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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)NCc1ccc(C(=O)N2CC(=O)C[C@H]2C)cc1 | 2,145,103,948 | KZAGPMSBUDAHAM-SNVBAGLBSA-N | 274.32 | 1.126 | 0 | 10 | CDAE | null | CC(=O)NCc1ccc(C(=O)N2CC(=O)C[C@H]2C)cc1 | true | CC(C)CCC1CCC(C(C)C2CC(C)CC2C)CC1 | O=C1CCN(C(=O)c2ccccc2)C1 | 274.32 | 74.0852 | 1.1262 | 3 | 1 |
CCc1cccc(C2(OCC(=O)O)CCNCC2)n1 | 2,275,925,645 | XADUUTUJGOLKJG-UHFFFAOYSA-N | 264.325 | 1.324 | 0 | 10 | CDAE | null | CCc1cccc(C2(OCC(=O)O)CCNCC2)n1 | true | CCC1CCCC(C2(CCC(C)C)CCCCC2)C1 | c1ccc(C2CCNCC2)nc1 | 264.325 | 70.9845 | 1.3239 | 4 | 2 |
COc1ncnc(NCC[C@H]2CCCS2)c1N | 716,007,221 | MYXXCQKHVYDENQ-MRVPVSSYSA-N | 254.359 | 1.765 | 0 | 10 | CDAE | null | COc1ncnc(NCC[C@H]2CCCS2)c1N | true | CCC1CCCC(CCCC2CCCC2)C1C | c1cc(NCCC2CCCS2)ncn1 | 254.359 | 71.5831 | 1.765 | 6 | 2 |
CCN=c1nc(N[C@@]2(CF)CCNC2)c(C)c(C)[nH]1 | 2,117,355,389 | BELBMXXDMCQKQW-CYBMUJFWSA-N | 267.352 | 1.061 | 0 | 10 | CDAE | null | CCN=c1nc(N[C@@]2(CF)CCNC2)c(C)c(C)[nH]1 | true | CCCC1CC(C)C(C)C(CC2(CC)CCCC2)C1 | N=c1nc(NC2CCNC2)cc[nH]1 | 267.352 | 73.9811 | 1.06064 | 4 | 3 |
O=C(NC1(CNCC2CC2)CCCC1)[C@@H]1C[C@H]2CC[C@H]1O2 | 1,405,358,854 | HHYYHIJSHRJCQZ-RBSFLKMASA-N | 292.423 | 1.983 | 0 | 10 | CDAE | null | O=C(NC1(CNCC2CC2)CCCC1)[C@@H]1C[C@H]2CC[C@H]1O2 | true | CC(CC1(CCCC2CC2)CCCC1)C1CC2CCC1C2 | O=C(NC1(CNCC2CC2)CCCC1)C1CC2CCC1O2 | 292.423 | 80.9374 | 1.9825 | 3 | 2 |
NOCc1ccc(C(=O)OCC23CC(CO2)C3)cc1 | 2,273,594,633 | PRLFOTMJNZKKGA-UHFFFAOYSA-N | 263.293 | 1.413 | 0 | 10 | CDAE | null | NOCc1ccc(C(=O)OCC23CC(CO2)C3)cc1 | true | CCCC1CCC(C(C)CCC23CCC(C2)C3)CC1 | O=C(OCC12CC(CO1)C2)c1ccccc1 | 263.293 | 67.1079 | 1.4127 | 5 | 1 |
CN(C)CC[C@@H]1CCCCN1C[C@]12CCNC[C@@H]1C2 | 2,105,036,576 | JQSGJEGMYJLVFB-HRCADAONSA-N | 265.445 | 1.792 | 0 | 10 | CDAE | null | CN(C)CC[C@@H]1CCCCN1C[C@]12CCNC[C@@H]1C2 | true | CC(C)CCC1CCCCC1CC12CCCCC1C2 | C1CCN(CC23CCNCC2C3)CC1 | 265.445 | 80.4097 | 1.7922 | 3 | 1 |
Cc1ccc(C(=O)NCc2cccnn2)c(N)c1Cl | 1,618,022,581 | SWUPNACRFRSGED-UHFFFAOYSA-N | 276.727 | 1.951 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)NCc2cccnn2)c(N)c1Cl | true | CC1CCC(C(C)CCC2CCCCC2)C(C)C1C | O=C(NCc1cccnn1)c1ccccc1 | 276.727 | 73.8036 | 1.95062 | 4 | 2 |
CO[C@@H]1COCC[C@H]1CC(=O)N[C@H]1CCCC[C@@H]1OC | 451,469,069 | SXHVAPCVUGFIBB-XDQVBPFNSA-N | 285.384 | 1.502 | 0 | 10 | CDAE | null | CO[C@H]1CCCC[C@@H]1NC(=O)C[C@@H]1CCOC[C@H]1OC | false | CCC1CCCCC1CC(C)CC1CCCCC1CC | O=C(CC1CCOCC1)NC1CCCCC1 | 285.384 | 75.5357 | 1.5018 | 4 | 1 |
COC(C)(C)[C@H](N)CCN1CCC[C@H]1CCN(C)C | 701,418,703 | MLHICZHTQKYJQT-UONOGXRCSA-N | 271.449 | 1.545 | 0 | 10 | CDAE | null | COC(C)(C)[C@H](N)CCN1CCC[C@H]1CCN(C)C | true | CCC(C)(C)C(C)CCC1CCCC1CCC(C)C | C1CCNC1 | 271.449 | 81.4464 | 1.5449 | 4 | 1 |
CC[C@H]1NCC[C@]1(O)C(=O)c1cncc(C(C)(F)F)c1 | 2,188,287,603 | LXDULEYMYYJMRQ-BXUZGUMPSA-N | 284.306 | 1.879 | 0 | 10 | CDAE | null | CC[C@H]1NCC[C@]1(O)C(=O)c1cncc(C(C)(F)F)c1 | true | CCC1CCCC1(C)C(C)C1CCCC(C(C)(C)C)C1 | O=C(c1cccnc1)C1CCNC1 | 284.306 | 69.784 | 1.879 | 4 | 2 |
C[C@H](F)[C@@H]1CCCN1C(=O)[C@H]1C[C@H]2C[C@H]1C[C@H]2N | 2,060,771,170 | JRAGJYYBNBZPAD-NURVWSNCSA-N | 254.349 | 1.709 | 0 | 10 | CDAE | null | C[C@H](F)[C@@H]1CCCN1C(=O)[C@H]1C[C@H]2C[C@H]1C[C@H]2N | true | CC(C)C1CCCC1C(C)C1CC2CC1CC2C | O=C(C1CC2CCC1C2)N1CCCC1 | 254.349 | 67.6014 | 1.7088 | 2 | 1 |
