smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H]1[C@@H](c2ccc(C(=O)[O-])[nH]c2=O)C[NH2+][C@@H]1C(=O)[O-] ZINC000005117063 181205097 /nfs/dbraw/zinc/20/50/97/181205097.db2.gz CWXNEBSQRIECMV-PJKMHFRUSA-N -2 0 310.262 -0.696 10 0 in-vitro DBAERL O=C([O-])[C@@H]1CNCCN1S(=O)(=O)c1nc2ccccc2[n-]1 ZINC000095073811 304133711 /nfs/dbraw/zinc/13/37/11/304133711.db2.gz HSZCKIYRSZXGRG-JTQLQIEISA-N -2 0 310.335 -0.390 10 0 DBAERL O=C([O-])c1c[nH]nc1S(=O)(=O)NCCOCC(F)(F)F ZINC000111638033 382328840 /nfs/dbraw/zinc/32/88/40/382328840.db2.gz PVJGWEKDGQUBCQ-UHFFFAOYSA-N -2 0 317.245 -0.035 10 0 DBAERL O=C([O-])[C@@H]1C[C@@H](OCc2ccc(P(=O)([O-])[O-])cc2)C[NH2+]1 ZINC000584609163 337372049 /nfs/dbraw/zinc/37/20/49/337372049.db2.gz BNQWRAWXDPHHCI-KOLCDFICSA-N -2 0 301.235 -0.179 10 0 DBAERL CON1CCC([N-]S(=O)(=O)c2cc(C(=O)[O-])no2)CC1 ZINC000692097056 976402225 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DBAERL O=C([O-])[C@@H](Cc1cncs1)NS(=O)(=O)c1ncc[n-]1 ZINC000719069704 977991443 /nfs/dbraw/zinc/99/14/43/977991443.db2.gz PBYMTJREPVEZHV-SSDOTTSWSA-N -2 0 302.337 -0.160 10 0 DBAERL Cc1cc(=O)n2c(Cc3n[n-]c4nc(C)cc(=O)n34)n[n-]c2n1 ZINC000334162818 257262544 /nfs/dbraw/zinc/26/25/44/257262544.db2.gz RZIUZXIJMVHKAO-UHFFFAOYSA-N -2 0 312.293 -0.644 10 0 DBAERL Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000002047613 302320665 /nfs/dbraw/zinc/32/06/65/302320665.db2.gz GGCAVPJXJISBOA-CSMHCCOUSA-N -2 0 324.201 -0.420 10 0 DBAERL O=C([O-])c1cc(S(=O)(=O)[N-][C@H](CO)CC(F)F)on1 ZINC000717787307 977919126 /nfs/dbraw/zinc/91/91/26/977919126.db2.gz SWBJTGJJFZYXGP-BYPYZUCNSA-N -2 0 300.239 -0.333 10 0 DBAERL O=C([O-])/C=C/C(=O)N[C@H]1CCCC[C@H]1NC(=O)/C=C\C(=O)[O-] ZINC000033436608 304023347 /nfs/dbraw/zinc/02/33/47/304023347.db2.gz ACOTWFMIADRKKI-SHSHATALSA-N -2 0 310.306 -0.188 10 0 DBAERL Cc1cn([C@H]2C=C[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000006521243 181348447 /nfs/dbraw/zinc/34/84/47/181348447.db2.gz XLPGURCDSRIXFL-JGVFFNPUSA-N -2 0 304.195 -0.592 10 0 in-vivo DBAERL [NH3+]CCCC[C@@H](NC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000116981437 374388720 /nfs/dbraw/zinc/38/87/20/374388720.db2.gz ZZASEPMMGWJWOV-HTQZYQBOSA-N -2 0 319.314 -0.814 10 0 DBAERL O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](COP(=O)([O-])[O-])O1 ZINC000033505426 375009554 /nfs/dbraw/zinc/00/95/54/375009554.db2.gz BMTWSILZBROYGX-NKWVEPMBSA-N -2 0 316.210 -0.094 10 0 DBAERL CCN1CC[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])no2)C1=O ZINC000708548174 977435514 /nfs/dbraw/zinc/43/55/14/977435514.db2.gz SBTKTMCIHQYJDG-ZCFIWIBFSA-N -2 0 303.296 -0.728 10 0 DBAERL Nc1ccn([C@@H]2CS[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1 ZINC000095618599 185382714 /nfs/dbraw/zinc/38/27/14/185382714.db2.gz