smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N=C([O-])Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1 ZINC000001655062 562922708 /nfs/dbraw/zinc/92/27/08/562922708.db2.gz WIQQSAWZLPLKFB-UHFFFAOYSA-N -1 0 482.949 0.658 1 30 JCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12 ZINC000004574547 562933585 /nfs/dbraw/zinc/93/35/85/562933585.db2.gz ZGIPMGGESRKDMZ-CJFIEQAXSA-N -1 0 478.885 0.439 1 30 JCEFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\C=C(C)C(=O)O3)CS[C@H]12)c1csc(N)n1 ZINC000004769936 562933692 /nfs/dbraw/zinc/93/36/92/562933692.db2.gz DZVKCRUIQPGZQS-GBZRLRNQSA-N -1 0 491.507 0.201 1 30 JCEFRM [N-]=[N+]=Nc1ccc(C(=O)CSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1 ZINC000008034820 562938725 /nfs/dbraw/zinc/93/87/25/562938725.db2.gz POHHFIIXXRDDJW-CHWSQXEVSA-N -1 0 466.476 0.422 1 30 JCEFRM NC(=[NH2+])c1ccc(C#CCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013828168 562999042 /nfs/dbraw/zinc/99/90/42/562999042.db2.gz ZHZSTMZULSKKSK-PMACEKPBSA-N -1 0 478.505 0.874 1 30 JCEFRM CC[NH+](CC)[C@@H](CCC(=O)N[C@@H](CSCC1=CCCCC1=O)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026145145 563022289 /nfs/dbraw/zinc/02/22/89/563022289.db2.gz NZHYHWUJGHBPLX-HOTGVXAUSA-N -1 0 471.576 0.660 1 30 JCEFRM CC[NH+](CC)[C@H](CCC(=O)N[C@@H](CSCC1=CCCCC1=O)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026145152 563022293 /nfs/dbraw/zinc/02/22/93/563022293.db2.gz NZHYHWUJGHBPLX-JKSUJKDBSA-N -1 0 471.576 0.660 1 30 JCEFRM CC[NH+](CC)[C@@H](CCC(=O)N[C@H](CSCC1=CCCCC1=O)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026145159 563022266 /nfs/dbraw/zinc/02/22/66/563022266.db2.gz NZHYHWUJGHBPLX-CVEARBPZSA-N -1 0 471.576 0.660 1 30 JCEFRM CC[NH+](CC)[C@H](CCC(=O)N[C@H](CSCC1=CCCCC1=O)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026145166 563022228 /nfs/dbraw/zinc/02/22/28/563022228.db2.gz NZHYHWUJGHBPLX-HZPDHXFCSA-N -1 0 471.576 0.660 1 30 JCEFRM CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3csnn3)CS[C@@H]12)c1csc(N)n1 ZINC000026294796 563025921 /nfs/dbraw/zinc/02/59/21/563025921.db2.gz IWTMSCZLIKFBRF-SMMIFMFWSA-N -1 0 493.552 0.379 1 30 JCEFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3csnn3)CS[C@@H]12)c1csc(N)n1 ZINC000026294800 563025891 /nfs/dbraw/zinc/02/58/91/563025891.db2.gz IWTMSCZLIKFBRF-ACQKUMPMSA-N -1 0 493.552 0.379 1 30 JCEFRM CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3csnn3)CS[C@H]12)c1csc(N)n1 ZINC000026294805 563025896 /nfs/dbraw/zinc/02/58/96/563025896.db2.gz IWTMSCZLIKFBRF-SAGZUPIMSA-N -1 0 493.552 0.379 1 30 JCEFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3csnn3)CS[C@H]12)c1csc(N)n1 ZINC000026294810 563025924 /nfs/dbraw/zinc/02/59/24/563025924.db2.gz IWTMSCZLIKFBRF-ISGKPVDQSA-N -1 0 493.552 0.379 1 30 JCEFRM CCCO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21 ZINC000026567954 563029782 /nfs/dbraw/zinc/02/97/82/563029782.db2.gz FJTCCOYVOKKGKX-RDJZCZTQSA-N -1 0 499.600 0.052 1 30 JCEFRM CCCO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 