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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol101 | 139303 | CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1 | emolecules | 2.998834 | 0.164554 | null | -0.104025 | 0.142702 | 3.432739 | SCB-87829558 | NNYOJAXCMNGLAI-UHFFFAOYSA-N | CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1 | O=C(C1CC=CCC1)N1CCC(Cc2ccccc2-c2ccccc2)CC1 | 448.252607 | 5.0885 | 40.62 | false | true | false |
Mol102 | 139341 | COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1 | emolecules | 2.172171 | 1.519214 | null | 0.596597 | 1.076968 | 2.75749 | SCB-17444539 | GGBUJOQRXGWBLP-UHFFFAOYSA-N | COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1 | c1ccc(-c2ccccc2CC2CCNCC2)cc1 | 426.231871 | 3.815 | 58.64 | false | true | false |
Mol103 | 29261445 | COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 | emolecules | 1.644123 | -0.413758 | null | -0.356547 | -0.182435 | 2.746921 | SCB-42426205 | MDNWGCQSCGNTKH-UHFFFAOYSA-N | COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 | O=C(NCc1ccccc1)c1cc2cccnc2s1 | 341.119798 | 3.43394 | 77.24 | true | false | false |
Mol104 | 324007832 | C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1 | emolecules | 1.842771 | -0.095595 | null | 0.671265 | 0.850279 | 2.495929 | SCB-51790970 | AAPWEYDMQBLZCQ-HNNXBMFYSA-N | C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1 | c1ccc(NC2CCC2)nc1 | 325.140197 | 2.962 | 54.02 | false | true | false |
Mol105 | 320364216 | Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1 | emolecules | 0.675687 | 1.386464 | null | 0.850401 | 0.581039 | 1.578593 | SCB-67376609 | RQYDQAPLARKISN-UHFFFAOYSA-N | Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1 | O=c1c2ccc(C3CC3)cc2ccn1-c1cccc(-c2ncnc(Nc3cn[nH]c3)n2)c1 | 498.1928 | 3.4108 | 136.77 | false | true | false |
Mol106 | 496510 | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | emolecules | 0.675687 | 2.281583 | null | 0.017451 | -0.20412 | 1.02792 | SCB-73251822 | ZJJXGWJIGJFDTL-UHFFFAOYSA-N | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1 | 445.178375 | 2.07812 | 130.15 | false | true | false |
Mol107 | 393408 | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1 | emolecules | 2.357611 | 0.184537 | null | 1.021603 | 0.918869 | 2.878799 | SCB-14983044 | ZWFDKBAXZVNNBR-UHFFFAOYSA-N | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1 | c1ccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)C2)cc1 | 403.205991 | 4.0685 | 45.23 | true | false | false |
Mol108 | 393424 | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1 | emolecules | 2.44773 | 0.12123 | null | 0.829754 | 0.531096 | 2.9921 | SCB-43444363 | JUHLMJKOEKSRGQ-UHFFFAOYSA-N | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1 | c1ccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)C2)cc1 | 403.205991 | 4.0685 | 45.23 | true | false | false |
Mol109 | 182435411 | CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1 | emolecules | 0.675687 | 0.118767 | null | 2 | 1.923109 | 1.150111 | SCB-39694054 | VVOHMWQMTMDRCE-VIFPVBQESA-N | CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1 | c1ncc(CN2CCCCC2)s1 | 253.124883 | 2.4759 | 45.23 | false | true | false |
Mol110 | 270775 | O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1 | emolecules | 1.804467 | 1.682173 | null | 1.277999 | 1.348967 | 2.602536 | SCB-56859409 | KCNSGYWZOMBPEO-PUZWTLIVSA-N | O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1 | O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3)N2C(=O)c2cccc3ncccc23)N1 | 431.200905 | 4.2585 | 62.3 | false | true | false |
Mol111 | MCULE-3611790330 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | mcule | 1.581927 | 1.457675 | null | 0.106871 | -0.063486 | 2.33936 | SCB-10846191 | FAEKWTJYAYMJKF-QHCPKHFHSA-N | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | O=C(Cc1ccccc1)NCc1ccccc1N1CCCCC1 | 452.267508 | 5.2199 | 78.87 | false | true | false |
Mol112 | 323968411 | CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1 | emolecules | 1.860308 | 0.759773 | null | -0.122629 | 0.275311 | 2.51489 | SCB-27250082 | OKFYOOFXVBCIIP-UHFFFAOYSA-N | CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1 | C(#Cc1ccc2c(c1)N(c1ccncn1)CC2)Cc1nccs1 | 397.076409 | 3.1221 | 88.16 | false | true | false |
