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]1C[C@@](O)([C@H](N)c2ccc(Cl)cc2)C[C@H]1OC | 2,115,896,300 | LXGJNQKGBFTNLG-XJFOESAGSA-N | 285.771 | 1.895 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@](O)([C@H](N)c2ccc(Cl)cc2)C[C@H]1OC | true | CCC1CC(C)(C(C)C2CCC(C)CC2)CC1CC | c1ccc(CC2CCCC2)cc1 | 285.771 | 74.1582 | 1.8947 | 4 | 2 |
CC[C@H](NC(=O)N1CC[C@@](C)(O)C1)[C@@H]1CCCCO1 | 654,716,562 | QREKNACQDRZVGI-SGMGOOAPSA-N | 270.373 | 1.5 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)N1CC[C@@](C)(O)C1)[C@@H]1CCCCO1 | true | CCC(CC(C)C1CCC(C)(C)C1)C1CCCCC1 | O=C(NCC1CCCCO1)N1CCCC1 | 270.373 | 73.0155 | 1.5004 | 3 | 2 |
COC(=O)C1(NC2CC2)CC(CSCCCCO)C1 | 2,228,343,245 | AEVLXQQOIWZKAL-UHFFFAOYSA-N | 287.425 | 1.566 | 0 | 10 | CDAE | null | COC(=O)C1(NC2CC2)CC(CSCCCCO)C1 | true | CCCCCCCC1CC(CC2CC2)(C(C)CC)C1 | C1CC(NC2CC2)C1 | 287.425 | 77.2735 | 1.5659 | 5 | 2 |
CNCCCCS(=O)(=O)NCc1ccc(F)cc1 | 234,353,094 | AYRMIJNMOOPNGW-UHFFFAOYSA-N | 274.361 | 1.245 | 0 | 10 | CDAE | null | CNCCCCS(=O)(=O)NCc1ccc(F)cc1 | true | CCCCCCC(C)(C)CCC1CCC(C)CC1 | c1ccccc1 | 274.361 | 70.1872 | 1.2447 | 3 | 2 |
CCCN[C@@H]1CCCC[C@@H]1CN1CC[C@@H]2[C@@H](O)C[C@@H]21 | 2,121,664,026 | DUXKKSARNKXPDI-LEOABGAYSA-N | 266.429 | 2 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCCC[C@@H]1CN1CC[C@@H]2[C@@H](O)C[C@@H]21 | true | CCCCC1CCCCC1CC1CCC2C(C)CC12 | C1CCC(CN2CCC3CCC32)CC1 | 266.429 | 78.1315 | 1.9999 | 3 | 2 |
CN1CCC(N(C)CC[C@H](O)c2ccccc2N)CC1 | 41,139,862 | YXRMMUMIISTRMX-INIZCTEOSA-N | 277.412 | 1.718 | 0 | 10 | CDAE | null | CN1CCC(N(C)CC[C@H](O)c2ccccc2N)CC1 | true | CC1CCC(C(C)CCC(C)C2CCCCC2C)CC1 | c1ccc(CCCNC2CCNCC2)cc1 | 277.412 | 83.5802 | 1.7183 | 4 | 2 |
CCN(Cc1ccccc1C)C(=O)N[C@H]1C[C@@H](C(N)=O)C1 | 651,266,666 | ZVYOBUUXJAINBJ-OKILXGFUSA-N | 289.379 | 1.79 | 0 | 10 | CDAE | null | CCN(Cc1ccccc1C)C(=O)N[C@H]1C[C@@H](C(N)=O)C1 | true | CCC(CC1CCCCC1C)C(C)CC1CC(C(C)C)C1 | O=C(NCc1ccccc1)NC1CCC1 | 289.379 | 81.5011 | 1.79042 | 2 | 2 |
CN(C1=NC(=O)CS1)[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 | 2,018,230,706 | WXRQAPDYYMLMCI-DSPMHBFJSA-N | 250.367 | 1.982 | 0 | 10 | CDAE | null | CN(C1=NC(=O)CS1)[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 | true | CC1CCC(C(C)C2CC3C4CCC(C4)C32)C1 | O=C1CSC(NC2CC3C4CCC(C4)C23)=N1 | 250.367 | 68.879 | 1.9822 | 3 | 0 |
CCC(F)(F)CN[C@@]1(C(=O)O)CCCNC1(C)C | 2,324,448,164 | DRLNLQIQNONBGC-GFCCVEGCSA-N | 264.316 | 1.607 | 0 | 10 | CDAE | null | CCC(F)(F)CN[C@@]1(C(=O)O)CCCNC1(C)C | true | CCC(C)(C)CCC1(C(C)C)CCCCC1(C)C | C1CCNCC1 | 264.316 | 64.9232 | 1.6067 | 3 | 3 |
CO[C@H]1C[C@@](O)([C@H](N)CC23CCC(CC2)C3)C[C@H]1OC | 2,184,933,094 | LDOBGCKNIGGGJE-IPWGSRCDSA-N | 283.412 | 1.839 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@](O)([C@H](N)CC23CCC(CC2)C3)C[C@H]1OC | true | CCC1CC(C)(C(C)CC23CCC(CC2)C3)CC1CC | C1CCC(CCC23CCC(CC2)C3)C1 | 283.412 | 77.3782 | 1.839 | 4 | 2 |
COC[C@H](C)NCCN1CCC[C@H]1c1ccc[nH]1 | 2,051,356,110 | RZBRZHRAMPVQNH-JSGCOSHPSA-N | 251.374 | 1.776 | 0 | 10 | CDAE | null | COC[C@H](C)NCCN1CCC[C@H]1c1ccc[nH]1 | true | CCCC(C)CCCC1CCCC1C1CCCC1 | c1c[nH]c(C2CCCN2)c1 | 251.374 | 73.6814 | 1.7761 | 3 | 2 |
NN[C@H](c1ccc2cncn2c1)[C@@H]1CN2CCC1CC2 | 2,176,886,249 | MNGGNODPJAYENR-HUUCEWRRSA-N | 271.368 | 1.181 | 0 | 10 | CDAE | null | NN[C@H](c1ccc2cncn2c1)[C@@H]1CN2CCC1CC2 | true | CCC(C1CCC2CCCC2C1)C1CC2CCC1CC2 | c1cc2cncn2cc1CC1CN2CCC1CC2 | 271.368 | 77.9101 | 1.1805 | 5 | 2 |
