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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol3301 | 25015731 | CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cc(C(=O)OC)ccc32)cc1 | emolecules | null | null | -0.080922 | null | null | null | SCB-37209115 | XLHGFRNLVIWHFQ-UHFFFAOYSA-N | CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cc(C(=O)OC)ccc32)cc1 | O=S(=O)(c1ccccc1)N1CCc2ccccc21 | 389.093308 | 2.4013 | 89.98 | true | false | false |
Mol3302 | 13737628 | O=C(CC1CCCC1)NCc1ccncc1 | emolecules | null | null | 1.763278 | null | null | null | SCB-10113724 | FPVIHYRZAYHAGK-UHFFFAOYSA-N | O=C(CC1CCCC1)NCc1ccncc1 | O=C(CC1CCCC1)NCc1ccncc1 | 218.141913 | 2.2781 | 41.99 | true | false | false |
Mol3303 | 11990125 | Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1 | emolecules | null | null | -0.537602 | null | null | null | SCB-73437426 | CYWJDBUGTLLXLZ-UHFFFAOYSA-N | Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1 | O=C(Nc1ccccc1)c1cnn(-c2ccccc2)n1 | 292.132411 | 3.13644 | 59.81 | true | false | false |
Mol3304 | 11847209 | CCOC(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1 | emolecules | null | null | 1.750354 | null | null | null | SCB-82417329 | UWXPVCICVYJLGW-UHFFFAOYSA-N | CCOC(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1 | O=C(Nc1ccccc1)C1CCNCC1 | 290.163043 | 2.80202 | 58.64 | true | false | false |
Mol3305 | 937720 | C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1 | emolecules | null | null | 0.350248 | null | null | null | SCB-83559032 | XNQQMIFWOOPLLU-UHFFFAOYSA-N | C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | 331.087829 | 2.8545 | 63.68 | true | false | false |
Mol3306 | 25015723 | COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 | emolecules | null | null | -0.045757 | null | null | null | SCB-51648961 | HDWLHEQQBLDVTK-UHFFFAOYSA-N | COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 | O=S(=O)(c1ccccc1)N1CCc2ccccc21 | 419.020591 | 3.8968 | 63.68 | true | false | false |
Mol3307 | 17658212 | O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 | emolecules | null | null | -0.086186 | null | null | null | SCB-69251723 | MTOVUZKDJDSYON-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 | O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccccc2)C1 | 388.11471 | 3.5733 | 78.09 | true | false | false |
Mol3308 | 45728237 | Cc1ccc(S(=O)(=O)NC(=O)c2c(C)cc3n2CCn2c(C)ccc2-3)cc1 | emolecules | null | null | 1.519828 | null | null | null | SCB-10937569 | IAOPBUOUPDGHSS-UHFFFAOYSA-N | Cc1ccc(S(=O)(=O)NC(=O)c2c(C)cc3n2CCn2c(C)ccc2-3)cc1 | O=C(NS(=O)(=O)c1ccccc1)c1ccc2n1CCn1cccc1-2 | 383.130363 | 3.01416 | 73.1 | true | false | false |
Mol3309 | 832087 | O=C(O)Cc1nc2ccccc2[nH]1 | emolecules | null | null | 1.002166 | null | null | null | SCB-99292195 | GFTPLFVZKMIYAP-UHFFFAOYSA-N | O=C(O)Cc1nc2ccccc2[nH]1 | c1ccc2[nH]cnc2c1 | 176.058577 | 1.19 | 65.98 | true | false | false |
Mol3310 | 48256995 | Fc1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1 | emolecules | null | null | 1.480582 | null | null | null | SCB-19759061 | AXRMXFILJDQQGI-UHFFFAOYSA-N | Fc1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1 | c1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1 | 301.043359 | 2.7302 | 69.63 | true | false | false |
Mol3311 | 1179152 | CC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 | emolecules | null | null | -0.275724 | null | null | null | SCB-20952953 | CVIUWNNNZFYDOF-UHFFFAOYSA-N | CC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 | O=S(=O)(Nc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)c1ccccc1 | 496.112664 | 4.80696 | 102.31 | true | false | false |
Mol3312 | 38975490 | NCCOc1cccc(C(F)(F)F)n1 | emolecules | null | null | 1.337459 | null | null | null | SCB-55910027 | BCSCHHVCCKWZJP-UHFFFAOYSA-N | NCCOc1cccc(C(F)(F)F)n1 | c1ccncc1 | 206.066698 | 1.4379 | 48.14 | true | false | false |
