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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN[C@@H]1CCC[C@@H](OC[C@@H](C)CS(C)(=O)=O)C1 | 712,755,966 | AHRPKBBCFNYYRF-JHJVBQTASA-N | 277.43 | 1.604 | 0 | 10 | CDAE | null | CCN[C@@H]1CCC[C@@H](OC[C@@H](C)CS(C)(=O)=O)C1 | true | CCCC1CCCC(CCC(C)CC(C)(C)C)C1 | C1CCCCC1 | 277.43 | 74.5475 | 1.6044 | 4 | 1 |
CCCn1cncc1[C@H](O)C(=O)c1nccc(C)n1 | 2,117,786,202 | PCJQHIOOSJFPRS-NSHDSACASA-N | 260.297 | 1.308 | 0 | 10 | CDAE | null | CCCn1cncc1[C@H](O)C(=O)c1nccc(C)n1 | true | CCCC1CCCC1C(C)C(C)C1CCCC(C)C1 | O=C(Cc1cnc[nH]1)c1ncccn1 | 260.297 | 68.5773 | 1.30782 | 6 | 1 |
C[C@H]1C[C@]1(F)C(=O)Nc1ccc(CC(=N)NO)cc1 | 2,141,404,476 | VMLJTDKSZZSZRC-ISVAXAHUSA-N | 265.288 | 1.872 | 0 | 10 | CDAE | null | C[C@H]1C[C@]1(F)C(=O)Nc1ccc(CC(=N)NO)cc1 | true | CCC(C)CC1CCC(CC(C)C2(C)CC2C)CC1 | O=C(Nc1ccccc1)C1CC1 | 265.288 | 69.0446 | 1.87177 | 3 | 4 |
NC(=S)c1nccnc1NC[C@H]1CC[C@H](C2CC2)O1 | 722,316,437 | QAALLHCPCYUJOL-NXEZZACHSA-N | 278.381 | 1.48 | 0 | 10 | CDAE | null | NC(=S)c1nccnc1NC[C@H]1CC[C@H](C2CC2)O1 | true | CC(C)C1CCCCC1CCC1CCC(C2CC2)C1 | c1cnc(NCC2CCC(C3CC3)O2)cn1 | 278.381 | 77.0281 | 1.4803 | 5 | 2 |
CCCc1nc(NC)c(C)c(N2CC[C@H](C)[C@H](N)C2)n1 | 2,173,858,834 | CUTMEFHRUIWZNR-CMPLNLGQSA-N | 277.416 | 1.953 | 0 | 10 | CDAE | null | CCCc1nc(NC)c(C)c(N2CC[C@H](C)[C@H](N)C2)n1 | true | CCCC1CC(CC)C(C)C(C2CCC(C)C(C)C2)C1 | c1cc(N2CCCCC2)ncn1 | 277.416 | 84.2801 | 1.95272 | 5 | 2 |
CCCCN1CC(O)(CNC(=O)[C@H]2CCC(F)(F)C2)C1 | 1,368,299,348 | CJUOXNPJEAJGTD-NSHDSACASA-N | 290.354 | 1.385 | 0 | 10 | CDAE | null | CCCCN1CC(O)(CNC(=O)[C@H]2CCC(F)(F)C2)C1 | true | CCCCC1CC(C)(CCC(C)C2CCC(C)(C)C2)C1 | O=C(NCC1CNC1)C1CCCC1 | 290.354 | 71.5955 | 1.3848 | 3 | 2 |
CC[C@H](CCC(F)(F)F)NC(=O)[C@@H]1CNC[C@H]1OC | 2,087,912,269 | WBWWRRPSGGENOE-OPRDCNLKSA-N | 282.306 | 1.458 | 0 | 10 | CDAE | null | CC[C@H](CCC(F)(F)F)NC(=O)[C@@H]1CNC[C@H]1OC | true | CCC(CCC(C)(C)C)CC(C)C1CCCC1CC | C1CCNC1 | 282.306 | 64.6674 | 1.4581 | 3 | 2 |
CC(C)c1nsc(C(=O)[C@]2(O)C[C@H]3CC[C@H]2NC3)n1 | 2,346,048,351 | STELDKLDXARDTE-KKFJDGPESA-N | 281.381 | 1.347 | 0 | 10 | CDAE | null | CC(C)c1nsc(C(=O)[C@]2(O)C[C@H]3CC[C@H]2NC3)n1 | true | CC(C)C1CCC(C(C)C2(C)CC3CCC2CC3)C1 | O=C(c1ncns1)C1CC2CCC1NC2 | 281.381 | 72.41 | 1.3472 | 6 | 2 |
CCC[C@@H]1C[C@@H]1CN1CC[C@H](S(=O)(=O)CC)C1 | 2,022,569,373 | WMFYUMQMSXAOKN-UPJWGTAASA-N | 259.415 | 1.932 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@@H]1CN1CC[C@H](S(=O)(=O)CC)C1 | true | CCCC1CC1CC1CCC(C(C)(C)CC)C1 | C1CCN(CC2CC2)C1 | 259.415 | 70.8108 | 1.9316 | 3 | 0 |
CCCn1nncc1[C@H](O)[C@@H](NC)c1ncccc1F | 2,191,141,904 | YSSMULNHZAUDFQ-STQMWFEESA-N | 279.319 | 1.216 | 0 | 10 | CDAE | null | CCCn1nncc1[C@H](O)[C@@H](NC)c1ncccc1F | true | CCCC1CCCC1C(C)C(CC)C1CCCCC1C | c1ccc(CCc2cnn[nH]2)nc1 | 279.319 | 71.2685 | 1.2163 | 6 | 2 |
C[C@H]1OC2(CN(C)CCCCC(=N)NO)CC1C2 | 2,072,856,147 | GALUQJQBMDQLDI-XSRFYTQQSA-N | 255.362 | 1.612 | 0 | 10 | CDAE | null | C[C@H]1OC2(CN(C)CCCCC(=N)NO)CC1C2 | true | CCC(C)CCCCC(C)CC12CC(C)C(C1)C2 | C1OC2CC1C2 | 255.362 | 69.9989 | 1.61207 | 4 | 3 |
O=C(c1cccc2cnsc12)[C@@]1(O)C[C@@H]2COC[C@@H]21 | 2,328,729,744 | YKVBOARHNHRMOP-OLUVUFQESA-N | 275.329 | 1.876 | 0 | 10 | CDAE | null | O=C(c1cccc2cnsc12)[C@@]1(O)C[C@@H]2COC[C@@H]21 | true | CC(C1CCCC2CCCC21)C1(C)CC2CCCC21 | O=C(c1cccc2cnsc12)C1CC2COCC21 | 275.329 | 71.3163 | 1.8764 | 5 | 1 |
