Search is not available for this dataset
Internal_ID
stringlengths 4
7
| Vendor_ID
stringlengths 6
16
| SMILES
stringlengths 16
140
| CollectionName
stringclasses 5
values | log_hlm
float64 0.68
3.37
⌀ | log_mdr1_mdck_er
float64 -1.16
2.73
⌀ | log_solubility
float64 -1
2.18
⌀ | log_plasma_protein_binding_human
float64 -1.59
2
⌀ | log_plasma_protein_binding_rat
float64 -1.64
2
⌀ | log_rlm
float64 1.03
3.97
⌀ | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| smiles
stringlengths 16
141
| scaffold
stringlengths 7
135
⌀ | mwt
float64 150
1.1k
| clogp
float64 -1.98
9.01
| tpsa
float64 3.24
259
| is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol301 | 249423 | CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O | emolecules | 0.739493 | 0.220292 | 2.179264 | null | null | 1.487167 | SCB-69217785 | DYCOBNRHHTZVOI-HUUCEWRRSA-N | CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O | O=C(CCn1cnc2ccccc21)N1CCCC1 | 302.174276 | 0.5597 | 61.6 | false | true | false |
Mol302 | 313524054 | N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1 | emolecules | 0.675687 | 1.629921 | 1.829304 | null | null | 1.02792 | SCB-10117936 | NKALKXMQBFLGQI-CMPLNLGQSA-N | N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1 | O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1ccccc1 | 376.05386 | 3.29458 | 94.88 | false | true | false |
Mol303 | 31856931 | CNC(=O)Cc1csc(-c2ccc(C)cc2)n1 | emolecules | 2.033568 | -0.150117 | 0.608526 | null | null | 3.002748 | SCB-10151928 | LUQQWDWDUXMFGH-UHFFFAOYSA-N | CNC(=O)Cc1csc(-c2ccc(C)cc2)n1 | c1ccc(-c2nccs2)cc1 | 246.082684 | 2.40702 | 41.99 | true | false | false |
Mol304 | 32033566 | COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1 | emolecules | 3.339893 | 0.178072 | 1.67071 | null | null | 3.604436 | SCB-40257181 | VPQUGPTWPBYAIR-UHFFFAOYSA-N | COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1 | O=C(CN1CCCN(c2ccccc2)CC1)NCc1ccccc1 | 392.221226 | 2.78388 | 68.6 | false | true | false |
Mol305 | 24027900 | CON(C)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1 | emolecules | 1.739984 | -0.358822 | 0.0086 | null | null | 2.537114 | SCB-37369770 | QBZQBEIPJATMJQ-UHFFFAOYSA-N | CON(C)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1 | c1ccc2[nH]ccc2c1 | 260.152478 | 3.0988 | 45.33 | true | false | false |
Mol306 | 300430678 | CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 | emolecules | 1.841059 | 0.925586 | 1.829368 | null | null | 2.712295 | SCB-62189394 | HYHNPUGUPISSQO-FYWRMAATSA-N | CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 | O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1 | 462.162267 | 5.5854 | 51.02 | false | true | false |
Mol307 | 43370379 | N#CCCN(c1ncnc2sccc12)C1CC1 | emolecules | 1.042339 | -0.146303 | 1.600101 | null | null | 2.364157 | SCB-93063968 | MKQMTVAHXMUBEL-UHFFFAOYSA-N | N#CCCN(c1ncnc2sccc12)C1CC1 | c1nc(NC2CC2)c2ccsc2n1 | 244.078267 | 2.57378 | 52.81 | false | true | false |
Mol308 | 23966628 | Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3 | emolecules | 0.675687 | 1.516845 | 1.756636 | null | null | 1.458955 | SCB-48770449 | OCCFTFFRNBVWDH-UHFFFAOYSA-N | Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3 | O=C(NCc1nnc2n1CCC2)c1c2c(nc3ccccc13)CCCC2 | 361.19026 | 2.88972 | 72.7 | false | true | false |
Mol309 | 18817139 | O=c1n(CCc2ccncc2)nnn1-c1ccccc1 | emolecules | 0.763802 | -0.243413 | 1.363048 | null | null | 1.814254 | SCB-80283773 | GPGJHLOMXSUNMB-UHFFFAOYSA-N | O=c1n(CCc2ccncc2)nnn1-c1ccccc1 | O=c1n(CCc2ccncc2)nnn1-c1ccccc1 | 267.11201 | 1.0667 | 65.6 | false | true | false |
Mol310 | 32180530 | CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1 | emolecules | 1.071551 | -0.249212 | 0.623249 | null | null | 2.624314 | SCB-11032617 | DLIGHJPTEAUQLA-UHFFFAOYSA-N | CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1 | O=C(NCc1ccon1)c1ccccc1 | 288.147393 | 3.09192 | 64.36 | false | true | false |
Mol311 | 1527912 | COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1 | emolecules | 0.675687 | 1.419536 | 1.869994 | null | null | 1.655196 | SCB-75844822 | IDBOSWJZEGFIDK-UHFFFAOYSA-O | COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1 | O=C(C[n+]1c[nH]c(-c2ccccc2)c1)c1ccccc1 | 340.145581 | 2.5924 | 61.13 | false | true | false |
