smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O ZINC000408549624 533501904 /nfs/dbraw/zinc/50/19/04/533501904.db2.gz VWMIRKYISNNCJN-LICLKQGHSA-N 0 0 383.404 2.168 40 10 GECBRN O=C(c1ccnnc1)N1Cc2cc(N3CCOCC3)ccc2[C@@H]1c1cnco1 ZINC000096087006 136183623 /nfs/dbraw/zinc/18/36/23/136183623.db2.gz ANZXXCOIDCMZTP-LJQANCHMSA-N 0 0 377.404 2.047 40 10 GECBRN C[C@@H]1[C@H](C)NO[C@@H]1NS(=O)(=O)c1ccc(N=Nc2ccc[nH]c2=O)cc1 ZINC000104123768 570298057 /nfs/dbraw/zinc/29/80/57/570298057.db2.gz WVXJXUROWXOOES-LAOYKBPNSA-N 0 0 377.426 2.366 40 10 GECBRN Cc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000013649008 570766948 /nfs/dbraw/zinc/76/69/48/570766948.db2.gz OJYSVMCTEMMCQJ-UHFFFAOYSA-N 0 0 391.449 2.218 40 10 GECBRN COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1NC(C)=O ZINC000017333469 570945556 /nfs/dbraw/zinc/94/55/56/570945556.db2.gz TWEIYTJWZHNCLL-UHFFFAOYSA-N 0 0 377.466 2.198 40 10 GECBRN C[C@H](CC(=O)Nc1ccc(NC(=O)C[C@H](C)/N=N\C(N)=O)cc1)/N=N\C(N)=O ZINC000018128479 570950678 /nfs/dbraw/zinc/95/06/78/570950678.db2.gz CGQMNQSWTBDETI-AJDAAHBYSA-N 0 0 390.404 2.183 40 10 GECBRN COc1ccc(N2CCN(C(=S)NC(=O)C(C)(C)C)CC2)c([N+](=O)[O-])c1 ZINC000408624440 231085875 /nfs/dbraw/zinc/08/58/75/231085875.db2.gz UEEIVVIQFFKBJD-UHFFFAOYSA-N 0 0 380.470 2.173 40 10 GECBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408875219 231124201 /nfs/dbraw/zinc/12/42/01/231124201.db2.gz HMNBPWCBFRNXEG-UHFFFAOYSA-N 0 0 383.385 2.088 40 10 GECBRN CN1C(=O)/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)NC1=S ZINC000408915816 530039822 /nfs/dbraw/zinc/03/98/22/530039822.db2.gz ZKYHHDHKUHCMQG-XNTDXEJSSA-N 0 0 397.412 2.430 40 10 GECBRN O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100475982 205607667 /nfs/dbraw/zinc/60/76/67/205607667.db2.gz YWLJLOLSGKXVKE-UHFFFAOYSA-N 0 0 390.220 2.385 40 10 GECBRN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CC)C2)cc1 ZINC000224382090 206018956 /nfs/dbraw/zinc/01/89/56/206018956.db2.gz WIEMXAQNDPXMAA-QGZVFWFLSA-N 0 0 381.542 2.211 40 10 GECBRN COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)c1 ZINC000408995230 534253172 /nfs/dbraw/zinc/25/31/72/534253172.db2.gz LIOJUORXWYQTQV-UHFFFAOYSA-N 0 0 395.415 2.315 40 10 GECBRN CCOc1cc(C=C2C(=O)NC(=S)N(CC)C2=O)c(Br)cc1O ZINC000409390998 528197835 /nfs/dbraw/zinc/19/78/35/528197835.db2.gz GPXBKGGGQCNZCN-WEVVVXLNSA-N 0 0 399.266 2.200 40 10 GECBRN O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccc(O)cc1 ZINC000005214162 204119323 /nfs/dbraw/zinc/11/93/23/204119323.db2.gz VTHGARSTIHQKIO-ZSOIEALJSA-N 0 0 388.426 2.350 40 10 GECBRN C[C@@H]1[C@H](C)NO[C@@H]1NS(=O)(=O)c1ccc(NN=C2C=CC(=O)NC2=O)cc1 ZINC000104124020 205651312 /nfs/dbraw/zinc/65/13/12/205651312.db2.gz KRZMXNKHRGIJKW-WOVPFFKNSA-N 0 0 393.425 2.072 40 10 GECBRN