CC(C)=CC(=O)NCC1(NC(=O)c2ncoc2C)CC1 | 1,535,106,604 | VTKPTVNREMRDND-UHFFFAOYSA-N | 277.324 | 1.328 | 0 | 10 | CDAE | null | CC(C)=CC(=O)NCC1(NC(=O)c2ncoc2C)CC1 | true | CC(C)CC(C)CCC1(CC(C)C2CCCC2C)CC1 | O=C(NC1CC1)c1cocn1 | 277.324 | 73.1119 | 1.32782 | 4 | 2 |
C1COC2(CCN(C[C@@H]3C[C@H]4CC[C@H]3O4)CC2)CN1 | 1,964,548,474 | GSQHFHCGORXEQS-BFHYXJOUSA-N | 266.385 | 1.008 | 0 | 10 | CDAE | null | C1COC2(CCN(C[C@@H]3C[C@H]4CC[C@H]3O4)CC2)CN1 | true | C1CCC2(CC1)CCC(CC1CC3CCC1C3)CC2 | C1COC2(CCN(CC3CC4CCC3O4)CC2)CN1 | 266.385 | 73.2287 | 1.0083 | 4 | 1 |
O[C@@H]1CCC2(CC2)C[C@@H]1N1CCOC[C@@H]1[C@H]1CCOC1 | 2,171,447,370 | KQSSLMIDJZRFNX-BYNSBNAKSA-N | 281.396 | 1.417 | 0 | 10 | CDAE | null | O[C@@H]1CCC2(CC2)C[C@@H]1N1CCOC[C@@H]1[C@H]1CCOC1 | true | CC1CCC2(CC2)CC1C1CCCCC1C1CCCC1 | C1CC(N2CCOCC2C2CCOC2)CC2(C1)CC2 | 281.396 | 75.5518 | 1.4173 | 4 | 1 |
CC(F)(F)c1ncc([C@@H](N)[C@@H](O)c2cnns2)s1 | 2,260,732,428 | YVUZWRJWNJFVJI-RQJHMYQMSA-N | 292.336 | 1.84 | 0 | 10 | CDAE | null | CC(F)(F)c1ncc([C@@H](N)[C@@H](O)c2cnns2)s1 | true | CC(C1CCCC1)C(C)C1CCC(C(C)(C)C)C1 | c1ncc(CCc2cnns2)s1 | 292.336 | 63.4792 | 1.8397 | 7 | 2 |
C[C@H](N)c1ccc(NC(=O)Cc2cccc(O)c2)nc1 | 2,283,602,113 | AMEZNOXKGHQCFN-JTQLQIEISA-N | 271.32 | 1.988 | 0 | 10 | CDAE | null | C[C@H](N)c1ccc(NC(=O)Cc2cccc(O)c2)nc1 | true | CC1CCCC(CC(C)CC2CCC(C(C)C)CC2)C1 | O=C(Cc1ccccc1)Nc1ccccn1 | 271.32 | 77.2799 | 1.9881 | 4 | 3 |
CCc1nn(-c2cc(F)cnc2OC)cc1C(=O)OC | 2,070,710,193 | MOYOIKCKGYEAHM-UHFFFAOYSA-N | 279.271 | 1.764 | 0 | 10 | CDAE | null | CCc1nn(-c2cc(F)cnc2OC)cc1C(=O)OC | true | CCC(C)C1CC(C2CC(C)CCC2CC)CC1CC | c1cncc(-n2cccn2)c1 | 279.271 | 68.5865 | 1.764 | 6 | 0 |
C[C@H](N=c1[nH]c2cccnc2s1)[C@H]1CCS(=O)(=O)C1 | 1,921,353,230 | MINHEVKNLDPXGB-IUCAKERBSA-N | 297.405 | 1.348 | 0 | 10 | CDAE | null | C[C@H](N=c1[nH]c2cccnc2s1)[C@H]1CCS(=O)(=O)C1 | true | CC(CC1CC2CCCCC2C1)C1CCC(C)(C)C1 | O=S1(=O)CCC(CN=c2[nH]c3cccnc3s2)C1 | 297.405 | 75.7565 | 1.3483 | 5 | 1 |
CC[C@@H]1CN[C@H](CN2[C@H]3CC[C@H]2[C@H]2CC[C@@H]3O2)C1 | 2,077,987,654 | WZINAJNVKQMJSM-WCBJTDJXSA-N | 250.386 | 1.769 | 0 | 10 | CDAE | null | CC[C@@H]1CN[C@H](CN2[C@H]3CC[C@H]2[C@H]2CC[C@@H]3O2)C1 | true | CCC1CCC(CC2C3CCC2C2CCC3C2)C1 | C1CNC(CN2C3CCC2C2CCC3O2)C1 | 250.386 | 71.5997 | 1.7687 | 3 | 1 |
CC(C)C[C@@H](N)[C@H](O)c1nnc(C2CCOCC2)s1 | 2,140,087,117 | VYKPQRPUYAKOJD-MNOVXSKESA-N | 285.413 | 1.839 | 0 | 10 | CDAE | null | CC(C)C[C@@H](N)[C@H](O)c1nnc(C2CCOCC2)s1 | true | CC(C)CC(C)C(C)C1CCC(C2CCCCC2)C1 | c1nnc(C2CCOCC2)s1 | 285.413 | 75.0932 | 1.8389 | 6 | 2 |
CCOC(=O)C1([C@@]2(O)C[C@@H]3CSC[C@@H]3C2)CC1 | 2,000,655,517 | PCFLVGBQYXDDIH-DDFAGTSDSA-N | 256.367 | 1.834 | 0 | 10 | CDAE | null | CCOC(=O)C1([C@]2(O)C[C@H]3CSC[C@H]3C2)CC1 | false | CCCC(C)C1(C2(C)CC3CCCC3C2)CC1 | C1CC1C1CC2CSCC2C1 | 256.367 | 66.7888 | 1.8338 | 4 | 1 |
CC(C)Cc1nsc(CN2CC[C@@H]3OCCO[C@H]3C2)n1 | 2,158,917,269 | SXBIAOUIWXSTDK-RYUDHWBXSA-N | 297.424 | 1.726 | 0 | 10 | CDAE | null | CC(C)Cc1nsc(CN2CC[C@@H]3OCCO[C@H]3C2)n1 | true | CC(C)CC1CCC(CC2CCC3CCCCC3C2)C1 | c1nsc(CN2CCC3OCCOC3C2)n1 | 297.424 | 77.825 | 1.7263 | 6 | 0 |
CCCN(CCC(=O)O)C(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | 2,103,235,758 | SQNUMIFEJDGDJT-KKOKHZNYSA-N | 266.341 | 1.633 | 0 | 10 | CDAE | null | CCCN(CCC(=O)O)C(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | true | CCCC(CCC(C)C)C(C)C1CC2CC1C1CC21 | C1NC2CC1C1CC21 | 266.341 | 69.7108 | 1.6333 | 2 | 1 |
