smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(/C=C/c2ccc(O)cc2)cc2c1c(=O)n(C)c(=O)n2C ZINC000095598393 185382347 /nfs/dbraw/zinc/38/23/47/185382347.db2.gz MNBZDXLGIKPYIT-QPJJXVBHSA-N 0 0 311.341 1.452 1 0 DDAFRN COc1c([C@H]2CCCN2C(=O)c2ccc(=O)[nH]c2)c(C)nn1C ZINC000072234248 191079246 /nfs/dbraw/zinc/07/92/46/191079246.db2.gz RVQWNCYTXKEMRS-GFCCVEGCSA-N 0 0 316.361 1.403 1 0 DDAFRN O[C@H]1CN=C2c3ccccc3[C@@](O)(c3ccc(Cl)cc3)N2C1 ZINC000001856802 180899274 /nfs/dbraw/zinc/89/92/74/180899274.db2.gz NBNAJQIHKIWRPS-GUYCJALGSA-N 0 0 314.772 1.970 1 0 DDAFRN O=C(Nc1ncc[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O ZINC000073224382 191295792 /nfs/dbraw/zinc/29/57/92/191295792.db2.gz VSYFECVWSJTEIL-UHFFFAOYSA-N 0 0 309.329 1.172 1 0 DDAFRN CC[C@@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC ZINC000015924602 182024511 /nfs/dbraw/zinc/02/45/11/182024511.db2.gz YRNJONZVJQRSLC-OAHLLOKOSA-N 0 0 322.317 1.893 3 0 DDAFRN CN(C)C(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 ZINC000027650632 182485895 /nfs/dbraw/zinc/48/58/95/182485895.db2.gz WFUOGIXGTDYKLB-UHFFFAOYSA-N 0 0 309.329 1.687 1 0 DDAFRN Cc1cccc(N2CCN(c3cc(C)nc4nnnn43)C[C@@H]2C)c1 ZINC000004056496 134457865 /nfs/dbraw/zinc/45/78/65/134457865.db2.gz YTYSUZDZMUFJDW-AWEZNQCLSA-N 0 0 323.404 1.851 3 0 DDAFRN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1 ZINC000095589668 185382122 /nfs/dbraw/zinc/38/21/22/185382122.db2.gz MBZMRRSVLXIJLT-GFCCVEGCSA-N 0 0 323.418 1.772 1 0 DDAFRN COC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1 ZINC000103280928 185443902 /nfs/dbraw/zinc/44/39/02/185443902.db2.gz YGXJPROPDPFTNH-UHFFFAOYSA-N 0 0 320.301 1.838 1 0 DDAFRN CC(C)[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)cnc2N1 ZINC000003974337 181059819 /nfs/dbraw/zinc/05/98/19/181059819.db2.gz OWFXRSILBICBDO-SSDOTTSWSA-N 0 0 302.787 1.839 1 0 DDAFRN COCCn1c(=O)c(CCc2ccccc2)nc2cncnc21 ZINC000004238758 181086941 /nfs/dbraw/zinc/08/69/41/181086941.db2.gz NTUQADRZIWTNBY-UHFFFAOYSA-N 0 0 310.357 1.618 1 0 DDAFRN CSc1nnc(-c2cccc(NC(=S)NCCO)c2)o1 ZINC000004644924 181131546 /nfs/dbraw/zinc/13/15/46/181131546.db2.gz GPCAMALGRSWUFB-UHFFFAOYSA-N 0 0 310.404 1.737 1 0 DDAFRN COC(=O)CNC(=O)[C@@]1(C)C=CC2(CCCCC2)N1C(=O)OC ZINC000007992829 181517127 /nfs/dbraw/zinc/51/71/27/181517127.db2.gz SFHITAVSJVORNR-OAHLLOKOSA-N 0 0 324.377 1.375 1 0 DDAFRN C/C(=C\[C@@]1(C)CCC[NH2+]1)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1 ZINC000027302889 182467763 /nfs/dbraw/zinc/46/77/63/182467763.db2.gz ONMKEXWZNQYVBS-FKJMAKCZSA-N 0 0 320.389 1.025 1 0 DDAFRN CC[C@H](C)[C@H](N)C(=O)NC(=O)c1ccc2c(C)cc(=O)oc2c1 ZINC000040895286 183147296 /nfs/dbraw/zinc/14/72/96/183147296.db2.gz