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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol3201 | 44466255 | CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1 | emolecules | null | -0.30846 | -0.148742 | null | null | null | SCB-76889405 | PCNJGBMWAZRVEA-UHFFFAOYSA-N | CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1 | O=C(NCCc1ccc2ccccc2c1)Oc1ccccc1 | 333.172879 | 5.2943 | 38.33 | true | false | false |
Mol3202 | 27448904 | Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1 | emolecules | null | -0.516295 | -0.920819 | null | null | null | SCB-53435303 | KGXHAUOSMCAKRQ-UHFFFAOYSA-N | Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1 | c1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1 | 324.149873 | 3.2928 | 66.83 | true | false | false |
Mol3203 | 45753290 | Cc1nnc(-c2ccccc2NCc2ccsc2)o1 | emolecules | null | -0.690711 | -0.031517 | null | null | null | SCB-45618974 | HBYYAHRTLLNSTD-UHFFFAOYSA-N | Cc1nnc(-c2ccccc2NCc2ccsc2)o1 | c1ccc(-c2nnco2)c(NCc2ccsc2)c1 | 271.077933 | 3.71862 | 50.95 | true | false | false |
Mol3204 | 300962268 | Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl | emolecules | null | -0.192678 | -0.568636 | null | null | null | SCB-62019740 | AMXPYZLZXMGJBY-OWOJBTEDSA-N | Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl | C(=C/c1cn(-c2ccccc2)nn1)\c1ccnnc1 | 301.053051 | 3.0202 | 56.49 | true | false | false |
Mol3205 | 32146291 | Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1 | emolecules | null | -0.12344 | -0.017729 | null | null | null | SCB-61737658 | VVAIEOAGIOGKNO-UHFFFAOYSA-N | Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1 | O=C(NC1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1)c1ccno1 | 419.141596 | 4.05352 | 84.15 | true | false | false |
Mol3206 | 5736794 | Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O | emolecules | null | 1.106746 | -0.721246 | null | null | null | SCB-66683720 | SBVDSMBFMAGOMB-UHFFFAOYSA-N | Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O | O=c1[nH]c2nc3n(-c4ccccc4)ccn3c2c(=O)n1Cc1ccccc1 | 435.109817 | 2.85432 | 86.46 | true | false | false |
Mol3207 | 3665537 | Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C | emolecules | null | -0.006231 | -0.585027 | null | null | null | SCB-29682525 | DIRJLFQTIAEAOT-UHFFFAOYSA-N | Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C | O=C(COc1ncnc2sccc12)Nc1ccc2c(c1)OCO2 | 357.078327 | 3.05434 | 82.57 | true | false | false |
Mol3208 | 17107056 | O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2 | emolecules | null | -0.013536 | -0.420216 | null | null | null | SCB-80301060 | GOVIPIKBZFPGNK-UHFFFAOYSA-N | O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2 | O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCCC2 | 354.113506 | 4.3553 | 44.12 | true | false | false |
Mol3209 | 2944765 | COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1 | emolecules | null | -0.318659 | -0.823909 | null | null | null | SCB-10209983 | QHVOCAHLTJJPAP-UHFFFAOYSA-N | COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1 | c1ccc(-c2cc3nnnn3c3ccccc23)cc1 | 276.101111 | 2.9531 | 52.31 | true | false | false |
Mol3210 | 49672228 | CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1 | emolecules | null | -0.355046 | -0.154902 | null | null | null | SCB-86795159 | MLYFMSPWTSVJMT-UHFFFAOYSA-N | CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1 | O=C(c1cncc(-c2ccccc2)n1)N1CCCC1 | 343.169605 | 3.5535 | 55.32 | true | false | false |
Mol3211 | 6666291 | COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 | emolecules | null | -0.285015 | -0.045757 | null | null | null | SCB-10758832 | ZLTKPHGURTUDEZ-UHFFFAOYSA-N | COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 | c1ccc(N2CCN(c3ccccn3)CC2)cc1 | 322.179361 | 2.90532 | 52.39 | true | false | false |
Mol3212 | 1542039 | CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12 | emolecules | null | -1.034437 | -0.853872 | null | null | null | SCB-11470869 | OQVLMDBQJXRUTB-UHFFFAOYSA-N | CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12 | c1ccc(Nc2nc3ccccc3c3nncn23)cc1 | 319.14331 | 3.5921 | 64.34 | true | false | false |
