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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol201 | 30455849 | COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1 | emolecules | 1.58406 | 2.154631 | 1.743275 | null | null | 2.546181 | SCB-10617802 | FMBXXKOOFWMVKA-UHFFFAOYSA-N | COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1 | O=c1[nH]c2ccc(-c3cncn3CCCOc3ccccc3)cc2[nH]1 | 406.200491 | 3.52662 | 63.21 | false | true | false |
Mol202 | 32063538 | Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F | emolecules | 0.675687 | 1.782747 | 1.878752 | null | null | 1.347584 | SCB-62016782 | NTNGLMVRQBCHRQ-UHFFFAOYSA-N | Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F | O=C(CNC(=O)N1CCN(C(=O)c2ccccc2)CC1)N1CCCC1 | 376.191069 | 1.22392 | 72.96 | false | true | false |
Mol203 | 11964390 | COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C | emolecules | 1.74056 | 0.17574 | 1.674586 | null | null | 2.771466 | SCB-84227698 | ARYLMIYFAZEEAH-UHFFFAOYSA-N | COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C | O=C(NCc1ccccc1)c1ccc[nH]1 | 348.148535 | 2.83804 | 71.63 | false | true | false |
Mol204 | 49292072 | Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1 | emolecules | 1.752924 | -0.116379 | 1.642069 | null | null | 3.345284 | SCB-16435986 | SWVLCSQUYHRIGF-UHFFFAOYSA-N | Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1 | O=C(COc1ccon1)NC1CCCCCCC1 | 280.178693 | 2.93312 | 55.57 | false | true | false |
Mol205 | 73032016 | CC(C)CNc1nnc(SCc2ccncc2)s1 | emolecules | 1.490239 | 0.014271 | 1.680789 | null | null | 2.800071 | SCB-83933540 | KQKZYLGSFMZACN-UHFFFAOYSA-N | CC(C)CNc1nnc(SCc2ccncc2)s1 | c1cc(CSc2nncs2)ccn1 | 280.081639 | 3.2933 | 50.7 | false | true | false |
Mol206 | 24884318 | COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1 | emolecules | 1.444482 | -0.23617 | 1.599009 | null | null | 3.106687 | SCB-47408432 | LPTVPXXWCHGQRK-UHFFFAOYSA-N | COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1 | c1ccc(CN2CCC(c3ccccc3)CC2)cc1 | 329.179107 | 3.62632 | 32.7 | false | true | false |
Mol207 | 17091023 | Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C | emolecules | 0.675687 | 0.582203 | 1.666424 | null | null | 2.774356 | SCB-20493111 | JSCOMZASNPRXDV-UHFFFAOYSA-N | Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C | C(#Cc1ccccc1-n1cccn1)c1ccccc1 | 330.136828 | 3.89556 | 55.12 | false | true | false |
Mol208 | 161275 | Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1 | emolecules | 0.918083 | 1.615671 | 1.823637 | null | null | 2.072026 | SCB-98794439 | XVIQNKJRKWHNGU-UHFFFAOYSA-N | Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1 | O=C(CN1CCCC(c2ccc(Nc3ncccn3)cn2)C1)N1CCCC1 | 394.24811 | 3.03384 | 74.25 | false | true | false |
Mol209 | 31341416 | CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1 | emolecules | 0.675687 | 0.586423 | 1.704151 | null | null | 1.02792 | SCB-93126287 | ZFCQNJIYMKSORB-UHFFFAOYSA-N | CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1 | O=C1CN(C(=O)Cn2cnc3ccccc32)CCN1 | 286.142976 | 0.5571 | 67.23 | false | true | false |
Mol210 | 48547363 | O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2 | emolecules | 1.160948 | -0.070234 | 1.624282 | null | null | 2.575854 | SCB-45083598 | PVMMOLYBCVNOQN-AAEUAGOBSA-N | O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2 | O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2 | 258.136828 | 1.8704 | 41.57 | false | true | false |
Mol211 | 49646610 | CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1 | emolecules | 1.413501 | -0.27825 | 1.504743 | null | null | 2.935639 | SCB-87302828 | WYYDYPLPQIGLBE-SNAWJCMRSA-N | CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1 | C(=C/c1ccccc1)\CNCc1ncno1 | 305.153955 | 2.8904 | 51.39 | false | true | false |
Mol212 | 1296389 | CC(=O)Nc1ccc2nc(C)cc(O)c2c1 | emolecules | 0.675687 | 0.190366 | 1.587711 | null | null | 1.02792 | SCB-27291699 | INGXYDNOMOPBLY-UHFFFAOYSA-N | CC(=O)Nc1ccc2nc(C)cc(O)c2c1 | c1ccc2ncccc2c1 | 216.089878 | 2.20722 | 62.22 | true | false | false |
