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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCSCCN1CN[C@H](c2ccccc2)C1=O | 384,091,360 | YXTHSWCUCNHOBZ-GFCCVEGCSA-N | 250.367 | 1.87 | 0 | 10 | CDAE | null | CCSCCN1CN[C@H](c2ccccc2)C1=O | true | CCCCCC1CCC(C2CCCCC2)C1C | O=C1NCNC1c1ccccc1 | 250.367 | 71.8977 | 1.8701 | 3 | 1 |
O=C(O)[C@@H]1CC=CCN1C(=O)N1CCC[C@@H](F)C1 | 2,051,177,471 | BHXQMDTYEDYZCV-ZJUUUORDSA-N | 256.277 | 1.255 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CC=CCN1C(=O)N1CCC[C@@H](F)C1 | true | CC1CCCC(C(C)C2CCCCC2C(C)C)C1 | O=C(N1CC=CCC1)N1CCCCC1 | 256.277 | 62.9858 | 1.2554 | 2 | 1 |
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1 | 2,236,982,783 | ZVMYZCPMJPYBOQ-XZDWHSDYSA-N | 272.392 | 1.64 | 0 | 10 | CDAE | null | N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C=C[C@@H]2C1 | false | CC1C2CCC(C2)C1C(C)C1CC2C3CCC(C3)C2C1 | O=C(C1CC2CCC1C2)N1CC2C3C=CC(C3)C2C1 | 272.392 | 76.5934 | 1.6403 | 2 | 1 |
C[C@H]1CCCN1C(=O)N1C[C@H]2CC[C@@](C(=O)O)(C2)C1 | 2,114,478,945 | YGFBEZYJTITIGW-COPLHBTASA-N | 266.341 | 1.777 | 0 | 10 | CDAE | null | C[C@H]1CCCN1C(=O)N1C[C@H]2CC[C@@](C(=O)O)(C2)C1 | true | CC1CCCC1C(C)C1CC2CCC(C(C)C)(C2)C1 | O=C(N1CCCC1)N1CC2CCC(C2)C1 | 266.341 | 69.7808 | 1.7774 | 2 | 1 |
C[C@@H]1C[C@]1(C)[C@@H](CN)N(C)CC12CCN(CC1)C2 | 714,650,975 | CBJRWMOEDPLMMK-MCIONIFRSA-N | 251.418 | 1.387 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)[C@@H](CN)N(C)CC12CCN(CC1)C2 | true | CCC(C(C)CC12CCC(CC1)C2)C1(C)CC1C | C1CC1CNCC12CCN(CC1)C2 | 251.418 | 75.4674 | 1.3874 | 3 | 1 |
N[C@@H](CC(=O)N[C@H]1C[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1)C1CC1 | 2,117,879,594 | VAJGZRORSBAGKZ-BSCCGWMCSA-N | 264.369 | 1.186 | 0 | 10 | CDAE | null | N[C@@H](CC(=O)N[C@@H]1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1)C1CC1 | false | CC(CC1CC2C3CCC(C3)C2C1)CC(C)C1CC1 | O=C(CCC1CC1)NC1CC2C3CCC(O3)C2C1 | 264.369 | 71.3561 | 1.186 | 3 | 2 |
O=C(N[C@H](CO)CC1CCCC1)[C@@H]1[C@@H]2CCCN[C@H]21 | 1,926,760,324 | NSLKHSCPSGEHTA-IGQOVBAYSA-N | 266.385 | 1.042 | 0 | 10 | CDAE | null | O=C(N[C@H](CO)CC1CCCC1)[C@@H]1[C@@H]2CCCN[C@H]21 | true | CCC(CC1CCCC1)CC(C)C1C2CCCCC21 | O=C(NCCC1CCCC1)C1C2CCCNC21 | 266.385 | 73.5962 | 1.0418 | 3 | 3 |
CC[C@H]1CN(C(=O)Nc2cnn(CC)c2)[C@@H](CC)CN1 | 2,193,336,152 | YKYIQOKUPPMPDL-AAEUAGOBSA-N | 279.388 | 1.897 | 0 | 10 | CDAE | null | CC[C@H]1CN(C(=O)Nc2cnn(CC)c2)[C@@H](CC)CN1 | true | CCC1CCC(CC(C)C2CC(CC)CCC2CC)C1 | O=C(Nc1cn[nH]c1)N1CCNCC1 | 279.388 | 79.7864 | 1.8973 | 4 | 2 |
CC[C@@](C)(OC)C(=O)N[C@@H](CC(=O)O)CC(C)C | 1,966,707,215 | PWGBLKIZDIUAHY-ZWNOBZJWSA-N | 259.346 | 1.807 | 0 | 10 | CDAE | null | CC[C@@](C)(OC)C(=O)N[C@@H](CC(=O)O)CC(C)C | true | CCC(C)(CC)C(C)CC(CC(C)C)CC(C)C | 259.346 | 69.3435 | 1.8071 | 3 | 2 | |
CNc1nc(N(C)CC2CC(O)C2)cc(C(F)(F)F)n1 | 162,120,357 | XELMEBOXLOEQQJ-UHFFFAOYSA-N | 290.289 | 1.744 | 0 | 10 | CDAE | null | CNc1nc(N(C)CC2CC(O)C2)cc(C(F)(F)F)n1 | true | CCC1CC(C(C)CC2CC(C)C2)CC(C(C)(C)C)C1 | c1cc(NCC2CCC2)ncn1 | 290.289 | 68.5815 | 1.7442 | 5 | 2 |
N[C@@H]1CCO[C@H](CCN2CCO[C@@H](C3CCCC3)C2)C1 | 2,187,925,175 | BESCFPSARQUTHW-BZUAXINKSA-N | 282.428 | 1.774 | 0 | 10 | CDAE | null | N[C@@H]1CCO[C@H](CCN2CCO[C@@H](C3CCCC3)C2)C1 | true | CC1CCCC(CCC2CCCC(C3CCCC3)C2)C1 | C1CCC(CCN2CCOC(C3CCCC3)C2)OC1 | 282.428 | 79.7044 | 1.7738 | 4 | 1 |
CS[C@@H]1CCN(C(=O)[C@@]2(C)COCCN2)C2(CC2)C1 | 2,335,481,027 | OGHVEBOBXOJXGE-DGCLKSJQSA-N | 284.425 | 1.252 | 0 | 10 | CDAE | null | CS[C@@H]1CCN(C(=O)[C@@]2(C)COCCN2)C2(CC2)C1 | true | CCC1CCC(C(C)C2(C)CCCCC2)C2(CC2)C1 | O=C(C1COCCN1)N1CCCCC12CC2 | 284.425 | 77.4417 | 1.2515 | 4 | 1 |
