smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNS(=O)(=O)[C@@H]1CCC[N@H+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])C1 ZINC000733300301 1076033414 /nfs/dbraw/zinc/03/34/14/1076033414.db2.gz LUYXSBCYGRFYMX-OAHLLOKOSA-N -1 1 404.488 1.842 20 10 HDCDMM CNS(=O)(=O)[C@@H]1CCC[N@@H+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])C1 ZINC000733300301 1076033420 /nfs/dbraw/zinc/03/34/20/1076033420.db2.gz LUYXSBCYGRFYMX-OAHLLOKOSA-N -1 1 404.488 1.842 20 10 HDCDMM CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCc2cccc(Br)c2[O-])C1 ZINC000766199898 1076263320 /nfs/dbraw/zinc/26/33/20/1076263320.db2.gz KQLNSVQUSXOVBN-GFCCVEGCSA-N -1 1 421.313 1.764 20 10 HDCDMM O=S(=O)(NCc1cccc(Br)c1[O-])c1cnn([C@H]2CCOC2)c1 ZINC000766201184 1076264240 /nfs/dbraw/zinc/26/42/40/1076264240.db2.gz PDKJHZXPTVZTNJ-NSHDSACASA-N -1 1 402.270 1.791 20 10 HDCDMM COCCN1C(=O)C(=CNCc2ccc(OC(F)F)c(OC)c2)C(=O)[N-]C1=S ZINC000730971091 1076702107 /nfs/dbraw/zinc/70/21/07/1076702107.db2.gz KQQSOFHTOOILET-PKNBQFBNSA-N -1 1 415.418 1.160 20 10 HDCDMM COc1cccc(CNC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)c1O ZINC000727762212 1076217754 /nfs/dbraw/zinc/21/77/54/1076217754.db2.gz CTWPPOHJJCMOFI-UHFFFAOYSA-N -1 1 402.451 1.290 20 10 HDCDMM CNC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2[O-])cn1C ZINC000766200538 1076263640 /nfs/dbraw/zinc/26/36/40/1076263640.db2.gz LYIXUPZGJRFEKK-UHFFFAOYSA-N -1 1 402.270 1.331 20 10 HDCDMM CNS(=O)(=O)c1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])ccc1F ZINC000804174277 1075607852 /nfs/dbraw/zinc/60/78/52/1075607852.db2.gz RITWWVXNOTZXJO-UHFFFAOYSA-N -1 1 417.440 1.063 20 10 HDCDMM CN(C)C(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2[O-])cn1C ZINC000766201867 1076263930 /nfs/dbraw/zinc/26/39/30/1076263930.db2.gz WNBNLXDCIYJHAG-UHFFFAOYSA-N -1 1 416.297 1.674 20 10 HDCDMM O=C(NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1)c1cncc([O-])c1 ZINC000732275742 1075686742 /nfs/dbraw/zinc/68/67/42/1075686742.db2.gz ANUVRFGUCNUOEA-UHFFFAOYSA-N -1 1 408.437 1.973 20 10 HDCDMM COC(=O)c1ccc(S(=O)(=O)[N-]CCN2CCN(c3ccc(OC)cc3)CC2)o1 ZINC000732923303 1075914744 /nfs/dbraw/zinc/91/47/44/1075914744.db2.gz UYAIEVUWKXEZSC-UHFFFAOYSA-N -1 1 423.491 1.175 20 10 HDCDMM CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CCn2cc[n-]c(=O)c2=O)cc1 ZINC000733143926 1075974629 /nfs/dbraw/zinc/97/46/29/1075974629.db2.gz OBGPLYUBQSZADR-SFHVURJKSA-N -1 1 400.479 1.201 20 10 HDCDMM CNS(=O)(=O)[C@H]1CCC[N@H+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])C1 ZINC000733300298 1076033370 /nfs/dbraw/zinc/03/33/70/1076033370.db2.gz LUYXSBCYGRFYMX-HNNXBMFYSA-N -1 1 404.488 1.842 20 10 HDCDMM CNS(=O)(=O)[C@H]1CCC[N@@H+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])C1 ZINC000733300298 1076033378 /nfs/dbraw/zinc/03/33/78/1076033378.db2.gz LUYXSBCYGRFYMX-HNNXBMFYSA-N -1 1 404.488 1.842 20 10 HDCDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c1 ZINC000728081984 1076335128 /nfs/dbraw/zinc/33/51/28/1076335128.db2.gz WFGNWXCQTFNFTR-UHFFFAOYSA-N -1 1 409.439 1.992 20 10 HDCDMM CCOc1cc2c(cc1CNC=C1C(=O)[N-]C(=S)N(CCOC)C1=O)O[C@@H](C)C2 ZINC000730970967 1076702080 /nfs/dbraw/zinc/70/20/80/1076702080.db2.gz JIDGEWDOCZOZFW-YGRGUWMTSA-N -1 1 419.503 1.272 20 10 HDCDMM CC(C)CN1C(=O)C(=CNCc2ccccc2CN2CCOCC2)C(=O)[N-]C1=S ZINC000730978749 1076702957 /nfs/dbraw/zinc/70/29/57/1076702957.db2.gz NQXFAJKDOGCLBI-LDADJPATSA-N -1 1 416.547 1.392 20 10 HDCDMM CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CCn2cc[n-]c(=O)c2=O)cc1 ZINC000733143923 1075974723 /nfs/dbraw/zinc/97/47/23/1075974723.db2.gz OBGPLYUBQSZADR-GOSISDBHSA-N -1 1 400.479 1.201 20 10 HDCDMM O=S(=O)(NCc1cccc(Br)c1[O-])N1CCC2(CC1)OCCO2 ZINC000766200755 1076263064 /nfs/dbraw/zinc/26/30/64/1076263064.db2.gz NOEKIWSSMPPYJL-UHFFFAOYSA-N -1 1 407.286 1.328 20 10 HDCDMM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000766047460 1074026660 /nfs/dbraw/zinc/02/66/60/1074026660.db2.gz JJKVERSGVYUMEZ-UHFFFAOYSA-N -1 1 402.425 1.906 20 10 HDCDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000731596354 1075404221 /nfs/dbraw/zinc/40/42/21/1075404221.db2.gz DNTKCORGUPCINK-UHFFFAOYSA-N -1 1 409.445 1.133 20 10 HDCDMM COC(=O)Cn1cc(S(=O)(=O)NCc2cccc(Br)c2[O-])cn1 ZINC000766200823 1076263303 /nfs/dbraw/zinc/26/33/03/1076263303.db2.gz OLDHDQIVYOHKNV-UHFFFAOYSA-N -1 1 404.242 1.003 20 10 HDCDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1 ZINC000730277905 1076519338 /nfs/dbraw/zinc/51/93/38/1076519338.db2.gz HAHNWBPCIWBXEU-UHFFFAOYSA-N -1 1 419.459 1.488 20 10 HDCDMM COC(=O)c1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)o1 ZINC000730811323 1076667090 /nfs/dbraw/zinc/66/70/90/1076667090.db2.gz JWLGUBKECCYNET-AWEZNQCLSA-N -1 1 421.475 1.246 20 10 HDCDMM Cc1occc1-c1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n(CCO)n1 ZINC000727486916 1076141741 /nfs/dbraw/zinc/14/17/41/1076141741.db2.gz RRJVQBRZUBFOPR-UHFFFAOYSA-N -1 1 420.447 1.773 20 10 HDCDMM O=S(=O)(NCc1cccc(Br)c1[O-])c1cnn([C@@H]2CCOC2)c1 ZINC000766201180 1076264227 /nfs/dbraw/zinc/26/42/27/1076264227.db2.gz PDKJHZXPTVZTNJ-LLVKDONJSA-N -1 1 402.270 1.791 20 10 HDCDMM O=C1COc2ccc(S(=O)(=O)NCc3cccc(Br)c3[O-])cc2N1 