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](CNC(=O)c1cccc(F)c1N)C(F)(F)F | 1,585,744,501 | IRIGGLNISBNUDA-QMMMGPOBSA-N | 280.221 | 1.715 | 0 | 10 | CDAE | null | CO[C@@H](CNC(=O)c1cccc(F)c1N)C(F)(F)F | true | CCC(CCC(C)C1CCCC(C)C1C)C(C)(C)C | c1ccccc1 | 280.221 | 59.9976 | 1.715 | 3 | 2 |
C[C@@H](CNC/C=C\Cl)NC(=O)[C@H]1C[C@@H]1C(F)F | 1,669,544,852 | YPDJQYQRVZCKHV-ACSLGPAPSA-N | 266.719 | 1.734 | 0 | 10 | CDAE | null | C[C@@H](CNC/C=C\Cl)NC(=O)[C@H]1C[C@@H]1C(F)F | true | CCCCCCC(C)CC(C)C1CC1C(C)C | C1CC1 | 266.719 | 63.0684 | 1.7344 | 2 | 2 |
CCc1cc2c(O[C@@H]3COCC[C@@H]3N)ncnc2s1 | 2,119,772,680 | JKTWGXKYAMZRPP-WDEREUQCSA-N | 279.365 | 1.749 | 0 | 10 | CDAE | null | CCc1cc2c(O[C@@H]3COCC[C@@H]3N)ncnc2s1 | true | CCC1CC2CCCC(CC3CCCCC3C)C2C1 | c1nc(OC2CCCOC2)c2ccsc2n1 | 279.365 | 74.6204 | 1.7487 | 6 | 1 |
CNC(=O)[C@@H]1CCN(CC(F)(F)Br)C1 | 852,185,011 | SUGOHLUDDBUFAU-ZCFIWIBFSA-N | 271.105 | 1.042 | 0 | 10 | CDAE | null | CNC(=O)[C@@H]1CCN(CC(F)(F)Br)C1 | true | CCC(C)C1CCC(CC(C)(C)C)C1 | C1CCNC1 | 271.105 | 52.4877 | 1.042 | 2 | 1 |
C[C@]1(C(=O)O)CCN1C(=O)NC[C@@H]1CC[C@@H]2C[C@H]2C1 | 1,912,419,523 | AQSPCXDKTPHRKZ-ZHSDAYTOSA-N | 266.341 | 1.681 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CCN1C(=O)NC[C@@H]1CC[C@@H]2C[C@H]2C1 | true | CC(CCC1CCC2CC2C1)C1CCC1(C)C(C)C | O=C(NCC1CCC2CC2C1)N1CCC1 | 266.341 | 69.7005 | 1.6812 | 2 | 2 |
C[C@@H]1C[C@H](C(=O)O)CN(C[C@@H]2OC[C@H]3CCC[C@@H]32)C1 | 2,225,093,517 | XBAAPOCAXFWPQC-DGTMBMJNSA-N | 267.369 | 1.844 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)O)CN(C[C@@H]2OC[C@H]3CCC[C@@H]32)C1 | true | CC1CC(CC2CCC3CCCC32)CC(C(C)C)C1 | C1CCN(CC2OCC3CCCC32)CC1 | 267.369 | 71.9178 | 1.8441 | 3 | 1 |
COC1(CF)CN([C@]2(CN)C[C@@H]3C[C@H]2[C@H]2C[C@H]32)C1 | 2,309,606,705 | XFWKOGDFEQTDGR-ZUDIRPEPSA-N | 254.349 | 1.03 | 0 | 10 | CDAE | null | COC1(CF)CN([C@]2(CN)C[C@@H]3C[C@H]2[C@H]2C[C@H]32)C1 | true | CCC1(CC)CC(C2(CC)CC3CC2C2CC32)C1 | C1CN(C2CC3CC2C2CC32)C1 | 254.349 | 66.8844 | 1.0301 | 3 | 1 |
CCc1cnc([C@H](C)NC(=O)NC(=O)/C=C/C(=O)O)s1 | 124,980,655 | KFAUHHRIQALCJS-KPJROHGDSA-N | 297.336 | 1.233 | 0 | 10 | CDAE | null | CCc1cnc([C@H](C)NC(=O)NC(=O)/C=C/C(=O)O)s1 | true | CCC1CCC(C(C)CC(C)CC(C)CCC(C)C)C1 | c1cscn1 | 297.336 | 73.3572 | 1.2331 | 5 | 3 |
CC1(C)CSCCN1[C@]1(CN)C[C@H]2CO[C@H]1C2 | 2,249,636,255 | XYSWBRMWGMJPJS-GVXVVHGQSA-N | 256.415 | 1.32 | 0 | 10 | CDAE | null | CC1(C)CSCCN1[C@]1(CN)C[C@H]2CO[C@H]1C2 | true | CCC1(C2CCCCC2(C)C)CC2CCC1C2 | C1CN(C2CC3COC2C3)CCS1 | 256.415 | 72.3594 | 1.3201 | 4 | 1 |
CSCC(=O)NC1(CNC(=O)C[C@H]2CCC[C@@H]2C)CC1 | 1,433,901,123 | HEMBUVLDITYTGN-NWDGAFQWSA-N | 298.452 | 1.941 | 0 | 10 | CDAE | null | CSCC(=O)NC1(CNC(=O)C[C@H]2CCC[C@@H]2C)CC1 | true | CCCC(C)CC1(CCC(C)CC2CCCC2C)CC1 | O=C(CC1CCCC1)NCC1CC1 | 298.452 | 82.6214 | 1.9407 | 3 | 2 |
CN(CCCCC(F)F)C[C@]1(N)C[C@@H](O)C1(C)C | 2,222,561,222 | YAKANNFBICNKKV-ZWNOBZJWSA-N | 264.36 | 1.842 | 0 | 10 | CDAE | null | CN(CCCCC(F)F)C[C@]1(N)C[C@@H](O)C1(C)C | true | CC(C)CCCCC(C)CC1(C)CC(C)C1(C)C | C1CCC1 | 264.36 | 68.6752 | 1.8419 | 3 | 2 |
COC(=O)[C@@]12CC[C@@](CSc3ccncc3N)(C1)OC2 | 2,290,488,384 | JPQGYXWCNDPIPD-KBPBESRZSA-N | 294.376 | 1.868 | 0 | 10 | CDAE | null | COC(=O)[C@@]12CC[C@@](CSc3ccncc3N)(C1)OC2 | true | CCC(C)C12CCC(CCC3CCCCC3C)(CC1)C2 | c1cc(SCC23CCC(CO2)C3)ccn1 | 294.376 | 76.3564 | 1.8682 | 6 | 1 |
