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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H](C(=O)NCCCC(C)(C)O)[C@H](N)c1ccccc1 | 1,970,062,773 | LSVIJEALOBQXKB-OCCSQVGLSA-N | 278.396 | 1.99 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NCCCC(C)(C)O)[C@H](N)c1ccccc1 | true | CC(CCCCC(C)(C)C)C(C)C(C)C1CCCCC1 | c1ccccc1 | 278.396 | 81.0759 | 1.9898 | 3 | 3 |
OC[C@]12CCC[C@@]1(CN[C@H]1CNC3(CCOCC3)C1)C2 | 2,208,151,588 | ICYNKQYCXKGDSC-QLFBSQMISA-N | 280.412 | 1.04 | 0 | 10 | CDAE | null | OC[C@]12CCC[C@@]1(CN[C@H]1CNC3(CCOCC3)C1)C2 | true | CCC12CCCC1(CCC1CCC3(CCCCC3)C1)C2 | C1CC2CC2(CNC2CNC3(CCOCC3)C2)C1 | 280.412 | 77.6142 | 1.0398 | 4 | 3 |
O=C1COC(=O)N1CCOCCOc1ccccc1 | 882,274,628 | VLMQIRKGBFSCLD-UHFFFAOYSA-N | 265.265 | 1.061 | 0 | 10 | CDAE | null | O=C1COC(=O)N1CCOCCOc1ccccc1 | true | CC1CCC(C)C1CCCCCCC1CCCCC1 | O=C1COC(=O)N1CCOCCOc1ccccc1 | 265.265 | 65.817 | 1.0608 | 5 | 0 |
COC[C@H](O)CCN[C@@H]1CNC2(CCCCC2)C1 | 2,037,707,150 | AXYXZDFTWGSXEX-QWHCGFSZSA-N | 256.39 | 1.038 | 0 | 10 | CDAE | null | COC[C@H](O)CCN[C@@H]1CNC2(CCCCC2)C1 | true | CCCC(C)CCCC1CCC2(CCCCC2)C1 | C1CCC2(CC1)CCCN2 | 256.39 | 72.7262 | 1.0382 | 4 | 3 |
CCN[C@H](c1c(Cl)cnn1C)[C@@H](O)[C@H]1CC12CC2 | 2,031,229,955 | JRYXQKJBCBELED-UISBYWKRSA-N | 269.776 | 1.885 | 0 | 10 | CDAE | null | CCN[C@H](c1c(Cl)cnn1C)[C@@H](O)[C@H]1CC12CC2 | true | CCCC(C(C)C1CC12CC2)C1C(C)CCC1C | c1cc(CCC2CC23CC3)[nH]n1 | 269.776 | 70.4165 | 1.8851 | 4 | 2 |
C[C@H](N)CC(=O)Nc1ccc(CCC(=O)O)cc1 | 134,679,954 | MOMYWFSIJFRFGV-VIFPVBQESA-N | 250.298 | 1.38 | 0 | 10 | CDAE | null | C[C@H](N)CC(=O)Nc1ccc(CCC(=O)O)cc1 | true | CC(C)CCC1CCC(CC(C)CC(C)C)CC1 | c1ccccc1 | 250.298 | 69.2949 | 1.3796 | 3 | 3 |
CN[C@H](CCNC(=O)OC(C)(C)C)c1ncc(C)n1C | 1,888,748,122 | CRNCYEFQDCGTBX-LLVKDONJSA-N | 282.388 | 1.904 | 0 | 10 | CDAE | null | CN[C@H](CCNC(=O)OC(C)(C)C)c1ncc(C)n1C | true | CCC(CCCC(C)CC(C)(C)C)C1CCC(C)C1C | c1c[nH]cn1 | 282.388 | 78.5994 | 1.90382 | 5 | 2 |
CCOC(=O)CN[C@]1(C(=O)O)CC[C@H]2CC[C@H]1C2 | 2,325,579,033 | FSPRFDHRXZPAGW-GBIKHYSHSA-N | 255.314 | 1.173 | 0 | 10 | CDAE | null | CCOC(=O)CN[C@]1(C(=O)O)CC[C@H]2CC[C@H]1C2 | true | CCCC(C)CCC1(C(C)C)CCC2CCC1C2 | C1CC2CCC(C1)C2 | 255.314 | 65.0675 | 1.1726 | 4 | 2 |
CC[C@@H]1CCCCN1C(=O)N1CCN(CC)C(=O)C1 | 2,142,258,265 | MWRXSDRPLWYJIH-GFCCVEGCSA-N | 267.373 | 1.535 | 0 | 10 | CDAE | null | CC[C@@H]1CCCCN1C(=O)N1CCN(CC)C(=O)C1 | true | CCC1CCC(C(C)C2CCCCC2CC)CC1C | O=C1CN(C(=O)N2CCCCC2)CCN1 | 267.373 | 73.859 | 1.535 | 2 | 0 |
COCC(=O)N1CCC(NCc2ccncc2C)CC1 | 385,230,269 | TUWLLMFQOMNQTP-UHFFFAOYSA-N | 277.368 | 1.117 | 0 | 10 | CDAE | null | COCC(=O)N1CCC(NCc2ccncc2C)CC1 | true | CCCC(C)C1CCC(CCC2CCCCC2C)CC1 | c1cc(CNC2CCNCC2)ccn1 | 277.368 | 77.2917 | 1.11702 | 4 | 1 |
C[C@@H]1C[C@@H](N(C)C(=O)[C@@H]2CC3(CCC3)CO2)CN1 | 2,047,655,945 | DUTLRRXWTSRBSR-UTUOFQBUSA-N | 252.358 | 1.154 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](N(C)C(=O)[C@@H]2CC3(CCC3)CO2)CN1 | true | CC1CCC(C(C)C(C)C2CCC3(CCC3)C2)C1 | O=C(NC1CCNC1)C1CC2(CCC2)CO1 | 252.358 | 69.2807 | 1.1544 | 3 | 1 |
CC1(C)CCC[C@@H](OC[C@H]2CC(F)(F)CN2)[C@@H]1O | 2,259,316,680 | PSEVOXKVFDWEAZ-MXWKQRLJSA-N | 263.328 | 1.94 | 0 | 10 | CDAE | null | CC1(C)CCC[C@@H](OC[C@H]2CC(F)(F)CN2)[C@@H]1O | true | CC1C(CCC2CCC(C)(C)C2)CCCC1(C)C | C1CCC(OCC2CCCN2)CC1 | 263.328 | 64.7335 | 1.9398 | 3 | 2 |
CC[C@H](NC[C@]12CO[C@H](C1)[C@@H](N)C2)[C@@H]1CCCCO1 | 2,337,277,852 | ZCSMYASSRPGZSD-BTFPBAQTSA-N | 268.401 | 1.43 | 0 | 10 | CDAE | null | CC[C@H](NC[C@]12CO[C@H](C1)[C@@H](N)C2)[C@@H]1CCCCO1 | true | CCC(CCC12CCC(C1)C(C)C2)C1CCCCC1 | C1CCC(CNCC23CCC(C2)OC3)OC1 | 268.401 | 75.0551 | 1.43 | 4 | 2 |
