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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO[C@@H]1CC[C@H](N2CCC[C@@H](C(=N)NO)CC2)C1 | 2,067,024,119 | HHCIOVLCVDMKCQ-GRYCIOLGSA-N | 255.362 | 1.612 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](N2CCC[C@@H](C(=N)NO)CC2)C1 | true | CCC1CCC(C2CCCC(C(C)CC)CC2)C1 | C1CCCN(C2CCCC2)CC1 | 255.362 | 69.9989 | 1.61207 | 4 | 3 |
CN(C(=O)[C@]1(CN)CCCO1)[C@H]1CCC12CCC2 | 2,037,400,508 | AMHXNMJYHHPIOP-SMDDNHRTSA-N | 252.358 | 1.285 | 0 | 10 | CDAE | null | CN(C(=O)[C@]1(CN)CCCO1)[C@H]1CCC12CCC2 | true | CCC1(C(C)C(C)C2CCC23CCC3)CCCC1 | O=C(NC1CCC12CCC2)C1CCCO1 | 252.358 | 69.0474 | 1.2854 | 3 | 1 |
CCN[C@@H]1CC[C@H]1CNC(=O)c1ccc2nn[nH]c2c1 | 2,173,299,183 | VSRIWVGNEAJMBB-WDEREUQCSA-N | 273.34 | 1.076 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H]1CNC(=O)c1ccc2nn[nH]c2c1 | true | CCCC1CCC1CCC(C)C1CCC2CCCC2C1 | O=C(NCC1CCC1)c1ccc2nn[nH]c2c1 | 273.34 | 76.4106 | 1.0758 | 4 | 3 |
COCCOC[C@@H](OCC(=O)O)c1ccccc1F | 2,274,863,326 | OOZQGVLYZXFPQX-GFCCVEGCSA-N | 272.272 | 1.631 | 0 | 10 | CDAE | null | COCCOC[C@@H](OCC(=O)O)c1ccccc1F | true | CCCCCCC(CCC(C)C)C1CCCCC1C | c1ccccc1 | 272.272 | 65.4238 | 1.631 | 4 | 1 |
Cc1nc(C(=O)O)c[nH]c1=N[C@@H]1C[C@H]1C1CCOCC1 | 2,200,197,820 | RALMQGIUCCHAOR-WDEREUQCSA-N | 277.324 | 1.132 | 0 | 10 | CDAE | null | Cc1nc(C(=O)O)c[nH]c1=N[C@@H]1C[C@H]1C1CCOCC1 | true | CC(C)C1CCC(CC2CC2C2CCCCC2)C(C)C1 | c1c[nH]c(=NC2CC2C2CCOCC2)cn1 | 277.324 | 71.285 | 1.13212 | 4 | 2 |
CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]([C@@H](N)C2=COCC2)O1 | 407,193,655 | IWUUWKUTMKOODU-AVGNSLFASA-N | 298.383 | 1.69 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]([C@@H](N)C2=COCC2)O1 | true | CC(CCC1CCC(C(C)C2CCCC2)C1)CC(C)(C)C | C1=C(CC2CCCO2)CCO1 | 298.383 | 78.7591 | 1.6902 | 5 | 2 |
CCN(CC)CCN(Cc1ccccc1)[C@@H](CN)C(=O)O | 1,931,963,629 | LGKBSXNUPDLGHF-HNNXBMFYSA-N | 293.411 | 1.242 | 0 | 10 | CDAE | null | CCN(CC)CCN(Cc1ccccc1)[C@@H](CN)C(=O)O | true | CCC(CC)CCC(CC1CCCCC1)C(CC)C(C)C | c1ccccc1 | 293.411 | 85.1182 | 1.2423 | 4 | 2 |
NC[C@H](O)Cc1cn(CCSc2ccccc2F)nn1 | 717,875,710 | JMZUETLIXOZKQG-LLVKDONJSA-N | 296.371 | 1.072 | 0 | 10 | CDAE | null | NC[C@H](O)Cc1cn(CCSc2ccccc2F)nn1 | true | CCC(C)CC1CCC(CCCC2CCCCC2C)C1 | c1ccc(SCCn2ccnn2)cc1 | 296.371 | 75.9112 | 1.0716 | 6 | 2 |
C[C@@H]1CCC[C@H](NC(=O)N2CCO[C@H]3[C@@H]2[C@H]3C(=O)O)C1 | 2,149,277,796 | VPTQGPCTMUWQQD-CSYMLDBXSA-N | 282.34 | 1.059 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](NC(=O)N2CCO[C@@H]3[C@H](C(=O)O)[C@@H]32)C1 | false | CC1CCCC(CC(C)C2CCCC3C(C(C)C)C23)C1 | O=C(NC1CCCCC1)N1CCOC2CC21 | 282.34 | 71.3115 | 1.0585 | 3 | 2 |
C[C@H](Oc1ccccc1Cl)C(=O)N1CC([C@@H](C)O)C1 | 719,884,118 | MRFFPTARTIBTNV-ZJUUUORDSA-N | 283.755 | 1.947 | 0 | 10 | CDAE | null | C[C@H](Oc1ccccc1Cl)C(=O)N1CC([C@@H](C)O)C1 | true | CC(C)C1CC(C(C)C(C)CC2CCCCC2C)C1 | O=C(COc1ccccc1)N1CCC1 | 283.755 | 73.2928 | 1.9465 | 3 | 1 |
C[C@@H]1OCC[C@H]1CNC(=O)N1CC[C@H](CCC(=O)O)C1 | 300,657,949 | WZMSSHXJXSOOIY-SRVKXCTJSA-N | 284.356 | 1.308 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@H]1CNC(=O)N1CC[C@H](CCC(=O)O)C1 | true | CC(C)CCC1CCC(C(C)CCC2CCCC2C)C1 | O=C(NCC1CCOC1)N1CCCC1 | 284.356 | 73.4695 | 1.3077 | 3 | 2 |
CON(C(=O)C1C[C@@H]2CNC[C@H]2C1)C1CCCC1 | 2,046,223,879 | UOXZIIOORPPRML-VXGBXAGGSA-N | 252.358 | 1.565 | 0 | 10 | CDAE | null | CON(C(=O)C1C[C@@H]2CNC[C@H]2C1)C1CCCC1 | true | CCC(C1CCCC1)C(C)C1CC2CCCC2C1 | O=C(NC1CCCC1)C1CC2CNCC2C1 | 252.358 | 68.6847 | 1.5646 | 3 | 1 |
