smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)N(C)S(C)(=O)=O)n1 ZINC000001532061 204012561 /nfs/dbraw/zinc/01/25/61/204012561.db2.gz CTTHWASMBLQOFR-UHFFFAOYSA-N -1 0 369.381 -1.249 50 0 in-vitro FAAARM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000002898447 219474518 /nfs/dbraw/zinc/47/45/18/219474518.db2.gz JPGKCYRTZZYQFY-UHFFFAOYSA-N -1 0 360.373 -1.180 50 0 FAAARM CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)[O-] ZINC000003787786 482715798 /nfs/dbraw/zinc/71/57/98/482715798.db2.gz MBXNJQIOLQPQQU-DCAQKATOSA-N -1 0 372.422 -1.109 50 0 FAAARM C[C@@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000004102143 204120305 /nfs/dbraw/zinc/12/03/05/204120305.db2.gz DSXFHNSGLYXPNG-PKUPRILXSA-N -1 0 360.359 -1.210 50 0 biogenic,in-vitro FAAARM O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12 ZINC000004102166 482532161 /nfs/dbraw/zinc/53/21/61/482532161.db2.gz ZJDOESGVOWAULF-OGJQONSISA-N -1 0 374.342 -2.318 50 0 biogenic,in-vitro FAAARM CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004214908 482802871 /nfs/dbraw/zinc/80/28/71/482802871.db2.gz QQOBRRFOVWGIMD-OJAKKHQRSA-N -1 0 371.302 -1.745 50 0 in-man FAAARM NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC(=O)N1 ZINC000004899524 204173530 /nfs/dbraw/zinc/17/35/30/204173530.db2.gz HYZBGWLLSXSYLX-GUBZILKMSA-N -1 0 354.363 -1.909 50 0 FAAARM NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC(=O)N1 ZINC000005273538 207092117 /nfs/dbraw/zinc/09/21/17/207092117.db2.gz HYZBGWLLSXSYLX-AEJSXWLSSA-N -1 0 354.363 -1.909 50 0 FAAARM O=c1[nH]cnc2c1nc(N1CCCCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000005886092 206241035 /nfs/dbraw/zinc/24/10/35/206241035.db2.gz RLJFXPQTJCNTCL-AEHQLWAISA-N -1 0 351.363 -1.279 50 0 FAAARM O=C([O-])CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1 ZINC000006095847 207129856 /nfs/dbraw/zinc/12/98/56/207129856.db2.gz VDPYMEBVIDZKMD-UHFFFAOYSA-N -1 0 367.383 -1.007 50 0 in-man FAAARM Cc1cc(O)c(C2(O)C(=O)[N-]C(=O)NC2=O)c(=O)n1Cc1cccnc1 ZINC000009419689 204366864 /nfs/dbraw/zinc/36/68/64/204366864.db2.gz NXHREYUDHMFQFT-UHFFFAOYSA-N -1 0 358.310 -1.141 50 0 FAAARM NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)[n-]c2=O)cc1 ZINC000011905809 482684959 /nfs/dbraw/zinc/68/49/59/482684959.db2.gz CLAUOUNTWUDWNC-UHFFFAOYSA-N -1 0 357.373 -1.164 50 0 FAAARM CC(=O)O[C@@H]1CO[C@H](n2ncc(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012660923 206293468 /nfs/dbraw/zinc/29/34/68/206293468.db2.gz RWXMBOHMNHIISC-XEZLXBQYSA-N -1 0 371.302 -1.745 50 0 FAAARM NC(=O)C[C@@H](CC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000014808464 482544301 /nfs/dbraw/zinc/54/43/01/482544301.db2.gz IDVCWQURTYRQHC-QMMMGPOBSA-N -1 0 361.310 -1.108 50 0 FAAARM NC(=O)C[C@H](CC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000014808468 207529585 /nfs/dbraw/zinc/52/95/85/207529585.db2.gz IDVCWQURTYRQHC-MRVPVSSYSA-N -1 0 361.310 -1.108 50 0 FAAARM COc1ccc(CCC(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000031155496 208010196 /nfs/dbraw/zinc/01/01/96/208010196.db2.gz LIVNOUBJFOXZOR-YMILTQATSA-N -1 0 358.343 -1.109 50 0 biogenic,in-vitro FAAARM