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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(O)CO[C@]1(c2ccccc2)CCCS(=O)(=O)C1 | 2,275,006,270 | ANZGUONBIHAZLH-CYBMUJFWSA-N | 284.333 | 1.192 | 0 | 10 | CDAE | null | O=C(O)CO[C@]1(c2ccccc2)CCCS(=O)(=O)C1 | true | CC(C)CCC1(C2CCCCC2)CCCC(C)(C)C1 | O=S1(=O)CCCC(c2ccccc2)C1 | 284.333 | 69.5956 | 1.1917 | 4 | 1 |
NC[C@]1(N2C[C@@H]3CCCC[C@H]32)C[C@H]2CCCN(C2)C1 | 717,226,166 | LTOQNKPPBCPXAK-QKPAOTATSA-N | 263.429 | 1.674 | 0 | 10 | CDAE | null | NC[C@]1(N2C[C@@H]3CCCC[C@H]32)C[C@H]2CCCN(C2)C1 | true | CCC1(C2CC3CCCCC32)CC2CCCC(C2)C1 | C1CCC2C(C1)CN2C1CC2CCCN(C2)C1 | 263.429 | 78.0184 | 1.674 | 3 | 1 |
CCN[C@@H]1CCN([C@@H]2CCCn3ncnc32)[C@@H](C)C1 | 1,883,162,063 | YXNHXFYYGJHWHM-YNEHKIRRSA-N | 263.389 | 1.575 | 0 | 10 | CDAE | null | CCN[C@@H]1CCN([C@@H]2CCCn3ncnc32)[C@@H](C)C1 | true | CCCC1CCC(C2CCCC3CCCC32)C(C)C1 | c1nc2n(n1)CCCC2N1CCCCC1 | 263.389 | 74.8637 | 1.5754 | 5 | 1 |
COCCN(C(=O)c1conc1CN)[C@H](C)C1CC1 | 407,283,871 | VNTUPSBBSHSJPS-SECBINFHSA-N | 267.329 | 1.02 | 0 | 10 | CDAE | null | COCCN(C(=O)c1conc1CN)[C@H](C)C1CC1 | true | CCCCC(C(C)C1CC1)C(C)C1CCCC1CC | O=C(NCC1CC1)c1cnoc1 | 267.329 | 69.4929 | 1.0204 | 5 | 1 |
Cc1nc([C@]2(OCC(=O)O)CN[C@@H]3CCCC[C@H]32)ns1 | 2,291,009,974 | PVSBWOAKVXVOTA-BREBYQMCSA-N | 297.38 | 1.305 | 0 | 10 | CDAE | null | Cc1nc([C@]2(OCC(=O)O)CN[C@@H]3CCCC[C@H]32)ns1 | true | CC(C)CCC1(C2CCC(C)C2)CCC2CCCCC21 | c1nc(C2CNC3CCCCC32)ns1 | 297.38 | 73.6605 | 1.30502 | 6 | 2 |
NCc1nc(C(=O)NC[C@@H]2C[C@H]3CCCC[C@@H]3O2)cs1 | 379,062,001 | PWTSFILXLFCCAK-SCVCMEIPSA-N | 295.408 | 1.679 | 0 | 10 | CDAE | null | NCc1nc(C(=O)NC[C@@H]2C[C@H]3CCCC[C@@H]3O2)cs1 | true | CCC1CCC(C(C)CCC2CC3CCCCC3C2)C1 | O=C(NCC1CC2CCCCC2O1)c1cscn1 | 295.408 | 77.5746 | 1.6793 | 5 | 2 |
CO[C@@H](C)CCS[C@@]1(C(=O)O)C[C@H]2CO[C@H]1C2 | 2,307,048,657 | QUKQLXCMDNFAKU-GMOBBJLQSA-N | 260.355 | 1.777 | 0 | 10 | CDAE | null | CO[C@@H](C)CCS[C@@]1(C(=O)O)C[C@H]2CO[C@H]1C2 | true | CCC(C)CCCC1(C(C)C)CC2CCC1C2 | C1CC2CC1CO2 | 260.355 | 66.3768 | 1.7768 | 4 | 1 |
CC[C@H](N)CCC(=O)N1C[C@@H](C)[C@](C)(C(=O)O)C1 | 699,999,465 | VKQHXWYSRDJOHO-GBIKHYSHSA-N | 256.346 | 1.073 | 0 | 10 | CDAE | null | CC[C@H](N)CCC(=O)N1C[C@@H](C)[C@](C)(C(=O)O)C1 | true | CCC(C)CCC(C)C1CC(C)C(C)(C(C)C)C1 | C1CCNC1 | 256.346 | 68.9872 | 1.0731 | 3 | 2 |
CC(C)(C)c1nsc(N2CCN3CCOC[C@@H]3C2)n1 | 489,890,378 | RRDXCWWRGWBGQQ-JTQLQIEISA-N | 282.413 | 1.356 | 0 | 10 | CDAE | null | CC(C)(C)c1nsc(N2CCN3CCOC[C@@H]3C2)n1 | true | CC(C)(C)C1CCC(C2CCC3CCCCC3C2)C1 | c1nsc(N2CCN3CCOCC3C2)n1 | 282.413 | 77.002 | 1.3564 | 6 | 0 |
CC[C@@H]1COCCN1C(=O)c1ccc(F)c(O)c1 | 1,565,769,469 | DWECQTXWDUPAMU-SNVBAGLBSA-N | 253.273 | 1.782 | 0 | 10 | CDAE | null | CC[C@@H]1COCCN1C(=O)c1ccc(F)c(O)c1 | true | CCC1CCCCC1C(C)C1CCC(C)C(C)C1 | O=C(c1ccccc1)N1CCOCC1 | 253.273 | 63.9993 | 1.7823 | 3 | 1 |
CCCNC(=O)[C@@H](C)N1CCC(CC(N)=S)CC1 | 397,225,434 | NCIDSSPYNOEWMK-SNVBAGLBSA-N | 271.43 | 1.289 | 0 | 10 | CDAE | null | CCCNC(=O)[C@@H](C)N1CCC(CC(N)=S)CC1 | true | CCCCC(C)C(C)C1CCC(CC(C)C)CC1 | C1CCNCC1 | 271.43 | 78.4621 | 1.2893 | 3 | 2 |
CC(C)n1cc(S(=O)(=O)N[C@@H]2C=CCC2)cc1C(=O)O | 698,196,213 | LEZCWGMBVLLKDX-SNVBAGLBSA-N | 298.364 | 1.764 | 0 | 10 | CDAE | null | CC(C)n1cc(S(=O)(=O)N[C@@H]2C=CCC2)cc1C(=O)O | true | CC(C)C1CC(C(C)(C)CC2CCCC2)CC1C(C)C | O=S(=O)(NC1C=CCC1)c1cc[nH]c1 | 298.364 | 74.2598 | 1.7641 | 4 | 2 |
