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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1(CC(=O)NC2CC(N3CCCCC3)C2)CC1 | 646,469,496 | BWOVZZQLEYIZCF-UHFFFAOYSA-N | 265.401 | 1.249 | 0 | 10 | CDAE | null | NCC1(CC(=O)NC2CC(N3CCCCC3)C2)CC1 | true | CCC1(CC(C)CC2CC(C3CCCCC3)C2)CC1 | O=C(CC1CC1)NC1CC(N2CCCCC2)C1 | 265.401 | 75.7151 | 1.2485 | 3 | 2 |
COc1ccc([C@@H]([C@H](C)N)n2nc(C)nc2C)cc1 | 42,962,422 | OTQUUMNQNPWIJX-LKFCYVNXSA-N | 260.341 | 1.84 | 0 | 10 | CDAE | null | COc1ccc([C@@H]([C@H](C)N)n2nc(C)nc2C)cc1 | true | CCC1CCC(C(C(C)C)C2CC(C)CC2C)CC1 | c1ccc(Cn2cncn2)cc1 | 260.341 | 74.2784 | 1.84014 | 5 | 1 |
Cc1nnc2cc(-c3nnc4cncc(F)n34)ccn12 | 2,289,421,435 | VIMPWKOSGMPQSC-UHFFFAOYSA-N | 269.243 | 1.282 | 0 | 10 | CDAE | null | Cc1nnc2cc(-c3nnc4cncc(F)n34)ccn12 | true | CC1CCC2CC(C3CCC4CCCC(C)C43)CCC12 | c1cn2c(-c3ccn4cnnc4c3)nnc2cn1 | 269.243 | 67.458 | 1.28152 | 7 | 0 |
C[C@H]1O[C@@]2(CNCCCN3CCOC3=O)CC[C@H]1C2 | 1,900,957,546 | WFXPYQVKKZHSKI-DYEKYZERSA-N | 268.357 | 1.376 | 0 | 10 | CDAE | null | C[C@H]1O[C@@]2(CNCCCN3CCOC3=O)CC[C@H]1C2 | true | CC1CCCC1CCCCCC12CCC(C1)C(C)C2 | O=C1OCCN1CCCNCC12CCC(CO1)C2 | 268.357 | 71.0267 | 1.3759 | 4 | 1 |
NCCc1n[nH]c(NC(=O)c2cccn2C2CCC2)n1 | 2,183,124,978 | FUSBLJOZOJAGCI-UHFFFAOYSA-N | 274.328 | 1.085 | 0 | 10 | CDAE | null | NCCc1n[nH]c(NC(=O)c2cccn2C2CCC2)n1 | true | CCCC1CCC(CC(C)C2CCCC2C2CCC2)C1 | O=C(Nc1ncn[nH]1)c1cccn1C1CCC1 | 274.328 | 74.4143 | 1.0847 | 5 | 3 |
C[C@H]([C@@H]1CCN1)N1C[C@H](C(=O)O)C[C@@H](P(C)(C)=O)C1 | 2,344,062,714 | IHTQXIZMAOQMSZ-KKOKHZNYSA-N | 288.328 | 1.135 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CCN1)N1C[C@H](C(=O)O)C[C@@H](P(C)(C)=O)C1 | true | CC(C)C1CC(C(C)C2CCC2)CC(C(C)(C)C)C1 | C1CCN(CC2CCN2)CC1 | 288.328 | 76.428 | 1.1346 | 4 | 2 |
CCCN[C@H](C1=C[C@H]2CC[C@H]1C2)[C@@]1(O)CCOC1 | 2,081,593,178 | YRHCWTYEGLYUKB-DDHJSBNISA-N | 251.37 | 1.862 | 0 | 10 | CDAE | null | CCCN[C@H](C1=C[C@H]2CC[C@H]1C2)[C@@]1(O)CCOC1 | true | CCCCC(C1CC2CCC1C2)C1(C)CCCC1 | C1=C(CC2CCOC2)C2CCC1C2 | 251.37 | 71.3815 | 1.8623 | 3 | 2 |
C[C@@H]1NCCn2c(C(=O)NC[C@@H]3CC[C@@H](O)C3)ccc21 | 2,185,826,926 | QQTVREFWOPGGIV-QJPTWQEYSA-N | 277.368 | 1.043 | 0 | 10 | CDAE | null | C[C@@H]1NCCn2c(C(=O)NC[C@@H]3CC[C@@H](O)C3)ccc21 | true | CC1CCC(CCC(C)C2CCC3C(C)CCCC32)C1 | O=C(NCC1CCCC1)c1ccc2n1CCNC2 | 277.368 | 76.5307 | 1.0431 | 4 | 3 |
CC(C)[C@](N[C@@H]1CCN(C)C1)(C(=O)O)c1cccs1 | 2,348,330,217 | RNPVFYBDZHMVDO-BXUZGUMPSA-N | 282.409 | 1.978 | 0 | 10 | CDAE | null | CC(C)[C@](N[C@@H]1CCN(C)C1)(C(=O)O)c1cccs1 | true | CC1CCC(CC(C(C)C)(C(C)C)C2CCCC2)C1 | c1csc(CNC2CCNC2)c1 | 282.409 | 77.5085 | 1.9777 | 4 | 2 |
CCc1nc(NN)c(C)c(N2CC[C@H](OC(F)F)C2)n1 | 2,238,869,839 | WQIORLOTMZWSEN-QMMMGPOBSA-N | 287.314 | 1.451 | 0 | 10 | CDAE | null | CCc1nc(NN)c(C)c(N2CC[C@H](OC(F)F)C2)n1 | true | CCC1CC(CC)C(C)C(C2CCC(CC(C)C)C2)C1 | c1cc(N2CCCC2)ncn1 | 287.314 | 71.6641 | 1.45092 | 6 | 2 |
NN[C@H](C[C@H]1C[C@H]2C[C@H]2C1)c1cn2c(n1)COCC2 | 2,099,802,760 | ZQSFZAMSLLWPNW-WISYIIOYSA-N | 262.357 | 1.354 | 0 | 10 | CDAE | null | NN[C@H](C[C@@H]1C[C@@H]2C[C@@H]2C1)c1cn2c(n1)COCC2 | false | CCC(CC1CC2CC2C1)C1CC2CCCCC2C1 | c1c(CCC2CC3CC3C2)nc2n1CCOC2 | 262.357 | 70.8851 | 1.3539 | 5 | 2 |
CC[C@H](F)C(=O)N[C@H]1C[C@@H](NC[C@H]2CCCCO2)C1 | 1,366,154,764 | MGRYDEGILFXGMY-XQHKEYJVSA-N | 272.364 | 1.54 | 0 | 10 | CDAE | null | CC[C@H](F)C(=O)N[C@H]1C[C@@H](NC[C@H]2CCCCO2)C1 | true | CCC(C)C(C)CC1CC(CCC2CCCCC2)C1 | C1CCC(CNC2CCC2)OC1 | 272.364 | 71.7334 | 1.5404 | 3 | 2 |
