smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Brc1nc2c(ncnc2NCc2ccccc2)[nH]1 ZINC000149957710 398919364 /nfs/dbraw/zinc/91/93/64/398919364.db2.gz MDLGSVLPTQBEDA-UHFFFAOYSA-N 0 2 304.151 2.728 10 0 DFAELN O=S(=O)(Nc1ccc(CCO)cc1)c1ccc(Cl)s1 ZINC000019781531 182147949 /nfs/dbraw/zinc/14/79/49/182147949.db2.gz HRZSTCHQQZZUIZ-UHFFFAOYSA-N 0 2 317.819 2.737 10 0 DFAELN CCn1nc(C)cc1NS(=O)(=O)c1cccc2cccnc21 ZINC000032609971 182650243 /nfs/dbraw/zinc/65/02/43/182650243.db2.gz AVUDBROHXVGAQF-UHFFFAOYSA-N 0 2 316.386 2.560 10 0 DFAELN CCCCNc1[nH+]cnc(Nc2ccc(C(=O)[O-])cc2)c1N ZINC000040706759 183120458 /nfs/dbraw/zinc/12/04/58/183120458.db2.gz MDFYJLAHHWPNLO-UHFFFAOYSA-N 0 2 301.350 2.713 10 0 DFAELN CCOC(=O)c1c(C)[nH]c2ccc(Br)cc2c1=O ZINC000013685792 425759129 /nfs/dbraw/zinc/75/91/29/425759129.db2.gz OWQFPNVJMALXNK-UHFFFAOYSA-N 0 2 310.147 2.776 10 0 in-vivo DFAELN C[C@H]1CC[C@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1 ZINC000333011320 268369058 /nfs/dbraw/zinc/36/90/58/268369058.db2.gz BCSZWINTPWVTDW-UWVGGRQHSA-N 0 2 320.418 2.727 10 0 DFAELN C[C@@H]1CN(Cc2ccccc2)CC[N@@H+]1Cc1occc1C(=O)[O-] ZINC000382578507 600336217 /nfs/dbraw/zinc/33/62/17/600336217.db2.gz CXUSLYTTXQRRKO-CQSZACIVSA-N 0 2 314.385 2.684 10 0 DFAELN C[C@@H]1CN(Cc2ccccc2)CC[N@H+]1Cc1occc1C(=O)[O-] ZINC000382578507 600336221 /nfs/dbraw/zinc/33/62/21/600336221.db2.gz CXUSLYTTXQRRKO-CQSZACIVSA-N 0 2 314.385 2.684 10 0 DFAELN Cc1sc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1Br ZINC000227903781 398353643 /nfs/dbraw/zinc/35/36/43/398353643.db2.gz VPPKAINPTZHAHL-POYBYMJQSA-N 0 2 308.222 2.607 10 0 DFAELN O=c1[nH]nc(-c2cn(-c3ccccc3)nc2-c2ccccc2)o1 ZINC000090646553 185307867 /nfs/dbraw/zinc/30/78/67/185307867.db2.gz TYOQYBRLBNTQIW-UHFFFAOYSA-N 0 2 304.309 2.883 10 0 DFAELN CC(=O)c1cc(Cl)c(C#N)c(I)c1O ZINC000150308037 398920561 /nfs/dbraw/zinc/92/05/61/398920561.db2.gz PIMOUHYVNSZKJX-UHFFFAOYSA-N 0 2 321.501 2.724 10 0 DFAELN Oc1c(Br)cc(F)cc1I ZINC000158921631 398960890 /nfs/dbraw/zinc/96/08/90/398960890.db2.gz UGXMINDIBRLKSZ-UHFFFAOYSA-N 0 2 316.895 2.898 10 0 DFAELN O=C([O-])[C@@]12CCC[C@H]1CN(c1[nH+]cnc3[nH]c4ccccc4c31)C2 ZINC000263551429 304169123 /nfs/dbraw/zinc/16/91/23/304169123.db2.gz LDOOTLFOJYQZQJ-BBATYDOGSA-N 0 2 322.368 2.802 10 0 DFAELN O=S(=O)(Nc1cc(F)cc(F)c1)c1cccnc1Cl ZINC000022408644 182321056 /nfs/dbraw/zinc/32/10/56/182321056.db2.gz