smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=O)n([C@@H]2CCCO2)cc1F ZINC000000016956 643069867 /nfs/dbraw/zinc/06/98/67/643069867.db2.gz WFWLQNSHRPWKFK-LURJTMIESA-N -1 3 200.169 -0.015 50 0 world BBAAHM O=C(NCc1ccco1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000000032849 182263672 /nfs/dbraw/zinc/26/36/72/182263672.db2.gz AZNKVFDQJVLSEO-UHFFFAOYSA-N -1 3 235.199 -0.414 50 0 BBAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccco1 ZINC000000039786 182346504 /nfs/dbraw/zinc/34/65/04/182346504.db2.gz RDXYVJHLYPLRLK-UHFFFAOYSA-N -1 3 221.172 -0.092 50 0 BBAAHM O=c1[n-]c(=O)n([C@H]2CCCO2)cc1F ZINC000000119895 342675352 /nfs/dbraw/zinc/67/53/52/342675352.db2.gz WFWLQNSHRPWKFK-ZCFIWIBFSA-N -1 3 200.169 -0.015 50 0 world BBAAHM COc1ccc2c(c1)nnc1n[n-]c(=O)n12 ZINC000000133549 175219841 /nfs/dbraw/zinc/21/98/41/175219841.db2.gz QDMGBXMAYQOMSM-UHFFFAOYSA-N -1 3 217.188 -0.026 50 0 BBAAHM CCOC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O ZINC000000179312 188158112 /nfs/dbraw/zinc/15/81/12/188158112.db2.gz DGMCWSFLTABWGO-SNAWJCMRSA-N -1 3 224.216 -0.052 50 0 BBAAHM CCOC(=O)Cn1cc(F)c(=O)[n-]c1=O ZINC000000190235 170237499 /nfs/dbraw/zinc/23/74/99/170237499.db2.gz KKVVUJGTXDPMGE-UHFFFAOYSA-N -1 3 216.168 -0.761 50 0 BBAAHM CCOC(=O)CCn1cc(F)c(=O)[n-]c1=O ZINC000000210071 170212688 /nfs/dbraw/zinc/21/26/88/170212688.db2.gz UDVJIFZOVKMZTR-UHFFFAOYSA-N -1 3 230.195 -0.371 50 0 BBAAHM Cc1[nH]c(=O)[n-]c(=O)c1N1CCOCC1 ZINC000000231542 132292701 /nfs/dbraw/zinc/29/27/01/132292701.db2.gz ZYJVCZIRSBFPCJ-UHFFFAOYSA-N -1 3 211.221 -0.792 50 0 BBAAHM CCN(CCO)c1c(C)[nH]c(=O)[n-]c1=O ZINC000000260432 384297712 /nfs/dbraw/zinc/29/77/12/384297712.db2.gz WEYPSCMZQMURAV-UHFFFAOYSA-N -1 3 213.237 -0.810 50 0 BBAAHM CCC(=O)Nc1c(=O)[n-]c(=O)n(C)c1NC ZINC000000330485 168241378 /nfs/dbraw/zinc/24/13/78/168241378.db2.gz KYKRUMIOAZEHEM-UHFFFAOYSA-N -1 3 226.236 -0.536 50 0 BBAAHM CCOC(=O)Nc1c(=O)[n-]c(=O)n(C)c1NC ZINC000000330566 170243017 /nfs/dbraw/zinc/24/30/17/170243017.db2.gz WHUUJHFZLOICIP-UHFFFAOYSA-N -1 3 242.235 -0.316 50 0 BBAAHM COC(CN(C)c1c[nH]c(=O)[n-]c1=O)OC ZINC000000330582 173957320 /nfs/dbraw/zinc/95/73/20/173957320.db2.gz JUWOXXIHFUSNOJ-UHFFFAOYSA-N -1 3 229.236 -0.882 50 0 BBAAHM Cc1nc2c(=O)[n-]c(=O)n(C)c2nc1C ZINC000000339439 180059007 /nfs/dbraw/zinc/05/90/07/180059007.db2.gz XCOSZAUDQCILGD-UHFFFAOYSA-N -1 3 206.205 -0.366 50 0 BBAAHM CSc1cnc2c(=O)[n-]c(=O)n(C)c2n1 ZINC000000339440 342684201 /nfs/dbraw/zinc/68/42/01/342684201.db2.gz OKRUIWIACGZSQE-UHFFFAOYSA-N -1 3 224.245 -0.261 50 0 BBAAHM Cn1cc(Br)c(=O)[n-]c1=O ZINC000000343307 188099353 /nfs/dbraw/zinc/09/93/53/188099353.db2.gz PIVKLKRNXWUHSD-UHFFFAOYSA-N -1 3 205.011 -0.164 50 0 BBAAHM O=c1[n-]c2c(c(=O)[nH]1)SC1=NCCCN21 ZINC000000384844 383861904 /nfs/dbraw/zinc/86/19/04/383861904.db2.gz PMKYGXAXNZKMQJ-UHFFFAOYSA-N -1 3 224.245 -0.265 50 0 BBAAHM O=c1[n-]c(=O)c2c([nH]1)N1CCCN=C1S2 