WUMZLKDCOINBEA-BQBZGAKWSA-N -2 0 309.240 -0.477 10 0 world DBAERL C=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-] ZINC000004095612 181072491 /nfs/dbraw/zinc/07/24/91/181072491.db2.gz 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0 DBAERL C[C@@H](NC(=O)Cc1csc([N-]S(C)(=O)=O)n1)C(=O)[O-] ZINC000037434603 182892766 /nfs/dbraw/zinc/89/27/66/182892766.db2.gz XDFZDBUIXGWDBR-RXMQYKEDSA-N -2 0 307.353 -0.354 10 0 DBAERL Nc1ccn([C@H]2CS[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1 ZINC000002583631 382623891 /nfs/dbraw/zinc/62/38/91/382623891.db2.gz WUMZLKDCOINBEA-RQJHMYQMSA-N -2 0 309.240 -0.477 10 0 world DBAERL C[C@@](O)(C[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)C(F)(F)F ZINC000704995586 977266017 /nfs/dbraw/zinc/26/60/17/977266017.db2.gz RGSRLUYPGIMOBI-SSDOTTSWSA-N -2 0 318.229 -0.036 10 0 DBAERL CCN1CC[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])no2)C1=O ZINC000708548173 977435660 /nfs/dbraw/zinc/43/56/60/977435660.db2.gz SBTKTMCIHQYJDG-LURJTMIESA-N -2 0 303.296 -0.728 10 0 DBAERL O=C([O-])C[C@H]1[C@@H](c2ccc(=O)[nH]c2C(=O)[O-])C[NH2+][C@@H]1C(=O)[O-] ZINC000005117053 181204973 /nfs/dbraw/zinc/20/49/73/181204973.db2.gz YQDHGMPCSWNBFG-PJKMHFRUSA-N -2 0 310.262 -0.696 10 0 DBAERL Cn1c2ccc([N+](=O)[O-])cc2c([O-])c(C(=O)NCC(=O)[O-])c1=O ZINC000166018358 374472615 /nfs/dbraw/zinc/47/26/15/374472615.db2.gz RSTQEPSOGOTDAY-UHFFFAOYSA-N -2 0 321.245 -0.033 10 0 DBAERL Cc1cn([C@H]2C[C@@H](F)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000012503209 377583736 /nfs/dbraw/zinc/58/37/36/377583736.db2.gz GGCAVPJXJISBOA-BWZBUEFSSA-N -2 0 324.201 -0.420 10 0 DBAERL Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000006521360 302321160 /nfs/dbraw/zinc/32/11/60/302321160.db2.gz GGCAVPJXJISBOA-XLPZGREQSA-N -2 0 324.201 -0.420 10 0 in-vivo DBAERL O=c1[n-]c(-c2cn[nH]n2)nc([O-])c1I ZINC000158779675 375081179 /nfs/dbraw/zinc/08/11/79/375081179.db2.gz HPVBDOMNKDEEOF-UHFFFAOYSA-N -2 0 305.035 -0.135 10 0 DBAERL Cn1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1C(=O)[O-] ZINC000032918048 302917477 /nfs/dbraw/zinc/91/74/77/302917477.db2.gz KOQKTCQXGVQJES-MRVPVSSYSA-N -2 0 302.308 -0.039 10 0 DBAERL COC[C@H](CC[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)OC ZINC000694249796 976688411 /nfs/dbraw/zinc/68/84/11/976688411.db2.gz 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CC1(CCNS(=O)(=O)c2n[nH]cc2C(=O)[O-])OCCO1 ZINC000716046472 977805658 /nfs/dbraw/zinc/80/56/58/977805658.db2.gz VNGKMMVKWFYDJP-UHFFFAOYSA-N -2 0 305.312 -0.461 10 0 DBAERL O=C([O-])[C@H]1CNCCN1S(=O)(=O)c1nc2ccccc2[n-]1 ZINC000095073810 304198825 /nfs/dbraw/zinc/19/88/25/304198825.db2.gz HSZCKIYRSZXGRG-SNVBAGLBSA-N -2 0 310.335 -0.390 10 0 DBAERL O=C([O-])[C@@H]1CCCN1C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000079373817 