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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol401 | 197317 | CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21 | emolecules | 1.441208 | 0.825727 | 1.693727 | null | null | 2.461072 | SCB-10838962 | UYPLJSAHKBNXOV-UHFFFAOYSA-N | CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21 | O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1 | 355.237211 | 2.6431 | 54.26 | true | false | false |
Mol402 | 36987134 | CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1 | emolecules | 1.181729 | 0.402058 | 1.837273 | null | null | 2.188841 | SCB-57645587 | BABIMNQXZCCYBA-UHFFFAOYSA-N | CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1 | O=C(NC1CCCCC1)c1cc2ccccc2o1 | 333.139865 | 3.6198 | 59.31 | false | true | false |
Mol403 | LN01297365 | CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1 | labnetworkBB | 2.116382 | 1.780028 | 1.691965 | null | null | 2.720531 | SCB-43592280 | NSQSAUGJQHDYNO-UHFFFAOYSA-N | CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1 | O=C(NCc1cccnc1)c1cc(NC2CCOCC2)cc(-c2ccc(CN3CCOCC3)cc2)c1 | 572.336256 | 5.14696 | 87.16 | false | true | false |
Mol404 | 31928328 | Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1 | emolecules | 0.675687 | -0.082079 | 1.576226 | null | null | 1.02792 | SCB-11399104 | HJOQMJVPFXCEBV-UHFFFAOYSA-N | Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1 | O=C(Nc1cn[nH]c1)c1ccccc1 | 269.077597 | 2.6912 | 46.92 | true | false | false |
Mol405 | 25614421 | CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N | emolecules | 1.59741 | 0.005423 | 1.311754 | null | null | 3.057486 | SCB-92174736 | OCJMMBJINGTUBF-UHFFFAOYSA-N | CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N | c1cnc(NCc2n[nH]c3c2CCCC3)cn1 | 268.143645 | 1.58658 | 81.49 | false | true | false |
Mol406 | 36931863 | COc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)[nH]n1)CC2 | emolecules | 1.800201 | 0.027082 | 1.134814 | null | null | 3.456797 | SCB-87760685 | VBPGCHJTBBHUPH-UHFFFAOYSA-N | COc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)[nH]n1)CC2 | O=C(c1cc(C2CC2)[nH]n1)N1CCc2ccccc2C1 | 297.147727 | 2.4942 | 58.22 | false | true | false |
Mol407 | 1533629 | COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 | emolecules | 1.333266 | 0.261845 | 1.693199 | null | null | 3.17945 | SCB-81143843 | FCQMYUVQLXZZDP-UHFFFAOYSA-N | COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 | O=C(c1ccccc1)c1ccccc1Oc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1 | 420.14337 | 2.0026 | 97.35 | false | true | false |
Mol408 | 32136137 | COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1 | emolecules | 1.109005 | 0.673599 | 1.775974 | null | null | 2.330373 | SCB-49892427 | FWNIEMYHUONPDK-UHFFFAOYSA-N | COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1 | O=C(c1cc(-c2ccccc2)on1)N1CCCNCC1 | 373.163771 | 2.0532 | 85.11 | false | true | false |
Mol409 | 43397821 | Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1 | emolecules | 1.049993 | 0.323142 | 1.5867 | null | null | 2.430891 | SCB-42640716 | PFBQWTJJBNYTOY-UHFFFAOYSA-N | Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1 | O=C(Nc1cc[nH]n1)c1ccccc1 | 296.163711 | 3.37892 | 70.71 | false | true | false |
Mol410 | 30713459 | CC(C)CC(=O)NCC(=O)N1CCCC1 | emolecules | 0.675687 | 0.079042 | 1.788946 | null | null | 1.02792 | SCB-16075585 | NUHYQYPMMPUSOZ-UHFFFAOYSA-N | CC(C)CC(=O)NCC(=O)N1CCCC1 | C1CCNC1 | 212.152478 | 0.7711 | 49.41 | false | true | false |
Mol411 | 36675639 | Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C | emolecules | 0.675687 | 0.115687 | 1.494711 | null | null | 1.02792 | SCB-85013602 | MKTMPSVNSDAAJK-VIFPVBQESA-N | Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C | c1cnnc(N2CCCC2)c1 | 218.116761 | 0.53612 | 73.04 | false | true | false |
Mol412 | LN01303428 | Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 | labnetworkBB | 2.256581 | -0.196354 | 0.11059 | null | null | 2.830243 | SCB-66793547 | SUGVYNSRNKFXQM-XRHWURSXSA-N | Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 | O=C(N[C@@H]1C[C@@H]2CCC1C2)c1cc(-c2ccccc2)n(Cc2ccccc2)n1 | 475.23904 | 6.81324 | 46.92 | false | true | false |
