smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccccc2n2cnc3ccc(NCCC[NH+]4CCN(CCCN5C(=O)c6cccc7cc([N+](=O)[O-])cc(c76)C5=O)CC4)c1c32 ZINC000003955043 561690801 /nfs/dbraw/zinc/69/08/01/561690801.db2.gz QWYVHPGUXNHJPF-UHFFFAOYSA-N 1 2 643.704 4.606 1 5 KJBFLO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+]1CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000003986657 561692915 /nfs/dbraw/zinc/69/29/15/561692915.db2.gz IXIJJXHJTWXTOC-UHFFFAOYSA-N 1 2 673.730 4.615 1 5 KJBFLO O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]c[nH+]3)[C@H](CCc3ccccc3)C2)c1 ZINC000025982742 561763924 /nfs/dbraw/zinc/76/39/24/561763924.db2.gz DGSSBEGOQKDOPI-RUZDIDTESA-N 1 2 517.611 4.530 1 5 KJBFLO O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH+]c[nH]3)[C@H](CCc3ccccc3)C2)c1 ZINC000025982742 561763923 /nfs/dbraw/zinc/76/39/23/561763923.db2.gz DGSSBEGOQKDOPI-RUZDIDTESA-N 1 2 517.611 4.530 1 5 KJBFLO O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]c[nH+]3)[C@@H](CCc3ccccc3)C2)c1 ZINC000025982750 561763999 /nfs/dbraw/zinc/76/39/99/561763999.db2.gz DGSSBEGOQKDOPI-VWLOTQADSA-N 1 2 517.611 4.530 1 5 KJBFLO O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH+]c[nH]3)[C@@H](CCc3ccccc3)C2)c1 ZINC000025982750 561763998 /nfs/dbraw/zinc/76/39/98/561763998.db2.gz DGSSBEGOQKDOPI-VWLOTQADSA-N 1 2 517.611 4.530 1 5 KJBFLO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c[nH+]1 ZINC000027075241 561834082 /nfs/dbraw/zinc/83/40/82/561834082.db2.gz SPULWNYHMWGKTL-CBHGIOBQSA-N 1 2 688.851 4.891 1 5 KJBFLO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c[nH+]1 ZINC000027075241 561834080 /nfs/dbraw/zinc/83/40/80/561834080.db2.gz SPULWNYHMWGKTL-CBHGIOBQSA-N 1 2 688.851 4.891 1 5 KJBFLO CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c[nH+]1 ZINC000027075248 561834141 /nfs/dbraw/zinc/83/41/41/561834141.db2.gz SPULWNYHMWGKTL-DZMJNENTSA-N 1 2 688.851 4.891 1 5 KJBFLO CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c[nH+]1 ZINC000027075248 561834139 /nfs/dbraw/zinc/83/41/39/561834139.db2.gz SPULWNYHMWGKTL-DZMJNENTSA-N 1 2 688.851 4.891 1 5 KJBFLO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000027080693 561834961 /nfs/dbraw/zinc/83/49/61/561834961.db2.gz WWGONUOHFVVGEW-CBHGIOBQSA-N 1 2 688.851 4.891 1 5 KJBFLO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000027080693 561834959 /nfs/dbraw/zinc/83/49/59/561834959.db2.gz WWGONUOHFVVGEW-CBHGIOBQSA-N 1 2 688.851 4.891 1 5 KJBFLO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCC[NH+]1CCOCC1 ZINC000029135834 562004525 /nfs/dbraw/zinc/00/45/25/562004525.db2.gz NBCNLDUNNGODFI-UHFFFAOYSA-N 1 2 621.698 4.670 1 5 KJBFLO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCC[NH+]1CCN(C)CC1 ZINC000029135950 562004669 /nfs/dbraw/zinc/00/46/69/562004669.db2.gz UOOYLPNPSPMGPL-UHFFFAOYSA-N 1 2 604.715 4.577 1 5 KJBFLO COc1ccc([N+](=O)[O-])cc1N1CC[NH+](CCN2C(=O)c3cc(I)ccc3[C@@H]2c2ccccc2)CC1 ZINC000029396602 562018722 /nfs/dbraw/zinc/01/87/22/562018722.db2.gz AJADRZYCQRMFGP-SANMLTNESA-N 1 2 598.441 4.575 1 5 KJBFLO COc1ccc([N+](=O)[O-])cc1N1CC[NH+](CCN2C(=O)c3cc(I)ccc3[C@H]2c2ccccc2)CC1 ZINC000029396605 562018749 /nfs/dbraw/zinc/01/87/49/562018749.db2.gz AJADRZYCQRMFGP-AREMUKBSSA-N 1 2 598.441 4.575 1 5 KJBFLO COc1cc(OC)c2c(c1)n(CCC(C)C)c1cc(N3CCN(c4cccc[nH+]4)CC3)c(N)cc1c2=O ZINC000040950174 562085928 /nfs/dbraw/zinc/08/59/28/562085928.db2.gz UBMYCVMVUIJRQD-UHFFFAOYSA-N 1 2 501.631 4.522 1 5 KJBFLO O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000049722594 562672221 /nfs/dbraw/zinc/67/22/21/562672221.db2.gz VXOPIGNHBPDYNO-IRPSRAIASA-N 1 2 611.655 4.922 1 5 KJBFLO O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000049722594 562672220 /nfs/dbraw/zinc/67/22/20/562672220.db2.gz VXOPIGNHBPDYNO-IRPSRAIASA-N 1 2 611.655 4.922 1 5 KJBFLO O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000049722595 562672238 /nfs/dbraw/zinc/67/22/38/562672238.db2.gz VXOPIGNHBPDYNO-SVEHJYQDSA-N 1 2 611.655 4.922 1 5 KJBFLO O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CC[N@H+](Cc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000049722595 562672237 /nfs/dbraw/zinc/67/22/37/562672237.db2.gz VXOPIGNHBPDYNO-SVEHJYQDSA-N 1 2 611.655 4.922 1 5 KJBFLO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000049808649 562686703 /nfs/dbraw/zinc/68/67/03/562686703.db2.gz BVJGLTBEYDJFOS-KPKJPENVSA-N 1 2 541.652 4.871 1 5 KJBFLO CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000058602054 562700851 /nfs/dbraw/zinc/70/08/51/562700851.db2.gz WWGONUOHFVVGEW-DZMJNENTSA-N 1 2 688.851 4.891 1 5 KJBFLO CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000058602054 562700850 /nfs/dbraw/zinc/70/08/50/562700850.db2.gz WWGONUOHFVVGEW-DZMJNENTSA-N 1 2 688.851 4.891 1 5 KJBFLO Clc1cc(OCC[NH+]2CCOCC2)ccc1Nc1nc2c(-c3nc[nH]n3)cccc2c2cnccc21 ZINC000073160850 562734094 /nfs/dbraw/zinc/73/40/94/562734094.db2.gz SHYCQJRIHDQKDV-UHFFFAOYSA-N 1 2 501.978 4.676 1 5 KJBFLO Clc1cc(OCC[NH+]2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc21 ZINC000073160850 562734093 /nfs/dbraw/zinc/73/40/93/562734093.db2.gz SHYCQJRIHDQKDV-UHFFFAOYSA-N 1 2 501.978 4.676 1 5 KJBFLO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000073243011 562737000 /nfs/dbraw/zinc/73/70/00/562737000.db2.gz WBKIEXXYWOAONG-LZWSPWQCSA-N 1 2 507.537 4.837 1 5 KJBFLO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000095585259 562773559 /nfs/dbraw/zinc/77/35/59/562773559.db2.gz OCWWVMAUIWNARR-UHFFFAOYSA-N 1 2 560.695 4.541 1 5 KJBFLO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccccc2OCc2ccccc2[N+](=O)[O-])CC1 ZINC000095585884 562773752 /nfs/dbraw/zinc/77/37/52/562773752.db2.gz OQNSHWIIPROCAB-UHFFFAOYSA-N 1 2 560.695 4.541 1 5 KJBFLO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCCCCCS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000095615278 562787206 /nfs/dbraw/zinc/78/72/06/562787206.db2.gz CSHWCGNIXJHXMY-YLJLSDLWSA-N 1 2 779.957 4.646 1 5 KJBFLO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+]1CCN(CCCN4C(=O)c5cccc6cccc(c65)C4=O)CC1)ncn32 ZINC000102080323 562812713 /nfs/dbraw/zinc/81/27/13/562812713.db2.gz KWBFNSBERAXIOJ-UHFFFAOYSA-N 1 2 628.733 4.706 1 5 KJBFLO O=c1c2ccccc2n2cnc3ccc(NCCC[NH+]4CCN(CCCN5C(=O)c6cccc7cccc(c76)C5=O)CC4)c1c32 ZINC000102083458 562812660 /nfs/dbraw/zinc/81/26/60/562812660.db2.gz