CC(=O)O[C@@H]1CO[C@H](n2ncc(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000035882819 483341185 /nfs/dbraw/zinc/34/11/85/483341185.db2.gz RWXMBOHMNHIISC-JHEVNIALSA-N -1 0 371.302 -1.745 50 0 FAAARM COc1cc(C(=O)[O-])cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038697541 208204559 /nfs/dbraw/zinc/20/45/59/208204559.db2.gz BLKMDORKRDACEI-OVKLUEDNSA-N -1 0 360.315 -1.419 50 0 biogenic,in-vitro FAAARM C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000048547152 482848195 /nfs/dbraw/zinc/84/81/95/482848195.db2.gz ODJTYGWDZZJPQT-JBDRJPRFSA-N -1 0 360.367 -2.223 50 0 FAAARM O=C([O-])c1cn(C[C@@H]2CCCN(C(=O)CN3CC(=O)NC3=O)C2)nn1 ZINC000067605282 221262569 /nfs/dbraw/zinc/26/25/69/221262569.db2.gz VHHKOUQARVCAJZ-SECBINFHSA-N -1 0 350.335 -1.233 50 0 FAAARM O=C([O-])c1cn(C[C@H]2CCCN(C(=O)CN3CC(=O)NC3=O)C2)nn1 ZINC000067605283 205376999 /nfs/dbraw/zinc/37/69/99/205376999.db2.gz VHHKOUQARVCAJZ-VIFPVBQESA-N -1 0 350.335 -1.233 50 0 FAAARM O=C([O-])CN1CCC[N@H+](CC(=O)[O-])CCNCCC[NH+](CC(=O)[O-])CC1 ZINC000068604261 221316456 /nfs/dbraw/zinc/31/64/56/221316456.db2.gz NXZALZWMPSMALQ-UHFFFAOYSA-N -1 0 374.438 -1.470 50 0 FAAARM O=C([O-])[C@@H]1CN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)CCN1 ZINC000071760227 680080080 /nfs/dbraw/zinc/08/00/80/680080080.db2.gz RYUVBVLNBBQJJA-LBPRGKRZSA-N -1 0 356.404 -1.035 50 0 FAAARM O=C([O-])[C@H]1CN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)CCN1 ZINC000071760228 680079814 /nfs/dbraw/zinc/07/98/14/680079814.db2.gz RYUVBVLNBBQJJA-GFCCVEGCSA-N -1 0 356.404 -1.035 50 0 FAAARM O=C(C[C@H]1C(=O)NCCN1Cc1ccccn1)NCCc1n[nH]c(=O)[n-]1 ZINC000072157739 571175344 /nfs/dbraw/zinc/17/53/44/571175344.db2.gz ZWEFCHSJWFUWTQ-LBPRGKRZSA-N -1 0 359.390 -1.458 50 0 FAAARM O=C(C[C@@H]1C(=O)NCCN1Cc1ccccn1)NCCc1n[nH]c(=O)[n-]1 ZINC000072157741 571175398 /nfs/dbraw/zinc/17/53/98/571175398.db2.gz ZWEFCHSJWFUWTQ-GFCCVEGCSA-N -1 0 359.390 -1.458 50 0 FAAARM Cn1c(=O)[nH]cc(CC(=O)N2CCn3nc(CCC(=O)[O-])cc3C2)c1=O ZINC000072476276 205560155 /nfs/dbraw/zinc/56/01/55/205560155.db2.gz YINJJVQYBGIRFS-UHFFFAOYSA-N -1 0 361.358 -1.128 50 0 FAAARM CCCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)[O-] ZINC000075279647 483203359 /nfs/dbraw/zinc/20/33/59/483203359.db2.gz ZWUYIUKRISXUCZ-HBNTYKKESA-N -1 0 372.422 -1.109 50 0 FAAARM CCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)[O-] ZINC000075279649 483203959 /nfs/dbraw/zinc/20/39/59/483203959.db2.gz ZWUYIUKRISXUCZ-AXFHLTTASA-N -1 0 372.422 -1.109 50 0 FAAARM CCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCC(=O)[O-] ZINC000075280270 483203741 /nfs/dbraw/zinc/20/37/41/483203741.db2.gz MBXNJQIOLQPQQU-HBNTYKKESA-N -1 0 372.422 -1.109 50 0 FAAARM CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CCCC(=O)[O-] ZINC000075280272 483203718 /nfs/dbraw/zinc/20/37/18/483203718.db2.gz MBXNJQIOLQPQQU-AXFHLTTASA-N -1 0 372.422 -1.109 50 0 FAAARM O=C([O-])CN1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077353848 205590747 /nfs/dbraw/zinc/59/07/47/205590747.db2.gz QALCXBNMMFSMLS-NEPJUHHUSA-N -1 0 371.419 -1.547 50 0 FAAARM O=C([O-])CCN1CCN(C(=O)c2c[nH]c(=O)cn2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091320034 