HIDFGIMYMMDNJY-VFZGTOFNSA-N 0 0 316.357 1.731 1 0 DDAFRN C[C@@H]1CN(C2=NC(=Cc3c[nH]c4ncccc34)C(=O)N2)CCO1 ZINC000040976483 183153636 /nfs/dbraw/zinc/15/36/36/183153636.db2.gz QRDHQVNRHFWDNG-QVASGMJFSA-N 0 0 311.345 1.110 1 0 DDAFRN CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N[C@H]1CC ZINC000061958874 184198959 /nfs/dbraw/zinc/19/89/59/184198959.db2.gz GNVWAGHLTUOBJB-LBPRGKRZSA-N 0 0 314.363 1.155 3 0 DDAFRN C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1[C@@H](O)C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)C2 ZINC000118927553 297942793 /nfs/dbraw/zinc/94/27/93/297942793.db2.gz IQWPIVUYONOUOY-OSFBZOPBSA-N 0 0 322.445 1.901 1 0 DDAFRN Cc1nc(CN2C[C@H]3CN(c4ncccn4)C[C@@H]3C2=O)cs1 ZINC000299843510 340531722 /nfs/dbraw/zinc/53/17/22/340531722.db2.gz SQQXQJNTUFUAAL-AAEUAGOBSA-N 0 0 315.402 1.336 1 0 DDAFRN CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027370 574415001 /nfs/dbraw/zinc/41/50/01/574415001.db2.gz PITVQFJBUFDJDD-PSOPSSQASA-N 0 0 317.389 1.653 1 0 endogenous,in-man DDAFRN COc1cc2c(cc1OCCCO[N+](=O)[O-])CO[C@H](C)C2=O ZINC000095564350 185380329 /nfs/dbraw/zinc/38/03/29/185380329.db2.gz TXMLHWFBAVWAGH-SECBINFHSA-N 0 0 311.290 1.774 1 0 DDAFRN COC(=O)N[C@H](c1ccccc1)[C@@]1(C(=O)OC)CCCC1=O ZINC000007992222 190629790 /nfs/dbraw/zinc/62/97/90/190629790.db2.gz HIRWYTTUEWPUBN-CZUORRHYSA-N 0 0 305.330 1.996 1 0 DDAFRN CS(=O)(=O)c1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1 ZINC000072118178 191038903 /nfs/dbraw/zinc/03/89/03/191038903.db2.gz NNGNWTVCPVJZTD-UHFFFAOYSA-N 0 0 314.370 1.865 1 0 DDAFRN COc1ccc(CCn2c(=O)c3ccccc3n(C)c2=O)cc1 ZINC000001629527 180881098 /nfs/dbraw/zinc/88/10/98/180881098.db2.gz GXEHMSZCMANLPC-UHFFFAOYSA-N 0 0 310.353 1.952 1 0 DDAFRN Cc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1 ZINC000003625134 181042174 /nfs/dbraw/zinc/04/21/74/181042174.db2.gz DSLSXSSYABXXSB-UHFFFAOYSA-N 0 0 314.393 1.928 3 0 DDAFRN O=C(NCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OC1CCCCC1 ZINC000003905727 181055829 /nfs/dbraw/zinc/05/58/29/181055829.db2.gz JHNKUIWLRMEDGB-WVKUQDAKSA-N 0 0 318.373 1.810 1 0 DDAFRN O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)NCCc1ccccc1 ZINC000004101352 181073237 /nfs/dbraw/zinc/07/32/37/181073237.db2.gz JRCKSICHGNOIBW-FSDCSDTHSA-N 0 0 324.380 1.152 1 0 DDAFRN C/C=C1\C[C@H]2[C@@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 ZINC000004217590 181085524 /nfs/dbraw/zinc/08/55/24/181085524.db2.gz UQVNRKBFAXNOGA-LWTNMJDUSA-N 0 0 304.346 1.960 1 0 in-vitro DDAFRN COCCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21 ZINC000004238616 181087020 /nfs/dbraw/zinc/08/70/20/181087020.db2.gz