smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1[O-] ZINC000004381951 371853535 /nfs/dbraw/zinc/85/35/35/371853535.db2.gz UGZDFLLCOFLFNY-UHFFFAOYSA-N -1 1 258.233 2.553 50 5 CFBAMM O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000030836211 372400119 /nfs/dbraw/zinc/40/01/19/372400119.db2.gz MIMJVNZVMQZLPA-UHFFFAOYSA-N -1 1 276.223 2.692 50 5 CFBAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000007052515 170264309 /nfs/dbraw/zinc/26/43/09/170264309.db2.gz IPWJYJGJXXABFX-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000003898024 371824559 /nfs/dbraw/zinc/82/45/59/371824559.db2.gz GBAAWNYLSCINBH-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000168480 393448165 /nfs/dbraw/zinc/44/81/65/393448165.db2.gz AFKDMQMBJADFHR-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1ccc([N+](=O)[O-])cc1 ZINC000002536849 296502940 /nfs/dbraw/zinc/50/29/40/296502940.db2.gz FRWNAQDBODEVAL-VMPITWQZSA-N -1 1 266.303 2.924 50 5 CFBAMM O=C1O[C@@H](Nc2cc([N+](=O)[O-])ccc2[O-])c2ccccc21 ZINC000020150254 171037439 /nfs/dbraw/zinc/03/74/39/171037439.db2.gz SXABXVXSGYFOOP-CYBMUJFWSA-N -1 1 286.243 2.582 50 5 CFBAMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000000180223 275037337 /nfs/dbraw/zinc/03/73/37/275037337.db2.gz RKMMVQFCNBDFTL-UHFFFAOYSA-N -1 1 296.279 2.535 50 5 CFBAMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000004578185 371866656 /nfs/dbraw/zinc/86/66/56/371866656.db2.gz WSFYADMZISWFAB-UHFFFAOYSA-N -1 1 296.279 2.535 50 5 CFBAMM O=[N+]([O-])c1ccc([O-])c(-c2cc(C(F)(F)F)n[nH]2)c1 ZINC000004632434 371869097 /nfs/dbraw/zinc/86/90/97/371869097.db2.gz RBYXJFWRNCPAMH-UHFFFAOYSA-N -1 1 273.170 2.709 50 5 CFBAMM O=C([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O ZINC000057339831 373588423 /nfs/dbraw/zinc/58/84/23/373588423.db2.gz HBXBUWSUUCYRGC-UHFFFAOYSA-N -1 1 259.217 2.666 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1ccc([N+](=O)[O-])o1 ZINC000002573470 280362608 /nfs/dbraw/zinc/36/26/08/280362608.db2.gz XKOJFDZTGIPXLG-HWKANZROSA-N -1 1 256.264 2.517 50 5 CFBAMM Cc1nnc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1 ZINC000000068162 371521632 /nfs/dbraw/zinc/52/16/32/371521632.db2.gz ZCZOWSKEYVWAAB-UHFFFAOYSA-N -1 1 298.711 2.660 50 5 CFBAMM O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000000072654 371523432 /nfs/dbraw/zinc/52/34/32/371523432.db2.gz SCYTUPMUFNZIQE-UHFFFAOYSA-N -1 1 258.233 2.553 50 5 CFBAMM O=C1O[C@H](Nc2cc([N+](=O)[O-])ccc2[O-])c2ccccc21 ZINC000020150255 171037570 /nfs/dbraw/zinc/03/75/70/171037570.db2.gz SXABXVXSGYFOOP-ZDUSSCGKSA-N -1 1 286.243 2.582 50 5 CFBAMM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000000287857 371578295 /nfs/dbraw/zinc/57/82/95/371578295.db2.gz XFOABUFKWLDKJV-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=[N+]([O-])c1ccc(-c2cn3cccc([O-])c3n2)cc1 ZINC000005387449 170093243 /nfs/dbraw/zinc/09/32/43/170093243.db2.gz LODIORSUNBENDI-UHFFFAOYSA-N -1 1 255.233 2.615 50 5 CFBAMM