smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(N(CCNC(=S)NCCCc2c[nH]c[nH+]2)Cc2ccc(Cl)c(Cl)c2)nc1 ZINC000003822597 561683304 /nfs/dbraw/zinc/68/33/04/561683304.db2.gz YKUBAORRJVYOOP-UHFFFAOYSA-N 1 2 508.435 4.123 1 5 KIBFLO O=[N+]([O-])c1ccc(N(CCNC(=S)NCCCc2c[nH+]c[nH]2)Cc2ccc(Cl)c(Cl)c2)nc1 ZINC000003822597 561683302 /nfs/dbraw/zinc/68/33/02/561683302.db2.gz YKUBAORRJVYOOP-UHFFFAOYSA-N 1 2 508.435 4.123 1 5 KIBFLO COc1cc2c(cc1OC)C[N@@H+](CCn1c(=O)c3ccc([N+](=O)[O-])cc3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438320 561712034 /nfs/dbraw/zinc/71/20/34/561712034.db2.gz GVALHBYTVPPPRH-UHFFFAOYSA-N 1 2 529.597 4.113 1 5 KIBFLO COc1cc2c(cc1OC)C[N@H+](CCn1c(=O)c3ccc([N+](=O)[O-])cc3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438320 561712033 /nfs/dbraw/zinc/71/20/33/561712033.db2.gz GVALHBYTVPPPRH-UHFFFAOYSA-N 1 2 529.597 4.113 1 5 KIBFLO COc1cc2c(cc1OC)C[N@@H+](CCn1c(=O)c3cc([N+](=O)[O-])ccc3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438326 561712115 /nfs/dbraw/zinc/71/21/15/561712115.db2.gz NYPGJZWAUHDNPD-UHFFFAOYSA-N 1 2 529.597 4.113 1 5 KIBFLO COc1cc2c(cc1OC)C[N@H+](CCn1c(=O)c3cc([N+](=O)[O-])ccc3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438326 561712114 /nfs/dbraw/zinc/71/21/14/561712114.db2.gz NYPGJZWAUHDNPD-UHFFFAOYSA-N 1 2 529.597 4.113 1 5 KIBFLO COC(=O)[C@@H]1Cc2c([nH+]cn2Cc2ccc([N+](=O)[O-])c(C)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446958 561713268 /nfs/dbraw/zinc/71/32/68/561713268.db2.gz QNHIZJFWWFCQMO-MHZLTWQESA-N 1 2 524.577 4.406 1 5 KIBFLO COC(=O)[C@H]1Cc2c([nH+]cn2Cc2ccc([N+](=O)[O-])c(C)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000026959443 561829562 /nfs/dbraw/zinc/82/95/62/561829562.db2.gz QNHIZJFWWFCQMO-HHHXNRCGSA-N 1 2 524.577 4.406 1 5 KIBFLO O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)n2)cc1 ZINC000028339759 561913839 /nfs/dbraw/zinc/91/38/39/561913839.db2.gz QMJYDRZHLABSOB-UHFFFAOYSA-N 1 2 537.628 4.177 1 5 KIBFLO COc1c(C(=O)NCC[NH+]2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(Br)c2ccccc21 ZINC000028767947 561960093 /nfs/dbraw/zinc/96/00/93/561960093.db2.gz CWHYKZYCZYQHQP-UHFFFAOYSA-N 1 2 513.392 4.071 1 5 KIBFLO COc1c(C(=O)NCC[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)cc(Br)c2ccccc21 ZINC000028767949 561960065 /nfs/dbraw/zinc/96/00/65/561960065.db2.gz VHQRCCSUCSHGEI-UHFFFAOYSA-N 1 2 513.392 4.071 1 5 KIBFLO COc1c(C(=O)NCC[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Br)c2ccccc21 ZINC000028769722 561960864 /nfs/dbraw/zinc/96/08/64/561960864.db2.gz BCFBGMFQLQASNB-UHFFFAOYSA-N 1 2 513.392 4.071 1 5 KIBFLO O=C1NCc2c1c1c3cc(/C=C/Cn4cc[nH+]c4)ccc3n3c1c1c2c2cc(CO)ccc2n1C[C@@H](CO)C3 ZINC000028819627 561965619 /nfs/dbraw/zinc/96/56/19/561965619.db2.gz FMUKNNVZPSKGJO-IUINOXSKSA-N 1 2 517.589 4.170 1 5 KIBFLO O=C1NCc2c1c1c3cc(/C=C/Cn4cc[nH+]c4)ccc3n3c1c1c2c2cc(CO)ccc2n1C[C@H](CO)C3 ZINC000028819629 561965645 /nfs/dbraw/zinc/96/56/45/561965645.db2.gz FMUKNNVZPSKGJO-ZGTHZTNPSA-N 1 2 517.589 4.170 1 5 KIBFLO COc1cc2c(cc1OCC[NH+]1CCOCC1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125993 561998289 /nfs/dbraw/zinc/99/82/89/561998289.db2.gz PVCFEQBTCZYOHF-UHFFFAOYSA-N 1 2 520.542 4.299 1 5 KIBFLO Cc1cccc2nc3cccc(C(=O)NCCN4CC[NH+](CCNC(=O)c5cccc6nc7cccc(C)c7nc65)CC4)c3nc12 ZINC000029209546 562005557 /nfs/dbraw/zinc/00/55/57/562005557.db2.gz APLNWCQVOTUHPG-UHFFFAOYSA-N 1 2 612.738 4.274 1 5 KIBFLO COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(C(F)(F)F)cc2)[C@@H]1O ZINC000029400168 