CCNC(=O)C1CN(C(=O)Nc2cncc(Cl)c2C)C1 | 336,287,255 | UTYGCJKNLHSXKU-UHFFFAOYSA-N | 296.758 | 1.643 | 0 | 10 | CDAE | null | CCNC(=O)C1CN(C(=O)Nc2cncc(Cl)c2C)C1 | true | CCCC(C)C1CC(C(C)CC2CCCC(C)C2C)C1 | O=C(Nc1cccnc1)N1CCC1 | 296.758 | 76.7494 | 1.64322 | 3 | 2 |
CCNC(=O)C(C)(C)Nc1ccc(CO)c(C)n1 | 2,040,011,629 | QHUJNCSMFYRNNB-UHFFFAOYSA-N | 251.33 | 1.209 | 0 | 10 | CDAE | null | CCNC(=O)C(C)(C)Nc1ccc(CO)c(C)n1 | true | CCCC(C)C(C)(C)CC1CCC(CC)C(C)C1 | c1ccncc1 | 251.33 | 71.2822 | 1.20892 | 4 | 3 |
C[C@@H]1[C@H](CN(C)C(=O)N2CCC[C@]2(C)C(=O)O)C1(F)F | 2,153,637,803 | NRURTMGRGDTFAB-VDDIYKPWSA-N | 290.31 | 1.879 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](CN(C)C(=O)N2CCC[C@]2(C)C(=O)O)C1(F)F | true | CC(CC1C(C)C1(C)C)C(C)C1CCCC1(C)C(C)C | O=C(NCC1CC1)N1CCCC1 | 290.31 | 67.6078 | 1.8785 | 2 | 1 |
CC[C@@H]1CCOCCN1C(=O)C1CC(C2CNC2)C1 | 1,973,647,075 | VWMJFASSOXRNRV-ORHYLEIMSA-N | 266.385 | 1.26 | 0 | 10 | CDAE | null | CC[C@@H]1CCOCCN1C(=O)C1CC(C2CNC2)C1 | true | CCC1CCCCCC1C(C)C1CC(C2CCC2)C1 | O=C(C1CC(C2CNC2)C1)N1CCCOCC1 | 266.385 | 73.8017 | 1.2595 | 3 | 1 |
O=C(O)C1(CNCC[C@@H]2CC[C@@H]3C[C@@H]23)CCOCC1 | 2,230,924,022 | OTTSBUAOQAAQDN-XQQFMLRXSA-N | 267.369 | 1.894 | 0 | 10 | CDAE | null | O=C(O)C1(CNCC[C@@H]2CC[C@@H]3C[C@@H]23)CCOCC1 | true | CC(C)C1(CCCCC2CCC3CC23)CCCCC1 | C(CC1CCC2CC12)NCC1CCOCC1 | 267.369 | 71.9295 | 1.8936 | 3 | 2 |
C[C@H]1CNC[C@@H](CC(=O)Nc2ncc(Cl)cc2F)O1 | 2,136,033,942 | MPXVVXNGWPFQPO-IONNQARKSA-N | 287.722 | 1.58 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@@H](CC(=O)Nc2ncc(Cl)cc2F)O1 | true | CC1CCCC(CC(C)CC2CCC(C)CC2C)C1 | O=C(CC1CNCCO1)Nc1ccccn1 | 287.722 | 69.6564 | 1.5796 | 4 | 2 |
Cc1cc(=N)c(CN(C)C[C@H]2C[C@]23CCOC3)c[nH]1 | 2,337,827,250 | WCDOHHOCANDAEW-HIFRSBDPSA-N | 261.369 | 1.661 | 0 | 10 | CDAE | null | Cc1cc(=N)c(CN(C)C[C@H]2C[C@]23CCOC3)c[nH]1 | true | CC1CCC(CC(C)CC2CC23CCCC3)C(C)C1 | N=c1cc[nH]cc1CNCC1CC12CCOC2 | 261.369 | 73.6944 | 1.66099 | 3 | 2 |
C[C@H](CN[C@@]1(C(=O)O)CCC2(CCC2)NC1)C1CC1 | 2,351,259,858 | VXPQONDUADUTSW-ABAIWWIYSA-N | 266.385 | 1.752 | 0 | 10 | CDAE | null | C[C@H](CN[C@@]1(C(=O)O)CCC2(CCC2)NC1)C1CC1 | true | CC(CCC1(C(C)C)CCC2(CCC2)CC1)C1CC1 | C1CC2(C1)CCC(NCCC1CC1)CN2 | 266.385 | 74.0762 | 1.7516 | 3 | 3 |
CN(CC=CBr)[C@@H]1CCC[C@H]1S(C)(=O)=O | 1,962,692,900 | VNFPFTXVMCZESF-NXEZZACHSA-N | 296.23 | 1.793 | 0 | 10 | CDAE | null | CN(CC=CBr)[C@@H]1CCC[C@H]1S(C)(=O)=O | true | CCCCC(C)C1CCCC1C(C)(C)C | C1CCCC1 | 296.23 | 66.9678 | 1.7925 | 3 | 0 |
CN1CC[C@@H](Oc2cccc(CN)c2Cl)C1=O | 328,281,109 | YVTJSHMHUYODFW-SNVBAGLBSA-N | 254.717 | 1.408 | 0 | 10 | CDAE | null | CN1CC[C@@H](Oc2cccc(CN)c2Cl)C1=O | true | CCC1CCCC(CC2CCC(C)C2C)C1C | O=C1NCCC1Oc1ccccc1 | 254.717 | 66.0134 | 1.4082 | 3 | 1 |
Nc1nc(N2CCC[C@H](C(F)F)C2)c2nc[nH]c2n1 | 1,148,950,119 | MICNMVYPWHFNCO-LURJTMIESA-N | 268.271 | 1.417 | 0 | 10 | CDAE | null | Nc1nc(N2CCC[C@H](C(F)F)C2)c2nc[nH]c2n1 | true | CC1CC2CCCC2C(C2CCCC(C(C)C)C2)C1 | c1nc(N2CCCCC2)c2nc[nH]c2n1 | 268.271 | 67.0371 | 1.4166 | 5 | 2 |
CCC[C@H](O)[C@H](CO)NC(=O)NC[C@@H]1C(C)(C)C1(F)F | 666,907,041 | BJXSINZZQGVGIC-LPEHRKFASA-N | 294.342 | 1.099 | 0 | 10 | CDAE | null | CCC[C@H](O)[C@H](CO)NC(=O)NC[C@@H]1C(C)(C)C1(F)F | true | CCCC(C)C(CC)CC(C)CCC1C(C)(C)C1(C)C | C1CC1 | 294.342 | 70.541 | 1.0988 | 3 | 4 |