ZINC000026567958 563029715 /nfs/dbraw/zinc/02/97/15/563029715.db2.gz FJTCCOYVOKKGKX-WBVHZDCISA-N -1 0 499.600 0.052 1 30 JCEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H]([NH3+])C(=O)[O-])cc1 ZINC000026572981 563030110 /nfs/dbraw/zinc/03/01/10/563030110.db2.gz PAWLKBRRHLRHKB-HOTGVXAUSA-N -1 0 470.548 0.479 1 30 JCEFRM C#CCN(Cc1ccc2nc(C[NH3+])[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000027750420 563051249 /nfs/dbraw/zinc/05/12/49/563051249.db2.gz ZCVQMPIMFWGGRD-IBGZPJMESA-N -1 0 477.477 0.679 1 30 JCEFRM C#CCN(Cc1ccc2nc(C[NH3+])[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000027750428 563051245 /nfs/dbraw/zinc/05/12/45/563051245.db2.gz ZCVQMPIMFWGGRD-LJQANCHMSA-N -1 0 477.477 0.679 1 30 JCEFRM Nc1ncnc2ncn([C@H]3C[C@H](O)[C@@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)O3)c21 ZINC000028604533 563071621 /nfs/dbraw/zinc/07/16/21/563071621.db2.gz YLXSPHJCJBXKNZ-YNEHKIRRSA-N -1 0 450.433 0.029 1 30 JCEFRM Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)C[C@H]3O)c21 ZINC000028604534 563071662 /nfs/dbraw/zinc/07/16/62/563071662.db2.gz NERGYNIRPZTXFM-DKRRZFASSA-N -1 0 450.433 0.029 1 30 JCEFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CC(=O)[O-])c5)c4s3)[C@H](C)[C@H]12 ZINC000028642627 563073018 /nfs/dbraw/zinc/07/30/18/563073018.db2.gz ANFYWHLLHNAANO-WDXSGGTDSA-O -1 0 497.509 0.652 1 30 JCEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc43)C(=O)N12 ZINC000028713406 563077286 /nfs/dbraw/zinc/07/72/86/563077286.db2.gz CUVNEENHHCPUBW-SZMVWBNQSA-N -1 0 495.492 0.020 1 30 JCEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1COC[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc43)C(=O)N21 ZINC000028713415 563077295 /nfs/dbraw/zinc/07/72/95/563077295.db2.gz JTOUOJVZXWFMAS-ZULIPRJHSA-N -1 0 494.504 0.438 1 30 JCEFRM Cn1cnc(S(=O)(=O)N(CC(=O)[O-])[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815236 563079347 /nfs/dbraw/zinc/07/93/47/563079347.db2.gz AVDCWFOBITYPCC-KRWDZBQOSA-N -1 0 469.527 0.732 1 30 JCEFRM Cn1cnc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815238 563079332 /nfs/dbraw/zinc/07/93/32/563079332.db2.gz AVDCWFOBITYPCC-QGZVFWFLSA-N -1 0 469.527 0.732 1 30 JCEFRM CO/N=C(\C(=O)N[C@H]1CON([C@@H](Oc2ccc(Cl)cc2)C(=O)[O-])C1=O)c1csc(N)n1 ZINC000029239082 563099340 /nfs/dbraw/zinc/09/93/40/563099340.db2.gz GOVXBHVZJWYLPM-HCEXKUIUSA-N -1 0 469.863 0.478 1 30 JCEFRM CO/N=C(\C(=O)N[C@H]1CON([C@H](Oc2ccc(Cl)cc2)C(=O)[O-])C1=O)c1csc(N)n1 ZINC000029239090 563099334 /nfs/dbraw/zinc/09/93/34/563099334.db2.gz GOVXBHVZJWYLPM-JXSUBCDGSA-N -1 0 469.863 0.478 1 30 JCEFRM C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)C=C([O-])c2ccc(N(C)C)nc2)[C@H](O)[C@@H]1O ZINC000029489575 563105747 /nfs/dbraw/zinc/10/57/47/563105747.db2.gz LHBFEGFMZYLNNO-DZGNYWRLSA-N -1 0 450.532 0.591 1 30 JCEFRM CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[n-]1 ZINC000031819155 563108520 /nfs/dbraw/zinc/10/85/20/563108520.db2.gz BHIGAJQJWPZXJF-UVBBWNMZSA-N -1 0 498.514 0.737 