COc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O ZINC000002891611 277938578 /nfs/dbraw/zinc/93/85/78/277938578.db2.gz INCZKGUBURVJJZ-WEVVVXLNSA-N -1 1 296.329 2.933 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1csc([N+](=O)[O-])c1 ZINC000048638613 650273736 /nfs/dbraw/zinc/27/37/36/650273736.db2.gz UFEYRFVXQZWZTN-KTAJNNJTSA-N -1 1 272.332 2.985 50 5 CFBAMM Cc1cccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1 ZINC000001165396 371663606 /nfs/dbraw/zinc/66/36/06/371663606.db2.gz CVRXWHRRMOXPNR-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1ccccc1[N+](=O)[O-] ZINC000018125421 296513433 /nfs/dbraw/zinc/51/34/33/296513433.db2.gz CTTRUEBEEFZQBL-YVMONPNESA-N -1 1 266.303 2.924 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1ccccc1[N+](=O)[O-] ZINC000002536850 296513490 /nfs/dbraw/zinc/51/34/90/296513490.db2.gz CTTRUEBEEFZQBL-VMPITWQZSA-N -1 1 266.303 2.924 50 5 CFBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1F ZINC000005604164 170119057 /nfs/dbraw/zinc/11/90/57/170119057.db2.gz BPDMMEPJVDJZFB-UHFFFAOYSA-N -1 1 296.279 2.535 50 5 CFBAMM Cc1cccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000003876409 371819921 /nfs/dbraw/zinc/81/99/21/371819921.db2.gz BTBZINOWXNVCEH-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1[O-] ZINC000020258786 171113878 /nfs/dbraw/zinc/11/38/78/171113878.db2.gz IEPFGMASGCKFHX-UHFFFAOYSA-N -1 1 288.259 2.561 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1ccc([N+](=O)[O-])o1 ZINC000015018466 280362624 /nfs/dbraw/zinc/36/26/24/280362624.db2.gz XKOJFDZTGIPXLG-HYXAFXHYSA-N -1 1 256.264 2.517 50 5 CFBAMM O=[N+]([O-])c1c2nc(-c3ccccc3)[nH]c2ccc1[O-] ZINC000022135287 617987276 /nfs/dbraw/zinc/98/72/76/617987276.db2.gz XECOWOGEJTZGGM-UHFFFAOYSA-N -1 1 255.233 2.844 50 5 CFBAMM CC(C)(C)OC(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000083502057 178534790 /nfs/dbraw/zinc/53/47/90/178534790.db2.gz HLGKSSMRZFWQMD-UHFFFAOYSA-N -1 1 254.242 2.647 50 5 CFBAMM COc1cccc([O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000000163688 371546775 /nfs/dbraw/zinc/54/67/75/371546775.db2.gz JKEZZWOSFSUAEE-UHFFFAOYSA-N -1 1 288.259 2.561 50 5 CFBAMM Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000001556495 371678676 /nfs/dbraw/zinc/67/86/76/371678676.db2.gz NDDLFOLLHLWLQZ-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1csc([N+](=O)[O-])c1 ZINC000048638617 373207917 /nfs/dbraw/zinc/20/79/17/373207917.db2.gz UFEYRFVXQZWZTN-ORCRQEGFSA-N -1 1 272.332 2.985 50 5 CFBAMM Cc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1 ZINC000000141488 371541125 /nfs/dbraw/zinc/54/11/25/371541125.db2.gz APJJSURYIMGNJQ-UHFFFAOYSA-N -1 1 298.711 2.660 50 5 CFBAMM Cc1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004134541 371836330 /nfs/dbraw/zinc/83/63/30/371836330.db2.gz SZBNIELWCMBOEY-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=c1c2ccccc2[nH]c([O-])c1-c1ccccc1[N+](=O)[O-] ZINC000013556684 372032644 /nfs/dbraw/zinc/03/26/44/372032644.db2.gz