smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Nc1nc(N2CCCC2)[nH+]c2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000096254262 569387979 /nfs/dbraw/zinc/38/79/79/569387979.db2.gz ZOGOULZVEHBNSU-UHFFFAOYSA-N 1 2 426.546 2.516 40 30 IFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2CCc2ccccc2)c2ccc(OC)cc2OC)CC1 ZINC000035310845 518867560 /nfs/dbraw/zinc/86/75/60/518867560.db2.gz JRPUJRODGPZSQR-DEOSSOPVSA-N 1 2 448.571 2.826 40 30 IFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc(OC)ccc2OC)CC1 ZINC000022929224 557277592 /nfs/dbraw/zinc/27/75/92/557277592.db2.gz NMFNPFDXDLEUIW-HSZRJFAPSA-N 1 2 434.544 2.632 40 30 IFEBLO C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216886019 568858730 /nfs/dbraw/zinc/85/87/30/568858730.db2.gz NCQAJSGOCSFHHJ-UHFFFAOYSA-N 1 2 429.542 2.581 40 30 IFEBLO C#CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408569806 555913300 /nfs/dbraw/zinc/91/33/00/555913300.db2.gz YAOXVVUTIRNNQS-BPAHWYKVSA-N 1 2 441.871 2.929 40 30 IFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(OC)cc2OC)CC1 ZINC000022929186 557277568 /nfs/dbraw/zinc/27/75/68/557277568.db2.gz TYFNVXSUYSDXOH-HSZRJFAPSA-N 1 2 434.544 2.632 40 30 IFEBLO C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+]NC(N)=N[N+](=O)[O-] ZINC000408975502 556906006 /nfs/dbraw/zinc/90/60/06/556906006.db2.gz LDNUNWVUXILLBK-RHJMSYDWSA-N 1 2 446.512 2.992 40 30 IFEBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)CC1 ZINC000216870270 557160053 /nfs/dbraw/zinc/16/00/53/557160053.db2.gz ODFGTFMDQCGTKR-UHFFFAOYSA-N 1 2 432.933 2.594 40 30 IFEBLO CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000036627634 569124940 /nfs/dbraw/zinc/12/49/40/569124940.db2.gz IDAKJPBADSGDBF-UHFFFAOYSA-N 1 2 428.518 2.942 40 30 IFEBLO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020310228 569359977 /nfs/dbraw/zinc/35/99/77/569359977.db2.gz WIYJHRZBFYSQOB-HXUWFJFHSA-N 1 2 426.469 2.549 40 30 IFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2ccc(OC)cc2OC)CC1 ZINC000022929188 557277490 /nfs/dbraw/zinc/27/74/90/557277490.db2.gz TYFNVXSUYSDXOH-QHCPKHFHSA-N 1 2 434.544 2.632 40 30 IFEBLO C#CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408569809 555913265 /nfs/dbraw/zinc/91/32/65/555913265.db2.gz YAOXVVUTIRNNQS-JYRDAUFZSA-N 1 2 441.871 2.929 40 30 IFEBLO C#CC[NH+]1CCN(Cn2nc3n(c2=S)c2ccccc2c(=O)n3-c2ccc(C)cc2)CC1 ZINC000022921974 556340892 /nfs/dbraw/zinc/34/08/92/556340892.db2.gz UBGAVRDALZBGDL-UHFFFAOYSA-N 1 2 444.564 2.686 40 30 IFEBLO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)COc2ccc(Cl)cc2)n1 ZINC000014729859 556436343 /nfs/dbraw/zinc/43/63/43/556436343.db2.gz RBSVJAGHGCVLGU-UHFFFAOYSA-N 1 2 427.896 2.676 40 30 IFEBLO Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)COc2ccc(Cl)cc2)n1 ZINC000014729859 556436345 /nfs/dbraw/zinc/43/63/45/556436345.db2.gz RBSVJAGHGCVLGU-UHFFFAOYSA-N 1 2 427.896 2.676 40 30 IFEBLO N#Cc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 ZINC000015707338 560096727 /nfs/dbraw/zinc/09/67/27/560096727.db2.gz TUMHRNCRRYLARG-SFHVURJKSA-N 1 2 440.419 3.000 40 30 biogenic,in-vitro IFEBLO N#Cc1ccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 ZINC000015707338 560096728 /nfs/dbraw/zinc/09/67/28/560096728.db2.gz TUMHRNCRRYLARG-SFHVURJKSA-N 1 2 440.419 3.000 40 30 biogenic,in-vitro IFEBLO C=CC[NH+]1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c4ccsc4cc3C2=O)CC1 ZINC000019082236 568853336 /nfs/dbraw/zinc/85/33/36/568853336.db2.gz WRXUROVNLMEUJM-UHFFFAOYSA-N 1 2 427.574 2.891 40 30 IFEBLO C#CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408570013 555913272 /nfs/dbraw/zinc/91/32/72/555913272.db2.gz YAOXVVUTIRNNQS-QJVOSDODSA-N 1 2 441.871 2.929 40 30 IFEBLO COc1ccc(C=CC(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1OC ZINC000014729862 