Mol413 | 31612429 | Cc1cccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)c1 | emolecules | 2.481133 | -0.226767 | 1.349278 | null | null | 3.53761 | SCB-10572704 | ZTDLLWNTNRENCG-UHFFFAOYSA-N | Cc1cccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)c1 | c1ccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)cc1 | 355.179696 | 3.92752 | 55.63 | false | true | false |
Mol414 | 313516112 | COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12 | emolecules | 0.977358 | 1.592505 | 1.955976 | null | null | 2.03444 | SCB-61097287 | ZQUSYVORYNBGLG-FQEVSTJZSA-N | COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12 | c1ccc(-c2ccnn2-c2ccnc3ccccc23)cc1 | 522.166998 | 4.9872 | 115.57 | false | true | false |
Mol415 | 12602676 | Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1 | emolecules | 1.743149 | -0.204549 | 1.483587 | null | null | 3.019743 | SCB-47265899 | PLXZZYRPDMAFKU-UHFFFAOYSA-N | Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1 | c1ccc(-c2ccc(CNCC3CCCO3)o2)cc1 | 325.063634 | 4.522 | 34.4 | false | true | false |
Mol416 | 24465856 | O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1 | emolecules | 1.459377 | -0.16889 | 0.380211 | null | null | 2.220213 | SCB-10139811 | ICIPVNOCGSZZKX-UHFFFAOYSA-N | O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1 | O=C(c1ccccc1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 394.10842 | 3.797 | 60.85 | false | true | false |
Mol417 | 43423841 | CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1 | emolecules | 0.675687 | 0.371628 | 1.642465 | null | null | 1.02792 | SCB-22022877 | GSUHSQFUGICHCM-UHFFFAOYSA-N | CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1 | O=C(c1ccc2ccccc2c1)N1CCNCC1 | 341.173942 | 1.3914 | 64.09 | false | true | false |
Mol418 | 139895 | NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1 | emolecules | 2.261786 | 0.687335 | 1.922985 | null | null | 3.134704 | SCB-20574402 | HJKBEJSEUHFXLE-UHFFFAOYSA-N | NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1 | c1ccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)CC2)cc1 | 419.17644 | 4.7122 | 59.22 | true | false | false |
Mol419 | 25000139 | CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1 | emolecules | 1.422031 | 0.786161 | 1.749968 | null | null | 2.117891 | SCB-65067341 | HFQJHCANLSKLIH-UHFFFAOYSA-N | CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1 | O=C(CNC(=O)c1ccccc1)Nc1ccccc1 | 311.107005 | 2.40808 | 73.2 | false | true | false |
Mol420 | 25000719 | CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1 | emolecules | 0.806655 | 0.771515 | 1.008174 | null | null | 1.635906 | SCB-36062579 | NDZGJLVKYWNICO-UHFFFAOYSA-N | CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1 | c1ccc(-c2cc3ncnc(NC4CCNCC4)c3s2)cc1 | 430.046294 | 4.5436 | 58.12 | false | true | false |
Mol421 | 214735 | Cc1cc(NC2CCCC2)nc(C2CCNCC2)n1 | emolecules | 0.675687 | 1.823981 | 1.85382 | null | null | 1.395309 | SCB-22922463 | ZNFCYKJFDBQUCY-UHFFFAOYSA-N | Cc1cc(NC2CCCC2)nc(C2CCNCC2)n1 | c1cc(NC2CCCC2)nc(C2CCNCC2)n1 | 260.200097 | 2.60652 | 49.84 | false | true | false |
Mol422 | 25831727 | COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1 | emolecules | 2.434328 | 0.099821 | 0.357935 | null | null | 2.701906 | SCB-97786648 | LACNBFZKGCXCGA-JCMHNJIXSA-N | COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1 | O=C1C(=CNCc2ccccc2)C=NN1c1ccccc1 | 423.179421 | 3.0333 | 89.46 | false | true | false |
Mol423 | 31901754 | Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1 | emolecules | 1.324817 | 1.567166 | 1.719828 | null | null | 1.844868 | SCB-16830741 | DZFFZWORIGRBKU-UHFFFAOYSA-N | Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1 | O=C(Nc1ccncc1)C1CCN(C(=O)c2cnc3ccccc3c2)CC1 | 388.189926 | 3.73754 | 75.19 | false | true | false |
Mol424 | 49992227 | Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1 | emolecules | 0.675687 | 0.441134 | 1.792252 | null | null | 2.098872 | SCB-42992192 | KKOIILXRMSCIJT-UHFFFAOYSA-N | Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1 | O=C(CN1CCC(c2cn[nH]c2)CC1)N1CCc2sccc2C1 | 344.167082 | 2.2459 | 41.37 | false | true | false |