Mol312 | 46092427 | COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1 | emolecules | 2.118308 | -0.212053 | 1.543074 | null | null | 3.482677 | SCB-16821494 | HPLFQLTYQPGWHO-UHFFFAOYSA-N | COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1 | c1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)cc1 | 339.121906 | 2.604 | 67.63 | false | true | false |
Mol313 | 32433398 | O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1 | emolecules | 0.675687 | 1.407862 | 1.606381 | null | null | 1.449062 | SCB-24794334 | JTNZUQFTLLVULC-UHFFFAOYSA-N | O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1 | O=c1[nH]nc(CCCN2CCOCC2)n1-c1ccccc1 | 322.119654 | 1.4788 | 63.15 | false | true | false |
Mol314 | 49176076 | Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1 | emolecules | 1.609424 | -0.12916 | 1.414305 | null | null | 1.750817 | SCB-24685599 | ZOOZHRRKBRETFS-UHFFFAOYSA-N | Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1 | c1cncc(-c2ccc(CN3CCCCC3)cc2)c1 | 267.173548 | 3.3167 | 42.15 | false | true | false |
Mol315 | 43267241 | O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1 | emolecules | 0.96028 | 1.479515 | 1.580069 | null | null | 2.527647 | SCB-37791836 | AKZSVIRXWORTNV-UHFFFAOYSA-N | O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1 | O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1 | 313.19026 | 1.7597 | 65.12 | true | false | false |
Mol316 | 171722381 | COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21 | emolecules | 0.675687 | 1.23246 | 1.727785 | null | null | 1.711993 | SCB-10191858 | SUJRLEXSAYOKIR-DCDXPUDHSA-N | COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21 | c1ccc2c(c1)OC[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21 | 303.183444 | 2.9219 | 39.72 | true | false | false |
Mol317 | 171722393 | CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21 | emolecules | 0.675687 | 1.052795 | 1.628287 | null | null | 2.0108 | SCB-35310222 | CWQIYYLMQPCOIS-YDEYXMKJSA-N | CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21 | c1ccc2c(c1)OC[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21 | 307.133907 | 3.5667 | 30.49 | true | false | false |
Mol318 | 204851 | CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 | emolecules | 2.74603 | 1.007907 | 1.70757 | null | null | 3.023324 | SCB-94552579 | ZQUBOIAQDCUHEV-NRFANRHFSA-N | CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 | O=C(CCc1ccccc1)N1CCC[C@H]1c1cccc(-n2ccnc2)n1 | 388.226312 | 4.687 | 51.02 | false | true | false |
Mol319 | 46042019 | CCn1nc(C2CCCC2)nc1-c1ccncc1 | emolecules | 1.390547 | -0.1448 | 1.431364 | null | null | 2.56768 | SCB-41450187 | ACYFIOVWITZLFV-UHFFFAOYSA-N | CCn1nc(C2CCCC2)nc1-c1ccncc1 | c1cc(-c2nc(C3CCCC3)n[nH]2)ccn1 | 242.153147 | 3.0176 | 43.6 | false | true | false |
Mol320 | 6116584 | O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)N1CCc2ccccc2C1 | emolecules | 2.526549 | -0.101057 | 1.699404 | null | null | 3.563233 | SCB-99133074 | ZZXDFSHHBHAVRL-FQEVSTJZSA-N | O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)N1CCc2ccccc2C1 | O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCc2ccccc2C1 | 352.195092 | 3.6226 | 23.55 | true | false | false |
Mol321 | 324054153 | CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1 | emolecules | 1.268718 | 0.886929 | 1.885785 | null | null | 2.08385 | SCB-93321556 | LYKBGSIWEOVWQT-UHFFFAOYSA-N | CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1 | O=C(Nc1cc2c(nc1N1CCNCC1)OCC2)c1cnn2cccnc12 | 457.203779 | 2.4772 | 87.89 | false | true | false |
Mol322 | 104336630 | CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1 | emolecules | 0.675687 | 0.927058 | 1.786254 | null | null | 1.402399 | SCB-17889726 | HWSHOMMVLGBIDN-UHFFFAOYSA-N | CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1 | c1cn(C2CCN(c3ccc(-c4nnco4)cn3)CC2)cn1 | 463.194358 | 3.7167 | 101.97 | false | true | false |
Mol323 | 33303639 | COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1 | emolecules | 0.698535 | 0.135615 | 1.556544 | null | null | 2.821993 | SCB-28158109 | UECZBNYLFAICQI-UHFFFAOYSA-N | COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1 | c1ccc(-n2c(Cn3cncn3)nc3ccccc32)cc1 | 330.122909 | 2.54558 | 81.55 | false | true | false |
