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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol1 | 317714313 | CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12 | emolecules | 0.675687 | 1.493167 | 0.089905 | 0.991226 | 0.518514 | 1.392169 | SCB-10336762 | YITUGUNLCGLOII-GXTWGEPZSA-N | CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12 | O=C(NC1CC1)c1cnc2ccc(Nc3cccn(-c4ccccn4)c3=O)nn12 | 434.1615 | 1.9007 | 118.24 | false | true | false |
Mol2 | 324056965 | CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1 | emolecules | 0.675687 | 1.04078 | 0.550228 | 0.099681 | 0.268344 | 1.02792 | SCB-27895102 | QPGKFAVCLFYJMW-UHFFFAOYSA-N | CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1 | O=C(Nc1ccc2n[nH]cc2c1)c1ccccn1 | 418.181647 | 4.1809 | 89.27 | true | false | false |
Mol3 | 304005766 | CN(c1ncc(F)cn1)[C@H]1CCCNC1 | emolecules | 0.675687 | -0.358806 | null | 2 | 2 | 1.02792 | SCB-50360591 | CYOVWTVZQCOKKK-VIFPVBQESA-N | CN(c1ncc(F)cn1)[C@H]1CCCNC1 | c1cnc(N[C@H]2CCCNC2)nc1 | 210.128075 | 0.8039 | 41.05 | false | true | false |
Mol4 | 194963090 | CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O | emolecules | 0.675687 | 1.026662 | 1.657056 | -1.158015 | -1.403403 | 1.02792 | SCB-28741779 | BYWYWLKBKIJAAJ-UHFFFAOYSA-N | CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O | c1ccc(-c2cncc(-c3ccccc3)c2)cc1 | 382.10842 | 4.8932 | 85.44 | false | true | false |
Mol5 | 324059015 | CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1 | emolecules | 0.99638 | 1.010597 | null | 1.015611 | 1.092264 | 1.629093 | SCB-47470328 | NWFPCWIBSBZRGV-UHFFFAOYSA-N | CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1 | O=C(Nc1ccc2n[nH]cc2c1)c1ccccn1 | 450.187875 | 4.0908 | 100.27 | true | false | false |
Mol6 | 316230505 | CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1 | emolecules | 1.397349 | 0.860626 | 1.033424 | 0.163857 | -0.639533 | 2.376374 | SCB-95139334 | VJPPLCNBDLZIFG-ZDUSSCGKSA-N | CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1 | c1cc(N2CCCCC2)c2cc[nH]c2c1 | 370.180504 | 2.13104 | 91.22 | false | true | false |
Mol7 | 299985775 | CC(C)NCC(O)COc1cccc2ccccc12 | emolecules | 1.327232 | -0.162401 | null | null | 1.347759 | 3.318276 | SCB-10138830 | AQHHHDLHHXJYJD-UHFFFAOYSA-N | CC(C)NCC(O)COc1cccc2ccccc12 | c1ccc2ccccc2c1 | 259.157229 | 2.5775 | 41.49 | false | true | false |
Mol8 | 538570 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | emolecules | 1.458063 | 2.091561 | null | -0.917215 | -0.943095 | 2.728062 | SCB-79958157 | ZNNLBTZKUZBEKO-UHFFFAOYSA-N | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1 | 493.14382 | 3.6417 | 113.6 | false | true | false |
Mol9 | EN300-97039 | C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | enamineBB_pmc | 2.7565 | 0.72516 | 0.93399 | 0.62603 | -0.35853 | 3.2433 | SCB-93100736 | XYFPWWZEPKGCCK-GOSISDBHSA-N | C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | c1ccc(Oc2ccc(-c3nn([C@@H]4CCCNC4)c4ncncc34)cc2)cc1 | 440.196074 | 4.2173 | 99.16 | true | false | false |
Mol10 | 44811418 | CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 | emolecules | 1.630824 | 1.301829 | null | -1.384078 | -0.504456 | 3.192741 | SCB-19802481 | GKHIVNAUVKXIIY-UHFFFAOYSA-N | CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 | c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)cc1 | 452.196074 | 4.8201 | 104.82 | false | true | false |
Mol11 | 43216036 | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | emolecules | 0.675687 | 2.305351 | null | 1.378598 | 2 | 1.283686 | SCB-36222105 | XUZMWHLSFXCVMG-UHFFFAOYSA-N | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | c1nc(-c2cnn(C3CNC3)c2)c2cc[nH]c2n1 | 371.116444 | 1.09568 | 120.56 | true | false | false |
Mol12 | 2171363 | COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1 | emolecules | 1.1983 | 0.097723 | 1.75161 | 1.729799 | 1.626077 | 2.138776 | SCB-22989225 | XCBHYDPDIJQQGM-UHFFFAOYSA-N | COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1 | O=S(=O)(c1ccccc1)N1CCC(N2CCCCC2)CC1 | 352.182064 | 2.5802 | 49.85 | false | true | false |
Mol13 | 36366966 | CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21 | emolecules | 2.004111 | 0.891865 | null | -0.449772 | -0.325139 | 2.365561 | SCB-88019231 | YOVNFNXUCOWYSG-UHFFFAOYSA-N | CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21 | O=C(Nc1cccc(Oc2cc3[nH]c(-c4cnon4)nc3cn2)c1)c1ccc(OCCN2CCOCC2)cc1 | 570.233916 | 3.839 | 155.68 | false | true | false |