ZINC000000384844 383861899 /nfs/dbraw/zinc/86/18/99/383861899.db2.gz PMKYGXAXNZKMQJ-UHFFFAOYSA-N -1 3 224.245 -0.265 50 0 BBAAHM COC(=O)C1=C([O-])CCS(=O)(=O)C1 ZINC000000385874 344740502 /nfs/dbraw/zinc/74/05/02/344740502.db2.gz PEAMFEKPZHQAII-RXMQYKEDSA-N -1 3 206.219 -0.837 50 0 BBAAHM COC(=O)[N-]C(=S)N1CCN(C)CC1 ZINC000000388900 342685897 /nfs/dbraw/zinc/68/58/97/342685897.db2.gz VPLYGTXBPICDGH-UHFFFAOYSA-N -1 3 217.294 -0.125 50 0 BBAAHM COC([O-])=NC(=S)N1CCN(C)CC1 ZINC000000388900 342685895 /nfs/dbraw/zinc/68/58/95/342685895.db2.gz VPLYGTXBPICDGH-UHFFFAOYSA-N -1 3 217.294 -0.125 50 0 BBAAHM O=C1CS(=O)(=O)C=C([O-])N1c1ccccc1 ZINC000000405425 132313478 /nfs/dbraw/zinc/31/34/78/132313478.db2.gz RJTMHWOHIZKICE-UHFFFAOYSA-N -1 3 239.252 -0.025 50 0 BBAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)n1ccnc1 ZINC000000408143 182033386 /nfs/dbraw/zinc/03/33/86/182033386.db2.gz KHHWNHMQNJSVKV-UHFFFAOYSA-N -1 3 220.188 -0.857 50 0 BBAAHM CCOC(=O)C[C@]1(C)NC(=O)[N-]C1=O ZINC000000409571 170234723 /nfs/dbraw/zinc/23/47/23/170234723.db2.gz RFRJKUDURJVSJE-QMMMGPOBSA-N -1 3 200.194 -0.462 50 0 BBAAHM CCOC(=O)C[C@@]1(C)NC(=O)[N-]C1=O ZINC000000409572 170232514 /nfs/dbraw/zinc/23/25/14/170232514.db2.gz RFRJKUDURJVSJE-MRVPVSSYSA-N -1 3 200.194 -0.462 50 0 BBAAHM CCOC(=O)CSC[C@@H]1NC(=O)[N-]C1=O ZINC000000487954 487656993 /nfs/dbraw/zinc/65/69/93/487656993.db2.gz IQUNGCUKBSLBCE-YFKPBYRVSA-N -1 3 232.261 -0.509 50 0 BBAAHM CCOC(=O)CSC[C@H]1NC(=O)[N-]C1=O ZINC000000487955 487657009 /nfs/dbraw/zinc/65/70/09/487657009.db2.gz IQUNGCUKBSLBCE-RXMQYKEDSA-N -1 3 232.261 -0.509 50 0 BBAAHM CN(C)C(=O)CCNc1n[n-]c(=S)[nH]c1=O ZINC000000496279 172361439 /nfs/dbraw/zinc/36/14/39/172361439.db2.gz CVUTVVCZJGAHOW-UHFFFAOYSA-N -1 3 243.292 -0.282 50 0 BBAAHM CCOC(=O)C=Cc1c[nH]c(=O)[n-]c1=O ZINC000000497329 188158790 /nfs/dbraw/zinc/15/87/90/188158790.db2.gz CLTQMIJFRLDBCW-ONEGZZNKSA-N -1 3 210.189 -0.361 50 0 BBAAHM COC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O ZINC000000503382 385127432 /nfs/dbraw/zinc/12/74/32/385127432.db2.gz WRYZLRMMMLSKBD-ONEGZZNKSA-N -1 3 210.189 -0.442 50 0 BBAAHM O=C(NCc1ccccc1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000000510100 182256722 /nfs/dbraw/zinc/25/67/22/182256722.db2.gz CNTBZFDQZYUJID-UHFFFAOYSA-N -1 3 245.238 -0.007 50 0 BBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1nccs1 ZINC000000556384 182023315 /nfs/dbraw/zinc/02/33/15/182023315.db2.gz QVJMQFJQLAEKIS-BYPYZUCNSA-N -1 3 240.244 -0.320 50 0 BBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)Nc1nccs1 ZINC000000556385 182032093 /nfs/dbraw/zinc/03/20/93/182032093.db2.gz QVJMQFJQLAEKIS-SCSAIBSYSA-N -1 3 240.244 -0.320 50 0 BBAAHM CS(=O)(=O)[N-]c1ccc2c(c1)C(=O)NC2=O ZINC000000616285 384332329 /nfs/dbraw/zinc/33/23/29/384332329.db2.gz XXBPVDFQGLSIKQ-UHFFFAOYSA-N -1 3 240.240 -0.058 50 0 BBAAHM Nc1c(O)cccc1C(=O)C[C@@H](N)C(=O)[O-] ZINC000000901507 