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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)c1cccc(OC[C@H]2CCC[C@@H](N)C2)c1N | 2,198,978,699 | VNDBWXACLKRGBD-WDEREUQCSA-N | 278.352 | 1.952 | 0 | 10 | CDAE | null | COC(=O)c1cccc(OC[C@H]2CCC[C@@H](N)C2)c1N | true | CCC(C)C1CCCC(CCC2CCCC(C)C2)C1C | c1ccc(OCC2CCCCC2)cc1 | 278.352 | 77.6223 | 1.9517 | 5 | 2 |
NC(CF)(CF)CN1CCC(OC(F)F)CC1 | 2,252,806,482 | CZNPTWSPZVDYCA-UHFFFAOYSA-N | 258.259 | 1.327 | 0 | 10 | CDAE | null | NC(CF)(CF)CN1CCC(OC(F)F)CC1 | true | CCC(C)(CC)CC1CCC(CC(C)C)CC1 | C1CCNCC1 | 258.259 | 55.4194 | 1.3265 | 3 | 1 |
CCOC[C@](C)(N[C@H]1C[C@@]1(C)C(F)(F)F)C(=O)O | 2,324,697,863 | AUQURNKJUCCJJH-SFGNSQDASA-N | 269.263 | 1.797 | 0 | 10 | CDAE | null | CCOC[C@](C)(N[C@H]1C[C@@]1(C)C(F)(F)F)C(=O)O | true | CCCCC(C)(CC1CC1(C)C(C)(C)C)C(C)C | C1CC1 | 269.263 | 58.2365 | 1.7967 | 3 | 2 |
CC(C)[C@@H]1C[C@@H]1n1ccc(=O)nc1SCC(=O)O | 2,028,509,349 | GKFYAVVECKNBBB-IUCAKERBSA-N | 268.338 | 1.637 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@@H]1n1ccc(=O)nc1SCC(=O)O | true | CC(C)CCC1CC(C)CCC1C1CC1C(C)C | O=c1ccn(C2CC2)cn1 | 268.338 | 68.8388 | 1.637 | 5 | 1 |
O=C(NCC[C@H]1CC1(F)F)N[C@H]1CCc2n[nH]cc2C1 | 621,434,974 | RXCYAAIUJAVNRU-UWVGGRQHSA-N | 284.31 | 1.612 | 0 | 10 | CDAE | null | O=C(NCC[C@H]1CC1(F)F)N[C@H]1CCc2n[nH]cc2C1 | true | CC(CCCC1CC1(C)C)CC1CCC2CCCC2C1 | O=C(NCCC1CC1)NC1CCc2n[nH]cc2C1 | 284.31 | 68.6061 | 1.6115 | 2 | 3 |
CC[C@H](N)[C@H](c1cccc(Cl)c1)N1CC[C@@H]1[C@@H](O)CO | 2,286,228,408 | QMUWKPHOMQVRME-XGUBFFRZSA-N | 298.814 | 1.546 | 0 | 10 | CDAE | null | CC[C@H](N)[C@H](c1cccc(Cl)c1)N1CC[C@@H]1[C@@H](O)CO | true | CCC(C)C1CCC1C(C(C)CC)C1CCCC(C)C1 | c1ccc(CN2CCC2)cc1 | 298.814 | 80.663 | 1.5459 | 4 | 3 |
O=C(O)c1ccc(N2C[C@H]3C[C@H]2CO3)c([N+](=O)[O-])c1 | 388,332,747 | DWNIJZHCHCEUAO-DTWKUNHWSA-N | 264.237 | 1.271 | 0 | 10 | CDAE | null | O=C(O)c1ccc(N2C[C@H]3C[C@H]2CO3)c([N+](=O)[O-])c1 | true | CC(C)C1CCC(C2CC3CCC2C3)C(C(C)C)C1 | c1ccc(N2CC3CC2CO3)cc1 | 264.237 | 65.5467 | 1.2705 | 5 | 1 |
CCOC(=O)COCCN1CCCC[C@H]1C(F)(F)CN | 2,185,148,916 | DCJGZENBVSXALA-NSHDSACASA-N | 294.342 | 1.015 | 0 | 10 | CDAE | null | CCOC(=O)COCCN1CCCC[C@H]1C(F)(F)CN | true | CCCC(C)CCCCC1CCCCC1C(C)(C)CC | C1CCNCC1 | 294.342 | 70.6654 | 1.0146 | 5 | 1 |
O=S1(=O)CCC[C@](O)([C@@H]2C[C@H]3[C@@H](C2)C3(F)F)C1 | 2,000,041,632 | NCFNMNIXXXFRJF-UTINFBMNSA-N | 266.309 | 1.217 | 0 | 10 | CDAE | null | O=S1(=O)CCC[C@](O)([C@H]2C[C@@H]3[C@H](C2)C3(F)F)C1 | false | CC1(C)CCCC(C)(C2CC3C(C2)C3(C)C)C1 | O=S1(=O)CCCC(C2CC3CC3C2)C1 | 266.309 | 57.4886 | 1.2174 | 3 | 1 |
O=C1CSC(N2CC[C@H]([C@@H]3CCCCO3)C2)=N1 | 1,947,547,865 | SULVSXWXUJXOAX-UWVGGRQHSA-N | 254.355 | 1.507 | 0 | 10 | CDAE | null | O=C1CSC(N2CC[C@H]([C@@H]3CCCCO3)C2)=N1 | true | CC1CCC(C2CCC(C3CCCCC3)C2)C1 | O=C1CSC(N2CCC(C3CCCCO3)C2)=N1 | 254.355 | 68.171 | 1.5068 | 4 | 0 |
C[C@H]1CCC[C@H](NC(=O)N=c2cc[nH]cc2C(N)=S)C1 | 2,186,615,433 | DVIHKGJOKDVACV-UWVGGRQHSA-N | 292.408 | 1.838 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@H](NC(=O)N=c2cc[nH]cc2C(N)=S)C1 | true | CC1CCCC(CC(C)CC2CCCCC2C(C)C)C1 | O=C(N=c1cc[nH]cc1)NC1CCCCC1 | 292.408 | 82.1948 | 1.8379 | 2 | 3 |
CCNCC1(CS(=O)(=O)N(C)[C@@H]2CC[C@@H]2C)CC1 | 2,261,230,020 | LZMFGEUEXJXZIY-NWDGAFQWSA-N | 274.43 | 1.436 | 0 | 10 | CDAE | null | CCNCC1(CS(=O)(=O)N(C)[C@@H]2CC[C@@H]2C)CC1 | true | CCCCC1(CC(C)(C)C(C)C2CCC2C)CC1 | O=S(=O)(CC1CC1)NC1CCC1 | 274.43 | 73.9465 | 1.4362 | 3 | 1 |