Mol113 | 46088801 | COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1 | emolecules | 2.325245 | 0.385071 | null | 1.167051 | 1.251663 | 3.302756 | SCB-16509240 | LSTNLJXYDQMEKI-UHFFFAOYSA-N | COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1 | O=C1CCC(c2ccccc2)(c2ccccc2)CN1Cc1ncno1 | 391.189592 | 3.3672 | 68.46 | false | true | false |
Mol114 | 44392699 | Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2 | emolecules | 0.926497 | 0.526413 | null | 1.323066 | 1.284634 | 1.659203 | SCB-63905087 | LECZXRXHELRVBO-UHFFFAOYSA-N | Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2 | O=C1CC2(CCCCC2)c2c[nH]nc2N1 | 219.137162 | 2.26222 | 57.78 | false | true | false |
Mol115 | 49942166 | Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1 | emolecules | 1.523538 | 0.009096 | null | 0.717254 | -0.172631 | 2.149367 | SCB-96445860 | TYPYVPTWKSTSGB-UHFFFAOYSA-N | Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1 | c1ccc2c(CNc3nnc(-c4ccncc4)o3)coc2c1 | 306.111676 | 3.79832 | 76.98 | false | true | false |
Mol116 | 4768067 | O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 | emolecules | 1.578983 | 1.113887 | null | 1.22256 | 1.091667 | 2.736387 | SCB-19454394 | HBLXNQMPDSMODH-INIZCTEOSA-N | O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 | O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 | 395.130363 | 3.2742 | 79.37 | true | false | false |
Mol117 | 11002413 | C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O | emolecules | 1.867909 | -0.074407 | null | 0.224015 | 0.360404 | 3.033484 | SCB-24088321 | OFSKOWXXMFQSDZ-CQSZACIVSA-N | C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O | O=C(Cn1nc(-c2cccc3ncccc23)oc1=O)N1CCc2ccccc21 | 386.13789 | 3.0293 | 81.23 | false | true | false |
Mol118 | 29371307 | Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 | emolecules | 2.005819 | 0.839066 | null | 0.862608 | 0.780605 | 3.082243 | SCB-19614058 | NVRXTLZYXZNATH-UHFFFAOYSA-N | Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 | c1ncc2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2n1 | 319.154544 | 3.0669 | 98.3 | false | true | false |
Mol119 | 320368312 | O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1 | emolecules | 1.479503 | 0.466764 | null | 0.369958 | 0.847634 | 1.880242 | SCB-30438216 | OYNBEDDKSIPEQC-UHFFFAOYSA-N | O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1 | O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CC2)c1 | 392.104003 | 4.3978 | 83.98 | false | true | false |
Mol120 | 89942274 | CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O | emolecules | 0.675687 | 1.970452 | null | 1.560469 | 1.491418 | 1.915521 | SCB-10101346 | YHYKUSGACIYRML-KRWDZBQOSA-N | CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O | O=C(Nc1cccc(C2CS(=O)(=O)NC=N2)c1)c1ccccn1 | 409.102017 | 1.4172 | 117.75 | false | true | false |
Mol121 | 44550372 | CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1 | emolecules | 1.554695 | 0.717769 | null | 1.573185 | 1.555687 | 2.743158 | SCB-22953901 | YJFDEXZRPWAPAZ-UHFFFAOYSA-N | CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1 | O=C(c1cccnc1N1CCOCC1)N1CCOC(c2ccccc2)C1 | 367.189592 | 2.5204 | 54.9 | false | true | false |
Mol122 | 511449 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | emolecules | 0.675687 | 0.25098 | null | 0.439333 | 0.440122 | 1.02792 | SCB-41419769 | JLRGJRBPOGGCBT-UHFFFAOYSA-N | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | c1ccccc1 | 270.103813 | 1.78302 | 75.27 | true | false | false |
Mol123 | 197915 | Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1 | emolecules | 0.73472 | 1.426522 | null | 1.642247 | 1.632417 | 1.994 | SCB-52337204 | CKBTULRNXJXFLD-UHFFFAOYSA-N | Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1 | O=C(CN1CCCC(c2cc(Nc3cnccn3)ccn2)C1)N1CCCC1 | 380.23246 | 2.72542 | 74.25 | false | true | false |
Mol124 | 198953 | Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1 | emolecules | 1.953649 | 0.172628 | null | 0.180699 | 0.63729 | 2.765264 | SCB-27521559 | MSJREZATNLTQLP-UHFFFAOYSA-N | Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1 | O=C(CN1CCCC(c2cccc(Nc3ccccn3)n2)C1)Nc1nccs1 | 408.17323 | 3.80322 | 83.04 | false | true | false |
