smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1/C=N/c1nnc(Cn2c(C)[nH+]c3ccccc32)s1 ZINC000043070534 205099715 /nfs/dbraw/zinc/09/97/15/205099715.db2.gz AZAXNYZKPGRSEQ-RGVLZGJSSA-N 1 2 363.446 4.004 1 30 FIEFLO CC[C@@H]1CC[C@@]2(C1)[NH+]=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 ZINC000064586055 205300583 /nfs/dbraw/zinc/30/05/83/205300583.db2.gz IOFPKNOWAZVTNF-ASSNKEHSSA-N 1 2 364.449 4.155 1 30 FIEFLO N#Cc1cc(C(=O)c2ccc(-n3cc[nH+]c3)cc2)n2c1ccc1ccccc12 ZINC000040393096 205067931 /nfs/dbraw/zinc/06/79/31/205067931.db2.gz QIQNZDAUUYGSPV-UHFFFAOYSA-N 1 2 362.392 4.381 1 30 FIEFLO CC[C@H]1CC[C@@]2(C1)[NH+]=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 ZINC000064586057 205300486 /nfs/dbraw/zinc/30/04/86/205300486.db2.gz IOFPKNOWAZVTNF-ZSEKCTLFSA-N 1 2 364.449 4.155 1 30 FIEFLO C=CCn1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCC(C)C)c1=O ZINC000038142844 206336233 /nfs/dbraw/zinc/33/62/33/206336233.db2.gz BANWQHNYPLPRRL-UHFFFAOYSA-N 1 2 374.488 4.433 1 30 FIEFLO CN(C)c1ccc(/C=[NH+]/N2C(=O)c3ccccc3N[C@@H]2c2ccccc2)cc1 ZINC000049802701 221028161 /nfs/dbraw/zinc/02/81/61/221028161.db2.gz MMFKGZDUQXTJEY-OLCUMFGGSA-N 1 2 370.456 4.353 1 30 FIEFLO COc1ccc2[nH+]c(-c3ccccc3)cc(NN=Cc3ccncc3)c2c1 ZINC000064600074 205301931 /nfs/dbraw/zinc/30/19/31/205301931.db2.gz HEWQAKFGGGUESR-IWIPYMOSSA-N 1 2 354.413 4.173 1 30 FIEFLO C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@H]1n1cc[nH+]c1 ZINC000066157583 205364412 /nfs/dbraw/zinc/36/44/12/205364412.db2.gz RLCNNGQPPXIUAX-VKJLSQKXSA-N 1 2 367.836 4.480 1 30 FIEFLO CN(C)/C=[NH+]/c1c(C=O)c(-c2ccccc2)nn1-c1ccccc1Cl ZINC000102393492 209234829 /nfs/dbraw/zinc/23/48/29/209234829.db2.gz NBIBJVOUIIPKCF-FYJGNVAPSA-N 1 2 352.825 4.227 1 30 FIEFLO Clc1ccc2c(c1)OC[C@H](n1cc[nH+]c1)/C2=N\OCc1ccccc1 ZINC000034609210 208105586 /nfs/dbraw/zinc/10/55/86/208105586.db2.gz IKDLFJWJRSCUIS-UBZKEQBWSA-N 1 2 353.809 4.091 1 30 FIEFLO Clc1ccc2c(c1)OC[C@@H](n1cc[nH+]c1)/C2=N\OCc1ccccc1 ZINC000034609211 208105668 /nfs/dbraw/zinc/10/56/68/208105668.db2.gz IKDLFJWJRSCUIS-LLWUOSFCSA-N 1 2 353.809 4.091 1 30 FIEFLO Cc1cccnc1Nc1nc(-c2cccc(C#N)c2)c(-n2cc[nH+]c2)s1 ZINC000095556211 209078948 /nfs/dbraw/zinc/07/89/48/209078948.db2.gz CPRZIJNONQTTAX-UHFFFAOYSA-N 1 2 358.430 4.315 1 30 FIEFLO C#CC[NH+]1CCC2(CC1)c1ccccc1Oc1ccc(Cl)cc1C2=O ZINC000060051752 206683411 /nfs/dbraw/zinc/68/34/11/206683411.db2.gz OZJSDPWRUYKBNJ-UHFFFAOYSA-N 1 2 351.833 4.295 1 30 FIEFLO CN(C)/C=[NH+]/c1c(C=O)c(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000006665192 207152669 /nfs/dbraw/zinc/15/26/69/207152669.db2.gz SDTFXMGLISCQCQ-FYJGNVAPSA-N 1 2 352.825 4.227 1 30 FIEFLO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](n1cc[nH+]c1)C2=O ZINC000005543074 207104941 /nfs/dbraw/zinc/10/49/41/207104941.db2.gz FJTZEZQHMRVBGI-ZWZXKMJASA-N 1 2 352.478 4.135 1 30 FIEFLO COc1ccc(/C=N/c2nnc(Cn3c(C)[nH+]c4ccccc43)s2)cc1 ZINC000043079170 208299873 /nfs/dbraw/zinc/29/98/73/208299873.db2.gz YVYLORKGLISOSG-RGVLZGJSSA-N 1 2 363.446 4.004 1 30 FIEFLO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1c[nH]c[nH+]1 