C[C@@H]1C[C@](C(=O)O)(N(C)C[C@@H]2CCC[C@@H]3C[C@H]32)CN1 | 2,346,072,624 | XCIASSCMTGYTPS-VVSAWPALSA-N | 266.385 | 1.56 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](C(=O)O)(N(C)C[C@@H]2CCC[C@@H]3C[C@H]32)CN1 | true | CC1CCC(C(C)C)(C(C)CC2CCCC3CC32)C1 | C1CC(CNC2CCNC2)C2CC2C1 | 266.385 | 74.0165 | 1.5596 | 3 | 2 |
C[C@H](CCCNC(=O)C1(C)CC1)NC(=O)CCCF | 1,718,429,463 | ADBOXSUGSSISBL-LLVKDONJSA-N | 272.364 | 1.937 | 0 | 10 | CDAE | null | C[C@H](CCCNC(=O)C1(C)CC1)NC(=O)CCCF | true | CCCCC(C)CC(C)CCCCC(C)C1(C)CC1 | C1CC1 | 272.364 | 72.3984 | 1.9373 | 2 | 2 |
O=C(O)CO[C@]1(CCCF)CCCOC12CCOCC2 | 2,292,207,652 | ZJSXBUMAZIUOPX-CYBMUJFWSA-N | 290.331 | 1.936 | 0 | 10 | CDAE | null | O=C(O)CO[C@]1(CCCF)CCCOC12CCOCC2 | true | CCCCC1(CCC(C)C)CCCCC12CCCCC2 | C1CCC2(CCOCC2)OC1 | 290.331 | 69.4978 | 1.9357 | 4 | 1 |
CC(C)c1ccnc(N2CC[C@@H](OCCCO)C2)n1 | 2,229,207,845 | XBZMLSZNTPZNSW-GFCCVEGCSA-N | 265.357 | 1.578 | 0 | 10 | CDAE | null | CC(C)c1ccnc(N2CC[C@@H](OCCCO)C2)n1 | true | CCCCCC1CCC(C2CCCC(C(C)C)C2)C1 | c1cnc(N2CCCC2)nc1 | 265.357 | 74.3938 | 1.5777 | 5 | 1 |
Fc1ccc(Nc2ccc(N3CCNCC3)cc2)nn1 | 2,182,825,606 | ITYOUQSXKIFVJC-UHFFFAOYSA-N | 273.315 | 1.769 | 0 | 10 | CDAE | null | Fc1ccc(Nc2ccc(N3CCNCC3)cc2)nn1 | true | CC1CCC(CC2CCC(C3CCCCC3)CC2)CC1 | c1cnnc(Nc2ccc(N3CCNCC3)cc2)c1 | 273.315 | 76.7974 | 1.7689 | 5 | 2 |
N[C@H]1CCOCC[C@@H]1C(=O)NCCSC(F)(F)F | 2,056,970,816 | WBDSLCZOZUVOGJ-YUMQZZPRSA-N | 286.319 | 1.11 | 0 | 10 | CDAE | null | N[C@H]1CCOCC[C@@H]1C(=O)NCCSC(F)(F)F | true | CC1CCCCCC1C(C)CCCCC(C)(C)C | C1CCCOCC1 | 286.319 | 63.0411 | 1.1095 | 4 | 2 |
O=C(O)CC1(Sc2ncnc3[nH]cnc23)CC1 | 1,942,760,731 | YSBIGBAXTXYLED-UHFFFAOYSA-N | 250.283 | 1.452 | 0 | 10 | CDAE | null | O=C(O)CC1(Sc2ncnc3[nH]cnc23)CC1 | true | CC(C)CC1(CC2CCCC3CCCC32)CC1 | c1nc(SC2CC2)c2nc[nH]c2n1 | 250.283 | 61.7585 | 1.4523 | 5 | 2 |
CN1CC[C@@](CN)(N(C)[C@@H]2CCCc3ncsc32)C1 | 2,229,769,175 | ZFDCAFSTLVWTIP-OCCSQVGLSA-N | 280.441 | 1.485 | 0 | 10 | CDAE | null | CN1CC[C@@](CN)(N(C)[C@@H]2CCCc3ncsc32)C1 | true | CCC1(C(C)C2CCCC3CCCC32)CCC(C)C1 | c1nc2c(s1)C(NC1CCNC1)CCC2 | 280.441 | 79.4554 | 1.4853 | 5 | 1 |
CCN[C@@H](c1nccn1C)[C@@H](O)c1c(Cl)ncn1C | 2,111,907,861 | MQYCVXYLRBPPCR-PSASIEDQSA-N | 283.763 | 1.191 | 0 | 10 | CDAE | null | CCN[C@@H](c1nccn1C)[C@@H](O)c1c(Cl)ncn1C | true | CCCC(C(C)C1C(C)CCC1C)C1CCCC1C | c1c[nH]c(CCc2cnc[nH]2)n1 | 283.763 | 72.8035 | 1.1912 | 6 | 2 |
N[C@H](C[C@H]1CCC(F)(F)C1)[C@H](O)c1ncccn1 | 2,066,879,951 | XOWSECWAZXZAAB-BBBLOLIVSA-N | 257.284 | 1.663 | 0 | 10 | CDAE | null | N[C@H](C[C@H]1CCC(F)(F)C1)[C@H](O)c1ncccn1 | true | CC(CC1CCC(C)(C)C1)C(C)C1CCCCC1 | c1cnc(CCCC2CCCC2)nc1 | 257.284 | 61.8722 | 1.6628 | 4 | 2 |
C[C@@]1(C(=O)N[C@H]2CCc3[nH]c(=N)sc3C2)CCCO1 | 560,489,790 | OJCWUVVVPMYBEX-SDBXPKJASA-N | 281.381 | 1.098 | 0 | 10 | CDAE | null | C[C@@]1(C(=O)N[C@H]2CCc3[nH]c(=N)sc3C2)CCCO1 | true | CC1CC2CCC(CC(C)C3(C)CCCC3)CC2C1 | N=c1[nH]c2c(s1)CC(NC(=O)C1CCCO1)CC2 | 281.381 | 72.0711 | 1.09827 | 4 | 3 |
Cc1nc(NN)[nH]c(=NCCCP(C)(C)=O)c1C | 2,057,066,454 | XFTLDSIWFCMQAI-UHFFFAOYSA-N | 271.305 | 1.226 | 0 | 10 | CDAE | null | Cc1nc(NN)[nH]c(=NCCCP(C)(C)=O)c1C | true | CCC1CC(C)C(C)C(CCCCC(C)(C)C)C1 | N=c1ccnc[nH]1 | 271.305 | 75.2403 | 1.22564 | 5 | 3 |
CN(C1(CN)C[C@@H]2CC[C@H](C1)S2)[C@]1(C)CCOC1 | 2,055,442,075 | JFAMRIWDPNQJGC-RBKKPWLPSA-N | 270.442 | 1.853 | 0 | 10 | CDAE | null | CN(C1(CN)C[C@H]2CC[C@@H](C1)S2)[C@]1(C)CCOC1 | false | CCC1(C(C)C2(C)CCCC2)CC2CCC(C2)C1 | C1CC(NC2CC3CCC(C2)S3)CO1 | 270.442 | 77.0244 | 1.8527 | 4 | 1 |
