smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)cc2)cc1 ZINC000247653964 572243126 /nfs/dbraw/zinc/24/31/26/572243126.db2.gz OIYMOZFHZYEACX-PLFMKSMDSA-N 2 0 710.956 7.792 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@]21C ZINC000253588057 572300540 /nfs/dbraw/zinc/30/05/40/572300540.db2.gz GVEAYVLWDAFXET-DDGLBNJFSA-N 2 0 572.875 6.111 50 5 KKBARP COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nnc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000575322880 1071136254 /nfs/dbraw/zinc/13/62/54/1071136254.db2.gz POOAIYWLSWCRJP-UHFFFAOYSA-N 2 0 746.744 6.236 50 5 KKBARP COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)cc2)cc1 ZINC000247653973 572243162 /nfs/dbraw/zinc/24/31/62/572243162.db2.gz OIYMOZFHZYEACX-YCBGFMSNSA-N 2 0 710.956 7.792 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253531139 572298607 /nfs/dbraw/zinc/29/86/07/572298607.db2.gz GVEAYVLWDAFXET-OUHIFPMCSA-N 2 0 572.875 6.111 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253531136 572298611 /nfs/dbraw/zinc/29/86/11/572298611.db2.gz GVEAYVLWDAFXET-HFNWIHFSSA-N 2 0 572.875 6.111 50 5 KKBARP CCOc1ccc(C(=O)[C@@H](CC[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccc(OCC)cc2)C[N+]2(C)CCCCCC2)cc1 ZINC000006600745 552602683 /nfs/dbraw/zinc/60/26/83/552602683.db2.gz RJRNNBYCWWOHJK-HEVIKAOCSA-N 2 0 606.892 7.603 50 5 KKBARP CCOc1ccc(C(=O)[C@H](CC[C@H](C[N+]2(C)CCCCCC2)C(=O)c2ccc(OCC)cc2)C[N+]2(C)CCCCCC2)cc1 ZINC000006600758 552602949 /nfs/dbraw/zinc/60/29/49/552602949.db2.gz RJRNNBYCWWOHJK-KKLWWLSJSA-N 2 0 606.892 7.603 50 5 KKBARP COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1 ZINC000008214433 552984349 /nfs/dbraw/zinc/98/43/49/552984349.db2.gz JPXMTWWFLBLUCD-UHFFFAOYSA-N 2 0 746.744 6.236 50 5 in-man KKBARP COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)n3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000095736262 553711286 /nfs/dbraw/zinc/71/12/86/553711286.db2.gz RGRTXMGZYFWCQD-UHFFFAOYSA-N 2 0 746.744 6.236 50 5 KKBARP COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)cc2)cc1 ZINC000247653968 572243163 /nfs/dbraw/zinc/24/31/63/572243163.db2.gz OIYMOZFHZYEACX-XHZCBROPSA-N 2 0 710.956 7.792 50 5 KKBARP CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC ZINC000003830882 552419161 /nfs/dbraw/zinc/41/91/61/552419161.db2.gz OZLPUNFFCJDMJD-UHFFFAOYSA-N 3 0 510.828 5.453 50 5 aggregator,world KKBARP CCC[N+](CC)(CC)CCOc1cc2c(cc1Cl)-c1cc(Cl)c(OCC[N+](CC)(CC)CCC)cc1C2=O ZINC000102872254 555103016 /nfs/dbraw/zinc/10/30/16/555103016.db2.gz YWZGGGSOVDIULP-UHFFFAOYSA-N 2 0 565.626 7.496 50 5 KKBARP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]12C ZINC000252438201 572260808 /nfs/dbraw/zinc/26/08/08/572260808.db2.gz BGSZAXLLHYERSY-AKDQOQCESA-N 2 0 557.840 