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@@]1(CNCc2nc3ccccc3s2)COC[C@@H]1N | 2,104,117,777 | DVBBUBDJYFAPPJ-GXTWGEPZSA-N | 277.393 | 1.75 | 0 | 10 | CDAE | null | C[C@@]1(CNCc2nc3ccccc3s2)COC[C@@H]1N | true | CC1CCCC1(C)CCCC1CC2CCCCC2C1 | c1ccc2sc(CNCC3CCOC3)nc2c1 | 277.393 | 78.2281 | 1.7497 | 5 | 2 |
CCN[C@H](CCn1ccnc1C)c1nnn(C)c1C | 2,231,220,474 | KXNKKUGFMFSUPU-GFCCVEGCSA-N | 262.361 | 1.369 | 0 | 10 | CDAE | null | CCN[C@H](CCn1ccnc1C)c1nnn(C)c1C | true | CCCC(CCC1CCCC1C)C1CCC(C)C1C | c1cn(CCCc2c[nH]nn2)cn1 | 262.361 | 73.7387 | 1.36934 | 6 | 1 |
CCCCCC[C@H](C)C(=O)N(C)C[C@H](C)NC(=O)C(N)=O | 1,701,652,939 | NLXCTSJPKQLDSN-RYUDHWBXSA-N | 299.415 | 1.041 | 0 | 10 | CDAE | null | CCCCCC[C@H](C)C(=O)N(C)C[C@H](C)NC(=O)C(N)=O | true | CCCCCCC(C)C(C)C(C)CC(C)CC(C)C(C)C | 299.415 | 82.3591 | 1.0413 | 3 | 2 | |
CC(C)N1CC[C@@H]1CNC(=O)[C@H](C)NC(=O)CC(C)(C)C | 1,446,129,988 | NDINUSQCSXNGHL-QWHCGFSZSA-N | 297.443 | 1.526 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@H]1CNC(=O)[C@H](C)NC(=O)CC(C)(C)C | true | CC(CC(C)C(C)CCC1CCC1C(C)C)CC(C)(C)C | C1CNC1 | 297.443 | 84.9334 | 1.5262 | 3 | 2 |
COCCC[C@@H](C)C(=O)N1CCN(C(C)=O)C[C@@H]1C | 349,176,269 | LKELTNLGSACVCG-NEPJUHHUSA-N | 270.373 | 1.128 | 0 | 10 | CDAE | null | COCCC[C@@H](C)C(=O)N1CCN(C(C)=O)C[C@@H]1C | true | CCCCCC(C)C(C)C1CCC(C(C)C)CC1C | C1CNCCN1 | 270.373 | 73.703 | 1.1283 | 3 | 0 |
Cc1cc(C(N)=O)ccc1NC[C@H]1CC[C@@H](C(=O)O)O1 | 394,297,011 | RPZMQYZZSGVYCD-PWSUYJOCSA-N | 278.308 | 1.138 | 0 | 10 | CDAE | null | Cc1cc(C(N)=O)ccc1NC[C@H]1CC[C@@H](C(=O)O)O1 | true | CC(C)C1CCC(CCC2CCC(C(C)C)CC2C)C1 | c1ccc(NCC2CCCO2)cc1 | 278.308 | 73.7174 | 1.13802 | 4 | 3 |
COCC(COC)N(C)[C@H](CN)[C@@H]1CCC(F)(F)C1 | 713,057,134 | GPRKKLPMOSISCG-ZYHUDNBSSA-N | 280.359 | 1.342 | 0 | 10 | CDAE | null | COCC(COC)N(C)[C@H](CN)[C@@H]1CCC(F)(F)C1 | true | CCCC(CCC)C(C)C(CC)C1CCC(C)(C)C1 | C1CCCC1 | 280.359 | 70.4334 | 1.3423 | 4 | 1 |
C[C@@H]1CCC[C@](N)(C(=O)N(C)C[C@H]2CCN2C)C1 | 2,066,386,309 | HYMZEKNCPKMVMJ-YRGRVCCFSA-N | 253.39 | 1.057 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@](N)(C(=O)N(C)C[C@H]2CCN2C)C1 | true | CC1CCCC(C)(C(C)C(C)CC2CCC2C)C1 | O=C(NCC1CCN1)C1CCCCC1 | 253.39 | 73.2224 | 1.0565 | 3 | 1 |
CCCNC[C@H]1C[C@H]1CN(C)Cc1cnns1 | 1,941,070,654 | JDYCKAABEPKMNC-MNOVXSKESA-N | 254.403 | 1.606 | 0 | 10 | CDAE | null | CCCNC[C@H]1C[C@H]1CN(C)Cc1cnns1 | true | CCCCCC1CC1CC(C)CC1CCCC1 | c1nnsc1CNCC1CC1 | 254.403 | 71.0007 | 1.6056 | 5 | 1 |
CCN(C(=O)[C@@H](F)C(F)(F)F)[C@@H]1CCN(C(C)=O)C1 | 1,409,208,454 | ISJHFKYEDOWIBY-RKDXNWHRSA-N | 284.253 | 1.356 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H](F)C(F)(F)F)[C@@H]1CCN(C(C)=O)C1 | true | CCC(C1CCC(C(C)C)C1)C(C)C(C)C(C)(C)C | C1CCNC1 | 284.253 | 58.997 | 1.3561 | 2 | 0 |
Cc1nc(NN)cc(C(=O)N(C)CC2CC(F)(F)C2)n1 | 723,241,617 | OIYFVLMUALNALH-UHFFFAOYSA-N | 285.298 | 1.188 | 0 | 10 | CDAE | null | Cc1nc(NN)cc(C(=O)N(C)CC2CC(F)(F)C2)n1 | true | CCC1CC(C)CC(C(C)C(C)CC2CC(C)(C)C2)C1 | O=C(NCC1CCC1)c1ccncn1 | 285.298 | 69.2106 | 1.18792 | 5 | 2 |
CCCc1nc(Cl)cc(OC2(CN)CSC2)n1 | 2,248,002,760 | FHFOJRGNBWMPNV-UHFFFAOYSA-N | 273.789 | 1.906 | 0 | 10 | CDAE | null | CCCc1nc(Cl)cc(OC2(CN)CSC2)n1 | true | CCCC1CC(C)CC(CC2(CC)CCC2)C1 | c1cc(OC2CSC2)ncn1 | 273.789 | 70.7754 | 1.9056 | 5 | 1 |
O=C(N=c1ccn(Cc2ccncc2)[nH]1)N1CC[C@H]1C1CC1 | 556,600,974 | RYHIJWSSGISWAE-AWEZNQCLSA-N | 297.362 | 1.765 | 0 | 10 | CDAE | null | O=C(N=c1ccn(Cc2ccncc2)[nH]1)N1CC[C@H]1C1CC1 | true | CC(CC1CCC(CC2CCCCC2)C1)C1CCC1C1CC1 | O=C(N=c1ccn(Cc2ccncc2)[nH]1)N1CCC1C1CC1 | 297.362 | 80.9157 | 1.7645 | 3 | 1 |
