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]1CCO[C@H]1CC(=O)NC1C[C@@H]2CCC[C@H](C1)N2 | 2,101,082,700 | BPQXVUXBXWPXLY-YIPFDTCYSA-N | 266.385 | 1.591 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@H]1CC(=O)NC1C[C@H]2CCC[C@@H](C1)N2 | false | CC(CC1CC2CCCC(C2)C1)CC1CCCC1C | O=C(CC1CCCO1)NC1CC2CCCC(C1)N2 | 266.385 | 73.8654 | 1.5908 | 3 | 2 |
C[C@@H]1[C@@H](N(C)C(=O)c2cnc(NN)s2)CC1(C)C | 2,319,972,404 | FYQNCJXXZFIYCD-SFYZADRCSA-N | 268.386 | 1.935 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](N(C)C(=O)c2cnc(NN)s2)CC1(C)C | true | CCC1CCC(C(C)C(C)C2CC(C)(C)C2C)C1 | O=C(NC1CCC1)c1cncs1 | 268.386 | 73.3676 | 1.9353 | 5 | 2 |
COCc1ccc(CNC[C@H]2C[C@H](n3ccnn3)C2)o1 | 2,184,120,468 | FLRAJWQNILKUSS-HAQNSBGRSA-N | 276.34 | 1.758 | 0 | 10 | CDAE | null | COCc1ccc(CNC[C@H]2C[C@H](n3ccnn3)C2)o1 | true | CCCC1CCC(CCCC2CC(C3CCCC3)C2)C1 | c1coc(CNCC2CC(n3ccnn3)C2)c1 | 276.34 | 72.9107 | 1.7584 | 6 | 1 |
C[C@H](CCCCO)N[C@@](C)(C[C@@H]1CCCN1)C(=O)O | 2,351,508,826 | TWTNFEWGZIHLBR-DYEKYZERSA-N | 272.389 | 1.113 | 0 | 10 | CDAE | null | C[C@H](CCCCO)N[C@@](C)(C[C@@H]1CCCN1)C(=O)O | true | CCCCCC(C)CC(C)(CC1CCCC1)C(C)C | C1CCNC1 | 272.389 | 75.217 | 1.1125 | 4 | 4 |
COCC(CC[C@@H](Cc1ccccc1F)NN)COC | 2,187,524,889 | VPJSPTMIYVWGGZ-AWEZNQCLSA-N | 284.375 | 1.889 | 0 | 10 | CDAE | null | COCC(CC[C@@H](Cc1ccccc1F)NN)COC | true | CCCC(CCC)CCC(CC)CC1CCCCC1C | c1ccccc1 | 284.375 | 77.6911 | 1.8893 | 4 | 2 |
CCN(CC)S(=O)(=O)CCN(C)C1CC(C2CC2)C1 | 2,120,227,424 | WITHFSGFKXDDFE-UHFFFAOYSA-N | 288.457 | 1.778 | 0 | 10 | CDAE | null | CCN(CC)S(=O)(=O)CCN(C)C1CC(C2CC2)C1 | true | CCC(CC)C(C)(C)CCC(C)C1CC(C2CC2)C1 | C1CC(C2CC2)C1 | 288.457 | 78.5738 | 1.7784 | 3 | 0 |
CN(C[C@@H]1C[C@@H]2C[C@@H]2CO1)C[C@H]1[C@H]2C[C@@H](N)C[C@H]21 | 2,058,901,196 | BJDWYKHTYPHHAD-HXSPUGARSA-N | 250.386 | 1.327 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]2C[C@@H]2CO1)C[C@@H]1[C@@H]2C[C@H](N)C[C@@H]21 | false | CC(CC1CCC2CC2C1)CC1C2CC(C)CC12 | C1CC2C(C1)C2CNCC1CC2CC2CO1 | 250.386 | 71.1304 | 1.3265 | 3 | 1 |
COc1ccc(C)c([C@H](O)[C@@]2(N)CCCOC2)c1 | 2,050,382,994 | RJFBRYOQCTXYAC-UONOGXRCSA-N | 251.326 | 1.545 | 0 | 10 | CDAE | null | COc1ccc(C)c([C@H](O)[C@@]2(N)CCCOC2)c1 | true | CCC1CCC(C)C(C(C)C2(C)CCCCC2)C1 | c1ccc(CC2CCCOC2)cc1 | 251.326 | 69.6622 | 1.54492 | 4 | 2 |
CCC[C@@H](CN)c1cncn1Cc1cnn2c1CCC2 | 2,167,650,371 | GMZWHKOTSSKLOI-LBPRGKRZSA-N | 273.384 | 1.917 | 0 | 10 | CDAE | null | CCC[C@@H](CN)c1cncn1Cc1cnn2c1CCC2 | true | CCCC(CC)C1CCCC1CC1CCC2CCCC21 | c1cn(Cc2cnn3c2CCC3)cn1 | 273.384 | 78.5804 | 1.9165 | 5 | 1 |
CCS[C@H]1CCN(C(=O)c2cnsn2)C1=O | 1,856,534,304 | QPOJZSIMFKSVST-ZETCQYMHSA-N | 257.34 | 1.032 | 0 | 10 | CDAE | null | CCS[C@H]1CCN(C(=O)c2cnsn2)C1=O | true | CCCC1CCC(C(C)C2CCCC2)C1C | O=C1CCCN1C(=O)c1cnsn1 | 257.34 | 62.4895 | 1.0323 | 6 | 0 |
CC1(C)CO[C@H](COC[C@@H]2CC[C@@H](C(F)(F)F)O2)CN1 | 2,167,486,165 | LVLWDQHJQOADKX-DCAQKATOSA-N | 297.317 | 1.88 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](COC[C@@H]2CC[C@@H](C(F)(F)F)O2)CN1 | true | CC1(C)CCC(CCCC2CCC(C(C)(C)C)C2)CC1 | C1COC(COCC2CNCCO2)C1 | 297.317 | 66.5907 | 1.8799 | 4 | 1 |
C[C@]1(C(=O)O)CC[C@@H]1C(=O)N[C@@H]1CNC2(CCCC2)C1 | 2,207,211,383 | XHTNNWKEXOHLMJ-WDMOLILDSA-N | 280.368 | 1.278 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CC[C@@H]1C(=O)N[C@@H]1CNC2(CCCC2)C1 | true | CC(CC1CCC2(CCCC2)C1)C1CCC1(C)C(C)C | O=C(NC1CNC2(CCCC2)C1)C1CCC1 | 280.368 | 74.2162 | 1.2782 | 3 | 3 |