Mol14 | 50283346 | CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1 | emolecules | 1.884824 | 0.799893 | null | null | -0.055517 | 2.160424 | SCB-90195756 | RJCWBNBKOKFWNY-IDPLTSGASA-N | CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | O=C1C=CC2C3=CC(=O)[C@H]4C(CCC5CCCC[C@H]54)C3CC[C@H]2C1 | 554.332 | 6.72978 | 87.03 | false | true | false |
Mol15 | 44811754 | Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12 | emolecules | 1.155882 | 0.402661 | null | -1.221849 | -0.686133 | 2.238814 | SCB-29458829 | NRSGWEVTVGZDFC-UHFFFAOYSA-N | Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12 | c1cc(Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)ncn1 | 402.080743 | 4.71102 | 101.74 | false | true | false |
Mol16 | 300112437 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | emolecules | 1.564145 | 1.868345 | 1.818226 | 1.730984 | 1.61514 | 2.212515 | SCB-65608694 | ACRHBAYQBXXRTO-OAQYLSRUSA-N | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | O=C1Cc2ccccc2CCN1CCCNC[C@H]1Cc2ccccc21 | 468.262422 | 3.31 | 60.47 | false | true | false |
Mol17 | 48544545 | N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1 | emolecules | 1.048286 | 1.41464 | 1.414137 | null | 1.072507 | 1.849837 | SCB-10004566 | BLTVBQXJFVRPFK-UHFFFAOYSA-N | N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1 | c1ccc2c(-c3ccc(CN4CCOCC4)cn3)c[nH]c2c1 | 334.142976 | 2.63938 | 85.17 | false | true | false |
Mol18 | 44507857 | CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1 | emolecules | 0.983626 | 1.582757 | 1.726483 | 1.677187 | 1.388208 | 2.252999 | SCB-75260238 | SELCQITYGGFDHW-UHFFFAOYSA-N | CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1 | c1cc(N2CCc3[nH]c(C4CC4)nc3C2)n2ncnc2n1 | 337.201494 | 2.2504 | 64.14 | false | true | false |
Mol19 | 194974866 | Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 | emolecules | 1.226136 | -0.329004 | null | 0.653405 | 0.640978 | 2.208589 | SCB-27663975 | GETAAWDSFUCLBS-UHFFFAOYSA-N | Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 | c1cncc(-c2ccc3c(c2)[nH]c2ccncc23)c1 | 263.085876 | 3.9172 | 41.57 | false | true | false |
Mol20 | 76751123 | Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12 | emolecules | 2.565946 | null | null | 0.71391 | 0.631444 | 3.372693 | SCB-37251830 | KAXAUWZJVWGFDO-UHFFFAOYSA-N | Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12 | c1ccc2cc(-n3ccc4ccncc43)ncc2c1 | 278.096775 | 3.295 | 56.73 | false | true | false |
Mol21 | 106663882 | C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C | emolecules | 0.675687 | 1.817231 | 1.729974 | 1.828228 | 1.74598 | 1.435765 | SCB-29846858 | CBRJPFGIXUFMTM-WDEREUQCSA-N | C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C | c1nc(N[C@@H]2CCCNC2)c2cc[nH]c2n1 | 285.15896 | 1.9353 | 73.91 | true | false | false |
Mol22 | 271384825 | Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 | emolecules | 0.860996 | 1.600469 | null | 1.642996 | 1.786412 | 1.511656 | SCB-10487198 | BUWBRTXGQRBBHG-RUXDESIVSA-N | Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 | O=C(C1CC1)N1C2CCC1CN(c1ccnc(Nc3cn[nH]c3)n1)C2 | 389.177565 | 1.7885 | 79.18 | false | true | false |
Mol23 | 316756775 | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC | emolecules | 0.675687 | 2.056502 | 1.22981 | 1.186566 | 1.236578 | 1.417438 | SCB-22793649 | BZZKEPGENYLQSC-FIBGUPNXSA-N | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC | O=C(Nc1cc(Nc2cccc(-c3nc[nH]n3)c2)cnn1)C1CC1 | 425.200317 | 1.7324 | 135.95 | false | true | false |
Mol24 | 114309331 | C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 | emolecules | 2.282136 | 1.393232 | 1.004321 | 0.752995 | 0.901295 | 3.1616 | SCB-68680676 | QUIWHXQETADMGN-UHFFFAOYSA-N | C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 | c1ccc(Oc2ccc(-c3cncnc3NCC3CCNCC3)cc2)cc1 | 429.216475 | 4.3546 | 93.37 | false | true | false |
Mol25 | 53744933 | Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl | emolecules | 1.066177 | 1.882226 | 1.475235 | -0.354578 | -0.082494 | 1.571266 | SCB-13132789 | ZYSCOUXLBXGGIM-UHFFFAOYSA-N | Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl | O=S(=O)(Nc1cscn1)c1ccc(Oc2ccccc2-c2cn[nH]c2)cc1 | 498.974265 | 5.1544 | 122.99 | false | true | false |