O=C1CCC[C@@H]1CCN1C[C@H](O)[C@H](O)CC12CCC2 | 2,113,567,210 | MQVYRLWGSVQDQP-BNOWGMLFSA-N | 267.369 | 1.096 | 0 | 10 | CDAE | null | O=C1CCC[C@@H]1CCN1C[C@H](O)[C@H](O)CC12CCC2 | true | CC1CC(CCC2CCCC2C)C2(CCC2)CC1C | O=C1CCCC1CCN1CCCCC12CCC2 | 267.369 | 71.7506 | 1.0959 | 4 | 2 |
O=C(NC1CC(c2ncc[nH]2)C1)[C@H]1[C@H]2NCCCC[C@@H]21 | 2,181,595,467 | JJZVJNHKOAIYBM-ABLIHOLZSA-N | 274.368 | 1.16 | 0 | 10 | CDAE | null | O=C(NC1CC(c2ncc[nH]2)C1)[C@@H]1[C@H]2CCCCN[C@@H]21 | false | CC(CC1CC(C2CCCC2)C1)C1C2CCCCCC21 | O=C(NC1CC(c2ncc[nH]2)C1)C1C2CCCCNC21 | 274.368 | 75.1151 | 1.16 | 3 | 3 |
CCN[C@H](CCN(C)CCOC(F)F)C(C)(C)OC | 2,138,200,879 | CHXAVWYSKSPJSX-LLVKDONJSA-N | 282.375 | 1.951 | 0 | 10 | CDAE | null | CCN[C@H](CCN(C)CCOC(F)F)C(C)(C)OC | true | CCCC(CCC(C)CCCC(C)C)C(C)(C)CC | 282.375 | 72.6227 | 1.9506 | 4 | 1 | |
O=C(c1cc[nH]c1)N1CC(c2n[nH]c3c2COCC3)C1 | 1,434,418,604 | YYDSUFJURPCYLQ-UHFFFAOYSA-N | 272.308 | 1.05 | 0 | 10 | CDAE | null | O=C(c1cc[nH]c1)N1CC(c2n[nH]c3c2COCC3)C1 | true | CC(C1CCCC1)C1CC(C2CCC3CCCCC32)C1 | O=C(c1cc[nH]c1)N1CC(c2n[nH]c3c2COCC3)C1 | 272.308 | 71.3849 | 1.0501 | 3 | 2 |
C[C@@H]1C[C@H](C(=O)O)[C@@H](C(=O)N[C@H]2CCN(C3CC3)C2)C1 | 253,162,485 | VXFSKZYUBXQJHB-UKJIMTQDSA-N | 280.368 | 1.086 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)O)[C@@H](C(=O)N[C@H]2CCN(C3CC3)C2)C1 | true | CC1CC(C(C)C)C(C(C)CC2CCC(C3CC3)C2)C1 | O=C(NC1CCN(C2CC2)C1)C1CCCC1 | 280.368 | 74.1565 | 1.0862 | 3 | 2 |
CC[C@H](NC(=O)CCCCCO)c1noc(C)n1 | 1,621,746,794 | DHZUGMOYVUHPAW-JTQLQIEISA-N | 255.318 | 1.498 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)CCCCCO)c1noc(C)n1 | true | CCCCCCC(C)CC(CC)C1CCC(C)C1 | c1ncon1 | 255.318 | 65.7635 | 1.49802 | 5 | 2 |
CC(C)CN1CCO[C@H](CN2CC[C@H](CC(=O)O)C2)C1 | 89,713,698 | YEFMXLALBSSGBF-ZIAGYGMSSA-N | 284.4 | 1.14 | 0 | 10 | CDAE | null | CC(C)CN1CCO[C@H](CN2CC[C@H](CC(=O)O)C2)C1 | true | CC(C)CC1CCCC(CC2CCC(CC(C)C)C2)C1 | C1CCN(CC2CNCCO2)C1 | 284.4 | 77.8178 | 1.1398 | 4 | 1 |
Cc1ncsc1[C@H](C)N(C)[C@H]1[C@@H](N)COC1(C)C | 2,222,080,472 | XHRGQPKQCLJEIZ-NHCYSSNCSA-N | 269.414 | 1.949 | 0 | 10 | CDAE | null | Cc1ncsc1[C@H](C)N(C)[C@H]1[C@@H](N)COC1(C)C | true | CC1CCCC1C(C)C(C)C1C(C)CCC1(C)C | c1ncc(CNC2CCOC2)s1 | 269.414 | 74.8234 | 1.94902 | 5 | 1 |
CC[C@@H](C)CN(CC)S(=O)(=O)N(C)CCCNC | 93,265,866 | RGQGSSIPRFJAJP-GFCCVEGCSA-N | 279.45 | 1.141 | 0 | 10 | CDAE | null | CC[C@@H](C)CN(CC)S(=O)(=O)N(C)CCCNC | true | CCCCCC(C)C(C)(C)C(CC)CC(C)CC | 279.45 | 76.7955 | 1.1405 | 3 | 1 | |
COC1CCC([C@@](C)(OCC(=O)O)C(OC)OC)CC1 | 2,290,819,272 | DOYDABNPAXEPBN-QIMFLAQGSA-N | 290.356 | 1.67 | 0 | 10 | CDAE | null | COC1CCC([C@@](C)(OCC(=O)O)C(OC)OC)CC1 | true | CCC1CCC(C(C)(CCC(C)C)C(CC)CC)CC1 | C1CCCCC1 | 290.356 | 72.5538 | 1.6704 | 5 | 1 |
COC(=O)c1cc(Cl)nc(OC[C@@H]2CCNC2)c1 | 2,259,059,233 | DHZOAMPZNSQLJN-MRVPVSSYSA-N | 270.716 | 1.51 | 0 | 10 | CDAE | null | COC(=O)c1cc(Cl)nc(OC[C@@H]2CCNC2)c1 | true | CCC(C)C1CC(C)CC(CCC2CCCC2)C1 | c1ccc(OCC2CCNC2)nc1 | 270.716 | 67.0582 | 1.5099 | 5 | 1 |
C[C@@H]1O[C@]2(C(=O)c3ccc4ncncc4c3)C[C@@]1(N)C2 | 2,280,798,048 | FOSAYVCURZNWDZ-LNHVQRHZSA-N | 269.304 | 1.461 | 0 | 10 | CDAE | null | C[C@@H]1O[C@]2(C(=O)c3ccc4ncncc4c3)C[C@@]1(N)C2 | true | CC1CC2(C(C)C3CCC4CCCCC4C3)CC1(C)C2 | O=C(c1ccc2ncncc2c1)C12CC(CO1)C2 | 269.304 | 73.2989 | 1.4613 | 5 | 1 |
CCn1c(O)nnc1NC(=O)c1cc(C)cc(N)c1 | 2,141,415,126 | GFBRFZLUQQVTNG-UHFFFAOYSA-N | 261.285 | 1.147 | 0 | 10 | CDAE | null | CCn1c(O)nnc1NC(=O)c1cc(C)cc(N)c1 | true | CCC1C(C)CCC1CC(C)C1CC(C)CC(C)C1 | O=C(Nc1nnc[nH]1)c1ccccc1 | 261.285 | 70.9054 | 1.14652 | 6 | 3 |
