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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol3101 | 302506948 | NC[C@H]1CC[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)O1 | emolecules | 1.247556 | 0.05507 | null | 1.982 | null | null | SCB-10620664 | NHZKFLVMPGQEEV-PWSUYJOCSA-N | NC[C@H]1CC[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)O1 | O=C(Nc1ccc2[nH]ncc2c1)[C@@H]1CCCO1 | 260.127326 | 1.0077 | 93.03 | true | false | false |
Mol3102 | 301817626 | CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCC(N)CC1 | emolecules | 0.675687 | 0.009185 | null | 1.828718 | null | null | SCB-31961451 | BBTNNKZNLVIESU-UHFFFAOYSA-N | CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCC(N)CC1 | O=C(NC1CCCCC1)c1cccc(N2CCNC2=O)c1 | 334.180504 | 1.6972 | 78.67 | true | false | false |
Mol3103 | 301949755 | NC1CCCC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1 | emolecules | 0.675687 | 0.830097 | null | 1.717013 | null | null | SCB-85625422 | MAGHUEVQSKSUDX-UHFFFAOYSA-N | NC1CCCC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1 | O=C(C1CCCC1)N1CCC(c2c[nH]c3ncccc23)CC1 | 312.195011 | 2.3963 | 75.01 | true | false | false |
Mol3104 | MCULE-9833651829 | NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1 | mcule | 1.104863 | -0.117166 | null | 2 | null | null | SCB-93195407 | VALMSGFREHPGME-UHFFFAOYSA-N | NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1 | O=C(Nc1ccc2[nH]ncc2c1)C1CCCCC1 | 258.148061 | 2.0189 | 83.8 | true | false | false |
Mol3105 | 316789943 | NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2 | emolecules | 0.929827 | 0.952109 | null | 1.709702 | null | null | SCB-73441595 | NCYAYZMGGYPWKS-UHFFFAOYSA-N | NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2 | O=C(NC1CCC12CCC2)c1ccc(-c2cn[nH]c2)cn1 | 297.15896 | 1.4714 | 96.69 | true | false | false |
Mol3106 | Z2380426119 | NC1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1 | enamineHTS | 0.675687 | 0.424406 | null | 1.917395 | null | null | SCB-48135339 | CMTSODYPSWUCOE-UHFFFAOYSA-N | NC1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1 | O=C(C1CCCC1)N1CCC(c2c[nH]c3ncccc23)CC1 | 312.195011 | 2.3963 | 75.01 | true | false | false |
Mol3107 | 301949756 | NC1CCCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1 | emolecules | 0.675687 | 0.175579 | null | 1.752816 | null | null | SCB-74960124 | WSFPXTJPJAVWOG-UHFFFAOYSA-N | NC1CCCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1 | O=C(C1CCCCC1)N1CCC(c2c[nH]c3ncccc23)CC1 | 326.210661 | 2.7864 | 75.01 | true | false | false |
Mol3108 | 316779701 | O=C(NC12CCCC1NCC2)c1ccc(-c2cn[nH]c2)cc1 | emolecules | 0.675687 | 0.359674 | null | 2 | null | null | SCB-75969715 | ZAQHPXVGTROSJJ-UHFFFAOYSA-N | O=C(NC12CCCC1NCC2)c1ccc(-c2cn[nH]c2)cc1 | O=C(NC12CCCC1NCC2)c1ccc(-c2cn[nH]c2)cc1 | 296.163711 | 2.0911 | 69.81 | true | false | false |
Mol3109 | 316786090 | Cc1nc2cc(C(=O)NC34CCCC3NCC4)ccc2c(=O)[nH]1 | emolecules | 0.675687 | -0.122836 | null | 1.866494 | null | null | SCB-97654813 | QIWRZGXEJDNQMW-UHFFFAOYSA-N | Cc1nc2cc(C(=O)NC34CCCC3NCC4)ccc2c(=O)[nH]1 | O=C(NC12CCCC1NCC2)c1ccc2c(=O)[nH]cnc2c1 | 312.158626 | 1.24592 | 86.88 | true | false | false |
Mol3110 | 73014754 | CNc1nc(C)cc(C(=O)Nc2ccc3[nH]ncc3c2)n1 | emolecules | 1.328706 | -0.181247 | null | 1.493625 | null | null | SCB-73524235 | RAEXDGCCOMPWOJ-UHFFFAOYSA-N | CNc1nc(C)cc(C(=O)Nc2ccc3[nH]ncc3c2)n1 | O=C(Nc1ccc2[nH]ncc2c1)c1ccncn1 | 282.122909 | 1.95532 | 95.59 | true | false | false |
Mol3111 | 316949638 | O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccnc2[nH]cnc12 | emolecules | 0.888011 | 0.958561 | null | 1.767527 | null | null | SCB-93125167 | BFNJGMNFNRZCMB-UHFFFAOYSA-N | O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccnc2[nH]cnc12 | O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccnc2[nH]cnc12 | 335.17461 | 3.1961 | 73.91 | true | false | false |
Mol3112 | 316977624 | CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12 | emolecules | 0.675687 | 0.915581 | null | 1.728013 | null | null | SCB-62202977 | WBEMTKFBTFVUBI-UHFFFAOYSA-N | CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12 | c1nc(N2CCC(CN3CCNCC3)CC2)c2cc[nH]c2n1 | 342.253195 | 1.9841 | 51.29 | true | false | false |