C[C@@H](NC(=O)N1CC[C@@H]1C(=O)O)C(F)(F)C(F)(F)F | 2,126,061,786 | SPBHSUDAAORNLS-RFZPGFLSSA-N | 290.188 | 1.441 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)N1CC[C@@H]1C(=O)O)C(F)(F)C(F)(F)F | true | CC(C)C1CCC1C(C)CC(C)C(C)(C)C(C)(C)C | C1CNC1 | 290.188 | 51.7425 | 1.441 | 2 | 2 |
O=C(O)[C@@H]1CC[C@H](COCc2ccnn2C(F)(F)F)O1 | 2,199,746,983 | AFAPVDZGKZFDQZ-BDAKNGLRSA-N | 294.229 | 1.508 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CC[C@H](COCc2ccnn2C(F)(F)F)O1 | true | CC(C)C1CCC(CCCC2CCCC2C(C)(C)C)C1 | c1cc(COCC2CCCO2)[nH]n1 | 294.229 | 58.7118 | 1.5082 | 5 | 1 |
CN(C(=O)C12CCC(CC1)CN2)[C@@H]1CCCOC1 | 2,028,223,846 | YCWBIJVERHXSRD-MBHSVXNSSA-N | 252.358 | 1.156 | 0 | 10 | CDAE | null | CN(C(=O)C12CCC(CC1)CN2)[C@@H]1CCCOC1 | true | CC(C1CCCCC1)C(C)C12CCC(CC1)CC2 | O=C(NC1CCCOC1)C12CCC(CC1)CN2 | 252.358 | 69.3027 | 1.156 | 3 | 1 |
CCOC(=O)[C@@H]1CCN(C)[C@@H]1c1cc(C)nn1C | 260,188,278 | GJLYHMNYBCYLAM-PWSUYJOCSA-N | 251.33 | 1.284 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCN(C)[C@@H]1c1cc(C)nn1C | true | CCCC(C)C1CCC(C)C1C1CC(C)CC1C | c1cc(C2CCCN2)[nH]n1 | 251.33 | 68.056 | 1.28442 | 5 | 0 |
CC(C)O[C@@H]1CCCN(C(=O)N2CCN[C@H](C)C2)C1 | 2,104,220,995 | BORZURNXLRTULC-CHWSQXEVSA-N | 269.389 | 1.29 | 0 | 10 | CDAE | null | CC(C)O[C@@H]1CCCN(C(=O)N2CCN[C@H](C)C2)C1 | true | CC(C)CC1CCCC(C(C)C2CCCC(C)C2)C1 | O=C(N1CCCCC1)N1CCNCC1 | 269.389 | 75.2497 | 1.2895 | 3 | 1 |
Cc1cc2ccccc2[nH]c1=NCC[C@H]1COC[C@H]1N | 2,167,628,121 | DLCLHNGVWWZICO-UONOGXRCSA-N | 271.364 | 1.741 | 0 | 10 | CDAE | null | Cc1cc2ccccc2[nH]c1=NCC[C@H]1COC[C@H]1N | true | CC1CCCC1CCCC1CC2CCCCC2CC1C | c1ccc2[nH]c(=NCCC3CCOC3)ccc2c1 | 271.364 | 80.3671 | 1.74082 | 3 | 2 |
CCc1cnc(NC(=O)[C@@H](N)COC(C)C)s1 | 659,280,993 | ZGFGPKQPCDBLHP-VIFPVBQESA-N | 257.359 | 1.396 | 0 | 10 | CDAE | null | CCc1cnc(NC(=O)[C@@H](N)COC(C)C)s1 | true | CCC1CCC(CC(C)C(C)CCC(C)C)C1 | c1cscn1 | 257.359 | 69.1851 | 1.3963 | 5 | 2 |
CC(C)C1(NC(=O)N[C@@H]2C[C@@]3(C(=O)O)CO[C@H]2C3)CC1 | 2,280,842,087 | HKZZZLYKPDTVHR-NRUUGDAUSA-N | 282.34 | 1.106 | 0 | 10 | CDAE | null | CC(C)C1(NC(=O)N[C@@H]2C[C@@]3(C(=O)O)CO[C@H]2C3)CC1 | true | CC(CC1CC2(C(C)C)CCC1C2)CC1(C(C)C)CC1 | O=C(NC1CC1)NC1CC2COC1C2 | 282.34 | 71.3012 | 1.1064 | 3 | 3 |
CC(C)C[C@@H](N)CC(=O)N(C)[C@H]1COCC1(F)F | 2,076,385,110 | NBBMZDBDNKNIHA-ZJUUUORDSA-N | 264.316 | 1.242 | 0 | 10 | CDAE | null | CC(C)C[C@@H](N)CC(=O)N(C)[C@H]1COCC1(F)F | true | CC(C)CC(C)CC(C)C(C)C1CCCC1(C)C | C1CCOC1 | 264.316 | 64.3714 | 1.2424 | 3 | 1 |
CC[C@@H]1CN(CCOCCCOC)[C@](C)(CC)CN1 | 300,074,829 | QYGHYDPAJOJAGM-HUUCEWRRSA-N | 272.433 | 1.892 | 0 | 10 | CDAE | null | CC[C@@H]1CN(CCOCCCOC)[C@](C)(CC)CN1 | true | CCCCCCCCC1CC(CC)CCC1(C)CC | C1CNCCN1 | 272.433 | 79.6627 | 1.892 | 4 | 1 |
CC[C@H](C)C[C@@](N)(CO)CO[C@H]1C[C@H](n2cncn2)C1 | 2,207,632,796 | MPOGAPIYZWVEOG-XDQVBPFNSA-N | 282.388 | 1.124 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@@](N)(CO)CO[C@H]1C[C@H](n2cncn2)C1 | true | CCC(C)CC(C)(CC)CCC1CC(C2CCCC2)C1 | c1ncn(C2CCC2)n1 | 282.388 | 76.1092 | 1.1242 | 6 | 2 |
COCCC1(CNC[C@H]2CNCc3nccn3C2)CC1 | 2,163,406,247 | SEYGAYNSZIFEEW-CYBMUJFWSA-N | 278.4 | 1.009 | 0 | 10 | CDAE | null | COCCC1(CNC[C@H]2CNCc3nccn3C2)CC1 | true | CCCCC1(CCCC2CCCC3CCCC3C2)CC1 | c1cn2c(n1)CNCC(CNCC1CC1)C2 | 278.4 | 78.4534 | 1.0088 | 5 | 2 |
