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)c1ccc(Oc2ncccc2/C(=N/O)n2cc[nH+]c2)cc1 ZINC000072185048 191073276 /nfs/dbraw/zinc/07/32/76/191073276.db2.gz CSJVUMAAHYGNDH-FXBPSFAMSA-N 1 2 322.368 3.878 1 30 DHEFLO CC(=O)[C@]12C[C@](C#N)([NH+]3CCCCCC3)[C@@H]1C=Cc1ccccc12 ZINC000031853299 182626377 /nfs/dbraw/zinc/62/63/77/182626377.db2.gz WBPSNDAFOQNRDN-HBMCJLEFSA-N 1 2 320.436 3.698 1 30 DHEFLO COc1ccc2[nH+]ccc(NN=Cc3ccccc3Cl)c2c1 ZINC000064245715 184293206 /nfs/dbraw/zinc/29/32/06/184293206.db2.gz YCPIQTULBZLTJA-JAIQZWGSSA-N 1 2 311.772 3.765 1 30 DHEFLO Cc1cc(C#N)cn2c(CSCCc3ccccc3)c[nH+]c12 ZINC000040865559 183144676 /nfs/dbraw/zinc/14/46/76/183144676.db2.gz HUMRSZCKTCOMRT-UHFFFAOYSA-N 1 2 307.422 3.990 1 30 DHEFLO C[C@H](Cc1c[nH]c[nH+]1)N=C(c1ccccc1)c1ccccc1O ZINC000005115948 181204988 /nfs/dbraw/zinc/20/49/88/181204988.db2.gz SBUFZXRNKJQHLD-YMVIQGDUSA-N 1 2 305.381 3.584 1 30 DHEFLO Oc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1O ZINC000006257407 181323204 /nfs/dbraw/zinc/32/32/04/181323204.db2.gz RKPVWVMSFURBEQ-DJKKODMXSA-N 1 2 313.744 3.745 1 30 DHEFLO C=C1C(=O)n2c3ccccc3c3c2[C@H]2[N@H+](CCC[C@@]12CC)CC3 ZINC000096933988 185392764 /nfs/dbraw/zinc/39/27/64/185392764.db2.gz BYKPJQXMXVPGMZ-QUCCMNQESA-N 1 2 306.409 3.941 1 30 DHEFLO C=C1C(=O)n2c3ccccc3c3c2[C@H]2[N@@H+](CCC[C@@]12CC)CC3 ZINC000096933988 185392765 /nfs/dbraw/zinc/39/27/65/185392765.db2.gz BYKPJQXMXVPGMZ-QUCCMNQESA-N 1 2 306.409 3.941 1 30 DHEFLO CSC(Nc1ccc(F)c(Cl)c1)=[NH+]C[C@H]1CCCO1 ZINC000017097196 119348896 /nfs/dbraw/zinc/34/88/96/119348896.db2.gz ZKLDBRWRXHULSR-SNVBAGLBSA-N 1 2 302.802 3.598 1 30 DHEFLO COc1cc[nH+]cc1-c1ccccc1C1=CC(=O)CC(C)(C)C1=O ZINC000061921061 184195865 /nfs/dbraw/zinc/19/58/65/184195865.db2.gz NEWRAPZJYDLUCL-UHFFFAOYSA-N 1 2 321.376 3.709 3 30 DHEFLO Cc1cn(/C(=N\O)c2ccc(Oc3cc(C)cc(C)c3)nc2)c[nH+]1 ZINC000072186000 191073464 /nfs/dbraw/zinc/07/34/64/191073464.db2.gz FCPDJFWQXHFTTJ-UZYVYHOESA-N 1 2 322.368 3.680 1 30 DHEFLO Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)n2cc[nH+]c2)c1 ZINC000072180888 191071785 /nfs/dbraw/zinc/07/17/85/191071785.db2.gz NCHHELRFDDOPOO-FXBPSFAMSA-N 1 2 322.368 3.680 1 30 DHEFLO Oc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1O ZINC000073316862 191303528 /nfs/dbraw/zinc/30/35/28/191303528.db2.gz RKPVWVMSFURBEQ-OCKHKDLRSA-N 1 2 313.744 3.745 1 30 DHEFLO C=CC(C)(C)[C@@]12CC[N@@H+](C)[C@@H]1Nc1cc(Br)ccc12 ZINC000005141649 181208945 /nfs/dbraw/zinc/20/89/45/181208945.db2.gz ZDNNGMSLBLTTQH-GOEBONIOSA-N 1 2 321.262 3.986 1 30 DHEFLO C=CC(C)(C)[C@@]12CC[N@H+](C)[C@@H]1Nc1cc(Br)ccc12 ZINC000005141649 181208947 /nfs/dbraw/zinc/20/89/47/181208947.db2.gz ZDNNGMSLBLTTQH-GOEBONIOSA-N 1 2 321.262 3.986 1 30 DHEFLO COc1ccc(C=NNc2cc[nH+]c3ccc(OC)cc23)cc1 ZINC000040575559 183104694 /nfs/dbraw/zinc/10/46/94/183104694.db2.gz DYIMJBKFNINWEL-UDWIEESQSA-N 1 2 307.353 3.698 1 30 DHEFLO CC(C)n1cc[nH+]c1NC(=N)Nc1ccc(Cl)c(Cl)c1 ZINC000072118054 191039380 /nfs/dbraw/zinc/03/93/80/191039380.db2.gz RXSLWJPCOGXLCM-UHFFFAOYSA-N 1 2 312.204 3.829 1 30 DHEFLO Oc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)c(O)c1 ZINC000004868373 181166331 /nfs/dbraw/zinc/16/63/31/181166331.db2.gz DDGSJRFLFFVFST-DJKKODMXSA-N 1 2 313.744 3.745 1 30 DHEFLO COC(=O)c1cc(C)n(/C(=[NH+]\c2ccccc2)c2ccccc2)n1 ZINC000029320846 182559684 /nfs/dbraw/zinc/55/96/84/182559684.db2.gz ZHNBTTCXPBPLKW-ZZEZOPTASA-N 1 2 319.364 3.605 1 30 DHEFLO N#Cc1ccc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)cc1 ZINC000095573232 185380445 /nfs/dbraw/zinc/38/04/45/185380445.db2.gz NGVDNMHICOLRSK-UHFFFAOYSA-N 1 2 318.405 3.718 1 30 DHEFLO Clc1cccc(N[NH+]=Cc2ccc(N3CCOCC3)s2)c1 ZINC000004927341 181174280 /nfs/dbraw/zinc/17/42/80/181174280.db2.gz WERBWWDCJCBAOD-GZTJUZNOSA-N 1 2 321.833 3.684 3 30 DHEFLO CSC(Nc1ccc(F)c(Cl)c1)=[NH+]C[C@@H]1CCCO1 ZINC000017097195 119349070 /nfs/dbraw/zinc/34/90/70/119349070.db2.gz ZKLDBRWRXHULSR-JTQLQIEISA-N 1 2 302.802 3.598 1 30 DHEFLO N#Cc1cccc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)c1 ZINC000095579022 185380712 /nfs/dbraw/zinc/38/07/12/185380712.db2.gz BSZJEIGDHCFAPW-UHFFFAOYSA-N 1 2 318.405 3.718 1 30 DHEFLO Cc1noc(C)c1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000029134770 182553524 /nfs/dbraw/zinc/55/35/24/182553524.db2.gz AIUJOGLVJNJPRY-QGMBQPNBSA-N 1 2 300.749 3.939 1 30 DHEFLO COc1cccc([C@H]2C[C@@H]3C(=O)C=C[C@H]2[N@H+]3Cc2ccccc2)c1 ZINC000006556108 181354063 /nfs/dbraw/zinc/35/40/63/181354063.db2.gz RSFVJJOVPVPUIC-VAMGGRTRSA-N 1 2 319.404 3.561 1 30 DHEFLO COc1cccc([C@H]2C[C@@H]3C(=O)C=C[C@H]2[N@@H+]3Cc2ccccc2)c1 ZINC000006556108 181354064 /nfs/dbraw/zinc/35/40/64/181354064.db2.gz RSFVJJOVPVPUIC-VAMGGRTRSA-N 1 2 319.404 3.561 1 30 DHEFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(C#N)cc3)n2)n1C(C)C ZINC000040977475 183154413 /nfs/dbraw/zinc/15/44/13/183154413.db2.gz PULJAKLBEYKQJF-UHFFFAOYSA-N 1 2 318.384 3.845 1 30 DHEFLO N#Cc1ccc(Cn2cc[nH+]c2)cc1OCCCc1ccccc1 ZINC000028254337 581101110 /nfs/dbraw/zinc/10/11/10/581101110.db2.gz TYVKDBCHYFONQW-UHFFFAOYSA-N 1 2 317.392 3.815 1 30 DHEFLO COc1cc[nH+]cc1-c1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1 ZINC000061921067 184195918 /nfs/dbraw/zinc/19/59/18/184195918.db2.gz FMZGRYKSAFIJHI-UHFFFAOYSA-N 1 2 321.376 3.709 3 30 DHEFLO Oc1ccc(CC/[NH+]=C/c2c(O)ccc3ccccc32)cc1O ZINC000040975881 183153934 /nfs/dbraw/zinc/15/39/34/183153934.db2.gz XMIANJPETBQODT-UDWIEESQSA-N 1 2 307.349 3.618 1 30 DHEFLO FC(F)(F)c1ccc2[nH+]ccc(NN=Cc3cccnc3)c2c1 ZINC000064600096 184301239 /nfs/dbraw/zinc/30/12/39/184301239.db2.gz ZUOANFNJSRCICJ-YVNNLAQVSA-N 1 2 316.286 3.517 1 30 DHEFLO