CC(C)c1ncc(N)c(C(=O)N[C@H]2C[C@H]2C2CC2)n1 | 716,989,321 | NHSKGZYJBUILBD-ONGXEEELSA-N | 260.341 | 1.711 | 0 | 10 | CDAE | null | CC(C)c1ncc(N)c(C(=O)N[C@H]2C[C@H]2C2CC2)n1 | true | CC(C)C1CCC(C)C(C(C)CC2CC2C2CC2)C1 | O=C(NC1CC1C1CC1)c1ccncn1 | 260.341 | 72.6186 | 1.7105 | 4 | 2 |
COc1cnn(C(C)C)c1[C@H](O)[C@@](C)(N)CC(F)F | 2,118,478,252 | MQUFUQSVHKFBDY-RYUDHWBXSA-N | 277.315 | 1.879 | 0 | 10 | CDAE | null | COc1cnn(C(C)C)c1[C@H](O)[C@@](C)(N)CC(F)F | true | CCC1CCC(C(C)C)C1C(C)C(C)(C)CC(C)C | c1cn[nH]c1 | 277.315 | 67.3372 | 1.8786 | 5 | 2 |
COC(=O)C[C@H](C)C(=O)N1CCC[C@@H](C(F)(F)F)C1 | 176,912,662 | YVHUYYIVRRCTBN-DTWKUNHWSA-N | 281.274 | 1.987 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)C(=O)N1CCC[C@@H](C(F)(F)F)C1 | true | CCC(C)CC(C)C(C)C1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 281.274 | 61.156 | 1.9865 | 3 | 0 |
O=C(O)C1(N[C@]23COC[C@H](C2)C3)CCSCC1 | 2,305,389,723 | WVCQCJZHULILTE-HOMQSWHASA-N | 257.355 | 1.105 | 0 | 10 | CDAE | null | O=C(O)C1(N[C@]23COC[C@H](C2)C3)CCSCC1 | true | CC(C)C1(CC23CCCC(C2)C3)CCCCC1 | C1CC(NC23COCC(C2)C3)CCS1 | 257.355 | 66.3355 | 1.1054 | 4 | 2 |
NC1(CCCN2C(=O)CN(C3CC3)C2=O)CCC1 | 2,084,975,564 | JEUPURVMPXAJSC-UHFFFAOYSA-N | 251.33 | 1.075 | 0 | 10 | CDAE | null | NC1(CCCN2C(=O)CN(C3CC3)C2=O)CCC1 | true | CC1CC(C2CC2)C(C)C1CCCC1(C)CCC1 | O=C1CN(C2CC2)C(=O)N1CCCC1CCC1 | 251.33 | 66.8404 | 1.0746 | 3 | 1 |
CCc1nc(O)cc(O[C@H](CN)CC(F)(F)F)n1 | 2,055,503,895 | AQGXRVBZGNXULR-LURJTMIESA-N | 265.235 | 1.403 | 0 | 10 | CDAE | null | CCc1nc(O)cc(O[C@H](CN)CC(F)(F)F)n1 | true | CCC1CC(C)CC(CC(CC)CC(C)(C)C)C1 | c1cncnc1 | 265.235 | 57.2172 | 1.4031 | 5 | 2 |
CCCS(=O)(=O)N(C)N[C@@H]1CCCc2occc21 | 2,317,436,373 | FXDZPXPQWVKGOC-LLVKDONJSA-N | 272.37 | 1.833 | 0 | 10 | CDAE | null | CCCS(=O)(=O)N(C)N[C@@H]1CCCc2occc21 | true | CCCC(C)(C)C(C)CC1CCCC2CCCC21 | c1cc2c(o1)CCCC2 | 272.37 | 69.3635 | 1.8332 | 4 | 1 |
O=S1(=O)CCCC[C@@H]1c1nnc(CCCNC2CC2)o1 | 169,163,184 | CBJIYPHBBSQXCJ-LLVKDONJSA-N | 299.396 | 1.394 | 0 | 10 | CDAE | null | O=S1(=O)CCCC[C@@H]1c1nnc(CCCNC2CC2)o1 | true | CC1(C)CCCCC1C1CCC(CCCCC2CC2)C1 | O=S1(=O)CCCCC1c1nnc(CCCNC2CC2)o1 | 299.396 | 74.0225 | 1.394 | 6 | 1 |
CSC1(C(=O)O)CN(Cc2cncn2C(C)C)C1 | 2,315,338,710 | LAQJEKSWNFKHKE-UHFFFAOYSA-N | 269.37 | 1.466 | 0 | 10 | CDAE | null | CSC1(C(=O)O)CN(Cc2cncn2C(C)C)C1 | true | CCC1(C(C)C)CC(CC2CCCC2C(C)C)C1 | c1ncc(CN2CCC2)[nH]1 | 269.37 | 71.7708 | 1.466 | 5 | 1 |
NCCc1ccccc1OCCN1C[C@@H]2CC[C@H](C1)O2 | 2,235,230,563 | JTPAUDYXFOCQCR-GASCZTMLSA-N | 276.38 | 1.43 | 0 | 10 | CDAE | null | NCCc1ccccc1OCCN1C[C@H]2CC[C@@H](C1)O2 | false | CCCC1CCCCC1CCCC1CC2CCC(C1)C2 | c1ccc(OCCN2CC3CCC(C2)O3)cc1 | 276.38 | 79.0304 | 1.4298 | 4 | 1 |
C[C@H](N)COCC(=O)N(C)C[C@H](C)C(F)(F)F | 2,009,607,558 | PSDPSDCJTFYLCC-YUMQZZPRSA-N | 256.268 | 1.007 | 0 | 10 | CDAE | null | C[C@H](N)COCC(=O)N(C)C[C@H](C)C(F)(F)F | true | CC(C)CCCC(C)C(C)CC(C)C(C)(C)C | 256.268 | 57.3244 | 1.007 | 3 | 1 | |
COCc1ccc(CN(C)C(=O)[C@@H]2CC=CCN2)s1 | 2,352,333,274 | DBYDYWPTUHITEM-ZDUSSCGKSA-N | 280.393 | 1.771 | 0 | 10 | CDAE | null | COCc1ccc(CN(C)C(=O)[C@@H]2CC=CCN2)s1 | true | CCCC1CCC(CC(C)C(C)C2CCCCC2)C1 | O=C(NCc1cccs1)C1CC=CCN1 | 280.393 | 77.0537 | 1.771 | 4 | 1 |
CCc1cnc(CNC[C@@H]2COC(C)(C)O2)nc1 | 2,066,962,412 | QWKBWAQFTFLNDU-LLVKDONJSA-N | 251.33 | 1.28 | 0 | 10 | CDAE | null | CCc1cnc(CNC[C@@H]2COC(C)(C)O2)nc1 | true | CCC1CCC(CCCC2CCC(C)(C)C2)CC1 | c1cnc(CNCC2COCO2)nc1 | 251.33 | 68.0207 | 1.2801 | 5 | 1 |