562019610 /nfs/dbraw/zinc/01/96/10/562019610.db2.gz YDHPXNAQISFKNA-FUPPJEDESA-N 1 2 522.480 4.216 1 5 KIBFLO COC(=O)C[N@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000034799966 562040778 /nfs/dbraw/zinc/04/07/78/562040778.db2.gz LAOIBIIMKUINJL-YWXKVOIDSA-N 1 2 538.604 4.239 1 5 KIBFLO COC(=O)C[N@@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000034799966 562040777 /nfs/dbraw/zinc/04/07/77/562040777.db2.gz LAOIBIIMKUINJL-YWXKVOIDSA-N 1 2 538.604 4.239 1 5 KIBFLO O=C(NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1cc2ccccc2o1 ZINC000049722611 562672286 /nfs/dbraw/zinc/67/22/86/562672286.db2.gz ZMRYPOFWYACWLA-NRFANRHFSA-N 1 2 563.542 4.151 1 5 KIBFLO C[C@@H]1CN(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)C[C@H](C)[N@@H+]1CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000049898371 562692476 /nfs/dbraw/zinc/69/24/76/562692476.db2.gz DTDLIUAEGPNYGX-BGYRXZFFSA-N 1 2 650.648 4.096 1 5 KIBFLO C[C@@H]1CN(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)C[C@H](C)[N@H+]1CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000049898371 562692475 /nfs/dbraw/zinc/69/24/75/562692475.db2.gz DTDLIUAEGPNYGX-BGYRXZFFSA-N 1 2 650.648 4.096 1 5 KIBFLO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)C[N@@H+](C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573231 562708654 /nfs/dbraw/zinc/70/86/54/562708654.db2.gz UOCNUTYNIHRYPD-MHWRTBLVSA-N 1 2 517.513 4.053 1 5 KIBFLO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)C[N@H+](C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573231 562708653 /nfs/dbraw/zinc/70/86/53/562708653.db2.gz UOCNUTYNIHRYPD-MHWRTBLVSA-N 1 2 517.513 4.053 1 5 KIBFLO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)C[N@@H+](C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573233 562708677 /nfs/dbraw/zinc/70/86/77/562708677.db2.gz UOCNUTYNIHRYPD-NUKCWJJBSA-N 1 2 517.513 4.053 1 5 KIBFLO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)C[N@H+](C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573233 562708676 /nfs/dbraw/zinc/70/86/76/562708676.db2.gz UOCNUTYNIHRYPD-NUKCWJJBSA-N 1 2 517.513 4.053 1 5 KIBFLO O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000073162376 562734205 /nfs/dbraw/zinc/73/42/05/562734205.db2.gz LLOXNKGYLXHSCC-RUZDIDTESA-N 1 2 507.562 4.111 1 5 KIBFLO O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000073162379 562734202 /nfs/dbraw/zinc/73/42/02/562734202.db2.gz LLOXNKGYLXHSCC-VWLOTQADSA-N 1 2 507.562 4.111 1 5 KIBFLO O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000073164062 562734263 /nfs/dbraw/zinc/73/42/63/562734263.db2.gz QVGMEGYJNBEWIO-RUZDIDTESA-N 1 2 525.552 4.250 1 5 KIBFLO O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000073164067 562734251 /nfs/dbraw/zinc/73/42/51/562734251.db2.gz QVGMEGYJNBEWIO-VWLOTQADSA-N 1 2 525.552 4.250 1 5 KIBFLO O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000073196780 562735187 /nfs/dbraw/zinc/73/51/87/562735187.db2.gz NSCIWXGEGSQEOF-RUZDIDTESA-N 1 2 507.562 4.111 1 5 KIBFLO O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000073196781 562735168 /nfs/dbraw/zinc/73/51/68/562735168.db2.gz NSCIWXGEGSQEOF-VWLOTQADSA-N 1 2 507.562 4.111 1 5 KIBFLO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C(C)C)C(C)C)cc1 ZINC000095560585 562763085 /nfs/dbraw/zinc/76/30/85/562763085.db2.gz CFOKNQFWJGSGNX-SANMLTNESA-O 1 2 527.686 4.070 1 5 KIBFLO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(CC[N+](C)(C)C)Cc2ccccc2)cc1 ZINC000095560593 562763103 /nfs/dbraw/zinc/76/31/03/562763103.db2.gz OAEFSBJQWFGYCK-LJAQVGFWSA-O 1 2 561.703 4.425 1 5 KIBFLO COc1ccccc1N1CC[NH+](C[C@@H](COc2cccc3c(=O)c4ccccc4oc23)OC(C)=O)CC1 ZINC000095596653 562777045 /nfs/dbraw/zinc/77/70/45/562777045.db2.gz ZWWAYOKUFBISCW-NRFANRHFSA-N 1 2 502.567 4.088 1 5 KIBFLO COc1ccccc1N1CC[NH+](C[C@H](COc2cccc3c(=O)c4ccccc4oc23)OC(C)=O)CC1 ZINC000095596654 562777047 /nfs/dbraw/zinc/77/70/47/562777047.db2.gz ZWWAYOKUFBISCW-OAQYLSRUSA-N 1 2 502.567 4.088 1 5 KIBFLO O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc54)CC3)n2)cc1 ZINC000098082914 562805394 /nfs/dbraw/zinc/80/53/94/562805394.db2.gz KNAOADULTXHJEI-UHFFFAOYSA-N 1 2 607.100 4.081 1 5 KIBFLO Nc1cc2cccc3c2c(c1)C(=O)N(CCCN1CC[NH+](CCCNc2ccc4ncn5c4c2c(=O)c2cc(F)ccc25)CC1)C3=O ZINC000102080992 562812668 /nfs/dbraw/zinc/81/26/68/562812668.db2.gz SLTLBHMZNVBYDC-UHFFFAOYSA-N 1 2 631.712 4.419 1 5 KIBFLO Nc1cc2cccc3c2c(c1)C(=O)N(CCCN1CC[NH+](CCCNc2ccc4ncn5c4c2c(=O)c2ccccc25)CC1)C3=O ZINC000102223695 562812960 /nfs/dbraw/zinc/81/29/60/562812960.db2.gz KVIKWNHVXMHHHO-UHFFFAOYSA-N 1 2 613.722 4.280 1 5 KIBFLO COc1cc2c(Br)c(C[N@H+]3CCC[C@@H]3C(N)=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103201258 562816060 /nfs/dbraw/zinc/81/60/60/562816060.db2.gz IZUTWKFKUGEKHR-GOSISDBHSA-N 1 2 503.393 4.240 1 5 KIBFLO COc1cc2c(Br)c(C[N@@H+]3CCC[C@@H]3C(N)=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103201258 562816059 /nfs/dbraw/zinc/81/60/59/562816059.db2.gz IZUTWKFKUGEKHR-GOSISDBHSA-N 1 2 503.393 4.240 1 5 KIBFLO COc1cc2c(Br)c(C[N@H+]3CCC[C@H]3C(N)=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103202408 562816168 /nfs/dbraw/zinc/81/61/68/562816168.db2.gz IZUTWKFKUGEKHR-SFHVURJKSA-N 1 2 503.393 4.240 1 5 KIBFLO COc1cc2c(Br)c(C[N@@H+]3CCC[C@H]3C(N)=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103202408 562816167 /nfs/dbraw/zinc/81/61/67/562816167.db2.gz IZUTWKFKUGEKHR-SFHVURJKSA-N 1 2 503.393 4.240 1 5 KIBFLO O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(CNc3[nH+]cnc4c3cnn4CCc3ccccc3)c2)cc1 ZINC000103253396 562820532 /nfs/dbraw/zinc/82/05/32/562820532.db2.gz RCLLBELMAPEMKU-UHFFFAOYSA-N 1 2 529.582 4.390 1 5 KIBFLO Cc1ccc(-c2nnc(N3CCN(C(=O)C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)nc2-c2ccc(C)cc2)cc1 ZINC000299839548 562888233 /nfs/dbraw/zinc/88/82/33/562888233.db2.gz YPGJHMFPPISVHB-UHFFFAOYSA-N 1 2 592.704 4.201 1 5 KIBFLO CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000653758710 562911196 /nfs/dbraw/zinc/91/11/96/562911196.db2.gz TWMSWAQXFZHXHR-RUZDIDTESA-N 1 2 519.525 4.014 1 5 KIBFLO CC1=C(C(=O)Nc2ccccn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000653758711 562911223 /nfs/dbraw/zinc/91/12/23/562911223.db2.gz TWMSWAQXFZHXHR-VWLOTQADSA-N 1 2 519.525 4.014 1 5 KIBFLO Cc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000653760639 562911300 /nfs/dbraw/zinc/91/13/00/562911300.db2.gz KZCYDADJRNBKKT-AREMUKBSSA-N 1 2 533.552 4.323 1 5 KIBFLO Cc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000653760642 562911283 /nfs/dbraw/zinc/91/12/83/562911283.db2.gz KZCYDADJRNBKKT-SANMLTNESA-N 1 2 533.552 4.323 1 5 KIBFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)[N@H+]3CCOc2ccccc2)cc1 ZINC000072138428 562728787 /nfs/dbraw/zinc/72/87/87/562728787.db2.gz OWFWSGLIPAHJTJ-PWUYWRBVSA-N 1 2 561.660 4.498 3 5 KIBFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)[N@@H+]3CCOc2ccccc2)cc1 ZINC000072138428 562728786 /nfs/dbraw/zinc/72/87/86/562728786.db2.gz OWFWSGLIPAHJTJ-PWUYWRBVSA-N 1 2 561.660 4.498 3 5 KIBFLO