smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]cnc(O)c1C1C=CC=CC=C1 ZINC000017014289 342919380 /nfs/dbraw/zinc/91/93/80/342919380.db2.gz LQVUKFSJNUXWRE-UHFFFAOYSA-N 0 2 202.213 1.241 40 0 BDABLN COc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)cc1 ZINC000071535810 187260400 /nfs/dbraw/zinc/26/04/00/187260400.db2.gz XGSNGFRIOQVFBA-UHFFFAOYSA-N 0 2 232.239 1.638 40 0 BDABLN C[C@@H](C(=O)c1ccc(Cl)cc1)S(C)(=O)=O ZINC000054929906 259373532 /nfs/dbraw/zinc/37/35/32/259373532.db2.gz GFSJYYIQXWPUIR-ZETCQYMHSA-N 0 2 246.715 1.956 40 0 BDABLN COC(=O)C(C(C)=O)=C(O)c1ccc(C)cc1 ZINC000039167727 350333210 /nfs/dbraw/zinc/33/32/10/350333210.db2.gz ROWRTHTUTYQZNK-NSHDSACASA-N 0 2 234.251 1.556 40 0 BDABLN O=C(c1c(O)cccc1O)c1c(O)cccc1O ZINC000095627627 371309082 /nfs/dbraw/zinc/30/90/82/371309082.db2.gz ZAWLNMSXOOVKJF-UHFFFAOYSA-N 0 2 246.218 1.740 40 0 BDABLN Cc1cc(C)nc([C@]2(C)CCC[N@@H+]2CC(=O)[O-])n1 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/nfs/dbraw/zinc/78/51/59/384785159.db2.gz DMSDUUQUHYXGOM-CYBMUJFWSA-N 0 2 235.283 1.362 40 0 BDABLN O=c1cc(Cc2ccccc2)nc2[nH]cnn21 ZINC000104016624 384916592 /nfs/dbraw/zinc/91/65/92/384916592.db2.gz NOZJMXJPBGWMJW-UHFFFAOYSA-N 0 2 226.239 1.008 40 0 BDABLN O=C([O-])C1C[NH+](Cc2ccc(Cl)nc2)C1 ZINC000072203910 385057265 /nfs/dbraw/zinc/05/72/65/385057265.db2.gz QVULZMWLOGFMHE-UHFFFAOYSA-N 0 2 226.663 1.251 40 0 BDABLN O=C([O-])c1cn(Cc2cn3ccccc3[nH+]2)cn1 ZINC000096517347 385256438 /nfs/dbraw/zinc/25/64/38/385256438.db2.gz QRJGSQQPNHDGGX-UHFFFAOYSA-N 0 2 242.238 1.277 40 0 BDABLN CS(=O)(=O)c1ccc(O)c(Cl)c1 ZINC000003621184 386450993 /nfs/dbraw/zinc/45/09/93/386450993.db2.gz NKCJTSDDCIJRLT-UHFFFAOYSA-N 0 2 206.650 1.449 40 0 BDABLN Cc1cc(N2CCCCC2)nc(C(=O)[O-])[nH+]1 ZINC000211464803 388009413 /nfs/dbraw/zinc/00/94/13/388009413.db2.gz VODSUETZZAUWLA-UHFFFAOYSA-N 0 2 221.260 1.474 40 0 BDABLN CC(C)(C)c1cn2c([nH+]1)CC[C@@H](C(=O)[O-])C2 ZINC000066054777 388680297 /nfs/dbraw/zinc/68/02/97/388680297.db2.gz KCHMRYKNHDAQNF-MRVPVSSYSA-N 0 2 222.288 1.828 40 0 BDABLN CCc1nc(N2CCCC2)c(C(=O)[O-])c[nH+]1 ZINC000049469003 172015727 /nfs/dbraw/zinc/01/57/27/172015727.db2.gz WREUISHVKNBWRR-UHFFFAOYSA-N 0 2 221.260 1.337 40 0 BDABLN COc1cccc(Cn2c[nH+]c(C(=O)[O-])c2)c1 ZINC000071535809 175273525 /nfs/dbraw/zinc/27/35/25/175273525.db2.gz AMPMJKMEQXYVAL-UHFFFAOYSA-N 0 2 232.239 1.638 