Mol3313 | 1949866 | N#Cc1c(N)nc(-c2ccccc2)nc1C(F)(F)F | emolecules | null | null | -0.721246 | null | null | null | SCB-74828628 | VKYVHZNDUDCIAZ-UHFFFAOYSA-N | N#Cc1c(N)nc(-c2ccccc2)nc1C(F)(F)F | c1ccc(-c2ncccn2)cc1 | 264.062281 | 2.61628 | 75.59 | true | false | false |
Mol3314 | 104336542 | O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3 | emolecules | null | null | -0.102373 | null | null | null | SCB-12188921 | DIEPFYNZGUUVHD-UHFFFAOYSA-N | O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3 | c1ccc(Cc2ccc3ccc4c(c3n2)CCCC4)cc1 | 367.097521 | 4.7616 | 70.42 | true | false | false |
Mol3315 | 858823 | N#Cc1cnn(-c2ccc(F)cc2)c1N | emolecules | null | null | 1.464788 | null | null | null | SCB-67246586 | SZEJYPAPBGNEMH-UHFFFAOYSA-N | N#Cc1cnn(-c2ccc(F)cc2)c1N | c1ccc(-n2cccn2)cc1 | 202.065474 | 1.46528 | 67.63 | true | false | false |
Mol3316 | 3368117 | N#Cc1ccsc1NC(=O)c1ccccn1 | emolecules | null | null | 0.771587 | null | null | null | SCB-31361436 | XNEHUAKGYXQSBF-UHFFFAOYSA-N | N#Cc1ccsc1NC(=O)c1ccccn1 | O=C(Nc1cccs1)c1ccccn1 | 229.030983 | 2.26708 | 65.78 | true | false | false |
Mol3317 | 48249638 | CN(Cc1sccc1Br)c1nccnc1C#N | emolecules | null | null | 0.929419 | null | null | null | SCB-72855818 | MSUJABHRKLMEKX-UHFFFAOYSA-N | CN(Cc1sccc1Br)c1nccnc1C#N | c1csc(CNc2cnccn2)c1 | 307.973129 | 2.80868 | 52.81 | true | false | false |
Mol3318 | 2943764 | Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)nc1 | emolecules | null | null | -0.744727 | null | null | null | SCB-88868299 | DIRXTHJDRDKNHB-UHFFFAOYSA-N | Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)nc1 | O=C(Nc1ccccn1)c1cc(-c2ccccn2)nc2ccccc12 | 340.132411 | 4.25252 | 67.77 | true | false | false |
Mol3319 | 44786343 | O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1 | emolecules | null | null | -0.39794 | null | null | null | SCB-64651604 | PMJIHLSCWIDGMD-UHFFFAOYSA-N | O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1 | O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1 | 334.077599 | 3.2622 | 44 | true | false | false |
Mol3320 | 25835303 | Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1 | emolecules | null | null | -0.481486 | null | null | null | SCB-63401083 | DRIMSEAQIRGIQD-UHFFFAOYSA-N | Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1 | O=C(O/N=C/c1ccccc1)c1ccc2c(c1)OCCO2 | 312.111007 | 2.24352 | 83.14 | true | false | false |
Mol3321 | 36514544 | Cc1[nH]ncc1-c1nn2c(Cc3ccccc3Cl)nnc2s1 | emolecules | null | null | 0.621176 | null | null | null | SCB-29819825 | JULHBHYABNGJBB-UHFFFAOYSA-N | Cc1[nH]ncc1-c1nn2c(Cc3ccccc3Cl)nnc2s1 | c1ccc(Cc2nnc3sc(-c4cn[nH]c4)nn23)cc1 | 330.045443 | 3.12852 | 71.76 | true | false | false |
Mol3322 | 50577912 | Nc1nc2c(N)ncnc2[nH]1 | emolecules | null | null | 1.25042 | null | null | null | SCB-10904492 | PFUVOLUPRFCPMN-UHFFFAOYSA-N | Nc1nc2c(N)ncnc2[nH]1 | c1ncc2nc[nH]c2n1 | 150.065394 | -0.4827 | 106.5 | true | false | false |
Mol3323 | 25833603 | COc1ccc(C2=N/C(=C/c3cc4ccccc4n3C(C)=O)C(=O)O2)cc1 | emolecules | null | null | 0.369216 | null | null | null | SCB-45096570 | KCNRBVRESKVLBP-LDADJPATSA-N | COc1ccc(C2=N/C(=C/c3cc4ccccc4n3C(C)=O)C(=O)O2)cc1 | O=C1OC(c2ccccc2)=N/C1=C/c1cc2ccccc2[nH]1 | 360.111007 | 3.6545 | 69.89 | true | false | false |
Mol3324 | 35691838 | c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1 | emolecules | null | null | 0.380211 | null | null | null | SCB-11448763 | VWPFKQAWTOCNBP-UHFFFAOYSA-N | c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1 | c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1 | 329.164046 | 3.8901 | 57.7 | true | false | false |
Mol3325 | 24120995 | COc1cc(CC(=O)Nc2ccccc2F)ccc1C | emolecules | null | null | 1.414639 | null | null | null | SCB-59419927 | WAQPBEAKICMECM-UHFFFAOYSA-N | COc1cc(CC(=O)Nc2ccccc2F)ccc1C | O=C(Cc1ccccc1)Nc1ccccc1 | 273.116507 | 3.32392 | 38.33 | true | false | false |