O=C(N[C@@H]1CC[C@H]2OCC[C@@H]2C1)[C@@H]1C[C@@H]2CC[C@H]1N2 | 2,328,779,296 | MVVXPFWRSNZBCJ-BUCHIQEDSA-N | 264.369 | 1.201 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CC[C@H]2OCC[C@@H]2C1)[C@@H]1C[C@@H]2CC[C@H]1N2 | true | CC(CC1CCC2CCCC2C1)C1CC2CCC1C2 | O=C(NC1CCC2OCCC2C1)C1CC2CCC1N2 | 264.369 | 71.6814 | 1.2007 | 3 | 2 |
CC(=O)N1CCC[C@@H]1COCCc1ccc2c(c1)OCO2 | 1,852,147,386 | TWWVSYVLZJWQLL-CQSZACIVSA-N | 291.347 | 1.985 | 0 | 10 | CDAE | null | CC(=O)N1CCC[C@@H]1COCCc1ccc2c(c1)OCO2 | true | CC(C)C1CCCC1CCCCC1CCC2CCCC2C1 | c1cc2c(cc1CCOCC1CCCN1)OCO2 | 291.347 | 77.497 | 1.9853 | 4 | 0 |
CCC[C@H](C)NC(=O)COC[C@H]1CCN[C@@H](C)C1 | 2,052,381,639 | REDBGDUDIMIQNG-AVGNSLFASA-N | 256.39 | 1.696 | 0 | 10 | CDAE | null | CCC[C@H](C)NC(=O)COC[C@H]1CCN[C@@H](C)C1 | true | CCCC(C)CC(C)CCCC1CCCC(C)C1 | C1CCNCC1 | 256.39 | 73.5204 | 1.6959 | 3 | 2 |
C[C@H]1CCC[C@]1(C)C(=O)NCCN(C)Cc1ncnn1C | 1,399,571,635 | VLLFPFLTBYWABJ-WFASDCNBSA-N | 293.415 | 1.189 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@]1(C)C(=O)NCCN(C)Cc1ncnn1C | true | CC(CCCC(C)C1(C)CCCC1C)CC1CCCC1C | O=C(NCCNCc1ncn[nH]1)C1CCCC1 | 293.415 | 81.4687 | 1.1894 | 5 | 1 |
CC[C@@H](C)[C@H](NC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](O)C2 | 1,969,400,321 | LBWZUJWAAOABRS-BNDIWNMDSA-N | 254.374 | 1.135 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](NC)C(=O)N1[C@@H]2CC[C@H]1C[C@@H](O)C2 | false | CCC(C)C(CC)C(C)C1C2CCC1CC(C)C2 | C1CC2CCC(C1)N2 | 254.374 | 71.1995 | 1.1348 | 3 | 2 |
CC1(C)CC[C@H](C(=O)NCc2csc3cncn23)CN1 | 2,193,505,007 | YMLBICQPZFCEBL-JTQLQIEISA-N | 292.408 | 1.79 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](C(=O)NCc2csc3cncn23)CN1 | true | CC(CCC1CCC2CCCC21)C1CCC(C)(C)CC1 | O=C(NCc1csc2cncn12)C1CCCNC1 | 292.408 | 79.7214 | 1.7902 | 5 | 2 |
C[C@@H](NC(=O)C(=O)N1CCOC(C)(C)C1)C1CCCC1 | 334,719,053 | DRYAEWVHNDLFBD-LLVKDONJSA-N | 282.384 | 1.319 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)C(=O)N1CCOC(C)(C)C1)C1CCCC1 | true | CC(CC(C)C(C)C1CCCC(C)(C)C1)C1CCCC1 | O=C(NCC1CCCC1)C(=O)N1CCOCC1 | 282.384 | 76.1737 | 1.3187 | 3 | 1 |
O=C(NC1(C(F)(F)F)COC1)[C@H]1CNCCC12CCC2 | 2,195,218,969 | ONCNRSGJKBUYSD-SECBINFHSA-N | 292.301 | 1.214 | 0 | 10 | CDAE | null | O=C(NC1(C(F)(F)F)COC1)[C@H]1CNCCC12CCC2 | true | CC(CC1(C(C)(C)C)CCC1)C1CCCCC12CCC2 | O=C(NC1COC1)C1CNCCC12CCC2 | 292.301 | 65.0084 | 1.2137 | 3 | 2 |
Cc1cc(C(=O)OCCOCCn2cccn2)oc1C | 129,134,999 | KPFFYWSNLRWCLC-UHFFFAOYSA-N | 278.308 | 1.967 | 0 | 10 | CDAE | null | Cc1cc(C(=O)OCCOCCn2cccn2)oc1C | true | CC1CC(C(C)CCCCCCC2CCCC2)CC1C | O=C(OCCOCCn1cccn1)c1ccco1 | 278.308 | 71.5105 | 1.96654 | 6 | 0 |
C/C=C(/C)C(=O)NC/C=C\CNC(=O)C(C)(F)F | 1,704,953,863 | DFWUQDOIGFWSSP-HCJFEJOASA-N | 260.284 | 1.396 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)NC/C=C\CNC(=O)C(C)(F)F | true | CCC(C)C(C)CCCCCCC(C)C(C)(C)C | 260.284 | 65.2114 | 1.3964 | 2 | 2 | |
CCCC[C@H](CN)N=c1[nH]c(=N)[nH]c2ccccc12 | 2,117,375,139 | LCGVCOXTTIWIAM-SNVBAGLBSA-N | 259.357 | 1.394 | 0 | 10 | CDAE | null | CCCC[C@H](CN)N=c1[nH]c(=N)[nH]c2ccccc12 | true | CCCCC(CC)CC1CC(C)CC2CCCCC21 | N=c1[nH]c(=N)c2ccccc2[nH]1 | 259.357 | 76.4345 | 1.39367 | 3 | 4 |
COc1ncc(CN2CC[C@@](F)(CN)C2)cc1F | 2,325,379,380 | WEWHBLJPIYLLBI-GFCCVEGCSA-N | 257.284 | 1.102 | 0 | 10 | CDAE | null | COc1ncc(CN2CC[C@@](F)(CN)C2)cc1F | true | CCC1CCC(CC2CCC(C)(CC)C2)CC1C | c1cncc(CN2CCCC2)c1 | 257.284 | 63.5344 | 1.102 | 4 | 1 |
C[C@@H]1CNCCCN1C(=O)Cc1cccc(F)c1F | 382,760,314 | ZWQXPSMYYIGFIC-SNVBAGLBSA-N | 268.307 | 1.718 | 0 | 10 | CDAE | null | C[C@@H]1CNCCCN1C(=O)Cc1cccc(F)c1F | true | CC1CCCC(CC(C)C2CCCCCC2C)C1C | O=C(Cc1ccccc1)N1CCCNCC1 | 268.307 | 68.7237 | 1.7177 | 2 | 1 |