CC(C)=CC(=O)NC[C@H](C)CNC(=O)Cc1occc1C | 1,532,090,829 | UEVNTZNQYAELTM-LBPRGKRZSA-N | 292.379 | 1.965 | 0 | 10 | CDAE | null | CC(C)=CC(=O)NC[C@H](C)CNC(=O)Cc1occc1C | true | CC(C)CC(C)CCC(C)CCC(C)CC1CCCC1C | c1ccoc1 | 292.379 | 81.7634 | 1.96522 | 3 | 2 |
COCCNCC(=O)Nc1cnccc1C(F)(F)F | 717,883,470 | NYYVVLNYNGUJOR-UHFFFAOYSA-N | 277.246 | 1.275 | 0 | 10 | CDAE | null | COCCNCC(=O)Nc1cnccc1C(F)(F)F | true | CCCCCCC(C)CC1CCCCC1C(C)(C)C | c1ccncc1 | 277.246 | 62.6144 | 1.2749 | 4 | 2 |
C[C@@H]1C[C@@H]2CN(CCCCC(C)(C)CN)CCN2C1=O | 2,181,294,035 | VMBPOEALXYFDHV-ZIAGYGMSSA-N | 281.444 | 1.694 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CN(CCCCC(C)(C)CN)CCN2C1=O | true | CCC(C)(C)CCCCC1CCC2C(C1)CC(C)C2C | O=C1CCC2CNCCN12 | 281.444 | 82.4084 | 1.6942 | 3 | 1 |
Cc1nnsc1CN(C)c1nnc(CNC(C)C)s1 | 2,335,989,391 | RESUYDULXPOFRY-UHFFFAOYSA-N | 298.441 | 1.832 | 0 | 10 | CDAE | null | Cc1nnsc1CN(C)c1nnc(CNC(C)C)s1 | true | CC(C)CCC1CCC(C(C)CC2CCCC2C)C1 | c1nnc(NCc2cnns2)s1 | 298.441 | 78.6377 | 1.83242 | 8 | 1 |
CN1CCC[C@@H]2CCN(CCC3CCNCC3)C[C@H]21 | 2,335,560,829 | OYEJGCKJIJOFRL-HZPDHXFCSA-N | 265.445 | 1.792 | 0 | 10 | CDAE | null | CN1CCC[C@@H]2CCN(CCC3CCNCC3)C[C@H]21 | true | CC1CCCC2CCC(CCC3CCCCC3)CC12 | C1CNC2CN(CCC3CCNCC3)CCC2C1 | 265.445 | 80.4097 | 1.7922 | 3 | 1 |
CCCN[C@H](C1[C@@H]2CCCCC[C@@H]12)C1(O)COC1 | 2,049,203,185 | MLWLPYMIVPIAIY-YRGRVCCFSA-N | 253.386 | 1.942 | 0 | 10 | CDAE | null | CCCN[C@H](C1[C@@H]2CCCCC[C@@H]12)C1(O)COC1 | true | CCCCC(C1C2CCCCCC21)C1(C)CCC1 | C1CCC2C(CC1)C2CC1COC1 | 253.386 | 71.4055 | 1.9422 | 3 | 2 |
CC=C[C@](C)(C[C@@H]1CCCS1(=O)=O)OCCCN | 2,263,061,940 | MNRKDLPVQSTYSV-QWHCGFSZSA-N | 275.414 | 1.654 | 0 | 10 | CDAE | null | CC=C[C@](C)(C[C@@H]1CCCS1(=O)=O)OCCCN | true | CCCCCC(C)(CCC)CC1CCCC1(C)C | O=S1(=O)CCCC1 | 275.414 | 74.2682 | 1.6539 | 4 | 1 |
CC(=O)NCCN(C)C(=O)N[C@H](C)C1CCC(F)CC1 | 661,957,524 | SUBLBZLZUOLMOA-QFWMXSHPSA-N | 287.379 | 1.681 | 0 | 10 | CDAE | null | CC(=O)NCCN(C)C(=O)N[C@H](C)C1CCC(F)CC1 | true | CC(C)CCCC(C)C(C)CC(C)C1CCC(C)CC1 | C1CCCCC1 | 287.379 | 76.1614 | 1.6807 | 2 | 2 |
O[C@H](C[C@]12CO[C@](C(F)(F)F)(C1)C2)[C@@H]1C=CCCN1 | 2,338,117,931 | QCFKDNSHNZDNFP-WHOHXGKFSA-N | 277.286 | 1.767 | 0 | 10 | CDAE | null | O[C@H](C[C@]12CO[C@](C(F)(F)F)(C1)C2)[C@@H]1C=CCCN1 | true | CC(CC12CCC(C(C)(C)C)(C1)C2)C1CCCCC1 | C1=CC(CCC23COC(C2)C3)NCC1 | 277.286 | 62.5765 | 1.767 | 3 | 2 |
CN(C[C@@H]1[C@@H]2CCCO[C@@H]21)[C@@H]1[C@H]2COC[C@@H]1C[C@@H](N)C2 | 2,285,907,093 | SPKMTXKRNIZORO-QGRVMZGNSA-N | 280.412 | 1.096 | 0 | 10 | CDAE | null | CN(C[C@@H]1[C@@H]2CCCO[C@H]12)[C@H]1[C@@H]2COC[C@H]1C[C@H](N)C2 | false | CC1CC2CCCC(C1)C2C(C)CC1C2CCCCC21 | C1CC2COCC(C1)C2NCC1C2CCCOC21 | 280.412 | 77.3804 | 1.0955 | 4 | 1 |
COCC(COC)C[C@@H](O)C[C@H](CN)C(F)(F)F | 2,078,658,758 | SMDBOLKWYOWIPM-NXEZZACHSA-N | 273.295 | 1.174 | 0 | 10 | CDAE | null | COCC(COC)C[C@@H](O)C[C@H](CN)C(F)(F)F | true | CCCC(CCC)CC(C)CC(CC)C(C)(C)C | 273.295 | 61.0822 | 1.1737 | 4 | 2 | |
CCC1(CC)OCCC[C@@H]1N1CC[C@@]2(CNCCO2)C1 | 2,155,152,819 | PMOAOJFPQMYVCR-LSDHHAIUSA-N | 282.428 | 1.789 | 0 | 10 | CDAE | null | CCC1(CC)OCCC[C@@H]1N1CC[C@@]2(CNCCO2)C1 | true | CCC1(CC)CCCCC1C1CCC2(CCCCC2)C1 | C1COCC(N2CCC3(CNCCO3)C2)C1 | 282.428 | 80.0297 | 1.7885 | 4 | 1 |
C[C@H](C(=O)NCc1cc2c(ncn2C)s1)C(N)=S | 2,054,969,315 | IIODFIZWXLWLSK-LURJTMIESA-N | 282.394 | 1.173 | 0 | 10 | CDAE | null | C[C@H](C(=O)NCc1cc2c(ncn2C)s1)C(N)=S | true | CC(C)C(C)C(C)CCC1CC2CCC(C)C2C1 | c1nc2sccc2[nH]1 | 282.394 | 76.3871 | 1.1732 | 5 | 2 |