Mol3326 | 3234233 | COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1 | emolecules | null | null | -0.886057 | null | null | null | SCB-60048698 | IYNKGFHSFZKWKD-UHFFFAOYSA-N | COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1 | c1ccc(-c2csc(-n3cccn3)n2)cc1 | 297.068431 | 2.45828 | 89.75 | true | false | false |
Mol3327 | 32442133 | Cc1cc(OCc2cc(C#N)ccc2F)ccc1N | emolecules | null | null | 1.405346 | null | null | null | SCB-61229102 | BMILISMDYGOEKA-UHFFFAOYSA-N | Cc1cc(OCc2cc(C#N)ccc2F)ccc1N | c1ccc(COc2ccccc2)cc1 | 256.101191 | 3.167 | 59.04 | true | false | false |
Mol3328 | 32030346 | Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1 | emolecules | null | null | 1.45591 | null | null | null | SCB-99913725 | QUVDQJMIWJAMAF-UHFFFAOYSA-N | Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1 | c1cnnc(NCc2cncs2)c1 | 273.104816 | 2.36644 | 65.7 | true | false | false |
Mol3329 | 3569751 | CCN(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | emolecules | null | null | 0.146128 | null | null | null | SCB-97835418 | OVKVTYBAUMZLEL-UHFFFAOYSA-N | CCN(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | 329.069734 | 3.9206 | 37.38 | true | false | false |
Mol3330 | 182470570 | O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1 | emolecules | null | null | -0.39794 | null | null | null | SCB-19191379 | QMDLPHOPDKSPAL-UHFFFAOYSA-N | O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1 | O=C(CNC(=O)c1ccccc1)Nc1nc(-c2ccc3ccccc3c2)cs1 | 421.065175 | 4.9852 | 71.09 | true | false | false |
Mol3331 | 44584222 | CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O | emolecules | null | null | 1.601082 | null | null | null | SCB-56206672 | YTAHVQUWVXPAMR-UHFFFAOYSA-N | CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O | O=C(c1cscn1)N1CCS(=O)(=O)CC1 | 274.044584 | 0.7923 | 67.34 | true | false | false |
Mol3332 | 324050048 | CNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3s2)cn1 | emolecules | null | null | -0.657577 | null | null | null | SCB-10503186 | LBCRWMJTAFCLCL-ZUVMSYQZSA-N | CNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3s2)cn1 | C(/C=C/c1nc2ccccc2s1)=C\c1cccnc1 | 309.093583 | 4.1652 | 58.04 | true | false | false |
Mol3333 | 11971114 | COc1cccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)c1 | emolecules | null | null | -0.585027 | null | null | null | SCB-96865794 | FMTSNLFOXKHMSF-UHFFFAOYSA-N | COc1cccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)c1 | c1ccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)cc1 | 350.09498 | 2.8313 | 78.61 | true | false | false |
Mol3334 | 1397911 | NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21 | emolecules | null | null | -0.823909 | null | null | null | SCB-13447785 | GVSRMFMDWQVYLZ-UHFFFAOYSA-N | NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21 | c1ccc2nc3c(nc2c1)[nH]c1ccccc13 | 276.101111 | 2.223 | 73.8 | true | false | false |
Mol3335 | 3087981 | Cc1cc(C)cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1 | emolecules | null | null | -0.013228 | null | null | null | SCB-61948245 | QRSOXYGHZMWQEF-UHFFFAOYSA-N | Cc1cc(C)cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1 | O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1 | 365.137556 | 2.34584 | 90.29 | true | false | false |
Mol3336 | 3512324 | N#Cc1ccccc1OCn1nnc2ccccc2c1=O | emolecules | null | null | -0.187087 | null | null | null | SCB-27520581 | UMSJGCMNDLORIQ-UHFFFAOYSA-N | N#Cc1ccccc1OCn1nnc2ccccc2c1=O | O=c1c2ccccc2nnn1COc1ccccc1 | 278.080376 | 1.69968 | 80.8 | true | false | false |
Mol3337 | 27444778 | Clc1cccc(Nc2ncnc3[nH]ncc23)c1Cl | emolecules | null | null | 0.509874 | null | null | null | SCB-86165256 | QOZCAZDHJWKDOT-UHFFFAOYSA-N | Clc1cccc(Nc2ncnc3[nH]ncc23)c1Cl | c1ccc(Nc2ncnc3[nH]ncc23)cc1 | 279.007851 | 3.4033 | 66.49 | true | false | false |