C[C@]12C[C@](C(=O)NC3(CC(=O)O)CCSCC3)(CO1)C2 | 2,202,643,575 | UBQZEHPAWNWBJN-JOCQHMNTSA-N | 299.392 | 1.412 | 0 | 10 | CDAE | null | C[C@]12C[C@](C(=O)NC3(CC(=O)O)CCSCC3)(CO1)C2 | true | CC(C)CC1(CC(C)C23CCC(C)(C2)C3)CCCCC1 | O=C(NC1CCSCC1)C12COC(C1)C2 | 299.392 | 75.7095 | 1.4122 | 4 | 2 |
C[C@@H]1CC[C@H]1CN(C)[C@@](C)(C(=O)O)c1ncnn1C | 2,347,869,082 | JRMMOSNGYMTXAF-GBIKHYSHSA-N | 266.345 | 1.093 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]1CN(C)[C@@](C)(C(=O)O)c1ncnn1C | true | CC1CCC1CC(C)C(C)(C(C)C)C1CCCC1C | c1n[nH]c(CNCC2CCC2)n1 | 266.345 | 70.5088 | 1.0928 | 5 | 1 |
C[C@@H]1CC[C@H](NC[C@H]2CC3(CCNCC3)C(=O)O2)C1 | 925,858,574 | YOVHWBURBDRALR-FRRDWIJNSA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](NC[C@H]2CC3(CCNCC3)C(=O)O2)C1 | true | CC1CCC(CCC2CC(C)C3(CCCCC3)C2)C1 | O=C1OC(CNC2CCCC2)CC12CCNCC2 | 266.385 | 73.8394 | 1.4499 | 4 | 2 |
COCCN1CCN(C(=O)c2nccs2)C(C)(C)C1 | 650,829,602 | YUPICYHXEZQIBN-UHFFFAOYSA-N | 283.397 | 1.326 | 0 | 10 | CDAE | null | COCCN1CCN(C(=O)c2nccs2)C(C)(C)C1 | true | CCCCC1CCC(C(C)C2CCCC2)C(C)(C)C1 | O=C(c1nccs1)N1CCNCC1 | 283.397 | 75.5455 | 1.3259 | 5 | 0 |
C=Cn1cc(CNC[C@H](O)c2ccc(O)cc2)cn1 | 1,912,656,574 | XWQBQGHEUXBSLT-AWEZNQCLSA-N | 259.309 | 1.512 | 0 | 10 | CDAE | null | C=Cn1cc(CNC[C@H](O)c2ccc(O)cc2)cn1 | true | CCC1CCC(CCCC(C)C2CCC(C)CC2)C1 | c1ccc(CCNCc2cn[nH]c2)cc1 | 259.309 | 73.3873 | 1.5124 | 5 | 3 |
CC(C)N1CCO[C@H]([C@@H](C[C@H](C)CC(F)F)NN)C1 | 688,880,684 | SIYHCDICGGQVDW-TUAOUCFPSA-N | 279.375 | 1.609 | 0 | 10 | CDAE | null | CC(C)N1CCO[C@H]([C@@H](C[C@H](C)CC(F)F)NN)C1 | true | CCC(CC(C)CC(C)C)C1CCCC(C(C)C)C1 | C1COCCN1 | 279.375 | 71.9621 | 1.6089 | 4 | 2 |
NCc1ccccc1CN=c1[nH]nc([C@@H]2CCOC2)s1 | 2,204,755,563 | ZTPBNZRYYAORGH-GFCCVEGCSA-N | 290.392 | 1.535 | 0 | 10 | CDAE | null | NCc1ccccc1CN=c1[nH]nc([C@@H]2CCOC2)s1 | true | CCC1CCCCC1CCC1CCC(C2CCCC2)C1 | c1ccc(CN=c2[nH]nc(C3CCOC3)s2)cc1 | 290.392 | 78.2421 | 1.5347 | 5 | 2 |
CC(C)(C)[C@H](N)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | 312,778,053 | NUHZHTBINCHQCX-NWDGAFQWSA-N | 284.4 | 1.9 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](N)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | true | CC(C)C(CC1CCCCC1)CC(C)C(C)C(C)(C)C | C1CCCCC1 | 284.4 | 78.1889 | 1.8996 | 3 | 3 |
N[C@H](c1ncc2ccsc2n1)[C@H](O)c1ncccn1 | 2,132,591,425 | JUGNMNLKFJBMAO-IUCAKERBSA-N | 273.321 | 1.215 | 0 | 10 | CDAE | null | N[C@H](c1ncc2ccsc2n1)[C@H](O)c1ncccn1 | true | CC(C1CCCCC1)C(C)C1CCC2CCCC2C1 | c1cnc(CCc2ncc3ccsc3n2)nc1 | 273.321 | 71.3352 | 1.2147 | 7 | 2 |
C[C@@H](CC(=O)O)C(=O)N(C)C[C@]12CCC[C@H]1OCC2 | 1,517,445,663 | AYBWWQZHNICQRV-MISXGVKJSA-N | 269.341 | 1.515 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)O)C(=O)N(C)C[C@]12CCC[C@H]1OCC2 | true | CC(C)CC(C)C(C)C(C)CC12CCCC1CCC2 | C1CC2CCOC2C1 | 269.341 | 69.6948 | 1.5148 | 3 | 1 |
NC[C@H]1CC[C@]1(O)C(=O)Cc1cccc(Br)c1 | 2,006,106,073 | YQBRHHAMYBZVPB-ZWNOBZJWSA-N | 298.18 | 1.661 | 0 | 10 | CDAE | null | NC[C@H]1CC[C@]1(O)C(=O)Cc1cccc(Br)c1 | true | CCC1CCC1(C)C(C)CC1CCCC(C)C1 | O=C(Cc1ccccc1)C1CCC1 | 298.18 | 69.5812 | 1.6605 | 3 | 2 |
O=Cc1cc(CN2CC[C@H]3C[C@]2(CO)C3)cs1 | 2,299,949,339 | ZEVUKXXAXXCTGR-GSJFWJNXSA-N | 251.351 | 1.907 | 0 | 10 | CDAE | null | O=Cc1cc(CN2CC[C@H]3C[C@]2(CO)C3)cs1 | true | CCC1CCC(CC2CCC3CC2(CC)C3)C1 | c1cc(CN2CCC3CC2C3)cs1 | 251.351 | 67.2743 | 1.9074 | 4 | 1 |
