smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSC[S@@](=O)C[C@H](C)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O ZINC000026156691 204847526 /nfs/dbraw/zinc/84/75/26/204847526.db2.gz CIOPNRONTBCAKE-SBVIXBPFSA-N -1 3 359.473 0.349 1 0 FCAFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cnn(C)c3)NC(=O)[N-]C1=O)C2 ZINC000049066551 205168309 /nfs/dbraw/zinc/16/83/09/205168309.db2.gz KFLZPQZYYHUBAI-KRWDZBQOSA-N -1 3 355.354 0.119 1 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)N[C@H](C)CO)cc1 ZINC000061921813 205289716 /nfs/dbraw/zinc/28/97/16/205289716.db2.gz QPJZRFKUULNUTC-SNVBAGLBSA-N -1 3 360.370 0.949 3 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)N[C@H](C)CO)cc1 ZINC000061921813 205289719 /nfs/dbraw/zinc/28/97/19/205289719.db2.gz QPJZRFKUULNUTC-SNVBAGLBSA-N -1 3 360.370 0.949 3 0 FCAFHM COC(=O)c1c(=O)[n-]c(=O)n(COCCO)c1Sc1ccccc1 ZINC000006482597 204249769 /nfs/dbraw/zinc/24/97/69/204249769.db2.gz FBPAOTJTYZYAEK-UHFFFAOYSA-N -1 3 352.368 0.441 1 0 FCAFHM O=c1[n-]c(=O)n(C[C@H]2CC[C@H](CO)C2)cc1I ZINC000040753650 205079576 /nfs/dbraw/zinc/07/95/76/205079576.db2.gz KSMYFDULLARRAI-YUMQZZPRSA-N -1 3 350.156 0.550 1 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)NC[C@@H](C)O)cc1 ZINC000061921814 205288983 /nfs/dbraw/zinc/28/89/83/205288983.db2.gz HUELFEMXBGKMOK-SNVBAGLBSA-N -1 3 360.370 0.949 3 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)NC[C@@H](C)O)cc1 ZINC000061921814 205288988 /nfs/dbraw/zinc/28/89/88/205288988.db2.gz HUELFEMXBGKMOK-SNVBAGLBSA-N -1 3 360.370 0.949 3 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)N(C)CCO)cc1 ZINC000061921633 205289471 /nfs/dbraw/zinc/28/94/71/205289471.db2.gz NBCMXDGORROHPA-UHFFFAOYSA-N -1 3 360.370 0.903 3 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)N(C)CCO)cc1 ZINC000061921633 205289474 /nfs/dbraw/zinc/28/94/74/205289474.db2.gz NBCMXDGORROHPA-UHFFFAOYSA-N -1 3 360.370 0.903 3 0 FCAFHM C[C@H](CC(=O)[O-])NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O ZINC000000838655 132378874 /nfs/dbraw/zinc/37/88/74/132378874.db2.gz JCPOBZPHVJZIPS-CYBMUJFWSA-N -1 3 374.441 0.074 1 0 FCAFHM N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1 ZINC000045253606 205118738 /nfs/dbraw/zinc/11/87/38/205118738.db2.gz BXQRVEHYSAERGE-ZFWWWQNUSA-N -1 3 356.382 0.966 1 0 FCAFHM O=C1[N-]c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2C1=O ZINC000103229763 209249960 /nfs/dbraw/zinc/24/99/60/209249960.db2.gz RQCUTXHKWJPTCR-UHFFFAOYSA-N -1 3 372.406 0.727 1 0 FCAFHM NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN([O-])C=O ZINC000034873589 208112582 /nfs/dbraw/zinc/11/25/82/208112582.db2.gz YODFBCZURREMBR-OLZOCXBDSA-N -1 3 354.407 0.216 1 0 FCAFHM CN1C=N[C@H](C(=O)[O-])C[C@@]1(C)COC(=O)c1cc(Br)c[nH]1 ZINC000040939958 208277202 /nfs/dbraw/zinc/27/72/02/208277202.db2.gz JLVBXJHKBZBAHE-GWCFXTLKSA-O -1 3 359.200 0.810 1 0 FCAFHM COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1[O-] ZINC000013826972 207486772 /nfs/dbraw/zinc/48/67/72/207486772.db2.gz BBJZNOAPOPJECG-VOTSOKGWSA-N -1 3 372.381 0.864 1 0 FCAFHM C[N-]S(=O)(=O)c1cc(-c2cnc(N)c(C(=O)NC)n2)ccc1Cl ZINC000095574213 209081416 /nfs/dbraw/zinc/08/14/16/209081416.db2.gz KIHHGWSXCNXSLK-UHFFFAOYSA-N -1 3 355.807 0.647 1 0 FCAFHM CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)F)c(=O)[n-]c2=O)C[C@@H]1OC(C)=O ZINC000096902999 209160027 /nfs/dbraw/zinc/16/00/27/209160027.db2.gz NFCVFJMSEKNVDB-HBNTYKKESA-N -1 3 362.285 0.257 1 0 FCAFHM O=c1[n-]c(=O)n(C[C@H]2CC[C@@H](CO)C2)cc1I ZINC000039160116 208207817 /nfs/dbraw/zinc/20/78/17/208207817.db2.gz KSMYFDULLARRAI-JGVFFNPUSA-N -1 3 350.156 0.550 1 0 FCAFHM COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000096271867 209148575 /nfs/dbraw/zinc/14/85/75/209148575.db2.gz QPLAQLNMYMJMQA-UWVGGRQHSA-N -1 3 354.384 0.246 1 0 FCAFHM CNS(=O)(=O)[N-]N(C)S(=O)(=O)c1ccc(Br)cc1 ZINC000001626213 210362694 /nfs/dbraw/zinc/36/26/94/210362694.db2.gz RVTUBFBGGUVODM-UHFFFAOYSA-N -1 3 358.239 0.038 1 0 FCAFHM COC[C@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000096271850 222107489 /nfs/dbraw/zinc/10/74/89/222107489.db2.gz KZJOHAIKJPMFAP-PHIMTYICSA-N -1 3 368.411 0.636 1 0 FCAFHM O=c1[n-]c(=O)n(C[C@@H]2CCC[C@@H]2CO)cc1I ZINC000026153060 211441537 /nfs/dbraw/zinc/44/15/37/211441537.db2.gz WXJHFEJWDNCTCM-JGVFFNPUSA-N -1 3 350.156 0.550 1 0 FCAFHM CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N([O-])C=O ZINC000071281626 136138844 /nfs/dbraw/zinc/13/88/44/136138844.db2.gz JKTGELXOMXEKJI-UHFFFAOYSA-N -1 3 359.423 0.904 1 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)N[C@@H](C)CO)cc1 ZINC000061921635 212027899 /nfs/dbraw/zinc/02/78/99/212027899.db2.gz QPJZRFKUULNUTC-JTQLQIEISA-N -1 3 360.370 0.949 3 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](C)CO)cc1 ZINC000061921635 212027902 /nfs/dbraw/zinc/02/79/02/212027902.db2.gz QPJZRFKUULNUTC-JTQLQIEISA-N -1 3 360.370 0.949 3 0 FCAFHM CC(C)CC1=C([O-])N(COC(=O)c2ccccc2O)S(=O)(=O)N1C ZINC000058590763 212012595 /nfs/dbraw/zinc/01/25/95/212012595.db2.gz NKOPBWVLZWJKOM-LBPRGKRZSA-N -1 3 356.400 0.940 1 0 FCAFHM CC[C@@H]1CC[C@H](CC)N1C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(C)=O ZINC000013778800 211058126 /nfs/dbraw/zinc/05/81/26/211058126.db2.gz JYEFPZPGDOKWJK-SZWZKDINSA-N -1 3 353.419 0.365 1 0 FCAFHM COC(=O)[C@@H]1CSCc2c([O-])cc(OC)c(C)c2C(=O)OCC(=O)N1 ZINC000013559797 211039717 /nfs/dbraw/zinc/03/97/17/211039717.db2.gz QLVSXUJRXXZNNB-JTQLQIEISA-N -1 3 369.395 0.771 1 0 FCAFHM CC(=O)O[C@@H]1[C@@H](F)[C@@H](CSC(C)=O)O[C@H]1n1cc(F)c(=O)[n-]c1=O ZINC000028647309 211496240 /nfs/dbraw/zinc/49/62/40/211496240.db2.gz FNDBOZUPBXQDMD-DTHBNOIPSA-N -1 3 364.326 0.123 1 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)NC[C@H](C)O)cc1 ZINC000061921812 212027742 /nfs/dbraw/zinc/02/77/42/212027742.db2.gz HUELFEMXBGKMOK-JTQLQIEISA-N -1 3 360.370 0.949 3 0 FCAFHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)NC[C@H](C)O)cc1 ZINC000061921812 212027744 /nfs/dbraw/zinc/02/77/44/212027744.db2.gz HUELFEMXBGKMOK-JTQLQIEISA-N -1 3 360.370 0.949 3 0 FCAFHM CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(Cl)c(-n3ccnc3)cc2c1=O ZINC000071332445 221343575 /nfs/dbraw/zinc/34/35/75/221343575.db2.gz HJHUPSUGEFKAIJ-UHFFFAOYSA-N -1 3 355.763 0.444 1 0 FCAFHM COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000096271847 222107371 /nfs/dbraw/zinc/10/73/71/222107371.db2.gz KZJOHAIKJPMFAP-QWRGUYRKSA-N -1 3 368.411 0.636 1 0 FCAFHM COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000096271870 222107413 /nfs/dbraw/zinc/10/74/13/222107413.db2.gz QPLAQLNMYMJMQA-VHSXEESVSA-N -1 3 354.384 0.246 1 0 FCAFHM CCOC(=S)[N-]Cc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000255981475 528402321 /nfs/dbraw/zinc/40/23/21/528402321.db2.gz JOSHUAQJVMGTGS-UTOMHMCBSA-N -1 3 357.428 0.304 1 0 endogenous,in-man FCAFHM CS[C@@]12Cc3cccc([O-])c3N1C(=O)[C@@](CO)(SC)N(C)C2=O ZINC000013377824 220065761 /nfs/dbraw/zinc/06/57/61/220065761.db2.gz BUSZSWVUELPPBM-HUUCEWRRSA-N -1 3 354.453 0.864 1 0 FCAFHM O=C([O-])c1cn(C2CC2)c2cc(N3CCNC[C@@H](O)C3)c(F)cc2c1=O ZINC000029245958 220598639 /nfs/dbraw/zinc/59/86/39/220598639.db2.gz LWHWQUHEUAZWEZ-LLVKDONJSA-N -1 3 361.373 0.944 1 0 FCAFHM CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000039796217 220865801 /nfs/dbraw/zinc/86/58/01/220865801.db2.gz SUPVSFFZWVOEOI-CQDKDKBSSA-N -1 3 365.430 0.382 1 0 FCAFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cnccn3)NC(=O)[N-]C1=O)C2 ZINC000049525757 221024709 /nfs/dbraw/zinc/02/47/09/221024709.db2.gz NNWAOWAMVGAOSU-KRWDZBQOSA-N -1 3 353.338 0.176 1 0 FCAFHM N[C@H]1CS(=O)(=O)C[C@@H](Cc2ccc([O-])c(Br)c2)[C@@H]1O ZINC000071317816 221343014 /nfs/dbraw/zinc/34/30/14/221343014.db2.gz CSNNEONDATWXHU-QRTLGDNMSA-N -1 3 350.234 0.430 1 0 FCAFHM CCCCc1nnc([C@@H]2OC(C(=O)[O-])=C[C@H](N)[C@H]2NC(C)=O)n1CCC ZINC000026293754 220510997 /nfs/dbraw/zinc/51/09/97/220510997.db2.gz QJOALQNGCCOIRS-NILFDRSVSA-N -1 3 365.434 0.903 1 0 FCAFHM N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-] ZINC000049066946 221017664 /nfs/dbraw/zinc/01/76/64/221017664.db2.gz FLRBAYNYIRAMDJ-BBRMVZONSA-N -1 3 353.382 0.799 1 0 FCAFHM N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-] ZINC000049066946 221017667 /nfs/dbraw/zinc/01/76/67/221017667.db2.gz FLRBAYNYIRAMDJ-BBRMVZONSA-N -1 3 353.382 0.799 1 0 FCAFHM COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)N[C@@H](CC(C)C)C(=O)OC ZINC000005481772 219683573 /nfs/dbraw/zinc/68/35/73/219683573.db2.gz RXHNXSVRVODATI-RYUDHWBXSA-N -1 3 352.453 0.586 3 0 FCAFHM CC(=O)N[C@@H](Cc1ccc([O-])cn1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012946809 220046568 /nfs/dbraw/zinc/04/65/68/220046568.db2.gz KTJYOWBDKSXNED-HNNXBMFYSA-N -1 3 357.366 0.880 1 0 FCAFHM CC[C@H]1CC[C@H](CC)N1C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(C)=O ZINC000027883898 220551646 /nfs/dbraw/zinc/55/16/46/220551646.db2.gz JYEFPZPGDOKWJK-JQPXUNLUSA-N -1 3 353.419 0.365 1 0 FCAFHM CC(=O)Oc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)[O-])cc1OC(C)=O ZINC000096937357 222143338 /nfs/dbraw/zinc/14/33/38/222143338.db2.gz LQBZZPCULBOWBC-LBPRGKRZSA-N -1 3 366.370 0.386 1 0 FCAFHM