CCOc1c(N)cccc1C(=O)N1CC[C@H](CO)[C@H]1C | 386,330,417 | VKISBXHTSPFKIQ-GHMZBOCLSA-N | 278.352 | 1.51 | 0 | 10 | CDAE | null | CCOc1c(N)cccc1C(=O)N1CC[C@H](CO)[C@H]1C | true | CCCC1C(C)CCCC1C(C)C1CCC(CC)C1C | O=C(c1ccccc1)N1CCCC1 | 278.352 | 77.7147 | 1.5104 | 4 | 2 |
CO[C@H]1CC(O)(C(=O)C[C@]23CO[C@](C)(C2)C3)C[C@@H]1OC | 2,202,764,256 | WUENGCSONUUBCG-AUZPSNTRSA-N | 284.352 | 1.07 | 0 | 10 | CDAE | null | CO[C@H]1CC(O)(C(=O)C[C@]23CO[C@](C)(C2)C3)C[C@@H]1OC | true | CCC1CC(C)(C(C)CC23CCC(C)(C2)C3)CC1CC | O=C(CC12COC(C1)C2)C1CCCC1 | 284.352 | 71.4258 | 1.0696 | 5 | 1 |
Cc1ccncc1CN(C)C(=O)N[C@@H]1CC12CCNCC2 | 612,990,215 | PXTXMFOSKHECHD-CQSZACIVSA-N | 288.395 | 1.674 | 0 | 10 | CDAE | null | Cc1ccncc1CN(C)C(=O)N[C@@H]1CC12CCNCC2 | true | CC(CC1CCCCC1C)C(C)CC1CC12CCCCC2 | O=C(NCc1cccnc1)NC1CC12CCNCC2 | 288.395 | 81.9144 | 1.67352 | 3 | 2 |
C[C@@H](CNC(=O)c1ccc(N(C)C)c(C=O)c1)CN(C)C | 1,637,800,553 | ILLXXRSWXACDCX-LBPRGKRZSA-N | 291.395 | 1.493 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)c1ccc(N(C)C)c(C=O)c1)CN(C)C | true | CCC1CC(C(C)CCC(C)CC(C)C)CCC1C(C)C | c1ccccc1 | 291.395 | 86.2077 | 1.4926 | 4 | 1 |
COc1cc(COC(=O)c2ccnnc2)cc(OC)c1 | 2,283,483,903 | VGHHCCNWCGWSPS-UHFFFAOYSA-N | 274.276 | 1.851 | 0 | 10 | CDAE | null | COc1cc(COC(=O)c2ccnnc2)cc(OC)c1 | true | CCC1CC(CC)CC(CCC(C)C2CCCCC2)C1 | O=C(OCc1ccccc1)c1ccnnc1 | 274.276 | 70.6975 | 1.8508 | 6 | 0 |
CN[C@@H]1CCN(CC2(C(=O)OC)CCCC2)C[C@H]1C | 2,230,851,874 | CLCLVHWSADQPSP-CHWSQXEVSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | CN[C@@H]1CCN(CC2(C(=O)OC)CCCC2)C[C@H]1C | true | CCC1CCC(CC2(C(C)CC)CCCC2)CC1C | C1CCN(CC2CCCC2)CC1 | 268.401 | 75.9857 | 1.6496 | 4 | 1 |
CC[C@@H]1CN(C)CCN1C(=O)[C@@H](c1cscn1)N(C)C | 2,063,756,158 | YBHGOJLLLAXEQP-DGCLKSJQSA-N | 296.44 | 1.298 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C)CCN1C(=O)[C@@H](c1cscn1)N(C)C | true | CCC1CC(C)CCC1C(C)C(C(C)C)C1CCCC1 | O=C(Cc1cscn1)N1CCNCC1 | 296.44 | 81.831 | 1.2984 | 5 | 0 |
CCCC(=O)NCCCN[C@@H](C)c1ncccc1O | 2,140,360,784 | MOTCAPXVGVCQRK-NSHDSACASA-N | 265.357 | 1.744 | 0 | 10 | CDAE | null | CCCC(=O)NCCCN[C@@H](C)c1ncccc1O | true | CCCC(C)CCCCCC(C)C1CCCCC1C | c1ccncc1 | 265.357 | 74.8542 | 1.7442 | 4 | 3 |
O=C(O)[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@H]1F | 2,120,635,924 | OJKGSVILJLYBNB-RNFRBKRXSA-N | 278.205 | 1.959 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@H]1F | true | CC(C)C1CC(C2CCCC(C(C)(C)C)C2)CC1C | c1ccc(N2CCCC2)nc1 | 278.205 | 57.4738 | 1.9593 | 3 | 1 |
CCc1cnc([C@@H](O)[C@@H](N)c2cnc3n2CCC3)s1 | 2,091,591,147 | XGDOPLYWANAKOF-RYUDHWBXSA-N | 278.381 | 1.582 | 0 | 10 | CDAE | null | CCc1cnc([C@@H](O)[C@@H](N)c2cnc3n2CCC3)s1 | true | CCC1CCC(C(C)C(C)C2CCC3CCCC32)C1 | c1csc(CCc2cnc3n2CCC3)n1 | 278.381 | 73.9282 | 1.5816 | 6 | 2 |
CC(C)C(C)(C)NCc1nccn1S(=O)(=O)N(C)C | 516,220,629 | YPUDVDUPDQUIJF-UHFFFAOYSA-N | 288.417 | 1.062 | 0 | 10 | CDAE | null | CC(C)C(C)(C)NCc1nccn1S(=O)(=O)N(C)C | true | CC(C)C(C)(C)CCC1CCCC1C(C)(C)C(C)C | c1c[nH]cn1 | 288.417 | 75.9885 | 1.0618 | 5 | 1 |
CCC1C[C@@H]2C(=O)N(C[C@H](O)C3CC3)C(=O)[C@H]2C1 | 253,214,686 | CJFOXUWFLIJSMM-SRVKXCTJSA-N | 251.326 | 1.179 | 0 | 10 | CDAE | null | CCC1C[C@@H]2C(=O)N(C[C@H](O)C3CC3)C(=O)[C@H]2C1 | true | CCC1CC2C(C)C(CC(C)C3CC3)C(C)C2C1 | O=C1C2CCCC2C(=O)N1CCC1CC1 | 251.326 | 65.4458 | 1.1785 | 3 | 1 |