Mol213 | 318302594 | O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1 | emolecules | 2.229848 | -0.150977 | 1.075547 | null | null | 3.335113 | SCB-10710449 | QIZXXKWHZZJOSN-KRWDZBQOSA-N | O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1 | O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1 | 335.199762 | 3.2808 | 35.58 | false | true | false |
Mol214 | 31959693 | CC1CCN(CCNC(=O)c2ccncc2)CC1 | emolecules | 0.675687 | 0.36114 | 1.533899 | null | null | 2.690079 | SCB-86205278 | LAKWGXURRXPEJF-UHFFFAOYSA-N | CC1CCN(CCNC(=O)c2ccncc2)CC1 | O=C(NCCN1CCCCC1)c1ccncc1 | 247.168462 | 1.5433 | 45.23 | false | true | false |
Mol215 | 35701590 | CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1 | emolecules | 2.181949 | 0.002661 | 1.614897 | null | null | 1.567955 | SCB-65822143 | FPACFYFADVJICG-UHFFFAOYSA-N | CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1 | c1nc(NC2CCNCC2)c2cn[nH]c2n1 | 274.190595 | 1.2838 | 50.08 | true | false | false |
Mol216 | 36303318 | CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1 | emolecules | 0.675687 | 0.412682 | 1.543074 | null | null | 2.508392 | SCB-87737016 | UEIJBFILXGUXEZ-UHFFFAOYSA-N | CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1 | c1ccc(CN2CCCC2)cc1 | 257.152812 | 1.87798 | 47.34 | true | false | false |
Mol217 | 146921 | Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C | emolecules | 2.028437 | 1.558763 | 1.598353 | null | null | 2.505621 | SCB-44260553 | BFEXAAQPFMBMNM-UHFFFAOYSA-N | Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C | O=C(CCc1nc2ccccc2[nH]1)N1CCC(c2ccccn2)CC1 | 448.258674 | 3.19754 | 108.21 | false | true | false |
Mol218 | 250347 | O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 | emolecules | 0.675687 | -0.368292 | 1.65887 | null | null | 1.246695 | SCB-22949349 | IZIRLNWLFDUZQR-HZPDHXFCSA-N | O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 | O=C(c1cc2ccccc2[nH]1)N1CC[C@H](N2CCOCC2)C1 | 315.158292 | 0.6854 | 68.8 | false | true | false |
Mol219 | 25002833 | CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 | emolecules | 0.675687 | 0.686321 | 1.296665 | null | null | 1.050959 | SCB-48406547 | GTKUBBIKTRHHBZ-UHFFFAOYSA-N | CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 | c1ccc(-c2cnc(CN3CCCCC3)o2)cc1 | 317.153955 | 2.4387 | 58.37 | false | true | false |
Mol220 | 2877070 | COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1 | emolecules | 2.280146 | -0.303721 | 1.191171 | null | null | 3.365993 | SCB-17175670 | YRFVHFIYBNUFGS-UHFFFAOYSA-N | COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1 | O=C(CN1CCc2ccccc2C1)Nc1ccccc1 | 310.168128 | 3.00042 | 41.57 | false | true | false |
Mol221 | 33297597 | O=C(CCOc1ccccc1)N1CCCC1 | emolecules | 0.675687 | -0.266902 | 1.58995 | null | null | 1.932301 | SCB-31887903 | CMFUTEXWESZWJA-UHFFFAOYSA-N | O=C(CCOc1ccccc1)N1CCCC1 | O=C(CCOc1ccccc1)N1CCCC1 | 219.125929 | 2.0779 | 29.54 | false | true | false |
Mol222 | 48234480 | c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1 | emolecules | 1.197639 | -0.011511 | 1.536558 | null | null | 2.643253 | SCB-70664978 | BKETULHNGSAZEO-UHFFFAOYSA-N | c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1 | c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1 | 305.164046 | 3.2507 | 57.7 | false | true | false |
Mol223 | 11480138 | COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1 | emolecules | 1.574575 | -0.024304 | 0.691965 | null | null | 2.717139 | SCB-69033861 | AOFSNWNEGAWZHJ-UHFFFAOYSA-N | COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1 | O=c1[nH]c(=O)c2c(-c3ccccc3)n(-c3ccccc3)cc2[nH]1 | 439.053154 | 3.466 | 58.16 | true | false | false |
Mol224 | 32065258 | CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1 | emolecules | 0.675687 | 0.15363 | 1.671636 | null | null | 1.497593 | SCB-68533159 | BUKVMMPSCXRELM-LBPRGKRZSA-N | CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1 | O=C(Nc1ccccc1)[C@@H]1CCCN1 | 298.112899 | 2.2374 | 58.64 | false | true | false |
