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)NC1=S ZINC000732305769 1069828788 /nfs/dbraw/zinc/82/87/88/1069828788.db2.gz BOZZBQQVWFRVTL-LUAWRHEFSA-N 1 0 420.499 -0.875 20 10 HBCDRO COCCN1C(=O)/C(=C/NNC2=[NH+]CC3=CNN(C(C)(C)C)C3=N2)C(=O)NC1=S ZINC000732305772 1069828704 /nfs/dbraw/zinc/82/87/04/1069828704.db2.gz BOZZBQQVWFRVTL-PKNBQFBNSA-N 1 0 420.499 -0.875 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)C(=O)N(C)C3=O)CC2)cc1 ZINC000733091958 1069855745 /nfs/dbraw/zinc/85/57/45/1069855745.db2.gz CUIQHCHHCNSZBH-UHFFFAOYSA-N 1 0 417.466 -0.256 20 10 HBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@H]2CC[N@H+](CCN3CCOCC3)C2)c1 ZINC000734557510 1069908299 /nfs/dbraw/zinc/90/82/99/1069908299.db2.gz GVKAABYAWVEEOU-HNNXBMFYSA-N 1 0 412.512 -0.100 20 10 HBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CC[N@H+](CCN3CCOCC3)C2)c1 ZINC000734557511 1069909335 /nfs/dbraw/zinc/90/93/35/1069909335.db2.gz GVKAABYAWVEEOU-OAHLLOKOSA-N 1 0 412.512 -0.100 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C[C@H](NC(C)=O)C(N)=O)CC2)cc1 ZINC000740740098 1069991444 /nfs/dbraw/zinc/99/14/44/1069991444.db2.gz ODTUQPDUBDWMOG-SFHVURJKSA-N 1 0 405.499 -0.296 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)c3cn(CC(N)=O)nn3)CC2)cc1 ZINC000742491577 1070028669 /nfs/dbraw/zinc/02/86/69/1070028669.db2.gz NEKQOXGHXNISBR-UHFFFAOYSA-N 1 0 401.471 -0.286 20 10 HBCDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2O)cn1 ZINC000743618622 1070042758 /nfs/dbraw/zinc/04/27/58/1070042758.db2.gz JSIRTCUGKBUPKA-UHFFFAOYSA-N 1 0 424.483 -0.110 20 10 HBCDRO C[NH+](C)CCN1C[C@@H](C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1=O ZINC000746136065 1070097300 /nfs/dbraw/zinc/09/73/00/1070097300.db2.gz ATEDLZUYOQRCEC-KRWDZBQOSA-N 1 0 422.551 -0.052 20 10 HBCDRO C[NH+](C)CCN1C[C@H](C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1=O ZINC000746136066 1070097443 /nfs/dbraw/zinc/09/74/43/1070097443.db2.gz ATEDLZUYOQRCEC-QGZVFWFLSA-N 1 0 422.551 -0.052 20 10 HBCDRO CN(C)c1ccc(CNC(=O)C(=O)Nc2cnn(CC(=O)NCC[NH+](C)C)c2)cc1 ZINC000768702046 1070214892 /nfs/dbraw/zinc/21/48/92/1070214892.db2.gz MMCRBCICCDMTEX-UHFFFAOYSA-N 1 0 415.498 -0.118 20 10 HBCDRO CN(Cc1ccccc1O)C(=O)C(=O)Nc1cnn(CC(=O)NCC[NH+](C)C)c1 ZINC000768717357 1070215445 /nfs/dbraw/zinc/21/54/45/1070215445.db2.gz QMZYIEJAGLINCT-UHFFFAOYSA-N 1 0 402.455 -0.136 20 10 HBCDRO C[NH+]1CCN(c2ccc(CN3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)CC1 ZINC000775645049 1071715196 /nfs/dbraw/zinc/71/51/96/1071715196.db2.gz VEKVWSIEPVPKFR-UHFFFAOYSA-N 1 0 415.538 -0.059 20 10 HBCDRO CCN(C)C(=O)CNC(=O)C(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000785526451 1070301240 /nfs/dbraw/zinc/30/12/40/1070301240.db2.gz DOCSYOCYPKATOS-UHFFFAOYSA-N 1 0 419.526 -0.082 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000785528208 1070301056 /nfs/dbraw/zinc/30/10/56/1070301056.db2.gz