CCN[C@@H](c1ccc(C)cc1OC)[C@@H]1CNCCOC1 | 2,198,737,237 | NATQJBZXVUTJBJ-CZUORRHYSA-N | 278.396 | 1.89 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccc(C)cc1OC)[C@@H]1CNCCOC1 | true | CCCC(C1CCCCCC1)C1CCC(C)CC1CC | c1ccc(CC2CNCCOC2)cc1 | 278.396 | 81.3274 | 1.89022 | 4 | 2 |
C[C@@H]1CO[C@@H](CNc2ccc(N)cc2C(=O)O)C1 | 2,047,500,548 | ZQWNXHZFHHPLHS-WCBMZHEXSA-N | 250.298 | 1.804 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@@H](CNc2ccc(N)cc2C(=O)O)C1 | true | CC1CCC(CCC2CCC(C)CC2C(C)C)C1 | c1ccc(NCC2CCCO2)cc1 | 250.298 | 69.8244 | 1.8039 | 4 | 3 |
CO[C@@H]1CCC[C@H](N(C)[C@H]2CCCC(=O)N(C)C2)C1 | 2,131,934,658 | JZLFKTWCIZORDO-MELADBBJSA-N | 268.401 | 1.887 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@H](N(C)[C@H]2CCCC(=O)N(C)C2)C1 | true | CCC1CCCC(C(C)C2CCCC(C)C(C)C2)C1 | O=C1CCCC(NC2CCCCC2)CN1 | 268.401 | 76.092 | 1.8867 | 3 | 0 |
CCN[C@H](Cc1nccs1)[C@@]1(O)CCOC[C@H]1F | 2,066,719,557 | KQQDEMSRUZWTSF-CKYFFXLPSA-N | 274.361 | 1.153 | 0 | 10 | CDAE | null | CCN[C@H](Cc1nccs1)[C@@]1(O)CCOC[C@H]1F | true | CCCC(CC1CCCC1)C1(C)CCCCC1C | c1csc(CCC2CCOCC2)n1 | 274.361 | 68.5645 | 1.1532 | 5 | 2 |
NCC1([C@]2(O)CC[C@H]3CCCN[C@H]3C2)CCOCC1 | 2,110,644,270 | GRAQPUXWOBCKPE-IPYPFGDCSA-N | 268.401 | 1.025 | 0 | 10 | CDAE | null | NCC1([C@]2(O)CC[C@H]3CCCN[C@H]3C2)CCOCC1 | true | CCC1(C2(C)CCC3CCCCC3C2)CCCCC1 | C1CNC2CC(C3CCOCC3)CCC2C1 | 268.401 | 74.8559 | 1.0251 | 4 | 3 |
C[C@H](CN)c1cn(-c2ccc3ncsc3c2)nn1 | 2,072,935,077 | PALNOUDAKRPCAQ-MRVPVSSYSA-N | 259.338 | 1.939 | 0 | 10 | CDAE | null | C[C@H](CN)c1cn(-c2ccc3ncsc3c2)nn1 | true | CCC(C)C1CCC(C2CCC3CCCC3C2)C1 | c1cn(-c2ccc3ncsc3c2)nn1 | 259.338 | 72.0064 | 1.9392 | 6 | 1 |
COC[C@@]1(C(=O)N[C@@H](C)c2cccc(OC)c2)CCOC1 | 449,434,346 | QPQAZVZMJIGOHM-LRDDRELGSA-N | 293.363 | 1.926 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)N[C@@H](C)c2cccc(OC)c2)CCOC1 | true | CCCC1(C(C)CC(C)C2CCCC(CC)C2)CCCC1 | O=C(NCc1ccccc1)C1CCOC1 | 293.363 | 79.2967 | 1.9255 | 4 | 1 |
Cc1ccc([C@@H]2N[C@H](C)C(=O)N2[C@H]2CN3CC[C@H]2C3)s1 | 2,158,745,993 | IEUFPBHKLRWCNM-OWTLIXCDSA-N | 291.42 | 1.58 | 0 | 10 | CDAE | null | Cc1ccc([C@@H]2N[C@H](C)C(=O)N2[C@H]2CN3CC[C@H]2C3)s1 | true | CC1CCC(C2CC(C)C(C)C2C2CC3CCC2C3)C1 | O=C1CNC(c2cccs2)N1C1CN2CCC1C2 | 291.42 | 79.5757 | 1.57952 | 4 | 1 |
CC(C)c1ncc(CNC(=O)[C@@H]2NC[C@H]3CC[C@@H]32)s1 | 2,114,329,254 | DAQJIKKWFNSOLP-ADEWGFFLSA-N | 279.409 | 1.881 | 0 | 10 | CDAE | null | CC(C)c1ncc(CNC(=O)[C@@H]2NC[C@H]3CC[C@@H]32)s1 | true | CC(C)C1CCC(CCC(C)C2CCC3CCC32)C1 | O=C(NCc1cncs1)C1NCC2CCC21 | 279.409 | 76.0544 | 1.8807 | 4 | 2 |
O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@@H]2NCC[C@@H]21 | 2,334,578,771 | XWRIZYMOQMZCAD-VWYCJHECSA-N | 260.293 | 1.352 | 0 | 10 | CDAE | null | O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@@H]2NCC[C@@H]21 | true | CC(CC1CCC2CCCC2C1)C1CC2CCCC21 | O=C(Nc1ccc2c(c1)OCO2)C1CC2NCCC21 | 260.293 | 69.1994 | 1.3518 | 4 | 2 |
CC[C@@H]1CNCCN1C[C@@H]1OC[C@@H]2CCCC[C@@H]21 | 2,218,223,706 | WDQQKAGMONPPSQ-XGUBFFRZSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | CC[C@@H]1CNCCN1C[C@@H]1OC[C@@H]2CCCC[C@@H]21 | true | CCC1CCCCC1CC1CCC2CCCCC21 | C1CCC2C(C1)COC2CN1CCNCC1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
CN(OCc1ccccc1)C(=O)C(=O)N[C@@H]1C[C@H]1C1CC1 | 1,347,567,393 | KWOHPQYYMDAHIA-UONOGXRCSA-N | 288.347 | 1.491 | 0 | 10 | CDAE | null | CN(OCc1ccccc1)C(=O)C(=O)N[C@@H]1C[C@H]1C1CC1 | true | CC(CCC1CCCCC1)C(C)C(C)CC1CC1C1CC1 | O=C(NOCc1ccccc1)C(=O)NC1CC1C1CC1 | 288.347 | 76.7627 | 1.4913 | 3 | 1 |
CS(=O)(=O)C1(CNCCc2ccsc2)CCC1 | 2,001,827,289 | WDTJFQSNOKGUDH-UHFFFAOYSA-N | 273.423 | 1.848 | 0 | 10 | CDAE | null | CS(=O)(=O)C1(CNCCc2ccsc2)CCC1 | true | CC(C)(C)C1(CCCCC2CCCC2)CCC1 | c1cc(CCNCC2CCC2)cs1 | 273.423 | 72.3185 | 1.8475 | 4 | 1 |
