smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005441231 181243656 /nfs/dbraw/zinc/24/36/56/181243656.db2.gz DPJZYUYVRIVLJB-UHFFFAOYSA-N 0 3 315.460 5.224 1 0 DKAFHN COc1cc(/C=C/c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1 ZINC000005459997 181246149 /nfs/dbraw/zinc/24/61/49/181246149.db2.gz KCNQDEVRXLDSOE-AATRIKPKSA-N 0 3 322.404 5.058 1 0 DKAFHN c1ccc([C@@H]2CC(=NC3CCCCC3)Nc3ccccc3N2)cc1 ZINC000005582932 181260392 /nfs/dbraw/zinc/26/03/92/181260392.db2.gz CYCUYEZTPCESQC-FQEVSTJZSA-N 0 3 319.452 5.196 1 0 DKAFHN CN1[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1 ZINC000013671731 181875986 /nfs/dbraw/zinc/87/59/86/181875986.db2.gz BCHCCPODJPHTTL-IMWRMMLDSA-N 0 3 303.449 5.266 1 0 DKAFHN CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1 ZINC000013827381 560220693 /nfs/dbraw/zinc/22/06/93/560220693.db2.gz LOBKJLMNXXPMNQ-OPBVARBZSA-N 0 3 312.501 5.590 1 0 in-vitro DKAFHN CNCc1cc(F)ccc1Oc1ccc(-c2ccccc2)cc1 ZINC000040847458 183140978 /nfs/dbraw/zinc/14/09/78/183140978.db2.gz IPPWLIAXZPMPOE-UHFFFAOYSA-N 0 3 307.368 5.004 1 0 DKAFHN O=C1CC[C@@H](N(Cc2ccccc2)C2CCCC2)c2ccccc21 ZINC000040848008 183140610 /nfs/dbraw/zinc/14/06/10/183140610.db2.gz TUFXASCMUOAMBC-OAQYLSRUSA-N 0 3 319.448 5.149 1 0 DKAFHN O=C1CC[C@H](N(Cc2ccccc2)C2CCCC2)c2ccccc21 ZINC000040848009 183140674 /nfs/dbraw/zinc/14/06/74/183140674.db2.gz TUFXASCMUOAMBC-NRFANRHFSA-N 0 3 319.448 5.149 1 0 DKAFHN c1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1 ZINC000040848844 183141201 /nfs/dbraw/zinc/14/12/01/183141201.db2.gz JNKRNJIZLGLIJG-UHFFFAOYSA-N 0 3 324.449 5.075 1 0 in-vivo DKAFHN C[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C ZINC000040955987 183151468 /nfs/dbraw/zinc/15/14/68/183151468.db2.gz LLTVABOFFOVVKQ-LBPRGKRZSA-N 0 3 308.252 5.207 1 0 DKAFHN C[C@H](c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C ZINC000040955990 183151591 /nfs/dbraw/zinc/15/15/91/183151591.db2.gz LLTVABOFFOVVKQ-GFCCVEGCSA-N 0 3 308.252 5.207 1 0 DKAFHN CCCCCCSc1cc(C)c(C(=O)CCN(C)C)c(C)c1 ZINC000043121918 183338957 /nfs/dbraw/zinc/33/89/57/183338957.db2.gz MKBPSIGXBBYEBD-UHFFFAOYSA-N 0 3 321.530 5.110 1 0 DKAFHN CN1CCC[C@H]1c1ccc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000058480572 184119894 /nfs/dbraw/zinc/11/98/94/184119894.db2.gz WHZBQLWHOPDIPC-SIKLNZKXSA-N 0 3 323.480 5.759 1 0 DKAFHN CCCCCCNc1c2cc(OC)ccc2nc2c1CCCC2 ZINC000064540711 184299121 /nfs/dbraw/zinc/29/91/21/184299121.db2.gz FHJNAXWWTVBTEP-UHFFFAOYSA-N 0 3 312.457 5.114 1 0 in-vivo DKAFHN CC(C)C1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2 ZINC000066077964 184387686 /nfs/dbraw/zinc/38/76/86/184387686.db2.gz GMGKRVAYONOOPK-AAEUAGOBSA-N 0 3 312.844 5.103 1 0 DKAFHN CC(C)C1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2 ZINC000066077967 184387466 /nfs/dbraw/zinc/38/74/66/184387466.db2.gz GMGKRVAYONOOPK-DGCLKSJQSA-N 0 3 312.844 5.103 1 0 DKAFHN Nc1ncc(-c2ccc(Cl)cc2)n1C1CCCCCCC1 ZINC000066103479 184389467 /nfs/dbraw/zinc/38/94/67/184389467.db2.gz WWKULPIPMGAQFZ-UHFFFAOYSA-N 0 3 303.837 5.071 1 0 DKAFHN