CCOC(=O)c1cc(NC[C@@H]2CNC[C@@H]2C)ccc1N | 2,191,742,415 | DDFNXYSZFIMQGC-QWRGUYRKSA-N | 277.368 | 1.713 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(NC[C@@H]2CNC[C@@H]2C)ccc1N | true | CCCC(C)C1CC(CCC2CCCC2C)CCC1C | c1ccc(NCC2CCNC2)cc1 | 277.368 | 80.8243 | 1.7129 | 5 | 3 |
COC[C@@H](OC(=O)c1cc(O)ccc1N)C(C)C | 404,160,235 | YMJZWCMYZPBJIV-GFCCVEGCSA-N | 253.298 | 1.802 | 0 | 10 | CDAE | null | COC[C@@H](OC(=O)c1cc(O)ccc1N)C(C)C | true | CCCC(CC(C)C1CC(C)CCC1C)C(C)C | c1ccccc1 | 253.298 | 68.4367 | 1.8022 | 5 | 2 |
CCN=c1[nH]nc(C(=O)N2C[C@@]3(C)CC[C@@]2(C)C3)s1 | 2,271,984,836 | XLKADTVJZUCXBZ-STQMWFEESA-N | 280.397 | 1.797 | 0 | 10 | CDAE | null | CCN=c1[nH]nc(C(=O)N2C[C@@]3(C)CC[C@@]2(C)C3)s1 | true | CCCC1CCC(C(C)C2CC3(C)CCC2(C)C3)C1 | N=c1[nH]nc(C(=O)N2CC3CCC2C3)s1 | 280.397 | 73.9682 | 1.7965 | 4 | 1 |
CN[C@@](C)(CN1CCC[C@H]2CCCC[C@H]21)C(N)=O | 226,133,203 | LYQWTZIDULPYJZ-BZPMIXESSA-N | 253.39 | 1.104 | 0 | 10 | CDAE | null | CN[C@@](C)(CN1CCC[C@H]2CCCC[C@H]21)C(N)=O | true | CCC(C)(CC1CCCC2CCCCC21)C(C)C | C1CCC2NCCCC2C1 | 253.39 | 73.2121 | 1.1044 | 3 | 2 |
CCCN1CC[C@H]([C@@H](N)c2ccccc2)S1(=O)=O | 2,029,066,299 | KPOFWRYFYONJKF-OLZOCXBDSA-N | 268.382 | 1.501 | 0 | 10 | CDAE | null | CCCN1CC[C@H]([C@@H](N)c2ccccc2)S1(=O)=O | true | CCCC1CCC(C(C)C2CCCCC2)C1(C)C | O=S1(=O)NCCC1Cc1ccccc1 | 268.382 | 72.5592 | 1.5005 | 3 | 1 |
CN(C[C@H](N)C1CCCC1)C(=O)[C@H]1[C@H]2COCC[C@H]21 | 2,111,296,751 | KROUTJIKZPEABB-ZOBORPQBSA-N | 266.385 | 1.245 | 0 | 10 | CDAE | null | CN(C[C@H](N)C1CCCC1)C(=O)[C@@H]1[C@@H]2CCOC[C@@H]21 | false | CC(CC(C)C(C)C1C2CCCCC21)C1CCCC1 | O=C(NCCC1CCCC1)C1C2CCOCC21 | 266.385 | 73.4764 | 1.2448 | 3 | 1 |
O=C(O)[C@]1(CO)CCCN1C[C@@H]1CCCSC1 | 2,022,970,243 | QCJFKKDLOQLLAJ-CMPLNLGQSA-N | 259.371 | 1.041 | 0 | 10 | CDAE | null | O=C(O)[C@]1(CO)CCCN1C[C@@H]1CCCSC1 | true | CCC1(C(C)C)CCCC1CC1CCCCC1 | C1CSCC(CN2CCCC2)C1 | 259.371 | 68.3086 | 1.0411 | 4 | 2 |
Cn1nc(Cl)c([C@@H](O)c2cc(C(F)(F)F)n(C)n2)n1 | 2,227,480,928 | IYJNNNKDNOGHTC-ZETCQYMHSA-N | 295.652 | 1.303 | 0 | 10 | CDAE | null | Cn1nc(Cl)c([C@@H](O)c2cc(C(F)(F)F)n(C)n2)n1 | true | CC1CC(C)C(C(C)C2CC(C)C(C(C)(C)C)C2)C1 | c1cc(Cc2cn[nH]n2)n[nH]1 | 295.652 | 58.2848 | 1.3025 | 6 | 1 |
C[C@@H]1C[C@@H](C)N(c2nc(F)ncc2N)C[C@@H]1CN | 2,071,657,932 | HAKUDKPLBZTBNE-HLTSFMKQSA-N | 253.325 | 1.008 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)N(c2nc(F)ncc2N)C[C@@H]1CN | true | CCC1CC(C2CC(C)CCC2C)C(C)CC1C | c1cc(N2CCCCC2)ncn1 | 253.325 | 69.5358 | 1.0075 | 5 | 2 |
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CN1C[C@@H](O)C[C@H]1CO | 2,029,167,915 | DYFBPNKZVCGCKC-PEDHHIEDSA-N | 253.386 | 1.486 | 0 | 10 | CDAE | null | CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CN1C[C@@H](O)C[C@H]1CO | true | CCC1CC(C)CC1CC1C2CCC(C2)C1(C)C | C1CCN(CC2CC3CCC2C3)C1 | 253.386 | 71.1726 | 1.4862 | 3 | 2 |
C[C@H]1C[C@H](Cn2cc([C@@H]3CCCN3)nn2)C[C@@H](C)O1 | 1,888,044,726 | KDTOQYUKFSJPQV-RNJOBUHISA-N | 264.373 | 1.906 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](Cn2cc([C@@H]3CCCN3)nn2)C[C@H](C)O1 | false | CC1CC(C)CC(CC2CCC(C3CCCC3)C2)C1 | c1c(C2CCCN2)nnn1CC1CCOCC1 | 264.373 | 72.7327 | 1.9062 | 5 | 1 |
C[C@@H]1OC[C@](O)(C(=O)c2ccnn2C(F)F)[C@@H]1C | 2,321,444,555 | OYRFTZMMZSLZLJ-PTZCXBDSSA-N | 260.24 | 1.247 | 0 | 10 | CDAE | null | C[C@@H]1OC[C@](O)(C(=O)c2ccnn2C(F)F)[C@@H]1C | true | CC(C)C1CCCC1C(C)C1(C)CCC(C)C1C | O=C(c1ccn[nH]1)C1CCOC1 | 260.24 | 57.3383 | 1.2468 | 5 | 1 |
