smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000013493036 561716515 /nfs/dbraw/zinc/71/65/15/561716515.db2.gz PWTJPGJJVDQPIK-CTZUUEIXSA-N 2 1 512.654 3.882 1 30 KHEFMP C=CCNc1nc(N2CCC([NH2+]C[C@@H](c3ccccc3)S(=O)(=O)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650734 561722949 /nfs/dbraw/zinc/72/29/49/561722949.db2.gz ZSNJOKMQGJLQOC-VWLOTQADSA-N 2 1 533.702 3.841 1 30 KHEFMP C=CCNc1nc(N2CCC([NH2+]C[C@H](c3ccccc3)S(=O)(=O)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650735 561722988 /nfs/dbraw/zinc/72/29/88/561722988.db2.gz ZSNJOKMQGJLQOC-RUZDIDTESA-N 2 1 533.702 3.841 1 30 KHEFMP C[NH+](C)CCCNC(=[NH2+])c1ccc(-c2ccc(-c3nc4ccc(C(=[NH2+])NCCC[NH+](C)C)cc4[nH]3)o2)cc1 ZINC000026165661 561769185 /nfs/dbraw/zinc/76/91/85/561769185.db2.gz YWIIYARXKNEYNQ-UHFFFAOYSA-N 4 1 514.678 3.804 1 30 KHEFMP C=CCNc1nc(NC[C@H](O)CN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000026499147 561795069 /nfs/dbraw/zinc/79/50/69/561795069.db2.gz CMORLUQTVRPOCX-MHZLTWQESA-N 2 1 568.770 3.825 1 30 KHEFMP C=CCNc1nc(NC[C@@H](O)CN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000026499150 561795057 /nfs/dbraw/zinc/79/50/57/561795057.db2.gz CMORLUQTVRPOCX-HHHXNRCGSA-N 2 1 568.770 3.825 1 30 KHEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@@H]3c4ccccc4CS(=O)(=O)c4ccccc43)CC2)n1 ZINC000026500725 561795336 /nfs/dbraw/zinc/79/53/36/561795336.db2.gz WADQIAPDEGLTSG-RUZDIDTESA-N 2 1 545.713 3.745 1 30 KHEFMP C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CS(=O)(=O)c4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000026500725 561795334 /nfs/dbraw/zinc/79/53/34/561795334.db2.gz WADQIAPDEGLTSG-RUZDIDTESA-N 2 1 545.713 3.745 1 30 KHEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@H]3c4ccccc4CS(=O)(=O)c4ccccc43)CC2)n1 ZINC000026500728 561795369 /nfs/dbraw/zinc/79/53/69/561795369.db2.gz WADQIAPDEGLTSG-VWLOTQADSA-N 2 1 545.713 3.745 1 30 KHEFMP C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4CS(=O)(=O)c4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000026500728 561795367 /nfs/dbraw/zinc/79/53/67/561795367.db2.gz WADQIAPDEGLTSG-VWLOTQADSA-N 2 1 545.713 3.745 1 30 KHEFMP CCC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(C(C)=NNC(N)=[NH2+])cc3)c(N)c2)c2cc(N)ccc21 ZINC000038174049 562070563 /nfs/dbraw/zinc/07/05/63/562070563.db2.gz YWPISAREQUHZKJ-UHFFFAOYSA-O 2 1 510.626 3.905 1 30 KHEFMP CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358618 562655364 /nfs/dbraw/zinc/65/53/64/562655364.db2.gz WMFYTCWETSTMNN-XZSXWPNRSA-N 2 1 570.823 3.990 1 30 KHEFMP CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358625 562655361 /nfs/dbraw/zinc/65/53/61/562655361.db2.gz WMFYTCWETSTMNN-ZOCWNIPISA-N 2 1 570.823 3.990 1 30 KHEFMP CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)OCC)C(=O)OCC ZINC000066123655 562712549 /nfs/dbraw/zinc/71/25/49/562712549.db2.gz BEIWHMOICMAHRI-ZRBLBEILSA-N 2 1 545.787 3.993 1 30 KHEFMP CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@H](CCC[C@H]([NH3+])C(=O)OCC)C(=O)OCC ZINC000066123656 562712571 /nfs/dbraw/zinc/71/25/71/562712571.db2.gz BEIWHMOICMAHRI-YTFSRNRJSA-N 2 1 545.787 3.993 1 30 KHEFMP CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)OCC)C(=O)OCC ZINC000066123658 562712536 /nfs/dbraw/zinc/71/25/36/562712536.db2.gz BEIWHMOICMAHRI-ZLNRFVROSA-N 2 1 545.787 3.993 1 30 KHEFMP CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@H](CCC[C@@H]([NH3+])C(=O)OCC)C(=O)OCC ZINC000066123660 562712568 /nfs/dbraw/zinc/71/25/68/562712568.db2.gz BEIWHMOICMAHRI-DNVJHFABSA-N 2 1 545.787 3.993 1 30 KHEFMP C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@@H]3C#CC[C@H]4C[C@](C)(CC5(CCCC5)[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@@H](CO)C3)CC[N@@H+]12 ZINC000085488002 565123910 /nfs/dbraw/zinc/12/39/10/565123910.db2.gz GVRCKMPUQRDGMC-CHYBAPFTSA-N 2 1 601.873 3.811 1 30 