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)NCCCc2cnc[nH]2)Cc2ccc(Cl)c(Cl)c2)nc1 ZINC000003822597 561683300 /nfs/dbraw/zinc/68/33/00/561683300.db2.gz YKUBAORRJVYOOP-UHFFFAOYSA-N 0 1 508.435 4.123 1 5 KIBFMN CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1 ZINC000026292934 561780829 /nfs/dbraw/zinc/78/08/29/561780829.db2.gz MPXCAHIOXDLGIB-MKPREEDWSA-N 0 1 714.602 4.292 1 5 KIBFMN CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1 ZINC000026292939 561780914 /nfs/dbraw/zinc/78/09/14/561780914.db2.gz MPXCAHIOXDLGIB-CJVFJQJESA-N 0 1 714.602 4.292 1 5 KIBFMN CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1 ZINC000026292943 561780874 /nfs/dbraw/zinc/78/08/74/561780874.db2.gz MPXCAHIOXDLGIB-WTKROPBMSA-N 0 1 714.602 4.292 1 5 KIBFMN CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1 ZINC000026292948 561780924 /nfs/dbraw/zinc/78/09/24/561780924.db2.gz MPXCAHIOXDLGIB-FSYXMFPNSA-N 0 1 714.602 4.292 1 5 KIBFMN CO[C@H]1[C@@H]([N@@H+](C)CC(=O)[O-])C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027326567 561853815 /nfs/dbraw/zinc/85/38/15/561853815.db2.gz WKZTVBCDQYBGBO-SZGTYURGSA-N 0 1 524.577 4.151 1 5 KIBFMN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027639529 561875209 /nfs/dbraw/zinc/87/52/09/561875209.db2.gz ZOADGLVIUQUIIN-KRMIOCCOSA-N 0 1 563.655 4.180 1 5 KIBFMN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027639535 561875108 /nfs/dbraw/zinc/87/51/08/561875108.db2.gz ZOADGLVIUQUIIN-SYWZTQOGSA-N 0 1 563.655 4.180 1 5 KIBFMN COc1cc2c3cnc4cc5c(cc4c3n(CCN3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC)OCO5 ZINC000028521008 561929237 /nfs/dbraw/zinc/92/92/37/561929237.db2.gz ODDIQIDHCJJRSO-UHFFFAOYSA-N 0 1 552.631 4.267 1 5 KIBFMN CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N2CCC[C@@H](C(N)=O)C2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000028655488 561946578 /nfs/dbraw/zinc/94/65/78/561946578.db2.gz LZHXZGVGDIQVLP-ILMGVCIOSA-N 0 1 737.902 4.243 1 5 KIBFMN CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N2CCC[C@H](C(N)=O)C2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000028655493 561946608 /nfs/dbraw/zinc/94/66/08/561946608.db2.gz LZHXZGVGDIQVLP-GMAZNSQNSA-N 0 1 737.902 4.243 1 5 KIBFMN CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c43)C[C@H]21 ZINC000029038739 561989330 /nfs/dbraw/zinc/98/93/30/561989330.db2.gz OVPRAMLDKKOSKX-AYPBNUJASA-N 0 1 538.446 4.147 1 5 KIBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231214 562009277 /nfs/dbraw/zinc/00/92/77/562009277.db2.gz XJYPHZFNXOQNDC-HSZRJFAPSA-N 0 1 655.728 4.475 1 5 KIBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231221 562009308 /nfs/dbraw/zinc/00/93/08/562009308.db2.gz XJYPHZFNXOQNDC-QHCPKHFHSA-N 0 1 655.728 4.475 1 5 KIBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231577 562009313 /nfs/dbraw/zinc/00/93/13/562009313.db2.gz PSVZRNJUQSYWCB-JOCHJYFZSA-N 0 1 700.725 4.383 1 5 KIBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231583 562009240 /nfs/dbraw/zinc/00/92/40/562009240.db2.gz PSVZRNJUQSYWCB-QFIPXVFZSA-N 0 1 700.725 4.383 1 5 KIBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249394 562010998 /nfs/dbraw/zinc/01/09/98/562010998.db2.gz SCWGFKWFVVXZHG-OAQYLSRUSA-N 0 1 700.725 4.383 1 5 KIBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249401 562011044 /nfs/dbraw/zinc/01/10/44/562011044.db2.gz SCWGFKWFVVXZHG-NRFANRHFSA-N 0 1 700.725 4.383 1 5 KIBFMN Cc1noc2c1c(=O)n(CCCN1CCN(c3cccc(Cl)c3)CC1)nc2-c1ccc([N+](=O)[O-])cc1 ZINC000035080169 562044765 /nfs/dbraw/zinc/04/47/65/562044765.db2.gz PXZZPOKDABNTPC-UHFFFAOYSA-N 0 1 508.966 4.134 1 5 KIBFMN Cc1noc2c1c(=O)n(CCCN1CCN(c3cccc(Cl)c3)CC1)nc2-c1ccccc1[N+](=O)[O-] ZINC000035080222 562044723 /nfs/dbraw/zinc/04/47/23/562044723.db2.gz DGEOHXUOAUSOGR-UHFFFAOYSA-N 0 1 508.966 4.134 1 5 KIBFMN CN(CCC[N@@H+](C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000040936584 562085211 /nfs/dbraw/zinc/08/52/11/562085211.db2.gz XFGLLSDJDCPUKI-UHFFFAOYSA-N 0 1 506.559 4.478 1 5 KIBFMN CN(CCC[N@H+](C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000040936584 562085210 /nfs/dbraw/zinc/08/52/10/562085210.db2.gz XFGLLSDJDCPUKI-UHFFFAOYSA-N 0 1 506.559 4.478 1 5 KIBFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936584 562085208 /nfs/dbraw/zinc/08/52/08/562085208.db2.gz XFGLLSDJDCPUKI-UHFFFAOYSA-N 0 1 506.559 4.478 1 5 KIBFMN CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(=O)(=O)C(C)C)cc4F)c3[N+](=O)[O-])CC2)n1 ZINC000044387287 562656061 /nfs/dbraw/zinc/65/60/61/562656061.db2.gz ZFINOWQKYBMMSC-UHFFFAOYSA-N 0 1 533.586 4.340 1 5 KIBFMN CN1CCN(CCOc2cc3nc(-c4ccc(NC(=O)/C=C/c5ccc(F)cc5)cc4)n(O)c3cc2[N+](=O)[O-])CC1 ZINC000049695432 562670552 /nfs/dbraw/zinc/67/05/52/562670552.db2.gz LNDMSUBUIZTBRQ-NYYWCZLTSA-N 0 1 560.586 4.266 1 5 KIBFMN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000049780751 562682196 /nfs/dbraw/zinc/68/21/96/562682196.db2.gz ICDLMVIOEWJHKJ-NDEPHWFRSA-N 0 1 620.684 4.182 1 5 KIBFMN CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CC[N+](C)(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000049786015 562684235 /nfs/dbraw/zinc/68/42/35/562684235.db2.gz FRPUYYVUZJCDSJ-UHFFFAOYSA-O 0 1 707.753 4.010 1 5 KIBFMN COc1cccc(-n2c3nc4ccccc4n3c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3c2=O)c1 ZINC000053026129 562696128 /nfs/dbraw/zinc/69/61/28/562696128.db2.gz XIDSPMAZIGCQNP-UHFFFAOYSA-N 0 1 532.608 4.086 1 5 KIBFMN Cc1ccc(-n2c3nc4ccccc4n3c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3c2=O)cc1 ZINC000053059189 562696189 /nfs/dbraw/zinc/69/61/89/562696189.db2.gz QITZXRIRYBIUIN-UHFFFAOYSA-N 0 1 516.609 4.385 1 5 KIBFMN Cc1cccc(-n2c3nc4ccccc4n3c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3c2=O)c1 ZINC000053214588 562696497 /nfs/dbraw/zinc/69/64/97/562696497.db2.gz DYBNDDUPOMALHR-UHFFFAOYSA-N 0 1 516.609 4.385 1 5 KIBFMN Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc([N+](=O)[O-])cc3)C(C)C)cc2)cc1 ZINC000066157619 562713983 /nfs/dbraw/zinc/71/39/83/562713983.db2.gz OTYMYFUZQJTBTD-UHFFFAOYSA-N 0 1 524.643 4.022 1 5 KIBFMN COc1cc(N2CCN(C)CC2)c2cc1[nH]c1ncc(Cl)c(n1)[nH]c1cc(ccc1N(C)S(C)(=O)=O)cc2 ZINC000073198874 562735902 /nfs/dbraw/zinc/73/59/02/562735902.db2.gz YUQYFLQGUXUMBN-UHFFFAOYSA-N 0 1 556.092 4.089 1 5 KIBFMN O=C(NC1CC[NH+](C2CCC3(CC2)OCCO3)CC1)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940116 562804854 /nfs/dbraw/zinc/80/48/54/562804854.db2.gz PCWXXWYRNJIHHJ-UHFFFAOYSA-N 0 1 580.594 4.333 1 5 KIBFMN Nc1cc2cccc3c2c(c1)C(=O)N(CCCN1CCN(CCCNc2ccc4ncn5c4c2c(=O)c2cc(F)ccc25)CC1)C3=O