Mol425 | 18822495 | O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12 | emolecules | 0.675687 | 1.054527 | 1.655138 | null | null | 1.02792 | SCB-10990479 | DJGILJOLONPABY-UHFFFAOYSA-N | O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12 | O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12 | 297.111341 | 1.7124 | 79.37 | false | true | false |
Mol426 | 31858299 | CCc1ccccc1NC(=O)Cn1nc(C)cc1C | emolecules | 1.401934 | -0.145285 | 1.645619 | null | null | 1.977477 | SCB-56224849 | SSZLBCNEBSSMNE-UHFFFAOYSA-N | CCc1ccccc1NC(=O)Cn1nc(C)cc1C | O=C(Cn1cccn1)Nc1ccccc1 | 257.152812 | 2.70104 | 46.92 | true | false | false |
Mol427 | 1422270 | O=C(Cc1ccc(Cl)cc1)NCc1ccncc1 | emolecules | 0.675687 | -0.112388 | 1.712734 | null | null | 1.555361 | SCB-10377257 | TXEUTVDNIJTCPW-UHFFFAOYSA-N | O=C(Cc1ccc(Cl)cc1)NCc1ccncc1 | O=C(Cc1ccccc1)NCc1ccncc1 | 260.071641 | 2.5939 | 41.99 | false | true | false |
Mol428 | 104707925 | CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21 | emolecules | 1.842216 | 0.393729 | 1.288026 | null | null | 2.061022 | SCB-25967215 | FMWVTCZKCXPKFW-UHFFFAOYSA-N | CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21 | O=S(=O)(Nc1ccnc2[nH]cc(-c3ccc4c(c3)NCC4)c12)c1cc[nH]n1 | 450.183795 | 3.8108 | 85.05 | false | true | false |
Mol429 | 24142070 | O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2 | emolecules | 2.378554 | 1.653676 | 1.669038 | null | null | 3.238495 | SCB-33120862 | VJCZOPYDZPBDDK-UHFFFAOYSA-N | O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2 | O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2 | 368.163711 | 3.378 | 59.81 | false | true | false |
Mol430 | 49304907 | Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O | emolecules | 0.675687 | -0.115722 | 1.894925 | null | null | 1.982488 | SCB-65788348 | MZELIVVUZRIGHV-UHFFFAOYSA-N | Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O | O=C(c1ccc(-c2ccccc2)nc1)N1CCCS1(=O)=O | 316.088163 | 2.23272 | 67.34 | false | true | false |
Mol431 | 30748239 | Cc1cccnc1NC(=O)CCn1cnc2ccccc21 | emolecules | 0.675687 | 1.202175 | 1.682145 | null | null | 1.02792 | SCB-17211990 | WPJDCOPKJHSIJM-UHFFFAOYSA-N | Cc1cccnc1NC(=O)CCn1cnc2ccccc21 | O=C(CCn1cnc2ccccc21)Nc1ccccn1 | 280.132411 | 2.76852 | 59.81 | false | true | false |
Mol432 | 35743833 | CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1 | emolecules | 1.058995 | -0.225311 | 1.197005 | null | null | 2.375841 | SCB-80053547 | TURQWZCMPODKKM-UHFFFAOYSA-N | CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1 | c1ccc(CNc2ccccc2)cc1 | 315.118319 | 2.83248 | 56.13 | false | true | false |
Mol433 | 36648529 | CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1 | emolecules | 2.662653 | -0.033353 | 1.569959 | null | null | 3.304633 | SCB-98302554 | CRDKGQHMQZDLBU-UHFFFAOYSA-N | CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1 | O=C(CN1CCCN(c2nccs2)CC1)Nc1ccccc1 | 330.151432 | 2.6824 | 48.47 | true | false | false |
Mol434 | 24888190 | O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | emolecules | 1.426137 | -0.01616 | 1.767823 | null | null | 2.036226 | SCB-92603282 | JYEBQIRVFQBWGM-UHFFFAOYSA-N | O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | O=C1CCCN1c1ccc(CN2CCC(c3noc4ccccc34)CC2)cc1 | 393.185255 | 4.4733 | 49.58 | false | true | false |
Mol435 | 11654209 | Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1 | emolecules | 0.675687 | -0.010669 | 1.797475 | null | null | 1.613704 | SCB-87409342 | FOYCWAQVACSSFY-UHFFFAOYSA-N | Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1 | c1coc(-c2nnc(Cn3cnc4ccccc43)o2)c1 | 343.990888 | 3.4901 | 69.88 | false | true | false |
Mol436 | 29377737 | Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1 | emolecules | 0.675687 | 0.885132 | 1.635283 | null | null | 1.397592 | SCB-67433072 | UVIRKBKVDJARPE-UHFFFAOYSA-N | Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1 | O=C(CCc1cn[nH]c1)Nc1ccnc2ccccc12 | 294.148061 | 2.84802 | 59.81 | false | true | false |