O=C(CN1CC[C@H](C(F)(F)CO)C1)c1cccs1 | 2,077,092,334 | NJYINAKJVMZUCM-VIFPVBQESA-N | 275.32 | 1.88 | 0 | 10 | CDAE | null | O=C(CN1CC[C@H](C(F)(F)CO)C1)c1cccs1 | true | CCC(C)(C)C1CCC(CC(C)C2CCCC2)C1 | O=C(CN1CCCC1)c1cccs1 | 275.32 | 65.2293 | 1.8803 | 4 | 1 |
C[C@H](OCc1ccccc1)C(=O)N1CC[C@H](CCO)C1 | 126,962,456 | DUQGYPRARYGNCY-UONOGXRCSA-N | 277.364 | 1.823 | 0 | 10 | CDAE | null | C[C@H](OCc1ccccc1)C(=O)N1CC[C@H](CCO)C1 | true | CCCC1CCC(C(C)C(C)CCC2CCCCC2)C1 | O=C(COCc1ccccc1)N1CCCC1 | 277.364 | 77.0828 | 1.8226 | 3 | 1 |
CNCc1cncc(N2C[C@H](C)N(C(C)C)[C@H](C)C2)n1 | 2,186,936,200 | SVHUKIPOTHITEB-BETUJISGSA-N | 277.416 | 1.503 | 0 | 10 | CDAE | null | CNCc1cncc(N2C[C@@H](C)N(C(C)C)[C@@H](C)C2)n1 | false | CCCC1CCCC(C2CC(C)C(C(C)C)C(C)C2)C1 | c1cnc(N2CCNCC2)cn1 | 277.416 | 82.9077 | 1.5034 | 5 | 1 |
COCc1nc([C@H](OC)[C@H]2CCCO2)oc1CN | 2,057,348,507 | CZRQMWVOCQZNDW-MWLCHTKSSA-N | 256.302 | 1.146 | 0 | 10 | CDAE | null | COCc1nc([C@H](OC)[C@H]2CCCO2)oc1CN | true | CCCC1CC(C(CC)C2CCCC2)CC1CC | c1coc(CC2CCCO2)n1 | 256.302 | 63.8314 | 1.1462 | 6 | 1 |
C[C@@H](O)C12CCC(CC1)N2C[C@@H](O)P(C)(C)=O | 2,215,755,232 | WYLNVEJKBGLEBM-ZYGVAYEYSA-N | 261.302 | 1.305 | 0 | 10 | CDAE | null | C[C@@H](O)C12CCC(CC1)N2C[C@@H](O)P(C)(C)=O | true | CC(CC1C2CCC1(C(C)C)CC2)C(C)(C)C | C1CC2CCC1N2 | 261.302 | 68.8351 | 1.3053 | 4 | 2 |
CN=c1ccnc(Nc2ccc3c(c2)ncn3C)[nH]1 | 2,127,727,935 | WPGQAQRGNDASCA-UHFFFAOYSA-N | 254.297 | 1.571 | 0 | 10 | CDAE | null | CN=c1ccnc(Nc2ccc3c(c2)ncn3C)[nH]1 | true | CCC1CCCC(CC2CCC3C(C)CCC3C2)C1 | N=c1ccnc(Nc2ccc3[nH]cnc3c2)[nH]1 | 254.297 | 74.0714 | 1.5705 | 5 | 2 |
C[C@H]1C[C@](CCO)([C@H](N)C2CC2)C[C@@H](C)S1(=O)=O | 2,327,578,738 | UDYSWEFGYFJQQT-LYIQGSDWSA-N | 275.414 | 1.078 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](CCO)([C@H](N)C2CC2)C[C@H](C)S1(=O)=O | false | CCCC1(C(C)C2CC2)CC(C)C(C)(C)C(C)C1 | O=S1(=O)CCC(CC2CC2)CC1 | 275.414 | 71.913 | 1.0781 | 4 | 2 |
C[C@@H]1CC[C@H](CCNC(=O)C[C@@H]2CNCC23CC3)O1 | 2,273,852,210 | MEXFBLWPVJSKCE-JHJVBQTASA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CCNC(=O)C[C@@H]2CNCC23CC3)O1 | true | CC1CCC(CCCC(C)CC2CCCC23CC3)C1 | O=C(CC1CNCC12CC2)NCCC1CCCO1 | 266.385 | 73.8394 | 1.4499 | 3 | 2 |
CC(F)(F)c1cccnc1N1CCO[C@@H](C(=N)NO)C1 | 2,168,643,460 | BTHRVMBHJDETCG-SECBINFHSA-N | 286.282 | 1.355 | 0 | 10 | CDAE | null | CC(F)(F)c1cccnc1N1CCO[C@@H](C(=N)NO)C1 | true | CCC(C)C1CCCC(C2CCCCC2C(C)(C)C)C1 | c1ccc(N2CCOCC2)nc1 | 286.282 | 68.4069 | 1.35457 | 5 | 3 |
C[C@H]1CCCN(C(=O)C2(C3CC3)CC2)[C@H]1C(=O)O | 2,028,099,462 | LSIOLUJUJOPDNY-GXSJLCMTSA-N | 251.326 | 1.888 | 0 | 10 | CDAE | null | C[C@H]1CCCN(C(=O)C2(C3CC3)CC2)[C@H]1C(=O)O | true | CC(C)C1C(C)CCCC1C(C)C1(C2CC2)CC1 | O=C(N1CCCCC1)C1(C2CC2)CC1 | 251.326 | 65.9258 | 1.8883 | 2 | 1 |
CNC(=O)[C@@H](Cc1ccccc1)OC(=O)CCC(F)F | 796,025,129 | QTPKSNDGYPOUQZ-LLVKDONJSA-N | 285.29 | 1.932 | 0 | 10 | CDAE | null | CNC(=O)[C@@H](Cc1ccccc1)OC(=O)CCC(F)F | true | CCC(C)C(CC(C)CCC(C)C)CC1CCCCC1 | c1ccccc1 | 285.29 | 69.3307 | 1.9322 | 3 | 1 |
CC1(C)OCCN(C(=O)[C@@H]2CC[C@H]2C(F)(F)F)[C@H]1CN | 2,282,886,439 | PDQYKLKWLONCPX-BBBLOLIVSA-N | 294.317 | 1.54 | 0 | 10 | CDAE | null | CC1(C)OCCN(C(=O)[C@@H]2CC[C@H]2C(F)(F)F)[C@H]1CN | true | CCC1C(C(C)C2CCC2C(C)(C)C)CCCC1(C)C | O=C(C1CCC1)N1CCOCC1 | 294.317 | 66.8554 | 1.5396 | 3 | 1 |
CC(C)CN(Cc1cn(C)nc1Cl)C1COC1 | 2,019,368,864 | WGUZUCAMRBISJZ-UHFFFAOYSA-N | 257.765 | 1.93 | 0 | 10 | CDAE | null | CC(C)CN(Cc1cn(C)nc1Cl)C1COC1 | true | CC(C)CC(CC1CC(C)CC1C)C1CCC1 | c1n[nH]cc1CNC1COC1 | 257.765 | 68.073 | 1.9303 | 4 | 0 |