Mol3213 | 205729574 | O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21 | emolecules | null | -0.15684 | 0 | null | null | null | SCB-14413392 | UIYRQMCTGRNUCZ-UHFFFAOYSA-N | O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21 | O=S(=O)(c1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21 | 394.086639 | 2.1081 | 75.63 | true | false | false |
Mol3214 | 24667669 | COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12 | emolecules | null | 0.101841 | -0.568636 | null | null | null | SCB-46195009 | KYNMBRAMVBEQIA-UHFFFAOYSA-N | COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12 | O=C(CSc1ncnc2ccccc12)Nc1ccccc1 | 381.151098 | 4.6667 | 64.11 | true | false | false |
Mol3215 | 43488186 | Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1 | emolecules | null | 1.182515 | -0.522879 | null | null | null | SCB-81612983 | XSSWECVXDUNOLJ-UHFFFAOYSA-N | Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1 | O=C(Cc1cccc2ccccc12)N1CC(c2nc3ccccc3[nH]2)C1 | 355.168462 | 4.19302 | 48.99 | true | false | false |
Mol3216 | 48974948 | Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1 | emolecules | null | -0.358926 | -0.455932 | null | null | null | SCB-74325914 | YJDDGBWVRZRFBG-UHFFFAOYSA-N | Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1 | O=C(Nc1ccccc1)c1scnc1-c1ccccc1 | 328.043712 | 5.02422 | 41.99 | true | false | false |
Mol3217 | 46024440 | C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1 | emolecules | null | 1.542977 | -0.769551 | null | null | null | SCB-78706662 | CGJVMKJGKFEHTL-HSZRJFAPSA-N | C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1 | O=C(Nc1ccccc1)c1cccc(-c2nn([C@@H]3CCCNC3)c3ncncc23)c1 | 523.269573 | 5.10912 | 119.03 | true | false | false |
Mol3218 | 334892 | COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1 | emolecules | null | 0.589221 | -0.522879 | null | null | null | SCB-60880715 | CKMKLWUXZPSLTN-UHFFFAOYSA-N | COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1 | c1ccc(OCCNCc2c(-c3ccccc3)[nH]c3ncccc23)cc1 | 417.205242 | 4.7579 | 59.61 | true | false | false |
Mol3219 | 261265236 | Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1 | emolecules | null | 1.30076 | 1.905256 | null | null | null | SCB-93995200 | SOOLLEBJNGCDOZ-FQEVSTJZSA-N | Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1 | O=S(=O)(Nc1ccc2[nH]ccc2c1)c1ccccc1 | 553.149441 | 4.11102 | 134.57 | true | false | false |
Mol3220 | 11005871 | CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1 | emolecules | null | -0.06892 | -0.356547 | null | null | null | SCB-71297137 | MJMMQBFHLIJXCS-UHFFFAOYSA-N | CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1 | O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 | 406.119857 | 2.4633 | 94.17 | true | false | false |
Mol3221 | 320383153 | CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1 | emolecules | null | 0.876292 | -0.39794 | null | null | null | SCB-85052661 | OODRYGCKJBNEQH-UHFFFAOYSA-N | CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1 | O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)ccnn23)cc1 | 462.274324 | 4.3374 | 92.58 | true | false | false |
Mol3222 | 72972985 | CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 | emolecules | null | 1.39459 | -0.853872 | null | null | null | SCB-97050981 | DYLUUSLLRIQKOE-UHFFFAOYSA-N | CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 | c1ccc(-c2ncnc(Nc3ccncc3)n2)nc1 | 473.139877 | 4.2926 | 108.74 | true | false | false |
Mol3223 | 1498988 | Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O | emolecules | null | -0.07917 | -0.79588 | null | null | null | SCB-10862818 | ZIKUJZHJTUAIIR-UHFFFAOYSA-N | Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O | c1ccc2nc3c(nc2c1)[nH]c1ccccc13 | 290.116761 | 2.53142 | 73.8 | true | false | false |
Mol3224 | 320548501 | CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 | emolecules | null | -0.287353 | -0.187087 | null | null | null | SCB-61698554 | UVZVQXCMVYOLDM-UHFFFAOYSA-N | CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | 303.1293 | 4.0252 | 37.38 | true | false | false |