Mol225 | 49874322 | COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1 | emolecules | 1.54449 | -0.109526 | 1.673297 | null | null | 3.233033 | SCB-95151220 | IUGACMZDIVNZKO-UHFFFAOYSA-N | COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1 | c1ccc(CN2CCC(c3ncno3)CC2)cc1 | 333.185255 | 3.7203 | 51.39 | false | true | false |
Mol226 | 35762297 | Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C | emolecules | 1.237368 | 0.116121 | 1.553883 | null | null | 2.425751 | SCB-28109917 | XCHADODBFYKNNY-UHFFFAOYSA-N | Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C | O=C(CNc1cccnn1)N1CCc2sccc2C1 | 327.115381 | 2.02342 | 81.91 | false | true | false |
Mol227 | 49915301 | CCNC(=O)C1CN(c2cccc(C#N)n2)C1 | emolecules | 0.675687 | 0.315175 | 1.632559 | null | null | 1.02792 | SCB-10707752 | HEHMTHGTJOHWIT-UHFFFAOYSA-N | CCNC(=O)C1CN(c2cccc(C#N)n2)C1 | c1ccc(N2CCC2)nc1 | 230.116761 | 0.52558 | 69.02 | true | false | false |
Mol228 | 25737863 | O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1 | emolecules | 1.733935 | -0.268729 | 1.619093 | null | null | 2.958203 | SCB-68750814 | IROPUKCGJODFNW-SJORKVTESA-N | O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1 | c1ccc(CN2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1 | 321.147727 | 3.0445 | 62.39 | false | true | false |
Mol229 | 137015 | CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1 | emolecules | 2.109848 | 0.9754 | 1.656098 | null | null | 2.749314 | SCB-10681487 | BPUPPIYEBQBCMP-UHFFFAOYSA-N | CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1 | O=C(NCc1ccccc1)c1c[nH]nc1C1CCN(C(=O)c2cn[nH]c2)CC1 | 434.243024 | 3.3082 | 87.12 | false | true | false |
Mol230 | 46615054 | c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1 | emolecules | 1.800923 | -0.181738 | 1.195346 | null | null | 3.479501 | SCB-47022880 | FRVHWQJRYSNTGD-HZPDHXFCSA-N | c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1 | c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1 | 326.120132 | 3.712 | 52.83 | false | true | false |
Mol231 | 3347988 | Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1 | emolecules | 1.967599 | -0.160983 | 1.806112 | null | null | 2.97362 | SCB-47034772 | SRLIRILIMNEBPR-UHFFFAOYSA-N | Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1 | O=C(NCc1ccccc1)c1ccon1 | 308.01604 | 3.01772 | 46.34 | false | true | false |
Mol232 | 8296397 | NCc1cccc(C(=O)N2CCCC2)c1 | emolecules | 0.675687 | 0.554378 | 1.404834 | null | null | 1.02792 | SCB-32076845 | OLYWWGPMQIRDOP-UHFFFAOYSA-N | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(c1ccccc1)N1CCCC1 | 204.126263 | 1.3813 | 46.33 | true | false | false |
Mol233 | 48806523 | Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1 | emolecules | 1.562507 | 1.702451 | 1.714916 | null | null | 2.714159 | SCB-10040571 | ZKPDCMZUTORCBT-UHFFFAOYSA-N | Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1 | c1ccc2[nH]c(N3CCCN(Cc4cncs4)CC3)nc2c1 | 327.151767 | 3.04012 | 48.05 | false | true | false |
Mol234 | 24121680 | Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1 | emolecules | 0.675687 | -0.062213 | 1.639387 | null | null | 1.548119 | SCB-13364311 | VLUQCJJDJZWGMJ-UHFFFAOYSA-N | Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1 | O=C(NCc1ccccc1)c1ccc(-n2ccnc2)nc1 | 292.132411 | 2.50572 | 59.81 | true | false | false |
Mol235 | 24121594 | O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1 | emolecules | 0.675687 | -0.140815 | 1.501196 | null | null | 2.066967 | SCB-92668934 | JSWLHZAELIXCSI-UHFFFAOYSA-N | O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1 | O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1 | 255.137162 | 2.2886 | 46.92 | false | true | false |
Mol236 | 33303147 | CNC(=O)c1ccc(N2CCCC2)nc1 | emolecules | 1.650201 | -0.236229 | 1.540329 | null | null | 1.764296 | SCB-54060216 | GBQXOWRMKCMEKV-UHFFFAOYSA-N | CNC(=O)c1ccc(N2CCCC2)nc1 | c1ccc(N2CCCC2)nc1 | 205.121512 | 1.0414 | 45.23 | false | true | false |
Mol237 | 29578498 | Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1 | emolecules | 0.675687 | -0.053479 | 1.542825 | null | null | 1.364007 | SCB-47286296 | LSJDZGVVDPUSJC-UHFFFAOYSA-N | Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1 | O=C(CNc1ncccn1)NC1CC1 | 234.148061 | 0.80824 | 58.12 | false | true | false |