COc1ccc(CN2CCc3c(=O)[nH]c(N4CCCC[C@H]4C)nc3C2)c(O)c1 ZINC000072347322 136168820 /nfs/dbraw/zinc/16/88/20/136168820.db2.gz MTAZUVVUWSZFOG-CQSZACIVSA-N 0 0 384.480 2.421 40 10 GECBRN CC[C@H]1SC(=S)N(CCC(=O)N2CCN(c3ccccc3)CC2)C1=O ZINC000016789967 136177860 /nfs/dbraw/zinc/17/78/60/136177860.db2.gz MIAXGIMTPLMZEU-OAHLLOKOSA-N 0 0 377.535 2.364 40 10 GECBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c(F)c2)C1=O ZINC000409125456 534226363 /nfs/dbraw/zinc/22/63/63/534226363.db2.gz AKTBENVPJGBEQO-HGLKBHAMSA-N 0 0 394.424 2.260 40 10 GECBRN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1N1CCCC1=O ZINC000022528570 570320401 /nfs/dbraw/zinc/32/04/01/570320401.db2.gz YCXNDEFMXPNSEG-UHFFFAOYSA-N 0 0 390.417 2.352 40 10 GECBRN O=C1c2ccccc2C(=O)c2c(O)c(NCCCN3CCOCC3)cc(O)c21 ZINC000031960099 570507693 /nfs/dbraw/zinc/50/76/93/570507693.db2.gz RKTZEDQWXDOHSW-UHFFFAOYSA-N 0 0 382.416 2.007 40 10 in-vivo GECBRN COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1 ZINC000409000144 533268374 /nfs/dbraw/zinc/26/83/74/533268374.db2.gz XGCXTPTVWKVJQE-PDGQHHTCSA-N 0 0 392.411 2.428 40 10 GECBRN O=C(c1ccnnc1)N1Cc2cc(N3CCOCC3)ccc2[C@H]1c1cnco1 ZINC000096087005 136183647 /nfs/dbraw/zinc/18/36/47/136183647.db2.gz ANZXXCOIDCMZTP-IBGZPJMESA-N 0 0 377.404 2.047 40 10 GECBRN COC(=O)c1cccc(-c2ccc(C=C3C(=O)NC(=S)N(C)C3=O)o2)c1C ZINC000408915152 534251154 /nfs/dbraw/zinc/25/11/54/534251154.db2.gz VLQPJNUFKKDFEH-NTEUORMPSA-N 0 0 384.413 2.298 40 10 GECBRN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NN1CCN(C)CC1 ZINC000112122083 528065313 /nfs/dbraw/zinc/06/53/13/528065313.db2.gz QJWBNTQNOCIOEV-JXAWBTAJSA-N 0 0 386.456 2.124 40 10 GECBRN CCOc1ccc(C=C2C(=O)NC(=S)N(CC)C2=O)cc1Br ZINC000409390497 528369087 /nfs/dbraw/zinc/36/90/87/528369087.db2.gz DKKBZUUUUJHIGS-JXMROGBWSA-N 0 0 383.267 2.494 40 10 GECBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(F)c3)CC2)cc1 ZINC000038594615 570424846 /nfs/dbraw/zinc/42/48/46/570424846.db2.gz BSCVEJNWVYXHEG-UHFFFAOYSA-N 0 0 380.441 2.354 40 10 GECBRN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1ccccc1)c1ccc(O)c(O)c1 ZINC000016493769 570926572 /nfs/dbraw/zinc/92/65/72/570926572.db2.gz ZODHHONVOUZENQ-UHFFFAOYSA-N 0 0 394.412 2.495 40 10 GECBRN C[C@H](NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(N2CCOCC2)cc1 ZINC000019717815 571040805 /nfs/dbraw/zinc/04/08/05/571040805.db2.gz IFLJGMWKWWZEHH-INIZCTEOSA-N 0 0 392.463 2.054 40 10 GECBRN CN(C)c1c(Br)cc([C@H]2NCCC(=O)N2)cc1Br ZINC000408736730 231108870 /nfs/dbraw/zinc/10/88/70/231108870.db2.gz GNRWIFFAXPISPW-LBPRGKRZSA-N 0 0 377.080 2.386 40 10 GECBRN COCCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000409124738 231166987 /nfs/dbraw/zinc/16/69/87/231166987.db2.gz CIRJHQHHJSJLPT-RVDMUPIBSA-N 0 0 393.421 2.114 40 10 GECBRN CCN(CC)c1ccc(CN2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)cc1 