COCc1cncc(C(=O)N2C[C@@H](C)[C@H](CC(=O)O)C2)c1 | 910,854,825 | MITMARBWJNXHLX-ZWNOBZJWSA-N | 292.335 | 1.411 | 0 | 10 | CDAE | null | COCc1cncc(C(=O)N2C[C@@H](CC(=O)O)[C@H](C)C2)c1 | false | CCCC1CCCC(C(C)C2CC(C)C(CC(C)C)C2)C1 | O=C(c1cccnc1)N1CCCC1 | 292.335 | 75.7603 | 1.4108 | 4 | 1 |
CCOC1(C(=O)c2cnn(C3COC3)c2)CCCC1 | 2,278,921,045 | HKNVXOYJJIOGIN-UHFFFAOYSA-N | 264.325 | 1.986 | 0 | 10 | CDAE | null | CCOC1(C(=O)c2cnn(C3COC3)c2)CCCC1 | true | CCCC1(C(C)C2CCC(C3CCC3)C2)CCCC1 | O=C(c1cnn(C2COC2)c1)C1CCCC1 | 264.325 | 69.2385 | 1.9864 | 5 | 0 |
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1Nc1ccn2nncc2c1 | 1,886,712,762 | MLYJBSBFUCZERK-RYUDHWBXSA-N | 289.339 | 1.807 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@H]1C[C@@H]1Nc1ccn2nncc2c1 | true | CC(CC1CC1CC1CCC2CCCC2C1)CC(C)(C)C | c1cn2nncc2cc1NC1CC1 | 289.339 | 78.1724 | 1.8068 | 6 | 2 |
CO[C@@H]1CC[C@H]1C(=O)N1CC[C@](CN)(C(C)(C)C)C1 | 2,227,839,837 | ZYFSIBUIAXGKJA-LALPHHSUSA-N | 268.401 | 1.635 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1C(=O)N1CC[C@](CN)(C(C)(C)C)C1 | true | CCC1CCC1C(C)C1CCC(CC)(C(C)(C)C)C1 | O=C(C1CCC1)N1CCCC1 | 268.401 | 75.6604 | 1.6349 | 3 | 1 |
Cc1ccoc1CNC(=O)N[C@@H]1C[C@@H]2C[C@@]2(C(=O)O)C1 | 713,034,074 | MTGPPWJOUPOLRR-GPCCPHFNSA-N | 278.308 | 1.641 | 0 | 10 | CDAE | null | Cc1ccoc1CNC(=O)N[C@@H]1C[C@@H]2C[C@@]2(C(=O)O)C1 | true | CC(CCC1CCCC1C)CC1CC2CC2(C(C)C)C1 | O=C(NCc1ccco1)NC1CC2CC2C1 | 278.308 | 70.0142 | 1.64052 | 3 | 3 |
CCN1[C@H]2CC[C@@H]1C[C@H](CNC(=O)[C@H](COC)OC)C2 | 1,402,439,408 | KVBATYYAQROPRE-CRWXNKLISA-N | 284.4 | 1.027 | 0 | 10 | CDAE | null | CCN1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)[C@H](COC)OC)C2 | false | CCCC(CC)C(C)CCC1CC2CCC(C1)C2CC | C1CC2CCC(C1)N2 | 284.4 | 77.5967 | 1.0269 | 4 | 1 |
O=C(N[C@H]1CO[C@H](C2CC2)C1)C1CN(CC(F)(F)F)C1 | 629,134,243 | ACUOJWHEAZILOL-MNOVXSKESA-N | 292.301 | 1.164 | 0 | 10 | CDAE | null | O=C(N[C@H]1CO[C@H](C2CC2)C1)C1CN(CC(F)(F)F)C1 | true | CC(CC1CCC(C2CC2)C1)C1CC(CC(C)(C)C)C1 | O=C(NC1COC(C2CC2)C1)C1CNC1 | 292.301 | 64.9967 | 1.1642 | 3 | 1 |
O[C@H](COCc1cccs1)CN1C[C@H](O)C12CCC2 | 2,136,744,713 | HFAXJHACRCTDGY-AAEUAGOBSA-N | 283.393 | 1.225 | 0 | 10 | CDAE | null | O[C@H](COCc1cccs1)CN1C[C@H](O)C12CCC2 | true | CC(CCCC1CCCC1)CC1CC(C)C12CCC2 | c1csc(COCCCN2CCC23CCC3)c1 | 283.393 | 74.1436 | 1.2248 | 5 | 2 |
CCC[C@@](C)(NC(=O)N1C[C@@H](OC)C2(CC2)C1)C(=O)O | 2,149,726,605 | CPOJKIGEVDBAQO-ZWNOBZJWSA-N | 284.356 | 1.45 | 0 | 10 | CDAE | null | CCC[C@@](C)(NC(=O)N1C[C@@H](OC)C2(CC2)C1)C(=O)O | true | CCCC(C)(CC(C)C1CC(CC)C2(CC2)C1)C(C)C | C1CC2(CC2)CN1 | 284.356 | 73.5175 | 1.4502 | 3 | 2 |
C[C@@H](CN(C)C(=O)[C@@](C)(N)C(F)F)C(C)(F)F | 2,004,466,756 | OYQNDIUWFDDFPS-RCOVLWMOSA-N | 258.259 | 1.719 | 0 | 10 | CDAE | null | C[C@@H](CN(C)C(=O)[C@@](C)(N)C(F)F)C(C)(F)F | true | CC(CC(C)C(C)(C)C)C(C)C(C)(C)C(C)C | 258.259 | 56.0184 | 1.7186 | 2 | 1 | |
CCCNCCOCc1cn(C[C@H]2C[C@H]2COC)nn1 | 2,190,075,918 | RMOASYPEPZTSBP-OLZOCXBDSA-N | 282.388 | 1.077 | 0 | 10 | CDAE | null | CCCNCCOCc1cn(C[C@H]2C[C@H]2COC)nn1 | true | CCCCCCCCC1CCC(CC2CC2CCC)C1 | c1cn(CC2CC2)nn1 | 282.388 | 76.3117 | 1.0768 | 6 | 1 |
CCCN[C@@H]1CCC[C@H]2CN(CC(=O)NC(C)C)C[C@H]21 | 2,149,368,499 | KJDSAZZXYKQWJT-RRFJBIMHSA-N | 281.444 | 1.611 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCC[C@H]2CN(CC(=O)NC(C)C)C[C@H]21 | true | CCCCC1CCCC2CC(CC(C)CC(C)C)CC12 | C1CCC2CNCC2C1 | 281.444 | 82.6314 | 1.6111 | 3 | 2 |
CN1C[C@H](N2C[C@H](CN)C3(CCC3)C2)CC1(C)C | 694,105,399 | XZDUMFSXINASMU-QWHCGFSZSA-N | 251.418 | 1.53 | 0 | 10 | CDAE | null | CN1C[C@H](N2C[C@H](CN)C3(CCC3)C2)CC1(C)C | true | CCC1CC(C2CC(C)C(C)(C)C2)CC12CCC2 | C1CC2(C1)CCN(C1CCNC1)C2 | 251.418 | 75.5154 | 1.5299 | 3 | 1 |