Mol3113 | 36987396 | NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1 | emolecules | 0.675687 | 0.865154 | null | 0.98601 | null | null | SCB-54912145 | IITOGRITPDPSHC-UHFFFAOYSA-N | NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1 | c1ccc(N2CCc3[nH]ncc3C2)nc1 | 345.060422 | 2.1385 | 87.9 | true | false | false |
Mol3114 | MCULE-4852587261 | NC1CCCC(C(=O)Nc2cccc(N3CCNC3=O)c2)C1 | mcule | 0.675687 | 0.122746 | null | 1.763113 | null | null | SCB-10639818 | NMXZSWQOUOMAKZ-UHFFFAOYSA-N | NC1CCCC(C(=O)Nc2cccc(N3CCNC3=O)c2)C1 | O=C(Nc1cccc(N2CCNC2=O)c1)C1CCCCC1 | 302.174276 | 1.6722 | 87.46 | true | false | false |
Mol3115 | 301928950 | CC1CC(N)CCN1C(=O)c1cc(N2CCNC2=O)c(F)cc1F | emolecules | 0.675687 | 0.119241 | null | 1.833504 | null | null | SCB-58305121 | VVVBGSQEDKTQGU-UHFFFAOYSA-N | CC1CC(N)CCN1C(=O)c1cc(N2CCNC2=O)c(F)cc1F | O=C(c1cccc(N2CCNC2=O)c1)N1CCCCC1 | 338.155432 | 1.4462 | 78.67 | true | false | false |
Mol3116 | 3615737 | c1sc(NCC2CCCO2)nc1C12CC3CC(CC(C3)C1)C2 | emolecules | 1.65965 | -0.270105 | null | -1.09691 | null | null | SCB-10551991 | KITCCNKZQJEIDJ-UHFFFAOYSA-N | c1sc(NCC2CCCO2)nc1C12CC3CC(CC(C3)C1)C2 | c1sc(NCC2CCCO2)nc1C12CC3CC(CC(C3)C1)C2 | 318.176584 | 4.2018 | 34.15 | true | false | false |
Mol3117 | 1521515 | COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 | emolecules | null | -0.27917 | -0.744727 | null | null | null | SCB-50980974 | VDXGUNDDTJBZSU-UHFFFAOYSA-N | COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 | c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 | 342.111676 | 4.2131 | 65.45 | true | false | false |
Mol3118 | 43021930 | CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1 | emolecules | null | -0.166076 | -0.585027 | null | null | null | SCB-11429011 | VUGPCZYTIRMJHN-UHFFFAOYSA-N | CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1 | O=C(NCc1ccccc1)c1cc(-c2ccccc2)n[nH]1 | 363.194677 | 4.49402 | 67.01 | true | false | false |
Mol3119 | 35695446 | O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1 | emolecules | null | -0.241303 | -0.481486 | null | null | null | SCB-66655090 | ZGFDLOVZUJWONL-UHFFFAOYSA-N | O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1 | O=C(Nc1ccccn1)C1(c2ccccc2)CC1 | 306.032668 | 4.0587 | 41.99 | true | false | false |
Mol3120 | 36747881 | Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1 | emolecules | null | -0.313309 | -0.070581 | null | null | null | SCB-80973042 | DPSZFTDDJZNGLN-UHFFFAOYSA-N | Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1 | c1ccc(NC2CCNCC2)cc1 | 290.199428 | 3.80642 | 41.57 | true | false | false |
Mol3121 | 27042311 | COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12 | emolecules | null | -0.304147 | -0.346787 | null | null | null | SCB-89373264 | MFMUXFPKQDBGJB-JZJYNLBNSA-N | COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12 | c1ccc(N/N=c2/ccc3ccccc3o2)cc1 | 325.088498 | 3.0034 | 72.78 | true | false | false |
Mol3122 | 25835159 | O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O | emolecules | null | 0.629593 | -0.070581 | null | null | null | SCB-78658927 | YVQWBGNLQKPQDZ-PDGQHHTCSA-N | O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O | O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccccc1 | 381.114712 | 2.8903 | 76.37 | true | false | false |
Mol3123 | 95699457 | O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O | emolecules | null | 0.228853 | -0.045757 | null | null | null | SCB-64375681 | SKCADXVKQRCWTR-GHXNOFRVSA-N | O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O | O=C1N=C(N2CCCCN2)S/C1=C\c1ccccc1 | 307.079076 | 2.102 | 64.93 | true | false | false |
Mol3124 | 3112768 | N#Cc1ccc(COc2cnc3ccccc3n2)cc1 | emolecules | null | -0.295145 | -0.721246 | null | null | null | SCB-41031447 | YLHSOHABJUTDJR-UHFFFAOYSA-N | N#Cc1ccc(COc2cnc3ccccc3n2)cc1 | c1ccc(COc2cnc3ccccc3n2)cc1 | 261.090212 | 3.08048 | 58.8 | true | false | false |
Mol3125 | 4731245 | COc1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1 | emolecules | null | -0.366543 | -0.455932 | null | null | null | SCB-39399185 | JRRWZHBFKPVYGX-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1 | O=C(Nc1cc(-c2ccccc2)no1)c1ccccc1 | 330.081599 | 3.8807 | 64.36 | true | false | false |