O=C(O)c1nc(CN2C[C@H]3CC[C@H]2[C@@H]2CNC[C@@H]32)cs1 | 2,162,728,330 | QQYNMKIDTMMSTL-KLHWPWHYSA-N | 293.392 | 1.271 | 0 | 10 | CDAE | null | O=C(O)c1nc(CN2C[C@H]3CC[C@H]2[C@@H]2CNC[C@@H]32)cs1 | true | CC(C)C1CCC(CC2CC3CCC2C2CCCC32)C1 | c1nc(CN2CC3CCC2C2CNCC32)cs1 | 293.392 | 75.845 | 1.2711 | 5 | 2 |
CCN1CCC[C@H](N(C)[C@H](CNC2CC2)COC)C1 | 2,102,505,217 | RWBJXWHLQSTRSJ-LSDHHAIUSA-N | 269.433 | 1.17 | 0 | 10 | CDAE | null | CCN1CCC[C@H](N(C)[C@H](CNC2CC2)COC)C1 | true | CCCC(CCC1CC1)C(C)C1CCCC(CC)C1 | C1CNCC(NCCNC2CC2)C1 | 269.433 | 79.5877 | 1.1695 | 4 | 1 |
COCCCC[C@H](CN)N(C)Cc1ncccc1C | 2,341,014,276 | JHTQNVVEVQCDFX-CQSZACIVSA-N | 265.401 | 1.966 | 0 | 10 | CDAE | null | COCCCC[C@H](CN)N(C)Cc1ncccc1C | true | CCCCCCC(CC)C(C)CC1CCCCC1C | c1ccncc1 | 265.401 | 79.0104 | 1.96582 | 4 | 1 |
COc1cc(OC)n(Cc2ccc(OC)c(OC)c2)n1 | 2,149,822,785 | PFJWHSCACGXXOP-UHFFFAOYSA-N | 278.308 | 1.966 | 0 | 10 | CDAE | null | COc1cc(OC)n(Cc2ccc(OC)c(OC)c2)n1 | true | CCC1CC(CC)C(CC2CCC(CC)C(CC)C2)C1 | c1ccc(Cn2cccn2)cc1 | 278.308 | 73.979 | 1.9658 | 6 | 0 |
C[C@@]1(NC(=O)c2ccon2)CCCC[C@H]1C(=O)O | 2,028,172,744 | SWAVMXKMGFULIO-QPUJVOFHSA-N | 252.27 | 1.438 | 0 | 10 | CDAE | null | C[C@@]1(NC(=O)c2ccon2)CCCC[C@H]1C(=O)O | true | CC(C)C1CCCCC1(C)CC(C)C1CCCC1 | O=C(NC1CCCCC1)c1ccon1 | 252.27 | 61.968 | 1.4379 | 4 | 2 |
CC1(C)C[C@H]1CCN[C@@]1(C(=O)O)CNC2(CCC2)C1 | 2,348,583,533 | IESRWPGYPNVQBN-IAQYHMDHSA-N | 266.385 | 1.752 | 0 | 10 | CDAE | null | CC1(C)C[C@H]1CCN[C@@]1(C(=O)O)CNC2(CCC2)C1 | true | CC(C)C1(CCCC2CC2(C)C)CCC2(CCC2)C1 | C1CC2(C1)CC(NCCC1CC1)CN2 | 266.385 | 74.0762 | 1.7516 | 3 | 3 |
N[C@@H]1CCCCC[C@@H]1C(=O)N1CCC(N2CCC2)CC1 | 700,427,129 | TZQHMAMWJXTMOA-LSDHHAIUSA-N | 279.428 | 1.591 | 0 | 10 | CDAE | null | N[C@@H]1CCCCC[C@@H]1C(=O)N1CCC(N2CCC2)CC1 | true | CC1CCCCCC1C(C)C1CCC(C2CCC2)CC1 | O=C(C1CCCCCC1)N1CCC(N2CCC2)CC1 | 279.428 | 80.3424 | 1.5907 | 3 | 1 |
C[C@H](CCNC(=O)[C@@H]1CNCC12CCCC2)[S@](C)=O | 2,118,648,241 | DSRBVOMJLGDAHC-UFYHVXEKSA-N | 286.441 | 1.04 | 0 | 10 | CDAE | null | C[C@H](CCNC(=O)[C@@H]1CNCC12CCCC2)[S@](C)=O | true | CC(C)C(C)CCCC(C)C1CCCC12CCCC2 | C1CCC2(C1)CCNC2 | 286.441 | 78.4158 | 1.0395 | 3 | 2 |
Cc1nc2c(s1)CN(C(=O)[C@@H]1CN[C@H](C)C[C@H]1C)CC2 | 2,287,205,391 | OHNQBJUUAFFRLT-CKYFFXLPSA-N | 293.436 | 1.97 | 0 | 10 | CDAE | null | Cc1nc2c(s1)CN(C(=O)[C@@H]1CN[C@H](C)C[C@H]1C)CC2 | true | CC1CCC(C(C)C2CCC3CC(C)CC3C2)C(C)C1 | O=C(C1CCCNC1)N1CCc2ncsc2C1 | 293.436 | 80.7077 | 1.97032 | 4 | 1 |
CCOC(=O)[C@@H]1CN(C(C)C)CC[C@H]1NC1CC1 | 260,827,994 | UJMQPCZYZCIVSN-CHWSQXEVSA-N | 254.374 | 1.4 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CN(C(C)C)CC[C@H]1NC1CC1 | true | CCCC(C)C1CC(C(C)C)CCC1CC1CC1 | C1CC(NC2CC2)CCN1 | 254.374 | 71.3947 | 1.4004 | 4 | 1 |
CCc1c([C@H](N)c2nccc3cccnc23)nnn1C | 2,290,263,583 | AAERROUPPUDKCX-NSHDSACASA-N | 268.324 | 1.369 | 0 | 10 | CDAE | null | CCc1c([C@H](N)c2nccc3cccnc23)nnn1C | true | CCC1C(C)CCC1C(C)C1CCCC2CCCCC21 | c1cnc2c(Cc3c[nH]nn3)nccc2c1 | 268.324 | 75.9494 | 1.3688 | 6 | 1 |
COc1nc(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)co1 | 2,172,825,488 | PUWAZDXCBOOHMI-ISVAXAHUSA-N | 282.296 | 1.447 | 0 | 10 | CDAE | null | COc1nc(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)co1 | true | CCC1CCC(C(C)CC2(C)CCCCC2C(C)C)C1 | O=C(NC1CCCCC1)c1cocn1 | 282.296 | 68.52 | 1.4465 | 5 | 2 |
CC(C)CNCc1nsc(O[C@@H]2CCOC[C@@H]2F)n1 | 1,888,565,945 | NAMRNVYRQMKBAJ-VHSXEESVSA-N | 289.376 | 1.79 | 0 | 10 | CDAE | null | CC(C)CNCc1nsc(O[C@@H]2CCOC[C@@H]2F)n1 | true | CC(C)CCCC1CCC(CC2CCCCC2C)C1 | c1nsc(OC2CCOCC2)n1 | 289.376 | 71.2017 | 1.7895 | 6 | 1 |