RHXWZUGPNJGSPW-UHFFFAOYSA-N 0 0 300.293 1.639 1 0 DDAFRN COCCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCCC[C@@H]12 ZINC000004563933 181124899 /nfs/dbraw/zinc/12/48/99/181124899.db2.gz IQMAQXANWFEWAQ-LSDHHAIUSA-N 0 0 302.374 1.541 1 0 DDAFRN CCOC(=O)N1CCC(NC(=O)c2cc3ccccn3n2)CC1 ZINC000005007154 181190014 /nfs/dbraw/zinc/19/00/14/181190014.db2.gz YLNAAFSWYCZZKP-UHFFFAOYSA-N 0 0 316.361 1.685 3 0 DDAFRN CC(=O)OC[C@H]1O[C@@H](Sc2ccccn2)C=C[C@@H]1OC(C)=O ZINC000005498748 181250132 /nfs/dbraw/zinc/25/01/32/181250132.db2.gz WEJNVQBVBINUNA-GUTXKFCHSA-N 0 0 323.370 1.950 1 0 DDAFRN COc1ccc(CN2C[C@H]3[C@@H](CC(=O)O[C@H]3C)CC2=O)cc1 ZINC000005923635 181296832 /nfs/dbraw/zinc/29/68/32/181296832.db2.gz UFCJAHNAPOXBRE-NJZAAPMLSA-N 0 0 303.358 1.995 1 0 DDAFRN CCc1c(=O)[nH]c(=O)n([C@H](C)OCCO)c1Cc1ccccc1 ZINC000006425278 181340215 /nfs/dbraw/zinc/34/02/15/181340215.db2.gz DKOATWFXOOWIHN-LBPRGKRZSA-N 0 0 318.373 1.217 1 0 DDAFRN CC(=O)[C@H]1[C@H](c2ccc(O)cc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000012377560 181752965 /nfs/dbraw/zinc/75/29/65/181752965.db2.gz RWNCLEMRFYFQSP-NHCYSSNCSA-N 0 0 318.251 1.202 1 0 DDAFRN CN1CCN(NC(=O)Nc2ccc(Br)cc2)CC1 ZINC000015934250 182025488 /nfs/dbraw/zinc/02/54/88/182025488.db2.gz ZLJVRDKEWVAJMS-UHFFFAOYSA-N 0 0 313.199 1.733 3 0 DDAFRN Cc1ccc2nc(NCCN3CCOCC3)c3nncn3c2c1 ZINC000020356890 182211237 /nfs/dbraw/zinc/21/12/37/182211237.db2.gz DFDGXZDTSRGEDQ-UHFFFAOYSA-N 0 0 312.377 1.330 1 0 DDAFRN CCCCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000038604602 183004475 /nfs/dbraw/zinc/00/44/75/183004475.db2.gz VMOXVOYAWMHYEL-UHFFFAOYSA-N 0 0 311.345 1.304 1 0 DDAFRN CCOC(=O)c1cnn(C[C@H](O)CC)c1NC(=O)NC(C)C ZINC000040403735 183061495 /nfs/dbraw/zinc/06/14/95/183061495.db2.gz HZNBZQDLEMXPDG-SNVBAGLBSA-N 0 0 312.370 1.361 1 0 DDAFRN O=C1NC(=NCc2ccco2)NC1=Cc1c[nH]c2ncccc12 ZINC000040428762 183065340 /nfs/dbraw/zinc/06/53/40/183065340.db2.gz LQRRIKFZOZBYKH-QPEQYQDCSA-N 0 0 307.313 1.772 1 0 DDAFRN CC(=O)Nc1ccc(-c2csc(NC(=O)C(N)=O)n2)cc1 ZINC000040503874 183084686 /nfs/dbraw/zinc/08/46/86/183084686.db2.gz WHLLPFDSNLPQGA-UHFFFAOYSA-N 0 0 304.331 1.192 1 0 DDAFRN COc1ccc([C@@H]2C[C@@]23NC(=O)N(C)C3=O)c(OC)c1OC ZINC000064485701 184298818 /nfs/dbraw/zinc/29/88/18/184298818.db2.gz MAEQGCMJHNGRNT-BJOHPYRUSA-N 0 0 306.318 1.120 1 0 DDAFRN CNc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1 ZINC000066079139 184387709 /nfs/dbraw/zinc/38/77/09/184387709.db2.gz LLRSKWJLJFTWMG-UHFFFAOYSA-N 0 0 302.359 1.912 1 0 DDAFRN COc1cc2c(cc1O)[C@H]1c3ccc(O)cc3OC[C@@]1(O)C2 ZINC000013379114 560215760 /nfs/dbraw/zinc/21/57/60/560215760.db2.gz RDWWRPSMRUBPHK-SJORKVTESA-N 0 0 300.310 1.918 1 0 