C[C@H](O)[C@@H]1CN(C[C@@H]2CC23CC(F)(F)C3)CCO1 | 2,069,195,229 | ZLIJLHXTPUMCMD-DCAQKATOSA-N | 261.312 | 1.503 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1CN(C[C@@H]2CC23CC(F)(F)C3)CCO1 | true | CC(C)C1CCCC(CC2CC23CC(C)(C)C3)C1 | C1CC2(C1)CC2CN1CCOCC1 | 261.312 | 62.5818 | 1.5034 | 3 | 1 |
OCCCN(CCO)C[C@H]1C[C@H]2CCC[C@H](C2)C1 | 2,218,315,342 | ALLPDENXYXRXNK-QDMKHBRRSA-N | 255.402 | 1.88 | 0 | 10 | CDAE | null | OCCCN(CCO)C[C@@H]1C[C@@H]2CCC[C@@H](C2)C1 | false | CCCCC(CCC)CC1CC2CCCC(C2)C1 | C1CC2CCCC(C1)C2 | 255.402 | 73.4006 | 1.8795 | 3 | 2 |
COc1ccnc(N2CCCC[C@H]2C(=O)N(C)C)c1N | 2,235,445,343 | ZXUUMIAFLZSSMC-JTQLQIEISA-N | 278.356 | 1.12 | 0 | 10 | CDAE | null | COc1ccnc(N2CCCC[C@H]2C(=O)N(C)C)c1N | true | CCC1CCCC(C2CCCCC2C(C)C(C)C)C1C | c1ccc(N2CCCCC2)nc1 | 278.356 | 78.8804 | 1.1195 | 5 | 1 |
C[C@@H]1NCC[C@@H](C)[C@@H]1C(=O)OCC12CC(C)(CO1)C2 | 2,266,252,482 | WNUALDFJZLXRPO-LYASGUMJSA-N | 267.369 | 1.733 | 0 | 10 | CDAE | null | C[C@@H]1CCN[C@@H](C)[C@H]1C(=O)OCC12CC(C)(CO1)C2 | false | CC1CCCC(C)C1C(C)CCC12CCC(C)(C1)C2 | O=C(OCC12CC(CO1)C2)C1CCCNC1 | 267.369 | 71.7187 | 1.7328 | 4 | 1 |
CS(=O)(=O)N1CC[C@H]([C@@H]2C[C@@H]3CCCC[C@@H]3C2=O)C1 | 2,095,352,000 | BGOVXTJBYFAOAG-CYDGBPFRSA-N | 285.409 | 1.663 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CC[C@H]([C@@H]2C[C@@H]3CCCC[C@@H]3C2=O)C1 | true | CC1C2CCCCC2CC1C1CCC(C(C)(C)C)C1 | O=C1C2CCCCC2CC1C1CCNC1 | 285.409 | 73.0858 | 1.6633 | 3 | 0 |
CC(C)Oc1ccnc(CN(CCO)CC(F)F)c1 | 649,595,881 | BZHIBSNQMJOJSK-UHFFFAOYSA-N | 274.311 | 1.928 | 0 | 10 | CDAE | null | CC(C)Oc1ccnc(CN(CCO)CC(F)F)c1 | true | CCCC(CC(C)C)CC1CCCC(CC(C)C)C1 | c1ccncc1 | 274.311 | 68.3678 | 1.9282 | 4 | 1 |
CC[C@H](NCC1(C)CCS(=O)(=O)CC1)C(F)F | 2,018,477,218 | ADFNEFJGWVWXPR-VIFPVBQESA-N | 269.357 | 1.835 | 0 | 10 | CDAE | null | CC[C@H](NCC1(C)CCS(=O)(=O)CC1)C(F)F | true | CCC(CCC1(C)CCC(C)(C)CC1)C(C)C | O=S1(=O)CCCCC1 | 269.357 | 64.0805 | 1.8346 | 3 | 1 |
NCc1nnn(C[C@@H]2C[C@H]3CC[C@H]2O3)c1C(F)F | 2,049,106,696 | UURYOIDXKLQOQT-LKEWCRSYSA-N | 258.272 | 1.242 | 0 | 10 | CDAE | null | NCc1nnn(C[C@@H]2C[C@H]3CC[C@H]2O3)c1C(F)F | true | CCC1CCC(CC2CC3CCC2C3)C1C(C)C | c1cn(CC2CC3CCC2O3)nn1 | 258.272 | 58.8724 | 1.2419 | 5 | 1 |
COC[C@@H]1C[C@@H]1CN(C)[C@H](CC(=N)NO)C(F)(F)F | 2,133,591,967 | LGQDAXQFQFEYJR-HRDYMLBCSA-N | 283.294 | 1.478 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CN(C)[C@H](CC(=N)NO)C(F)(F)F | true | CCCC1CC1CC(C)C(CC(C)CC)C(C)(C)C | C1CC1 | 283.294 | 63.2119 | 1.47777 | 4 | 3 |
C[C@@H]1CCN(C[C@](N)(C(=O)O)C2CCC2)[C@H](C)C1 | 2,086,629,121 | CLVLTCCLWDQLFJ-JTNHKYCSSA-N | 254.374 | 1.689 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C[C@](N)(C(=O)O)C2CCC2)[C@H](C)C1 | true | CC1CCC(CC(C)(C(C)C)C2CCC2)C(C)C1 | C1CCN(CCC2CCC2)CC1 | 254.374 | 71.3282 | 1.689 | 3 | 2 |
O=C(N[C@@H]1CCCC2(C1)OCCO2)C12CCC(CC1)CN2 | 2,028,220,824 | REXPYZVUWBYCRQ-JVWICGRDSA-N | 294.395 | 1.321 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCCC2(C1)OCCO2)C12CCC(CC1)CN2 | true | CC(CC1CCCC2(CCCC2)C1)C12CCC(CC1)CC2 | O=C(NC1CCCC2(C1)OCCO2)C12CCC(CC1)CN2 | 294.395 | 77.7254 | 1.3205 | 4 | 2 |
CC[C@@]1(CNC[C@@]2(OC)CCCNC2)CCCO1 | 2,030,264,216 | USQIWWWANQDPHB-UONOGXRCSA-N | 256.39 | 1.304 | 0 | 10 | CDAE | null | CC[C@@]1(CNC[C@@]2(OC)CCCNC2)CCCO1 | true | CCC1(CCCC2(CC)CCCC2)CCCCC1 | C1CNCC(CNCC2CCCO2)C1 | 256.39 | 72.9214 | 1.3038 | 4 | 2 |
CCC1(C(=O)O)CCN(S(=O)(=O)C2CCCC2)CC1 | 97,835,023 | QPNVOTVTSYPMGK-UHFFFAOYSA-N | 289.397 | 1.836 | 0 | 10 | CDAE | null | CCC1(C(=O)O)CCN(S(=O)(=O)C2CCCC2)CC1 | true | CCC1(C(C)C)CCC(C(C)(C)C2CCCC2)CC1 | O=S(=O)(C1CCCC1)N1CCCCC1 | 289.397 | 72.3426 | 1.8356 | 3 | 1 |