Mol437 | 73008556 | CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1 | emolecules | 1.735774 | 0.473528 | 1.880471 | null | null | 2.379492 | SCB-10913442 | YDPNNJAZYRUWBP-UHFFFAOYSA-N | CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1 | c1noc(C2CCC(NCC3CCCCC3)CC2)n1 | 327.212219 | 4.0733 | 50.95 | false | true | false |
Mol438 | 44563083 | COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 | emolecules | 2.24115 | -0.179893 | 1.770115 | null | null | 3.685873 | SCB-15107997 | DIBYZZDFOLJZJT-UHFFFAOYSA-N | COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 | O=C(c1ccc(-c2ccccc2)o1)N1CCCNCC1 | 362.103335 | 3.5143 | 62.99 | false | true | false |
Mol439 | 32278042 | CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC | emolecules | 0.675687 | 1.451909 | 1.759668 | null | null | 2.562956 | SCB-45640915 | JHDKZFFAIZKUCU-ZRDIBKRKSA-N | CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC | c1ccc2[nH]cnc2c1 | 358.236876 | 3.2393 | 70.39 | true | false | false |
Mol440 | 49883411 | COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1 | emolecules | 1.304577 | -0.182891 | 1.841422 | null | null | 2.420098 | SCB-65915322 | FAWHHQQPSJWREG-UHFFFAOYSA-N | COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1 | c1ccc(CN2CCC(Cc3ncon3)CC2)cc1 | 319.169605 | 2.98042 | 51.39 | false | true | false |
Mol441 | 1556723 | Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1 | emolecules | 0.740205 | 1.492225 | 1.343409 | null | null | 2.214542 | SCB-58082339 | IFTPDDRLOWBJGY-UHFFFAOYSA-N | Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1 | c1ccc(-c2nncn2-c2ccccc2)cc1 | 297.093583 | 3.54544 | 50.94 | true | false | false |
Mol442 | 48210000 | CCN1CCC(Nc2ncnc3c2cnn3C)CC1 | emolecules | 1.802363 | 0.603702 | 1.511482 | null | null | 1.340266 | SCB-40077853 | CGHBTSPSECEDCF-UHFFFAOYSA-N | CCN1CCC(Nc2ncnc3c2cnn3C)CC1 | c1nc(NC2CCNCC2)c2cn[nH]c2n1 | 260.174945 | 1.2595 | 58.87 | true | false | false |
Mol443 | 36950801 | CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O | emolecules | 1.652111 | 0.701398 | 1.704151 | null | null | 2.732929 | SCB-69274785 | NSVABEDHXWSQTO-UHFFFAOYSA-N | CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O | O=C(NCC1CCCC1)Nc1ccccc1N1CCOC1=O | 317.173942 | 3.2971 | 61.88 | false | true | false |
Mol444 | 32272128 | Cc1nccn1CCNC(=O)C(C)(C)C | emolecules | 0.675687 | 0.814325 | 1.418135 | null | null | 1.02792 | SCB-12097468 | SULDOTWPEGTMHA-UHFFFAOYSA-N | Cc1nccn1CCNC(=O)C(C)(C)C | c1c[nH]cn1 | 209.152812 | 1.35382 | 46.92 | true | false | false |
Mol445 | 3409017 | O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1 | emolecules | 2.090864 | -0.247814 | 0.985426 | null | null | 3.289149 | SCB-11575073 | AXIVZGQAOBMNJB-UHFFFAOYSA-N | O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1 | O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1 | 334.131742 | 2.9785 | 60.45 | false | true | false |
Mol446 | 36950373 | CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1 | emolecules | 2.105251 | 0.056857 | 1.839541 | null | null | 2.980318 | SCB-81954662 | JNLADWUIYIFCSH-UHFFFAOYSA-N | CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1 | O=C(NCCc1nccs1)N1CCSCC1 | 313.128254 | 2.7415 | 45.23 | false | true | false |
Mol447 | 43389174 | CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1 | emolecules | 1.193069 | -0.186077 | 1.728191 | null | null | 1.883162 | SCB-38374946 | GVVOTZLPDGOGAP-UHFFFAOYSA-N | CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1 | c1ccc2ncccc2c1 | 268.068177 | 1.8304 | 59.06 | true | false | false |
Mol448 | 31929988 | COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1 | emolecules | 1.786688 | 0.378228 | 1.702861 | null | null | 2.398681 | SCB-11461309 | ITNQTUPAYVTTBH-UHFFFAOYSA-N | COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1 | O=C(CNc1cccc(-c2ccncn2)c1)Nc1ccccc1 | 348.158626 | 3.51122 | 76.14 | true | false | false |
Mol449 | 4498619 | O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1 | emolecules | 1.300117 | 1.029089 | 0.689309 | null | null | 3.468994 | SCB-21391354 | AWBGTNLEGLCLIJ-UHFFFAOYSA-N | O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1 | O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1 | 383.049525 | 4.6841 | 74.85 | true | false | false |
