smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)/C(=C\NNC2=[NH+]CC3=CNN(C(C)(C)C)C3=N2)C(=O)[N-]C1=S ZINC000732305769 1069828810 /nfs/dbraw/zinc/82/88/10/1069828810.db2.gz BOZZBQQVWFRVTL-LUAWRHEFSA-N 0 1 420.499 -0.875 20 10 HBCDMN COCCN1C(=O)/C(=C/NNC2=[NH+]CC3=CNN(C(C)(C)C)C3=N2)C(=O)[N-]C1=S ZINC000732305772 1069828738 /nfs/dbraw/zinc/82/87/38/1069828738.db2.gz BOZZBQQVWFRVTL-PKNBQFBNSA-N 0 1 420.499 -0.875 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)C(=O)N(C)C3=O)CC2)cc1 ZINC000733091958 1069855763 /nfs/dbraw/zinc/85/57/63/1069855763.db2.gz CUIQHCHHCNSZBH-UHFFFAOYSA-N 0 1 417.466 -0.256 20 10 HBCDMN CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)c1 ZINC000734557510 1069908338 /nfs/dbraw/zinc/90/83/38/1069908338.db2.gz GVKAABYAWVEEOU-HNNXBMFYSA-N 0 1 412.512 -0.100 20 10 HBCDMN CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)c1 ZINC000734557511 1069909353 /nfs/dbraw/zinc/90/93/53/1069909353.db2.gz GVKAABYAWVEEOU-OAHLLOKOSA-N 0 1 412.512 -0.100 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C[C@H](NC(C)=O)C(N)=O)CC2)cc1 ZINC000740740098 1069991469 /nfs/dbraw/zinc/99/14/69/1069991469.db2.gz ODTUQPDUBDWMOG-SFHVURJKSA-N 0 1 405.499 -0.296 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)c3cn(CC(N)=O)nn3)CC2)cc1 ZINC000742491577 1070028703 /nfs/dbraw/zinc/02/87/03/1070028703.db2.gz NEKQOXGHXNISBR-UHFFFAOYSA-N 0 1 401.471 -0.286 20 10 HBCDMN C[NH+](C)CCNC(=O)Cn1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cn1 ZINC000743618622 1070042770 /nfs/dbraw/zinc/04/27/70/1070042770.db2.gz JSIRTCUGKBUPKA-UHFFFAOYSA-N 0 1 424.483 -0.110 20 10 HBCDMN CN1CCN(c2ccc(CN3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)CC1 ZINC000775645049 1071715215 /nfs/dbraw/zinc/71/52/15/1071715215.db2.gz VEKVWSIEPVPKFR-UHFFFAOYSA-N 0 1 415.538 -0.059 20 10 HBCDMN CCN(C)C(=O)CNC(=O)C(=O)NCCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000785526451 1070301256 /nfs/dbraw/zinc/30/12/56/1070301256.db2.gz DOCSYOCYPKATOS-UHFFFAOYSA-N 0 1 419.526 -0.082 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000785528208 1070301075 /nfs/dbraw/zinc/30/10/75/1070301075.db2.gz OFEUQSUWJXCDBL-UHFFFAOYSA-N 0 1 403.483 -0.718 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)NCC[S@@](C)=O)CC2)cc1 ZINC000785528438 1070300972 /nfs/dbraw/zinc/30/09/72/1070300972.db2.gz HUDGMTNYVKSAKZ-MUUNZHRXSA-N 0 1 410.540 -0.182 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)NCC[S@](C)=O)CC2)cc1 ZINC000785528441 1070301038 /nfs/dbraw/zinc/30/10/38/1070301038.db2.gz HUDGMTNYVKSAKZ-NDEPHWFRSA-N 0 1 410.540 -0.182 20 10 HBCDMN CNC(=O)CCN(C)C(=O)C(=O)NCCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000785529031 1070301187 /nfs/dbraw/zinc/30/11/87/1070301187.db2.gz UOCXVCLRDHDHFS-UHFFFAOYSA-N 0 1 419.526 -0.082 