CC[C@H]1CCC[C@@H](CN2CCOCC23CNC3)C1 | 2,048,711,688 | UULRJQRBOFPTSR-UONOGXRCSA-N | 252.402 | 1.877 | 0 | 10 | CDAE | null | CC[C@H]1CCC[C@@H](CN2CCOCC23CNC3)C1 | true | CCC1CCCC(CC2CCCCC23CCC3)C1 | C1CCC(CN2CCOCC23CNC3)CC1 | 252.402 | 73.7317 | 1.877 | 3 | 1 |
CC[C@H](CN(C)C)NC(=O)c1cc(N)c(C)c(F)c1 | 2,090,334,095 | NZUUHLUGRIEIOW-LLVKDONJSA-N | 267.348 | 1.786 | 0 | 10 | CDAE | null | CC[C@H](CN(C)C)NC(=O)c1cc(N)c(C)c(F)c1 | true | CCC(CC(C)C)CC(C)C1CC(C)C(C)C(C)C1 | c1ccccc1 | 267.348 | 75.6486 | 1.78632 | 3 | 2 |
CC[C@@H](NC(=O)[C@@H]1CCNC[C@@H]1C)C(F)(F)F | 2,005,828,661 | WVBFOIQEJNXQNE-DJLDLDEBSA-N | 252.28 | 1.689 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)[C@@H]1CCNC[C@@H]1C)C(F)(F)F | true | CCC(CC(C)C1CCCCC1C)C(C)(C)C | C1CCNCC1 | 252.28 | 58.4174 | 1.6891 | 2 | 2 |
Cc1c(F)ccc(C(=O)[C@]2(O)CCOC[C@@H]2N)c1Cl | 2,227,332,407 | BXFBGHSDKCHSPB-GWCFXTLKSA-N | 287.718 | 1.449 | 0 | 10 | CDAE | null | Cc1c(F)ccc(C(=O)[C@]2(O)CCOC[C@@H]2N)c1Cl | true | CC1CCC(C(C)C2(C)CCCCC2C)C(C)C1C | O=C(c1ccccc1)C1CCOCC1 | 287.718 | 68.8387 | 1.44892 | 4 | 2 |
CN[C@H](C[C@@H]1C[C@@H]1COC)[C@H](O)[C@H]1CCSC1 | 2,015,861,279 | GQXWQHRPWCOUBL-KIJLLGNVSA-N | 259.415 | 1.361 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1C[C@@H]1COC)[C@H](O)[C@H]1CCSC1 | true | CCCC1CC1CC(CC)C(C)C1CCCC1 | C(CC1CC1)CC1CCSC1 | 259.415 | 72.3765 | 1.361 | 4 | 2 |
CCOC(=O)[C@](N)(CC)CCCn1cc(OC)cn1 | 2,087,818,262 | WMJRFDPECYCJLG-ZDUSSCGKSA-N | 269.345 | 1.343 | 0 | 10 | CDAE | null | CCOC(=O)[C@](N)(CC)CCCn1cc(OC)cn1 | true | CCCC(C)C(C)(CC)CCCC1CCC(CC)C1 | c1cn[nH]c1 | 269.345 | 71.8554 | 1.3425 | 6 | 1 |
O=C(COC1CCC1)NC[C@@H]1CNC[C@H]1C(F)(F)F | 2,106,968,070 | SPKFOLNRBYDWFP-WCBMZHEXSA-N | 280.29 | 1.07 | 0 | 10 | CDAE | null | O=C(COC1CCC1)NC[C@@H]1CNC[C@H]1C(F)(F)F | true | CC(CCC1CCC1)CCC1CCCC1C(C)(C)C | O=C(COC1CCC1)NCC1CCNC1 | 280.29 | 62.5054 | 1.0696 | 3 | 2 |
C[C@]1(C(F)(F)F)CN(C[C@H]2CCC3(CC3)N2)CCO1 | 2,224,890,751 | YNBKLHWPNGUSMB-GHMZBOCLSA-N | 278.318 | 1.924 | 0 | 10 | CDAE | null | C[C@]1(C(F)(F)F)CN(C[C@H]2CCC3(CC3)N2)CCO1 | true | CC(C)(C)C1(C)CCCC(CC2CCC3(CC3)C2)C1 | C1CN(CC2CCC3(CC3)N2)CCO1 | 278.318 | 64.9747 | 1.9242 | 3 | 1 |
C[C@@H]1C[C@](CN)(N2C[C@@H]3CCCCN3C[C@H]2C)CCO1 | 252,127,667 | LPRTXVZUGAJNHU-LVQVYYBASA-N | 281.444 | 1.441 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](CN)(N2C[C@@H]3CCCCN3C[C@H]2C)CCO1 | true | CCC1(C2CC3CCCCC3CC2C)CCCC(C)C1 | C1CCN2CCN(C3CCOCC3)CC2C1 | 281.444 | 81.8134 | 1.4414 | 4 | 1 |
CCN=c1cc(C)nc(N(C[C@@H]2CCOC2)C2CC2)[nH]1 | 2,170,121,222 | HGDNNIJGHYYDRG-LBPRGKRZSA-N | 276.384 | 1.644 | 0 | 10 | CDAE | null | CCN=c1cc(C)nc(N(C[C@@H]2CCOC2)C2CC2)[nH]1 | true | CCCC1CC(C)CC(C(CC2CCCC2)C2CC2)C1 | N=c1ccnc(N(CC2CCOC2)C2CC2)[nH]1 | 276.384 | 78.7227 | 1.64402 | 4 | 1 |
COCCCCCC(=O)[C@H](OC)C1CCNCC1 | 2,075,838,605 | JWJYLOHMJTZBNC-CQSZACIVSA-N | 257.374 | 1.777 | 0 | 10 | CDAE | null | COCCCCCC(=O)[C@H](OC)C1CCNCC1 | true | CCCCCCCC(C)C(CC)C1CCCCC1 | C1CCNCC1 | 257.374 | 71.7417 | 1.7769 | 4 | 1 |
O[C@@H]1CCC[C@H](COC[C@H]2NCC23CCOCC3)C1 | 2,352,892,069 | RSAFQFYSKXGVNN-BFHYXJOUSA-N | 269.385 | 1.323 | 0 | 10 | CDAE | null | O[C@@H]1CCC[C@H](COC[C@H]2NCC23CCOCC3)C1 | true | CC1CCCC(CCCC2CCC23CCCCC3)C1 | C1CCC(COCC2NCC23CCOCC3)CC1 | 269.385 | 73.0605 | 1.3227 | 4 | 2 |
CO[C@@H]1[C@@H]2C[C@@H]3[C@@H]1N(CC1(N)CC(C(F)F)C1)C[C@@H]3C2 | 2,153,177,067 | VCDKYSJEHGOCFE-FMISGJDSSA-N | 286.366 | 1.714 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H]2C[C@H]3CN(CC4(N)CC(C(F)F)C4)[C@H]1[C@H]3C2 | false | CCC1C2CC3CC(CC4(C)CC(C(C)C)C4)C1C3C2 | C1CC(CN2CC3CC4CC3C2C4)C1 | 286.366 | 71.5084 | 1.7142 | 3 | 1 |