CCC(O)(CC)CN1CC[C@H](O)CCCC[C@@H](O)C1 | 2,229,382,417 | CQFUWZUWCAJJSC-ZIAGYGMSSA-N | 273.417 | 1.525 | 0 | 10 | CDAE | null | CCC(O)(CC)CN1CC[C@H](O)CCCC[C@@H](O)C1 | true | CCC(C)(CC)CC1CCC(C)CCCCC(C)C1 | C1CCCCNCCCC1 | 273.417 | 77.0704 | 1.5254 | 4 | 3 |
O=C(N[C@@H](CO)C(F)(F)F)[C@@H]1CC1(Cl)Cl | 1,653,234,551 | XRQNHRAACASFRR-IMJSIDKUSA-N | 266.046 | 1.22 | 0 | 10 | CDAE | null | O=C(N[C@@H](CO)C(F)(F)F)[C@@H]1CC1(Cl)Cl | true | CCC(CC(C)C1CC1(C)C)C(C)(C)C | C1CC1 | 266.046 | 47.6155 | 1.2196 | 2 | 2 |
CC[C@](C)(CNC(=O)N1C[C@@H](O)CC2(CC2)C1)C(=O)O | 1,926,025,947 | DVRQFPKXFFDDKR-GXFFZTMASA-N | 284.356 | 1.044 | 0 | 10 | CDAE | null | CC[C@](C)(CNC(=O)N1C[C@@H](O)CC2(CC2)C1)C(=O)O | true | CCC(C)(CCC(C)C1CC(C)CC2(CC2)C1)C(C)C | C1CNCC2(C1)CC2 | 284.356 | 73.2963 | 1.0437 | 3 | 3 |
COC[C@@H](C[C@@]1(OCCC(=O)O)CCNC1)C(C)C | 2,274,884,067 | SXPZHKZMWLVZSB-OCCSQVGLSA-N | 273.373 | 1.519 | 0 | 10 | CDAE | null | COC[C@@H](C[C@@]1(OCCC(=O)O)CCNC1)C(C)C | true | CCCC(CC1(CCCC(C)C)CCCC1)C(C)C | C1CCNC1 | 273.373 | 73.2435 | 1.5185 | 4 | 2 |
CC[C@@H]1C[C@@](SCC(C)(C)N)(C(=O)O)CCO1 | 2,306,955,389 | VAYMWWBCTLFAKP-BXKDBHETSA-N | 261.387 | 1.869 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@](SCC(C)(C)N)(C(=O)O)CCO1 | true | CCC1CCCC(CCC(C)(C)C)(C(C)C)C1 | C1CCOCC1 | 261.387 | 70.3562 | 1.8693 | 4 | 2 |
CCO[C@H](CN1CCN(Cc2cn[nH]c2)CC1)C1CC1 | 625,471,580 | NBSQVWMQNHDHOP-OAHLLOKOSA-N | 278.4 | 1.342 | 0 | 10 | CDAE | null | CCO[C@H](CN1CCN(Cc2cn[nH]c2)CC1)C1CC1 | true | CCCC(CC1CCC(CC2CCCC2)CC1)C1CC1 | c1n[nH]cc1CN1CCN(CCC2CC2)CC1 | 278.4 | 78.4427 | 1.3424 | 4 | 1 |
O[C@H](c1ccnn1C1CCC1)[C@H]1CNCCC1(F)F | 724,485,244 | VCEYJPLALIIQJK-PWSUYJOCSA-N | 271.311 | 1.886 | 0 | 10 | CDAE | null | O[C@H](c1ccnn1C1CCC1)[C@H]1CNCCC1(F)F | true | CC(C1CCCC1C1CCC1)C1CCCCC1(C)C | c1cc(CC2CCCNC2)n(C2CCC2)n1 | 271.311 | 65.9985 | 1.8863 | 4 | 2 |
CCc1ccc(CN2CCN([C@H]3CC[C@@H](N)C3)CC2)o1 | 2,234,462,215 | AIWMPJFNKLXPSO-KGLIPLIRSA-N | 277.412 | 1.839 | 0 | 10 | CDAE | null | CCc1ccc(CN2CCN([C@H]3CC[C@@H](N)C3)CC2)o1 | true | CCC1CCC(CC2CCC(C3CCC(C)C3)CC2)C1 | c1coc(CN2CCN(C3CCCC3)CC2)c1 | 277.412 | 80.5504 | 1.8394 | 4 | 1 |
CN1CCC[C@H](c2noc([C@H]3COC(C)(C)[C@H]3N)n2)C1 | 723,691,521 | OYNSLFZKJUDBFG-DCAQKATOSA-N | 280.372 | 1.099 | 0 | 10 | CDAE | null | CN1CCC[C@H](c2noc([C@H]3COC(C)(C)[C@H]3N)n2)C1 | true | CC1CCCC(C2CCC(C3CCC(C)(C)C3C)C2)C1 | C1CNCC(c2noc(C3CCOC3)n2)C1 | 280.372 | 74.5174 | 1.0985 | 6 | 1 |
CN(CCCO[C@@H]1CCNC1)CC12CC(C)(CCO1)C2 | 2,207,081,969 | WLNVDDMRVBJUAT-QQFBHYJXSA-N | 282.428 | 1.646 | 0 | 10 | CDAE | null | CN(CCCO[C@@H]1CCNC1)CC12CC(C)(CCO1)C2 | true | CC(CCCCC1CCCC1)CC12CCCC(C)(C1)C2 | C(CNCC12CC(CCO1)C2)COC1CCNC1 | 282.428 | 79.9817 | 1.646 | 4 | 1 |
C[C@H](CO)NC(=O)NCc1ccc(F)c(CN(C)C)c1 | 265,169,558 | ACIPQBZOOIDRBT-SNVBAGLBSA-N | 283.347 | 1.067 | 0 | 10 | CDAE | null | C[C@H](CO)NC(=O)NCc1ccc(F)c(CN(C)C)c1 | true | CCC(C)CC(C)CCC1CCC(C)C(CC(C)C)C1 | c1ccccc1 | 283.347 | 75.7102 | 1.0673 | 3 | 3 |
Cc1cc(C)cc(-n2nc(C(N)=O)c(=O)cc2C)c1 | 1,859,585,767 | UPGXXIPVZNSSPA-UHFFFAOYSA-N | 257.293 | 1.257 | 0 | 10 | CDAE | null | Cc1cc(C)cc(-n2nc(C(N)=O)c(=O)cc2C)c1 | true | CC1CC(C)CC(C2CC(C(C)C)C(C)CC2C)C1 | O=c1ccn(-c2ccccc2)nc1 | 257.293 | 72.5629 | 1.25666 | 4 | 1 |
CC(=O)c1cc(N2C[C@@H](C)[C@@](C)(CN)C2)ccc1N | 1,876,234,942 | HLFOGMFVHYPSKW-BMIGLBTASA-N | 261.369 | 1.893 | 0 | 10 | CDAE | null | CC(=O)c1cc(N2C[C@@H](C)[C@@](C)(CN)C2)ccc1N | true | CCC1(C)CC(C2CCC(C)C(C(C)C)C2)CC1C | c1ccc(N2CCCC2)cc1 | 261.369 | 79.3973 | 1.8925 | 4 | 2 |