Mol3126 | 11326025 | CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl | emolecules | null | 0.783858 | -0.657577 | null | null | null | SCB-40147402 | VPBYZLCHOKSGRX-UHFFFAOYSA-N | CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl | c1ccc(Oc2ncnc3ccccc23)cc1 | 416.125133 | 4.6242 | 94.6 | true | false | false |
Mol3127 | 85147600 | CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 | emolecules | null | 1.165393 | 1.585912 | null | null | null | SCB-67447850 | ZCDBTQNFAPKACC-UHFFFAOYSA-N | CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 | c1ccc2c(Nc3ccc4scnc4c3)ccnc2c1 | 383.076219 | 4.7702 | 71.95 | true | false | false |
Mol3128 | 11826916 | Nc1nc2c3ccccc3oc2c2ccccc12 | emolecules | null | -0.627138 | -0.60206 | null | null | null | SCB-61363175 | HEMAQPDQICYTTQ-UHFFFAOYSA-N | Nc1nc2c3ccccc3oc2c2ccccc12 | c1ccc2c(c1)cnc1c3ccccc3oc21 | 234.079313 | 3.7164 | 52.05 | true | false | false |
Mol3129 | 7683299 | COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)cc(=O)[nH]2)CC1 | emolecules | null | 0.242421 | -0.69897 | null | null | null | SCB-48724606 | NPALXYBTFZPTSG-UHFFFAOYSA-N | COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)cc(=O)[nH]2)CC1 | O=c1cc(-c2ccccc2)nc(N2CCN(c3ccccc3)CC2)[nH]1 | 376.189926 | 3.08052 | 61.46 | true | false | false |
Mol3130 | 3473190 | c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1 | emolecules | null | -0.346756 | -0.657577 | null | null | null | SCB-24895489 | VWIJGNGLYJRWOL-UHFFFAOYSA-N | c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1 | c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1 | 313.121512 | 4.3894 | 51.81 | true | false | false |
Mol3131 | 60174709 | Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1 | emolecules | null | -0.088232 | -0.39794 | null | null | null | SCB-51327625 | MNLHFGXIUJNDAF-UHFFFAOYSA-N | Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1 | c1ccc(CN2CCC(COc3cccc4ncncc34)CC2)cc1 | 431.127966 | 4.392 | 90.29 | true | false | false |
Mol3132 | 1548054 | Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1 | emolecules | null | 0.006711 | -0.677781 | null | null | null | SCB-60775706 | KPDRDFBVGLCGBM-UHFFFAOYSA-N | Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1 | O=C(Nc1ccccc1)c1cn(-c2ccccc2)n[n+]1Cc1ccccc1 | 398.174276 | 3.15084 | 73.86 | true | false | false |
Mol3133 | 29676888 | N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1 | emolecules | null | 0.068462 | -0.769551 | null | null | null | SCB-11151136 | OAPDGGNXIFUSOO-LZYBPNLTSA-N | N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1 | O=c1[nH]c(C=Cc2cnn(Cc3ccccc3)c2)nc2ccccc12 | 387.088688 | 3.88548 | 87.36 | true | false | false |
Mol3134 | 50282751 | CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1 | emolecules | null | 0.206569 | -0.013228 | null | null | null | SCB-81919247 | XTRUQJBVQBUKSQ-UHFFFAOYSA-N | CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1 | c1ccc(-n2ncc3c(OC4CCNCC4)ncnc32)cc1 | 477.148218 | 2.7463 | 116.51 | true | false | false |
Mol3135 | 49205553 | O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1 | emolecules | null | -0.1326 | -0.267606 | null | null | null | SCB-49238727 | SDNVREAAJLKULJ-HNENSFHCSA-N | O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1 | O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1 | 346.179361 | 3.8765 | 56.73 | true | false | false |
Mol3136 | 31348116 | Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F | emolecules | null | -0.44641 | -1 | null | null | null | SCB-10248707 | ABXMQSQHWNFVAE-UHFFFAOYSA-N | Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F | c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 | 272.087353 | 2.6666 | 43.6 | true | false | false |
Mol3137 | 29703212 | O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1 | emolecules | null | 0.187544 | -0.387216 | null | null | null | SCB-72479283 | WVSBGSNVCDAMCF-UHFFFAOYSA-N | O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1 | c1ccc(-c2cnc3[nH]cc(-c4cccc(C5CCCC5)c4)c3c2)cc1 | 382.168128 | 6.2527 | 65.98 | true | false | false |