O[C@H](CN1CC[C@H](N2CCCCC2)C1)CC1(O)CCC1 | 528,381,646 | OGBSOKPONFPTOQ-GJZGRUSLSA-N | 282.428 | 1.213 | 0 | 10 | CDAE | null | O[C@H](CN1CC[C@H](N2CCCCC2)C1)CC1(O)CCC1 | true | CC(CC1CCC(C2CCCCC2)C1)CC1(C)CCC1 | C1CCN(C2CCN(CCCC3CCC3)C2)CC1 | 282.428 | 79.6936 | 1.2126 | 4 | 2 |
CCCN[C@@H]1CCN(CCN2CCSCC2)[C@H](C)C1 | 300,711,803 | AZRCAUFNTQLORN-HUUCEWRRSA-N | 285.501 | 1.888 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN(CCN2CCSCC2)[C@H](C)C1 | true | CCCCC1CCC(CCC2CCCCC2)C(C)C1 | C1CCN(CCN2CCSCC2)CC1 | 285.501 | 86.1157 | 1.8877 | 4 | 1 |
CCN(C[C@]1(C)C[C@H](OC)CN1)[C@H](C)CN(C)C | 701,574,974 | JVRNVPAAKKPZRR-RDBSUJKOSA-N | 257.422 | 1.025 | 0 | 10 | CDAE | null | CCN(C[C@]1(C)C[C@H](OC)CN1)[C@H](C)CN(C)C | true | CCC1CCC(C)(CC(CC)C(C)CC(C)C)C1 | C1CCNC1 | 257.422 | 77.0847 | 1.0254 | 4 | 1 |
CCN(CC)C(=O)CN(C)C[C@H](C)CN1CCCCC1 | 2,172,196,881 | OMJPSLRGDFPYLH-HNNXBMFYSA-N | 283.46 | 1.909 | 0 | 10 | CDAE | null | CCN(CC)C(=O)CN(C)C[C@H](C)CN1CCCCC1 | true | CCC(CC)C(C)CC(C)CC(C)CC1CCCCC1 | C1CCNCC1 | 283.46 | 84.88 | 1.9086 | 3 | 0 |
O=C(O)[C@H]1C[C@@H](NCC23CCC(CC2)OC3)CCO1 | 2,138,878,715 | LOENMNUMLDQEHA-WDBLDGLGSA-N | 269.341 | 1.167 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C[C@@H](NCC23CCC(CC2)OC3)CCO1 | true | CC(C)C1CCCC(CCC23CCC(CC2)CC3)C1 | C1CC(NCC23CCC(CC2)OC3)CCO1 | 269.341 | 69.0415 | 1.1674 | 4 | 2 |
Cc1cc(CNC(=O)C[C@@H]2CNC[C@H](C)O2)cs1 | 1,970,083,985 | LESCTZDITLLCLX-JOYOIKCWSA-N | 268.382 | 1.44 | 0 | 10 | CDAE | null | Cc1cc(CNC(=O)C[C@@H]2CNC[C@H](C)O2)cs1 | true | CC1CCC(CCC(C)CC2CCCC(C)C2)C1 | O=C(CC1CNCCO1)NCc1ccsc1 | 268.382 | 72.7244 | 1.43972 | 4 | 2 |
CCN1CC[C@H](N(C)C(=O)NC[C@H]2CCOC2)[C@H](C)C1 | 448,462,950 | XYTUIXTZCIXSRC-MCIONIFRSA-N | 283.416 | 1.395 | 0 | 10 | CDAE | null | CCN1CC[C@H](N(C)C(=O)NC[C@H]2CCOC2)[C@H](C)C1 | true | CCC1CCC(C(C)C(C)CCC2CCCC2)C(C)C1 | O=C(NCC1CCOC1)NC1CCNCC1 | 283.416 | 79.7707 | 1.3946 | 3 | 1 |
OCc1ccc(OC[C@@H](O)CF)c(Br)c1 | 386,292,716 | UAXYMXZJZWZPSK-QMMMGPOBSA-N | 279.105 | 1.651 | 0 | 10 | CDAE | null | OCc1ccc(OC[C@@H](O)CF)c(Br)c1 | true | CCC(C)CCC1CCC(CC)CC1C | c1ccccc1 | 279.105 | 57.5416 | 1.6506 | 3 | 2 |
CCO[C@@H](CN=c1cc(CN)[nH]cc1Cl)C(F)(F)F | 2,336,310,419 | MYQMUEWFMBIGKP-JTQLQIEISA-N | 297.708 | 1.995 | 0 | 10 | CDAE | null | CCO[C@@H](CN=c1cc(CN)[nH]cc1Cl)C(F)(F)F | true | CCCC(CCC1CC(CC)CCC1C)C(C)(C)C | N=c1cc[nH]cc1 | 297.708 | 65.5931 | 1.9949 | 3 | 2 |
CCc1noc(C)c1CN[C@H](C(=O)O)C1CCC1 | 700,772,606 | BWVTWXGGEWETOF-LBPRGKRZSA-N | 252.314 | 1.888 | 0 | 10 | CDAE | null | CCc1noc(C)c1CN[C@H](C(=O)O)C1CCC1 | true | CCC1CCC(C)C1CCC(C(C)C)C1CCC1 | c1nocc1CNCC1CCC1 | 252.314 | 66.2225 | 1.88832 | 4 | 2 |
CC(C)N[C@H](CO)[C@@H](C)N(C)[C@@H](C)C(C)(F)F | 2,009,077,810 | HLAYJOKVQMKZQF-OUAUKWLOSA-N | 252.349 | 1.709 | 0 | 10 | CDAE | null | CC(C)N[C@H](CO)[C@@H](C)N(C)[C@@H](C)C(C)(F)F | true | CCC(CC(C)C)C(C)C(C)C(C)C(C)(C)C | 252.349 | 66.4535 | 1.7093 | 3 | 2 | |
COC(=O)C(C)(C)CS(=O)(=O)N(C)C1C[C@@H]2C[C@H]2C1 | 2,274,340,598 | RNVBGMHGRUYTAE-UWVGGRQHSA-N | 289.397 | 1.246 | 0 | 10 | CDAE | null | COC(=O)C(C)(C)CS(=O)(=O)N(C)C1C[C@@H]2C[C@H]2C1 | true | CCC(C)C(C)(C)CC(C)(C)C(C)C1CC2CC2C1 | C1CC2CC2C1 | 289.397 | 71.9658 | 1.2457 | 4 | 0 |
Cc1nscc1CCNC[C@H](O)C[C@H]1CCCO1 | 2,254,245,422 | WMJSBSUUQDPAJA-CHWSQXEVSA-N | 270.398 | 1.514 | 0 | 10 | CDAE | null | Cc1nscc1CCNC[C@H](O)C[C@H]1CCCO1 | true | CC(CCCCC1CCCC1C)CC1CCCC1 | c1nscc1CCNCCCC1CCCO1 | 270.398 | 73.0225 | 1.51362 | 5 | 2 |