Mol238 | 29578860 | Cc1cc(C(=O)Nc2cccc3ncccc23)on1 | emolecules | 0.675687 | -0.25251 | 1.656769 | null | null | 1.044305 | SCB-86892694 | PVVPTHLGICQKNA-UHFFFAOYSA-N | Cc1cc(C(=O)Nc2cccc3ncccc23)on1 | O=C(Nc1cccc2ncccc12)c1ccno1 | 253.085127 | 2.78352 | 68.02 | false | true | false |
Mol239 | 49993241 | CN(c1ncnc2c1cnn2CCO)C1CCCCC1 | emolecules | 0.675687 | -0.172579 | 1.650308 | null | null | 1.889178 | SCB-68099848 | NWLJJHBLEJQHKT-UHFFFAOYSA-N | CN(c1ncnc2c1cnn2CCO)C1CCCCC1 | c1nc(NC2CCCCC2)c2cn[nH]c2n1 | 275.17461 | 1.5875 | 67.07 | false | true | false |
Mol240 | 44811748 | NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O | emolecules | 1.612222 | 1.714754 | 1.646894 | null | null | 2.832522 | SCB-11194463 | MPUQHZXIXSTTDU-QXGSTGNESA-N | NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O | c1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ccn2C1CCCC1 | 443.162725 | 2.0628 | 132.36 | false | true | false |
Mol241 | 31968180 | CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1 | emolecules | 0.675687 | -0.281106 | 1.660486 | null | null | 2.543335 | SCB-11468580 | CQGZARKTKSJDKH-UHFFFAOYSA-N | CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1 | O=C(Nc1ccc(N2CCNCC2)cn1)c1ccccc1 | 330.124739 | 2.7391 | 48.47 | false | true | false |
Mol242 | 48304378 | Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C | emolecules | 1.444638 | -0.145366 | 1.266937 | null | null | 2.81638 | SCB-10398927 | MRCMQOJYCPDBRO-UHFFFAOYSA-N | Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C | c1coc(COc2cc[nH]n2)n1 | 249.147727 | 2.59302 | 53.08 | false | true | false |
Mol243 | 48237764 | Clc1cccc(CNc2nc(C3CC3)no2)c1 | emolecules | 1.342442 | -0.322188 | 1.466719 | null | null | 2.218144 | SCB-70140270 | MUUGQZAIOCLTJK-UHFFFAOYSA-N | Clc1cccc(CNc2nc(C3CC3)no2)c1 | c1ccc(CNc2nc(C3CC3)no2)cc1 | 249.06689 | 3.2125 | 50.95 | false | true | false |
Mol244 | 410858 | Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1 | emolecules | 1.942241 | -0.004929 | 1.012837 | null | null | 2.691941 | SCB-44215854 | JNJALAQGTJZWGW-UHFFFAOYSA-N | Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1 | c1cncc(-c2nc(NCc3ccco3)ncc2-c2ccno2)c1 | 347.138225 | 4.01554 | 89.87 | false | true | false |
Mol245 | 329500 | O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O | emolecules | 1.795345 | -0.114249 | 1.518514 | null | null | 3.094086 | SCB-23211491 | UYVBEKPVLWQYMO-GFCCVEGCSA-N | O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O | O=C(c1ccccc1)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O | 373.100874 | 1.9344 | 73.02 | true | false | false |
Mol246 | 49953876 | COc1nc(C)nc(N(C)Cc2nccs2)c1C | emolecules | 2.116677 | -0.33101 | 1.473779 | null | null | 2.706251 | SCB-46603044 | ACYIXPMYJORLQA-UHFFFAOYSA-N | COc1nc(C)nc(N(C)Cc2nccs2)c1C | c1cc(NCc2nccs2)ncn1 | 264.104482 | 2.19494 | 51.14 | true | false | false |
Mol247 | 36308604 | O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1 | emolecules | 0.675687 | 1.797597 | 1.432007 | null | null | 1.64953 | SCB-62946702 | QDGFWOYKUZOBEL-UHFFFAOYSA-N | O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1 | O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1 | 340.153541 | 2.4306 | 80.34 | false | true | false |
Mol248 | 27415022 | CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N | emolecules | 2.451204 | -0.228505 | 1.467756 | null | null | 3.625142 | SCB-10542097 | ZGTWCLOGWBEEMB-UHFFFAOYSA-N | CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N | c1ccc(CNCc2ccccc2)cc1 | 261.126597 | 3.06196 | 50.82 | true | false | false |
Mol249 | 45649160 | CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21 | emolecules | 2.532264 | -0.19329 | 1.149219 | null | null | 3.300818 | SCB-10756391 | DPAGQSYJBXSMIT-UHFFFAOYSA-N | CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21 | c1ccc(Cc2nc(CN3CCNc4ccccc43)no2)cc1 | 320.163711 | 3.1168 | 45.4 | false | true | false |