CNCCCCCC(=O)NC[C@H]1CC[C@H](CC(=O)O)C1 | 2,184,253,924 | MKYXNNWQOVMTIZ-STQMWFEESA-N | 284.4 | 1.773 | 0 | 10 | CDAE | null | CNCCCCCC(=O)NC[C@H]1CC[C@H](CC(=O)O)C1 | true | CCCCCCCC(C)CCC1CCC(CC(C)C)C1 | C1CCCC1 | 284.4 | 78.4882 | 1.7734 | 3 | 3 |
CO[C@@H]1CC[C@@H](CN(C)c2nc(C)nc(NN)c2C)C1 | 2,174,901,522 | CWEBVAZVCGIRHY-VXGBXAGGSA-N | 279.388 | 1.63 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H](CN(C)c2nc(C)nc(NN)c2C)C1 | true | CCC1CCC(CC(C)C2CC(C)CC(CC)C2C)C1 | c1cc(NCC2CCCC2)ncn1 | 279.388 | 80.7241 | 1.63034 | 6 | 2 |
CC1(C)C[C@@H](CO)N(C[C@@H]2OCCOC2(C)C)C1 | 2,066,867,110 | NXOSRKRKCSRNBC-RYUDHWBXSA-N | 257.374 | 1.273 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](CO)N(C[C@@H]2OCCOC2(C)C)C1 | true | CCC1CC(C)(C)CC1CC1CCCCC1(C)C | C1CCN(CC2COCCO2)C1 | 257.374 | 70.6158 | 1.2732 | 4 | 1 |
CCC[C@H](N)C(=O)N1CCC[C@H](OC(F)(F)F)C1 | 2,222,975,558 | NBMVVGCFDVULSU-IUCAKERBSA-N | 268.279 | 1.641 | 0 | 10 | CDAE | null | CCC[C@H](N)C(=O)N1CCC[C@H](OC(F)(F)F)C1 | true | CCCC(C)C(C)C1CCCC(CC(C)(C)C)C1 | C1CCNCC1 | 268.279 | 59.6254 | 1.6412 | 3 | 1 |
NC(=O)CC[C@@H](N)c1nnc2ccc(C(F)(F)F)cn12 | 2,206,108,277 | JSCIXKAOHXKHRQ-SSDOTTSWSA-N | 287.245 | 1.013 | 0 | 10 | CDAE | null | NC(=O)CC[C@@H](N)c1nnc2ccc(C(F)(F)F)cn12 | true | CC(C)CCC(C)C1CCC2CCC(C(C)(C)C)CC21 | c1ccn2cnnc2c1 | 287.245 | 63.3458 | 1.0134 | 5 | 2 |
O=C(O)[C@H]1Cc2ccc(Br)cc2[C@H]1O | 259,468,625 | RDVQMSODEDGHCI-DTWKUNHWSA-N | 257.083 | 1.739 | 0 | 10 | CDAE | null | O=C(O)[C@H]1Cc2ccc(Br)cc2[C@H]1O | true | CC1CCC2CC(C(C)C)C(C)C2C1 | c1ccc2c(c1)CCC2 | 257.083 | 53.9316 | 1.7394 | 2 | 2 |
CCOC(=O)c1coc(N[C@H]2C[C@]23CCOC3)n1 | 2,077,612,183 | IVZQMLXDGNGZFQ-CABZTGNLSA-N | 252.27 | 1.442 | 0 | 10 | CDAE | null | CCOC(=O)c1coc(N[C@H]2C[C@]23CCOC3)n1 | true | CCCC(C)C1CCC(CC2CC23CCCC3)C1 | c1coc(NC2CC23CCOC3)n1 | 252.27 | 62.3562 | 1.4422 | 6 | 1 |
C[C@]1(C(=O)N2CCC[C@H]([C@H](O)C(F)(F)F)C2)CCCO1 | 434,037,072 | OZFGSVVNYMWDAC-JBLDHEPKSA-N | 295.301 | 1.717 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N2CCC[C@H]([C@H](O)C(F)(F)F)C2)CCCO1 | true | CC(C1CCCC(C(C)C2(C)CCCC2)C1)C(C)(C)C | O=C(C1CCCO1)N1CCCCC1 | 295.301 | 64.9568 | 1.7173 | 3 | 1 |
CP(C)(=O)[C@H]1CCCN(C[C@@H]2C[C@H](O)CCN2)C1 | 2,309,956,277 | VEGIKXNHUUFGLJ-XQQFMLRXSA-N | 274.345 | 1.186 | 0 | 10 | CDAE | null | CP(C)(=O)[C@H]1CCCN(C[C@@H]2C[C@H](O)CCN2)C1 | true | CC1CCCC(CC2CCCC(C(C)(C)C)C2)C1 | C1CCN(CC2CCCCN2)CC1 | 274.345 | 75.948 | 1.1864 | 4 | 2 |
O=S(=O)(N[C@H]1CCCCC(F)(F)C1)[C@H]1CCNC1 | 2,049,797,393 | CLKGAGMBSZYFNT-UWVGGRQHSA-N | 282.356 | 1.236 | 0 | 10 | CDAE | null | O=S(=O)(N[C@H]1CCCCC(F)(F)C1)[C@H]1CCNC1 | true | CC1(C)CCCCC(CC(C)(C)C2CCCC2)C1 | O=S(=O)(NC1CCCCCC1)C1CCNC1 | 282.356 | 65.1502 | 1.2357 | 3 | 2 |
CC(C)[C@@H]1C(=O)NCCN1[C@H](c1ccccc1)[C@H](C)N | 2,170,033,628 | RPXBLXCYHKPWOX-CFVMTHIKSA-N | 275.396 | 1.531 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C(=O)NCCN1[C@H](c1ccccc1)[C@H](C)N | true | CC(C)C1C(C)CCCC1C(C(C)C)C1CCCCC1 | O=C1CN(Cc2ccccc2)CCN1 | 275.396 | 81.1741 | 1.5313 | 3 | 2 |
Cc1nnc(CN(C)c2cc(C(=O)O)ccc2N)o1 | 2,115,153,024 | TTWHXDIWSROZPQ-UHFFFAOYSA-N | 262.269 | 1.295 | 0 | 10 | CDAE | null | Cc1nnc(CN(C)c2cc(C(=O)O)ccc2N)o1 | true | CC1CCC(CC(C)C2CC(C(C)C)CCC2C)C1 | c1ccc(NCc2nnco2)cc1 | 262.269 | 68.9557 | 1.29482 | 6 | 2 |
CCCn1cc([C@H](C[S@@](=O)CC2CC2)NC)nn1 | 2,057,924,122 | PJNQFCNVQLOLEL-SGTLLEGYSA-N | 270.402 | 1.107 | 0 | 10 | CDAE | null | CCCn1cc([C@H](C[S@@](=O)CC2CC2)NC)nn1 | true | CCCC1CCC(C(CC)CC(C)CC2CC2)C1 | O=S(CCc1c[nH]nn1)CC1CC1 | 270.402 | 72.7141 | 1.1073 | 5 | 1 |
