smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](c1ccccc1)[NH+](Cc1ccccc1C#N)Cc1ccccc1C#N ZINC000031466969 568329989 /nfs/dbraw/zinc/32/99/89/568329989.db2.gz XAXWYYVCPXSHPL-LJQANCHMSA-N 1 2 351.453 5.193 20 30 FKEDLO C[C@@H](c1ccccc1)[NH+](Cc1ccccc1C#N)Cc1ccccc1C#N ZINC000031466973 568330015 /nfs/dbraw/zinc/33/00/15/568330015.db2.gz XAXWYYVCPXSHPL-IBGZPJMESA-N 1 2 351.453 5.193 20 30 FKEDLO COc1ccccc1[C@@H]([NH2+][C@@H]1CCCCc2cc(C#N)ccc21)c1ccco1 ZINC000481670519 568083620 /nfs/dbraw/zinc/08/36/20/568083620.db2.gz OZBRIGABDUVMPP-ZJSXRUAMSA-N 1 2 372.468 5.307 20 30 FKEDLO N#Cc1ccc2c(c1)CCCC[C@@H]2[NH2+][C@@H](c1nccs1)c1ccccc1 ZINC000481922522 568187937 /nfs/dbraw/zinc/18/79/37/568187937.db2.gz PHZQXQMYOJGCOY-LEWJYISDSA-N 1 2 359.498 5.161 20 30 FKEDLO N#Cc1ccc2c(c1)CCCC[C@H]2[NH2+][C@@H](c1nccs1)c1ccccc1 ZINC000481922523 568187930 /nfs/dbraw/zinc/18/79/30/568187930.db2.gz PHZQXQMYOJGCOY-NHCUHLMSSA-N 1 2 359.498 5.161 20 30 FKEDLO C[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(C#N)(c2ccccn2)CC1 ZINC000548798446 567888724 /nfs/dbraw/zinc/88/87/24/567888724.db2.gz UDKSIFAQIWNCQS-AWEZNQCLSA-N 1 2 360.288 5.007 20 30 FKEDLO C[C@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(C#N)(c2ccccn2)CC1 ZINC000548798447 567888812 /nfs/dbraw/zinc/88/88/12/567888812.db2.gz UDKSIFAQIWNCQS-CQSZACIVSA-N 1 2 360.288 5.007 20 30 FKEDLO N#Cc1cccc(C2([NH2+]Cc3csc(-c4ccc(Cl)cc4)n3)CC2)c1 ZINC000551226999 568179188 /nfs/dbraw/zinc/17/91/88/568179188.db2.gz YHRWLQKIJHXLON-UHFFFAOYSA-N 1 2 365.889 5.114 20 30 FKEDLO CC[C@H](C)Sc1ccc(NCc2c[nH+]c3ccc(C#N)cn23)c(C)c1 ZINC000552224660 568265363 /nfs/dbraw/zinc/26/53/63/568265363.db2.gz KQOHEWIQPPFUEC-HNNXBMFYSA-N 1 2 350.491 5.017 20 30 FKEDLO CC[C@@H](C)Sc1ccc(NCc2c[nH+]c3ccc(C#N)cn23)c(C)c1 ZINC000552224661 568265333 /nfs/dbraw/zinc/26/53/33/568265333.db2.gz KQOHEWIQPPFUEC-OAHLLOKOSA-N 1 2 350.491 5.017 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(C)cc1C ZINC000552233121 568265409 /nfs/dbraw/zinc/26/54/09/568265409.db2.gz NSYWNWKGPDYXNG-HNNXBMFYSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(C)cc1C ZINC000552233121 568265408 /nfs/dbraw/zinc/26/54/08/568265408.db2.gz NSYWNWKGPDYXNG-HNNXBMFYSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1ccc(C)cc1C ZINC000552233122 568265431 /nfs/dbraw/zinc/26/54/31/568265431.db2.gz NSYWNWKGPDYXNG-OAHLLOKOSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1ccc(C)cc1C ZINC000552233122 568265430 /nfs/dbraw/zinc/26/54/30/568265430.db2.gz NSYWNWKGPDYXNG-OAHLLOKOSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1c(C)cccc1C ZINC000552241314 568263362 /nfs/dbraw/zinc/26/33/62/568263362.db2.gz JYNDSWCVFSCGIF-OAHLLOKOSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1c(C)cccc1C ZINC000552241314 568263361 /nfs/dbraw/zinc/26/33/61/568263361.db2.gz