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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1cc(C(=O)N[C@@H]2C[C@@H]3CNC[C@@H]32)c(C)s1 | 1,946,106,580 | AICJVMHEVBBBFO-ADEWGFFLSA-N | 250.367 | 1.703 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@@H]2C[C@@H]3CNC[C@@H]32)c(C)s1 | true | CC1CC(C)C(C(C)CC2CC3CCCC32)C1 | O=C(NC1CC2CNCC21)c1ccsc1 | 250.367 | 69.5139 | 1.70264 | 3 | 2 |
Cc1ncc([C@H](C)N2C[C@H](N)CC[C@@H]2C(=O)O)s1 | 2,257,384,462 | XLSZUCOOFJXCIL-FXBDTBDDSA-N | 269.37 | 1.389 | 0 | 10 | CDAE | null | Cc1ncc([C@H](C)N2C[C@H](N)CC[C@@H]2C(=O)O)s1 | true | CC1CCC(C(C)C2CC(C)CCC2C(C)C)C1 | c1ncc(CN2CCCCC2)s1 | 269.37 | 70.6052 | 1.38882 | 5 | 2 |
COC(=O)c1ccncc1NC(=O)c1cc2n(n1)CCC2 | 1,852,372,521 | ZXMISYPUSBAIIU-UHFFFAOYSA-N | 286.291 | 1.263 | 0 | 10 | CDAE | null | COC(=O)c1ccncc1NC(=O)c1cc2n(n1)CCC2 | true | CCC(C)C1CCCCC1CC(C)C1CC2CCCC2C1 | O=C(Nc1cccnc1)c1cc2n(n1)CCC2 | 286.291 | 74.0777 | 1.2632 | 6 | 1 |
Nc1cc(F)cc(C(=O)N[C@H]2CCC[C@H]2CO)c1 | 231,228,195 | LSLPOQOBHQVSIL-UFBFGSQYSA-N | 252.289 | 1.299 | 0 | 10 | CDAE | null | Nc1cc(F)cc(C(=O)N[C@H]2CCC[C@H]2CO)c1 | true | CCC1CCCC1CC(C)C1CC(C)CC(C)C1 | O=C(NC1CCCC1)c1ccccc1 | 252.289 | 66.4934 | 1.2987 | 3 | 3 |
FC(F)(F)[C@@H]1OC2(COC3(C4CC4)CNC3)CC1C2 | 1,877,254,365 | FWAKOCJQYDPBOV-LDGBHUKOSA-N | 277.286 | 1.865 | 0 | 10 | CDAE | null | FC(F)(F)[C@@H]1OC2(COC3(C4CC4)CNC3)CC1C2 | true | CC(C)(C)C1CC2(CCC3(C4CC4)CCC3)CC1C2 | C1OC2(COC3(C4CC4)CNC3)CC1C2 | 277.286 | 60.6597 | 1.8649 | 3 | 1 |
Cn1ncc(C2CCC2)c1[C@]1(O)CCC[C@@H]2CNC[C@H]21 | 2,149,399,080 | VBYGZAUZCNSWFZ-XPKDYRNWSA-N | 275.396 | 1.895 | 0 | 10 | CDAE | null | Cn1ncc(C2CCC2)c1[C@]1(O)CCC[C@@H]2CNC[C@H]21 | true | CC1CCC(C2CCC2)C1C1(C)CCCC2CCCC21 | c1n[nH]c(C2CCCC3CNCC32)c1C1CCC1 | 275.396 | 77.3975 | 1.8947 | 4 | 2 |
COC1CC(CCC(=O)N[C@@]23CC[C@@H](C2)NC3)C1 | 2,320,533,627 | QOIQTJPXOJMRQL-KMMRNIFNSA-N | 252.358 | 1.202 | 0 | 10 | CDAE | null | COC1CC(CCC(=O)N[C@@]23CC[C@@H](C2)NC3)C1 | true | CCC1CC(CCC(C)CC23CCC(CC2)C3)C1 | O=C(CCC1CCC1)NC12CCC(C1)NC2 | 252.358 | 69.2704 | 1.2023 | 3 | 2 |
CC(C)C12COC(CNC(=O)[C@H]3CCNC34CC4)(C1)C2 | 2,238,305,887 | ABSBHQRILVUENO-LRVUVFPRSA-N | 278.396 | 1.45 | 0 | 10 | CDAE | null | CC(C)C12COC(CNC(=O)[C@H]3CCNC34CC4)(C1)C2 | true | CC(CCC12CCC(C(C)C)(C1)C2)C1CCCC12CC2 | O=C(NCC12CC(CO1)C2)C1CCNC12CC2 | 278.396 | 76.2724 | 1.4499 | 3 | 2 |
COc1cc(N2CC[C@@H]3[C@@H](O)C[C@@H]3C2)c(F)cc1N | 2,224,660,981 | MQGJXPIAEPFLOR-ZDMBXUJBSA-N | 266.316 | 1.624 | 0 | 10 | CDAE | null | COc1cc(N2CC[C@H]3[C@H](C[C@@H]3O)C2)c(F)cc1N | false | CCC1CC(C2CCC3C(C)CC3C2)C(C)CC1C | c1ccc(N2CCC3CCC3C2)cc1 | 266.316 | 71.7982 | 1.6236 | 4 | 2 |
Cc1c(F)ccc(C(=O)N2CCOC[C@H]2CN)c1Cl | 2,338,775,057 | FDKFZGXLGDMGNM-SECBINFHSA-N | 286.734 | 1.587 | 0 | 10 | CDAE | null | Cc1c(F)ccc(C(=O)N2CCOC[C@H]2CN)c1Cl | true | CCC1CCCCC1C(C)C1CCC(C)C(C)C1C | O=C(c1ccccc1)N1CCOCC1 | 286.734 | 70.8449 | 1.58722 | 3 | 1 |
COC[C@@H]1CN(C(=O)c2ccc3n[nH]cc3c2)C[C@@H]1C | 1,848,760,055 | PMKCBAZFSKZGLU-GWCFXTLKSA-N | 273.336 | 1.917 | 0 | 10 | CDAE | null | COC[C@@H]1CN(C(=O)c2ccc3n[nH]cc3c2)C[C@@H]1C | true | CCCC1CC(C(C)C2CCC3CCCC3C2)CC1C | O=C(c1ccc2n[nH]cc2c1)N1CCCC1 | 273.336 | 76.5272 | 1.9174 | 3 | 1 |
CC1(C)COC[C@@]1(O)C(=O)c1ccccc1P(C)(C)=O | 2,155,970,939 | VLTRZHWSRQOPCZ-OAHLLOKOSA-N | 296.303 | 1.905 | 0 | 10 | CDAE | null | CC1(C)COC[C@@]1(O)C(=O)c1ccccc1P(C)(C)=O | true | CC(C1CCCCC1C(C)(C)C)C1(C)CCCC1(C)C | O=C(c1ccccc1)C1CCOC1 | 296.303 | 79.4108 | 1.9048 | 4 | 1 |