CC(C)(O)C1CN(C(=O)C=Cc2cccc(N)c2)C1 | 2,095,959,677 | QTIFOOKBLQTQDQ-UHFFFAOYSA-N | 260.337 | 1.511 | 0 | 10 | CDAE | null | CC(C)(O)C1CN(C(=O)C=Cc2cccc(N)c2)C1 | true | CC1CCCC(CCC(C)C2CC(C(C)(C)C)C2)C1 | O=C(C=Cc1ccccc1)N1CCC1 | 260.337 | 76.2562 | 1.5113 | 3 | 2 |
CCCNCCCc1cn(CCCn2ccnc2)nn1 | 2,187,246,060 | QSPIDMGZQFKIKF-UHFFFAOYSA-N | 276.388 | 1.497 | 0 | 10 | CDAE | null | CCCNCCCc1cn(CCCn2ccnc2)nn1 | true | CCCCCCCC1CCC(CCCC2CCCC2)C1 | c1cn(CCCn2ccnn2)cn1 | 276.388 | 78.3477 | 1.4971 | 6 | 1 |
CN[C@@H](c1c(C)nn(C)c1Cl)c1ccnn1CCOC | 2,164,150,527 | VUFQZZKKRKHWME-GFCCVEGCSA-N | 297.79 | 1.534 | 0 | 10 | CDAE | null | CN[C@@H](c1c(C)nn(C)c1Cl)c1ccnn1CCOC | true | CCCCC1CCCC1C(CC)C1C(C)CC(C)C1C | c1cc(Cc2cn[nH]c2)[nH]n1 | 297.79 | 77.9607 | 1.53362 | 6 | 1 |
NCC1CC(C[C@@H]2CC[C@@H]3C[C@@H]23)(OCC(=O)O)C1 | 2,261,965,515 | SJUMARLJPHPJJJ-YPSIVMBFSA-N | 253.342 | 1.631 | 0 | 10 | CDAE | null | NCC1CC(C[C@@H]2CC[C@@H]3C[C@H]32)(OCC(=O)O)C1 | false | CCC1CC(CCC(C)C)(CC2CCC3CC32)C1 | C1CC(CC2CCC3CC23)C1 | 253.342 | 67.0352 | 1.6313 | 3 | 2 |
CN[C@H](CCn1cnnn1)C[C@@H]1CC[C@@H]1C(F)(F)F | 2,224,482,526 | DNZSLONQBQWXBP-AEJSXWLSSA-N | 277.294 | 1.63 | 0 | 10 | CDAE | null | CN[C@H](CCn1cnnn1)C[C@@H]1CC[C@@H]1C(F)(F)F | true | CCC(CCC1CCCC1)CC1CCC1C(C)(C)C | c1nnnn1CCCCC1CCC1 | 277.294 | 62.1677 | 1.6298 | 5 | 1 |
C[C@H](CN(C)[C@@H]1CCCSC1)N1CCNCC1 | 1,942,114,918 | FXBXIKLNTQMNJZ-CHWSQXEVSA-N | 257.447 | 1.108 | 0 | 10 | CDAE | null | C[C@H](CN(C)[C@@H]1CCCSC1)N1CCNCC1 | true | CC(CC(C)C1CCCCC1)C1CCCCC1 | C1CSCC(NCCN2CCNCC2)C1 | 257.447 | 76.8817 | 1.1075 | 4 | 1 |
C[C@@H]1CSCCN(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)O)C1 | 2,143,905,418 | ASWCTTXCTGKUMO-WDMOLILDSA-N | 298.408 | 1.73 | 0 | 10 | CDAE | null | C[C@@H]1CSCCN(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)O)C1 | true | CC1CCCCC(C(C)C2CCCC3CC32C(C)C)C1 | O=C(N1CCCSCC1)N1CCCC2CC21 | 298.408 | 77.8718 | 1.7304 | 3 | 1 |
CC(C)N1CC[C@@H](NC[C@H]2C[C@H]2[C@H]2C[C@H]2C)C1=O | 716,641,538 | UNFLJFXLBHNQJL-RKQHYHRCSA-N | 250.386 | 1.877 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@H](NC[C@H]2C[C@H]2[C@H]2C[C@H]2C)C1=O | true | CC(C)C1CCC(CCC2CC2C2CC2C)C1C | O=C1NCCC1NCC1CC1C1CC1 | 250.386 | 72.1247 | 1.8774 | 2 | 1 |
COC1CC(C(=O)O)(N2CC[C@H](C)C[C@@H](C)C2)C1 | 2,322,381,571 | NESUJCQOGYQATJ-QSZRKCJJSA-N | 255.358 | 1.987 | 0 | 10 | CDAE | null | COC1CC(C(=O)O)(N2CC[C@H](C)C[C@@H](C)C2)C1 | true | CCC1CC(C(C)C)(C2CCC(C)CC(C)C2)C1 | C1CCCN(C2CCC2)CC1 | 255.358 | 69.5328 | 1.9866 | 3 | 1 |
CCC[C@](O)(CC)C(=O)c1cc2n(n1)CCOC2 | 2,086,386,085 | LUUFZLWLLLDAHF-CYBMUJFWSA-N | 252.314 | 1.537 | 0 | 10 | CDAE | null | CCC[C@](O)(CC)C(=O)c1cc2n(n1)CCOC2 | true | CCCC(C)(CC)C(C)C1CC2CCCCC2C1 | c1cc2n(n1)CCOC2 | 252.314 | 66.3623 | 1.5372 | 5 | 1 |
Cc1ccc2c(c1)CN([C@@]1(CN)C[C@@H](C)N(C)C1)CC2 | 2,171,310,690 | RHXBDTICTVWXAX-RHSMWYFYSA-N | 273.424 | 1.775 | 0 | 10 | CDAE | null | Cc1ccc2c(c1)CN([C@@]1(CN)C[C@@H](C)N(C)C1)CC2 | true | CCC1(C2CCC3CCC(C)CC3C2)CC(C)C(C)C1 | c1ccc2c(c1)CCN(C1CCNC1)C2 | 273.424 | 83.7874 | 1.77462 | 3 | 1 |
CCCn1nccc1[C@H](O)C(=O)CC1[C@@H]2COC[C@@H]12 | 2,132,429,647 | MWAZNGJCOFDVBA-MJVIPROJSA-N | 264.325 | 1.178 | 0 | 10 | CDAE | null | CCCn1nccc1[C@H](O)C(=O)CC1[C@@H]2COC[C@@H]12 | true | CCCC1CCCC1C(C)C(C)CC1C2CCCC21 | O=C(Cc1ccn[nH]1)CC1C2COCC21 | 264.325 | 68.3908 | 1.1781 | 5 | 1 |