C[C@H]1C[C@H](CC(=O)[C@H](O)[C@@H]2CNC(C)(C)C2)C[C@@H](C)O1 | 2,193,369,300 | KAVLZCBBYQDZMQ-WHRXGGIHSA-N | 283.412 | 1.898 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CC(=O)[C@H](O)[C@@H]2CNC(C)(C)C2)C[C@H](C)O1 | false | CC1CC(C)CC(CC(C)C(C)C2CCC(C)(C)C2)C1 | O=C(CC1CCOCC1)CC1CCNC1 | 283.412 | 78.5525 | 1.8982 | 4 | 2 |
CN1CCC[C@H](C(=O)O)[C@H]1CNC(=O)OC(C)(C)C | 96,944,362 | XNXWTRTYWKSSJQ-VHSXEESVSA-N | 272.345 | 1.306 | 0 | 10 | CDAE | null | CN1CCC[C@H](C(=O)O)[C@H]1CNC(=O)OC(C)(C)C | true | CC(CCC1C(C)CCCC1C(C)C)CC(C)(C)C | C1CCNCC1 | 272.345 | 71.0145 | 1.3061 | 4 | 2 |
CCCN[C@](C)(CO)CN1CCCC(F)(F)C1 | 405,025,716 | AAYPALZSRJOZTR-NSHDSACASA-N | 250.333 | 1.468 | 0 | 10 | CDAE | null | CCCN[C@](C)(CO)CN1CCCC(F)(F)C1 | true | CCCCC(C)(CC)CC1CCCC(C)(C)C1 | C1CCNCC1 | 250.333 | 64.4055 | 1.4681 | 3 | 2 |
C[C@@H]1CC[C@@H](CN)N(c2nnc([C@@H]3CCOC3)s2)C1 | 2,139,894,731 | JNJUTZMNJPMINT-MXWKQRLJSA-N | 282.413 | 1.606 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](CN)N(c2nnc([C@@H]3CCOC3)s2)C1 | true | CCC1CCC(C)CC1C1CCC(C2CCCC2)C1 | C1CCN(c2nnc(C3CCOC3)s2)CC1 | 282.413 | 76.6724 | 1.6056 | 6 | 1 |
COc1csc(C(=O)N(CCCNC(C)=O)C2CC2)c1 | 1,720,640,034 | HDOGUERXXGLABT-UHFFFAOYSA-N | 296.392 | 1.888 | 0 | 10 | CDAE | null | COc1csc(C(=O)N(CCCNC(C)=O)C2CC2)c1 | true | CCC1CCC(C(C)C(CCCCC(C)C)C2CC2)C1 | O=C(NC1CC1)c1cccs1 | 296.392 | 78.2302 | 1.8875 | 4 | 1 |
CC[C@]12C[C@H]1CN(C[C@@H]1CC[C@@H]3COC[C@@H]3O1)C2 | 2,326,653,750 | JRFVETOMVTVZPY-CAEXGNQWSA-N | 251.37 | 1.912 | 0 | 10 | CDAE | null | CC[C@]12C[C@H]1CN(C[C@@H]1CC[C@@H]3COC[C@@H]3O1)C2 | true | CCC12CC(CC3CCC4CCCC4C3)CC1C2 | C1CC2COCC2OC1CN1CC2CC2C1 | 251.37 | 69.475 | 1.9123 | 3 | 0 |
CC[C@@H](CC(F)F)C(=O)N=c1ccc(C(=O)OC)n[nH]1 | 590,992,139 | XFEMCVDAOLXHFH-ZETCQYMHSA-N | 287.266 | 1.305 | 0 | 10 | CDAE | null | CC[C@@H](CC(F)F)C(=O)N=c1ccc(C(=O)OC)n[nH]1 | true | CCC(C)C1CCC(CC(C)C(CC)CC(C)C)CC1 | N=c1cccn[nH]1 | 287.266 | 64.8992 | 1.305 | 4 | 1 |
C[C@@H]1CC[C@](C(=O)O)(N2CCC[C@@H](O)C2(C)C)C1 | 2,323,237,249 | HMMQEOVJTRRCSN-GYSYKLTISA-N | 255.358 | 1.865 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](C(=O)O)(N2CCC[C@@H](O)C2(C)C)C1 | true | CC1CCC(C(C)C)(C2CCCC(C)C2(C)C)C1 | C1CCN(C2CCCC2)CC1 | 255.358 | 69.4076 | 1.8651 | 3 | 2 |
Cc1cc(=NC(=O)N2CCCCC[C@H](N)C2)[nH]nc1C | 632,914,877 | XJZQBIGSFLWQDB-LBPRGKRZSA-N | 277.372 | 1.251 | 0 | 10 | CDAE | null | Cc1cc(=NC(=O)N2CCCCC[C@H](N)C2)[nH]nc1C | true | CC1CCCCCC(C(C)CC2CCC(C)C(C)C2)C1 | O=C(N=c1cccn[nH]1)N1CCCCCCC1 | 277.372 | 77.0371 | 1.25054 | 3 | 2 |
CN(C[C@@H](N)c1ncnn1C)C1CC(C(C)(C)C)C1 | 2,131,676,239 | BEVDYIFKYNGHRP-HTAVTVPLSA-N | 265.405 | 1.571 | 0 | 10 | CDAE | null | CN(C[C@@H](N)c1ncnn1C)C1CC(C(C)(C)C)C1 | true | CC(CC(C)C1CCCC1C)C1CC(C(C)(C)C)C1 | c1n[nH]c(CCNC2CCC2)n1 | 265.405 | 76.5284 | 1.5714 | 5 | 1 |
CN(C[C@H]1COCCO1)C[C@@H]1CCN[C@@H](C(F)(F)F)C1 | 2,184,299,535 | FQLIRDMPESVSRZ-GRYCIOLGSA-N | 296.333 | 1.264 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCN[C@@H](C(F)(F)F)C1)C[C@H]1COCCO1 | false | CC(CC1CCCCC1)CC1CCCC(C(C)(C)C)C1 | C1CC(CNCC2COCCO2)CCN1 | 296.333 | 68.6257 | 1.2641 | 4 | 1 |
CSC[C@@H](N)C(=O)NC1(C(F)(F)F)CCCC1 | 1,996,181,325 | IKWPSLHTIUMDOK-SSDOTTSWSA-N | 270.32 | 1.668 | 0 | 10 | CDAE | null | CSC[C@@H](N)C(=O)NC1(C(F)(F)F)CCCC1 | true | CCCC(C)C(C)CC1(C(C)(C)C)CCCC1 | C1CCCC1 | 270.32 | 61.7541 | 1.668 | 3 | 2 |