CC[C@H](C)CCC(=O)NCc1ncccc1S(C)(=O)=O | 287,221,465 | VUPVSMSKDBTVMC-NSHDSACASA-N | 298.408 | 1.928 | 0 | 10 | CDAE | null | CC[C@H](C)CCC(=O)NCc1ncccc1S(C)(=O)=O | true | CCC(C)CCC(C)CCC1CCCCC1C(C)(C)C | c1ccncc1 | 298.408 | 77.8825 | 1.9276 | 4 | 1 |
CC(C)CC(=O)N[C@@H]1CN(C(=O)c2cc[nH]n2)CC1(C)C | 1,450,408,648 | BTIUOZPNRJRYEI-GFCCVEGCSA-N | 292.383 | 1.423 | 0 | 10 | CDAE | null | CC(C)CC(=O)N[C@@H]1CN(C(=O)c2cc[nH]n2)CC1(C)C | true | CC(C)CC(C)CC1CC(C(C)C2CCCC2)CC1(C)C | O=C(c1cc[nH]n1)N1CCCC1 | 292.383 | 79.6579 | 1.4226 | 3 | 2 |
CCC(C)(CC)NC(=O)NCC(C)(C)NS(C)(=O)=O | 121,189,302 | MMKZSQYIEIUQRH-UHFFFAOYSA-N | 293.433 | 1.192 | 0 | 10 | CDAE | null | CCC(C)(CC)NC(=O)NCC(C)(C)NS(C)(=O)=O | true | CCC(C)(CC)CC(C)CCC(C)(C)CC(C)(C)C | 293.433 | 77.5799 | 1.1921 | 3 | 3 | |
COCCOCCOCCn1nc(C)c(C[C@H](C)N)c1C | 127,266,764 | MJBMPQRVERDWFN-LBPRGKRZSA-N | 299.415 | 1.069 | 0 | 10 | CDAE | null | COCCOCCOCCn1nc(C)c(C[C@H](C)N)c1C | true | CCCCCCCCCCC1CC(C)C(CC(C)C)C1C | c1cn[nH]c1 | 299.415 | 82.5684 | 1.06924 | 6 | 1 |
Cc1cc(N)c(C)c(S(=O)(=O)N(C)C[C@H]2CCN2C)c1 | 2,186,468,487 | HNPQHXHYDKMYLD-GFCCVEGCSA-N | 297.424 | 1.21 | 0 | 10 | CDAE | null | Cc1cc(N)c(C)c(S(=O)(=O)N(C)C[C@H]2CCN2C)c1 | true | CC1CC(C)C(C)C(C(C)(C)C(C)CC2CCC2C)C1 | O=S(=O)(NCC1CCN1)c1ccccc1 | 297.424 | 81.1792 | 1.21024 | 4 | 1 |
CC(C)NCc1c(OCC2[C@H]3COC[C@H]23)ncn1C | 2,341,415,227 | ASOBQLOULRPROE-QWRGUYRKSA-N | 265.357 | 1.189 | 0 | 10 | CDAE | null | CC(C)NCc1c(OCC2[C@H]3COC[C@H]23)ncn1C | true | CC(C)CCC1C(C)CCC1CCC1C2CCCC21 | c1nc(OCC2C3COCC32)c[nH]1 | 265.357 | 71.9677 | 1.1893 | 5 | 1 |
Cc1noc(C(C)C)c1C(=O)NCC=CC(=O)O | 1,912,104,805 | GXTHPJVHPLAGPG-UHFFFAOYSA-N | 252.27 | 1.477 | 0 | 10 | CDAE | null | Cc1noc(C(C)C)c1C(=O)NCC=CC(=O)O | true | CC(C)CCCCC(C)C1C(C)CCC1C(C)C | c1cnoc1 | 252.27 | 64.438 | 1.47702 | 4 | 2 |
COC1(CNC(=O)[C@@H]2CC(C)(C)[C@@H]2C(=O)O)CCCC1 | 2,170,916,851 | PWVLQSLBXJJSDY-MNOVXSKESA-N | 283.368 | 1.809 | 0 | 10 | CDAE | null | COC1(CNC(=O)[C@@H]2CC(C)(C)[C@@H]2C(=O)O)CCCC1 | true | CCC1(CCC(C)C2CC(C)(C)C2C(C)C)CCCC1 | O=C(NCC1CCCC1)C1CCC1 | 283.368 | 74.2315 | 1.8087 | 3 | 2 |
CCc1nn(C)c(CN(C)[C@H]2CCONC2)c1Cl | 2,224,021,659 | QIRKQMPJKJJCMK-VIFPVBQESA-N | 272.78 | 1.361 | 0 | 10 | CDAE | null | CCc1nn(C)c(CN(C)[C@H]2CCONC2)c1Cl | true | CCC1CC(C)C(CC(C)C2CCCCC2)C1C | c1cc(CNC2CCONC2)[nH]n1 | 272.78 | 71.4227 | 1.3612 | 5 | 1 |
CC[C@@H]1[C@H](C)[C@@H]1C(=O)[C@]1(O)CO[C@]2(CCOC2)C1 | 2,058,573,041 | IHXILQXSLLNIPJ-FUVSOYRFSA-N | 254.326 | 1.158 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](C)[C@@H]1C(=O)[C@]1(O)CO[C@]2(CCOC2)C1 | true | CCC1C(C)C1C(C)C1(C)CCC2(CCCC2)C1 | O=C(C1CC1)C1COC2(CCOC2)C1 | 254.326 | 65.1278 | 1.1581 | 4 | 1 |
Cc1[nH]nc(N2CCC(N)CC2)c1-c1cnn(C)c1 | 2,103,579,878 | MCFIGMMMXVZPDV-UHFFFAOYSA-N | 260.345 | 1.046 | 0 | 10 | CDAE | null | Cc1[nH]nc(N2CCC(N)CC2)c1-c1cnn(C)c1 | true | CC1CCC(C2CCC(C)C2C2CCC(C)C2)CC1 | c1n[nH]cc1-c1c[nH]nc1N1CCCCC1 | 260.345 | 74.9491 | 1.04612 | 5 | 2 |
CC[C@@](O)(COC)[C@H](NC)c1ccc2c(cnn2C)c1 | 2,177,979,684 | XDVRIQYOAFOOOP-HUUCEWRRSA-N | 277.368 | 1.621 | 0 | 10 | CDAE | null | CC[C@@](O)(COC)[C@H](NC)c1ccc2c(cnn2C)c1 | true | CCCC(C)(CC)C(CC)C1CCC2C(C)CCC2C1 | c1ccc2[nH]ncc2c1 | 277.368 | 79.6315 | 1.6213 | 5 | 2 |
Cc1cc(=O)c(C(=O)N(C)Cc2cccc(N)c2)c[nH]1 | 234,324,282 | VRZLEUASQAUKLT-UHFFFAOYSA-N | 271.32 | 1.538 | 0 | 10 | CDAE | null | Cc1cc(=O)c(C(=O)N(C)Cc2cccc(N)c2)c[nH]1 | true | CC1CCCC(CC(C)C(C)C2CCC(C)CC2C)C1 | O=C(NCc1ccccc1)c1c[nH]ccc1=O | 271.32 | 78.4516 | 1.53772 | 3 | 2 |
