smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccccc1[N+](=O)[O-] ZINC000408526599 570507968 /nfs/dbraw/zinc/50/79/68/570507968.db2.gz CQEFVQPSFHDXCI-UVTDQMKNSA-N 0 1 370.796 4.275 40 10 FICBMN Cc1ccc(N2C(=O)C(=Cc3cccn3C(C)(C)C)C(=O)NC2=S)cc1 ZINC000032116813 571056875 /nfs/dbraw/zinc/05/68/75/571056875.db2.gz WYUDOHCMUUVHLV-VBKFSLOCSA-N 0 1 367.474 4.223 40 10 FICBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C1=O ZINC000005947721 206240457 /nfs/dbraw/zinc/24/04/57/206240457.db2.gz YRQBQOZBTIWTIG-GZTJUZNOSA-N 0 1 365.433 4.033 40 10 FICBMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100041048 570498654 /nfs/dbraw/zinc/49/86/54/570498654.db2.gz RSKVVGQEANOEQO-XNTDXEJSSA-N 0 1 370.796 4.275 40 10 FICBMN C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3c4c(c(=O)oc31)CCC4)C2 ZINC000079194110 205060349 /nfs/dbraw/zinc/06/03/49/205060349.db2.gz XOKFJDHQQIGDJM-QKFKETGDSA-N 0 1 367.489 4.388 40 10 FICBMN CC(=O)NCCc1[nH]cnc1N=Nc1c(Cl)cc(Cl)cc1Cl ZINC000104182387 222351977 /nfs/dbraw/zinc/35/19/77/222351977.db2.gz LNCPKGDVGWXXJJ-QZQOTICOSA-N 0 1 360.632 4.464 40 10 FICBMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1ccc(Br)cn1 ZINC000016161050 570851648 /nfs/dbraw/zinc/85/16/48/570851648.db2.gz GJRFBOFZCCRHAN-UVTDQMKNSA-N 0 1 373.279 4.363 40 10 FICBMN CC(=O)NCCc1[nH]cnc1N=Nc1c(Cl)cc(Cl)cc1Cl ZINC000017043823 570865543 /nfs/dbraw/zinc/86/55/43/570865543.db2.gz LNCPKGDVGWXXJJ-MRCUWXFGSA-N 0 1 360.632 4.464 40 10 FICBMN CC[NH+](CC)CCOC(=O)c1ccc(NN=C2C=CC(=O)C=C2[O-])cc1 ZINC000104345664 206000064 /nfs/dbraw/zinc/00/00/64/206000064.db2.gz CYJVMBWPCUFULE-MRCUWXFGSA-N 0 1 357.410 4.012 40 10 FICBMN CCc1cccc2c(C=C3C(=O)NC(=O)N(C4CCCCC4)C3=O)c[nH]c21 ZINC000006959455 570788328 /nfs/dbraw/zinc/78/83/28/570788328.db2.gz HAJSBQPBYUYVLN-GZTJUZNOSA-N 0 1 365.433 4.365 40 10 FICBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000199499950 571310002 /nfs/dbraw/zinc/31/00/02/571310002.db2.gz DVGJGNQSLAWLRD-ATVHPVEESA-N 0 1 364.788 4.061 40 10 FICBMN CCCOc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000005940333 206199582 /nfs/dbraw/zinc/19/95/82/206199582.db2.gz GMMBLIJNCWOTJF-UHFFFAOYSA-N 0 1 374.487 4.400 40 10 FICBMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1C ZINC000003136506 204080052 /nfs/dbraw/zinc/08/00/52/204080052.db2.gz JRYYIEYLVMEOJA-OVCLIPMQSA-N 0 1 361.228 4.072 40 10 FICBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Cl)cc1 ZINC000059135750 571087506 /nfs/dbraw/zinc/08/75/06/571087506.db2.gz DQEVKBYWRSGSOR-FMIVXFBMSA-N 0 1 360.797 4.151 40 10 FICBMN COc1cc(N2N=C(C)C(=CNc3ccccc3OC)C2=O)ccc1Cl ZINC000408532967 570514535 /nfs/dbraw/zinc/51/45/35/570514535.db2.gz NMCVRSNSNOSYKT-KAMYIIQDSA-N 0 1 371.824 4.076 40 10 FICBMN COc1cc(-n2[nH]c(C)c(C=Nc3ccccc3OC)c2=O)ccc1Cl ZINC000408532967 570514538 /nfs/dbraw/zinc/51/45/38/570514538.db2.gz NMCVRSNSNOSYKT-KAMYIIQDSA-N 0 1 371.824 4.076 40 10 FICBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1cccc(Cl)c1 ZINC000059135971 571087465 /nfs/dbraw/zinc/08/74/65/571087465.db2.gz WMCWKYWEXIGSBH-FMIVXFBMSA-N 0 1 360.797 4.151 40 10 FICBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccccc1Cl ZINC000059135783 571087408 /nfs/dbraw/zinc/08/74/08/571087408.db2.gz WTXBUIYEKBLPPN-PKNBQFBNSA-N 0 1 360.797 4.151 40 10 FICBMN FC(F)(F)c1n[nH]c(-c2cc3ccccc3o2)c1N=NN1CCOCC1 ZINC000016953108 570863734 /nfs/dbraw/zinc/86/37/34/570863734.db2.gz HPFSRIWLVZQQNA-LNVKXUELSA-N 0 1 365.315 4.173 40 10 FICBMN CN(C)c1ccc(-c2nc3ccc(NC(=O)Cc4ccccc4)cc3[nH]2)cc1 ZINC000005879091 207120510 /nfs/dbraw/zinc/12/05/10/207120510.db2.gz NWZMRWSNPQTDTE-UHFFFAOYSA-N 0 1 370.456 4.477 40 10 FICBMN Cc1cc(O)ccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226855799 209368756 /nfs/dbraw/zinc/36/87/56/209368756.db2.gz OHMCVNBRXHGUDO-UHFFFAOYSA-N 0 1 366.653 4.462 40 10 FICBMN OC1(c2ccc(F)cc2)CCN(Cc2ccc(N3CCCC3)c(F)c2)CC1 ZINC000012240630 207351360 /nfs/dbraw/zinc/35/13/60/207351360.db2.gz IOHSIKXKXUISQU-UHFFFAOYSA-N 0 1 372.459 4.049 40 10 FICBMN Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)s1 ZINC000409237893 570743063 /nfs/dbraw/zinc/74/30/63/570743063.db2.gz JIZPKORBQYTNKO-MHWRWJLKSA-N 0 1 370.499 4.011 40 10 FICBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1Sc1ccccc1 ZINC000107771898 571310004 /nfs/dbraw/zinc/31/00/04/571310004.db2.gz CPYVYKZDEXJACE-CYVLTUHYSA-N 0 1 372.449 4.299 40 10 FICBMN FC(F)(F)c1n[nH]c(-c2cc3ccccc3o2)c1N=NN1CCOCC1 ZINC000104127819 222350138 /nfs/dbraw/zinc/35/01/38/222350138.db2.gz HPFSRIWLVZQQNA-XTQSDGFTSA-N 0 1 365.315 4.173 40 10 FICBMN Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)ccc1F ZINC000225609379 571049178 /nfs/dbraw/zinc/04/91/78/571049178.db2.gz XRPAENGMCCKOGO-UHFFFAOYSA-N 0 1 369.417 4.166 40 10 FICBMN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000408533997 570515361 /nfs/dbraw/zinc/51/53/61/570515361.db2.gz ULLCXNYYLPQNFB-ZROIWOOFSA-N 0 1 361.232 4.415 40 10 FICBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(Sc2ccccc2)cc1 ZINC000034715440 571309810 /nfs/dbraw/zinc/30/98/10/571309810.db2.gz DVCYELWNVABIPL-HKWRFOASSA-N 0 1 372.449 4.299 40 10 FICBMN CCOc1cccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1 ZINC000000883001 219337162 /nfs/dbraw/zinc/33/71/62/219337162.db2.gz NFRIPAIUGIZOCV-UHFFFAOYSA-N 0 1 361.854 4.346 40 10 FICBMN Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000225599358 571048206 /nfs/dbraw/zinc/04/82/06/571048206.db2.gz SLAQMODXVDNUCZ-UHFFFAOYSA-N 0 1 369.417 4.166 40 10 FICBMN O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CN1CCCCCC1 ZINC000059475377 571091086 /nfs/dbraw/zinc/09/10/86/571091086.db2.gz WWKCGMQLNMAYPD-PTNGSMBKSA-N 0 1 366.939 4.375 40 10 FICBMN Cc1ccsc1/C=C1\C(=O)NC(=S)N(c2ccc(C(C)C)cc2)C1=O ZINC000409231726 570743979 /nfs/dbraw/zinc/74/39/79/570743979.db2.gz LUMLNBZQFXMAEO-XNTDXEJSSA-N 0 1 370.499 4.011 40 10 FICBMN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1C ZINC000100922780 222257595 /nfs/dbraw/zinc/25/75/95/222257595.db2.gz SLEMALVCZWMGCO-YBEGLDIGSA-N 0 1 370.796 4.275 40 10 FICBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1C ZINC000100922780 222257598 /nfs/dbraw/zinc/25/75/98/222257598.db2.gz SLEMALVCZWMGCO-YBEGLDIGSA-N 0 1 370.796 4.275 