Mol125 | 139135 | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1 | emolecules | 2.666524 | 1.39985 | null | 1.041353 | 1.146841 | 3.097607 | SCB-10776453 | OHFKPEOPRKVCGF-UHFFFAOYSA-N | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1 | O=C(c1cn[nH]c1)N1CCC(Cc2ccccc2-c2ccccc2)CC1 | 430.236876 | 3.6404 | 58.44 | false | true | false |
Mol126 | 2566233 | CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1 | emolecules | 1.775385 | 0.528689 | null | 1.159236 | 0.944631 | 2.392746 | SCB-78335175 | CFWGBDXZJKAFDJ-UHFFFAOYSA-N | CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1 | O=C1CC(c2ccccc2)C2=C(CCCC2=O)N1 | 347.052091 | 3.6958 | 46.17 | false | true | false |
Mol127 | 49383448 | CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1 | emolecules | 2.095079 | 1.859839 | null | 1.078638 | 0.915558 | 2.8274 | SCB-79892027 | FHCSBLWRGCOVPT-UHFFFAOYSA-N | CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1 | O=C(Nc1cccnc1)c1cncc(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)n1 | 453.158309 | 1.3092 | 134.41 | false | true | false |
Mol128 | 393410 | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1 | emolecules | 2.649622 | -0.017278 | null | 0.387568 | 0.273696 | 2.747638 | SCB-84948921 | SNZVTWLNSMPCST-UHFFFAOYSA-N | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1 | c1ccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)C2)cc1 | 419.17644 | 4.5828 | 45.23 | true | false | false |
Mol129 | 176509 | Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1 | emolecules | 0.675687 | null | null | 2 | 2 | 1.02792 | SCB-93395450 | GNBFOMOYQRWGKT-UHFFFAOYSA-N | Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1 | c1ccc(C2CCCN2c2ccncn2)nc1 | 326.174276 | 2.84714 | 79.21 | false | true | false |
Mol130 | 535781 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | emolecules | 0.675687 | null | null | 0.969835 | 0.628287 | 1.180527 | SCB-43029004 | RKWGIWYCVPQPMF-UHFFFAOYSA-N | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | c1ccccc1 | 276.033541 | 1.7379 | 75.27 | true | false | false |
Mol131 | 150211 | O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1 | emolecules | 1.881807 | null | null | 1.062131 | 0.953856 | 3.058702 | SCB-36301212 | DCKGEGBVFXDZEI-UHFFFAOYSA-N | O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1 | O=C(CN1CCCC(c2cccc(Cc3ccccc3)n2)C1)N1CCCC1 | 381.221641 | 3.6133 | 36.44 | false | true | false |
Mol132 | 32232846 | COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC | emolecules | 1.342679 | null | null | 0.994317 | 0.650308 | 2.187092 | SCB-93527680 | BNDYIYYKEIXHNK-UHFFFAOYSA-N | COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC | c1ccc(Nc2ncnc3ccccc23)cc1 | 297.111341 | 3.0962 | 76.5 | false | true | false |
Mol133 | 6795908 | Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1 | emolecules | 2.209625 | null | null | -0.37059 | -0.185752 | 3.188084 | SCB-88325683 | FPRULFHDSFKYBV-UHFFFAOYSA-N | Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1 | O=C(NCc1ccccc1)c1cc2cccnc2s1 | 345.070261 | 4.07874 | 68.01 | true | false | false |
Mol134 | 215355 | COCCNC(=O)c1ccnc(C2CCNCC2)c1 | emolecules | 0.675687 | null | null | 2 | 2 | 1.206124 | SCB-43100092 | NULOERHCXMXMIF-UHFFFAOYSA-N | COCCNC(=O)c1ccnc(C2CCNCC2)c1 | c1ccc(C2CCNCC2)nc1 | 263.163377 | 0.9248 | 63.25 | true | false | false |
Mol135 | 28305598 | COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl | emolecules | 0.989895 | null | null | 0.245513 | 0.452093 | 2.123093 | SCB-22092176 | CTEGQKDJTBWFHW-UHFFFAOYSA-N | COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl | O=C(NC1CC1)c1cc2cccnc2s1 | 311.049525 | 2.74112 | 77.24 | false | true | false |
Mol136 | 175109 | CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1 | emolecules | 0.675687 | null | null | 1.98855 | 1.960042 | 1.32842 | SCB-15410871 | TUROHQADRGYFOG-UHFFFAOYSA-N | CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1 | O=C(NCC1CCCO1)c1cncc(C2CCNCC2)n1 | 304.189926 | 1.2425 | 76.14 | false | true | false |
Mol137 | 174073 | Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1 | emolecules | 0.964165 | null | null | 2 | 1.861522 | 2.519928 | SCB-54309692 | ALHWBULBEGQOTD-UHFFFAOYSA-N | Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1 | c1cc(N2CCCC2)nc(C2CCCNC2)n1 | 260.200097 | 2.19442 | 32.26 | false | true | false |