COCc1ccc(Cl)c(N[C@@H]2CN(C)C[C@H]2O)c1 | 2,257,449,139 | MEYXGZZCLXWKGI-CHWSQXEVSA-N | 270.76 | 1.573 | 0 | 10 | CDAE | null | COCc1ccc(Cl)c(N[C@@H]2CN(C)C[C@H]2O)c1 | true | CCCC1CCC(C)C(CC2CC(C)CC2C)C1 | c1ccc(NC2CCNC2)cc1 | 270.76 | 73.0795 | 1.5732 | 4 | 2 |
Cc1nnc([C@@H](C)NC(=O)CC2=CCNCC2)s1 | 2,061,212,759 | KQCWAGJHBLALKP-MRVPVSSYSA-N | 266.37 | 1.334 | 0 | 10 | CDAE | null | Cc1nnc([C@@H](C)NC(=O)CC2=CCNCC2)s1 | true | CC(CC1CCCCC1)CC(C)C1CCC(C)C1 | O=C(CC1=CCNCC1)NCc1nncs1 | 266.37 | 71.3904 | 1.33352 | 5 | 2 |
C[C@H](C(=O)N1CCCC1)N1CC[C@H]2OCCC[C@H]2C1 | 1,970,225,672 | AXVMRIFAPBJLFW-HZSPNIEDSA-N | 266.385 | 1.498 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CCCC1)N1CC[C@H]2OCCC[C@H]2C1 | true | CC(C1CCCC1)C(C)C1CCC2CCCCC2C1 | O=C(CN1CCC2OCCCC2C1)N1CCCC1 | 266.385 | 73.93 | 1.4982 | 3 | 0 |
CCCN[C@@](C)(CO)C[C@H](C)N(C)CC1CCOCC1 | 70,335,831 | UVRIBALMOARIJV-GOEBONIOSA-N | 286.46 | 1.874 | 0 | 10 | CDAE | null | CCCN[C@@](C)(CO)C[C@H](C)N(C)CC1CCOCC1 | true | CCCCC(C)(CC)CC(C)C(C)CC1CCCCC1 | C1CCOCC1 | 286.46 | 84.0365 | 1.874 | 4 | 2 |
NC[C@@]12CC[C@@](C(=O)OC[C@H]3[C@H]4[C@H]5C[C@@H]3C[C@H]54)(CO1)C2 | 2,191,056,879 | QIDMBQIMAKVLDD-PRAHWULYSA-N | 277.364 | 1.33 | 0 | 10 | CDAE | null | NC[C@@]12CC[C@@](C(=O)OC[C@@H]3[C@H]4C[C@@H]5[C@H](C4)[C@H]35)(CO1)C2 | false | CCC12CCC(C(C)CCC3C4CC5C(C4)C35)(CC1)C2 | O=C(OCC1C2CC3C(C2)C13)C12CCC(C1)OC2 | 277.364 | 71.6644 | 1.3296 | 4 | 1 |
CCO[C@H]1C[C@@H]1C(=O)NCc1cc(C)c(C(=O)OC)o1 | 601,834,903 | BGIRJQXDENVWJI-QWRGUYRKSA-N | 281.308 | 1.416 | 0 | 10 | CDAE | null | CCO[C@H]1C[C@@H]1C(=O)NCc1cc(C)c(C(=O)OC)o1 | true | CCCC1CC1C(C)CCC1CC(C)C(C(C)CC)C1 | O=C(NCc1ccco1)C1CC1 | 281.308 | 70.1522 | 1.41582 | 5 | 1 |
CCN(CC(F)F)C(=O)[C@@H]1CCCN1C(=O)C(C)C | 182,528,647 | SFWYYBBIDMYZEH-JTQLQIEISA-N | 276.327 | 1.747 | 0 | 10 | CDAE | null | CCN(CC(F)F)C(=O)[C@@H]1CCCN1C(=O)C(C)C | true | CCC(CC(C)C)C(C)C1CCCC1C(C)C(C)C | C1CCNC1 | 276.327 | 67.831 | 1.747 | 2 | 0 |
COC1([C@@H](N)[C@H](O)c2nnc(C3CC3)s2)CCCC1 | 2,139,965,476 | YNQHUXUBEMSMEE-UWVGGRQHSA-N | 283.397 | 1.735 | 0 | 10 | CDAE | null | COC1([C@@H](N)[C@H](O)c2nnc(C3CC3)s2)CCCC1 | true | CCC1(C(C)C(C)C2CCC(C3CC3)C2)CCCC1 | C1CCC(CCc2nnc(C3CC3)s2)C1 | 283.397 | 73.0272 | 1.7354 | 6 | 2 |
CCN[C@H](C)[C@@H](CC)N(C)C[C@]1(OCC)CCOC1 | 2,131,625,911 | QNGFGQYDPKHCGS-RBSFLKMASA-N | 272.433 | 1.89 | 0 | 10 | CDAE | null | CCN[C@H](C)[C@@H](CC)N(C)C[C@]1(OCC)CCOC1 | true | CCCC(C)C(CC)C(C)CC1(CCC)CCCC1 | C1CCOC1 | 272.433 | 79.6407 | 1.8904 | 4 | 1 |
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C)[C@@H]2C(=O)O)cn1 | 424,364,356 | DHBQAWWOIYTUEO-BXKDBHETSA-N | 298.364 | 1.264 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)N2CCC[C@@H](C)[C@@H]2C(=O)O)cn1 | true | CC1CCC(C(C)(C)C2CCCC(C)C2C(C)C)CC1 | O=S(=O)(c1cccnc1)N1CCCCC1 | 298.364 | 72.6876 | 1.26382 | 4 | 1 |
C[C@@H]1[C@H](C(=O)O)CCN1[C@@H]1CCOC2(CCOCC2)C1 | 94,383,113 | UMHREVHJFBPCEA-JHJVBQTASA-N | 283.368 | 1.51 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C(=O)O)CCN1[C@@H]1CCOC2(CCOCC2)C1 | true | CC(C)C1CCC(C2CCCC3(CCCCC3)C2)C1C | C1CCN(C2CCOC3(CCOCC3)C2)C1 | 283.368 | 73.6688 | 1.5096 | 4 | 1 |
CCCN(CCO)CCNC(=O)/C=C\C(C)(C)C | 1,731,866,701 | IJYOCLBGXLJONX-SREVYHEPSA-N | 256.39 | 1.409 | 0 | 10 | CDAE | null | CCCN(CCO)CCNC(=O)/C=C\C(C)(C)C | true | CCCC(CCC)CCCC(C)CCC(C)(C)C | 256.39 | 75.4215 | 1.4092 | 3 | 2 | |