O=S(=O)(CCNC1CC1)NC1[C@H]2CCC[C@H]1CC2 | 2,042,025,567 | WIAPOOVBNARIOR-QWRGUYRKSA-N | 272.414 | 1.237 | 0 | 10 | CDAE | null | O=S(=O)(CCNC1CC1)NC1[C@H]2CCC[C@H]1CC2 | true | CC(C)(CCCC1CC1)CC1C2CCCC1CC2 | O=S(=O)(CCNC1CC1)NC1C2CCCC1CC2 | 272.414 | 71.8002 | 1.2365 | 3 | 2 |
O=C(O)[C@H]1CCO[C@@H]1CNCCOCC1CCCC1 | 1,878,837,021 | ODFBYXFCKIRXLT-QWHCGFSZSA-N | 271.357 | 1.273 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCO[C@@H]1CNCCOCC1CCCC1 | true | CC(C)C1CCCC1CCCCCCC1CCCC1 | C1CCC(COCCNCC2CCCO2)C1 | 271.357 | 71.1295 | 1.2725 | 4 | 2 |
CN(CC1[C@H]2COC[C@H]12)c1cncc(F)c1C(=O)O | 2,118,052,745 | PVJPFBVTRBVIST-RKDXNWHRSA-N | 266.272 | 1.248 | 0 | 10 | CDAE | null | CN(CC1[C@H]2COC[C@H]12)c1cncc(F)c1C(=O)O | true | CC(C)C1C(C)CCCC1C(C)CC1C2CCCC21 | c1cncc(NCC2C3COCC23)c1 | 266.272 | 65.7133 | 1.2475 | 4 | 1 |
CCCN[C@@](C)(C[C@H](C)N(C)CCCN(C)C)C(=O)O | 68,647,302 | SZDSQCZVEHFJQO-ZFWWWQNUSA-N | 287.448 | 1.491 | 0 | 10 | CDAE | null | CCCN[C@@](C)(C[C@H](C)N(C)CCCN(C)C)C(=O)O | true | CCCCC(C)(CC(C)C(C)CCCC(C)C)C(C)C | 287.448 | 84.2145 | 1.4914 | 4 | 2 | |
CC1(C)OCCC[C@@H]1c1noc(COCC(=O)O)n1 | 2,130,487,674 | JQWZKPFNAWWSBG-MRVPVSSYSA-N | 270.285 | 1.343 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@@H]1c1noc(COCC(=O)O)n1 | true | CC(C)CCCC1CCC(C2CCCCC2(C)C)C1 | c1nc(C2CCCOC2)no1 | 270.285 | 63.5958 | 1.3434 | 6 | 1 |
NCCO[C@H](c1ncc2n1CCC2)[C@H]1C[C@H]2C[C@@H]1C2 | 2,342,053,048 | GOULNRUHUODLQC-XCCSTKFXSA-N | 261.369 | 1.892 | 0 | 10 | CDAE | null | NCCO[C@H](c1ncc2n1CCC2)[C@H]1C[C@H]2C[C@@H]1C2 | true | CCCCC(C1CC2CC1C2)C1CCC2CCCC21 | c1nc(CC2CC3CC2C3)n2c1CCC2 | 261.369 | 72.6164 | 1.8918 | 4 | 1 |
CCn1nncc1CN1[C@H]2CC[C@@H]1C[C@@]1(C(=O)O)C[C@@H]21 | 2,354,547,290 | NFAQBCXMKGOODC-GASQSECBSA-N | 276.34 | 1.126 | 0 | 10 | CDAE | null | CCn1nncc1CN1[C@@H]2CC[C@H]1[C@@H]1C[C@]1(C(=O)O)C2 | false | CCC1CCCC1CC1C2CCC1C1CC1(C(C)C)C2 | c1nn[nH]c1CN1C2CCC1C1CC1C2 | 276.34 | 70.8418 | 1.1256 | 5 | 1 |
CC[C@](C)(OC)[C@H](O)C(=O)[C@H]1CCC[C@@H](OC)C1 | 2,030,572,582 | HYMNJKKESQNRIB-UNJBNNCHSA-N | 258.358 | 1.937 | 0 | 10 | CDAE | null | CC[C@](C)(OC)[C@H](O)C(=O)[C@H]1CCC[C@@H](OC)C1 | true | CCC1CCCC(C(C)C(C)C(C)(CC)CC)C1 | C1CCCCC1 | 258.358 | 69.4738 | 1.9367 | 4 | 1 |
COC(=O)[C@@H]1Cc2nnc(-c3cc(C)c(C)s3)n2C1 | 2,111,451,923 | IXPGCSGOWYVZOO-SECBINFHSA-N | 277.349 | 1.969 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1Cc2nnc(-c3cc(C)c(C)s3)n2C1 | true | CCC(C)C1CC2CCC(C3CC(C)C(C)C3)C2C1 | c1csc(-c2nnc3n2CCC3)c1 | 277.349 | 72.019 | 1.96874 | 6 | 0 |
CC[C@H]1CN(Cc2cnn(CC)n2)[C@H](C2CC2)CN1 | 2,115,798,229 | VMTZOSJUXCNIEL-JSGCOSHPSA-N | 263.389 | 1.26 | 0 | 10 | CDAE | null | CC[C@H]1CN(Cc2cnn(CC)n2)[C@H](C2CC2)CN1 | true | CCC1CCC(CC2CC(CC)CCC2C2CC2)C1 | c1n[nH]nc1CN1CCNCC1C1CC1 | 263.389 | 74.6997 | 1.2604 | 5 | 1 |
CCOC(C)(C)C(=O)N1CC[C@@H]2CC[C@@H](N)C[C@H]2C1 | 2,139,246,948 | GSVFLUJYYOAMEH-RWMBFGLXSA-N | 268.401 | 1.777 | 0 | 10 | CDAE | null | CCOC(C)(C)C(=O)N1CC[C@@H]2CC[C@@H](N)C[C@H]2C1 | true | CCCC(C)(C)C(C)C1CCC2CCC(C)CC2C1 | C1CCC2CNCCC2C1 | 268.401 | 75.7084 | 1.7774 | 3 | 1 |
CCOC(=O)C1(CCO[C@@H]2CC2(F)F)CC(=O)C1 | 706,663,906 | ZGJQXPOWLRAPNZ-SECBINFHSA-N | 262.252 | 1.713 | 0 | 10 | CDAE | null | CCOC(=O)C1(CCO[C@@H]2CC2(F)F)CC(=O)C1 | true | CCCC(C)C1(CCCC2CC2(C)C)CC(C)C1 | O=C1CC(CCOC2CC2)C1 | 262.252 | 57.228 | 1.7131 | 4 | 0 |
