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](C(=O)[O-])[N@H+](CC(=O)N(C)CCOc1ccc(Br)cc1)C1CC1 ZINC000263147419 532617590 /nfs/dbraw/zinc/61/75/90/532617590.db2.gz OXZOLRANUDJJIL-GFCCVEGCSA-N 0 2 399.285 2.224 10 0 GEAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N(C)CCOc1ccc(Br)cc1)C1CC1 ZINC000263147419 532617599 /nfs/dbraw/zinc/61/75/99/532617599.db2.gz OXZOLRANUDJJIL-GFCCVEGCSA-N 0 2 399.285 2.224 10 0 GEAELN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccncc3)s2)cc1OC ZINC000028221430 206032354 /nfs/dbraw/zinc/03/23/54/206032354.db2.gz IKPYDQOGUBDOGN-UHFFFAOYSA-N 0 2 378.435 2.418 10 0 GEAELN Cc1oc(-c2ccc(C(=O)[O-])cc2)nc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000015774903 570903926 /nfs/dbraw/zinc/90/39/26/570903926.db2.gz QQZHMNDZQJEYLX-UHFFFAOYSA-N 0 2 379.420 2.460 10 0 GEAELN C[C@@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)c1ccccc1Br ZINC000048178853 642645672 /nfs/dbraw/zinc/64/56/72/642645672.db2.gz 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C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N(C)CCOc1ccc(Br)cc1)C1CC1 ZINC000263147421 532617318 /nfs/dbraw/zinc/61/73/18/532617318.db2.gz OXZOLRANUDJJIL-LBPRGKRZSA-N 0 2 399.285 2.224 10 0 GEAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)N(C)Cc1cc(Br)cs1)C1CC1 ZINC000263171015 532618057 /nfs/dbraw/zinc/61/80/57/532618057.db2.gz SAQKGTBJUUYZLS-SECBINFHSA-N 0 2 375.288 2.407 10 0 GEAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N(C)Cc1cc(Br)cs1)C1CC1 ZINC000263171015 532618062 /nfs/dbraw/zinc/61/80/62/532618062.db2.gz SAQKGTBJUUYZLS-SECBINFHSA-N 0 2 375.288 2.407 10 0 GEAELN CC(C)(C)OC(=O)NC1CC[NH+](CC(=O)Nc2ccc(C(=O)[O-])cc2)CC1 ZINC000253572991 206148775 /nfs/dbraw/zinc/14/87/75/206148775.db2.gz QWFDCPUMHMGNOT-UHFFFAOYSA-N 0 2 377.441 2.312 10 0 GEAELN O=S(=O)(c1cc(Cl)c2c3c(cccc31)[C@@](O)(Cl)N2)N1CCOCC1 ZINC000226863151 645391749 /nfs/dbraw/zinc/39/17/49/645391749.db2.gz UQMASOALXNVNPU-OAHLLOKOSA-N 0 2 389.260 2.281 10 0 GEAELN Cc1cc(Br)cn2cc(CCNC(=O)N(C)C[C@H](C)C(=O)[O-])[nH+]c12 ZINC000263230047 645658232 /nfs/dbraw/zinc/65/82/32/645658232.db2.gz MGXXAOBHOLDFIW-NSHDSACASA-N 0 2 397.273 2.310 10 0 GEAELN Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)Nc1nccc(Br)c1O ZINC000913025449 654779361 /nfs/dbraw/zinc/77/93/61/654779361.db2.gz OFJFMOCRLUGSLJ-BXKDBHETSA-N 0 2 381.230 2.390 10 0 GEAELN CCOC(=O)N1CCC(n2c(=O)c3ccc(C(=O)OC)cc3[nH]c2=S)CC1 ZINC000073660837 520933807 /nfs/dbraw/zinc/93/38/07/520933807.db2.gz DUOUKYYGKJTXAO-UHFFFAOYSA-N 0 2 391.449 2.265 10 0 GEAELN O=S(=O)(c1cc(Cl)c2c3c(cccc31)[C@](O)(Cl)N2)N1CCOCC1 ZINC000226863159 