smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ncc(-c2ccccc2NCc2c[nH+]c[nH]2)o1 ZINC000013860600 183381230 /nfs/dbraw/zinc/38/12/30/183381230.db2.gz XHSSQAAKENOPTK-UHFFFAOYSA-N 1 2 240.266 2.677 1 0 BFAFLO c1ncc(-c2ccccc2NCc2c[nH]c[nH+]2)o1 ZINC000013860600 183381232 /nfs/dbraw/zinc/38/12/32/183381232.db2.gz XHSSQAAKENOPTK-UHFFFAOYSA-N 1 2 240.266 2.677 1 0 BFAFLO COc1ccc2c(c1)CC[C@H]1[C@H](c3c[nH]c[nH+]3)[C@@H]21 ZINC000013554828 175209623 /nfs/dbraw/zinc/20/96/23/175209623.db2.gz SVYVZZUTGJVKNX-VHDGCEQUSA-N 1 2 240.306 2.862 1 0 BFAFLO COc1ccc2c(c1)CC[C@H]1[C@H](c3c[nH+]c[nH]3)[C@@H]21 ZINC000013554828 175209624 /nfs/dbraw/zinc/20/96/24/175209624.db2.gz SVYVZZUTGJVKNX-VHDGCEQUSA-N 1 2 240.306 2.862 1 0 BFAFLO CC[NH2+]c1cc2c3c(c1)CCCN3CCC2 ZINC000005501939 535522597 /nfs/dbraw/zinc/52/25/97/535522597.db2.gz LMJLPFBYTCQPAL-UHFFFAOYSA-N 1 2 216.328 2.817 1 0 BFAFLO CCNc1cc2c3c(c1)CCC[NH+]3CCC2 ZINC000005501939 535522604 /nfs/dbraw/zinc/52/26/04/535522604.db2.gz LMJLPFBYTCQPAL-UHFFFAOYSA-N 1 2 216.328 2.817 1 0 BFAFLO C[C@@H]1CCc2[nH+]c(-c3ccc(N)cc3)cn2C1 ZINC000218054365 343793210 /nfs/dbraw/zinc/79/32/10/343793210.db2.gz CZNIJLXLFIRDQR-SNVBAGLBSA-N 1 2 227.311 2.715 2 0 BFAFLO Cc1nc2[nH]ccc2c(N[C@@H]2C[C@H]3CC[C@@H]2C3)[nH+]1 ZINC000027895292 180023982 /nfs/dbraw/zinc/02/39/82/180023982.db2.gz LJOYPUGKYGHJAF-HOSYDEDBSA-N 1 2 242.326 2.867 1 0 BFAFLO CCOC(=O)/C=C\n1cc[nH+]c1-c1ccccc1 ZINC000084723863 170183604 /nfs/dbraw/zinc/18/36/04/170183604.db2.gz YFKXFOCASJBSEU-NTMALXAHSA-N 1 2 242.278 2.584 1 0 BFAFLO CCCCCC[C@H]([C@@H](C)O)n1cc[nH+]c1 ZINC000003814301 581091892 /nfs/dbraw/zinc/09/18/92/581091892.db2.gz NEUJWNIPOOBBPG-VXGBXAGGSA-N 1 2 210.321 2.775 1 0 BFAFLO C[C@H]1CCc2[nH+]c(-c3cccc(N)c3)cn2C1 ZINC000218055793 364670810 /nfs/dbraw/zinc/67/08/10/364670810.db2.gz PIHWLBHCPXBNAN-JTQLQIEISA-N 1 2 227.311 2.715 2 0 BFAFLO Brc1ccsc1Cc1c[nH]c[nH+]1 ZINC000000022763 166104088 /nfs/dbraw/zinc/10/40/88/166104088.db2.gz WLRZYYOGSUGYGU-UHFFFAOYSA-N 1 2 243.129 2.825 1 0 BFAFLO CCOC(=O)/C=C/n1cc[nH+]c1-c1ccccc1 ZINC000040898337 170183305 /nfs/dbraw/zinc/18/33/05/170183305.db2.gz YFKXFOCASJBSEU-CSKARUKUSA-N 1 2 242.278 2.584 1 0 BFAFLO CCCCCC[C@@H]([C@H](C)O)n1cc[nH+]c1 ZINC000012405525 