Mol26 | 207623013 | Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O | emolecules | 1.057095 | 0.531991 | 0.380211 | 0.436163 | 0.326541 | 1.63763 | SCB-44379777 | ZRYMMWAJAFUANM-INIZCTEOSA-N | Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O | O=c1[nH]c2ccccc2c(=O)n1-c1cccc(-c2cccc3[nH]c4c(c23)CCCC4)c1 | 572.223512 | 4.39902 | 123.11 | false | true | false |
Mol27 | 324038090 | Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1 | emolecules | 0.675687 | 1.726392 | 0.342423 | 1.559583 | 1.364101 | 1.02792 | SCB-77580887 | XPLZTJWZDBFWDE-OYOVHJISSA-N | Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1 | c1cc2c(-c3cnn(C4CCC4)c3)nc(-c3cn[nH]c3)cn2n1 | 383.160692 | 2.53586 | 113.41 | false | true | false |
Mol28 | 322748925 | O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1 | emolecules | 0.675687 | 0.448798 | 1.610128 | null | 1.615287 | 1.436051 | SCB-19038927 | FAJGIEVMPKNFTN-UHFFFAOYSA-N | O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1 | O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1 | 282.111676 | 2.0774 | 83.98 | false | true | false |
Mol29 | 316162153 | O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12 | emolecules | 0.675687 | 0.832551 | null | -0.467246 | -0.295849 | 1.02792 | SCB-16624754 | JSFCZQSJQXFJDS-QAPCUYQASA-N | O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12 | O=C(c1ccc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(N[C@@H]3CCCOC3)c12 | 478.140783 | 4.5864 | 109.36 | false | true | false |
Mol30 | 36557633 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | emolecules | null | 1.035733 | 1.538197 | 0.630987 | 1.244599 | 2.607478 | SCB-59134735 | HFNKQEVNSGCOJV-OAHLLOKOSA-N | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | c1nc(-c2cnn(CC3CCCC3)c2)c2cc[nH]c2n1 | 306.159295 | 3.46638 | 83.18 | false | true | false |
Mol31 | 1447149 | CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 | emolecules | 0.932981 | null | 0.39794 | 0.731266 | 0.455758 | 2.281224 | SCB-13543967 | MQEPVWKVIBIVDU-UHFFFAOYSA-N | CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 | O=c1cc(-c2ccccc2)nc2n1CCS2 | 311.109233 | 3.18518 | 58.68 | false | true | false |
Mol32 | 75542235 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1 | emolecules | 0.990827 | 1.931719 | null | -0.049635 | -0.308919 | 2.322653 | SCB-17906472 | FDMQDKQUTRLUBU-UHFFFAOYSA-N | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1 | c1ccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)nc3ccsc23)cc1 | 486.183795 | 5.1035 | 82.62 | false | true | false |
Mol33 | LN01345100 | CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | labnetworkBB | 1.329093 | 1.460945 | 1.810233 | 0.93586 | 0.669596 | 2.272106 | SCB-28365270 | SEJLPXCPMNSRAM-GOSISDBHSA-N | CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | O=c1n(-c2ccc(Oc3ccccc3)cc2)c2cncnc2n1[C@@H]1CCNC1 | 454.175339 | 2.7534 | 108.27 | false | true | false |
Mol34 | 168890455 | C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 | emolecules | 1.76174 | 1.705597 | null | 0.968996 | 0.231979 | 2.758345 | SCB-14616718 | RNOAOAWBMHREKO-QFIPXVFZSA-N | C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 | c1ccc(Oc2ccc(-c3cc4n(n3)[C@H](C3CCNCC3)CCN4)cc2)cc1 | 471.22704 | 4.2226 | 102.48 | false | true | false |
Mol35 | 68868488 | C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | emolecules | 2.21966 | 0.762732 | 1.750894 | 0.983852 | 0.276232 | 2.712971 | SCB-68406893 | KSUDUUBCXJUFRL-SFHVURJKSA-N | C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | O=c1n(-c2ccc(Oc3ccccc3)cc2)c2cncnc2n1[C@H]1CCCNC1 | 456.190989 | 3.3062 | 108.27 | false | true | false |
Mol36 | 316276642 | CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 | emolecules | 2.728517 | 1.555038 | 1.553276 | 0.276232 | 0.123198 | 3.056338 | SCB-47697090 | LCFFREMLXLZNHE-RUZDIDTESA-N | CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 | O=C(C=CCN1CCN(C2COC2)CC1)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1 | 665.323814 | 4.41538 | 138.66 | false | true | false |
Mol37 | 324043470 | CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1 | emolecules | 1.620136 | 1.7008 | 0.431364 | -0.073143 | -0.029188 | 2.715513 | SCB-29837232 | DNPOFZXZJJDQLB-MRXNPFEDSA-N | CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1 | O=c1[nH]ncc2c(-c3ccc(Oc4ccccc4)cc3)cn([C@@H]3CCNC3)c12 | 489.161246 | 3.841 | 106.24 | false | true | false |