C[C@H]([C@H]1CC1(C)C)N(C)CC[C@@H](NC1CC1)C(=O)O | 397,600,377 | FDUMEKGUFVVJFG-RAIGVLPGSA-N | 268.401 | 1.948 | 0 | 10 | CDAE | null | C[C@H]([C@H]1CC1(C)C)N(C)CC[C@@H](NC1CC1)C(=O)O | true | CC(C)C(CCC(C)C(C)C1CC1(C)C)CC1CC1 | C(CNCC1CC1)CNC1CC1 | 268.401 | 76.1785 | 1.9481 | 3 | 2 |
CC1(C)CC[C@H](N2CC(N3CC(F)C3)C2)CC1=O | 2,041,156,080 | RFIJEDIONCXHCQ-NSHDSACASA-N | 254.349 | 1.472 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](N2CC(N3CC(F)C3)C2)CC1=O | true | CC1CC(C2CC(C3CCC(C)(C)C(C)C3)C2)C1 | O=C1CCCC(N2CC(N3CCC3)C2)C1 | 254.349 | 68.257 | 1.4721 | 3 | 0 |
O=C1CC2(CCCC2)CCN1CCN1CCOCC1 | 2,087,143,500 | VZFBEJQSZMJUIA-UHFFFAOYSA-N | 266.385 | 1.501 | 0 | 10 | CDAE | null | O=C1CC2(CCCC2)CCN1CCN1CCOCC1 | true | CC1CC2(CCCC2)CCC1CCC1CCCCC1 | O=C1CC2(CCCC2)CCN1CCN1CCOCC1 | 266.385 | 73.974 | 1.5014 | 3 | 0 |
CCCN[C@H](c1ccnn1C)[C@@]1(O)[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,134,363,411 | UOPOVQHZXBSQAO-VEPBNUNMSA-N | 261.369 | 1.478 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccnn1C)[C@]1(O)[C@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CCCCC(C1CCCC1C)C1(C)C2CC3C(C2)C31 | c1cc(CC2C3CC4C(C3)C24)[nH]n1 | 261.369 | 72.3865 | 1.4777 | 4 | 2 |
Cn1ncc([C@H](O)C(=O)C[C@@H]2C[C@@H]2CF)c1Cl | 1,909,524,824 | NPFFTGXKANFNIN-PJKMHFRUSA-N | 260.696 | 1.672 | 0 | 10 | CDAE | null | Cn1ncc([C@H](O)C(=O)C[C@@H]2C[C@@H]2CF)c1Cl | true | CCC1CC1CC(C)C(C)C1CCC(C)C1C | O=C(Cc1cn[nH]c1)CC1CC1 | 260.696 | 60.3738 | 1.6717 | 4 | 1 |
Cc1cc([C@H](N)CC2CS(=O)(=O)C2)sc1C | 722,787,048 | NDDVPJQRRJXAGH-SNVBAGLBSA-N | 259.396 | 1.799 | 0 | 10 | CDAE | null | Cc1cc([C@H](N)CC2CS(=O)(=O)C2)sc1C | true | CC1CC(C(C)CC2CC(C)(C)C2)CC1C | O=S1(=O)CC(CCc2cccs2)C1 | 259.396 | 67.4822 | 1.79944 | 4 | 1 |
O=C(O)CN(CC1CC1)C(=O)N[C@@H]1C[C@@H]2CC[C@@H]2C1 | 2,095,737,342 | IUYWIWGEXQNAGI-GDNZZTSVSA-N | 266.341 | 1.681 | 0 | 10 | CDAE | null | O=C(O)CN(CC1CC1)C(=O)N[C@H]1C[C@H]2CC[C@H]2C1 | false | CC(C)CC(CC1CC1)C(C)CC1CC2CCC2C1 | O=C(NCC1CC1)NC1CC2CCC2C1 | 266.341 | 69.7005 | 1.6812 | 2 | 2 |
N[C@H](CC1CCC1)C(=O)OC[C@@H]1O[C@H]2CC[C@H]1C2 | 2,327,540,798 | ZWRPGPDBXAGFHS-RVMXOQNASA-N | 253.342 | 1.615 | 0 | 10 | CDAE | null | N[C@H](CC1CCC1)C(=O)OC[C@@H]1O[C@H]2CC[C@H]1C2 | true | CC(CCC1CC2CCC1C2)C(C)CC1CCC1 | O=C(CCC1CCC1)OCC1OC2CCC1C2 | 253.342 | 66.8944 | 1.6146 | 4 | 1 |
Cc1nnc(CNC[C@H](C)NC(=O)[C@@H]2C[C@H]2CC(C)C)o1 | 1,445,620,255 | WVAWDTPLVMWCGR-CYZMBNFOSA-N | 294.399 | 1.655 | 0 | 10 | CDAE | null | Cc1nnc(CNC[C@H](C)NC(=O)[C@@H]2C[C@H]2CC(C)C)o1 | true | CC(C)CC1CC1C(C)CC(C)CCCC1CCC(C)C1 | O=C(NCCNCc1nnco1)C1CC1 | 294.399 | 79.3984 | 1.65452 | 5 | 2 |
CC1(CN)CCN(c2ncc(Cl)c(=N)[nH]2)CC1 | 2,214,584,429 | TYGDAEVUOLZWRW-UHFFFAOYSA-N | 255.753 | 1.108 | 0 | 10 | CDAE | null | CC1(CN)CCN(c2ncc(Cl)c(=N)[nH]2)CC1 | true | CCC1(C)CCC(C2CCC(C)C(C)C2)CC1 | N=c1ccnc(N2CCCCC2)[nH]1 | 255.753 | 68.0608 | 1.10777 | 4 | 3 |
CO[C@@H]1C[C@@H](NC(=O)[C@@]2(C)CC(F)(F)CN2)C1(C)C | 1,971,449,229 | XVSLRJGEWSHJJZ-KBVBSXBZSA-N | 276.327 | 1.303 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](NC(=O)[C@@]2(C)CC(F)(F)CN2)C1(C)C | true | CCC1CC(CC(C)C2(C)CCC(C)(C)C2)C1(C)C | O=C(NC1CCC1)C1CCCN1 | 276.327 | 67.0974 | 1.3034 | 3 | 2 |
C[C@@H]1N[C@@](C)(C(C)(C)C)C(=O)N1[C@@H]1COC2CC1C2 | 2,139,082,684 | CQCLJLKWJLCNHZ-CQYVEMBSSA-N | 266.385 | 1.746 | 0 | 10 | CDAE | null | C[C@@H]1N[C@@](C)(C(C)(C)C)C(=O)N1[C@@H]1COC2CC1C2 | true | CC1CC(C)(C(C)(C)C)C(C)C1C1CCC2CC1C2 | O=C1CNCN1C1COC2CC1C2 | 266.385 | 73.5557 | 1.7464 | 3 | 1 |
CC=CC[C@H](N)c1nc([C@H]2CN(C)C[C@H](C)O2)no1 | 2,120,758,220 | KBXNNXLZABBSFG-GARJFASQSA-N | 266.345 | 1.427 | 0 | 10 | CDAE | null | CC=CC[C@H](N)c1nc([C@H]2CN(C)C[C@H](C)O2)no1 | true | CCCCC(C)C1CCC(C2CC(C)CC(C)C2)C1 | c1nc(C2CNCCO2)no1 | 266.345 | 71.4424 | 1.4272 | 6 | 1 |