Cn1c(N)c(N[C@@H]2CCCC(C)(C)C2)c(=O)[nH]c1=O | 150,192,858 | HGWXQKWEAZNBIM-MRVPVSSYSA-N | 266.345 | 1.037 | 0 | 10 | CDAE | null | Cn1c(N)c(N[C@@H]2CCCC(C)(C)C2)c(=O)[nH]c1=O | true | CC1CC(C)C(CC2CCCC(C)(C)C2)C(C)C1C | O=c1[nH]cc(NC2CCCCC2)c(=O)[nH]1 | 266.345 | 76.3758 | 1.0365 | 5 | 3 |
CC/C=C(/C)C(=O)N1CC[C@H]1CNC(=O)c1conc1C | 1,759,864,906 | UYUAQTQKSDGMRN-JSJZCHLLSA-N | 291.351 | 1.67 | 0 | 10 | CDAE | null | CC/C=C(/C)C(=O)N1CC[C@H]1CNC(=O)c1conc1C | true | CCCC(C)C(C)C1CCC1CCC(C)C1CCCC1C | O=C(NCC1CCN1)c1cnoc1 | 291.351 | 77.7392 | 1.67002 | 4 | 1 |
Cc1ccc(N)c(C(=O)N2C[C@@H](C(=O)O)CC[C@H]2C)c1 | 397,064,352 | HAACUFKIPMCIOI-MNOVXSKESA-N | 276.336 | 1.903 | 0 | 10 | CDAE | null | Cc1ccc(N)c(C(=O)N2C[C@@H](C(=O)O)CC[C@H]2C)c1 | true | CC1CCC(C)C(C(C)C2CC(C(C)C)CCC2C)C1 | O=C(c1ccccc1)N1CCCCC1 | 276.336 | 76.4497 | 1.90252 | 3 | 2 |
COCc1cc([C@@H](N)c2ncncc2F)cs1 | 2,251,295,200 | IVWRVCHXXOEEGG-SNVBAGLBSA-N | 253.302 | 1.872 | 0 | 10 | CDAE | null | COCc1cc([C@@H](N)c2ncncc2F)cs1 | true | CCCC1CCC(C(C)C2CCCCC2C)C1 | c1cc(Cc2ccsc2)ncn1 | 253.302 | 63.0524 | 1.8717 | 5 | 1 |
C[C@H](c1ccccc1)[C@](C)(O)C(=O)N(C)[C@H]1CCOC1 | 267,066,746 | YGJKJYCXFSKTBW-INWMFGNUSA-N | 277.364 | 1.788 | 0 | 10 | CDAE | null | C[C@H](c1ccccc1)[C@](C)(O)C(=O)N(C)[C@H]1CCOC1 | true | CC(C1CCCC1)C(C)C(C)(C)C(C)C1CCCCC1 | O=C(CCc1ccccc1)NC1CCOC1 | 277.364 | 77.4748 | 1.7884 | 3 | 1 |
CC(C)[C@@H]1C[C@@]1(N)[C@@H](O)c1c2c(nn1C)CCCC2 | 1,896,053,144 | NEMZGGKBDOXOKK-CQDKDKBSSA-N | 263.385 | 1.706 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@@]1(N)[C@@H](O)c1c2c(nn1C)CCCC2 | true | CC(C)C1CC1(C)C(C)C1C(C)CC2CCCCC21 | C1CCc2c(n[nH]c2CC2CC2)C1 | 263.385 | 74.6732 | 1.7057 | 4 | 2 |
CC12CC(NC(=O)c3n[nH]cc3Br)(CO1)C2 | 1,988,875,831 | ZAZMNGLCOQPRFO-UHFFFAOYSA-N | 286.129 | 1.224 | 0 | 10 | CDAE | null | CC12CC(NC(=O)c3n[nH]cc3Br)(CO1)C2 | true | CC1CCCC1C(C)CC12CCC(C)(C1)C2 | O=C(NC12COC(C1)C2)c1cc[nH]n1 | 286.129 | 60.0759 | 1.2235 | 3 | 2 |
CN[C@@H](c1ncn(C)n1)C1CC2(C1)CC(F)(F)C2 | 2,040,955,844 | PGOFJTPLWIIIFK-SECBINFHSA-N | 256.3 | 1.901 | 0 | 10 | CDAE | null | CN[C@@H](c1ncn(C)n1)C1CC2(C1)CC(F)(F)C2 | true | CCC(C1CCC(C)C1)C1CC2(C1)CC(C)(C)C2 | c1nc(CC2CC3(CCC3)C2)n[nH]1 | 256.3 | 62.1417 | 1.9011 | 4 | 1 |
CCOc1nc(C(=O)N2CC[C@@H]3[C@@H](C(=O)O)C[C@H]32)co1 | 2,286,381,962 | GTIOQUSHWYOLOW-KHQFGBGNSA-N | 280.28 | 1.009 | 0 | 10 | CDAE | null | CCOc1nc(C(=O)N2CC[C@@H]3[C@@H](C(=O)O)C[C@H]32)co1 | true | CCCC1CCC(C(C)C2CCC3C(C(C)C)CC23)C1 | O=C(c1cocn1)N1CCC2CCC21 | 280.28 | 66.3463 | 1.0085 | 5 | 1 |
C[C@@H]1CCN[C@H](C)[C@H]1C(=O)N(C)CC1(O)CCCC1 | 2,129,875,575 | TUCWBKDGYIVRFA-UPJWGTAASA-N | 268.401 | 1.384 | 0 | 10 | CDAE | null | C[C@@H]1CCN[C@H](C)[C@H]1C(=O)N(C)CC1(O)CCCC1 | true | CC(CC1(C)CCCC1)C(C)C1C(C)CCCC1C | O=C(NCC1CCCC1)C1CCCNC1 | 268.401 | 75.7905 | 1.384 | 3 | 2 |
C[C@@H](c1cccc(F)c1)N1CCN(CCCO)CC1 | 89,988,363 | UCBRVEIWLVJZMA-ZDUSSCGKSA-N | 266.36 | 1.887 | 0 | 10 | CDAE | null | C[C@@H](c1cccc(F)c1)N1CCN(CCCO)CC1 | true | CCCCC1CCC(C(C)C2CCCC(C)C2)CC1 | c1ccc(CN2CCNCC2)cc1 | 266.36 | 74.5308 | 1.8867 | 3 | 1 |
N[C@@H]1C[C@@]2(CNCC3(C4CCC4)CC3)CO[C@@H]1C2 | 2,312,805,113 | JMYPUWQGIMJBDY-MGPQQGTHSA-N | 250.386 | 1.663 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@]2(CNCC3(C4CCC4)CC3)CO[C@@H]1C2 | true | CC1CC2(CCCC3(C4CCC4)CC3)CCC1C2 | C1CC(C2(CNCC34CCC(C3)OC4)CC2)C1 | 250.386 | 71.2601 | 1.6626 | 3 | 2 |