40 0 BDABLN Cc1cc(N2CCCC2)nc(C(=O)[O-])[nH+]1 ZINC000108273247 178112622 /nfs/dbraw/zinc/11/26/22/178112622.db2.gz KBOARWKGYVRMAR-UHFFFAOYSA-N 0 2 207.233 1.083 40 0 BDABLN Nc1ccc(S(=O)(=O)Nc2ccon2)cc1 ZINC000000157610 342677884 /nfs/dbraw/zinc/67/78/84/342677884.db2.gz GKOXIKLCHCEONU-UHFFFAOYSA-N 0 2 239.256 1.058 40 0 BDABLN CCCc1nc2[nH]c(CC)nn2c(=O)c1Cl ZINC000016972484 136275289 /nfs/dbraw/zinc/27/52/89/136275289.db2.gz NCVMKXFQIPBZBB-UHFFFAOYSA-N 0 2 240.694 1.586 40 0 BDABLN CC(=O)CC(O)=CS(=O)(=O)c1ccccc1 ZINC000100353500 187290575 /nfs/dbraw/zinc/29/05/75/187290575.db2.gz 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235.283 1.453 40 0 BDABLN CN(C)c1ccc2ccc(C(=O)[O-])cc2[nH+]1 ZINC000026507231 349306418 /nfs/dbraw/zinc/30/64/18/349306418.db2.gz NCUBRSBVNOTFJX-UHFFFAOYSA-N 0 2 216.240 1.999 40 0 BDABLN O=c1[nH]c(C(F)(F)F)nc2c1nc1n2CCC1 ZINC000016997506 183308411 /nfs/dbraw/zinc/30/84/11/183308411.db2.gz IZCBFTUTDPWGJQ-UHFFFAOYSA-N 0 2 244.176 1.497 40 0 BDABLN O=C([O-])c1[nH+]cccc1OC1CCOCC1 ZINC000068955194 384165783 /nfs/dbraw/zinc/16/57/83/384165783.db2.gz JQCZOPKBHZBNKE-UHFFFAOYSA-N 0 2 223.228 1.338 40 0 BDABLN Cc1ccc([C@H](C(=O)[O-])[NH+]2CCOCC2)s1 ZINC000041677051 386068149 /nfs/dbraw/zinc/06/81/49/386068149.db2.gz IQBYDNNONAMYNQ-SNVBAGLBSA-N 0 2 241.312 1.514 40 0 BDABLN COc1cc(C)cc2c(=O)c(C(=O)O)cn(C)c12 ZINC000064874699 388671958 /nfs/dbraw/zinc/67/19/58/388671958.db2.gz MXVYZEYXUIFHPF-UHFFFAOYSA-N 0 2 247.250 1.554 40 0 BDABLN CC[C@@H](C(=O)c1cccc(F)c1)S(C)(=O)=O ZINC000096518047 388822016 /nfs/dbraw/zinc/82/20/16/388822016.db2.gz FBSVCDXKFZYUHM-JTQLQIEISA-N 0 2 244.287 1.832 40 0 BDABLN CC(C)Nc1nc(C2CC2)[nH+]cc1C(=O)[O-] ZINC000049469449 167149964 /nfs/dbraw/zinc/14/99/64/167149964.db2.gz QQIGGJDEIXVJBN-UHFFFAOYSA-N 0 2 221.260 1.873 40 0 BDABLN CCn1c(Cn2cc[nH+]c2)ccc1C(=O)[O-] ZINC000078404692 172146757 /nfs/dbraw/zinc/14/67/57/172146757.db2.gz LZHYRKUCDWMQMO-UHFFFAOYSA-N 0 2 219.244 1.451 40 0 BDABLN CCn1ccc([C@H]2CCC[N@@H+]2CC(=O)[O-])n1 ZINC000012397289 172201020 /nfs/dbraw/zinc/20/10/20/172201020.db2.gz XLSFDDPUTFQHJM-SNVBAGLBSA-N 0 2 223.276 1.125 40 0 BDABLN CCn1ccc([C@H]2CCC[N@H+]2CC(=O)[O-])n1 ZINC000012397289 172201021 /nfs/dbraw/zinc/20/10/21/172201021.db2.gz XLSFDDPUTFQHJM-SNVBAGLBSA-N 0 2 223.276 1.125 40 0 BDABLN C[C@H](c1nccs1)[N@H+](CC(=O)[O-])C1CC1 ZINC000079421943 