OFEUQSUWJXCDBL-UHFFFAOYSA-N 1 0 403.483 -0.718 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NCC[S@@](C)=O)CC2)cc1 ZINC000785528438 1070300961 /nfs/dbraw/zinc/30/09/61/1070300961.db2.gz HUDGMTNYVKSAKZ-MUUNZHRXSA-N 1 0 410.540 -0.182 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NCC[S@](C)=O)CC2)cc1 ZINC000785528441 1070301025 /nfs/dbraw/zinc/30/10/25/1070301025.db2.gz HUDGMTNYVKSAKZ-NDEPHWFRSA-N 1 0 410.540 -0.182 20 10 HBCDRO CNC(=O)CCN(C)C(=O)C(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000785529031 1070301171 /nfs/dbraw/zinc/30/11/71/1070301171.db2.gz UOCXVCLRDHDHFS-UHFFFAOYSA-N 1 0 419.526 -0.082 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCNC(=O)[C@@H]3C)CC2)cc1 ZINC000785529185 1070300990 /nfs/dbraw/zinc/30/09/90/1070300990.db2.gz VXXZHIYXFZLIHS-INIZCTEOSA-N 1 0 417.510 -0.330 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCNC(=O)[C@H]3C)CC2)cc1 ZINC000785529191 1070300886 /nfs/dbraw/zinc/30/08/86/1070300886.db2.gz VXXZHIYXFZLIHS-MRXNPFEDSA-N 1 0 417.510 -0.330 20 10 HBCDRO CN(C)C(=O)Cn1nc2n(c1=O)CCN(Cc1ccc(N3CC[NH+](C)CC3)cc1)C2 ZINC000786578075 1070332532 /nfs/dbraw/zinc/33/25/32/1070332532.db2.gz GIYCYUMYRAJFJC-UHFFFAOYSA-N 1 0 413.526 -0.099 20 10 HBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCCS(C)(=O)=O)cc2F)CC1 ZINC000788390640 1070409910 /nfs/dbraw/zinc/40/99/10/1070409910.db2.gz JDLSAWKBSAQXCZ-UHFFFAOYSA-N 1 0 414.503 -0.255 20 10 HBCDRO CS(=O)(=O)CCNC(=O)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000788390745 1070409988 /nfs/dbraw/zinc/40/99/88/1070409988.db2.gz KJSRTAMOPMABIX-UHFFFAOYSA-N 1 0 422.551 -0.004 20 10 HBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCC[C@]4(C3)NC(=O)NC4=O)CC2)cc1 ZINC000789377014 1070436405 /nfs/dbraw/zinc/43/64/05/1070436405.db2.gz BKHXBJOVMQUHBB-DYESRHJHSA-N 1 0 417.510 -0.148 20 10 HBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCC[C@]4(C3)NC(=O)NC4=O)CC2)cc1 ZINC000789377018 1070436606 /nfs/dbraw/zinc/43/66/06/1070436606.db2.gz BKHXBJOVMQUHBB-LAUBAEHRSA-N 1 0 417.510 -0.148 20 10 HBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCC[C@@]4(C3)NC(=O)NC4=O)CC2)cc1 ZINC000789377020 1070436638 /nfs/dbraw/zinc/43/66/38/1070436638.db2.gz BKHXBJOVMQUHBB-UTKZUKDTSA-N 1 0 417.510 -0.148 20 10 HBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCC[C@@]4(C3)NC(=O)NC4=O)CC2)cc1 ZINC000789377022 1070436316 /nfs/dbraw/zinc/43/63/16/1070436316.db2.gz BKHXBJOVMQUHBB-UWJYYQICSA-N 1 0 417.510 -0.148 20 10 HBCDRO COC(=O)CN1CCN(C[C@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000789406506 1070438208 /nfs/dbraw/zinc/43/82/08/1070438208.db2.gz YNBYBUMWGASWKR-IBGZPJMESA-N 1 0 406.527 -0.031 20 10 HBCDRO COC(=O)CN1CCN(C[C@@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000789406507 1070438066 /nfs/dbraw/zinc/43/80/66/1070438066.db2.gz YNBYBUMWGASWKR-LJQANCHMSA-N 1 0 406.527 -0.031 20 10 HBCDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789814280 1070448650 /nfs/dbraw/zinc/44/86/50/1070448650.db2.gz ZWDGFJBMIMVZFX-INIZCTEOSA-N 1 0 407.490 -0.360 20 10 HBCDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789814288 1070448850 /nfs/dbraw/zinc/44/88/50/1070448850.db2.gz ZWDGFJBMIMVZFX-MRXNPFEDSA-N 1 0 407.490 -0.360 20 10 HBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)cc2F)CC1 ZINC000805009065 1070585997 /nfs/dbraw/zinc/58/59/97/1070585997.db2.gz FRTQUGAQSIGRPP-KRWDZBQOSA-N 1 0 421.473 -0.704 20 10 HBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)cc2F)CC1 ZINC000805009066 1070585913 /nfs/dbraw/zinc/58/59/13/1070585913.db2.gz FRTQUGAQSIGRPP-QGZVFWFLSA-N 1 0 421.473 -0.704 20 10 HBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3CCNC(=O)[C@@H]3C)cc2F)CC1 ZINC000805010050 1070586123 /nfs/dbraw/zinc/58/61/23/1070586123.db2.gz SMFMXYZMCILGQZ-AWEZNQCLSA-N 1 0 405.474 -0.069 20 10 HBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3CCNC(=O)[C@H]3C)cc2F)CC1 ZINC000805010051 1070585971 /nfs/dbraw/zinc/58/59/71/1070585971.db2.gz SMFMXYZMCILGQZ-CQSZACIVSA-N 1 0 405.474 -0.069 20 10 HBCDRO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000806058537 1070623783 /nfs/dbraw/zinc/62/37/83/1070623783.db2.gz MPNZUSXFJDOYCS-IBGZPJMESA-N 1 0 403.527 -0.156 20 10 HBCDRO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C(=O)NC[C@@H]1C[N@H+](C)CCN1C ZINC000806058538 1070624029 /nfs/dbraw/zinc/62/40/29/1070624029.db2.gz MPNZUSXFJDOYCS-LJQANCHMSA-N 1 0 403.527 -0.156 20 10 HBCDRO C[NH+](C)CC(=O)N1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000917052030 1071782502 /nfs/dbraw/zinc/78/25/02/1071782502.db2.gz MESRSQLJOIWDSU-UHFFFAOYSA-N 1 0 421.517 -0.016 20 10 HBCDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(=O)CN2C(=O)CSC2=S)CC3)CC1 ZINC001144841651 1071055615 /nfs/dbraw/zinc/05/56/15/1071055615.db2.gz OXSZKZIQYSXHNZ-UHFFFAOYSA-N 1 0 408.553 -0.167 20 10 HBCDRO C[NH+](C)CCNC(=O)c1noc2c1CN(C(=O)CN1C(=O)CSC1=S)CC2 ZINC001144841698 1071055791 /nfs/dbraw/zinc/05/57/91/1071055791.db2.gz QPRDSQLMKNZQEY-UHFFFAOYSA-N 1 0 411.509 -0.289 20 10 HBCDRO CS(=O)(=O)N(Cc1noc2c1C[NH2+]CC2)C(=O)CN1C(=O)CSC1=S ZINC001144841909 1071055725 /nfs/dbraw/zinc/05/57/25/1071055725.db2.gz ZVRJXYALLKSXTD-UHFFFAOYSA-N 1 0 404.495 -0.531 20 10 HBCDRO O=C(CN1C(=O)CSC1=S)NCc1cc(N2CCS(=O)(=O)CC2)cc[nH+]1 ZINC001144852882 1071056359 /nfs/dbraw/zinc/05/63/59/1071056359.db2.gz NCPZCTOGFVPRBW-UHFFFAOYSA-N 1 0 414.534 -0.207 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)CC2)cc1 ZINC001146627046 1071097105 /nfs/dbraw/zinc/09/71/05/1071097105.db2.gz UPUZLBSUXWMPAW-VAMGGRTRSA-N 1 0 405.495 -0.264 20 10 HBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CC[C@H]4OCC(=O)N[C@@H]4C3)CC2)cc1 ZINC001170905202 1070974085 /nfs/dbraw/zinc/97/40/85/1070974085.db2.gz MUEMRYHKGRTDTE-DFQSSKMNSA-N 1 0 404.511 -0.233 20 10 HBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CC[C@H]4OCC(=O)N[C@@H]4C3)CC2)cc1 ZINC001170905203 1070974297 /nfs/dbraw/zinc/97/42/97/1070974297.db2.gz MUEMRYHKGRTDTE-MISYRCLQSA-N 1 0 404.511 -0.233 20 10 HBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCC(=O)NCC34COC4)CC2)cc1 ZINC001175724245 1071212979 /nfs/dbraw/zinc/21/29/79/1071212979.db2.gz KFZQWLKUWZPERU-GOSISDBHSA-N 1 0 404.511 -0.231 20 10 HBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCC(=O)NCC34COC4)CC2)cc1 ZINC001175724255 1071213054 /nfs/dbraw/zinc/21/30/54/1071213054.db2.gz KFZQWLKUWZPERU-SFHVURJKSA-N 1 0 404.511 -0.231 20 10 HBCDRO Cn1cc(S(=O)(=O)NCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cn1 ZINC001176073172 1071216867 /nfs/dbraw/zinc/21/68/67/1071216867.db2.gz IOKGGELUIWXLML-UHFFFAOYSA-N 1 0 406.512 -0.233 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C[C@@H]3NC(=O)CNC3=O)CC2)cc1 ZINC001183726394 1071475407 /nfs/dbraw/zinc/47/54/07/1071475407.db2.gz BHNHLOKXIHHYGG-KRWDZBQOSA-N 1 0 403.483 -0.672 20 10 HBCDRO Cc1cc(=O)oc2cc([O-])c(C[N@H+](C)CC(=O)NCCN(CC[NH3+])N(O)N=O)cc12 ZINC001184359530 1071492150 /nfs/dbraw/zinc/49/21/50/1071492150.db2.gz FTEUIYNARYJALT-UHFFFAOYSA-N 1 0 422.442 -0.097 20 10 HBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CNC(=O)[C@@H]3CCC(=O)N3)CC2)cc1 ZINC001187524635 1071594227 /nfs/dbraw/zinc/59/42/27/1071594227.db2.gz SVRXDKUGTSJXEQ-SFHVURJKSA-N 1 0 417.510 -0.282 20 10 HBCDRO Cn1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(=O)n(C)c1=O ZINC001194156341 1071698670 /nfs/dbraw/zinc/69/86/70/1071698670.db2.gz OAIIOFAVSVGDIC-UHFFFAOYSA-N 1 0 407.496 -0.686 20 10 HBCDRO CNC(=O)CN1CCC[N@H+](C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001197960771 1071755875 /nfs/dbraw/zinc/75/58/75/1071755875.db2.gz YEWAGEBLSGZAKQ-FQEVSTJZSA-N 1 0 419.570 -0.068 20 10 HBCDRO CNC(=O)CN1CCC[N@H+](C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001197960778 1071755944 /nfs/dbraw/zinc/75/59/44/1071755944.db2.gz YEWAGEBLSGZAKQ-HXUWFJFHSA-N 1 0 419.570 -0.068 20 10 HBCDRO COC(=O)[C@@H]1CN(C)C(=O)CN1C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001198429922 1071763068 /nfs/dbraw/zinc/76/30/68/1071763068.db2.gz PFGOAMBHNZJDIC-HKUYNNGSSA-N 1 0 420.510 -0.506 20 10 HBCDRO COC(=O)[C@H]1CN(C)C(=O)CN1C[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001198429924 1071763174 /nfs/dbraw/zinc/76/31/74/1071763174.db2.gz PFGOAMBHNZJDIC-IEBWSBKVSA-N 1 0 420.510 -0.506 20 10 HBCDRO COC(=O)[C@@H]1CN(C)C(=O)CN1C[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001198429926 1071763105 /nfs/dbraw/zinc/76/31/05/1071763105.db2.gz PFGOAMBHNZJDIC-MJGOQNOKSA-N 1 0 420.510 -0.506 20 10 HBCDRO COC(=O)[C@H]1CN(C)C(=O)CN1C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001198429928 1071763029 /nfs/dbraw/zinc/76/30/29/1071763029.db2.gz PFGOAMBHNZJDIC-PKOBYXMFSA-N 1 0 420.510 -0.506 20 10 HBCDRO