Mol138 | 31507508 | O=C1NCCSc2c1sc1ccc(O)cc21 | emolecules | 1.688642 | null | null | 0.891593 | 1.16468 | 1.978327 | SCB-77154463 | DHUAGGSHTKPOHU-UHFFFAOYSA-N | O=C1NCCSc2c1sc1ccc(O)cc21 | O=C1NCCSc2c1sc1ccccc21 | 251.007471 | 2.4424 | 49.33 | false | true | false |
Mol139 | 170739766 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21 | emolecules | 0.940516 | null | null | 0.427486 | 0.426674 | 2.048927 | SCB-83836852 | MOMCHYGXXYBDCD-UHFFFAOYSA-N | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21 | O=c1cc[nH]c2cc(NC3CCCCC3)ccc12 | 347.16452 | 3.1855 | 97.35 | false | true | false |
Mol140 | 313513564 | CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 | emolecules | 0.894224 | 0.297774 | 1.596927 | null | null | 1.247949 | SCB-10099084 | ONYWALXTZFPKAS-XHCCPWGMSA-N | CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 | c1ccc(-c2ccccc2[C@@H](c2ccccc2)N2CCCCC2)cc1 | 499.213442 | 7.5209 | 40.54 | false | true | false |
Mol141 | 43366900 | Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 | emolecules | 0.675687 | 0.089414 | null | null | null | 1.02792 | SCB-54074689 | YOZBGTLTNGAVFU-UHFFFAOYSA-N | Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 | c1ccc(Oc2ccc3ccncc3c2)cc1 | 352.105922 | 2.85552 | 108.75 | false | true | false |
Mol142 | 44786198 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 | emolecules | 1.317395 | 1.464314 | null | null | null | 1.958473 | SCB-67134415 | RYYNGWLOYLRZLK-RBUKOAKNSA-N | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | c1cc(NC2CCC2)nc(Nc2ccc3c(c2)[C@H]2CC[C@@H]3N2)n1 | 474.199109 | 4.0577 | 99.25 | false | true | false |
Mol143 | 32021190 | O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1 | emolecules | 2.019872 | null | 1.630936 | null | null | 3.144807 | SCB-51524214 | TZUSVWYJQOZPBN-UHFFFAOYSA-N | O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1 | O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1 | 330.140199 | 3.2599 | 50.27 | false | true | false |
Mol144 | Z29433525 | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1 | enamineHTS | 1.528544 | 0.00759 | 0.568202 | null | null | 2.445192 | SCB-46654407 | RRHDQSQLPLOSGU-UHFFFAOYSA-N | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1 | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cccnc1 | 376.979253 | 4.6566 | 64.11 | false | true | false |
Mol145 | 2728688 | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO | emolecules | 1.20287 | 1.945609 | null | null | null | 1.856221 | SCB-59821065 | GJPICJJJRGTNOD-UHFFFAOYSA-N | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO | O=S(=O)(Nc1nc(-c2ncccn2)ncc1Oc1ccccc1)c1ccccc1 | 551.183855 | 4.2039 | 145.65 | false | true | false |
Mol146 | 44384801 | CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 | emolecules | 2.003348 | -0.030142 | null | null | null | 2.800316 | SCB-20504009 | JGCMEBMXRHSZKX-UHFFFAOYSA-N | CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 | c1ccc(-c2cncnc2OCCOc2ncccn2)cc1 | 585.963348 | 3.5727 | 128.22 | false | true | false |
Mol147 | 301048201 | CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1 | emolecules | 1.781253 | 0.455589 | 0.439333 | null | null | 1.407561 | SCB-24839652 | SMJAMOAYGIVKRI-UHFFFAOYSA-N | CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1 | O=C(Nc1cn2cc(-n3ccnc3)ccc2n1)c1ccccc1 | 359.17461 | 4.0698 | 64.22 | false | true | false |
Mol148 | 106928257 | O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1 | emolecules | 0.675687 | 0.370992 | 0.041393 | null | null | 1.598024 | SCB-11338863 | XUKGFHHTSUKORV-UHFFFAOYSA-N | O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1 | O=C(Nc1nc2cccc(NC3CC3)n2n1)c1cccnc1 | 362.110294 | 2.9697 | 84.21 | false | true | false |
Mol149 | 315276693 | COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1 | emolecules | 0.769303 | 0.585699 | 1.660865 | null | null | 2.296617 | SCB-91390206 | YTRKGSFSZXFLJT-UHFFFAOYSA-N | COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1 | c1ccc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)c2)cc1 | 399.20591 | 4.12428 | 64.42 | false | true | false |
