Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
7301 |
LON-WEI-4d77710c-49_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccccn3 |
−5.0
± 0.4
|
7302 |
LON-WEI-5e7d1b3e-59_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 |
−5.0
± 0.4
|
7303 |
EDG-MED-ba1ac7b9-10_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6ccn[nH]6 |
−5.0
± 0.4
|
7304 |
RAL-THA-8416115c-9_2
|
|
CN(C)C(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.0
± 0.4
|
7305 |
EN300-14767_3_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CCCN(C5)C(=O)N |
−5.0
± 0.2
|
7306 |
EN300-214552_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6c([nH]c(=O)[nH]6)nc5 |
−5.0
± 0.2
|
7307 |
ALP-UNI-0676e700-12_1
|
|
Cc1ccc(=O)n(n1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.0
± 0.4
|
7308 |
MAK-UNK-ffc90da7-4_2
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.0
± 0.6
|
7309 |
EDG-MED-ba1ac7b9-27_7
|
|
C[C@@H]1C[N@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CCO |
−5.0
± 0.7
|
7310 |
BEN-DND-f2e727cd-6_1
|
|
C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−5.0
± 0.3
|
7311 |
MAK-UNK-c749d764-15_3
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−5.0
± 0.7
|
7312 |
MAT-POS-b5746674-102_1
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−5.0
± 0.7
|
7313 |
JOH-UNI-ea72002d-5_2
|
|
C=CS(=O)(=O)NN(c1cncc2c1cccc2)C(=O)[C@]3(CCOc4c3cc(cc4)Cl)F |
−5.0
± 0.5
|
7314 |
MAT-POS-b5746674-106_2
|
|
C[C@H](c1ccncc1)N(CCCOC)C(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−5.0
± 0.7
|
7315 |
LON-WEI-5e7d1b3e-29_1
|
|
CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−5.0
± 0.7
|
7316 |
EDG-MED-ba1ac7b9-9_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6[nH]ncn6 |
−5.0
± 0.4
|
7317 |
ALP-POS-5bb456a5-2_3
|
|
C[C@@H]1C[N@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−5.0
± 0.6
|
7318 |
LON-WEI-4d77710c-12_1
|
|
CCOC(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−5.0
± 0.7
|
7319 |
MAK-UNK-c749d764-10_1
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−4.9
± 0.4
|
7320 |
EDG-MED-ba1ac7b9-20_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@@H]5CC(F)F |
−4.9
± 0.4
|
7321 |
LON-WEI-4d77710c-50_2
|
|
CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−4.9
± 0.7
|
7322 |
EN300-13499_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCCCNC(=O)N |
−4.9
± 0.2
|
7323 |
DAR-DIA-9e4459de-11_11
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−4.9
± 0.6
|
7324 |
LON-WEI-5e7d1b3e-5_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(c(c3)OC)OC |
−4.9
± 0.4
|
7325 |
MAK-UNK-c749d764-21_3
|
|
CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−4.9
± 0.5
|
7326 |
JOH-SUS-a69c159d-4_2
|
|
c1ccc2c(c1)c(cnc2C(F)(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−4.9
± 0.3
|
7327 |
LON-WEI-5e7d1b3e-30_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccccc4s3 |
−4.9
± 0.5
|
7328 |
EN300-6473108_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6cccnn6n5 |
−4.9
± 0.2
|
7329 |
JOH-UNI-ea72002d-7_2
|
|
c1ccc2c(c1)cncc2N(C(=O)[C@H]3CCOc4c3cc(cc4)Cl)NS(=O)(=O)F |
−4.9
± 0.3
|
7330 |
MAK-UNK-c749d764-16_6
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F)O |
−4.9
± 0.3
|
7331 |
MAK-UNK-c749d764-18_5
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−4.9
± 0.5
|
7332 |
MAK-UNK-c749d764-15_10
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)OCC4CCCCC4 |
−4.9
± 0.5
|
7333 |
EN300-1725538_2_1_1 |
|
Cn1cc(nc1)C[C@@H](C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−4.9
± 0.2
|
7334 |
MAK-UNK-c749d764-5_6
