smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1cc(=O)[nH][n-]1)c1cccc(Br)c1 ZINC000095581599 185011140 /nfs/dbraw/zinc/01/11/40/185011140.db2.gz XQRZZFDXKZBBCK-UHFFFAOYSA-N -1 1 282.141 2.514 1 0 CFAFMM CN(Cc1cc(=O)[nH][n-]1)c1ccccc1Br ZINC000095580936 185010908 /nfs/dbraw/zinc/01/09/08/185010908.db2.gz VPUZRQSESXFYCM-UHFFFAOYSA-N -1 1 282.141 2.514 1 0 CFAFMM CNC(=O)c1ccc(Oc2ccc(Cl)cc2[O-])o1 ZINC000095601815 185015165 /nfs/dbraw/zinc/01/51/65/185015165.db2.gz NUKCZCATJRTEPZ-UHFFFAOYSA-N -1 1 267.668 2.791 1 0 CFAFMM CO[C@H](Cc1ccccc1)C(=O)c1ccc([O-])cc1O ZINC000103268562 185824433 /nfs/dbraw/zinc/82/44/33/185824433.db2.gz SIYLPNUUUAYXMM-OAHLLOKOSA-N -1 1 272.300 2.538 1 0 CFAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCC(C)C)C1 ZINC000036380759 172627196 /nfs/dbraw/zinc/62/71/96/172627196.db2.gz LOIOOZOPOCKBEI-UHFFFAOYSA-N -1 1 296.440 2.547 1 0 CFAFMM O=Cc1cc([C@@H]2CC(=O)c3ccc([O-])cc3O2)ccc1O ZINC000072141372 176323369 /nfs/dbraw/zinc/32/33/69/176323369.db2.gz RSYFAEGTDAJQDM-HNNXBMFYSA-N -1 1 284.267 2.617 1 0 CFAFMM CC[C@@H]1Cc2[n-][nH]c(=O)c2[C@@H](c2ccc(F)cc2)O1 ZINC000095599504 185014884 /nfs/dbraw/zinc/01/48/84/185014884.db2.gz GDKXWFNCDWJHBN-ZWNOBZJWSA-N -1 1 262.284 2.695 3 0 CFAFMM Cc1nn(-c2ccc(Cl)cc2Cl)cc1-c1nn[n-]n1 ZINC000096938402 185133112 /nfs/dbraw/zinc/13/31/12/185133112.db2.gz FJKWYQSAJAULQZ-UHFFFAOYSA-N -1 1 295.133 2.668 1 0 CFAFMM c1ccc([N-]c2nsc(Nc3ccccn3)n2)nc1 ZINC000040379324 174250071 /nfs/dbraw/zinc/25/00/71/174250071.db2.gz MJCJQQIGIUDHML-UHFFFAOYSA-N -1 1 270.321 2.815 1 0 CFAFMM CC(=O)Nc1ccc(Cc2c(=O)[nH][n-]c2C(C)C)cc1 ZINC000095583164 185012059 /nfs/dbraw/zinc/01/20/59/185012059.db2.gz SSHLFBPALWPGRA-UHFFFAOYSA-N -1 1 273.336 2.788 1 0 CFAFMM COc1cc([O-])c2c(ccn(Cc3ccccc3)c2=O)c1 ZINC000096938025 185133055 /nfs/dbraw/zinc/13/30/55/185133055.db2.gz DZDLMTVYLAXHPY-UHFFFAOYSA-N -1 1 281.311 2.764 1 0 CFAFMM COc1cc(O)cc(Oc2cc(C)cc(OC)c2O)c1[O-] ZINC000095588272 185012377 /nfs/dbraw/zinc/01/23/77/185012377.db2.gz ZKZCWGWIXYCVNO-UHFFFAOYSA-N -1 1 292.287 2.921 1 0 CFAFMM O=C([O-])c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1 ZINC000096922786 185130973 /nfs/dbraw/zinc/13/09/73/185130973.db2.gz