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)N3CCNC(=O)[C@@H]3C)CC2)cc1 ZINC000785529185 1070301010 /nfs/dbraw/zinc/30/10/10/1070301010.db2.gz VXXZHIYXFZLIHS-INIZCTEOSA-N 0 1 417.510 -0.330 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)N3CCNC(=O)[C@H]3C)CC2)cc1 ZINC000785529191 1070300907 /nfs/dbraw/zinc/30/09/07/1070300907.db2.gz VXXZHIYXFZLIHS-MRXNPFEDSA-N 0 1 417.510 -0.330 20 10 HBCDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(Cc1ccc(N3CCN(C)CC3)cc1)C2 ZINC000786578075 1070332550 /nfs/dbraw/zinc/33/25/50/1070332550.db2.gz GIYCYUMYRAJFJC-UHFFFAOYSA-N 0 1 413.526 -0.099 20 10 HBCDMN CCN1CCN(c2ccc(CNC(=O)C(=O)NCCS(C)(=O)=O)cc2F)CC1 ZINC000788390640 1070409926 /nfs/dbraw/zinc/40/99/26/1070409926.db2.gz JDLSAWKBSAQXCZ-UHFFFAOYSA-N 0 1 414.503 -0.255 20 10 HBCDMN COC(=O)CN1CCN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000789406506 1070438214 /nfs/dbraw/zinc/43/82/14/1070438214.db2.gz YNBYBUMWGASWKR-IBGZPJMESA-N 0 1 406.527 -0.031 20 10 HBCDMN COC(=O)CN1CCN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000789406507 1070438077 /nfs/dbraw/zinc/43/80/77/1070438077.db2.gz YNBYBUMWGASWKR-LJQANCHMSA-N 0 1 406.527 -0.031 20 10 HBCDMN CN1CCN(C)[C@@H](CNC(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000789814280 1070448668 /nfs/dbraw/zinc/44/86/68/1070448668.db2.gz ZWDGFJBMIMVZFX-INIZCTEOSA-N 0 1 407.490 -0.360 20 10 HBCDMN CN1CCN(C)[C@H](CNC(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000789814288 1070448860 /nfs/dbraw/zinc/44/88/60/1070448860.db2.gz ZWDGFJBMIMVZFX-MRXNPFEDSA-N 0 1 407.490 -0.360 20 10 HBCDMN CCN1CCN(c2ccc(CNC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)cc2F)CC1 ZINC000805009065 1070586017 /nfs/dbraw/zinc/58/60/17/1070586017.db2.gz FRTQUGAQSIGRPP-KRWDZBQOSA-N 0 1 421.473 -0.704 20 10 HBCDMN CCN1CCN(c2ccc(CNC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)cc2F)CC1 ZINC000805009066 1070585927 /nfs/dbraw/zinc/58/59/27/1070585927.db2.gz FRTQUGAQSIGRPP-QGZVFWFLSA-N 0 1 421.473 -0.704 20 10 HBCDMN CCN1CCN(c2ccc(CNC(=O)C(=O)N3CCNC(=O)[C@@H]3C)cc2F)CC1 ZINC000805010050 1070586139 /nfs/dbraw/zinc/58/61/39/1070586139.db2.gz SMFMXYZMCILGQZ-AWEZNQCLSA-N 0 1 405.474 -0.069 20 10 HBCDMN CCN1CCN(c2ccc(CNC(=O)C(=O)N3CCNC(=O)[C@H]3C)cc2F)CC1 ZINC000805010051 1070585984 /nfs/dbraw/zinc/58/59/84/1070585984.db2.gz SMFMXYZMCILGQZ-CQSZACIVSA-N 0 1 405.474 -0.069 20 10 HBCDMN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C(=O)NC[C@H]1CN(C)CCN1C ZINC000806058537 1070623802 /nfs/dbraw/zinc/62/38/02/1070623802.db2.gz MPNZUSXFJDOYCS-IBGZPJMESA-N 0 1 403.527 -0.156 20 10 HBCDMN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C(=O)NC[C@@H]1CN(C)CCN1C ZINC000806058538 1070624037 /nfs/dbraw/zinc/62/40/37/1070624037.db2.gz MPNZUSXFJDOYCS-LJQANCHMSA-N 0 1 403.527 -0.156 20 10 HBCDMN