Mol450 | 43127347 | Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21 | emolecules | 2.068119 | -0.215766 | 0.669317 | null | null | 2.838214 | SCB-43826700 | CFSVIMRFRRJRDH-UHFFFAOYSA-N | Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21 | c1cc(-c2ccc3[nH]ncc3c2)c2cc[nH]c2n1 | 248.106196 | 3.1166 | 46.5 | false | true | false |
Mol451 | 6892467 | COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 | emolecules | 1.020858 | 0.605102 | 0.274158 | null | null | 1.872098 | SCB-71123527 | GPCJCAXWZKVQJB-UHFFFAOYSA-N | COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 | c1ccc(COc2ccc(CNc3nnn[nH]3)cc2)cc1 | 423.009765 | 3.8153 | 84.95 | false | true | false |
Mol452 | 31239684 | O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1 | emolecules | 0.675687 | 0.162958 | 1.338257 | null | null | 1.02792 | SCB-85827635 | DZFBYHUKZSRPHU-UHFFFAOYSA-N | O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1 | O=c1c(-c2ccccc2)c(-c2ccncc2)[nH]n1-c1ccccc1 | 365.073118 | 4.6871 | 50.68 | false | true | false |
Mol453 | 36673851 | CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 | emolecules | 0.675687 | -0.075299 | 1.722552 | null | null | 1.650822 | SCB-68778536 | ROBIKHYXHUWQQY-UHFFFAOYSA-N | CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 | c1ccc(-c2noc(C3CCNCC3)n2)cc1 | 300.158626 | 2.6455 | 71.26 | false | true | false |
Mol454 | 44527032 | O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21 | emolecules | 2.032458 | -0.062662 | 0.318063 | null | null | 3.295659 | SCB-84758373 | FWDBASRDQJWGKH-UHFFFAOYSA-N | O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21 | O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2ccccc21 | 375.085304 | 3.9883 | 59.23 | false | true | false |
Mol455 | 32125849 | Cn1ccnc1CCNC(=O)c1cccc2cccnc12 | emolecules | 1.058843 | 0.895702 | 1.618257 | null | null | 2.175721 | SCB-31676008 | XGWVTJMCXASTNE-UHFFFAOYSA-N | Cn1ccnc1CCNC(=O)c1cccc2cccnc12 | O=C(NCCc1ncc[nH]1)c1cccc2cccnc12 | 280.132411 | 1.9408 | 59.81 | false | true | false |
Mol456 | 299971700 | COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | emolecules | 0.675687 | 1.352465 | 1.733037 | null | null | 1.368622 | SCB-95219771 | QUCQEUCGKKTEBI-UHFFFAOYSA-N | COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 | 352.154335 | 3.3848 | 40.8 | false | true | false |
Mol457 | 36262171 | Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21 | emolecules | 1.902482 | 1.355355 | 1.733999 | null | null | 2.652672 | SCB-94152350 | ZPHLQNGHBBMILI-UHFFFAOYSA-N | Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21 | O=C(CCc1cn[nH]c1)N1CCCc2ncccc21 | 298.179361 | 2.34394 | 51.02 | false | true | false |
Mol458 | 32018884 | Nc1nc2ccccc2n1CCCc1ccccc1 | emolecules | 1.125774 | -0.014961 | 1.434569 | null | null | 2.665883 | SCB-32941205 | DLDXZUAAPRACGH-UHFFFAOYSA-N | Nc1nc2ccccc2n1CCCc1ccccc1 | c1ccc(CCCn2cnc3ccccc32)cc1 | 251.142248 | 3.2513 | 43.84 | false | true | false |
Mol459 | 3434817 | Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1 | emolecules | 2.086157 | -0.261875 | 0.786751 | null | null | 3.401049 | SCB-95424166 | BXSGUKHJPPZCBJ-UHFFFAOYSA-N | Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1 | O=C(Cc1coc2ccccc12)NCc1cccs1 | 285.08235 | 3.66162 | 42.24 | false | true | false |
Mol460 | 44505466 | CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1 | emolecules | 1.442182 | 1.576443 | 1.730702 | null | null | 1.907669 | SCB-11604575 | LCYQCOHPQXFMOJ-UHFFFAOYSA-N | CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1 | O=C(C1CCCCC1)N1CCCN(C2CC2)CC1 | 321.241627 | 1.7681 | 52.65 | false | true | false |
Mol461 | 32149349 | O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1 | emolecules | 1.142139 | 1.573194 | 1.7502 | null | null | 2.162878 | SCB-63623126 | WSHYKWTXQQQMNR-UHFFFAOYSA-N | O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1 | O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1 | 347.17461 | 3.263 | 71.01 | false | true | false |
Mol462 | 24970980 | CC(C)CN(c1ncnc2c1cnn2C)C1CC1 | emolecules | 1.703334 | -0.136315 | 1.470851 | null | null | 2.538212 | SCB-29935693 | JGVSMDJCTFKRKK-UHFFFAOYSA-N | CC(C)CN(c1ncnc2c1cnn2C)C1CC1 | c1nc(NC2CC2)c2cn[nH]c2n1 | 245.164046 | 1.9881 | 46.84 | false | true | false |