CC(C)OC[C@]1(OCCCN)[C@H]2[C@@H]3C[C@@H]4[C@@H]([C@H]23)[C@@H]41 | 2,262,569,970 | XPPNFNNQRLISLL-BRMKEXSVSA-N | 251.37 | 1.657 | 0 | 10 | CDAE | null | CC(C)OC[C@@]1(OCCCN)[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@H]32)[C@H]41 | false | CCCCCC1(CCC(C)C)C2C3CC4C(C32)C41 | C1C2C3CC4C1C4C23 | 251.37 | 68.9994 | 1.6573 | 3 | 1 |
CN[C@H](c1nncn1C(C)C)[C@@]1(O)CCC[C@@H]1C | 2,220,595,243 | AOOMARSRVXSQPT-DMDPSCGWSA-N | 252.362 | 1.671 | 0 | 10 | CDAE | null | CN[C@H](c1nncn1C(C)C)[C@@]1(O)CCC[C@@H]1C | true | CCC(C1CCCC1C(C)C)C1(C)CCCC1C | c1nnc(CC2CCCC2)[nH]1 | 252.362 | 70.1725 | 1.6706 | 5 | 2 |
CCN(C)CCC(=O)NCC1=CCN(CC)CC1 | 1,734,634,529 | BTPVTNCGTKUTPM-UHFFFAOYSA-N | 253.39 | 1.096 | 0 | 10 | CDAE | null | CCN(C)CCC(=O)NCC1=CCN(CC)CC1 | true | CCC(C)CCC(C)CCC1CCC(CC)CC1 | C1=CCNCC1 | 253.39 | 75.6117 | 1.0964 | 3 | 1 |
Cn1cc([C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2CC2)cn1 | 69,552,213 | CWCJMFQGWNKOBU-LLVKDONJSA-N | 295.339 | 1.945 | 0 | 10 | CDAE | null | Cn1cc([C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2CC2)cn1 | true | CC1CCC(C(C(C)C)C(C(C)CC(C)(C)C)C2CC2)C1 | c1n[nH]cc1CNC1CC1 | 295.339 | 74.6798 | 1.9453 | 5 | 1 |
CN[C@H]([C@H](C)CCOC)[C@]1(O)CCN(C(C)C)C1 | 1,920,585,608 | BSYWVFXGTPMDMU-MCIONIFRSA-N | 258.406 | 1.092 | 0 | 10 | CDAE | null | CN[C@H]([C@H](C)CCOC)[C@]1(O)CCN(C(C)C)C1 | true | CCCCC(C)C(CC)C1(C)CCC(C(C)C)C1 | C1CCNC1 | 258.406 | 74.7805 | 1.0922 | 4 | 2 |
Cc1ccccc1OCCN1C[C@@H](N)CC[C@H]1C(=O)O | 2,188,781,009 | INPOMKVDNSARCY-STQMWFEESA-N | 278.352 | 1.25 | 0 | 10 | CDAE | null | Cc1ccccc1OCCN1C[C@@H](N)CC[C@H]1C(=O)O | true | CC1CCC(C(C)C)C(CCCC2CCCCC2C)C1 | c1ccc(OCCN2CCCCC2)cc1 | 278.352 | 76.8802 | 1.25012 | 4 | 2 |
Cn1cnc(C(=O)Nc2ccc(F)cc2C(=O)O)c1 | 236,106,061 | OHQJOISYSAYNEH-UHFFFAOYSA-N | 263.228 | 1.51 | 0 | 10 | CDAE | null | Cn1cnc(C(=O)Nc2ccc(F)cc2C(=O)O)c1 | true | CC1CCC(C(C)CC2CCC(C)CC2C(C)C)C1 | O=C(Nc1ccccc1)c1c[nH]cn1 | 263.228 | 64.5205 | 1.5097 | 4 | 2 |
CC[C@@H](O)CN(C(=O)[C@H]1C[C@@H]2CC[C@H]1O2)C1CC1 | 2,308,933,423 | JKCGCIIMXUIGSJ-MROQNXINSA-N | 253.342 | 1.316 | 0 | 10 | CDAE | null | CC[C@@H](O)CN(C(=O)[C@H]1C[C@@H]2CC[C@H]1O2)C1CC1 | true | CCC(C)CC(C1CC1)C(C)C1CC2CCC1C2 | O=C(NC1CC1)C1CC2CCC1O2 | 253.342 | 67.0348 | 1.3158 | 3 | 1 |
C[C@@H](NC(=O)c1ccncc1C(=O)O)c1ncccn1 | 2,145,322,546 | KJXWGENWFOJPNW-MRVPVSSYSA-N | 272.264 | 1.061 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)c1ccncc1C(=O)O)c1ncccn1 | true | CC(C)C1CCCCC1C(C)CC(C)C1CCCCC1 | O=C(NCc1ncccn1)c1ccncc1 | 272.264 | 69.1095 | 1.0608 | 5 | 2 |
COc1ccccc1N(C)C[C@@H]1C[C@@H]2OCC[C@H]2N1 | 2,087,278,921 | XNKKAOZQTKHUFU-ZOWXZIJZSA-N | 262.353 | 1.651 | 0 | 10 | CDAE | null | COc1ccccc1N(C)C[C@@H]1C[C@@H]2OCC[C@H]2N1 | true | CCC1CCCCC1C(C)CC1CC2CCCC2C1 | c1ccc(NCC2CC3OCCC3N2)cc1 | 262.353 | 75.9497 | 1.6508 | 4 | 1 |
CCN[C@@](Cn1cc(C)cn1)(C(N)=O)[C@@H]1CC1(C)C | 2,340,872,068 | YCLAJUFWJOCMHH-BXUZGUMPSA-N | 264.373 | 1.071 | 0 | 10 | CDAE | null | CCN[C@@](Cn1cc(C)cn1)(C(N)=O)[C@@H]1CC1(C)C | true | CCCC(CC1CCC(C)C1)(C(C)C)C1CC1(C)C | c1cnn(CCC2CC2)c1 | 264.373 | 74.4541 | 1.07122 | 4 | 2 |
CN(C)C[C@@H]1CCN(c2cncc(F)c2CN)C1 | 2,027,415,383 | GCIMRHJNUWKDBT-JTQLQIEISA-N | 252.337 | 1.067 | 0 | 10 | CDAE | null | CN(C)C[C@@H]1CCN(c2cncc(F)c2CN)C1 | true | CCC1C(C)CCCC1C1CCC(CC(C)C)C1 | c1cncc(N2CCCC2)c1 | 252.337 | 70.9604 | 1.0673 | 4 | 1 |