COc1ccc(C(=N)NO)c(SCC(=O)N(C)C)c1 | 388,762,850 | CYDXULSOGSVERV-UHFFFAOYSA-N | 283.353 | 1.18 | 0 | 10 | CDAE | null | COc1ccc(C(=N)NO)c(SCC(=O)N(C)C)c1 | true | CCC1CCC(C(C)CC)C(CCC(C)C(C)C)C1 | c1ccccc1 | 283.353 | 74.1629 | 1.17967 | 5 | 3 |
CC(=O)c1ccc(N(C)C[C@@H]2CCCCN2C)nn1 | 2,129,625,019 | BOIBSFWLFOATEU-LBPRGKRZSA-N | 262.357 | 1.6 | 0 | 10 | CDAE | null | CC(=O)c1ccc(N(C)C[C@@H]2CCCCN2C)nn1 | true | CC(C)C1CCC(C(C)CC2CCCCC2C)CC1 | c1cnnc(NCC2CCCCN2)c1 | 262.357 | 75.5755 | 1.5997 | 5 | 0 |
Cc1c(C)c(=N[C@]23CCCC[C@@H]2OCC3)[nH][nH]c1=N | 2,225,970,111 | IAJABJQJUVHVAP-FZMZJTMJSA-N | 262.357 | 1.442 | 0 | 10 | CDAE | null | Cc1c(C)c(=N[C@]23CCCC[C@@H]2OCC3)[nH][nH]c1=N | true | CC1CCC(CC23CCCCC2CCC3)C(C)C1C | N=c1ccc(=NC23CCCCC2OCC3)[nH][nH]1 | 262.357 | 71.5911 | 1.44151 | 3 | 3 |
Cc1nc(NN)cc(Oc2ccc(CCO)cc2)n1 | 235,960,300 | BORWORVEVKLDGC-UHFFFAOYSA-N | 260.297 | 1.398 | 0 | 10 | CDAE | null | Cc1nc(NN)cc(Oc2ccc(CCO)cc2)n1 | true | CCCC1CCC(CC2CC(C)CC(CC)C2)CC1 | c1ccc(Oc2ccncn2)cc1 | 260.297 | 71.8849 | 1.39772 | 6 | 3 |
Cc1ccc(CC(=O)N2CCC[C@@H](C)[C@H]2C(=O)O)cn1 | 424,257,296 | NBLPPFJLMHIUMD-YGRLFVJLSA-N | 276.336 | 1.644 | 0 | 10 | CDAE | null | Cc1ccc(CC(=O)N2CCC[C@@H](C)[C@H]2C(=O)O)cn1 | true | CC1CCC(CC(C)C2CCCC(C)C2C(C)C)CC1 | O=C(Cc1cccnc1)N1CCCCC1 | 276.336 | 74.2128 | 1.64422 | 3 | 1 |
CC(C)c1cnn(C)c1[C@H](O)[C@H](N)c1cncc(F)c1 | 2,150,953,466 | QCEJGHPSDOEWFH-TZMCWYRMSA-N | 278.331 | 1.811 | 0 | 10 | CDAE | null | CC(C)c1cnn(C)c1[C@H](O)[C@H](N)c1cncc(F)c1 | true | CC1CCCC(C(C)C(C)C2C(C)CCC2C(C)C)C1 | c1cncc(CCc2ccn[nH]2)c1 | 278.331 | 73.3802 | 1.811 | 5 | 2 |
COC(=O)[C@@H]1CC[C@@H](CN2CCOC[C@H]2C(F)(F)F)C1 | 2,181,828,534 | QMNQSQOZLZKDBX-MXWKQRLJSA-N | 295.301 | 1.839 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@H](CN2CCOC[C@H]2C(F)(F)F)C1 | true | CCC(C)C1CCC(CC2CCCCC2C(C)(C)C)C1 | C1CCC(CN2CCOCC2)C1 | 295.301 | 65.082 | 1.8388 | 4 | 0 |
CN[C@@H](C)c1cccc(NC(=O)NCC(=O)OC)c1 | 41,710,578 | LXKKYBFRWGEBFI-VIFPVBQESA-N | 265.313 | 1.262 | 0 | 10 | CDAE | null | CN[C@@H](C)c1cccc(NC(=O)NCC(=O)OC)c1 | true | CCC(C)CCC(C)CC1CCCC(C(C)CC)C1 | c1ccccc1 | 265.313 | 72.9541 | 1.2615 | 4 | 3 |
C[C@@H](C[C@@H]1CCCCCN1)OCc1cnn(C)n1 | 2,056,109,328 | PHOWZTFJBIROGS-RYUDHWBXSA-N | 252.362 | 1.643 | 0 | 10 | CDAE | null | C[C@@H](C[C@@H]1CCCCCN1)OCc1cnn(C)n1 | true | CC(CCC1CCC(C)C1)CC1CCCCCC1 | c1n[nH]nc1COCCC1CCCCCN1 | 252.362 | 70.1297 | 1.6425 | 5 | 1 |
N[C@H](CN1CCC(N2CCC2)CC1)C1CC(F)(F)C1 | 2,096,298,813 | MOOWWCVYQREPTI-CYBMUJFWSA-N | 273.371 | 1.529 | 0 | 10 | CDAE | null | N[C@H](CN1CCC(N2CCC2)CC1)C1CC(F)(F)C1 | true | CC(CC1CCC(C2CCC2)CC1)C1CC(C)(C)C1 | C1CC(CCN2CCC(N3CCC3)CC2)C1 | 273.371 | 71.2984 | 1.5291 | 3 | 1 |
CS[C@H](C)[C@@H](N)C(=O)N(C)C[C@H](C)OC(C)(C)C | 2,085,974,434 | UDIYVIJHONALAY-HBNTYKKESA-N | 276.446 | 1.727 | 0 | 10 | CDAE | null | CS[C@H](C)[C@@H](N)C(=O)N(C)C[C@H](C)OC(C)(C)C | true | CCC(C)C(C)C(C)C(C)CC(C)CC(C)(C)C | 276.446 | 78.8894 | 1.7272 | 4 | 1 | |
COCc1cc(C(=O)N2CCN[C@H]3CCCC[C@@H]32)no1 | 383,945,844 | ZDZRAQJVXKHPSJ-AAEUAGOBSA-N | 279.34 | 1.178 | 0 | 10 | CDAE | null | COCc1cc(C(=O)N2CCN[C@H]3CCCC[C@@H]32)no1 | true | CCCC1CCC(C(C)C2CCCC3CCCCC32)C1 | O=C(c1ccon1)N1CCNC2CCCCC21 | 279.34 | 72.2992 | 1.1776 | 5 | 1 |
CO[C@@H]1CC[C@@H]2CN([C@@H](CN)[C@@H]3CCSC3)C[C@@H]21 | 2,308,161,783 | YZDRJOPEGMQYSA-PEBLQZBPSA-N | 270.442 | 1.424 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]2CN([C@@H](CN)[C@@H]3CCSC3)C[C@@H]21 | true | CCC1CCC2CC(C(CC)C3CCCC3)CC12 | C1CC2CN(CC3CCSC3)CC2C1 | 270.442 | 76.8584 | 1.4236 | 4 | 1 |