JYNDSWCVFSCGIF-OAHLLOKOSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CCC[C@H]([NH2+]Cc1nc(-c2cc3ccccc3o2)cs1)c1ccco1 ZINC000552280315 568267251 /nfs/dbraw/zinc/26/72/51/568267251.db2.gz CYUQFDDTEUWHOR-INIZCTEOSA-N 1 2 364.470 5.946 20 30 FKEDLO C=CCC[C@@H]([NH2+]Cc1nc(-c2cc3ccccc3o2)cs1)c1ccco1 ZINC000552280316 568267234 /nfs/dbraw/zinc/26/72/34/568267234.db2.gz CYUQFDDTEUWHOR-MRXNPFEDSA-N 1 2 364.470 5.946 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)c1nnc(-c2cccs2)o1 ZINC000552566036 568272347 /nfs/dbraw/zinc/27/23/47/568272347.db2.gz PRQBBHBTSIOZAD-LLVKDONJSA-N 1 2 365.911 5.262 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)c1nnc(-c2cccs2)o1 ZINC000552566036 568272346 /nfs/dbraw/zinc/27/23/46/568272346.db2.gz PRQBBHBTSIOZAD-LLVKDONJSA-N 1 2 365.911 5.262 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@@H](C)c1nnc(-c2cccs2)o1 ZINC000552566037 568272344 /nfs/dbraw/zinc/27/23/44/568272344.db2.gz PRQBBHBTSIOZAD-NSHDSACASA-N 1 2 365.911 5.262 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@@H](C)c1nnc(-c2cccs2)o1 ZINC000552566037 568272343 /nfs/dbraw/zinc/27/23/43/568272343.db2.gz PRQBBHBTSIOZAD-NSHDSACASA-N 1 2 365.911 5.262 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)c1nc(-c2ccccc2)no1 ZINC000552718984 568279026 /nfs/dbraw/zinc/27/90/26/568279026.db2.gz KXCUPTYXXABNBI-CYBMUJFWSA-N 1 2 359.882 5.201 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)c1nc(-c2ccccc2)no1 ZINC000552718984 568279025 /nfs/dbraw/zinc/27/90/25/568279025.db2.gz KXCUPTYXXABNBI-CYBMUJFWSA-N 1 2 359.882 5.201 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@@H](C)c1nc(-c2ccccc2)no1 ZINC000552718985 568279075 /nfs/dbraw/zinc/27/90/75/568279075.db2.gz KXCUPTYXXABNBI-ZDUSSCGKSA-N 1 2 359.882 5.201 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@@H](C)c1nc(-c2ccccc2)no1 ZINC000552718985 568279072 /nfs/dbraw/zinc/27/90/72/568279072.db2.gz KXCUPTYXXABNBI-ZDUSSCGKSA-N 1 2 359.882 5.201 20 30 FKEDLO Cc1ccc([C@@H]([NH2+]Cc2ccccc2C#N)c2ccc(F)cc2Cl)cc1 ZINC000553340355 568332014 /nfs/dbraw/zinc/33/20/14/568332014.db2.gz CFFPFUOTWJKXNQ-JOCHJYFZSA-N 1 2 364.851 5.538 20 30 FKEDLO Cc1ccc([C@H]([NH2+]Cc2ccccc2C#N)c2ccc(F)cc2Cl)cc1 ZINC000553340356 568331992 /nfs/dbraw/zinc/33/19/92/568331992.db2.gz CFFPFUOTWJKXNQ-QFIPXVFZSA-N 1 2 364.851 5.538 20 30 FKEDLO C[C@H]([NH2+]Cc1cc(F)c(C(F)(F)F)cc1F)c1ccc(F)cc1F ZINC000553890597 568401662 /nfs/dbraw/zinc/40/16/62/568401662.db2.gz NFHGPUNIJXGESP-QMMMGPOBSA-N 1 2 351.265 5.113 20 30 FKEDLO C[C@H]([NH2+]Cc1cc(F)c(C(F)(F)F)cc1F)c1c(F)cccc1F ZINC000553891504 568401666 /nfs/dbraw/zinc/40/16/66/568401666.db2.gz MEXNCYPILIUHPR-QMMMGPOBSA-N 1 2 351.265 5.113 20 30 FKEDLO N#Cc1ccc(C[NH2+][C@@H](c2ccccc2)c2cc(Cl)ccc2Cl)nc1 ZINC000554360286 568405084 /nfs/dbraw/zinc/40/50/84/568405084.db2.gz PDVLNOLHPUINOX-FQEVSTJZSA-N 