COCc1ccc(N2CC[C@@H](CO)C[C@H]2C)nc1 | 2,078,409,793 | WOYWWZSXMFOLMM-VXGBXAGGSA-N | 250.342 | 1.825 | 0 | 10 | CDAE | null | COCc1ccc(N2CC[C@@H](CO)C[C@H]2C)nc1 | true | CCCC1CCC(C2CCC(CC)CC2C)CC1 | c1ccc(N2CCCCC2)nc1 | 250.342 | 71.5678 | 1.8252 | 4 | 1 |
C[C@@H](OC[C@@H]1C[C@@H]2CC[C@H]1C2)[C@@H](CO)NC1CC1 | 2,313,400,444 | UQQDZUWHGRHWDS-DGMCESFYSA-N | 253.386 | 1.941 | 0 | 10 | CDAE | null | C[C@@H](OC[C@@H]1C[C@@H]2CC[C@H]1C2)[C@@H](CO)NC1CC1 | true | CCC(CC1CC1)C(C)CCC1CC2CCC1C2 | C(COCC1CC2CCC1C2)NC1CC1 | 253.386 | 71.3835 | 1.9406 | 3 | 2 |
CC1CC(C)(CN2C[C@H](C)S(=O)(=O)[C@H](C)C2)C1 | 1,966,398,883 | NLFXIXAIUXHOJD-UNTZMWQOSA-N | 259.415 | 1.93 | 0 | 10 | CDAE | null | CC1CC(C)(CN2C[C@@H](C)S(=O)(=O)[C@@H](C)C2)C1 | false | CC1CC(C)(CC2CC(C)C(C)(C)C(C)C2)C1 | O=S1(=O)CCN(CC2CCC2)CC1 | 259.415 | 70.7888 | 1.93 | 3 | 0 |
CN(Cc1ccnn1C1CC1)[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O | 2,332,306,248 | KTIHZLLGUBFLID-GVARAGBVSA-N | 261.369 | 1.809 | 0 | 10 | CDAE | null | CN(Cc1ccnn1C1CC1)[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O | true | CC1CC2CC1CC2C(C)CC1CCCC1C1CC1 | c1cc(CNC2CC3CCC2C3)n(C2CC2)n1 | 261.369 | 72.5908 | 1.8092 | 4 | 1 |
CCCCN[C@@]1(CO)CCCN(C(=O)CN(C)CCC)C1 | 1,673,703,069 | DPUIQNRFFOKKIL-INIZCTEOSA-N | 299.459 | 1.071 | 0 | 10 | CDAE | null | CCCCN[C@@]1(CO)CCCN(C(=O)CN(C)CCC)C1 | true | CCCCCC1(CC)CCCC(C(C)CC(C)CCC)C1 | C1CCNCC1 | 299.459 | 86.3295 | 1.0714 | 4 | 2 |
C[C@@H]1CNCCC[C@]1(C(=O)O)N(C)C[C@@H]1C[C@@H]1CF | 2,350,407,095 | UACAWQNAORUWGU-NMKXLXIOSA-N | 272.364 | 1.367 | 0 | 10 | CDAE | null | C[C@@H]1CNCCC[C@]1(C(=O)O)N(C)C[C@@H]1C[C@@H]1CF | true | CCC1CC1CC(C)C1(C(C)C)CCCCCC1C | C1CNCCC(NCC2CC2)C1 | 272.364 | 71.8365 | 1.3667 | 3 | 2 |
C[C@H](O)[C@H]1CCCN1c1cnc(C(F)(F)F)n1C | 2,219,666,602 | HSCSRGYDSXQWDO-JGVFFNPUSA-N | 263.263 | 1.789 | 0 | 10 | CDAE | null | C[C@H](O)[C@H]1CCCN1c1cnc(C(F)(F)F)n1C | true | CC(C)C1CCCC1C1CCC(C(C)(C)C)C1C | c1ncc(N2CCCC2)[nH]1 | 263.263 | 60.2588 | 1.7885 | 4 | 1 |
CCCN[C@](C)(CO)C[C@H](C)N(C)[C@@H]1CC[C@@H]1OC | 724,166,719 | VEAYNQAGNLYAFQ-XGUBFFRZSA-N | 272.433 | 1.625 | 0 | 10 | CDAE | null | CCCN[C@](C)(CO)C[C@H](C)N(C)[C@@H]1CC[C@@H]1OC | true | CCCCC(C)(CC)CC(C)C(C)C1CCC1CC | C1CCC1 | 272.433 | 79.4455 | 1.6248 | 4 | 2 |
COc1ccnc([C@H](NN)c2nc(C3CC3)ns2)c1 | 2,107,128,211 | ZCOSESWOEAUCHR-JTQLQIEISA-N | 277.353 | 1.372 | 0 | 10 | CDAE | null | COc1ccnc([C@H](NN)c2nc(C3CC3)ns2)c1 | true | CCC1CCCC(C(CC)C2CCC(C3CC3)C2)C1 | c1ccc(Cc2nc(C3CC3)ns2)nc1 | 277.353 | 71.8391 | 1.3718 | 7 | 2 |
C[C@H](CCNC(=O)C(C)(C)c1cccnc1)NCCCO | 1,267,133,366 | FCXDYRMVPWZMSD-CYBMUJFWSA-N | 293.411 | 1.226 | 0 | 10 | CDAE | null | C[C@H](CCNC(=O)C(C)(C)c1cccnc1)NCCCO | true | CCCCCC(C)CCCC(C)C(C)(C)C1CCCCC1 | c1ccncc1 | 293.411 | 84.0572 | 1.226 | 4 | 3 |
CC(C)N1CCN(c2ncc(CN)cc2Cl)CC1 | 51,396,993 | GZKHBTASUMMOLB-UHFFFAOYSA-N | 268.792 | 1.724 | 0 | 10 | CDAE | null | CC(C)N1CCN(c2ncc(CN)cc2Cl)CC1 | true | CCC1CCC(C2CCC(C(C)C)CC2)C(C)C1 | c1ccc(N2CCNCC2)nc1 | 268.792 | 76.0604 | 1.7241 | 4 | 1 |
CN=c1nc(N2C[C@@H]3CSC[C@]3(C)C2)c(F)c[nH]1 | 2,028,149,591 | NZLXMWKVBFOBLG-PELKAZGASA-N | 268.361 | 1.269 | 0 | 10 | CDAE | null | CN=c1nc(N2C[C@@H]3CSC[C@]3(C)C2)c(F)c[nH]1 | true | CCC1CCC(C)C(C2CC3CCCC3(C)C2)C1 | N=c1nc(N2CC3CSCC3C2)cc[nH]1 | 268.361 | 71.1677 | 1.2686 | 4 | 1 |
CNc1ncc(C)cc1C(=O)NCc1ccc(C)nn1 | 2,157,330,152 | CTSWOZRFWXBGLJ-UHFFFAOYSA-N | 271.324 | 1.46 | 0 | 10 | CDAE | null | CNc1ncc(C)cc1C(=O)NCc1ccc(C)nn1 | true | CCC1CCC(C)CC1C(C)CCC1CCC(C)CC1 | O=C(NCc1cccnn1)c1cccnc1 | 271.324 | 76.4599 | 1.46014 | 5 | 2 |