COCC1(CNC(=O)c2csc(CN)c2)CC1 | 1,944,996,937 | XGHZIVXKMHIMDK-UHFFFAOYSA-N | 254.355 | 1.363 | 0 | 10 | CDAE | null | COCC1(CNC(=O)c2csc(CN)c2)CC1 | true | CCCC1(CCC(C)C2CCC(CC)C2)CC1 | O=C(NCC1CC1)c1ccsc1 | 254.355 | 68.0866 | 1.3632 | 4 | 2 |
CCCN[C@H](c1nn(C)cc1C)[C@](C)(O)[C@@H](C)OC | 2,274,523,098 | HSYVGYNJJXZIDD-MRVWCRGKSA-N | 269.389 | 1.555 | 0 | 10 | CDAE | null | CCCN[C@H](c1nn(C)cc1C)[C@](C)(O)[C@@H](C)OC | true | CCCCC(C1CC(C)CC1C)C(C)(C)C(C)CC | c1cn[nH]c1 | 269.389 | 76.0745 | 1.55512 | 5 | 2 |
COCCNCC1(CN2C[C@H](C)N(C)[C@@H](C)C2)CC1 | 2,137,858,467 | UJZQBYWPYBQLST-KBPBESRZSA-N | 269.433 | 1.027 | 0 | 10 | CDAE | null | COCCNCC1(CN2C[C@H](C)N(C)[C@@H](C)C2)CC1 | true | CCCCCCC1(CC2CC(C)C(C)C(C)C2)CC1 | C1CN(CC2CC2)CCN1 | 269.433 | 79.5397 | 1.027 | 4 | 1 |
CO[C@@H]1CC(OC[C@@H]2C[C@H]2C)(C(=O)O)C[C@H]1OC | 2,079,968,949 | XYGXSAOLSBAUQH-LMLFDSFASA-N | 258.314 | 1.306 | 0 | 10 | CDAE | null | CO[C@@H]1CC(OC[C@@H]2C[C@H]2C)(C(=O)O)C[C@H]1OC | true | CCC1CC(CCC2CC2C)(C(C)C)CC1CC | C1CCC(OCC2CC2)C1 | 258.314 | 64.4178 | 1.3062 | 4 | 1 |
CC[C@H](O)CN(C[C@@H](O)CC)C(=O)[C@@H](F)C(F)(F)F | 2,335,601,631 | WCNAGBRERPFKAQ-XHNCKOQMSA-N | 289.269 | 1.257 | 0 | 10 | CDAE | null | CC[C@H](O)CN(C[C@@H](O)CC)C(=O)[C@@H](F)C(F)(F)F | true | CCC(C)CC(CC(C)CC)C(C)C(C)C(C)(C)C | 289.269 | 60.1266 | 1.2572 | 3 | 2 | |
CNC[C@@H]1CC[C@@H](CN(C)C[C@H]2CCCOCC2)O1 | 2,141,957,800 | VEQGCMWUJKHHRA-KKUMJFAQSA-N | 270.417 | 1.502 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@@H](CN(C)C[C@H]2CCCOCC2)O1 | true | CCCC1CCC(CC(C)CC2CCCCCC2)C1 | C1COCCC(CNCC2CCCO2)C1 | 270.417 | 77.4787 | 1.5019 | 4 | 1 |
CCN[C@H](c1ccns1)[C@@H]1CO[C@@H]2COC[C@H]21 | 1,996,381,407 | XUJWAMLMNQSICJ-XNDJQWLSSA-N | 254.355 | 1.455 | 0 | 10 | CDAE | null | CCN[C@H](c1ccns1)[C@@H]1CO[C@@H]2COC[C@@H]12 | false | CCCC(C1CCCC1)C1CCC2CCCC21 | c1cc(CC2COC3COCC23)sn1 | 254.355 | 66.0707 | 1.4551 | 5 | 1 |
CN(CC(C)(C)CN[C@@H]1CCNC1=O)C(=O)C1(C)CCC1 | 1,394,019,051 | FLYMPPGFTPYRFN-GFCCVEGCSA-N | 295.427 | 1.139 | 0 | 10 | CDAE | null | CN(CC(C)(C)CN[C@@H]1CCNC1=O)C(=O)C1(C)CCC1 | true | CC1CCCC1CCC(C)(C)CC(C)C(C)C1(C)CCC1 | O=C(NCCCNC1CCNC1=O)C1CCC1 | 295.427 | 82.7934 | 1.1393 | 3 | 2 |
CN[C@@H]1CCC[C@@H]1CN1CC[C@H]2CCOC[C@H]2C1 | 2,065,685,262 | PSEKZUDWVCPJNG-GBJTYRQASA-N | 252.402 | 1.733 | 0 | 10 | CDAE | null | CN[C@@H]1CCC[C@@H]1CN1CC[C@H]2CCOC[C@H]2C1 | true | CCC1CCCC1CC1CCC2CCCCC2C1 | C1CCC(CN2CCC3CCOCC3C2)C1 | 252.402 | 73.6617 | 1.7329 | 3 | 1 |
CC1(C)[C@H](NC(=O)N[C@]2(C)CC2(C)C)C[C@H]1C(=O)O | 1,876,755,188 | HNDJGQJKFOFZIQ-ATEUNZGCSA-N | 268.357 | 1.974 | 0 | 10 | CDAE | null | CC1(C)[C@H](NC(=O)N[C@]2(C)CC2(C)C)C[C@H]1C(=O)O | true | CC(CC1CC(C(C)C)C1(C)C)CC1(C)CC1(C)C | O=C(NC1CCC1)NC1CC1 | 268.357 | 71.7822 | 1.9735 | 2 | 3 |
O[C@H](c1csc(C2CC2)n1)[C@@H]1CN2CCC[C@H]2CO1 | 2,118,812,882 | GVWJSRDFMFJPCI-WCFLWFBJSA-N | 280.393 | 1.917 | 0 | 10 | CDAE | null | O[C@H](c1csc(C2CC2)n1)[C@@H]1CN2CCC[C@H]2CO1 | true | CC(C1CCC2CCCC2C1)C1CCC(C2CC2)C1 | c1sc(C2CC2)nc1CC1CN2CCCC2CO1 | 280.393 | 73.3838 | 1.9171 | 5 | 1 |
CN(C)C(=O)c1ccc(NCCc2nccs2)nn1 | 95,011,491 | VAVLBJCUQHZFHB-UHFFFAOYSA-N | 277.353 | 1.29 | 0 | 10 | CDAE | null | CN(C)C(=O)c1ccc(NCCc2nccs2)nn1 | true | CC(C)C(C)C1CCC(CCCC2CCCC2)CC1 | c1cnnc(NCCc2nccs2)c1 | 277.353 | 74.3572 | 1.2895 | 6 | 1 |
Cn1cc(C(=O)N[C@@H]2CCCc3c[nH]nc32)c(Cl)n1 | 1,411,898,812 | LDLACCIZWSADKG-SECBINFHSA-N | 279.731 | 1.604 | 0 | 10 | CDAE | null | Cn1cc(C(=O)N[C@@H]2CCCc3c[nH]nc32)c(Cl)n1 | true | CC1CC(C)C(C(C)CC2CCCC3CCCC32)C1 | O=C(NC1CCCc2c[nH]nc21)c1cn[nH]c1 | 279.731 | 69.9509 | 1.604 | 4 | 2 |