Mol324 | 1313043 | CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 | emolecules | 0.675687 | -0.086383 | 1.724522 | null | null | 2.048216 | SCB-72868969 | QUPHQJGCRDBGND-UHFFFAOYSA-N | CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 | O=C(c1ccc2c(c1)OCO2)N1CCNCC1 | 306.121572 | 1.3296 | 68.31 | false | true | false |
Mol325 | 49946968 | Cc1nc(NCc2scnc2C)n(C)n1 | emolecules | 0.675687 | 0.623949 | 1.442323 | null | null | 1.02792 | SCB-52484755 | IGENCOTZNWBLCO-UHFFFAOYSA-N | Cc1nc(NCc2scnc2C)n(C)n1 | c1n[nH]c(NCc2cncs2)n1 | 223.089166 | 1.50054 | 55.63 | true | false | false |
Mol326 | 49992529 | CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1 | emolecules | 1.087 | -0.347027 | 1.632963 | null | null | 2.273439 | SCB-22756289 | ZEBSCDPBYBPWIM-UHFFFAOYSA-N | CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1 | c1ccc(CN2CCC(c3cn[nH]c3)CC2)cc1 | 294.184447 | 3.15428 | 44.85 | false | true | false |
Mol327 | 31925740 | CCCn1nccc1NC(=O)c1c(C)noc1C | emolecules | 0.675687 | 0.201983 | 1.498311 | null | null | 1.02792 | SCB-30040693 | RPAQDCRBTPOZAG-UHFFFAOYSA-N | CCCn1nccc1NC(=O)c1c(C)noc1C | O=C(Nc1ccn[nH]1)c1cnoc1 | 248.127326 | 2.15024 | 72.95 | false | true | false |
Mol328 | 24055786 | CCc1cc2c(N(C)CCO)ncnc2s1 | emolecules | 1.86686 | -0.170002 | 1.611405 | null | null | 2.14273 | SCB-10164607 | VNKNTMMVJQVHIT-UHFFFAOYSA-N | CCc1cc2c(N(C)CCO)ncnc2s1 | c1ncc2ccsc2n1 | 237.093583 | 1.6822 | 49.25 | false | true | false |
Mol329 | 208143 | c1cnc(N2CCC(Cc3ccncc3)CC2)nc1 | emolecules | 1.039255 | -0.240322 | 1.764176 | null | null | 2.164121 | SCB-34201938 | XRIBHORSOMSIPN-UHFFFAOYSA-N | c1cnc(N2CCC(Cc3ccncc3)CC2)nc1 | c1cnc(N2CCC(Cc3ccncc3)CC2)nc1 | 254.153147 | 2.3307 | 41.91 | false | true | false |
Mol330 | 53851976 | Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1 | emolecules | 0.675687 | 1.451052 | 1.676785 | null | null | 1.02792 | SCB-94371780 | CPAPXTLRHKVOQV-UHFFFAOYSA-N | Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1 | O=C(NCCn1cccn1)NC1CCOCC1 | 266.174276 | 0.97814 | 68.18 | false | true | false |
Mol331 | 44502768 | CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1 | emolecules | 1.412444 | 0.577752 | 1.732876 | null | null | 1.84926 | SCB-43550302 | ITJZJVDIZNLPEK-UHFFFAOYSA-N | CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1 | c1ccc(-n2ncc3ccc(C4CC4)nc32)nc1 | 321.15896 | 2.75102 | 72.7 | true | false | false |
Mol332 | 18817053 | CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 | emolecules | 0.675687 | -0.092968 | 1.643946 | null | null | 1.364476 | SCB-12757024 | AKKBIRCPBATZHR-UHFFFAOYSA-N | CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 | c1ccc2sc(N3CCOCC3)nc2c1 | 277.088498 | 2.0913 | 54.46 | false | true | false |
Mol333 | 42960950 | Cc1ccc(CNC/C=C/c2ccccc2)cn1 | emolecules | 1.454647 | -0.412584 | 1.464191 | null | null | 2.613243 | SCB-52357829 | OMCONMZXIOTUSW-VMPITWQZSA-N | Cc1ccc(CNC/C=C/c2ccccc2)cn1 | C(=C/c1ccccc1)\CNCc1cccnc1 | 238.146999 | 3.19302 | 24.92 | false | true | false |
Mol334 | EN300-1590205 | CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O | enamineBB_pmc | 0.913337 | 0.657619 | 1.512151 | null | null | 1.945099 | SCB-66011427 | PNJYZWHRJKQPQT-UHFFFAOYSA-N | CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O | O=c1cc(OCc2cccnc2)cn[nH]1 | 397.140449 | 2.0134 | 95.7 | false | true | false |
Mol335 | 2951118 | CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1 | emolecules | 1.590563 | -0.094479 | 0.94939 | null | null | 2.641758 | SCB-40801831 | WQQJWLKLVWBCMJ-UHFFFAOYSA-N | CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1 | c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1 | 361.088498 | 5.109 | 64.11 | false | true | false |
Mol336 | 142671 | CCCNC(=O)C1(Cc2ccccn2)CCOCC1 | emolecules | 0.675687 | 1.036571 | 1.930745 | null | null | 1.02792 | SCB-31720053 | BPRNRRINDCNQKE-UHFFFAOYSA-N | CCCNC(=O)C1(Cc2ccccn2)CCOCC1 | c1ccc(CC2CCOCC2)nc1 | 262.168128 | 1.9471 | 51.22 | false | true | false |