Mol38 | 93438921 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1 | emolecules | 1.427681 | 1.703751 | null | 0.039414 | -0.139063 | 2.536993 | SCB-49666293 | UOFYSRZSLXWIQB-UHFFFAOYSA-N | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1 | c1ccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)cc1 | 487.213201 | 4.5092 | 98.41 | false | true | false |
Mol39 | 252308493 | C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl | emolecules | 0.675687 | 0.534422 | 1.548389 | 0.96909 | 1.24005 | 1.02792 | SCB-52322871 | CWFVVQFVGMFTBD-SECBINFHSA-N | C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl | O=C(c1ccccc1)N1CCc2c(nnn2-c2ncccn2)C1 | 440.07755 | 3.6281 | 76.8 | false | true | false |
Mol40 | 32130783 | COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1 | emolecules | 0.876968 | 1.780906 | 0.774517 | -0.39794 | -0.742321 | 2.012702 | SCB-10695590 | KBCAKELEOBDYEO-UHFFFAOYSA-N | COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1 | O=C(Nc1cc(-c2ccccc2)n[nH]1)c1cccc(N2CCNC2=O)c1 | 377.148789 | 2.8672 | 99.35 | false | true | false |
Mol41 | 202119 | Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1 | emolecules | 2.579636 | 0.285217 | 1.399674 | -0.044312 | 0.137354 | 3.177817 | SCB-86071583 | ORYZZPHTOLIQHQ-UHFFFAOYSA-N | Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1 | O=C(c1ccccc1)N1CCCCC1c1ncncc1-c1ccccc1 | 426.166746 | 5.112 | 72.11 | true | false | false |
Mol42 | 110118917 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | emolecules | 0.909877 | 1.66614 | 1.653213 | 0.262925 | 0.611936 | 1.572453 | SCB-24023948 | ZGCMQKWOUIMBEP-UHFFFAOYSA-N | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | 411.180758 | 3.9904 | 90.52 | false | true | false |
Mol43 | 207447 | Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1 | emolecules | 2.601584 | 0.353495 | 1.465383 | 0.545802 | 0.460898 | 3.213226 | SCB-27038412 | JBILWRJWVQZBIQ-UHFFFAOYSA-N | Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1 | c1ccc(-c2c[nH]nc2C2CCCN2Cc2ccc3ncccc3c2)cc1 | 372.175025 | 5.1011 | 44.81 | false | true | false |
Mol44 | 313516892 | Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1 | emolecules | 1.710749 | -0.170444 | 1.527333 | 1.122707 | 1.207446 | 3.329049 | SCB-96581750 | CZCUSHJQJWKYTD-UHFFFAOYSA-N | Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1 | c1ccc(Cn2cc(-c3ccncn3)c3ccncc32)cc1 | 300.137497 | 3.85002 | 43.6 | false | true | false |
Mol45 | 168892617 | CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 | emolecules | 0.675687 | 0.559004 | 1.247359 | 0.868233 | 0.593618 | 1.409629 | SCB-10190154 | GYFRQCMDLBNZSF-UHFFFAOYSA-N | CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 | O=c1cc(-c2cc3cnccn3n2)nc2ccc(C3CCNCC3)cn12 | 416.23246 | 3.39264 | 67.8 | false | true | false |
Mol46 | 313548577 | Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O | emolecules | 1.034949 | -0.29019 | 1.522444 | 0.32838 | 0.696793 | 1.847548 | SCB-10241277 | FNTQDIAESXBUJC-ZETCQYMHSA-N | Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O | O=C1NCCn2c1cc1ccccc12 | 248.071641 | 2.90752 | 34.03 | false | true | false |
Mol47 | 49863827 | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1 | emolecules | 1.543708 | 1.32246 | 1.601517 | 0.956649 | 0.846275 | 2.012652 | SCB-26148113 | GPSQYTDPBDNDGI-MRXNPFEDSA-N | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1 | c1ccc(Oc2ccc(-c3nn([C@@H]4CCCNC4)c4ncncc34)cc2)cc1 | 386.185509 | 3.7923 | 90.88 | true | false | false |
Mol48 | 53790787 | Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C | emolecules | 2.121698 | 0.850877 | 1.518514 | 0.926291 | 1.114444 | 3.158486 | SCB-16457453 | GJGFKNXKGNDOPE-UHFFFAOYSA-N | Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C | c1ccc(OCCNCc2nnc[nH]2)cc1 | 342.101417 | 3.32962 | 43.18 | false | true | false |
Mol49 | 45816980 | COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1 | emolecules | 1.021644 | 0.979002 | 1.559308 | 0.866878 | 0.685563 | 1.848848 | SCB-41148490 | DWRIDBCBWNHHDY-UHFFFAOYSA-N | COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1 | O=C(Nc1cccc(-c2cnc3n2CCC3)c1)c1cn[nH]c1 | 337.153875 | 2.4907 | 73.97 | false | true | false |
Mol50 | 89942308 | COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 | emolecules | 0.675687 | 2.175836 | 1.729974 | 1.594923 | 1.57461 | 1.02792 | SCB-75118382 | ACWKGTGIJRCOOM-MHZLTWQESA-N | COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 | c1ccc(Nc2ncnc(-c3ccccc3)n2)cc1 | 387.116524 | 3.60647 | 100.85 | false | true | false |