COC[C@@]1(C)C[C@@]1(CNCC(C)C)CS(C)(=O)=O | 2,257,110,792 | PHRGPUUXIMIYDJ-CHWSQXEVSA-N | 277.43 | 1.319 | 0 | 10 | CDAE | null | COC[C@@]1(C)C[C@@]1(CNCC(C)C)CS(C)(=O)=O | true | CCCC1(C)CC1(CCCC(C)C)CC(C)(C)C | C1CC1 | 277.43 | 74.4515 | 1.3194 | 4 | 1 |
CCOC[C@H](C)n1c(=O)[nH]c(O)c(C2CCCC2)c1=O | 164,123,623 | LUXCXEHWNGWVSU-VIFPVBQESA-N | 282.34 | 1.497 | 0 | 10 | CDAE | null | CCOC[C@H](C)n1c(=O)[nH]c(O)c(C2CCCC2)c1=O | true | CCCCC(C)C1C(C)CC(C)C(C2CCCC2)C1C | O=c1[nH]cc(C2CCCC2)c(=O)[nH]1 | 282.34 | 75.4005 | 1.4973 | 5 | 2 |
Cc1ocnc1CCN=c1cc(C(=O)O)nc(Cl)[nH]1 | 2,128,960,764 | SJZHWWHWPBZHAY-UHFFFAOYSA-N | 282.687 | 1.201 | 0 | 10 | CDAE | null | Cc1ocnc1CCN=c1cc(C(=O)O)nc(Cl)[nH]1 | true | CC1CC(CCCC2CCCC2C)CC(C(C)C)C1 | c1cc(=NCCc2cocn2)[nH]cn1 | 282.687 | 65.931 | 1.20112 | 5 | 2 |
Cc1ccccc1[C@H](C)NC(=O)CN(C)[C@H](C)CCO | 1,917,102,672 | IDARUXFOJCTXQK-KGLIPLIRSA-N | 278.396 | 1.875 | 0 | 10 | CDAE | null | Cc1ccccc1[C@H](C)NC(=O)CN(C)[C@H](C)CCO | true | CCCC(C)C(C)CC(C)CC(C)C1CCCCC1C | c1ccccc1 | 278.396 | 81.5315 | 1.87492 | 3 | 2 |
COCCN(C)C1CN(C[C@@]2(CN)CCC[C@H](C)C2)C1 | 2,192,536,122 | VMWOMQLBJQTFBN-HOCLYGCPSA-N | 283.46 | 1.404 | 0 | 10 | CDAE | null | COCCN(C)C1CN(C[C@@]2(CN)CCC[C@H](C)C2)C1 | true | CCCCC(C)C1CC(CC2(CC)CCCC(C)C2)C1 | C1CCC(CN2CCC2)CC1 | 283.46 | 83.8534 | 1.404 | 4 | 1 |
COC(C)(C)C[C@@H](N)C(=O)NCC12CC(C)(CCO1)C2 | 2,193,686,694 | KGGOTDUQYHLHHS-VCANKDNSSA-N | 284.4 | 1.204 | 0 | 10 | CDAE | null | COC(C)(C)C[C@@H](N)C(=O)NCC12CC(C)(CCO1)C2 | true | CCC(C)(C)CC(C)C(C)CCC12CCCC(C)(C1)C2 | C1CC2CC(C2)O1 | 284.4 | 77.3311 | 1.2042 | 4 | 2 |
CC[C@H]1CCOCCN1c1ncnc(NN)c1C(C)C | 1,913,649,828 | DKMCVCAPHRRLRM-NSHDSACASA-N | 279.388 | 1.891 | 0 | 10 | CDAE | null | CC[C@H]1CCOCCN1c1ncnc(NN)c1C(C)C | true | CCC1CCCCCC1C1CCCC(CC)C1C(C)C | c1cc(N2CCCOCC2)ncn1 | 279.388 | 80.7921 | 1.8909 | 6 | 2 |
N=c1ccc([C@@H](O)C(=O)[C@H](CC2CC2)C2CC2)c[nH]1 | 2,343,913,237 | LKPQIQYYLGXBOW-TZMCWYRMSA-N | 260.337 | 1.923 | 0 | 10 | CDAE | null | N=c1ccc([C@@H](O)C(=O)[C@H](CC2CC2)C2CC2)c[nH]1 | true | CC1CCC(C(C)C(C)C(CC2CC2)C2CC2)CC1 | N=c1ccc(CC(=O)C(CC2CC2)C2CC2)c[nH]1 | 260.337 | 70.1692 | 1.92297 | 3 | 3 |
CCCC[C@H](NC(N)=O)C(=O)N1CC[C@@H](C)[C@H](OC)C1 | 187,769,989 | KCZCUKBCNVZNRW-GRYCIOLGSA-N | 285.388 | 1.097 | 0 | 10 | CDAE | null | CCCC[C@H](NC(N)=O)C(=O)N1CC[C@@H](C)[C@H](OC)C1 | true | CCCCC(CC(C)C)C(C)C1CCC(C)C(CC)C1 | C1CCNCC1 | 285.388 | 77.1901 | 1.0969 | 3 | 2 |
CC1(C)[C@@H](N2C[C@@H]3CC[C@H](C2)C3N)CCCC12OCCO2 | 2,052,845,924 | AGQAKDULDDBYEK-MBOZISHXSA-N | 294.439 | 1.977 | 0 | 10 | CDAE | null | CC1(C)[C@@H](N2C[C@H]3CC[C@@H](C2)C3N)CCCC12OCCO2 | false | CC1C2CCC1CC(C1CCCC3(CCCC3)C1(C)C)C2 | C1CC(N2CC3CCC(C3)C2)CC2(C1)OCCO2 | 294.439 | 81.8174 | 1.9773 | 4 | 1 |
Cn1ccc(COc2c(F)cc(F)cc2CO)n1 | 708,530,500 | IDQILRMQCFQPPF-UHFFFAOYSA-N | 254.236 | 1.77 | 0 | 10 | CDAE | null | Cn1ccc(COc2c(F)cc(F)cc2CO)n1 | true | CCC1CC(C)CC(C)C1CCC1CCC(C)C1 | c1ccc(OCc2cc[nH]n2)cc1 | 254.236 | 59.8208 | 1.7696 | 4 | 1 |
CN(C)c1ncccc1C(=O)NCc1cnsc1 | 2,062,163,366 | JIFDVBHOURLAAU-UHFFFAOYSA-N | 262.338 | 1.534 | 0 | 10 | CDAE | null | CN(C)c1ncccc1C(=O)NCc1cnsc1 | true | CC(C)C1CCCCC1C(C)CCC1CCCC1 | O=C(NCc1cnsc1)c1cccnc1 | 262.338 | 71.8482 | 1.5341 | 5 | 1 |
Cc1nc(N2CC[C@H](C3CC3)[C@@H]2C(=O)O)ns1 | 1,999,667,544 | BXTZIKLENBRRHI-RKDXNWHRSA-N | 253.327 | 1.536 | 0 | 10 | CDAE | null | Cc1nc(N2CC[C@H](C3CC3)[C@@H]2C(=O)O)ns1 | true | CC1CCC(C2CCC(C3CC3)C2C(C)C)C1 | c1nc(N2CCC(C3CC3)C2)ns1 | 253.327 | 64.2468 | 1.53602 | 5 | 1 |