CCN(C)c1cc([C@H](NC)[C@]23C[C@](C)(CO2)C3)ncn1 | 2,205,176,404 | CXGAMQRHKSLASW-SOUVJXGZSA-N | 276.384 | 1.762 | 0 | 10 | CDAE | null | CCN(C)c1cc([C@H](NC)[C@]23C[C@](C)(CO2)C3)ncn1 | true | CCC(C)C1CCCC(C(CC)C23CCC(C)(C2)C3)C1 | c1cc(CC23CC(CO2)C3)ncn1 | 276.384 | 78.8007 | 1.7623 | 5 | 1 |
CC1CCC(S(=O)(=O)NC[C@@H]2[C@H]3CCNC[C@@H]32)CC1 | 2,138,813,192 | OZVZGDQTXGTAHJ-DMTXQYTPSA-N | 286.441 | 1.34 | 0 | 10 | CDAE | null | CC1CCC(S(=O)(=O)NC[C@@H]2[C@H]3CCNC[C@@H]32)CC1 | true | CC1CCC(C(C)(C)CCC2C3CCCCC32)CC1 | O=S(=O)(NCC1C2CCNCC21)C1CCCCC1 | 286.441 | 76.2992 | 1.34 | 3 | 2 |
C[C@]1(C(F)F)C[C@@H]1CNC(=O)N1CC[C@]1(C)C(=O)O | 2,120,896,609 | PEILNBQEDBWGKJ-VSYUYLJXSA-N | 276.283 | 1.536 | 0 | 10 | CDAE | null | C[C@]1(C(F)F)C[C@@H]1CNC(=O)N1CC[C@]1(C)C(=O)O | true | CC(CCC1CC1(C)C(C)C)C1CCC1(C)C(C)C | O=C(NCC1CC1)N1CCC1 | 276.283 | 62.9805 | 1.5363 | 2 | 2 |
CC(C)C[C@H]1CN(C[C@@H]2CO[C@H](CN)C2)CCO1 | 2,308,341,274 | ZHICAFHRMSOCTN-RDBSUJKOSA-N | 256.39 | 1.097 | 0 | 10 | CDAE | null | CC(C)C[C@H]1CN(C[C@@H]2CO[C@H](CN)C2)CCO1 | true | CCC1CCC(CC2CCCC(CC(C)C)C2)C1 | C1CN(CC2CCOC2)CCO1 | 256.39 | 72.5364 | 1.0971 | 4 | 1 |
C[C@@H]1OCC[C@@H]1CC(=O)N[C@H]1CC[C@H](N)C1(C)C | 2,086,016,638 | QZIKEQVOKFJASR-USZNOCQGSA-N | 254.374 | 1.434 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1CC(=O)N[C@H]1CC[C@H](N)C1(C)C | true | CC(CC1CCCC1C)CC1CCC(C)C1(C)C | O=C(CC1CCOC1)NC1CCCC1 | 254.374 | 71.0591 | 1.4336 | 3 | 2 |
CSCC[C@@H](NC(=O)NC[C@H]1CC=CCC1)C(=O)O | 45,648,699 | UZSJPXBYXYPAMQ-WDEREUQCSA-N | 286.397 | 1.848 | 0 | 10 | CDAE | null | CSCC[C@@H](NC(=O)NC[C@H]1CC=CCC1)C(=O)O | true | CCCCC(CC(C)CCC1CCCCC1)C(C)C | C1=CCCCC1 | 286.397 | 77.4382 | 1.8482 | 3 | 3 |
N[C@H]1CN(C(=O)C2CCC(F)CC2)[C@]2(CCCOC2)C1 | 1,973,788,224 | VVNWFDNIYKUCNJ-UJFKTDLFSA-N | 284.375 | 1.624 | 0 | 10 | CDAE | null | N[C@H]1CN(C(=O)C2CCC(F)CC2)[C@]2(CCCOC2)C1 | true | CC1CCC(C(C)C2CC(C)CC23CCCCC3)CC1 | O=C(C1CCCCC1)N1CCCC12CCCOC2 | 284.375 | 73.9434 | 1.6235 | 3 | 1 |
Cc1nc(C)n(CCN(C)Cc2cccnc2O)n1 | 2,272,816,156 | PIUMJLKPONSZSX-UHFFFAOYSA-N | 261.329 | 1.128 | 0 | 10 | CDAE | null | Cc1nc(C)n(CCN(C)Cc2cccnc2O)n1 | true | CC(CCC1CC(C)CC1C)CC1CCCCC1C | c1cncc(CNCCn2cncn2)c1 | 261.329 | 71.7318 | 1.12754 | 6 | 1 |
CCC1(O[C@@H](CN)c2ccc(OC)cc2)COC1 | 2,260,092,520 | UJMMIHREDANTJD-ZDUSSCGKSA-N | 251.326 | 1.891 | 0 | 10 | CDAE | null | CCC1(O[C@@H](CN)c2ccc(OC)cc2)COC1 | true | CCC1CCC(C(CC)CC2(CC)CCC2)CC1 | c1ccc(COC2COC2)cc1 | 251.326 | 69.7154 | 1.8906 | 4 | 1 |
COC[C@@]1(C)CCCN1CCN1CC(C)(C)OC1=O | 2,139,847,176 | ZWSVLBVZMTXNAH-CQSZACIVSA-N | 270.373 | 1.718 | 0 | 10 | CDAE | null | COC[C@@]1(C)CCCN1CCN1CC(C)(C)OC1=O | true | CCCC1(C)CCCC1CCC1CC(C)(C)CC1C | O=C1OCCN1CCN1CCCC1 | 270.373 | 73.221 | 1.7181 | 4 | 0 |
C[C@H]1CN(CCn2cccn2)C[C@@H]1CNC(C)(C)C | 2,113,126,231 | LOWCWCKUFDHECU-KBPBESRZSA-N | 264.417 | 1.839 | 0 | 10 | CDAE | null | C[C@H]1CN(CCn2cccn2)C[C@@H]1CNC(C)(C)C | true | CC1CC(CCC2CCCC2)CC1CCC(C)(C)C | c1cnn(CCN2CCCC2)c1 | 264.417 | 79.0767 | 1.8391 | 4 | 1 |
CCO[C@H]1COCC[C@@H]1NCC1(COC)CC(F)(F)C1 | 2,295,614,566 | OIJOBNNIZPVQCQ-RYUDHWBXSA-N | 293.354 | 1.832 | 0 | 10 | CDAE | null | CCO[C@H]1COCC[C@@H]1NCC1(COC)CC(F)(F)C1 | true | CCCC1CCCCC1CCC1(CCC)CC(C)(C)C1 | C1CC(CNC2CCOCC2)C1 | 293.354 | 71.1307 | 1.8319 | 4 | 1 |
N[C@@H]1CCC[C@@H]1CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)O)C2 | 2,160,888,333 | CBMOJKSFDGYLPN-OBPIAQAESA-N | 280.368 | 1.073 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H]1CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)O)C2 | true | CC(C)C1CC2CC(C(C)CC3CCCC3C)CC1C2 | O=C(CC1CCCC1)N1CC2CCC(C2)C1 | 280.368 | 73.8532 | 1.0731 | 3 | 2 |