342694366 /nfs/dbraw/zinc/69/43/66/342694366.db2.gz VCKPUUFAIGNJHC-ZCFIWIBFSA-N -1 3 224.216 -0.041 50 0 endogenous,in-man BBAAHM CN(C)CCN1C[C@@H](C(=O)[O-])CC1=O ZINC000000908418 383882411 /nfs/dbraw/zinc/88/24/11/383882411.db2.gz YLZBIUIUXVYRRQ-ZETCQYMHSA-N -1 3 200.238 -0.519 50 0 BBAAHM CN(C)CCN1C[C@H](C(=O)[O-])CC1=O ZINC000000908419 383883051 /nfs/dbraw/zinc/88/30/51/383883051.db2.gz YLZBIUIUXVYRRQ-SSDOTTSWSA-N -1 3 200.238 -0.519 50 0 BBAAHM CCOC(=O)Nc1c(N)nc(N)[n-]c1=O ZINC000000967240 170243057 /nfs/dbraw/zinc/24/30/57/170243057.db2.gz DSYCIBOZIQZJLR-UHFFFAOYSA-N -1 3 213.197 -0.497 50 0 BBAAHM Nc1nc(=O)[n-]cc1I ZINC000000967457 342694879 /nfs/dbraw/zinc/69/48/79/342694879.db2.gz UFVWJVAMULFOMC-UHFFFAOYSA-N -1 3 237.000 -0.043 50 0 BBAAHM COC(=O)[C@H](C)Nc1n[n-]c(=S)[nH]c1=O ZINC000001044168 346432258 /nfs/dbraw/zinc/43/22/58/346432258.db2.gz LFMGWEOWDALJJD-VKHMYHEASA-N -1 3 230.249 -0.199 50 0 BBAAHM COC(=O)[C@@H](C)Nc1n[n-]c(=S)[nH]c1=O ZINC000001044169 346432200 /nfs/dbraw/zinc/43/22/00/346432200.db2.gz LFMGWEOWDALJJD-GSVOUGTGSA-N -1 3 230.249 -0.199 50 0 BBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCCCC1 ZINC000001298531 353130999 /nfs/dbraw/zinc/13/09/99/353130999.db2.gz BUFAXZHVYKPPEA-ZETCQYMHSA-N -1 3 225.248 -0.403 50 0 BBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCCCC1 ZINC000001298533 353131130 /nfs/dbraw/zinc/13/11/30/353131130.db2.gz BUFAXZHVYKPPEA-SSDOTTSWSA-N -1 3 225.248 -0.403 50 0 BBAAHM CCn1c(N)c(Br)c(=O)[n-]c1=O ZINC000001347273 172146420 /nfs/dbraw/zinc/14/64/20/172146420.db2.gz DVZWWTRLSAYQKE-UHFFFAOYSA-N -1 3 234.053 -0.099 50 0 BBAAHM NC(=O)c1nnsc1[N-]C(=O)C(F)F ZINC000001417063 181313714 /nfs/dbraw/zinc/31/37/14/181313714.db2.gz YEWKBTRPLINLMP-UHFFFAOYSA-N -1 3 222.176 -0.159 50 0 BBAAHM N[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000001426353 353722960 /nfs/dbraw/zinc/72/29/60/353722960.db2.gz ICYBHEXLGWSGEN-UHFFFAOYSA-N -1 3 230.274 -0.157 50 0 BBAAHM CCOc1nc(N2CCOCC2)[n-]c(=NN)n1 ZINC000001446086 132314244 /nfs/dbraw/zinc/31/42/44/132314244.db2.gz IDPYWLVLRVPPMZ-UHFFFAOYSA-N -1 3 240.267 -0.608 50 0 BBAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)C(F)(F)F ZINC000001470762 182346030 /nfs/dbraw/zinc/34/60/30/182346030.db2.gz SIRPZBIIQIIGKG-UHFFFAOYSA-N -1 3 223.110 -0.436 50 0 BBAAHM CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000001541833 383902994 /nfs/dbraw/zinc/90/29/94/383902994.db2.gz RDIKFPRVLJLMER-BQBZGAKWSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CSCC[C@@H](NC(=O)CN)C(=O)[O-] ZINC000001569422 342703479 /nfs/dbraw/zinc/70/34/79/342703479.db2.gz PFMUCCYYAAFKTH-RXMQYKEDSA-N -1 3 206.267 -0.732 50 0 endogenous,in-man BBAAHM CSCC[C@@H](N)C(=O)NCC(=O)[O-] ZINC000001569523 342703469 /nfs/dbraw/zinc/70/34/69/342703469.db2.gz QXOHLNCNYLGICT-RXMQYKEDSA-N -1 3 206.267 -0.732 50 0 endogenous,in-man BBAAHM CSCC[C@H](NC(=O)CN)C(=O)[O-] ZINC000001569524 342703454 /nfs/dbraw/zinc/70/34/54/342703454.db2.gz PFMUCCYYAAFKTH-YFKPBYRVSA-N -1 3 206.267 -0.732 50 0 endogenous,in-man BBAAHM NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001569529 181354259 /nfs/dbraw/zinc/35/42/59/181354259.db2.gz JBCLFWXMTIKCCB-VIFPVBQESA-N -1 3 222.244 -0.243 50 0 endogenous,in-man BBAAHM CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000001569727 342703462 /nfs/dbraw/zinc/70/34/62/342703462.db2.gz HSQGMTRYSIHDAC-BQBZGAKWSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000001569728 188274015 /nfs/dbraw/zinc/27/40/15/188274015.db2.gz HSQGMTRYSIHDAC-NKWVEPMBSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000001569729 342703406 /nfs/dbraw/zinc/70/34/06/342703406.db2.gz HSQGMTRYSIHDAC-RQJHMYQMSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC(C)C[C@@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000001569730 188274567 /nfs/dbraw/zinc/27/45/67/188274567.db2.gz HSQGMTRYSIHDAC-RNFRBKRXSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM N[C@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000001569732 342703436 /nfs/dbraw/zinc/70/34/36/342703436.db2.gz GLUBLISJVJFHQS-SECBINFHSA-N -1 3 222.244 -0.243 50 0 endogenous,in-man BBAAHM N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000001569733 181557462 /nfs/dbraw/zinc/55/74/62/181557462.db2.gz GLUBLISJVJFHQS-VIFPVBQESA-N -1 3 222.244 -0.243 50 0 endogenous,in-man BBAAHM N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000001569734 356959490 /nfs/dbraw/zinc/95/94/90/356959490.db2.gz HPYDSVWYXXKHRD-SECBINFHSA-N -1 3 238.243 -0.537 50 0 endogenous,in-man BBAAHM Cn1c(N)c(Br)c(=O)[n-]c1=O ZINC000001569828 342703476 /nfs/dbraw/zinc/70/34/76/342703476.db2.gz BRSRMTYPQQXBMO-UHFFFAOYSA-N -1 3 220.026 -0.582 50 0 in-vitro BBAAHM CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000001575516 342703716 /nfs/dbraw/zinc/70/37/16/342703716.db2.gz RDIKFPRVLJLMER-RQJHMYQMSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000001575517 342703704 /nfs/dbraw/zinc/70/37/04/342703704.db2.gz RDIKFPRVLJLMER-RNFRBKRXSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000001575518 188274139 /nfs/dbraw/zinc/27/41/39/188274139.db2.gz RDIKFPRVLJLMER-NKWVEPMBSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC(C)C[C@@H](N)C(=O)NCCC(=O)[O-] ZINC000001579628 342703998 /nfs/dbraw/zinc/70/39/98/342703998.db2.gz CFXOQFNBROAEHM-SSDOTTSWSA-N -1 3 202.254 -0.049 50 0 BBAAHM CSCC[C@H](N)C(=O)NCC(=O)[O-] ZINC000001593212 342704760 /nfs/dbraw/zinc/70/47/60/342704760.db2.gz QXOHLNCNYLGICT-YFKPBYRVSA-N -1 3 206.267 -0.732 50 0 endogenous,in-man BBAAHM N[C@H](C(=O)[O-])[C@@H](O)c1ccc2c(c1)OCO2 ZINC000001606061 342705528 /nfs/dbraw/zinc/70/55/28/342705528.db2.gz QNECLCOECOXTEW-IUCAKERBSA-N -1 3 225.200 -0.139 50 0 BBAAHM N[C@H](C(=O)[O-])[C@H](O)c1ccc2c(c1)OCO2 ZINC000001606062 342705412 /nfs/dbraw/zinc/70/54/12/342705412.db2.gz QNECLCOECOXTEW-DTWKUNHWSA-N -1 3 225.200 -0.139 