C[C@@H]1C(=O)CC[C@H]1CC(=O)N1CCO[C@@H](C(F)F)CC1 | 634,165,488 | PWJUGJJNLOPQFK-JBLDHEPKSA-N | 289.322 | 1.874 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)CC[C@H]1CC(=O)N1CCO[C@@H](C(F)F)CC1 | true | CC(C)C1CCCC(C(C)CC2CCC(C)C2C)CC1 | O=C1CCC(CC(=O)N2CCCOCC2)C1 | 289.322 | 68.453 | 1.8743 | 3 | 0 |
COC[C@@H]1[C@H]2CCN(c3nc(Cl)nc(OC)n3)C[C@@H]21 | 2,093,144,190 | YMQWHWAAZYWRSF-XHNCKOQMSA-N | 284.747 | 1.252 | 0 | 10 | CDAE | null | COC[C@@H]1[C@H]2CCN(c3nc(Cl)nc(OC)n3)C[C@@H]21 | true | CCCC1C2CCC(C3CC(C)CC(CC)C3)CC12 | c1ncnc(N2CCC3CC3C2)n1 | 284.747 | 70.565 | 1.2523 | 6 | 0 |
Cn1ccnc1CNC(=O)NCc1ccc(C(=O)O)s1 | 2,148,767,082 | CHQYLYKQYWRDTE-UHFFFAOYSA-N | 294.336 | 1.179 | 0 | 10 | CDAE | null | Cn1ccnc1CNC(=O)NCc1ccc(C(=O)O)s1 | true | CC(CCC1CCC(C(C)C)C1)CCC1CCCC1C | O=C(NCc1ncc[nH]1)NCc1cccs1 | 294.336 | 73.5617 | 1.1792 | 5 | 3 |
Cn1ncc([C@]2(O)C[C@H]3[C@H]2[C@H]2CC[C@H]3O2)c1C(C)(F)F | 2,190,693,063 | OTHUHHBNOQTGQL-FSRKKXLISA-N | 284.306 | 1.917 | 0 | 10 | CDAE | null | Cn1ncc([C@]2(O)C[C@H]3[C@H]2[C@H]2CC[C@H]3O2)c1C(C)(F)F | true | CC1CCC(C2(C)CC3C4CCC(C4)C32)C1C(C)(C)C | c1n[nH]cc1C1CC2C3CCC(O3)C12 | 284.306 | 66.1648 | 1.9167 | 4 | 1 |
C[C@](CC(F)F)(NC(=O)NC[C@@H]1CCCCO1)C(=O)O | 2,175,106,511 | CEVUHURTYPYOGF-QPUJVOFHSA-N | 294.298 | 1.353 | 0 | 10 | CDAE | null | C[C@](CC(F)F)(NC(=O)NC[C@@H]1CCCCO1)C(=O)O | true | CC(C)CC(C)(CC(C)CCC1CCCCC1)C(C)C | C1CCOCC1 | 294.298 | 66.7872 | 1.3532 | 3 | 3 |
CCN(CC)C1(CNC[C@H]2C[C@H]2C(=O)OC)CCC1 | 2,131,616,186 | GLQKADLXQPBZBS-CHWSQXEVSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | CCN(CC)C1(CNC[C@H]2C[C@H]2C(=O)OC)CCC1 | true | CCC(C)C1CC1CCCC1(C(CC)CC)CCC1 | C1CC(CNCC2CC2)C1 | 268.401 | 75.9857 | 1.6496 | 4 | 1 |
CCNC[C@H](C)[C@H](C)N(C)c1cccn(C)c1=O | 2,218,126,739 | FGZULRFNSPNABM-RYUDHWBXSA-N | 251.374 | 1.456 | 0 | 10 | CDAE | null | CCNC[C@H](C)[C@H](C)N(C)c1cccn(C)c1=O | true | CCCCC(C)C(C)C(C)C1CCCC(C)C1C | O=c1cccc[nH]1 | 251.374 | 77.2557 | 1.4556 | 4 | 1 |
COc1sccc1[C@H](N)[C@@H](O)[C@@H]1[C@H]2COCC[C@H]21 | 2,310,330,566 | GMDGVFVTZJSOGS-YHWNTIHCSA-N | 269.366 | 1.4 | 0 | 10 | CDAE | null | COc1sccc1[C@H](N)[C@@H](O)[C@H]1[C@@H]2CCOC[C@@H]21 | false | CCC1CCCC1C(C)C(C)C1C2CCCCC21 | c1cc(CCC2C3CCOCC32)cs1 | 269.366 | 69.7122 | 1.3999 | 5 | 2 |
CC(C)(C)N1CC[C@H]1CNC(=O)CC1CCC(N)CC1 | 2,205,412,645 | JRAOFRFQXAGKRF-RUXDESIVSA-N | 281.444 | 1.883 | 0 | 10 | CDAE | null | CC(C)(C)N1CC[C@H]1CNC(=O)CC1CCC(N)CC1 | true | CC1CCC(CC(C)CCC2CCC2C(C)(C)C)CC1 | O=C(CC1CCCCC1)NCC1CCN1 | 281.444 | 82.4241 | 1.883 | 3 | 2 |
CC(C)N1CC[C@@H](CNC(=O)[C@@]2(C)C[C@H]3CC[C@H]2O3)C1 | 569,174,846 | SDMFMMLICDYEQL-NHIYQJMISA-N | 280.412 | 1.791 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@H](CNC(=O)[C@@]2(C)C[C@H]3CC[C@H]2O3)C1 | true | CC(C)C1CCC(CCC(C)C2(C)CC3CCC2C3)C1 | O=C(NCC1CCNC1)C1CC2CCC1O2 | 280.412 | 78.4447 | 1.7905 | 3 | 1 |
O=C(C[C@@H]1C[C@H]1C1CC1)N[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | 2,330,113,425 | QOMCUIKSFQHKEW-JOZQKQTNSA-N | 260.381 | 1.535 | 0 | 10 | CDAE | null | O=C(C[C@@H]1C[C@H]1C1CC1)N[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | true | CC(CC1CC1C1CC1)CC1C2CC3CCC1C3C2 | O=C(CC1CC1C1CC1)NC1C2CC3CNC1C3C2 | 260.381 | 72.3634 | 1.5352 | 2 | 2 |
CC(=O)c1ccccc1C(=O)N(CC(=O)O)CC1CC1 | 653,326,110 | SZVSLXLCZYSIEA-UHFFFAOYSA-N | 275.304 | 1.826 | 0 | 10 | CDAE | null | CC(=O)c1ccccc1C(=O)N(CC(=O)O)CC1CC1 | true | CC(C)CC(CC1CC1)C(C)C1CCCCC1C(C)C | O=C(NCC1CC1)c1ccccc1 | 275.304 | 72.7098 | 1.826 | 3 | 1 |