CO[C@H]1[C@@H](NCc2cnc(C3CC3)[nH]2)COC1(C)C | 1,911,099,069 | LVOITOUNQVBUNU-RYUDHWBXSA-N | 265.357 | 1.569 | 0 | 10 | CDAE | null | CO[C@H]1[C@@H](NCc2cnc(C3CC3)[nH]2)COC1(C)C | true | CCC1C(CCC2CCC(C3CC3)C2)CCC1(C)C | c1nc(C2CC2)[nH]c1CNC1CCOC1 | 265.357 | 72.0184 | 1.5691 | 4 | 2 |
CCCc1n[nH]c(=N[C@H](COC(C)(C)C)C(=O)O)s1 | 2,139,906,484 | LWXYRTZXCJZHNH-MRVPVSSYSA-N | 287.385 | 1.593 | 0 | 10 | CDAE | null | CCCc1n[nH]c(=N[C@H](COC(C)(C)C)C(=O)O)s1 | true | CCCC1CCC(CC(CCC(C)(C)C)C(C)C)C1 | N=c1[nH]ncs1 | 287.385 | 73.1515 | 1.5927 | 5 | 2 |
CCN(C(=O)C[C@@H]1COC(C)(C)C1)[C@H]1CCNC1 | 1,966,899,706 | ZFNNSYVVSNQWLF-RYUDHWBXSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CCN(C(=O)C[C@@H]1COC(C)(C)C1)[C@H]1CCNC1 | true | CCC(C(C)CC1CCC(C)(C)C1)C1CCCC1 | O=C(CC1CCOC1)NC1CCNC1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
O=C(COC(=O)[C@H]1CCC[C@@H]1O)Nc1ccc(Cl)cn1 | 745,332,814 | SYXAZBZAAQAHIS-UWVGGRQHSA-N | 298.726 | 1.378 | 0 | 10 | CDAE | null | O=C(COC(=O)[C@H]1CCC[C@@H]1O)Nc1ccc(Cl)cn1 | true | CC1CCC(CC(C)CCC(C)C2CCCC2C)CC1 | O=C(COC(=O)C1CCCC1)Nc1ccccn1 | 298.726 | 72.1835 | 1.3777 | 5 | 2 |
CCC[C@@H]1COC[C@H]1NC(=O)C[C@@H](CN)C(F)F | 2,059,399,466 | DHZYCPAAJPRWPP-KXUCPTDWSA-N | 264.316 | 1.148 | 0 | 10 | CDAE | null | CCC[C@@H]1COC[C@H]1NC(=O)C[C@@H](CN)C(F)F | true | CCCC1CCCC1CC(C)CC(CC)C(C)C | C1CCOC1 | 264.316 | 64.3131 | 1.1478 | 3 | 2 |
O=C(Nc1cnc(Br)cn1)c1csnn1 | 88,447,942 | GJKOSVRRNGZTLS-UHFFFAOYSA-N | 286.114 | 1.343 | 0 | 10 | CDAE | null | O=C(Nc1cnc(Br)cn1)c1csnn1 | true | CC1CCC(CC(C)C2CCCC2)CC1 | O=C(Nc1cnccn1)c1csnn1 | 286.114 | 57.5942 | 1.3429 | 6 | 1 |
CCN(C[C@H](C)N)C(=O)CN(C)c1ccc(Cl)cn1 | 2,102,884,520 | VQKVYTDAJIFLDV-JTQLQIEISA-N | 284.791 | 1.367 | 0 | 10 | CDAE | null | CCN(C[C@H](C)N)C(=O)CN(C)c1ccc(Cl)cn1 | true | CCC(CC(C)C)C(C)CC(C)C1CCC(C)CC1 | c1ccncc1 | 284.791 | 78.4204 | 1.3669 | 4 | 1 |
CCN=c1nc(Sc2cc[nH]n2)c2c([nH]1)C[C@@H](C)C2 | 2,137,484,169 | WHNOMQMPTSOTNY-QMMMGPOBSA-N | 275.381 | 1.939 | 0 | 10 | CDAE | null | CCN=c1nc(Sc2cc[nH]n2)c2c([nH]1)C[C@@H](C)C2 | true | CCCC1CC2CC(C)CC2C(CC2CCCC2)C1 | N=c1nc(Sc2cc[nH]n2)c2c([nH]1)CCC2 | 275.381 | 73.9744 | 1.9393 | 4 | 2 |
C[C@@H](COc1ccccc1)C(=O)N[C@@H]1CCNC1(C)C | 449,752,362 | MUNYSIYQNSLIQP-GXTWGEPZSA-N | 276.38 | 1.958 | 0 | 10 | CDAE | null | C[C@@H](COc1ccccc1)C(=O)N[C@@H]1CCNC1(C)C | true | CC(CCC1CCCCC1)C(C)CC1CCCC1(C)C | O=C(CCOc1ccccc1)NC1CCNC1 | 276.38 | 79.7304 | 1.9582 | 3 | 2 |
CO[C@@H]1[C@H](OC)CN([C@@H](CC(C)C)C(=O)O)[C@H]1CF | 2,340,808,316 | IKOFAGWXOCGESP-YFKTTZPYSA-N | 277.336 | 1.169 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H](OC)CN([C@@H](CC(C)C)C(=O)O)[C@H]1CF | true | CCC1CC(C(CC(C)C)C(C)C)C(CC)C1CC | C1CCNC1 | 277.336 | 68.9418 | 1.1694 | 4 | 1 |
CO[C@H]1CN(C)C[C@H]1NCc1cnn(C(C)(C)C)c1 | 2,095,433,427 | GYUKWTIUKUUYMS-OLZOCXBDSA-N | 266.389 | 1.057 | 0 | 10 | CDAE | null | CO[C@H]1CN(C)C[C@H]1NCc1cnn(C(C)(C)C)c1 | true | CCC1CC(C)CC1CCC1CCC(C(C)(C)C)C1 | c1n[nH]cc1CNC1CCNC1 | 266.389 | 76.1447 | 1.0567 | 5 | 1 |
C1CO[C@H]2C[C@H](NC[C@H]3CCC4(CCC4)N3)[C@H]2C1 | 2,312,015,209 | MKINVOROORAJNC-MQYQWHSLSA-N | 250.386 | 1.818 | 0 | 10 | CDAE | null | C1CO[C@H]2C[C@H](NC[C@H]3CCC4(CCC4)N3)[C@H]2C1 | true | C1CCC2C(C1)CC2CCC1CCC2(CCC2)C1 | C1COC2CC(NCC3CCC4(CCC4)N3)C2C1 | 250.386 | 71.6114 | 1.8182 | 3 | 2 |