CCCn1nnnc1C[C@]1(CNC)CCS[C@H](C)C1 | 2,103,474,564 | MXKJVBBXZSVWLY-YPMHNXCESA-N | 283.445 | 1.747 | 0 | 10 | CDAE | null | CCCn1nnnc1C[C@]1(CNC)CCS[C@H](C)C1 | true | CCCC1CCCC1CC1(CCC)CCCC(C)C1 | C1CC(Cc2nnn[nH]2)CCS1 | 283.445 | 79.3257 | 1.7469 | 6 | 1 |
CON(C)c1nnc(CC(C)(C)C)n1C[C@@H](C)N(C)C | 1,770,245,184 | GJHGWQLZFRLXPV-LLVKDONJSA-N | 283.42 | 1.814 | 0 | 10 | CDAE | null | CON(C)c1nnc(CC(C)(C)C)n1C[C@@H](C)N(C)C | true | CCC(C)C1CCC(CC(C)(C)C)C1CC(C)C(C)C | c1nnc[nH]1 | 283.42 | 81.742 | 1.8144 | 6 | 0 |
COc1ccc([C@@H](O)c2cnc3ncccn23)c(C)n1 | 2,157,053,936 | ONURBVQCSZFVHL-CYBMUJFWSA-N | 270.292 | 1.523 | 0 | 10 | CDAE | null | COc1ccc([C@@H](O)c2cnc3ncccn23)c(C)n1 | true | CCC1CCC(C(C)C2CCC3CCCCC32)C(C)C1 | c1cncc(Cc2cnc3ncccn23)c1 | 270.292 | 72.5748 | 1.52302 | 6 | 1 |
Nc1cc2c(cc1NC(=O)C1CCCC1)NC(=O)CO2 | 36,738,628 | JDITULOPENLAMQ-UHFFFAOYSA-N | 275.308 | 1.728 | 0 | 10 | CDAE | null | Nc1cc2c(cc1NC(=O)C1CCCC1)NC(=O)CO2 | true | CC1CCC2CC(C)C(CC(C)C3CCCC3)CC2C1 | O=C1COc2ccc(NC(=O)C3CCCC3)cc2N1 | 275.308 | 75.5668 | 1.7284 | 4 | 3 |
NCC12COC(CNC[C@H]3CC4(CCCC4)CO3)(C1)C2 | 2,207,225,047 | AZHZZSCZBGLQMT-IUDNXUCKSA-N | 280.412 | 1.433 | 0 | 10 | CDAE | null | NCC12COC(CNC[C@H]3CC4(CCCC4)CO3)(C1)C2 | true | CCC12CCC(CCCC3CCC4(CCCC4)C3)(C1)C2 | C1CCC2(C1)COC(CNCC13CC(CO1)C3)C2 | 280.412 | 77.5321 | 1.4332 | 4 | 2 |
C[C@H]1C[C@H](C)N(S(=O)(=O)c2c(F)cccc2F)C1=O | 2,227,596,082 | ZVCQYBMSLQZYNV-YUMQZZPRSA-N | 289.303 | 1.91 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](C)N(S(=O)(=O)c2c(F)cccc2F)C1=O | true | CC1CC(C)C(C(C)(C)C2C(C)CCCC2C)C1C | O=C1CCCN1S(=O)(=O)c1ccccc1 | 289.303 | 63.6328 | 1.9104 | 3 | 0 |
COC(=O)c1sncc1CN(C)C[C@@H]1CCC[C@@H]1O | 1,971,569,905 | OFYBPQCCENJWCE-ONGXEEELSA-N | 284.381 | 1.523 | 0 | 10 | CDAE | null | COC(=O)c1sncc1CN(C)C[C@@H]1CCC[C@@H]1O | true | CCC(C)C1CCCC1CC(C)CC1CCCC1C | c1nscc1CNCC1CCCC1 | 284.381 | 73.1353 | 1.5225 | 6 | 1 |
CCCNCCCN1CC[C@@H]2[C@H]1C[C@]2(O)C(F)(F)F | 2,225,431,203 | ROHKIOKDOYNYTD-IJLUTSLNSA-N | 280.334 | 1.764 | 0 | 10 | CDAE | null | CCCNCCCN1CC[C@@H]2[C@H]1C[C@]2(O)C(F)(F)F | true | CCCCCCCC1CCC2C1CC2(C)C(C)(C)C | C1CC2CCC2N1 | 280.334 | 66.8675 | 1.7637 | 3 | 2 |
CC(C)(CN)C(=O)c1ccc2c(c1)CCS2(=O)=O | 2,065,906,802 | NJZFNPNHZMZPDA-UHFFFAOYSA-N | 267.35 | 1.184 | 0 | 10 | CDAE | null | CC(C)(CN)C(=O)c1ccc2c(c1)CCS2(=O)=O | true | CCC(C)(C)C(C)C1CCC2C(CCC2(C)C)C1 | O=S1(=O)CCc2ccccc21 | 267.35 | 69.3647 | 1.184 | 4 | 1 |
O=Cc1c(Cl)nc[nH]c1=NC[C@@H]1C[C@@H]2CCC[C@H]2O1 | 2,092,563,593 | FGWKVUSXCGWQNJ-ATZCPNFKSA-N | 281.743 | 1.734 | 0 | 10 | CDAE | null | O=Cc1c(Cl)nc[nH]c1=NC[C@@H]1C[C@@H]2CCC[C@H]2O1 | true | CCC1C(C)CCCC1CCC1CC2CCCC2C1 | c1cc(=NCC2CC3CCCC3O2)[nH]cn1 | 281.743 | 70.0342 | 1.7339 | 4 | 1 |
C[C@H]1C[C@H](NC(=N)NC2CCCC2)C[C@@H](C)N1C | 2,048,002,855 | REOMUURFAHNGGY-PTEHBNRSSA-N | 252.406 | 1.914 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](NC(=N)NC2CCCC2)C[C@H](C)N1C | false | CC(CC1CCCC1)CC1CC(C)C(C)C(C)C1 | N=C(NC1CCCC1)NC1CCNCC1 | 252.406 | 75.9631 | 1.91417 | 2 | 3 |
COC(=O)c1cc(NCC2(OC)CC(C)C2)ncc1N | 2,290,446,108 | IWHMRLHYGYUQEP-UHFFFAOYSA-N | 279.34 | 1.677 | 0 | 10 | CDAE | null | COC(=O)c1cc(NCC2(OC)CC(C)C2)ncc1N | true | CCC(C)C1CC(CCC2(CC)CC(C)C2)CCC1C | c1ccc(NCC2CCC2)nc1 | 279.34 | 76.6166 | 1.6774 | 6 | 2 |
CC(C)[C@@H]1[C@H](C(=O)O)CCN1C(=O)[C@@H]1C[C@@H]1CF | 2,253,694,978 | RFVFZZYMOFEDHA-GWOFURMSSA-N | 257.305 | 1.55 | 0 | 10 | CDAE | null | CC(C)[C@@H]1[C@H](C(=O)O)CCN1C(=O)[C@@H]1C[C@@H]1CF | true | CCC1CC1C(C)C1CCC(C(C)C)C1C(C)C | O=C(C1CC1)N1CCCC1 | 257.305 | 63.6538 | 1.5497 | 2 | 1 |