Mol3225 | 3416569 | Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1 | emolecules | null | -0.102936 | -0.585027 | null | null | null | SCB-30133193 | DLNVTVZZVZGEJC-UHFFFAOYSA-N | Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1 | O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1csc(-c2ccccc2)n1 | 369.114712 | 3.35192 | 70.58 | true | false | false |
Mol3226 | 32785616 | CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1 | emolecules | null | -0.128858 | -0.69897 | null | null | null | SCB-29786923 | NXESDLFFFIHWEW-UHFFFAOYSA-N | CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1 | O=c1[nH]ccn2nc(-c3ccccc3)cc12 | 283.132077 | 2.8685 | 59.39 | true | false | false |
Mol3227 | 1542057 | c1ccc(CNc2nn3nnnc3c3ccccc23)cc1 | emolecules | null | -0.204819 | -1 | null | null | null | SCB-18740914 | PFJOYJQSCAEIRS-UHFFFAOYSA-N | c1ccc(CNc2nn3nnnc3c3ccccc23)cc1 | c1ccc(CNc2nn3nnnc3c3ccccc23)cc1 | 276.112344 | 2.2846 | 68 | true | false | false |
Mol3228 | 1512339 | COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 | emolecules | null | 1.310814 | 1.193125 | null | null | null | SCB-62689844 | IBKXWNBAJLDICD-UHFFFAOYSA-N | COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 | O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2[nH]1 | 375.088892 | 1.4644 | 99.4 | true | false | false |
Mol3229 | 43371947 | CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1 | emolecules | null | 0.806111 | -0.431798 | null | null | null | SCB-30360060 | GCECLPQXERJNBV-UHFFFAOYSA-N | CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1 | O=C(Nc1cccc2c1CCNC2)c1ccccc1 | 348.094392 | 2.3957 | 66.48 | true | false | false |
Mol3230 | 25002955 | Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1 | emolecules | null | -0.142431 | -0.522879 | null | null | null | SCB-38035217 | AHKFEEOQERHKIM-UHFFFAOYSA-N | Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1 | O=C(Nc1ccon1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 | 369.168856 | 3.61372 | 76.83 | true | false | false |
Mol3231 | 48750876 | COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1 | emolecules | null | -0.167038 | 1.502427 | null | null | null | SCB-17670513 | KTCRRXULPYPECJ-KBPBESRZSA-N | COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1 | C(#Cc1ccccc1)CN1CCCC1 | 293.081871 | 1.2997 | 49.77 | true | false | false |
Mol3232 | 23998591 | Cc1ccsc1C(=O)Nc1nc2ccccc2s1 | emolecules | null | -0.866757 | -0.537602 | null | null | null | SCB-55572535 | MXNSKRJJRCPKLM-UHFFFAOYSA-N | Cc1ccsc1C(=O)Nc1nc2ccccc2s1 | O=C(Nc1nc2ccccc2s1)c1cccs1 | 274.023455 | 3.91852 | 41.99 | true | false | false |
Mol3233 | 36334458 | CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1 | emolecules | null | 1.618257 | -0.69897 | null | null | null | SCB-56232894 | HMSYMNLIKJUNOK-UHFFFAOYSA-N | CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1 | O=C(c1ccccc1)N1CCNCc2ccccc21 | 337.179027 | 3.1273 | 52.65 | true | false | false |
Mol3234 | 48297162 | C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1 | emolecules | null | -0.522136 | -0.207608 | null | null | null | SCB-73090426 | NXVUTOOWTYOLTM-UHFFFAOYSA-N | C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1 | C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1 | 302.221895 | 2.4265 | 57.18 | true | false | false |
Mol3235 | 11001656 | Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1 | emolecules | null | -0.350151 | -0.431798 | null | null | null | SCB-52318408 | ZFGHPCCIJMAFEC-UHFFFAOYSA-N | Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1 | O=C(Nc1ccc(-c2ccco2)cc1)c1ncoc1-c1ccccc1 | 344.116092 | 5.16232 | 68.27 | true | false | false |
Mol3236 | 312262 | CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1 | emolecules | null | -0.033308 | -0.408935 | null | null | null | SCB-66705343 | RDDSHQNXWAFYPP-UHFFFAOYSA-N | CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1 | O=C(Cn1c(=O)n(-c2ccccc2)c2ncncc21)c1ccccc1 | 449.149932 | 2.41022 | 122.1 | true | false | false |