O=C1C[C@@H](C(F)(F)F)N(CCc2ccccc2)CCN1 | 2,195,381,366 | GTMQINGEXNALLU-LBPRGKRZSA-N | 286.297 | 1.982 | 0 | 10 | CDAE | null | O=C1C[C@@H](C(F)(F)F)N(CCc2ccccc2)CCN1 | true | CC1CCCC(CCC2CCCCC2)C(C(C)(C)C)C1 | O=C1CCN(CCc2ccccc2)CCN1 | 286.297 | 69.1887 | 1.9819 | 2 | 1 |
C[C@]1(C(=O)NC[C@@H]2C[C@@H]3CCC[C@@H]3N2)CCCCO1 | 2,335,121,023 | PQWUSHJTASHERZ-PWNZVWSESA-N | 266.385 | 1.592 | 0 | 10 | CDAE | null | C[C@]1(C(=O)NC[C@@H]2C[C@@H]3CCC[C@@H]3N2)CCCCO1 | true | CC(CCC1CC2CCCC2C1)C1(C)CCCCC1 | O=C(NCC1CC2CCCC2N1)C1CCCCO1 | 266.385 | 73.8874 | 1.5924 | 3 | 2 |
O=C(O)c1cc(N2CC[C@@H]3[C@H](O)C[C@H]32)c(Cl)cn1 | 2,314,843,366 | OIQYPYFPAAFUDK-PTHKFVFGSA-N | 268.7 | 1.393 | 0 | 10 | CDAE | null | O=C(O)c1cc(N2CC[C@@H]3[C@H](O)C[C@H]32)c(Cl)cn1 | true | CC(C)C1CCC(C)C(C2CCC3C(C)CC32)C1 | c1cc(N2CCC3CCC32)ccn1 | 268.7 | 66.0711 | 1.3927 | 4 | 2 |
CCN=c1cc(COCCOCC2CC2)nc(CC)[nH]1 | 2,193,751,009 | RGICJABLUPKDNN-UHFFFAOYSA-N | 279.384 | 1.836 | 0 | 10 | CDAE | null | CCN=c1cc(COCCOCC2CC2)nc(CC)[nH]1 | true | CCCC1CC(CC)CC(CCCCCCC2CC2)C1 | N=c1cc(COCCOCC2CC2)nc[nH]1 | 279.384 | 77.2687 | 1.8359 | 4 | 1 |
COC1(C)CN(c2ccnc(Br)n2)C1 | 1,935,342,132 | UAZJAOUTCZCOOI-UHFFFAOYSA-N | 258.119 | 1.464 | 0 | 10 | CDAE | null | COC1(C)CN(c2ccnc(Br)n2)C1 | true | CCC1(C)CC(C2CCCC(C)C2)C1 | c1cc(N2CCC2)ncn1 | 258.119 | 57.359 | 1.4642 | 4 | 0 |
O=C(O)CC1CN(C(=O)[C@H]2CC[C@H](C(F)(F)F)C2)C1 | 2,264,870,509 | GGCSOOWUYBTSOE-IUCAKERBSA-N | 279.258 | 1.898 | 0 | 10 | CDAE | null | O=C(O)CC1CN(C(=O)[C@H]2CC[C@H](C(F)(F)F)C2)C1 | true | CC(C)CC1CC(C(C)C2CCC(C(C)(C)C)C2)C1 | O=C(C1CCCC1)N1CCC1 | 279.258 | 59.2088 | 1.8981 | 2 | 1 |
COc1cc([C@H](OCCN)c2ccncc2C)ncn1 | 2,293,316,079 | HSUMHXMIAAMJKW-CQSZACIVSA-N | 274.324 | 1.253 | 0 | 10 | CDAE | null | COc1cc([C@H](OCCN)c2ccncc2C)ncn1 | true | CCCCC(C1CCCC(CC)C1)C1CCCCC1C | c1cc(Cc2ccncn2)ccn1 | 274.324 | 74.4074 | 1.25332 | 6 | 1 |
Cc1ccncc1[C@@H](NN)c1nn(C)cc1Br | 693,437,226 | CWDOPSUGKWIZMO-SNVBAGLBSA-N | 296.172 | 1.439 | 0 | 10 | CDAE | null | Cc1ccncc1[C@@H](NN)c1nn(C)cc1Br | true | CCC(C1CCCCC1C)C1CC(C)CC1C | c1cncc(Cc2cc[nH]n2)c1 | 296.172 | 69.0481 | 1.43872 | 5 | 2 |
CO[C@@H]1CCCC[C@]1(CN)N1C[C@@H](N(C)C)C2(CC2)C1 | 2,236,266,499 | CQPJXXYKCVIIAT-IIAWOOMASA-N | 281.444 | 1.299 | 0 | 10 | CDAE | null | CO[C@@H]1CCCC[C@]1(CN)N1C[C@@H](N(C)C)C2(CC2)C1 | true | CCC1CCCCC1(CC)C1CC(C(C)C)C2(CC2)C1 | C1CCC(N2CCC3(CC3)C2)CC1 | 281.444 | 81.7654 | 1.2989 | 4 | 1 |
CN1CCC([C@@H](NN)c2ncn3c2CCCC3)CC1 | 2,274,596,631 | IJIBBAWSZOLAQQ-CYBMUJFWSA-N | 263.389 | 1.066 | 0 | 10 | CDAE | null | CN1CCC([C@@H](NN)c2ncn3c2CCCC3)CC1 | true | CCC(C1CCC(C)CC1)C1CCC2CCCCC21 | c1nc(CC2CCNCC2)c2n1CCCC2 | 263.389 | 75.4501 | 1.0656 | 5 | 2 |
CS(=O)(=O)CC1CC(NCCC2(CN)CCCC2)C1 | 2,114,694,408 | FZZILGRQASUYSS-UHFFFAOYSA-N | 288.457 | 1.308 | 0 | 10 | CDAE | null | CS(=O)(=O)CC1CC(NCCC2(CN)CCCC2)C1 | true | CCC1(CCCC2CC(CC(C)(C)C)C2)CCCC1 | C1CCC(CCNC2CCC2)C1 | 288.457 | 78.7979 | 1.3084 | 4 | 2 |
C[C@@H]1CSCCN1C(=O)[C@H]1CC[C@@](F)(CN)CC1 | 1,969,594,561 | RRHROSNKVFTRLS-NQBHXWOUSA-N | 274.405 | 1.808 | 0 | 10 | CDAE | null | C[C@@H]1CSCCN1C(=O)[C@H]1CC[C@@](F)(CN)CC1 | true | CCC1(C)CCC(C(C)C2CCCCC2C)CC1 | O=C(C1CCCCC1)N1CCSCC1 | 274.405 | 73.3514 | 1.8075 | 3 | 1 |
CN(C)C(=O)COC(=O)CCc1ccc2c(c1)OCCO2 | 792,743,833 | MKUBHXPIKKGXAT-UHFFFAOYSA-N | 293.319 | 1.022 | 0 | 10 | CDAE | null | CN(C)C(=O)COC(=O)CCc1ccc2c(c1)OCCO2 | true | CC(CCC1CCC2CCCCC2C1)CCC(C)C(C)C | c1ccc2c(c1)OCCO2 | 293.319 | 75.406 | 1.0218 | 5 | 0 |