ZINC000766199491 1076262762 /nfs/dbraw/zinc/26/27/62/1076262762.db2.gz DFAVHZCOYKJHGF-UHFFFAOYSA-N -1 1 413.249 1.964 20 10 HDCDMM CCCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000731596614 1075405346 /nfs/dbraw/zinc/40/53/46/1075405346.db2.gz SNVWWHGVDICANL-UHFFFAOYSA-N -1 1 423.472 1.523 20 10 HDCDMM COC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2[O-])cn1C ZINC000766201779 1076263873 /nfs/dbraw/zinc/26/38/73/1076263873.db2.gz VAPQHKYPHZUZQC-UHFFFAOYSA-N -1 1 403.254 1.758 20 10 HDCDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccn(CCc3ccncc3)n2)c1 ZINC000727168519 1076068001 /nfs/dbraw/zinc/06/80/01/1076068001.db2.gz ITPCLCMCKXLINF-UHFFFAOYSA-N -1 1 401.448 1.850 20 10 HDCDMM O=S(=O)(NCc1cccc(Br)c1[O-])c1ccc(-n2cnnn2)cc1 ZINC000766206729 1076303865 /nfs/dbraw/zinc/30/38/65/1076303865.db2.gz JAQSGDHJCJGRCG-UHFFFAOYSA-N -1 1 410.253 1.609 20 10 HDCDMM Cn1nnnc1-c1cccc(S(=O)(=O)NCc2cccc(Br)c2[O-])c1 ZINC000766178989 1075698448 /nfs/dbraw/zinc/69/84/48/1075698448.db2.gz GULKJANAYHOUFF-UHFFFAOYSA-N -1 1 424.280 1.824 20 10 HDCDMM CCOC(=O)[C@H]1CCCN1S(=O)(=O)NCc1cccc(Br)c1[O-] ZINC000766199523 1076262743 /nfs/dbraw/zinc/26/27/43/1076262743.db2.gz DUBDGBIIOKTUCX-GFCCVEGCSA-N -1 1 407.286 1.517 20 10 HDCDMM COC(=O)c1ccc(S(=O)(=O)NCc2cccc(Br)c2[O-])cn1 ZINC000766201742 1076263810 /nfs/dbraw/zinc/26/38/10/1076263810.db2.gz UQKBRXZFNMAASB-UHFFFAOYSA-N -1 1 401.238 1.815 20 10 HDCDMM O=S(=O)(NCc1cccc(Br)c1[O-])c1cccc(-n2cnnn2)c1 ZINC000766201796 1076263980 /nfs/dbraw/zinc/26/39/80/1076263980.db2.gz VGEOHJQVAHLQMZ-UHFFFAOYSA-N -1 1 410.253 1.609 20 10 HDCDMM NS(=O)(=O)c1cccc(S(=O)(=O)NCc2cccc(Br)c2[O-])c1 ZINC000766201421 1076264192 /nfs/dbraw/zinc/26/41/92/1076264192.db2.gz UJHXPOVVKNKDBV-UHFFFAOYSA-N -1 1 421.294 1.281 20 10 HDCDMM CCOC(=O)N1CCN(S(=O)(=O)NCc2cccc(Br)c2[O-])CC1 ZINC000766199877 1076262796 /nfs/dbraw/zinc/26/27/96/1076262796.db2.gz KJLIJJIXAZNCQA-UHFFFAOYSA-N -1 1 422.301 1.263 20 10 HDCDMM CCOC(=O)[C@H]1CCCN(S(=O)(=O)NCc2cccc(Br)c2[O-])C1 ZINC000766199900 1076263388 /nfs/dbraw/zinc/26/33/88/1076263388.db2.gz KQLNSVQUSXOVBN-LBPRGKRZSA-N -1 1 421.313 1.764 20 10 HDCDMM COC(=O)c1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)o1 ZINC000730811324 1076667080 /nfs/dbraw/zinc/66/70/80/1076667080.db2.gz JWLGUBKECCYNET-CQSZACIVSA-N -1 1 421.475 1.246 20 10 HDCDMM COc1ccc(N2CCN(CC[N-]S(=O)(=O)c3ncn(C)c3Cl)CC2)cc1 ZINC000732923281 1075914631 /nfs/dbraw/zinc/91/46/31/1075914631.db2.gz SJKZIBROZQYHBM-UHFFFAOYSA-N -1 1 413.931 1.183 20 10 HDCDMM COc1ccc(S(=O)(=O)NCc2cccc(Br)c2[O-])cc1C(N)=O