CCO[C@H](CCN(C)C)CNC(=O)C1(C)C[C@H]2C[C@@H]2C1 | 342,550,462 | NOLTVPYUVZNALG-MGPQQGTHSA-N | 282.428 | 1.896 | 0 | 10 | CDAE | null | CCO[C@H](CCN(C)C)CNC(=O)C1(C)C[C@H]2C[C@@H]2C1 | true | CCCC(CCC(C)C)CCC(C)C1(C)CC2CC2C1 | C1CC2CC2C1 | 282.428 | 80.5327 | 1.8956 | 3 | 1 |
CC[C@H](CNC(=O)C[C@H](C)c1cnn(C)c1)NCCF | 1,481,836,928 | OLFHHLIAAMKEQA-WCQYABFASA-N | 284.379 | 1.368 | 0 | 10 | CDAE | null | CC[C@H](CNC(=O)C[C@H](C)c1cnn(C)c1)NCCF | true | CCCCC(CC)CCC(C)CC(C)C1CCC(C)C1 | c1cn[nH]c1 | 284.379 | 77.3064 | 1.3676 | 4 | 2 |
COC(=O)[C@@H]1CC[C@H](CN[C@H]2CC[C@H](N(C)C)CC2)O1 | 2,184,628,383 | KJKGWVQLAAQYTD-SYQHCUMBSA-N | 284.4 | 1.169 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@H](CN[C@H]2CC[C@H](N(C)C)CC2)O1 | true | CCC(C)C1CCC(CCC2CCC(C(C)C)CC2)C1 | C1CCC(NCC2CCCO2)CC1 | 284.4 | 77.6447 | 1.1694 | 5 | 1 |
COCc1nc([C@H](N)c2c(C)cccc2OC)n(C)n1 | 2,236,548,577 | JZEOUWQFLZBGHX-CYBMUJFWSA-N | 276.34 | 1.327 | 0 | 10 | CDAE | null | COCc1nc([C@H](N)c2c(C)cccc2OC)n(C)n1 | true | CCCC1CC(C)C(C(C)C2C(C)CCCC2CC)C1 | c1ccc(Cc2ncn[nH]2)cc1 | 276.34 | 75.4774 | 1.32662 | 6 | 1 |
CC1CC([C@@H](C)NC(=O)[C@H]2C[C@@H]3CNC[C@@H]3C2)C1 | 2,043,533,642 | XNWLOQHVIQNDJI-MNVIQLFQSA-N | 250.386 | 1.783 | 0 | 10 | CDAE | null | CC1CC([C@@H](C)NC(=O)[C@@H]2C[C@H]3CNC[C@H]3C2)C1 | false | CC1CC(C(C)CC(C)C2CC3CCCC3C2)C1 | O=C(NCC1CCC1)C1CC2CNCC2C1 | 250.386 | 72.0664 | 1.7828 | 2 | 2 |
FC1(F)[C@@H]2CC[C@H](CN3C[C@@H]4OCCO[C@H]4C3)C[C@H]21 | 2,109,806,880 | PBSLMYUTCPDWCE-QWQWKMKNSA-N | 273.323 | 1.767 | 0 | 10 | CDAE | null | FC1(F)[C@@H]2CC[C@H](CN3C[C@@H]4OCCO[C@H]4C3)C[C@H]21 | true | CC1(C)C2CCC(CC3CC4CCCCC4C3)CC21 | C1COC2CN(CC3CCC4CC4C3)CC2O1 | 273.323 | 65.188 | 1.7674 | 3 | 0 |
O=C1OC[C@H]2CN(C(=O)c3ccc(C(F)F)o3)C[C@@H]12 | 863,754,400 | RJWSLHTXBCLLOM-RNFRBKRXSA-N | 271.219 | 1.462 | 0 | 10 | CDAE | null | O=C1OC[C@H]2CN(C(=O)c3ccc(C(F)F)o3)C[C@@H]12 | true | CC(C)C1CCC(C(C)C2CC3CCC(C)C3C2)C1 | O=C1OCC2CN(C(=O)c3ccco3)CC12 | 271.219 | 57.5075 | 1.4622 | 4 | 0 |
C[C@@H]1C[C@H](CO)CN1C(=O)C1CCC2(CC1)CC(N)C2 | 1,966,934,950 | GAMHRZASPRFXRG-WOANRRIASA-N | 280.412 | 1.513 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CO)CN1C(=O)C1CCC2(CC1)CC(N)C2 | true | CCC1CC(C)C(C(C)C2CCC3(CC2)CC(C)C3)C1 | O=C(C1CCC2(CCC2)CC1)N1CCCC1 | 280.412 | 77.9682 | 1.5134 | 3 | 2 |
N[C@@H]1CN([C@@H]2CCC[C@@H]3CC[C@@H]32)[C@]2(CCOC2)C1 | 2,052,288,214 | JFGHJDRSTRIQAY-GZBLMMOJSA-N | 250.386 | 1.757 | 0 | 10 | CDAE | null | N[C@@H]1CN([C@@H]2CCC[C@@H]3CC[C@@H]32)[C@]2(CCOC2)C1 | true | CC1CC(C2CCCC3CCC32)C2(CCCC2)C1 | C1CC2CCC2C(N2CCCC23CCOC3)C1 | 250.386 | 71.3184 | 1.7572 | 3 | 1 |
COCc1cc([C@H](N)[C@](C)(O)C2(C)CC2)ccn1 | 2,219,061,657 | FBFWACAZYIQXJT-JSGCOSHPSA-N | 250.342 | 1.779 | 0 | 10 | CDAE | null | COCc1cc([C@H](N)[C@](C)(O)C2(C)CC2)ccn1 | true | CCCC1CCCC(C(C)C(C)(C)C2(C)CC2)C1 | c1cc(CCC2CC2)ccn1 | 250.342 | 69.8432 | 1.7789 | 4 | 2 |
CCNc1ccnc(N[C@@H]2COC3(CCC3)[C@@H]2O)c1 | 2,141,541,717 | YSJLVYIZDTUIJW-DGCLKSJQSA-N | 263.341 | 1.608 | 0 | 10 | CDAE | null | CCNc1ccnc(N[C@@H]2COC3(CCC3)[C@@H]2O)c1 | true | CCCC1CCCC(CC2CCC3(CCC3)C2C)C1 | c1ccc(NC2COC3(CCC3)C2)nc1 | 263.341 | 74.3522 | 1.6077 | 5 | 3 |
NC(=O)[C@@]1(NCC(F)(F)F)CC[C@@H]2[C@H](C1)C2(F)F | 2,309,101,930 | DLGKOLZWSQRRQL-GKROBHDKSA-N | 272.217 | 1.428 | 0 | 10 | CDAE | null | NC(=O)[C@@]1(NCC(F)(F)F)CC[C@@H]2[C@H](C1)C2(F)F | true | CC(C)C1(CCC(C)(C)C)CCC2C(C1)C2(C)C | C1CCC2CC2C1 | 272.217 | 51.7611 | 1.4276 | 2 | 2 |