1 2 368.267 5.139 20 30 FKEDLO N#Cc1ccc(C[NH2+][C@H](c2ccccc2)c2cc(Cl)ccc2Cl)nc1 ZINC000554360287 568405045 /nfs/dbraw/zinc/40/50/45/568405045.db2.gz PDVLNOLHPUINOX-HXUWFJFHSA-N 1 2 368.267 5.139 20 30 FKEDLO Cc1csc(NC(=O)c2ccc(Oc3cc[nH+]cc3)c(Cl)c2)c1C#N ZINC000554774607 568409704 /nfs/dbraw/zinc/40/97/04/568409704.db2.gz RZQIPVCCLRKHDF-UHFFFAOYSA-N 1 2 369.833 5.021 20 30 FKEDLO C=CCn1c(SCc2ccc(C(C)C)[nH+]c2C)nnc1-c1cccs1 ZINC000555038624 568415711 /nfs/dbraw/zinc/41/57/11/568415711.db2.gz JWNUDNQBZVRSBJ-UHFFFAOYSA-N 1 2 370.547 5.312 20 30 FKEDLO Cc1[nH+]c(C(C)C)ccc1CSc1nc(C(F)(F)F)ccc1C#N ZINC000555055088 568416425 /nfs/dbraw/zinc/41/64/25/568416425.db2.gz ZGXMTXIAANSZEB-UHFFFAOYSA-N 1 2 351.397 5.091 20 30 FKEDLO C=C(C)C[N@H+](Cc1cnn(C(C)C)c1)Cc1ncc(-c2ccccc2C)o1 ZINC000556839900 568445412 /nfs/dbraw/zinc/44/54/12/568445412.db2.gz JJOSQRCHRXJCBL-UHFFFAOYSA-N 1 2 364.493 5.006 20 30 FKEDLO C=C(C)C[N@@H+](Cc1cnn(C(C)C)c1)Cc1ncc(-c2ccccc2C)o1 ZINC000556839900 568445411 /nfs/dbraw/zinc/44/54/11/568445411.db2.gz JJOSQRCHRXJCBL-UHFFFAOYSA-N 1 2 364.493 5.006 20 30 FKEDLO C[N@@H+](Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)CC(C)(C)C#N ZINC000556910200 568447070 /nfs/dbraw/zinc/44/70/70/568447070.db2.gz XABGAKXBTSZDKU-UHFFFAOYSA-N 1 2 373.840 5.022 20 30 FKEDLO C[N@H+](Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)CC(C)(C)C#N ZINC000556910200 568447069 /nfs/dbraw/zinc/44/70/69/568447069.db2.gz XABGAKXBTSZDKU-UHFFFAOYSA-N 1 2 373.840 5.022 20 30 FKEDLO C[C@@H]([NH2+]Cc1cc(F)c(C(F)(F)F)cc1F)c1cccc(F)c1F ZINC000557444827 568451796 /nfs/dbraw/zinc/45/17/96/568451796.db2.gz LZYXERSZHKMGFH-MRVPVSSYSA-N 1 2 351.265 5.113 20 30 FKEDLO C[C@H]([NH2+]Cc1cc(F)c(C(F)(F)F)cc1F)c1cccc(F)c1F ZINC000557444833 568451737 /nfs/dbraw/zinc/45/17/37/568451737.db2.gz LZYXERSZHKMGFH-QMMMGPOBSA-N 1 2 351.265 5.113 20 30 FKEDLO N#Cc1ccc(C[NH2+][C@H](c2cc(F)ccc2F)c2ccccc2Cl)s1 ZINC000557800844 568461359 /nfs/dbraw/zinc/46/13/59/568461359.db2.gz XYKBYGMSAGDXQG-IBGZPJMESA-N 1 2 374.843 5.431 20 30 FKEDLO N#Cc1ccc(C[NH2+][C@@H](c2cc(F)ccc2F)c2ccccc2Cl)s1 ZINC000557800845 568461328 /nfs/dbraw/zinc/46/13/28/568461328.db2.gz XYKBYGMSAGDXQG-LJQANCHMSA-N 1 2 374.843 5.431 20 30 FKEDLO C=CC[N@H+](Cc1ncc(-c2ccc(Cl)cc2)o1)Cc1cccc(C#N)c1 ZINC000557875989 568462959 /nfs/dbraw/zinc/46/29/59/568462959.db2.gz GAPBGSZJMOJKMO-UHFFFAOYSA-N 1 2 363.848 5.055 20 30 FKEDLO C=CC[N@@H+](Cc1ncc(-c2ccc(Cl)cc2)o1)Cc1cccc(C#N)c1 ZINC000557875989 568462958 /nfs/dbraw/zinc/46/29/58/568462958.db2.gz GAPBGSZJMOJKMO-UHFFFAOYSA-N 1 2 363.848 5.055 20 30 FKEDLO CCc1cccc2c(OCCCC3(C#N)CCOCC3)cc(C(C)C)[nH+]c12 ZINC000558062991 568462072 /nfs/dbraw/zinc/46/20/72/568462072.db2.gz XFGOPVPUCFZETE-UHFFFAOYSA-N 1 2 366.505 5.400 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1cccc(C)c1C ZINC000558104131 