CNS(=O)(=O)c1cc(NS(=O)(=O)CCCS(=O)(=O)N(C)C)ccc1O ZINC000811700371 1070813727 /nfs/dbraw/zinc/81/37/27/1070813727.db2.gz KSYWFQDROOWDBX-UHFFFAOYSA-N 0 1 415.515 -0.677 20 10 HBCDMN CN(C)CC(=O)N1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000917052030 1071782513 /nfs/dbraw/zinc/78/25/13/1071782513.db2.gz MESRSQLJOIWDSU-UHFFFAOYSA-N 0 1 421.517 -0.016 20 10 HBCDMN CN1CCN(Cc2cn3c(n2)CN(C(=O)CN2C(=O)CSC2=S)CC3)CC1 ZINC001144841651 1071055625 /nfs/dbraw/zinc/05/56/25/1071055625.db2.gz OXSZKZIQYSXHNZ-UHFFFAOYSA-N 0 1 408.553 -0.167 20 10 HBCDMN CS(=O)(=O)N(Cc1noc2c1CNCC2)C(=O)CN1C(=O)CSC1=S ZINC001144841909 1071055741 /nfs/dbraw/zinc/05/57/41/1071055741.db2.gz ZVRJXYALLKSXTD-UHFFFAOYSA-N 0 1 404.495 -0.531 20 10 HBCDMN O=C(CN1C(=O)CSC1=S)NCc1cc(N2CCS(=O)(=O)CC2)ccn1 ZINC001144852882 1071056366 /nfs/dbraw/zinc/05/63/66/1071056366.db2.gz NCPZCTOGFVPRBW-UHFFFAOYSA-N 0 1 414.534 -0.207 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)CC2)cc1 ZINC001146627046 1071097113 /nfs/dbraw/zinc/09/71/13/1071097113.db2.gz UPUZLBSUXWMPAW-VAMGGRTRSA-N 0 1 405.495 -0.264 20 10 HBCDMN COc1ccc(N2CCN(C(=O)C=CC(=O)NCc3nnc(CO)[nH]3)CC2)cc1 ZINC001167491415 1068546717 /nfs/dbraw/zinc/54/67/17/1068546717.db2.gz CGEGJRWXMOHFNT-SREVYHEPSA-N 0 1 400.439 -0.173 20 10 HBCDMN COc1ccc(N2CCN(C(=O)C=CC(=O)NCc3n[nH]c(CO)n3)CC2)cc1 ZINC001167491415 1068546709 /nfs/dbraw/zinc/54/67/09/1068546709.db2.gz CGEGJRWXMOHFNT-SREVYHEPSA-N 0 1 400.439 -0.173 20 10 HBCDMN COc1ccc(N2CCN(C(=O)C=CC(=O)NCc3nnc(CO)[nH]3)CC2)cc1 ZINC001167491422 1068546449 /nfs/dbraw/zinc/54/64/49/1068546449.db2.gz CGEGJRWXMOHFNT-VOTSOKGWSA-N 0 1 400.439 -0.173 20 10 HBCDMN COc1ccc(N2CCN(C(=O)C=CC(=O)NCc3n[nH]c(CO)n3)CC2)cc1 ZINC001167491422 1068546436 /nfs/dbraw/zinc/54/64/36/1068546436.db2.gz CGEGJRWXMOHFNT-VOTSOKGWSA-N 0 1 400.439 -0.173 20 10 HBCDMN COc1ccc(N2CCN(C[C@@H](O)CN3CCC(=O)NCC34COC4)CC2)cc1 ZINC001175724245 1071212990 /nfs/dbraw/zinc/21/29/90/1071212990.db2.gz KFZQWLKUWZPERU-GOSISDBHSA-N 0 1 404.511 -0.231 20 10 HBCDMN COc1ccc(N2CCN(C[C@H](O)CN3CCC(=O)NCC34COC4)CC2)cc1 ZINC001175724255 1071213064 /nfs/dbraw/zinc/21/30/64/1071213064.db2.gz KFZQWLKUWZPERU-SFHVURJKSA-N 0 1 404.511 -0.231 20 10 HBCDMN Cn1cc(S(=O)(=O)NCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cn1 ZINC001176073172 1071216881 /nfs/dbraw/zinc/21/68/81/1071216881.db2.gz IOKGGELUIWXLML-UHFFFAOYSA-N 0 1 406.512 -0.233 20 10 HBCDMN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(O)c(O)c1 ZINC001182157104 1071393880 /nfs/dbraw/zinc/39/38/80/1071393880.db2.gz HGMPQGSWJBVSPT-GJZGRUSLSA-N 0 1 415.450 -0.043 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)C[C@@H]3NC(=O)CNC3=O)CC2)cc1 ZINC001183726394 1071475419 /nfs/dbraw/zinc/47/54/19/1071475419.db2.gz BHNHLOKXIHHYGG-KRWDZBQOSA-N 0 1 403.483 -0.672 20 10 HBCDMN