COc1ncc([C@@H](N)C2(CO)CCCCC2)cn1 | 2,255,414,002 | ODKMTSBEIYBZPF-LLVKDONJSA-N | 251.33 | 1.428 | 0 | 10 | CDAE | null | COc1ncc([C@@H](N)C2(CO)CCCCC2)cn1 | true | CCC1CCC(C(C)C2(CC)CCCCC2)CC1 | c1ncc(CC2CCCCC2)cn1 | 251.33 | 68.1162 | 1.4278 | 5 | 2 |
CC(C)NC(=O)CCn1c(=O)cnc2ccccc21 | 2,109,294,730 | XIZOIJMYSJVNPY-UHFFFAOYSA-N | 259.309 | 1.311 | 0 | 10 | CDAE | null | CC(C)NC(=O)CCn1c(=O)cnc2ccccc21 | true | CC(C)CC(C)CCC1C(C)CCC2CCCCC21 | O=c1cnc2ccccc2[nH]1 | 259.309 | 73.8987 | 1.3112 | 4 | 1 |
Cc1cnc([C@H](C)NC(=O)[C@H]2C[C@@H]3OCC[C@@H]3N2)s1 | 2,328,583,152 | LHOWTTYLVIZQPE-MMWGEVLESA-N | 281.381 | 1.148 | 0 | 10 | CDAE | null | Cc1cnc([C@H](C)NC(=O)[C@H]2C[C@@H]3OCC[C@@H]3N2)s1 | true | CC1CCC(C(C)CC(C)C2CC3CCCC3C2)C1 | O=C(NCc1nccs1)C1CC2OCCC2N1 | 281.381 | 73.0944 | 1.14812 | 5 | 2 |
C[C@@H]1[C@@H](C[C@H](N)[C@H](O)[C@]23CCC[C@H]2OCC3)C1(F)F | 2,328,801,904 | FLEIJGGOJGXXSC-QKFSQAGISA-N | 275.339 | 1.925 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](C[C@H](N)[C@H](O)[C@]23CCC[C@H]2OCC3)C1(F)F | true | CC(CC1C(C)C1(C)C)C(C)C12CCCC1CCC2 | C(CC1CC1)CC12CCCC1OCC2 | 275.339 | 66.8412 | 1.9251 | 3 | 2 |
C[C@@](OCCCN)(C1=CCS(=O)(=O)CC1)C1(F)CC1 | 2,276,030,557 | SMIQMRVCFGSDPM-GFCCVEGCSA-N | 291.388 | 1.358 | 0 | 10 | CDAE | null | C[C@@](OCCCN)(C1=CCS(=O)(=O)CC1)C1(F)CC1 | true | CCCCCC(C)(C1CCC(C)(C)CC1)C1(C)CC1 | O=S1(=O)CC=C(CC2CC2)CC1 | 291.388 | 72.4552 | 1.3575 | 4 | 1 |
CO[C@@H](CCN)C(=O)N[C@@H]1C[C@H]2CCCC[C@]2(C)C1 | 2,341,272,653 | XXOROKGBSMNHJW-GUIRCDHDSA-N | 268.401 | 1.825 | 0 | 10 | CDAE | null | CO[C@@H](CCN)C(=O)N[C@@H]1C[C@H]2CCCC[C@]2(C)C1 | true | CCCC(CC)C(C)CC1CC2CCCCC2(C)C1 | C1CCC2CCCC2C1 | 268.401 | 75.6981 | 1.8253 | 3 | 2 |
CCN[C@H]1CCCN(C(=O)N[C@H](C)Cn2cccn2)C1 | 2,285,522,431 | YSANVIYEPQGTAP-OLZOCXBDSA-N | 279.388 | 1.055 | 0 | 10 | CDAE | null | CCN[C@H]1CCCN(C(=O)N[C@H](C)Cn2cccn2)C1 | true | CCCC1CCCC(C(C)CC(C)CC2CCCC2)C1 | O=C(NCCn1cccn1)N1CCCCC1 | 279.388 | 78.4924 | 1.0551 | 4 | 2 |
CC(C)c1nc(S[C@@]2(C(=O)O)COCC[C@H]2C)n[nH]1 | 2,351,961,273 | AAZWDYPTLDCZQH-PELKAZGASA-N | 285.369 | 1.9 | 0 | 10 | CDAE | null | CC(C)c1nc(S[C@@]2(C(=O)O)COCC[C@H]2C)n[nH]1 | true | CC(C)C1CCC(CC2(C(C)C)CCCCC2C)C1 | c1nc(SC2CCCOC2)n[nH]1 | 285.369 | 71.2955 | 1.9 | 5 | 2 |
CCC(CC)n1ccc(CNCCOCCOC)n1 | 85,174,022 | WOUCKMTTYOVWLF-UHFFFAOYSA-N | 269.389 | 1.997 | 0 | 10 | CDAE | null | CCC(CC)n1ccc(CNCCOCCOC)n1 | true | CCCCCCCCCC1CCC(C(CC)CC)C1 | c1cn[nH]c1 | 269.389 | 76.2477 | 1.9968 | 5 | 1 |
CCOCC[S@@](=O)[C@@H](CC(C)C)C(=O)OC | 1,986,351,334 | BPCMCWYQCKDAIL-MGPLVRAMSA-N | 250.36 | 1.359 | 0 | 10 | CDAE | null | CCOCC[S@@](=O)[C@@H](CC(C)C)C(=O)OC | true | CCCCCC(C)C(CC(C)C)C(C)CC | 250.36 | 64.7614 | 1.3593 | 4 | 0 | |
CC(C)c1ocnc1C(=O)N[C@@H]1C[C@H](CN)[C@H]2C[C@@H]12 | 2,110,572,794 | MSYKAOWOVCWCQJ-GWOFURMSSA-N | 263.341 | 1.511 | 0 | 10 | CDAE | null | CC(C)c1ocnc1C(=O)N[C@@H]1C[C@H](CN)[C@H]2C[C@H]21 | false | CCC1CC(CC(C)C2CCCC2C(C)C)C2CC12 | O=C(NC1CCC2CC21)c1cocn1 | 263.341 | 70.6046 | 1.5111 | 4 | 2 |
O=C(O)c1cc(N2C(=O)[C@H]3CC[C@H]3C2=O)ccc1F | 397,029,629 | LCFKAKNFYYIVRG-OCAPTIKFSA-N | 263.224 | 1.423 | 0 | 10 | CDAE | null | O=C(O)c1cc(N2C(=O)[C@H]3CC[C@H]3C2=O)ccc1F | true | CC(C)C1CC(C2C(C)C3CCC3C2C)CCC1C | O=C1C2CCC2C(=O)N1c1ccccc1 | 263.224 | 62.0663 | 1.4233 | 3 | 1 |