Mol51 | 48239418 | Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1 | emolecules | 1.878648 | -0.011566 | 1.722634 | 1.205462 | 1.264227 | 2.804399 | SCB-64336233 | RLZPMZJNCREYMM-GXFFZTMASA-N | Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1 | c1cnc(NC2CCN(Cc3cncs3)CC2)cn1 | 337.112794 | 3.21742 | 53.94 | false | true | false |
Mol52 | 139133 | Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1 | emolecules | 2.885345 | 0.047747 | 1.376577 | -0.293282 | -0.590067 | 3.182091 | SCB-23339479 | RDPKNRVKHQEPPO-UHFFFAOYSA-N | Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1 | O=C(c1cccs1)N1CCC(Cc2ccccc2-c2ccccc2)CC1 | 446.202799 | 5.27682 | 40.62 | false | true | false |
Mol53 | 89942282 | CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 | emolecules | 2.032793 | 1.990865 | 1.780317 | -0.204728 | -0.434152 | 2.746011 | SCB-11634153 | REQQVBGILUTQNN-UHFFFAOYSA-N | CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 | O=C(CN1CCN(c2ccc3ncc(Nc4nc(-c5ccccc5)cs4)n3c2)CC1)N1CCC1 | 588.243122 | 3.4324 | 104.24 | false | true | false |
Mol54 | 28294753 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | emolecules | 0.675687 | 1.613688 | 1.614834 | 1.991815 | 1.747124 | 2.07759 | SCB-24200505 | UJLAWZDWDVHWOW-YPMHNXCESA-N | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | c1nc(N[C@@H]2CCCNC2)c2cc[nH]c2n1 | 312.169859 | 1.54478 | 88.91 | true | false | false |
Mol55 | 139117 | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1 | emolecules | 2.596224 | 1.237228 | 1.924796 | 0.902547 | 1.265714 | 3.377909 | SCB-50195422 | ZILWUCCSRUSYKN-UHFFFAOYSA-N | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1 | O=C(C1CCCO1)N1CCC(Cc2ccccc2-c2ccccc2)CC1 | 420.241293 | 3.7721 | 49.85 | false | true | false |
Mol56 | 202525 | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 | emolecules | 1.609648 | 2.027038 | 1.761928 | 0.596927 | 0.549861 | 2.808125 | SCB-58622512 | NEWBXMJUQHKLRU-UHFFFAOYSA-N | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 | O=C(c1ccccc1)N1CCCCC1c1ncncc1-c1ccccc1 | 449.161853 | 4.705 | 101.21 | true | false | false |
Mol57 | 202527 | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 | emolecules | 1.727004 | 1.991058 | 1.759668 | 0.520484 | 0.584331 | 2.81343 | SCB-64280179 | LUWBWUYHHJPTSZ-UHFFFAOYSA-N | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 | O=C(c1ccccc1)N1CCCCC1c1ncncc1-c1ccccc1 | 449.161853 | 4.705 | 101.21 | true | false | false |
Mol58 | 31929526 | O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1 | emolecules | 0.675687 | 0.468083 | 1.710117 | 1.54382 | 1.433498 | 1.387408 | SCB-35529508 | PYPNQOBMWKABHL-UHFFFAOYSA-N | O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1 | O=C1CN(c2ccc(Nc3ncccn3)cn2)CCN1 | 338.110294 | 1.5702 | 83.04 | false | true | false |
Mol59 | 189638257 | O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F | emolecules | 0.675687 | 0.854191 | 1.842609 | 1.851001 | 1.801527 | 1.573811 | SCB-64089846 | KEQCZCSDQPRXPW-UHFFFAOYSA-N | O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F | O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1 | 388.11471 | 2.6664 | 66.71 | true | false | false |
Mol60 | 189741166 | Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1 | emolecules | 0.777789 | 0.925532 | 1.79379 | 1.780965 | 1.950725 | 1.442448 | SCB-38898733 | BFQFVRWUWMMEDG-UHFFFAOYSA-N | Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1 | O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1 | 352.133554 | 2.09512 | 66.71 | true | false | false |
Mol61 | 49311027 | O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl | emolecules | 0.675687 | 0.649113 | 1.645422 | 1.876997 | 1.868168 | 1.968889 | SCB-82440437 | CHZUDAHTAPDLPR-UHFFFAOYSA-N | O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl | O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1 | 315.077454 | 2.0483 | 62.3 | false | true | false |
Mol62 | 1284751 | C[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H](C)O1 | emolecules | 1.561388 | 0.117166 | 1.718668 | 1.188253 | 0.718336 | 3.27868 | SCB-39862622 | RODREYUVBDOVGG-CALCHBBNSA-N | C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1 | O=C(CC(c1ccccc1)c1ccccc1)N1CCOCC1 | 323.188529 | 3.8444 | 29.54 | false | true | false |
