smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]n1c(=O)c2cc3c(=O)n(NC(C)=O)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O ZINC000002154291 554071602 /nfs/dbraw/zinc/07/16/02/554071602.db2.gz QLGWBOAHBHKWFQ-UHFFFAOYSA-N -1 3 468.809 -0.023 50 0 JBAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000002645301 554263046 /nfs/dbraw/zinc/26/30/46/554263046.db2.gz GNHWWGYYFPEXQS-UHFFFAOYSA-N -1 3 486.506 -0.006 50 0 JBAAHM CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)NCC(=O)Nc3ccccc3[O-])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002665292 554278263 /nfs/dbraw/zinc/27/82/63/554278263.db2.gz ASIRXPOFJWOGGM-ZMIKWESLSA-N -1 3 479.486 -0.040 50 0 JBAAHM CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)Nc3ccccc3[O-])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002665293 554278327 /nfs/dbraw/zinc/27/83/27/554278327.db2.gz ASIRXPOFJWOGGM-KWXDATOUSA-N -1 3 479.486 -0.040 50 0 JBAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002867224 194166813 /nfs/dbraw/zinc/16/68/13/194166813.db2.gz ADPFLXJQLMNFIT-INIZCTEOSA-N -1 3 475.405 -0.269 50 0 JBAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002867225 194166885 /nfs/dbraw/zinc/16/68/85/194166885.db2.gz ADPFLXJQLMNFIT-MRXNPFEDSA-N -1 3 475.405 -0.269 50 0 JBAAHM O=C([N-]n1c(=O)c2cc3c(cc2c1=O)c(=O)n(NC(=O)c1ccncc1)c3=O)c1ccncc1 ZINC000003144065 194231686 /nfs/dbraw/zinc/23/16/86/194231686.db2.gz QZUMBKDJOCJUSF-UHFFFAOYSA-N -1 3 456.374 -0.530 50 0 JBAAHM Cn1c(N)c(C(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O ZINC000003441631 194325477 /nfs/dbraw/zinc/32/54/77/194325477.db2.gz JNOSRAQPPLBMBZ-UHFFFAOYSA-N -1 3 479.298 -0.323 50 0 JBAAHM CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000004557013 194392250 /nfs/dbraw/zinc/39/22/50/194392250.db2.gz BOCWTHDHJPOLAY-AVGNSLFASA-N -1 3 468.667 -0.257 50 0 JBAAHM CSCC[C@@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000004557015 194392225 /nfs/dbraw/zinc/39/22/25/194392225.db2.gz BOCWTHDHJPOLAY-XQQFMLRXSA-N -1 3 468.667 -0.257 50 0 JBAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCn2cnc3c(cnn3C)c2=O)c(=O)[n-]c1=O ZINC000008709150 569595323 /nfs/dbraw/zinc/59/53/23/569595323.db2.gz DQRYIBNPMPYHSI-UHFFFAOYSA-N -1 3 494.512 -0.168 50 0 JBAAHM Cc1ccc(C=CS(=O)(=O)[N-]CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000008753740 554655479 /nfs/dbraw/zinc/65/54/79/554655479.db2.gz KRUFIKNSPBQQLH-CMDGGOBGSA-N -1 3 450.473 -0.709 50 0 JBAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000008879010 554774421 /nfs/dbraw/zinc/77/44/21/554774421.db2.gz YFJYAVNHQOXGEU-UHFFFAOYSA-N -1 3 486.506 -0.234 50 0 JBAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)NC(C)(C)C2=O)c(=O)[n-]c1=O ZINC000009223074 554993143 /nfs/dbraw/zinc/99/31/43/554993143.db2.gz YQXDQXQIFRPWNU-UHFFFAOYSA-N -1 3 458.475 -0.371 50 0 JBAAHM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c[nH]c(=O)[n-]c1=O ZINC000009403258 555161479 /nfs/dbraw/zinc/16/14/79/555161479.db2.gz KDLFQARVXWZANL-UHFFFAOYSA-N -1 3 452.445 -0.812 50 0 JBAAHM CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000009415231 555182824 /nfs/dbraw/zinc/18/28/24/555182824.db2.gz BJTWXQAMOGHTFE-UHFFFAOYSA-N -1 3 451.505 -0.047 50 0 JBAAHM O=C(CN1CCCC1=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000012377123 555965338 /nfs/dbraw/zinc/96/53/38/555965338.db2.gz MANUXZDLXAFDLN-GOSISDBHSA-N -1 3 451.361 -0.026 50 0 JBAAHM O=C(CN1CCCC1=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000012377124 555965457 /nfs/dbraw/zinc/96/54/57/555965457.db2.gz MANUXZDLXAFDLN-SFHVURJKSA-N -1 3 451.361 -0.026 50 0 JBAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)c(=O)[n-]c1=O ZINC000012855773 195157322 /nfs/dbraw/zinc/15/73/22/195157322.db2.gz DRXXKFZCKBFWRP-UHFFFAOYSA-N -1 3 493.480 -0.453 50 0 JBAAHM CCCn1c(N)c(C(=O)COC(=O)CC[N-]S(=O)(=O)c2ccccc2F)c(=O)[nH]c1=O ZINC000013023223 556212455 /nfs/dbraw/zinc/21/24/55/556212455.db2.gz LRWZRJKHKQRXHO-UHFFFAOYSA-N -1 3 456.452 -0.238 50 0 JBAAHM CC(C)Cn1c(N)c(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(=O)n(C)c1=O ZINC000013072697 556271590 /nfs/dbraw/zinc/27/15/90/556271590.db2.gz PYMJHQUNDUZMDX-UHFFFAOYSA-N -1 3 457.443 -0.786 50 0 JBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000013118752 556331128 /nfs/dbraw/zinc/33/11/28/556331128.db2.gz KMGHCLOSSHMOFS-CYBMUJFWSA-N -1 3 450.473 -0.183 50 0 JBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000013118753 556331147 /nfs/dbraw/zinc/33/11/47/556331147.db2.gz KMGHCLOSSHMOFS-ZDUSSCGKSA-N -1 3 450.473 -0.183 50 0 JBAAHM COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)[nH]c(=O)[n-]c4=O)CC3)[nH]n2)cc1 ZINC000015680568 555948541 /nfs/dbraw/zinc/94/85/41/555948541.db2.gz GKECJGPEPAVGOU-UHFFFAOYSA-N -1 3 474.499 -0.083 50 0 JBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1 ZINC000015680579 555948518 /nfs/dbraw/zinc/94/85/18/555948518.db2.gz CNCAVTVIXLSUGI-UHFFFAOYSA-N -1 3 450.502 -0.030 50 0 JBAAHM COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)[nH]c(=O)[n-]c4=O)CC3)[nH]n2)c1 ZINC000015680615 555948664 /nfs/dbraw/zinc/94/86/64/555948664.db2.gz GGRPGTYCGMFEPC-UHFFFAOYSA-N -1 3 474.499 -0.083 50 0 JBAAHM CCN(C(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c1cccc2nsnc21)[C@@H]1CCS(=O)(=O)C1 ZINC000019076943 556328234 /nfs/dbraw/zinc/32/82/34/556328234.db2.gz RLYGTVCQOIQAEU-NWDGAFQWSA-N -1 3 490.585 -0.063 50 0 JBAAHM CCN(C(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c1cccc2nsnc21)[C@H]1CCS(=O)(=O)C1 ZINC000019076947 556328380 /nfs/dbraw/zinc/32/83/80/556328380.db2.gz RLYGTVCQOIQAEU-RYUDHWBXSA-N -1 3 490.585 -0.063 50 0 JBAAHM