Mol3237 | 3330721 | CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 | emolecules | null | -0.157922 | -0.431798 | null | null | null | SCB-95469881 | RFYGCDKCNHLIGL-UHFFFAOYSA-N | CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 | c1nc(-c2ccc(C3CCCCC3)cc2)cs1 | 346.117355 | 5.1593 | 41.99 | true | false | false |
Mol3238 | 36304724 | Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1 | emolecules | null | -0.186995 | -0.455932 | null | null | null | SCB-10189995 | RBBBEXXKRZAJEI-UHFFFAOYSA-N | Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1 | c1ccc(CNc2cccc3c2CCNC3)cc1 | 330.140199 | 2.92482 | 49.41 | true | false | false |
Mol3239 | 1516596 | Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1 | emolecules | null | -0.299636 | -0.161151 | null | null | null | SCB-36291333 | IOQFUVOSIWJDOG-UHFFFAOYSA-N | Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1 | O=C(COC(=O)c1ccnc2ccccc12)c1ccccc1 | 321.100108 | 3.28852 | 76.49 | true | false | false |
Mol3240 | 1548090 | COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2C)c1 | emolecules | null | -0.195766 | -0.721246 | null | null | null | SCB-75238845 | OHNVSLFZVNZGBY-UHFFFAOYSA-N | COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2C)c1 | O=C(Nc1ccccc1)c1cn(-c2ccccc2)n[nH+]1 | 354.132805 | 1.0399 | 92.32 | true | false | false |
Mol3241 | 14371708 | CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | emolecules | null | -0.338498 | -0.657577 | null | null | null | SCB-36642850 | KBVAKUYVTPZFPR-UHFFFAOYSA-N | CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | c1ccc(-c2ccn(-c3ccccc3)n2)cc1 | 305.152812 | 3.6775 | 46.92 | true | false | false |
Mol3242 | 134495 | O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1 | emolecules | null | 1.270983 | -0.09691 | null | null | null | SCB-75326112 | VLZAYRPAOSNUBO-UHFFFAOYSA-N | O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1 | O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1 | 419.19574 | 2.7352 | 98.02 | true | false | false |
Mol3243 | 30270890 | Oc1ccc(-c2noc(C3CC3)n2)cc1 | emolecules | null | -0.171569 | 1.689753 | null | null | null | SCB-18858635 | HNSHSGHQGRLQRJ-UHFFFAOYSA-N | Oc1ccc(-c2noc(C3CC3)n2)cc1 | c1ccc(-c2noc(C3CC3)n2)cc1 | 202.074228 | 2.3196 | 59.15 | true | false | false |
Mol3244 | 8049874 | c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1 | emolecules | null | -0.590332 | -0.537602 | null | null | null | SCB-29293356 | QNNMAJVEWBHAAS-UHFFFAOYSA-N | c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1 | c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1 | 274.110613 | 4.2951 | 37.91 | true | false | false |
Mol3245 | 43021928 | CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1 | emolecules | null | -0.337785 | -0.431798 | null | null | null | SCB-14900041 | UCIJXYNNGRYGEN-UHFFFAOYSA-N | CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1 | O=C(NCCc1cccs1)c1cc(-c2ccccc2)n[nH]1 | 369.151098 | 4.2896 | 67.01 | true | false | false |
Mol3246 | 33339030 | O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1 | emolecules | null | -0.325279 | -0.744727 | null | null | null | SCB-14151114 | NVTKTJVKWRYJCV-UHFFFAOYSA-N | O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1 | O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1 | 340.132411 | 3.7714 | 59.81 | true | false | false |
Mol3247 | 1557473 | COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1 | emolecules | null | 0.218374 | -0.552842 | null | null | null | SCB-36307930 | RBFFPBYCMFSVOH-UHFFFAOYSA-N | COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1 | c1ccc(-n2cnnc2COc2cccc3ccccc23)cc1 | 393.114712 | 4.3054 | 58.4 | true | false | false |
Mol3248 | 44113727 | Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1 | emolecules | null | 0.183366 | -0.420216 | null | null | null | SCB-63643396 | FLHKAMXOKHOZLZ-UHFFFAOYSA-N | Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1 | O=C(Cc1ccccc1)NCc1cccc(C(=O)Nc2ccccc2)c1 | 358.168128 | 4.10622 | 58.2 | true | false | false |