HDDHJLAWZNVUSE-UHFFFAOYSA-N 0 2 304.705 2.814 10 0 DFAELN CCN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 ZINC000103833019 193959915 /nfs/dbraw/zinc/95/99/15/193959915.db2.gz JMBXHYWYLOGUKC-UHFFFAOYSA-N 0 2 322.364 2.911 10 0 DFAELN CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21 ZINC000000001584 425529983 /nfs/dbraw/zinc/52/99/83/425529983.db2.gz RZLHGQLYNZQZQQ-UHFFFAOYSA-N 0 2 300.289 2.649 10 0 in-man DFAELN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1C[C@H](O)C2=O ZINC000256419315 202923455 /nfs/dbraw/zinc/92/34/55/202923455.db2.gz HLQYTKUIIJTNHH-GURCTLDJSA-N 0 2 306.446 2.930 10 0 DFAELN Cc1ccc2nc(NS(=O)(=O)c3ccccc3N)sc2c1 ZINC000020566623 182233030 /nfs/dbraw/zinc/23/30/30/182233030.db2.gz DQPGDVPVTXSQTA-UHFFFAOYSA-N 0 2 319.411 2.988 10 0 DFAELN O=c1[nH]c(Nc2ccc3c(c2)OCO3)nnc1Cc1ccccc1 ZINC000004225023 181086495 /nfs/dbraw/zinc/08/64/95/181086495.db2.gz XVVULDKIKOHFRG-UHFFFAOYSA-N 0 2 322.324 2.640 10 0 DFAELN COc1c(=O)cc(O)c2c(O)cc(-c3ccccc3O)oc1-2 ZINC000014756913 560225486 /nfs/dbraw/zinc/22/54/86/560225486.db2.gz XCBMYKIKEHGYAR-UHFFFAOYSA-N 0 2 300.266 2.585 10 0 biogenic,in-vitro DFAELN C[C@H](O)CNc1c(C(=O)[O-])c[nH+]c2c1cccc2C(F)(F)F ZINC000004226210 181086225 /nfs/dbraw/zinc/08/62/25/181086225.db2.gz YGZREBDNCVCFIV-ZETCQYMHSA-N 0 2 314.263 2.745 10 0 DFAELN CC(=O)c1n[nH]cc1-c1csc(Nc2nccc(C)n2)n1 ZINC000113680449 398740953 /nfs/dbraw/zinc/74/09/53/398740953.db2.gz CLMTWQZSDREXCU-UHFFFAOYSA-N 0 2 300.347 2.578 10 0 DFAELN C[N@@H+]1CCc2nc3cc(Br)ccc3c(C(=O)[O-])c2C1 ZINC000019410204 182122799 /nfs/dbraw/zinc/12/27/99/182122799.db2.gz ZAKKZYBVJSTMOY-UHFFFAOYSA-N 0 2 321.174 2.683 10 0 DFAELN C[N@H+]1CCc2nc3cc(Br)ccc3c(C(=O)[O-])c2C1 ZINC000019410204 182122800 /nfs/dbraw/zinc/12/28/00/182122800.db2.gz ZAKKZYBVJSTMOY-UHFFFAOYSA-N 0 2 321.174 2.683 10 0 DFAELN Cc1cc(NS(=O)(=O)C(F)F)ccc1Br ZINC000020082855 182185434 /nfs/dbraw/zinc/18/54/34/182185434.db2.gz HNGCDXJFOPWTGM-UHFFFAOYSA-N 0 2 300.124 2.722 10 0 DFAELN CC(C)[N@H+](CC(=O)[O-])Cc1nnc(-c2ccccc2Cl)o1 ZINC000037995194 605076051 /nfs/dbraw/zinc/07/60/51/605076051.db2.gz VYMWXNYJCDUENH-UHFFFAOYSA-N 0 2 309.753 2.685 10 0 DFAELN CC(C)[N@@H+](CC(=O)[O-])Cc1nnc(-c2ccccc2Cl)o1 ZINC000037995194 605076054 /nfs/dbraw/zinc/07/60/54/605076054.db2.gz VYMWXNYJCDUENH-UHFFFAOYSA-N 0 2 309.753 2.685 10 0 DFAELN