Mol250 | 24883078 | COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1 | emolecules | 1.125709 | -0.290718 | 1.911317 | null | null | 2.425389 | SCB-11140813 | UGXWERPJRHWIEX-UHFFFAOYSA-N | COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1 | O=C1CCCN1c1ccc(CNC2(c3ccccc3)CC2)cc1 | 336.183778 | 3.6009 | 41.57 | false | true | false |
Mol251 | 150563 | O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1 | emolecules | 2.598737 | -0.043338 | 1.555699 | null | null | 3.102706 | SCB-18767724 | ATLAGYCKSCLMQZ-UHFFFAOYSA-N | O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1 | O=C(c1cccnc1)N1CCCC(c2cccc(-c3ccccc3)n2)C1 | 377.12949 | 4.8168 | 46.09 | false | true | false |
Mol252 | 48247166 | CNC(=O)c1ccc(N(C)C2CCC2)nn1 | emolecules | 1.394504 | -0.232247 | 1.674586 | null | null | 1.605596 | SCB-75737544 | MTBLLXRMBJWENT-UHFFFAOYSA-N | CNC(=O)c1ccc(N(C)C2CCC2)nn1 | c1cnnc(NC2CCC2)c1 | 220.132411 | 0.8249 | 58.12 | false | true | false |
Mol253 | 48758418 | CC#CCNc1ccc(-n2cnnn2)c(C)c1 | emolecules | 1.323417 | -0.229335 | 1.287802 | null | null | 2.116618 | SCB-22032815 | UETBEMJAZGZXIW-UHFFFAOYSA-N | CC#CCNc1ccc(-n2cnnn2)c(C)c1 | c1ccc(-n2cnnn2)cc1 | 227.117095 | 1.40592 | 55.63 | true | false | false |
Mol254 | 830565 | Nc1nc2ccccc2nc1N1CCCC1 | emolecules | 2.36483 | -0.273006 | 1.474944 | null | null | 2.527158 | SCB-25902733 | LWWDIFFPFOZSSB-UHFFFAOYSA-N | Nc1nc2ccccc2nc1N1CCCC1 | c1ccc2nc(N3CCCC3)cnc2c1 | 214.121846 | 1.8122 | 55.04 | false | true | false |
Mol255 | 1539589 | CCn1c(=O)n(CC)c2cc(N)ccc21 | emolecules | 0.675687 | -0.089289 | 1.574031 | null | null | 1.300921 | SCB-63133294 | OIFYEFTYZRZGGE-UHFFFAOYSA-N | CCn1c(=O)n(CC)c2cc(N)ccc21 | O=c1[nH]c2ccccc2[nH]1 | 205.121512 | 1.425 | 52.95 | true | false | false |
Mol256 | 48613632 | Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1 | emolecules | 1.751756 | -0.173444 | 1.813914 | null | null | 3.001874 | SCB-22341650 | SHFUIWBGDRKMEP-UHFFFAOYSA-N | Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1 | O=C(NCc1nccc(N2CCCCC2)n1)c1ccccc1 | 344.140389 | 3.35872 | 58.12 | true | false | false |
Mol257 | 48613628 | COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1 | emolecules | 1.983662 | -0.61382 | 1.825945 | null | null | 3.021417 | SCB-11442070 | GYZJAPAXUOSPPX-UHFFFAOYSA-N | COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1 | O=C(NCc1nccc(N2CCCCC2)n1)c1ccccc1 | 340.189926 | 2.71392 | 67.35 | true | false | false |
Mol258 | 43805996 | CCc1nnc(NC(=O)Cc2cccc(F)c2)s1 | emolecules | 0.870462 | -0.040046 | 1.08636 | null | null | 1.88265 | SCB-68560759 | LPXIEGPVFXCKGL-UHFFFAOYSA-N | CCc1nnc(NC(=O)Cc2cccc(F)c2)s1 | O=C(Cc1ccccc1)Nc1nncs1 | 265.068511 | 2.4208 | 54.88 | false | true | false |
Mol259 | 15275058 | O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F | emolecules | 2.171024 | -0.173123 | 1.28892 | null | null | 3.040662 | SCB-90492515 | YQWSRNOQYWWXJR-UHFFFAOYSA-N | O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F | O=C(CN1CCCN(c2ccccn2)CC1)Nc1ccccc1 | 396.157324 | 3.3903 | 48.47 | true | false | false |
Mol260 | 16678763 | Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1 | emolecules | 2.177262 | -0.021923 | 1.409933 | null | null | 2.859453 | SCB-10975841 | FUZPKIULJCKZFG-UHFFFAOYSA-N | Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1 | O=C(CN1CCCN(c2ccccn2)CC1)Nc1ccccc1 | 392.182396 | 3.55962 | 48.47 | true | false | false |
Mol261 | 43643219 | O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1 | emolecules | 2.645353 | -0.069856 | 1.569959 | null | null | 3.290219 | SCB-12364637 | RIDKNFYWCILRMB-UHFFFAOYSA-N | O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1 | O=C(CN1CCCN(c2nccs2)CC1)Nc1ccccc1 | 350.09681 | 2.9473 | 48.47 | true | false | false |
Mol262 | 36647090 | COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1 | emolecules | 2.554656 | -0.144969 | 1.743902 | null | null | 3.290326 | SCB-88566247 | WYOOCFJYLODEMX-UHFFFAOYSA-N | COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1 | O=C(CN1CCCN(c2nccs2)CC1)Nc1ccccc1 | 360.161997 | 2.61092 | 57.7 | true | false | false |