C[C@@H]1O[C@@]2(CN3CCC[C@@H]3C(N)=S)CC[C@H]1C2 | 2,021,511,407 | KXLINFKFTAXFOQ-KQXIARHKSA-N | 254.399 | 1.695 | 0 | 10 | CDAE | null | C[C@@H]1O[C@@]2(CN3CCC[C@@H]3C(N)=S)CC[C@H]1C2 | true | CC(C)C1CCCC1CC12CCC(C1)C(C)C2 | C1CCN(CC23CCC(CO2)C3)C1 | 254.399 | 71.9994 | 1.6945 | 3 | 1 |
CCc1nc(C)ccc1OCCCNCCOC | 232,204,995 | JXIYLERAARUKIY-UHFFFAOYSA-N | 252.358 | 1.957 | 0 | 10 | CDAE | null | CCc1nc(C)ccc1OCCCNCCOC | true | CCCCCCCCCC1CCC(C)CC1CC | c1ccncc1 | 252.358 | 73.2097 | 1.95732 | 4 | 1 |
CO[C@@H](C)[C@H](C)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CCN1 | 2,121,514,852 | ROEKPPZZCMNAPM-XKNYDFJKSA-N | 282.306 | 1.457 | 0 | 10 | CDAE | null | CO[C@@H](C)[C@H](C)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CCN1 | true | CCC(C)C(C)CC(C)C1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 282.306 | 64.6454 | 1.4565 | 3 | 2 |
CC(C)O[C@]1(CN(C)C[C@@]2(CN)CC2(F)F)CCOC1 | 2,196,708,003 | TYPHTUOOJQAOCQ-STQMWFEESA-N | 292.37 | 1.486 | 0 | 10 | CDAE | null | CC(C)O[C@]1(CN(C)C[C@@]2(CN)CC2(F)F)CCOC1 | true | CCC1(CC(C)CC2(CC(C)C)CCCC2)CC1(C)C | C1CC(CNCC2CC2)CO1 | 292.37 | 72.9364 | 1.4864 | 4 | 1 |
CCC[C@H](O)CN[C@H]1CCO[C@]2(CCSC2)C1 | 134,414,833 | PSFMMBIYNYFZIW-RWMBFGLXSA-N | 259.415 | 1.792 | 0 | 10 | CDAE | null | CCC[C@H](O)CN[C@H]1CCO[C@]2(CCSC2)C1 | true | CCCC(C)CCC1CCCC2(CCCC2)C1 | C1CCC2(CCSC2)OC1 | 259.415 | 72.5645 | 1.7917 | 4 | 2 |
NC[C@]1(F)C[C@@H](CNC(=O)c2snnc2C2CC2)C1 | 1,974,027,647 | RETRTFNXLXDBBI-OGXFKERWSA-N | 284.36 | 1.222 | 0 | 10 | CDAE | null | NC[C@]1(F)C[C@@H](CNC(=O)c2snnc2C2CC2)C1 | true | CCC1(C)CC(CCC(C)C2CCCC2C2CC2)C1 | O=C(NCC1CCC1)c1snnc1C1CC1 | 284.36 | 69.8346 | 1.2223 | 5 | 2 |
Cn1cnc(N2C[C@H]3CC(F)(F)C[C@@H]3C2)c1CCN | 2,126,466,347 | NAJVZFMVOUEMCH-NXEZZACHSA-N | 270.327 | 1.403 | 0 | 10 | CDAE | null | Cn1cnc(N2C[C@H]3CC(F)(F)C[C@@H]3C2)c1CCN | true | CCCC1C(C)CCC1C1CC2CC(C)(C)CC2C1 | c1nc(N2CC3CCCC3C2)c[nH]1 | 270.327 | 69.3404 | 1.4028 | 4 | 1 |
Cc1cnc(Cl)c(C(=O)N2CCN(C)C[C@H]2C)c1 | 1,963,069,838 | CQOWKTYDSULOQZ-SNVBAGLBSA-N | 267.76 | 1.82 | 0 | 10 | CDAE | null | Cc1cnc(Cl)c(C(=O)N2CCN(C)C[C@H]2C)c1 | true | CC1CCC(C(C)C2CC(C)CCC2C)C(C)C1 | O=C(c1cccnc1)N1CCNCC1 | 267.76 | 71.9795 | 1.81952 | 3 | 0 |
CCN[C@H](c1cn(C)cn1)c1ccc(C(=O)OC)o1 | 2,107,861,695 | MOAVZNPCWKUPNB-GFCCVEGCSA-N | 263.297 | 1.499 | 0 | 10 | CDAE | null | CCN[C@H](c1cn(C)cn1)c1ccc(C(=O)OC)o1 | true | CCCC(C1CCC(C)C1)C1CCC(C(C)CC)C1 | c1coc(Cc2c[nH]cn2)c1 | 263.297 | 68.7752 | 1.4986 | 6 | 1 |
CCCN(Cc1ccnn1C)CC1(CN)CCOCC1 | 2,170,049,649 | DEQRBLGODRGNBA-UHFFFAOYSA-N | 280.416 | 1.388 | 0 | 10 | CDAE | null | CCCN(Cc1ccnn1C)CC1(CN)CCOCC1 | true | CCCC(CC1CCCC1C)CC1(CC)CCCCC1 | c1cc(CNCC2CCOCC2)[nH]n1 | 280.416 | 80.3164 | 1.3876 | 5 | 1 |
C[C@H]1CNCCCN([C@H]2CCN3CCC[C@H]2C3)C1 | 383,387,353 | QPLTZXYBSDAXBQ-KKUMJFAQSA-N | 251.418 | 1.402 | 0 | 10 | CDAE | null | C[C@H]1CNCCCN([C@H]2CCN3CCC[C@H]2C3)C1 | true | CC1CCCCCC(C2CCC3CCCC2C3)C1 | C1CC2CN(C1)CCC2N1CCCNCCC1 | 251.418 | 75.7927 | 1.4021 | 3 | 1 |
COc1cc(C)nc(CN2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1 | 1,970,700,667 | FDBVGFHMTRKBDA-VHRBIJSZSA-N | 276.336 | 1.836 | 0 | 10 | CDAE | null | COc1cc(C)nc(CN2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1 | true | CCC1CC(C)CC(CC2C3CCC(C3)C2C(C)C)C1 | c1ccc(CN2CC3CCC2C3)nc1 | 276.336 | 73.6218 | 1.83612 | 4 | 1 |