CC(C)(C)OC(=O)[C@H](N)CCc1cnn2ccccc12 | 1,951,967,273 | MZYRFEUFRFZYTB-GFCCVEGCSA-N | 275.352 | 1.936 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)[C@H](N)CCc1cnn2ccccc12 | true | CC(CCC1CCC2CCCCC21)C(C)CC(C)(C)C | c1ccn2nccc2c1 | 275.352 | 77.3334 | 1.9359 | 5 | 1 |
CN(C)[C@@H]1CN(C(=O)c2cnc(F)c(F)c2)CC12CC2 | 2,236,258,123 | AONDCFHRWRHAHZ-LLVKDONJSA-N | 281.306 | 1.526 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CN(C(=O)c2cnc(F)c(F)c2)CC12CC2 | true | CC(C)C1CC(C(C)C2CCC(C)C(C)C2)CC12CC2 | O=C(c1cccnc1)N1CCC2(CC2)C1 | 281.306 | 69.1985 | 1.526 | 3 | 0 |
Nc1cc(Br)cnc1NC[C@H]1CCN1 | 1,957,130,987 | ZSJLHJPWELVOQO-SSDOTTSWSA-N | 257.135 | 1.2 | 0 | 10 | CDAE | null | Nc1cc(Br)cnc1NC[C@H]1CCN1 | true | CC1CCC(CCC2CCC2)C(C)C1 | c1ccc(NCC2CCN2)nc1 | 257.135 | 61.2468 | 1.2001 | 4 | 3 |
COc1cccc([C@H](C)C(=O)N2CC[C@H]3CN(C)C[C@@H]32)c1 | 644,816,847 | XFLCXJIUAXJWKW-NOLJZWGESA-N | 288.391 | 1.961 | 0 | 10 | CDAE | null | COc1cccc([C@H](C)C(=O)N2CC[C@H]3CN(C)C[C@@H]32)c1 | true | CCC1CCCC(C(C)C(C)C2CCC3CC(C)CC32)C1 | O=C(Cc1ccccc1)N1CCC2CNCC21 | 288.391 | 82.514 | 1.9612 | 3 | 0 |
COC(=O)CCN1CCN(c2ccccc2N)C1=O | 133,652,020 | JYWKOAFFAMXAIR-UHFFFAOYSA-N | 263.297 | 1.074 | 0 | 10 | CDAE | null | COC(=O)CCN1CCN(c2ccccc2N)C1=O | true | CCC(C)CCC1CCC(C2CCCCC2C)C1C | O=C1NCCN1c1ccccc1 | 263.297 | 71.8024 | 1.0739 | 4 | 1 |
C[C@@H](N)C(=O)N(C)[C@@H]1CN(Cc2ccccc2)C(C)(C)C1 | 1,934,005,751 | WZGJVUWNTURZMF-HIFRSBDPSA-N | 289.423 | 1.845 | 0 | 10 | CDAE | null | C[C@@H](N)C(=O)N(C)[C@@H]1CN(Cc2ccccc2)C(C)(C)C1 | true | CC(C)C(C)C(C)C1CC(CC2CCCCC2)C(C)(C)C1 | c1ccc(CN2CCCC2)cc1 | 289.423 | 85.7554 | 1.8451 | 3 | 1 |
CC[C@@H](CNC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CC(=O)O)OC | 2,355,593,901 | ALRRNZACCGBSED-RHYQMDGZSA-N | 284.356 | 1.449 | 0 | 10 | CDAE | null | CC[C@@H](CNC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CC(=O)O)OC | true | CCC(CC)CCC(C)C1C2CCC(C2)C1CC(C)C | C1CC2CC1CN2 | 284.356 | 73.4955 | 1.4486 | 3 | 2 |
N[C@H](c1nc2c(s1)CCC2)[C@H](O)c1cncnc1 | 2,031,217,112 | FBKDULAMWUMIFW-WDEREUQCSA-N | 262.338 | 1.155 | 0 | 10 | CDAE | null | N[C@H](c1nc2c(s1)CCC2)[C@H](O)c1cncnc1 | true | CC(C1CCCCC1)C(C)C1CC2CCCC2C1 | c1ncc(CCc2nc3c(s2)CCC3)cn1 | 262.338 | 68.0592 | 1.1552 | 6 | 2 |
N#Cc1cccc(CNC(=O)N(CCO)CC(F)F)c1 | 195,020,260 | ZYZOLBGUDKNQQR-UHFFFAOYSA-N | 283.278 | 1.327 | 0 | 10 | CDAE | null | N#Cc1cccc(CNC(=O)N(CCO)CC(F)F)c1 | true | CCCC(CC(C)C)C(C)CCC1CCCC(CC)C1 | c1ccccc1 | 283.278 | 68.0555 | 1.32728 | 3 | 2 |
CO[C@H]1C[C@@H](CF)N(C(=O)c2cc(C(=O)O)oc2C)C1 | 2,190,236,846 | BOUALEYJXLJXSQ-IUCAKERBSA-N | 285.271 | 1.485 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CF)N(C(=O)c2cc(C(=O)O)oc2C)C1 | true | CCC1CC(CC)C(C(C)C2CC(C(C)C)CC2C)C1 | O=C(c1ccoc1)N1CCCC1 | 285.271 | 66.6178 | 1.48522 | 4 | 1 |
CCc1cnc([C@@H](NC)[C@]2(O)CCC23CCC3)nc1 | 2,126,235,450 | RBUSMENKHOEQJG-IUODEOHRSA-N | 261.369 | 1.995 | 0 | 10 | CDAE | null | CCc1cnc([C@@H](NC)[C@]2(O)CCC23CCC3)nc1 | true | CCC1CCC(C(CC)C2(C)CCC23CCC3)CC1 | c1cnc(CC2CCC23CCC3)nc1 | 261.369 | 73.6785 | 1.9947 | 4 | 2 |
CC1(C)OC[C@@H](N2CCC(N3CCCC3)CC2)[C@H]1O | 1,888,383,760 | NOGBWHDAWWLIMF-ZIAGYGMSSA-N | 268.401 | 1.085 | 0 | 10 | CDAE | null | CC1(C)OC[C@@H](N2CCC(N3CCCC3)CC2)[C@H]1O | true | CC1C(C2CCC(C3CCCC3)CC2)CCC1(C)C | C1CCN(C2CCN(C3CCOC3)CC2)C1 | 268.401 | 75.2278 | 1.0849 | 4 | 1 |