570461853 /nfs/dbraw/zinc/46/18/53/570461853.db2.gz UQMASOALXNVNPU-HNNXBMFYSA-N 0 2 389.260 2.281 10 0 GEAELN Cc1cc(N2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3O)C2=O)n(C)n1 ZINC000174594269 532071449 /nfs/dbraw/zinc/07/14/49/532071449.db2.gz VHAHCBDXIBMQKR-NSHDSACASA-N 0 2 383.235 2.276 10 0 GEAELN C[C@H](NS(=O)(=O)c1c(F)c(F)cc(F)c1F)c1nnc2n1CCCC2 ZINC000193799353 645300106 /nfs/dbraw/zinc/30/01/06/645300106.db2.gz ZIODTGDTUWNKHT-ZETCQYMHSA-N 0 2 378.351 2.210 10 0 GEAELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)Nc1ccccc1I)C1CC1 ZINC000263351801 645661693 /nfs/dbraw/zinc/66/16/93/645661693.db2.gz PYGUUVGMUQBBRV-VIFPVBQESA-N 0 2 388.205 2.167 10 0 GEAELN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)Nc1ccccc1I)C1CC1 ZINC000263351801 645661696 /nfs/dbraw/zinc/66/16/96/645661696.db2.gz PYGUUVGMUQBBRV-VIFPVBQESA-N 0 2 388.205 2.167 10 0 GEAELN Cn1c(CS(=O)(=O)c2n[nH]c(-c3ccc(Cl)cc3)n2)nnc1C1CC1 ZINC000195114847 532468433 /nfs/dbraw/zinc/46/84/33/532468433.db2.gz LNJJRKBVULPCGS-UHFFFAOYSA-N 0 2 378.845 2.105 10 0 GEAELN O=C(Cc1n[nH]c(=O)[nH]1)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc42)CC3)C1 ZINC000019225437 570963902 /nfs/dbraw/zinc/96/39/02/570963902.db2.gz XAWJKPIAHREEBV-OAHLLOKOSA-N 0 2 390.443 2.014 10 0 GEAELN CC[N@H+](CCCn1c(=O)c2sccc2n(CC(=O)[O-])c1=O)c1ccccc1 ZINC000073661156 521042331 /nfs/dbraw/zinc/04/23/31/521042331.db2.gz UVBQSIHBACMCGQ-UHFFFAOYSA-N 0 2 387.461 2.226 10 0 GEAELN CC[N@@H+](CCCn1c(=O)c2sccc2n(CC(=O)[O-])c1=O)c1ccccc1 ZINC000073661156 521042333 /nfs/dbraw/zinc/04/23/33/521042333.db2.gz UVBQSIHBACMCGQ-UHFFFAOYSA-N 0 2 387.461 2.226 10 0 GEAELN CCn1ccnc1CS(=O)(=O)c1n[nH]c(COc2ccc(Cl)cc2)n1 ZINC000195117536 532471737 /nfs/dbraw/zinc/47/17/37/532471737.db2.gz PZVMRLRRKKNSOL-UHFFFAOYSA-N 0 2 381.845 2.227 10 0 GEAELN Cc1cc(Br)cn2cc(CCNC(=O)N(C)CCC(=O)[O-])[nH+]c12 ZINC000263143341 532617369 /nfs/dbraw/zinc/61/73/69/532617369.db2.gz AKWBHBDIJZANGC-UHFFFAOYSA-N 0 2 383.246 2.064 10 0 GEAELN O=C([O-])[C@@H]1C[N@H+](CC(=O)Nc2nc3c(s2)CCCC3)C[C@H]1C(F)(F)F ZINC000263072430 532613213 /nfs/dbraw/zinc/61/32/13/532613213.db2.gz WSZGXAMLNJGDPU-RKDXNWHRSA-N 0 2 377.388 2.155 10 0 GEAELN O=C([O-])[C@@H]1C[N@@H+](CC(=O)Nc2nc3c(s2)CCCC3)C[C@H]1C(F)(F)F ZINC000263072430 532613222 /nfs/dbraw/zinc/61/32/22/532613222.db2.gz WSZGXAMLNJGDPU-RKDXNWHRSA-N 0 2 377.388 2.155 10 0 GEAELN COCC[NH+](CCOC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2 ZINC000020342233 207189085 /nfs/dbraw/zinc/18/90/85/207189085.db2.gz JMVDWEOSEKFHDN-GFCCVEGCSA-N 0 2 384.498 2.104 10 0 GEAELN CCc1cc(=O)n2nc(N3CCN(c4nc(C)c(C)s4)CC3)sc2n1 ZINC000158583921 