1 30 JCEFRM CN([C@@H](CCn1ccc(=O)[nH]c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000033972679 563111382 /nfs/dbraw/zinc/11/13/82/563111382.db2.gz VIEQRNPONXPTPB-SFHVURJKSA-N -1 0 474.495 0.914 1 30 JCEFRM CN([C@H](CCn1ccc(=O)[nH]c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000033972680 563111424 /nfs/dbraw/zinc/11/14/24/563111424.db2.gz VIEQRNPONXPTPB-GOSISDBHSA-N -1 0 474.495 0.914 1 30 JCEFRM CC[S@@](=O)c1nc2ccccn2c1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000034292238 563113054 /nfs/dbraw/zinc/11/30/54/563113054.db2.gz GPWYLWBDJARPPW-LJAQVGFWSA-N -1 0 454.490 0.984 1 30 JCEFRM CC[S@](=O)c1nc2ccccn2c1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000034292240 563112994 /nfs/dbraw/zinc/11/29/94/563112994.db2.gz GPWYLWBDJARPPW-GDLZYMKVSA-N -1 0 454.490 0.984 1 30 JCEFRM COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2c(S(C)(=O)=O)nc3ccccn32)n1 ZINC000034292242 563113071 /nfs/dbraw/zinc/11/30/71/563113071.db2.gz GVFRZUGAZDLJHM-UHFFFAOYSA-N -1 0 456.462 0.260 1 30 JCEFRM Nc1nc(Nc2ccc(S(=O)(=O)[N-]C(=O)[C@H](N)CO)cc2)nn1C(=O)c1c(F)cccc1F ZINC000036124411 563122416 /nfs/dbraw/zinc/12/24/16/563122416.db2.gz LNWXGYVVZJDLCP-CYBMUJFWSA-N -1 0 481.441 0.535 1 30 JCEFRM CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000036176618 563123326 /nfs/dbraw/zinc/12/33/26/563123326.db2.gz BRCVFVPDJZMQPO-STQMWFEESA-N -1 0 464.541 0.379 1 30 in-vivo JCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 ZINC000036384919 563128580 /nfs/dbraw/zinc/12/85/80/563128580.db2.gz FMTDIUIBLCQGJB-COSJYKDQSA-N -1 0 464.858 0.265 1 30 JCEFRM C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12 ZINC000036386996 563128999 /nfs/dbraw/zinc/12/89/99/563128999.db2.gz GGQJXCQBBONZFX-CKLJQEEZSA-N -1 0 476.869 0.216 1 30 JCEFRM CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C2=CC(=O)c3ccccc3C2=O)O[C@@H]1C(=O)[O-] ZINC000040393104 563138271 /nfs/dbraw/zinc/13/82/71/563138271.db2.gz GBJQGQMDSBLUJK-AFDCHOCNSA-N -1 0 460.391 0.639 1 30 JCEFRM Cc1cccc(S(=O)(=O)[N-]C(=O)NCC[NH2+]CCNC(=O)[N-]S(=O)(=O)c2cccc(C)c2)c1 ZINC000040393488 563138429 /nfs/dbraw/zinc/13/84/29/563138429.db2.gz TUMFLMZHCVJRAN-UHFFFAOYSA-N -1 0 497.599 0.978 1 30 JCEFRM CO/N=C(/C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])c1csc(NC=O)n1 ZINC000040568217 563146207 /nfs/dbraw/zinc/14/62/07/563146207.db2.gz PBMFGEDFVQBXKD-TWQGPDOTSA-N -1 0 493.567 0.679 1 30 JCEFRM CO/N=C(/C(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])c1csc(NC=O)n1 ZINC000040568220 563146197 /nfs/dbraw/zinc/14/61/97/563146197.db2.gz PBMFGEDFVQBXKD-OBQGFTMPSA-N -1 0 493.567 0.679 1 30 JCEFRM CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C(=O)[O-])O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O ZINC000040872818 563151511 /nfs/dbraw/zinc/15/15/11/563151511.db2.gz GBJQGQMDSBLUJK-WHZJULEDSA-N -1 0 460.391 0.639 1 30 JCEFRM COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043226444 563168931 /nfs/dbraw/zinc/16/89/31/563168931.db2.gz BRLNXXZUONEELL-WSRVUTDQSA-N -1 0 461.540 0.549 1 30 JCEFRM COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043226445 563168917 /nfs/dbraw/zinc/16/89/17/563168917.db2.gz BRLNXXZUONEELL-WWJWCPLUSA-N -1 0 461.540 0.549 1 30 JCEFRM COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C ZINC000043226505 563168952 /nfs/dbraw/zinc/16/89/52/563168952.db2.gz YDBSQIFIKIEBKD-WSRVUTDQSA-N -1 0 461.540 0.549 1 30 JCEFRM COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C ZINC000043226507 563168926 /nfs/dbraw/zinc/16/89/26/563168926.db2.gz YDBSQIFIKIEBKD-WWJWCPLUSA-N -1 0 461.540 0.549 1 30 JCEFRM C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000045496721 563195757 /nfs/dbraw/zinc/19/57/57/563195757.db2.gz ZUIYNCONWOPCFR-HOTGVXAUSA-O -1 0 455.509 0.553 1 30 JCEFRM CC(C)(C)C(=O)ON[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000049792728 563203876 /nfs/dbraw/zinc/20/38/76/563203876.db2.gz IRPBILJMDZHAKG-BAHXQUAYSA-N -1 0 483.547 0.303 1 30 JCEFRM CC(C)(C)C(=O)ON[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000049792729 563203896 /nfs/dbraw/zinc/20/38/96/563203896.db2.gz IRPBILJMDZHAKG-CVXDVXMKSA-N -1 0 483.547 0.303 1 30 JCEFRM CC(C)(C)C(=O)ON[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000049792730 563203900 /nfs/dbraw/zinc/20/39/00/563203900.db2.gz IRPBILJMDZHAKG-JQIDMEAISA-N -1 0 483.547 0.303 1 30 JCEFRM CC(C)(C)C(=O)ON[C@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000049792731 563203908 /nfs/dbraw/zinc/20/39/08/563203908.db2.gz IRPBILJMDZHAKG-LYUDMSCLSA-N -1 0 483.547 0.303 1 30 JCEFRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSCC#N)[C@H]3SC2)s1 ZINC000053076470 563205038 /nfs/dbraw/zinc/20/50/38/563205038.db2.gz OHFJGLWGLUNWDP-ZWNOBZJWSA-N -1 0 457.584 0.934 1 30 JCEFRM C=C1c2c([S-])ccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]12 ZINC000058500363 563206685 /nfs/dbraw/zinc/20/66/85/563206685.db2.gz XUJRLDAHUOJTQZ-HNDJMPFGSA-N -1 0 460.508 0.045 1 30 JCEFRM O=C([O-])[C@@]12C=CC(=O)[C@@](O)([C@@H](O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O1)[C@@H]2O ZINC000085491387 560075217 /nfs/dbraw/zinc/07/52/17/560075217.db2.gz LOKDLRDPBSWPIQ-XEBLDREYSA-N -1 0 482.397 0.316 1 30 biogenic,in-vitro JCEFRM O=C[C@@]1(O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)[O-])[C@H]1O ZINC000085491451 560075198 /nfs/dbraw/zinc/07/51/98/560075198.db2.gz OJRCMXGGXVKCHZ-KAHCOFSNSA-N -1 0 458.375 0.006 1 30 biogenic,in-vitro JCEFRM C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@H]3CC2)[C@@H]1O ZINC000095486228 291432068 /nfs/dbraw/zinc/43/20/68/291432068.db2.gz ZUDBDCBPZHGAEL-DRPYIUKTSA-N -1 0 482.570 0.416 1 30 biogenic,in-vitro JCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000004019711 562931940 /nfs/dbraw/zinc/93/19/40/562931940.db2.gz ZGIPMGGESRKDMZ-XRNKAMNCSA-N -1 0 478.885 0.439 3 30 in-vitro JCEFRM CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000009302286 562955834 /nfs/dbraw/zinc/95/58/34/562955834.db2.gz FFTVPQUHLQBXQZ-NZSJYHRGSA-N -1 0 457.483 0.030 3 30 JCEFRM