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−4.9
± 0.4
|
7335 |
MAK-UNK-c749d764-16_1
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)O |
−4.9
± 0.5
|
7336 |
JOH-UNI-50ce7ec3-4_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−4.8
± 0.6
|
7337 |
EDG-MED-90036822-23_2
|
|
C[C@H](CCc1c(n[nH]n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)[NH3+] |
−4.8
± 0.3
|
7338 |
ALP-UNI-0676e700-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cc5)OCC(=O)N |
−4.8
± 0.2
|
7339 |
MAT-POS-b5746674-34_2
|
|
CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−4.8
± 0.5
|
7340 |
MAK-UNK-c749d764-15_15
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F)OCC4CCCCC4 |
−4.8
± 0.4
|
7341 |
EN300-27341_3_2_1 |
|
CS(=O)(=O)[N@@]1CCC[C@H](C1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.8
± 0.3
|
7342 |
MAT-POS-1f3f1a6f-5_2
|
|
c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4ccc(c(c4)Cl)Cl)[O-] |
−4.8
± 0.2
|
7343 |
MAT-POS-af71705c-2_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3=[NH+]N(CC3)c4ccccc4 |
−4.8
± 0.6
|
7344 |
LON-WEI-4d77710c-53_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC[N@H+](C3)Cc4ccccc4F |
−4.8
± 0.6
|
7345 |
MAT-POS-b5746674-102_2
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−4.8
± 0.9
|
7346 |
LON-WEI-5e7d1b3e-23_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F |
−4.8
± 0.4
|
7347 |
BEN-DND-f2e727cd-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[NH2+]Cc4c3cc(cc4)Cl |
−4.8
± 0.3
|
7348 |
DAR-DIA-0d514e7d-31_11
|
|
C[C@@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−4.8
± 0.3
|
7349 |
MAT-POS-b5746674-101_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@H](C3)c4ccccc4 |
−4.8
± 0.6
|
7350 |
LON-WEI-4d77710c-29_1
|
|
CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.8
± 0.7
|
7351 |
DAR-DIA-0d514e7d-32_11
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl |
−4.8
± 0.3
|
7352 |
LAU-MED-88a3970a-10_1
|
|
CS(=O)(=O)CCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−4.8
± 0.4
|
7353 |
VLA-UNK-f702bf1c-7_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCN6CC[NH2+]CC6 |
−4.8
± 0.4
|
7354 |
LAU-MED-88a3970a-16_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4CCS(=O)(=O)N)Cl |
−4.8
± 0.4
|
7355 |
EN300-301416_3_1_1 |
|
CS(=O)(=O)N1CCC(CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.8
± 0.3
|
7356 |
EN300-7543132_2_1_1 |
|
C[NH+](C)CCn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.8
± 0.2
|
7357 |
ALP-POS-5bb456a5-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 |
−4.7
± 0.5
|
7358 |
EN300-2989643_2_1_1 |
|
Cn1c(cc(n1)OC)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.7
± 0.2
|
7359 |
MAK-UNK-c749d764-16_8
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)O |
−4.7
± 0.4
|
7360 |
EN300-151268_1_2_1 |
|
C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[N@@]5[N@](S5(=O)=O)C(C)C |
−4.7
± 0.6
|
7361 |
JAG-UCB-706446eb-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)[O-] |
−4.7
± 0.2
|
7362 |
DAR-DIA-9e4459de-11_13
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−4.7
± 0.8
|
7363 |
MIC-UNK-91acba05-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CNC(=O)c4c3cc(cc4)Cl |
−4.7
± 0.3
|
7364 |
MAT-POS-b5746674-37_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 |
−4.7
± 0.5
|
7365 |
EN300-42591_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CNC(=O)NC5CC5 |
−4.7
± 0.2
|
7366 |
MAK-UNK-f481d203-4_1
|
|
c1ccc(cc1)[C@@H](C(=O)Nc2cncc3c2cccc3)[NH3+] |
−4.7
± 0.4
|
7367 |
RAL-THA-8416115c-8_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CC(=O)N |
−4.7