Mol263 | 33324457 | CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1 | emolecules | 0.99326 | 0.191257 | 0.25042 | null | null | 2.245922 | SCB-95613499 | RLRAKWDCQVBBPK-UHFFFAOYSA-N | CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1 | O=C(Nc1ccn[nH]1)c1cccc2cn[nH]c12 | 283.14331 | 2.8358 | 86.46 | false | true | false |
Mol264 | 35986174 | Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1 | emolecules | 2.855807 | 1.33059 | 1.159567 | null | null | 3.327468 | SCB-11450161 | FCLMPLBYOSTGFB-UHFFFAOYSA-N | Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1 | c1ccc(OCCCNc2cc(Cn3cnc4ccccc43)ncn2)cc1 | 402.216809 | 3.95464 | 90.88 | true | false | false |
Mol265 | 151085 | COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1 | emolecules | 2.11845 | -0.079552 | 0.908485 | null | null | 3.345797 | SCB-16483830 | BSDADXDULNQSTH-UHFFFAOYSA-N | COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1 | O=C(CN1CCCC(c2cccc(-c3ccccc3)n2)C1)Nc1ccccn1 | 402.205576 | 3.9703 | 67.35 | false | true | false |
Mol266 | 31931312 | O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1 | emolecules | 0.675687 | 1.280369 | 1.770778 | null | null | 1.818912 | SCB-81773742 | DCCLNBJYQFOVEK-UHFFFAOYSA-N | O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1 | O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1 | 329.083412 | 2.4095 | 79.2 | false | true | false |
Mol267 | 48339568 | Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1 | emolecules | 2.045597 | 0.256253 | 1.745075 | null | null | 2.753003 | SCB-18812965 | UVTUBZVUHSPCCJ-UHFFFAOYSA-N | Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1 | O=C(c1cnoc1)N1CCCN(c2ccccc2)CC1 | 317.153955 | 2.78304 | 49.58 | false | true | false |
Mol268 | 48761324 | COCC1CCN(c2noc(-c3cccs3)n2)CC1 | emolecules | 1.597553 | -0.266547 | 1.109579 | null | null | 2.511771 | SCB-23688260 | JSENPFQTOSTPRN-UHFFFAOYSA-N | COCC1CCN(c2noc(-c3cccs3)n2)CC1 | c1csc(-c2nc(N3CCCCC3)no2)c1 | 279.104148 | 2.6609 | 51.39 | false | true | false |
Mol269 | 33297195 | NC(=O)COc1ccccc1-c1ccccc1 | emolecules | 1.412612 | -0.207162 | 1.591176 | null | null | 1.878757 | SCB-95022684 | YOHQRRLVGLSQEG-UHFFFAOYSA-N | NC(=O)COc1ccccc1-c1ccccc1 | c1ccc(-c2ccccc2)cc1 | 227.094629 | 2.2177 | 52.32 | true | false | false |
Mol270 | 46034633 | Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1 | emolecules | 1.306875 | -0.042965 | 1.573568 | null | null | 2.384556 | SCB-38588099 | LSSCZGRJDSIRCD-UHFFFAOYSA-N | Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1 | c1ccc(-c2cc(CNc3ccncn3)on2)cc1 | 312.138639 | 3.80806 | 63.84 | false | true | false |
Mol271 | 42961554 | Cc1cccn(Cc2cccc(F)c2)c1=O | emolecules | 0.675687 | -0.185804 | 1.377488 | null | null | 1.857248 | SCB-91386099 | UBVGQRAYIUDUDL-UHFFFAOYSA-N | Cc1cccn(Cc2cccc(F)c2)c1=O | O=c1ccccn1Cc1ccccc1 | 217.090292 | 2.34412 | 22 | true | false | false |
Mol272 | 31856266 | C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | emolecules | 0.675687 | 2.209515 | 1.609061 | null | null | 1.809267 | SCB-67061710 | DETNBDAAMJKPIT-AWEZNQCLSA-N | C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCCC1 | 342.205576 | 1.9774 | 61.34 | false | true | false |
Mol273 | 72973342 | Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1 | emolecules | 1.817797 | 1.78626 | 0.49276 | null | null | 2.487878 | SCB-70062564 | LBFYQISQYCGDDW-UHFFFAOYSA-N | Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1 | O=C1NCCC12CCN(c1ccncc1-c1ccc(-c3cn[nH]c3)cc1)CC2 | 421.166938 | 3.909 | 63.05 | false | true | false |
Mol274 | 23816897 | Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1 | emolecules | 0.675687 | 1.367693 | 1.39794 | null | null | 1.510451 | SCB-91366609 | HAYCWGLQQDMNBN-UHFFFAOYSA-N | Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1 | c1ccc(-c2cn(CC3CCN(Cc4c[nH]cn4)CC3)nn2)cc1 | 350.221895 | 3.19724 | 62.63 | false | true | false |
Mol275 | 24126665 | Clc1ccc2c(Oc3cccnc3)ncnc2c1 | emolecules | 1.222404 | -0.184449 | 1.598462 | null | null | 1.671839 | SCB-28805362 | BKZSMFBVILYNOQ-UHFFFAOYSA-N | Clc1ccc2c(Oc3cccnc3)ncnc2c1 | c1cncc(Oc2ncnc3ccccc23)c1 | 257.03559 | 3.4705 | 47.9 | false | true | false |