Mol337 | 222077 | CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1 | emolecules | 0.675687 | -0.043678 | 1.321805 | null | null | 1.883031 | SCB-37813585 | HKJHHBVAEUEIDX-UHFFFAOYSA-N | CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1 | c1coc(CN2CCC(c3ccn[nH]3)CC2)c1 | 245.152812 | 2.5564 | 45.06 | false | true | false |
Mol338 | 136967 | CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1 | emolecules | 0.675687 | 1.185229 | 1.733197 | null | null | 1.057932 | SCB-31496654 | OGPPLSFWUVHCEI-UHFFFAOYSA-N | CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1 | O=C(c1cn[nH]c1)N1CCC(c2n[nH]cc2C(=O)N2CCOCC2)CC1 | 400.222289 | 1.5084 | 96.35 | false | true | false |
Mol339 | 165195 | O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1 | emolecules | 1.861887 | 0.203055 | 0.371068 | null | null | 2.756505 | SCB-37415353 | KWRKSRIZVXGVQZ-UHFFFAOYSA-N | O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1 | O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccccc3)n2)C1 | 399.174691 | 5.3888 | 48.99 | false | true | false |
Mol340 | 32278040 | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | emolecules | 1.028327 | 2.168977 | 1.567849 | null | null | 2.177972 | SCB-58859012 | YOSHYTLCDANDAN-UHFFFAOYSA-N | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | O=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C=NC12CCCC2 | 428.23246 | 4.7774 | 87.13 | false | true | false |
Mol341 | 44568872 | Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1 | emolecules | 1.378216 | -0.144379 | 0.727541 | null | null | 2.201684 | SCB-11428594 | YHECIVYXVWMPTH-UHFFFAOYSA-N | Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1 | O=c1[nH]c2ccc(Nc3ccnc(C4CC4)n3)cc2o1 | 296.127326 | 2.85092 | 72.95 | false | true | false |
Mol342 | 24997821 | O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12 | emolecules | 1.796762 | -0.050945 | 0.320146 | null | null | 2.458866 | SCB-29676484 | TXGYBVLWMJXHNU-UHFFFAOYSA-N | O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12 | O=C(Cc1ccccc1)Nc1cccc2cnccc12 | 314.062219 | 4.2085 | 41.99 | false | true | false |
Mol343 | 50301971 | CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1 | emolecules | 0.686547 | 1.13246 | 0.060698 | null | null | 1.539415 | SCB-13973270 | JYBFNDCUHQJLGE-UHFFFAOYSA-N | CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1 | O=C(Nc1ccccc1)C1CCN(c2ccc3nncn3n2)CC1 | 350.185509 | 2.5418 | 75.42 | false | true | false |
Mol344 | 206931104 | CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1 | emolecules | 1.105238 | 0.681316 | 0.041393 | null | null | 2.232536 | SCB-46505666 | MLSAQOINCGAULQ-QFMPWRQOSA-N | CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1 | N=C1CCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21 | 453.216475 | 4.8706 | 86.63 | false | true | false |
Mol345 | 31956373 | O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2 | emolecules | 1.344412 | -0.003289 | 0.724276 | null | null | 2.29321 | SCB-18695242 | QHICZGXRTSRQHU-UHFFFAOYSA-N | O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2 | O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2 | 339.115381 | 2.5326 | 72.7 | false | true | false |
Mol346 | 3247549 | Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C | emolecules | 1.541305 | 0.200833 | 1.236537 | null | null | 2.576675 | SCB-53357435 | LZRBEDQJVKQIKL-UHFFFAOYSA-N | Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C | O=C(COc1ncnc2sccc12)NC1CCCCC1 | 319.135448 | 3.13584 | 64.11 | false | true | false |
Mol347 | 27429921 | Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1 | emolecules | 1.444482 | -0.513764 | 1.071514 | null | null | 2.600217 | SCB-11537611 | RCYNULOHRKVOCT-UHFFFAOYSA-N | Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1 | O=C(Nc1nccs1)c1cncs1 | 323.112604 | 4.58122 | 54.88 | false | true | false |
Mol348 | 16252179 | CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)c1C | emolecules | 2.492269 | 0.330172 | 0.711807 | null | null | 3.172364 | SCB-31647017 | SDDYGPSMVNFYGM-UHFFFAOYSA-N | CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)c1C | O=C(c1ccccc1)N(Cc1ccccc1)Cc1ccc[nH]1 | 424.15537 | 5.30424 | 62.4 | false | true | false |