50 0 in-vitro BBAAHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccc2c(c1)OCO2 ZINC000001606063 342705581 /nfs/dbraw/zinc/70/55/81/342705581.db2.gz QNECLCOECOXTEW-BDAKNGLRSA-N -1 3 225.200 -0.139 50 0 BBAAHM N[C@@H](C(=O)[O-])[C@H](O)c1ccc2c(c1)OCO2 ZINC000001606064 181533761 /nfs/dbraw/zinc/53/37/61/181533761.db2.gz QNECLCOECOXTEW-RKDXNWHRSA-N -1 3 225.200 -0.139 50 0 BBAAHM O=c1[nH]c2[n-]c(Br)nc2c(=O)[nH]1 ZINC000001608892 342705615 /nfs/dbraw/zinc/70/56/15/342705615.db2.gz ZFQWSCZYQLPFFZ-UHFFFAOYSA-N -1 3 231.009 -0.298 50 0 BBAAHM O=c1[nH]c2nc(Br)nc-2c([O-])[nH]1 ZINC000001608892 342705613 /nfs/dbraw/zinc/70/56/13/342705613.db2.gz ZFQWSCZYQLPFFZ-UHFFFAOYSA-N -1 3 231.009 -0.298 50 0 BBAAHM O=c1[nH]c2nc(Br)[n-]c2c(=O)[nH]1 ZINC000001608892 342705611 /nfs/dbraw/zinc/70/56/11/342705611.db2.gz ZFQWSCZYQLPFFZ-UHFFFAOYSA-N -1 3 231.009 -0.298 50 0 BBAAHM O=c1cc(I)[nH]c(=O)[n-]1 ZINC000001682350 342708855 /nfs/dbraw/zinc/70/88/55/342708855.db2.gz KSLZHGYKGYWHOO-UHFFFAOYSA-N -1 3 237.984 -0.332 50 0 BBAAHM NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001708195 181353426 /nfs/dbraw/zinc/35/34/26/181353426.db2.gz XBGGUPMXALFZOT-SECBINFHSA-N -1 3 238.243 -0.537 50 0 endogenous,in-man BBAAHM CSCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000001708197 342710388 /nfs/dbraw/zinc/71/03/88/342710388.db2.gz FSHURBQASBLAPO-WDSKDSINSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM CSCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000001708198 342710376 /nfs/dbraw/zinc/71/03/76/342710376.db2.gz FSHURBQASBLAPO-RITPCOANSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM CSCC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000001708199 342710367 /nfs/dbraw/zinc/71/03/67/342710367.db2.gz FSHURBQASBLAPO-NTSWFWBYSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000001708200 342710378 /nfs/dbraw/zinc/71/03/78/342710378.db2.gz FSHURBQASBLAPO-PHDIDXHHSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001730678 181354488 /nfs/dbraw/zinc/35/44/88/181354488.db2.gz XBGGUPMXALFZOT-VIFPVBQESA-N -1 3 238.243 -0.537 50 0 endogenous,in-man BBAAHM CCOC(=O)CSCc1cc(=O)[n-]c(=O)[nH]1 ZINC000001757920 187926042 /nfs/dbraw/zinc/92/60/42/187926042.db2.gz IDANXZMQIBWFIA-UHFFFAOYSA-N -1 3 244.272 -0.141 50 0 BBAAHM COC(=O)c1[n-]c(=O)[nH]c(=O)c1Cl ZINC000001847081 342712916 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527306122 /nfs/dbraw/zinc/30/61/22/527306122.db2.gz ANMFCTUVVZJPQL-UHFFFAOYSA-N -1 3 225.233 -0.486 50 0 BBAAHM C[C@](N)(C(=O)[O-])c1ccc(-n2cnnn2)cc1 ZINC000002567718 383976806 /nfs/dbraw/zinc/97/68/06/383976806.db2.gz PUQSGMIEFYCTSW-SNVBAGLBSA-N -1 3 233.231 -0.079 50 0 in-vitro BBAAHM CC(=O)OCCOCn1cc(F)c(=O)[n-]c1=O ZINC000002571652 388345047 /nfs/dbraw/zinc/34/50/47/388345047.db2.gz MYQMYIYGAKRDIG-UHFFFAOYSA-N -1 3 246.194 -0.787 50 0 BBAAHM N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000002575475 342725342 /nfs/dbraw/zinc/72/53/42/342725342.db2.gz HPYDSVWYXXKHRD-VIFPVBQESA-N -1 3 238.243 -0.537 50 0 endogenous,in-man BBAAHM COC(CNc1c[nH]c(=O)[n-]c1=O)OC ZINC000002576764 342725203 /nfs/dbraw/zinc/72/52/03/342725203.db2.gz SJKYHUUYGOJNQX-UHFFFAOYSA-N -1 3 215.209 -0.906 50 0 BBAAHM CC(C)(C)OC(=O)NC[C@H](N)C(=O)[O-] ZINC000002583596 342725704 /nfs/dbraw/zinc/72/57/04/342725704.db2.gz ZSJIIZWMJVWKIR-YFKPBYRVSA-N -1 3 204.226 -0.077 50 0 BBAAHM CC(=O)c1cn(N2CCCCC2)c(=O)[n-]c1=O ZINC000003116890 388364722 /nfs/dbraw/zinc/36/47/22/388364722.db2.gz SKSMOJQROXCHSE-UHFFFAOYSA-N -1 3 237.259 -0.139 50 0 BBAAHM O=C([O-])CCN[C@H]1CCS(=O)(=O)C1 ZINC000003163184 383999546 /nfs/dbraw/zinc/99/95/46/383999546.db2.gz IKVXZBQFTASZSZ-LURJTMIESA-N -1 3 207.251 -0.762 50 0 BBAAHM C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000003186752 342731425 /nfs/dbraw/zinc/73/14/25/342731425.db2.gz RIBCAVCPRSRWDL-WDSKDSINSA-N -1 3 207.251 -0.764 50 0 BBAAHM O=S(=O)([N-]C1=NCCN1)c1cccs1 ZINC000003254037 384001116 /nfs/dbraw/zinc/00/11/16/384001116.db2.gz KBFYUQWUGBNLGM-UHFFFAOYSA-N -1 3 231.302 -0.014 50 0 BBAAHM COCCn1c([O-])cc(=O)[nH]c1=S ZINC000003326513 174304235 /nfs/dbraw/zinc/30/42/35/174304235.db2.gz HGSVFBQRKXSBRU-UHFFFAOYSA-N -1 3 202.235 -0.734 50 0 BBAAHM COCCn1c(=O)cc([O-])[nH]c1=S ZINC000003326513 174304233 /nfs/dbraw/zinc/30/42/33/174304233.db2.gz HGSVFBQRKXSBRU-UHFFFAOYSA-N -1 3 202.235 -0.734 50 0 BBAAHM O=c1[n-]cnc2c1ncn2COCCO ZINC000003646929 346578649 /nfs/dbraw/zinc/57/86/49/346578649.db2.gz ZVDRGNVLDKKGAR-UHFFFAOYSA-N -1 3 210.193 -0.914 50 0 BBAAHM CC[C@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003681344 171539063 /nfs/dbraw/zinc/53/90/63/171539063.db2.gz DMYSYSWSPNRDIO-RQJHMYQMSA-N -1 3 219.262 -0.250 50 0 BBAAHM CC[C@@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003681345 346578338 /nfs/dbraw/zinc/57/83/38/346578338.db2.gz DMYSYSWSPNRDIO-RNFRBKRXSA-N -1 3 219.262 -0.250 50 0 BBAAHM CC[C@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003681346 346578591 /nfs/dbraw/zinc/57/85/91/346578591.db2.gz DMYSYSWSPNRDIO-BQBZGAKWSA-N -1 3 219.262 -0.250 50 0 BBAAHM CC[C@@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003681347 346578202 /nfs/dbraw/zinc/57/82/02/346578202.db2.gz DMYSYSWSPNRDIO-NKWVEPMBSA-N -1 3 219.262 -0.250 50 0 BBAAHM CC(C)[C@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003684614 384023423 /nfs/dbraw/zinc/02/34/23/384023423.db2.gz XKRRWBGVNOXMOZ-SFYZADRCSA-N -1 3 233.289 -0.004 50 0 BBAAHM CC(C)[C@@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003684615 384022935 /nfs/dbraw/zinc/02/29/35/384022935.db2.gz XKRRWBGVNOXMOZ-HTQZYQBOSA-N -1 3 233.289 -0.004 50 0 BBAAHM CC(C)[C@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003684616 188102039 /nfs/dbraw/zinc/10/20/39/188102039.db2.gz XKRRWBGVNOXMOZ-YUMQZZPRSA-N -1 3 233.289 -0.004 50 0 BBAAHM CC(C)[C@@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)[O-] ZINC000003684617 