ZINC000102080992 562812667 /nfs/dbraw/zinc/81/26/67/562812667.db2.gz SLTLBHMZNVBYDC-UHFFFAOYSA-N 0 1 631.712 4.419 1 5 KIBFMN Nc1cc2cccc3c2c(c1)C(=O)N(CCCN1CCN(CCCNc2ccc4ncn5c4c2c(=O)c2ccccc25)CC1)C3=O ZINC000102223695 562812959 /nfs/dbraw/zinc/81/29/59/562812959.db2.gz KVIKWNHVXMHHHO-UHFFFAOYSA-N 0 1 613.722 4.280 1 5 KIBFMN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](CNc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2 ZINC000103232130 562818312 /nfs/dbraw/zinc/81/83/12/562818312.db2.gz NSVMLZOLRAILQD-MUJYYYPQSA-N 0 1 550.613 4.261 1 5 KIBFMN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2 ZINC000103232136 562818345 /nfs/dbraw/zinc/81/83/45/562818345.db2.gz AJTCMLMKPYAVBB-QKDCVEJESA-N 0 1 536.586 4.013 1 5 KIBFMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1 ZINC000103253396 562820531 /nfs/dbraw/zinc/82/05/31/562820531.db2.gz RCLLBELMAPEMKU-UHFFFAOYSA-N 0 1 529.582 4.390 1 5 KIBFMN COc1ccc(CS(=O)(=O)c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CCCC3)c2=O)cc1[N+](=O)[O-] ZINC000103269238 562822759 /nfs/dbraw/zinc/82/27/59/562822759.db2.gz HXFPKIMPKXKYNA-UHFFFAOYSA-N 0 1 633.731 4.293 1 5 KIBFMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c4cccnc4c(Cl)cc3c2=O)cc1 ZINC000103288400 562823968 /nfs/dbraw/zinc/82/39/68/562823968.db2.gz OIYTXRXUNPNSQM-UHFFFAOYSA-N 0 1 579.034 4.257 1 5 KIBFMN COc1cccc2c(=O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCN(C)C)c3[nH]c12 ZINC000299869402 562895296 /nfs/dbraw/zinc/89/52/96/562895296.db2.gz UQTXHBZYCHGAFT-UHFFFAOYSA-N 0 1 536.636 4.390 1 5 KIBFMN COCCN(CC1CC[NH+](Cc2nc3ccccc3s2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000473097883 562897933 /nfs/dbraw/zinc/89/79/33/562897933.db2.gz DEMUYLZJYKLKKF-UHFFFAOYSA-N 0 1 535.626 4.459 1 5 KIBFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCC[N+]2(C)CCOCC2)c2ccccc12 ZINC000653719478 562908679 /nfs/dbraw/zinc/90/86/79/562908679.db2.gz AHMKNMJCLZVSKS-UHFFFAOYSA-O 0 1 598.742 4.194 1 5 KIBFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCC[N+](C)(C)C)c2ccccc12 ZINC000653719558 562908676 /nfs/dbraw/zinc/90/86/76/562908676.db2.gz NIACFYGCBYZJHU-UHFFFAOYSA-O 0 1 556.705 4.424 1 5 KIBFMN O=[N+]([O-])c1ccc(-c2cn([C@H](CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653888081 562917129 /nfs/dbraw/zinc/91/71/29/562917129.db2.gz WUYDIMMSVZTOKL-AREMUKBSSA-N 0 1 528.638 4.421 1 5 KIBFMN O=[N+]([O-])c1ccc(-c2cn([C@@H](CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653888082 562917098 /nfs/dbraw/zinc/91/70/98/562917098.db2.gz WUYDIMMSVZTOKL-SANMLTNESA-N 0 1 528.638 4.421 1 5 KIBFMN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000017307113 561754719 /nfs/dbraw/zinc/75/47/19/561754719.db2.gz WGCQDMHAOQGVQC-BVAGGSTKSA-N 0 1 540.498 4.415 3 5 KIBFMN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785716 562702264 /nfs/dbraw/zinc/70/22/64/562702264.db2.gz WGCQDMHAOQGVQC-ZEQKJWHPSA-N 0 1 540.498 4.415 3 5 KIBFMN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785721 562702260 /nfs/dbraw/zinc/70/22/60/562702260.db2.gz WGCQDMHAOQGVQC-JYFHCDHNSA-N 0 1 540.498 4.415 3 5 KIBFMN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765465 562825067 /nfs/dbraw/zinc/82/50/67/562825067.db2.gz WGCQDMHAOQGVQC-OZXSUGGESA-N 0 1 540.498 4.415 3 5 KIBFMN