CC[C@@H]1CC[C@@H](C)N1C[C@@](N)(C(=O)OC)C1(Cl)CC1 | 2,141,517,217 | VTWCYNLOGPZSMM-JTNHKYCSSA-N | 288.819 | 1.891 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](C)N1C[C@@](N)(C(=O)OC)C1(Cl)CC1 | true | CCC1CCC(C)C1CC(C)(C(C)CC)C1(C)CC1 | C1CCN(CCC2CC2)C1 | 288.819 | 76.2334 | 1.8912 | 4 | 1 |
CNC(=O)c1cc(O)nn1-c1cc(C2CC2)ccn1 | 2,069,821,749 | KEUKSFNDTITGBD-UHFFFAOYSA-N | 258.281 | 1.21 | 0 | 10 | CDAE | null | CNC(=O)c1cc(O)nn1-c1cc(C2CC2)ccn1 | true | CCC(C)C1CC(C)CC1C1CCCC(C2CC2)C1 | c1cnn(-c2cc(C3CC3)ccn2)c1 | 258.281 | 68.389 | 1.2099 | 5 | 2 |
COC[C@@H](N)c1nc2cc(Br)c(C)nc2[nH]1 | 404,570,866 | HOOXPZHZGOGFEK-SSDOTTSWSA-N | 285.145 | 1.675 | 0 | 10 | CDAE | null | COC[C@@H](N)c1nc2cc(Br)c(C)nc2[nH]1 | true | CCCC(C)C1CC2CC(C)C(C)CC2C1 | c1cnc2[nH]cnc2c1 | 285.145 | 65.1301 | 1.67502 | 4 | 2 |
COC(=O)[C@@]1(C(=O)C2(C)CCCCC2)C[C@H](F)CN1 | 2,108,513,063 | JHUSXYFRBLHQCS-HZMBPMFUSA-N | 271.332 | 1.769 | 0 | 10 | CDAE | null | COC(=O)[C@@]1(C(=O)C2(C)CCCCC2)C[C@H](F)CN1 | true | CCC(C)C1(C(C)C2(C)CCCCC2)CCC(C)C1 | O=C(C1CCCCC1)C1CCCN1 | 271.332 | 68.4617 | 1.7691 | 4 | 1 |
O=C1C[C@]2(CCO[C@H](C(F)(F)F)C2)[C@@H](C2CC2)C(=O)N1 | 2,145,930,586 | PCCSXDMEDYIMJL-PTOFAABTSA-N | 291.269 | 1.787 | 0 | 10 | CDAE | null | O=C1C[C@]2(CCO[C@H](C(F)(F)F)C2)[C@@H](C2CC2)C(=O)N1 | true | CC1CC(C)C(C2CC2)C2(CCCC(C(C)(C)C)C2)C1 | O=C1CC2(CCOCC2)C(C2CC2)C(=O)N1 | 291.269 | 61.4427 | 1.7868 | 3 | 1 |
CCS(=O)(=O)C[C@](C)(OC1[C@@H](C)C[C@@H]1C)C(=O)O | 2,316,960,775 | GHGVSJBWZYGSLI-AUTRQRHGSA-N | 278.37 | 1.326 | 0 | 10 | CDAE | null | CCS(=O)(=O)C[C@](C)(OC1[C@@H](C)C[C@@H]1C)C(=O)O | true | CCC(C)(C)CC(C)(CC1C(C)CC1C)C(C)C | C1CCC1 | 278.37 | 68.1866 | 1.3255 | 4 | 1 |
Cc1oc(=NCCC[C@H]2CCOC2)[nH]c1C(=O)O | 2,047,673,238 | GTNYKWMDKKXTGI-VIFPVBQESA-N | 254.286 | 1.332 | 0 | 10 | CDAE | null | Cc1oc(=NCCC[C@H]2CCOC2)[nH]c1C(=O)O | true | CC(C)C1CC(CCCCC2CCCC2)CC1C | c1coc(=NCCCC2CCOC2)[nH]1 | 254.286 | 63.345 | 1.33172 | 4 | 2 |
O=C(OC[C@@H]1CCCO1)c1n[nH]c2c1CSCC2 | 1,848,687,735 | PXBWWRBMLFWNKM-QMMMGPOBSA-N | 268.338 | 1.535 | 0 | 10 | CDAE | null | O=C(OC[C@@H]1CCCO1)c1n[nH]c2c1CSCC2 | true | CC(CCC1CCCC1)C1CCC2CCCCC21 | O=C(OCC1CCCO1)c1n[nH]c2c1CSCC2 | 268.338 | 67.7102 | 1.5348 | 5 | 1 |
CCOc1nc(-c2cccc(C)c2F)nc(=NC)[nH]1 | 2,139,115,614 | PMWUINBSGWKVIZ-UHFFFAOYSA-N | 262.288 | 1.848 | 0 | 10 | CDAE | null | CCOc1nc(-c2cccc(C)c2F)nc(=NC)[nH]1 | true | CCCC1CC(CC)CC(C2CCCC(C)C2C)C1 | N=c1nc(-c2ccccc2)nc[nH]1 | 262.288 | 69.1697 | 1.84842 | 4 | 1 |
CO[C@H]1C[C@@](CO)(NC(=O)[C@@H]2CC23CCCC3)C1 | 2,077,743,641 | DTHHBFRARITUFC-COPLHBTASA-N | 253.342 | 1.223 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@](CO)(NC(=O)[C@@H]2CC23CCCC3)C1 | true | CCC1CC(CC)(CC(C)C2CC23CCCC3)C1 | O=C(NC1CCC1)C1CC12CCCC2 | 253.342 | 66.9985 | 1.2228 | 3 | 2 |
CC[C@]1(C)OCC[C@H](CN2CC[C@@H]3[C@H](O)C[C@H]32)[C@@H]1O | 2,121,668,789 | NILSRZXKPILDKR-QLKXBERHSA-N | 269.385 | 1.008 | 0 | 10 | CDAE | null | CC[C@]1(C)OCC[C@H](CN2CC[C@@H]3[C@H](O)C[C@H]32)[C@@H]1O | true | CCC1(C)CCCC(CC2CCC3C(C)CC23)C1C | C1CC(CN2CCC3CCC32)CCO1 | 269.385 | 72.8536 | 1.0076 | 4 | 2 |
C[C@H](C(=O)O)N(C)C(=O)N[C@@H]1[C@@H]2[C@H]1CCC2(F)F | 2,309,461,770 | LVSOMFPOAYORJN-NGJRWZKOSA-N | 262.256 | 1.145 | 0 | 10 | CDAE | null | C[C@H](C(=O)O)N(C)C(=O)N[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | false | CC(C)C(C)C(C)C(C)CC1C2CCC(C)(C)C21 | C1CC2CC2C1 | 262.256 | 58.3415 | 1.1446 | 2 | 2 |
C[C@@H](CN(C)C(=O)c1cc[nH]c1)NC(=O)c1ccccc1 | 1,382,024,007 | GTZZIBCRWZVKCX-LBPRGKRZSA-N | 285.347 | 1.905 | 0 | 10 | CDAE | null | C[C@@H](CN(C)C(=O)c1cc[nH]c1)NC(=O)c1ccccc1 | true | CC(CC(C)C1CCCCC1)CC(C)C(C)C1CCCC1 | O=C(NCCNC(=O)c1cc[nH]c1)c1ccccc1 | 285.347 | 81.1234 | 1.9052 | 2 | 2 |