Clc1c[nH]ccc1=N[C@H]1C[C@@H](Cn2cncn2)C1 | 1,973,638,089 | DXSZTENMPUGUDU-AOOOYVTPSA-N | 263.732 | 1.639 | 0 | 10 | CDAE | null | Clc1c[nH]ccc1=N[C@H]1C[C@@H](Cn2cncn2)C1 | true | CC1CCCCC1CC1CC(CC2CCCC2)C1 | c1ncn(CC2CC(N=c3cc[nH]cc3)C2)n1 | 263.732 | 67.8997 | 1.6391 | 4 | 1 |
NCc1cc(N2CC[C@@H](c3nccs3)C2)ccn1 | 710,638,816 | WKOFQVRMCQMERA-SNVBAGLBSA-N | 260.366 | 1.991 | 0 | 10 | CDAE | null | NCc1cc(N2CC[C@@H](c3nccs3)C2)ccn1 | true | CCC1CCCC(C2CCC(C3CCCC3)C2)C1 | c1cc(N2CCC(c3nccs3)C2)ccn1 | 260.366 | 73.8134 | 1.9907 | 5 | 1 |
CCc1cccc(C)c1NC(=O)[C@@H](N)[C@@H]1CCOC1 | 2,092,868,903 | KCHKPUFMSWFEOJ-OLZOCXBDSA-N | 262.353 | 1.86 | 0 | 10 | CDAE | null | CCc1cccc(C)c1NC(=O)[C@@H](N)[C@@H]1CCOC1 | true | CCC1CCCC(C)C1CC(C)C(C)C1CCCC1 | O=C(CC1CCOC1)Nc1ccccc1 | 262.353 | 76.0881 | 1.85972 | 3 | 2 |
CC(=O)NC[C@H](C1CC1)N(C)C(=O)[C@@H](C)n1cccc1 | 1,510,345,840 | BIAZDIAINWYOOT-BXUZGUMPSA-N | 277.368 | 1.422 | 0 | 10 | CDAE | null | CC(=O)NC[C@H](C1CC1)N(C)C(=O)[C@@H](C)n1cccc1 | true | CC(C)CCC(C1CC1)C(C)C(C)C(C)C1CCCC1 | O=C(Cn1cccc1)NCC1CC1 | 277.368 | 77.1087 | 1.4222 | 3 | 1 |
CC1(C[C@H](NN)c2cccc3c2S(=O)(=O)CC3)CC1 | 2,137,540,435 | KNXMKJUHOXOJKF-LBPRGKRZSA-N | 280.393 | 1.711 | 0 | 10 | CDAE | null | CC1(C[C@H](NN)c2cccc3c2S(=O)(=O)CC3)CC1 | true | CCC(CC1(C)CC1)C1CCCC2CCC(C)(C)C21 | O=S1(=O)CCc2cccc(CCC3CC3)c21 | 280.393 | 74.2209 | 1.711 | 4 | 2 |
CC1(C)CC[C@H](N2CCN(CC3CC3)CC2)[C@@H]1N | 94,304,766 | RNGUUYJEJUNBNC-KBPBESRZSA-N | 251.418 | 1.53 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](N2CCN(CC3CC3)CC2)[C@@H]1N | true | CC1C(C2CCC(CC3CC3)CC2)CCC1(C)C | C1CCC(N2CCN(CC3CC3)CC2)C1 | 251.418 | 75.5154 | 1.5299 | 3 | 1 |
Nc1nc(OC[C@H]2CCCO2)cc(C(F)(F)F)n1 | 162,315,484 | QAPXWYDKFSNGTK-ZCFIWIBFSA-N | 263.219 | 1.635 | 0 | 10 | CDAE | null | Nc1nc(OC[C@H]2CCCO2)cc(C(F)(F)F)n1 | true | CC1CC(CCC2CCCC2)CC(C(C)(C)C)C1 | c1cc(OCC2CCCO2)ncn1 | 263.219 | 55.9154 | 1.6354 | 5 | 1 |
CCN(CC(F)F)C[C@](CO)(NC1CC1)C1(Cl)CC1 | 2,141,528,743 | CIDNGSNABSQBPM-CYBMUJFWSA-N | 296.789 | 1.828 | 0 | 10 | CDAE | null | CCN(CC(F)F)C[C@](CO)(NC1CC1)C1(Cl)CC1 | true | CCC(CC(C)C)CC(CC)(CC1CC1)C1(C)CC1 | C1CC1CNC1CC1 | 296.789 | 71.9105 | 1.8279 | 3 | 2 |
CC(C)[C@@H](CCN)NC(=O)c1ccc2c(c1)COC2 | 231,197,937 | CNYCOURVCDYMBT-CQSZACIVSA-N | 262.353 | 1.82 | 0 | 10 | CDAE | null | CC(C)[C@@H](CCN)NC(=O)c1ccc2c(c1)COC2 | true | CCCC(CC(C)C1CCC2CCCC2C1)C(C)C | c1ccc2c(c1)COC2 | 262.353 | 74.6986 | 1.82 | 3 | 2 |
CN(C[C@@H]1C[C@@H]2C[C@@H]2C1)[C@]1(CN)COCC1(C)C | 2,045,615,168 | YXZVKOMRYPLIFG-GUIRCDHDSA-N | 252.402 | 1.718 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]2C[C@@H]2C1)[C@]1(CN)COCC1(C)C | true | CCC1(C(C)CC2CC3CC3C2)CCCC1(C)C | C1CC(NCC2CC3CC3C2)CO1 | 252.402 | 73.3364 | 1.7182 | 3 | 1 |
C[C@@](CN)(C[C@@H](O)c1cccn2nncc12)C(F)(F)F | 2,186,016,719 | SOHJGDGONSNUQK-MNOVXSKESA-N | 288.273 | 1.68 | 0 | 10 | CDAE | null | C[C@@](CN)(C[C@@H](O)c1cccn2nncc12)C(F)(F)F | true | CCC(C)(CC(C)C1CCCC2CCCC21)C(C)(C)C | c1ccn2nncc2c1 | 288.273 | 65.7802 | 1.6801 | 5 | 2 |
CN[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2NC(=O)[C@]1(C)CCOC1 | 2,353,657,775 | UDYPGRFDVHCNDQ-IHWVXMPCSA-N | 266.385 | 1.306 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2NC(=O)[C@]1(C)CCOC1 | true | CCC1CC2CCC1CC2CC(C)C1(C)CCCC1 | O=C(NC1CC2CCC1CC2)C1CCOC1 | 266.385 | 73.7694 | 1.3058 | 3 | 2 |