QQHLULOHMMCVMA-UHFFFAOYSA-N -1 1 282.251 2.864 1 0 CFAFMM O=c1c2c[n-]c3ccccc3c-2nn1-c1ccccc1 ZINC000006116830 170176938 /nfs/dbraw/zinc/17/69/38/170176938.db2.gz QUUNMICPMYIHFS-CYBMUJFWSA-N -1 1 261.284 2.770 1 0 CFAFMM Cc1ccc2sc3c([n-]c(CN(C)C)nc3=O)c2c1 ZINC000045318365 175359419 /nfs/dbraw/zinc/35/94/19/175359419.db2.gz HBJGQSLQQKVOJA-UHFFFAOYSA-N -1 1 273.361 2.508 1 0 CFAFMM Cc1c(=O)cc([O-])c2c(O)c(-c3ccc(O)cc3)coc1-2 ZINC000006232824 170184486 /nfs/dbraw/zinc/18/44/86/170184486.db2.gz UYKUNBGTZZHHMJ-UHFFFAOYSA-N -1 1 284.267 2.885 1 0 in-vitro CFAFMM Cc1cc([O-])c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O ZINC000069482026 560078450 /nfs/dbraw/zinc/07/84/50/560078450.db2.gz NKFJZZYKNIWZFC-UHFFFAOYSA-N -1 1 284.267 2.885 1 0 biogenic,in-vitro CFAFMM CN(Cc1cc(=O)[nH][n-]1)c1ccc2ccccc2c1 ZINC000095582777 185011877 /nfs/dbraw/zinc/01/18/77/185011877.db2.gz DHZCZCJWIKJXNV-UHFFFAOYSA-N -1 1 253.305 2.905 1 0 CFAFMM Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)n[n-]c1=S ZINC000006550880 170212168 /nfs/dbraw/zinc/21/21/68/170212168.db2.gz PXLDLQPLCKANSY-QMMMGPOBSA-N -1 1 284.385 2.550 3 0 CFAFMM O=[P@]([O-])(O)Cc1cc(-c2ccc(F)cc2)ccn1 ZINC000072109634 176317317 /nfs/dbraw/zinc/31/73/17/176317317.db2.gz XXLVADCYTGEKRA-UHFFFAOYSA-N -1 1 267.196 2.565 1 0 CFAFMM O=C1Cc2ccc(O)cc2C=NC=Cc2cc([O-])ccc21 ZINC000169293581 188655834 /nfs/dbraw/zinc/65/58/34/188655834.db2.gz PHTNPJUNCWXYDO-HBDRURDRSA-N -1 1 279.295 2.926 1 0 CFAFMM CC1=Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccccc2)C1 ZINC000045286117 175353407 /nfs/dbraw/zinc/35/34/07/175353407.db2.gz ODEPXFGQOIVDAS-AAEUAGOBSA-N -1 1 270.357 2.592 1 0 CFAFMM Cc1cccc(CCc2cc(=O)oc3cc([O-])ccc23)n1 ZINC000045337072 175360935 /nfs/dbraw/zinc/36/09/35/175360935.db2.gz LDCRVNBWINORDP-UHFFFAOYSA-N -1 1 281.311 2.987 1 0 CFAFMM CN(Cc1cc(=O)[nH][n-]1)c1ccc(Br)cc1 ZINC000095580790 185010847 /nfs/dbraw/zinc/01/08/47/185010847.db2.gz QSJUUWTZKVCDJU-UHFFFAOYSA-N -1 1 282.141 2.514 1 0 CFAFMM Cc1nc2c(s1)Cc1cccc(OC[P@](=O)([O-])O)c1-2 ZINC000045387395 175372726 /nfs/dbraw/zinc/37/27/26/175372726.db2.gz DLAWXUQOWZHAQZ-UHFFFAOYSA-N -1 1 297.272 2.537 1 0 CFAFMM O=c1oc2cc([O-])ccc2cc1Cc1ccc(O)cc1 ZINC000048983245 