C[C@@](O)(C(=O)c1ncnc2cccnc12)c1ccco1 | 2,287,454,603 | FZLHOUMOCOJHCM-AWEZNQCLSA-N | 269.26 | 1.708 | 0 | 10 | CDAE | null | C[C@@](O)(C(=O)c1ncnc2cccnc12)c1ccco1 | true | CC(C1CCCC2CCCCC21)C(C)(C)C1CCCC1 | O=C(Cc1ccco1)c1ncnc2cccnc12 | 269.26 | 69.9423 | 1.7082 | 6 | 1 |
NC[C@H]1CCC[C@@H]1C(=O)N[C@@H]1CC[C@H]1C(F)(F)F | 2,312,199,302 | OYFGPMXPEOMPNH-UTINFBMNSA-N | 264.291 | 1.819 | 0 | 10 | CDAE | null | NC[C@H]1CCC[C@@H]1C(=O)N[C@@H]1CC[C@H]1C(F)(F)F | true | CCC1CCCC1C(C)CC1CCC1C(C)(C)C | O=C(NC1CCC1)C1CCCC1 | 264.291 | 60.5951 | 1.8185 | 2 | 2 |
CN(C)C(=O)CCCOC1([C@H]2CCCNC2)CC1 | 2,066,914,271 | MKHFDCYBEJRICL-LBPRGKRZSA-N | 254.374 | 1.404 | 0 | 10 | CDAE | null | CN(C)C(=O)CCCOC1([C@H]2CCCNC2)CC1 | true | CC(C)C(C)CCCCC1(C2CCCCC2)CC1 | C1CNCC(C2CC2)C1 | 254.374 | 71.4387 | 1.4036 | 3 | 1 |
COC(C)(C)COc1cc(C)c(C(=N)NO)c(C)n1 | 396,452,680 | RWEOCPRQPLHIIN-UHFFFAOYSA-N | 267.329 | 1.806 | 0 | 10 | CDAE | null | COC(C)(C)COc1cc(C)c(C(=N)NO)c(C)n1 | true | CCC(C)C1C(C)CC(CCC(C)(C)CC)CC1C | c1ccncc1 | 267.329 | 72.0449 | 1.80641 | 5 | 3 |
C[C@H](CNc1ccc(C(N)=S)nc1)CN1CCCC1 | 129,476,669 | VMTZEEJUJICWPG-LLVKDONJSA-N | 278.425 | 1.86 | 0 | 10 | CDAE | null | C[C@H](CNc1ccc(C(N)=S)nc1)CN1CCCC1 | true | CC(CCC1CCC(C(C)C)CC1)CC1CCCC1 | c1cncc(NCCCN2CCCC2)c1 | 278.425 | 83.4521 | 1.8596 | 4 | 2 |
CCC1(NC2(C(=O)O)CC([C@H]3CCNC3)C2)CCC1 | 2,351,277,010 | YSPUJMNAXQCPLL-BZUNDVKYSA-N | 266.385 | 1.752 | 0 | 10 | CDAE | null | CCC1(NC2(C(=O)O)CC([C@H]3CCNC3)C2)CCC1 | true | CCC1(CC2(C(C)C)CC(C3CCCC3)C2)CCC1 | C1CC(NC2CC(C3CCNC3)C2)C1 | 266.385 | 74.0762 | 1.7516 | 3 | 3 |
Cc1ccc(C(=O)[C@@]2(O)CN[C@]3(CCOC3)C2)cc1F | 2,155,266,524 | VTGANXBNXFYZMN-CABCVRRESA-N | 279.311 | 1.2 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)[C@@]2(O)CN[C@]3(CCOC3)C2)cc1F | true | CC1CCC(C(C)C2(C)CCC3(CCCC3)C2)CC1C | O=C(c1ccccc1)C1CNC2(CCOC2)C1 | 279.311 | 71.204 | 1.20032 | 4 | 2 |
O=C(N[C@@H]1CN[C@@H]2CCC[C@H]12)c1cccnc1Cl | 1,925,985,477 | XVKUPLOZVDGBKI-JMJZKYOTSA-N | 265.744 | 1.605 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CN[C@@H]2CCC[C@@H]21)c1cccnc1Cl | false | CC1CCCCC1C(C)CC1CCC2CCCC21 | O=C(NC1CNC2CCCC21)c1cccnc1 | 265.744 | 69.6329 | 1.6053 | 3 | 2 |
O=C(O)C1(C(=O)N2C[C@H]3CCC[C@](CO)(C3)C2)CCC1 | 2,357,619,404 | AOWKGNYNKZGGFI-FZMZJTMJSA-N | 281.352 | 1.252 | 0 | 10 | CDAE | null | O=C(O)C1(C(=O)N2C[C@H]3CCC[C@](CO)(C3)C2)CCC1 | true | CCC12CCCC(CC(C(C)C3(C(C)C)CCC3)C1)C2 | O=C(C1CCC1)N1CC2CCCC(C2)C1 | 281.352 | 71.9766 | 1.2524 | 3 | 2 |
Cn1cnc(CCNC[C@@H](F)CCN)c1Br | 1,975,974,784 | UXRPUZCCTJYQLH-QMMMGPOBSA-N | 293.184 | 1.002 | 0 | 10 | CDAE | null | Cn1cnc(CCNC[C@@H](F)CCN)c1Br | true | CCCC(C)CCCCC1CCC(C)C1C | c1c[nH]cn1 | 293.184 | 66.0491 | 1.0016 | 4 | 2 |
CN(C[C@@H]1[C@H]2CN[C@@H]1C2)C[C@]12CCC[C@H]1OCC2 | 2,311,816,828 | RBBIVFZEJABWDZ-KJWHEZOQSA-N | 250.386 | 1.485 | 0 | 10 | CDAE | null | CN(C[C@@H]1[C@H]2CN[C@@H]1C2)C[C@]12CCC[C@H]1OCC2 | true | CC(CC1C2CCC1C2)CC12CCCC1CCC2 | C1CC2OCCC2(CNCC2C3CNC2C3)C1 | 250.386 | 71.5257 | 1.4853 | 3 | 1 |
Cn1c(Cl)cnc1CN[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | 393,481,148 | CKKOASRHQLKDCK-BDPUXZDNSA-N | 266.776 | 1.16 | 0 | 10 | CDAE | null | Cn1c(Cl)cnc1CN[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | true | CC1CCC(CCC2C3CC4CCC2C4C3)C1C | c1c[nH]c(CNC2C3CC4CNC2C4C3)n1 | 266.776 | 70.3404 | 1.1595 | 4 | 2 |