ZINC000766199296 1076263075 /nfs/dbraw/zinc/26/30/75/1076263075.db2.gz CGHDNDKJFZINOX-UHFFFAOYSA-N -1 1 415.265 1.741 20 10 HDCDMM O=C(CCn1cc[n-]c(=O)c1=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000727856218 1076273422 /nfs/dbraw/zinc/27/34/22/1076273422.db2.gz ZKCUSHDAXQVPBE-UHFFFAOYSA-N -1 1 408.405 1.313 20 10 HDCDMM CCOC(=O)[C@@H]1CCCN1S(=O)(=O)NCc1cccc(Br)c1[O-] ZINC000766199526 1076262847 /nfs/dbraw/zinc/26/28/47/1076262847.db2.gz DUBDGBIIOKTUCX-LBPRGKRZSA-N -1 1 407.286 1.517 20 10 HDCDMM O=C1NCCc2ccc(S(=O)(=O)NCc3cccc(Br)c3[O-])cc21 ZINC000766201918 1076263613 /nfs/dbraw/zinc/26/36/13/1076263613.db2.gz XRFTVDJEPSJREO-UHFFFAOYSA-N -1 1 411.277 1.919 20 10 HDCDMM CCOC(=O)C1CCN(S(=O)(=O)NCc2cccc(Br)c2[O-])CC1 ZINC000766200569 1076263253 /nfs/dbraw/zinc/26/32/53/1076263253.db2.gz MGYSDKRRGAJUOY-UHFFFAOYSA-N -1 1 421.313 1.764 20 10 HDCDMM O=C(C1CCCC1)N1CC(S(=O)(=O)NCc2cccc(Br)c2[O-])C1 ZINC000766201306 1076263888 /nfs/dbraw/zinc/26/38/88/1076263888.db2.gz QSFHAWMIKPZQIH-UHFFFAOYSA-N -1 1 417.325 1.975 20 10 HDCDMM COc1cc(CNC=C2C(=O)[N-]C(=S)N(CC(C)C)C2=O)cc(OC)c1OC ZINC000730981664 1076704410 /nfs/dbraw/zinc/70/44/10/1076704410.db2.gz IFDUYQZQWFJBEE-UKTHLTGXSA-N -1 1 407.492 1.585 20 10 HDCDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1C ZINC000731596353 1075404245 /nfs/dbraw/zinc/40/42/45/1075404245.db2.gz DNGUARQDRJCSAE-UHFFFAOYSA-N -1 1 423.472 1.441 20 10 HDCDMM CCOc1cc2c(cc1CNC=C1C(=O)[N-]C(=S)N(CCOC)C1=O)O[C@H](C)C2 ZINC000730970966 1076702171 /nfs/dbraw/zinc/70/21/71/1076702171.db2.gz JIDGEWDOCZOZFW-PKVLTRFUSA-N -1 1 419.503 1.272 20 10 HDCDMM COC(=O)c1nscc1S(=O)(=O)NCc1cccc(Br)c1[O-] ZINC000766181216 1075823420 /nfs/dbraw/zinc/82/34/20/1075823420.db2.gz RXMPMMQFFLHMQI-UHFFFAOYSA-N -1 1 407.267 1.876 20 10 HDCDMM COc1cc2nc(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])[nH]c2cc1OC ZINC000732834657 1075881963 /nfs/dbraw/zinc/88/19/63/1075881963.db2.gz DANSRGUMSZGACW-UHFFFAOYSA-N -1 1 406.420 1.910 20 10 HDCDMM Cc1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])ccc1N1C(=O)CCC1=O ZINC000733002494 1075934184 /nfs/dbraw/zinc/93/41/84/1075934184.db2.gz JAAJQFCPVKHSLH-UHFFFAOYSA-N -1 1 417.443 1.978 20 10 HDCDMM NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccc(Br)c2[O-])cc1 ZINC000766201855 1076263483 /nfs/dbraw/zinc/26/34/83/1076263483.db2.gz VVYGBKMHLWALLE-UHFFFAOYSA-N -1 1 421.294 1.281 20 10 HDCDMM CC(C)CN1C(=O)C(=CNCc2ccc(N3CCCC3=O)cc2)C(=O)[N-]C1=S ZINC000730984579 1076704817 /nfs/dbraw/zinc/70/48/17/1076704817.db2.gz DPGDNLZQODLLAB-LFIBNONCSA-N -1 1 400.504 1.686 20 10 HDCDMM