smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000001315735 551640382 /nfs/dbraw/zinc/64/03/82/551640382.db2.gz UFSNNNOBEIVFME-HFMPRLQTSA-N 0 1 539.928 4.325 40 5 KIBBMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000001315757 551640514 /nfs/dbraw/zinc/64/05/14/551640514.db2.gz JKHDSYGWXDPJOK-HFMPRLQTSA-N 0 1 539.928 4.325 40 5 KIBBMN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000001316104 551640746 /nfs/dbraw/zinc/64/07/46/551640746.db2.gz RPTKCNLFCBXWBF-SSVAKIOMSA-N 0 1 528.952 4.263 40 5 KIBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000001317238 551640693 /nfs/dbraw/zinc/64/06/93/551640693.db2.gz JDEKMCAUEFMCIR-VABKMULXSA-N 0 1 554.353 4.426 40 5 KIBBMN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(Cc5ccccc5)CC4)c3)CC2)cc1 ZINC000016691501 553573466 /nfs/dbraw/zinc/57/34/66/553573466.db2.gz AUUXQIBLGSRVOR-UHFFFAOYSA-N 0 1 529.641 4.278 40 5 KIBBMN CCOc1ccc(N2C(=O)[C@@H]3[C@H](SC4=NC(=S)SC4[C@H]3c3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000016711915 553574964 /nfs/dbraw/zinc/57/49/64/553574964.db2.gz SICVVHNLIJEGHR-BQFCYCMXSA-N 0 1 515.594 4.240 40 5 KIBBMN CCOc1ccc(N2C(=O)[C@@H]3[C@H](SC4=NC(=S)SC4[C@@H]3c3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000016711920 553574948 /nfs/dbraw/zinc/57/49/48/553574948.db2.gz SICVVHNLIJEGHR-RYRKJORJSA-N 0 1 515.594 4.240 40 5 KIBBMN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000017721876 553599354 /nfs/dbraw/zinc/59/93/54/553599354.db2.gz RJBSDGADCGPIIN-DSITVLBTSA-N 0 1 503.511 4.280 40 5 KIBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018246821 553611043 /nfs/dbraw/zinc/61/10/43/553611043.db2.gz LAWHJOWCNVZMAM-VABKMULXSA-N 0 1 509.902 4.317 40 5 KIBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000020061104 553674328 /nfs/dbraw/zinc/67/43/28/553674328.db2.gz JXYGQLMXHKWDHZ-UHFFFAOYSA-N 0 1 517.585 4.285 40 5 KIBBMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000030756835 553856842 /nfs/dbraw/zinc/85/68/42/553856842.db2.gz GSTHPLCIPINIRM-HAVVHWLPSA-N 0 1 501.524 4.365 40 5 KIBBMN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116351 553864755 /nfs/dbraw/zinc/86/47/55/553864755.db2.gz DMPSFUKCINMTHO-SNAWJCMRSA-N 0 1 501.156 4.352 40 5 KIBBMN CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000035877093 554087846 /nfs/dbraw/zinc/08/78/46/554087846.db2.gz LHMBYHDQQLQZIV-FGMVWKIJSA-N 0 1 522.561 4.172 40 5 KIBBMN CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000064097930 554510715 /nfs/dbraw/zinc/51/07/15/554510715.db2.gz LHMBYHDQQLQZIV-JDZJWIEASA-N 0 1 522.561 4.172 40 5 KIBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000096297359 553748433 /nfs/dbraw/zinc/74/84/33/553748433.db2.gz LAWHJOWCNVZMAM-VJBWXMMDSA-N 0 1 509.902 4.317 40 5 KIBBMN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954533 553823775 /nfs/dbraw/zinc/82/37/75/553823775.db2.gz RPTKCNLFCBXWBF-ZNSCEPEASA-N 0 1 528.952 4.263 40 5 KIBBMN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954535 553823829 /nfs/dbraw/zinc/82/38/29/553823829.db2.gz RPTKCNLFCBXWBF-FJJKMLSJSA-N 0 1 528.952 4.263 40 5 KIBBMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000097954732 553825050 /nfs/dbraw/zinc/82/50/50/553825050.db2.gz XXNYYPINKCEHAO-FKBYEOEOSA-N 0 1 524.327 4.417 40 5 KIBBMN CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000097956269 553837385 /nfs/dbraw/zinc/83/73/85/553837385.db2.gz ITSVQLVGGODNFB-ZZTIUOAXSA-N 0 1 526.933 4.062 40 5 KIBBMN C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)[C@@H]2[C@H](C)O1 ZINC000097956626 553840447 /nfs/dbraw/zinc/84/04/47/553840447.db2.gz UKAOQJRIRRTVIA-RQOZVNRLSA-N 0 1 529.347 4.005 40 5 KIBBMN CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-] ZINC000100311413 554300958 /nfs/dbraw/zinc/30/09/58/554300958.db2.gz CINDKSCJFSEYSG-UHFFFAOYSA-N 0 1 519.171 4.351 40 5 KIBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101128884 554647384 /nfs/dbraw/zinc/64/73/84/554647384.db2.gz JDEKMCAUEFMCIR-VJBWXMMDSA-N 0 1 554.353 4.426 40 5 KIBBMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000101159118 554659353 /nfs/dbraw/zinc/65/93/53/554659353.db2.gz XXNYYPINKCEHAO-FSSWDIPSSA-N 0 1 524.327 4.417 40 5 KIBBMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000101222264 554687617 /nfs/dbraw/zinc/68/76/17/554687617.db2.gz