CCOC(=O)c1cnc(N2C[C@@H]3C[C@@H](C)[C@H]3C2)o1 | 2,085,612,461 | ILKWJXNXZNZXCG-KXUCPTDWSA-N | 250.298 | 1.944 | 0 | 10 | CDAE | null | CCOC(=O)c1cnc(N2C[C@@H]3C[C@@H](C)[C@H]3C2)o1 | true | CCCC(C)C1CCC(C2CC3CC(C)C3C2)C1 | c1coc(N2CC3CCC3C2)n1 | 250.298 | 65.4335 | 1.9435 | 5 | 0 |
COc1cc(N)ccc1N(C)[C@H](CN)C(F)(F)F | 2,072,931,848 | AZKQRGLOJUNURU-SNVBAGLBSA-N | 263.263 | 1.603 | 0 | 10 | CDAE | null | COc1cc(N)ccc1N(C)[C@H](CN)C(F)(F)F | true | CCC1CC(C)CCC1C(C)C(CC)C(C)(C)C | c1ccccc1 | 263.263 | 64.7068 | 1.6032 | 4 | 2 |
C[C@]1(CNC(=O)[C@@H]2[C@H]3COC[C@H]32)CCCN(CC2CC2)C1 | 1,368,217,498 | GPSNHDREZINNKX-WBTNSWJXSA-N | 292.423 | 1.507 | 0 | 10 | CDAE | null | C[C@]1(CNC(=O)[C@H]2[C@@H]3COC[C@@H]32)CCCN(CC2CC2)C1 | false | CC(CCC1(C)CCCC(CC2CC2)C1)C1C2CCCC21 | O=C(NCC1CCCN(CC2CC2)C1)C1C2COCC21 | 292.423 | 80.8037 | 1.5071 | 3 | 1 |
CN=c1[nH]c(C(=O)N[C@H]([C@H](C)OC)C(F)(F)F)cs1 | 2,336,529,889 | QBUZRWRQAFQCPI-CAHLUQPWSA-N | 297.302 | 1.302 | 0 | 10 | CDAE | null | CN=c1[nH]c(C(=O)N[C@H]([C@H](C)OC)C(F)(F)F)cs1 | true | CCC1CCC(C(C)CC(C(C)CC)C(C)(C)C)C1 | N=c1[nH]ccs1 | 297.302 | 63.9369 | 1.3023 | 4 | 2 |
NC12COC(C(=O)N[C@H]3CCC34CCCC4)(C1)C2 | 1,972,171,693 | JNURFNZCJPNKNX-FNBIGBAISA-N | 250.342 | 1.086 | 0 | 10 | CDAE | null | NC12COC(C(=O)N[C@H]3CCC34CCCC4)(C1)C2 | true | CC(CC1CCC12CCCC2)C12CCC(C)(C1)C2 | O=C(NC1CCC12CCCC2)C12CC(CO1)C2 | 250.342 | 66.9011 | 1.0857 | 3 | 2 |
CCC[C@H]1C[C@H]1NC(=O)N1C[C@H]2CC[C@@H](C1)C2C(=O)O | 708,464,158 | VHHTVTQVKDXTRV-DMRUHBNHSA-N | 280.368 | 1.927 | 0 | 10 | CDAE | null | CCC[C@H]1C[C@H]1NC(=O)N1C[C@H]2CC[C@@H](C1)C2C(=O)O | true | CCCC1CC1CC(C)C1CC2CCC(C1)C2C(C)C | O=C(NC1CC1)N1CC2CCC(C2)C1 | 280.368 | 74.2475 | 1.9272 | 2 | 2 |
CCC(=O)C1(C(=O)NCCc2nc(C(C)C)nn2C)CC1 | 1,349,340,137 | YINLTUDVPUPING-UHFFFAOYSA-N | 292.383 | 1.357 | 0 | 10 | CDAE | null | CCC(=O)C1(C(=O)NCCc2nc(C(C)C)nn2C)CC1 | true | CCC(C)C1(C(C)CCCC2CC(C(C)C)CC2C)CC1 | O=C(NCCc1ncn[nH]1)C1CC1 | 292.383 | 78.7707 | 1.3565 | 5 | 1 |
CN(C)C[C@@H]1CCCCN1[C@@H]1CCCCC12CNC2 | 2,228,951,050 | HXHCNVXLOLKIHS-LSDHHAIUSA-N | 265.445 | 1.935 | 0 | 10 | CDAE | null | CN(C)C[C@@H]1CCCCN1[C@@H]1CCCCC12CNC2 | true | CC(C)CC1CCCCC1C1CCCCC12CCC2 | C1CCN(C2CCCCC23CNC3)CC1 | 265.445 | 80.4577 | 1.9347 | 3 | 1 |
C[C@H](N)C1CN(C(=O)COC2(C)CCCCC2)C1 | 2,029,305,743 | DXHKUOMRVYPDIB-NSHDSACASA-N | 254.374 | 1.531 | 0 | 10 | CDAE | null | C[C@H](N)C1CN(C(=O)COC2(C)CCCCC2)C1 | true | CC(C)C1CC(C(C)CCC2(C)CCCCC2)C1 | O=C(COC1CCCCC1)N1CCC1 | 254.374 | 71.1614 | 1.5314 | 3 | 1 |
NCc1cnccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O | 2,186,619,948 | IPZZYAXZJMKHQH-RBJBARPLSA-N | 271.32 | 1.076 | 0 | 10 | CDAE | null | NCc1cnccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O | true | CCC1CCCCC1C1C(C)C2C3CCC(C3)C2C1C | O=C1C2C3CCC(C3)C2C(=O)N1c1ccncc1 | 271.32 | 72.4324 | 1.0758 | 4 | 1 |
COCCNC[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H]2C)C1 | 2,220,513,061 | HXMZGIJMYKYKPX-RWMBFGLXSA-N | 254.374 | 1.117 | 0 | 10 | CDAE | null | COCCNC[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H]2C)C1 | true | CCCCCCC1CCC(C(C)C2CCC2C)C1 | O=C(C1CCC1)N1CCCC1 | 254.374 | 71.3207 | 1.117 | 3 | 1 |
C[C@@H]1CO[C@@H](C(=O)NC[C@@H]2CCC3(CCOCC3)CO2)C1 | 893,384,059 | NUJRLTMOTUOUPZ-MELADBBJSA-N | 297.395 | 1.503 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@@H](C(=O)NC[C@@H]2CCC3(CCOCC3)CO2)C1 | true | CC1CCC(C(C)CCC2CCC3(CCCCC3)CC2)C1 | O=C(NCC1CCC2(CCOCC2)CO1)C1CCCO1 | 297.395 | 77.9907 | 1.5034 | 4 | 1 |
O=C(CC1CCNCC1)N[C@H]1C[C@@H](C(=O)O)C12CCC2 | 2,191,981,969 | ILONDOOODMYHGG-RYUDHWBXSA-N | 280.368 | 1.136 | 0 | 10 | CDAE | null | O=C(CC1CCNCC1)N[C@H]1C[C@@H](C(=O)O)C12CCC2 | true | CC(CC1CCCCC1)CC1CC(C(C)C)C12CCC2 | O=C(CC1CCNCC1)NC1CCC12CCC2 | 280.368 | 74.1682 | 1.1357 | 3 | 3 |