CCN(C[C@H]1C[C@H]1C)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 | 2,127,083,055 | CTQTXLDWHTXKJZ-KKOKHZNYSA-N | 268.357 | 1.927 | 0 | 10 | CDAE | null | CCN(C[C@H]1C[C@H]1C)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 | true | CCC(CC1CC1C)C(C)CC1CCC(C(C)C)C1 | O=C(NCC1CC1)NC1CCCC1 | 268.357 | 71.8145 | 1.9272 | 2 | 2 |
O=C(O)CO[C@]1(c2ncccn2)CCc2cccnc21 | 2,290,953,484 | DTALITVRSWGBJF-CQSZACIVSA-N | 271.276 | 1.163 | 0 | 10 | CDAE | null | O=C(O)CO[C@]1(c2ncccn2)CCc2cccnc21 | true | CC(C)CCC1(C2CCCCC2)CCC2CCCCC21 | c1cnc(C2CCc3cccnc32)nc1 | 271.276 | 68.9578 | 1.1626 | 5 | 1 |
CCN[C@@H]1C[C@@H](C)N(C(=O)C(F)(F)C(F)(F)F)C1 | 2,028,482,796 | ZDAWEXFSWMQBHV-RNFRBKRXSA-N | 274.233 | 1.783 | 0 | 10 | CDAE | null | CCN[C@@H]1C[C@@H](C)N(C(=O)C(F)(F)C(F)(F)F)C1 | true | CCCC1CC(C)C(C(C)C(C)(C)C(C)(C)C)C1 | C1CCNC1 | 274.233 | 54.2587 | 1.7829 | 2 | 1 |
C[C@@]1(O)CCC[C@H]1N1CCO[C@@H]([C@@H]2CCOC2)C1 | 2,309,493,217 | CCYPZHJRCXUZHE-AAVRWANBSA-N | 255.358 | 1.027 | 0 | 10 | CDAE | null | C[C@@]1(O)CCC[C@H]1N1CCO[C@@H]([C@@H]2CCOC2)C1 | true | CC1(C)CCCC1C1CCCC(C2CCCC2)C1 | C1CCC(N2CCOC(C3CCOC3)C2)C1 | 255.358 | 68.5018 | 1.0272 | 4 | 1 |
N=C(NO)c1ccc(CNC2(C3CC3)CCC2)nc1 | 2,125,903,743 | JEWGQQGVOFWEGK-UHFFFAOYSA-N | 260.341 | 1.808 | 0 | 10 | CDAE | null | N=C(NO)c1ccc(CNC2(C3CC3)CCC2)nc1 | true | CCC(C)C1CCC(CCC2(C3CC3)CCC2)CC1 | c1ccc(CNC2(C3CC3)CCC2)nc1 | 260.341 | 72.1336 | 1.80807 | 4 | 4 |
N=c1nc(N2CC[C@@]3(CCCO3)C2)c2c([nH]1)CCC2 | 2,102,052,176 | XJAXTTZYOUMIEH-AWEZNQCLSA-N | 260.341 | 1.137 | 0 | 10 | CDAE | null | N=c1nc(N2CC[C@@]3(CCCO3)C2)c2c([nH]1)CCC2 | true | CC1CC2CCCC2C(C2CCC3(CCCC3)C2)C1 | N=c1nc(N2CCC3(CCCO3)C2)c2c([nH]1)CCC2 | 260.341 | 71.2144 | 1.13717 | 4 | 2 |
COC[C@@H](C)CC(=O)N[C@@]1(c2ccccc2)CCNC1 | 2,146,816,826 | DHTNPRFLKQBZBB-BBRMVZONSA-N | 276.38 | 1.664 | 0 | 10 | CDAE | null | COC[C@@H](C)CC(=O)N[C@@]1(c2ccccc2)CCNC1 | true | CCCC(C)CC(C)CC1(C2CCCCC2)CCCC1 | c1ccc(C2CCNC2)cc1 | 276.38 | 79.4064 | 1.664 | 3 | 2 |
C[C@H]1C[C@@H](CNC(=O)c2ncncc2F)CCO1 | 2,260,757,457 | MKGMKRACMVWDMG-IUCAKERBSA-N | 253.277 | 1.161 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](CNC(=O)c2ncncc2F)CCO1 | true | CC1CCCC(CCC(C)C2CCCCC2C)C1 | O=C(NCC1CCOCC1)c1ccncn1 | 253.277 | 62.4612 | 1.1606 | 4 | 1 |
CNC[C@@H]1CC[C@H]1CN(C)C[C@H]1CCCN(C)C1 | 2,221,514,334 | SCIUZSAFZIUPOE-KKUMJFAQSA-N | 253.434 | 1.506 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@H]1CN(C)C[C@H]1CCCN(C)C1 | true | CCCC1CCC1CC(C)CC1CCCC(C)C1 | C1CC(CNCC2CCCNC2)C1 | 253.434 | 77.8587 | 1.5056 | 3 | 1 |
CN(c1nc(=N)[nH]cc1Cl)[C@@H]1CCOC(C)(C)C1 | 2,043,340,875 | LUAIRQGIJOMFHU-MRVPVSSYSA-N | 270.764 | 1.936 | 0 | 10 | CDAE | null | CN(c1nc(=N)[nH]cc1Cl)[C@@H]1CCOC(C)(C)C1 | true | CC1CCC(C)C(C(C)C2CCCC(C)(C)C2)C1 | N=c1nc(NC2CCOCC2)cc[nH]1 | 270.764 | 70.9084 | 1.93637 | 4 | 2 |
CCO[C@]1(CN2CCN[C@H](CC(F)F)C2)CCOC1 | 2,271,493,205 | UOKUZDYMLJOBIY-YPMHNXCESA-N | 278.343 | 1.111 | 0 | 10 | CDAE | null | CCO[C@]1(CN2CCN[C@H](CC(F)F)C2)CCOC1 | true | CCCC1(CC2CCCC(CC(C)C)C2)CCCC1 | C1CN(CC2CCOC2)CCN1 | 278.343 | 68.6447 | 1.111 | 4 | 1 |
C[C@@]12CCO[C@@H]1[C@H](N[C@H]1CCCN([C@H]3CCOC3)C1)C2 | 2,355,318,455 | ZLBDLYNRCAYQJQ-RBZJEDDUSA-N | 280.412 | 1.397 | 0 | 10 | CDAE | null | C[C@@]12CCO[C@@H]1[C@H](N[C@H]1CCCN([C@H]3CCOC3)C1)C2 | true | CC12CCCC1C(CC1CCCC(C3CCCC3)C1)C2 | C1CC(NC2CC3CCOC32)CN(C2CCOC2)C1 | 280.412 | 77.8237 | 1.3968 | 4 | 1 |