CCOC(=O)Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)n1 ZINC000020154252 555673889 /nfs/dbraw/zinc/67/38/89/555673889.db2.gz GZOOBXKSILBPFA-UHFFFAOYSA-N -1 3 485.544 -0.027 50 0 JBAAHM CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c([O-])n(C)c(=O)n(C)c4=O)N(C[C@H]2O)[C@H]3C1)OCO5 ZINC000020410843 555787873 /nfs/dbraw/zinc/78/78/73/555787873.db2.gz WUGZVVSUKLMSKB-DIIFFCDHSA-N -1 3 455.467 -0.121 50 0 biogenic JBAAHM CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c([O-])n(C)c(=O)n(C)c4=O)N(C[C@H]2O)[C@@H]3C1)OCO5 ZINC000020410849 569602352 /nfs/dbraw/zinc/60/23/52/569602352.db2.gz WUGZVVSUKLMSKB-FJFDBGDZSA-N -1 3 455.467 -0.121 50 0 biogenic JBAAHM CS(=O)(=O)N1CCN(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[n-]c(=O)n3C2CC2)CC1 ZINC000022419241 525174917 /nfs/dbraw/zinc/17/49/17/525174917.db2.gz JTEMLAJBYUXNDS-UHFFFAOYSA-N -1 3 480.572 -0.112 50 0 JBAAHM Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000035310581 569680048 /nfs/dbraw/zinc/68/00/48/569680048.db2.gz ZFHMFTFOHIYGDI-UHFFFAOYSA-N -1 3 468.536 -0.116 50 0 JBAAHM CN1CC[C@@]23c4c5c(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)ccc4C[C@@H]1[C@@H]2CCC(=O)[C@@H]3O5 ZINC000100055115 569752025 /nfs/dbraw/zinc/75/20/25/569752025.db2.gz VLSHIBYUEOPPRX-NSSRKTJTSA-N -1 3 461.467 -0.804 50 0 JBAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000100229969 569755962 /nfs/dbraw/zinc/75/59/62/569755962.db2.gz ZXFNFOWCQKYHLS-OAHLLOKOSA-N -1 3 461.378 -0.280 50 0 JBAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000100229970 569756005 /nfs/dbraw/zinc/75/60/05/569756005.db2.gz ZXFNFOWCQKYHLS-HNNXBMFYSA-N -1 3 461.378 -0.280 50 0 JBAAHM CCOC(=O)c1nnsc1[N-]C(C(=O)OC)=C(C(=O)OC)C(=CC(=O)OC)C(=O)OC ZINC000101385604 569795470 /nfs/dbraw/zinc/79/54/70/569795470.db2.gz ZIFNDSJPULTVFL-NQLNTKRDSA-N -1 3 457.417 -0.001 50 0 JBAAHM CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253496246 570100190 /nfs/dbraw/zinc/10/01/90/570100190.db2.gz KFKKTSXEZGNSGC-JGFGOLAASA-N -1 3 460.367 -0.656 50 0 biogenic JBAAHM CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253496247 570100219 /nfs/dbraw/zinc/10/02/19/570100219.db2.gz KFKKTSXEZGNSGC-SVZOTFJBSA-N -1 3 460.367 -0.656 50 0 biogenic JBAAHM CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253496248 570100209 /nfs/dbraw/zinc/10/02/09/570100209.db2.gz KFKKTSXEZGNSGC-XGYYKPKNSA-N -1 3 460.367 -0.656 50 0 biogenic JBAAHM CSCC[C@@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000255965009 570106563 /nfs/dbraw/zinc/10/65/63/570106563.db2.gz BOCWTHDHJPOLAY-RWMBFGLXSA-N -1 3 468.667 -0.257 50 0 JBAAHM CSCC[C@@H](NC(=O)[C@@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000255965010 570106475 /nfs/dbraw/zinc/10/64/75/570106475.db2.gz BOCWTHDHJPOLAY-YNEHKIRRSA-N -1 3 468.667 -0.257 50 0 JBAAHM