CO[C@@H]1C[C@@H]2C[C@H](N(C)C(=O)CCC[C@@H](C)N)C[C@@H]21 | 2,133,885,117 | ZYYARMMIOSNNHR-IKOXMDCHSA-N | 268.401 | 1.776 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H](N(C)C(=O)CCC[C@@H](C)N)C[C@@H]21 | true | CCC1CC2CC(C(C)C(C)CCCC(C)C)CC12 | C1CC2CCC2C1 | 268.401 | 75.6864 | 1.7758 | 3 | 1 |
CCCn1ncnc1CNC[C@H](OC)[C@@H]1CCCOC1 | 1,971,625,344 | NXGNXPFQNHKCBN-OLZOCXBDSA-N | 282.388 | 1.219 | 0 | 10 | CDAE | null | CCCn1ncnc1CNC[C@H](OC)[C@@H]1CCCOC1 | true | CCCC1CCCC1CCCC(CC)C1CCCCC1 | c1n[nH]c(CNCCC2CCCOC2)n1 | 282.388 | 76.3597 | 1.2193 | 6 | 1 |
Cc1nc([C@](C)(NCC[C@H](O)C(C)C)C2CC2)no1 | 1,618,165,814 | PTSOUMMALNFCTR-GXTWGEPZSA-N | 267.373 | 2 | 0 | 10 | CDAE | null | Cc1nc([C@](C)(NCC[C@H](O)C(C)C)C2CC2)no1 | true | CC1CCC(C(C)(CCCC(C)C(C)C)C2CC2)C1 | c1nc(CC2CC2)no1 | 267.373 | 72.5755 | 1.99982 | 5 | 2 |
CN[C@H](c1ncnn1C)[C@@H](O)c1cc(F)ccc1Cl | 2,268,106,457 | WQTRBJQYBFCHBK-QWRGUYRKSA-N | 284.722 | 1.602 | 0 | 10 | CDAE | null | CN[C@H](c1ncnn1C)[C@@H](O)c1cc(F)ccc1Cl | true | CCC(C(C)C1CC(C)CCC1C)C1CCCC1C | c1ccc(CCc2ncn[nH]2)cc1 | 284.722 | 69.1735 | 1.6017 | 5 | 2 |
NN[C@H](C[C@@H]1CC[C@@H](F)C1)c1ccn2nncc2c1 | 2,129,582,914 | KUPRNDRWYWQGME-IRUJWGPZSA-N | 263.32 | 1.762 | 0 | 10 | CDAE | null | NN[C@H](C[C@@H]1CC[C@@H](F)C1)c1ccn2nncc2c1 | true | CCC(CC1CCC(C)C1)C1CCC2CCCC2C1 | c1cn2nncc2cc1CCC1CCCC1 | 263.32 | 69.9051 | 1.762 | 5 | 2 |
CN(C)c1nccc(N2CCc3ccc(CN)cc32)n1 | 2,189,910,738 | RENUVRKMHLMREX-UHFFFAOYSA-N | 269.352 | 1.696 | 0 | 10 | CDAE | null | CN(C)c1nccc(N2CCc3ccc(CN)cc32)n1 | true | CCC1CCC2CCC(C3CCCC(C(C)C)C3)C2C1 | c1ccc2c(c1)CCN2c1ccncn1 | 269.352 | 81.4024 | 1.6955 | 5 | 1 |
CO[C@@H]1CC[C@@H]1C[C@H](O)[C@H]1CN2CCC[C@H]2CO1 | 2,220,571,699 | JXIOFMRKQDCZMI-MBJXGIAVSA-N | 255.358 | 1.026 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]1C[C@H](O)[C@H]1CN2CCC[C@H]2CO1 | true | CCC1CCC1CC(C)C1CCC2CCCC2C1 | C1CC(CCC2CN3CCCC3CO2)C1 | 255.358 | 68.4798 | 1.0256 | 4 | 1 |
CCOC(=O)c1cccc(OC[C@@H]2[C@H]3CN[C@H]2C3)n1 | 2,138,374,616 | VXYJDNXSTOIEAK-FOGDFJRCSA-N | 262.309 | 1.245 | 0 | 10 | CDAE | null | CCOC(=O)c1cccc(OC[C@@H]2[C@H]3CN[C@H]2C3)n1 | true | CCCC(C)C1CCCC(CCC2C3CCC2C3)C1 | c1ccc(OCC2C3CNC2C3)nc1 | 262.309 | 69.0762 | 1.245 | 5 | 1 |
CNC[C@@H](O)CCCN1CC[C@@](C)(C(F)(F)F)C1 | 709,576,960 | WGBCFVCFOUSLCU-WDEREUQCSA-N | 268.323 | 1.621 | 0 | 10 | CDAE | null | CNC[C@@H](O)CCCN1CC[C@@](C)(C(F)(F)F)C1 | true | CCCC(C)CCCC1CCC(C)(C(C)(C)C)C1 | C1CCNC1 | 268.323 | 64.3865 | 1.6212 | 3 | 2 |
O=C1NCC[C@@H]1NC(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F | 616,962,738 | PRVFKTCFMXVMAO-QRTLGDNMSA-N | 280.274 | 1.073 | 0 | 10 | CDAE | null | O=C1NCC[C@@H]1NC(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F | true | CC1CCC(C)C(C2CC2C(C)CC2CCCC2C)C1 | O=C1NCCC1NC(=O)C1CC1c1ccccc1 | 280.274 | 66.7634 | 1.073 | 2 | 2 |
COC(=O)c1ccc(NC[C@@H](C)CCC(=O)O)nn1 | 124,009,602 | YUKUGHUJCCFXGK-QMMMGPOBSA-N | 267.285 | 1.176 | 0 | 10 | CDAE | null | COC(=O)c1ccc(NC[C@@H](C)CCC(=O)O)nn1 | true | CCC(C)C1CCC(CCC(C)CCC(C)C)CC1 | c1ccnnc1 | 267.285 | 67.895 | 1.176 | 6 | 2 |
Cc1nc(CN2CCCC2)nc(O)c1CCCO | 2,067,201,185 | SIJOCBNAUXEWNZ-UHFFFAOYSA-N | 251.33 | 1.011 | 0 | 10 | CDAE | null | Cc1nc(CN2CCCC2)nc(O)c1CCCO | true | CCCCC1C(C)CC(CC2CCCC2)CC1C | c1cnc(CN2CCCC2)nc1 | 251.33 | 68.3516 | 1.01132 | 5 | 2 |
