | WFHRBJHVAGKRGB-PYBGIAKNSA-N | 284.444 | 1.172 | 0 | 10 | CDAE | null | CCC1CCC(CO)(CN2C[C@H](O)[C@@H](N(C)C)C2)CC1 | true | CCC1CCC(CC)(CC2CC(C)C(C(C)C)C2)CC1 | C1CCC(CN2CCCC2)CC1 | 284.444 | 81.6896 | 1.172 | 4 | 2 |
CCN(Cc1c[nH]c(=NC)s1)S(=O)(=O)C(C)(C)C | 1,913,482,970 | IZWYTFAIQGBXCO-UHFFFAOYSA-N | 291.442 | 1.557 | 0 | 10 | CDAE | null | CCN(Cc1c[nH]c(=NC)s1)S(=O)(=O)C(C)(C)C | true | CCC1CCC(CC(CC)C(C)(C)C(C)(C)C)C1 | N=c1[nH]ccs1 | 291.442 | 74.9135 | 1.5569 | 4 | 1 |
CN(C[C@H]1C[C@@H]1F)S(=O)(=O)CC1(CN)CCCCC1 | 2,131,784,935 | SXPKZMAMTWAOPB-NEPJUHHUSA-N | 292.42 | 1.515 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H]1F)S(=O)(=O)CC1(CN)CCCCC1 | true | CCC1(CC(C)(C)C(C)CC2CC2C)CCCCC1 | O=S(=O)(CC1CCCCC1)NCC1CC1 | 292.42 | 73.9922 | 1.5152 | 3 | 1 |
CC[C@H]1[C@H](CO)CCN1C(=O)N[C@H](CC(=O)O)C(C)C | 2,144,966,171 | AYECOCOLKYGDOC-TUAOUCFPSA-N | 286.372 | 1.288 | 0 | 10 | CDAE | null | CC[C@H]1[C@H](CO)CCN1C(=O)N[C@H](CC(=O)O)C(C)C | true | CCC1CCC(C(C)CC(CC(C)C)C(C)C)C1CC | C1CCNC1 | 286.372 | 75.3883 | 1.2881 | 3 | 3 |
CN(C[C@@H]1C[C@H]1C(C)(C)C)C(=O)c1ccc(N)nn1 | 704,058,564 | JVEHDTOWENVJCI-VHSXEESVSA-N | 262.357 | 1.813 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]1C(C)(C)C)C(=O)c1ccc(N)nn1 | true | CC1CCC(C(C)C(C)CC2CC2C(C)(C)C)CC1 | O=C(NCC1CC1)c1cccnn1 | 262.357 | 74.4569 | 1.813 | 4 | 1 |
N[C@@H]1COC[C@H]1CC(=O)NCc1cc(F)cc(Cl)c1 | 2,138,073,178 | MNKNMLUDZSBSEN-BXKDBHETSA-N | 286.734 | 1.459 | 0 | 10 | CDAE | null | N[C@@H]1COC[C@H]1CC(=O)NCc1cc(F)cc(Cl)c1 | true | CC1CC(C)CC(CCC(C)CC2CCCC2C)C1 | O=C(CC1CCOC1)NCc1ccccc1 | 286.734 | 70.1581 | 1.4591 | 3 | 2 |
C[C@H]1[C@@H](N(C)[C@@H]2CCOC[C@@H]2F)C[C@@H]2CC[C@H]1N2 | 2,066,665,765 | FMGMSQCKGFKYQG-JJEKRJTGSA-N | 256.365 | 1.574 | 0 | 10 | CDAE | null | C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1N(C)[C@@H]1CCOC[C@@H]1F)N2 | false | CC1CCCCC1C(C)C1CC2CCC(C2)C1C | C1CC(NC2CC3CCC(C2)N3)CCO1 | 256.365 | 69.3977 | 1.5742 | 3 | 1 |
CO[C@@H]1CC[C@H](C(=O)CC2(CN)CCOCC2)C1 | 2,075,843,955 | PHWVIZHAALVZOQ-NWDGAFQWSA-N | 255.358 | 1.516 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](C(=O)CC2(CN)CCOCC2)C1 | true | CCC1CCC(C(C)CC2(CC)CCCCC2)C1 | O=C(CC1CCOCC1)C1CCCC1 | 255.358 | 69.3024 | 1.5162 | 4 | 1 |
C[C@]1(CN2C[C@@H]3CCC[C@@]3(CO)C2)CSCCO1 | 2,081,360,791 | KOYORDXEUADDFP-IHRRRGAJSA-N | 271.426 | 1.603 | 0 | 10 | CDAE | null | C[C@]1(CN2C[C@@H]3CCC[C@@]3(CO)C2)CSCCO1 | true | CCC12CCCC1CC(CC1(C)CCCCC1)C2 | C1CC2CN(CC3CSCCO3)CC2C1 | 271.426 | 74.9818 | 1.6029 | 4 | 1 |