CN1CCOC[C@H]1[C@H](O)c1cc(OC(C)(C)C)ncn1 | 2,158,102,693 | DZLSKUPQYLCYIW-WCQYABFASA-N | 281.356 | 1.018 | 0 | 10 | CDAE | null | CN1CCOC[C@H]1[C@H](O)c1cc(OC(C)(C)C)ncn1 | true | CC1CCCCC1C(C)C1CCCC(CC(C)(C)C)C1 | c1cc(CC2COCCN2)ncn1 | 281.356 | 74.6098 | 1.0179 | 6 | 1 |
CC[C@@H]1CCC[C@@](C(=O)O)(N2CC3(COC3)C2)C1 | 2,323,550,167 | CEAOUWJGAJUIMK-BXUZGUMPSA-N | 253.342 | 1.742 | 0 | 10 | CDAE | null | CC[C@@H]1CCC[C@@](C(=O)O)(N2CC3(COC3)C2)C1 | true | CCC1CCCC(C(C)C)(C2CC3(CCC3)C2)C1 | C1CCC(N2CC3(COC3)C2)CC1 | 253.342 | 67.4408 | 1.7422 | 3 | 1 |
CC(C)Oc1cnc([C@@]2(CN)CCOCC2(C)C)nc1 | 2,189,774,205 | ZZOGSGDYTVFRDT-HNNXBMFYSA-N | 279.384 | 1.907 | 0 | 10 | CDAE | null | CC(C)Oc1cnc([C@@]2(CN)CCOCC2(C)C)nc1 | true | CCC1(C2CCC(CC(C)C)CC2)CCCCC1(C)C | c1cnc(C2CCOCC2)nc1 | 279.384 | 77.7454 | 1.9068 | 5 | 1 |
CO[C@@H]1CNCC[C@@H]1C(=O)NCC[C@H]1C[C@H]1C1CC1 | 2,096,351,072 | LJQVGZQJIMTXJB-XDQVBPFNSA-N | 266.385 | 1.163 | 0 | 10 | CDAE | null | CO[C@@H]1CNCC[C@@H]1C(=O)NCC[C@H]1C[C@H]1C1CC1 | true | CCC1CCCCC1C(C)CCCC1CC1C1CC1 | O=C(NCCC1CC1C1CC1)C1CCNCC1 | 266.385 | 73.7214 | 1.1633 | 3 | 2 |
Cc1nnc(CNc2nccc3c2ncn3C)s1 | 391,957,099 | GSQQMCWSIXKACR-UHFFFAOYSA-N | 260.326 | 1.74 | 0 | 10 | CDAE | null | Cc1nnc(CNc2nccc3c2ncn3C)s1 | true | CC1CCC(CCC2CCCC3C(C)CCC23)C1 | c1cc2[nH]cnc2c(NCc2nncs2)n1 | 260.326 | 70.4817 | 1.74032 | 7 | 1 |
CCOCC(=O)NCC1(C)CCN(C[C@H]2CCOC2)CC1 | 1,446,611,970 | OZVDEBMUQZBCJK-CQSZACIVSA-N | 298.427 | 1.278 | 0 | 10 | CDAE | null | CCOCC(=O)NCC1(C)CCN(C[C@H]2CCOC2)CC1 | true | CCCCC(C)CCC1(C)CCC(CC2CCCC2)CC1 | C1CCN(CC2CCOC2)CC1 | 298.427 | 82.2097 | 1.2777 | 4 | 1 |
Cc1cnn(C)c1[C@@H]1N(C(=O)OC(C)(C)C)C[C@@H]2C[C@@]21N | 1,955,757,814 | WUUIKQWRUFJEQI-ITDIGPHOSA-N | 292.383 | 1.738 | 0 | 10 | CDAE | null | Cc1cnn(C)c1[C@@H]1N(C(=O)OC(C)(C)C)C[C@@H]2C[C@@]21N | true | CC(CC(C)(C)C)C1CC2CC2(C)C1C1C(C)CCC1C | c1cc(C2NCC3CC32)[nH]n1 | 292.383 | 78.6514 | 1.73772 | 5 | 1 |
CCC(C)(C)NC(=O)[C@H](C)N1C[C@@H](NC)C[C@@H]1C(C)C | 2,145,102,479 | AGWZBPDYZQZXNG-MELADBBJSA-N | 283.46 | 1.998 | 0 | 10 | CDAE | null | CCC(C)(C)NC(=O)[C@H](C)N1C[C@@H](NC)C[C@@H]1C(C)C | true | CCC1CC(C(C)C)C(C(C)C(C)CC(C)(C)CC)C1 | C1CCNC1 | 283.46 | 84.7714 | 1.998 | 3 | 2 |
O[C@@]1(c2nc(C3CC3)ns2)C[C@H]2CCCN(C2)C1 | 2,045,024,902 | KJVLSKCARWBBQK-RNCFNFMXSA-N | 265.382 | 1.719 | 0 | 10 | CDAE | null | O[C@@]1(c2nc(C3CC3)ns2)C[C@H]2CCCN(C2)C1 | true | CC1(C2CCC(C3CC3)C2)CC2CCCC(C2)C1 | C1CC2CC(c3nc(C4CC4)ns3)CN(C1)C2 | 265.382 | 69.5618 | 1.7188 | 5 | 1 |
Cc1nn(C)c2sc(C(=O)N(C)CCN(C)C)c(N)c12 | 88,643,702 | RTLZLLGGNZHXCJ-UHFFFAOYSA-N | 295.412 | 1.159 | 0 | 10 | CDAE | null | Cc1nn(C)c2sc(C(=O)N(C)CCN(C)C)c(N)c12 | true | CC(C)CCC(C)C(C)C1CC2C(C)CC(C)C2C1C | c1cc2cn[nH]c2s1 | 295.412 | 83.2549 | 1.15902 | 6 | 1 |
COCCNC(=O)[C@H](C)NC[C@@H]1CCC(F)(F)C1 | 302,319,718 | CCTYAYYWERLFEJ-VHSXEESVSA-N | 264.316 | 1.163 | 0 | 10 | CDAE | null | COCCNC(=O)[C@H](C)NC[C@@H]1CCC(F)(F)C1 | true | CCCCCC(C)C(C)CCC1CCC(C)(C)C1 | C1CCCC1 | 264.316 | 64.6384 | 1.1625 | 3 | 2 |
Cc1nccc([C@@H](N)c2cn(C(F)(F)F)cn2)n1 | 2,317,718,059 | VZBBZKCQPBXTPD-SECBINFHSA-N | 257.219 | 1.506 | 0 | 10 | CDAE | null | Cc1nccc([C@@H](N)c2cn(C(F)(F)F)cn2)n1 | true | CC1CCCC(C(C)C2CCC(C(C)(C)C)C2)C1 | c1cc(Cc2c[nH]cn2)ncn1 | 257.219 | 56.3244 | 1.50592 | 5 | 1 |
CCC[C@H]1CCCN1c1ncnc(NN)c1[N+](=O)[O-] | 396,977,866 | QGOKMBKOHNGBHC-QMMMGPOBSA-N | 266.305 | 1.439 | 0 | 10 | CDAE | null | CCC[C@H]1CCCN1c1ncnc(NN)c1[N+](=O)[O-] | true | CCCC1CCCC1C1CCCC(CC)C1C(C)C | c1cc(N2CCCC2)ncn1 | 266.305 | 71.7725 | 1.4393 | 7 | 2 |