JKHDSYGWXDPJOK-DPLHUUCSSA-N 0 1 539.928 4.325 40 5 KIBBMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000101226569 554688893 /nfs/dbraw/zinc/68/88/93/554688893.db2.gz UFSNNNOBEIVFME-DPLHUUCSSA-N 0 1 539.928 4.325 40 5 KIBBMN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101249857 554693997 /nfs/dbraw/zinc/69/39/97/554693997.db2.gz RJBSDGADCGPIIN-SDHOMARFSA-N 0 1 503.511 4.280 40 5 KIBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102742116 555030995 /nfs/dbraw/zinc/03/09/95/555030995.db2.gz LAWHJOWCNVZMAM-XPWALMASSA-N 0 1 509.902 4.317 40 5 KIBBMN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@]2(C(=O)Nc3ccc(Cl)cc32)N2CCC[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000102750874 555044235 /nfs/dbraw/zinc/04/42/35/555044235.db2.gz RPTKCNLFCBXWBF-OEZPAIJMSA-N 0 1 528.952 4.263 40 5 KIBBMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102755398 555047436 /nfs/dbraw/zinc/04/74/36/555047436.db2.gz XXNYYPINKCEHAO-BHIFYINESA-N 0 1 524.327 4.417 40 5 KIBBMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000102763714 555054135 /nfs/dbraw/zinc/05/41/35/555054135.db2.gz JKHDSYGWXDPJOK-ZFGGDYGUSA-N 0 1 539.928 4.325 40 5 KIBBMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000102764471 555054326 /nfs/dbraw/zinc/05/43/26/555054326.db2.gz UFSNNNOBEIVFME-ZFGGDYGUSA-N 0 1 539.928 4.325 40 5 KIBBMN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102767841 555055846 /nfs/dbraw/zinc/05/58/46/555055846.db2.gz RJBSDGADCGPIIN-DSNGMDLFSA-N 0 1 503.511 4.280 40 5 KIBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102973946 555183866 /nfs/dbraw/zinc/18/38/66/555183866.db2.gz JDEKMCAUEFMCIR-XPWALMASSA-N 0 1 554.353 4.426 40 5 KIBBMN CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)sc2=N1 ZINC000104677144 571385340 /nfs/dbraw/zinc/38/53/40/571385340.db2.gz LFOWWIPOUZGWDN-GJFKPFFXSA-N 0 1 565.648 4.324 40 5 KIBBMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)sc2=N1 ZINC000104677147 571385307 /nfs/dbraw/zinc/38/53/07/571385307.db2.gz LFOWWIPOUZGWDN-LWUPDDLQSA-N 0 1 565.648 4.324 40 5 KIBBMN CCOc1ccc(N2C(=O)[C@@H]3SC4=NC(=S)SC4[C@H](c4cc([N+](=O)[O-])ccc4O)[C@@H]3C2=O)cc1 ZINC000137751762 571450449 /nfs/dbraw/zinc/45/04/49/571450449.db2.gz SICVVHNLIJEGHR-SOLBZPMBSA-N 0 1 515.594 4.240 40 5 KIBBMN COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O ZINC000139633330 571453212 /nfs/dbraw/zinc/45/32/12/571453212.db2.gz DYOBHMPSMBIRPW-FJWZAKCXSA-N 0 1 517.588 4.003 40 5 KIBBMN COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O ZINC000139633602 571453190 /nfs/dbraw/zinc/45/31/90/571453190.db2.gz DYOBHMPSMBIRPW-RQLGBQGVSA-N 0 1 517.588 4.003 40 5 KIBBMN COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000150385099 571468552 /nfs/dbraw/zinc/46/85/52/571468552.db2.gz SRFORVDSQZILLP-MYYYXRDXSA-N 0 1 662.681 4.238 40 5 KIBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000197829131 571565404 /nfs/dbraw/zinc/56/54/04/571565404.db2.gz FVVAQIAVAJLEJA-UHFFFAOYSA-N 0 1 626.669 4.247 40 5 KIBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197830001 571565692 /nfs/dbraw/zinc/56/56/92/571565692.db2.gz FFMJPOSDFJMJKR-UHFFFAOYSA-N 0 1 626.669 4.247 40 5 KIBBMN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000197850710 571565914 /nfs/dbraw/zinc/56/59/14/571565914.db2.gz BQIIFHJUYVXXPR-UHFFFAOYSA-N 0 1 661.118 4.298 40 5 KIBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000198313905 571567102 /nfs/dbraw/zinc/56/71/02/571567102.db2.gz IVYSNOQJPNXPIT-UHFFFAOYSA-N 0 1 626.669 4.247 40 5 KIBBMN COc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000215206664 571583736 /nfs/dbraw/zinc/58/37/36/571583736.db2.gz MYXMONSVZOAIBY-OVCLIPMQSA-N 0 1 512.281 4.150 40 5 KIBBMN O=C(Nc1nnc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1)c1ccc(Cl)cc1Cl ZINC000225424688 571791095 /nfs/dbraw/zinc/79/10/95/571791095.db2.gz QEIBLEHUZARFCJ-UHFFFAOYSA-N 0 1 508.752 4.460 40 5 KIBBMN CCOc1cc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261361999 572103849 /nfs/dbraw/zinc/10/38/49/572103849.db2.gz BRRAIVUJEDWAAC-HSZRJFAPSA-O 0 1 504.548 4.414 40 5 KIBBMN CCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261362001 572103821 /nfs/dbraw/zinc/10/38/21/572103821.db2.gz BRRAIVUJEDWAAC-QHCPKHFHSA-O 0 1 504.548 4.414 40 5 KIBBMN