Mol3249 | 16154631 | O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl | emolecules | null | -0.157518 | -0.431798 | null | null | null | SCB-42308522 | WFQICQKIAOXQJW-UHFFFAOYSA-N | O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl | O=c1c(=O)n(-c2ccccc2)ccn1Cc1ccccc1 | 348.047712 | 2.9791 | 44 | true | false | false |
Mol3250 | 30569846 | Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1 | emolecules | null | -0.173561 | -0.455932 | null | null | null | SCB-42271258 | TUBYXRVPZRIUSP-UHFFFAOYSA-N | Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1 | O=c1c(=O)n(-c2ccccc2)ccn1Cc1ccccc1 | 328.102334 | 2.63412 | 44 | true | false | false |
Mol3251 | 29665183 | COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1 | emolecules | null | -0.313073 | -0.853872 | null | null | null | SCB-15819092 | ULHFBMGWJQXZDZ-UHFFFAOYSA-N | COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1 | c1ccc(-c2nnn(Cc3cccc4cccnc34)n2)cc1 | 335.118238 | 3.0843 | 65.72 | true | false | false |
Mol3252 | 3030747 | CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1 | emolecules | null | 0.342814 | -0.346787 | null | null | null | SCB-68132891 | YELQNULSABLCKC-UHFFFAOYSA-N | CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1 | O=C(CSc1cccc[nH+]1)Nc1ccc(Oc2ccccc2)cc1 | 422.166414 | 5.5307 | 65.27 | true | false | false |
Mol3253 | 44811297 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | emolecules | null | 1.340109 | -0.522879 | null | null | null | SCB-64036362 | DKZYXHCYPUVGAF-JCNLHEQBSA-N | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | c1ccc(-c2ccc3nccc(NC4CCCCC4)c3n2)cc1 | 486.158931 | 6.0441 | 78.35 | true | false | false |
Mol3254 | 55540581 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1 | emolecules | null | 1.2104 | -0.69897 | null | null | null | SCB-51744739 | LNMRSSIMGCDUTP-UHFFFAOYSA-N | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1 | O=C(NCc1ccccc1Oc1ccc2[nH]ncc2c1)Nc1ccnn1-c1ccccc1 | 556.259817 | 6.07332 | 106.23 | true | false | false |
Mol3255 | 3476517 | O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1 | emolecules | null | -0.303503 | -0.677781 | null | null | null | SCB-20677748 | PJYHJZDWJFYBKS-UHFFFAOYSA-N | O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1 | O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1 | 287.109233 | 3.7239 | 54.88 | true | false | false |
Mol3256 | 1557497 | COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1 | emolecules | null | 0.029897 | -0.585027 | null | null | null | SCB-17571687 | DYGIFWVRKPKARU-UHFFFAOYSA-N | COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1 | c1ccc(-n2cnnc2COc2cccc3ccccc23)cc1 | 363.104148 | 4.2968 | 49.17 | true | false | false |
Mol3257 | 1487936 | N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2 | emolecules | null | -0.039758 | -0.657577 | null | null | null | SCB-54613321 | GPDUTYLELGTSPG-UHFFFAOYSA-N | N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2 | c1cncc(CSc2ccc3c(n2)CCCCCC3)c1 | 309.129969 | 4.29958 | 49.57 | true | false | false |
Mol3258 | 44466340 | N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1 | emolecules | null | 1.628258 | -0.283997 | null | null | null | SCB-31924692 | ZTYHZMAZUWOXNC-UHFFFAOYSA-N | N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1 | c1cc(-c2ccc(OCC3CC3)cc2)ccn1 | 379.110296 | 2.44036 | 138.81 | true | false | false |
Mol3259 | 37153210 | Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1 | emolecules | null | -0.037331 | -0.119186 | null | null | null | SCB-57797112 | IVUGFMLRJOCGAS-UHFFFAOYSA-N | Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1 | c1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccncn4)cc3)c3ccccc23)c1 | 503.152829 | 6.63682 | 111.73 | true | false | false |
Mol3260 | 194299 | CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 | emolecules | null | 0.486973 | -0.823909 | null | null | null | SCB-56791862 | PWPZCOPBAMNALO-UHFFFAOYSA-N | CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 | c1ccc(CNc2n[nH]c3nc(C4CCNCC4)ccc23)cc1 | 432.174373 | 2.6949 | 94.22 | true | false | false |