556436252 /nfs/dbraw/zinc/43/62/52/556436252.db2.gz PBBDTNPFUFILIS-SOFGYWHQSA-N 1 2 449.515 2.674 40 30 IFEBLO COc1ccc(C=CC(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1OC ZINC000014729862 556436255 /nfs/dbraw/zinc/43/62/55/556436255.db2.gz PBBDTNPFUFILIS-SOFGYWHQSA-N 1 2 449.515 2.674 40 30 IFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc(OC)ccc2OC)CC1 ZINC000022929226 557277408 /nfs/dbraw/zinc/27/74/08/557277408.db2.gz NMFNPFDXDLEUIW-QHCPKHFHSA-N 1 2 434.544 2.632 40 30 IFEBLO C#CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408569808 555913308 /nfs/dbraw/zinc/91/33/08/555913308.db2.gz YAOXVVUTIRNNQS-ITVLPCRDSA-N 1 2 441.871 2.929 40 30 IFEBLO C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216857511 568858818 /nfs/dbraw/zinc/85/88/18/568858818.db2.gz VXXFEVOQEVCPHI-UHFFFAOYSA-N 1 2 429.542 2.748 40 30 IFEBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000261361766 569315561 /nfs/dbraw/zinc/31/55/61/569315561.db2.gz CDWHAVGPTQZKAP-GOSISDBHSA-O 1 2 443.306 2.700 40 30 IFEBLO CCOC(=O)c1n[nH]cc1C[NH+]1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585293816 569584374 /nfs/dbraw/zinc/58/43/74/569584374.db2.gz APKHCPCZFNGATP-UHFFFAOYSA-N 1 2 437.529 3.433 40 30 IFEBLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1C(=O)c1ccc(C#N)cc1 ZINC000012530278 523807033 /nfs/dbraw/zinc/80/70/33/523807033.db2.gz FJBDXLIYLAZVJD-NRFANRHFSA-N 1 2 430.464 2.552 40 30 biogenic,in-vitro IFEBLO C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+]NC(N)=N[N+](=O)[O-] ZINC000408975504 556906048 /nfs/dbraw/zinc/90/60/48/556906048.db2.gz LDNUNWVUXILLBK-RJSXDPMQSA-N 1 2 446.512 2.992 40 30 IFEBLO C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000216886077 568858938 /nfs/dbraw/zinc/85/89/38/568858938.db2.gz PSYJCRZNTHGJAQ-UHFFFAOYSA-N 1 2 429.542 2.581 40 30 IFEBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000261361816 569315566 /nfs/dbraw/zinc/31/55/66/569315566.db2.gz CDWHAVGPTQZKAP-SFHVURJKSA-O 1 2 443.306 2.700 40 30 IFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2CCc2ccccc2)c2ccc(OC)cc2OC)CC1 ZINC000035310846 518868495 /nfs/dbraw/zinc/86/84/95/518868495.db2.gz JRPUJRODGPZSQR-XMMPIXPASA-N 1 2 448.571 2.826 40 30 IFEBLO C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c(C=[NH+]NC(N)=N[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408975498 556905968 /nfs/dbraw/zinc/90/59/68/556905968.db2.gz LDNUNWVUXILLBK-FOCYVMGBSA-N 1 2 446.512 2.992 40 30 IFEBLO C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1C=[NH+]NC(N)=N[N+](=O)[O-] ZINC000408975500 556905975 /nfs/dbraw/zinc/90/59/75/556905975.db2.gz LDNUNWVUXILLBK-JLXMYUAZSA-N 1 2 446.512 2.992 40 30 IFEBLO C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216857475 568858694 /nfs/dbraw/zinc/85/86/94/568858694.db2.gz MHTULEJGYYBHDY-UHFFFAOYSA-N 1 2 429.542 2.748 40 30 IFEBLO CCOC1=CC(C=[NH+]NC(=N)c2nonc2N)=CC(=NNc2cccc([N+](=O)[O-])c2)C1=O ZINC000016688222 556626114 /nfs/dbraw/zinc/62/61/14/556626114.db2.gz KABKEHALWKXJLJ-IIWZNULFSA-N 1 2 439.392 2.819 40 30 IFEBLO CCN(CC)c1ccc(/C=[NH+]\NC(N)=S)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409063943 556940612 /nfs/dbraw/zinc/94/06/12/556940612.db2.gz OBUQUFRZQYQZHJ-UUYOSTAYSA-N 1 2 444.517 2.626 40 30 IFEBLO C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1 ZINC000216863613 568858934 /nfs/dbraw/zinc/85/89/34/568858934.db2.gz QAVKGPALLLTXMD-UHFFFAOYSA-N 1 2 429.542 2.748 40 30 IFEBLO COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020310226 569360127 /nfs/dbraw/zinc/36/01/27/569360127.db2.gz WIYJHRZBFYSQOB-FQEVSTJZSA-N 1 2 426.469 2.549 40 30 IFEBLO C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216863577 568859465 /nfs/dbraw/zinc/85/94/65/568859465.db2.gz IGAHGMDEMGBBBU-UHFFFAOYSA-N 1 2 429.542 2.748 40 30 IFEBLO