CCN1CC[C@H]1C(=O)N1CCC[C@@H]1c1ccncc1 | 1,290,530,426 | YIEHOYZHBLKHCU-KGLIPLIRSA-N | 259.353 | 1.839 | 0 | 10 | CDAE | null | CCN1CC[C@H]1C(=O)N1CCC[C@@H]1c1ccncc1 | true | CCC1CCC1C(C)C1CCCC1C1CCCCC1 | O=C(C1CCN1)N1CCCC1c1ccncc1 | 259.353 | 73.577 | 1.8393 | 3 | 0 |
COc1ccc(CO)c(N2[C@H]3CCC[C@@H]2COC3)n1 | 2,231,313,550 | KZXFWONPYDURFZ-TXEJJXNPSA-N | 264.325 | 1.34 | 0 | 10 | CDAE | null | COc1ccc(CO)c(N2[C@@H]3CCC[C@H]2COC3)n1 | false | CCC1CCC(CC)C(C2C3CCCC2CCC3)C1 | c1ccc(N2C3CCCC2COC3)nc1 | 264.325 | 71.4368 | 1.3402 | 5 | 1 |
CN(C)C(C)(C)CNCc1ccc(C(N)=O)cc1F | 43,411,708 | HFRVDJUNMIFQGM-UHFFFAOYSA-N | 267.348 | 1.354 | 0 | 10 | CDAE | null | CN(C)C(C)(C)CNCc1ccc(C(N)=O)cc1F | true | CC(C)C1CCC(CCCC(C)(C)C(C)C)C(C)C1 | c1ccccc1 | 267.348 | 74.3906 | 1.3544 | 3 | 2 |
COc1cccc(N2CC[C@H](N(C)C)C2)c1[C@H](C)O | 130,564,479 | ABSNNNQRYUJSFL-RYUDHWBXSA-N | 264.369 | 1.889 | 0 | 10 | CDAE | null | COc1cccc(N2CC[C@H](N(C)C)C2)c1[C@H](C)O | true | CCC1CCCC(C2CCC(C(C)C)C2)C1C(C)C | c1ccc(N2CCCC2)cc1 | 264.369 | 77.9328 | 1.8888 | 4 | 1 |
C/C=C(\C)C(=O)NC1(CCO)CN(C[C@H](C)CC)C1 | 1,675,067,048 | GFNAKEAJBMCNAX-FIKOHSHLSA-N | 268.401 | 1.552 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)NC1(CCO)CN(C[C@H](C)CC)C1 | true | CCCC1(CC(C)C(C)CC)CC(CC(C)CC)C1 | C1CNC1 | 268.401 | 77.9025 | 1.5517 | 3 | 2 |
COCCCNC[C@H]1CN(C(=O)c2coc(C)c2)CCO1 | 1,717,169,257 | UQZRVYORRXNHGW-AWEZNQCLSA-N | 296.367 | 1.055 | 0 | 10 | CDAE | null | COCCCNC[C@H]1CN(C(=O)c2coc(C)c2)CCO1 | true | CCCCCCCC1CCCC(C(C)C2CCC(C)C2)C1 | O=C(c1ccoc1)N1CCOCC1 | 296.367 | 78.4512 | 1.05512 | 5 | 1 |
CC[C@@H]1CCCCCN1C(=O)C[C@@H](N)[C@@H](C)OC | 2,047,103,878 | IYKVGMQCDMEDTO-JHJVBQTASA-N | 256.39 | 1.92 | 0 | 10 | CDAE | null | CC[C@@H]1CCCCCN1C(=O)C[C@@H](N)[C@@H](C)OC | true | CCC(C)C(C)CC(C)C1CCCCCC1CC | C1CCCNCC1 | 256.39 | 73.3234 | 1.9199 | 3 | 1 |
CCCN(CCC)C(=O)CCC(=O)NC12CCN(CC1)C2 | 913,629,133 | XXXJSOBWPLMYRH-UHFFFAOYSA-N | 295.427 | 1.38 | 0 | 10 | CDAE | null | CCCN(CCC)C(=O)CCC(=O)NC12CCN(CC1)C2 | true | CCCC(CCC)C(C)CCC(C)CC12CCC(CC1)C2 | C1CN2CCC1C2 | 295.427 | 82.9437 | 1.3796 | 3 | 1 |
COc1cc(C)nc([C@H](O)[C@H]2NC[C@@H]3CCC[C@H]23)c1 | 2,336,673,295 | IHVSFNXQGRLYRU-LVGORTOPSA-N | 262.353 | 1.82 | 0 | 10 | CDAE | null | COc1cc(C)nc([C@H](O)[C@H]2NC[C@@H]3CCC[C@@H]32)c1 | false | CCC1CC(C)CC(C(C)C2CCC3CCCC32)C1 | c1ccc(CC2NCC3CCCC32)nc1 | 262.353 | 73.1075 | 1.82012 | 4 | 2 |
CSc1ccc(-c2noc(C3=C[C@H](O)[C@@H](N)C3)n2)s1 | 2,131,478,497 | SIQBUZUXIZPYKX-YUMQZZPRSA-N | 295.389 | 1.995 | 0 | 10 | CDAE | null | CSc1ccc(-c2noc(C3=C[C@H](O)[C@@H](N)C3)n2)s1 | true | CCC1CCC(C2CCC(C3CC(C)C(C)C3)C2)C1 | C1=C(c2nc(-c3cccs3)no2)CCC1 | 295.389 | 75.9682 | 1.9953 | 7 | 2 |
CCOC(=O)c1c[nH]c(=N[C@H]2CCCC[C@@H]2OC)cn1 | 572,445,972 | KSQYAMWURMQUQS-JQWIXIFHSA-N | 279.34 | 1.445 | 0 | 10 | CDAE | null | CCOC(=O)c1c[nH]c(=N[C@H]2CCCC[C@@H]2OC)cn1 | true | CCCC(C)C1CCC(CC2CCCCC2CC)CC1 | c1c[nH]c(=NC2CCCCC2)cn1 | 279.34 | 73.1602 | 1.4447 | 5 | 1 |
O=S1(=O)CC[C@H](N(C[C@H]2C[C@@]23CCOC3)C2CC2)C1 | 886,065,751 | VZEMHHFDHLTYJC-KWCYVHTRSA-N | 285.409 | 1.065 | 0 | 10 | CDAE | null | O=S1(=O)CC[C@H](N(C[C@H]2C[C@@]23CCOC3)C2CC2)C1 | true | CC1(C)CCC(C(CC2CC23CCCC3)C2CC2)C1 | O=S1(=O)CCC(N(CC2CC23CCOC3)C2CC2)C1 | 285.409 | 72.7628 | 1.0645 | 4 | 0 |
CN=c1nc(N2C[C@H](OC)[C@H](F)C2)c2sccc2[nH]1 | 2,090,285,189 | PUXGTAJMTPCTCY-APPZFPTMSA-N | 282.344 | 1.328 | 0 | 10 | CDAE | null | CN=c1nc(N2C[C@@H](F)[C@@H](OC)C2)c2sccc2[nH]1 | false | CCC1CC2CCCC2C(C2CC(C)C(CC)C2)C1 | N=c1nc(N2CCCC2)c2sccc2[nH]1 | 282.344 | 73.3637 | 1.328 | 5 | 1 |