CC1CC(CN[C@H](C)CNC(=O)Cc2ccon2)C1 | 1,731,589,062 | TXCFYIIHAADISA-MOENNCHZSA-N | 265.357 | 1.358 | 0 | 10 | CDAE | null | CC1CC(CN[C@H](C)CNC(=O)Cc2ccon2)C1 | true | CC(CCC(C)CC1CCCC1)CCC1CC(C)C1 | O=C(Cc1ccon1)NCCNCC1CCC1 | 265.357 | 72.5694 | 1.3575 | 4 | 2 |
Cn1ncc(CN2CC[C@H](C3(O)CC3)C2)c1Cl | 2,013,928,283 | MWWNVDOUIOHYKS-JTQLQIEISA-N | 255.749 | 1.42 | 0 | 10 | CDAE | null | Cn1ncc(CN2CC[C@H](C3(O)CC3)C2)c1Cl | true | CC1CCC(CC2CCC(C3(C)CC3)C2)C1C | c1n[nH]cc1CN1CCC(C2CC2)C1 | 255.749 | 65.7858 | 1.4203 | 4 | 1 |
CO[C@H]1C[C@](O)([C@@H](N)C[C@H](C)C2CC2)C[C@H]1OC | 2,052,419,468 | ZUFGUCMGTZOFAZ-FRVYIDGWSA-N | 257.374 | 1.305 | 0 | 10 | CDAE | null | CO[C@H]1C[C@](O)([C@@H](N)C[C@H](C)C2CC2)C[C@H]1OC | true | CCC1CC(C)(C(C)CC(C)C2CC2)CC1CC | C1CCC(CCCC2CC2)C1 | 257.374 | 70.2582 | 1.3048 | 4 | 2 |
O=C(N(C1CC1)C1CNC1)C(F)(F)C1CCOCC1 | 2,128,896,119 | NLACAUUCGPLSCX-UHFFFAOYSA-N | 274.311 | 1.011 | 0 | 10 | CDAE | null | O=C(N(C1CC1)C1CNC1)C(F)(F)C1CCOCC1 | true | CC(C(C1CCC1)C1CC1)C(C)(C)C1CCCCC1 | O=C(CC1CCOCC1)N(C1CC1)C1CNC1 | 274.311 | 65.0157 | 1.0111 | 3 | 1 |
CCCN1C[C@H](C(=O)NC[C@@H]2CCC[C@@H]3C[C@H]23)CC1=O | 618,519,920 | NHDYUNHFRKDVCI-RQJABVFESA-N | 278.396 | 1.797 | 0 | 10 | CDAE | null | CCCN1C[C@H](C(=O)NC[C@@H]2CCC[C@@H]3C[C@@H]32)CC1=O | false | CCCC1CC(C(C)CCC2CCCC3CC23)CC1C | O=C1CC(C(=O)NCC2CCCC3CC23)CN1 | 278.396 | 76.9257 | 1.7973 | 2 | 1 |
CC(C)C[C@@H](NC[C@@H]1CC2(CC2)CN1)C(=O)N(C)C | 2,344,472,067 | VHHRISBNXJSCPV-QWHCGFSZSA-N | 267.417 | 1.221 | 0 | 10 | CDAE | null | CC(C)C[C@@H](NC[C@@H]1CC2(CC2)CN1)C(=O)N(C)C | true | CC(C)CC(CCC1CCC2(CC2)C1)C(C)C(C)C | C1CC2(CC2)CN1 | 267.417 | 78.0144 | 1.221 | 3 | 2 |
Fc1cnc2c(c1)CN(C[C@@H](F)CC1CNC1)C2 | 2,315,362,331 | FOVRJKJPDLIHJI-LBPRGKRZSA-N | 253.296 | 1.484 | 0 | 10 | CDAE | null | Fc1cnc2c(c1)CN(C[C@@H](F)CC1CNC1)C2 | true | CC(CC1CCC1)CC1CC2CCC(C)CC2C1 | c1cnc2c(c1)CN(CCCC1CNC1)C2 | 253.296 | 64.1817 | 1.4839 | 3 | 1 |
CCCN[C@@H]1CC[C@@H]2CN(C(=O)[C@@H](C)SC)C[C@H]21 | 2,314,221,349 | XPIRXVBIUJVOLJ-FDYHWXHSSA-N | 270.442 | 1.975 | 0 | 10 | CDAE | null | CCCN[C@@H]1CC[C@@H]2CN(C(=O)[C@@H](C)SC)C[C@H]21 | true | CCCCC1CCC2CC(C(C)C(C)CC)CC12 | C1CC2CNCC2C1 | 270.442 | 77.8527 | 1.9745 | 3 | 1 |
COCCOCCN1C[C@H](CN)Cc2ccccc21 | 387,918,609 | BGBJCOBUZVODNW-ZDUSSCGKSA-N | 264.369 | 1.287 | 0 | 10 | CDAE | null | COCCOCCN1C[C@H](CN)Cc2ccccc21 | true | CCCCCCCC1CC(CC)CC2CCCCC12 | c1ccc2c(c1)CCCN2 | 264.369 | 77.5984 | 1.287 | 4 | 1 |
C[C@@H](CS(=O)(=O)CCC[C@H]1CC1(C)C)C(=O)O | 1,940,882,964 | MDEHANXUEWUKPW-UWVGGRQHSA-N | 262.371 | 1.948 | 0 | 10 | CDAE | null | C[C@@H](CS(=O)(=O)CCC[C@H]1CC1(C)C)C(=O)O | true | CC(C)C(C)CC(C)(C)CCCC1CC1(C)C | C1CC1 | 262.371 | 66.5756 | 1.9482 | 3 | 1 |
CCCc1ncc[nH]c1=NCc1cccn2nncc12 | 2,186,053,619 | VQGAOKRPMGJWBC-UHFFFAOYSA-N | 268.324 | 1.506 | 0 | 10 | CDAE | null | CCCc1ncc[nH]c1=NCc1cccn2nncc12 | true | CCCC1CCCCC1CCC1CCCC2CCCC21 | c1cc(CN=c2cncc[nH]2)c2cnnn2c1 | 268.324 | 74.8367 | 1.5058 | 5 | 1 |
CCCN[C@@H](c1ncnn1C)[C@H]1CCc2nccn2C1 | 2,159,888,856 | PWVBDXNXGQTQEE-WCQYABFASA-N | 274.372 | 1.315 | 0 | 10 | CDAE | null | CCCN[C@@H](c1ncnn1C)[C@H]1CCc2nccn2C1 | true | CCCCC(C1CCC2CCCC2C1)C1CCCC1C | c1n[nH]c(CC2CCc3nccn3C2)n1 | 274.372 | 76.0757 | 1.3149 | 6 | 1 |
CO[C@H](CNC(=O)/C=C\c1ccc(O)cc1)CC(=O)O | 383,065,198 | DKUVUGPPKMGPTG-KMSCOEIWSA-N | 279.292 | 1.011 | 0 | 10 | CDAE | null | CO[C@H](CNC(=O)/C=C\c1ccc(O)cc1)CC(=O)O | true | CCC(CCC(C)CCC1CCC(C)CC1)CC(C)C | c1ccccc1 | 279.292 | 73.2003 | 1.0113 | 4 | 3 |