biogenic,in-vitro KHEFMP CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](O)CC[C@H]([NH2+]C[C@H](C)O)C1 ZINC000085631877 291809733 /nfs/dbraw/zinc/80/97/33/291809733.db2.gz DXJGRLCPOFZMIR-SBPVBAJLSA-N 2 1 661.864 3.853 1 30 biogenic,in-vitro KHEFMP Oc1ccc2c3c1OC1C(=NN=C4CCC5(O)C6Cc7ccc(O)c8c7C5(CC[N@@H+]6CC5CC5)C4O8)CCC4(O)C(C2)[NH+](CC2CC2)CCC314 ZINC000095548896 562759590 /nfs/dbraw/zinc/75/95/90/562759590.db2.gz GSYDZKZBXPTRGD-QWLHVPTFSA-N 2 1 678.830 3.723 1 30 KHEFMP [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]Cc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 ZINC000095564778 562764433 /nfs/dbraw/zinc/76/44/33/562764433.db2.gz QEKGTYIOZNCXSJ-UHFFFAOYSA-N 4 1 514.670 3.970 1 30 KHEFMP N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](CCC1CC[NH2+]CC1)C2 ZINC000096913659 562800346 /nfs/dbraw/zinc/80/03/46/562800346.db2.gz VNOCQKQONOKQOW-UHFFFAOYSA-N 2 1 612.605 3.948 1 30 KHEFMP N#Cc1c2c(sc1NC(=O)c1cc(OCCNC(N)=[NH2+])ccc1Cl)C[N@@H+](Cc1ccccc1)CC2 ZINC000103264026 562821889 /nfs/dbraw/zinc/82/18/89/562821889.db2.gz LDGUOKPEFISFSW-UHFFFAOYSA-N 2 1 509.035 3.946 1 30 KHEFMP N#Cc1c2c(sc1NC(=O)c1cc(OCCNC(N)=[NH2+])ccc1Cl)C[N@H+](Cc1ccccc1)CC2 ZINC000103264026 562821888 /nfs/dbraw/zinc/82/18/88/562821888.db2.gz LDGUOKPEFISFSW-UHFFFAOYSA-N 2 1 509.035 3.946 1 30 KHEFMP C=CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[NH+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[N@H+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169327189 562858036 /nfs/dbraw/zinc/85/80/36/562858036.db2.gz LKGSOELOIGOROV-XQKSVPLYSA-N 2 1 794.006 3.549 1 30 KHEFMP C=CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[NH+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[N@@H+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169327189 562858035 /nfs/dbraw/zinc/85/80/35/562858035.db2.gz LKGSOELOIGOROV-XQKSVPLYSA-N 2 1 794.006 3.549 1 30 KHEFMP C=CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[NH+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169327189 562858034 /nfs/dbraw/zinc/85/80/34/562858034.db2.gz LKGSOELOIGOROV-XQKSVPLYSA-N 2 1 794.006 3.549 1 30 KHEFMP Oc1ccc2c3c1O[C@H]1C(=N/N=C4\CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CC[N@H+]6CC5CC5)[C@H]4O8)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000299844171 562889170 /nfs/dbraw/zinc/88/91/70/562889170.db2.gz GSYDZKZBXPTRGD-GJPXJXLPSA-N 2 1 678.830 3.723 1 30 KHEFMP Oc1ccc2c3c1O[C@H]1C(=N/N=C4\CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CC[N@@H+]6CC5CC5)[C@H]4O8)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000299844171 562889169 /nfs/dbraw/zinc/88/91/69/562889169.db2.gz GSYDZKZBXPTRGD-GJPXJXLPSA-N 2 1 678.830 3.723 1 30 KHEFMP Oc1ccc2c3c1O[C@H]1C(=N/N=C4\CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CC[NH+]6CC5CC5)[C@H]4O8)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000299844171 562889168 /nfs/dbraw/zinc/88/91/68/562889168.db2.gz GSYDZKZBXPTRGD-GJPXJXLPSA-N 2 1 678.830 3.723 1 30 KHEFMP N#CNC(=NCCCCCCNC(=O)c1ccc([N+](=O)NC#N)cc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000377825239 562896176 /nfs/dbraw/zinc/89/61/76/562896176.db2.gz IFUVCGNIGIGGFW-UHFFFAOYSA-O 2 1 588.737 3.844 1 30 KHEFMP CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@@H+](C)C/C=C/C(C)=C/[C@@H]1CO ZINC000473145116 562901295 /nfs/dbraw/zinc/90/12/95/562901295.db2.gz KAJXXKMESXVRMQ-JGLHLYAESA-N 2 1 580.807 3.576 1 30 KHEFMP CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C[N@@H+](C)CC/C(C)=C/[C@@H]1CO ZINC000473145359 562901279 /nfs/dbraw/zinc/90/12/79/562901279.db2.gz QCOSFKMTYFHMTN-AIKIETNRSA-N 2 1 582.823 3.657 1 30 KHEFMP CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@@H+](C)CCC/C(C)=C/[C@@H]1CO ZINC000473145361 562901309 /nfs/dbraw/zinc/90/13/09/562901309.db2.gz QTTDBGOULHYLDX-HIQQEOCASA-N 2 1 582.823 3.800 1 30 KHEFMP