560085133 /nfs/dbraw/zinc/08/51/33/560085133.db2.gz LFZKQNNCOZCLAK-UHFFFAOYSA-N -1 1 268.268 2.795 1 0 biogenic,in-vitro CFAFMM Cc1nn(-c2ccc(Cl)c(Cl)c2)cc1-c1nn[n-]n1 ZINC000096938404 185133356 /nfs/dbraw/zinc/13/33/56/185133356.db2.gz JTJXDLDPMDYVOB-UHFFFAOYSA-N -1 1 295.133 2.668 1 0 CFAFMM C[C@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)cc3[O-])C(=O)[C@@H]2C1 ZINC000004121808 278379489 /nfs/dbraw/zinc/37/94/89/278379489.db2.gz YEAOZNSIKNZQPW-INTQDDNPSA-N -1 1 293.750 2.971 1 0 CFAFMM O=c1cc(-c2ccc(O)cc2)oc2cc3c(c([O-])c12)OCO3 ZINC000013334825 560214498 /nfs/dbraw/zinc/21/44/98/560214498.db2.gz RNBICTMAHCPSHX-UHFFFAOYSA-N -1 1 298.250 2.600 1 0 biogenic,in-vitro CFAFMM O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1[O-] ZINC000004162314 393456850 /nfs/dbraw/zinc/45/68/50/393456850.db2.gz OQNLBSKEHVOVGI-OZVVPTBGSA-N -1 1 291.734 2.581 1 0 CFAFMM C[C@H]1CC[C@H]2C(=O)N(c3ccc(Cl)cc3[O-])C(=O)[C@@H]2C1 ZINC000100670957 300075769 /nfs/dbraw/zinc/07/57/69/300075769.db2.gz YEAOZNSIKNZQPW-JMJZKYOTSA-N -1 1 293.750 2.971 1 0 CFAFMM O=C1c2cccc([O-])c2N=CCN1Cc1ccccc1 ZINC000005461293 170101262 /nfs/dbraw/zinc/10/12/62/170101262.db2.gz UNEUWJIPUWFLKF-UHFFFAOYSA-N -1 1 266.300 2.751 1 0 CFAFMM Cc1nc2c3[nH]c4c(c3cc([O-])c2nc1C)CCCC4=O ZINC000006520268 170208802 /nfs/dbraw/zinc/20/88/02/170208802.db2.gz KFDOXOULICBWDS-UHFFFAOYSA-N -1 1 281.315 2.953 1 0 CFAFMM O=Cc1cc(C(=O)OCc2ccccc2)ccc1[O-] ZINC000040864386 174426375 /nfs/dbraw/zinc/42/63/75/174426375.db2.gz TVRJXEUSEQOGCP-UHFFFAOYSA-N -1 1 256.257 2.562 1 0 CFAFMM CC1=Cc2[nH]c(=S)[n-]c(=O)c2[C@@H](c2ccccc2)C1 ZINC000045286119 175353383 /nfs/dbraw/zinc/35/33/83/175353383.db2.gz ODEPXFGQOIVDAS-DGCLKSJQSA-N -1 1 270.357 2.592 1 0 CFAFMM Cc1cccc(OCCc2cc(=O)oc3cc([O-])ccc23)n1 ZINC000045339896 175361138 /nfs/dbraw/zinc/36/11/38/175361138.db2.gz IMMLBFMULZMZKS-UHFFFAOYSA-N -1 1 297.310 2.824 1 0 CFAFMM CC1(C)Nc2c([O-])c(C(=O)c3ccccc3)ccc2O[C@H]1O ZINC000028120350 171548063 /nfs/dbraw/zinc/54/80/63/171548063.db2.gz GUIKNCXYMXZLDB-MRXNPFEDSA-N -1 1 299.326 2.525 1 0 CFAFMM CC(C)[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](c2ccc(F)cc2)O1 ZINC000095599703 185015565 /nfs/dbraw/zinc/01/55/65/185015565.db2.gz KVLPIPIXJYFDGK-JSGCOSHPSA-N -1 1 276.311 2.941 3 0 CFAFMM Cc1nn(-c2cc(Cl)cc(Cl)c2)cc1-c1nn[n-]n1 ZINC000096938403 185132765 /nfs/dbraw/zinc/13/27/65/185132765.db2.gz JHVSFYGIQUKAQR-UHFFFAOYSA-N -1 1 295.133 2.668 1 0 CFAFMM Cn1c([C@H]2CCCN2C(=O)OC(C)(C)C)n[n-]c1=S ZINC000006550877 170212275 /nfs/dbraw/zinc/21/22/75/170212275.db2.gz PXLDLQPLCKANSY-MRVPVSSYSA-N -1 1 284.385 2.550 3 0 CFAFMM CC[C@H](C)c1occ2c(O)c(C(=O)[O-])c(=O)cc-2c1C ZINC000045506434 522066741 /nfs/dbraw/zinc/06/67/41/522066741.db2.gz HPWUXQWJZVSQOR-ZETCQYMHSA-N -1 1 276.288 2.970 1 0 CFAFMM CC(=O)n1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21 ZINC000073313614 176466671 /nfs/dbraw/zinc/46/66/71/176466671.db2.gz UDMARWABDFVZLI-SDQBBNPISA-N -1 1 286.312 2.625 1 0 CFAFMM Nc1c2ccccc2[nH]c(=O)c1-c1nc2ccccc2[n-]1 ZINC000034803962 581096685 /nfs/dbraw/zinc/09/66/85/581096685.db2.gz SQUBJXXBYMPOFW-UHFFFAOYSA-N -1 1 276.299 2.654 1 0 CFAFMM CC(C)CN1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)[O-] ZINC000073158770 176456921 /nfs/dbraw/zinc/45/69/21/176456921.db2.gz CODVNZWRCKMGAX-OAHLLOKOSA-N -1 1 272.348 2.635 1 0 CFAFMM O=C1C[C@H](c2cc(O)cc(O)c2)Oc2cc([O-])ccc21 ZINC000014806585 560226361 /nfs/dbraw/zinc/22/63/61/560226361.db2.gz OVSYWZXDPOVKQU-CQSZACIVSA-N -1 1 272.256 2.510 1 0 biogenic,in-vitro CFAFMM CCc1cc(NCc2nc3c(cccc3[O-])o2)c(=O)[nH]c1C ZINC000005887355 170150275 /nfs/dbraw/zinc/15/02/75/170150275.db2.gz FGTZYHIGSDDIAK-UHFFFAOYSA-N -1 1 299.330 2.705 1 0 CFAFMM O=C(Cc1ccc([O-])c(Cl)c1)NCc1ccccc1 ZINC000045337880 175360915 /nfs/dbraw/zinc/36/09/15/175360915.db2.gz DEUPTZFEFNDUTO-UHFFFAOYSA-N -1 1 275.735 2.905 1 0 CFAFMM O=C(Cc1ccc([O-])c(Cl)c1)NCCc1ccccc1 ZINC000045368285 175362875 /nfs/dbraw/zinc/36/28/75/175362875.db2.gz RKDFOLFWZFYJCY-UHFFFAOYSA-N -1 1 289.762 2.947 1 0 CFAFMM CC[C@@H](C)C(=O)[C@@H](C)c1oc(=O)c(C)c([O-])c1C ZINC000014594135 170638590 /nfs/dbraw/zinc/63/85/90/170638590.db2.gz IJPRHCNTDLDONG-HTQZYQBOSA-N -1 1 252.310 2.681 1 0 CFAFMM COc1cc2ccnc(C(=O)c3ccc([O-])cc3)c2cc1O ZINC000015251849 560229678 /nfs/dbraw/zinc/22/96/78/560229678.db2.gz VGRUFROCKGCCHG-UHFFFAOYSA-N -1 1 295.294 2.886 1 0 biogenic,in-vitro CFAFMM