Cc1nc(/C=C/C(=O)N2CCC[C@@](C)(O)C2)cs1 | 152,815,830 | IHPDAJPDPUXIFP-MUBLQREKSA-N | 266.366 | 1.838 | 0 | 10 | CDAE | null | Cc1nc(/C=C/C(=O)N2CCC[C@@](C)(O)C2)cs1 | true | CC1CCC(CCC(C)C2CCCC(C)(C)C2)C1 | O=C(C=Cc1cscn1)N1CCCCC1 | 266.366 | 72.3228 | 1.83812 | 4 | 1 |
CC(C)c1nc(N(CC(F)F)C2CC2)[nH]c(=N)n1 | 386,784,832 | KSNRAMHOOYCGHM-UHFFFAOYSA-N | 257.288 | 1.641 | 0 | 10 | CDAE | null | CC(C)c1nc(N(CC(F)F)C2CC2)[nH]c(=N)n1 | true | CC(C)CC(C1CC1)C1CC(C)CC(C(C)C)C1 | N=c1ncnc(NC2CC2)[nH]1 | 257.288 | 62.6984 | 1.64147 | 4 | 2 |
CCc1ncc(CN=[S@](C)(=O)[C@H]2CCNC2)s1 | 2,005,123,603 | RKRAKHJKXQUMJD-DYZYQPBXSA-N | 273.427 | 1.665 | 0 | 10 | CDAE | null | CCc1ncc(CN=[S@](C)(=O)[C@H]2CCNC2)s1 | true | CCC1CCC(CCC(C)(C)C2CCCC2)C1 | O=[SH](=NCc1cncs1)C1CCNC1 | 273.427 | 72.9651 | 1.6652 | 5 | 1 |
CN(C)C1CC2(C1)CN(C(=O)C[C@@H]1CCNC1(C)C)C2 | 2,164,435,197 | LIFMIWWJGQYLQN-LBPRGKRZSA-N | 279.428 | 1.317 | 0 | 10 | CDAE | null | CN(C)C1CC2(C1)CN(C(=O)C[C@@H]1CCNC1(C)C)C2 | true | CC(C)C1CC2(C1)CC(C(C)CC1CCCC1(C)C)C2 | O=C(CC1CCNC1)N1CC2(CCC2)C1 | 279.428 | 80.5277 | 1.3172 | 3 | 1 |
CCN[C@H](CN1C[C@@H](C)Oc2ncccc21)[C@@H](C)OC | 2,196,198,858 | GOFRBRVFMXNNSL-JHJVBQTASA-N | 279.384 | 1.682 | 0 | 10 | CDAE | null | CCN[C@H](CN1C[C@@H](C)Oc2ncccc21)[C@@H](C)OC | true | CCCC(CC1CC(C)CC2CCCCC21)C(C)CC | c1cnc2c(c1)NCCO2 | 279.384 | 80.4757 | 1.6819 | 5 | 1 |
CCNC1CCN(C(=O)C[C@@H]2OCC[C@H]2C)CC1 | 1,966,995,361 | ABAPYIHUVXJNSS-YPMHNXCESA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CCNC1CCN(C(=O)C[C@@H]2OCC[C@H]2C)CC1 | true | CCCC1CCC(C(C)CC2CCCC2C)CC1 | O=C(CC1CCCO1)N1CCCCC1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
Cc1nc(CNC(=O)C[C@@H]2CCCNCC2)oc1C | 1,963,008,600 | ZSLLDZAXQBKAAV-GFCCVEGCSA-N | 265.357 | 1.687 | 0 | 10 | CDAE | null | Cc1nc(CNC(=O)C[C@@H]2CCCNCC2)oc1C | true | CC(CCC1CC(C)C(C)C1)CC1CCCCCC1 | O=C(CC1CCCNCC1)NCc1ncco1 | 265.357 | 72.6514 | 1.68744 | 4 | 2 |
COc1cncc(CN2CC(C)(C)OC(C)(C)C2)n1 | 625,358,512 | MPVGSBMMKYGXOZ-UHFFFAOYSA-N | 265.357 | 1.875 | 0 | 10 | CDAE | null | COc1cncc(CN2CC(C)(C)OC(C)(C)C2)n1 | true | CCC1CCCC(CC2CC(C)(C)CC(C)(C)C2)C1 | c1cnc(CN2CCOCC2)cn1 | 265.357 | 73.104 | 1.8746 | 5 | 0 |
CC[C@H](C)CC(=O)N(C)[C@@H]1CCN(CC(=O)N2CCC2)C1 | 1,391,616,223 | LTVDSUBQXGCBPC-UONOGXRCSA-N | 295.427 | 1.188 | 0 | 10 | CDAE | null | CC[C@H](C)CC(=O)N(C)[C@@H]1CCN(CC(=O)N2CCC2)C1 | true | CCC(C)CC(C)C(C)C1CCC(CC(C)C2CCC2)C1 | O=C(CN1CCCC1)N1CCC1 | 295.427 | 82.884 | 1.1876 | 3 | 0 |
O=S(=O)(N[C@@H]1C[C@@H]2C[C@H]1[C@H]1C[C@H]21)c1ccc(CO)o1 | 2,330,306,042 | BAPIHQIXECXUKG-KQKFNCTQSA-N | 283.349 | 1.095 | 0 | 10 | CDAE | null | O=S(=O)(N[C@@H]1C[C@@H]2C[C@H]1[C@H]1C[C@H]21)c1ccc(CO)o1 | true | CCC1CCC(C(C)(C)CC2CC3CC2C2CC32)C1 | O=S(=O)(NC1CC2CC1C1CC21)c1ccco1 | 283.349 | 66.5513 | 1.0947 | 4 | 2 |
CC1(C)CC[C@H](C(=O)O)N(C2C[C@@H]3COC[C@H]3C2)C1 | 2,136,400,542 | HSIVFZMJARHRKP-NQBHXWOUSA-N | 267.369 | 1.987 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](C(=O)O)N(C2C[C@@H]3COC[C@H]3C2)C1 | true | CC(C)C1CCC(C)(C)CC1C1CC2CCCC2C1 | C1CCN(C2CC3COCC3C2)CC1 | 267.369 | 71.9658 | 1.9866 | 3 | 1 |
C[C@@H](CN)CCC(=O)N(CC(=O)O)C1CCCCC1 | 2,272,421,313 | NUIROYBFBVSDJH-LLVKDONJSA-N | 270.373 | 1.607 | 0 | 10 | CDAE | null | C[C@@H](CN)CCC(=O)N(CC(=O)O)C1CCCCC1 | true | CCC(C)CCC(C)C(CC(C)C)C1CCCCC1 | C1CCCCC1 | 270.373 | 73.6742 | 1.6073 | 3 | 2 |
O=C(COC1CCCC1)N[C@]12CCC[C@H]1OCC2 | 872,272,958 | SMRLVKIMJGHDAH-OCCSQVGLSA-N | 253.342 | 1.773 | 0 | 10 | CDAE | null | O=C(COC1CCCC1)N[C@]12CCC[C@H]1OCC2 | true | CC(CCC1CCCC1)CC12CCCC1CCC2 | O=C(COC1CCCC1)NC12CCCC1OCC2 | 253.342 | 67.2897 | 1.7734 | 3 | 1 |