CCC[C@@]1(NC(=O)c2cc(C)nc(O)c2)CCCNC1 | 2,236,093,905 | HGWWYLMBASHKAZ-OAHLLOKOSA-N | 277.368 | 1.748 | 0 | 10 | CDAE | null | CCC[C@@]1(NC(=O)c2cc(C)nc(O)c2)CCCNC1 | true | CCCC1(CC(C)C2CC(C)CC(C)C2)CCCCC1 | O=C(NC1CCCNC1)c1ccncc1 | 277.368 | 77.8477 | 1.74772 | 4 | 3 |
CC(C)(C)[C@@H]1C[C@H]1CNC(=O)[C@@H]1COCC[C@@H]1N | 2,309,837,021 | KTSVFWPPERPIFZ-QCNOEVLYSA-N | 254.374 | 1.149 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@H]1CNC(=O)[C@@H]1COCC[C@@H]1N | true | CC1CCCCC1C(C)CCC1CC1C(C)(C)C | O=C(NCC1CC1)C1CCCOC1 | 254.374 | 70.9631 | 1.1486 | 3 | 2 |
CO[C@H]1CCN(C2CC3(CCOCC3)C2)[C@H](C(=O)O)C1 | 2,201,085,898 | NMQNCUNCTRFYJB-STQMWFEESA-N | 283.368 | 1.51 | 0 | 10 | CDAE | null | CO[C@H]1CCN(C2CC3(CCOCC3)C2)[C@H](C(=O)O)C1 | true | CCC1CCC(C2CC3(CCCCC3)C2)C(C(C)C)C1 | C1CCN(C2CC3(CCOCC3)C2)CC1 | 283.368 | 73.6688 | 1.5096 | 4 | 1 |
Cc1cc(C(=O)[C@]2(O)C[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)ncn1 | 2,333,308,226 | VNQKSHJQCXRMJT-VUJGLXIWSA-N | 258.321 | 1.765 | 0 | 10 | CDAE | null | Cc1cc(C(=O)[C@]2(O)C[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)ncn1 | true | CC1CCCC(C(C)C2(C)CC3C4CCC(C4)C32)C1 | O=C(c1ccncn1)C1CC2C3CCC(C3)C12 | 258.321 | 68.4773 | 1.76482 | 4 | 1 |
Cc1nnc(C[C@H](Cc2cccc(F)c2F)NN)s1 | 698,853,074 | GSUAFKHTIJGBHR-VIFPVBQESA-N | 284.335 | 1.742 | 0 | 10 | CDAE | null | Cc1nnc(C[C@H](Cc2cccc(F)c2F)NN)s1 | true | CCC(CC1CCC(C)C1)CC1CCCC(C)C1C | c1ccc(CCCc2nncs2)cc1 | 284.335 | 69.5231 | 1.74182 | 5 | 2 |
Cc1cc([C@H](CN)N2CC[C@@H](N(C)C)[C@H]2C)nc(C)n1 | 2,177,372,148 | FROZKFDLAOLYOZ-DFBGVHRSSA-N | 277.416 | 1.118 | 0 | 10 | CDAE | null | Cc1cc([C@H](CN)N2CC[C@@H](N(C)C)[C@H]2C)nc(C)n1 | true | CCC(C1CC(C)CC(C)C1)C1CCC(C(C)C)C1C | c1cc(CN2CCCC2)ncn1 | 277.416 | 81.5614 | 1.11764 | 5 | 1 |
C[C@@H]1O[C@H](C)C[C@H]1NC(=O)[C@@H]1C[C@H]1c1cccnc1 | 634,028,488 | BMTUMIUOKVDSFT-JPKGWIMLSA-N | 260.337 | 1.867 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](NC(=O)[C@@H]2C[C@H]2c2cccnc2)[C@H](C)O1 | false | CC1CC(C)C(CC(C)C2CC2C2CCCCC2)C1 | O=C(NC1CCOC1)C1CC1c1cccnc1 | 260.337 | 71.6417 | 1.8672 | 3 | 1 |
CN(C(=O)c1cc(=O)cc[nH]1)[C@@H]1CCOC2(CCC2)C1 | 2,285,136,338 | VBXNAJCVYUSZBI-LLVKDONJSA-N | 276.336 | 1.549 | 0 | 10 | CDAE | null | CN(C(=O)c1cc(=O)cc[nH]1)[C@@H]1CCOC2(CCC2)C1 | true | CC1CCCC(C(C)C(C)C2CCCC3(CCC3)C2)C1 | O=C(NC1CCOC2(CCC2)C1)c1cc(=O)cc[nH]1 | 276.336 | 74.7122 | 1.5486 | 3 | 1 |
C[C@H](CC[S@](C)=O)NCc1cnsc1C(=O)O | 2,005,394,646 | HHEHGANWGZJEBS-GJEGPGMTSA-N | 276.383 | 1.088 | 0 | 10 | CDAE | null | C[C@H](CC[S@](C)=O)NCc1cnsc1C(=O)O | true | CC(C)CCC(C)CCC1CCCC1C(C)C | c1cnsc1 | 276.383 | 68.9254 | 1.088 | 5 | 2 |
CN(CCCn1cccc1)c1nc(NN)c(F)cc1F | 2,171,817,854 | PMUXSKWTWBKNGL-UHFFFAOYSA-N | 281.31 | 1.973 | 0 | 10 | CDAE | null | CN(CCCn1cccc1)c1nc(NN)c(F)cc1F | true | CCC1CC(C(C)CCCC2CCCC2)C(C)CC1C | c1ccc(NCCCn2cccc2)nc1 | 281.31 | 74.2821 | 1.9734 | 5 | 2 |
CC(C)(C)[C@@H]1[C@H](O)CCN1c1cccnc1C(=N)N | 2,128,671,304 | SXIHMXPOVJZBPB-PWSUYJOCSA-N | 262.357 | 1.351 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1[C@H](O)CCN1c1cccnc1C(=N)N | true | CC(C)C1CCCCC1C1CCC(C)C1C(C)(C)C | c1cncc(N2CCCC2)c1 | 262.357 | 76.4659 | 1.35137 | 4 | 3 |
COc1cccc(NC(=O)CCN2CC[C@H](N)[C@@H]2C)c1 | 420,355,597 | PYNJOJMDLVHQFQ-FZMZJTMJSA-N | 277.368 | 1.445 | 0 | 10 | CDAE | null | COc1cccc(NC(=O)CCN2CC[C@H](N)[C@@H]2C)c1 | true | CCC1CCCC(CC(C)CCC2CCC(C)C2C)C1 | O=C(CCN1CCCC1)Nc1ccccc1 | 277.368 | 79.8681 | 1.4453 | 4 | 2 |
CCOC[C@H](N)C(=O)NC1CC(C)(C)C(C)(C)C1 | 2,042,331,214 | AJRMHROSCJFSTC-NSHDSACASA-N | 256.39 | 1.681 | 0 | 10 | CDAE | null | CCOC[C@H](N)C(=O)NC1CC(C)(C)C(C)(C)C1 | true | CCCCC(C)C(C)CC1CC(C)(C)C(C)(C)C1 | C1CCCC1 | 256.39 | 73.1951 | 1.6812 | 3 | 2 |