Cc1cc2[nH]c3nc(=O)[n-]c-3cc2c(C)c1Br ZINC000013824597 170600383 /nfs/dbraw/zinc/60/03/83/170600383.db2.gz YEBXOZQMALFMCP-UHFFFAOYSA-N -1 1 292.136 2.784 1 0 CFAFMM O=C([O-])c1ccc(-c2ccnc(Nc3ccncc3)n2)cc1 ZINC000029126432 171586587 /nfs/dbraw/zinc/58/65/87/171586587.db2.gz UVNOAYMKIPXECZ-UHFFFAOYSA-N -1 1 292.298 2.980 1 0 CFAFMM Cc1ccc(OC[P@](=O)([O-])O)c2c1Cc1scnc1-2 ZINC000045358902 175362434 /nfs/dbraw/zinc/36/24/34/175362434.db2.gz FTRHUXRCCTYSFE-UHFFFAOYSA-N -1 1 297.272 2.537 1 0 CFAFMM COc1cc(O)cc2cc3c(c([O-])c21)C(=O)C[C@@H](C)[C@@H]3O ZINC000045283472 175353551 /nfs/dbraw/zinc/35/35/51/175353551.db2.gz USXWNPRVDQRHME-MLXNANBUSA-N -1 1 288.299 2.516 1 0 CFAFMM COc1cc(CCC(=O)c2ccc([O-])cc2O)ccc1O ZINC000013340342 560214722 /nfs/dbraw/zinc/21/47/22/560214722.db2.gz NKLQEBAADGTJCF-UHFFFAOYSA-N -1 1 288.299 2.628 1 0 biogenic,in-vitro CFAFMM O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1[O-] ZINC000004162315 280329123 /nfs/dbraw/zinc/32/91/23/280329123.db2.gz OQNLBSKEHVOVGI-XXHBBNRNSA-N -1 1 291.734 2.581 1 0 CFAFMM CC(=O)[C@@H](C)CCCCc1cc([O-])c(C)c(=O)o1 ZINC000103291454 185825830 /nfs/dbraw/zinc/82/58/30/185825830.db2.gz GOCJYVVHNMQAMK-VIFPVBQESA-N -1 1 252.310 2.592 1 0 CFAFMM COC(=O)c1c(C)[nH]c2c1cc([O-])c1nc(C)c(C)nc21 ZINC000006520267 170209036 /nfs/dbraw/zinc/20/90/36/170209036.db2.gz OSGWWWRTYXZFIY-UHFFFAOYSA-N -1 1 285.303 2.529 1 0 CFAFMM CCCCCc1cc2cc(OC)cc([O-])c2c(=O)[nH]1 ZINC000014688945 170642311 /nfs/dbraw/zinc/64/23/11/170642311.db2.gz BRJKVEZOBBRQDJ-UHFFFAOYSA-N -1 1 261.321 2.975 1 0 CFAFMM Cc1c(=O)[n-]c(SC(C)C)nc1C(=O)c1ccccc1 ZINC000040754059 174396205 /nfs/dbraw/zinc/39/62/05/174396205.db2.gz RAHCCRIAROVFKB-UHFFFAOYSA-N -1 1 288.372 2.810 1 0 CFAFMM COc1cc([O-])cc(O)c1C(=O)CCc1ccccc1 ZINC000014652636 560223997 /nfs/dbraw/zinc/22/39/97/560223997.db2.gz FYPYWIYWMVCNCS-UHFFFAOYSA-N -1 1 272.300 2.922 1 0 biogenic,in-vitro CFAFMM Cc1cccc(C)c1N1C(=O)c2ccc([O-])cc2C1=O ZINC000006523146 170209648 /nfs/dbraw/zinc/20/96/48/170209648.db2.gz GPUARNPEQNPVEX-UHFFFAOYSA-N -1 1 267.284 2.810 1 0 CFAFMM Cc1cc(=O)n2nc(Nc3cccc(Cl)c3)[n-]c2n1 ZINC000061688088 525339827 /nfs/dbraw/zinc/33/98/27/525339827.db2.gz NCOGCSXQTYGDGZ-UHFFFAOYSA-N -1 1 275.699 