Mol349 | 15967580 | Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1 | emolecules | 0.675687 | -0.149625 | 1.245513 | null | null | 1.02792 | SCB-96626347 | KMFYTDUIRGLPKQ-UHFFFAOYSA-N | Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1 | O=C(Nc1ccccc1)c1cnn2cccnc12 | 310.10659 | 2.29664 | 96.59 | false | true | false |
Mol350 | 1520446 | Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1 | emolecules | 2.079576 | -0.500811 | 1.058426 | null | null | 3.402485 | SCB-54661391 | DCBQWCSRVVGWAN-UHFFFAOYSA-N | Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1 | c1ccc(-c2nc3ccccc3[nH]2)cc1 | 251.142248 | 3.60432 | 31.92 | false | true | false |
Mol351 | 157315 | Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1 | emolecules | 0.998172 | 1.572649 | 1.774809 | null | null | 1.958626 | SCB-45017160 | FCBZOZVPXGKJFS-UHFFFAOYSA-N | Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1 | O=S(=O)(c1c[nH]cn1)N1CCC(Cc2cc(NC3CCCC3)ncn2)CC1 | 418.215095 | 2.51642 | 93.01 | false | true | false |
Mol352 | 3321097 | CCC(CC)NC(=O)c1ccc2ncsc2c1 | emolecules | 0.863501 | -0.278101 | 1.346549 | null | null | 1.311288 | SCB-13976067 | YWSFHLVKEXMPRO-UHFFFAOYSA-N | CCC(CC)NC(=O)c1ccc2ncsc2c1 | c1ccc2scnc2c1 | 248.098334 | 3.2147 | 41.99 | true | false | false |
Mol353 | 36924312 | O=C1CNC(=O)N1CCCN1CCc2sccc2C1 | emolecules | 0.675687 | 0.181995 | 1.708931 | null | null | 1.456563 | SCB-85005621 | OYWQZGKTVOIORA-UHFFFAOYSA-N | O=C1CNC(=O)N1CCCN1CCc2sccc2C1 | O=C1CNC(=O)N1CCCN1CCc2sccc2C1 | 279.104148 | 1.0481 | 52.65 | false | true | false |
Mol354 | 171745752 | CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O | emolecules | 0.675687 | -0.139917 | 1.710879 | null | null | 1.594238 | SCB-89909075 | WGNLQXZJFMWNAL-UHFFFAOYSA-N | CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O | c1cnc(N2CCc3ccccc3C2)nc1 | 297.147727 | 2.69 | 66.32 | true | false | false |
Mol355 | 48305854 | Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1 | emolecules | 0.675687 | 0.66406 | 1.503109 | null | null | 1.33694 | SCB-11281475 | BPNQQFSMABHFGW-UHFFFAOYSA-N | Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1 | O=C1CNC(=O)N1CCc1cscn1 | 253.088498 | 1.32442 | 62.3 | false | true | false |
Mol356 | 25831601 | COc1ccc(N2N=C(C)/C(=C(\C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 | emolecules | 0.950316 | 1.613323 | 1.319314 | null | null | 1.593895 | SCB-10613066 | YBUUNBOANYHOQF-PDGQHHTCSA-N | COc1ccc(N2N=C(C)/C(=C(\C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 | O=C1C(=CNc2ccccc2)C=NN1c1ccccc1 | 400.120526 | 2.4512 | 114.09 | true | false | false |
Mol357 | 43033977 | c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1 | emolecules | 2.184672 | 0.110745 | 1.117271 | null | null | 3.102773 | SCB-42509125 | OCEREZJCSOAZAB-UHFFFAOYSA-N | c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1 | c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1 | 401.173942 | 3.9031 | 69.41 | false | true | false |
Mol358 | 48831256 | Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 | emolecules | 2.436401 | 0.283242 | 1.704322 | null | null | 3.382336 | SCB-29533957 | BAUGWYVTOCPRIE-UHFFFAOYSA-N | Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 | c1cnc(-c2nc(NCc3cn[nH]c3)c3c4c(sc3n2)CCCC4)cn1 | 391.157915 | 3.68112 | 81.41 | false | true | false |
Mol359 | 602991 | CCOc1ccc(-c2csc(N)n2)cc1 | emolecules | 2.008762 | -0.242583 | 0.816241 | null | null | 2.528737 | SCB-44436961 | DBVFYWQXVNAKCZ-UHFFFAOYSA-N | CCOc1ccc(-c2csc(N)n2)cc1 | c1ccc(-c2cscn2)cc1 | 220.067034 | 2.791 | 48.14 | true | false | false |
Mol360 | 152525 | CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1 | emolecules | 2.697758 | -0.189184 | 0.322219 | null | null | 3.559496 | SCB-10672269 | FEDRNPCWFCKQEJ-UHFFFAOYSA-N | CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1 | O=C(c1ccccc1)N1CCCC(c2cccc(-c3cccs3)n2)C1 | 391.171833 | 4.8959 | 36.44 | false | true | false |
Mol361 | 49150113 | CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1 | emolecules | 1.788642 | -0.002024 | 0.582063 | null | null | 2.943585 | SCB-76430389 | FFSRGRGUPPBZDZ-UHFFFAOYSA-N | CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1 | c1ccc(C2(c3n[nH]c(-c4cncnc4)n3)CC2)cc1 | 348.206245 | 3.6117 | 68.52 | false | true | false |