5.966 50 5 KKBARP CC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H]1CC[C@@](C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)[N@+]4(C)CC)(c3ccccc3)c3ccccc31)C2 ZINC000253531157 572298676 /nfs/dbraw/zinc/29/86/76/572298676.db2.gz LIIILPIXOYWUHW-QGTKYZJLSA-N 2 0 600.844 6.256 50 5 KKBARP CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 ZINC000003875376 552421743 /nfs/dbraw/zinc/42/17/43/552421743.db2.gz RWZVPVOZTJJMNU-UHFFFAOYSA-N 2 0 556.792 6.762 50 5 world KKBARP COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)cc2)cc1 ZINC000247653959 572243134 /nfs/dbraw/zinc/24/31/34/572243134.db2.gz OIYMOZFHZYEACX-MYAGFLQMSA-N 2 0 710.956 7.792 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]21C ZINC000253497436 572292127 /nfs/dbraw/zinc/29/21/27/572292127.db2.gz GVEAYVLWDAFXET-XYKVCOKDSA-N 2 0 572.875 6.111 50 5 investigational KKBARP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@H]3[N+](C)(C)CC2 ZINC000003978083 552424508 /nfs/dbraw/zinc/42/45/08/552424508.db2.gz JFJZZMVDLULRGK-URLMMPGGSA-O 2 0 609.743 6.701 50 5 biogenic,world KKBARP CCCCC[N+](CC)(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[N+](CC)(CC)CCCCC)ccc1-2 ZINC000009359526 553247913 /nfs/dbraw/zinc/24/79/13/553247913.db2.gz VXWZYFAYPUDWIK-UHFFFAOYSA-N 2 0 552.844 7.749 50 5 KKBARP C[n+]1ccccc1-c1c2ccc(n2)c(-c2cccc[n+]2C)c2ccc([nH]2)c(-c2cccc[n+]2C)c2ccc([nH]2)c(-c2cccc[n+]2C)c2ccc1n2 ZINC000027519009 553826749 /nfs/dbraw/zinc/82/67/49/553826749.db2.gz QCZAJOVYBIIPDI-UHFFFAOYSA-O 4 0 678.844 6.836 50 5 KKBARP CC(=O)O[C@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253529494 572297941 /nfs/dbraw/zinc/29/79/41/572297941.db2.gz BGSZAXLLHYERSY-PMQHGBGJSA-N 2 0 557.840 5.966 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253529493 572297944 /nfs/dbraw/zinc/29/79/44/572297944.db2.gz BGSZAXLLHYERSY-LZKZHDNRSA-N 2 0 557.840 5.966 50 5 KKBARP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253529492 572297958 /nfs/dbraw/zinc/29/79/58/572297958.db2.gz BGSZAXLLHYERSY-AVGHVBQDSA-N 2 0 557.840 5.966 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253531137 572298612 /nfs/dbraw/zinc/29/86/12/572298612.db2.gz GVEAYVLWDAFXET-HQEJJJJYSA-N 2 0 572.875 6.111 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253531138 519081350 /nfs/dbraw/zinc/08/13/50/519081350.db2.gz GVEAYVLWDAFXET-LYCUFJKUSA-N 2 0 572.875 6.111 50 5 KKBARP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000004097383 552436191 /nfs/dbraw/zinc/43/61/91/552436191.db2.gz GVEAYVLWDAFXET-XGHATYIMSA-N 2 0 572.875 6.111 50 5 fda KKBARP CC[N+](CC)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](CC)(CC)CC)ccc1-2 ZINC000009159331 553215283 /nfs/dbraw/zinc/21/52/83/553215283.db2.gz YYEOVJWXCGGIKW-UHFFFAOYSA-N 2 0 