Mol3261 | 205729567 | Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21 | emolecules | null | -0.140626 | -0.508638 | null | null | null | SCB-10680632 | PSYCDMBWXXOLDA-UHFFFAOYSA-N | Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21 | O=S(=O)(c1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21 | 392.13184 | 1.90222 | 75.63 | true | false | false |
Mol3262 | 2200204 | CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1 | emolecules | null | null | 1.073718 | null | null | null | SCB-11253895 | MFZZXCBIYVFULT-UHFFFAOYSA-N | CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1 | O=C(COc1ccccc1)Nc1nc2ccccc2[nH]1 | 295.132077 | 3.359 | 67.01 | true | false | false |
Mol3263 | 31954911 | CS(=O)(=O)Cc1cc(-c2ccccc2)on1 | emolecules | null | null | 1.496099 | null | null | null | SCB-79960178 | QOIPDSBILRLDDJ-UHFFFAOYSA-N | CS(=O)(=O)Cc1cc(-c2ccccc2)on1 | c1ccc(-c2ccno2)cc1 | 237.045964 | 1.8862 | 60.17 | true | false | false |
Mol3264 | 3613222 | Cc1ccc(C)c(CN2C(=O)C(=O)N(CC(C)C)C2=O)c1 | emolecules | null | null | 0.243038 | null | null | null | SCB-93167892 | JQXAIXUWWWEXHW-UHFFFAOYSA-N | Cc1ccc(C)c(CN2C(=O)C(=O)N(CC(C)C)C2=O)c1 | O=C1NC(=O)N(Cc2ccccc2)C1=O | 288.147393 | 2.25024 | 57.69 | true | false | false |
Mol3265 | Z346231396 | COCc1cccc(NC(=O)c2cn(C)c3ccccc23)c1 | enamineHTS | null | null | 0.569374 | null | null | null | SCB-10716491 | HSVBVKGETRWTJX-UHFFFAOYSA-N | COCc1cccc(NC(=O)c2cn(C)c3ccccc23)c1 | O=C(Nc1ccccc1)c1c[nH]c2ccccc12 | 294.136828 | 3.577 | 43.26 | true | false | false |
Mol3266 | 2081733 | O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1 | emolecules | null | null | -0.30103 | null | null | null | SCB-98186720 | GMFPFCORNBJKPX-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1 | O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1 | 313.121512 | 4.4822 | 57.78 | true | false | false |
Mol3267 | 3021139 | N#Cc1c(N2CCCC2)oc2nc3ccccc3nc12 | emolecules | null | null | -0.522879 | null | null | null | SCB-46831138 | AODCXXLNCJHSPT-UHFFFAOYSA-N | N#Cc1c(N2CCCC2)oc2nc3ccccc3nc12 | c1ccc2nc3oc(N4CCCC4)cc3nc2c1 | 264.101111 | 2.84788 | 65.95 | true | false | false |
Mol3268 | 37757000 | NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | emolecules | null | null | 2.154576 | null | null | null | SCB-84608747 | ICRDMZYPPUUQDP-UHFFFAOYSA-N | NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | O=c1[nH]c2ccccc2[nH]1 | 220.096026 | 0.1435 | 103.77 | true | false | false |
Mol3269 | 300145762 | NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | emolecules | null | null | 2.018076 | null | null | null | SCB-14790512 | VRPBYMLDIVHQOX-UHFFFAOYSA-N | NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | O=c1[nH]c2ccccc2[nH]1 | 206.080376 | -0.2466 | 103.77 | true | false | false |
Mol3270 | 24501728 | Cc1nnc(NC(C2CC2)C2CC2)c(C#N)c1C | emolecules | null | null | 0.877371 | null | null | null | SCB-44268593 | SPTBSGORRJLBBI-UHFFFAOYSA-N | Cc1nnc(NC(C2CC2)C2CC2)c(C#N)c1C | c1cnnc(NC(C2CC2)C2CC2)c1 | 242.153147 | 2.56562 | 61.6 | true | false | false |
Mol3271 | 32155293 | Cc1ccnc(NC(=O)C2CCN(CCc3cccs3)CC2)c1 | emolecules | null | null | 1.81644 | null | null | null | SCB-64271237 | OZDHQXAWLAGVMI-UHFFFAOYSA-N | Cc1ccnc(NC(=O)C2CCN(CCc3cccs3)CC2)c1 | O=C(Nc1ccccn1)C1CCN(CCc2cccs2)CC1 | 329.156183 | 3.34472 | 45.23 | true | false | false |
Mol3272 | 32126559 | c1cncc(-c2ccnn2CN2CCOCC2)c1 | emolecules | null | null | 1.239049 | null | null | null | SCB-11179804 | QIFDEGOIAPGFKZ-UHFFFAOYSA-N | c1cncc(-c2ccnn2CN2CCOCC2)c1 | c1cncc(-c2ccnn2CN2CCOCC2)c1 | 244.132411 | 1.2348 | 43.18 | true | false | false |
Mol3273 | 479721 | Brc1cnc2ccccc2c1 | emolecules | null | null | -0.033858 | null | null | null | SCB-67248001 | ZGIKWINFUGEQEO-UHFFFAOYSA-N | Brc1cnc2ccccc2c1 | c1ccc2ncccc2c1 | 206.968361 | 2.9973 | 12.89 | true | false | false |
Mol3274 | Z1513845811 | COc1cc(/C=C/c2nccc(C#N)n2)ccc1F | enamineHTS | null | null | 0.514548 | null | null | null | SCB-60607291 | KBCOBMMVVCHETL-HWKANZROSA-N | COc1cc(/C=C/c2nccc(C#N)n2)ccc1F | C(=C/c1ncccn1)\c1ccccc1 | 255.08079 | 2.66638 | 58.8 | true | false | false |