Mol3338 | 26367355 | N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12 | emolecules | null | null | -0.136677 | null | null | null | SCB-23579013 | IGTWPYCTYJTMPS-YDXUAOLHSA-N | N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12 | N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12 | 295.041548 | 3.14877 | 69.66 | true | false | false |
Mol3339 | 36915020 | CN(C)S(=O)(=O)N(C1CCCC1)C1CC1 | emolecules | null | null | 1.513351 | null | null | null | SCB-21232826 | NCHARJIBQRZVCK-UHFFFAOYSA-N | CN(C)S(=O)(=O)N(C1CCCC1)C1CC1 | C1CCC(NC2CC2)C1 | 232.124549 | 1.1998 | 40.62 | true | false | false |
Mol3340 | 37173809 | O=C(Nc1ccc(F)cc1)[C@H](O)c1ccccc1 | emolecules | null | null | 1.632457 | null | null | null | SCB-42043933 | XWIRNNJTIJTHBA-CYBMUJFWSA-N | O=C(Nc1ccc(F)cc1)[C@H](O)c1ccccc1 | O=C(Cc1ccccc1)Nc1ccccc1 | 245.085207 | 2.4978 | 49.33 | true | false | false |
Mol3341 | 32434924 | CCn1nccc1-c1n[nH]c(=O)n1Cc1ccccc1 | emolecules | null | null | 1.43072 | null | null | null | SCB-67785031 | CZTQHACQBBHSRD-UHFFFAOYSA-N | CCn1nccc1-c1n[nH]c(=O)n1Cc1ccccc1 | O=c1[nH]nc(-c2ccn[nH]2)n1Cc1ccccc1 | 269.12766 | 1.5031 | 68.5 | true | false | false |
Mol3342 | 1512347 | COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 | emolecules | null | null | 0.311754 | null | null | null | SCB-41933125 | XYQRKDDDBCSWIJ-UHFFFAOYSA-N | COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 | O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2[nH]1 | 347.093977 | 1.6864 | 82.33 | true | false | false |
Mol3343 | 316166285 | CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1 | emolecules | null | null | -0.39794 | null | null | null | SCB-24936065 | IDWXJDPPEWUACA-UHFFFAOYSA-N | CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1 | c1ccc2nc(-n3cnc4cc(OCC5COC5)ccc43)ccc2c1 | 493.091926 | 4.2174 | 92.54 | true | false | false |
Mol3344 | 2624418 | COc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2 | emolecules | null | null | -0.455932 | null | null | null | SCB-94149553 | JUVXJZHXGFHBGY-UHFFFAOYSA-N | COc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2 | S=c1[nH]c(-c2ccccc2)nc2c1Cc1ccccc1O2 | 322.077599 | 4.51129 | 47.14 | true | false | false |
Mol3345 | 27042395 | Cc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12 | emolecules | null | null | -0.318759 | null | null | null | SCB-81987126 | AWBSUWKXZROSPH-JZJYNLBNSA-N | Cc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12 | c1ccc(N/N=c2/ccc3ccccc3o2)cc1 | 309.093583 | 3.30322 | 63.55 | true | false | false |
Mol3346 | 5507213 | Cc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2 | emolecules | null | null | -0.481486 | null | null | null | SCB-94012980 | QHWZUPDURLZFQU-UHFFFAOYSA-N | Cc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2 | S=c1[nH]c(-c2ccccc2)nc2c1Cc1ccccc1O2 | 306.082684 | 4.81111 | 37.91 | true | false | false |
Mol3347 | 25833689 | COc1cccc(/C=C2/N=C(c3ccccc3)NC2=O)c1OC | emolecules | null | null | -0.481486 | null | null | null | SCB-10148536 | SOEDURWPVZDXLR-SDNWHVSQSA-N | COc1cccc(/C=C2/N=C(c3ccccc3)NC2=O)c1OC | O=C1NC(c2ccccc2)=N/C1=C/c1ccccc1 | 308.116092 | 2.6213 | 59.92 | true | false | false |
Mol3348 | MCULE-4830768577 | COCC(=O)N1CCN2C(=O)NC[C@H]2C1 | mcule | null | null | 1.584331 | null | null | null | SCB-31887459 | UPVNKMOHZPPMPB-ZETCQYMHSA-N | COCC(=O)N1CCN2C(=O)NC[C@H]2C1 | O=C1NC[C@H]2CNCCN12 | 213.111341 | -1.1312 | 61.88 | true | false | false |
Mol3349 | 23277199 | CC(C)Oc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1 | emolecules | null | null | -0.267606 | null | null | null | SCB-10344909 | WMLHJBFATNEFJA-UHFFFAOYSA-N | CC(C)Oc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1 | O=C(Nc1cccc(-c2nc3cnccc3o2)c1)c1ccccc1 | 373.142641 | 4.9293 | 77.25 | true | false | false |
Mol3350 | 36342988 | CCc1cc2c(N3CCN(Cc4nccn4C)CC3)ncnc2s1 | emolecules | null | null | 1.824451 | null | null | null | SCB-20255275 | JPTKYAHWODRDDJ-UHFFFAOYSA-N | CCc1cc2c(N3CCN(Cc4nccn4C)CC3)ncnc2s1 | c1c[nH]c(CN2CCN(c3ncnc4sccc34)CC2)n1 | 342.162666 | 2.3094 | 50.08 | true | false | false |