Mol150 | LN00130941 | COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O | labnetworkBB | 0.675687 | 1.583412 | null | null | null | 1.02792 | SCB-11333007 | OUJTZYPIHDYQMC-LJQANCHMSA-N | COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O | c1ccc(C(COc2ncccn2)c2ccccc2)cc1 | 378.157957 | 3.51564 | 81.54 | false | true | false |
Mol151 | 50282202 | CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 | emolecules | 0.988068 | 1.595323 | null | null | null | 1.559512 | SCB-12978433 | BGLPECHZZQDNCD-UHFFFAOYSA-N | CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 | c1cc(NC2CC2)nc(Nc2ccc(N3CCNCC3)cc2)n1 | 445.189609 | 1.3651 | 133.55 | false | true | false |
Mol152 | 313091037 | O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1 | emolecules | 0.675687 | 0.61292 | null | null | null | 1.02792 | SCB-62625196 | WAAWETUDFSIYSD-UHFFFAOYSA-N | O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1 | c1ccc(COc2ccc(CN3CCC3)cc2)cc1 | 365.058549 | 4.0888 | 49.77 | false | true | false |
Mol153 | 95696282 | CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F | emolecules | 1.543596 | 1.790315 | 1.729003 | null | null | 2.33827 | SCB-81571717 | JKDGKIBAOAFRPJ-ZBINZKHDSA-N | CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 | O=C1CC[C@@H](COc2nccc3ccccc23)N1 | 361.143784 | 1.5838 | 103.54 | false | true | false |
Mol154 | 89942320 | C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21 | emolecules | 0.675687 | 1.338597 | 1.573742 | null | null | 1.542707 | SCB-30419900 | KNLVLWZENYQYRT-MRXNPFEDSA-N | C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21 | O=C1NC(c2ccncn2)c2ccc(-c3cn[nH]c3)cc21 | 309.102588 | 2.0127 | 83.56 | false | true | false |
Mol155 | 71008775 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | emolecules | 1.113241 | 1.800037 | 1.81124 | null | null | 1.775967 | SCB-39449295 | YIDDLAAKOYYGJG-UHFFFAOYSA-N | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | O=C(Nc1cccc(-c2nnc[nH]2)n1)c1cccc(-n2cnc(C3CC3)c2)c1 | 445.202637 | 4.68392 | 90.52 | false | true | false |
Mol156 | 60180599 | CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1 | emolecules | 0.675687 | 0.07639 | null | null | null | 1.316264 | SCB-63249946 | HWQQDVNGHZIALS-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1 | O=c1c(-n2ccnn2)c[nH]n1-c1ccccn1 | 328.128388 | 1.0966 | 107.69 | false | true | false |
Mol157 | 104336645 | C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 | emolecules | 1.169292 | 1.364447 | 1.66323 | 1.20914 | null | 1.02792 | SCB-27109768 | WNEODWDFDXWOLU-QHCPKHFHSA-N | C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 | O=C1c2cc3c(n2CCN1c1cc(-c2c[nH]c(=O)c(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c2)ccn1)CCC3 | 664.348552 | 3.5742 | 120.99 | false | true | false |
Mol158 | 315272596 | Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F | emolecules | 1.113208 | 0.038996 | 0.4843 | null | null | 1.861122 | SCB-12240245 | IRPVABHDSJVBNZ-UHFFFAOYSA-N | Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F | c1cncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)c1 | 419.193295 | 3.0001 | 69.2 | false | true | false |
Mol159 | 2049195 | NS(=O)(=O)C#Cc1ccccc1 | emolecules | 1.023705 | null | null | null | null | 1.02792 | SCB-85771176 | ZZUZYEMRHCMVTB-UHFFFAOYSA-N | NS(=O)(=O)C#Cc1ccccc1 | c1ccccc1 | 181.019749 | 0.2841 | 60.16 | true | false | false |
Mol160 | 46339059 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 | emolecules | 1.506072 | 0.595869 | 0.579784 | null | null | 2.59168 | SCB-10104190 | KXBDTLQSDKGAEB-UHFFFAOYSA-N | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 | c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1 | 423.170668 | 4.2526 | 97.4 | true | false | false |
Mol161 | 49424084 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1 | emolecules | 1.8226 | 1.121362 | null | -0.403403 | null | 2.508062 | SCB-87941840 | VVLHQJDAUIPZFH-UHFFFAOYSA-N | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1 | c1ccc(Nc2ccnc(Nc3ccc(Oc4ccncc4)cc3)n2)cc1 | 499.176816 | 4.7743 | 130.16 | false | true | false |
Mol162 | 320405235 | C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C | emolecules | 1.897418 | 1.93864 | 1.770115 | 0.838503 | null | 3.308929 | SCB-12482370 | CUABMPOJOBCXJI-UHFFFAOYSA-N | C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C | O=C(Nc1cccc(-c2ccncn2)c1)c1ccc(C2CC2)cc1 | 507.208196 | 4.46532 | 110.44 | false | true | false |