Mol3275 | 901372 | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | emolecules | null | null | 0.565257 | null | null | null | SCB-74569606 | IYIKLHRQXLHMJQ-UHFFFAOYSA-N | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | O=C(c1ccccc1)c1coc2ccccc12 | 645.02369 | 6.9362 | 42.68 | true | false | false |
Mol3276 | 49325161 | Cc1cnc(CS(=O)(=O)C2CCCC2)cn1 | emolecules | null | null | 1.558709 | null | null | null | SCB-33324263 | ZXCPBNUYGTYNKO-UHFFFAOYSA-N | Cc1cnc(CS(=O)(=O)C2CCCC2)cn1 | O=S(=O)(Cc1cnccn1)C1CCCC1 | 240.093249 | 1.64242 | 59.92 | true | false | false |
Mol3277 | 32103274 | Cc1cccc2c(=O)n(CCC(=O)Nc3cc(C4CC4)n[nH]3)cnc12 | emolecules | null | null | 0.91698 | null | null | null | SCB-58971446 | LOECHBHGNLYTMM-UHFFFAOYSA-N | Cc1cccc2c(=O)n(CCC(=O)Nc3cc(C4CC4)n[nH]3)cnc12 | O=C(CCn1cnc2ccccc2c1=O)Nc1cc(C2CC2)n[nH]1 | 337.153875 | 2.33422 | 92.67 | true | false | false |
Mol3278 | 4260356 | CCn1c(=O)c2cc(OC)c(OC)cc2n(Cc2ccc(Cl)cc2)c1=O | emolecules | null | null | -0.39794 | null | null | null | SCB-80761642 | VYKGTFIEQYUYGK-UHFFFAOYSA-N | CCn1c(=O)c2cc(OC)c(OC)cc2n(Cc2ccc(Cl)cc2)c1=O | O=c1[nH]c(=O)n(Cc2ccccc2)c2ccccc12 | 374.103335 | 2.902 | 62.46 | true | false | false |
Mol3279 | LN01342050 | CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1 | labnetworkBB | null | null | 0.923762 | null | null | null | SCB-20717431 | BQNHHYZMVCQLJG-VHXPQNKSSA-N | CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1 | O=C1Nc2ccccc2/C1=C(/Nc1ccccc1)c1ccccc1 | 426.205576 | 4.0403 | 73.47 | true | false | false |
Mol3280 | 32106376 | CCc1cc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)[nH]n1 | emolecules | null | null | 1.199481 | null | null | null | SCB-97794494 | RYOJTNTUQDHSTD-UHFFFAOYSA-N | CCc1cc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)[nH]n1 | O=C(Cc1cnc2ncnn2c1)Nc1ccn[nH]1 | 345.137179 | 1.92974 | 100.86 | true | false | false |
Mol3281 | 49945650 | N#Cc1ncn(Cc2ncc(-c3ccccc3)s2)c1C#N | emolecules | null | null | 1.647872 | null | null | null | SCB-69244165 | QGKBTRSZTDLSSA-UHFFFAOYSA-N | N#Cc1ncn(Cc2ncc(-c3ccccc3)s2)c1C#N | c1ccc(-c2cnc(Cn3ccnc3)s2)cc1 | 291.057866 | 2.79826 | 78.29 | true | false | false |
Mol3282 | 32099136 | CC(C)c1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)[nH]n1 | emolecules | null | null | 0.813581 | null | null | null | SCB-91082082 | KVXZCIUQYBTPCX-UHFFFAOYSA-N | CC(C)c1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)[nH]n1 | O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccn[nH]1 | 337.153875 | 2.3955 | 92.67 | true | false | false |
Mol3283 | 2096217 | O=C(Nc1nc2ccccc2[nH]1)C1CCCO1 | emolecules | null | null | 1.550228 | null | null | null | SCB-26300375 | BDVDXSBDBPVXCS-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)C1CCCO1 | O=C(Nc1nc2ccccc2[nH]1)C1CCCO1 | 231.100777 | 1.6804 | 67.01 | true | false | false |
Mol3284 | 5771094 | Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1 | emolecules | null | null | -0.30103 | null | null | null | SCB-26253582 | DEYIFUQOYUCCGQ-QNGOZBTKSA-N | Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1 | O=C1NN=C(Nc2ccccc2)/C1=N/Nc1ccccc1 | 341.104338 | 3.31392 | 69.09 | true | false | false |
Mol3285 | 2946884 | O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3 | emolecules | null | null | 1.180699 | null | null | null | SCB-11086886 | RCEMQBSAGQMBNC-UHFFFAOYSA-N | O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3 | O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3 | 322.077599 | 3.2345 | 54.34 | true | false | false |
Mol3286 | 27420474 | Cn1ccnc1COc1ccc(CO)cc1 | emolecules | null | null | 1.758761 | null | null | null | SCB-26723977 | OESXAOYFSFVFKU-UHFFFAOYSA-N | Cn1ccnc1COc1ccc(CO)cc1 | c1ccc(OCc2ncc[nH]2)cc1 | 218.105528 | 1.4914 | 47.28 | true | false | false |
Mol3287 | 16166902 | CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O | emolecules | null | null | -0.30103 | null | null | null | SCB-80095353 | ICIKIFRWZKPOER-UHFFFAOYSA-N | CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O | O=c1[nH]c(=O)c2c(nc3n2CCN3c2ccccc2)[nH]1 | 339.169525 | 1.68514 | 65.06 | true | false | false |