C[C@](O)(C(=O)Nc1cccc2c1OCC[C@H]2O)C1CCC1 | 813,521,223 | WRRIXHXZVKMTFN-CZUORRHYSA-N | 291.347 | 1.992 | 0 | 10 | CDAE | null | C[C@](O)(C(=O)Nc1cccc2c1OCC[C@H]2O)C1CCC1 | true | CC1CCCC2C(CC(C)C(C)(C)C3CCC3)CCCC12 | O=C(CC1CCC1)Nc1cccc2c1OCCC2 | 291.347 | 78.1083 | 1.9921 | 4 | 3 |
CC[C@H](COC)C(=O)N(CCC(=O)O)CC1CC1 | 2,073,160,598 | PTFKVCWQCBOHPY-LLVKDONJSA-N | 257.33 | 1.372 | 0 | 10 | CDAE | null | CC[C@H](COC)C(=O)N(CCC(=O)O)CC1CC1 | true | CCCC(CC)C(C)C(CCC(C)C)CC1CC1 | C1CC1 | 257.33 | 67.2138 | 1.3723 | 3 | 1 |
CC1(C)NCC[C@H]1NC[C@H]1C[C@@H]2COC[C@H](C1)C2 | 2,085,820,691 | FNHDYKWSHAUMAD-YIYPIFLZSA-N | 252.402 | 1.779 | 0 | 10 | CDAE | null | CC1(C)NCC[C@H]1NC[C@@H]1C[C@H]2COC[C@@H](C1)C2 | false | CC1(C)CCCC1CCC1CC2CCCC(C2)C1 | C1CC(NCC2CC3COCC(C2)C3)CN1 | 252.402 | 73.6294 | 1.7792 | 3 | 2 |
CS(=O)(=O)CC1(CCNC[C@H]2C3C[C@@H]4C2[C@@H]4C3)CC1 | 2,134,524,371 | DYUZAOOCSVCZGM-NSTUHTFISA-N | 283.437 | 1.693 | 0 | 10 | CDAE | null | CS(=O)(=O)CC1(CCNC[C@H]2C3C[C@@H]4C2[C@@H]4C3)CC1 | true | CC(C)(C)CC1(CCCCC2C3CC4C(C3)C24)CC1 | C(CC1CC1)NCC1C2CC3C(C2)C13 | 283.437 | 75.5485 | 1.6929 | 3 | 1 |
CC1(CO)CN(C(=O)c2cc(F)c(F)c(F)c2F)C1 | 2,101,059,216 | KZUBTJAISFTQSA-UHFFFAOYSA-N | 277.217 | 1.697 | 0 | 10 | CDAE | null | CC1(CO)CN(C(=O)c2cc(F)c(F)c(F)c2F)C1 | true | CCC1(C)CC(C(C)C2CC(C)C(C)C(C)C2C)C1 | O=C(c1ccccc1)N1CCC1 | 277.217 | 57.3703 | 1.6974 | 2 | 1 |
Cc1cn2ccnc([C@H](NN)[C@@H]3[C@@H](C)C3(F)F)c2n1 | 2,224,433,078 | WRAUBJGAHPCAIG-HRDYMLBCSA-N | 267.283 | 1.443 | 0 | 10 | CDAE | null | Cc1cn2ccnc([C@H](NN)[C@@H]3[C@@H](C)C3(F)F)c2n1 | true | CCC(C1CCCC2CC(C)CC21)C1C(C)C1(C)C | c1cn2ccnc2c(CC2CC2)n1 | 267.283 | 65.3891 | 1.44332 | 5 | 2 |
c1cc(N[C@@H]2CO[C@H]3CNC[C@@H]23)c2cccnc2c1 | 2,121,650,624 | RMGWXSMDBQWTDQ-GLQYFDAESA-N | 255.321 | 1.634 | 0 | 10 | CDAE | null | c1cc(N[C@@H]2CO[C@H]3CNC[C@H]32)c2cccnc2c1 | false | C1CCC2C(C1)CCCC2CC1CCC2CCCC21 | c1cc(NC2COC3CNCC23)c2cccnc2c1 | 255.321 | 75.2534 | 1.6335 | 4 | 2 |
COCc1ccc([C@H](OCCN)[C@H](C)OC)nc1 | 2,262,871,389 | ZNYWVRJCXHZCHG-GXFFZTMASA-N | 254.33 | 1.279 | 0 | 10 | CDAE | null | COCc1ccc([C@H](OCCN)[C@H](C)OC)nc1 | true | CCCCC(C(C)CC)C1CCC(CCC)CC1 | c1ccncc1 | 254.33 | 69.1684 | 1.2793 | 5 | 1 |
Cc1nc([C@H](O)[C@@H]2OC[C@@H]3CCC[C@H]32)n2c1CCC2 | 2,224,908,873 | VXAUCQVOTYSVHO-OIMNJJJWSA-N | 262.353 | 1.986 | 0 | 10 | CDAE | null | Cc1nc([C@H](O)[C@@H]2OC[C@@H]3CCC[C@H]32)n2c1CCC2 | true | CC1CC(C(C)C2CCC3CCCC32)C2CCCC12 | c1nc(CC2OCC3CCCC32)n2c1CCC2 | 262.353 | 70.8158 | 1.98622 | 4 | 1 |
C[C@@H](C(=O)O)[C@@H](C)N1C[C@@H]2CCC[C@@](CO)(C2)C1 | 2,311,428,115 | XDOOUXHPQVFLBN-HKUMRIAESA-N | 255.358 | 1.58 | 0 | 10 | CDAE | null | C[C@H]([C@@H](C)C(=O)O)N1C[C@@H]2CCC[C@@](CO)(C2)C1 | false | CCC12CCCC(CC(C(C)C(C)C(C)C)C1)C2 | C1CC2CNCC(C1)C2 | 255.358 | 69.3116 | 1.5801 | 3 | 2 |
CO[C@H]1[C@@H](N2C[C@H]3CCC[C@H]2C3)[C@@H](O)C[C@H]1OC | 2,047,377,783 | DWWJMBFLQXXMGK-ARFNZGECSA-N | 255.358 | 1.024 | 0 | 10 | CDAE | null | CO[C@H]1[C@@H](N2C[C@H]3CCC[C@H]2C3)[C@@H](O)C[C@H]1OC | true | CCC1CC(C)C(C2CC3CCCC2C3)C1CC | C1CCC(N2CC3CCCC2C3)C1 | 255.358 | 68.4578 | 1.024 | 4 | 1 |
NS(=O)(=O)c1cccnc1N[C@@H](C1CC1)C(F)(F)F | 2,270,938,979 | AIMYOIUQFZNXEL-QMMMGPOBSA-N | 295.286 | 1.482 | 0 | 10 | CDAE | null | NS(=O)(=O)c1cccnc1N[C@@H](C1CC1)C(F)(F)F | true | CC(C)(C)C1CCCCC1CC(C1CC1)C(C)(C)C | c1ccc(NCC2CC2)nc1 | 295.286 | 61.7999 | 1.4818 | 4 | 2 |