COc1cccc(OC)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000230819804 398357391 /nfs/dbraw/zinc/35/73/91/398357391.db2.gz IJTHDQQFAARYND-UHFFFAOYSA-N 0 2 307.371 2.813 10 0 DFAELN Nc1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000019997333 182175505 /nfs/dbraw/zinc/17/55/05/182175505.db2.gz PRLCFXHVXPNLGY-UHFFFAOYSA-N 0 2 323.374 2.818 10 0 DFAELN Cc1ccc(NS(=O)(=O)C(F)F)c(Br)c1 ZINC000020082846 182185253 /nfs/dbraw/zinc/18/52/53/182185253.db2.gz JHUAOUHXXQPTSM-UHFFFAOYSA-N 0 2 300.124 2.722 10 0 DFAELN COc1cc(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c12 ZINC000013484811 425754646 /nfs/dbraw/zinc/75/46/46/425754646.db2.gz XMCNEMKKAQGVGK-UHFFFAOYSA-N 0 2 314.293 2.888 10 0 DFAELN COC(=O)[C@H](C(C)=O)c1ccc(Cl)cc1Br ZINC000584606868 337371834 /nfs/dbraw/zinc/37/18/34/337371834.db2.gz HKQVWRWZGWEKHI-SNVBAGLBSA-N 0 2 305.555 2.948 10 0 DFAELN Cc1c(Br)cccc1NS(=O)(=O)C(F)F ZINC000232261953 398358214 /nfs/dbraw/zinc/35/82/14/398358214.db2.gz ABAGJLVNCFZAJP-UHFFFAOYSA-N 0 2 300.124 2.722 10 0 DFAELN Cc1[nH]c(=O)sc1S(=O)(=O)Nc1ccccc1Cl ZINC000037926384 182937405 /nfs/dbraw/zinc/93/74/05/182937405.db2.gz IJXUOFDDMAURCX-UHFFFAOYSA-N 0 2 304.780 2.611 10 0 DFAELN Cc1sc2[nH+]c(C)c(C(=O)[O-])c(N)c2c1Br ZINC000148191383 426259815 /nfs/dbraw/zinc/25/98/15/426259815.db2.gz HNDICSMTRFREMH-UHFFFAOYSA-N 0 2 301.165 2.956 10 0 DFAELN O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1Cl ZINC000257352939 427334359 /nfs/dbraw/zinc/33/43/59/427334359.db2.gz OIOTUDBZEZQKFI-UHFFFAOYSA-N 0 2 319.704 2.718 10 0 DFAELN Oc1ccc(I)c(F)c1Br ZINC000307446380 398511673 /nfs/dbraw/zinc/51/16/73/398511673.db2.gz GWISWTAZQITJJS-UHFFFAOYSA-N 0 2 316.895 2.898 10 0 DFAELN COc1ccc(-c2coc3cc(O)cc(=O)c-3c2O)c(O)c1 ZINC000006484012 181344359 /nfs/dbraw/zinc/34/43/59/181344359.db2.gz OZEVXMDBOINMTC-UHFFFAOYSA-N 0 2 300.266 2.585 10 0 biogenic,in-vitro DFAELN COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c1 ZINC000006484012 181344361 /nfs/dbraw/zinc/34/43/61/181344361.db2.gz OZEVXMDBOINMTC-UHFFFAOYSA-N 0 2 300.266 2.585 10 0 biogenic,in-vitro DFAELN Nc1cccc(S(=O)(=O)Nc2nc3ccccc3s2)c1 ZINC000019979218 182173029 /nfs/dbraw/zinc/17/30/29/182173029.db2.gz KSSPVTVRUPOONY-UHFFFAOYSA-N 0 2 305.384 2.679 10 0 DFAELN Nc1c(Nc2ccc(C(=O)[O-])cc2)nc[nH+]c1NC1CCCC1 ZINC000040800474 183135239 /nfs/dbraw/zinc/13/52/39/183135239.db2.gz HNBKBVNPNZBJTI-UHFFFAOYSA-N 0 2 313.361 2.855 