CCN(C(=O)C[C@@](C)(N)C1CCC1)[C@@H](C)CC(=O)O | 2,130,199,591 | FVVVPBZRLJOMAO-IINYFYTJSA-N | 270.373 | 1.606 | 0 | 10 | CDAE | null | CCN(C(=O)C[C@@](C)(N)C1CCC1)[C@@H](C)CC(=O)O | true | CCC(C(C)CC(C)C)C(C)CC(C)(C)C1CCC1 | C1CCC1 | 270.373 | 73.6522 | 1.6057 | 3 | 2 |
CCCc1ccc(S(=O)(=O)NC[C@H]2NC[C@@H]3C[C@H]23)cc1 | 2,357,564,960 | FNJJYCIEBMUWAI-AEGPPILISA-N | 294.42 | 1.525 | 0 | 10 | CDAE | null | CCCc1ccc(S(=O)(=O)NC[C@H]2NC[C@@H]3C[C@@H]32)cc1 | false | CCCC1CCC(C(C)(C)CCC2CCC3CC23)CC1 | O=S(=O)(NCC1NCC2CC21)c1ccccc1 | 294.42 | 79.0132 | 1.5253 | 3 | 2 |
O[C@@H]1CC[C@]2(CCO2)C[C@@H]1CN1CC[C@@H]2COC[C@H]2C1 | 2,235,650,698 | QZPAGUXMVOOTRP-QCODTGAPSA-N | 281.396 | 1.275 | 0 | 10 | CDAE | null | O[C@@H]1CC[C@]2(CCO2)C[C@@H]1CN1CC[C@@H]2COC[C@H]2C1 | true | CC1CCC2(CCC2)CC1CC1CCC2CCCC2C1 | C1CC(CN2CCC3COCC3C2)CC2(C1)CCO2 | 281.396 | 75.5038 | 1.2748 | 4 | 1 |
CC(C)C1(C(=O)NCCNC(=O)C[C@@H]2CCCCO2)CC1 | 1,720,059,063 | MUBYZCMCEIBAAM-ZDUSSCGKSA-N | 296.411 | 1.614 | 0 | 10 | CDAE | null | CC(C)C1(C(=O)NCCNC(=O)C[C@@H]2CCCCO2)CC1 | true | CC(CCCCC(C)C1(C(C)C)CC1)CC1CCCCC1 | O=C(CC1CCCCO1)NCCNC(=O)C1CC1 | 296.411 | 80.7324 | 1.6142 | 3 | 2 |
CN[C@H](c1nncs1)[C@@](C)(O)C1CC2(CC2)C1 | 2,012,425,843 | KGAVWHNCZGGMSE-KOLCDFICSA-N | 253.371 | 1.74 | 0 | 10 | CDAE | null | CN[C@H](c1nncs1)[C@@](C)(O)C1CC2(CC2)C1 | true | CCC(C1CCCC1)C(C)(C)C1CC2(CC2)C1 | c1nnc(CCC2CC3(CC3)C2)s1 | 253.371 | 66.7245 | 1.7398 | 5 | 2 |
Cc1ncc(N)cc1C(=O)OCCS[C@H]1CCOC1 | 2,092,690,644 | UIHULWYFUHERRF-NSHDSACASA-N | 282.365 | 1.651 | 0 | 10 | CDAE | null | Cc1ncc(N)cc1C(=O)OCCS[C@H]1CCOC1 | true | CC1CCC(C)C(C(C)CCCCC2CCCC2)C1 | O=C(OCCSC1CCOC1)c1cccnc1 | 282.365 | 75.3509 | 1.65112 | 6 | 1 |
CC(C)(C)OC(=O)NCC1(CN2CC(O)C2)CCC1 | 1,923,620,501 | IRBFUYZMZHDZTO-UHFFFAOYSA-N | 270.373 | 1.358 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NCC1(CN2CC(O)C2)CCC1 | true | CC1CC(CC2(CCC(C)CC(C)(C)C)CCC2)C1 | C1CC(CN2CCC2)C1 | 270.373 | 72.9675 | 1.3579 | 4 | 2 |
Cc1c(C(=O)N[C@H](C)[C@@H](C)NCCF)nnn1C(C)C | 1,403,041,981 | HSBBRXWQDORBPF-NXEZZACHSA-N | 285.367 | 1.233 | 0 | 10 | CDAE | null | Cc1c(C(=O)N[C@H](C)[C@@H](C)NCCF)nnn1C(C)C | true | CCCCC(C)C(C)CC(C)C1CCC(C(C)C)C1C | c1c[nH]nn1 | 285.367 | 75.5119 | 1.23332 | 5 | 2 |
O=C(O)CCOC1CCN(C[C@@H](O)c2ccco2)CC1 | 2,169,771,393 | CGQBDSVKOQCXQH-GFCCVEGCSA-N | 283.324 | 1.269 | 0 | 10 | CDAE | null | O=C(O)CCOC1CCN(C[C@@H](O)c2ccco2)CC1 | true | CC(C)CCCC1CCC(CC(C)C2CCCC2)CC1 | c1coc(CCN2CCCCC2)c1 | 283.324 | 71.3346 | 1.2687 | 5 | 2 |
COCc1ccnc([C@@H](O)C[C@H]2CCS(=O)(=O)C2)c1 | 1,909,264,059 | ZWHXPVFVSVYEGO-YPMHNXCESA-N | 285.365 | 1.086 | 0 | 10 | CDAE | null | COCc1ccnc([C@@H](O)C[C@H]2CCS(=O)(=O)C2)c1 | true | CCCC1CCCC(C(C)CC2CCC(C)(C)C2)C1 | O=S1(=O)CCC(CCc2ccccn2)C1 | 285.365 | 71.2876 | 1.0862 | 5 | 1 |
COC1CCC(N(C)C[C@H]2CNCC23CC3)CC1 | 2,042,104,324 | JNHYYDCDWXLWEU-IYXRBSQSSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | COC1CCC(N(C)C[C@H]2CNCC23CC3)CC1 | true | CCC1CCC(C(C)CC2CCCC23CC3)CC1 | C1CCC(NCC2CNCC23CC3)CC1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
CC(C)[C@@H](C(=O)NC1(CO)CCCCCC1)[C@@H](C)N | 713,438,917 | WSQKGQLULGCIDE-CHWSQXEVSA-N | 270.417 | 1.807 | 0 | 10 | CDAE | null | CC(C)[C@@H](C(=O)NC1(CO)CCCCCC1)[C@@H](C)N | true | CCC1(CC(C)C(C(C)C)C(C)C)CCCCCC1 | C1CCCCCC1 | 270.417 | 77.6389 | 1.8073 | 3 | 3 |
Nc1ncncc1C(=O)NC[C@H]1CCOc2ccccc21 | 192,348,412 | SQHPJJRASYPZOF-SNVBAGLBSA-N | 284.319 | 1.355 | 0 | 10 | CDAE | null | Nc1ncncc1C(=O)NC[C@H]1CCOc2ccccc21 | true | CC1CCCCC1C(C)CCC1CCCC2CCCCC21 | O=C(NCC1CCOc2ccccc21)c1cncnc1 | 284.319 | 78.0726 | 1.3549 | 5 | 2 |