Mol3351 | 30500911 | Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccn4)CC3)c2c1C | emolecules | null | null | 0.267172 | null | null | null | SCB-89788915 | ONSKOIJMAOBBRJ-UHFFFAOYSA-N | Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccn4)CC3)c2c1C | O=C(Nc1ccccn1)C1CCN(c2ncnc3sccc23)CC1 | 367.146681 | 3.55824 | 71.01 | true | false | false |
Mol3352 | 46006927 | CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O | emolecules | null | null | 1.822168 | null | null | null | SCB-91493282 | PBLNJFVQMUMOJY-LITQRDKFSA-N | CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O | O=C(Nc1ccccc1)O/N=C1\CCCCO1 | 353.1223 | -0.8338 | 149.71 | true | false | false |
Mol3353 | 31924058 | CNC(=O)c1cc(-c2ccccc2)no1 | emolecules | null | null | 1.567732 | null | null | null | SCB-35487446 | KXCJHWNYZAXLJN-UHFFFAOYSA-N | CNC(=O)c1cc(-c2ccccc2)no1 | c1ccc(-c2ccon2)cc1 | 202.074228 | 1.7012 | 55.13 | true | false | false |
Mol3354 | 3489200 | CCc1cccc(NC(=O)COC(=O)c2cnc(C)cn2)c1 | emolecules | null | null | 1.748963 | null | null | null | SCB-30558579 | OJXYKXNEPWOOOI-UHFFFAOYSA-N | CCc1cccc(NC(=O)COC(=O)c2cnc(C)cn2)c1 | O=C(COC(=O)c1cnccn1)Nc1ccccc1 | 299.126991 | 2.14292 | 81.18 | true | false | false |
Mol3355 | 43273205 | CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1 | emolecules | null | null | 1.643354 | null | null | null | SCB-21901165 | OIPJIRPHORPFFY-UHFFFAOYSA-N | CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1 | C1=CCNC1 | 256.142307 | 1.4491 | 78.87 | true | false | false |
Mol3356 | 49177826 | CN(C)c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1 | emolecules | null | null | -0.091515 | null | null | null | SCB-96912151 | YFBJUFUXMMUYHB-UHFFFAOYSA-N | CN(C)c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1 | c1ccc(-c2cccc(-c3nc[nH]n3)c2)cc1 | 264.137497 | 3.2047 | 44.81 | true | false | false |
Mol3357 | 11839330 | CCn1nnc2cc(C(=O)Nc3cccc(C#N)c3)ccc21 | emolecules | null | null | 0 | null | null | null | SCB-81401570 | WNWARQDUTIDTPV-UHFFFAOYSA-N | CCn1nnc2cc(C(=O)Nc3cccc(C#N)c3)ccc21 | O=C(Nc1ccccc1)c1ccc2[nH]nnc2c1 | 291.11201 | 2.57518 | 83.6 | true | false | false |
Mol3358 | 48297228 | O=C(Nc1ccn(-c2ncccc2Cl)n1)c1csnn1 | emolecules | null | null | 1.454692 | null | null | null | SCB-10205753 | YAZYXKMBJOAFPG-UHFFFAOYSA-N | O=C(Nc1ccn(-c2ncccc2Cl)n1)c1csnn1 | O=C(Nc1ccn(-c2ccccn2)n1)c1csnn1 | 306.009058 | 2.0245 | 85.59 | true | false | false |
Mol3359 | 32103258 | O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1 | emolecules | null | null | 1.628082 | null | null | null | SCB-10730494 | JQKTVQOARXJGHD-UHFFFAOYSA-N | O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1 | O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1 | 368.184841 | 2.5432 | 87.32 | true | false | false |
Mol3360 | 1524222 | COc1ccc(OC)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1 | emolecules | null | null | -0.154902 | null | null | null | SCB-74597245 | PXFBDHZSZSBPND-RAXLEYEMSA-N | COc1ccc(OC)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1 | O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccccc1 | 325.095023 | 2.8015 | 73.86 | true | false | false |
Mol3361 | 35170260 | N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1 | emolecules | null | null | 1.357172 | null | null | null | SCB-46805289 | FSQDAKTTWYZEIB-UHFFFAOYSA-N | N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1 | O=C(Cn1cnnc1)Nc1ccc2ccccc2c1 | 277.09636 | 1.94168 | 83.6 | true | false | false |
Mol3362 | 24877260 | Cc1nc2ccc(C(=O)NCCCN3Cc4ccccc4C3)cc2[nH]1 | emolecules | null | null | 1.71958 | null | null | null | SCB-43051891 | ISVACOXPZUGJCZ-UHFFFAOYSA-N | Cc1nc2ccc(C(=O)NCCCN3Cc4ccccc4C3)cc2[nH]1 | O=C(NCCCN1Cc2ccccc2C1)c1ccc2nc[nH]c2c1 | 334.179361 | 3.00702 | 61.02 | true | false | false |