Mol63 | 299989682 | CN1[C@H]2CC[C@@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 | emolecules | 0.993701 | 0.867509 | 1.716838 | 1.106123 | 1.180842 | 3.037733 | SCB-10059908 | GIJXKZJWITVLHI-ACDBMABISA-N | CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2 | c1ccc(C(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1 | 307.193614 | 4.4178 | 12.47 | false | true | false |
Mol64 | 140075 | CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1 | emolecules | 2.347781 | -0.000772 | 1.361728 | -0.183759 | 0.008174 | 3.158208 | SCB-95501970 | XQDRORXGSRMPIK-UHFFFAOYSA-N | CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1 | O=C(N1CCCC1)C1(Cc2ccc(-c3cccs3)cc2)CCNCC1 | 438.234099 | 5.2349 | 40.62 | false | true | false |
Mol65 | 49901113 | OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1 | emolecules | 0.991226 | 1.39861 | 1.514149 | 1.017826 | 1.024691 | 2.518684 | SCB-44820355 | AEMGFKPEFFQLNA-IBGZPJMESA-N | OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1 | c1ccc(CNc2cncc(-c3ccc4[nH]ncc4n3)c2)cc1 | 331.14331 | 3.1654 | 86.72 | false | true | false |
Mol66 | 200967 | Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 | emolecules | 2.372419 | 0.106455 | 1.260071 | -0.08302 | 0.021603 | 3.077712 | SCB-11193507 | OZNUETIDJBSCDQ-UHFFFAOYSA-N | Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 | O=C(c1cncs1)N1CCCCC1c1ncncc1-c1ccccc1 | 441.139009 | 4.99532 | 62.22 | true | false | false |
Mol67 | 32236728 | OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1 | emolecules | 0.675687 | -0.280853 | 1.623249 | 1.390069 | 1.484983 | 2.476101 | SCB-62297047 | BQAILLXPFQMCTH-UHFFFAOYSA-N | OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1 | c1ccc(CN2CCCCC2)cc1 | 273.06872 | 3.3402 | 23.47 | true | false | false |
Mol68 | 48337674 | CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1 | emolecules | 1.63367 | 0.087945 | 1.710117 | 0.134814 | 0.624282 | 2.33562 | SCB-51911212 | RVQAFMIIUFRYOV-UHFFFAOYSA-N | CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1 | c1nc(N2CCNCC2)c2ccsc2n1 | 358.107517 | 2.99544 | 49.33 | false | true | false |
Mol69 | 180601629 | COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1 | emolecules | 1.928437 | -0.60761 | 0.690196 | 0.50515 | 0.571825 | 2.69125 | SCB-32720479 | OQCUSGXITXMTNV-UHFFFAOYSA-N | COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1 | O=C(Nc1ccc2cc[nH]c2c1)c1ccccc1 | 266.105528 | 3.4288 | 54.12 | false | true | false |
Mol70 | 17268136 | c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1 | emolecules | 3.096214 | 0.124335 | 1.824126 | -0.222573 | 0.142389 | 3.588207 | SCB-28248600 | GABUVWIZKIXLJK-UHFFFAOYSA-N | c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1 | c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1 | 403.225977 | 4.2083 | 37.83 | false | true | false |
Mol71 | 32449297 | COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1 | emolecules | 2.244969 | 0.130585 | 1.653213 | 0.595386 | 0.594061 | 3.29354 | SCB-70959698 | RSDQQHVDBXWCDE-DNVJHFABSA-N | COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1 | c1ccc(CN2CCC[C@H]3NC[C@H](c4ccccc4)[C@H]32)cc1 | 382.205656 | 3.8132 | 32.78 | false | true | false |
Mol72 | 324071118 | Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 | emolecules | 0.675687 | 1.772535 | 1.372175 | 0.741821 | 0.966376 | 1.719091 | SCB-47969548 | RTSIVZFZSQNFQG-UHFFFAOYSA-N | Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 | c1ccc(Nc2ncnc3sccc23)cc1 | 445.194774 | 4.35112 | 79.38 | true | false | false |
Mol73 | 2066408 | OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1 | emolecules | 1.314331 | -0.149838 | 1.620136 | 1.368008 | 1.394924 | 3.346903 | SCB-36803145 | GLWSECUMLMZXNP-UHFFFAOYSA-N | OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1 | c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1 | 281.177964 | 3.7004 | 23.47 | true | false | false |
Mol74 | 89942016 | Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 | emolecules | 0.675687 | 1.256879 | 0.880814 | 0.623353 | 0.382197 | 1.470308 | SCB-11391960 | FYXCIBJXJYBWPX-UHFFFAOYSA-N | Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 | O=C(NC1CN(C(=O)C2CC2)C1)c1cncc2nc(-c3ccccc3)ccc12 | 405.160103 | 2.3687 | 101.21 | false | true | false |
Mol75 | 72973189 | CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1 | emolecules | 1.281601 | 1.329008 | 1.11059 | 1.199947 | 1.24197 | 1.617409 | SCB-44627338 | STWTUEAWRAIWJG-UHFFFAOYSA-N | CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1 | c1cc(-c2ccc(OC3CCNCC3)nn2)ccc1-c1cn[nH]c1 | 393.216475 | 3.9273 | 95.95 | false | true | false |