COCC1CC2(C1)CN(C[C@H]1CCC3(CNC3)CO1)C2 | 2,197,989,443 | RTIANWDSCPVQCT-CQSZACIVSA-N | 280.412 | 1.113 | 0 | 10 | CDAE | null | COCC1CC2(C1)CN(C[C@H]1CCC3(CNC3)CO1)C2 | true | CCCC1CC2(C1)CC(CC1CCC3(CCC3)CC1)C2 | C1CC2(C1)CN(CC1CCC3(CNC3)CO1)C2 | 280.412 | 77.7497 | 1.1134 | 4 | 1 |
N[C@H](CCN1CCOCC1)c1cnc2c(c1)CCC2 | 2,342,900,565 | BLMGJLLAFGPBBY-CQSZACIVSA-N | 261.369 | 1.292 | 0 | 10 | CDAE | null | N[C@H](CCN1CCOCC1)c1cnc2c(c1)CCC2 | true | CC(CCC1CCCCC1)C1CCC2CCCC2C1 | c1nc2c(cc1CCCN1CCOCC1)CCC2 | 261.369 | 75.0664 | 1.2924 | 4 | 1 |
CCSCCNC(=O)N1CCSC[C@@H](C(=O)O)C1 | 2,036,052,442 | RIHSCWZUHBOKAZ-VIFPVBQESA-N | 292.426 | 1.199 | 0 | 10 | CDAE | null | CCSCCNC(=O)N1CCSC[C@@H](C(=O)O)C1 | true | CCCCCCC(C)C1CCCCC(C(C)C)C1 | C1CNCCSC1 | 292.426 | 76.4215 | 1.1987 | 4 | 2 |
N[C@H]1CN(CCOCC(F)(F)F)C2(CCOCC2)C1 | 1,967,658,642 | VWTUTTVIVZGWPI-SNVBAGLBSA-N | 282.306 | 1.148 | 0 | 10 | CDAE | null | N[C@H]1CN(CCOCC(F)(F)F)C2(CCOCC2)C1 | true | CC1CC(CCCCC(C)(C)C)C2(CCCCC2)C1 | C1CNC2(C1)CCOCC2 | 282.306 | 63.8234 | 1.1475 | 4 | 1 |
N[C@@H]1CCCN(C(=O)[C@H]2CCCS2)[C@H]1C(F)(F)F | 2,320,955,085 | XJWDAPFNKPSQCT-IWSPIJDZSA-N | 282.331 | 1.763 | 0 | 10 | CDAE | null | N[C@@H]1CCCN(C(=O)[C@H]2CCCS2)[C@H]1C(F)(F)F | true | CC1CCCC(C(C)C2CCCC2)C1C(C)(C)C | O=C(C1CCCS1)N1CCCCC1 | 282.331 | 64.2454 | 1.7626 | 3 | 1 |
CCCC[C@H](C)C(=O)N1CC[C@@H](Sc2nnnn2C)C1 | 1,851,299,220 | ZJJIMQFQZBMVTG-WDEREUQCSA-N | 297.428 | 1.729 | 0 | 10 | CDAE | null | CCCC[C@H](C)C(=O)N1CC[C@@H](Sc2nnnn2C)C1 | true | CCCCC(C)C(C)C1CCC(CC2CCCC2C)C1 | C1CC(Sc2nnn[nH]2)CN1 | 297.428 | 78.329 | 1.7294 | 6 | 0 |
NC[C@@H]1CC[C@H](N2C[C@H]3[C@@H]4CCCCN4C[C@H]3C2)C1 | 2,114,086,634 | CSQXKWPGJNVAQW-CWVYHPPDSA-N | 263.429 | 1.53 | 0 | 10 | CDAE | null | NC[C@@H]1CC[C@H](N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)C1 | false | CCC1CCC(C2CC3CC4CCCCC4C3C2)C1 | C1CCC(N2CC3CN4CCCCC4C3C2)C1 | 263.429 | 77.9484 | 1.5299 | 3 | 1 |
CNC[C@H]1C[C@H](S(=O)(=O)NCc2c(C)ccnc2C)C1 | 2,186,363,809 | XDLVCSWJGMIWDG-JOCQHMNTSA-N | 297.424 | 1.116 | 0 | 10 | CDAE | null | CNC[C@H]1C[C@H](S(=O)(=O)NCc2c(C)ccnc2C)C1 | true | CCCC1CC(C(C)(C)CCC2C(C)CCCC2C)C1 | O=S(=O)(NCc1cccnc1)C1CCC1 | 297.424 | 79.9092 | 1.11584 | 4 | 2 |
CN(CCS(=O)(=O)C(C)(C)C)[C@]1(CN)CC[C@H]2C[C@H]21 | 2,114,058,274 | PKYMQSBYABUZSH-SCRDCRAPSA-N | 288.457 | 1.259 | 0 | 10 | CDAE | null | CN(CCS(=O)(=O)C(C)(C)C)[C@]1(CN)CC[C@H]2C[C@H]21 | true | CCC1(C(C)CCC(C)(C)C(C)(C)C)CCC2CC21 | C1CC2CC2C1 | 288.457 | 78.7862 | 1.2589 | 4 | 1 |
Cc1cc(C(=O)[C@@H](O)c2nc(C3CC3)cs2)n(C)n1 | 2,093,267,925 | IEGNCWHQMVVNIW-GFCCVEGCSA-N | 277.349 | 1.979 | 0 | 10 | CDAE | null | Cc1cc(C(=O)[C@@H](O)c2nc(C3CC3)cs2)n(C)n1 | true | CC1CC(C)C(C(C)C(C)C2CCC(C3CC3)C2)C1 | O=C(Cc1nc(C2CC2)cs1)c1ccn[nH]1 | 277.349 | 71.3243 | 1.97872 | 6 | 1 |
CN(C[C@@H](O)c1cccc(O)c1)C(=O)[C@]1(C)CC1(F)F | 2,234,516,679 | KJOFHRSWNPXAGA-YPMHNXCESA-N | 285.29 | 1.929 | 0 | 10 | CDAE | null | CN(C[C@@H](O)c1cccc(O)c1)C(=O)[C@]1(C)CC1(F)F | true | CC1CCCC(C(C)CC(C)C(C)C2(C)CC2(C)C)C1 | O=C(NCCc1ccccc1)C1CC1 | 285.29 | 68.3746 | 1.9293 | 3 | 2 |
C[C@@H]1CCN(C[C@@H]2COC3(CN)CC2C3)C[C@@H](C)O1 | 2,342,984,412 | BDUASPMHCAPZSA-MHVQSMCWSA-N | 268.401 | 1.24 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C[C@@H]2COC3(CN)CC2C3)C[C@@H](C)O1 | true | CCC12CCC(CC3CCC(C)CC(C)C3)C(C1)C2 | C1COCCN(CC2COC3CC2C3)C1 | 268.401 | 75.0174 | 1.2396 | 4 | 1 |
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