CCN(CC)CCCNC1(C(=O)O)CC(F)(F)C1 | 2,308,340,007 | LUGAYMXAGDJRKM-UHFFFAOYSA-N | 264.316 | 1.56 | 0 | 10 | CDAE | null | CCN(CC)CCCNC1(C(=O)O)CC(F)(F)C1 | true | CCC(CC)CCCCC1(C(C)C)CC(C)(C)C1 | C1CCC1 | 264.316 | 64.9555 | 1.5604 | 3 | 2 |
COCCN[C@H]1CCC[C@H](NC(=O)CC2CCOCC2)C1 | 1,731,692,019 | YMFMHMATKZMYIJ-GJZGRUSLSA-N | 298.427 | 1.467 | 0 | 10 | CDAE | null | COCCN[C@H]1CCC[C@H](NC(=O)CC2CCOCC2)C1 | true | CCCCCC1CCCC(CC(C)CC2CCCCC2)C1 | O=C(CC1CCOCC1)NC1CCCCC1 | 298.427 | 82.2254 | 1.4665 | 4 | 2 |
CCN[C@@H](CC)CNC(=O)c1cc2n(c1)CCCC2 | 1,567,992,007 | LEHWEHKWMHQMIP-ZDUSSCGKSA-N | 263.385 | 1.942 | 0 | 10 | CDAE | null | CCN[C@@H](CC)CNC(=O)c1cc2n(c1)CCCC2 | true | CCCC(CC)CCC(C)C1CC2CCCCC2C1 | c1cc2n(c1)CCCC2 | 263.385 | 77.4589 | 1.9423 | 3 | 2 |
Cc1nc[nH]c(=NC[C@@]2(C(=O)O)CC23CCC3)c1F | 2,089,313,743 | HVVKVLYEOZTBRA-CYBMUJFWSA-N | 265.288 | 1.403 | 0 | 10 | CDAE | null | Cc1nc[nH]c(=NC[C@@]2(C(=O)O)CC23CCC3)c1F | true | CC1CCCC(CCC2(C(C)C)CC23CCC3)C1C | c1cc(=NCC2CC23CCC3)[nH]cn1 | 265.288 | 64.6825 | 1.40292 | 3 | 2 |
CCC1(O)CCN(C[C@H]2CCCC3(CNC3)O2)CC1 | 2,135,912,428 | RLGBXJGOXVWAHX-CYBMUJFWSA-N | 268.401 | 1.134 | 0 | 10 | CDAE | null | CCC1(O)CCN(C[C@H]2CCCC3(CNC3)O2)CC1 | true | CCC1(C)CCC(CC2CCCC3(CCC3)C2)CC1 | C1CCN(CC2CCCC3(CNC3)O2)CC1 | 268.401 | 75.2395 | 1.1344 | 4 | 2 |
CC(C)Cc1nsc(N2CC[S@@](=O)C[C@H](C)C2)n1 | 365,219,233 | CSZYOYQNHRYYQM-MLCYQJTMSA-N | 287.454 | 1.941 | 0 | 10 | CDAE | null | CC(C)Cc1nsc(N2CC[S@@](=O)C[C@H](C)C2)n1 | true | CC(C)CC1CCC(C2CCC(C)CC(C)C2)C1 | O=S1CCCN(c2ncns2)CC1 | 287.454 | 77.7044 | 1.9414 | 5 | 0 |
NCCc1ccc(N2C(=O)N3CC4CC3(C4)C2=O)cc1 | 2,192,519,693 | OVZGCSJQFCSDTC-UHFFFAOYSA-N | 271.32 | 1.119 | 0 | 10 | CDAE | null | NCCc1ccc(N2C(=O)N3CC4CC3(C4)C2=O)cc1 | true | CCCC1CCC(C2C(C)C3CC4CC3(C4)C2C)CC1 | O=C1N(c2ccccc2)C(=O)C23CC(CN12)C3 | 271.32 | 74.2434 | 1.1188 | 3 | 1 |
Cc1cc(C)n(C2CN(c3nc(=N)[nH]c(C)c3C)C2)n1 | 2,171,667,419 | KMMRAEPMMUMZRN-UHFFFAOYSA-N | 272.356 | 1.381 | 0 | 10 | CDAE | null | Cc1cc(C)n(C2CN(c3nc(=N)[nH]c(C)c3C)C2)n1 | true | CC1CC(C)C(C2CC(C3CC(C)CC(C)C3C)C2)C1 | N=c1nc(N2CC(n3cccn3)C2)cc[nH]1 | 272.356 | 76.8674 | 1.38065 | 5 | 2 |
CCN1C[C@H](CN(C)C[C@@H]2CCC2(F)F)OC1=O | 2,313,756,401 | IEQZWTCGJHEAPT-UWVGGRQHSA-N | 262.3 | 1.804 | 0 | 10 | CDAE | null | CCN1C[C@H](CN(C)C[C@@H]2CCC2(F)F)OC1=O | true | CCC1CC(CC(C)CC2CCC2(C)C)CC1C | O=C1NCC(CNCC2CCC2)O1 | 262.3 | 62.684 | 1.8042 | 3 | 0 |
C[C@H]1C[C@@H](O)[C@H](C)CN1C[C@H](C(=N)NO)C(F)(F)F | 2,093,114,166 | GNSVWJMOJVVYDL-BZNPZCIMSA-N | 283.294 | 1.212 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H](C(=N)NO)C(F)(F)F)[C@@H](C)C[C@H]1O | false | CCC(C)C(CC1CC(C)C(C)CC1C)C(C)(C)C | C1CCNCC1 | 283.294 | 63.0167 | 1.21217 | 4 | 4 |
O=C(O)[C@@H](c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 | 258,423,237 | GJDBZLPPNVOXMR-ONGXEEELSA-N | 272.297 | 1.429 | 0 | 10 | CDAE | null | O=C(O)[C@@H](c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 | true | CC1CCC(C(C(C)C)C2CCC(C)(C)C2)CC1 | O=S1(=O)CCC(Cc2ccccc2)C1 | 272.297 | 63.5376 | 1.4286 | 3 | 1 |
N[C@@H](c1ncnc2scnc12)[C@@H](O)CC1CC1 | 2,015,292,753 | GATALNUHUUEXMS-JGVFFNPUSA-N | 250.327 | 1.247 | 0 | 10 | CDAE | null | N[C@@H](c1ncnc2scnc12)[C@@H](O)CC1CC1 | true | CC(CC1CC1)C(C)C1CCCC2CCCC21 | c1nc(CCCC2CC2)c2ncsc2n1 | 250.327 | 65.4862 | 1.2471 | 6 | 2 |
CCOC(=O)[C@](N)(CN1C[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]1C | 2,353,254,846 | LODDKEGRWGUXNV-KDBYPZKRSA-N | 266.385 | 1.387 | 0 | 10 | CDAE | null | CCOC(=O)[C@](N)(CN1C[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]1C | true | CCCC(C)C(C)(CC1CC2CCC1C2)C1CC1C | C1CC1CCN1CC2CCC1C2 | 266.385 | 73.5244 | 1.3873 | 4 | 1 |