Cn1cnc([C@@H](C[C@@]23CC[C@@](CF)(C2)OC3)NN)c1 | 2,274,713,263 | QXXXPAFCXAZYFE-WXHSDQCUSA-N | 268.336 | 1.223 | 0 | 10 | CDAE | null | Cn1cnc([C@@H](C[C@@]23CC[C@@](CF)(C2)OC3)NN)c1 | true | CCC(CC12CCC(CC)(CC1)C2)C1CCC(C)C1 | c1nc(CCC23CCC(C2)OC3)c[nH]1 | 268.336 | 68.8311 | 1.2234 | 5 | 2 |
O=S1(=O)C[C@H]2C[C@H](NC[C@H](F)C(F)(F)F)C[C@H]2C1 | 2,059,196,697 | CNQBAACDFJBHSP-KDXUFGMBSA-N | 289.294 | 1.3 | 0 | 10 | CDAE | null | O=S1(=O)C[C@H]2C[C@H](NC[C@H](F)C(F)(F)F)C[C@H]2C1 | true | CC(CCC1CC2CC(C)(C)CC2C1)C(C)(C)C | O=S1(=O)CC2CCCC2C1 | 289.294 | 57.6095 | 1.2996 | 3 | 1 |
CCSCC[C@H](CN)N(CC)CCCN(C)C | 230,703,574 | PVSMXJBHLNPWGN-CYBMUJFWSA-N | 261.479 | 1.731 | 0 | 10 | CDAE | null | CCSCC[C@H](CN)N(CC)CCCN(C)C | true | CCCCCC(CC)C(CC)CCCC(C)C | 261.479 | 80.8764 | 1.7305 | 4 | 1 | |
CO[C@H]1CCN(C(=O)[C@H](N)CSC)[C@H]1C(C)(C)C | 2,071,971,388 | NPWKDAHQJHFKTN-OUAUKWLOSA-N | 274.43 | 1.339 | 0 | 10 | CDAE | null | CO[C@H]1CCN(C(=O)[C@H](N)CSC)[C@H]1C(C)(C)C | true | CCCC(C)C(C)C1CCC(CC)C1C(C)(C)C | C1CCNC1 | 274.43 | 76.7274 | 1.3387 | 4 | 1 |
C[C@@H]1CCO[C@H]1Cc1ncc2c(n1)CC[C@H](C(=O)O)C2 | 1,918,134,421 | KORQSTAPPRJDIO-NRUUGDAUSA-N | 276.336 | 1.634 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@H]1Cc1ncc2c(n1)CC[C@H](C(=O)O)C2 | true | CC(C)C1CCC2CC(CC3CCCC3C)CCC2C1 | c1nc(CC2CCCO2)nc2c1CCCC2 | 276.336 | 72.4078 | 1.6336 | 4 | 1 |
O=S(=O)(Cc1ccccc1)N1CC[C@]12C[C@@H](CO)C2 | 2,125,771,390 | ZMOXNYLDZLEUMT-HDJSIYSDSA-N | 281.377 | 1.363 | 0 | 10 | CDAE | null | O=S(=O)(Cc1ccccc1)N1CC[C@]12C[C@@H](CO)C2 | true | CCC1CC2(CCC2C(C)(C)CC2CCCCC2)C1 | O=S(=O)(Cc1ccccc1)N1CCC12CCC2 | 281.377 | 72.9296 | 1.3632 | 3 | 1 |
CC(C)c1ccc(S(=O)(=O)[C@H]2CNCC[C@@]2(C)O)cc1 | 312,406,950 | PWEOOVABDSYBSY-LSDHHAIUSA-N | 297.42 | 1.697 | 0 | 10 | CDAE | null | CC(C)c1ccc(S(=O)(=O)[C@H]2CNCC[C@@]2(C)O)cc1 | true | CC(C)C1CCC(C(C)(C)C2CCCCC2(C)C)CC1 | O=S(=O)(c1ccccc1)C1CCCNC1 | 297.42 | 79.6153 | 1.6966 | 4 | 2 |
CCn1ncc(CN(C)[C@]2(CN)C[C@H](C)O[C@H](C)C2)n1 | 2,172,415,052 | RGTCAYHPVOSWOI-IMRBUKKESA-N | 281.404 | 1.015 | 0 | 10 | CDAE | null | CCn1ncc(CN(C)[C@@]2(CN)C[C@@H](C)O[C@@H](C)C2)n1 | false | CCC1CCC(CC(C)C2(CC)CC(C)CC(C)C2)C1 | c1n[nH]nc1CNC1CCOCC1 | 281.404 | 78.1914 | 1.0147 | 6 | 1 |
CC[C@@](C(=O)O)(C1CNC1)N(C)C[C@@H]1[C@H]2CC[C@H]21 | 2,323,438,498 | BIDODAFCONBNBU-SFTQSGBHSA-N | 252.358 | 1.027 | 0 | 10 | CDAE | null | CC[C@@](C(=O)O)(C1CNC1)N(C)C[C@H]1[C@@H]2CC[C@@H]21 | false | CCC(C(C)C)(C(C)CC1C2CCC21)C1CCC1 | C1NCC1CNCC1C2CCC21 | 252.358 | 69.3515 | 1.027 | 3 | 2 |
N=c1nc(C2CC2)nc(N2CC[C@@H]2C2CCOCC2)[nH]1 | 1,973,345,639 | NKLGDYPJFGQWMD-LLVKDONJSA-N | 275.356 | 1.167 | 0 | 10 | CDAE | null | N=c1nc(C2CC2)nc(N2CC[C@@H]2C2CCOCC2)[nH]1 | true | CC1CC(C2CC2)CC(C2CCC2C2CCCCC2)C1 | N=c1nc(C2CC2)nc(N2CCC2C2CCOCC2)[nH]1 | 275.356 | 73.5064 | 1.16687 | 5 | 2 |
CC(C)[C@H](NC(=O)[C@H]1CCC[C@H]1C(=O)O)c1cnn(C)c1 | 899,839,265 | GUSNJROVYNEBQU-XQQFMLRXSA-N | 293.367 | 1.734 | 0 | 10 | CDAE | null | CC(C)[C@H](NC(=O)[C@H]1CCC[C@H]1C(=O)O)c1cnn(C)c1 | true | CC1CCC(C(CC(C)C2CCCC2C(C)C)C(C)C)C1 | O=C(NCc1cn[nH]c1)C1CCCC1 | 293.367 | 77.3965 | 1.7343 | 4 | 2 |
CCNCc1c(OCCCCCCO)cnn1C | 2,027,410,260 | HZWJSKXROTUAEK-UHFFFAOYSA-N | 255.362 | 1.461 | 0 | 10 | CDAE | null | CCNCc1c(OCCCCCCO)cnn1C | true | CCCCCCCCC1CCC(C)C1CCCC | c1cn[nH]c1 | 255.362 | 71.6375 | 1.4611 | 5 | 2 |
COC(=O)[C@@H](C)[C@@H](C)N(C)Cc1nnc(C2CC2)n1C | 2,195,473,175 | YIWZNZYNEAYEFT-VHSXEESVSA-N | 280.372 | 1.322 | 0 | 10 | CDAE | null | COC(=O)[C@@H](C)[C@@H](C)N(C)Cc1nnc(C2CC2)n1C | true | CCC(C)C(C)C(C)C(C)CC1CCC(C2CC2)C1C | c1nnc(C2CC2)[nH]1 | 280.372 | 75.087 | 1.3219 | 6 | 0 |