581091838 /nfs/dbraw/zinc/09/18/38/581091838.db2.gz NEUJWNIPOOBBPG-RYUDHWBXSA-N 1 2 210.321 2.775 1 0 BFAFLO c1[nH]cc(CC2CCN(c3ccccc3)CC2)[nH+]1 ZINC000053229841 132363004 /nfs/dbraw/zinc/36/30/04/132363004.db2.gz DKJLGZJEDGFKIC-UHFFFAOYSA-N 1 2 241.338 2.869 1 0 in-vivo BFAFLO c1[nH]c(CC2CCN(c3ccccc3)CC2)c[nH+]1 ZINC000053229841 132363005 /nfs/dbraw/zinc/36/30/05/132363005.db2.gz DKJLGZJEDGFKIC-UHFFFAOYSA-N 1 2 241.338 2.869 1 0 in-vivo BFAFLO Brc1cscc1Cc1c[nH]c[nH+]1 ZINC000000008936 166107509 /nfs/dbraw/zinc/10/75/09/166107509.db2.gz HUPKOBTTZUWJRP-UHFFFAOYSA-N 1 2 243.129 2.825 1 0 BFAFLO COc1ccc(SCCc2c[nH]c[nH+]2)cc1 ZINC000049088845 175174926 /nfs/dbraw/zinc/17/49/26/175174926.db2.gz MFQHSSADNRVZAE-UHFFFAOYSA-N 1 2 234.324 2.753 1 0 in-vivo BFAFLO COc1ccc(SCCc2c[nH+]c[nH]2)cc1 ZINC000049088845 175174927 /nfs/dbraw/zinc/17/49/27/175174927.db2.gz MFQHSSADNRVZAE-UHFFFAOYSA-N 1 2 234.324 2.753 1 0 in-vivo BFAFLO CCC(=O)c1ccc(OCCc2c[nH]c[nH+]2)cc1 ZINC000013758829 168255575 /nfs/dbraw/zinc/25/55/75/168255575.db2.gz WVFFTJIGXOBNOU-UHFFFAOYSA-N 1 2 244.294 2.624 1 0 BFAFLO CCC(=O)c1ccc(OCCc2c[nH+]c[nH]2)cc1 ZINC000013758829 168255576 /nfs/dbraw/zinc/25/55/76/168255576.db2.gz WVFFTJIGXOBNOU-UHFFFAOYSA-N 1 2 244.294 2.624 1 0 BFAFLO COc1cc2ccn(C)c3cc[nH+]c(c1OC)c23 ZINC000013299257 175027457 /nfs/dbraw/zinc/02/74/57/175027457.db2.gz WDEIONNHTCDWLE-UHFFFAOYSA-N 1 2 242.278 2.744 1 0 BFAFLO CCCCCC[C@H]([C@H](C)O)n1cc[nH+]c1 ZINC000026166616 581091942 /nfs/dbraw/zinc/09/19/42/581091942.db2.gz NEUJWNIPOOBBPG-NWDGAFQWSA-N 1 2 210.321 2.775 1 0 BFAFLO c1[nH+]cn2c1c(-c1cccnc1)nc1ccccc12 ZINC000026572418 581092008 /nfs/dbraw/zinc/09/20/08/581092008.db2.gz IJXAVDMIFSOKTF-UHFFFAOYSA-N 1 2 246.273 2.945 1 0 BFAFLO C=C(c1ccccc1OCC)n1cc[nH+]c1 ZINC000028762989 187255863 /nfs/dbraw/zinc/25/58/63/187255863.db2.gz GXCNCZXLVNYQKL-UHFFFAOYSA-N 1 2 214.268 2.801 1 0 BFAFLO CC(C)Nc1nc(N(C)C)c2ccccc2[nH+]1 ZINC000169337300 167150592 /nfs/dbraw/zinc/15/05/92/167150592.db2.gz AQXKLKGOEFKMJH-UHFFFAOYSA-N 1 2 230.315 2.516 1 0 BFAFLO C[C@@H]1CCc2[nH+]c(-c3cccc(N)c3)cn2C1 ZINC000218055178 350080622 /nfs/dbraw/zinc/08/06/22/350080622.db2.gz PIHWLBHCPXBNAN-SNVBAGLBSA-N 1 2 227.311 2.715 2 0 BFAFLO