Mol362 | 31940641 | N#Cc1ccc(OCCn2cccn2)cc1 | emolecules | 0.840859 | -0.233816 | 1.60021 | null | null | 1.02792 | SCB-20775077 | OOWDNGAQGVQPOB-UHFFFAOYSA-N | N#Cc1ccc(OCCn2cccn2)cc1 | c1ccc(OCCn2cccn2)cc1 | 213.090212 | 1.83378 | 50.84 | false | true | false |
Mol363 | 36465433 | OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1 | emolecules | 1.392028 | -0.051336 | 1.147367 | null | null | 2.841328 | SCB-98361688 | FRASAZLAOWTRSW-SFHVURJKSA-N | OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1 | c1ccc(CCc2cn(Cc3ccccc3)nn2)cc1 | 293.152812 | 2.645 | 50.94 | false | true | false |
Mol364 | 49328626 | CC(C)CC(=O)Nc1cccnc1N(C)C | emolecules | 0.675687 | -0.223809 | 1.481299 | null | null | 1.762746 | SCB-24175385 | ZCBQOCCYCAVIIT-UHFFFAOYSA-N | CC(C)CC(=O)Nc1cccnc1N(C)C | c1ccncc1 | 221.152812 | 2.1322 | 45.23 | true | false | false |
Mol365 | 43079475 | Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1 | emolecules | 1.549261 | 0.160343 | 1.606381 | null | null | 2.698558 | SCB-18666367 | AMQIGKNWDSNJBW-UHFFFAOYSA-N | Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1 | c1cc(-c2ccncn2)cc(-n2ccnc2)c1 | 278.153147 | 3.76112 | 43.6 | false | true | false |
Mol366 | 29686205 | CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12 | emolecules | 1.294841 | -0.013466 | 1.628491 | null | null | 2.703378 | SCB-84193759 | PWHAQPAIQHFLND-UHFFFAOYSA-N | CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12 | c1ccc2c(c1)oc1c(NCc3cn[nH]c3)ncnc12 | 293.12766 | 2.7459 | 59.98 | false | true | false |
Mol367 | 32071082 | Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1 | emolecules | 2.077709 | -0.15655 | 1.440752 | null | null | 3.221679 | SCB-11095400 | ZJMLHUDVNCPMJI-UHFFFAOYSA-N | Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1 | O=C(Nc1ccccn1)c1cccnc1N1CCCCC1 | 296.163711 | 3.02762 | 58.12 | false | true | false |
Mol368 | 36325996 | Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1 | emolecules | 2.021615 | 1.116506 | 1.449633 | null | null | 3.159559 | SCB-61626166 | QLKSQFNQHCJCRT-UHFFFAOYSA-N | Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1 | c1ccc2[nH]c(N3CCCN(Cc4csnn4)CC3)nc2c1 | 348.092393 | 2.7801 | 60.94 | false | true | false |
Mol369 | 30434191 | COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1 | emolecules | 0.675687 | 1.44133 | 1.79393 | null | null | 2.037928 | SCB-37920759 | RIJCCJHYTQJDPF-UHFFFAOYSA-N | COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1 | O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)NC(=O)CO2 | 404.104207 | 1.8529 | 102.01 | false | true | false |
Mol370 | 36356102 | CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2 | emolecules | 1.33728 | 0.515902 | 1.7352 | null | null | 2.753205 | SCB-11416609 | IHUUWEIWQKPBLW-UHFFFAOYSA-N | CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2 | c1nc(N2CCc3[nH]cnc3C2)c2sccc2n1 | 313.136117 | 3.1109 | 46.84 | false | true | false |
Mol371 | 36310332 | Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1 | emolecules | 1.217194 | 0.049409 | 1.801404 | null | null | 2.192308 | SCB-98832717 | IHVFZNRJCYINHT-UHFFFAOYSA-N | Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1 | O=C(CNC(=O)c1ccccc1)Nc1ccccn1 | 317.093104 | 2.75412 | 62.3 | true | false | false |
Mol372 | 14004708 | c1ccc(-n2cc(CNc3ncccn3)cn2)cc1 | emolecules | 1.488142 | -0.304023 | 1.613947 | null | null | 2.25801 | SCB-50897246 | XYSZPULODQACRC-UHFFFAOYSA-N | c1ccc(-n2cc(CNc3ncccn3)cn2)cc1 | c1ccc(-n2cc(CNc3ncccn3)cn2)cc1 | 251.117095 | 2.2744 | 55.63 | false | true | false |
Mol373 | 15279096 | Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1 | emolecules | 2.096037 | -0.094723 | 0.037426 | null | null | 2.905398 | SCB-46717188 | DYHORCKOXRQRCK-UHFFFAOYSA-N | Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1 | O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1 | 383.151288 | 2.98422 | 72.26 | false | true | false |
Mol374 | 42924873 | O=C(NCCCn1ccnc1)N1CCC12CCC2 | emolecules | 0.675687 | 1.485 | 1.614053 | null | null | 1.444591 | SCB-50407758 | CXWZQFYDFRAJJW-UHFFFAOYSA-N | O=C(NCCCn1ccnc1)N1CCC12CCC2 | O=C(NCCCn1ccnc1)N1CCC12CCC2 | 248.163711 | 1.6112 | 50.16 | false | true | false |