NC[C@@](C(F)F)(C1CC1)N1CCCSCC1 | 1,992,068,079 | FCAZDFOUUHIBHB-NSHDSACASA-N | 250.358 | 1.798 | 0 | 10 | CDAE | null | NC[C@@](C(F)F)(C1CC1)N1CCCSCC1 | true | CCC(C(C)C)(C1CCCCCC1)C1CC1 | C1CSCCN(CC2CC2)C1 | 250.358 | 64.0284 | 1.7979 | 3 | 1 |
CC(C)Oc1nc(NN)nc(N2CC[C@H](C)[C@H](F)C2)n1 | 2,152,278,974 | NWOOQDDTTMVZJL-DTWKUNHWSA-N | 284.339 | 1.129 | 0 | 10 | CDAE | null | CC(C)Oc1nc(NN)nc(N2CC[C@H](C)[C@H](F)C2)n1 | true | CCC1CC(CC(C)C)CC(C2CCC(C)C(C)C2)C1 | c1ncnc(N2CCCCC2)n1 | 284.339 | 74.2911 | 1.1287 | 7 | 2 |
CC(C)C[C@@H](CC1(O)CCS(=O)(=O)CC1)C(=O)O | 2,050,437,532 | BBRRXJNLFWTDQX-JTQLQIEISA-N | 278.37 | 1.063 | 0 | 10 | CDAE | null | CC(C)C[C@@H](CC1(O)CCS(=O)(=O)CC1)C(=O)O | true | CC(C)CC(CC1(C)CCC(C)(C)CC1)C(C)C | O=S1(=O)CCCCC1 | 278.37 | 68.0354 | 1.0631 | 4 | 2 |
CN(C[C@H]1CCC2(CCNCC2)O1)C(C)(C)CC(=O)O | 2,179,706,214 | IEQDQARJHLANRJ-GFCCVEGCSA-N | 284.4 | 1.473 | 0 | 10 | CDAE | null | CN(C[C@H]1CCC2(CCNCC2)O1)C(C)(C)CC(=O)O | true | CC(C)CC(C)(C)C(C)CC1CCC2(CCCCC2)C1 | C1COC2(C1)CCNCC2 | 284.4 | 77.9035 | 1.4727 | 4 | 2 |
C[C@]1([C@@H](NN)c2cccc(OC(F)F)n2)CCOC1 | 2,269,028,244 | BZQPTGHJWJXTCB-JQWIXIFHSA-N | 273.283 | 1.614 | 0 | 10 | CDAE | null | C[C@]1([C@@H](NN)c2cccc(OC(F)F)n2)CCOC1 | true | CCC(C1CCCC(CC(C)C)C1)C1(C)CCCC1 | c1ccc(CC2CCOC2)nc1 | 273.283 | 64.4761 | 1.614 | 5 | 2 |
O=S(=O)(C[C@@H]1CC12CCNCC2)c1cccs1 | 1,944,039,772 | RMHPWFIKIODTOK-JTQLQIEISA-N | 271.407 | 1.912 | 0 | 10 | CDAE | null | O=S(=O)(C[C@@H]1CC12CCNCC2)c1cccs1 | true | CC(C)(CC1CC12CCCCC2)C1CCCC1 | O=S(=O)(CC1CC12CCNCC2)c1cccs1 | 271.407 | 69.0155 | 1.9115 | 4 | 1 |
CCNc1nccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1F | 97,871,468 | POUXPASMOLJDSO-ONGXEEELSA-N | 281.331 | 1.95 | 0 | 10 | CDAE | null | CCNc1nccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1F | true | CCCC1CCCC(C(C)CC(C)C2CCCC2)C1C | O=C(NCC1CCCO1)c1ccncc1 | 281.331 | 74.2609 | 1.9498 | 4 | 2 |
COCC[C@H](COC)NC(=O)N(C)C[C@H]1CCCOC1 | 358,359,814 | INCWPGBBDPVOBN-CHWSQXEVSA-N | 288.388 | 1.106 | 0 | 10 | CDAE | null | COCC[C@H](COC)NC(=O)N(C)C[C@H]1CCCOC1 | true | CCCCC(CCC)CC(C)C(C)CC1CCCCC1 | C1CCOCC1 | 288.388 | 76.8617 | 1.1059 | 4 | 1 |
CCNC[C@H](OCCCO)C(C)(C)[C@@H]1CCCO1 | 2,034,058,127 | UVLAKXHZWGEHRE-STQMWFEESA-N | 259.39 | 1.569 | 0 | 10 | CDAE | null | CCNC[C@H](OCCCO)C(C)(C)[C@@H]1CCCO1 | true | CCCCCC(CCCC)C(C)(C)C1CCCC1 | C1CCOC1 | 259.39 | 72.7415 | 1.5687 | 4 | 2 |
Cc1ncn(C)c1CN(C)CC[C@H]1CC[C@@H](N)C1 | 2,068,320,616 | UBKTZGLVIGPVRV-CHWSQXEVSA-N | 250.39 | 1.678 | 0 | 10 | CDAE | null | Cc1ncn(C)c1CN(C)CC[C@H]1CC[C@@H](N)C1 | true | CC1CCC(CCC(C)CC2C(C)CCC2C)C1 | c1ncc(CNCCC2CCCC2)[nH]1 | 250.39 | 74.2124 | 1.67782 | 4 | 1 |
NC[C@@]1(c2nc(C(C3CC3)C3CC3)no2)CCCO1 | 1,923,269,609 | RALYABPAWWCFQB-CQSZACIVSA-N | 263.341 | 1.938 | 0 | 10 | CDAE | null | NC[C@@]1(c2nc(C(C3CC3)C3CC3)no2)CCCO1 | true | CCC1(C2CCC(C(C3CC3)C3CC3)C2)CCCC1 | C1COC(c2nc(C(C3CC3)C3CC3)no2)C1 | 263.341 | 68.4054 | 1.9376 | 5 | 1 |
CCC[C@H](OCC)[C@H](N)c1cnc(OC)c(OC)n1 | 2,266,002,304 | WNKLHQHGDKVLBV-WDEREUQCSA-N | 269.345 | 1.699 | 0 | 10 | CDAE | null | CCC[C@H](OCC)[C@H](N)c1cnc(OC)c(OC)n1 | true | CCCC(CCC)C(C)C1CCC(CC)C(CC)C1 | c1cnccn1 | 269.345 | 72.3864 | 1.6988 | 6 | 1 |
O=C([C@@H]1CCCOCC1)N1CCC([C@H](F)CO)CC1 | 2,106,951,370 | AGEJJDAVCAUKDO-CHWSQXEVSA-N | 273.348 | 1.372 | 0 | 10 | CDAE | null | O=C([C@@H]1CCCOCC1)N1CCC([C@H](F)CO)CC1 | true | CCC(C)C1CCC(C(C)C2CCCCCC2)CC1 | O=C(C1CCCOCC1)N1CCCCC1 | 273.348 | 69.4458 | 1.3721 | 3 | 1 |