O=C(Cn1cc[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000040954832 182069610 /nfs/dbraw/zinc/06/96/10/182069610.db2.gz BBCQJSMDKDHVKG-UHFFFAOYSA-N 1 2 244.338 2.669 1 0 in-vivo BFAFLO CCNc1cc(C)[nH+]c(Nc2ccccc2)n1 ZINC000045202744 170172002 /nfs/dbraw/zinc/17/20/02/170172002.db2.gz QCNSGPKOOIIRHS-UHFFFAOYSA-N 1 2 228.299 2.960 1 0 BFAFLO Oc1ccc2cccc(NCc3c[nH+]c[nH]3)c2c1 ZINC000013860607 183284897 /nfs/dbraw/zinc/28/48/97/183284897.db2.gz CPPOCROKOZZUJM-UHFFFAOYSA-N 1 2 239.278 2.881 1 0 BFAFLO Oc1ccc2cccc(NCc3c[nH]c[nH+]3)c2c1 ZINC000013860607 183284899 /nfs/dbraw/zinc/28/48/99/183284899.db2.gz CPPOCROKOZZUJM-UHFFFAOYSA-N 1 2 239.278 2.881 1 0 BFAFLO Cn1c2ccc(Cl)cc2c2c1CC[N@@H+](C)C2 ZINC000027719092 173170698 /nfs/dbraw/zinc/17/06/98/173170698.db2.gz YKOWKUQMUIUWOK-UHFFFAOYSA-N 1 2 234.730 2.820 1 0 BFAFLO Cn1c2ccc(Cl)cc2c2c1CC[N@H+](C)C2 ZINC000027719092 173170699 /nfs/dbraw/zinc/17/06/99/173170699.db2.gz YKOWKUQMUIUWOK-UHFFFAOYSA-N 1 2 234.730 2.820 1 0 BFAFLO c1ccc(C[N@@H+]2CCN(c3ccccc3)C2)cc1 ZINC000029132003 183398546 /nfs/dbraw/zinc/39/85/46/183398546.db2.gz WFFRSTCYUPOFJZ-UHFFFAOYSA-N 1 2 238.334 2.966 1 0 BFAFLO c1ccc(C[N@H+]2CCN(c3ccccc3)C2)cc1 ZINC000029132003 183398547 /nfs/dbraw/zinc/39/85/47/183398547.db2.gz WFFRSTCYUPOFJZ-UHFFFAOYSA-N 1 2 238.334 2.966 1 0 BFAFLO CCOC(=[NH2+])CC(=O)Nc1cccc(C)c1C ZINC000102967832 170180148 /nfs/dbraw/zinc/18/01/48/170180148.db2.gz VSPZSDNIHYEKQT-UHFFFAOYSA-N 1 2 234.299 2.646 1 0 BFAFLO C[NH+](C)CS[C@@H]1Nc2ccccc2S1 ZINC000045288089 172481686 /nfs/dbraw/zinc/48/16/86/172481686.db2.gz WLWHTNTTYDRJIG-JTQLQIEISA-N 1 2 226.370 2.740 1 0 BFAFLO COc1ccc2c(c1)CC[C@H]1[C@@H]2[C@H]1c1c[nH]c[nH+]1 ZINC000013554829 175209953 /nfs/dbraw/zinc/20/99/53/175209953.db2.gz SVYVZZUTGJVKNX-NWANDNLSSA-N 1 2 240.306 2.862 1 0 BFAFLO COc1ccc2c(c1)CC[C@H]1[C@@H]2[C@H]1c1c[nH+]c[nH]1 ZINC000013554829 175209955 /nfs/dbraw/zinc/20/99/55/175209955.db2.gz SVYVZZUTGJVKNX-NWANDNLSSA-N 1 2 240.306 2.862 1 0 BFAFLO C[C@H]1CCc2[nH+]c(-c3ccc(N)cc3)cn2C1 ZINC000218054445 343792843 /nfs/dbraw/zinc/79/28/43/343792843.db2.gz CZNIJLXLFIRDQR-JTQLQIEISA-N 1 2 227.311 2.715 2 0 BFAFLO Cc1ccc2[nH+]c(-c3ccc(N)cc3)cn2c1 ZINC000000337751 363051950 /nfs/dbraw/zinc/05/19/50/363051950.db2.gz