Mol3138 | 45712854 | CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1 | emolecules | null | 0.072232 | -0.346787 | null | null | null | SCB-10936141 | DAQZEJZXOMXLAM-UHFFFAOYSA-N | CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1 | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 422.130028 | 4.3567 | 83.55 | true | false | false |
Mol3139 | 44554243 | CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1 | emolecules | null | -0.307826 | -0.657577 | null | null | null | SCB-59736300 | TWPCUXDVTGDISB-UHFFFAOYSA-N | CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1 | O=C(NC1CCC1)c1cc2ccccc2[nH]1 | 309.184112 | 3.98368 | 59.89 | true | false | false |
Mol3140 | 43423042 | COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1 | emolecules | null | -0.320893 | -0.522879 | null | null | null | SCB-10164915 | MCMBGPRIKJFHBD-UHFFFAOYSA-N | COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1 | O=C(Nc1ccccc1)C1CCCC1 | 300.183778 | 4.01518 | 62.12 | true | false | false |
Mol3141 | 6922052 | CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1 | emolecules | null | 0.425703 | -0.60206 | null | null | null | SCB-59296332 | YGJLZKZVNRANGS-UHFFFAOYSA-N | CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1 | O=C(Nc1cccc(-n2ncnc2-c2ccccc2)c1)c1ccccc1 | 470.071259 | 6.0312 | 69.04 | true | false | false |
Mol3142 | 31326902 | Cc1cc(F)ccc1NC(=O)c1cccc2cccnc12 | emolecules | null | -0.930131 | -0.356547 | null | null | null | SCB-62807589 | VMZJYVDLWSHCLJ-UHFFFAOYSA-N | Cc1cc(F)ccc1NC(=O)c1cccc2cccnc12 | O=C(Nc1ccccc1)c1cccc2cccnc12 | 280.101191 | 3.93462 | 41.99 | true | false | false |
Mol3143 | 1590696 | CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1 | emolecules | null | -0.342298 | -0.39794 | null | null | null | SCB-53568611 | FMJSAVYGOUMVMK-UHFFFAOYSA-N | CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1 | O=C(Nc1ccc(C(=O)Nc2ccccc2)cc1)c1ccccc1 | 372.183778 | 5.4887 | 58.2 | true | false | false |
Mol3144 | 13509338 | Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1 | emolecules | null | -0.13189 | -0.113509 | null | null | null | SCB-55125405 | BIMPVYAPLFEXIZ-UHFFFAOYSA-N | Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1 | O=C(Cn1nnn(-c2cccs2)c1=O)Nc1ccccc1 | 343.110296 | 2.05446 | 81.81 | true | false | false |
Mol3145 | 2500471 | Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1 | emolecules | null | 0.688884 | -0.552842 | null | null | null | SCB-22459847 | OKEJQPNTQDFEEN-UHFFFAOYSA-N | Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1 | O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1 | 397.065175 | 4.99252 | 74.85 | true | false | false |
Mol3146 | 17125201 | COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC | emolecules | null | 0.90338 | -0.522879 | null | null | null | SCB-72240684 | LDTAHRLHGHFHKP-UHFFFAOYSA-N | COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC | c1ccc(COc2csc(-n3cnc4ccccc43)c2)cc1 | 469.076613 | 3.95838 | 103.44 | true | false | false |
Mol3147 | 1069906 | Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1 | emolecules | null | -0.013336 | -0.30103 | null | null | null | SCB-11015875 | JTNANUJMBFZQDI-UHFFFAOYSA-N | Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1 | O=C(COc1ccc2c(=O)c(Oc3ccccc3)coc2c1)Nc1nccs1 | 426.068571 | 4.50682 | 90.66 | true | false | false |
Mol3148 | 89940865 | N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1 | emolecules | null | 0.266681 | -0.148742 | null | null | null | SCB-37176191 | RHFIAUKMKYHHFA-UHFFFAOYSA-N | N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1 | c1ccc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCCC3)n2)nc1 | 440.213616 | 3.51548 | 77.31 | true | false | false |
Mol3149 | 44811452 | Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1 | emolecules | null | 0.51533 | -0.187087 | null | null | null | SCB-35615064 | LAMQVIQMVKWXOC-UHFFFAOYSA-N | Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1 | O=C(Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1)c1cnc(-c2cccnc2)s1 | 516.140216 | 4.97422 | 84.65 | true | false | false |
Mol3150 | 36516782 | FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1 | emolecules | null | -0.065626 | -0.455932 | null | null | null | SCB-76678558 | UDNNLEQKNPVZON-UHFFFAOYSA-N | FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1 | c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc[nH]5)c4)ccc3[nH]2)cc1 | 504.113328 | 6.9215 | 91.51 | true | false | false |