Nc1ncc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1 ZINC000066103523 184389738 /nfs/dbraw/zinc/38/97/38/184389738.db2.gz HSEJIVFRZAZKHO-UHFFFAOYSA-N 0 3 317.436 5.305 1 0 DKAFHN CCCCCCn1c(N)ncc1-c1ccc(-c2ccccc2)cc1 ZINC000066113373 184390443 /nfs/dbraw/zinc/39/04/43/184390443.db2.gz VYHDEWFTHFXCON-UHFFFAOYSA-N 0 3 319.452 5.380 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(Cl)cc2)n1 ZINC000072102295 191037101 /nfs/dbraw/zinc/03/71/01/191037101.db2.gz LOJMUTSAGSEHIX-ZDUSSCGKSA-N 0 3 306.837 5.053 1 0 DKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc3ccccc3c2)n1 ZINC000072103269 191037043 /nfs/dbraw/zinc/03/70/43/191037043.db2.gz GNULGUBGWWQRMO-MRXNPFEDSA-N 0 3 322.452 5.553 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc3ccccc3c2)n1 ZINC000072103270 191036834 /nfs/dbraw/zinc/03/68/34/191036834.db2.gz GNULGUBGWWQRMO-INIZCTEOSA-N 0 3 322.452 5.553 1 0 DKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(Cl)cc2)n1 ZINC000072103852 191036870 /nfs/dbraw/zinc/03/68/70/191036870.db2.gz LOJMUTSAGSEHIX-CYBMUJFWSA-N 0 3 306.837 5.053 1 0 DKAFHN C[C@H](NCc1coc(-c2ccc(Cl)cc2)n1)C1CCCCC1 ZINC000072103875 191037215 /nfs/dbraw/zinc/03/72/15/191037215.db2.gz IBOODOFWDACAFG-ZDUSSCGKSA-N 0 3 318.848 5.053 1 0 DKAFHN CCCCC[C@@H](C)NCc1coc(-c2cccc(Cl)c2)n1 ZINC000072180556 191072078 /nfs/dbraw/zinc/07/20/78/191072078.db2.gz ODGJLBTXHZARBD-CYBMUJFWSA-N 0 3 306.837 5.053 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2cccc(Cl)c2)n1 ZINC000072180557 191072588 /nfs/dbraw/zinc/07/25/88/191072588.db2.gz ODGJLBTXHZARBD-ZDUSSCGKSA-N 0 3 306.837 5.053 1 0 DKAFHN CCCCC[C@@H](C)NCc1nc(-c2ccc(C)cc2)oc1C ZINC000072180914 191072205 /nfs/dbraw/zinc/07/22/05/191072205.db2.gz VNXOXYMKFZZTSK-OAHLLOKOSA-N 0 3 300.446 5.017 1 0 DKAFHN CCCCC[C@@H](C)NCc1nc(-c2cccc(C)c2)oc1C ZINC000072181579 191071775 /nfs/dbraw/zinc/07/17/75/191071775.db2.gz AHBFJVNYUIIYJH-OAHLLOKOSA-N 0 3 300.446 5.017 1 0 DKAFHN CCCCC[C@H](C)NCc1nc(-c2cccc(C)c2)oc1C ZINC000072181580 191072631 /nfs/dbraw/zinc/07/26/31/191072631.db2.gz AHBFJVNYUIIYJH-HNNXBMFYSA-N 0 3 300.446 5.017 1 0 DKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccccc2Cl)n1 ZINC000072182115 191071692 /nfs/dbraw/zinc/07/16/92/191071692.db2.gz KCTFOGZADPYVLN-CYBMUJFWSA-N 0 3 306.837 5.053 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2ccccc2Cl)n1 ZINC000072182116 191072053 /nfs/dbraw/zinc/07/20/53/191072053.db2.gz KCTFOGZADPYVLN-ZDUSSCGKSA-N 0 3 306.837 5.053 1 0 DKAFHN CCCCCC[C@@H](C)NCc1coc(-c2cccc(C)c2)n1 ZINC000072182152 191072119 /nfs/dbraw/zinc/07/21/19/191072119.db2.gz OOGNVZWKWVTUCQ-MRXNPFEDSA-N 0 3 300.446 5.099 1 0 DKAFHN CCCCCC[C@H](C)NCc1coc(-c2cccc(C)c2)n1 ZINC000072182153 191072034 /nfs/dbraw/zinc/07/20/34/191072034.db2.gz OOGNVZWKWVTUCQ-INIZCTEOSA-N 0 3 300.446 5.099 1 0 DKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(C)c(C)c2)n1 ZINC000072182260 191072572 /nfs/dbraw/zinc/07/25/72/191072572.db2.gz JEIUDVHOFXXHNO-MRXNPFEDSA-N 0 3 300.446 5.017 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(C)c(C)c2)n1 ZINC000072182261 191071906 /nfs/dbraw/zinc/07/19/06/191071906.db2.gz JEIUDVHOFXXHNO-INIZCTEOSA-N 0 3 300.446 5.017 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(C(C)C)cc2)n1 ZINC000072182921 191072653 /nfs/dbraw/zinc/07/26/53/191072653.db2.gz SXPFSRKAWNPFBJ-INIZCTEOSA-N 0 3 314.473 5.523 1 0 DKAFHN C[C@@H](NCc1coc(-c2ccc(Cl)cc2)n1)C1CCCCC1 ZINC000072182934 191072461 /nfs/dbraw/zinc/07/24/61/191072461.db2.gz IBOODOFWDACAFG-CYBMUJFWSA-N 0 3 318.848 5.053 1 0 DKAFHN CC[C@@H]1CCCCN1Cc1coc(-c2cccc3ccccc32)n1 ZINC000072185171 191073821 /nfs/dbraw/zinc/07/38/21/191073821.db2.gz OBSZSCOOADTJAV-GOSISDBHSA-N 0 3 320.436 5.259 1 0 DKAFHN CC[C@H]1CCCCN1Cc1coc(-c2cccc3ccccc32)n1 ZINC000072185172 191073128 /nfs/dbraw/zinc/07/31/28/191073128.db2.gz OBSZSCOOADTJAV-SFHVURJKSA-N 0 3 320.436 5.259 1 0 DKAFHN CCCCC[C@@H](C)NCc1coc(-c2cccc3ccccc32)n1 ZINC000072185799 191073166 /nfs/dbraw/zinc/07/31/66/191073166.db2.gz UQNNQPCEDYJTAL-MRXNPFEDSA-N 0 3 322.452 5.553 1 0 DKAFHN CCCCC[C@H](C)NCc1coc(-c2cccc3ccccc32)n1 ZINC000072185800 191073325 /nfs/dbraw/zinc/07/33/25/191073325.db2.gz UQNNQPCEDYJTAL-INIZCTEOSA-N 0 3 322.452 5.553 1 0 DKAFHN CC1=C2C[C@]3(CN4CC45CCCC5)CC[C@@H](C)[C@@]2(CC1)C3(C)C ZINC000085548260 560072114 /nfs/dbraw/zinc/07/21/14/560072114.db2.gz VMPQYZWEFFKVHB-XJFRENHSSA-N 0 3 313.529 5.558 1 0 biogenic,in-vitro DKAFHN CN(Cc1ccc(Cl)c(Cl)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095561514 185379997 /nfs/dbraw/zinc/37/99/97/185379997.db2.gz VDKDUEDSYKCIRI-GJZGRUSLSA-N 0 3 324.295 5.418 1 0 DKAFHN CC1(C)c2ccccc2N=C1/C=C/c1ccc(C(F)(F)F)cc1 ZINC000096934718 185392860 /nfs/dbraw/zinc/39/28/60/185392860.db2.gz CJHNERWTOBGUDV-FMIVXFBMSA-N 0 3 315.338 5.783 1 0 DKAFHN CC1(C)c2ccccc2N=C1/C=C/c1cccc(C(F)(F)F)c1 ZINC000096934722 185392641 /nfs/dbraw/zinc/39/26/41/185392641.db2.gz PMWAGFALGSYUIT-ZHACJKMWSA-N 0 3 315.338 5.783 1 0 DKAFHN COc1ccc2[nH]cc(/C=C/C3=Nc4ccccc4C3(C)C)c2c1 ZINC000096934728 185392706 /nfs/dbraw/zinc/39/27/06/185392706.db2.gz BPRXYHJNWGWJQU-DHZHZOJOSA-N 0 3 316.404 5.254 1 0 DKAFHN Cc1[nH]c2ccccc2c1/C=C/C1=Nc2ccccc2C1(C)C ZINC000096934729 185392796 /nfs/dbraw/zinc/39/27/96/185392796.db2.gz OJTOZPNKYBRDMH-OUKQBFOZSA-N 0 3 300.405 5.553 1 0 DKAFHN CC1(C)c2ccccc2N=C1/C=C/c1c[nH]c2cc(F)ccc12 ZINC000096934730 185392651 /nfs/dbraw/zinc/39/26/51/185392651.db2.gz FPFNQLJZCVWEIP-JXMROGBWSA-N 0 3 304.368 5.384 1 0 DKAFHN Cc1ccc2[nH]cc(/C=C/C3=Nc4ccccc4C3(C)C)c2c1 ZINC000096934732 185392655 /nfs/dbraw/zinc/39/26/55/185392655.db2.gz KLBYJVZBCDOWHW-PKNBQFBNSA-N 0 3 300.405 5.553 1 0 DKAFHN Cc1c(/C=C/C2=Nc3ccccc3C2(C)C)c2ccccc2n1C ZINC000096934734 185392802 /nfs/dbraw/zinc/39/28/02/185392802.db2.gz TYRLDTZNDHYFOK-BUHFOSPRSA-N 0 3 314.432 5.564 1 0 DKAFHN CC1(C)c2ccccc2N=C1/C=C/c1c[nH]c2cc(Cl)ccc12 ZINC000096934736 185392743 /nfs/dbraw/zinc/39/27/43/185392743.db2.gz FHRXFCKOKIOECG-JXMROGBWSA-N 0 3 320.823 5.898 1 0 DKAFHN CN1CCC[C@@H]1c1ccc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000195188978 201355943 /nfs/dbraw/zinc/35/59/43/201355943.db2.gz WHZBQLWHOPDIPC-DENIHFKCSA-N 0 3 323.480 5.759 1 0 DKAFHN