MIEAWBUSJLPVKJ-UHFFFAOYSA-N 1 2 223.279 2.892 2 0 BFAFLO Brc1csc(Cc2c[nH]c[nH+]2)c1 ZINC000000022768 166106179 /nfs/dbraw/zinc/10/61/79/166106179.db2.gz YSRNQQIFCFASJJ-UHFFFAOYSA-N 1 2 243.129 2.825 1 0 BFAFLO Cc1cccc(N(O)[C@@H]2C=C[C@H](OC(C)C)C2)[nH+]1 ZINC000073166917 179118748 /nfs/dbraw/zinc/11/87/48/179118748.db2.gz MNCFEZXZVAAKLI-OLZOCXBDSA-N 1 2 248.326 2.708 1 0 BFAFLO Cc1cccc(N(O)[C@@H]2C=C[C@@H](OC(C)C)C2)[nH+]1 ZINC000073166914 179120048 /nfs/dbraw/zinc/12/00/48/179120048.db2.gz MNCFEZXZVAAKLI-CHWSQXEVSA-N 1 2 248.326 2.708 1 0 BFAFLO CC1(C)[NH2+][C@@H]1[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000169316465 188161719 /nfs/dbraw/zinc/16/17/19/188161719.db2.gz VZDLIGXVHUBRJD-NXEZZACHSA-N 1 2 246.137 2.777 1 0 BFAFLO O=C1Nc2ccccc2C1C1=[NH+]CCCC1 ZINC000005157633 183252760 /nfs/dbraw/zinc/25/27/60/183252760.db2.gz LSNJKBDFWVOLQQ-UHFFFAOYSA-N 1 2 214.268 2.847 1 0 BFAFLO c1[nH+]c2cc3c(cc2n1-c1ccccc1)OCO3 ZINC000013798320 183386515 /nfs/dbraw/zinc/38/65/15/183386515.db2.gz IDYRCYDXFSHXAN-UHFFFAOYSA-N 1 2 238.246 2.754 1 0 BFAFLO Cc1ccc(N2CCc3ccccc3C2)[nH+]c1 ZINC000013488062 132321693 /nfs/dbraw/zinc/32/16/93/132321693.db2.gz NSYAHPROSUNCTM-UHFFFAOYSA-N 1 2 224.307 2.953 1 0 BFAFLO COc1ccc2c(c1)CCC(n1cc[nH+]c1)=C2 ZINC000013684555 175207908 /nfs/dbraw/zinc/20/79/08/175207908.db2.gz MQEMKMXSOMLZBI-UHFFFAOYSA-N 1 2 226.279 2.836 1 0 BFAFLO CCNc1nc(NC(C)C)[nH+]c2ccccc21 ZINC000169337302 170176539 /nfs/dbraw/zinc/17/65/39/170176539.db2.gz FNATWVVIIJOXSH-UHFFFAOYSA-N 1 2 230.315 2.882 1 0 BFAFLO CCCNc1cc(-c2cccs2)[nH+]c(N)n1 ZINC000028362947 169293365 /nfs/dbraw/zinc/29/33/65/169293365.db2.gz REMLCEAICRVKOF-UHFFFAOYSA-N 1 2 234.328 2.609 1 0 BFAFLO COc1ccc2c(c1)CC[C@H]1[C@@H](c3c[nH]c[nH+]3)[C@@H]21 ZINC000036088229 175209634 /nfs/dbraw/zinc/20/96/34/175209634.db2.gz SVYVZZUTGJVKNX-SNPRPXQTSA-N 1 2 240.306 2.862 1 0 BFAFLO COc1ccc2c(c1)CC[C@H]1[C@@H](c3c[nH+]c[nH]3)[C@@H]21 ZINC000036088229 175209635 /nfs/dbraw/zinc/20/96/35/175209635.db2.gz SVYVZZUTGJVKNX-SNPRPXQTSA-N 1 2 240.306 2.862 1 0 BFAFLO Cc1nc2[nH]ccc2c(N[C@H]2C[C@H]3CC[C@@H]2C3)[nH+]1 ZINC000027895298 180024940 /nfs/dbraw/zinc/02/49/40/180024940.db2.gz LJOYPUGKYGHJAF-UMNHJUIQSA-N 1 2 242.326 2.867 1 0 BFAFLO Cc1[nH+]c2ccc(F)cc2c2c1CCO2 