Mol3288 | 5846657 | C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | emolecules | null | null | 1.789581 | null | null | null | SCB-79810036 | LOUPRKONTZGTKE-VOMFEXJBSA-N | C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | c1ccc2c(C[C@@H]3CC4CCN3CC4)ccnc2c1 | 324.183778 | 3.1732 | 45.59 | true | false | false |
Mol3289 | 11015002 | CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C(=O)O)cc2)c1 | emolecules | null | null | 1.904607 | null | null | null | SCB-11285814 | YUBPAHCSVBEIQI-UHFFFAOYSA-N | CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C(=O)O)cc2)c1 | O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)cs1 | 416.050064 | 3.5237 | 103.78 | true | false | false |
Mol3290 | 36965686 | Cc1noc2ncc(-c3nnc(CC(C)(C)C)o3)cc12 | emolecules | null | null | 1.575996 | null | null | null | SCB-93083433 | CASLRTXDFAFUGU-UHFFFAOYSA-N | Cc1noc2ncc(-c3nnc(CC(C)(C)C)o3)cc12 | c1nnc(-c2cnc3oncc3c2)o1 | 272.127326 | 3.16982 | 77.84 | true | false | false |
Mol3291 | 31839366 | CCOc1ncccc1C(=O)Nc1sccc1C#N | emolecules | null | null | 0.053078 | null | null | null | SCB-78774269 | DEDLQQFAGFJWCA-UHFFFAOYSA-N | CCOc1ncccc1C(=O)Nc1sccc1C#N | O=C(Nc1cccs1)c1cccnc1 | 273.057198 | 2.66578 | 75.01 | true | false | false |
Mol3292 | 594916 | Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1 | emolecules | null | null | -0.154902 | null | null | null | SCB-96043059 | FUSNMLFNXJSCDI-UHFFFAOYSA-N | Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1 | S=C(Nc1ccccc1)Oc1ccc2ccccc2c1 | 307.103085 | 4.94832 | 12.47 | true | false | false |
Mol3293 | 42854702 | COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 | emolecules | null | null | -0.045757 | null | null | null | SCB-70205269 | DTYWJKSSUANMHD-UHFFFAOYSA-N | COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 | c1ccc(N2CCN(CCn3ncc4c3ncn3nc(-c5ccco5)nc43)CC2)cc1 | 503.239336 | 2.1636 | 125 | true | false | false |
Mol3294 | 43242453 | CNc1cc(CC2CCNCC2)ncn1 | emolecules | null | null | 1.486005 | null | null | null | SCB-50112048 | YWUKMFKVXXSZKG-UHFFFAOYSA-N | CNc1cc(CC2CCNCC2)ncn1 | c1cc(CC2CCNCC2)ncn1 | 206.153147 | 1.0604 | 49.84 | true | false | false |
Mol3295 | 44847961 | CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO)C2 | emolecules | null | null | -0.091515 | null | null | null | SCB-92794647 | FCWUGFDEMJLPMH-HXUWFJFHSA-N | CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO)C2 | c1ccc2c(c1)CCCC2 | 333.266779 | 3.3766 | 66.48 | true | false | false |
Mol3296 | 1524202 | CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O | emolecules | null | null | -0.180456 | null | null | null | SCB-97996193 | CYZKUXVEDYZLTN-QBFSEMIESA-N | CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O | O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccccc1 | 309.100108 | 3.183 | 64.63 | true | false | false |
Mol3297 | 300053766 | CCN(CC)CCCNc1c2c(nc3ccccc13)CCC2 | emolecules | null | null | 1.405688 | null | null | null | SCB-11082877 | VDVPBZNQTQOKSK-UHFFFAOYSA-N | CCN(CC)CCCNc1c2c(nc3ccccc13)CCC2 | c1ccc2nc3c(cc2c1)CCC3 | 297.220498 | 3.8673 | 28.16 | true | false | false |
Mol3298 | 29637253 | O=C(NCC(F)(F)F)c1ccncc1 | emolecules | null | null | 1.487138 | null | null | null | SCB-80654235 | HWMPMAKIJQPFAN-UHFFFAOYSA-N | O=C(NCC(F)(F)F)c1ccncc1 | c1ccncc1 | 204.051048 | 1.3737 | 41.99 | true | false | false |
Mol3299 | 13503486 | O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1 | emolecules | null | null | 1.149835 | null | null | null | SCB-22880373 | QAFBNKXGFVBHGB-UHFFFAOYSA-N | O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1 | O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1 | 358.168128 | 3.8255 | 49.41 | true | false | false |
Mol3300 | 49383805 | O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1 | emolecules | null | null | -0.004365 | null | null | null | SCB-96761339 | RULHMXBFJFDUQW-XKZIYDEJSA-N | O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1 | O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1 | 463.088972 | 5.3394 | 83.91 | true | false | false |