ZINC000012145288 204375288 /nfs/dbraw/zinc/37/52/88/204375288.db2.gz SVXVSXUTBHAKME-UHFFFAOYSA-N 0 0 397.523 2.011 40 10 GECBRN CCN(CC)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CC)C2)cc1 ZINC000224382143 206019666 /nfs/dbraw/zinc/01/96/66/206019666.db2.gz WIEMXAQNDPXMAA-KRWDZBQOSA-N 0 0 381.542 2.211 40 10 GECBRN CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000225420132 206048128 /nfs/dbraw/zinc/04/81/28/206048128.db2.gz OZBHAVYNZCLMKX-UHFFFAOYSA-N 0 0 387.505 2.467 40 10 GECBRN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCCO)cc1 ZINC000112124229 533431552 /nfs/dbraw/zinc/43/15/52/533431552.db2.gz YFMRZAJAQADPQH-AQTBWJFISA-N 0 0 396.403 2.210 40 10 GECBRN COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCc2ccc(F)cc2)c1 ZINC000408869771 533433876 /nfs/dbraw/zinc/43/38/76/533433876.db2.gz TZALLLUSOHHDGE-UHFFFAOYSA-N 0 0 386.404 2.328 40 10 GECBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000409243193 534170101 /nfs/dbraw/zinc/17/01/01/534170101.db2.gz QESCRSDPSQZFHH-SFQUDFHCSA-N 0 0 394.431 2.293 40 10 GECBRN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000408993159 570691514 /nfs/dbraw/zinc/69/15/14/570691514.db2.gz CLGPZCRIRIJIFU-UHFFFAOYSA-N 0 0 384.417 2.225 40 10 GECBRN C[C@H](CC(=O)Nc1ccc(NC(=O)C[C@H](C)/N=N/C(N)=O)cc1)/N=N/C(N)=O ZINC000017211898 570943613 /nfs/dbraw/zinc/94/36/13/570943613.db2.gz CGQMNQSWTBDETI-UFTFEWTDSA-N 0 0 390.404 2.183 40 10 GECBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC ZINC000096193611 531934072 /nfs/dbraw/zinc/93/40/72/531934072.db2.gz FMUJTCOUKZVIAQ-UHFFFAOYSA-N 0 0 399.266 2.161 40 10 GECBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OC(C)C ZINC000006762710 204201986 /nfs/dbraw/zinc/20/19/86/204201986.db2.gz IFDIVRBSVBXMNH-UHFFFAOYSA-N 0 0 399.266 2.159 40 10 GECBRN COC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl ZINC000069593665 205277246 /nfs/dbraw/zinc/27/72/46/205277246.db2.gz VTIILQJXSWPUGD-UHFFFAOYSA-N 0 0 390.804 2.301 40 10 GECBRN COC(=O)COc1ccc(C=C2SC(=S)NC2=O)cc1Br ZINC000409327305 533554584 /nfs/dbraw/zinc/55/45/84/533554584.db2.gz JAEFRGFQYRFQSJ-YHYXMXQVSA-N 0 0 388.264 2.490 40 10 GECBRN COc1ccc(OC)c(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000049740578 132438656 /nfs/dbraw/zinc/43/86/56/132438656.db2.gz XVUYREYGTXPXEW-UHFFFAOYSA-N 0 0 392.477 2.019 40 10 GECBRN CCN(CC)c1ccc(CNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000224470176 528299438 /nfs/dbraw/zinc/29/94/38/528299438.db2.gz PRXKLVZMUKFOQO-KDURUIRLSA-N 0 0 383.492 2.490 40 10 GECBRN O=C1N[C@@H](c2ccccc2O)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000000951762 570231088 /nfs/dbraw/zinc/23/10/88/570231088.db2.gz OTFWNMJGGXWYHG-JKIFEVAISA-N 0 0 380.322 2.496 40 10 GECBRN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c(C)c1 