Cc1nnsc1CNC(=O)[C@@H](C)CCC[C@@H](C)N | 384,262,326 | PQRKBYULJKSSMN-DTWKUNHWSA-N | 270.402 | 1.616 | 0 | 10 | CDAE | null | Cc1nnsc1CNC(=O)[C@@H](C)CCC[C@@H](C)N | true | CC(C)CCCC(C)C(C)CCC1CCCC1C | c1csnn1 | 270.402 | 73.1571 | 1.61632 | 5 | 2 |
CCN[C@H](CCCC[C@H]1CCOC1)CN1CCOCC1 | 2,196,592,629 | RDIMOVZRBLYGCA-JKSUJKDBSA-N | 284.444 | 1.894 | 0 | 10 | CDAE | null | CCN[C@H](CCCC[C@H]1CCOC1)CN1CCOCC1 | true | CCCC(CCCCC1CCCC1)CC1CCCCC1 | C(CCCN1CCOCC1)CCC1CCOC1 | 284.444 | 82.1177 | 1.8936 | 4 | 1 |
CCc1cccc(C)c1N=[S@@](N)(=O)N1CCOCC1 | 2,097,970,662 | VKPMSVLRYVQWTL-LJQANCHMSA-N | 283.397 | 1.778 | 0 | 10 | CDAE | null | CCc1cccc(C)c1N=[S@@](N)(=O)N1CCOCC1 | true | CCC1CCCC(C)C1CC(C)(C)C1CCCCC1 | O=[SH](=Nc1ccccc1)N1CCOCC1 | 283.397 | 77.3668 | 1.77782 | 3 | 1 |
CC(C)(C)OC(=O)[C@@H]1CCCCN1S(C)(=O)=O | 94,755,551 | BTRDNGFCKLZAMX-VIFPVBQESA-N | 263.359 | 1.142 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)[C@@H]1CCCCN1S(C)(=O)=O | true | CC(CC(C)(C)C)C1CCCCC1C(C)(C)C | C1CCNCC1 | 263.359 | 65.0338 | 1.1422 | 4 | 0 |
O=C(c1ccnn1CC1CCC1)[C@@H]1[C@@H]2CCCN[C@@H]21 | 2,094,634,261 | SPKMITHAHPKHAD-YUTCNCBUSA-N | 259.353 | 1.864 | 0 | 10 | CDAE | null | O=C(c1ccnn1CC1CCC1)[C@@H]1[C@@H]2CCCN[C@@H]21 | true | CC(C1CCCC1CC1CCC1)C1C2CCCCC21 | O=C(c1ccnn1CC1CCC1)C1C2CCCNC21 | 259.353 | 71.9032 | 1.8639 | 4 | 1 |
Cc1nc(NC(=O)C[C@@](C)(N)C2CC2)sc1C(=O)O | 2,129,333,756 | NRJBFKCRDVYKGS-GFCCVEGCSA-N | 283.353 | 1.606 | 0 | 10 | CDAE | null | Cc1nc(NC(=O)C[C@@](C)(N)C2CC2)sc1C(=O)O | true | CC(CC1CC(C)C(C(C)C)C1)CC(C)(C)C1CC1 | O=C(CCC1CC1)Nc1nccs1 | 283.353 | 72.3734 | 1.60572 | 5 | 3 |
CC[C@H](NC(=O)c1cn(C)nc1CN)C(C)(F)F | 2,059,365,515 | IUCJPZQPSHISPU-VIFPVBQESA-N | 260.288 | 1.042 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)c1cn(C)nc1CN)C(C)(F)F | true | CCC1CC(C)CC1C(C)CC(CC)C(C)(C)C | c1cn[nH]c1 | 260.288 | 63.2656 | 1.0424 | 4 | 2 |
CCN[C@@H]1[C@H](CN2CCC[C@@H]2C(C)(C)O)COC1(C)C | 708,285,706 | JWVZPZMYIHHELV-MGPQQGTHSA-N | 284.444 | 1.625 | 0 | 10 | CDAE | null | CCN[C@@H]1[C@H](CN2CCC[C@@H]2C(C)(C)O)COC1(C)C | true | CCCC1C(CC2CCCC2C(C)(C)C)CCC1(C)C | C1CCN(CC2CCOC2)C1 | 284.444 | 81.8785 | 1.6248 | 4 | 2 |
N[C@@H]1CC[C@@H]1C(=O)Nc1ccccc1-n1ccnc1 | 2,140,949,096 | PNDRBQNTHMBDBH-WDEREUQCSA-N | 256.309 | 1.548 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@@H]1C(=O)Nc1ccccc1-n1ccnc1 | true | CC1CCC1C(C)CC1CCCCC1C1CCCC1 | O=C(Nc1ccccc1-n1ccnc1)C1CCC1 | 256.309 | 72.8931 | 1.5481 | 4 | 2 |
Nc1csc(S(=O)(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3C2)c1 | 382,831,825 | BQBROXUKOXKKBD-QSFUFRPTSA-N | 296.417 | 1.773 | 0 | 10 | CDAE | null | Nc1csc(S(=O)(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3C2)c1 | true | CC1CCC(C(C)(C)C2CC3C4CCC(C4)C3C2)C1 | O=S(=O)(c1cccs1)N1CC2C3C=CC(C3)C2C1 | 296.417 | 75.2072 | 1.7729 | 4 | 1 |
CCCN1C[C@H](O)[C@H](NC[C@@H]2CC(F)(F)C23CCC3)C1 | 2,280,898,783 | CDNULZMSXARSHF-XQQFMLRXSA-N | 288.382 | 1.857 | 0 | 10 | CDAE | null | CCCN1C[C@H](O)[C@H](NC[C@@H]2CC(F)(F)C23CCC3)C1 | true | CCCC1CC(C)C(CCC2CC(C)(C)C23CCC3)C1 | C1CC2(C1)CCC2CNC1CCNC1 | 288.382 | 73.8665 | 1.8566 | 3 | 2 |
C[C@H]1CC=C([C@]2(OCC(=O)O)CCS(=O)(=O)C2)CC1 | 2,275,944,452 | NAKGBJWXYUKRNV-GWCFXTLKSA-N | 288.365 | 1.391 | 0 | 10 | CDAE | null | C[C@H]1CC=C([C@]2(OCC(=O)O)CCS(=O)(=O)C2)CC1 | true | CC(C)CCC1(C2CCC(C)CC2)CCC(C)(C)C1 | O=S1(=O)CCC(C2=CCCCC2)C1 | 288.365 | 70.6876 | 1.3913 | 4 | 1 |