Mol3363 | 43684064 | CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O | emolecules | null | null | 0.332438 | null | null | null | SCB-58676864 | RVKUNEQBDFCCQQ-UHFFFAOYSA-N | CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O | O=c1[nH]cnc2c1cnn2-c1ccccc1 | 315.078996 | 1.0747 | 106.66 | true | false | false |
Mol3364 | 32176671 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1 | emolecules | null | null | -0.522879 | null | null | null | SCB-48636854 | CVWXJKQAOSCOAB-UHFFFAOYSA-N | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1 | O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon1 | 560.220575 | 5.8565 | 106.16 | true | false | false |
Mol3365 | 50894602 | COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1 | emolecules | null | null | -0.508638 | null | null | null | SCB-53677275 | NBNNDUZYMXBCOX-UHFFFAOYSA-N | COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1 | O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1ccncc1 | 431.130363 | 5.87514 | 73.34 | true | false | false |
Mol3366 | 818580 | Cc1nn(-c2ccccc2)c(C)c1CN | emolecules | null | null | 1.305996 | null | null | null | SCB-42772630 | OBCGZRPPRQGJNF-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(C)c1CN | c1ccc(-n2cccn2)cc1 | 201.126597 | 1.94784 | 43.84 | true | false | false |
Mol3367 | 25830503 | O=C1NC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2 | emolecules | null | null | -0.508638 | null | null | null | SCB-73128896 | ZQUILTIWYULTKI-MDWZMJQESA-N | O=C1NC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2 | O=C1NC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2 | 292.084792 | 2.3328 | 59.92 | true | false | false |
Mol3368 | 474938 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | emolecules | null | null | 1.737987 | null | null | null | SCB-56161921 | OIRDTQYFTABQOQ-UHTZMRCNSA-N | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | c1ncc2ncn([C@H]3CCCO3)c2n1 | 267.096754 | -1.98 | 139.54 | true | false | false |
Mol3369 | 303172990 | N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1 | emolecules | null | null | 1.513218 | null | null | null | SCB-45863792 | JGPYLNFYLAFBTC-UHFFFAOYSA-N | N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1 | c1nc(-c2cnn(C3CNC3)c2)c2cc[nH]c2n1 | 279.123243 | 1.03358 | 95.21 | true | false | false |
Mol3370 | 36642992 | CN(C)C(=O)Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1 | emolecules | null | null | 0.382017 | null | null | null | SCB-76434547 | DDUOHGXWCLOILO-UHFFFAOYSA-N | CN(C)C(=O)Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1 | c1ccc2oc(-c3cscn3)cc2c1 | 320.038626 | 3.8404 | 46.34 | true | false | false |
Mol3371 | 42950490 | Clc1ccc2oc(/C=C/c3csnn3)nc2c1 | emolecules | null | null | -0.721246 | null | null | null | SCB-97670350 | SCWHJADBCRFDAG-DUXPYHPUSA-N | Clc1ccc2oc(/C=C/c3csnn3)nc2c1 | C(=C/c1nc2ccccc2o1)\c1csnn1 | 262.99201 | 3.5031 | 51.81 | true | false | false |
Mol3372 | 1292308 | COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)c1 | emolecules | null | null | 1.255755 | null | null | null | SCB-44822499 | MLDSRMDEOAKFFQ-UHFFFAOYSA-N | COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)c1 | O=C1NC=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)N1 | 396.132136 | 2.7952 | 95.12 | true | false | false |
Mol3373 | 49432284 | Cn1cc(-c2nc(C(F)(F)F)c[nH]2)cn1 | emolecules | null | null | 1.60401 | null | null | null | SCB-98378992 | ATDAAUBHZRNZNZ-UHFFFAOYSA-N | Cn1cc(-c2nc(C(F)(F)F)c[nH]2)cn1 | c1c[nH]c(-c2cn[nH]c2)n1 | 216.062281 | 1.829 | 46.5 | true | false | false |
Mol3374 | 24072398 | O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1 | emolecules | null | null | 0.071882 | null | null | null | SCB-73801207 | AVQFUYQFCQSBKU-UHFFFAOYSA-N | O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1 | O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1 | 301.124883 | 3.3146 | 45.23 | true | false | false |