384022281 /nfs/dbraw/zinc/02/22/81/384022281.db2.gz XKRRWBGVNOXMOZ-JGVFFNPUSA-N -1 3 233.289 -0.004 50 0 BBAAHM O=C([O-])CCN[C@@H]1CCS(=O)(=O)C1 ZINC000003865793 384032310 /nfs/dbraw/zinc/03/23/10/384032310.db2.gz IKVXZBQFTASZSZ-ZCFIWIBFSA-N -1 3 207.251 -0.762 50 0 BBAAHM C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000003865794 342738453 /nfs/dbraw/zinc/73/84/53/342738453.db2.gz RIBCAVCPRSRWDL-RITPCOANSA-N -1 3 207.251 -0.764 50 0 BBAAHM O=C([O-])CCCN[C@@H]1C=CS(=O)(=O)C1 ZINC000003865803 384031053 /nfs/dbraw/zinc/03/10/53/384031053.db2.gz FGJKBVXNKIALCW-SSDOTTSWSA-N -1 3 219.262 -0.249 50 0 BBAAHM O=C([O-])CCCN[C@H]1C=CS(=O)(=O)C1 ZINC000003865804 384031737 /nfs/dbraw/zinc/03/17/37/384031737.db2.gz FGJKBVXNKIALCW-ZETCQYMHSA-N -1 3 219.262 -0.249 50 0 BBAAHM O=C([O-])CCCN[C@@H]1CCS(=O)(=O)C1 ZINC000003865811 384031730 /nfs/dbraw/zinc/03/17/30/384031730.db2.gz LOYVVYSXUYAYIB-SSDOTTSWSA-N -1 3 221.278 -0.372 50 0 BBAAHM O=C([O-])CCCN[C@H]1CCS(=O)(=O)C1 ZINC000003865812 384031897 /nfs/dbraw/zinc/03/18/97/384031897.db2.gz LOYVVYSXUYAYIB-ZETCQYMHSA-N -1 3 221.278 -0.372 50 0 BBAAHM Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)[O-] ZINC000003869266 342738669 /nfs/dbraw/zinc/73/86/69/342738669.db2.gz VCKPUUFAIGNJHC-LURJTMIESA-N -1 3 224.216 -0.041 50 0 endogenous,in-man BBAAHM COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000003886144 342738910 /nfs/dbraw/zinc/73/89/10/342738910.db2.gz UNPNGLFUAVXGTL-UHFFFAOYSA-N -1 3 234.211 -0.137 50 0 BBAAHM CC(C)Cn1c2[nH]cc([O-])c2c(=O)n(C)c1=O ZINC000003886880 187247049 /nfs/dbraw/zinc/24/70/49/187247049.db2.gz CHNSDPOYWSYWBF-UHFFFAOYSA-N -1 3 237.259 -0.189 50 0 BBAAHM CCCn1c2[nH]cc([O-])c2c(=O)n(C)c1=O ZINC000003887014 342739056 /nfs/dbraw/zinc/73/90/56/342739056.db2.gz HQMFMPQQIZVRKN-UHFFFAOYSA-N -1 3 223.232 -0.435 50 0 BBAAHM Cc1cc(=O)[n-]c(N2CCN(C)CC2)n1 ZINC000003947178 132315987 /nfs/dbraw/zinc/31/59/87/132315987.db2.gz QBVNVDXDYGVFOZ-UHFFFAOYSA-N -1 3 208.265 -0.170 50 0 BBAAHM NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004081371 181354598 /nfs/dbraw/zinc/35/45/98/181354598.db2.gz JBCLFWXMTIKCCB-SECBINFHSA-N -1 3 222.244 -0.243 50 0 endogenous,in-man BBAAHM COC(=O)[N-]C(=S)N1CCOCC1 ZINC000004114286 342742780 /nfs/dbraw/zinc/74/27/80/342742780.db2.gz YGHZWZGKSAPRDM-UHFFFAOYSA-N -1 3 204.251 -0.041 50 0 BBAAHM COC([O-])=NC(=S)N1CCOCC1 ZINC000004114286 342742779 /nfs/dbraw/zinc/74/27/79/342742779.db2.gz YGHZWZGKSAPRDM-UHFFFAOYSA-N -1 3 204.251 -0.041 50 0 BBAAHM Nc1nnc(-c2cc(=O)[n-]c(=O)[nH]2)s1 ZINC000004181152 398328920 /nfs/dbraw/zinc/32/89/20/398328920.db2.gz UZTQZBFIWHBBBH-UHFFFAOYSA-N -1 3 211.206 -0.836 50 0 BBAAHM O=C([O-])[C@H]1CCCN1[C@@H]1CCS(=O)(=O)C1 ZINC000004219048 342744671 /nfs/dbraw/zinc/74/46/71/342744671.db2.gz JRTXZCHACQZANY-HTQZYQBOSA-N -1 3 233.289 -0.278 50 0 BBAAHM O=C([O-])[C@@H]1CCCN1[C@@H]1CCS(=O)(=O)C1 ZINC000004219049 