CCCN([C@H]1CCCOC1)S(=O)(=O)CC(F)F | 2,020,541,814 | RKTOMZXMUJECEI-VIFPVBQESA-N | 271.329 | 1.472 | 0 | 10 | CDAE | null | CCCN([C@H]1CCCOC1)S(=O)(=O)CC(F)F | true | CCCC(C1CCCCC1)C(C)(C)CC(C)C | C1CCOCC1 | 271.329 | 60.6288 | 1.4723 | 3 | 0 |
CC1CC(N)(C(=O)N2CCN(C)C[C@@H]2C(C)(C)C)C1 | 2,273,555,574 | AIRDZHZWEXUUEJ-MQYJIDSJSA-N | 267.417 | 1.303 | 0 | 10 | CDAE | null | CC1CC(N)(C(=O)N2CCN(C)C[C@@H]2C(C)(C)C)C1 | true | CC1CCC(C(C)C2(C)CC(C)C2)C(C(C)(C)C)C1 | O=C(C1CCC1)N1CCNCC1 | 267.417 | 77.7694 | 1.3025 | 3 | 1 |
O=C(NCC[C@@H]1C[C@H]1C1CC1)NC[C@H]1CCOC1 | 1,332,318,063 | BMEILTPIZFUSQU-RTXFEEFZSA-N | 252.358 | 1.758 | 0 | 10 | CDAE | null | O=C(NCC[C@@H]1C[C@H]1C1CC1)NC[C@H]1CCOC1 | true | CC(CCCC1CC1C1CC1)CCC1CCCC1 | O=C(NCCC1CC1C1CC1)NCC1CCOC1 | 252.358 | 69.2654 | 1.7583 | 2 | 2 |
CNS(=O)(=O)c1c(N)cccc1N(C)CC[C@@H]1C[C@@H]1C | 2,236,513,680 | JJLUIHIFCWOIFT-WDEREUQCSA-N | 297.424 | 1.659 | 0 | 10 | CDAE | null | CNS(=O)(=O)c1c(N)cccc1N(C)CC[C@@H]1C[C@@H]1C | true | CCC(C)(C)C1C(C)CCCC1C(C)CCC1CC1C | c1ccc(NCCC2CC2)cc1 | 297.424 | 82.2579 | 1.6592 | 4 | 2 |
CO[C@H]1CCNC[C@H]1c1nc2cccnc2n1C1CC1 | 2,183,899,926 | ZBLMVOYIWVTKMM-YPMHNXCESA-N | 272.352 | 1.858 | 0 | 10 | CDAE | null | CO[C@H]1CCNC[C@H]1c1nc2cccnc2n1C1CC1 | true | CCC1CCCCC1C1CC2CCCCC2C1C1CC1 | c1cnc2c(c1)nc(C1CCCNC1)n2C1CC1 | 272.352 | 76.8237 | 1.8581 | 5 | 1 |
COC(=O)c1c[nH]c(=NCC2(C3CC3)CCC2)cn1 | 391,480,674 | SGHZAMXYSBZDJQ-UHFFFAOYSA-N | 261.325 | 1.677 | 0 | 10 | CDAE | null | COC(=O)c1c[nH]c(=NCC2(C3CC3)CCC2)cn1 | true | CCC(C)C1CCC(CCC2(C3CC3)CCC2)CC1 | c1c[nH]c(=NCC2(C3CC3)CCC2)cn1 | 261.325 | 69.3652 | 1.6773 | 4 | 1 |
NCC1(F)CC(Nc2nncc3c2CCCC3)C1 | 2,217,795,069 | UIZWSHKIWVCJAT-UHFFFAOYSA-N | 250.321 | 1.597 | 0 | 10 | CDAE | null | NCC1(F)CC(Nc2nncc3c2CCCC3)C1 | true | CCC1(C)CC(CC2CCCC3CCCCC32)C1 | c1nnc(NC2CCC2)c2c1CCCC2 | 250.321 | 68.2121 | 1.5967 | 4 | 2 |
CC(C)(C)[C@@H]1C[C@@H]1CN1C[C@H]2COC[C@@]2(CN)C1 | 2,219,027,602 | LSZFMRAFMKJAIQ-QVHKTLOISA-N | 252.402 | 1.576 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@@H]1CN1C[C@H]2COC[C@@]2(CN)C1 | true | CCC12CCCC1CC(CC1CC1C(C)(C)C)C2 | C1CC1CN1CC2COCC2C1 | 252.402 | 73.2884 | 1.5757 | 3 | 1 |
CCCOc1[nH]c(=N[C@@H]2CCNC[C@@H]2CC)ccc1N | 2,191,544,855 | XUMZBMKOINIIOG-WCQYABFASA-N | 278.4 | 1.675 | 0 | 10 | CDAE | null | CCCOc1[nH]c(=N[C@@H]2CCNC[C@@H]2CC)ccc1N | true | CCCCC1CC(CC2CCCCC2CC)CCC1C | c1ccc(=NC2CCNCC2)[nH]c1 | 278.4 | 81.6098 | 1.6745 | 4 | 3 |
CC(C)c1nnc(CN2C[C@@H]3C[C@@H]3[C@@H]2CN)s1 | 1,910,398,729 | XFCDFXSKLWRRGS-GUBZILKMSA-N | 252.387 | 1.441 | 0 | 10 | CDAE | null | CC(C)c1nnc(CN2C[C@@H]3C[C@@H]3[C@@H]2CN)s1 | true | CCC1C(CC2CCC(C(C)C)C2)CC2CC21 | c1nnc(CN2CC3CC3C2)s1 | 252.387 | 68.8474 | 1.4405 | 5 | 1 |
CC(C)c1csc(NC(=O)c2[nH]nc3c2CNCC3)n1 | 188,275,690 | VLHLDZNYSNEUJZ-UHFFFAOYSA-N | 291.38 | 1.888 | 0 | 10 | CDAE | null | CC(C)c1csc(NC(=O)c2[nH]nc3c2CNCC3)n1 | true | CC(C)C1CCC(CC(C)C2CCC3CCCCC32)C1 | O=C(Nc1nccs1)c1[nH]nc2c1CNCC2 | 291.38 | 78.1546 | 1.8876 | 5 | 3 |
CNCc1cc(C)cnc1N1C[C@H](N(C)C)C2(CC2)C1 | 2,236,249,765 | PZBQEQVUVJBOQP-AWEZNQCLSA-N | 274.412 | 1.64 | 0 | 10 | CDAE | null | CNCc1cc(C)cnc1N1C[C@H](N(C)C)C2(CC2)C1 | true | CCCC1CC(C)CCC1C1CC(C(C)C)C2(CC2)C1 | c1ccc(N2CCC3(CC3)C2)nc1 | 274.412 | 83.0927 | 1.63982 | 4 | 1 |
COC1CC(NCC[C@H]2C[C@H]2C(F)(F)F)(C(=O)O)C1 | 2,347,712,150 | ZDLOHMVRNPZBPS-PRXWZZOHSA-N | 281.274 | 1.797 | 0 | 10 | CDAE | null | COC1CC(NCC[C@H]2C[C@H]2C(F)(F)F)(C(=O)O)C1 | true | CCC1CC(CCCC2CC2C(C)(C)C)(C(C)C)C1 | C1CC(NCCC2CC2)C1 | 281.274 | 60.6695 | 1.7967 | 3 | 2 |