CCOC[C@@H]1CCCN(C2(CN)CCSCC2)C1 | 2,050,710,505 | DCLUIQAMXQNYTR-CYBMUJFWSA-N | 272.458 | 1.959 | 0 | 10 | CDAE | null | CCOC[C@@H]1CCCN(C2(CN)CCSCC2)C1 | true | CCCCC1CCCC(C2(CC)CCCCC2)C1 | C1CCN(C2CCSCC2)CC1 | 272.458 | 79.1344 | 1.9594 | 4 | 1 |
CC[C@H](C)N1CC(NC[C@@]2(C)CSCCO2)C1 | 2,023,085,976 | ZRVNQBIDNLLQHZ-AAEUAGOBSA-N | 258.431 | 1.581 | 0 | 10 | CDAE | null | CC[C@H](C)N1CC(NC[C@@]2(C)CSCCO2)C1 | true | CCC(C)C1CC(CCC2(C)CCCCC2)C1 | C1CSCC(CNC2CNC2)O1 | 258.431 | 74.7987 | 1.5808 | 4 | 1 |
CC1(C)OCCO[C@H]1CO[C@@H]1CCNCC1(F)F | 2,316,968,960 | RWPOJMOJZXEKMC-ZJUUUORDSA-N | 265.3 | 1.194 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@H]1CO[C@@H]1CCNCC1(F)F | true | CC1(C)CCCCC1CCC1CCCCC1(C)C | C1CC(OCC2COCCO2)CCN1 | 265.3 | 61.9447 | 1.1942 | 4 | 1 |
C[C@@H]1CC[C@@H](CN)[C@H](N2[C@H](CO)[C@H]3CC[C@@H]2C3)C1 | 2,058,368,441 | NKDFZCZKCZEBDY-YXJLRHLOSA-N | 252.402 | 1.595 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](CN)[C@H](N2[C@@H]3CC[C@@H](C3)[C@H]2CO)C1 | false | CCC1CCC(C)CC1C1C2CCC(C2)C1CC | C1CCC(N2CC3CCC2C3)CC1 | 252.402 | 73.1892 | 1.5951 | 3 | 2 |
C[C@H]1COCC[C@H]1N(C)CCCCCC(=N)NO | 2,031,925,870 | SUYGQXKURYORJP-NWDGAFQWSA-N | 257.378 | 1.86 | 0 | 10 | CDAE | null | C[C@H]1COCC[C@H]1N(C)CCCCCC(=N)NO | true | CCC(C)CCCCCC(C)C1CCCCC1C | C1CCOCC1 | 257.378 | 72.1349 | 1.85967 | 4 | 3 |
CN1CCC[C@H](COC(=O)Cc2cncc(Cl)n2)C1 | 1,851,887,134 | GRIWAHQEFQSSNH-JTQLQIEISA-N | 283.759 | 1.558 | 0 | 10 | CDAE | null | CN1CCC[C@H](COC(=O)Cc2cncc(Cl)n2)C1 | true | CC1CCCC(CCC(C)CC2CCCC(C)C2)C1 | O=C(Cc1cnccn1)OCC1CCCNC1 | 283.759 | 71.926 | 1.5575 | 5 | 0 |
CN1C[C@@H](CN)C[C@@H]1c1cccc(-n2ccnc2)c1 | 258,290,606 | BPGQXGCEXQHXSS-IUODEOHRSA-N | 256.353 | 1.824 | 0 | 10 | CDAE | null | CN1C[C@@H](CN)C[C@@H]1c1cccc(-n2ccnc2)c1 | true | CCC1CC(C)C(C2CCCC(C3CCCC3)C2)C1 | c1cc(C2CCCN2)cc(-n2ccnc2)c1 | 256.353 | 76.0964 | 1.8238 | 4 | 1 |
COC[C@H]1C[C@H]1CNC(=O)C1(CCF)CCNCC1 | 2,137,433,672 | IAMUEJJDHGUPRJ-NWDGAFQWSA-N | 272.364 | 1.115 | 0 | 10 | CDAE | null | COC[C@H]1C[C@H]1CNC(=O)C1(CCF)CCNCC1 | true | CCCC1CC1CCC(C)C1(CCC)CCCCC1 | O=C(NCC1CC1)C1CCNCC1 | 272.364 | 71.6114 | 1.1145 | 3 | 2 |
NC(=O)[C@H]1CCN(C(=O)C2CCOCC2)c2ccccc21 | 408,006,637 | BQHGUNLQCGJAKE-ZDUSSCGKSA-N | 288.347 | 1.419 | 0 | 10 | CDAE | null | NC(=O)[C@H]1CCN(C(=O)C2CCOCC2)c2ccccc21 | true | CC(C)C1CCC(C(C)C2CCCCC2)C2CCCCC12 | O=C(C1CCOCC1)N1CCCc2ccccc21 | 288.347 | 78.8904 | 1.4188 | 3 | 1 |
C[C@H]1COCC[C@H]1S(=O)(=O)N[C@@]12CCC[C@@H]1C2 | 922,089,787 | JJOINUIHRIWVML-IRCOFANPSA-N | 259.371 | 1.273 | 0 | 10 | CDAE | null | C[C@H]1COCC[C@H]1S(=O)(=O)N[C@@]12CCC[C@@H]1C2 | true | CC1CCCCC1C(C)(C)CC12CCCC1C2 | O=S(=O)(NC12CCCC1C2)C1CCOCC1 | 259.371 | 65.1325 | 1.2734 | 3 | 1 |
CC(C)[C@@H]1C[C@]1(N)CNC[C@@H](F)C1CCOCC1 | 2,222,436,799 | MNZKRSAYDJDDPQ-MJBXVCDLSA-N | 258.381 | 1.714 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@]1(N)CNC[C@@H](F)C1CCOCC1 | true | CC(C)C1CC1(C)CCCC(C)C1CCCCC1 | C(CC1CCOCC1)NCC1CC1 | 258.381 | 71.1721 | 1.7141 | 3 | 2 |
CC(=O)c1ncc(C(=O)N2CCCC[C@@H]2CCO)s1 | 1,625,267,006 | RZCDLNPYJZBARL-SNVBAGLBSA-N | 282.365 | 1.723 | 0 | 10 | CDAE | null | CC(=O)c1ncc(C(=O)N2CCCC[C@@H]2CCO)s1 | true | CCCC1CCCCC1C(C)C1CCC(C(C)C)C1 | O=C(c1cncs1)N1CCCCC1 | 282.365 | 72.4968 | 1.7228 | 5 | 1 |