Mol375 | 323264 | Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1 | emolecules | 0.675687 | -0.169234 | 1.785686 | null | null | 2.025912 | SCB-80291895 | ZNTUVTINJFPGIW-UHFFFAOYSA-N | Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1 | c1cc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)ncn1 | 337.153875 | 2.33422 | 77.17 | false | true | false |
Mol376 | 49168678 | COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1 | emolecules | 0.906012 | 0.177976 | 1.532372 | null | null | 3.014742 | SCB-40359503 | UYURBIUOWMNHIM-UHFFFAOYSA-N | COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1 | c1ccc(Cn2ncnc2-c2cnc(C3CC3)nc2)cc1 | 353.165188 | 2.9888 | 65.72 | false | true | false |
Mol377 | 56769871 | O=C(NCc1nnc2c(O)nccn12)C1CCCC1 | emolecules | 0.675687 | 0.086891 | 1.621592 | null | null | 1.02792 | SCB-10711008 | MVOHEIWNFCNMSM-UHFFFAOYSA-N | O=C(NCc1nnc2c(O)nccn12)C1CCCC1 | O=C(NCc1nnc2cnccn12)C1CCCC1 | 261.122575 | 0.6363 | 92.41 | false | true | false |
Mol378 | 32441825 | CN(C)C(=O)COc1ccc(N)c(F)c1 | emolecules | 0.675687 | -0.115531 | 1.641474 | null | null | 1.02792 | SCB-97232335 | VNDZSXJKUDTTMP-UHFFFAOYSA-N | CN(C)C(=O)COc1ccc(N)c(F)c1 | c1ccccc1 | 212.096106 | 0.8749 | 55.56 | true | false | false |
Mol379 | 32441961 | COc1ccc(Br)c(-c2nnc(N)o2)c1 | emolecules | 1.215426 | -0.150551 | 1.393926 | null | null | 1.772439 | SCB-59741293 | AHDKBAAUCAFYKT-UHFFFAOYSA-N | COc1ccc(Br)c(-c2nnc(N)o2)c1 | c1ccc(-c2nnco2)cc1 | 268.979989 | 2.0899 | 74.17 | true | false | false |
Mol380 | 49165262 | CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C | emolecules | 0.829239 | 0.95158 | 1.491502 | null | null | 2.109912 | SCB-23985174 | MBUSLQLNKVQFDH-UHFFFAOYSA-N | CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C | c1c[nH]c(CNc2nc3[nH]ncc3s2)n1 | 290.131366 | 2.55682 | 60.56 | false | true | false |
Mol381 | 48437054 | Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12 | emolecules | 1.26642 | -0.072219 | 1.652826 | null | null | 2.704211 | SCB-10368619 | ZDWPUIBQGSCIFR-CQSZACIVSA-N | Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12 | c1ccc([C@H]2CNCCN2c2nc3[nH]ncc3s2)cc1 | 327.151767 | 2.83132 | 37.19 | false | true | false |
Mol382 | 217047 | Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1 | emolecules | 0.675687 | 1.35434 | 1.452859 | null | null | 1.898319 | SCB-38908537 | XDCFRANCTAINNZ-UHFFFAOYSA-N | Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1 | c1cc(C2CCN(Cc3cn[nH]c3)CC2)[nH]n1 | 273.195346 | 2.00532 | 49.74 | false | true | false |
Mol383 | 49640518 | Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1 | emolecules | 1.891242 | 1.417998 | 1.626443 | null | null | 3.101632 | SCB-25141940 | UWBHGRSDRJWVQC-UHFFFAOYSA-N | Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1 | O=C(Cc1cnc2ccccn12)NCCCSc1ccccc1 | 339.140533 | 3.48382 | 46.4 | false | true | false |
Mol384 | 145071 | COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C | emolecules | 2.339255 | 0.978487 | 1.842921 | null | null | 3.471999 | SCB-14626734 | SPHSBACVXJKLOT-UHFFFAOYSA-N | COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C | O=C(NCc1ccccc1)c1cnc(C2CCNCC2)nc1 | 424.247441 | 3.47572 | 84.42 | false | true | false |
Mol385 | 25633058 | CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1 | emolecules | 0.91466 | -0.090177 | 1.691965 | null | null | 2.467858 | SCB-20513359 | BPVHSQXOOBPJGO-UHFFFAOYSA-N | CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1 | c1ccc2sc(NC3CCNCC3)nc2c1 | 305.119798 | 3.3291 | 54.46 | false | true | false |
Mol386 | 36467131 | CCOc1ccc(-c2ccccc2NC(=O)COC)cc1 | emolecules | 2.599899 | -0.396946 | 1.571243 | null | null | 3.623537 | SCB-19739420 | CQOFKWLEYCQQNB-UHFFFAOYSA-N | CCOc1ccc(-c2ccccc2NC(=O)COC)cc1 | c1ccc(-c2ccccc2)cc1 | 285.136493 | 3.3372 | 47.56 | true | false | false |
Mol387 | 45676719 | Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1 | emolecules | 1.726825 | 0.753266 | 1.562293 | null | null | 2.259804 | SCB-59935848 | SBBPSTKSAGMXKX-UHFFFAOYSA-N | Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1 | O=C(c1nn(-c2ccccc2)c2c1CCCC2)N1CCC1 | 311.163377 | 1.87622 | 58.36 | false | true | false |