C[C@@H](C(=O)NC[C@H]1CC2(CCCCC2)O1)C1CNC1 | 2,132,944,978 | VGBHFNIVJOKLDG-DGCLKSJQSA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NC[C@H]1CC2(CCCCC2)O1)C1CNC1 | true | CC(CCC1CC2(CCCCC2)C1)C(C)C1CCC1 | O=C(CC1CNC1)NCC1CC2(CCCCC2)O1 | 266.385 | 73.8394 | 1.4499 | 3 | 2 |
C[C@@H]1C[C@H](N2CCCC2)CN1CC1(O)CCSCC1 | 660,540,846 | TVJWSKHXHDHGEH-KGLIPLIRSA-N | 284.469 | 1.803 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N2CCCC2)CN1CC1(O)CCSCC1 | true | CC1CC(C2CCCC2)CC1CC1(C)CCCCC1 | C1CCN(C2CCN(CC3CCSCC3)C2)C1 | 284.469 | 81.7558 | 1.8031 | 4 | 1 |
Oc1ccc([C@@H]2NCC[C@H]2O)cc1Br | 1,952,056,910 | KDTCGNVKBKPRHE-ZJUUUORDSA-N | 258.115 | 1.55 | 0 | 10 | CDAE | null | Oc1ccc([C@@H]2NCC[C@H]2O)cc1Br | true | CC1CCC(C2CCCC2C)CC1C | c1ccc(C2CCCN2)cc1 | 258.115 | 57.1743 | 1.55 | 3 | 3 |
Cn1ncc(NC(=O)CCOC2CC2)c1Br | 1,991,997,982 | FZBJFLJFKJWAJJ-UHFFFAOYSA-N | 288.145 | 1.69 | 0 | 10 | CDAE | null | Cn1ncc(NC(=O)CCOC2CC2)c1Br | true | CC(CCCC1CC1)CC1CCC(C)C1C | O=C(CCOC1CC1)Nc1cn[nH]c1 | 288.145 | 63.1287 | 1.6902 | 4 | 1 |
COC(=O)[C@@H](N)Cc1c(Cl)cc(OC)c(OC)c1O | 260,832,337 | KFEFELNHDMORRK-QMMMGPOBSA-N | 289.715 | 1.106 | 0 | 10 | CDAE | null | COC(=O)[C@@H](N)Cc1c(Cl)cc(OC)c(OC)c1O | true | CCC(C)C(C)CC1C(C)CC(CC)C(CC)C1C | c1ccccc1 | 289.715 | 69.9162 | 1.1056 | 6 | 2 |
CCC[C@H](C(=O)O)N(C)C(=O)NC[C@@](C)(OC)C1CC1 | 2,158,405,218 | WXZFEUSFNZRTDP-BXUZGUMPSA-N | 286.372 | 1.696 | 0 | 10 | CDAE | null | CCC[C@H](C(=O)O)N(C)C(=O)NC[C@@](C)(OC)C1CC1 | true | CCCC(C(C)C)C(C)C(C)CCC(C)(CC)C1CC1 | C1CC1 | 286.372 | 75.6315 | 1.6962 | 3 | 2 |
CCN(C[C@@](O)(C(=O)O)C(F)(F)F)[C@@H]1CCSC1 | 2,050,792,038 | PVKJCOBONPBZOU-VXNVDRBHSA-N | 287.303 | 1.192 | 0 | 10 | CDAE | null | CCN(C[C@@](O)(C(=O)O)C(F)(F)F)[C@@H]1CCSC1 | true | CCC(CC(C)(C(C)C)C(C)(C)C)C1CCCC1 | C1CCSC1 | 287.303 | 61.6176 | 1.1918 | 4 | 2 |
CC1=C(C)C[C@@H](C(=O)NC[C@@H](O)CNCCF)CC1 | 1,715,593,264 | YZUUOZLACGBYHR-STQMWFEESA-N | 272.364 | 1.159 | 0 | 10 | CDAE | null | CC1=C(C)C[C@@H](C(=O)NC[C@@H](O)CNCCF)CC1 | true | CCCCCC(C)CCC(C)C1CCC(C)C(C)C1 | C1=CCCCC1 | 272.364 | 73.5762 | 1.1591 | 3 | 3 |
O=C(O)C[C@@H]1CCN1C(=O)NC[C@H]1C(F)(F)C12CCC2 | 2,165,716,618 | OMGKFPMNSZJKNM-DTWKUNHWSA-N | 288.294 | 1.68 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1CCN1C(=O)NC[C@H]1C(F)(F)C12CCC2 | true | CC(C)CC1CCC1C(C)CCC1C(C)(C)C12CCC2 | O=C(NCC1CC12CCC2)N1CCC1 | 288.294 | 65.4835 | 1.6804 | 2 | 2 |
Cn1nc(Br)c(C(=O)c2cccc(F)c2N)n1 | 2,214,738,000 | ILHGSFXHVKPAFZ-UHFFFAOYSA-N | 299.103 | 1.53 | 0 | 10 | CDAE | null | Cn1nc(Br)c(C(=O)c2cccc(F)c2N)n1 | true | CC1CC(C)C(C(C)C2CCCC(C)C2C)C1 | O=C(c1ccccc1)c1cn[nH]n1 | 299.103 | 62.9479 | 1.5299 | 5 | 1 |
CCN1CCN(C(=O)CC2(C(=O)O)CCC2)C[C@H]1C | 312,049,901 | BOKFWAJPJNMNQL-LLVKDONJSA-N | 268.357 | 1.184 | 0 | 10 | CDAE | null | CCN1CCN(C(=O)CC2(C(=O)O)CCC2)C[C@H]1C | true | CCC1CCC(C(C)CC2(C(C)C)CCC2)CC1C | O=C(CC1CCC1)N1CCNCC1 | 268.357 | 71.8258 | 1.184 | 3 | 1 |
CCOc1nccc(C(=O)[C@]23C[C@H](CN2)C3)c1F | 2,072,432,196 | SWAFCYGNWICIGI-KTLJEJPDSA-N | 250.273 | 1.554 | 0 | 10 | CDAE | null | CCOc1nccc(C(=O)[C@]23C[C@H](CN2)C3)c1F | true | CCCC1CCCC(C(C)C23CCC(C2)C3)C1C | O=C(c1ccncc1)C12CC(CN1)C2 | 250.273 | 63.1522 | 1.5541 | 4 | 1 |
CCCN(CCCO)C1(C(=O)O)CCCNCCC1 | 2,348,394,263 | PLBVJIRGQJPSJE-UHFFFAOYSA-N | 272.389 | 1.068 | 0 | 10 | CDAE | null | CCCN(CCCO)C1(C(=O)O)CCCNCCC1 | true | CCCCC(CCC)C1(C(C)C)CCCCCCC1 | C1CCCNCCC1 | 272.389 | 75.2713 | 1.0678 | 4 | 3 |