ZINC000013216481 180092987 /nfs/dbraw/zinc/09/29/87/180092987.db2.gz YRQHOEAMFIXLSD-UHFFFAOYSA-N 1 2 203.216 2.617 1 0 BFAFLO c1cc(-c2ccccc2OCc2c[nH]c[nH+]2)on1 ZINC000013860599 183381412 /nfs/dbraw/zinc/38/14/12/183381412.db2.gz SZASDYKMOXPMCV-UHFFFAOYSA-N 1 2 241.250 2.644 1 0 BFAFLO c1cc(-c2ccccc2OCc2c[nH+]c[nH]2)on1 ZINC000013860599 183381415 /nfs/dbraw/zinc/38/14/15/183381415.db2.gz SZASDYKMOXPMCV-UHFFFAOYSA-N 1 2 241.250 2.644 1 0 BFAFLO Cc1ccc[nH+]c1N(O)[C@@H]1CC=C[C@H]1OC(C)C ZINC000073196458 179389658 /nfs/dbraw/zinc/38/96/58/179389658.db2.gz ODPNLMNXFMIQGB-CHWSQXEVSA-N 1 2 248.326 2.708 1 0 BFAFLO Clc1cc2[nH+]c3ccccc3n2cn1 ZINC000103266948 180576350 /nfs/dbraw/zinc/57/63/50/180576350.db2.gz HJALKJFUQMUIBQ-UHFFFAOYSA-N 1 2 203.632 2.536 1 0 BFAFLO O=C1C[C@H](c2ccccc2)[NH+]=C2CCCCCN12 ZINC000103280419 182785835 /nfs/dbraw/zinc/78/58/35/182785835.db2.gz OZZJOAHSJVVIKF-CYBMUJFWSA-N 1 2 242.322 2.933 1 0 BFAFLO CC1=Nc2ccccc2[N@H+](C)n2cccc21 ZINC000096908753 168137259 /nfs/dbraw/zinc/13/72/59/168137259.db2.gz CLYOTVRBLBPVKL-UHFFFAOYSA-N 1 2 211.268 2.842 1 0 BFAFLO CC1=Nc2ccccc2[N@@H+](C)n2cccc21 ZINC000096908753 168137261 /nfs/dbraw/zinc/13/72/61/168137261.db2.gz CLYOTVRBLBPVKL-UHFFFAOYSA-N 1 2 211.268 2.842 1 0 BFAFLO CCCCCC[C@@H]([C@@H](C)O)n1cc[nH+]c1 ZINC000012405524 581091841 /nfs/dbraw/zinc/09/18/41/581091841.db2.gz NEUJWNIPOOBBPG-NEPJUHHUSA-N 1 2 210.321 2.775 1 0 BFAFLO Cc1ccccc1-c1nccc(-n2cc[nH+]c2)n1 ZINC000004239471 179239170 /nfs/dbraw/zinc/23/91/70/179239170.db2.gz BYNAUCQSGQARCB-UHFFFAOYSA-N 1 2 236.278 2.638 1 0 BFAFLO O=C(Cn1cc[nH+]c1)c1cc2ccccc2s1 ZINC000029342498 182071209 /nfs/dbraw/zinc/07/12/09/182071209.db2.gz ZBFVUEUUXXPKFN-UHFFFAOYSA-N 1 2 242.303 2.981 1 0 BFAFLO O=C(Cn1cc[nH+]c1)c1csc2ccccc12 ZINC000029339648 182071133 /nfs/dbraw/zinc/07/11/33/182071133.db2.gz ORZFSODWXXPJLS-UHFFFAOYSA-N 1 2 242.303 2.981 1 0 BFAFLO CC1=[NH+]c2sc3c(c2C2=NCCN21)CCCC3 ZINC000073402767 168137992 /nfs/dbraw/zinc/13/79/92/168137992.db2.gz XPWBHDPRISKPTP-UHFFFAOYSA-N 1 2 245.351 2.753 1 0 BFAFLO C=C=C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000028764218 132334267 /nfs/dbraw/zinc/33/42/67/132334267.db2.gz QXVHGPJFOJSGOR-UHFFFAOYSA-N 1 2 234.730 2.761 1 0 BFAFLO