CC[C@]1(C)N[C@H](C)N(C[C@H]2[C@H]3OCCC[C@H]23)C1=O | 2,056,363,446 | SMMDJYVWVCLZQJ-HXNLIRTISA-N | 252.358 | 1.358 | 0 | 10 | CDAE | null | CC[C@]1(C)N[C@H](C)N(C[C@@H]2[C@H]3CCCO[C@@H]32)C1=O | false | CCC1(C)CC(C)C(CC2C3CCCCC32)C1C | O=C1CNCN1CC1C2CCCOC21 | 252.358 | 68.9607 | 1.3579 | 3 | 1 |
O=C([C@@H]1[C@@H]2Cc3ccccc3[C@H]21)N1C[C@H](O)CC(F)(F)C1 | 626,627,785 | UITDJZPORXACAV-FMKGYKFTSA-N | 293.313 | 1.801 | 0 | 10 | CDAE | null | O=C([C@@H]1[C@@H]2Cc3ccccc3[C@H]21)N1C[C@H](O)CC(F)(F)C1 | true | CC1CC(C(C)C2C3CC4CCCCC4C32)CC(C)(C)C1 | O=C(C1C2Cc3ccccc3C21)N1CCCCC1 | 293.313 | 72.0178 | 1.8008 | 2 | 1 |
O[C@@H](C[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)c1ncn2c1CNCC2 | 2,271,001,991 | GEPVNZFNZWPXEY-YQGUXNGLSA-N | 259.353 | 1.312 | 0 | 10 | CDAE | null | O[C@@H](C[C@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@@H]31)c1ncn2c1CNCC2 | false | CC(CC1C2CC3C(C2)C13)C1CCC2CCCCC21 | c1nc(CCC2C3CC4C(C3)C24)c2n1CCNC2 | 259.353 | 70.1945 | 1.3118 | 4 | 2 |
C[C@H](CN1CCOCC1)OC(=O)[C@@]1(C)C[C@@H]2C[C@@H]2C1 | 815,363,924 | DPWKPMDJXUAWRB-GUIRCDHDSA-N | 267.369 | 1.687 | 0 | 10 | CDAE | null | C[C@H](CN1CCOCC1)OC(=O)[C@]1(C)C[C@H]2C[C@H]2C1 | false | CC(CC1CCCCC1)CC(C)C1(C)CC2CC2C1 | O=C(OCCN1CCOCC1)C1CC2CC2C1 | 267.369 | 71.751 | 1.6865 | 4 | 0 |
COc1ccc(N)cc1C(=O)N[C@@H]1C[C@@]12CC2(F)F | 2,115,435,048 | ZWPRKZSTDKZWAQ-ZYHUDNBSSA-N | 268.263 | 1.805 | 0 | 10 | CDAE | null | COc1ccc(N)cc1C(=O)N[C@@H]1C[C@@]12CC2(F)F | true | CCC1CCC(C)CC1C(C)CC1CC12CC2(C)C | O=C(NC1CC12CC2)c1ccccc1 | 268.263 | 65.2746 | 1.8049 | 3 | 2 |
CN(C)C[C@@H](O)CN(C)CC(C(F)(F)F)C(F)(F)F | 2,127,518,706 | BONLKFKNTAOMEE-SSDOTTSWSA-N | 296.255 | 1.582 | 0 | 10 | CDAE | null | CN(C)C[C@@H](O)CN(C)CC(C(F)(F)F)C(F)(F)F | true | CC(C)CC(C)CC(C)CC(C(C)(C)C)C(C)(C)C | 296.255 | 57.6578 | 1.5815 | 3 | 1 | |
COc1cccc(F)c1C[C@H](O)C1CCNCC1 | 2,319,187,224 | QWACPZXAIQVRTB-ZDUSSCGKSA-N | 253.317 | 1.737 | 0 | 10 | CDAE | null | COc1cccc(F)c1C[C@H](O)C1CCNCC1 | true | CCC1CCCC(C)C1CC(C)C1CCCCC1 | c1ccc(CCC2CCNCC2)cc1 | 253.317 | 68.2565 | 1.7373 | 3 | 2 |
CCCN[C@@](CO)(CCC)CO[C@H]1C[C@@H](N(C)C)C1 | 2,142,632,290 | CCUHRJIFEKVFAG-QLFBSQMISA-N | 272.433 | 1.626 | 0 | 10 | CDAE | null | CCCN[C@@](CO)(CCC)CO[C@H]1C[C@@H](N(C)C)C1 | true | CCCCC(CC)(CCC)CCC1CC(C(C)C)C1 | C1CCC1 | 272.433 | 79.4675 | 1.6264 | 4 | 2 |
C1CC[C@@]2(CN3CCOCCOCC3)CCCN[C@H]2C1 | 2,165,212,287 | RYIDJJFXVZFDNF-HOTGVXAUSA-N | 282.428 | 1.648 | 0 | 10 | CDAE | null | C1CC[C@@]2(CN3CCOCCOCC3)CCCN[C@H]2C1 | true | C1CCCCC(CC23CCCCC2CCCC3)CCC1 | C1CCC2(CN3CCOCCOCC3)CCCNC2C1 | 282.428 | 80.0037 | 1.6476 | 4 | 1 |
N[C@@H]1C[C@]12C[C@@H]2C(=O)NCc1cncc(C(F)(F)F)c1 | 2,283,380,767 | JPJMPLTUHKPKJS-FOGDFJRCSA-N | 285.269 | 1.454 | 0 | 10 | CDAE | null | N[C@@H]1C[C@]12C[C@@H]2C(=O)NCc1cncc(C(F)(F)F)c1 | true | CC(CCC1CCCC(C(C)(C)C)C1)C1CC12CC2C | O=C(NCc1cccnc1)C1CC12CC2 | 285.269 | 64.2181 | 1.4539 | 3 | 2 |
O=C(CCc1cn[nH]c1)NC[C@@H](O)Cc1ccccc1 | 629,957,140 | GQBKLFBXFKKEEA-AWEZNQCLSA-N | 273.336 | 1.062 | 0 | 10 | CDAE | null | O=C(CCc1cn[nH]c1)NC[C@@H](O)Cc1ccccc1 | true | CC(CCC(C)CC1CCCCC1)CCC1CCCC1 | O=C(CCc1cn[nH]c1)NCCCc1ccccc1 | 273.336 | 76.0712 | 1.0621 | 3 | 3 |
C[C@@H]1CCC[C@@H](n2cc(CO[C@H]3CCNC3)nn2)C1 | 2,089,232,738 | ALUWZNNRTBBOOV-BNOWGMLFSA-N | 264.373 | 1.908 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@H](n2cc(CO[C@H]3CCNC3)nn2)C1 | true | CC1CCCC(C2CCC(CCC3CCCC3)C2)C1 | c1c(COC2CCNC2)nnn1C1CCCCC1 | 264.373 | 72.7547 | 1.9078 | 5 | 1 |