COCC[C@@H](Nc1ncc2nc(C)sc2n1)C(=O)O | 2,132,497,029 | ZOOMEOUYYLAYGA-SSDOTTSWSA-N | 282.325 | 1.296 | 0 | 10 | CDAE | null | COCC[C@@H](Nc1ncc2nc(C)sc2n1)C(=O)O | true | CCCCC(CC1CCC2CC(C)CC2C1)C(C)C | c1ncc2ncsc2n1 | 282.325 | 71.4865 | 1.29632 | 7 | 2 |
CCN(C)C1CCN(CC[C@H]2CCS(=O)(=O)C2)CC1 | 2,114,843,224 | DNCITMZXGVXGSX-ZDUSSCGKSA-N | 288.457 | 1.227 | 0 | 10 | CDAE | null | CCN(C)C1CCN(CC[C@H]2CCS(=O)(=O)C2)CC1 | true | CCC(C)C1CCC(CCC2CCC(C)(C)C2)CC1 | O=S1(=O)CCC(CCN2CCCCC2)C1 | 288.457 | 79.1438 | 1.2273 | 4 | 0 |
CCN[C@@H]1COC[C@@H]1CN1CCC[C@H]([C@H]2CCCO2)C1 | 2,171,572,252 | VNVMEBRVMCRHEK-CAOSSQGBSA-N | 282.428 | 1.502 | 0 | 10 | CDAE | null | CCN[C@@H]1COC[C@@H]1CN1CCC[C@H]([C@H]2CCCO2)C1 | true | CCCC1CCCC1CC1CCCC(C2CCCC2)C1 | C1COC(C2CCCN(CC3CCOC3)C2)C1 | 282.428 | 79.9117 | 1.5019 | 4 | 1 |
NC[C@](OC1CC(CF)C1)(C(=O)O)c1ccccc1 | 1,890,784,866 | MSKRXOIRINVNAY-MMWSSPAHSA-N | 267.3 | 1.69 | 0 | 10 | CDAE | null | NC[C@](OC1CC(CF)C1)(C(=O)O)c1ccccc1 | true | CCC1CC(CC(CC)(C(C)C)C2CCCCC2)C1 | c1ccc(COC2CCC2)cc1 | 267.3 | 68.3822 | 1.6899 | 3 | 2 |
O=C(N[C@H]1CC[C@H]2C[C@H]1CN2)[C@@]12CC[C@@](CF)(C1)OC2 | 2,290,508,116 | KHEWURDPPYHXKU-YLXLXVFQSA-N | 282.359 | 1.152 | 0 | 10 | CDAE | null | O=C(N[C@H]1CC[C@H]2C[C@H]1CN2)[C@@]12CC[C@@](CF)(C1)OC2 | true | CCC12CCC(C(C)CC3CCC4CCC3C4)(CC1)C2 | O=C(NC1CCC2CC1CN2)C12CCC(C1)OC2 | 282.359 | 72.0044 | 1.1519 | 3 | 2 |
O=C(c1nccc2cccnc12)N1CC(n2ccnc2)C1 | 1,146,995,844 | NYOYZMHRWBMQMV-UHFFFAOYSA-N | 279.303 | 1.523 | 0 | 10 | CDAE | null | O=C(c1nccc2cccnc12)N1CC(n2ccnc2)C1 | true | CC(C1CC(C2CCCC2)C1)C1CCCC2CCCCC21 | O=C(c1nccc2cccnc12)N1CC(n2ccnc2)C1 | 279.303 | 76.7055 | 1.5234 | 5 | 0 |
CC[C@H]1[C@@H](C(=O)O)CCN1C(=O)N(CC(C)C)OC | 2,090,203,831 | XRLWZYUYPRYADD-QWRGUYRKSA-N | 272.345 | 1.811 | 0 | 10 | CDAE | null | CC[C@H]1[C@@H](C(=O)O)CCN1C(=O)N(CC(C)C)OC | true | CCC(CC(C)C)C(C)C1CCC(C(C)C)C1CC | C1CCNC1 | 272.345 | 70.4768 | 1.8109 | 3 | 1 |
CC(C)(C)[C@H](O)CN1CCN([C@@H]2C=CCC2)CC1 | 2,081,584,918 | BGZFQPAWBPFVLQ-ZIAGYGMSSA-N | 252.402 | 1.73 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](O)CN1CCN([C@@H]2C=CCC2)CC1 | true | CC(CC1CCC(C2CCCC2)CC1)C(C)(C)C | C1=CC(N2CCNCC2)CC1 | 252.402 | 75.6368 | 1.7296 | 3 | 1 |
CCC(CC)NC(=O)N1CCC(NCCOC)CC1 | 516,301,714 | YQHCHCJWGRMLBO-UHFFFAOYSA-N | 271.405 | 1.585 | 0 | 10 | CDAE | null | CCC(CC)NC(=O)N1CCC(NCCOC)CC1 | true | CCCCCC1CCC(C(C)CC(CC)CC)CC1 | C1CCNCC1 | 271.405 | 77.3754 | 1.585 | 3 | 2 |
CSC[C@H]1C[C@@H](NCc2nc(C(=O)O)co2)C1 | 2,004,096,656 | HDUNDJLKETUHQN-OCAPTIKFSA-N | 256.327 | 1.604 | 0 | 10 | CDAE | null | CSC[C@H]1C[C@@H](NCc2nc(C(=O)O)co2)C1 | true | CCCC1CC(CCC2CCC(C(C)C)C2)C1 | c1coc(CNC2CCC2)n1 | 256.327 | 65.196 | 1.604 | 5 | 2 |
C[C@@H]1CCC(F)(F)CN1[C@H]1CC[C@](N)(C(=O)O)C1 | 2,029,304,588 | OSNUTWZUCIQYJO-WCABBAIRSA-N | 262.3 | 1.441 | 0 | 10 | CDAE | null | C[C@@H]1CCC(F)(F)CN1[C@H]1CC[C@](N)(C(=O)O)C1 | true | CC1CCC(C)(C)CC1C1CCC(C)(C(C)C)C1 | C1CCN(C2CCCC2)CC1 | 262.3 | 62.5422 | 1.4406 | 3 | 2 |
C[C@@H]1CN([C@H](C)C2CCNCC2)CC[C@H]1CCO | 2,052,464,146 | YFYFFIVCLMZJLT-MCIONIFRSA-N | 254.418 | 1.715 | 0 | 10 | CDAE | null | C[C@@H]1CN([C@H](C)C2CCNCC2)CC[C@H]1CCO | true | CCCC1CCC(C(C)C2CCCCC2)CC1C | C1CCN(CC2CCNCC2)CC1 | 254.418 | 75.6025 | 1.7149 | 3 | 2 |