Mol76 | 32234428 | Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1 | emolecules | 0.675687 | 0.297622 | 1.651278 | 0.193403 | 1.077985 | 1.788882 | SCB-12336373 | RCKYSTKYIVULEK-UHFFFAOYSA-N | Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1 | c1ccc(-c2coc3ccc(-c4nnco4)cc23)cc1 | 338.072513 | 4.19562 | 69.13 | false | true | false |
Mol77 | 202517 | Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 | emolecules | 2.572129 | 0.962267 | 1.155336 | 0.615319 | 0.862549 | 2.761853 | SCB-50212080 | AOVISLPMOVXIQA-UHFFFAOYSA-N | Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 | O=C(c1cncs1)N1CCCCC1c1ncncc1-c1ccccc1 | 447.134066 | 4.87692 | 85 | true | false | false |
Mol78 | 45636709 | O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1 | emolecules | 0.713491 | -0.225885 | 0.454845 | 0.449015 | 0.069298 | 1.659098 | SCB-92648166 | SDSHYZFZCVQFBH-UHFFFAOYSA-N | O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1 | O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1 | 333.111341 | 3.4437 | 71.53 | false | true | false |
Mol79 | 104447483 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | emolecules | 2.186164 | 0.497485 | 0.662758 | 0.526081 | 0.630428 | 2.901308 | SCB-44935239 | SGNRHEDBLPGDDC-GOSISDBHSA-N | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 | 406.150427 | 3.8989 | 67.43 | false | true | false |
Mol80 | 300003450 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | emolecules | 1.074597 | 0.645451 | 1.780605 | 1.892078 | 1.844322 | 2.014997 | SCB-10118816 | NGOGFTYYXHNFQH-UHFFFAOYSA-N | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 291.104148 | 1.2188 | 62.3 | true | false | false |
Mol81 | 317744209 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 | emolecules | 1.209408 | 1.342645 | 1.456366 | 0.146128 | -0.208309 | 2.516764 | SCB-34822142 | LZMJNVRJMFMYQS-UHFFFAOYSA-N | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 | c1ccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)nc3ccoc23)cc1 | 470.206639 | 4.635 | 95.76 | false | true | false |
Mol82 | 13329354 | CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 | emolecules | 1.917836 | -0.387053 | 1.409764 | 1.249125 | 1.071845 | 3.159066 | SCB-73786113 | MSEWCMGYELVSPM-UHFFFAOYSA-N | CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 | O=S(=O)(Cc1ccccc1)N1CCNCC1 | 336.046604 | 2.4607 | 40.62 | true | false | false |
Mol83 | 49837463 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | emolecules | 0.675687 | 2.133442 | 1.673021 | 1.68135 | 1.601854 | 1.286883 | SCB-27447939 | RIJLVEAXPNLDTC-UHFFFAOYSA-N | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | 425.152161 | 1.9752 | 96.67 | false | true | false |
Mol84 | 316273071 | CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O | emolecules | 0.857242 | 1.797731 | 1.826723 | 0.975753 | 0.87691 | 2.243927 | SCB-48483854 | KNVJMHHAXCPZHF-JTQLQIEISA-N | CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O | O=C(Nc1ccccc1)c1ccc(-n2nc[nH]c2=O)cc1 | 520.093674 | 4.0597 | 98.38 | false | true | false |
Mol85 | 49259954 | CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1 | emolecules | 1.676447 | null | 0.819544 | -0.853872 | -0.266803 | 2.771252 | SCB-41919986 | MYKJVLTXPNIGOV-KTKRTIGZSA-N | CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1 | C(=C\c1ccc(C2CCCCC2)cc1)\CNC1CCCCC1 | 359.237978 | 7.0555 | 3.24 | false | true | false |
Mol86 | 317503340 | NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1 | emolecules | 0.957559 | null | 1.480007 | 0.699838 | 0.686815 | 1.697299 | SCB-18139629 | RQQVGXHWCJBNPV-DSCGJTOLSA-N | NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1 | O=C(/C=C/CN1CCNCC1)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1 | 581.322671 | 3.1638 | 131.66 | false | true | false |
Mol87 | 44507855 | Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2 | emolecules | 1.503859 | null | 1.702431 | 1.237066 | 1.192985 | 3.038396 | SCB-91693718 | CDYSSOARLIVXTN-UHFFFAOYSA-N | Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2 | c1nc(N2CCc3[nH]c(C4CC4)nc3C2)c2sccc2n1 | 311.120467 | 2.8649 | 46.84 | false | true | false |