COC[C@@](C)(CNC1CCC2(CCO2)CC1)OC | 2,220,193,831 | RXQZFQPOPVPOFQ-ROKHWSDSSA-N | 257.374 | 1.729 | 0 | 10 | CDAE | null | COC[C@@](C)(CNC1CCC2(CCO2)CC1)OC | true | CCCC(C)(CC)CCC1CCC2(CCC2)CC1 | C1CCC2(CC1)CCO2 | 257.374 | 70.8487 | 1.7292 | 4 | 1 |
O=C(c1nccn2ccnc12)[C@@H](O)c1cccs1 | 2,217,722,436 | HVXOZARSSBPMFF-JTQLQIEISA-N | 259.29 | 1.707 | 0 | 10 | CDAE | null | O=C(c1nccn2ccnc12)[C@@H](O)c1cccs1 | true | CC(C1CCCC1)C(C)C1CCCC2CCCC21 | O=C(Cc1cccs1)c1nccn2ccnc12 | 259.29 | 66.5963 | 1.7071 | 6 | 1 |
COCCCNC(=O)CN(C)C[C@@H]1[C@H]2CCC[C@H]21 | 1,968,463,115 | VKPAQQUAJKCFBF-ITGUQSILSA-N | 254.374 | 1.117 | 0 | 10 | CDAE | null | COCCCNC(=O)CN(C)C[C@H]1[C@@H]2CCC[C@@H]21 | false | CCCCCCC(C)CC(C)CC1C2CCCC21 | C1CC2CC2C1 | 254.374 | 71.3207 | 1.117 | 3 | 1 |
CCCN1CC[C@@](O)([C@@H](N)c2ccnn2C2CC2)C1 | 2,093,247,543 | CBVWMYTWZYACKI-KBPBESRZSA-N | 264.373 | 1.065 | 0 | 10 | CDAE | null | CCCN1CC[C@@](O)([C@@H](N)c2ccnn2C2CC2)C1 | true | CCCC1CCC(C)(C(C)C2CCCC2C2CC2)C1 | c1cc(CC2CCNC2)n(C2CC2)n1 | 264.373 | 73.7242 | 1.0646 | 5 | 2 |
Cc1cccnc1/C=C\C(=O)N[C@@H](C)C(=O)NC(C)C | 493,041,950 | AXCZQRYDQDGWPX-KRZKBDHCSA-N | 275.352 | 1.433 | 0 | 10 | CDAE | null | Cc1cccnc1/C=C\C(=O)N[C@@H](C)C(=O)NC(C)C | true | CC(C)CC(C)C(C)CC(C)CCC1CCCCC1C | c1ccncc1 | 275.352 | 78.8914 | 1.43252 | 3 | 2 |
CCN[C@@H](C)[C@@]1(OCC(=O)O)CC2C[C@@H]3C1[C@@H]3C2 | 2,261,760,817 | INJSITJSKQCHMN-DBPFVAKUSA-N | 253.342 | 1.5 | 0 | 10 | CDAE | null | CCN[C@@H](C)[C@@]1(OCC(=O)O)CC2C[C@@H]3C1[C@@H]3C2 | true | CCCC(C)C1(CCC(C)C)CC2CC3C(C2)C31 | C1CC2C3CC1CC23 | 253.342 | 67.2685 | 1.5003 | 3 | 2 |
CNC[C@@H]1CCCN(c2cc(C(=O)O)ncc2Cl)C1 | 2,336,415,060 | CLOGOLSRUJMAFZ-VIFPVBQESA-N | 283.759 | 1.869 | 0 | 10 | CDAE | null | CNC[C@@H]1CCCN(c2cc(C(=O)O)ncc2Cl)C1 | true | CCCC1CCCC(C2CC(C(C)C)CCC2C)C1 | c1cc(N2CCCCC2)ccn1 | 283.759 | 75.07 | 1.869 | 4 | 2 |
CCc1nc(CN[C@]2(C(=O)O)CO[C@@H](C)[C@H]2C)cs1 | 2,348,125,225 | FWZZFUDBTYFTLT-VYUIOLGVSA-N | 284.381 | 1.673 | 0 | 10 | CDAE | null | CCc1nc(CN[C@]2(C(=O)O)CO[C@@H](C)[C@H]2C)cs1 | true | CCC1CCC(CCC2(C(C)C)CCC(C)C2C)C1 | c1nc(CNC2CCOC2)cs1 | 284.381 | 73.2765 | 1.6733 | 5 | 2 |
CCOC(=O)[C@@H]1CCCc2sc(-c3ncnn3C)nc21 | 1,875,481,889 | IZGRCTOZMCSPJX-MRVPVSSYSA-N | 292.364 | 1.922 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCCc2sc(-c3ncnn3C)nc21 | true | CCCC(C)C1CCCC2CC(C3CCCC3C)CC21 | c1n[nH]c(-c2nc3c(s2)CCCC3)n1 | 292.364 | 74.423 | 1.9216 | 7 | 0 |
N=C1NC[C@@]2(C[C@@H]3C[C@@H](CN3Cc3ccccc3)C2)N1 | 716,670,640 | CMHJFQILVLRCLT-IJEWVQPXSA-N | 270.38 | 1.537 | 0 | 10 | CDAE | null | N=C1NC[C@]2(C[C@H]3C[C@@H](C2)N(Cc2ccccc2)C3)N1 | false | CC1CCC2(C1)CC1CC(CC3CCCCC3)C(C1)C2 | N=C1NCC2(CC3CC(C2)N(Cc2ccccc2)C3)N1 | 270.38 | 79.5771 | 1.53727 | 2 | 3 |
CC1(C)CC[C@@H](N2CCC(n3c(O)nnc3O)CC2)C1=O | 1,849,840,166 | ULIIUVXNRGGHPR-SNVBAGLBSA-N | 294.355 | 1.084 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](N2CCC(n3c(O)nnc3O)CC2)C1=O | true | CC1CCC(C)C1C1CCC(C2CCC(C)(C)C2C)CC1 | O=C1CCCC1N1CCC(n2cnnc2)CC1 | 294.355 | 75.0056 | 1.0839 | 7 | 2 |
CNC[C@@H]1CC[C@@H](COCc2ccc(OC)cc2)O1 | 52,643,278 | UBJQUZNIXDNIEI-GJZGRUSLSA-N | 265.353 | 1.979 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@@H](COCc2ccc(OC)cc2)O1 | true | CCCC1CCC(CCCC2CCC(CC)CC2)C1 | c1ccc(COCC2CCCO2)cc1 | 265.353 | 74.4717 | 1.9788 | 4 | 1 |
CCCOC[C@@H](N)[C@@](C)(O)c1csnc1OC | 1,943,970,113 | CXAZSTQSEROZSQ-KOLCDFICSA-N | 260.359 | 1.113 | 0 | 10 | CDAE | null | CCCOC[C@@H](N)[C@@](C)(O)c1csnc1OC | true | CCCCCC(C)C(C)(C)C1CCCC1CC | c1cnsc1 | 260.359 | 67.3222 | 1.1131 | 6 | 2 |