Mol163 | 72972951 | CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 | emolecules | 1.868621 | 1.569956 | null | 0.975868 | null | 2.439157 | SCB-82564816 | WDENQIQQYWYTPO-LJQANCHMSA-N | CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 | O=C(Nc1ccccn1)c1ccc(-c2nc([C@H]3CCCN3)n3ccncc23)cc1 | 465.191323 | 3.3126 | 118.51 | false | true | false |
Mol164 | 317451564 | N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 | emolecules | 0.675687 | 1.518768 | 1.555094 | null | null | 1.833893 | SCB-85871840 | SQFDBQCBXUWICP-HNNXBMFYSA-N | N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 | c1ccc(Oc2ccc(-c3ccn([C@H]4CCCNC4)n3)cc2)cc1 | 438.16158 | 3.41968 | 123.19 | false | true | false |
Mol165 | 313519451 | CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12 | emolecules | 2.357256 | 1.830458 | 1.66096 | 0.681693 | null | 2.901442 | SCB-58620943 | PSTAJIONBVMKLA-UHFFFAOYSA-N | CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12 | c1ccc(-c2cnc3cccnn23)cc1 | 450.124087 | 2.15642 | 108.7 | false | true | false |
Mol166 | 35732653 | Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1 | emolecules | 0.948364 | 1.007718 | 0.770852 | 0.639387 | null | 1.693999 | SCB-75034242 | HPLURAQLZUWSFC-UHFFFAOYSA-N | Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1 | O=C(Nc1ccc2ccccc2n1)c1ccc(-n2cc[nH]c2=O)cc1 | 344.127326 | 3.27452 | 79.78 | false | true | false |
Mol167 | 42768719 | CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1 | emolecules | 0.819281 | 1.300834 | 1.837525 | 1.068761 | null | 2.348908 | SCB-71087254 | DPYTYQFYDLYWHZ-UHFFFAOYSA-N | CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1 | O=C(Nc1ccccc1)N1CCC(Oc2ccccc2)CC1 | 387.134969 | 3.7749 | 70.67 | false | true | false |
Mol168 | 11480017 | COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1 | emolecules | 2.257045 | 0.039292 | 0.672098 | 0.70079 | null | 3.525185 | SCB-10605608 | NWXBRIYZBMNFNP-UHFFFAOYSA-N | COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1 | O=C(COc1ccccc1)Nc1ccccc1N1CCNCC1 | 417.145534 | 3.0346 | 71.11 | true | false | false |
Mol169 | 2057338 | c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1 | emolecules | 1.596179 | -0.17052 | 0.977724 | -0.614394 | null | 3.184624 | SCB-96648650 | BTDKOFMWYIXWST-UHFFFAOYSA-N | c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1 | c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1 | 279.1987 | 5.1197 | 3.24 | false | true | false |
Mol170 | 11480019 | CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1 | emolecules | 2.633232 | null | 1.290035 | 0.256958 | null | 3.553731 | SCB-37640411 | IBPVQHMKZIALCG-UHFFFAOYSA-N | CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1 | O=C(COc1ccccc1)Nc1ccccc1N1CCNCC1 | 421.095997 | 3.6794 | 61.88 | true | false | false |
Mol171 | 1525474 | CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1 | emolecules | 1.946433 | -0.060059 | null | 0.25042 | null | 3.264134 | SCB-66980302 | ZBAUPCSYCKCMEL-UHFFFAOYSA-N | CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1 | O=C(COc1ccccc1)Nc1ccccc1N1CCNCC1 | 401.150619 | 3.4161 | 61.88 | true | false | false |
Mol172 | 44014989 | Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1 | emolecules | 3.02184 | 0.207002 | null | -0.053057 | null | 3.383449 | SCB-39780924 | KHYSVIIQFIPZCM-UHFFFAOYSA-N | Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1 | c1ccc(Oc2ccccc2)cc1 | 389.150619 | 3.39922 | 61.88 | true | false | false |
Mol173 | 5514552 | O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1 | emolecules | 1.653357 | 0.07146 | 1.766115 | null | null | 2.92679 | SCB-15752103 | VUMHUKFLUGQDIF-UHFFFAOYSA-N | O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1 | O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1 | 357.151098 | 3.2728 | 45.67 | false | true | false |
Mol174 | 36571105 | Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1 | emolecules | 2.490769 | -0.135369 | 1.690285 | null | null | 3.434259 | SCB-57799088 | NPLRJFHZIYZAGC-UHFFFAOYSA-N | Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1 | c1ccc(-c2nc(Cn3ccnc3)co2)cc1 | 295.168462 | 4.32664 | 43.85 | false | true | false |