CC(C)c1nnc([C@H](O)c2nnn3c2CCCC3)s1 | 2,273,617,541 | IHXHLCJADBFOFS-SNVBAGLBSA-N | 279.369 | 1.671 | 0 | 10 | CDAE | null | CC(C)c1nnc([C@H](O)c2nnn3c2CCCC3)s1 | true | CC(C)C1CCC(C(C)C2CCC3CCCCC32)C1 | c1nnc(Cc2nnn3c2CCCC3)s1 | 279.369 | 71.0198 | 1.671 | 7 | 1 |
CCOCCN1C(=O)[C@@H](C(C)C)NC(=O)C12CCCCC2 | 85,717,660 | CRWPTZCAFAZICD-CYBMUJFWSA-N | 296.411 | 1.709 | 0 | 10 | CDAE | null | CCOCCN1C(=O)[C@@H](C(C)C)NC(=O)C12CCCCC2 | true | CCCCCC1C(C)C(C(C)C)CC(C)C12CCCCC2 | O=C1CNC(=O)C2(CCCCC2)N1 | 296.411 | 80.7907 | 1.7088 | 3 | 1 |
CNc1cncc(C(=O)NCc2cccc(F)c2C)n1 | 2,202,787,990 | FPLGQJJRIZLSQA-UHFFFAOYSA-N | 274.299 | 1.896 | 0 | 10 | CDAE | null | CNc1cncc(C(=O)NCc2cccc(F)c2C)n1 | true | CCC1CCCC(C(C)CCC2CCCC(C)C2C)C1 | O=C(NCc1ccccc1)c1cnccn1 | 274.299 | 73.8859 | 1.89582 | 4 | 2 |
Cc1ccncc1CN(C)C(=O)c1cccc(O)n1 | 334,501,119 | HGTAGYHCGBYHAF-UHFFFAOYSA-N | 257.293 | 1.763 | 0 | 10 | CDAE | null | Cc1ccncc1CN(C)C(=O)c1cccc(O)n1 | true | CC1CCCC(C(C)C(C)CC2CCCCC2C)C1 | O=C(NCc1cccnc1)c1ccccn1 | 257.293 | 70.6733 | 1.76282 | 4 | 1 |
CN1CC2(CCN(C[C@H]3CCC[C@@H]4NCC[C@H]34)C2)C1 | 2,333,807,414 | ZZHYEHUDYZDPCZ-KFWWJZLASA-N | 263.429 | 1.402 | 0 | 10 | CDAE | null | CN1CC2(CCN(C[C@H]3CCC[C@@H]4NCC[C@H]34)C2)C1 | true | CC1CC2(CCC(CC3CCCC4CCCC43)C2)C1 | C1CC(CN2CCC3(CNC3)C2)C2CCNC2C1 | 263.429 | 78.2257 | 1.4021 | 3 | 1 |
COC1(C(F)F)CC(NC2=N[C@H](C)CS2)C1 | 1,902,671,475 | JLBOMLGEGUQHQL-AFKSGGFBSA-N | 250.314 | 1.88 | 0 | 10 | CDAE | null | COC1(C(F)F)CC(NC2=N[C@H](C)CS2)C1 | true | CCC1(C(C)C)CC(CC2CCC(C)C2)C1 | C1CC(NC2=NCCS2)C1 | 250.314 | 61.2567 | 1.88 | 4 | 1 |
CN([C@@H]1CO[C@H](C2CC2)C1)[C@H]1COC(C)(C)[C@H]1O | 2,076,429,300 | ZSUSEUCXZOHKDA-CYDGBPFRSA-N | 255.358 | 1.024 | 0 | 10 | CDAE | null | CN([C@@H]1CO[C@H](C2CC2)C1)[C@H]1COC(C)(C)[C@H]1O | true | CC(C1CCC(C2CC2)C1)C1CCC(C)(C)C1C | C1CC(NC2COC(C3CC3)C2)CO1 | 255.358 | 68.4578 | 1.024 | 4 | 1 |
Cc1cc(N[C@](C)(CC(F)F)C(=O)O)n2ncnc2c1 | 2,175,081,550 | GWDHLPMVIVWNTD-GFCCVEGCSA-N | 284.266 | 1.948 | 0 | 10 | CDAE | null | Cc1cc(N[C@](C)(CC(F)F)C(=O)O)n2ncnc2c1 | true | CC(C)CC(C)(CC1CC(C)CC2CCCC21)C(C)C | c1ccn2ncnc2c1 | 284.266 | 68.0085 | 1.94812 | 5 | 2 |
O=C(O)Cc1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@H]([C@H]43)[C@@H]52)s1 | 2,143,308,627 | CVNJTECDLLIHQA-KCWNRFLPSA-N | 275.373 | 1.975 | 0 | 10 | CDAE | null | O=C(O)Cc1ccc(CN[C@H]2[C@@H]3[C@@H]4C[C@H]5[C@@H]([C@@H]43)[C@@H]52)s1 | false | CC(C)CC1CCC(CCC2C3C4CC5C2C5C43)C1 | c1csc(CNC2C3C4CC5C2C5C43)c1 | 275.373 | 71.8435 | 1.9751 | 3 | 2 |
O=S1(=O)[C@H]2CC[C@H]1CC(N[C@H]1C[C@H]3CCCN(C1)C3)C2 | 724,315,313 | VRGSVAGIUHKDID-UNQGMJICSA-N | 298.452 | 1.169 | 0 | 10 | CDAE | null | O=S1(=O)[C@H]2CC[C@H]1CC(N[C@H]1C[C@H]3CCCN(C3)C1)C2 | false | CC1(C)C2CCC1CC(CC1CC3CCCC(C3)C1)C2 | O=S1(=O)C2CCC1CC(NC1CC3CCCN(C3)C1)C2 | 298.452 | 79.4565 | 1.1685 | 4 | 1 |
O=S(=O)(c1ccoc1)N1CCc2cc(Cl)nnc2C1 | 827,833,371 | ZSNCJYCAYWCFKS-UHFFFAOYSA-N | 299.739 | 1.47 | 0 | 10 | CDAE | null | O=S(=O)(c1ccoc1)N1CCc2cc(Cl)nnc2C1 | true | CC1CCC2CC(C(C)(C)C3CCCC3)CCC2C1 | O=S(=O)(c1ccoc1)N1CCc2ccnnc2C1 | 299.739 | 67.0498 | 1.47 | 5 | 0 |
CC[C@](O)(COC[C@@H]1[C@H]2CN[C@H]1C2)C(F)(F)F | 2,024,086,653 | OZZJEDOYXBUOAD-IMSYWVGJSA-N | 253.264 | 1.314 | 0 | 10 | CDAE | null | CC[C@](O)(COC[C@@H]1[C@H]2CN[C@H]1C2)C(F)(F)F | true | CCC(C)(CCCC1C2CCC1C2)C(C)(C)C | C1NC2CC1C2 | 253.264 | 55.5025 | 1.3143 | 3 | 2 |
CCn1cc(C(=O)NCCNC(=O)[C@H](C)C2CC2)c(C)n1 | 1,575,000,375 | CYJPSCWQEPYRGQ-SNVBAGLBSA-N | 292.383 | 1.104 | 0 | 10 | CDAE | null | CCn1cc(C(=O)NCCNC(=O)[C@H](C)C2CC2)c(C)n1 | true | CCC1CC(C)C(C(C)CCCCC(C)C(C)C2CC2)C1 | O=C(CC1CC1)NCCNC(=O)c1cn[nH]c1 | 292.383 | 79.8689 | 1.10352 | 4 | 2 |