482635333 /nfs/dbraw/zinc/63/53/33/482635333.db2.gz CIJUEWZCVHLPRK-MNOVXSKESA-N -1 0 370.387 -1.832 50 0 FAAARM O=C(NCc1n[nH]c(=O)[n-]1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 ZINC000091321104 526815131 /nfs/dbraw/zinc/81/51/31/526815131.db2.gz PULSYEFKLGFFOU-LLVKDONJSA-N -1 0 352.395 -1.715 50 0 FAAARM O=C(NCc1n[nH]c(=O)[n-]1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 ZINC000091321107 526816325 /nfs/dbraw/zinc/81/63/25/526816325.db2.gz PULSYEFKLGFFOU-NSHDSACASA-N -1 0 352.395 -1.715 50 0 FAAARM O=C(NCc1n[nH]c(=O)[n-]1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000091391068 526815820 /nfs/dbraw/zinc/81/58/20/526815820.db2.gz VFGVBRHBBHRVMC-GFCCVEGCSA-N -1 0 366.422 -1.325 50 0 FAAARM O=C(NCc1n[nH]c(=O)[n-]1)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000091391069 526816304 /nfs/dbraw/zinc/81/63/04/526816304.db2.gz VFGVBRHBBHRVMC-LBPRGKRZSA-N -1 0 366.422 -1.325 50 0 FAAARM COCc1noc(CN2CCN(CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)n1 ZINC000091563350 482635429 /nfs/dbraw/zinc/63/54/29/482635429.db2.gz SERFYSIRVWIYSK-MNOVXSKESA-N -1 0 374.419 -1.026 50 0 FAAARM O=C([O-])CCN1CCN(C(=O)N2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091574424 482636013 /nfs/dbraw/zinc/63/60/13/482636013.db2.gz RNIPYXPCPZTJHT-NEPJUHHUSA-N -1 0 361.420 -1.304 50 0 FAAARM COCc1nc(CN2CCN(CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)no1 ZINC000091603058 482636230 /nfs/dbraw/zinc/63/62/30/482636230.db2.gz GSYNBGODDDDKMR-MNOVXSKESA-N -1 0 374.419 -1.026 50 0 FAAARM Cc1cnn(CC(=O)N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(C(=O)[O-])C2)c1 ZINC000091690565 482635263 /nfs/dbraw/zinc/63/52/63/482635263.db2.gz ILZZWEFSGLGKTD-FZMZJTMJSA-N -1 0 356.404 -1.004 50 0 FAAARM CCCS(=O)(=O)N1CCN(CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000091745422 482636198 /nfs/dbraw/zinc/63/61/98/482636198.db2.gz PXEZKVNWKZVFKV-MNOVXSKESA-N -1 0 354.450 -1.016 50 0 FAAARM Cn1cc(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c(=O)n(C)c1=O ZINC000091894352 482636245 /nfs/dbraw/zinc/63/62/45/482636245.db2.gz ORFMHJMKZDKQGN-VHSXEESVSA-N -1 0 357.388 -1.185 50 0 FAAARM CN1CCN(C(=O)N2CCN(CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)CC1 ZINC000092022362 482636307 /nfs/dbraw/zinc/63/63/07/482636307.db2.gz UJIRKQHOHLHBTQ-OLZOCXBDSA-N -1 0 374.463 -1.388 50 0 FAAARM O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 ZINC000092081593 658883577 /nfs/dbraw/zinc/88/35/77/658883577.db2.gz MBHQMQCBFPBYLA-VXGBXAGGSA-N -1 0 352.391 -1.534 50 0 FAAARM CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000095495908 482648318 /nfs/dbraw/zinc/64/83/18/482648318.db2.gz WQOCAMYLRIWQMA-IUCAKERBSA-N -1 0 374.394 -1.020 50 0 FAAARM O=C(Cn1nnnc1CN1CCc2ccccc2C1)NCc1n[nH]c(=O)[n-]1 ZINC000095517236 482647407 /nfs/dbraw/zinc/64/74/07/482647407.db2.gz VXLJXENVYBVKCJ-UHFFFAOYSA-N -1 0 369.389 -1.041 50 0 FAAARM C[C@H]([NH3+])C(=O)N[C@@]1(C(=O)[O-])C[C@@H](Sc2nc[nH]n2)[C@H]2[C@H](C(=O)[O-])[C@H]21 ZINC000095641935 482904025 /nfs/dbraw/zinc/90/40/25/482904025.db2.gz BBGHHIUQOKQCBW-LDZWZCGGSA-N -1 0 