Mol3151 | 32611176 | CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1 | emolecules | null | 0.121761 | -0.055517 | null | null | null | SCB-36853960 | GFJHDYXUAJKHQT-UHFFFAOYSA-N | CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1 | O=C(c1cc2occc2c(Nc2ccccc2)n1)N1CCCCC1 | 411.159434 | 4.1258 | 84.67 | true | false | false |
Mol3152 | 1545812 | Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1 | emolecules | null | 1.382881 | 1.250908 | null | null | null | SCB-63410373 | FRJDJUUYWRDSEL-UHFFFAOYSA-N | Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1 | O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccc(-n2cnnn2)c1 | 387.100125 | 2.11706 | 108.23 | true | false | false |
Mol3153 | 45657759 | O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1 | emolecules | null | -0.137266 | -0.180456 | null | null | null | SCB-57958460 | ZZBKXJGZMJRGGB-UHFFFAOYSA-N | O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1 | O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1 | 343.146681 | 3.346 | 71.01 | true | false | false |
Mol3154 | 4759628 | COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1 | emolecules | null | 0.332005 | -0.69897 | null | null | null | SCB-94728721 | SQSHWQLHNWUZBV-UHFFFAOYSA-N | COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1 | O=c1cc(-c2ccccc2)nc(N2CCN(c3ccccc3)CC2)[nH]1 | 380.164854 | 2.9112 | 61.46 | true | false | false |
Mol3155 | 104389046 | Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl | emolecules | null | -0.048677 | -0.065502 | null | null | null | SCB-10881654 | UTKOFZPECRJROI-UHFFFAOYSA-N | Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl | O=C(Cn1nc(C2CC2)ccc1=O)Nc1ccccc1 | 317.093104 | 2.72122 | 63.99 | true | false | false |
Mol3156 | 50282148 | CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 | emolecules | null | 1.583106 | -0.045757 | null | null | null | SCB-22393618 | HIWVLHPKZNBSBE-OUKQBFOZSA-N | CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 | C(=C/c1nnc(-c2ccccn2)n1-c1ccccc1)\c1nnc(-c2ccccc2)o1 | 529.072386 | 4.47828 | 140.45 | true | false | false |
Mol3157 | 2017461 | O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 | emolecules | null | -0.484024 | -0.09691 | null | null | null | SCB-76064563 | JCTUPGHJPIIZOK-UHFFFAOYSA-N | O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 | O=C(Nc1ccccc1)Nc1ccccc1 | 296.077262 | 4.2292 | 50.36 | true | false | false |
Mol3158 | 17120607 | NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 | emolecules | null | 0.470924 | -0.60206 | null | null | null | SCB-76629258 | YULUCECVQOCQFQ-UHFFFAOYSA-N | NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 | c1ccc(-n2nccc2-c2ccc3c(ccc4ccccc43)c2)cc1 | 460.151096 | 5.7617 | 72.94 | true | false | false |
Mol3159 | 31362621 | COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1 | emolecules | null | -0.333575 | -0.823909 | null | null | null | SCB-90019757 | LQYXBRIDVNAZSV-UHFFFAOYSA-N | COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1 | O=C(Nc1cnc2[nH]ncc2c1)c1ccc2ccccc2n1 | 361.153875 | 3.8213 | 81.93 | true | false | false |
Mol3160 | 2266063 | Cc1cccc2sc(NC(=O)c3cccnc3)nc12 | emolecules | null | -0.482938 | -0.283997 | null | null | null | SCB-10657013 | MIIGCPWDWRCBDR-UHFFFAOYSA-N | Cc1cccc2sc(NC(=O)c3cccnc3)nc12 | O=C(Nc1nc2ccccc2s1)c1cccnc1 | 269.062283 | 3.25202 | 54.88 | true | false | false |
Mol3161 | 33351514 | Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1 | emolecules | null | -0.429086 | -0.21467 | null | null | null | SCB-69288460 | MTQBIRKAQLLWPA-UHFFFAOYSA-N | Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1 | c1ccc(OCc2cccc3cccnc23)cc1 | 326.082205 | 3.87452 | 65.21 | true | false | false |
Mol3162 | 30426287 | O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21 | emolecules | null | 1.350277 | 0.762679 | null | null | null | SCB-22863237 | ROLOAAMVPIRXFQ-UHFFFAOYSA-N | O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21 | O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21 | 386.149124 | 1.2035 | 75.73 | true | false | false |