Mol276 | 13331036 | CC(C)(C)c1csc(NC(=O)C2CC2)n1 | emolecules | 1.306168 | -0.197768 | 1.465977 | null | null | 1.949546 | SCB-56808761 | WJQJIPWZVJDCEX-UHFFFAOYSA-N | CC(C)(C)c1csc(NC(=O)C2CC2)n1 | O=C(Nc1nccs1)C1CC1 | 224.098334 | 2.7891 | 41.99 | false | true | false |
Mol277 | 23671374 | Cc1ccc(C(=O)Nc2ncccc2C)s1 | emolecules | 0.827563 | -0.177904 | 1.577492 | null | null | 1.5388 | SCB-45819355 | DCJYYPNKBUFRGL-UHFFFAOYSA-N | Cc1ccc(C(=O)Nc2ncccc2C)s1 | O=C(Nc1ccccn1)c1cccs1 | 232.067034 | 3.01224 | 41.99 | false | true | false |
Mol278 | 37009025 | CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1 | emolecules | 0.675687 | 1.812496 | 1.797268 | null | null | 1.02792 | SCB-72231868 | RNTJYOROXAQAGK-UHFFFAOYSA-N | CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1 | O=C(CCN1CCOC1=O)N1CCNCC1 | 311.184506 | 0.5456 | 70.16 | false | true | false |
Mol279 | 151211 | COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1 | emolecules | 2.056054 | -0.180718 | 1.412124 | null | null | 2.945827 | SCB-73554004 | KVPXCIGCPLOMDY-UHFFFAOYSA-N | COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1 | O=C(C1CCCC1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | 378.230728 | 4.5772 | 42.43 | false | true | false |
Mol280 | 6116580 | O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1 | emolecules | 2.399487 | -0.103348 | 1.635986 | null | null | 3.5846 | SCB-10283992 | BYXOBSBAQAKJRU-FQEVSTJZSA-N | O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1 | O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCc2ccccc2C1 | 368.165541 | 4.1369 | 23.55 | true | false | false |
Mol281 | 16159378 | O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1 | emolecules | 0.675687 | 1.89253 | 1.718253 | null | null | 2.802245 | SCB-71861739 | IJACJRVWMKOYGH-UHFFFAOYSA-N | O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1 | O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1 | 352.189926 | 1.8563 | 58.75 | false | true | false |
Mol282 | 44107241 | O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12 | emolecules | 1.854919 | -0.010527 | 0.117271 | null | null | 3.061236 | SCB-52954968 | DPFALTRSWVGDCG-UHFFFAOYSA-N | O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12 | O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12 | 357.147727 | 4.8512 | 68.02 | false | true | false |
Mol283 | 32106016 | CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1 | emolecules | 1.933285 | 1.015287 | 1.306854 | null | null | 2.845618 | SCB-10632952 | PCTQNBVXGBOKAF-UHFFFAOYSA-N | CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1 | O=C(CNc1ccccc1)NC1CCCCC1 | 296.163711 | 2.33716 | 79.92 | false | true | false |
Mol284 | 32127001 | Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1 | emolecules | 1.122445 | -0.166823 | 1.677972 | null | null | 2.702889 | SCB-26454262 | WKFWNPJGXDNTIH-UHFFFAOYSA-N | Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1 | c1ccc(CNC2(c3ncon3)CCCC2)cc1 | 282.148061 | 2.8088 | 74.74 | false | true | false |
Mol285 | 49330331 | CN(CCC1CCCCC1)C(=O)c1ccon1 | emolecules | 1.606424 | -0.223743 | 1.844601 | null | null | 2.98772 | SCB-11250012 | CNCLBGOKUXFRLX-UHFFFAOYSA-N | CN(CCC1CCCCC1)C(=O)c1ccon1 | O=C(NCCC1CCCCC1)c1ccon1 | 236.152478 | 2.717 | 46.34 | false | true | false |
Mol286 | 32176681 | CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1 | emolecules | 1.881681 | 1.657435 | 1.817301 | null | null | 2.180696 | SCB-21736072 | HOMJAAIVTDVQJA-IZHYLOQSSA-N | CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1 | O=C1Nc2ccccc2/C1=C(/Nc1ccccc1)c1ccccc1 | 440.221226 | 4.3825 | 64.68 | true | false | false |
Mol287 | 300525339 | CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 | emolecules | 0.890141 | 1.615491 | 1.698535 | null | null | 2.321514 | SCB-59492390 | DNYBIOICMDTDAP-UHFFFAOYSA-N | CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 | c1ccc(CNc2ccnc3ccnn23)cc1 | 380.268845 | 4.3958 | 80.27 | false | true | false |