COC[C@@H](C)CC(=O)N1C[C@H](O)CC12CCCC2 | 2,224,064,042 | MDLRYBNCBNOVRI-NWDGAFQWSA-N | 255.358 | 1.565 | 0 | 10 | CDAE | null | COC[C@@H](C)CC(=O)N1C[C@H](O)CC12CCCC2 | true | CCCC(C)CC(C)C1CC(C)CC12CCCC2 | C1CCC2(C1)CCCN2 | 255.358 | 69.1928 | 1.565 | 3 | 1 |
Cc1nn(C)cc1NC(=O)N(C)[C@H]1CCSC1 | 189,616,203 | UKQGPTYHCQSQAR-VIFPVBQESA-N | 254.359 | 1.698 | 0 | 10 | CDAE | null | Cc1nn(C)cc1NC(=O)N(C)[C@H]1CCSC1 | true | CC1CC(C)C(CC(C)C(C)C2CCCC2)C1 | O=C(Nc1cn[nH]c1)NC1CCSC1 | 254.359 | 70.4567 | 1.69772 | 4 | 1 |
NC[C@H]([C@@H]1C[C@@H]2CC[C@H](C1)O2)N1C[C@@H]2CC[C@H]1C2 | 2,310,343,141 | ONQJXOXQFSADCO-PEZGRIKUSA-N | 250.386 | 1.756 | 0 | 10 | CDAE | null | NC[C@H]([C@H]1C[C@H]2CC[C@@H](C1)O2)N1C[C@@H]2CC[C@H]1C2 | false | CCC(C1CC2CCC(C2)C1)C1CC2CCC1C2 | C1CC2CC1CN2CC1CC2CCC(C1)O2 | 250.386 | 71.2964 | 1.7556 | 3 | 1 |
COC[C@@H](CCCNCc1ccc(OC)cc1)C(=O)O | 2,294,939,116 | OHWBOTFMTKXTPN-CYBMUJFWSA-N | 281.352 | 1.912 | 0 | 10 | CDAE | null | COC[C@@H](CCCNCc1ccc(OC)cc1)C(=O)O | true | CCCC(CCCCCC1CCC(CC)CC1)C(C)C | c1ccccc1 | 281.352 | 76.9365 | 1.9122 | 4 | 2 |
CN(CCc1nccs1)C(=O)CC[C@@]1(N)CCOC1 | 1,967,068,159 | DYFFUFVHAUTMJA-CYBMUJFWSA-N | 283.397 | 1.042 | 0 | 10 | CDAE | null | CN(CCc1nccs1)C(=O)CC[C@@]1(N)CCOC1 | true | CC(CCC1CCCC1)C(C)CCC1(C)CCCC1 | O=C(CCC1CCOC1)NCCc1nccs1 | 283.397 | 75.0434 | 1.042 | 5 | 1 |
Cc1ccc(CN2CCC(C)(C)[C@@H](CO)C2)c(N)n1 | 2,092,258,371 | OJFLRJVGZBSZAK-CYBMUJFWSA-N | 263.385 | 1.813 | 0 | 10 | CDAE | null | Cc1ccc(CN2CCC(C)(C)[C@@H](CO)C2)c(N)n1 | true | CCC1CC(CC2CCC(C)CC2C)CCC1(C)C | c1cncc(CN2CCCCC2)c1 | 263.385 | 77.6372 | 1.81262 | 4 | 2 |
CCc1cc(N[C@H]2CCN(C(=O)N(C)C)C2)nc(C)n1 | 2,208,864,145 | CWIVFKVZBXKRTQ-LBPRGKRZSA-N | 277.372 | 1.515 | 0 | 10 | CDAE | null | CCc1cc(N[C@H]2CCN(C(=O)N(C)C)C2)nc(C)n1 | true | CCC1CC(C)CC(CC2CCC(C(C)C(C)C)C2)C1 | c1cc(NC2CCNC2)ncn1 | 277.372 | 78.8307 | 1.51522 | 4 | 1 |
CN(CC1C[C@@H]2C[C@H]2C1)C(=O)N(C)C(C)(C)C(=O)O | 698,055,805 | YGGJCRWQWAQZRI-GHMZBOCLSA-N | 268.357 | 1.879 | 0 | 10 | CDAE | null | CN(CC1C[C@@H]2C[C@H]2C1)C(=O)N(C)C(C)(C)C(=O)O | true | CC(CC1CC2CC2C1)C(C)C(C)C(C)(C)C(C)C | C1CC2CC2C1 | 268.357 | 71.8248 | 1.8793 | 2 | 1 |
N[C@@H]1C2C[C@H]3[C@@H](C2)C31C(=O)N[C@H]1C[C@H]2CCC[C@H]1C2 | 2,142,358,634 | VZRQHUZHYOVSKA-GYWWNUEASA-N | 260.381 | 1.665 | 0 | 10 | CDAE | null | N[C@@H]1C2C[C@@H]3[C@H](C2)C13C(=O)N[C@H]1C[C@H]2CCC[C@H]1C2 | false | CC(CC1CC2CCCC1C2)C12C(C)C3CC1C2C3 | O=C(NC1CC2CCCC1C2)C12CC3CC1C2C3 | 260.381 | 72.1081 | 1.6646 | 2 | 2 |
N[C@@H]1[C@H]2CCC[C@H]2[C@@H]1C(=O)NCC1(CCF)CC1 | 2,311,185,817 | NFOPTBCTSOHCCU-NOOOWODRSA-N | 254.349 | 1.616 | 0 | 10 | CDAE | null | N[C@@H]1[C@H]2CCC[C@H]2[C@@H]1C(=O)NCC1(CCF)CC1 | true | CCCC1(CCC(C)C2C(C)C3CCCC32)CC1 | O=C(NCC1CC1)C1CC2CCCC21 | 254.349 | 67.5651 | 1.6158 | 2 | 2 |
CN[C@@H](Cn1nc(C)cc1C)c1cnn(C2CC2)c1 | 2,094,013,415 | DPTAVAXBQZSMAE-AWEZNQCLSA-N | 259.357 | 1.992 | 0 | 10 | CDAE | null | CN[C@@H](Cn1nc(C)cc1C)c1cnn(C2CC2)c1 | true | CCC(CC1CC(C)CC1C)C1CCC(C2CC2)C1 | c1cnn(CCc2cnn(C3CC3)c2)c1 | 259.357 | 73.9997 | 1.99204 | 5 | 1 |
COCC[C@@](C)(O)[C@@H](N)c1cccnc1C(F)(F)F | 2,091,574,049 | VPKGEIINVQUBIX-GXSJLCMTSA-N | 278.274 | 1.888 | 0 | 10 | CDAE | null | COCC[C@@](C)(O)[C@@H](N)c1cccnc1C(F)(F)F | true | CCCCC(C)(C)C(C)C1CCCCC1C(C)(C)C | c1ccncc1 | 278.274 | 63.2842 | 1.8877 | 4 | 2 |
C[C@@H]1C[C@H](Cc2nc(C[C@@H]3OCCC3(C)C)no2)CN1 | 2,285,622,334 | PFVWVEZKFJQVIN-UTUOFQBUSA-N | 279.384 | 1.968 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](Cc2nc(C[C@@H]3OCCC3(C)C)no2)CN1 | true | CC1CCC(CC2CCC(CC3CCCC3(C)C)C2)C1 | C1COC(Cc2noc(CC3CCNC3)n2)C1 | 279.384 | 75.4157 | 1.9677 | 5 | 1 |