Mol175 | 36427432 | CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1 | emolecules | 1.695254 | -0.337018 | 1.279211 | null | null | 3.575703 | SCB-34249467 | PFIMNXYWZIJWII-UHFFFAOYSA-N | CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1 | c1ccc(-c2ccc3ocnc3c2)cc1 | 283.120843 | 4.0744 | 44.49 | false | true | false |
Mol176 | 73036824 | O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1 | emolecules | 1.076313 | 0.670317 | 1.906874 | null | null | 2.313916 | SCB-77755614 | DPJHEAHXLUFQIG-UHFFFAOYSA-N | O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1 | O=C(C1CCCCC1)N1CCCN(c2ccccc2)CC1 | 320.190006 | 2.4155 | 43.78 | false | true | false |
Mol177 | 32409538 | CCn1ncnc1-c1[nH]cnc1-c1ccccc1 | emolecules | 0.675687 | 0.339381 | 1.362294 | null | null | 1.681621 | SCB-22681818 | JAWVDPZEVOUGNS-UHFFFAOYSA-N | CCn1ncnc1-c1[nH]cnc1-c1ccccc1 | c1ccc(-c2nc[nH]c2-c2ncn[nH]2)cc1 | 239.117095 | 2.3551 | 59.39 | false | true | false |
Mol178 | 31890078 | Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C | emolecules | 1.717054 | -0.196309 | 1.350248 | null | null | 2.970807 | SCB-26447885 | YDQRBNYGAYXCIM-UHFFFAOYSA-N | Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C | c1cnnc(NCCc2ccc3c(c2)OCO3)c1 | 296.127326 | 2.34842 | 80.06 | false | true | false |
Mol179 | 49994071 | Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1 | emolecules | 1.021024 | 0.559751 | 1.517064 | null | null | 1.02792 | SCB-24837978 | ZCIZOOMETHCMJC-UHFFFAOYSA-N | Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1 | c1cn2c(n1)CN(c1ncnc3[nH]ncc13)CC2 | 269.138893 | 0.88842 | 64.66 | false | true | false |
Mol180 | 31930262 | Cc1cc(CN(C)Cc2cscn2)no1 | emolecules | 0.675687 | -0.270256 | 1.457125 | null | null | 1.397001 | SCB-41862528 | XPHOYEVYMKEPSB-UHFFFAOYSA-N | Cc1cc(CN(C)Cc2cscn2)no1 | c1cc(CNCc2cscn2)no1 | 223.077933 | 2.07152 | 42.16 | false | true | false |
Mol181 | 32132063 | Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C | emolecules | 0.977449 | 0.11771 | 1.434569 | null | null | 2.2905 | SCB-86980641 | VSNHROIGKLNPBI-UHFFFAOYSA-N | Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C | O=C(CNC(=O)c1ccoc1)Nc1nc2ccccc2[nH]1 | 346.083268 | 2.49662 | 89.16 | false | true | false |
Mol182 | 13475108 | CCNC(=O)c1ccc(CS(C)(=O)=O)cc1 | emolecules | 0.675687 | 0.419051 | 1.611723 | null | null | 1.31492 | SCB-26894817 | JCRGHRMNIRPPGA-UHFFFAOYSA-N | CCNC(=O)c1ccc(CS(C)(=O)=O)cc1 | c1ccccc1 | 241.077264 | 0.9809 | 63.24 | true | false | false |
Mol183 | 31209008 | c1ccc(-c2noc(NC3CC3)n2)cc1 | emolecules | 1.920139 | -0.092189 | 1.451786 | null | null | 2.2501 | SCB-15335882 | NTPWEESCRMRYGF-UHFFFAOYSA-N | c1ccc(-c2noc(NC3CC3)n2)cc1 | c1ccc(-c2noc(NC3CC3)n2)cc1 | 201.090212 | 2.3109 | 50.95 | false | true | false |
Mol184 | Z224124934 | Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12 | enamineHTS | 0.675687 | 0.931335 | 1.867644 | null | null | 1.02792 | SCB-23539838 | OKHPWDIARTVTSI-UHFFFAOYSA-N | Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12 | O=C(c1cc2cn[nH]c2s1)N1CCC(c2ccccc2)CC1 | 383.130363 | 3.20182 | 75.43 | false | true | false |
Mol185 | 300620222 | CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1 | emolecules | 0.900913 | 1.354911 | 1.891872 | null | null | 2.355369 | SCB-25275325 | YALNUENQHAQXEA-UHFFFAOYSA-N | CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1 | O=C(Nc1ccccc1)OCc1ccc2ccccc2c1 | 421.200156 | 4.5493 | 90.9 | false | true | false |
Mol186 | 33312761 | O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1 | emolecules | 1.06472 | -0.100728 | 1.698622 | null | null | 2.652404 | SCB-17524761 | GNCRZUAKZQUQFV-UHFFFAOYSA-N | O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1 | O=C(NCC1(c2ccccc2)CCOCC1)c1ccccn1 | 314.143056 | 2.6989 | 51.22 | false | true | false |
Mol187 | 1552730 | COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1 | emolecules | 0.675687 | -0.032342 | 1.591065 | null | null | 1.684325 | SCB-98828151 | FMDDCVFNRXGSTR-UHFFFAOYSA-N | COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1 | O=C(CSc1nnc(-c2ccccc2)s1)Nc1ccccc1 | 431.060963 | 3.6513 | 110.64 | false | true | false |