C[C@]1(CNC(=O)C(=O)NCC2CCCCC2)CCCCO1 | 929,104,446 | DQLHQSBMTUFLFG-MRXNPFEDSA-N | 296.411 | 1.758 | 0 | 10 | CDAE | null | C[C@]1(CNC(=O)C(=O)NCC2CCCCC2)CCCCO1 | true | CC(CCC1CCCCC1)C(C)CCC1(C)CCCCC1 | O=C(NCC1CCCCC1)C(=O)NCC1CCCCO1 | 296.411 | 80.8024 | 1.7583 | 3 | 2 |
CNCCCN(C)C1(C(=O)O)CCC(CSC)CC1 | 2,347,837,387 | OFKCYEVSDCTVQU-UHFFFAOYSA-N | 288.457 | 1.904 | 0 | 10 | CDAE | null | CNCCCN(C)C1(C(=O)O)CCC(CSC)CC1 | true | CCCCCC(C)C1(C(C)C)CCC(CCC)CC1 | C1CCCCC1 | 288.457 | 81.8805 | 1.9043 | 4 | 2 |
CO[C@@](C)(C[C@H](CCN)C(=O)O)c1ccccc1 | 395,014,501 | MYGAIWMWNRDGBJ-FZMZJTMJSA-N | 251.326 | 1.988 | 0 | 10 | CDAE | null | CO[C@@](C)(C[C@H](CCN)C(=O)O)c1ccccc1 | true | CCCC(CC(C)(CC)C1CCCCC1)C(C)C | c1ccccc1 | 251.326 | 70.2172 | 1.9879 | 3 | 2 |
COC[C@@](C)(CO)N(C)c1ncsc1C1CC1 | 2,304,267,692 | RCKLTCKIANUEQD-GFCCVEGCSA-N | 256.371 | 1.854 | 0 | 10 | CDAE | null | COC[C@@](C)(CO)N(C)c1ncsc1C1CC1 | true | CCCC(C)(CC)C(C)C1CCCC1C1CC1 | c1ncc(C2CC2)s1 | 256.371 | 69.8588 | 1.8541 | 5 | 1 |
O=C(c1ccc2ncsc2c1)[C@]1(O)CC[C@H]2CNC[C@@H]21 | 2,296,006,063 | LRQGBAHDHUVBQI-PGUXBMHVSA-N | 288.372 | 1.84 | 0 | 10 | CDAE | null | O=C(c1ccc2ncsc2c1)[C@]1(O)CC[C@H]2CNC[C@@H]21 | true | CC(C1CCC2CCCC2C1)C1(C)CCC2CCCC21 | O=C(c1ccc2ncsc2c1)C1CCC2CNCC21 | 288.372 | 77.984 | 1.8395 | 5 | 2 |
CO[C@@H](CNc1cc(N)nc2cc(C)nn12)C1CCC1 | 706,451,103 | NGUUKKHZXXMWJE-NSHDSACASA-N | 275.356 | 1.847 | 0 | 10 | CDAE | null | CO[C@@H](CNc1cc(N)nc2cc(C)nn12)C1CCC1 | true | CCC(CCC1CC(C)CC2CC(C)CC12)C1CCC1 | c1cc(NCCC2CCC2)n2nccc2n1 | 275.356 | 78.7641 | 1.84692 | 6 | 2 |
C[C@H]1CN(C[C@H]2Cc3ccccc32)[C@H](C(=O)O)CO1 | 2,109,536,281 | NQKYPQAMHFVDFL-SUHUHFCYSA-N | 261.321 | 1.5 | 0 | 10 | CDAE | null | C[C@H]1CN(C[C@H]2Cc3ccccc32)[C@H](C(=O)O)CO1 | true | CC1CCC(C(C)C)C(CC2CC3CCCCC32)C1 | c1ccc2c(c1)CC2CN1CCOCC1 | 261.321 | 71.2978 | 1.5002 | 3 | 1 |
Cn1ncc([C@@H](N)[C@H](O)c2c(F)ccc(F)c2F)c1F | 2,239,640,920 | OGSBXGBWLHGTFX-GHMZBOCLSA-N | 289.232 | 1.71 | 0 | 10 | CDAE | null | Cn1ncc([C@@H](N)[C@H](O)c2c(F)ccc(F)c2F)c1F | true | CC1CCC(C(C)C(C)C2C(C)CCC(C)C2C)C1C | c1ccc(CCc2cn[nH]c2)cc1 | 289.232 | 61.3702 | 1.7099 | 4 | 2 |
Cc1cc(N(CCN)CC(F)(F)F)nc(Cl)n1 | 1,999,319,146 | WWJSLHIAFLUJQO-UHFFFAOYSA-N | 268.67 | 1.766 | 0 | 10 | CDAE | null | Cc1cc(N(CCN)CC(F)(F)F)nc(Cl)n1 | true | CCCC(CC(C)(C)C)C1CC(C)CC(C)C1 | c1cncnc1 | 268.67 | 59.1014 | 1.76582 | 4 | 1 |
CCCc1nc(C)c(C(=O)NCCNC(=O)[C@H]2C[C@@H]2C)o1 | 1,736,658,922 | MKHABSNYSSPDOS-ONGXEEELSA-N | 293.367 | 1.438 | 0 | 10 | CDAE | null | CCCc1nc(C)c(C(=O)NCCNC(=O)[C@H]2C[C@@H]2C)o1 | true | CCCC1CC(C)C(C(C)CCCCC(C)C2CC2C)C1 | O=C(NCCNC(=O)C1CC1)c1cnco1 | 293.367 | 77.8489 | 1.43752 | 4 | 2 |
CC1(C)[C@@H](NC(=O)[C@@H]2C[C@@]2(C)C(F)F)CC[C@H]1N | 2,086,008,854 | WSCDBGASWNMJCM-QRIDJOKKSA-N | 260.328 | 1.91 | 0 | 10 | CDAE | null | CC1(C)[C@H](N)CC[C@@H]1NC(=O)[C@@H]1C[C@@]1(C)C(F)F | false | CC(CC1CCC(C)C1(C)C)C1CC1(C)C(C)C | O=C(NC1CCCC1)C1CC1 | 260.328 | 65.1391 | 1.9098 | 2 | 2 |
CC=CC[C@@H](N)C(=O)N1CCC(C(=O)O)(C(F)F)CC1 | 2,289,998,854 | OCZLKDQNEFZRKE-SECBINFHSA-N | 290.31 | 1.238 | 0 | 10 | CDAE | null | CC=CC[C@@H](N)C(=O)N1CCC(C(=O)O)(C(F)F)CC1 | true | CCCCC(C)C(C)C1CCC(C(C)C)(C(C)C)CC1 | C1CCNCC1 | 290.31 | 69.2932 | 1.2384 | 3 | 2 |
Cc1ccc(-n2ncc(CN3CCOCC3)c2N)cc1 | 58,083,607 | JWYFJVVHSNANQK-UHFFFAOYSA-N | 272.352 | 1.595 | 0 | 10 | CDAE | null | Cc1ccc(-n2ncc(CN3CCOCC3)c2N)cc1 | true | CC1CCC(C2CCC(CC3CCCCC3)C2C)CC1 | c1ccc(-n2cc(CN3CCOCC3)cn2)cc1 | 272.352 | 78.8094 | 1.59512 | 5 | 1 |