568471751 /nfs/dbraw/zinc/47/17/51/568471751.db2.gz GKQSKZOTECCXAG-HNNXBMFYSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1cccc(C)c1C ZINC000558104131 568471750 /nfs/dbraw/zinc/47/17/50/568471750.db2.gz GKQSKZOTECCXAG-HNNXBMFYSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1cccc(C)c1C ZINC000558104138 568471747 /nfs/dbraw/zinc/47/17/47/568471747.db2.gz GKQSKZOTECCXAG-OAHLLOKOSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1cccc(C)c1C ZINC000558104138 568471745 /nfs/dbraw/zinc/47/17/45/568471745.db2.gz GKQSKZOTECCXAG-OAHLLOKOSA-N 1 2 362.926 5.034 20 30 FKEDLO C=CCc1cccc(C(C)C)c1NC(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000558171687 568472993 /nfs/dbraw/zinc/47/29/93/568472993.db2.gz CELUTOGCJXFBER-UHFFFAOYSA-N 1 2 359.473 5.036 20 30 FKEDLO C=CCn1c(SCc2ccc(C(C)C)[nH+]c2C)nnc1-c1ccoc1C ZINC000558806784 568477731 /nfs/dbraw/zinc/47/77/31/568477731.db2.gz FXHISAJPWHJDBO-UHFFFAOYSA-N 1 2 368.506 5.152 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)Cc1cnc(-c2ccccc2)nc1 ZINC000559067537 568484221 /nfs/dbraw/zinc/48/42/21/568484221.db2.gz ANFDWDUQWWVZRJ-UHFFFAOYSA-N 1 2 355.894 5.047 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)Cc1cnc(-c2ccccc2)nc1 ZINC000559067537 568484219 /nfs/dbraw/zinc/48/42/19/568484219.db2.gz ANFDWDUQWWVZRJ-UHFFFAOYSA-N 1 2 355.894 5.047 20 30 FKEDLO C=C[C@H](CC(=O)Nc1ccccc1-c1[nH+]cc2n1CCCC2)c1ccccc1 ZINC000559247407 568489469 /nfs/dbraw/zinc/48/94/69/568489469.db2.gz PAHBDFMIOGKNRN-GOSISDBHSA-N 1 2 371.484 5.185 20 30 FKEDLO C=C[C@@H](CC(=O)Nc1ccccc1-c1[nH+]cc2n1CCCC2)c1ccccc1 ZINC000559247408 568489454 /nfs/dbraw/zinc/48/94/54/568489454.db2.gz PAHBDFMIOGKNRN-SFHVURJKSA-N 1 2 371.484 5.185 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1ccccc1Cl ZINC000560702724 568596805 /nfs/dbraw/zinc/59/68/05/568596805.db2.gz URGAZYGXXBIXND-GFCCVEGCSA-N 1 2 369.317 5.070 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)C(=O)Nc1ccccc1Cl ZINC000560702724 568596804 /nfs/dbraw/zinc/59/68/04/568596804.db2.gz URGAZYGXXBIXND-GFCCVEGCSA-N 1 2 369.317 5.070 20 30 FKEDLO C=CC[N@@H+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1Cl ZINC000560702725 568596770 /nfs/dbraw/zinc/59/67/70/568596770.db2.gz URGAZYGXXBIXND-LBPRGKRZSA-N 1 2 369.317 5.070 20 30 FKEDLO C=CC[N@H+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1Cl ZINC000560702725 568596769 /nfs/dbraw/zinc/59/67/69/568596769.db2.gz URGAZYGXXBIXND-LBPRGKRZSA-N 1 2 369.317 5.070 20 30 FKEDLO C=CC[N@H+](Cc1coc(-c2ccc(OC)cc2)n1)Cc1ccc(Cl)s1 ZINC000636894843 568181257 /nfs/dbraw/zinc/18/12/57/568181257.db2.gz NLRYDYUHEFXJDA-UHFFFAOYSA-N 1 2 374.893 5.253 20 30 FKEDLO C=CC[N@@H+](Cc1coc(-c2ccc(OC)cc2)n1)Cc1ccc(Cl)s1 ZINC000636894843 568181256 /nfs/dbraw/zinc/18/12/56/568181256.db2.gz NLRYDYUHEFXJDA-UHFFFAOYSA-N 1 2 374.893 5.253 20 30 FKEDLO