Mol463 | 150507 | O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 | emolecules | 3.000683 | -0.138185 | 0.653213 | null | null | 3.630252 | SCB-76048485 | ITLAOKCKLUVANR-UHFFFAOYSA-N | O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 | O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | 402.210742 | 5.1503 | 33.2 | false | true | false |
Mol464 | 44424625 | Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1 | emolecules | 1.196038 | 2.089354 | 1.566202 | null | null | 2.732886 | SCB-90490823 | ROISVOQRTRQDHC-UHFFFAOYSA-N | Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1 | c1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1 | 333.15896 | 3.80032 | 61.67 | false | true | false |
Mol465 | 48430874 | CCc1cc(NCc2cccc(OCCOC)c2)ncn1 | emolecules | 0.967642 | -0.082586 | 1.691258 | null | null | 2.169907 | SCB-24712971 | STKSZOWSCMTESP-UHFFFAOYSA-N | CCc1cc(NCc2cccc(OCCOC)c2)ncn1 | c1ccc(CNc2ccncn2)cc1 | 287.163377 | 2.6763 | 56.27 | true | false | false |
Mol466 | 35772359 | Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1 | emolecules | 0.675687 | 0.799502 | 1.642366 | null | null | 2.649663 | SCB-33531498 | ZSHSEMOOGYNASD-UHFFFAOYSA-N | Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1 | c1ccc(CN2CCN(Cc3ncc[nH]3)CC2)cc1 | 313.170274 | 1.74868 | 48.09 | false | true | false |
Mol467 | 43648627 | Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21 | emolecules | 1.017033 | 0.126314 | 1.690993 | null | null | 2.320597 | SCB-11411422 | LLSULJWIHVDBHQ-UHFFFAOYSA-N | Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21 | O=c1[nH]c2ccncc2n1Cc1ccccc1 | 305.097583 | 2.3847 | 49.05 | false | true | false |
Mol468 | 36358730 | CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1 | emolecules | 0.675687 | 0.97517 | 2.052617 | null | null | 1.02792 | SCB-11326646 | UVLSQSCHGFZCEK-CQSZACIVSA-N | CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1 | O=C([C@H]1CCCCN1)N1CCNCC1 | 339.215806 | 1.4667 | 70.16 | false | true | false |
Mol469 | 314102886 | CCOC(=O)CNC(=O)c1ccc(O)cc1O | emolecules | 1.535686 | -0.152155 | 1.559188 | null | null | 2.055921 | SCB-85110797 | VSAYLIPDPHFUBP-UHFFFAOYSA-N | CCOC(=O)CNC(=O)c1ccc(O)cc1O | c1ccccc1 | 239.079373 | 0.3907 | 95.86 | true | false | false |
Mol470 | 36931743 | N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1 | emolecules | 1.030681 | 0.045285 | 1.716588 | null | null | 2.90602 | SCB-11024138 | JGFSNDFJYPCFNV-UHFFFAOYSA-N | N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1 | O=C(C1CCCCC1)N1CCN(Cc2ccccn2)CC1 | 312.195011 | 2.19988 | 60.23 | false | true | false |
Mol471 | 36265861 | N#Cc1cccnc1NCCc1cn2c(n1)CCCC2 | emolecules | 1.059715 | 0.125108 | 1.719497 | null | null | 3.387243 | SCB-40237508 | BXAUSXIQKXVMJT-UHFFFAOYSA-N | N#Cc1cccnc1NCCc1cn2c(n1)CCCC2 | c1ccc(NCCc2cn3c(n2)CCCC3)nc1 | 267.148396 | 2.14068 | 66.53 | true | false | false |
Mol472 | 31878736 | CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1 | emolecules | 0.675687 | -0.247169 | 1.588832 | null | null | 3.697945 | SCB-30097123 | DOWHGGATFKZWGB-UHFFFAOYSA-N | CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1 | O=C(NCc1ccccc1)c1ccc(-n2cccn2)nc1 | 292.132411 | 2.5395 | 51.02 | false | true | false |
Mol473 | 48248900 | O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1 | emolecules | 0.675687 | -0.117156 | 1.70927 | null | null | 1.671108 | SCB-71834162 | XGNBVPXYBQWYPA-UHFFFAOYSA-N | O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1 | O=C(CC1CCN(c2ncccn2)CC1)N1CCOCC1 | 324.135304 | 1.5953 | 58.56 | false | true | false |
Mol474 | 11957669 | Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C | emolecules | 2.357942 | 0.969034 | 1.623146 | null | null | 3.295722 | SCB-50723427 | SRCMYIJFZPPIAA-UHFFFAOYSA-N | Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C | c1cnc(N2CCN(c3nc(CN4CCCCC4)nc4sccc34)CC2)cn1 | 437.236165 | 3.65664 | 61.28 | false | true | false |
Mol475 | 49295738 | Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C | emolecules | 0.675687 | 0.235671 | 1.672375 | null | null | 1.02792 | SCB-27349002 | LPUCJCBMWMUAEF-UHFFFAOYSA-N | Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C | c1ccc2occc2c1 | 275.115758 | 2.59634 | 70.75 | true | false | false |