XWPOCQSMONKXME-UHFFFAOYSA-N 1 2 598.707 4.698 1 5 KJBFLO Cc1ccc2[nH+]c3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]4ON3[C@H](C(N)=O)c3ccccc3)c2c1 ZINC000102946370 562813659 /nfs/dbraw/zinc/81/36/59/562813659.db2.gz PYGQPAHLOLRICV-ZXYZSCNASA-N 1 2 560.585 4.909 1 5 KJBFLO COC(=O)[C@@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103202402 562816155 /nfs/dbraw/zinc/81/61/55/562816155.db2.gz FPIGYYFAUCYJGU-IBGZPJMESA-N 1 2 518.404 4.927 1 5 KJBFLO COC(=O)[C@@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103202402 562816154 /nfs/dbraw/zinc/81/61/54/562816154.db2.gz FPIGYYFAUCYJGU-IBGZPJMESA-N 1 2 518.404 4.927 1 5 KJBFLO Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+]1CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000150537160 562843996 /nfs/dbraw/zinc/84/39/96/562843996.db2.gz UCFNMACFRQJOBR-UHFFFAOYSA-N 1 2 657.731 4.914 1 5 KJBFLO O=c1c2cc(F)ccc2n2cnc3ccc(NCCC[NH+]4CCN(CCCN5C(=O)c6cccc7cc([N+](=O)[O-])cc(c76)C5=O)CC4)c1c32 ZINC000150542838 562844264 /nfs/dbraw/zinc/84/42/64/562844264.db2.gz BMXQUTWVFTVEGS-UHFFFAOYSA-N 1 2 661.694 4.745 1 5 KJBFLO O=c1c2ccccc2n2cnc3ccc(NCCC[NH+]4CCN(CCCN5C(=O)c6cccc7c([N+](=O)[O-])ccc(c67)C5=O)CC4)c1c32 ZINC000150545066 562844380 /nfs/dbraw/zinc/84/43/80/562844380.db2.gz BEHKALZQLVCDBP-UHFFFAOYSA-N 1 2 643.704 4.606 1 5 KJBFLO Cc1cccc2c1c(=O)c1c3c(ccc1NCCC[NH+]1CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000150546998 562844472 /nfs/dbraw/zinc/84/44/72/562844472.db2.gz KUPZSKVRFKIVAK-UHFFFAOYSA-N 1 2 657.731 4.914 1 5 KJBFLO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+]1CCN(CCCN4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)CC1)ncn32 ZINC000150547017 562844482 /nfs/dbraw/zinc/84/44/82/562844482.db2.gz NYURWJREYHDCJX-UHFFFAOYSA-N 1 2 673.730 4.615 1 5 KJBFLO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1 ZINC000299839805 562888318 /nfs/dbraw/zinc/88/83/18/562888318.db2.gz ZINPZOSVMGDDTG-UHFFFAOYSA-N 1 2 633.540 4.891 1 5 KJBFLO CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000653762820 562911519 /nfs/dbraw/zinc/91/15/19/562911519.db2.gz OSVBELMFUQAILF-RUZDIDTESA-N 1 2 598.421 4.777 1 5 KJBFLO CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000653762825 562911501 /nfs/dbraw/zinc/91/15/01/562911501.db2.gz OSVBELMFUQAILF-VWLOTQADSA-N 1 2 598.421 4.777 1 5 KJBFLO Cc1ccc(NC(=O)C2=C(C(C)C)[NH+]=C3N=CNN3[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000653764439 562911543 /nfs/dbraw/zinc/91/15/43/562911543.db2.gz HGSIATNFJSRSHD-MUUNZHRXSA-N 1 2 561.606 4.959 1 5 KJBFLO Cc1ccc(NC(=O)C2=C(C(C)C)[NH+]=C3N=CNN3[C@H]2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000653764440 562911528 /nfs/dbraw/zinc/91/15/28/562911528.db2.gz HGSIATNFJSRSHD-NDEPHWFRSA-N 1 2 561.606 4.959 1 5 KJBFLO CC(C)C1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000653764457 562911523 /nfs/dbraw/zinc/91/15/23/562911523.db2.gz OBLOAQCZGUQDPI-HHHXNRCGSA-N 1 2 547.579 4.651 1 5 KJBFLO CC(C)C1=C(C(=O)Nc2ccccn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000653764458 562911534 /nfs/dbraw/zinc/91/15/34/562911534.db2.gz OBLOAQCZGUQDPI-MHZLTWQESA-N 1 2 547.579 4.651 1 5 KJBFLO