Cn1cnc(Br)c1[C@@](C)(N)c1ccccn1 | 1,900,410,883 | CIYYHTDSKGNNBR-NSHDSACASA-N | 281.157 | 1.8 | 0 | 10 | CDAE | null | Cn1cnc(Br)c1[C@@](C)(N)c1ccccn1 | true | CC1CCC(C)C1C(C)(C)C1CCCCC1 | c1ccc(Cc2cnc[nH]2)nc1 | 281.157 | 65.7864 | 1.7998 | 4 | 1 |
CN[C@H](C[C@@]12CC[C@@](C)(C1)OC2)[C@H](O)c1cocn1 | 1,885,019,103 | UIYSWMLMDCTGNY-SAXRGWBVSA-N | 266.341 | 1.645 | 0 | 10 | CDAE | null | CN[C@H](C[C@@]12CC[C@@](C)(C1)OC2)[C@H](O)c1cocn1 | true | CCC(CC12CCC(C)(CC1)C2)C(C)C1CCCC1 | c1nc(CCCC23CCC(C2)OC3)co1 | 266.341 | 69.5685 | 1.6453 | 5 | 2 |
C[C@H]1CN(c2c(C(F)(F)F)nnn2C)CC[C@H]1O | 2,219,505,344 | YLSLFYXFVCJETK-NKWVEPMBSA-N | 264.251 | 1.041 | 0 | 10 | CDAE | null | C[C@H]1CN(c2c(C(F)(F)F)nnn2C)CC[C@H]1O | true | CC1CCC(C2C(C)CCC2C(C)(C)C)CC1C | c1nn[nH]c1N1CCCCC1 | 264.251 | 58.0058 | 1.041 | 5 | 1 |
CCO[C@@]1(CN(C)C[C@H](N)c2cnsc2)CCOC1 | 2,131,624,820 | GWCGBMANCLGECA-QWHCGFSZSA-N | 285.413 | 1.27 | 0 | 10 | CDAE | null | CCO[C@@]1(CN(C)C[C@H](N)c2cnsc2)CCOC1 | true | CCCC1(CC(C)CC(C)C2CCCC2)CCCC1 | c1nscc1CCNCC1CCOC1 | 285.413 | 76.3324 | 1.2703 | 6 | 1 |
Cc1cc(NN)[nH]c(=NCC2(CN(C)C)CCC2)c1 | 2,112,410,662 | BEJRSUIZYFUGJQ-UHFFFAOYSA-N | 263.389 | 1.241 | 0 | 10 | CDAE | null | Cc1cc(NN)[nH]c(=NCC2(CN(C)C)CCC2)c1 | true | CCC1CC(C)CC(CCC2(CC(C)C)CCC2)C1 | c1ccc(=NCC2CCC2)[nH]c1 | 263.389 | 78.6078 | 1.24132 | 4 | 3 |
CC(C)[C@@H]1N[C@H]([C@H](C)F)C(=O)N1C[C@@H]1CC12CC2 | 2,069,728,705 | VQHVOLGIHDAZCN-NNYUYHANSA-N | 254.349 | 1.927 | 0 | 10 | CDAE | null | CC(C)[C@@H]1N[C@H]([C@H](C)F)C(=O)N1C[C@@H]1CC12CC2 | true | CC(C)C1CC(C(C)C)C(CC2CC23CC3)C1C | O=C1CNCN1CC1CC12CC2 | 254.349 | 67.6067 | 1.927 | 2 | 1 |
CN(C)[C@H]1CCN(C(=O)C23CC(CCN2)C3)C2(CC2)C1 | 2,192,522,402 | BAQJTFBAWKRNPI-UYJPIKCFSA-N | 277.412 | 1.214 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCN(C(=O)C23CC(CCN2)C3)C2(CC2)C1 | true | CC(C)C1CCC(C(C)C23CCCC(C2)C3)C2(CC2)C1 | O=C(N1CCCCC12CC2)C12CC(CCN1)C2 | 277.412 | 78.4617 | 1.2137 | 3 | 1 |
C[C@@H]1CN(C(=O)NCCc2cn(C)cn2)[C@H](C)[C@@H](C)O1 | 459,142,654 | BMPMQYBIHPVHKC-IJLUTSLNSA-N | 280.372 | 1.17 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)NCCc2cn(C)cn2)[C@H](C)[C@@H](C)O1 | true | CC1CCC(CCCC(C)C2CC(C)CC(C)C2C)C1 | O=C(NCCc1c[nH]cn1)N1CCOCC1 | 280.372 | 76.4877 | 1.1699 | 4 | 1 |
CSc1nccc([C@H](NN)[C@@H]2COc3ccccc32)n1 | 2,158,981,089 | FFSQYPXXPPBXHT-ZWNOBZJWSA-N | 288.376 | 1.879 | 0 | 10 | CDAE | null | CSc1nccc([C@H](NN)[C@@H]2COc3ccccc32)n1 | true | CCC1CCCC(C(CC)C2CCC3CCCCC32)C1 | c1ccc2c(c1)OCC2Cc1ccncn1 | 288.376 | 78.5551 | 1.8791 | 6 | 2 |
CCN(CCCC(=O)O)C(=O)N1[C@H]2CC[C@@H](O)[C@H]1CC2 | 2,238,190,072 | DPXDDIPZFRYXKQ-IJLUTSLNSA-N | 284.356 | 1.281 | 0 | 10 | CDAE | null | CCN(CCCC(=O)O)C(=O)N1[C@H]2CC[C@@H](O)[C@H]1CC2 | true | CCC(CCCC(C)C)C(C)C1C2CCC(C)C1CC2 | C1CC2CCC(C1)N2 | 284.356 | 73.4026 | 1.2808 | 3 | 2 |
Cc1nn(C(C)C)c(N2CC[C@@H](O)[C@@H](C)C2)c1N | 229,362,475 | OMZPALKBRJHBSJ-GXSJLCMTSA-N | 252.362 | 1.562 | 0 | 10 | CDAE | null | Cc1nn(C(C)C)c(N2CC[C@@H](O)[C@@H](C)C2)c1N | true | CC(C)C1CC(C)C(C)C1C1CCC(C)C(C)C1 | c1cc(N2CCCCC2)[nH]n1 | 252.362 | 73.7622 | 1.56172 | 5 | 2 |
CN[C@H](C(=O)OC)[C@H](C)n1nc(C)c(Cl)c1C | 698,623,529 | HRHCZSJUUMRCBW-WPRPVWTQSA-N | 259.737 | 1.475 | 0 | 10 | CDAE | null | CN[C@H](C(=O)OC)[C@H](C)n1nc(C)c(Cl)c1C | true | CCC(C)C(CC)C(C)C1CC(C)C(C)C1C | c1cn[nH]c1 | 259.737 | 66.2857 | 1.47534 | 5 | 1 |
N[C@@H](CCOCCC(=O)N1CCCCCC1)C(F)F | 2,117,143,742 | NUKSCMMAIOGETD-NSHDSACASA-N | 278.343 | 1.778 | 0 | 10 | CDAE | null | N[C@@H](CCOCCC(=O)N1CCCCCC1)C(F)F | true | CC(C)C(C)CCCCCC(C)C1CCCCCC1 | C1CCCNCC1 | 278.343 | 69.0804 | 1.7782 | 3 | 1 |