Mol476 | 32402718 | Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1 | emolecules | 1.022016 | -0.229488 | 1.310906 | null | null | 1.81812 | SCB-88934280 | YNKSJTUOLLRWFE-UHFFFAOYSA-N | Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1 | c1cncc(-c2ccc(-c3ccn[nH]3)cc2)c1 | 235.110947 | 3.44712 | 41.57 | false | true | false |
Mol477 | 48280740 | CN(CC1(O)CCCC1)c1ncccn1 | emolecules | 0.675687 | 0.105518 | 1.513084 | null | null | 2.120001 | SCB-16480948 | QUAZHRAZLVOLHN-UHFFFAOYSA-N | CN(CC1(O)CCCC1)c1ncccn1 | c1cnc(NCC2CCCC2)nc1 | 207.137162 | 1.2179 | 49.25 | true | false | false |
Mol478 | 48755148 | CCNC(=O)C1CN(c2nc(C3CC3)nc3c2CCC3)C1 | emolecules | 0.675687 | 1.370969 | 1.653213 | null | null | 1.299573 | SCB-88317068 | YUPZRFOKCCRHKI-UHFFFAOYSA-N | CCNC(=O)C1CN(c2nc(C3CC3)nc3c2CCC3)C1 | C1Cc2nc(C3CC3)nc(N3CCC3)c2C1 | 286.179361 | 1.415 | 58.12 | false | true | false |
Mol479 | 25614739 | Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1 | emolecules | 0.675687 | 0.102116 | 1.232996 | null | null | 1.307817 | SCB-90525689 | XAFFYDSYNQILAD-UHFFFAOYSA-N | Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1 | c1ccc2c(c1)ccc1nnc(-c3ccn[nH]3)n12 | 263.117095 | 2.59142 | 48.01 | false | true | false |
Mol480 | 30016064 | Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12 | emolecules | 0.909503 | -0.243064 | 1.360215 | null | null | 1.683101 | SCB-31159494 | KWNFBIOFJQPKOT-UHFFFAOYSA-N | Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12 | O=C(Nc1ccc2c(c1)CCO2)c1cnc2[nH]ncc2c1 | 308.127326 | 2.46392 | 69.04 | false | true | false |
Mol481 | 249531 | CN(C)[C@@H]1CN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@H]1O | emolecules | 0.675687 | 0.643131 | 1.741467 | null | null | 2.08192 | SCB-11169029 | IHEBCVRRIRIUGA-ZIAGYGMSSA-N | CN(C)[C@@H]1CN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@H]1O | O=C(c1cc2ccccc2[nH]1)N1CCCC1 | 291.138305 | 1.0539 | 59.57 | false | true | false |
Mol482 | 114695027 | Clc1ccc(NCc2ccoc2)nn1 | emolecules | 0.675687 | -0.226034 | 1.33163 | null | null | 1.02792 | SCB-45931039 | CMGNTJAZLXTBPE-UHFFFAOYSA-N | Clc1ccc(NCc2ccoc2)nn1 | c1cnnc(NCc2ccoc2)c1 | 209.03559 | 2.3351 | 50.95 | false | true | false |
Mol483 | 48355585 | CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1 | emolecules | 1.340741 | -0.114811 | 1.578181 | null | null | 2.42175 | SCB-89290816 | ABWQQNNWXAJUCH-UHFFFAOYSA-N | CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1 | c1cc(C2CC2)n(C2CCCC2)n1 | 291.194677 | 2.5283 | 56.15 | true | false | false |
Mol484 | 93428812 | CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 | emolecules | 0.675687 | 1.709677 | 1.227115 | null | null | 1.173507 | SCB-49153517 | RDONXGFGWSSFMY-UHFFFAOYSA-N | CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 | O=c1[nH]cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c12 | 459.106434 | 4.3657 | 93.19 | false | true | false |
Mol485 | 43657158 | CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1 | emolecules | 0.92557 | 1.218028 | 1.754807 | null | null | 2.079156 | SCB-67778027 | DBHUSDOUWUXPTA-UHFFFAOYSA-N | CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1 | O=C(NCC1CCOCC1)N1CCCCCC1 | 311.257277 | 2.3189 | 44.81 | false | true | false |
Mol486 | 43659306 | CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1 | emolecules | 1.707289 | 0.098776 | 1.743823 | null | null | 2.931719 | SCB-11502011 | OKHCPHAZJIMFSK-UHFFFAOYSA-N | CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1 | c1ccc2c(c1)NCCCN2Cc1ncno1 | 300.158626 | 2.3952 | 62.47 | false | true | false |
Mol487 | 53751074 | Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O | emolecules | 0.675687 | 0.278116 | 1.699404 | null | null | 1.08239 | SCB-11401231 | LCVYMKLDADDCMU-UHFFFAOYSA-N | Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O | O=C1c2ccccc2C(=O)N1Cc1cc[nH]c(=O)c1 | 268.084792 | 1.1815 | 59.38 | false | true | false |