CC[C@](N)(CO)CCCOC[C@@H]1CSCCO1 | 2,303,115,447 | UHJUFWUDVMSVJA-VXGBXAGGSA-N | 263.403 | 1.015 | 0 | 10 | CDAE | null | CC[C@](N)(CO)CCCOC[C@@H]1CSCCO1 | true | CCC(C)(CC)CCCCCC1CCCCC1 | C1CSCCO1 | 263.403 | 71.4132 | 1.015 | 5 | 2 |
C[C@@H]1CC[C@H](CN[C@]2(C(=O)O)C[C@@H]3CSC[C@@H]3C2)O1 | 2,349,001,143 | GNRFBUMQDXSLLA-YGEZULPYSA-N | 285.409 | 1.74 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CN[C@@]2(C(=O)O)C[C@H]3CSC[C@H]3C2)O1 | false | CC1CCC(CCC2(C(C)C)CC3CCCC3C2)C1 | C1COC(CNC2CC3CSCC3C2)C1 | 285.409 | 75.4775 | 1.7399 | 4 | 2 |
CN[C@H](c1cnn(C(C)(C)C)c1)[C@@]1(O)C[C@H](C)N(C)C1 | 2,148,112,891 | FFPKJFMEHHSIBP-NJZAAPMLSA-N | 280.416 | 1.354 | 0 | 10 | CDAE | null | CN[C@H](c1cnn(C(C)(C)C)c1)[C@@]1(O)C[C@H](C)N(C)C1 | true | CCC(C1CCC(C(C)(C)C)C1)C1(C)CC(C)C(C)C1 | c1n[nH]cc1CC1CCNC1 | 280.416 | 80.6825 | 1.3537 | 5 | 2 |
C[C@]1(C(F)(F)F)C[C@H]1NC(=O)CNCCC(F)(F)F | 2,105,429,214 | AKMUBBIEHFTRDT-SVRRBLITSA-N | 292.223 | 1.986 | 0 | 10 | CDAE | null | C[C@]1(C(F)(F)F)C[C@H]1NC(=O)CNCCC(F)(F)F | true | CC(CCCCC(C)(C)C)CC1CC1(C)C(C)(C)C | C1CC1 | 292.223 | 54.2514 | 1.9855 | 2 | 2 |
C1C[C@@H]2OCC[C@]2(CNC[C@H]2C[C@H]3CNC[C@H]2C3)C1 | 2,104,585,563 | VBMWTYCXQMHPBB-OTJKEOIZSA-N | 264.413 | 1.781 | 0 | 10 | CDAE | null | C1C[C@@H]2OCC[C@]2(CNC[C@H]2C[C@H]3CNC[C@H]2C3)C1 | true | C1CC2CC(C1)C(CCCC13CCCC1CCC3)C2 | C1CC2OCCC2(CNCC2CC3CNCC2C3)C1 | 264.413 | 76.0844 | 1.7808 | 3 | 2 |
O=C(N[C@@H]1C[C@@H]1C(F)(F)F)c1ccnc(Cl)n1 | 1,998,619,862 | XWWSZJNFGAHKHT-UJURSFKZSA-N | 265.622 | 1.811 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@@H]1C(F)(F)F)c1ccnc(Cl)n1 | true | CC1CCCC(C(C)CC2CC2C(C)(C)C)C1 | O=C(NC1CC1)c1ccncn1 | 265.622 | 52.4582 | 1.8106 | 3 | 1 |
CO[C@]1(CN(C)C[C@@H]2[C@@H](C)CCN[C@@H]2C)CCCOC1 | 2,186,431,721 | KRDCAGTVXSSJPN-JJXSEGSLSA-N | 284.444 | 1.748 | 0 | 10 | CDAE | null | CO[C@]1(CN(C)C[C@@H]2[C@@H](C)CCN[C@@H]2C)CCCOC1 | true | CCC1(CC(C)CC2C(C)CCCC2C)CCCCC1 | C1CNCC(CNCC2CCCOC2)C1 | 284.444 | 82.0257 | 1.7479 | 4 | 1 |
C[C@@H](CNC(=O)NC[C@@H]1C[C@H]1C1CC1)[C@@H](F)C(=O)O | 2,332,666,397 | CLMYHRCOBPXQFQ-DMLMCSCLSA-N | 272.32 | 1.391 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)NC[C@@H]1C[C@H]1C1CC1)[C@@H](F)C(=O)O | true | CC(CCC(C)C(C)C(C)C)CCC1CC1C1CC1 | C1CC1C1CC1 | 272.32 | 67.4182 | 1.3905 | 2 | 3 |
CCNc1cncc(SC[C@]2(OC)CCOC2)n1 | 2,257,749,266 | IEUJXNCNZWEDPG-LBPRGKRZSA-N | 269.37 | 1.806 | 0 | 10 | CDAE | null | CCNc1cncc(SC[C@]2(OC)CCOC2)n1 | true | CCCC1CCCC(CCC2(CC)CCCC2)C1 | c1cnc(SCC2CCOC2)cn1 | 269.37 | 72.0957 | 1.806 | 6 | 1 |
CC[C@H](CSC)N1C(=O)C(C)(C)NC(=O)[C@H]1C(C)C | 134,241,279 | YWMIOLKPHYXQOC-GHMZBOCLSA-N | 286.441 | 1.89 | 0 | 10 | CDAE | null | CC[C@H](CSC)N1C(=O)C(C)(C)NC(=O)[C@H]1C(C)C | true | CCCC(CC)C1C(C(C)C)C(C)CC(C)(C)C1C | O=C1CNC(=O)CN1 | 286.441 | 80.1547 | 1.8896 | 3 | 1 |
CC(C)(C)OC(=O)NC(C)(C)[C@H](O)C(=O)N1CCCC1 | 1,882,246,622 | VDYWVRGJFLWHFJ-SNVBAGLBSA-N | 286.372 | 1.273 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC(C)(C)[C@H](O)C(=O)N1CCCC1 | true | CC(CC(C)(C)C)CC(C)(C)C(C)C(C)C1CCCC1 | C1CCNC1 | 286.372 | 75.2695 | 1.273 | 4 | 2 |
CCN[C@@H](c1ccn(C)n1)[C@]1(O)CCOCC12CCC2 | 2,150,694,154 | WLBKNNDLWATRMV-DZGCQCFKSA-N | 279.384 | 1.392 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccn(C)n1)[C@]1(O)CCOCC12CCC2 | true | CCCC(C1CCC(C)C1)C1(C)CCCCC12CCC2 | c1cc(CC2CCOCC23CCC3)n[nH]1 | 279.384 | 76.2955 | 1.3924 | 5 | 2 |
Cn1ccnc1CNc1cnc(C(F)(F)F)cn1 | 1,161,911,234 | AROGAASUWOZKJJ-UHFFFAOYSA-N | 257.219 | 1.841 | 0 | 10 | CDAE | null | Cn1ccnc1CNc1cnc(C(F)(F)F)cn1 | true | CC1CCCC1CCC1CCC(C(C)(C)C)CC1 | c1cnc(NCc2ncc[nH]2)cn1 | 257.219 | 57.5687 | 1.841 | 5 | 1 |