Cc1c(N)nc(C2CC2)[nH]c1=NC[C@@H]1CC[C@@H](C)CO1 | 2,174,057,695 | VZBKRPFWKDDXSF-SKDRFNHKSA-N | 276.384 | 1.894 | 0 | 10 | CDAE | null | Cc1c(N)nc(C2CC2)[nH]c1=NC[C@@H]1CC[C@@H](C)CO1 | true | CC1CCC(CCC2CC(C3CC3)CC(C)C2C)CC1 | c1cc(=NCC2CCCCO2)[nH]c(C2CC2)n1 | 276.384 | 78.2801 | 1.89352 | 4 | 2 |
CCN[C@H](CCN1C[C@H](C)OC[C@@H]1CC)C(=O)OCC | 251,776,334 | MTNAHZKQJBYLDI-MELADBBJSA-N | 286.416 | 1.417 | 0 | 10 | CDAE | null | CCN[C@H](CCN1C[C@H](C)OC[C@@H]1CC)C(=O)OCC | true | CCCC(C)C(CCC)CCC1CC(C)CCC1CC | C1COCCN1 | 286.416 | 79.7807 | 1.417 | 5 | 1 |
O=C1CC[C@H](C(=O)N[C@H](Cn2cccn2)c2ccccc2)O1 | 866,029,846 | SMRYEFRJQAZDCQ-ZIAGYGMSSA-N | 299.33 | 1.446 | 0 | 10 | CDAE | null | O=C1CC[C@H](C(=O)N[C@H](Cn2cccn2)c2ccccc2)O1 | true | CC1CCC(C(C)CC(CC2CCCC2)C2CCCCC2)C1 | O=C1CCC(C(=O)NC(Cn2cccn2)c2ccccc2)O1 | 299.33 | 78.6667 | 1.4462 | 5 | 1 |
COCCc1nsc(COC[C@@]2(C)CCCCN2)n1 | 2,119,583,356 | KKUMWBXDRSGSOT-CYBMUJFWSA-N | 285.413 | 1.776 | 0 | 10 | CDAE | null | COCCc1nsc(COC[C@@]2(C)CCCCN2)n1 | true | CCCCC1CCC(CCCC2(C)CCCCC2)C1 | c1nsc(COCC2CCCCN2)n1 | 285.413 | 75.4037 | 1.7758 | 6 | 1 |
CC[C@](NC(C)C)(C(N)=O)C1CN(C(=O)OC(C)(C)C)C1 | 716,103,289 | KKFISGXEYTUYIV-OAHLLOKOSA-N | 299.415 | 1.485 | 0 | 10 | CDAE | null | CC[C@](NC(C)C)(C(N)=O)C1CN(C(=O)OC(C)(C)C)C1 | true | CCC(CC(C)C)(C(C)C)C1CC(C(C)CC(C)(C)C)C1 | C1CNC1 | 299.415 | 81.7851 | 1.4854 | 4 | 2 |
C[C@]1(C2CC2)CCCN1[C@@](C)(C(=O)O)[C@@H]1CCCN1 | 2,351,234,715 | ZPTYWZYHQBHHCO-NWANDNLSSA-N | 266.385 | 1.846 | 0 | 10 | CDAE | null | C[C@](C(=O)O)([C@@H]1CCCN1)N1CCC[C@]1(C)C1CC1 | false | CC(C)C(C)(C1CCCC1)C1CCCC1(C)C1CC1 | C1CNC(CN2CCCC2C2CC2)C1 | 266.385 | 74.1345 | 1.8462 | 3 | 2 |
O=C(NC1CCC(NCCCF)CC1)C12CCN(CC1)C2 | 1,713,291,396 | JSOZIPAESZGMLF-UHFFFAOYSA-N | 297.418 | 1.459 | 0 | 10 | CDAE | null | O=C(NC1CCC(NCCCF)CC1)C12CCN(CC1)C2 | true | CCCCCC1CCC(CC(C)C23CCC(CC2)C3)CC1 | O=C(NC1CCCCC1)C12CCN(CC1)C2 | 297.418 | 80.8884 | 1.4588 | 3 | 2 |
C[C@@H]1COCCCN1[C@H]1[C@@H](N)C[C@@H]2CC(F)(F)C[C@@H]21 | 2,329,311,747 | VYLWANSFXYKQEI-NAWOPXAZSA-N | 274.355 | 1.858 | 0 | 10 | CDAE | null | C[C@@H]1COCCCN1[C@@H]1[C@H]2CC(F)(F)C[C@H]2C[C@@H]1N | false | CC1CCCCCC1C1C(C)CC2CC(C)(C)CC21 | C1CC2CCC(N3CCCOCC3)C2C1 | 274.355 | 69.1454 | 1.8583 | 3 | 1 |
CO[C@@H]1COCC[C@]1(O)C(=O)c1c(F)ccc(F)c1F | 2,234,399,687 | HBCSRDCCUPTZOL-NOZJJQNGSA-N | 290.237 | 1.453 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@]1(O)C(=O)c1c(F)ccc(F)c1F | true | CCC1CCCCC1(C)C(C)C1C(C)CCC(C)C1C | O=C(c1ccccc1)C1CCOCC1 | 290.237 | 61.8293 | 1.453 | 4 | 1 |
CCN1CC[C@]2(NC(=O)COCC(F)F)CCC[C@@H]12 | 1,441,887,802 | VSULDBJOFICZOF-ZWNOBZJWSA-N | 276.327 | 1.401 | 0 | 10 | CDAE | null | CCN1CC[C@]2(NC(=O)COCC(F)F)CCC[C@@H]12 | true | CCC1CCC2(CC(C)CCCC(C)C)CCCC12 | C1CC2CCNC2C1 | 276.327 | 67.1997 | 1.4012 | 3 | 1 |
CC1(C)CC[C@H](CO)N(c2nc(Cl)cc(=N)[nH]2)C1 | 2,033,930,703 | UNNPQCYEPADOPG-MRVPVSSYSA-N | 270.764 | 1.53 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](CO)N(c2nc(Cl)cc(=N)[nH]2)C1 | true | CCC1CCC(C)(C)CC1C1CC(C)CC(C)C1 | N=c1ccnc(N2CCCCC2)[nH]1 | 270.764 | 70.6872 | 1.52987 | 4 | 3 |
CC[C@@H](C)N1CC(NC(=O)C(C)(C)[C@H]2CCCNC2)C1 | 2,169,297,616 | CEGRDVZWHLTFPC-OLZOCXBDSA-N | 281.444 | 1.611 | 0 | 10 | CDAE | null | CC[C@@H](C)N1CC(NC(=O)C(C)(C)[C@H]2CCCNC2)C1 | true | CCC(C)C1CC(CC(C)C(C)(C)C2CCCCC2)C1 | O=C(CC1CCCNC1)NC1CNC1 | 281.444 | 82.6314 | 1.6111 | 3 | 2 |
CC(C)(O)CCN[C@@H]1CCO[C@]2(CCSC2)C1 | 310,090,819 | JFXVBAQREDQWNS-DGCLKSJQSA-N | 259.415 | 1.792 | 0 | 10 | CDAE | null | CC(C)(O)CCN[C@@H]1CCO[C@]2(CCSC2)C1 | true | CC(C)(C)CCCC1CCCC2(CCCC2)C1 | C1CCC2(CCSC2)OC1 | 259.415 | 72.5645 | 1.7917 | 4 | 2 |