Mol3375 | 11841372 | C#CCNC(=O)CN1C(=O)c2ccccc2C1=O | emolecules | null | null | 1.589838 | null | null | null | SCB-48005969 | YNZFQFHROVJYRY-UHFFFAOYSA-N | C#CCNC(=O)CN1C(=O)c2ccccc2C1=O | O=C1NC(=O)c2ccccc21 | 242.069142 | 0.032 | 66.48 | true | false | false |
Mol3376 | 526139 | CC(C)(C)OC(=O)N1CCNC(=O)C1 | emolecules | null | null | 1.535167 | null | null | null | SCB-76430957 | FCMLWBBLOASUSO-UHFFFAOYSA-N | CC(C)(C)OC(=O)N1CCNC(=O)C1 | O=C1CNCCN1 | 200.116092 | 0.3533 | 58.64 | true | false | false |
Mol3377 | 36279404 | CCc1nc(COc2ccccc2Br)no1 | emolecules | null | null | 1.341237 | null | null | null | SCB-10046138 | LKGDBZUTBFIEIC-UHFFFAOYSA-N | CCc1nc(COc2ccccc2Br)no1 | c1ccc(OCc2ncon2)cc1 | 282.00039 | 2.9735 | 48.15 | true | false | false |
Mol3378 | 31855143 | O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21 | emolecules | null | null | -0.075721 | null | null | null | SCB-16778561 | AGRJJMHKSWLMPH-UHFFFAOYSA-N | O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21 | O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21 | 289.121512 | 3.2796 | 48.99 | true | false | false |
Mol3379 | 662095 | COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1 | emolecules | null | null | -0.60206 | null | null | null | SCB-89545239 | PHSKGWBKURXITR-UHFFFAOYSA-N | COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1 | c1ccc(-c2oncc2-c2cnn(-c3ccccc3)c2)cc1 | 347.126991 | 4.21692 | 73.31 | true | false | false |
Mol3380 | 48233682 | CCn1cnnc1C1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1 | emolecules | null | null | 1.540955 | null | null | null | SCB-91831900 | QOJOGKSPSZDUKX-UHFFFAOYSA-N | CCn1cnnc1C1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1 | c1ccc(-c2cc3c(N4CCCC(c5nnc[nH]5)C4)ncnc3s2)cc1 | 390.162666 | 4.3537 | 59.73 | true | false | false |
Mol3381 | 31378730 | O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1 | emolecules | null | null | 1.843544 | null | null | null | SCB-50459532 | ANNNJPCOTWASPF-UHFFFAOYSA-N | O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1 | O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1 | 338.163043 | 2.7167 | 53.76 | true | false | false |
Mol3382 | 32126547 | N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1 | emolecules | null | null | 1.585686 | null | null | null | SCB-63129943 | FTTBHTIZXKQWGN-UHFFFAOYSA-N | N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1 | O=C1CC2(CCCC2)C(=O)N1CNC1CC1 | 261.147727 | 1.25118 | 64.41 | true | false | false |
Mol3383 | 594797 | N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1 | emolecules | null | null | 1.628695 | null | null | null | SCB-59071169 | TUCIOBMMDDOEMM-RIYZIHGNSA-N | N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1 | O=C(C=Cc1ccccc1)NCc1ccccc1 | 294.100442 | 2.32118 | 93.35 | true | false | false |
Mol3384 | 3028979 | N#Cc1cccc(NC(=O)C2CCC2)c1 | emolecules | null | null | 1.528402 | null | null | null | SCB-10046230 | VYVJELKCSROAJJ-UHFFFAOYSA-N | N#Cc1cccc(NC(=O)C2CCC2)c1 | O=C(Nc1ccccc1)C1CCC1 | 200.094963 | 2.29688 | 52.89 | true | false | false |
Mol3385 | 366142 | N=C(NC(=O)OCc1ccccc1)c1ccc(CN)cc1 | emolecules | null | null | 1.485863 | null | null | null | SCB-11378220 | RELQNVJWEQKPEA-UHFFFAOYSA-N | N=C(NC(=O)OCc1ccccc1)c1ccc(CN)cc1 | N=C(NC(=O)OCc1ccccc1)c1ccccc1 | 283.132077 | 2.39707 | 88.2 | true | false | false |
Mol3386 | 11845997 | N#Cc1ccc(COc2ccccc2C#N)cc1 | emolecules | null | null | 0.232996 | null | null | null | SCB-11476627 | VEGAPJYKDVBJNH-UHFFFAOYSA-N | N#Cc1ccc(COc2ccccc2C#N)cc1 | c1ccc(COc2ccccc2)cc1 | 234.079313 | 3.00896 | 56.81 | true | false | false |
Mol3387 | 1528442 | O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 | emolecules | null | null | -0.79588 | null | null | null | SCB-70309411 | HGBKLDDZSZTUAY-UHFFFAOYSA-N | O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 | O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 | 367.14331 | 4.3494 | 80.66 | true | false | false |