O=C(N[C@@H](CCO)C(F)(F)F)[C@H]1COCCC1(F)F | 1,971,834,409 | RJDQQAJTMWPWQK-RQJHMYQMSA-N | 291.216 | 1.088 | 0 | 10 | CDAE | null | O=C(N[C@@H](CCO)C(F)(F)F)[C@H]1COCCC1(F)F | true | CCCC(CC(C)C1CCCCC1(C)C)C(C)(C)C | C1CCOCC1 | 291.216 | 53.5615 | 1.0877 | 3 | 2 |
CC(C)c1ncc(OCC2(N)CC2)c(C(=O)O)n1 | 2,064,796,085 | VISIXQAIEZVQCJ-UHFFFAOYSA-N | 251.286 | 1.168 | 0 | 10 | CDAE | null | CC(C)c1ncc(OCC2(N)CC2)c(C(=O)O)n1 | true | CC(C)C1CCC(CCC2(C)CC2)C(C(C)C)C1 | c1ncc(OCC2CC2)cn1 | 251.286 | 64.7277 | 1.1683 | 5 | 2 |
COC(C)(C)[C@H](N)CCN(C)C1C[C@@H](C)N(C)[C@H](C)C1 | 2,166,864,246 | RCHVJQGSZHPGJT-UMVBOHGHSA-N | 285.476 | 1.932 | 0 | 10 | CDAE | null | COC(C)(C)[C@H](N)CCN(C)C1C[C@@H](C)N(C)[C@H](C)C1 | true | CCC(C)(C)C(C)CCC(C)C1CC(C)C(C)C(C)C1 | C1CCNCC1 | 285.476 | 86.0194 | 1.9318 | 4 | 1 |
CO[C@@H](c1ccccc1)[C@H](N)Cc1cccnc1N | 167,909,307 | AUWFDEYBHZFRBI-KGLIPLIRSA-N | 257.337 | 1.921 | 0 | 10 | CDAE | null | CO[C@@H](c1ccccc1)[C@H](N)Cc1cccnc1N | true | CCC(C(C)CC1CCCCC1C)C1CCCCC1 | c1ccc(CCCc2cccnc2)cc1 | 257.337 | 76.5208 | 1.9213 | 4 | 2 |
COCCN1CC[C@@](CN)(N2CC(C)(C)CC[C@H]2C)C1 | 1,926,348,988 | LVHBNVIKRQDCIK-ZBFHGGJFSA-N | 283.46 | 1.547 | 0 | 10 | CDAE | null | COCCN1CC[C@@](CN)(N2CC(C)(C)CC[C@H]2C)C1 | true | CCCCC1CCC(CC)(C2CC(C)(C)CCC2C)C1 | C1CCN(C2CCNC2)CC1 | 283.46 | 83.9014 | 1.5465 | 4 | 1 |
COc1ncsc1[C@@H](N)[C@H](O)c1ncc(Cl)n1C | 2,036,490,867 | GHVHGGUJZBEYCP-BQBZGAKWSA-N | 288.76 | 1.272 | 0 | 10 | CDAE | null | COc1ncsc1[C@@H](N)[C@H](O)c1ncc(Cl)n1C | true | CCC1CCCC1C(C)C(C)C1CCC(C)C1C | c1c[nH]c(CCc2cncs2)n1 | 288.76 | 68.7722 | 1.272 | 7 | 2 |
CO[C@@H]1CCC[C@H]([C@@H](N)[C@H](O)C2(C)CSC2)C1 | 1,948,791,423 | QTFPOJHSURRHOU-QCNOEVLYSA-N | 259.415 | 1.633 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@H]([C@@H](N)[C@H](O)C2(C)CSC2)C1 | true | CCC1CCCC(C(C)C(C)C2(C)CCC2)C1 | C1CCC(CCC2CSC2)CC1 | 259.415 | 72.1692 | 1.6329 | 4 | 2 |
OCCc1ccccc1CN1CCCN(C2CC2)CC1 | 2,208,335,887 | MOXHCDAQHCUUPY-UHFFFAOYSA-N | 274.408 | 1.892 | 0 | 10 | CDAE | null | OCCc1ccccc1CN1CCCN(C2CC2)CC1 | true | CCCC1CCCCC1CC1CCCC(C2CC2)CC1 | c1ccc(CN2CCCN(C3CC3)CC2)cc1 | 274.408 | 81.7208 | 1.8915 | 3 | 1 |
Cc1cnc([C@@H](N)[C@@]2(O)CCC[C@H]3CC[C@H]2O3)n1C | 2,339,880,590 | HCNPHFMUDUSMAS-FMCLSXCISA-N | 265.357 | 1.191 | 0 | 10 | CDAE | null | Cc1cnc([C@@H](N)[C@@]2(O)CCC[C@H]3CC[C@H]2O3)n1C | true | CC1CCC(C(C)C2(C)CCCC3CCC2C3)C1C | c1c[nH]c(CC2CCCC3CCC2O3)n1 | 265.357 | 71.5692 | 1.19092 | 5 | 2 |
COC[C@@H](ON)C(=O)N1CCC[C@@](C)(C(F)(F)F)C1 | 2,104,961,063 | PGUOENHROYRDOQ-PSASIEDQSA-N | 284.278 | 1.083 | 0 | 10 | CDAE | null | COC[C@@H](ON)C(=O)N1CCC[C@@](C)(C(F)(F)F)C1 | true | CCCC(CC)C(C)C1CCCC(C)(C(C)(C)C)C1 | C1CCNCC1 | 284.278 | 60.9124 | 1.0827 | 4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.