CCOC(=O)[C@]1(Cc2nccn2C)CCO[C@H]1C1CC1 | 2,164,764,368 | RRZXZVFXYIYDRZ-ZFWWWQNUSA-N | 278.352 | 1.711 | 0 | 10 | CDAE | null | CCOC(=O)[C@]1(Cc2nccn2C)CCO[C@H]1C1CC1 | true | CCCC(C)C1(CC2CCCC2C)CCCC1C1CC1 | c1c[nH]c(CC2CCOC2C2CC2)n1 | 278.352 | 73.059 | 1.711 | 5 | 0 |
CS(=O)(=O)[C@@H]1CCCC[C@H]1NC[C@@H]1C[C@H]2C[C@H]2CO1 | 2,331,072,236 | DGAYIEIOFHAKCG-MBJXGIAVSA-N | 287.425 | 1.357 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CCCC[C@H]1NC[C@@H]1C[C@H]2C[C@H]2CO1 | true | CC(C)(C)C1CCCCC1CCC1CCC2CC2C1 | C1CCC(NCC2CC3CC3CO2)CC1 | 287.425 | 74.8445 | 1.3568 | 4 | 1 |
CC(F)(F)c1cnc(N2C[C@H](CO)C[C@@H](CO)C2)s1 | 2,264,507,858 | WBANASCSQYOERS-RKDXNWHRSA-N | 292.351 | 1.682 | 0 | 10 | CDAE | null | CC(F)(F)c1cnc(N2C[C@H](CO)C[C@@H](CO)C2)s1 | true | CCC1CC(CC)CC(C2CCC(C(C)(C)C)C2)C1 | c1csc(N2CCCCC2)n1 | 292.351 | 69.6636 | 1.6819 | 5 | 2 |
C[C@H]1Cc2cc([C@@]3(O)CCNCC3(F)F)ccc2O1 | 2,338,727,016 | HERFNJAOULSELJ-ZANVPECISA-N | 269.291 | 1.826 | 0 | 10 | CDAE | null | C[C@H]1Cc2cc([C@@]3(O)CCNCC3(F)F)ccc2O1 | true | CC1CC2CCC(C3(C)CCCCC3(C)C)CC2C1 | c1cc2c(cc1C1CCNCC1)CCO2 | 269.291 | 66.5665 | 1.8262 | 3 | 2 |
CCCN=c1[nH]nc(CN2C[C@@H](COC)C(C)(C)C2)s1 | 2,175,254,881 | YFXFSNIDVDCWIT-NSHDSACASA-N | 298.456 | 1.886 | 0 | 10 | CDAE | null | CCCN=c1[nH]nc(CN2C[C@@H](COC)C(C)(C)C2)s1 | true | CCCCC1CCC(CC2CC(CCC)C(C)(C)C2)C1 | N=c1[nH]nc(CN2CCCC2)s1 | 298.456 | 81.6097 | 1.8863 | 5 | 1 |
Cc1nc(CN[C@]2(C(=O)O)CNC(C)(C)C2)cs1 | 2,326,031,988 | FJJSYAXIRBEQEN-LBPRGKRZSA-N | 269.37 | 1.136 | 0 | 10 | CDAE | null | Cc1nc(CN[C@]2(C(=O)O)CNC(C)(C)C2)cs1 | true | CC1CCC(CCC2(C(C)C)CCC(C)(C)C2)C1 | c1nc(CNC2CCNC2)cs1 | 269.37 | 70.7562 | 1.13642 | 5 | 3 |
Cc1c(C(=O)c2ccc(OCCF)cc2)nnn1C | 2,132,985,134 | IEDYHDOMPUKFFK-UHFFFAOYSA-N | 263.272 | 1.703 | 0 | 10 | CDAE | null | Cc1c(C(=O)c2ccc(OCCF)cc2)nnn1C | true | CCCCC1CCC(C(C)C2CCC(C)C2C)CC1 | O=C(c1ccccc1)c1c[nH]nn1 | 263.272 | 67.0845 | 1.70282 | 5 | 0 |
CC1(C)C[C@H](CN[C@H](C(F)F)[C@H]2CCOC2)CN1 | 2,223,251,173 | WLYMTHTXJWAUTA-VWYCJHECSA-N | 262.344 | 1.634 | 0 | 10 | CDAE | null | CC1(C)C[C@H](CN[C@H](C(F)F)[C@H]2CCOC2)CN1 | true | CC(C)C(CCC1CCC(C)(C)C1)C1CCCC1 | C1CC(CNCC2CCOC2)CN1 | 262.344 | 66.9094 | 1.6343 | 3 | 2 |
Cc1nn(C)c(C)c1C[C@@H](C)NC(=S)NC1CCC1 | 814,197,604 | BFXCRFMBQVFDGA-SECBINFHSA-N | 280.441 | 1.985 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1C[C@@H](C)NC(=S)NC1CCC1 | true | CC(CC(C)CC1C(C)CC(C)C1C)CC1CCC1 | S=C(NCCc1cn[nH]c1)NC1CCC1 | 280.441 | 82.3564 | 1.98454 | 3 | 2 |
CN[C@H](c1cnsn1)[C@](C)(O)[C@@H]1CCC1(C)C | 2,014,881,329 | YZEBGNJLVIKOML-CKYFFXLPSA-N | 255.387 | 1.986 | 0 | 10 | CDAE | null | CN[C@H](c1cnsn1)[C@](C)(O)[C@@H]1CCC1(C)C | true | CCC(C1CCCC1)C(C)(C)C1CCC1(C)C | c1nsnc1CCC1CCC1 | 255.387 | 68.8385 | 1.9858 | 5 | 2 |
NN[C@@H](CCOC1CCC1)c1ccc2nccn2c1 | 2,110,706,974 | SYANUABPJOBKHX-ZDUSSCGKSA-N | 260.341 | 1.798 | 0 | 10 | CDAE | null | NN[C@@H](CCOC1CCC1)c1ccc2nccn2c1 | true | CCC(CCCC1CCC1)C1CCC2CCCC2C1 | c1cn2cc(CCCOC3CCC3)ccc2n1 | 260.341 | 73.4641 | 1.7979 | 5 | 2 |
C[C@@H]1CNC[C@]1(C)COc1ccc(C(=O)O)c(N)c1 | 1,904,904,634 | QGRXTYIOIZAVPJ-YMTOWFKASA-N | 264.325 | 1.591 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@]1(C)COc1ccc(C(=O)O)c(N)c1 | true | CC(C)C1CCC(CCC2(C)CCCC2C)CC1C | c1ccc(OCC2CCNC2)cc1 | 264.325 | 73.4494 | 1.5914 | 4 | 3 |
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