177054196 /nfs/dbraw/zinc/05/41/96/177054196.db2.gz QJUVLUUNSHTPKO-SSDOTTSWSA-N 0 2 226.301 1.753 40 0 BDABLN C[C@H](c1nccs1)[N@@H+](CC(=O)[O-])C1CC1 ZINC000079421943 177054197 /nfs/dbraw/zinc/05/41/97/177054197.db2.gz QJUVLUUNSHTPKO-SSDOTTSWSA-N 0 2 226.301 1.753 40 0 BDABLN Cc1cc(N2CC[C@@H](C(=O)[O-])C2)nc(C2CC2)[nH+]1 ZINC000096516968 178117606 /nfs/dbraw/zinc/11/76/06/178117606.db2.gz SIVWADSTQIYGRF-SNVBAGLBSA-N 0 2 247.298 1.573 40 0 BDABLN CCCC1=NN(c2ncccn2)C(=O)C1 ZINC000035728342 343302805 /nfs/dbraw/zinc/30/28/05/343302805.db2.gz XFRHTEDJQUWOMQ-UHFFFAOYSA-N 0 2 204.233 1.369 40 0 BDABLN O=C([O-])c1cc(Oc2cccnc2)cc[nH+]1 ZINC000036904246 343306132 /nfs/dbraw/zinc/30/61/32/343306132.db2.gz JWCRNQQMRVBLNT-UHFFFAOYSA-N 0 2 216.196 1.967 40 0 BDABLN O=C([O-])c1[nH+]cccc1OCC1CCC1 ZINC000083837930 187268766 /nfs/dbraw/zinc/26/87/66/187268766.db2.gz WIOXDRHDAVYXIQ-UHFFFAOYSA-N 0 2 207.229 1.959 40 0 BDABLN Cc1nn(C)cc1C[N@H+]1CC[C@@H](c2ccn[nH]2)C1 ZINC000072383360 187276688 /nfs/dbraw/zinc/27/66/88/187276688.db2.gz SEFPCQQQNSYGLB-LLVKDONJSA-N 0 2 245.330 1.441 40 0 BDABLN Cc1ccccc1C(O)=C1C(=O)CCC1=O ZINC000100675874 179245707 /nfs/dbraw/zinc/24/57/07/179245707.db2.gz BGIGLHZUCFLAJP-UHFFFAOYSA-N 0 2 216.236 1.726 40 0 BDABLN O=C([O-])c1cccc(NC2CCOCC2)[nH+]1 ZINC000051043110 383845630 /nfs/dbraw/zinc/84/56/30/383845630.db2.gz SOHONOIBHIVQDX-UHFFFAOYSA-N 0 2 222.244 1.371 40 0 BDABLN C[C@@](C(=O)[O-])(c1cccs1)[NH+]1CCOCC1 ZINC000070453230 384562131 /nfs/dbraw/zinc/56/21/31/384562131.db2.gz DYHAFNMVIFWRST-NSHDSACASA-N 0 2 241.312 1.380 40 0 BDABLN O=C([O-])c1cc(NCC2CCOCC2)cc[nH+]1 ZINC000098214041 384606793 /nfs/dbraw/zinc/60/67/93/384606793.db2.gz KHJVDQIILQZUBI-UHFFFAOYSA-N 0 2 236.271 1.618 40 0 BDABLN Cc1nc(N2CC[C@H](C(=O)[O-])C2)cc(C2CC2)[nH+]1 ZINC000096516899 385254914 /nfs/dbraw/zinc/25/49/14/385254914.db2.gz YRKHWBFSKJLCTF-JTQLQIEISA-N 0 2 247.298 1.573 40 0 BDABLN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1C ZINC000031892995 172010686 /nfs/dbraw/zinc/01/06/86/172010686.db2.gz OIYVVPGAWQJNIN-UHFFFAOYSA-N 0 2 204.229 1.834 40 0 BDABLN O=c1cc(-c2ccco2)nc2cc[nH]n21 ZINC000039955751 527474461 /nfs/dbraw/zinc/47/44/61/527474461.db2.gz UIZOFZOTQOWVKL-UHFFFAOYSA-N 0 2 201.185 1.283 40 0 BDABLN Cc1ccc(-n2c[nH+]cc2C(=O)[O-])cc1 ZINC000075518790 178347435 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