CCN=c1[nH]c(C)cc(=NC[C@H](CO)CC(C)(C)C)[nH]1 | 1,973,718,173 | WESJROXAQYNOTI-GFCCVEGCSA-N | 280.416 | 1.517 | 0 | 10 | CDAE | null | CCN=c1[nH]c(C)cc(=NC[C@H](CO)CC(C)(C)C)[nH]1 | true | CCCC1CC(C)CC(CCC(CC)CC(C)(C)C)C1 | N=c1cc[nH]c(=N)[nH]1 | 280.416 | 81.0622 | 1.51722 | 3 | 3 |
COC(=O)C1(CO[C@H]2C[C@H]3C[C@H]2C[C@H]3N)CCOCC1 | 2,239,368,947 | IRZAORHCJRMYIB-XQHKEYJVSA-N | 283.368 | 1.099 | 0 | 10 | CDAE | null | COC(=O)C1(CO[C@H]2C[C@H]3C[C@H]2C[C@H]3N)CCOCC1 | true | CCC(C)C1(CCC2CC3CC2CC3C)CCCCC1 | C1CC(COC2CC3CCC2C3)CCO1 | 283.368 | 73.0484 | 1.0986 | 5 | 1 |
CCO[C@@H]1C[C@@H](Nc2cnn(C)c2CC)[C@H]1OC | 2,035,377,437 | MILUSVOZYVECLP-OASPWFOLSA-N | 253.346 | 1.587 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H](Nc2cnn(C)c2CC)[C@H]1OC | true | CCCC1CC(CC2CCC(C)C2CC)C1CC | c1n[nH]cc1NC1CCC1 | 253.346 | 70.8247 | 1.5868 | 5 | 1 |
Cc1cc(N2C[C@H]3CC[C@H]2[C@H]2CN(C)C[C@@H]32)nc(F)n1 | 707,953,862 | VVDHCYNNWRYNCO-VOAKCMCISA-N | 276.359 | 1.701 | 0 | 10 | CDAE | null | Cc1cc(N2C[C@H]3CC[C@H]2[C@H]2CN(C)C[C@@H]32)nc(F)n1 | true | CC1CC(C)CC(C2CC3CCC2C2CC(C)CC32)C1 | c1cc(N2CC3CCC2C2CNCC32)ncn1 | 276.359 | 75.062 | 1.70052 | 4 | 0 |
CCC[C@H]1CCOCCN1C(=O)CC[C@H]1CCNC1 | 2,111,204,113 | ZGZLPCPMJFFDIH-KBPBESRZSA-N | 268.401 | 1.794 | 0 | 10 | CDAE | null | CCC[C@H]1CCOCCN1C(=O)CC[C@H]1CCNC1 | true | CCCC1CCCCCC1C(C)CCC1CCCC1 | O=C(CCC1CCNC1)N1CCCOCC1 | 268.401 | 76.0557 | 1.7937 | 3 | 1 |
CC[C@@H]1C(=O)CC[C@H]1N1CCCN2CCC[C@@H]2C1 | 2,058,701,856 | JNSZFVLBYITYQG-HZSPNIEDSA-N | 250.386 | 1.914 | 0 | 10 | CDAE | null | CC[C@@H]1C(=O)CC[C@H]1N1CCCN2CCC[C@@H]2C1 | true | CCC1C(C)CCC1C1CCCC2CCCC2C1 | O=C1CCC(N2CCCN3CCCC3C2)C1 | 250.386 | 72.595 | 1.9142 | 3 | 0 |
CC(C)(CF)CNc1ccc(S(C)(=O)=O)cn1 | 2,001,074,321 | OKPRQRQGXZCEGI-UHFFFAOYSA-N | 260.334 | 1.893 | 0 | 10 | CDAE | null | CC(C)(CF)CNc1ccc(S(C)(=O)=O)cn1 | true | CCC(C)(C)CCC1CCC(C(C)(C)C)CC1 | c1ccncc1 | 260.334 | 65.5925 | 1.8927 | 4 | 1 |
CC[C@H]1CN(Cc2nn(C)cc2C)C(C)(C)CN1 | 723,983,429 | RVFZRZSCSQYICG-LBPRGKRZSA-N | 250.39 | 1.691 | 0 | 10 | CDAE | null | CC[C@H]1CN(Cc2nn(C)cc2C)C(C)(C)CN1 | true | CCC1CCC(C)(C)C(CC2CC(C)CC2C)C1 | c1cc(CN2CCNCC2)n[nH]1 | 250.39 | 74.5157 | 1.69092 | 4 | 1 |
O=C(NCC1(CO)CCNCC1)C1(CC(F)F)CCC1 | 2,188,272,276 | MCTSEJAHJLZETM-UHFFFAOYSA-N | 290.354 | 1.29 | 0 | 10 | CDAE | null | O=C(NCC1(CO)CCNCC1)C1(CC(F)F)CCC1 | true | CCC1(CCC(C)C2(CC(C)C)CCC2)CCCCC1 | O=C(NCC1CCNCC1)C1CCC1 | 290.354 | 71.5372 | 1.2902 | 3 | 3 |
CCn1ncnc1C[C@H](N)[C@@H]1SCCS[C@H]1C | 135,771,839 | KZIFFXBQKXEOKI-ATZCPNFKSA-N | 272.443 | 1.405 | 0 | 10 | CDAE | null | CCn1ncnc1C[C@H](N)[C@@H]1SCCS[C@H]1C | true | CCC1CCCC1CC(C)C1CCCCC1C | c1n[nH]c(CCC2CSCCS2)n1 | 272.443 | 75.5414 | 1.4049 | 6 | 1 |
CO[C@@H]1C[C@@H]2C[C@@](NC(C)(C)CCF)(C(=O)O)C[C@@H]21 | 2,350,972,772 | FCYSUXQLQZFPIW-DEKYYXRVSA-N | 273.348 | 1.983 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@](NC(C)(C)CCF)(C(=O)O)C[C@@H]21 | true | CCCC(C)(C)CC1(C(C)C)CC2CC(CC)C2C1 | C1CC2CCC2C1 | 273.348 | 69.8015 | 1.9825 | 3 | 2 |
CCC(C)(C)C[C@H](CN)N(C)[C@H](C)[C@H](C)S(C)(=O)=O | 2,114,218,262 | CDRQZIPWIGFAPL-FRRDWIJNSA-N | 292.489 | 1.893 | 0 | 10 | CDAE | null | CCC(C)(C)C[C@H](CN)N(C)[C@H](C)[C@H](C)S(C)(=O)=O | true | CCC(CC(C)(C)CC)C(C)C(C)C(C)C(C)(C)C | 292.489 | 83.0622 | 1.8934 | 4 | 1 |
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