CSCC1(N)CC(N(C)Cc2ccc3nncn3c2)C1 | 2,239,206,954 | PZSUCLXVVRKOEL-UHFFFAOYSA-N | 291.424 | 1.384 | 0 | 10 | CDAE | null | CSCC1(N)CC(N(C)Cc2ccc3nncn3c2)C1 | true | CCCC1(C)CC(C(C)CC2CCC3CCCC3C2)C1 | c1cc2nncn2cc1CNC1CCC1 | 291.424 | 82.7764 | 1.384 | 6 | 1 |
CN[C@H](c1nncc(C)c1C)[C@@H](O)c1cc(C)co1 | 2,336,853,588 | CORUWAZPXMQAGU-KGLIPLIRSA-N | 261.325 | 1.989 | 0 | 10 | CDAE | null | CN[C@H](c1nncc(C)c1C)[C@@H](O)c1cc(C)co1 | true | CCC(C(C)C1CCC(C)C1)C1CCCC(C)C1C | c1cnnc(CCc2ccco2)c1 | 261.325 | 71.7115 | 1.98896 | 5 | 2 |
Cc1c([C@]2(OCCCN)CC[C@@H]3C[C@H]32)nnn1C | 2,262,452,907 | GSEIWKAGCQTFTD-WZRBSPASSA-N | 250.346 | 1.114 | 0 | 10 | CDAE | null | Cc1c([C@]2(OCCCN)CC[C@@H]3C[C@H]32)nnn1C | true | CCCCCC1(C2CCC(C)C2C)CCC2CC21 | c1[nH]nnc1C1CCC2CC21 | 250.346 | 67.8724 | 1.11412 | 5 | 1 |
CN(C)C(=O)CN(Cc1ccccc1)c1nn(C)cc1N | 1,932,043,112 | DXPNANOAFLYFFE-UHFFFAOYSA-N | 287.367 | 1.097 | 0 | 10 | CDAE | null | CN(C)C(=O)CN(Cc1ccccc1)c1nn(C)cc1N | true | CC1CC(C)C(C(CC2CCCCC2)CC(C)C(C)C)C1 | c1ccc(CNc2cc[nH]n2)cc1 | 287.367 | 83.8064 | 1.0971 | 5 | 1 |
CC[C@@H]1C[C@@](OCCC(=O)O)(c2cccnc2)CO1 | 2,274,986,413 | IMMKWNLQLURXJY-OCCSQVGLSA-N | 265.309 | 1.967 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@](OCCC(=O)O)(c2cccnc2)CO1 | true | CCC1CCC(CCCC(C)C)(C2CCCCC2)C1 | c1cncc(C2CCOC2)c1 | 265.309 | 68.7678 | 1.9671 | 4 | 1 |
CNCc1c(Cl)cccc1N1C[C@@H](O)[C@H](N(C)C)C1 | 2,089,921,103 | YTUSYYQQMMSAAY-ZIAGYGMSSA-N | 283.803 | 1.171 | 0 | 10 | CDAE | null | CNCc1c(Cl)cccc1N1C[C@@H](O)[C@H](N(C)C)C1 | true | CCCC1C(C)CCCC1C1CC(C)C(C(C)C)C1 | c1ccc(N2CCCC2)cc1 | 283.803 | 79.9105 | 1.1705 | 4 | 2 |
C[C@@H](C(=O)NCc1ccccc1F)N1C[C@H](N)C(C)(C)C1 | 903,552,886 | NLPKSXWNMCPRBI-FZMZJTMJSA-N | 293.386 | 1.5 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NCc1ccccc1F)N1C[C@H](N)C(C)(C)C1 | true | CC1CCCCC1CCC(C)C(C)C1CC(C)C(C)(C)C1 | O=C(CN1CCCC1)NCc1ccccc1 | 293.386 | 81.0381 | 1.4995 | 3 | 2 |
CO[C@H]1CCN[C@H](C(=O)N2CCCC23CCSCC3)C1 | 2,187,861,802 | NCSHDDLBRGXCBR-STQMWFEESA-N | 298.452 | 1.642 | 0 | 10 | CDAE | null | CO[C@H]1CCN[C@H](C(=O)N2CCCC23CCSCC3)C1 | true | CCC1CCCC(C(C)C2CCCC23CCCCC3)C1 | O=C(C1CCCCN1)N1CCCC12CCSCC2 | 298.452 | 82.0587 | 1.6416 | 4 | 1 |
CC[C@H](C[C@@H](O)[C@@H]1CN2CCN1CC2)CC(F)(F)F | 402,731,981 | KCJFEXJKHZIGJT-GRYCIOLGSA-N | 280.334 | 1.716 | 0 | 10 | CDAE | null | CC[C@H](C[C@@H](O)[C@@H]1CN2CCN1CC2)CC(F)(F)F | true | CCC(CC(C)C1CC2CCC1CC2)CC(C)(C)C | C1CN2CCN1CC2 | 280.334 | 66.8778 | 1.7158 | 3 | 1 |
CN(C)c1ccc([C@](C)(N)[C@@H]2C[C@H]3CCO[C@H]32)cn1 | 1,926,266,862 | AKBYEMKKDRNPCY-LTZCYQRMSA-N | 261.369 | 1.747 | 0 | 10 | CDAE | null | CN(C)c1ccc([C@](C)(N)[C@@H]2C[C@H]3CCO[C@H]32)cn1 | true | CC(C)C1CCC(C(C)(C)C2CC3CCCC32)CC1 | c1cncc(CC2CC3CCOC32)c1 | 261.369 | 76.0574 | 1.7465 | 4 | 1 |
CO[C@H]1CCNC2=CN=C(C(C)(C)C)NC2=NC1 | 2,258,680,637 | VCTGNMJLAJTFOM-VIFPVBQESA-N | 250.346 | 1.282 | 0 | 10 | CDAE | null | CO[C@H]1CCNC2=CN=C(C(C)(C)C)NC2=NC1 | true | CCC1CCCC2CCC(C(C)(C)C)CC2CC1 | C1=NC=C2NCCCCN=C2N1 | 250.346 | 73.8274 | 1.2824 | 5 | 2 |
COC[C@@H](C)CN[C@H](C(F)F)C1CCOCC1 | 2,216,886,326 | AFTVIFKUGFJMKE-ONGXEEELSA-N | 251.317 | 1.919 | 0 | 10 | CDAE | null | COC[C@@H](C)CN[C@H](C(F)F)C1CCOCC1 | true | CCCC(C)CCC(C(C)C)C1CCCCC1 | C1CCOCC1 | 251.317 | 62.3777 | 1.9188 | 3 | 1 |