CCN(C(=O)c1cncc(NC)n1)C1CCOCC1 | 716,521,514 | WCPKLPQPGQTNAE-UHFFFAOYSA-N | 264.329 | 1.159 | 0 | 10 | CDAE | null | CCN(C(=O)c1cncc(NC)n1)C1CCOCC1 | true | CCC1CCCC(C(C)C(CC)C2CCCCC2)C1 | O=C(NC1CCOCC1)c1cnccn1 | 264.329 | 72.1302 | 1.1594 | 5 | 1 |
COc1ccc(NC(=O)C2(SC)CNC2)c(F)c1 | 2,315,383,001 | RMURQLUUNKDTGL-UHFFFAOYSA-N | 270.329 | 1.478 | 0 | 10 | CDAE | null | COc1ccc(NC(=O)C2(SC)CNC2)c(F)c1 | true | CCC1CCC(CC(C)C2(CC)CCC2)C(C)C1 | O=C(Nc1ccccc1)C1CNC1 | 270.329 | 70.6974 | 1.4778 | 4 | 2 |
CO[C@H]1CC[C@H](N(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2NC3)CC1 | 2,160,163,433 | KJHCXIAZXJLCTL-KJWHEZOQSA-N | 280.412 | 1.791 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@H](N(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2NC3)CC1 | true | CCC1CCC(C(C)C(C)C2CC3CCC2CC3)CC1 | O=C(NC1CCCCC1)C1CC2CCC1NC2 | 280.412 | 78.4447 | 1.7905 | 3 | 1 |
C[C@@H]1C[C@H](CC(=O)O)CN1C[C@@]1(F)CCCNC1 | 2,257,900,985 | SWDHXOMUVULDNN-NQBHXWOUSA-N | 258.337 | 1.263 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CC(=O)O)CN1C[C@@]1(F)CCCNC1 | true | CC(C)CC1CC(C)C(CC2(C)CCCCC2)C1 | C1CNCC(CN2CCCC2)C1 | 258.337 | 67.3375 | 1.2632 | 3 | 2 |
C[C@H]1C[C@@H](N(C)CCn2ccsc2=O)C[C@@H](C)O1 | 2,031,926,433 | ARJSLOBZXCNLPH-GDNZZTSVSA-N | 270.398 | 1.798 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)CCn2ccsc2=O)C[C@H](C)O1 | false | CC1CC(C)CC(C(C)CCC2CCCC2C)C1 | O=c1sccn1CCNC1CCOCC1 | 270.398 | 74.24 | 1.7976 | 5 | 0 |
C[C@H](N[C@H]1CONC1=O)c1ccc2c(c1)CCCC2 | 393,742,909 | DAXQKBOFHWOIME-HZMBPMFUSA-N | 260.337 | 1.646 | 0 | 10 | CDAE | null | C[C@H](N[C@H]1CONC1=O)c1ccc2c(c1)CCCC2 | true | CC1CCCC1CC(C)C1CCC2CCCCC2C1 | O=C1NOCC1NCc1ccc2c(c1)CCCC2 | 260.337 | 72.5174 | 1.646 | 3 | 2 |
CCN(CC1CN(C)C1)C[C@@H]1C[C@@H](COC)CC[C@H]1N | 1,918,761,867 | QHBOVQVYCAZLHF-CWRNSKLLSA-N | 283.46 | 1.26 | 0 | 10 | CDAE | null | CCN(CC1CN(C)C1)C[C@@H]1C[C@@H](COC)CC[C@H]1N | true | CCCC1CCC(C)C(CC(CC)CC2CC(C)C2)C1 | C1CCC(CNCC2CNC2)CC1 | 283.46 | 83.7834 | 1.2599 | 4 | 1 |
COc1cnc(=NC[C@@H]2C[C@@H]2NC(=O)OC(C)(C)C)[nH]c1 | 1,955,970,132 | VHOWDBGDCMKFEX-ONGXEEELSA-N | 294.355 | 1.232 | 0 | 10 | CDAE | null | COc1cnc(=NC[C@@H]2C[C@@H]2NC(=O)OC(C)(C)C)[nH]c1 | true | CCC1CCC(CCC2CC2CC(C)CC(C)(C)C)CC1 | c1cnc(=NCC2CC2)[nH]c1 | 294.355 | 76.8344 | 1.2322 | 5 | 2 |
CO[C@@H]1COC[C@@H]1N(C)[C@]1(C(=O)O)CC(C)(C)[C@H]1C | 2,347,214,276 | LXMTXSNDMMPJQA-FBKDDSFISA-N | 271.357 | 1.221 | 0 | 10 | CDAE | null | CO[C@@H]1COC[C@@H]1N(C)[C@]1(C(=O)O)CC(C)(C)[C@H]1C | true | CCC1CCCC1C(C)C1(C(C)C)CC(C)(C)C1C | C1CC(NC2CCOC2)C1 | 271.357 | 71.0958 | 1.2214 | 4 | 1 |
NC[C@@H](C1CCOCC1)[C@H](O)C[C@H]1C[C@@]12CCOC2 | 1,894,591,405 | LWVYAQGVAUEOOM-BYNSBNAKSA-N | 269.385 | 1.166 | 0 | 10 | CDAE | null | NC[C@@H](C1CCOCC1)[C@H](O)C[C@H]1C[C@@]12CCOC2 | true | CCC(C(C)CC1CC12CCCC2)C1CCCCC1 | C(CC1CCOCC1)CC1CC12CCOC2 | 269.385 | 72.6872 | 1.1655 | 4 | 2 |
CC(C)[C@H](CC(=N)NO)NC[C@@H]1COCC1(C)C | 2,314,584,214 | RJMGVGGXOAEBHZ-MNOVXSKESA-N | 257.378 | 1.619 | 0 | 10 | CDAE | null | CC(C)[C@H](CC(=N)NO)NC[C@@H]1COCC1(C)C | true | CCC(C)CC(CCC1CCCC1(C)C)C(C)C | C1CCOC1 | 257.378 | 71.9846 | 1.61937 | 4 | 4 |
C[C@@H]1C[C@H](OC[C@@H](O)c2cccc(C(=N)NO)c2)CO1 | 2,172,344,884 | VXFBBKBVCXEUSF-JIMOISOXSA-N | 280.324 | 1.218 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](OC[C@@H](O)c2cccc(C(=N)NO)c2)CO1 | true | CCC(C)C1CCCC(C(C)CCC2CCC(C)C2)C1 | c1ccc(CCOC2CCOC2)cc1 | 280.324 | 72.9237 | 1.21817 | 5 | 4 |
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