ZINC000013765667 211058721 /nfs/dbraw/zinc/05/87/21/211058721.db2.gz AQOMKZOLSRMOLZ-LHZXLZLDSA-N 1 2 354.494 4.129 1 30 FIEFLO C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@@H]1n1cc[nH+]c1 ZINC000066157587 221243311 /nfs/dbraw/zinc/24/33/11/221243311.db2.gz RLCNNGQPPXIUAX-KEVKDDMLSA-N 1 2 367.836 4.480 1 30 FIEFLO C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@H]1n1cc[nH+]c1 ZINC000066112709 221241554 /nfs/dbraw/zinc/24/15/54/221241554.db2.gz RIHDFCZNDAOVEA-VKJLSQKXSA-N 1 2 367.836 4.480 1 30 FIEFLO CCOC(=O)C(C=Nc1cccc(-c2cc(C)[nH+]c(C)c2)c1)C(=O)OCC ZINC000100015463 222231907 /nfs/dbraw/zinc/23/19/07/222231907.db2.gz BBIIDGLNLQNSEB-XRLPKMTFSA-N 1 2 368.433 4.437 1 30 FIEFLO N#Cc1cccc(C2=[NH+]CC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)c1 ZINC000034281840 210245802 /nfs/dbraw/zinc/24/58/02/210245802.db2.gz BBDAERKIAOKZLY-UHFFFAOYSA-N 1 2 359.379 4.130 1 30 FIEFLO C=CCNC(=O)c1ccc2c(c1)[NH+]=C(c1ccc(F)cc1)N(CCCC)C2 ZINC000049762580 210061627 /nfs/dbraw/zinc/06/16/27/210061627.db2.gz FNGQZEQOGHKRIX-UHFFFAOYSA-N 1 2 365.452 4.436 1 30 FIEFLO C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@H]1n1cc[nH+]c1 ZINC000066112710 221241164 /nfs/dbraw/zinc/24/11/64/221241164.db2.gz RIHDFCZNDAOVEA-PCNADQRCSA-N 1 2 367.836 4.480 1 30 FIEFLO COc1ccc2c(NN=Cc3cccc(C)n3)cc(-c3ccccc3)[nH+]c2c1 ZINC000064417371 212037334 /nfs/dbraw/zinc/03/73/34/212037334.db2.gz VCUMFJJKZPZIIP-IWIPYMOSSA-N 1 2 368.440 4.482 1 30 FIEFLO CN(C)/C=[NH+]/c1c(C=O)c(-c2ccccc2)nn1-c1cccc(Cl)c1 ZINC000102399751 222294932 /nfs/dbraw/zinc/29/49/32/222294932.db2.gz SUGXOMZYAXSNCG-FYJGNVAPSA-N 1 2 352.825 4.227 1 30 FIEFLO C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@@H]1n1cc[nH+]c1 ZINC000066112712 221241721 /nfs/dbraw/zinc/24/17/21/221241721.db2.gz RIHDFCZNDAOVEA-KEVKDDMLSA-N 1 2 367.836 4.480 1 30 FIEFLO C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@@H]1n1cc[nH+]c1 ZINC000066157586 221242595 /nfs/dbraw/zinc/24/25/95/221242595.db2.gz RLCNNGQPPXIUAX-UOPBXGRVSA-N 1 2 367.836 4.480 1 30 FIEFLO CC(=O)n1cc(/C=C2\C[N@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000013470155 220068682 /nfs/dbraw/zinc/06/86/82/220068682.db2.gz BKHHGOOGUZLGME-DEDYPNTBSA-N 1 2 358.441 4.160 1 30 FIEFLO CC(=O)n1cc(/C=C2\C[N@@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000013470155 220068685 /nfs/dbraw/zinc/06/86/85/220068685.db2.gz BKHHGOOGUZLGME-DEDYPNTBSA-N 1 2 358.441 4.160 1 30 FIEFLO CN(C)c1ccc(/C=[NH+]/N2C(=O)c3ccccc3N[C@H]2c2ccccc2)cc1 ZINC000049802700 221027635 /nfs/dbraw/zinc/02/76/35/221027635.db2.gz MMFKGZDUQXTJEY-ZHNJOBQTSA-N 1 2 370.456 4.353 1 30 FIEFLO C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@@H]1n1cc[nH+]c1 ZINC000066112711 221241584 /nfs/dbraw/zinc/24/15/84/221241584.db2.gz RIHDFCZNDAOVEA-UOPBXGRVSA-N 1 2 367.836 4.480 1 30 FIEFLO CC[C@@H]1CC[C@]2(C1)[NH+]=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 ZINC000064586051 221148893 /nfs/dbraw/zinc/14/88/93/221148893.db2.gz IOFPKNOWAZVTNF-LRTDBIEQSA-N 1 2 364.449 4.155 1 30 FIEFLO