CCN[C@H]1COC[C@H]1CN1CCC(OCC(C)C)CC1 | 2,158,993,195 | CZXDWHZUSAPSER-ZBFHGGJFSA-N | 284.444 | 1.748 | 0 | 10 | CDAE | null | CCN[C@H]1COC[C@H]1CN1CCC(OCC(C)C)CC1 | true | CCCC1CCCC1CC1CCC(CCC(C)C)CC1 | C1CCN(CC2CCOC2)CC1 | 284.444 | 82.0257 | 1.7479 | 4 | 1 |
Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H](C)O[C@H]2C)o1 | 416,587,618 | AFOGATWGNKHKAD-VWYCJHECSA-N | 273.354 | 1.68 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H](C)O[C@H]2C)o1 | true | CC1CC(C)C(CCC(C)(C)C2CCC(C)C2)C1 | O=S(=O)(NCC1CCOC1)c1ccco1 | 273.354 | 66.7495 | 1.67982 | 4 | 1 |
CN(C[C@]12COC[C@H](C1)C2)[C@H]1CC[C@H](S(C)(=O)=O)C1 | 2,336,526,799 | JELITLSSWRAISR-XDQVBPFNSA-N | 287.425 | 1.311 | 0 | 10 | CDAE | null | CN(C[C@]12COC[C@H](C1)C2)[C@H]1CC[C@H](S(C)(=O)=O)C1 | true | CC(CC12CCCC(C1)C2)C1CCC(C(C)(C)C)C1 | C1CCC(NCC23COCC(C2)C3)C1 | 287.425 | 74.8768 | 1.3105 | 4 | 0 |
CC1(C)OCCC[C@]1(CN)CN1[C@H]2CC[C@@H]1C[C@@H]2CO | 2,356,282,735 | HENYQAPUZFMJFE-NYTXWWLZSA-N | 282.428 | 1.366 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@]1(CN)CN1[C@@H]2CC[C@H]1[C@@H](CO)C2 | false | CCC1CC2CCC1C2CC1(CC)CCCCC1(C)C | C1COCC(CN2C3CCC2CC3)C1 | 282.428 | 79.4612 | 1.3657 | 4 | 2 |
O=C(N[C@H]1CCCCNC1)c1cnn(-c2ccccc2)n1 | 70,120,260 | OLKDGVOZJNOEHB-LBPRGKRZSA-N | 285.351 | 1.139 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCCCNC1)c1cnn(-c2ccccc2)n1 | true | CC(CC1CCCCCC1)C1CCC(C2CCCCC2)C1 | O=C(NC1CCCCNC1)c1cnn(-c2ccccc2)n1 | 285.351 | 79.3339 | 1.1392 | 5 | 2 |
CN[C@H](C1CC=CC1)[C@@H](O)c1cn2ccccc2n1 | 2,117,376,842 | HFZODLKJQWNWEU-CABCVRRESA-N | 257.337 | 1.922 | 0 | 10 | CDAE | null | CN[C@H](C1CC=CC1)[C@@H](O)c1cn2ccccc2n1 | true | CCC(C1CCCC1)C(C)C1CC2CCCCC2C1 | C1=CCC(CCc2cn3ccccc3n2)C1 | 257.337 | 74.8635 | 1.9219 | 4 | 2 |
CC(C)[C@@H]1C[C@]1(N)C(=O)N1CCO[C@H](CC(F)(F)F)C1 | 2,198,306,266 | UTLSIWGLBRSQIC-JFGNBEQYSA-N | 294.317 | 1.54 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@]1(N)C(=O)N1CCO[C@H](CC(F)(F)F)C1 | true | CC(C)C1CC1(C)C(C)C1CCCC(CC(C)(C)C)C1 | O=C(C1CC1)N1CCOCC1 | 294.317 | 66.8554 | 1.5396 | 3 | 1 |
CCN([C@H]1CCS(=O)(=O)C1)[C@@](C)(CN)CC(C)C | 387,314,336 | ARLCLLCIWLUKFX-QWHCGFSZSA-N | 276.446 | 1.259 | 0 | 10 | CDAE | null | CCN([C@H]1CCS(=O)(=O)C1)[C@@](C)(CN)CC(C)C | true | CCC(C1CCC(C)(C)C1)C(C)(CC)CC(C)C | O=S1(=O)CCCC1 | 276.446 | 76.3532 | 1.2589 | 4 | 1 |
Cc1ccccc1OCC(=O)Nc1ccnc(CO)c1 | 765,305,670 | FVNUOZWIKTWXTD-UHFFFAOYSA-N | 272.304 | 1.9 | 0 | 10 | CDAE | null | Cc1ccccc1OCC(=O)Nc1ccnc(CO)c1 | true | CCC1CCCC(CC(C)CCC2CCCCC2C)C1 | O=C(COc1ccccc1)Nc1ccncc1 | 272.304 | 75.4635 | 1.89982 | 4 | 2 |
C[C@H]1NC[C@]1(O)C(=O)Cc1ccc(C2CCC2)cc1 | 2,231,624,153 | SPEDNJOAWKHWCJ-BDJLRTHQSA-N | 259.349 | 1.789 | 0 | 10 | CDAE | null | C[C@H]1NC[C@]1(O)C(=O)Cc1ccc(C2CCC2)cc1 | true | CC1CCC1(C)C(C)CC1CCC(C2CCC2)CC1 | O=C(Cc1ccc(C2CCC2)cc1)C1CNC1 | 259.349 | 74.1595 | 1.7885 | 3 | 2 |
CCn1cc([C@H](O)C(=O)[C@H]2CCC[C@H](OC)C2)cn1 | 2,090,975,037 | WLIPWLZFUXVFDB-JKOKRWQUSA-N | 266.341 | 1.711 | 0 | 10 | CDAE | null | CCn1cc([C@H](O)C(=O)[C@H]2CCC[C@H](OC)C2)cn1 | true | CCC1CCCC(C(C)C(C)C2CCC(CC)C2)C1 | O=C(Cc1cn[nH]c1)C1CCCCC1 | 266.341 | 70.6228 | 1.7107 | 5 | 1 |
CC(C)CC[C@H](N)C(=O)N(C)CC12CC(C)(CO1)C2 | 1,879,889,857 | VJXFBUQKDWGGBQ-GRTSSRMGSA-N | 268.401 | 1.777 | 0 | 10 | CDAE | null | CC(C)CC[C@H](N)C(=O)N(C)CC12CC(C)(CO1)C2 | true | CC(C)CCC(C)C(C)C(C)CC12CCC(C)(C1)C2 | C1OC2CC1C2 | 268.401 | 75.7084 | 1.7774 | 3 | 1 |
C[C@@](CC(F)(F)F)(NC(=O)N1CCCC1)C(=O)O | 2,054,662,994 | NROHSQHOQKUIIE-VIFPVBQESA-N | 268.235 | 1.588 | 0 | 10 | CDAE | null | C[C@@](CC(F)(F)F)(NC(=O)N1CCCC1)C(=O)O | true | CC(CC(C)(CC(C)(C)C)C(C)C)C1CCCC1 | C1CCNC1 | 268.235 | 56.0515 | 1.5875 | 2 | 2 |