CC(C)SCCN1CCO[C@@H](Cn2cccn2)C1 | 336,789,690 | URFZDEPOMMBROR-CYBMUJFWSA-N | 269.414 | 1.726 | 0 | 10 | CDAE | null | CC(C)SCCN1CCO[C@@H](Cn2cccn2)C1 | true | CC(C)CCCC1CCCC(CC2CCCC2)C1 | c1cnn(CC2CNCCO2)c1 | 269.414 | 76.001 | 1.7255 | 5 | 0 |
Cn1ncc(COc2cccc(Cl)c2C=O)n1 | 310,317,446 | XTUIZJNTAMAXOI-UHFFFAOYSA-N | 251.673 | 1.86 | 0 | 10 | CDAE | null | Cn1ncc(COc2cccc(Cl)c2C=O)n1 | true | CCC1C(C)CCCC1CCC1CCC(C)C1 | c1ccc(OCc2cn[nH]n2)cc1 | 251.673 | 62.1745 | 1.86 | 5 | 0 |
C[C@H](O)[C@@H]1CCN(C[C@H]2CCCC(F)(F)[C@@H]2O)C1 | 2,035,232,558 | NTAOJRDAWBNSOY-IRCOFANPSA-N | 263.328 | 1.485 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1CCN(C[C@H]2CCCC(F)(F)[C@@H]2O)C1 | true | CC(C)C1CCC(CC2CCCC(C)(C)C2C)C1 | C1CCC(CN2CCCC2)CC1 | 263.328 | 64.5226 | 1.4854 | 3 | 2 |
CC(C)CO[C@@H](C)C(=O)NCCCNC(=O)C(C)(F)F | 1,686,858,905 | ZDWLHADVLLLTMC-JTQLQIEISA-N | 294.342 | 1.325 | 0 | 10 | CDAE | null | CC(C)CO[C@@H](C)C(=O)NCCCNC(=O)C(C)(F)F | true | CC(C)CCC(C)C(C)CCCCCC(C)C(C)(C)C | 294.342 | 71.5094 | 1.3252 | 3 | 2 | |
CO[C@H]1C[C@@H](OC)CN(C[C@H]2CC[C@@H]2CNC2CC2)C1 | 2,237,259,194 | GWCOHBSCEJWTIO-XOUADPBQSA-N | 282.428 | 1.5 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](OC)CN(C[C@H]2CC[C@@H]2CNC2CC2)C1 | false | CCC1CC(CC)CC(CC2CCC2CCC2CC2)C1 | C1CCN(CC2CCC2CNC2CC2)CC1 | 282.428 | 79.8897 | 1.5003 | 4 | 1 |
CO[C@H]1CNC[C@@H](CN2CCCCCN(C)CCC2)C1 | 2,155,846,817 | WZFYSJXGYQTUNZ-JKSUJKDBSA-N | 283.46 | 1.419 | 0 | 10 | CDAE | null | CO[C@H]1CNC[C@@H](CN2CCCCCN(C)CCC2)C1 | true | CCC1CCCC(CC2CCCCCC(C)CCC2)C1 | C1CCNCCCN(CC2CCCNC2)CC1 | 283.46 | 84.1787 | 1.4187 | 4 | 1 |
COC(=O)[C@@H]1CC[C@@]1(C)C(=O)N(C)Cc1cnc(C)s1 | 2,233,128,695 | YDBICAVWCZVUMQ-SMDDNHRTSA-N | 296.392 | 1.999 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@]1(C)C(=O)N(C)Cc1cnc(C)s1 | true | CCC(C)C1CCC1(C)C(C)C(C)CC1CCC(C)C1 | O=C(NCc1cncs1)C1CCC1 | 296.392 | 76.172 | 1.99922 | 5 | 0 |
O=C(CO[C@H]1CCNC1)N1CC[C@]23CCCC[C@@]2(C1)C3 | 2,195,104,131 | JIDSRLVWIWTVOP-BPUTZDHNSA-N | 278.396 | 1.548 | 0 | 10 | CDAE | null | O=C(CO[C@H]1CCNC1)N1CC[C@]23CCCC[C@@]2(C1)C3 | true | CC(CCC1CCCC1)C1CCC23CCCCC2(C1)C3 | O=C(COC1CCNC1)N1CCC23CCCCC2(C1)C3 | 278.396 | 76.3747 | 1.5477 | 3 | 1 |
N[C@H]1C[C@@H]2[C@H](C(=O)CCCOC(F)(F)F)[C@@H]2C1 | 2,019,807,724 | FGPQUUUMTOIQFK-XYYXLIQBSA-N | 251.248 | 1.855 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2[C@H](C1)[C@@H]2C(=O)CCCOC(F)(F)F | false | CC1CC2C(C1)C2C(C)CCCCC(C)(C)C | C1CC2CC2C1 | 251.248 | 53.9274 | 1.8554 | 3 | 1 |
CC(C)(C)SC[C@@H](N)C(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 | 2,232,051,623 | OBRLYTDXRYGJIZ-IRCOFANPSA-N | 286.441 | 1.075 | 0 | 10 | CDAE | null | CC(C)(C)SC[C@@H](N)C(=O)N1C[C@@H]2CC[C@@H](O)[C@@H]2C1 | false | CC(CCC(C)(C)C)C(C)C1CC2CCC(C)C2C1 | C1CC2CNCC2C1 | 286.441 | 78.9872 | 1.0747 | 4 | 2 |
CC(C)N(CC1CCNCC1)[C@H]1CC(=O)N2CCC[C@@H]12 | 312,363,342 | HIZXCHQQHSEXFP-GJZGRUSLSA-N | 279.428 | 1.46 | 0 | 10 | CDAE | null | CC(C)N(CC1CCNCC1)[C@H]1CC(=O)N2CCC[C@@H]12 | true | CC(C)C(CC1CCCCC1)C1CC(C)C2CCCC21 | O=C1CC(NCC2CCNCC2)C2CCCN12 | 279.428 | 80.5757 | 1.4597 | 3 | 1 |
O=C(O)c1ccc(C(=O)NCC[C@@]23CC[C@H]2CNC3)o1 | 2,205,218,464 | VKQOONNIWHDUKW-LKFCYVNXSA-N | 278.308 | 1.097 | 0 | 10 | CDAE | null | O=C(O)c1ccc(C(=O)NCC[C@@]23CC[C@H]2CNC3)o1 | true | CC(C)C1CCC(C(C)CCCC23CCCC2CC3)C1 | O=C(NCCC12CCC1CNC2)c1ccco1 | 278.308 | 70.6442 | 1.0973 | 4 | 3 |