NC[C@H]([C@H]1C[C@H]2CC[C@H]1C2)N1CC2(CC=CCO2)C1 | 2,094,985,085 | LNEULVZYGBQAEC-ZQDZILKHSA-N | 262.397 | 1.781 | 0 | 10 | CDAE | null | NC[C@H]([C@H]1C[C@H]2CC[C@H]1C2)N1CC2(CC=CCO2)C1 | true | CCC(C1CC2(CCCCC2)C1)C1CC2CCC1C2 | C1=CCC2(CN(CC3CC4CCC3C4)C2)OC1 | 262.397 | 75.7934 | 1.7808 | 3 | 1 |
C[C@H]1COCCN1CCOc1c(N)ccc(F)c1F | 2,269,931,245 | CPJMXRMNJRLCJK-VIFPVBQESA-N | 272.295 | 1.647 | 0 | 10 | CDAE | null | C[C@H]1COCCN1CCOc1c(N)ccc(F)c1F | true | CC1CCCCC1CCCC1C(C)CCC(C)C1C | c1ccc(OCCN2CCOCC2)cc1 | 272.295 | 68.1194 | 1.6465 | 4 | 1 |
NC1=C=C(N[C@H]2[CH-][CH-]CC2)C(Br)=C=N1 | 725,452,662 | YVTCJQIFDGVVCP-ZETCQYMHSA-N | 252.115 | 1.392 | 0 | 10 | CDAE | null | NC1=C=C(N[C@H]2[CH-][CH-]CC2)C(Br)=C=N1 | true | CC1CCC(C)C(CC2CCCC2)C1 | C1=CC(NC2[CH-][CH-]CC2)=C=CN=1 | 252.115 | 59.3591 | 1.39198 | 3 | 2 |
N[C@@H](Cc1ncns1)C(=O)c1ccc(Cl)cn1 | 2,213,551,861 | KFQSQNSGQMPTEV-ZETCQYMHSA-N | 268.729 | 1.339 | 0 | 10 | CDAE | null | N[C@@H](Cc1ncns1)C(=O)c1ccc(Cl)cn1 | true | CC1CCC(C(C)C(C)CC2CCCC2)CC1 | O=C(CCc1ncns1)c1ccccn1 | 268.729 | 65.1659 | 1.3392 | 6 | 1 |
COCc1ccccc1[C@@H](O)C(=O)[C@H]1CCCCN1 | 2,091,045,660 | XEPKDZXMGVJWFI-ZIAGYGMSSA-N | 263.337 | 1.578 | 0 | 10 | CDAE | null | COCc1ccccc1[C@@H](O)C(=O)[C@H]1CCCCN1 | true | CCCC1CCCCC1C(C)C(C)C1CCCCC1 | O=C(Cc1ccccc1)C1CCCCN1 | 263.337 | 72.7635 | 1.5776 | 4 | 2 |
COc1cc(C(=O)CCNCc2ccccc2)ncn1 | 1,954,357,256 | LPEKDNSLTVAGTE-UHFFFAOYSA-N | 271.32 | 1.848 | 0 | 10 | CDAE | null | COc1cc(C(=O)CCNCc2ccccc2)ncn1 | true | CCC1CCCC(C(C)CCCCC2CCCCC2)C1 | O=C(CCNCc1ccccc1)c1ccncn1 | 271.32 | 75.6802 | 1.8478 | 5 | 1 |
C[C@@]1(CCO)CCN1C(=O)c1cccc(OCCN)c1 | 2,205,516,675 | MYZOOEPJGMPKLU-HNNXBMFYSA-N | 278.352 | 1.011 | 0 | 10 | CDAE | null | C[C@@]1(CCO)CCN1C(=O)c1cccc(OCCN)c1 | true | CCCCC1CCCC(C(C)C2CCC2(C)CCC)C1 | O=C(c1ccccc1)N1CCC1 | 278.352 | 76.7527 | 1.0111 | 4 | 2 |
COC(=O)CC1(NC(=O)[C@@H](C)N2CCCCCC2)CC1 | 517,944,377 | MJJBZIRLQQHEFS-GFCCVEGCSA-N | 282.384 | 1.463 | 0 | 10 | CDAE | null | COC(=O)CC1(NC(=O)[C@@H](C)N2CCCCCC2)CC1 | true | CCC(C)CC1(CC(C)C(C)C2CCCCCC2)CC1 | O=C(CN1CCCCCC1)NC1CC1 | 282.384 | 76.2437 | 1.4628 | 4 | 1 |
COc1nc(C(=O)c2cn(C)nc2C(F)F)co1 | 2,327,622,389 | XRUKPZVPTMMRKG-UHFFFAOYSA-N | 257.196 | 1.585 | 0 | 10 | CDAE | null | COc1nc(C(=O)c2cn(C)nc2C(F)F)co1 | true | CCC1CCC(C(C)C2CC(C)CC2C(C)C)C1 | O=C(c1cn[nH]c1)c1cocn1 | 257.196 | 54.6525 | 1.5853 | 6 | 0 |
CN[C@H](COC1C[C@@H](C)S(=O)(=O)[C@H](C)C1)C1(F)CC1 | 2,352,651,464 | XTKAWRSPJQAYMB-CKYFFXLPSA-N | 293.404 | 1.447 | 0 | 10 | CDAE | null | CN[C@H](COC1C[C@@H](C)S(=O)(=O)[C@H](C)C1)C1(F)CC1 | true | CCC(CCC1CC(C)C(C)(C)C(C)C1)C1(C)CC1 | O=S1(=O)CCC(OCCC2CC2)CC1 | 293.404 | 72.7385 | 1.4473 | 4 | 1 |
CN(Cc1ncon1)C[C@@H]1[C@@H](N)C(C)(C)OC1(C)C | 2,104,163,673 | JBWQUQGLSCTYSE-MWLCHTKSSA-N | 268.361 | 1.032 | 0 | 10 | CDAE | null | CN(Cc1ncon1)C[C@@H]1[C@@H](N)C(C)(C)OC1(C)C | true | CC(CC1CCCC1)CC1C(C)C(C)(C)CC1(C)C | c1nc(CNCC2CCOC2)no1 | 268.361 | 71.3404 | 1.0323 | 6 | 1 |
CCCN=c1cc(CN2CCOC(F)(F)C2)nc(C)[nH]1 | 2,193,792,239 | RMJINDDQYGWPDW-UHFFFAOYSA-N | 286.326 | 1.454 | 0 | 10 | CDAE | null | CCCN=c1cc(CN2CCOC(F)(F)C2)nc(C)[nH]1 | true | CCCCC1CC(C)CC(CC2CCCC(C)(C)C2)C1 | N=c1cc(CN2CCOCC2)nc[nH]1 | 286.326 | 70.2217 | 1.45382 | 4 | 1 |
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