COC[C@](O)(C1CC1)[C@H](N)[C@@H]1C[C@]1(C)C(F)(F)F | 2,078,601,964 | JEHUMOHSDUFZCX-VLEAKVRGSA-N | 267.291 | 1.69 | 0 | 10 | CDAE | null | COC[C@](O)(C1CC1)[C@H](N)[C@@H]1C[C@]1(C)C(F)(F)F | true | CCCC(C)(C1CC1)C(C)C1CC1(C)C(C)(C)C | C1CC1CCC1CC1 | 267.291 | 59.7942 | 1.6897 | 3 | 2 |
CCn1ncnc1CN(C)C[C@]1(C)CC[C@@H]1CO | 2,218,001,320 | JLZUPLZMZGNKQO-YPMHNXCESA-N | 252.362 | 1.138 | 0 | 10 | CDAE | null | CCn1ncnc1CN(C)C[C@]1(C)CC[C@@H]1CO | true | CCC1CCCC1CC(C)CC1(C)CCC1CC | c1n[nH]c(CNCC2CCC2)n1 | 252.362 | 69.9468 | 1.1384 | 5 | 1 |
CC[C@@H]1CNCC[C@@H]1N1C(=O)[C@H]2CC[C@@]2(C)C1=O | 2,086,101,851 | ZBCRRFBCAVKJPO-NJBDSQKTSA-N | 250.342 | 1.16 | 0 | 10 | CDAE | null | CC[C@@H]1CNCC[C@@H]1N1C(=O)[C@H]2CC[C@@]2(C)C1=O | true | CCC1CCCCC1C1C(C)C2CCC2(C)C1C | O=C1C2CCC2C(=O)N1C1CCNCC1 | 250.342 | 67.7397 | 1.1596 | 3 | 1 |
C[C@@H](F)CCN1CCN(C(=O)C2(C(F)F)CC2)CC1 | 1,365,695,147 | RPHQKMJRKZFRBE-SNVBAGLBSA-N | 278.318 | 1.924 | 0 | 10 | CDAE | null | C[C@@H](F)CCN1CCN(C(=O)C2(C(F)F)CC2)CC1 | true | CC(C)CCC1CCC(C(C)C2(C(C)C)CC2)CC1 | O=C(C1CC1)N1CCNCC1 | 278.318 | 65.878 | 1.924 | 2 | 0 |
CC(C)c1nc(O)cc(N=[S@@]2(=O)CC[C@@H](N)C2)n1 | 2,036,857,275 | BINZXTXVLXARGF-NTCNTBNZSA-N | 270.358 | 1.136 | 0 | 10 | CDAE | null | CC(C)c1nc(O)cc(N=[S@@]2(=O)CC[C@@H](N)C2)n1 | true | CC1CC(CC2(C)CCC(C)C2)CC(C(C)C)C1 | O=S1(=Nc2ccncn2)CCCC1 | 270.358 | 70.3426 | 1.1361 | 6 | 2 |
CC[S@](=O)CCNC(=O)[C@H]1COc2ccccc21 | 733,960,827 | ANBPDJCTPWRJLI-VOJFVSQTSA-N | 267.35 | 1.047 | 0 | 10 | CDAE | null | CC[S@](=O)CCNC(=O)[C@H]1COc2ccccc21 | true | CCC(C)CCCC(C)C1CCC2CCCCC21 | c1ccc2c(c1)CCO2 | 267.35 | 71.2381 | 1.0474 | 3 | 1 |
CN(Cc1cnccn1)[C@@H]1C[C@@H](C(F)F)CC[C@@H]1O | 2,093,086,550 | ICSGOENVLACOEG-WCQGTBRESA-N | 271.311 | 1.703 | 0 | 10 | CDAE | null | CN(Cc1cnccn1)[C@@H]1C[C@@H](C(F)F)CC[C@@H]1O | true | CC(C)C1CCC(C)C(C(C)CC2CCCCC2)C1 | c1cnc(CNC2CCCCC2)cn1 | 271.311 | 66.6388 | 1.7031 | 4 | 1 |
COc1ccncc1C(=O)NCC(C)(C)CCN | 1,927,249,568 | XVCRHGCYRAMINR-UHFFFAOYSA-N | 251.33 | 1.195 | 0 | 10 | CDAE | null | COc1ccncc1C(=O)NCC(C)(C)CCN | true | CCCC(C)(C)CCC(C)C1CCCCC1CC | c1ccncc1 | 251.33 | 70.5746 | 1.195 | 4 | 2 |
C[C@H]1CN(C[C@H]2CCC(F)(F)[C@H]2O)C[C@@H](C)N1C | 2,033,698,370 | SGYPYTSCGZNONW-KXNHARMFSA-N | 262.344 | 1.417 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H]2CCC(F)(F)[C@H]2O)C[C@H](C)N1C | false | CC1CC(CC2CCC(C)(C)C2C)CC(C)C1C | C1CCC(CN2CCNCC2)C1 | 262.344 | 66.8048 | 1.417 | 3 | 1 |
CC(C)SCCNCC[C@H]1CCCS1(=O)=O | 714,329,578 | HKHMTVNHQMYCBL-LLVKDONJSA-N | 265.444 | 1.685 | 0 | 10 | CDAE | null | CC(C)SCCNCC[C@H]1CCCS1(=O)=O | true | CC(C)CCCCCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 265.444 | 71.8895 | 1.6849 | 4 | 1 |
COC(=O)[C@@H]1C[C@H]1C(=O)N[C@H]1CC(F)(F)C12CCC2 | 2,266,172,152 | NYUBPERPJCTHLU-HLTSFMKQSA-N | 273.279 | 1.49 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@H]1C(=O)N[C@H]1CC(F)(F)C12CCC2 | true | CCC(C)C1CC1C(C)CC1CC(C)(C)C12CCC2 | O=C(NC1CCC12CCC2)C1CC1 | 273.279 | 61.3917 | 1.4896 | 3 | 1 |
CNC(=O)C[C@H](C)NC(=O)N[C@H]1CCCC12CC2 | 633,290,159 | VCJLOMLRHOVMNO-UWVGGRQHSA-N | 253.346 | 1.143 | 0 | 10 | CDAE | null | CNC(=O)C[C@H](C)NC(=O)N[C@H]1CCCC12CC2 | true | CCC(C)CC(C)CC(C)CC1CCCC12CC2 | C1CCC2(C1)CC2 | 253.346 | 69.1191 | 1.1429 | 2 | 3 |
COCCCCN(C)C(=O)[C@]1(N)C[C@H]2CCC[C@H]21 | 2,259,963,687 | FEWVQXADIOJJFP-BZPMIXESSA-N | 254.374 | 1.389 | 0 | 10 | CDAE | null | COCCCCN(C)C(=O)[C@]1(N)C[C@H]2CCC[C@H]21 | true | CCCCCCC(C)C(C)C1(C)CC2CCCC21 | C1CC2CCC2C1 | 254.374 | 71.1134 | 1.3889 | 3 | 1 |