VBCHUGNMPRAFCZ-UHFFFAOYSA-N -1 1 282.255 2.809 50 5 CFBAMM O=c1cc(-c2ccc([N+](=O)[O-])cc2)c2c([O-])cc(O)cc2o1 ZINC000005731166 285216093 /nfs/dbraw/zinc/21/60/93/285216093.db2.gz PSRVDWLREFHUHM-UHFFFAOYSA-N -1 1 299.238 2.779 50 5 CFBAMM COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1[O-] ZINC000038536757 174144718 /nfs/dbraw/zinc/14/47/18/174144718.db2.gz HUHQPZXYXMNRGW-UHFFFAOYSA-N -1 1 288.259 2.561 50 5 CFBAMM Cc1cc(C)c2c(n1)sc1c3n[n-]c(=S)n3cnc12 ZINC000031808437 280410586 /nfs/dbraw/zinc/41/05/86/280410586.db2.gz YCIHBWVPVZEVRC-UHFFFAOYSA-N -1 1 287.373 2.793 50 5 CFBAMM O=C(CCOc1ccc([N+](=O)[O-])cc1)c1ccc([O-])cc1 ZINC000044126856 175144159 /nfs/dbraw/zinc/14/41/59/175144159.db2.gz JHFQZYLEGMKNSC-UHFFFAOYSA-N -1 1 287.271 2.952 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1ccc([N+](=O)[O-])cc1 ZINC000016991022 372124869 /nfs/dbraw/zinc/12/48/69/372124869.db2.gz FRWNAQDBODEVAL-YVMONPNESA-N -1 1 266.303 2.924 50 5 CFBAMM O=C(Nc1ccccc1)N([O-])[C@@H](C[N+](=O)[O-])c1ccco1 ZINC000000053572 371518935 /nfs/dbraw/zinc/51/89/35/371518935.db2.gz SZIMEYILPPPSNI-NSHDSACASA-N -1 1 291.263 2.521 50 5 CFBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003947361 371825990 /nfs/dbraw/zinc/82/59/90/371825990.db2.gz ACOIHAFYVPPSOZ-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=C(Nc1cc(F)ccc1[O-])c1ccc([N+](=O)[O-])cc1F ZINC000079014390 374582893 /nfs/dbraw/zinc/58/28/93/374582893.db2.gz QCZQFJUKQFRSFJ-UHFFFAOYSA-N -1 1 294.213 2.831 50 5 CFBAMM Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000000472657 371624662 /nfs/dbraw/zinc/62/46/62/371624662.db2.gz BRMWHPKATJJZBE-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1 ZINC000000141484 169551752 /nfs/dbraw/zinc/55/17/52/169551752.db2.gz WPPPZHFYRQKVFV-UHFFFAOYSA-N -1 1 298.711 2.660 50 5 CFBAMM O=[N+]([O-])c1cncc([N+](=O)[O-])c1[N-]c1ccc(Cl)cn1 ZINC000003879139 296521399 /nfs/dbraw/zinc/52/13/99/296521399.db2.gz IMAXYLOOHSKMET-UHFFFAOYSA-N -1 1 295.642 2.690 50 5 CFBAMM O=C1[N-]C(=S)SC1=Cc1cccc([N+](=O)[O-])c1 ZINC000002536851 280371793 /nfs/dbraw/zinc/37/17/93/280371793.db2.gz AVXJAQDWWJILLN-VMPITWQZSA-N -1 1 266.303 2.924 50 5 CFBAMM O=[N+]([O-])c1ccc([N-]S(=O)(=O)Cc2ccccc2)cc1 ZINC000003876492 326807964 /nfs/dbraw/zinc/80/79/64/326807964.db2.gz MKUUSIGEUBPQQH-UHFFFAOYSA-N -1 1 292.316 2.537 50 5 CFBAMM O=[N+]([O-])c1cc(CN2CCc3ccccc3C2)ccc1[O-] ZINC000004985464 619075978 /nfs/dbraw/zinc/07/59/78/619075978.db2.gz XPEPVEPMUFECDO-UHFFFAOYSA-N -1 1 284.315 2.859 50 5 CFBAMM CCOc1cc([N-]c2nc(Cl)ccc2[N+](=O)[O-])n[nH]1 ZINC000085224052 374799162 /nfs/dbraw/zinc/79/91/62/374799162.db2.gz JKSPWQPACKMUBG-UHFFFAOYSA-N -1 1 283.675 2.509 50 5 CFBAMM Cc1cccc([N-]c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000004713624 170003782 /nfs/dbraw/zinc/00/37/82/170003782.db2.gz KYBRBEVPLZNJBB-UHFFFAOYSA-N -1 1 274.236 2.950 50 5 CFBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000005150607 170070746 /nfs/dbraw/zinc/07/07/46/170070746.db2.gz