CO[C@@H]1CC[C@H]1N(C)C(=O)NC1(C(=O)O)CC(C)(C)C1 | 2,150,480,810 | HESXPBRBVHAMEI-NXEZZACHSA-N | 284.356 | 1.449 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1N(C)C(=O)NC1(C(=O)O)CC(C)(C)C1 | true | CCC1CCC1C(C)C(C)CC1(C(C)C)CC(C)(C)C1 | O=C(NC1CCC1)NC1CCC1 | 284.356 | 73.4955 | 1.4486 | 3 | 2 |
COc1ncc([C@@H](OCCCN)c2sncc2C)cn1 | 2,294,561,770 | ILULKPUDQJBVDM-LLVKDONJSA-N | 294.38 | 1.705 | 0 | 10 | CDAE | null | COc1ncc([C@@H](OCCCN)c2sncc2C)cn1 | true | CCCCCC(C1CCC(CC)CC1)C1CCCC1C | c1ncc(Cc2ccns2)cn1 | 294.38 | 76.9014 | 1.70492 | 7 | 1 |
C[C@@H]1SCC[C@H]1N[C@@]1(C(=O)O)C[C@@H]2C[C@H]1C[C@@H]2N | 2,324,104,209 | ZQVVUZPLAUZQBU-CRCBIBMCSA-N | 270.398 | 1.051 | 0 | 10 | CDAE | null | C[C@@H]1SCC[C@H]1N[C@@]1(C(=O)O)C[C@@H]2C[C@H]1C[C@@H]2N | true | CC1CCCC1CC1(C(C)C)CC2CC1CC2C | C1CC(NC2CC3CCC2C3)CS1 | 270.398 | 72.6339 | 1.0506 | 4 | 3 |
NC[C@@H]1CC[C@H]1CN1CCN([C@@H]2CCSC2)CC1 | 2,051,712,551 | ZBRKLAZSVSOXSE-MELADBBJSA-N | 269.458 | 1.094 | 0 | 10 | CDAE | null | NC[C@@H]1CC[C@H]1CN1CCN([C@@H]2CCSC2)CC1 | true | CCC1CCC1CC1CCC(C2CCCC2)CC1 | C1CC(CN2CCN(C3CCSC3)CC2)C1 | 269.458 | 79.0114 | 1.0944 | 4 | 1 |
C[C@H]1C[C@H](C(=O)N2C[C@H](CN)OCC2(C)C)C[C@@H](C)O1 | 2,167,536,719 | YMOKFRKRRHROFM-RNJOBUHISA-N | 284.4 | 1.155 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C(=O)N2C[C@H](CN)OCC2(C)C)C[C@H](C)O1 | false | CCC1CCC(C)(C)C(C(C)C2CC(C)CC(C)C2)C1 | O=C(C1CCOCC1)N1CCOCC1 | 284.4 | 77.3194 | 1.1547 | 4 | 1 |
CCc1c(C)nn(C2(C(=O)O)CCN(C)CC2)c1C | 2,088,730,010 | MUHMVDOAVMTLMO-UHFFFAOYSA-N | 265.357 | 1.568 | 0 | 10 | CDAE | null | CCc1c(C)nn(C2(C(=O)O)CCN(C)CC2)c1C | true | CCC1C(C)CC(C2(C(C)C)CCC(C)CC2)C1C | c1cnn(C2CCNCC2)c1 | 265.357 | 73.4198 | 1.56784 | 4 | 1 |
C[C@@H]1C[C@H](NCCO[C@@H]2CC2(F)F)CC[C@H]1C(=O)O | 902,478,986 | ZBFXJRBOTCYNBD-GWOFURMSSA-N | 277.311 | 1.89 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](NCCO[C@@H]2CC2(F)F)CC[C@H]1C(=O)O | true | CC(C)C1CCC(CCCCC2CC2(C)C)CC1C | C1CCC(NCCOC2CC2)CC1 | 277.311 | 65.2355 | 1.8896 | 3 | 2 |
C[C@H](NC(=O)c1cccnc1Cl)[C@@H]1C[C@@H]1C(=O)O | 2,054,523,124 | MEXBRJXOMZSMRC-XVYDVKMFSA-N | 268.7 | 1.574 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1cccnc1Cl)[C@@H]1C[C@@H]1C(=O)O | true | CC(C)C1CC1C(C)CC(C)C1CCCCC1C | O=C(NCC1CC1)c1cccnc1 | 268.7 | 65.408 | 1.574 | 3 | 2 |
CCC[C@H]1NC(=O)[C@@H](C)N(Cc2nocc2CC)C1=O | 2,200,813,932 | HRQZRMUOJZGWIO-MWLCHTKSSA-N | 279.34 | 1.253 | 0 | 10 | CDAE | null | CCC[C@H]1NC(=O)[C@@H](C)N(Cc2nocc2CC)C1=O | true | CCCC1CC(C)C(C)C(CC2CCCC2CC)C1C | O=C1CN(Cc2ccon2)C(=O)CN1 | 279.34 | 72.7317 | 1.2526 | 4 | 1 |
CC[C@H](COC(=O)C[C@H](CN)CC(C)C)N(C)C | 2,057,697,515 | JCNMHMVCRDCQGJ-CHWSQXEVSA-N | 258.406 | 1.881 | 0 | 10 | CDAE | null | CC[C@H](COC(=O)C[C@H](CN)CC(C)C)N(C)C | true | CCC(CC(C)C)CC(C)CCC(CC)C(C)C | 258.406 | 75.3414 | 1.8809 | 4 | 1 | |
C[C@@H]1[C@H](CC(=O)O)CCN1C(=O)N1CC=CC1(C)C | 1,914,245,561 | DOLLWFXKJRFKQD-MNOVXSKESA-N | 266.341 | 1.942 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](CC(=O)O)CCN1C(=O)N1CC=CC1(C)C | true | CC(C)CC1CCC(C(C)C2CCCC2(C)C)C1C | O=C(N1CC=CC1)N1CCCC1 | 266.341 | 71.8488 | 1.9419 | 2 | 1 |
OCCn1nnnc1SC[C@@H]1C[C@H]1C1CCCCC1 | 2,135,474,467 | SBAIXXWDUJEOKW-RYUDHWBXSA-N | 282.413 | 1.974 | 0 | 10 | CDAE | null | OCCn1nnnc1SC[C@@H]1C[C@H]1C1CCCCC1 | true | CCCC1CCCC1CCC1CC1C1CCCCC1 | C1CCC(C2CC2CSc2nnn[nH]2)CC1 | 282.413 | 73.7988 | 1.9739 | 6 | 1 |