40 10 FICBMN CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059136249 263416404 /nfs/dbraw/zinc/41/64/04/263416404.db2.gz HWWUNAJVKAKIIN-CEHLPYKYSA-N 0 1 366.417 4.444 40 10 FICBMN Cc1[nH]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000408527715 570508298 /nfs/dbraw/zinc/50/82/98/570508298.db2.gz GGHPSMTZMUZCDF-BOPFTXTBSA-N 0 1 364.405 4.239 40 10 FICBMN CCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000005260038 570622643 /nfs/dbraw/zinc/62/26/43/570622643.db2.gz OOOXDGSCCOHJFK-UHFFFAOYSA-N 0 1 365.454 4.281 40 10 FICBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000005947706 570777920 /nfs/dbraw/zinc/77/79/20/570777920.db2.gz SXPVCRYCDLWWBO-MHWRWJLKSA-N 0 1 371.824 4.070 40 10 FICBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O ZINC000005947679 570778139 /nfs/dbraw/zinc/77/81/39/570778139.db2.gz SAHAZBGOEHNJJD-WOJGMQOQSA-N 0 1 365.433 4.033 40 10 FICBMN OC1(c2ccccc2F)CCN(Cc2ccc(N3CCCC3)c(F)c2)CC1 ZINC000012240427 570730487 /nfs/dbraw/zinc/73/04/87/570730487.db2.gz NDMKZZNXFOSIQU-UHFFFAOYSA-N 0 1 372.459 4.049 40 10 FICBMN O=S(=O)(Nc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1Cl ZINC000041105580 571096968 /nfs/dbraw/zinc/09/69/68/571096968.db2.gz UOKNXMVDAMIKRJ-UHFFFAOYSA-N 0 1 352.626 4.153 40 10 FICBMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000101141468 222263645 /nfs/dbraw/zinc/26/36/45/222263645.db2.gz YQFUFYAAGTVVII-GDNBJRDFSA-N 0 1 370.796 4.275 40 10 FICBMN CC[NH+](CC)CCOC(=O)c1ccc(NN=C2C=CC(=O)C=C2[O-])cc1 ZINC000004769350 570606156 /nfs/dbraw/zinc/60/61/56/570606156.db2.gz CYJVMBWPCUFULE-QZQOTICOSA-N 0 1 357.410 4.012 40 10 FICBMN Cc1[nH]n(-c2cccc(C)c2)c(=O)c1C=C1C(=O)N(c2ccccc2)N=C1C ZINC000001436355 570499845 /nfs/dbraw/zinc/49/98/45/570499845.db2.gz HHPPJQJSWLOBNU-CPNJWEJPSA-N 0 1 372.428 4.001 40 10 FICBMN C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3c4c(c(=O)oc31)CCC4)C2 ZINC000079194102 571090530 /nfs/dbraw/zinc/09/05/30/571090530.db2.gz XOKFJDHQQIGDJM-PSLXWICFSA-N 0 1 367.489 4.388 40 10 FICBMN Cc1ccc(C[N@H+](CCCn2ccnc2)Cc2cc(Cl)ccc2[O-])o1 ZINC000043277751 571099930 /nfs/dbraw/zinc/09/99/30/571099930.db2.gz ALRCMQJBJIKTJJ-UHFFFAOYSA-N 0 1 359.857 4.236 40 10 FICBMN Cc1ccc(C[N@@H+](CCCn2ccnc2)Cc2cc(Cl)ccc2[O-])o1 ZINC000043277751 571099934 /nfs/dbraw/zinc/09/99/34/571099934.db2.gz ALRCMQJBJIKTJJ-UHFFFAOYSA-N 0 1 359.857 4.236 40 10 FICBMN CC(c1c(C)[nH]n(-c2ccccc2)c1=O)=C1C(C)=NN(c2ccccc2)C1=O ZINC000016249342 220180863 /nfs/dbraw/zinc/18/08/63/220180863.db2.gz MGAFLHCRSZKJKT-ZHZULCJRSA-N 0 1 372.428 4.083 40 10 FICBMN Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)c1 ZINC000223675656 568697443 /nfs/dbraw/zinc/69/74/43/568697443.db2.gz BZZRJRKUJPULQQ-UHFFFAOYSA-N 0 1 365.454 4.335 40 10 FICBMN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000001084633 219367294 /nfs/dbraw/zinc/36/72/94/219367294.db2.gz CBQKQCKEKIZUQT-CUJDEGIUSA-N 0 1 359.212 4.011 40 10 FICBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O ZINC000005947672 570778041 /nfs/dbraw/zinc/77/80/41/570778041.db2.gz BGXIJQKNTZRBGP-WOJGMQOQSA-N 0 1 365.433 4.033 40 10 FICBMN