CCC[C@]1(NC(=O)c2ccc3nn[nH]c3c2)CCNC1 | 2,157,553,254 | MEGOZPQMVAAJPY-AWEZNQCLSA-N | 273.34 | 1.22 | 0 | 10 | CDAE | null | CCC[C@]1(NC(=O)c2ccc3nn[nH]c3c2)CCNC1 | true | CCCC1(CC(C)C2CCC3CCCC3C2)CCCC1 | O=C(NC1CCNC1)c1ccc2nn[nH]c2c1 | 273.34 | 76.4806 | 1.2199 | 4 | 3 |
CN(C)S(=O)(=O)c1nccn1C[C@]1(Cl)CC1(F)F | 2,084,859,711 | PMFXAQZTITZGMD-MRVPVSSYSA-N | 299.73 | 1.15 | 0 | 10 | CDAE | null | CN(C)S(=O)(=O)c1nccn1C[C@]1(Cl)CC1(F)F | true | CC(C)C(C)(C)C1CCCC1CC1(C)CC1(C)C | c1cn(CC2CC2)cn1 | 299.73 | 61.2478 | 1.15 | 4 | 0 |
COc1cc(C)cc(OC)c1[C@H](O)[C@]12CNC[C@@H]1C2 | 2,271,547,278 | LDVIBFIVZODCPB-NZVBXONLSA-N | 263.337 | 1.655 | 0 | 10 | CDAE | null | COc1cc(C)cc(OC)c1[C@H](O)[C@]12CNC[C@@H]1C2 | true | CCC1CC(C)CC(CC)C1C(C)C12CCCC1C2 | c1ccc(CC23CNCC2C3)cc1 | 263.337 | 72.6525 | 1.65512 | 4 | 2 |
CC[C@H](C)NC[C@H](C)CN1CCO[C@H]2COC[C@H]21 | 2,222,618,464 | CJUVAHGRKRLGIY-FQUUOJAGSA-N | 256.39 | 1.11 | 0 | 10 | CDAE | null | CC[C@H](C)NC[C@H](C)CN1CCO[C@H]2COC[C@H]21 | true | CCC(C)CCC(C)CC1CCCC2CCCC21 | C1COC2COCC2N1 | 256.39 | 72.8397 | 1.1102 | 4 | 1 |
CN1CC[C@H](c2noc([C@H]3CCCC34CNC4)n2)C1 | 2,339,425,288 | FBRXBODVMLKQHA-WDEREUQCSA-N | 262.357 | 1.346 | 0 | 10 | CDAE | null | CN1CC[C@H](c2noc([C@H]3CCCC34CNC4)n2)C1 | true | CC1CCC(C2CCC(C3CCCC34CCC4)C2)C1 | C1CC(c2nc(C3CCNC3)no2)C2(C1)CNC2 | 262.357 | 71.0477 | 1.3458 | 5 | 1 |
O=S(=O)(NCC1[C@@H]2CCCC[C@@H]12)c1cccc(CO)c1 | 2,150,045,521 | LHKBJEOZQZFAMR-ZIAGYGMSSA-N | 295.404 | 1.893 | 0 | 10 | CDAE | null | O=S(=O)(NCC1[C@@H]2CCCC[C@@H]12)c1cccc(CO)c1 | true | CCC1CCCC(C(C)(C)CCC2C3CCCCC32)C1 | O=S(=O)(NCC1C2CCCCC21)c1ccccc1 | 295.404 | 76.4913 | 1.8934 | 3 | 2 |
CC[C@H](CNC(=O)Cc1c[nH]c2cnccc12)C(=O)OC | 1,773,566,342 | SFMVCALAWPXRNK-SNVBAGLBSA-N | 289.335 | 1.421 | 0 | 10 | CDAE | null | CC[C@H](CNC(=O)Cc1c[nH]c2cnccc12)C(=O)OC | true | CCC(C)C(CC)CCC(C)CC1CCC2CCCCC21 | c1cc2cc[nH]c2cn1 | 289.335 | 78.6044 | 1.4208 | 4 | 2 |
N[C@@]1(C(=O)NCC[C@@H]2CCC[C@H]2O)C[C@@H]2CCC[C@@H]21 | 2,334,736,116 | MFZMEEHIXPMWGV-BAYHKCFCSA-N | 266.385 | 1.171 | 0 | 10 | CDAE | null | N[C@@]1(C(=O)NCC[C@@H]2CCC[C@H]2O)C[C@@H]2CCC[C@@H]21 | true | CC1CCCC1CCCC(C)C1(C)CC2CCCC21 | O=C(NCCC1CCCC1)C1CC2CCCC21 | 266.385 | 73.3409 | 1.1712 | 3 | 3 |
Nc1nnc(-c2ccc(OC[C@H]3COCCO3)cc2)o1 | 664,024,546 | CKBNZWIARJQMCZ-LLVKDONJSA-N | 277.28 | 1.113 | 0 | 10 | CDAE | null | Nc1nnc(-c2ccc(OC[C@H]3COCCO3)cc2)o1 | true | CC1CCC(C2CCC(CCC3CCCCC3)CC2)C1 | c1nnc(-c2ccc(OCC3COCCO3)cc2)o1 | 277.28 | 70.2004 | 1.113 | 7 | 1 |
Cc1nc2c([C@H](O)CCNCC3CC3)ncnc2s1 | 2,132,650,359 | DLMMXSXBNIUZSL-SNVBAGLBSA-N | 278.381 | 1.818 | 0 | 10 | CDAE | null | Cc1nc2c([C@H](O)CCNCC3CC3)ncnc2s1 | true | CC1CC2CCCC(C(C)CCCCC3CC3)C2C1 | c1nc(CCCNCC2CC2)c2ncsc2n1 | 278.381 | 75.1175 | 1.81782 | 6 | 2 |
CC(C)C[C@H]1C[C@H]1CNC(=O)N1CCC[C@@H]1C(=O)O | 388,240,408 | RKUPNEVWJLEHFR-SDDRHHMPSA-N | 268.357 | 1.927 | 0 | 10 | CDAE | null | CC(C)C[C@H]1C[C@H]1CNC(=O)N1CCC[C@@H]1C(=O)O | true | CC(C)CC1CC1CCC(C)C1CCCC1C(C)C | O=C(NCC1CC1)N1CCCC1 | 268.357 | 71.8145 | 1.9272 | 2 | 2 |
CN=c1[nH]oc(C)c1C(=O)NCC1C[C@H](C)O[C@@H](C)C1 | 2,163,528,771 | NSJBUNOINAJQAP-IUCAKERBSA-N | 281.356 | 1.38 | 0 | 10 | CDAE | null | CN=c1[nH]oc(C)c1C(=O)NCC1C[C@H](C)O[C@@H](C)C1 | true | CCC1CCC(C)C1C(C)CCC1CC(C)CC(C)C1 | N=c1[nH]occ1C(=O)NCC1CCOCC1 | 281.356 | 74.3489 | 1.38002 | 4 | 2 |
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