524.790 6.969 50 5 KKBARP CC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@]1(c3ccccc3)CC[C@@H](C(=O)O[C@@H]3C[C@H]4CC[C@@H](C3)[N@@+]4(C)CC)c3ccccc31)C2 ZINC000253531154 572298786 /nfs/dbraw/zinc/29/87/86/572298786.db2.gz LIIILPIXOYWUHW-BRHXNITFSA-N 2 0 600.844 6.256 50 5 KKBARP CCOc1ccc(C(=O)[C@H](CC[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccc(OCC)cc2)C[N+]2(C)CCCCCC2)cc1 ZINC000006600747 552602652 /nfs/dbraw/zinc/60/26/52/552602652.db2.gz RJRNNBYCWWOHJK-AQOUDTPCSA-N 2 0 606.892 7.603 50 5 KKBARP Nc1ccc2c3ccc(N)cc3[n+](CCCNCC[NH2+]CCC[n+]3c4cc(N)ccc4c4ccc(N)cc4c3-c3ccccc3)c(-c3ccccc3)c2c1 ZINC000095566015 553704666 /nfs/dbraw/zinc/70/46/66/553704666.db2.gz CTTVIEYMZPRCCH-UHFFFAOYSA-P 3 0 712.946 7.197 50 5 KKBARP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N+]1(C)C)Oc1cc(ccc1O)C[C@H]3[N+](C)(C)CC2 ZINC000004782899 552481586 /nfs/dbraw/zinc/48/15/86/552481586.db2.gz PXXYOLIWFSWZNP-XZWHSSHBSA-P 2 0 624.778 6.846 50 5 in-vitro KKBARP O=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C2=[NH+]CCc3ccccc32)c1 ZINC000008857482 553167970 /nfs/dbraw/zinc/16/79/70/553167970.db2.gz YNAZVDUACMURGH-UHFFFAOYSA-N 2 0 502.618 5.900 50 5 KKBARP Brc1ccc(C[N+]2(CC[N+]3(Cc4ccc(Br)cc4)CCCCC3)CCCCC2)cc1 ZINC000101075144 554576998 /nfs/dbraw/zinc/57/69/98/554576998.db2.gz DLZYVMQOOBXJCJ-UHFFFAOYSA-N 2 0 536.396 6.913 50 5 KKBARP C[N+]1(C[C@H](C[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccccc2)C(=O)c2ccccc2)CCCCCC1 ZINC000009235267 553225181 /nfs/dbraw/zinc/22/51/81/553225181.db2.gz JPLCTHCQAFDEAO-CONSDPRKSA-N 2 0 504.759 6.416 50 5 KKBARP [NH3+]CCCOc1ccc2c(c1)c(=O)c1cccc3c4c5ccc(OCCC[NH3+])cc5c(=O)c5cccc(c2c13)c54 ZINC000101084121 554580247 /nfs/dbraw/zinc/58/02/47/554580247.db2.gz GLYICBWZRQDSNT-UHFFFAOYSA-N 2 0 528.608 5.657 50 5 KKBARP Nc1ccc2c3ccc(=[NH2+])cc-3n(CCCNCC[NH2+]CCCn3c4cc(=[NH2+])ccc-4c4ccc(N)cc4c3-c3ccccc3)c(-c3ccccc3)c2c1 ZINC000377845189 562896345 /nfs/dbraw/zinc/89/63/45/562896345.db2.gz CTTVIEYMZPRCCH-UHFFFAOYSA-N 3 0 710.930 7.923 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@]4(C)[C@H]3CC[C@]21C ZINC000253497434 572292117 /nfs/dbraw/zinc/29/21/17/572292117.db2.gz GVEAYVLWDAFXET-DGPXBNBCSA-N 2 0 572.875 6.111 50 5 investigational KKBARP CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253529495 572297932 /nfs/dbraw/zinc/29/79/32/572297932.db2.gz BGSZAXLLHYERSY-XEETVXPBSA-N 2 0 557.840 5.966 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]21C ZINC000253588061 572300579 /nfs/dbraw/zinc/30/05/79/572300579.db2.gz GVEAYVLWDAFXET-NLBAUCJYSA-N 2 0 572.875 6.111 50 5 KKBARP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@H]3[N+](C)(C)CC2 ZINC000004198852 552448427 /nfs/dbraw/zinc/44/84/27/552448427.db2.gz JFJZZMVDLULRGK-FQLXRVMXSA-O 2 