CC[C@@H](NC[C@@H]1OCCc2ccccc21)C(=O)NC | 700,543,769 | BTFSGHMMVQFDJL-KGLIPLIRSA-N | 262.353 | 1.415 | 0 | 10 | CDAE | null | CC[C@@H](NC[C@@H]1OCCc2ccccc21)C(=O)NC | true | CCC(C)C(CC)CCC1CCCC2CCCCC21 | c1ccc2c(c1)CCOC2 | 262.353 | 74.9874 | 1.4146 | 3 | 2 |
CCN(C[C@H](C)O)[C@@]1(C(=O)O)CCCOC1(C)C | 2,322,652,521 | LWISPAOHDNCQBT-GXFFZTMASA-N | 259.346 | 1.102 | 0 | 10 | CDAE | null | CCN(C[C@H](C)O)[C@@]1(C(=O)O)CCCOC1(C)C | true | CCC(CC(C)C)C1(C(C)C)CCCCC1(C)C | C1CCOCC1 | 259.346 | 68.5596 | 1.1015 | 4 | 2 |
Cc1ccc(S(=O)(=O)NC[C@H]2CNC[C@H]2C)c(C)c1 | 708,751,519 | GPECDXGGOFPTLD-CHWSQXEVSA-N | 282.409 | 1.437 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)NC[C@H]2CNC[C@H]2C)c(C)c1 | true | CC1CCC(C(C)(C)CCC2CCCC2C)C(C)C1 | O=S(=O)(NCC1CCNC1)c1ccccc1 | 282.409 | 76.6282 | 1.43724 | 3 | 2 |
C[C@](C(=O)O)(N1C[C@@H]2CCC[C@@]2(CO)C1)C(F)(F)F | 2,350,442,324 | OJFNTCUOMFQUMP-GDPRMGEGSA-N | 281.274 | 1.486 | 0 | 10 | CDAE | null | C[C@](C(=O)O)(N1C[C@@H]2CCC[C@@]2(CO)C1)C(F)(F)F | true | CCC12CCCC1CC(C(C)(C(C)C)C(C)(C)C)C2 | C1CC2CNCC2C1 | 281.274 | 60.5286 | 1.4864 | 3 | 2 |
CCN[C@H](c1cnccc1C)[C@@]1(O)CCOC[C@H]1F | 2,130,262,981 | FJLXTPGJFLTCHW-MGPQQGTHSA-N | 268.332 | 1.53 | 0 | 10 | CDAE | null | CCN[C@H](c1cnccc1C)[C@@]1(O)CCOC[C@H]1F | true | CCCC(C1CCCCC1C)C1(C)CCCCC1C | c1cncc(CC2CCOCC2)c1 | 268.332 | 70.6735 | 1.53012 | 4 | 2 |
CCn1c([C@@]2(OCCN)CC[C@@H](C)OC2)nc(C)c1C | 2,292,558,800 | BOHWBYANLFIEPD-IAQYHMDHSA-N | 281.4 | 1.889 | 0 | 10 | CDAE | null | CCn1c([C@@]2(OCCN)CC[C@@H](C)OC2)nc(C)c1C | true | CCCCC1(C2CC(C)C(C)C2CC)CCC(C)CC1 | c1c[nH]c(C2CCCOC2)n1 | 281.4 | 78.7074 | 1.88934 | 5 | 1 |
CCc1cnc([C@H](O)[C@H](N)c2csc(OC)n2)s1 | 2,030,941,871 | IDCUHIWQXKJRKL-RKDXNWHRSA-N | 285.394 | 1.904 | 0 | 10 | CDAE | null | CCc1cnc([C@H](O)[C@H](N)c2csc(OC)n2)s1 | true | CCC1CCC(C(C)C(C)C2CCC(CC)C2)C1 | c1csc(CCc2cscn2)n1 | 285.394 | 72.0462 | 1.904 | 7 | 2 |
CCNCc1c(N2[C@H]3CC[C@H]2CN(C)CC3)ncn1C | 2,175,342,762 | KDVAANBTSATKOT-STQMWFEESA-N | 277.416 | 1.203 | 0 | 10 | CDAE | null | CCNCc1c(N2[C@H]3CC[C@H]2CN(C)CC3)ncn1C | true | CCCCC1C(C)CCC1C1C2CCC(C)CC1CC2 | c1nc(N2C3CCNCC2CC3)c[nH]1 | 277.416 | 81.9917 | 1.2025 | 5 | 1 |
O=C(O)c1nnc(N2CCC[C@@]3(CO)CCC[C@H]23)s1 | 2,126,254,538 | OIOXINCGNVIBMB-QPUJVOFHSA-N | 283.353 | 1.368 | 0 | 10 | CDAE | null | O=C(O)c1nnc(N2CCC[C@@]3(CO)CCC[C@H]23)s1 | true | CCC12CCCC(C3CCC(C(C)C)C3)C1CCC2 | c1nnc(N2CCCC3CCCC32)s1 | 283.353 | 70.6061 | 1.3677 | 6 | 2 |
COCC[C@]1(C(=O)O)CCCN1[C@@H]1CC[C@H]1SC | 2,328,218,371 | XXVWPCGIAMPUTQ-WZRBSPASSA-N | 273.398 | 1.836 | 0 | 10 | CDAE | null | COCC[C@]1(C(=O)O)CCCN1[C@@H]1CC[C@H]1SC | true | CCCCC1(C(C)C)CCCC1C1CCC1CC | C1CC(N2CCCC2)C1 | 273.398 | 73.1248 | 1.8361 | 4 | 1 |
C[C@@H](N[C@H]1[C@H]2COCC[C@H]21)c1cccc(S(N)(=O)=O)c1 | 2,355,946,361 | CXFTULSYTAATJJ-WBMYTEFPSA-N | 296.392 | 1.02 | 0 | 10 | CDAE | null | C[C@@H](N[C@@H]1[C@@H]2CCOC[C@@H]21)c1cccc(S(N)(=O)=O)c1 | false | CC(CC1C2CCCCC21)C1CCCC(C(C)(C)C)C1 | c1ccc(CNC2C3CCOCC32)cc1 | 296.392 | 75.5699 | 1.0195 | 4 | 2 |
Cc1c(C(=O)N[C@H](C)[C@H](C)NCCC2CC2)cnn1C | 1,393,926,715 | PRESDGDCRVDUFG-WDEREUQCSA-N | 278.4 | 1.625 | 0 | 10 | CDAE | null | Cc1c(C(=O)N[C@H](C)[C@H](C)NCCC2CC2)cnn1C | true | CC(CCCC1CC1)C(C)CC(C)C1CCC(C)C1C | O=C(NCCNCCC1CC1)c1cn[nH]c1 | 278.4 | 79.6789 | 1.62502 | 4 | 2 |