376826152 /nfs/dbraw/zinc/82/61/52/376826152.db2.gz HLXRMYXPQUPPKP-UWVGGRQHSA-N -2 0 312.322 -0.082 10 0 DBAERL O=C([O-])[C@H](Cc1cncs1)NS(=O)(=O)c1ncc[n-]1 ZINC000719069705 977991476 /nfs/dbraw/zinc/99/14/76/977991476.db2.gz PBYMTJREPVEZHV-ZETCQYMHSA-N -2 0 302.337 -0.160 10 0 DBAERL O=P([O-])([O-])c1ccc(-c2ccc(P(=O)([O-])[O-])cn2)nc1 ZINC000001658521 374241542 /nfs/dbraw/zinc/24/15/42/374241542.db2.gz JREDEYQOFCYTRA-UHFFFAOYSA-N -4 0 316.146 -0.250 10 0 DBAERL [NH3+]CCCC[C@@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000116981435 374388023 /nfs/dbraw/zinc/38/80/23/374388023.db2.gz ZZASEPMMGWJWOV-SFYZADRCSA-N -2 0 319.314 -0.814 10 0 DBAERL O=C([O-])C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000001643982 180882760 /nfs/dbraw/zinc/88/27/60/180882760.db2.gz ONJCPBZTFWNDGF-SECBINFHSA-N -2 0 320.257 -0.673 10 0 DBAERL O=C([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(=O)[O-] ZINC000096331945 304092436 /nfs/dbraw/zinc/09/24/36/304092436.db2.gz BJKQZVDVFUKTSN-SHYZEUOFSA-N -2 0 316.222 -0.418 10 0 DBAERL O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000034283503 374468684 /nfs/dbraw/zinc/46/86/84/374468684.db2.gz PSRFOBQQWDICLU-UHFFFAOYSA-N -3 0 318.306 -0.573 10 0 DBAERL CC(=O)NC(CCC1=c2ccccc2=NC1)(C(=O)[O-])C(=O)[O-] ZINC000503919388 257152392 /nfs/dbraw/zinc/15/23/92/257152392.db2.gz LFJJKWCSPGSAFW-UHFFFAOYSA-N -2 0 304.302 -0.705 10 0 DBAERL C[C@@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)S(C)(=O)=O ZINC000704792861 977258051 /nfs/dbraw/zinc/25/80/51/977258051.db2.gz IZLSTMMAYCDVSQ-YFKPBYRVSA-N -2 0 312.325 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ZINC000717787308 977918866 /nfs/dbraw/zinc/91/88/66/977918866.db2.gz SWBJTGJJFZYXGP-SCSAIBSYSA-N -2 0 300.239 -0.333 10 0 DBAERL Nc1cc(S(=O)(=O)CCO[S@](=O)[O-])ccc1C(=O)[O-] ZINC000616582487 376372785 /nfs/dbraw/zinc/37/27/85/376372785.db2.gz SBKWRHNKORUTTG-UHFFFAOYSA-N -2 0 309.321 -0.106 10 0 DBAERL CN(C1CCCCC1)S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-] ZINC000110969857 382327075 /nfs/dbraw/zinc/32/70/75/382327075.db2.gz GCFVGSXKTDNIHN-UHFFFAOYSA-N -2 0 308.356 -0.033 10 0 DBAERL O=C([O-])/C=C\C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)/C=C\C(=O)[O-] ZINC000033436606 304023955 /nfs/dbraw/zinc/02/39/55/304023955.db2.gz ACOTWFMIADRKKI-PUGGOQMBSA-N -2 0 310.306 -0.188 10 0 DBAERL CC(C)(C)C(=O)[C@](O)(C(=O)[O-])[C@@](O)(C(=O)[O-])C(=O)C(C)(C)C ZINC000086864395 278294974 /nfs/dbraw/zinc/29/49/74/278294974.db2.gz NNNQNUXYOQZVDB-KBPBESRZSA-N -2 0 318.322 -0.152 10 0 DBAERL COC[C@@H](CC[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)OC ZINC000694249795 976688304 /nfs/dbraw/zinc/68/83/04/976688304.db2.gz QNJFYUVULZJSPP-SSDOTTSWSA-N -2 0 308.312 -0.297 10 0 DBAERL