355.376 -1.097 50 0 FAAARM CS(=O)(=O)N1C[C@H]2CN(Cc3nc4ncccn4n3)C[C@@]2(C(=O)[O-])C1 ZINC000096163552 209128980 /nfs/dbraw/zinc/12/89/80/209128980.db2.gz UAXWHIQFNQZUHR-QMTHXVAHSA-N -1 0 366.403 -1.098 50 0 FAAARM CC(=O)O[C@@H]1CO[C@H](n2ncc(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102808678 206230748 /nfs/dbraw/zinc/23/07/48/206230748.db2.gz RWXMBOHMNHIISC-MGAJPHDKSA-N -1 0 371.302 -1.745 50 0 FAAARM CC(=O)O[C@@H]1CO[C@H](n2ncc(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102808679 206230866 /nfs/dbraw/zinc/23/08/66/206230866.db2.gz RWXMBOHMNHIISC-IXOXFDKPSA-N -1 0 371.302 -1.745 50 0 FAAARM Cn1c2ccc(CCC(=O)NCC(=O)NCC(=O)[O-])cc2[nH]c(=O)c1=O ZINC000218133326 206367988 /nfs/dbraw/zinc/36/79/88/206367988.db2.gz ZJLCYPWJXDYIPG-UHFFFAOYSA-N -1 0 362.342 -1.524 50 0 FAAARM NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H]1CCC(=O)N1 ZINC000238781872 210209277 /nfs/dbraw/zinc/20/92/77/210209277.db2.gz HYZBGWLLSXSYLX-UTLUCORTSA-N -1 0 354.363 -1.909 50 0 FAAARM Cc1nc(NC(=O)CN2CCN(S(N)(=O)=O)CC2)sc1C(=O)[O-] ZINC000244875028 482933030 /nfs/dbraw/zinc/93/30/30/482933030.db2.gz XLKBQFMAIQWRHW-UHFFFAOYSA-N -1 0 363.421 -1.091 50 0 FAAARM NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H]1CCC(=O)N1 ZINC000247709570 571119313 /nfs/dbraw/zinc/11/93/13/571119313.db2.gz HYZBGWLLSXSYLX-BBBLOLIVSA-N -1 0 354.363 -1.909 50 0 FAAARM CCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)[O-] ZINC000252620324 483574805 /nfs/dbraw/zinc/57/48/05/483574805.db2.gz MBXNJQIOLQPQQU-GARJFASQSA-N -1 0 372.422 -1.109 50 0 FAAARM CCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-] ZINC000252643795 483646924 /nfs/dbraw/zinc/64/69/24/483646924.db2.gz ZWUYIUKRISXUCZ-DCAQKATOSA-N -1 0 372.422 -1.109 50 0 FAAARM CCCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-] ZINC000252643796 483646394 /nfs/dbraw/zinc/64/63/94/483646394.db2.gz ZWUYIUKRISXUCZ-GARJFASQSA-N -1 0 372.422 -1.109 50 0 FAAARM NS(=O)(=O)c1ccc([N-][C@]2(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000257347364 483187266 /nfs/dbraw/zinc/18/72/66/483187266.db2.gz GBKRMXPMCRWBET-CSYMLDBXSA-N -1 0 350.349 -3.134 50 0 FAAARM NS(=O)(=O)c1ccc([N-][C@]2(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000257347365 483187163 /nfs/dbraw/zinc/18/71/63/483187163.db2.gz GBKRMXPMCRWBET-IYKVGLELSA-N -1 0 350.349 -3.134 50 0 FAAARM NS(=O)(=O)c1ccc([N-][C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000257347366 483186555 /nfs/dbraw/zinc/18/65/55/483186555.db2.gz GBKRMXPMCRWBET-WTPMCQDGSA-N -1 0 350.349 -3.134 50 0 FAAARM NS(=O)(=O)c1ccc([N-][C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000257347367 483186712 /nfs/dbraw/zinc/18/67/12/483186712.db2.gz GBKRMXPMCRWBET-YBXAARCKSA-N -1 0 350.349 -3.134 50 0 FAAARM CS(C)(=O)=NS(=O)(=O)N1CCN(C(=O)C2(C(=O)[O-])CC2)CC1 ZINC000585138604 482623504 /nfs/dbraw/zinc/62/35/04/482623504.db2.gz MJXMXVRGDRAJAP-UHFFFAOYSA-N -1 0 353.422 -1.032 50 0 FAAARM Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3[n-]nnc3=N)CC2)cc1 ZINC000952987906 658866454 /nfs/dbraw/zinc/86/64/54/658866454.db2.gz ZEHBSNVYYWOVMY-UHFFFAOYSA-N -1 0 365.419 -1.073 50 0 FAAARM