CC1(C)NC(=O)CCN(C[C@H]2C[C@@]2(C)C(F)(F)F)C1=O | 2,161,756,607 | RWMUMUNKPHLNEF-PRHODGIISA-N | 292.301 | 1.702 | 0 | 10 | CDAE | null | CC1(C)NC(=O)CCN(C[C@H]2C[C@@]2(C)C(F)(F)F)C1=O | true | CC1CCC(CC2CC2(C)C(C)(C)C)C(C)C(C)(C)C1 | O=C1CCN(CC2CC2)C(=O)CN1 | 292.301 | 65.6877 | 1.702 | 2 | 1 |
CC(C)SC1CN(C(=O)c2cncc(N)c2)C1 | 1,948,320,571 | XQDUVUGFTVSKKR-UHFFFAOYSA-N | 251.355 | 1.63 | 0 | 10 | CDAE | null | CC(C)SC1CN(C(=O)c2cncc(N)c2)C1 | true | CC(C)CC1CC(C(C)C2CCCC(C)C2)C1 | O=C(c1cccnc1)N1CCC1 | 251.355 | 71.0679 | 1.6298 | 4 | 1 |
C[C@@H]1CCC[C@@]1(C(=O)O)N1CCC[C@](F)(CO)C1 | 2,322,164,095 | DDSSTLPUWNNMSF-RAIGVLPGSA-N | 259.321 | 1.426 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@]1(C(=O)O)N1CCC[C@](F)(CO)C1 | true | CCC1(C)CCCC(C2(C(C)C)CCCC2C)C1 | C1CCN(C2CCCC2)CC1 | 259.321 | 65.1136 | 1.4262 | 3 | 2 |
C[C@@H](NC(=O)NCc1cc(C(=O)O)n[nH]1)c1cscn1 | 2,158,222,125 | DWGKRJQEOWHCFL-ZCFIWIBFSA-N | 295.324 | 1.125 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)NCc1cc(C(=O)O)n[nH]1)c1cscn1 | true | CC(CCC1CCC(C(C)C)C1)CC(C)C1CCCC1 | O=C(NCc1cscn1)NCc1ccn[nH]1 | 295.324 | 71.4474 | 1.1248 | 5 | 4 |
C[C@@H]1CC[C@H](N)[C@@H](CCS(=O)(=O)N2CCCC2)C1 | 381,168,963 | KDOPIFUXUXEWBJ-AGIUHOORSA-N | 274.43 | 1.566 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](N)[C@@H](CCS(=O)(=O)N2CCCC2)C1 | true | CC1CCC(C)C(CCC(C)(C)C2CCCC2)C1 | O=S(=O)(CCC1CCCCC1)N1CCCC1 | 274.43 | 73.6912 | 1.5656 | 3 | 1 |
C[C@H]1C[C@@H]1C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C | 681,109,444 | NVSCQRWTNCIRRD-GUBZILKMSA-N | 270.398 | 1.459 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H]1C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C | true | CC1CC1C(C)C1CCCC1C(C)CC(C)(C)C | O=C(C1CC1)N1CCSC1 | 270.398 | 73.1257 | 1.4586 | 3 | 1 |
C[C@@H](CCN(C)C)N(C)[C@@]1(CN)[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,260,288,768 | RGEAANLHTXFXNH-XDSHMYFISA-N | 251.418 | 1.242 | 0 | 10 | CDAE | null | C[C@@H](CCN(C)C)N(C)[C@]1(CN)[C@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CCC1(C(C)C(C)CCC(C)C)C2CC3C(C2)C31 | C1C2CC3C1C3C2 | 251.418 | 75.3754 | 1.2417 | 3 | 1 |
CC(C)Nc1nc(N)c(C(=O)NC2(CO)CCC2)s1 | 163,745,396 | PLAYAOZRMPOTRX-UHFFFAOYSA-N | 284.385 | 1.19 | 0 | 10 | CDAE | null | CC(C)Nc1nc(N)c(C(=O)NC2(CO)CCC2)s1 | true | CCC1(CC(C)C2CC(CC(C)C)CC2C)CCC1 | O=C(NC1CCC1)c1cncs1 | 284.385 | 76.4191 | 1.1904 | 6 | 4 |
CCOC(=O)[C@H]1[C@H]2CN(CC[C@@H]3COC(C)(C)O3)CC[C@H]21 | 932,056,873 | LSPJHJWHKSCIGL-YIYPIFLZSA-N | 297.395 | 1.659 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1[C@@H]2CCN(CC[C@@H]3COC(C)(C)O3)C[C@@H]21 | false | CCCC(C)C1C2CCC(CCC3CCC(C)(C)C3)CC21 | C1OCC(CCN2CCC3CC3C2)O1 | 297.395 | 77.681 | 1.659 | 5 | 0 |
CN[C@H](c1ccc2cccc(C)c2n1)C1(O)COC1 | 2,264,959,293 | ZXSFEMQDSBGAQP-CQSZACIVSA-N | 258.321 | 1.565 | 0 | 10 | CDAE | null | CN[C@H](c1ccc2cccc(C)c2n1)C1(O)COC1 | true | CCC(C1CCC2CCCC(C)C2C1)C1(C)CCC1 | c1ccc2nc(CC3COC3)ccc2c1 | 258.321 | 74.0495 | 1.56502 | 4 | 2 |
C[C@@H](CN1CCS(=O)CC1)C(=O)c1ccccc1 | 53,935,964 | MYCBFMKIZYMLRP-LBPRGKRZSA-N | 265.378 | 1.57 | 0 | 10 | CDAE | null | C[C@@H](CN1CCS(=O)CC1)C(=O)c1ccccc1 | true | CC1CCC(CC(C)C(C)C2CCCCC2)CC1 | O=C(CCN1CCS(=O)CC1)c1ccccc1 | 265.378 | 74.2529 | 1.5697 | 3 | 0 |
CN(C)C1(C)CCN([C@@H]2C[C@]3(CCO3)CC[C@@H]2O)CC1 | 2,235,653,031 | HULRLCJQUHAHFL-IJEWVQPXSA-N | 282.428 | 1.475 | 0 | 10 | CDAE | null | CN(C)C1(C)CCN([C@@H]2C[C@]3(CCO3)CC[C@@H]2O)CC1 | true | CC1CCC2(CCC2)CC1C1CCC(C)(C(C)C)CC1 | C1CCN(C2CCCC3(CCO3)C2)CC1 | 282.428 | 79.8448 | 1.475 | 4 | 1 |
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