CC(C)(C)c1n[nH]c(=NCCN=S(C)(C)=O)s1 | 2,024,978,800 | BUDKBFZWCJUGOE-UHFFFAOYSA-N | 276.431 | 1.397 | 0 | 10 | CDAE | null | CC(C)(C)c1n[nH]c(=NCCN=S(C)(C)=O)s1 | true | CC(C)(C)CCCCC1CCC(C(C)(C)C)C1 | N=c1[nH]ncs1 | 276.431 | 72.8801 | 1.397 | 5 | 1 |
COC[C@]1(CN[C@H]2CCN(C)C2=O)CC=CCC1 | 2,047,716,696 | XHVHHRUTZQSGGT-GXTWGEPZSA-N | 252.358 | 1.18 | 0 | 10 | CDAE | null | COC[C@]1(CN[C@H]2CCN(C)C2=O)CC=CCC1 | true | CCCC1(CCC2CCC(C)C2C)CCCCC1 | O=C1NCCC1NCC1CC=CCC1 | 252.358 | 71.3447 | 1.1796 | 3 | 1 |
COc1ccccc1CC(=O)N(CCO)CC(C)C | 1,963,446,692 | HRWKJNBHGCZTGY-UHFFFAOYSA-N | 265.353 | 1.715 | 0 | 10 | CDAE | null | COc1ccccc1CC(=O)N(CCO)CC(C)C | true | CCCC(CC(C)C)C(C)CC1CCCCC1CC | c1ccccc1 | 265.353 | 75.2018 | 1.7146 | 3 | 1 |
Cc1ccncc1/C=C/C(=O)NC1CC(C(=O)O)C1 | 910,339,062 | XBQGYALTHGEIQN-NSCUHMNNSA-N | 260.293 | 1.383 | 0 | 10 | CDAE | null | Cc1ccncc1/C=C/C(=O)NC1CC(C(=O)O)C1 | true | CC(CC1CC(C(C)C)C1)CCC1CCCCC1C | O=C(C=Cc1cccnc1)NC1CCC1 | 260.293 | 70.2985 | 1.38262 | 3 | 2 |
CCOC(=O)CN[C@@]1(CO)C[C@H](C)CC(C)(C)C1 | 80,899,753 | JMZBHWRGECBSMD-RISCZKNCSA-N | 257.374 | 1.716 | 0 | 10 | CDAE | null | CCOC(=O)CN[C@@]1(CO)C[C@H](C)CC(C)(C)C1 | true | CCCC(C)CCC1(CC)CC(C)CC(C)(C)C1 | C1CCCCC1 | 257.374 | 71.2485 | 1.7164 | 4 | 2 |
C[C@H]1C[C@](CN)(N(C)[C@@H]2CCOC[C@@H]2F)C[C@@H](C)O1 | 2,130,208,297 | ZKFWHLJBJNOPGJ-VJTDZRGJSA-N | 274.38 | 1.33 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](CN)(N(C)[C@@H]2CCOC[C@@H]2F)C[C@H](C)O1 | false | CCC1(C(C)C2CCCCC2C)CC(C)CC(C)C1 | C1CC(NC2CCOCC2)CCO1 | 274.38 | 72.9114 | 1.3301 | 4 | 1 |
C[C@@H]1CO[C@@H]([C@@H](NN)c2cc(C(F)(F)F)nn2C)C1 | 718,503,149 | KFSDCNWPQGPWAK-IONOHQLYSA-N | 278.278 | 1.368 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@@H]([C@@H](NN)c2cc(C(F)(F)F)nn2C)C1 | true | CCC(C1CCC(C)C1)C1CC(C(C)(C)C)CC1C | c1cc(CC2CCCO2)[nH]n1 | 278.278 | 61.7951 | 1.3683 | 5 | 2 |
CN[C@H](CC(=O)N(C)CC[C@@H](C)OC)C(F)F | 2,009,687,347 | RDSYRTXOBUQZSY-RKDXNWHRSA-N | 252.305 | 1.113 | 0 | 10 | CDAE | null | CN[C@H](CC(=O)N(C)CC[C@@H](C)OC)C(F)F | true | CCC(C)CCC(C)C(C)CC(CC)C(C)C | 252.305 | 62.1937 | 1.113 | 3 | 1 | |
OCc1cccc(N[C@@H]2CNC[C@]3(CCCO3)C2)c1 | 1,924,226,733 | XNMQVBGYLDGTPT-GJZGRUSLSA-N | 262.353 | 1.502 | 0 | 10 | CDAE | null | OCc1cccc(N[C@@H]2CNC[C@]3(CCCO3)C2)c1 | true | CCC1CCCC(CC2CCCC3(CCCC3)C2)C1 | c1ccc(NC2CNCC3(CCCO3)C2)cc1 | 262.353 | 75.1792 | 1.5019 | 4 | 3 |
NCc1cc(Cl)ccc1N1CCCS(=O)(=O)CC1 | 236,206,045 | RSCBFUFBWPGNQE-UHFFFAOYSA-N | 288.8 | 1.424 | 0 | 10 | CDAE | null | NCc1cc(Cl)ccc1N1CCCS(=O)(=O)CC1 | true | CCC1CC(C)CCC1C1CCCC(C)(C)CC1 | O=S1(=O)CCCN(c2ccccc2)CC1 | 288.8 | 74.8272 | 1.4236 | 4 | 1 |
CC1(C)CC(=O)N(C[C@]23C[C@](C)(CCO2)C3)CCN1 | 2,228,671,923 | KDYGYNUOLQEDCE-GASCZTMLSA-N | 266.385 | 1.546 | 0 | 10 | CDAE | null | CC1(C)CC(=O)N(C[C@]23C[C@](C)(CCO2)C3)CCN1 | true | CC1CC(C)(C)CCCC1CC12CCCC(C)(C1)C2 | O=C1CCNCCN1CC12CC(CCO1)C2 | 266.385 | 73.9197 | 1.5461 | 3 | 1 |
O=C(O)C1(N2C[C@@H]3C[C@H](CO)C[C@@H](C3)C2)CCC1 | 2,322,250,613 | NYQVYYHNAGOAGC-ZSBIGDGJSA-N | 253.342 | 1.334 | 0 | 10 | CDAE | null | O=C(O)C1(N2C[C@@H]3C[C@H](CO)C[C@@H](C3)C2)CCC1 | true | CCC1CC2CC(C1)CC(C1(C(C)C)CCC1)C2 | C1CC2CC(C1)CN(C1CCC1)C2 | 253.342 | 67.1976 | 1.3341 | 3 | 2 |
CCC[C@H](CNC(=O)N(C)[C@@H](C(=O)O)[C@@H](C)CC)OC | 2,174,972,300 | UJHSOXBVKNEXOZ-QJPTWQEYSA-N | 288.388 | 1.942 | 0 | 10 | CDAE | null | CCC[C@H](CNC(=O)N(C)[C@@H](C(=O)O)[C@@H](C)CC)OC | true | CCCC(CC)CCC(C)C(C)C(C(C)C)C(C)CC | 288.388 | 77.7455 | 1.9422 | 3 | 2 |
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