Nc1cccc([C@@H](O)[C@@H]2CCOC3(CCOCC3)C2)n1 | 695,876,100 | SHRDWPQMMSPWDG-RISCZKNCSA-N | 278.352 | 1.673 | 0 | 10 | CDAE | null | Nc1cccc([C@@H](O)[C@@H]2CCOC3(CCOCC3)C2)n1 | true | CC1CCCC(C(C)C2CCCC3(CCCCC3)C2)C1 | c1ccc(CC2CCOC3(CCOCC3)C2)nc1 | 278.352 | 75.0692 | 1.673 | 5 | 2 |
CCCN[C@@H](c1c[nH]c(=N)s1)[C@H]1CNC(C)(C)C1 | 2,073,109,144 | OMFKBDJFGULSRY-MWLCHTKSSA-N | 268.43 | 1.984 | 0 | 10 | CDAE | null | CCCN[C@@H](c1c[nH]c(=N)s1)[C@H]1CNC(C)(C)C1 | true | CCCCC(C1CCC(C)C1)C1CCC(C)(C)C1 | N=c1[nH]cc(CC2CCNC2)s1 | 268.43 | 75.7478 | 1.98447 | 4 | 4 |
NC[C@@H](NC(=O)Nc1nc(C(F)(F)F)co1)C1CC1 | 667,624,962 | ACUMTVVQIIMGHO-ZCFIWIBFSA-N | 278.234 | 1.552 | 0 | 10 | CDAE | null | NC[C@@H](NC(=O)Nc1nc(C(F)(F)F)co1)C1CC1 | true | CCC(CC(C)CC1CCC(C(C)(C)C)C1)C1CC1 | O=C(NCC1CC1)Nc1ncco1 | 278.234 | 59.2258 | 1.5522 | 4 | 3 |
CCOC(=O)Nc1nc2c(C(=O)O)c(C)cc(C)n2n1 | 74,376,826 | VKEPUGFXZBWVEF-UHFFFAOYSA-N | 278.268 | 1.613 | 0 | 10 | CDAE | null | CCOC(=O)Nc1nc2c(C(=O)O)c(C)cc(C)n2n1 | true | CCCC(C)CC1CC2C(C)CC(C)C(C(C)C)C2C1 | c1ccn2ncnc2c1 | 278.268 | 70.065 | 1.61274 | 6 | 2 |
C[C@H]([C@@H]1CNCCO1)N(C)[C@H]1CCC12CCOCC2 | 2,341,879,827 | IZOQBMDYBDKGNJ-RDBSUJKOSA-N | 268.401 | 1.254 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CNCCO1)N(C)[C@H]1CCC12CCOCC2 | true | CC(C1CCCCC1)C(C)C1CCC12CCCCC2 | C1COC(CNC2CCC23CCOCC3)CN1 | 268.401 | 75.3427 | 1.2543 | 4 | 1 |
C[C@H](N)[C@@H]1C[C@H]1NC(=O)c1cc(Br)ccc1O | 2,248,008,042 | VVIIISYPXTXUJI-KADJCCMJSA-N | 299.168 | 1.62 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H]1C[C@H]1NC(=O)c1cc(Br)ccc1O | true | CC1CCC(C)C(C(C)CC2CC2C(C)C)C1 | O=C(NC1CC1)c1ccccc1 | 299.168 | 68.8174 | 1.6202 | 3 | 3 |
Cc1nonc1C(=O)N[C@H](C)CN(C)Cc1ccccn1 | 1,392,744,778 | WVYNYFRQIAGBSK-SNVBAGLBSA-N | 289.339 | 1.023 | 0 | 10 | CDAE | null | Cc1nonc1C(=O)N[C@H](C)CN(C)Cc1ccccn1 | true | CC(CC(C)CC(C)C1CCCC1C)CC1CCCCC1 | O=C(NCCNCc1ccccn1)c1cnon1 | 289.339 | 76.5342 | 1.02332 | 6 | 1 |
COC[C@@H]1CC[C@H](C[C@H](NN)[C@@H]2CO[C@H](C)C2)C1 | 2,061,391,502 | ZBSYXRIAMRTLOG-BJJPWKGXSA-N | 256.39 | 1.696 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](C[C@H](NN)[C@@H]2CO[C@H](C)C2)C1 | true | CCCC1CCC(CC(CC)C2CCC(C)C2)C1 | C1CCC(CCC2CCOC2)C1 | 256.39 | 71.9561 | 1.6961 | 4 | 2 |
Cc1ccc2[nH]c(=NC[C@H]3COC[C@@H]3O)ccc2c1 | 2,232,306,335 | IXCPKQRNTKVBEO-JSGCOSHPSA-N | 258.321 | 1.384 | 0 | 10 | CDAE | null | Cc1ccc2[nH]c(=NC[C@H]3COC[C@@H]3O)ccc2c1 | true | CC1CCC2CC(CCC3CCCC3C)CCC2C1 | c1ccc2[nH]c(=NCC3CCOC3)ccc2c1 | 258.321 | 73.7815 | 1.38432 | 3 | 2 |
CC(C)(C)OC(=O)N[C@]1(c2cccnc2O)CCNC1 | 1,952,578,661 | VCBLHLXMNPNWHK-CQSZACIVSA-N | 279.34 | 1.501 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@]1(c2cccnc2O)CCNC1 | true | CC(CC(C)(C)C)CC1(C2CCCCC2C)CCCC1 | c1cncc(C2CCNC2)c1 | 279.34 | 74.4362 | 1.5005 | 5 | 3 |
C[C@H](O)C[C@H](C)CNC(=O)[C@@H](N)Cc1cccs1 | 1,970,400,303 | OLAZBRXMKQPFRD-NHCYSSNCSA-N | 270.398 | 1.141 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)[C@@H](N)Cc1cccs1)C[C@H](C)O | false | CC(C)CC(C)CCC(C)C(C)CC1CCCC1 | c1ccsc1 | 270.398 | 74.4699 | 1.1411 | 4 | 3 |
N[C@@H]1CCO[C@H](CC(=O)N2C[C@@H]3[C@@H](CCC3(F)F)C2)C1 | 2,189,991,889 | GWMMGUVTURLFSL-WHOHXGKFSA-N | 288.338 | 1.387 | 0 | 10 | CDAE | null | N[C@@H]1CCO[C@H](CC(=O)N2C[C@@H]3CCC(F)(F)[C@@H]3C2)C1 | false | CC1CCCC(CC(C)C2CC3CCC(C)(C)C3C2)C1 | O=C(CC1CCCCO1)N1CC2CCCC2C1 | 288.338 | 69.3074 | 1.3865 | 3 | 1 |
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