10 0 DFAELN Cc1ccc(S(=O)(=O)c2c[nH]c3nc(C)ccc3c2=O)cc1 ZINC000064591176 184301110 /nfs/dbraw/zinc/30/11/10/184301110.db2.gz HKYPQRPXVSGMQC-UHFFFAOYSA-N 0 2 314.366 2.785 10 0 DFAELN C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2c2cccc(C(=O)[O-])[nH+]2)C1 ZINC000263398951 296746103 /nfs/dbraw/zinc/74/61/03/296746103.db2.gz IIFGPGNCOBBCEL-OSRDXIQISA-N 0 2 304.390 2.546 10 0 DFAELN CCOC(=O)C1=C(O)c2ccccc2CN1Cc1ccccc1 ZINC000031829642 425837049 /nfs/dbraw/zinc/83/70/49/425837049.db2.gz PFNJNATXIZKLCR-QGZVFWFLSA-N 0 2 309.365 2.817 10 0 DFAELN CCOC(=O)[C@H]1C(=O)c2ccccc2CN1Cc1ccccc1 ZINC000031829642 425837050 /nfs/dbraw/zinc/83/70/50/425837050.db2.gz PFNJNATXIZKLCR-QGZVFWFLSA-N 0 2 309.365 2.817 10 0 DFAELN O=C([O-])c1sccc1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000390757562 601804409 /nfs/dbraw/zinc/80/44/09/601804409.db2.gz JGFQAJJNAACFFL-UHFFFAOYSA-N 0 2 316.426 2.764 10 0 DFAELN COc1cccc(C[N@H+](CC(=O)[O-])Cc2ccccc2)c1OC ZINC000692427873 604559144 /nfs/dbraw/zinc/55/91/44/604559144.db2.gz ULHPNMYCAYMBPZ-UHFFFAOYSA-N 0 2 315.369 2.791 10 0 DFAELN COc1cccc(C[N@@H+](CC(=O)[O-])Cc2ccccc2)c1OC ZINC000692427873 604559147 /nfs/dbraw/zinc/55/91/47/604559147.db2.gz ULHPNMYCAYMBPZ-UHFFFAOYSA-N 0 2 315.369 2.791 10 0 DFAELN COc1ccc(OC)c2c1ccc(C1=CC(=O)OC1)c2OC ZINC000090515658 185300065 /nfs/dbraw/zinc/30/00/65/185300065.db2.gz SGWARVKAUKQCPE-UHFFFAOYSA-N 0 2 300.310 2.806 10 0 DFAELN COc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1 ZINC000006009010 181305497 /nfs/dbraw/zinc/30/54/97/181305497.db2.gz HCLNNAVQVCABIP-UHFFFAOYSA-N 0 2 314.389 2.921 10 0 DFAELN O=S1(=O)NC(Cc2ccccc2)=Nc2ccc(Cl)cc21 ZINC000584625588 337375510 /nfs/dbraw/zinc/37/55/10/337375510.db2.gz SEYYXYAFVHLVHH-UHFFFAOYSA-N 0 2 306.774 2.905 10 0 DFAELN CCC[N@H+](CC(=O)[O-])Cc1nnc(-c2ccccc2Cl)o1 ZINC000038021418 598193276 /nfs/dbraw/zinc/19/32/76/598193276.db2.gz JDOVPDPBAXHGSG-UHFFFAOYSA-N 0 2 309.753 2.687 10 0 DFAELN CCC[N@@H+](CC(=O)[O-])Cc1nnc(-c2ccccc2Cl)o1 ZINC000038021418 598193277 /nfs/dbraw/zinc/19/32/77/598193277.db2.gz JDOVPDPBAXHGSG-UHFFFAOYSA-N 0 2 309.753 2.687 10 0 DFAELN CN(C(=O)c1c(O)n(C)c2ccccc2c1=O)c1ccccc1 ZINC000005783605 181283459 /nfs/dbraw/zinc/28/34/59/181283459.db2.gz ONCYIVQBAJEKOT-UHFFFAOYSA-N 0 2 308.337 2.521 10 0 DFAELN CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 ZINC000005783605 181283460 /nfs/dbraw/zinc/28/34/60/181283460.db2.gz ONCYIVQBAJEKOT-UHFFFAOYSA-N 0 2 308.337 2.521 10 0 DFAELN O=S(=O)(Nc1cccc2c1NCCC2)c1ccccc1F ZINC000019233239 182110042 /nfs/dbraw/zinc/11/00/42/182110042.db2.gz RTTZGSAONAQODE-UHFFFAOYSA-N 0 2 306.362 2.985 10 0 DFAELN Nc1cccc2c1CCCN2Cc1nc(=O)c2sccc2[nH]1 ZINC000261914064 146300770 /nfs/dbraw/zinc/30/07/70/146300770.db2.gz GRGBIBXZNMMDMH-UHFFFAOYSA-N 0 2 312.398 2.932 10 0 DFAELN COP(=O)(N=C(O)Nc1nc2ccccc2s1)OC ZINC000001659724 425584336 /nfs/dbraw/zinc/58/43/36/425584336.db2.gz SSCBVRKQMZPNEP-UHFFFAOYSA-N 0 2 301.264 2.819 10 0 DFAELN Cn1c[nH+]cc1-c1cnc(N)c(-c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000584598112 337374591 /nfs/dbraw/zinc/37/45/91/337374591.db2.gz FRSOIGOEUAMJDM-UHFFFAOYSA-N 0 2 312.304 2.569 10 0 DFAELN C[C@@H]1CC[C@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1 ZINC000333011324 268369105 /nfs/dbraw/zinc/36/91/05/268369105.db2.gz BCSZWINTPWVTDW-ZJUUUORDSA-N 0 2 320.418 2.727 10 0 DFAELN C[C@H]1CC[C@@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1 ZINC000333011322 268369152 /nfs/dbraw/zinc/36/91/52/268369152.db2.gz BCSZWINTPWVTDW-VHSXEESVSA-N 0 2 320.418 2.727 10 0 DFAELN CC(C)(C)OC(=O)N1CCC[C@H](c2cc(=O)n3[nH]ccc3n2)C1 ZINC000101928726 278394589 /nfs/dbraw/zinc/39/45/89/278394589.db2.gz SOWNZMVKUDOWGC-NSHDSACASA-N 0 2 318.377 2.549 10 0 DFAELN CCc1cc(N2CCC[C@@H]2C(=O)[O-])nc(Nc2ccccc2)[nH+]1 ZINC000057366963 184036514 /nfs/dbraw/zinc/03/65/14/184036514.db2.gz WDAKCTQYTUOPTI-CQSZACIVSA-N 0 2 312.373 2.836 10 0 DFAELN O=C([O-])CN(Cc1[nH+]ccn1CC(F)(F)F)c1ccccc1 ZINC000262268158 146346556 /nfs/dbraw/zinc/34/65/56/146346556.db2.gz HVJAFKKZTOJIRE-UHFFFAOYSA-N 0 2 313.279 2.537 10 0 DFAELN CC[C@]1(Br)C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000021986397 287407081 /nfs/dbraw/zinc/40/70/81/287407081.db2.gz MYZGLFDNZRJAMY-LBPRGKRZSA-N 0 2 311.135 2.653 10 0 DFAELN C[C@H]1Cn2cc(C(=O)O)c(=O)c3c(C(C)(C)C)ccc(c32)O1 ZINC000049453933 300550521 /nfs/dbraw/zinc/55/05/21/300550521.db2.gz GDMPQKHYASTXPI-VIFPVBQESA-N 0 2 301.342 2.778 10 0 DFAELN COC(=O)[C@@H](C(C)=O)c1ccc(Cl)cc1Br ZINC000584606867 337371855 /nfs/dbraw/zinc/37/18/55/337371855.db2.gz HKQVWRWZGWEKHI-JTQLQIEISA-N 0 2 305.555 2.948 10 0 DFAELN COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccccn1 ZINC000015932428 182025030 /nfs/dbraw/zinc/02/50/30/182025030.db2.gz ABOUFQGGYOQSPB-UHFFFAOYSA-N 