± 0.3
|
7368 |
ALP-POS-ce760d3f-8_2
|
|
c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl |
−4.69
± 0.09
|
7369 |
MAT-POS-b5746674-106_1
|
|
C[C@@H](c1ccncc1)N(CCCOC)C(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.7
± 0.4
|
7370 |
EN300-107740_1_1_4 |
|
C[C@H]1N[NH2+][N@H+](N1)CCNC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.7
± 0.4
|
7371 |
DAR-DIA-5ff57136-1_1_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)N(c3cncc4c3cccc4)C(=O)C=C)Cl |
−4.7
± 0.7
|
7372 |
LON-WEI-5e7d1b3e-6_1
|
|
CC(=O)c1cccc(c1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.7
± 0.4
|
7373 |
EDG-MED-971238d3-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)[O-] |
−4.7
± 0.2
|
7374 |
MAK-UNK-8be7dca9-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)[O-] |
−4.7
± 0.1
|
7375 |
MAT-POS-b5746674-98_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 |
−4.6
± 0.8
|
7376 |
LON-WEI-5e7d1b3e-34_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@H](C3)c4ccccc4 |
−4.6
± 0.5
|
7377 |
EN300-83529_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5nc6ncccn6n5 |
−4.6
± 0.2
|
7378 |
LON-WEI-4d77710c-6_1
|
|
CC(=O)c1cccc(c1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.6
± 0.3
|
7379 |
EN300-249093_1_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CC(=O)N |
−4.6
± 0.3
|
7380 |
MAK-UNK-c749d764-18_1
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−4.6
± 0.5
|
7381 |
EDG-MED-ba1ac7b9-26_4
|
|
C[C@@H]1C[N@H+]([C@H](CN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO |
−4.6
± 0.5
|
7382 |
LON-WEI-5e7d1b3e-47_1
|
|
CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.6
± 0.3
|
7383 |
MAT-POS-66a736cf-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCS(=O)(=O)c4c3cc(cc4)Cl |
−4.6
± 0.3
|
7384 |
MIC-UNK-cdc2493e-13_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCC(CC4)[NH+]5CCCCC5 |
−4.6
± 0.6
|
7385 |
EN300-399606_2_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5C=C6[C@H](CCCN6N5)O |
−4.6
± 0.2
|
7386 |
MAT-POS-2bb0cf2b-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH3+] |
−4.6
± 0.4
|
7387 |
LON-WEI-5e7d1b3e-12_1
|
|
CCOC(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.6
± 0.4
|
7388 |
MAK-UNK-c749d764-3_5
|
|
CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@@H]4CCC[C@@H]([C@H]4O)C(F)F |
−4.6
± 0.7
|
7389 |
LON-WEI-4d77710c-7_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@H+]3CCc4ccccc4C3 |
−4.6
± 0.7
|
7390 |
EN300-188356_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]5(CCOC5)F |
−4.6
± 0.2
|
7391 |
MIC-UNK-5a93dd5f-5_6
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.6
± 0.5
|
7392 |
LON-WEI-5e7d1b3e-21_1
|
|
Cc1cccnc1NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.6
± 0.5
|
7393 |
DAR-DIA-0d514e7d-32_12
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl |
−4.6
± 0.3
|
7394 |
LON-WEI-5e7d1b3e-45_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 |
−4.5
± 0.5
|
7395 |
VLA-UCB-1dbca3b4-17_1
|
|
c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4cccc(c4)Cl)[O-] |
−4.5
± 0.3
|
7396 |
LON-WEI-4d77710c-45_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 |
−4.5
± 0.6
|
7397 |
MAT-POS-b5746674-105_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CC[NH+](CC3)Cc4ccccc4 |
−4.5
± 0.8
|
7398 |
LON-WEI-5e7d1b3e-7_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 |
−4.5
± 0.6
|
7399 |
MAK-UNK-c749d764-24_5
|
|
CCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−4.5
± 0.5
|
7400 |
RAL-THA-8416115c-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)CC(=O)[O-] |
−4.5
± 0.3
|