O=C(COC[C@H]1CNC[C@H]1C(F)(F)F)N1CCCCC1 | 2,163,352,786 | INVPAEIIOVLHAZ-GHMZBOCLSA-N | 294.317 | 1.413 | 0 | 10 | CDAE | null | O=C(COC[C@H]1CNC[C@H]1C(F)(F)F)N1CCCCC1 | true | CC(CCCC1CCCC1C(C)(C)C)C1CCCCC1 | O=C(COCC1CCNC1)N1CCCCC1 | 294.317 | 67.1547 | 1.4134 | 3 | 1 |
CC1(C)CN[C@H](CC(=O)N[C@H]2CCCSC2)C1 | 1,945,439,460 | NRAIAQQPLAOPSH-WDEREUQCSA-N | 256.415 | 1.776 | 0 | 10 | CDAE | null | CC1(C)CN[C@H](CC(=O)N[C@H]2CCCSC2)C1 | true | CC(CC1CCCCC1)CC1CCC(C)(C)C1 | O=C(CC1CCCN1)NC1CCCSC1 | 256.415 | 73.2954 | 1.7764 | 3 | 2 |
N[C@H](CC(F)(F)C(F)F)[C@@]1(O)CO[C@H]2C[C@@H]1C2 | 2,011,806,530 | GMXVKQWSEJKGDJ-JVZYCSMKSA-N | 257.227 | 1.144 | 0 | 10 | CDAE | null | N[C@H](CC(F)(F)C(F)F)[C@@]1(O)CO[C@H]2C[C@@H]1C2 | true | CC(C)C(C)(C)CC(C)C1(C)CCC2CC1C2 | C1CC2CC(C2)O1 | 257.227 | 50.9572 | 1.1441 | 3 | 2 |
O[C@H](C[C@@H]1COCCN1C[C@H]1CCCO1)c1ccco1 | 268,699,534 | UXMWOLHWGPCCED-MGPQQGTHSA-N | 281.352 | 1.583 | 0 | 10 | CDAE | null | O[C@H](C[C@@H]1COCCN1C[C@H]1CCCO1)c1ccco1 | true | CC(CC1CCCCC1CC1CCCC1)C1CCCC1 | c1coc(CCC2COCCN2CC2CCCO2)c1 | 281.352 | 73.4388 | 1.5829 | 5 | 1 |
CCCNc1ncc(C)cc1C(=O)N1C[C@@H](O)C[C@H]1C | 2,157,253,690 | XNGTZRLXQWWLLD-NEPJUHHUSA-N | 277.368 | 1.807 | 0 | 10 | CDAE | null | CCCNc1ncc(C)cc1C(=O)N1C[C@@H](O)C[C@H]1C | true | CCCCC1CCC(C)CC1C(C)C1CC(C)CC1C | O=C(c1cccnc1)N1CCCC1 | 277.368 | 78.877 | 1.80722 | 4 | 2 |
CC(C)N(C[C@H](C)N)C(=O)[C@@H]1C[C@H]1C(F)(F)F | 1,950,753,681 | KHGAJOMWVPEDDH-DJLDLDEBSA-N | 252.28 | 1.769 | 0 | 10 | CDAE | null | CC(C)N(C[C@H](C)N)C(=O)[C@@H]1C[C@H]1C(F)(F)F | true | CC(C)CC(C(C)C)C(C)C1CC1C(C)(C)C | C1CC1 | 252.28 | 58.1504 | 1.769 | 2 | 1 |
CN(C1CC1)[C@](C)(CNC(=O)OC(C)(C)C)C(=O)O | 1,893,016,161 | YWBOUDNTIFFYNN-CYBMUJFWSA-N | 272.345 | 1.449 | 0 | 10 | CDAE | null | CN(C1CC1)[C@](C)(CNC(=O)OC(C)(C)C)C(=O)O | true | CC(CCC(C)(C(C)C)C(C)C1CC1)CC(C)(C)C | C1CC1 | 272.345 | 71.0625 | 1.4486 | 4 | 2 |
C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)NCC2(C)CC2)CC1=O | 429,439,417 | DKXBGHYRQFIEEO-MXWKQRLJSA-N | 265.357 | 1.095 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)NCC2(C)CC2)CC1=O | true | CC(CCC1(C)CC1)CC1CC(C)C(C2CC2C)C1 | O=C(NCC1CC1)NC1CC(=O)N(C2CC2)C1 | 265.357 | 71.5624 | 1.095 | 2 | 2 |
CC[C@@H](C)[C@H](CN)N(C)C1CCN(C2CC2)CC1 | 2,029,090,403 | SANHHNXVQGUKKS-DOMZBBRYSA-N | 253.434 | 1.918 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](CN)N(C)C1CCN(C2CC2)CC1 | true | CCC(C)C(CC)C(C)C1CCC(C2CC2)CC1 | C1CCN(C2CC2)CC1 | 253.434 | 77.6774 | 1.9184 | 3 | 1 |
CCOC(=O)[C@H](c1ccco1)[C@H]1CN(C)CCN1C | 259,614,181 | GHCPMZCXXLSANB-YPMHNXCESA-N | 266.341 | 1.172 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](c1ccco1)[C@H]1CN(C)CCN1C | true | CCCC(C)C(C1CCCC1)C1CC(C)CCC1C | c1coc(CC2CNCCN2)c1 | 266.341 | 71.997 | 1.1721 | 5 | 0 |
Cc1cnc(SC2(C(=O)O)CCC(CN)CC2)[nH]1 | 2,326,988,552 | AFCVIIGINLCPEY-UHFFFAOYSA-N | 269.37 | 1.783 | 0 | 10 | CDAE | null | Cc1cnc(SC2(C(=O)O)CCC(CN)CC2)[nH]1 | true | CCC1CCC(CC2CCC(C)C2)(C(C)C)CC1 | c1c[nH]c(SC2CCCCC2)n1 | 269.37 | 70.5609 | 1.78252 | 4 | 3 |
Nc1cc(F)c(F)cc1N1CCC2(CC1)CNC(=O)C2 | 2,163,306,257 | LZIATFCHAQJWHR-UHFFFAOYSA-N | 281.306 | 1.654 | 0 | 10 | CDAE | null | Nc1cc(F)c(F)cc1N1CCC2(CC1)CNC(=O)C2 | true | CC1CCC2(CCC(C3CC(C)C(C)CC3C)CC2)C1 | O=C1CC2(CCN(c3ccccc3)CC2)CN1 | 281.306 | 72.2771 | 1.6535 | 3 | 2 |
CO[C@]1(C)CC[C@H](O)[C@H](OC[C@H]2O[C@H]3CC[C@H]2C3)C1 | 2,352,701,535 | QTOKQCFKZWCDQR-PKCACUDHSA-N | 270.369 | 1.889 | 0 | 10 | CDAE | null | CO[C@]1(C)CC[C@H](O)[C@H](OC[C@H]2O[C@H]3CC[C@H]2C3)C1 | true | CCC1(C)CCC(C)C(CCC2CC3CCC2C3)C1 | C1CCC(OCC2OC3CCC2C3)CC1 | 270.369 | 71.0138 | 1.889 | 4 | 1 |