YBHDHKAUAAYLDS-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM CC(C)n1cc([N-]c2nc3ccccn3c2[N+](=O)[O-])cn1 ZINC000066817715 346781688 /nfs/dbraw/zinc/78/16/88/346781688.db2.gz SOCQOXQEOCIPEM-UHFFFAOYSA-N -1 1 286.295 2.764 50 5 CFBAMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1 ZINC000000438380 371614597 /nfs/dbraw/zinc/61/45/97/371614597.db2.gz WRWMJCVKQPQKNL-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM O=[N+]([O-])c1cccc([N-]S(=O)(=O)Cc2ccccc2)c1 ZINC000000304179 371582825 /nfs/dbraw/zinc/58/28/25/371582825.db2.gz VBDDBLMMBIDCGY-UHFFFAOYSA-N -1 1 292.316 2.537 50 5 CFBAMM O=C([N-]c1ccncc1[N+](=O)[O-])c1cc(F)ccc1F ZINC000067169200 373971233 /nfs/dbraw/zinc/97/12/33/373971233.db2.gz XOBYVOYLIGDXDG-UHFFFAOYSA-N -1 1 279.202 2.520 50 5 CFBAMM O=C([O-])c1ccc(Oc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000101113511 397593085 /nfs/dbraw/zinc/59/30/85/397593085.db2.gz OZEFTTHQFPHRTD-UHFFFAOYSA-N -1 1 275.216 2.791 50 5 CFBAMM CC(C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1)=Cc1ccccc1 ZINC000009010298 393471026 /nfs/dbraw/zinc/47/10/26/393471026.db2.gz NQLCPPMQXFYLQK-UQGDGPGGSA-N -1 1 299.286 2.500 50 5 CFBAMM COc1cc(O)c2c(=O)oc3cc([O-])cc(C)c3c2c1 ZINC000005765088 277385925 /nfs/dbraw/zinc/38/59/25/277385925.db2.gz LCSDQFNUYFTXMT-UHFFFAOYSA-N -1 1 272.256 2.674 50 5 biogenic,in-vitro CFBAMM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000000102476 371531269 /nfs/dbraw/zinc/53/12/69/371531269.db2.gz UQYKPCOQQFYVTN-UHFFFAOYSA-N -1 1 296.279 2.535 50 5 CFBAMM Cc1ccc([N-]c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003880507 371822726 /nfs/dbraw/zinc/82/27/26/371822726.db2.gz JOEMCUMEOSLPFP-UHFFFAOYSA-N -1 1 274.236 2.950 50 5 CFBAMM Cc1ccc(NC(=O)Nc2ncccc2[O-])cc1[N+](=O)[O-] ZINC000005571086 170115003 /nfs/dbraw/zinc/11/50/03/170115003.db2.gz OGYZJNVIZUAYPQ-UHFFFAOYSA-N -1 1 288.263 2.648 50 5 CFBAMM Cc1nsc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000096441080 230373002 /nfs/dbraw/zinc/37/30/02/230373002.db2.gz LYNITGITNDJFGV-UHFFFAOYSA-N -1 1 298.711 2.660 50 5 CFBAMM O=C(Nc1ccccc1)N([O-])[C@H](C[N+](=O)[O-])c1ccco1 ZINC000000053573 371518132 /nfs/dbraw/zinc/51/81/32/371518132.db2.gz SZIMEYILPPPSNI-LLVKDONJSA-N -1 1 291.263 2.521 50 5 CFBAMM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000003833298 371818419 /nfs/dbraw/zinc/81/84/19/371818419.db2.gz OUBIRVCSWLHWIO-UHFFFAOYSA-N -1 1 296.279 2.535 50 5 CFBAMM O=[N+]([O-])c1ccc(CSC2=NCCS2)c([O-])c1 ZINC000005713790 170132087 /nfs/dbraw/zinc/13/20/87/170132087.db2.gz SZATXEJHNXJQMC-UHFFFAOYSA-N -1 1 270.335 2.636 50 5 CFBAMM O=C(Nc1ccncc1[O-])c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000096004594 185063439 /nfs/dbraw/zinc/06/34/39/185063439.db2.gz IULNNIMVJGCMKC-UHFFFAOYSA-N -1 1 293.666 2.601 50 5 CFBAMM Cc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004147853 371835779 /nfs/dbraw/zinc/83/57/79/371835779.db2.gz ORIAXWVUHQXKKI-UHFFFAOYSA-N -1 1 292.316 2.704 50 5 CFBAMM