O=C(NC[C@@H]1CCCCC1(F)F)[C@]12CC[C@H]1CNC2 | 2,095,053,442 | IBOAEIFZFOMVGJ-GVXVVHGQSA-N | 272.339 | 1.928 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCCCC1(F)F)[C@]12CC[C@H]1CNC2 | true | CC(CCC1CCCCC1(C)C)C12CCCC1CC2 | O=C(NCC1CCCCC1)C12CCC1CNC2 | 272.339 | 67.9414 | 1.9277 | 2 | 2 |
CC(C)(CCO)CNC(=O)[C@]12CCCC[C@H]1OCC2 | 934,798,784 | COSHHXVDPDAFRI-DOMZBBRYSA-N | 269.385 | 1.861 | 0 | 10 | CDAE | null | CC(C)(CCO)CNC(=O)[C@]12CCCC[C@H]1OCC2 | true | CCCC(C)(C)CCC(C)C12CCCCC1CCC2 | C1CCC2OCCC2C1 | 269.385 | 73.7515 | 1.8605 | 3 | 2 |
CC[C@@]1(CNC(=O)[C@H]2C[C@@H]3C[C@@H]3C2)CCCNC1 | 302,561,805 | MPDYXZJTPIHUCZ-QVHKTLOISA-N | 250.386 | 1.929 | 0 | 10 | CDAE | null | CC[C@@]1(CNC(=O)[C@H]2C[C@@H]3C[C@@H]3C2)CCCNC1 | true | CCC1(CCC(C)C2CC3CC3C2)CCCCC1 | O=C(NCC1CCCNC1)C1CC2CC2C1 | 250.386 | 72.1584 | 1.9285 | 2 | 2 |
Cc1ccc(NC(=O)C2(C(=O)O)CC2)c(C(=O)O)c1 | 1,866,033,358 | MOCUNCHIQHHWAK-UHFFFAOYSA-N | 263.249 | 1.497 | 0 | 10 | CDAE | null | Cc1ccc(NC(=O)C2(C(=O)O)CC2)c(C(=O)O)c1 | true | CC1CCC(CC(C)C2(C(C)C)CC2)C(C(C)C)C1 | O=C(Nc1ccccc1)C1CC1 | 263.249 | 66.0708 | 1.49652 | 3 | 3 |
NNc1nc(CN2CCC[C@@]3(CCCO3)C2)cs1 | 2,033,357,856 | VMRCXOCXQOEAER-GFCCVEGCSA-N | 268.386 | 1.574 | 0 | 10 | CDAE | null | NNc1nc(CN2CCC[C@@]3(CCCO3)C2)cs1 | true | CCC1CCC(CC2CCCC3(CCCC3)C2)C1 | c1nc(CN2CCCC3(CCCO3)C2)cs1 | 268.386 | 72.3521 | 1.5737 | 6 | 2 |
CCCN(CCNC(=O)C=C1CCC1)C(=O)C(F)F | 1,688,462,346 | SBQROVCBBCPCGG-UHFFFAOYSA-N | 274.311 | 1.717 | 0 | 10 | CDAE | null | CCCN(CCNC(=O)C=C1CCC1)C(=O)C(F)F | true | CCCC(CCCC(C)CC1CCC1)C(C)C(C)C | C=C1CCC1 | 274.311 | 67.8187 | 1.7166 | 2 | 1 |
CC(C)=CCN[C@H]1C[C@@H](NC(=O)COC(C)C)C1 | 1,566,830,842 | DKMPMKFTWBXJNQ-BETUJISGSA-N | 254.374 | 1.614 | 0 | 10 | CDAE | null | CC(C)=CCN[C@H]1C[C@@H](NC(=O)COC(C)C)C1 | true | CC(C)CCCC1CC(CC(C)CCC(C)C)C1 | C1CCC1 | 254.374 | 73.4744 | 1.6144 | 3 | 2 |
O=C(O)c1ccc(CN2CC[C@@H](N3CCCC3)C2)cn1 | 1,964,712,719 | GLXQFUOPRIXRPP-CYBMUJFWSA-N | 275.352 | 1.45 | 0 | 10 | CDAE | null | O=C(O)c1ccc(CN2CC[C@@H](N3CCCC3)C2)cn1 | true | CC(C)C1CCC(CC2CCC(C3CCCC3)C2)CC1 | c1cncc(CN2CCC(N3CCCC3)C2)c1 | 275.352 | 75.6853 | 1.4499 | 4 | 1 |
Cc1nc(CNC[C@H]2COc3ccccc32)nn1C | 2,134,182,426 | VDDWEWZZENJQPC-NSHDSACASA-N | 258.325 | 1.389 | 0 | 10 | CDAE | null | Cc1nc(CNC[C@H]2COc3ccccc32)nn1C | true | CC1CC(CCCC2CCC3CCCCC32)CC1C | c1ccc2c(c1)OCC2CNCc1nc[nH]n1 | 258.325 | 72.1247 | 1.38932 | 5 | 1 |
CCOC(CCN[C@@H]1CCC[C@@H]1S(C)(=O)=O)OCC | 2,104,800,886 | XIOODZRZECMAAA-NEPJUHHUSA-N | 293.429 | 1.331 | 0 | 10 | CDAE | null | CCOC(CCN[C@@H]1CCC[C@@H]1S(C)(=O)=O)OCC | true | CCCC(CCC)CCCC1CCCC1C(C)(C)C | C1CCCC1 | 293.429 | 75.9305 | 1.3309 | 5 | 1 |
N[C@@H]1C[C@H]2C[C@]2(C(=O)N2CCC[C@@]3(CO)CCC[C@@H]23)C1 | 2,354,719,939 | TYDFAMHPEABWTM-HGYYMRRCSA-N | 278.396 | 1.267 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2C[C@]2(C(=O)N2CCC[C@@]3(CO)CCC[C@@H]23)C1 | true | CCC12CCCC(C(C)C34CC(C)CC3C4)C1CCC2 | O=C(N1CCCC2CCCC21)C12CCCC1C2 | 278.396 | 75.8542 | 1.2674 | 3 | 2 |
C[C@H](NC(=O)NCC1C2(CCC2)C12CCC2)C(=O)O | 2,139,150,845 | UWUSNTARBRTJSM-VIFPVBQESA-N | 266.341 | 1.729 | 0 | 10 | CDAE | null | C[C@H](NC(=O)NCC1C2(CCC2)C12CCC2)C(=O)O | true | CC(CCC1C2(CCC2)C12CCC2)CC(C)C(C)C | C1CC2(C1)CC21CCC1 | 266.341 | 69.6902 | 1.7291 | 2 | 3 |
O=C(O)c1csc(C(=O)N[C@@H]2C[C@H]3[C@@H]2[C@@H]2CC[C@H]3O2)n1 | 2,356,904,562 | NWVFHXPCUFFJLE-WVNOCHIKSA-N | 294.332 | 1.137 | 0 | 10 | CDAE | null | O=C(O)c1csc(C(=O)N[C@@H]2C[C@H]3[C@@H]2[C@@H]2CC[C@H]3O2)n1 | true | CC(C)C1CCC(C(C)CC2CC3C4CCC(C4)C23)C1 | O=C(NC1CC2C3CCC(O3)C12)c1nccs1 | 294.332 | 69.8195 | 1.137 | 5 | 2 |