644150197 /nfs/dbraw/zinc/15/01/97/644150197.db2.gz OERMDRLVSBKEEQ-UHFFFAOYSA-N 0 2 376.511 2.113 10 0 GEAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1cccc(I)c1)C1CC1 ZINC000263349822 645661762 /nfs/dbraw/zinc/66/17/62/645661762.db2.gz PBMZEHSARDOJSF-SECBINFHSA-N 0 2 388.205 2.167 10 0 GEAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1cccc(I)c1)C1CC1 ZINC000263349822 645661765 /nfs/dbraw/zinc/66/17/65/645661765.db2.gz PBMZEHSARDOJSF-SECBINFHSA-N 0 2 388.205 2.167 10 0 GEAELN Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000003602540 206292034 /nfs/dbraw/zinc/29/20/34/206292034.db2.gz AJCLTAZSYSCYTH-UHFFFAOYSA-N 0 2 391.836 2.024 10 0 GEAELN COc1cc(C([O-])=CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc(OC)c1OC ZINC000003615168 206293821 /nfs/dbraw/zinc/29/38/21/206293821.db2.gz ZFRHXFZTWUXYBY-UHFFFAOYSA-N 0 2 399.447 2.029 10 0 GEAELN CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@@H](C)[C@@H]2CCCO2)c(F)c1Cl ZINC000173014146 531980817 /nfs/dbraw/zinc/98/08/17/531980817.db2.gz JJSXTIIQGWSXRQ-CPCISQLKSA-N 0 2 382.816 2.422 10 0 GEAELN C[C@H]1C[C@H](C(=O)[O-])CN(C(=O)Nc2cc(N(C)C)c(Br)c[nH+]2)C1 ZINC000263034044 532612076 /nfs/dbraw/zinc/61/20/76/532612076.db2.gz BPTWCFXOJPICPD-UWVGGRQHSA-N 0 2 385.262 2.485 10 0 GEAELN CN1C(=O)c2ccccc2N[C@H]1COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000001904212 206394995 /nfs/dbraw/zinc/39/49/95/206394995.db2.gz FKAZBXUMFUSJED-IAGOWNOFSA-N 0 2 397.456 2.483 10 0 GEAELN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NCC(F)(F)F)cc2)no1 ZINC000020356901 207190484 /nfs/dbraw/zinc/19/04/84/207190484.db2.gz MTEHXPDUGGJNNL-UHFFFAOYSA-N 0 2 378.332 2.468 10 0 GEAELN CN(c1ncccc1C(=O)N1CCc2[nH]c[nH+]c2[C@@H]1C(=O)[O-])C1CCCCC1 ZINC000096131932 208266961 /nfs/dbraw/zinc/26/69/61/208266961.db2.gz NILSUILYZLUBCB-QGZVFWFLSA-N 0 2 383.452 2.398 10 0 GEAELN Cc1nc(N2CCOCC2)nc(C)c1NS(=O)(=O)c1ccccc1Cl ZINC000224304031 136206699 /nfs/dbraw/zinc/20/66/99/136206699.db2.gz QXNUYVKYPZIUGK-UHFFFAOYSA-N 0 2 382.873 2.384 10 0 GEAELN COc1ccc(OC)c(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2Cl)c1 ZINC000035510495 570385968 /nfs/dbraw/zinc/38/59/68/570385968.db2.gz GVRQHPNWMNQCJE-UHFFFAOYSA-N 0 2 383.813 2.328 10 0 GEAELN COc1c(N2CC[N@H+](C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000034301392 570533279 /nfs/dbraw/zinc/53/32/79/570533279.db2.gz YDBVQXCJOKMPST-LLVKDONJSA-N 0 2 389.427 2.323 10 0 in-vitro GEAELN COc1c(N2CC[N@@H+](C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000034301392 570533284 /nfs/dbraw/zinc/53/32/84/570533284.db2.gz YDBVQXCJOKMPST-LLVKDONJSA-N 0 2 389.427 2.323 10 