0 609.743 6.701 50 5 biogenic,in-vitro KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000095681438 553707468 /nfs/dbraw/zinc/70/74/68/553707468.db2.gz GVEAYVLWDAFXET-SIZXZEPYSA-N 2 0 572.875 6.111 50 5 investigational KKBARP CC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H]1CC[C@@](C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)[N@+]4(C)CC)(c3ccccc3)c3ccccc31)C2 ZINC000253531155 572298770 /nfs/dbraw/zinc/29/87/70/572298770.db2.gz LIIILPIXOYWUHW-BWCHDNPWSA-N 2 0 600.844 6.256 50 5 KKBARP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000004097404 552436249 /nfs/dbraw/zinc/43/62/49/552436249.db2.gz BGSZAXLLHYERSY-XQIGCQGXSA-N 2 0 557.840 5.966 50 5 fda KKBARP C[N+]1(C[C@@H](C[C@H](C[N+]2(C)CCCCCC2)C(=O)c2ccccc2)C(=O)c2ccccc2)CCCCCC1 ZINC000008925981 553191070 /nfs/dbraw/zinc/19/10/70/553191070.db2.gz JPLCTHCQAFDEAO-FIRIVFDPSA-N 2 0 504.759 6.416 50 5 KKBARP C[N+](C)(CCCNC(=O)c1ccc(C(=O)NCCC[N+](C)(C)Cc2ccccc2Cl)cc1)Cc1ccccc1Cl ZINC000097965948 553906510 /nfs/dbraw/zinc/90/65/10/553906510.db2.gz MZPUAPRMAVFWNP-UHFFFAOYSA-P 2 0 585.620 5.786 50 5 KKBARP CC[N+]1(c2ccc(-n3c(=O)c4ccc5c(=O)n(-c6ccc([N+]7(CC)CCCCC7)cc6)c(=O)c6ccc(c3=O)c4c56)cc2)CCCCC1 ZINC000150656912 571527038 /nfs/dbraw/zinc/52/70/38/571527038.db2.gz IZNKAARAKCURSY-UHFFFAOYSA-N 2 0 642.800 6.066 50 5 KKBARP CC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H]1CC[C@@](C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)[N@@+]4(C)CC)(c3ccccc3)c3ccccc31)C2 ZINC000253531156 572298675 /nfs/dbraw/zinc/29/86/75/572298675.db2.gz LIIILPIXOYWUHW-GEFYKKENSA-N 2 0 600.844 6.256 50 5 KKBARP C[N+]1(C[C@@H](C[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccccc2)C(=O)c2ccccc2)CCCCCC1 ZINC000013509646 553467114 /nfs/dbraw/zinc/46/71/14/553467114.db2.gz JPLCTHCQAFDEAO-QRRGNZNSSA-N 2 0 504.759 6.416 50 5 KKBARP c1ccc2c(c1)cc1c(c2-c2ccc(-c3c4c(cc5ccccc53)C[N+]3(C4)CCCCC3)cc2)C[N+]2(C1)CCCCC2 ZINC000101178774 554665442 /nfs/dbraw/zinc/66/54/42/554665442.db2.gz JKFKIIBCDWEHJM-UHFFFAOYSA-N 2 0 550.790 9.356 50 5 KKBARP CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@]4(C)[C@H]3CC[C@@]21C ZINC000253497435 572292142 /nfs/dbraw/zinc/29/21/42/572292142.db2.gz GVEAYVLWDAFXET-QULWDVJNSA-N 2 0 572.875 6.111 50 5 investigational KKBARP C[n+]1cccc(-c2c3ccc(n3)c(-c3ccc[n+](C)c3)c3ccc([nH]3)c(-c3ccc[n+](C)c3)c3ccc([nH]3)c(-c3ccc[n+](C)c3)c3ccc2n3)c1 ZINC000150339051 1071326224 /nfs/dbraw/zinc/32/62/24/1071326224.db2.gz JPPCDPGSXNYZST-UHFFFAOYSA-N 4 0 678.844 6.836 50 5 KKBARP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(O)c(c3CC[N+]1(C)C)Oc1cc3c(cc1OC)CC[N+](C)(C)[C@@H]3C2 ZINC000070665687 553596959 /nfs/dbraw/zinc/59/69/59/553596959.db2.gz AREGKUNAFUCJDG-ZWXJPIIXSA-O 2 0 638.805 7.149 50 5 biogenic KKBARP