CCN1CCC(N[C@@H]2CN[C@H]3CCCC[C@@H]3C2)CC1 | 2,208,425,787 | NVTCCOSQYSPGMU-KBMXLJTQSA-N | 265.445 | 1.981 | 0 | 10 | CDAE | null | CCN1CCC(N[C@@H]2CN[C@H]3CCCC[C@@H]3C2)CC1 | true | CCC1CCC(CC2CCC3CCCCC3C2)CC1 | C1CCC2NCC(NC3CCNCC3)CC2C1 | 265.445 | 80.4254 | 1.981 | 3 | 2 |
CC(=O)C[C@H](C)N1CCC(N2CCCC2=O)CC1 | 2,051,734,924 | WIVQZFYDMOYSBQ-NSHDSACASA-N | 252.358 | 1.441 | 0 | 10 | CDAE | null | CC(=O)C[C@H](C)N1CCC(N2CCCC2=O)CC1 | true | CC(C)CC(C)C1CCC(C2CCCC2C)CC1 | O=C1CCCN1C1CCNCC1 | 252.358 | 70.302 | 1.4408 | 3 | 0 |
CN(C)CCCNC(=O)[C@@H]1CCN[C@@H]2CCCC[C@@H]21 | 382,149,292 | VGMJGGKNZSKGGJ-MGPQQGTHSA-N | 267.417 | 1.223 | 0 | 10 | CDAE | null | CN(C)CCCNC(=O)[C@@H]1CCN[C@@H]2CCCC[C@@H]21 | true | CC(C)CCCCC(C)C1CCCC2CCCCC21 | C1CCC2NCCCC2C1 | 267.417 | 78.0364 | 1.2226 | 3 | 2 |
CCO[C@H]1COCC[C@]1(O)C(=O)CC1(C)CCOCC1 | 2,147,272,554 | JEVNIDLIQUKWEP-ZFWWWQNUSA-N | 286.368 | 1.319 | 0 | 10 | CDAE | null | CCO[C@H]1COCC[C@]1(O)C(=O)CC1(C)CCOCC1 | true | CCCC1CCCCC1(C)C(C)CC1(C)CCCCC1 | O=C(CC1CCOCC1)C1CCOCC1 | 286.368 | 73.5838 | 1.3188 | 5 | 1 |
Cc1nc(C)c([C@H](OCCCN)c2ncc[nH]2)nc1C | 2,292,972,022 | RFEVZTVQNYWDQM-ZDUSSCGKSA-N | 275.356 | 1.58 | 0 | 10 | CDAE | null | Cc1nc(C)c([C@H](OCCCN)c2ncc[nH]2)nc1C | true | CCCCCC(C1CCCC1)C1CC(C)C(C)CC1C | c1cnc(Cc2ncc[nH]2)cn1 | 275.356 | 76.2971 | 1.57976 | 5 | 2 |
CNC1(C(N)=O)CN(c2cccc(C3(C)CC3)c2)C1 | 2,109,487,775 | YKWROZYYIBJOED-UHFFFAOYSA-N | 259.353 | 1.002 | 0 | 10 | CDAE | null | CNC1(C(N)=O)CN(c2cccc(C3(C)CC3)c2)C1 | true | CCC1(C(C)C)CC(C2CCCC(C3(C)CC3)C2)C1 | c1cc(C2CC2)cc(N2CCC2)c1 | 259.353 | 76.2261 | 1.0016 | 3 | 2 |
C[C@]1(CNC(=O)N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)C=CCCC1 | 2,146,899,255 | IXSBDLOHGWPVGY-YFCNSXCBSA-N | 278.352 | 1.705 | 0 | 10 | CDAE | null | C[C@]1(CNC(=O)N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)C=CCCC1 | false | CC(C)C1C2CC(C(C)CCC3(C)CCCCC3)CC21 | O=C(NCC1C=CCCC1)N1CC2CC2C1 | 278.352 | 74.1755 | 1.7048 | 2 | 2 |
Cc1sc(CN)nc1C(=O)N[C@@H]1CC[C@H]2CC[C@H]21 | 2,027,975,708 | SZQYBTCIILNLTM-OPRDCNLKSA-N | 265.382 | 1.829 | 0 | 10 | CDAE | null | Cc1sc(CN)nc1C(=O)N[C@@H]1CC[C@H]2CC[C@H]21 | true | CCC1CC(C)C(C(C)CC2CCC3CCC32)C1 | O=C(NC1CCC2CCC21)c1cscn1 | 265.382 | 71.4446 | 1.82862 | 4 | 2 |
CCCc1nnc(N2CC(C)(C)OC[C@H]2CC(=O)O)o1 | 2,232,987,400 | CEWPMVICAIHYAZ-SECBINFHSA-N | 283.328 | 1.481 | 0 | 10 | CDAE | null | CCCc1nnc(N2CC(C)(C)OC[C@H]2CC(=O)O)o1 | true | CCCC1CCC(C2CC(C)(C)CCC2CC(C)C)C1 | c1nnc(N2CCOCC2)o1 | 283.328 | 71.7108 | 1.4806 | 6 | 1 |
Cc1[nH]nc(C(=O)N2CC[C@](C(=O)O)(C(C)C)C2)c1C | 716,674,946 | MCNYLEXHPNJWKP-CQSZACIVSA-N | 279.34 | 1.599 | 0 | 10 | CDAE | null | Cc1[nH]nc(C(=O)N2CC[C@](C(=O)O)(C(C)C)C2)c1C | true | CC1CCC(C(C)C2CCC(C(C)C)(C(C)C)C2)C1C | O=C(c1cc[nH]n1)N1CCCC1 | 279.34 | 73.489 | 1.59944 | 3 | 2 |
CCN(CCCNC(=O)[C@H]1C[C@@H]1C)C(=O)[C@@H](C)OC | 1,294,509,131 | BOYKPDMXCDYNLM-TUAOUCFPSA-N | 270.373 | 1.032 | 0 | 10 | CDAE | null | CCN(CCCNC(=O)[C@H]1C[C@@H]1C)C(=O)[C@@H](C)OC | true | CCC(C)C(C)C(CC)CCCCC(C)C1CC1C | C1CC1 | 270.373 | 73.6227 | 1.0321 | 3 | 1 |
Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccon1 | 720,339,502 | LZSKWLHEQPZBRA-UHFFFAOYSA-N | 281.289 | 1.655 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccon1 | true | CC(C)C1CCC(C)C(C(C)(C)CC2CCCC2)C1 | O=S(=O)(Cc1ccon1)c1ccccc1 | 281.289 | 65.5311 | 1.65512 | 5 | 1 |
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