CCO[C@H](CNC(=O)N1CC2CC1(C)C2)CN(C)C | 926,846,937 | KVGRATFURRRCRE-MBHSVXNSSA-N | 269.389 | 1.147 | 0 | 10 | CDAE | null | CCO[C@H](CNC(=O)N1CC2CC1(C)C2)CN(C)C | true | CCCC(CCC(C)C1CC2CC1(C)C2)CC(C)C | C1NC2CC1C2 | 269.389 | 75.2017 | 1.147 | 3 | 1 |
CCOC(=O)[C@@](C)(CN1C[C@H]2CCCC[C@H]2C1)NC | 311,894,771 | OYPKYEISQIEBQD-VNHYZAJKSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | CCOC(=O)[C@@](C)(CN1C[C@H]2CCCC[C@H]2C1)NC | true | CCCC(C)C(C)(CC)CC1CC2CCCCC2C1 | C1CCC2CNCC2C1 | 268.401 | 75.9857 | 1.6496 | 4 | 1 |
CCC1(C(=O)N2CCO[C@@H]3C[C@@H](O)C[C@H]32)CCCC1 | 2,128,894,268 | SIBDDOKTCUYSSE-YNEHKIRRSA-N | 267.369 | 1.708 | 0 | 10 | CDAE | null | CCC1(C(=O)N2CCO[C@@H]3C[C@@H](O)C[C@H]32)CCCC1 | true | CCC1(C(C)C2CCCC3CC(C)CC32)CCCC1 | O=C(C1CCCC1)N1CCOC2CCCC21 | 267.369 | 71.6738 | 1.7075 | 3 | 1 |
CC[C@H]1NC[C@]1(CC1[C@H](C)[C@H]1C)OCCC(=O)O | 2,262,275,971 | PNUAYEXXGPSKOG-FTUHBYGFSA-N | 255.358 | 1.89 | 0 | 10 | CDAE | null | CC[C@H]1NC[C@]1(CC1[C@H](C)[C@H]1C)OCCC(=O)O | true | CCC1CCC1(CCCC(C)C)CC1C(C)C1C | C1CC1CC1CNC1 | 255.358 | 69.4525 | 1.8904 | 3 | 2 |
CN(C[C@H]1C[C@@H]1C1CC1)C(=O)N(C)C1(C(=O)O)CC1 | 720,098,326 | JTSPHJPPRCROOY-GHMZBOCLSA-N | 266.341 | 1.633 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H]1C1CC1)C(=O)N(C)C1(C(=O)O)CC1 | true | CC(CC1CC1C1CC1)C(C)C(C)C1(C(C)C)CC1 | O=C(NCC1CC1C1CC1)NC1CC1 | 266.341 | 69.7108 | 1.6333 | 2 | 1 |
CN(C[C@]12CO[C@H](C1)[C@H](N)C2)[C@@H]1CCC2(CC2)C1 | 2,312,802,775 | GDOHUFUBMKUNMF-RGCMKSIDSA-N | 250.386 | 1.757 | 0 | 10 | CDAE | null | CN(C[C@]12CO[C@H](C1)[C@H](N)C2)[C@@H]1CCC2(CC2)C1 | true | CC(CC12CCC(C1)C(C)C2)C1CCC2(CC2)C1 | C1CC2(CC2)CC1NCC12CCC(C1)OC2 | 250.386 | 71.3184 | 1.7572 | 3 | 1 |
Cc1cccc(C)c1NCC(=O)NC[C@H]1CCC[C@@H]1O | 80,978,697 | OWEUXGSQJFKQRC-KGLIPLIRSA-N | 276.38 | 1.993 | 0 | 10 | CDAE | null | Cc1cccc(C)c1NCC(=O)NC[C@H]1CCC[C@@H]1O | true | CC(CCC1CCCC1C)CCC1C(C)CCCC1C | O=C(CNc1ccccc1)NCC1CCCC1 | 276.38 | 80.7632 | 1.99254 | 3 | 3 |
CC[C@@](COC)(CC1=CCCOC1)OCCCN | 2,328,287,011 | NTKNPWSOTVXIJW-AWEZNQCLSA-N | 257.374 | 1.884 | 0 | 10 | CDAE | null | CC[C@@](COC)(CC1=CCCOC1)OCCCN | true | CCCCCC(CC)(CCC)CC1CCCCC1 | C1=CCOCC1 | 257.374 | 72.6574 | 1.8838 | 4 | 1 |
Fc1cncc(-c2noc(COC3CCNCC3)n2)c1 | 700,336,212 | RFPYUBFXDWIPKV-UHFFFAOYSA-N | 278.287 | 1.539 | 0 | 10 | CDAE | null | Fc1cncc(-c2noc(COC3CCNCC3)n2)c1 | true | CC1CCCC(C2CCC(CCC3CCCCC3)C2)C1 | c1cncc(-c2noc(COC3CCNCC3)n2)c1 | 278.287 | 68.1677 | 1.5393 | 6 | 1 |
C[C@@H]1SCCN(C(=O)NCC[C@H](C)[S@@](C)=O)[C@@H]1C | 361,366,420 | AAUFGAZXDIJVME-RYDOPVQFSA-N | 292.47 | 1.679 | 0 | 10 | CDAE | null | C[C@@H]1SCCN(C(=O)NCC[C@H](C)[S@@](C)=O)[C@@H]1C | true | CC(C)C(C)CCCC(C)C1CCCC(C)C1C | C1CSCCN1 | 292.47 | 79.6321 | 1.6789 | 3 | 1 |
C[C@@H](NC(=O)N[C@@H](C(=O)O)C1COC1)C1CCCCC1 | 2,161,156,244 | GJVPKTVGRDYNGU-BXKDBHETSA-N | 284.356 | 1.354 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)N[C@@H](C(=O)O)C1COC1)C1CCCCC1 | true | CC(CC(C)C1CCCCC1)CC(C(C)C)C1CCC1 | O=C(NCC1CCCCC1)NCC1COC1 | 284.356 | 73.4372 | 1.354 | 3 | 3 |
CN1CCCC[C@@H]1CCNC[C@@H]1COCC(C)(C)O1 | 2,089,467,885 | PXPLFXCOIIWXMX-ZIAGYGMSSA-N | 270.417 | 1.644 | 0 | 10 | CDAE | null | CN1CCCC[C@@H]1CCNC[C@@H]1COCC(C)(C)O1 | true | CC1CCCCC1CCCCC1CCCC(C)(C)C1 | C1CCC(CCNCC2COCCO2)NC1 | 270.417 | 77.5267 | 1.6444 | 4 | 1 |
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