Mol88 | LN00198968 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | labnetworkBB | 1.177075 | null | 0.720159 | -0.580044 | -0.341989 | 2.199854 | SCB-10223205 | NKANXQFJJICGDU-QPLCGJKRSA-N | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | C(=C(c1ccccc1)c1ccccc1)c1ccccc1 | 371.224915 | 5.9961 | 12.47 | false | true | false |
Mol89 | 319760048 | COc1nn(C)cc1C(=O)Nc1cccc2cnccc12 | emolecules | 1.998887 | null | 1.607455 | 1.504729 | 1.589458 | 2.255957 | SCB-61921299 | XMEKIZVYEUCVCT-UHFFFAOYSA-N | COc1nn(C)cc1C(=O)Nc1cccc2cnccc12 | O=C(Nc1cccc2cnccc12)c1cn[nH]c1 | 282.111676 | 2.2292 | 69.04 | false | true | false |
Mol90 | 393556 | CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1 | emolecules | 2.398082 | null | 1.759668 | 1.105033 | 0.715167 | 2.949897 | SCB-63086865 | GSHZLMCBYLCLJF-UHFFFAOYSA-N | CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1 | c1ccc(CN2CCC(Cc3ccc(-c4ccncc4)cc3)C2)cc1 | 403.205991 | 4.0685 | 45.23 | false | true | false |
Mol91 | 42902190 | Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1 | emolecules | 1.208388 | 1.439027 | null | 1.652285 | 1.579155 | 2.088001 | SCB-35173329 | KDRWUMJNCIGMDU-UHFFFAOYSA-N | Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1 | c1ncc(CN2CCC(Nc3ccc4nnnn4n3)CC2)s1 | 344.153164 | 1.60672 | 84.13 | false | true | false |
Mol92 | 210343 | Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1 | emolecules | 1.481858 | 0.161093 | null | 0.444669 | 0.374565 | 1.870152 | SCB-55322594 | CHHHECHQSQNTGV-UHFFFAOYSA-N | Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1 | c1cnc(N2CC(c3cc(Nc4nccs4)ncn3)C2)nc1 | 325.110964 | 2.37892 | 79.72 | false | true | false |
Mol93 | 32538596 | COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl | emolecules | 1.724816 | 0.510222 | null | -0.033858 | 0.115943 | 2.759158 | SCB-46683958 | OTTMSKLASSZGJD-UHFFFAOYSA-N | COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl | c1ccc(Nc2ccnc3ccccc23)cc1 | 369.088019 | 4.52928 | 76.4 | true | false | false |
Mol94 | 50614392 | COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F | emolecules | 0.675687 | -0.134166 | null | 1.343409 | 1.308415 | 1.644537 | SCB-10545023 | ROMJVKXJNSPZJX-UHFFFAOYSA-N | COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F | O=C1CN(CCCc2ccccc2)CCN1c1cn[nH]c1 | 346.180504 | 1.8492 | 50.6 | false | true | false |
Mol95 | 36933671 | Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1 | emolecules | 1.852187 | -0.025704 | null | 1.18047 | 1.111934 | 3.206828 | SCB-88822694 | JKRAFTRHQITRHY-UHFFFAOYSA-N | Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1 | O=C(c1cnoc1)N1CCOC(c2ccccc2)C1 | 328.178693 | 3.70862 | 55.57 | false | true | false |
Mol96 | 31246617 | CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1 | emolecules | 2.052682 | 0.937779 | null | 0.904932 | 0.912806 | 3.440209 | SCB-10948060 | ASHNDICTFBCNDX-UHFFFAOYSA-N | CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1 | O=C1CCN(C(=O)C2(NCc3ccccc3)Cc3ccccc3C2)CCN1 | 377.210327 | 2.0045 | 52.65 | false | true | false |
Mol97 | 43278877 | Cc1c(F)cccc1NC(=O)CN1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 | emolecules | 2.42664 | 1.093364 | null | 0.595276 | 0.925312 | 3.037958 | SCB-19187268 | MCVYVYMTKXSQEG-WPWBMXPQSA-N | Cc1c(F)cccc1NC(=O)CN1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12 | O=C(CN1[C@H](Cc2ccccc2)CC2NC(=O)CCC[C@@H]21)Nc1ccccc1 | 423.232205 | 3.81702 | 61.44 | true | false | false |
Mol98 | 901943 | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O | emolecules | 1.284273 | 1.836054 | null | -1.180456 | -1.638272 | 2.484587 | SCB-11923487 | WIGIZIANZCJQQY-RUCARUNLSA-N | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O | O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)N2CC=CC2=O)cc1 | 490.224991 | 3.074 | 124.68 | false | true | false |
Mol99 | 300011391 | O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1 | emolecules | 0.675687 | 0.915253 | null | 1.850223 | 1.990814 | 2.280027 | SCB-73628662 | ZAVGJDAFCZAWSZ-UHFFFAOYSA-N | O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 307.099062 | 0.9244 | 82.53 | true | false | false |
Mol100 | 43280049 | Cc1ccc(NC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)cc1F | emolecules | 2.698323 | 1.092926 | null | -0.137272 | 0.360972 | 3.521284 | SCB-87842051 | XPZBEFXINPZTNO-KJWPAHLWSA-N | Cc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1F | O=C(CN1[C@H](Cc2ccccc2)CC2NC(=O)CCC[C@@H]21)Nc1ccccc1 | 423.232205 | 3.81702 | 61.44 | true | false | false |