Mol488 | 31966128 | Cc1nc(Cn2ncc3ccccc3c2=O)cs1 | emolecules | 0.675687 | -0.166907 | 1.653888 | null | null | 2.010898 | SCB-63701642 | IQUHRCKHQANEPQ-UHFFFAOYSA-N | Cc1nc(Cn2ncc3ccccc3c2=O)cs1 | O=c1c2ccccc2cnn1Cc1cscn1 | 257.062283 | 2.20972 | 47.78 | false | true | false |
Mol489 | 48759010 | Cc1ncccc1CNc1nnc(C(C)(C)C)s1 | emolecules | 0.675687 | 0.107334 | 1.612042 | null | null | 1.284566 | SCB-17323335 | SVTMUVQVJSXJRJ-UHFFFAOYSA-N | Cc1ncccc1CNc1nnc(C(C)(C)C)s1 | c1cncc(CNc2nncs2)c1 | 262.125218 | 3.15112 | 50.7 | false | true | false |
Mol490 | 36343702 | Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2 | emolecules | 1.926903 | -0.111069 | 1.668386 | null | null | 2.489812 | SCB-39356045 | SRPGITSIWITMRJ-UHFFFAOYSA-N | Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2 | c1ccc2oc(CCCN3CCc4cncnc4C3)nc2c1 | 308.163711 | 2.91712 | 55.05 | false | true | false |
Mol491 | 1321458 | COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1 | emolecules | 1.880036 | 0.41304 | 1.463146 | null | null | 2.714752 | SCB-10490101 | XVOOCQSWCCRVDY-UHFFFAOYSA-N | COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1 | c1ccc(Nc2nc(-c3cnc4ncccn34)cs2)cc1 | 492.920755 | 5.43842 | 64.34 | false | true | false |
Mol492 | 49975856 | Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1 | emolecules | 1.121494 | 0.469292 | 1.50147 | null | null | 2.22909 | SCB-10994454 | AYIRLGRISIAKND-UHFFFAOYSA-N | Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1 | O=C(Nc1ccnn1-c1ccccn1)N1CCCNCC1 | 314.185509 | 1.74512 | 66.29 | false | true | false |
Mol493 | 306342 | O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4 | emolecules | 0.71433 | 0.384047 | 0.982271 | null | null | 1.459543 | SCB-46526188 | KAHRDKXNHIKLLC-UHFFFAOYSA-N | O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4 | O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4 | 357.132471 | 1.6101 | 73.36 | false | true | false |
Mol494 | 13523780 | Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1 | emolecules | 1.009026 | -0.164552 | 0.113943 | null | null | 1.585066 | SCB-66703865 | VBDZRSPQVQKPGI-UHFFFAOYSA-N | Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1 | O=C(Nc1ccc2ncsc2c1)c1cnc(-c2ccccn2)s1 | 366.060903 | 4.68394 | 67.77 | false | true | false |
Mol495 | 56766469 | CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1 | emolecules | 0.675687 | 0.147743 | 1.600537 | null | null | 2.025298 | SCB-13142216 | IJQLFSFNQJVIOZ-UHFFFAOYSA-N | CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1 | O=C(Nc1cnn(C2CCOCC2)c1)c1cccnc1 | 316.153541 | 2.2806 | 78.27 | false | true | false |
Mol496 | 207921 | Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1 | emolecules | 0.675687 | 1.623356 | 1.704922 | null | null | 1.304081 | SCB-52498523 | QHPDUNCGFJTCTQ-UHFFFAOYSA-N | Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1 | c1cc(C2CCN(c3cnccn3)CC2)ncn1 | 271.14331 | 1.66462 | 75.03 | false | true | false |
Mol497 | 36421752 | COc1ccc(-c2c(C)n[nH]c2C)cn1 | emolecules | 0.675687 | -0.168585 | 1.167613 | null | null | 1.717878 | SCB-36442739 | AYAVXBPVGHNFPD-UHFFFAOYSA-N | COc1ccc(-c2c(C)n[nH]c2C)cn1 | c1cncc(-c2cn[nH]c2)c1 | 203.105862 | 2.09714 | 50.8 | false | true | false |
Mol498 | 429280 | CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1 | emolecules | 1.506505 | 1.349036 | 1.691081 | null | null | 2.999621 | SCB-88319795 | WFNNNFOLTKWTQY-CYBMUJFWSA-N | CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1 | c1csc(CN2CCC[C@@H](Cn3nnc4cncnc43)C2)c1 | 372.17323 | 3.024 | 79.96 | false | true | false |
Mol499 | 189882719 | O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2 | emolecules | 1.358297 | 0.398273 | 0.332438 | null | null | 2.675677 | SCB-59538216 | RDDLWMWIRXGSJM-XBXARRHUSA-N | O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2 | O=C(/C=C/c1ccccc1)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2 | 478.061776 | 5.6736 | 49.85 | false | true | false |
Mol500 | 6887028 | Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1 | emolecules | 1.974212 | -0.147307 | 0.800717 | null | null | 2.826105 | SCB-10959741 | ZBCPANWNAQATDZ-UHFFFAOYSA-N | Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1 | c1ccc(-c2csc3ncnc(-n4cccn4)c23)cc1 | 355.065844 | 4.39644 | 69.62 | false | true | false |