Mol188 | 18877730 | O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O | emolecules | 1.618655 | 0.918286 | 0.385606 | null | null | 2.309415 | SCB-94290339 | GJBRWQLCWXAOFI-UHFFFAOYSA-N | O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O | O=C(CSc1nccn1C1CC1)Nc1ccccc1 | 385.005468 | 3.9538 | 84.22 | false | true | false |
Mol189 | 32093544 | CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1 | emolecules | 0.675687 | 1.40461 | 1.570543 | null | null | 1.02792 | SCB-31308591 | IOUVLXWQTFZGHW-UHFFFAOYSA-N | CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1 | O=C(NCC1CCNCC1)c1ccnc2ccccc12 | 329.190341 | 3.14402 | 45.23 | false | true | false |
Mol190 | 31384184 | COc1ccc(CCC(=O)N2CCCNCC2)cc1 | emolecules | 0.675687 | 0.440999 | 1.552668 | null | null | 1.02792 | SCB-36867125 | LWZMXXWBUPTQIN-UHFFFAOYSA-N | COc1ccc(CCC(=O)N2CCCNCC2)cc1 | O=C(CCc1ccccc1)N1CCCNCC1 | 262.168128 | 1.4497 | 41.57 | false | true | false |
Mol191 | 425680 | Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1 | emolecules | 1.376924 | 0.721394 | 1.826852 | null | null | 2.088444 | SCB-17215607 | GYELMTFAQQOSKZ-UHFFFAOYSA-N | Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1 | O=C(NCCn1ncc(-c2ccno2)c1C1CC1)c1cncs1 | 371.141596 | 3.22726 | 85.84 | false | true | false |
Mol192 | 30400370 | O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1 | emolecules | 2.14249 | -0.057672 | 0.845098 | null | null | 2.105738 | SCB-94995435 | WNZTUWLUFXNECY-UHFFFAOYSA-N | O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1 | O=C(CSc1nc2ncccc2s1)c1ccc(-c2ccccc2)cc1 | 394.044584 | 4.7445 | 83.31 | false | true | false |
Mol193 | 36675429 | C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1 | emolecules | 0.675687 | 1.512232 | 1.562531 | null | null | 1.194764 | SCB-87917918 | ZMIKSBHHNQJNBI-UHFFFAOYSA-N | C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1 | O=C(c1ccccn1)N1CCCNCC1 | 314.174276 | 0.28732 | 65.54 | false | true | false |
Mol194 | 48247380 | CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1 | emolecules | 1.372838 | 0.425504 | 1.682326 | null | null | 2.872878 | SCB-59537861 | RGLRMVKAEZBCAJ-UHFFFAOYSA-N | CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1 | O=C(NCc1cccnc1)N1CCOc2ccccc21 | 312.158626 | 2.2562 | 57.7 | false | true | false |
Mol195 | 32080176 | O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1 | emolecules | 0.675687 | -0.3697 | 1.546543 | null | null | 1.317081 | SCB-30746826 | RKPGSHGQEFFOFS-UHFFFAOYSA-N | O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1 | O=C(NCc1ccccc1)Nc1ccccc1 | 274.111756 | 2.6397 | 61.36 | true | false | false |
Mol196 | 44712587 | CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1 | emolecules | 1.967707 | -0.142466 | 1.62634 | null | null | 3.134907 | SCB-34750666 | NPSWAYZHIHHTBE-UHFFFAOYSA-N | CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1 | O=C(c1ccccc1)N1CC(Oc2ccccc2)C1 | 341.162708 | 3.3874 | 48 | false | true | false |
Mol197 | 29621147 | O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1 | emolecules | 0.764027 | -0.126761 | 1.628389 | null | null | 2.104364 | SCB-67677316 | AAOHTLWOTXQAJJ-UHFFFAOYSA-N | O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1 | O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2)CC1 | 349.153875 | 1.9353 | 74.49 | false | true | false |
Mol198 | 4017382 | COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC | emolecules | 1.805113 | -0.009031 | 1.870813 | null | null | 3.036853 | SCB-79361722 | RCQRSMQKEXWOBN-UHFFFAOYSA-N | COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC | c1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1 | 337.167794 | 4.2961 | 43.63 | false | true | false |
Mol199 | 42907173 | CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1 | emolecules | 1.762206 | 0.726992 | 1.703549 | null | null | 2.938698 | SCB-94402222 | OITIHUPFMSMSCL-UHFFFAOYSA-N | CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1 | C1CCC2(CC1)CNCCN2 | 330.14357 | 2.0861 | 40.62 | false | true | false |
Mol200 | 24501994 | CCCCNC(=O)c1cccc2ncccc12 | emolecules | 0.675687 | -0.199648 | 1.467312 | null | null | 1.446832 | SCB-46305142 | POVGUFJNVCXPKM-UHFFFAOYSA-N | CCCCNC(=O)c1cccc2ncccc12 | c1ccc2ncccc2c1 | 228.126263 | 2.7647 | 41.99 | true | false | false |