0 2 312.778 2.853 10 0 DFAELN O=C([O-])C1CC[NH+](CC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000019776698 182146804 /nfs/dbraw/zinc/14/68/04/182146804.db2.gz PDYUGMVFKZPZJK-UHFFFAOYSA-N 0 2 316.184 2.973 10 0 DFAELN CC(C)(C)OC(=O)NCC[N@@H+]1CCCCC[C@@H]1c1cnc[nH]1 ZINC000616625349 399490762 /nfs/dbraw/zinc/49/07/62/399490762.db2.gz ZLNPNADDCQHRNK-CQSZACIVSA-N 0 2 308.426 2.852 10 0 DFAELN COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)c(OC)c1 ZINC000014758995 425773889 /nfs/dbraw/zinc/77/38/89/425773889.db2.gz PBUHDEMRGWYORH-UHFFFAOYSA-N 0 2 314.293 2.888 10 0 biogenic,in-vitro DFAELN CCOC(=O)C1=C(O)c2ccccc2CN1Cc1ccccc1 ZINC000031829643 425836822 /nfs/dbraw/zinc/83/68/22/425836822.db2.gz PFNJNATXIZKLCR-KRWDZBQOSA-N 0 2 309.365 2.817 10 0 DFAELN CCOC(=O)[C@@H]1C(=O)c2ccccc2CN1Cc1ccccc1 ZINC000031829643 425836824 /nfs/dbraw/zinc/83/68/24/425836824.db2.gz PFNJNATXIZKLCR-KRWDZBQOSA-N 0 2 309.365 2.817 10 0 DFAELN CC(C)[N@H+](CC(=O)[O-])Cc1nnc(-c2ccc(Cl)cc2)o1 ZINC000037995208 605075530 /nfs/dbraw/zinc/07/55/30/605075530.db2.gz YQGPJDMAUAAYCD-UHFFFAOYSA-N 0 2 309.753 2.685 10 0 DFAELN CC(C)[N@@H+](CC(=O)[O-])Cc1nnc(-c2ccc(Cl)cc2)o1 ZINC000037995208 605075537 /nfs/dbraw/zinc/07/55/37/605075537.db2.gz YQGPJDMAUAAYCD-UHFFFAOYSA-N 0 2 309.753 2.685 10 0 DFAELN c1[nH]nc(N2CCCC2)c1-c1csc(Nc2ncccn2)n1 ZINC000113680649 398740736 /nfs/dbraw/zinc/74/07/36/398740736.db2.gz WCNKDBLTFXSINC-UHFFFAOYSA-N 0 2 313.390 2.667 10 0 DFAELN O=S(=O)(Nc1nncs1)c1cc(Cl)ccc1Cl ZINC000005557824 181256900 /nfs/dbraw/zinc/25/69/00/181256900.db2.gz XXWDNMCTCGHWBR-UHFFFAOYSA-N 0 2 310.187 2.646 10 0 DFAELN Cc1ccc2nc(NS(=O)(=O)c3cccc(N)c3)sc2c1 ZINC000019231122 182109757 /nfs/dbraw/zinc/10/97/57/182109757.db2.gz XYVGVFJYDQSVDW-UHFFFAOYSA-N 0 2 319.411 2.988 10 0 DFAELN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)c[nH+]1 ZINC000038277935 337381932 /nfs/dbraw/zinc/38/19/32/337381932.db2.gz XHKJBNCTUYFLDC-CQSZACIVSA-N 0 2 314.389 2.776 10 0 DFAELN CC(C)[N@@H+](CC(=O)[O-])CC(=O)Nc1c(Cl)cccc1Cl ZINC000037995031 598081409 /nfs/dbraw/zinc/08/14/09/598081409.db2.gz KMTPWDKHEJQRIN-UHFFFAOYSA-N 0 2 319.188 2.727 10 0 DFAELN CC(C)[N@H+](CC(=O)[O-])CC(=O)Nc1c(Cl)cccc1Cl ZINC000037995031 598081405 /nfs/dbraw/zinc/08/14/05/598081405.db2.gz KMTPWDKHEJQRIN-UHFFFAOYSA-N 0 2 319.188 2.727 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