2.535 1 0 CFAFMM O=C(c1ccc([O-])cc1)c1cc2ccccc2oc1=O ZINC000096916897 185130360 /nfs/dbraw/zinc/13/03/60/185130360.db2.gz WQAALHJXDQWKFI-UHFFFAOYSA-N -1 1 266.252 2.730 1 0 CFAFMM COC(=O)c1ccc(-c2cc([O-])c3c(=O)cccc-3o2)cc1 ZINC000096922787 185131451 /nfs/dbraw/zinc/13/14/51/185131451.db2.gz ZOHZBUVPIAUNKZ-UHFFFAOYSA-N -1 1 296.278 2.952 1 0 CFAFMM COC(=O)c1ccc(-c2cc(=O)c3c([O-])cccc3o2)cc1 ZINC000096922787 185131452 /nfs/dbraw/zinc/13/14/52/185131452.db2.gz ZOHZBUVPIAUNKZ-UHFFFAOYSA-N -1 1 296.278 2.952 1 0 CFAFMM Cc1sc2nc(C)n3c(=S)[n-]nc3c2c1C ZINC000040379099 174249855 /nfs/dbraw/zinc/24/98/55/174249855.db2.gz VEUXRDGBXHITOH-UHFFFAOYSA-N -1 1 250.352 2.553 1 0 CFAFMM Nc1c2ccsc2[nH]c(=O)c1-c1nc2ccccc2[n-]1 ZINC000000003008 581100685 /nfs/dbraw/zinc/10/06/85/581100685.db2.gz QFTKAOIMHAWUBL-UHFFFAOYSA-N -1 1 282.328 2.715 1 0 CFAFMM O=c1oc(-c2ccc(O)cc2)cc2cc([O-])ccc12 ZINC000006536323 170211395 /nfs/dbraw/zinc/21/13/95/170211395.db2.gz BDNZCOHHHNRYSV-UHFFFAOYSA-N -1 1 254.241 2.871 1 0 CFAFMM O=C(NCCc1ccccc1)c1ccc2cccnc2c1[O-] ZINC000040584863 174345668 /nfs/dbraw/zinc/34/56/68/174345668.db2.gz VWESFKHBVKEKJC-UHFFFAOYSA-N -1 1 292.338 2.913 1 0 CFAFMM CC1=Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccccc2)C1 ZINC000045286115 175353675 /nfs/dbraw/zinc/35/36/75/175353675.db2.gz ODEPXFGQOIVDAS-WCQYABFASA-N -1 1 270.357 2.592 1 0 CFAFMM CC1=Cc2[nH]c(=S)[n-]c(=O)c2[C@@H](c2ccccc2)C1 ZINC000045286121 175353593 /nfs/dbraw/zinc/35/35/93/175353593.db2.gz ODEPXFGQOIVDAS-YPMHNXCESA-N -1 1 270.357 2.592 1 0 CFAFMM CCc1nc2sc(C)c(C)c2c2n[n-]c(=S)n21 ZINC000040380457 174250885 /nfs/dbraw/zinc/25/08/85/174250885.db2.gz JRFXCWWDCNCZJU-UHFFFAOYSA-N -1 1 264.379 2.807 1 0 CFAFMM CCc1ccc2sc3c([n-]c(CN(C)C)nc3=O)c2c1 ZINC000045284028 175353700 /nfs/dbraw/zinc/35/37/00/175353700.db2.gz TWVUWPGFFNHEDT-UHFFFAOYSA-N -1 1 287.388 2.762 1 0 CFAFMM CN(Cc1cc(=O)[nH][n-]1)c1cccc2ccccc21 ZINC000095582959 185012740 /nfs/dbraw/zinc/01/27/40/185012740.db2.gz XNUMQCWKMNGCHW-UHFFFAOYSA-N -1 1 253.305 2.905 1 0 CFAFMM O=C(NCc1ccccc1)c1ccc2cccnc2c1[O-] ZINC000040576189 174341661 /nfs/dbraw/zinc/34/16/61/174341661.db2.gz BMYUTWKKELIBCE-UHFFFAOYSA-N -1 1 278.311 2.870 1 0 CFAFMM