342744568 /nfs/dbraw/zinc/74/45/68/342744568.db2.gz JRTXZCHACQZANY-SFYZADRCSA-N -1 3 233.289 -0.278 50 0 BBAAHM NC(=O)CSc1nc2n[nH]cc2c(=O)[n-]1 ZINC000004249556 181240186 /nfs/dbraw/zinc/24/01/86/181240186.db2.gz XJUISIULWMQOFP-UHFFFAOYSA-N -1 3 225.233 -0.776 50 0 BBAAHM NC(=O)c1[n-]nnc1I ZINC000004396482 181312460 /nfs/dbraw/zinc/31/24/60/181312460.db2.gz PBYFQIBUPFBKEL-UHFFFAOYSA-N -1 3 237.988 -0.492 50 0 BBAAHM NC(=O)c1nn[n-]c1I ZINC000004396482 181312457 /nfs/dbraw/zinc/31/24/57/181312457.db2.gz PBYFQIBUPFBKEL-UHFFFAOYSA-N -1 3 237.988 -0.492 50 0 BBAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)[C@@H]1CCCO1 ZINC000004487583 182346192 /nfs/dbraw/zinc/34/61/92/182346192.db2.gz URDOBJYZPTVHLJ-LURJTMIESA-N -1 3 225.204 -0.819 50 0 BBAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)[C@H]1CCCO1 ZINC000004487584 182346840 /nfs/dbraw/zinc/34/68/40/182346840.db2.gz URDOBJYZPTVHLJ-ZCFIWIBFSA-N -1 3 225.204 -0.819 50 0 BBAAHM CSCC[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000004556875 397871595 /nfs/dbraw/zinc/87/15/95/397871595.db2.gz JHKXZYLNVJRAAJ-NTSWFWBYSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM CSCC[C@@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000004556876 342892884 /nfs/dbraw/zinc/89/28/84/342892884.db2.gz JHKXZYLNVJRAAJ-PHDIDXHHSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM CSCC[C@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000004556877 342892846 /nfs/dbraw/zinc/89/28/46/342892846.db2.gz JHKXZYLNVJRAAJ-RITPCOANSA-N -1 3 220.294 -0.344 50 0 endogenous,in-man BBAAHM CC[C@@H](C)[C@H](NC(=O)CNC)C(=O)[O-] ZINC000004760793 342789015 /nfs/dbraw/zinc/78/90/15/342789015.db2.gz RLMIOFAVCWUQPP-SVRRBLITSA-N -1 3 202.254 -0.179 50 0 BBAAHM CC[C@H](C)[C@H](NC(=O)CNC)C(=O)[O-] ZINC000004760795 171397644 /nfs/dbraw/zinc/39/76/44/171397644.db2.gz RLMIOFAVCWUQPP-XPUUQOCRSA-N -1 3 202.254 -0.179 50 0 BBAAHM CC[C@@H](C)[C@@H](NC(=O)CNC)C(=O)[O-] ZINC000004760796 342789058 /nfs/dbraw/zinc/78/90/58/342789058.db2.gz RLMIOFAVCWUQPP-HTRCEHHLSA-N -1 3 202.254 -0.179 50 0 BBAAHM CC[C@H](C)[C@@H](NC(=O)CNC)C(=O)[O-] ZINC000004760797 171373713 /nfs/dbraw/zinc/37/37/13/171373713.db2.gz RLMIOFAVCWUQPP-POYBYMJQSA-N -1 3 202.254 -0.179 50 0 BBAAHM COC(=O)c1[n-]c(=O)[nH]c(=O)c1Br ZINC000004771104 384080358 /nfs/dbraw/zinc/08/03/58/384080358.db2.gz UJCPEPQYSPRWGU-UHFFFAOYSA-N -1 3 249.020 -0.388 50 0 biogenic,in-vitro BBAAHM O=C([O-])COCC(=O)NCCN1CCCC1 ZINC000004784780 384080595 /nfs/dbraw/zinc/08/05/95/384080595.db2.gz XGRMRRYBOLOZQT-UHFFFAOYSA-N -1 3 230.264 -0.700 50 0 BBAAHM CC[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000004787494 171398555 /nfs/dbraw/zinc/39/85/55/171398555.db2.gz ZSOICJZJSRWNHX-XVMARJQXSA-N -1 3 202.254 -0.051 50 0 endogenous,in-man BBAAHM CC[C@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000004787500 171373936 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