Cc1cc(=O)oc2cc([O-])c(C[N@@H+](C)CC(=O)N3CC(NS(C)(=O)=O)C3)cc12 ZINC001184359174 1071492240 /nfs/dbraw/zinc/49/22/40/1071492240.db2.gz LCDDJZRHIBLXGJ-UHFFFAOYSA-N 0 1 409.464 -0.001 20 10 HBCDMN Cc1cc(=O)oc2cc([O-])c(C[N@@H+](C)CC(=O)N3CC(N4CCNC(=O)C4)C3)cc12 ZINC001184359332 1071492197 /nfs/dbraw/zinc/49/21/97/1071492197.db2.gz NCTZWVNMBDQQEW-UHFFFAOYSA-N 0 1 414.462 -0.119 20 10 HBCDMN Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)NCCN(CC[NH3+])N(O)N=O)cc12 ZINC001184359530 1071492177 /nfs/dbraw/zinc/49/21/77/1071492177.db2.gz FTEUIYNARYJALT-UHFFFAOYSA-N 0 1 422.442 -0.097 20 10 HBCDMN COC(=O)CNC(=O)CNC(=O)C[N@@H+](C)Cc1cc2c(C)cc(=O)oc2cc1[O-] ZINC001184360871 1071492143 /nfs/dbraw/zinc/49/21/43/1071492143.db2.gz SWMBODGGXCHXFS-UHFFFAOYSA-N 0 1 405.407 -0.356 20 10 HBCDMN COC(=O)CNC(=O)CNC(=O)C[N@H+](C)Cc1cc2c(C)cc(=O)oc2cc1[O-] ZINC001184360871 1071492139 /nfs/dbraw/zinc/49/21/39/1071492139.db2.gz SWMBODGGXCHXFS-UHFFFAOYSA-N 0 1 405.407 -0.356 20 10 HBCDMN Cc1cc(=O)oc2cc([O-])c(C[N@@H+](C)CC(=O)NC3CN(S(C)(=O)=O)C3)cc12 ZINC001184362011 1071492055 /nfs/dbraw/zinc/49/20/55/1071492055.db2.gz MDDIBWCNFZNIDM-UHFFFAOYSA-N 0 1 409.464 -0.001 20 10 HBCDMN Cc1cc(=O)oc2cc([O-])c(C[N@@H+](C)CC(=O)N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc12 ZINC001184362978 1071491980 /nfs/dbraw/zinc/49/19/80/1071491980.db2.gz ZGVNFEPUBZXHMG-NRSSNHDFSA-N 0 1 406.435 -0.542 20 10 HBCDMN COc1ccc(N2CCN(CCCNC(=O)CNC(=O)[C@@H]3CCC(=O)N3)CC2)cc1 ZINC001187524635 1071594248 /nfs/dbraw/zinc/59/42/48/1071594248.db2.gz SVRXDKUGTSJXEQ-SFHVURJKSA-N 0 1 417.510 -0.282 20 10 HBCDMN COc1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)cc(O)c1O ZINC001193132763 1071678394 /nfs/dbraw/zinc/67/83/94/1071678394.db2.gz XLTXTXUAMVZPDW-STQMWFEESA-N 0 1 417.422 -0.353 20 10 HBCDMN Cn1cc(S(=O)(=O)[N-]Cc2ccc(N3CC[NH+](C)CC3)cc2)c(=O)n(C)c1=O ZINC001194156341 1071698675 /nfs/dbraw/zinc/69/86/75/1071698675.db2.gz OAIIOFAVSVGDIC-UHFFFAOYSA-N 0 1 407.496 -0.686 20 10 HBCDMN COC(=O)[C@@H]1CN(C)C(=O)CN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001198429922 1071763074 /nfs/dbraw/zinc/76/30/74/1071763074.db2.gz PFGOAMBHNZJDIC-HKUYNNGSSA-N 0 1 420.510 -0.506 20 10 HBCDMN COC(=O)[C@H]1CN(C)C(=O)CN1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001198429924 1071763176 /nfs/dbraw/zinc/76/31/76/1071763176.db2.gz PFGOAMBHNZJDIC-IEBWSBKVSA-N 0 1 420.510 -0.506 20 10 HBCDMN COC(=O)[C@@H]1CN(C)C(=O)CN1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001198429926 1071763112 /nfs/dbraw/zinc/76/31/12/1071763112.db2.gz PFGOAMBHNZJDIC-MJGOQNOKSA-N 0 1 420.510 -0.506 20 10 HBCDMN COC(=O)[C@H]1CN(C)C(=O)CN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001198429928 1071763047 /nfs/dbraw/zinc/76/30/47/1071763047.db2.gz PFGOAMBHNZJDIC-PKOBYXMFSA-N 0 1 420.510 -0.506 20 10 HBCDMN