Mol3163 | 36986676 | CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1 | emolecules | null | -0.32598 | -0.552842 | null | null | null | SCB-54996618 | RTPLOTGMAIZKES-UHFFFAOYSA-N | CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1 | c1ccc2ncccc2c1 | 258.136828 | 3.6061 | 42.43 | true | false | false |
Mol3164 | 35281979 | Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1 | emolecules | null | 0.330815 | 1.676511 | null | null | null | SCB-39373803 | JGZHLVUAVNHKAQ-UHFFFAOYSA-N | Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1 | O=C(Cn1ccc2ccccc21)NCc1cn[nH]c1 | 296.163711 | 2.34182 | 43.06 | true | false | false |
Mol3165 | 4338859 | c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2 | emolecules | null | -0.235791 | -0.017729 | null | null | null | SCB-89462040 | IBFMLGXAPUDTFN-UHFFFAOYSA-N | c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2 | c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2 | 253.085127 | 2.2083 | 49.17 | true | false | false |
Mol3166 | 207509 | O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1 | emolecules | null | 0.629741 | -0.09691 | null | null | null | SCB-24829899 | BNVROFNOTAHDHZ-UHFFFAOYSA-N | O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1 | O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccccc2)C1 | 409.155705 | 4.9052 | 58.22 | true | false | false |
Mol3167 | 5514558 | O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1 | emolecules | null | -0.306403 | -0.585027 | null | null | null | SCB-44294300 | CULSAAANTMTVNI-UHFFFAOYSA-N | O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1 | O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1 | 365.119798 | 3.899 | 54.46 | true | false | false |
Mol3168 | 49265702 | O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O | emolecules | null | -0.010646 | 1.623042 | null | null | null | SCB-42546080 | INAICWLVUAKEPB-QSTFCLMHSA-N | O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O | O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1 | 321.147727 | 2.4467 | 56.67 | true | false | false |
Mol3169 | 3110901 | Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1 | emolecules | null | -0.140891 | -0.376751 | null | null | null | SCB-11305636 | DLESAUBHNHQNIJ-UHFFFAOYSA-N | Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1 | O=C(Nc1ccccc1)c1scnc1-c1ccccc1 | 396.031096 | 6.04302 | 41.99 | true | false | false |
Mol3170 | 16219171 | Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1 | emolecules | null | 1.75093 | -0.481486 | null | null | null | SCB-59278504 | DLFCEZOMHBPDGI-UHFFFAOYSA-N | Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1 | O=C(NCc1cccnc1)c1ccc(-c2nc(CS(=O)(=O)c3ccccc3)co2)cc1 | 461.140927 | 4.25734 | 102.16 | true | false | false |
Mol3171 | 89942329 | Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1 | emolecules | null | 1.914123 | -0.744727 | null | null | null | SCB-68852837 | BKLJDIJJOOQUFG-UHFFFAOYSA-N | Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1 | O=C(Nc1cnn(Cc2ccccc2)c1)c1ccnc2ccccc12 | 496.127087 | 4.1688 | 126.69 | true | false | false |
Mol3172 | 7687079 | COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC | emolecules | null | -0.338148 | -0.721246 | null | null | null | SCB-85660258 | GGLUWULMOPXMKO-UHFFFAOYSA-N | COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC | c1ccc(-c2cnc3c(-c4ccccc4)cnn3c2)cc1 | 346.142976 | 3.6627 | 74.67 | true | false | false |
Mol3173 | 412756 | COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1 | emolecules | null | -0.043988 | -0.60206 | null | null | null | SCB-62009681 | MTJHXNMAFDLSPU-UHFFFAOYSA-N | COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1 | O=c1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)n12 | 363.133139 | 2.1742 | 83.54 | true | false | false |
Mol3174 | 3573849 | COc1ccc(-c2csc(CC(N)=O)n2)cc1 | emolecules | null | -0.124586 | 1.495544 | null | null | null | SCB-11375872 | AQWKNAJFSBSHCZ-UHFFFAOYSA-N | COc1ccc(-c2csc(CC(N)=O)n2)cc1 | c1ccc(-c2cscn2)cc1 | 248.061949 | 1.8465 | 65.21 | true | false | false |
Mol3175 | 26239500 | CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1 | emolecules | null | -0.223097 | -0.119186 | null | null | null | SCB-11173700 | SOMTYFADDDCXNF-RUDMXATFSA-N | CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1 | C(=C/c1nc2ccccc2o1)\c1ccccc1 | 312.066555 | 4.0112 | 55.13 | true | false | false |