CC[C@@H](O)CN(C)C[C@H](O)c1cccc(C(N)=S)c1 | 2,106,644,835 | KOZXENYTGNRTMT-OLZOCXBDSA-N | 282.409 | 1.057 | 0 | 10 | CDAE | null | CC[C@@H](O)CN(C)C[C@H](O)c1cccc(C(N)=S)c1 | true | CCC(C)CC(C)CC(C)C1CCCC(C(C)C)C1 | c1ccccc1 | 282.409 | 81.084 | 1.0569 | 4 | 3 |
O=C(NC[C@@H]1CC[C@H]2C[C@H]21)[C@H]1C[C@H]2CNC[C@H](C2)C1 | 2,271,054,164 | BQKUGMOEUSUIHJ-JLZCTACVSA-N | 262.397 | 1.784 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CC[C@H]2C[C@@H]12)[C@@H]1C[C@@H]2CNC[C@@H](C2)C1 | false | CC(CCC1CCC2CC12)C1CC2CCCC(C2)C1 | O=C(NCC1CCC2CC12)C1CC2CNCC(C2)C1 | 262.397 | 74.5214 | 1.7844 | 2 | 2 |
C[C@H](CNC[C@@H](O)C(F)F)C(=O)OC(C)(C)C | 320,638,573 | HNNVSSUXIJWSNU-HTQZYQBOSA-N | 253.289 | 1.18 | 0 | 10 | CDAE | null | C[C@H](CNC[C@@H](O)C(F)F)C(=O)OC(C)(C)C | true | CC(C)C(C)CCCC(C)C(C)CC(C)(C)C | 253.289 | 59.8895 | 1.1798 | 4 | 2 | |
COCC1(C(=O)NC/C=C/CNCc2ccon2)CCC1 | 1,497,640,261 | PQANZSAOCGPHGC-NSCUHMNNSA-N | 293.367 | 1.253 | 0 | 10 | CDAE | null | COCC1(C(=O)NC/C=C/CNCc2ccon2)CCC1 | true | CCCC1(C(C)CCCCCCCC2CCCC2)CCC1 | O=C(NCC=CCNCc1ccon1)C1CCC1 | 293.367 | 78.5194 | 1.2533 | 5 | 2 |
COC1(C(F)(F)F)CN(C[C@H]2CC[C@@]2(C)CO)C1 | 2,086,908,193 | PGOKYQIFTBZNEB-ZJUUUORDSA-N | 267.291 | 1.658 | 0 | 10 | CDAE | null | COC1(C(F)(F)F)CN(C[C@H]2CC[C@@]2(C)CO)C1 | true | CCC1(C)CCC1CC1CC(CC)(C(C)(C)C)C1 | C1CC(CN2CCC2)C1 | 267.291 | 60.1518 | 1.6581 | 3 | 1 |
CC[C@@](CO)(CCCN1CCN(CC(C)C)CC1)NC | 234,020,533 | PBXMKNYSLMQRHF-INIZCTEOSA-N | 285.476 | 1.401 | 0 | 10 | CDAE | null | CC[C@@](CO)(CCCN1CCN(CC(C)C)CC1)NC | true | CCC(CC)(CC)CCCC1CCC(CC(C)C)CC1 | C1CNCCN1 | 285.476 | 86.1195 | 1.4007 | 4 | 2 |
CC(F)(F)c1cncc(COC[C@@H]2CNCCOC2)c1 | 2,188,143,421 | YVGVTQIEVAAHBQ-GFCCVEGCSA-N | 286.322 | 1.946 | 0 | 10 | CDAE | null | CC(F)(F)c1cncc(COC[C@@H]2CNCCOC2)c1 | true | CC(C)(C)C1CCCC(CCCC2CCCCCC2)C1 | c1cncc(COCC2CNCCOC2)c1 | 286.322 | 70.6397 | 1.9459 | 4 | 1 |
COC(=O)CCc1ccccc1C(=O)N(C)[C@H]1CCOC1 | 900,610,336 | KOOXYFBARVATDO-ZDUSSCGKSA-N | 291.347 | 1.653 | 0 | 10 | CDAE | null | COC(=O)CCc1ccccc1C(=O)N(C)[C@H]1CCOC1 | true | CCC(C)CCC1CCCCC1C(C)C(C)C1CCCC1 | O=C(NC1CCOC1)c1ccccc1 | 291.347 | 78.0965 | 1.6531 | 4 | 0 |
CC1(C)CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CCS1 | 1,362,034,655 | IGNKVONIORWAOS-ZJUUUORDSA-N | 270.398 | 1.242 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CCS1 | true | CC(C)C1CCC(C(C)C2CCCC(C)(C)C2)C1 | O=C(C1CCCC1)N1CCSCC1 | 270.398 | 73.1424 | 1.242 | 3 | 1 |
CNc1cc(C)cc(C(=O)N(C)C[C@@H]2C[C@@H](C)CO2)n1 | 2,166,246,720 | USRMYGIDYUUYDV-NEPJUHHUSA-N | 277.368 | 1.929 | 0 | 10 | CDAE | null | CNc1cc(C)cc(C(=O)N(C)C[C@@H]2C[C@@H](C)CO2)n1 | true | CCC1CC(C)CC(C(C)C(C)CC2CCC(C)C2)C1 | O=C(NCC1CCCO1)c1ccccn1 | 277.368 | 79.0022 | 1.92872 | 4 | 1 |
CCC(F)(F)CCNC(=O)[C@@]12CCCO[C@H]1CNC2 | 2,228,727,196 | VIZUFMXSXGNJQG-CMPLNLGQSA-N | 276.327 | 1.307 | 0 | 10 | CDAE | null | CCC(F)(F)CCNC(=O)[C@@]12CCCO[C@H]1CNC2 | true | CCC(C)(C)CCCC(C)C12CCCCC1CCC2 | C1COC2CNCC2C1 | 276.327 | 67.1414 | 1.3066 | 3 | 2 |
Cc1nccnc1[C@H](C)NC[C@@H]1COCCCO1 | 2,036,458,068 | VDDPBEMCQZOPSK-NWDGAFQWSA-N | 251.33 | 1.241 | 0 | 10 | CDAE | null | Cc1nccnc1[C@H](C)NC[C@@H]1COCCCO1 | true | CC1CCCCC1C(C)CCC1CCCCCC1 | c1cnc(CNCC2COCCCO2)cn1 | 251.33 | 68.3627 | 1.24112 | 5 | 1 |
CC[C@@](C)(NC(=O)COC)C(=O)NC1CCCCCC1 | 1,861,805,673 | VXXGZIMYHBLRAE-OAHLLOKOSA-N | 284.4 | 1.757 | 0 | 10 | CDAE | null | CC[C@@](C)(NC(=O)COC)C(=O)NC1CCCCCC1 | true | CCCC(C)CC(C)(CC)C(C)CC1CCCCCC1 | C1CCCCCC1 | 284.4 | 78.3474 | 1.7567 | 3 | 2 |
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