Mol288 | 17400188 | COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O | emolecules | 2.208962 | 1.961286 | 1.72746 | null | null | 2.397159 | SCB-67354713 | DRZXDZYWZSKFDL-UHFFFAOYSA-N | COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O | O=C1c2ccccc2S(=O)(=O)N1COc1cc(=O)n2cccc(OCCN3CCCCC3)c2n1 | 556.19917 | 2.8722 | 119.75 | false | true | false |
Mol289 | 30151761 | O=C(O)c1ccc(N2CCCC2)c(F)c1 | emolecules | 0.675687 | -0.062995 | 1.435844 | null | null | 1.159868 | SCB-37572172 | HXPJLYBFMBIXKY-UHFFFAOYSA-N | O=C(O)c1ccc(N2CCCC2)c(F)c1 | c1ccc(N2CCCC2)cc1 | 209.085207 | 2.1241 | 40.54 | false | true | false |
Mol290 | 20173881 | Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1 | emolecules | 1.681341 | -0.252622 | 0.988113 | null | null | 2.33028 | SCB-60116118 | KCCLSEQIYOCTAB-UHFFFAOYSA-N | Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1 | c1ccc(Oc2ccccn2)cc1 | 224.094963 | 3.36242 | 45.91 | true | false | false |
Mol291 | 42923335 | Cc1cc(NC(=O)C2CCOCC2)sn1 | emolecules | 0.675687 | -0.041048 | 1.751818 | null | null | 1.02792 | SCB-94486646 | CFBLMNXPNQKSAZ-UHFFFAOYSA-N | Cc1cc(NC(=O)C2CCOCC2)sn1 | O=C(Nc1ccns1)C1CCOCC1 | 226.077599 | 1.81662 | 51.22 | false | true | false |
Mol292 | 300449850 | O=C(CC1CCNCC1)NCCc1ccccc1F | emolecules | 0.675687 | 0.94399 | 1.767082 | null | null | 1.341157 | SCB-86751947 | MTXDWBWISNEPFU-UHFFFAOYSA-N | O=C(CC1CCNCC1)NCCc1ccccc1F | O=C(CC1CCNCC1)NCCc1ccccc1 | 264.163792 | 1.8741 | 41.13 | false | true | false |
Mol293 | 29566339 | N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1 | emolecules | 0.764176 | -0.006532 | 1.398981 | null | null | 1.82857 | SCB-65603703 | AMBFQWGJIXBICC-UHFFFAOYSA-N | N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1 | O=C1CCCN1CCc1nc(-c2ccccc2)cs1 | 297.093583 | 2.84668 | 56.99 | false | true | false |
Mol294 | 32391674 | N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1 | emolecules | 1.753621 | 0.351543 | 1.718086 | null | null | 2.645034 | SCB-50780370 | UHGNPLIXRLQWLF-UHFFFAOYSA-N | N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1 | O=C(NCC1=CCCN(Cc2ccccc2)C1)c1cccs1 | 337.124883 | 3.18188 | 56.13 | false | true | false |
Mol295 | 44551318 | CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O | emolecules | 0.675687 | 0.182053 | 1.522314 | null | null | 1.02792 | SCB-73851072 | JVVNYKFSTHMDDT-UHFFFAOYSA-N | CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O | c1ccccc1 | 272.083078 | 0.99992 | 75.71 | true | false | false |
Mol296 | Z1169976242 | C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1 | enamineHTS | 0.675687 | -0.135635 | 1.695044 | null | null | 1.107108 | SCB-47200365 | ZGJUBYKEZHRISJ-UHFFFAOYSA-N | C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1 | c1nc(Cc2noc(C3CCNCC3)n2)no1 | 287.138225 | 1.16442 | 81.08 | false | true | false |
Mol297 | 36256386 | Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1 | emolecules | 0.87616 | 0.357543 | 1.525951 | null | null | 2.33028 | SCB-10730092 | POOIIHCZVNVDMY-UHFFFAOYSA-N | Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1 | O=C(Nc1ccnn1Cc1ccco1)c1ccncc1 | 282.111676 | 2.48012 | 72.95 | false | true | false |
Mol298 | 44402919 | NC(=O)Cn1cc(-c2ccc(F)cc2)cn1 | emolecules | 0.675687 | -0.060597 | 1.446692 | null | null | 1.02792 | SCB-76978669 | OOVBAFXHCLBYKD-UHFFFAOYSA-N | NC(=O)Cn1cc(-c2ccc(F)cc2)cn1 | c1ccc(-c2cn[nH]c2)cc1 | 219.08079 | 1.1745 | 60.91 | false | true | false |
Mol299 | 19625558 | CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1 | emolecules | 0.675687 | 1.694011 | 1.541829 | null | null | 1.02792 | SCB-51513287 | SXGQRRBYBJLHPW-UHFFFAOYSA-N | CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1 | O=C1CN(CC(=O)Nc2ccccc2)CCN1 | 279.138305 | 0.6104 | 52.65 | false | true | false |
Mol300 | 15267170 | Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1 | emolecules | 2.148473 | 0.036544 | 1.390935 | null | null | 2.808265 | SCB-10071659 | NALDYYUBMWHMEM-UHFFFAOYSA-N | Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1 | O=C(CN1CCCN(c2ccccn2)CC1)Nc1ccccc1 | 410.172974 | 3.69872 | 48.47 | true | false | false |