Mol3176 | 1530850 | CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1 | emolecules | null | -0.341226 | -0.161151 | null | null | null | SCB-58046791 | DZOZKEPKLSPGMP-UHFFFAOYSA-N | CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1 | O=C(COc1ccccc1)c1c[nH]c2ccccc12 | 323.115758 | 3.6063 | 68.39 | true | false | false |
Mol3177 | 3301248 | Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1 | emolecules | null | 1.299195 | -0.677781 | null | null | null | SCB-41403010 | QPKGRLIYJGBKJL-UHFFFAOYSA-N | Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1 | O=C(Nc1nccs1)c1ccccc1N1CCCC1 | 394.113333 | 2.55432 | 82.61 | true | false | false |
Mol3178 | 316762184 | COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O | emolecules | null | 0.484073 | -0.537602 | null | null | null | SCB-59569979 | UUDNGLPFGYJJQX-UHFFFAOYSA-N | COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O | O=C1c2ccccc2-c2[nH]nc(NCc3ccccc3)c21 | 403.049047 | 4.5572 | 76.24 | true | false | false |
Mol3179 | 43495449 | O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1 | emolecules | null | -0.351261 | -0.69897 | null | null | null | SCB-45778714 | LZXUKHFPHPUPGP-UHFFFAOYSA-N | O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1 | O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1 | 371.138225 | 2.0317 | 83.88 | true | false | false |
Mol3180 | 11480136 | COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C | emolecules | null | 0.35381 | -0.091515 | null | null | null | SCB-38963836 | MUXCZUJFYPLGLX-UHFFFAOYSA-N | COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C | O=c1[nH]c(=O)c2c(-c3ccccc3)n(-c3ccccc3)cc2[nH]1 | 439.053154 | 3.466 | 58.16 | true | false | false |
Mol3181 | 43068693 | COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1 | emolecules | null | -0.530544 | -0.677781 | null | null | null | SCB-25739918 | PLPOVWGNVWWEHJ-UHFFFAOYSA-N | COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1 | c1ccc(-c2ccc(-c3ncno3)cn2)cc1 | 295.132077 | 3.56184 | 61.04 | true | false | false |
Mol3182 | 36989933 | Oc1cccc(/C=C/c2nc3ccccc3o2)c1 | emolecules | null | -0.716631 | -0.154902 | null | null | null | SCB-43511117 | PKSFKLLNUWOJIU-CMDGGOBGSA-N | Oc1cccc(/C=C/c2nc3ccccc3o2)c1 | C(=C/c1nc2ccccc2o1)\c1ccccc1 | 237.078979 | 3.7038 | 46.26 | true | false | false |
Mol3183 | 84836387 | Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl | emolecules | null | -0.137058 | -0.721246 | null | null | null | SCB-12735545 | ABGOSOMRWSYAOB-UHFFFAOYSA-N | Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl | c1ccc2c(-c3ccncc3)nnc(NC3CCCC3)c2c1 | 358.075202 | 5.3531 | 50.7 | true | false | false |
Mol3184 | 50285533 | C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C | emolecules | null | 1.702946 | -0.522879 | null | null | null | SCB-48849326 | SFMJNHNUOVADRW-UHFFFAOYSA-N | C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C | O=c1ccc2cnc3ccc(-c4ccccc4)cc3c2n1-c1ccccc1 | 524.151826 | 5.01032 | 110.16 | true | false | false |
Mol3185 | 64016648 | CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1 | emolecules | null | 0.53578 | -0.455932 | null | null | null | SCB-14386241 | VAPWBKACLHRZBZ-UHFFFAOYSA-N | CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1 | O=C(CNC(=O)c1ccccc1OCC(=O)Nc1ccccc1)Nc1ccccc1 | 495.079368 | 3.8594 | 87.74 | true | false | false |
Mol3186 | 7695671 | Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 | emolecules | null | 1.202765 | -0.387216 | null | null | null | SCB-11308462 | ZINCHWNWRGWZBK-UHFFFAOYSA-N | Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 | O=C(COc1ccccc1)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O | 386.126657 | 3.81312 | 75.71 | true | false | false |
Mol3187 | 31855457 | Cc1ccc(-c2csc(CC(N)=O)n2)cc1C | emolecules | null | -0.123628 | 1.554489 | null | null | null | SCB-58392638 | ISQPFSWGGGAMRQ-UHFFFAOYSA-N | Cc1ccc(-c2csc(CC(N)=O)n2)cc1C | c1ccc(-c2cscn2)cc1 | 246.082684 | 2.45474 | 55.98 | true | false | false |