Cc1nn(C)cc1C(=O)[C@@]1(O)CCCC(=O)CC1 | 2,033,775,935 | PJCWEWOYPSXGAQ-CYBMUJFWSA-N | 250.298 | 1.176 | 0 | 10 | CDAE | null | Cc1nn(C)cc1C(=O)[C@@]1(O)CCCC(=O)CC1 | true | CC1CCCC(C)(C(C)C2CC(C)CC2C)CC1 | O=C1CCCC(C(=O)c2cn[nH]c2)CC1 | 250.298 | 65.3173 | 1.17552 | 5 | 1 |
CCC[C@]1(O)CCN(c2nc(C)cc(C)c2CO)C1 | 2,094,380,706 | SQWGFROJQZPHFA-HNNXBMFYSA-N | 264.369 | 1.932 | 0 | 10 | CDAE | null | CCC[C@]1(O)CCN(c2nc(C)cc(C)c2CO)C1 | true | CCCC1(C)CCC(C2CC(C)CC(C)C2CC)C1 | c1ccc(N2CCCC2)nc1 | 264.369 | 76.3216 | 1.93204 | 4 | 2 |
COC(=O)c1ccc(N)c(N2C[C@H](O)C3(CCC3)C2)c1 | 2,165,056,581 | ASVBYBLOBKDAMP-ZDUSSCGKSA-N | 276.336 | 1.407 | 0 | 10 | CDAE | null | COC(=O)c1ccc(N)c(N2C[C@H](O)C3(CCC3)C2)c1 | true | CCC(C)C1CCC(C)C(C2CC(C)C3(CCC3)C2)C1 | c1ccc(N2CCC3(CCC3)C2)cc1 | 276.336 | 76.6977 | 1.4066 | 5 | 2 |
COC[C@H]1CCCCN1C[C@H]1CNCCC1(F)F | 717,337,640 | ZDCATCIRZSNYCE-VXGBXAGGSA-N | 262.344 | 1.732 | 0 | 10 | CDAE | null | COC[C@H]1CCCCN1C[C@H]1CNCCC1(F)F | true | CCCC1CCCCC1CC1CCCCC1(C)C | C1CCN(CC2CCCNC2)CC1 | 262.344 | 67.0117 | 1.7321 | 3 | 1 |
CC1(C)OCCC[C@]1(CN1CCO[C@H]2C[C@@H]21)C(=O)O | 2,130,658,750 | CACQZWCZRCXCJY-MJVIPROJSA-N | 269.341 | 1.12 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@]1(CN1CCO[C@H]2C[C@@H]21)C(=O)O | true | CC(C)C1(CC2CCCC3CC32)CCCCC1(C)C | C1COCC(CN2CCOC3CC32)C1 | 269.341 | 69.0518 | 1.1195 | 4 | 1 |
COC[C@H](C)[C@H](C[C@H]1C[C@H]2CC[C@H]1O2)OCCCN | 2,276,672,103 | CSTBKVHJEXLESC-JARUQAPTSA-N | 271.401 | 1.961 | 0 | 10 | CDAE | null | COC[C@H](C)[C@H](C[C@H]1C[C@H]2CC[C@H]1O2)OCCCN | true | CCCCCC(CC1CC2CCC1C2)C(C)CCC | C1CC2CCC1O2 | 271.401 | 75.0704 | 1.9605 | 4 | 1 |
CN=c1[nH]sc(=NCc2cccc3c2OCCCO3)[nH]1 | 2,177,758,596 | RUJRZLQODDOTQY-UHFFFAOYSA-N | 292.364 | 1.197 | 0 | 10 | CDAE | null | CN=c1[nH]sc(=NCc2cccc3c2OCCCO3)[nH]1 | true | CCC1CCC(CCC2CCCC3CCCCCC32)C1 | N=c1[nH]sc(=NCc2cccc3c2OCCCO3)[nH]1 | 292.364 | 75.8234 | 1.197 | 5 | 2 |
CC(C)N(CCCC(=O)O)C(=O)c1ncncc1F | 2,273,787,389 | NDBJHPUCPFXBDC-UHFFFAOYSA-N | 269.276 | 1.331 | 0 | 10 | CDAE | null | CC(C)N(CCCC(=O)O)C(=O)c1ncncc1F | true | CC(C)CCCC(C(C)C)C(C)C1CCCCC1C | c1cncnc1 | 269.276 | 65.0323 | 1.3311 | 4 | 1 |
C[C@@H]1O[C@]2([C@@H](O)c3cccc([Si](C)(C)C)c3)C[C@@]1(N)C2 | 2,280,754,231 | KLGAWCHYQVVABF-DDWPSWQVSA-N | 291.467 | 1.914 | 0 | 10 | CDAE | null | C[C@@H]1O[C@]2([C@@H](O)c3cccc([Si](C)(C)C)c3)C[C@@]1(N)C2 | true | CC1CC2(C(C)C3CCCC(C(C)(C)C)C3)CC1(C)C2 | c1ccc(CC23CC(CO2)C3)cc1 | 291.467 | 83.8122 | 1.914 | 3 | 2 |
CCO[C@@H]1CC[C@H](CNC(=O)C[C@H]2CCN[C@H]2C)C1 | 2,118,256,363 | JKJJBFVRYGLCJB-IGQOVBAYSA-N | 268.401 | 1.696 | 0 | 10 | CDAE | null | CCO[C@@H]1CC[C@H](CNC(=O)C[C@H]2CCN[C@H]2C)C1 | true | CCCC1CCC(CCC(C)CC2CCCC2C)C1 | O=C(CC1CCNC1)NCC1CCCC1 | 268.401 | 75.9534 | 1.6959 | 3 | 2 |
CNC[C@]1(CCS(C)(=O)=O)CCOC(C)(C)C1 | 1,998,505,177 | XPLMIMUKAQFUJD-LBPRGKRZSA-N | 263.403 | 1.216 | 0 | 10 | CDAE | null | CNC[C@]1(CCS(C)(=O)=O)CCOC(C)(C)C1 | true | CCCC1(CCC(C)(C)C)CCCC(C)(C)C1 | C1CCOCC1 | 263.403 | 69.9525 | 1.2159 | 4 | 1 |
O=C(NCCC1=CCCCC1)[C@H]1CCNC[C@H]1F | 1,220,257,184 | QNCOTRPFDRGVTO-QWHCGFSZSA-N | 254.349 | 1.941 | 0 | 10 | CDAE | null | O=C(NCCC1=CCCCC1)[C@H]1CCNC[C@H]1F | true | CC1CCCCC1C(C)CCCC1CCCCC1 | O=C(NCCC1=CCCCC1)C1CCNCC1 | 254.349 | 70.0504 | 1.9407 | 2 | 2 |
CN(C)C[C@H]1C[C@H](NC(=O)c2cc(N)ccc2F)C1 | 2,113,151,992 | RJXMXPHTUOLVMO-HOMQSWHASA-N | 265.332 | 1.478 | 0 | 10 | CDAE | null | CN(C)C[C@H]1C[C@H](NC(=O)c2cc(N)ccc2F)C1 | true | CC(C)CC1CC(CC(C)C2CC(C)CCC2C)C1 | O=C(NC1CCC1)c1ccccc1 | 265.332 | 73.3446 | 1.4779 | 3 | 2 |
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