Mol388 | 36946295 | CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1 | emolecules | 1.535927 | -0.283332 | 0.948413 | null | null | 2.335905 | SCB-10595302 | GWDUUKFVJRYKFD-SNAWJCMRSA-N | CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1 | C(=C/c1nccs1)\c1csc(-c2cccs2)n1 | 333.006425 | 3.8581 | 54.88 | false | true | false |
Mol389 | 29569223 | Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1 | emolecules | 2.27133 | -0.375534 | 1.555699 | null | null | 3.556918 | SCB-33193943 | KBIZGIYGLLJJED-UHFFFAOYSA-N | Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1 | O=C(c1csc(-c2ccco2)n1)N1CCc2ccccc2C1 | 324.093249 | 3.91002 | 46.34 | false | true | false |
Mol390 | 3563624 | FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1 | emolecules | 0.675687 | 0.05314 | 0.060698 | null | null | 1.02792 | SCB-93304998 | YIARCAFASRUMSK-UHFFFAOYSA-N | FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1 | c1ccc2c(Nc3ccc(-n4cnnn4)cc3)ncnc2c1 | 357.094978 | 3.3679 | 81.41 | false | true | false |
Mol391 | 49336073 | CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1 | emolecules | 0.781181 | 1.132859 | 1.41162 | null | null | 1.626494 | SCB-15733614 | JJUMCSQSEUBCOA-UHFFFAOYSA-N | CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1 | c1cncc(-c2cccc(CN3CCCCC3)c2)c1 | 309.184112 | 2.8491 | 45.23 | false | true | false |
Mol392 | 49297123 | Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1 | emolecules | 0.675687 | 0.154684 | 1.557868 | null | null | 1.735024 | SCB-77924696 | FQIZTYCOQDINSQ-UHFFFAOYSA-N | Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1 | O=C(Nc1cccnc1)c1ccnc(OC2CCC2)c1 | 311.163377 | 3.58546 | 64.11 | false | true | false |
Mol393 | 1527152 | Cn1c(-c2ccccc2)cnc1NCc1ccccc1 | emolecules | 2.704215 | -0.300198 | 1.442793 | null | null | 3.526666 | SCB-10987752 | VUCSBDVPNNHFCV-UHFFFAOYSA-N | Cn1c(-c2ccccc2)cnc1NCc1ccccc1 | c1ccc(CNc2ncc(-c3ccccc3)[nH]2)cc1 | 263.142248 | 3.6992 | 29.85 | true | false | false |
Mol394 | 3506779 | Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1 | emolecules | 0.675687 | -0.250844 | 1.717004 | null | null | 1.851154 | SCB-24797226 | JMBDHKBYBOWOMZ-UHFFFAOYSA-N | Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1 | O=C(CN1CCOCC1)Nc1cc(-c2ccccc2)no1 | 301.142641 | 1.92072 | 67.6 | false | true | false |
Mol395 | 193785 | COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2 | emolecules | 1.63794 | -0.000486 | 1.360025 | null | null | 2.227154 | SCB-15310037 | OEZULASAWNOPBB-UHFFFAOYSA-N | COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2 | C1=C(CN2CCC(c3cc(-c4cccnc4)ccn3)CC2)COc2ccccc21 | 442.236876 | 4.69822 | 73.5 | false | true | false |
Mol396 | 44566730 | CCc1nnnn1Cc1noc2c1CCCC2 | emolecules | 0.675687 | -0.101019 | 1.366236 | null | null | 1.782852 | SCB-10695766 | PPZIGWACZXDBLI-UHFFFAOYSA-N | CCc1nnnn1Cc1noc2c1CCCC2 | c1nnnn1Cc1noc2c1CCCC2 | 233.12766 | 1.1506 | 69.63 | false | true | false |
Mol397 | 49144758 | CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1 | emolecules | 1.229016 | 1.338893 | 1.380934 | null | null | 2.166386 | SCB-10541101 | HMQIKNIJZBWSNJ-UHFFFAOYSA-N | CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1 | c1ccc2c(-c3ncn[nH]3)ccnc2c1 | 346.12636 | 2.83862 | 63.83 | false | true | false |
Mol398 | 36466247 | CCOc1ncccc1-c1cc(Cl)ccc1O | emolecules | 1.77755 | -0.225339 | 1.356026 | null | null | 2.815365 | SCB-85355326 | VWAHCTOSNZJDLT-UHFFFAOYSA-N | CCOc1ncccc1-c1cc(Cl)ccc1O | c1ccc(-c2cccnc2)cc1 | 249.055656 | 3.5063 | 42.35 | true | false | false |
Mol399 | 46075643 | Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1 | emolecules | 1.640869 | 1.142006 | 1.710117 | null | null | 2.504395 | SCB-30659910 | WJHZMLMBVGQQPK-UHFFFAOYSA-N | Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1 | c1c[nH]c(C(Nc2ncnc3ccsc23)C2CC2)n1 | 299.120467 | 3.29642 | 55.63 | false | true | false |
Mol400 | 43251541 | Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1 | emolecules | 0.675687 | -0.143531 | 1.958564 | null | null | 1.02792 | SCB-11148782 | DTHHQVJJMWVFIA-UHFFFAOYSA-N | Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1 | O=C(NC1CCC1)c1ccnc2ccnn12 | 244.132411 | 1.66222 | 50.5 | false | true | false |