ZINC000408993494 570691951 /nfs/dbraw/zinc/69/19/51/570691951.db2.gz DMCOQAFTHUABOI-UHFFFAOYSA-N 0 0 397.456 2.103 40 10 GECBRN COCCCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)C(C(=O)OC)=C1C ZINC000408895810 231125880 /nfs/dbraw/zinc/12/58/80/231125880.db2.gz VVMUHUVAUQESIO-UVTDQMKNSA-N 0 0 390.392 2.313 40 10 GECBRN COCCN1C(=O)/C(=C\c2cc(Br)ccc2O)C(C(=O)OC)=C1C ZINC000006348218 531522889 /nfs/dbraw/zinc/52/28/89/531522889.db2.gz ISERVECUJWUSGX-LCYFTJDESA-N 0 0 396.237 2.474 40 10 GECBRN COc1cccc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)c1O ZINC000019567191 531576437 /nfs/dbraw/zinc/57/64/37/531576437.db2.gz XEDKHXVZFFJPMY-LLVKDONJSA-N 0 0 383.495 2.035 40 10 GECBRN CCOc1cc(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O ZINC000006387767 204176691 /nfs/dbraw/zinc/17/66/91/204176691.db2.gz LQSOQSVWZRNOKU-UHFFFAOYSA-N 0 0 399.266 2.152 40 10 GECBRN COc1ccc(N2CCN(Cc3nnnn3CCc3ccccc3)CC2)cc1 ZINC000019556592 136202313 /nfs/dbraw/zinc/20/23/13/136202313.db2.gz NKBRZLUSKZTDCU-UHFFFAOYSA-N 0 0 378.480 2.247 40 10 GECBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc(C)c1 ZINC000113834846 533717505 /nfs/dbraw/zinc/71/75/05/533717505.db2.gz LWVYJOOOMDOXQW-UHFFFAOYSA-N 0 0 382.441 2.497 40 10 GECBRN COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc3[nH]c(C)[nH+]c3c2)C1=O ZINC000408533502 534129281 /nfs/dbraw/zinc/12/92/81/534129281.db2.gz SSDPFUUDAKYMAT-JLHYYAGUSA-N 0 0 391.387 2.459 40 10 GECBRN CCCCC(=O)NC(=S)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000408622894 528087350 /nfs/dbraw/zinc/08/73/50/528087350.db2.gz QDZSMBZETJNWRI-UHFFFAOYSA-N 0 0 380.470 2.317 40 10 GECBRN CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccnn2C)C1)c1ccccc1 ZINC000257253380 206168457 /nfs/dbraw/zinc/16/84/57/206168457.db2.gz JYQUOVLMHUWCOX-OAHLLOKOSA-N 0 0 392.463 2.440 40 10 GECBRN Cc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@@H]2c1ccc(O)c(O)c1 ZINC000104279974 570300548 /nfs/dbraw/zinc/30/05/48/570300548.db2.gz PXYCICCBPSPQMK-IBGZPJMESA-N 0 0 389.415 2.354 40 10 GECBRN O=C1NC(=S)S/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000059678284 570660904 /nfs/dbraw/zinc/66/09/04/570660904.db2.gz HXTGHWPGJXULGA-RMKNXTFCSA-N 0 0 375.269 2.368 40 10 GECBRN CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000030419179 207370238 /nfs/dbraw/zinc/37/02/38/207370238.db2.gz LGENXTVPBIWULX-UHFFFAOYSA-N 0 0 394.518 2.169 40 10 GECBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000408894323 533265889 /nfs/dbraw/zinc/26/58/89/533265889.db2.gz PUBCMLRERQIGCU-WMZJFQQLSA-N 0 0 380.194 2.480 40 10 GECBRN CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000408914933 528201574 /nfs/dbraw/zinc/20/15/74/528201574.db2.gz 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