Mol3188 | 1545904 | CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21 | emolecules | null | 0.224527 | -0.356547 | null | null | null | SCB-10519217 | QLDAGDWAXVCZLC-UHFFFAOYSA-N | CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21 | O=C(NCCOc1ccc2ccccc2c1)c1ccc2c(c1)CCN2 | 410.130028 | 2.9707 | 75.71 | true | false | false |
Mol3189 | 195793 | Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1 | emolecules | null | 0.175056 | -0.721246 | null | null | null | SCB-75912717 | NUJUEWZURKDKJS-UHFFFAOYSA-N | Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1 | O=C(c1cc2ccccc2[nH]1)N1CCC(c2ccc(Nc3ccccn3)cn2)CC1 | 443.212139 | 5.17922 | 63.05 | true | false | false |
Mol3190 | 29586826 | CC(C)C(=O)Nc1ncc(-c2ccccc2)s1 | emolecules | null | -0.406081 | -0.259637 | null | null | null | SCB-42003344 | HZCWSKIODUSBOE-UHFFFAOYSA-N | CC(C)C(=O)Nc1ncc(-c2ccccc2)s1 | c1ccc(-c2cncs2)cc1 | 246.082684 | 3.4046 | 41.99 | true | false | false |
Mol3191 | 11930272 | Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1 | emolecules | null | 0.885943 | -0.920819 | null | null | null | SCB-14097180 | PJKWGGAIJMNVFV-UHFFFAOYSA-N | Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1 | O=C(Cn1cnnn1)Nc1nc(-c2ccccc2)cs1 | 328.11063 | 2.36056 | 85.59 | true | false | false |
Mol3192 | 1548060 | O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1 | emolecules | null | -0.061383 | -0.69897 | null | null | null | SCB-44982702 | XRIZILDIRCELJQ-UHFFFAOYSA-N | O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1 | O=C(Nc1ccccc1)c1cn(-c2ccccc2)n[n+]1Cc1ccccc1 | 370.142976 | 2.534 | 73.86 | true | false | false |
Mol3193 | 36635336 | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | emolecules | null | -0.09703 | 1.764699 | null | null | null | SCB-93165727 | ZUXABONWMNSFBN-UHFFFAOYSA-N | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | c1ccc2c(c1)N=c1ccccc1=C(N1CCNCC1)N2 | 326.129824 | 2.0299 | 30.87 | true | false | false |
Mol3194 | 1152113 | COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1 | emolecules | null | -0.271234 | -0.69897 | null | null | null | SCB-27798838 | CDOYEMILSDXQPA-UHFFFAOYSA-N | COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1 | c1ccc(OCc2nn3c(-c4ccccc4)nnc3s2)cc1 | 368.094311 | 3.449 | 70.77 | true | false | false |
Mol3195 | 313516125 | N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1 | emolecules | null | -0.087873 | 0.322219 | null | null | null | SCB-45955396 | PHHZYKZFEBRXAL-UHFFFAOYSA-N | N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1 | c1ccc(CSc2nccc(C3CC3)n2)cc1 | 319.059089 | 3.50178 | 69.8 | true | false | false |
Mol3196 | 300964829 | Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1 | emolecules | null | -0.181537 | -0.167491 | null | null | null | SCB-96414430 | DWESOVONLJKMLZ-HWKANZROSA-N | Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1 | C(=C/c1nccc(-c2cn[nH]c2)n1)\c1ccccc1 | 358.022937 | 3.9491 | 43.6 | true | false | false |
Mol3197 | 2461065 | Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1 | emolecules | null | -0.191918 | -0.30103 | null | null | null | SCB-29601251 | KQRUHLRIQGLHOJ-UHFFFAOYSA-N | Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1 | O=C(Nc1ccccc1)c1scnc1-c1ccccc1 | 362.999988 | 4.9514 | 68.01 | true | false | false |
Mol3198 | 5736788 | Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O | emolecules | null | 1.337601 | -0.040959 | null | null | null | SCB-11228191 | MBKWRKQWWBJVNO-UHFFFAOYSA-N | Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O | O=c1[nH]c2nc3n(-c4ccccc4)ccn3c2c(=O)n1Cc1ccccc1 | 415.16444 | 2.50934 | 86.46 | true | false | false |
Mol3199 | 6670067 | NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1 | emolecules | null | -0.284735 | -0.619789 | null | null | null | SCB-80274761 | CXOSMMXWLURFQZ-UHFFFAOYSA-N | NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1 | O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1ccc2ccccc2c1 | 440.184841 | 4.8363 | 101.46 | true | false | false |
Mol3200 | 11480248 | Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1 | emolecules | null | -0.411316 | -0.853872 | null | null | null | SCB-22855556 | GLTIEIIKWGFKOQ-UHFFFAOYSA-N | Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1 | c1ccc(Nc2ncc3ncn(-c4ccccc4)c3n2)cc1 | 337.113902 | 4.14572 | 55.63 | true | false | false |