0 in-vitro GEAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1ccccc1I)C1CC1 ZINC000263351800 645661783 /nfs/dbraw/zinc/66/17/83/645661783.db2.gz PYGUUVGMUQBBRV-SECBINFHSA-N 0 2 388.205 2.167 10 0 GEAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1ccccc1I)C1CC1 ZINC000263351800 645661787 /nfs/dbraw/zinc/66/17/87/645661787.db2.gz PYGUUVGMUQBBRV-SECBINFHSA-N 0 2 388.205 2.167 10 0 GEAELN COc1cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2O)ccc1O ZINC000015271752 207049543 /nfs/dbraw/zinc/04/95/43/207049543.db2.gz LCKHNFJHVWUHTR-UHFFFAOYSA-N 0 2 376.317 2.308 10 0 endogenous,in-man GEAELN CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1cccc(F)c1 ZINC000224345535 136206846 /nfs/dbraw/zinc/20/68/46/136206846.db2.gz XHYIEYHKTNCTEI-UHFFFAOYSA-N 0 2 379.461 2.473 10 0 GEAELN O=C(Cc1n[nH]c(=O)[nH]1)N1CCC[C@H](C(=O)c2ccc3c4c(cccc42)CC3)C1 ZINC000019225441 207109724 /nfs/dbraw/zinc/10/97/24/207109724.db2.gz XAWJKPIAHREEBV-HNNXBMFYSA-N 0 2 390.443 2.014 10 0 GEAELN NC(=S)c1cccc(CS(=O)(=O)Nc2ncc(Br)s2)c1 ZINC000038005351 207250176 /nfs/dbraw/zinc/25/01/76/207250176.db2.gz GKSRQMSQQWRKIH-UHFFFAOYSA-N 0 2 392.325 2.482 10 0 GEAELN COCCc1nc([C@H](c2ccc(F)cc2)[NH+]2CCCCC2)n(CC(=O)[O-])n1 ZINC000096150440 208276057 /nfs/dbraw/zinc/27/60/57/208276057.db2.gz VFLFMVOPEUZCDI-SFHVURJKSA-N 0 2 376.432 2.266 10 0 GEAELN C[C@@H](NS(=O)(=O)c1c(F)c(F)cc(F)c1F)c1nnc2n1CCCC2 ZINC000193799367 645300212 /nfs/dbraw/zinc/30/02/12/645300212.db2.gz ZIODTGDTUWNKHT-SSDOTTSWSA-N 0 2 378.351 2.210 10 0 GEAELN O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)c1ccc(Cl)c(Cl)c1O ZINC000151148245 532306956 /nfs/dbraw/zinc/30/69/56/532306956.db2.gz SPKRBMDDAWZRTB-UHFFFAOYSA-N 0 2 393.292 2.385 10 0 GEAELN CN1C(=O)c2ccccc2N[C@@H]1COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000003828955 206494493 /nfs/dbraw/zinc/49/44/93/206494493.db2.gz FKAZBXUMFUSJED-IRXDYDNUSA-N 0 2 397.456 2.483 10 0 GEAELN COCCc1nc([C@@H](c2ccc(F)cc2)[NH+]2CCCCC2)n(CC(=O)[O-])n1 ZINC000096150439 208276043 /nfs/dbraw/zinc/27/60/43/208276043.db2.gz VFLFMVOPEUZCDI-GOSISDBHSA-N 0 2 376.432 2.266 10 0 GEAELN COc1cc2[nH]nnc2cc1C(=O)NCCOc1ccc(C(F)(F)F)cn1 ZINC000097373276 208353597 /nfs/dbraw/zinc/35/35/97/208353597.db2.gz WDHDFCQSDXRITR-UHFFFAOYSA-N 0 2 381.314 2.189 10 0 GEAELN CN1C(=O)c2ccccc2N[C@H]1COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000013912702 210095407 /nfs/dbraw/zinc/09/54/07/210095407.db2.gz FKAZBXUMFUSJED-DLBZAZTESA-N 0 2 397.456 2.483 10 0 GEAELN NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2O)s1 ZINC000171673560 531910173 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