Mol3388 | 27408698 | Cc1nc(C(=O)NC2CC2)ccc1C#N | emolecules | null | null | 1.558349 | null | null | null | SCB-51993237 | VZXVFRDIAFIJIE-UHFFFAOYSA-N | Cc1nc(C(=O)NC2CC2)ccc1C#N | O=C(NC1CC1)c1ccccn1 | 201.090212 | 1.1539 | 65.78 | true | false | false |
Mol3389 | 31833279 | O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1F | emolecules | null | null | 1.64875 | null | null | null | SCB-20781406 | PTKIXMDLSGONCY-UHFFFAOYSA-N | O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1F | O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1 | 262.111756 | 2.1903 | 49.41 | true | false | false |
Mol3390 | 35755211 | Cc1nnc(N2CCC(CNc3ccc(C#N)cn3)C2)c(C#N)c1C | emolecules | null | null | 0.911158 | null | null | null | SCB-61691580 | WWKKBOOHVBSWOH-UHFFFAOYSA-N | Cc1nnc(N2CCC(CNc3ccc(C#N)cn3)C2)c(C#N)c1C | c1ccc(NCC2CCN(c3cccnn3)C2)nc1 | 333.170194 | 2.1702 | 101.52 | true | false | false |
Mol3391 | 43248621 | CC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1 | emolecules | null | null | 1.493597 | null | null | null | SCB-76593970 | BPBNRRYFRDBEQI-UHFFFAOYSA-N | CC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1 | c1ccc(-c2ccccc2)cc1 | 269.105193 | 2.6879 | 66.4 | true | false | false |
Mol3392 | 25661862 | CC(C)(C)c1noc(COc2ccccc2C#N)n1 | emolecules | null | null | 1.610873 | null | null | null | SCB-40565076 | QJNOYBAMLUWSCE-UHFFFAOYSA-N | CC(C)(C)c1noc(COc2ccccc2C#N)n1 | c1ccc(OCc2ncno2)cc1 | 257.116427 | 2.81778 | 71.94 | true | false | false |
Mol3393 | 43643947 | O=C(Cc1csc(-c2ccc(F)c(F)c2)n1)NCC(F)(F)F | emolecules | null | null | -0.443697 | null | null | null | SCB-95694479 | HCHQAXBDJONDDG-UHFFFAOYSA-N | O=C(Cc1csc(-c2ccc(F)c(F)c2)n1)NCC(F)(F)F | c1ccc(-c2nccs2)cc1 | 336.035575 | 3.3093 | 41.99 | true | false | false |
Mol3394 | 35761475 | Cc1ccnc(NC(=O)CN(C)c2ncnc3sc4c(c23)CCC(C)C4)c1 | emolecules | null | null | 0.588832 | null | null | null | SCB-19663592 | FPNCXBHEYPOOOL-UHFFFAOYSA-N | Cc1ccnc(NC(=O)CN(C)c2ncnc3sc4c(c23)CCC(C)C4)c1 | O=C(CNc1ncnc2sc3c(c12)CCCC3)Nc1ccccn1 | 381.162331 | 3.59442 | 71.01 | true | false | false |
Mol3395 | 2528466 | CCOc1ccccc1NC(=O)C(=O)NCc1ccccc1F | emolecules | null | null | -0.468521 | null | null | null | SCB-77947627 | UESKCWDIQLIPDN-UHFFFAOYSA-N | CCOc1ccccc1NC(=O)C(=O)NCc1ccccc1F | O=C(NCc1ccccc1)C(=O)Nc1ccccc1 | 316.122321 | 2.4793 | 67.43 | true | false | false |
Mol3396 | 3232909 | N#Cc1cnn(-c2nc(-c3ccc(Br)s3)cs2)c1N | emolecules | null | null | 0.278754 | null | null | null | SCB-10151993 | NONKNRCZGOLEKO-UHFFFAOYSA-N | N#Cc1cnn(-c2nc(-c3ccc(Br)s3)cs2)c1N | c1csc(-c2csc(-n3cccn3)n2)c1 | 350.924799 | 3.27368 | 80.52 | true | false | false |
Mol3397 | 49894831 | c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1 | emolecules | null | null | -0.107905 | null | null | null | SCB-10654679 | KFGHFMNAWHCIAL-UHFFFAOYSA-N | c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1 | c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1 | 277.132745 | 2.9036 | 55.63 | true | false | false |
Mol3398 | 31851010 | N#CCc1ccc(NC(=O)C2CC2)cc1 | emolecules | null | null | 1.485011 | null | null | null | SCB-67977601 | MROOSUCJXOJOCR-UHFFFAOYSA-N | N#CCc1ccc(NC(=O)C2CC2)cc1 | O=C(Nc1ccccc1)C1CC1 | 200.094963 | 2.10118 | 52.89 | true | false | false |
Mol3399 | 48258567 | Cc1nnnn1CCCc1ccccc1 | emolecules | null | null | 0.753583 | null | null | null | SCB-17693650 | NSXOSXRCKRDCHL-UHFFFAOYSA-N | Cc1nnnn1CCCc1ccccc1 | c1ccc(CCCn2cnnn2)cc1 | 202.121846 | 1.61432 | 43.6 | true | false | false |
Mol3400 | 49956806 | CC1(C)C(=O)N(Cc2ccc(CO)cc2)C(=O)c2ccccc21 | emolecules | null | null | 1.438701 | null | null | null | SCB-76751154 | NAOMEZJULLBKHT-UHFFFAOYSA-N | CC1(C)C(=O)N(Cc2ccc(CO)cc2)C(=O)c2ccccc21 | O=C1Cc2ccccc2C(=O)N1Cc1ccccc1 | 309.136493 | 2.6391 | 57.61 | true | false | false |