biogenic,in-vitro DDAFRN COC(=O)[C@@]12Oc3cc(C)cc(O)c3C(=O)[C@@H]1CC=C[C@@H]2O ZINC000014613578 560223063 /nfs/dbraw/zinc/22/30/63/560223063.db2.gz SQQVLPAZXRNECF-RVIYUIFMSA-N 0 0 304.298 1.125 1 0 biogenic,in-vitro DDAFRN CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C)cc2[n+]1[O-] ZINC000096911114 185391004 /nfs/dbraw/zinc/39/10/04/185391004.db2.gz HJRNJEXTPVCHHU-UHFFFAOYSA-N 0 0 316.235 1.611 1 0 DDAFRN Nc1nc(C(=O)N2NC3=C(CCCC3)[C@@]2(O)C(F)(F)F)co1 ZINC000096938687 185392970 /nfs/dbraw/zinc/39/29/70/185392970.db2.gz REYGNXVEVDMONO-UPONEAKYSA-N 0 0 318.255 1.510 1 0 DDAFRN O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCCCC1 ZINC000000110738 190611921 /nfs/dbraw/zinc/61/19/21/190611921.db2.gz RDEGNBRMRGWRIT-IKARSPCKSA-N 0 0 302.374 1.196 1 0 DDAFRN O=C(CS(=O)(=O)c1c[nH]c2ccccc21)N1CCCCC1 ZINC000002601893 180938840 /nfs/dbraw/zinc/93/88/40/180938840.db2.gz VQRLDDHCEUZCAR-UHFFFAOYSA-N 0 0 306.387 1.954 3 0 DDAFRN NC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003264098 180997949 /nfs/dbraw/zinc/99/79/49/180997949.db2.gz FIQQIPHKDSOREA-XVKPBYJWSA-N 0 0 318.160 1.446 3 0 DDAFRN COCCn1c(=O)c(C)nc2cnc(Oc3ccccc3)nc21 ZINC000004238829 181086881 /nfs/dbraw/zinc/08/68/81/181086881.db2.gz UMPAVHGMVYMVCL-UHFFFAOYSA-N 0 0 312.329 1.934 1 0 DDAFRN COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C)c2n1 ZINC000004239055 181087124 /nfs/dbraw/zinc/08/71/24/181087124.db2.gz UOJLIRDSKCBRRJ-UHFFFAOYSA-N 0 0 321.340 1.891 1 0 DDAFRN Cc1ccn2c(c1)nc(SCC(=O)N1CCCC1)nc2=O ZINC000004503754 181116459 /nfs/dbraw/zinc/11/64/59/181116459.db2.gz LYPMDGQOZHHGEX-UHFFFAOYSA-N 0 0 304.375 1.112 3 0 DDAFRN CC(=O)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000073312083 191303190 /nfs/dbraw/zinc/30/31/90/191303190.db2.gz VQDSKPAOAABKLY-CYBMUJFWSA-N 0 0 314.382 1.505 1 0 DDAFRN Cn1c(C(=O)NCCCN2CCCC2=O)cc2sccc21 ZINC000005036423 181194754 /nfs/dbraw/zinc/19/47/54/181194754.db2.gz JEVZFECAKJZNKU-UHFFFAOYSA-N 0 0 305.403 1.982 1 0 DDAFRN COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1O ZINC000006484601 181344764 /nfs/dbraw/zinc/34/47/64/181344764.db2.gz KQNGHARGJDXHKF-CVEARBPZSA-N 0 0 318.281 1.489 1 0 in-man,metabolite DDAFRN Cc1c(NCC[NH3+])c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520416 181348685 /nfs/dbraw/zinc/34/86/85/181348685.db2.gz IHEGRMWMHRVFTC-UHFFFAOYSA-N 0 0 319.336 1.693 1 0 DDAFRN COC(=O)C1=C(C)n2nnnc2N[C@H]1c1ccc(Cl)cc1 ZINC000013123444 181831079 /nfs/dbraw/zinc/83/10/79/181831079.db2.gz PVRNZMVJASLXSP-NSHDSACASA-N 0 0 305.725 1.897 3 0 DDAFRN CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)OC2)cc1 ZINC000029478978 182567059 /nfs/dbraw/zinc/56/70/59/182567059.db2.gz BPJSCCVQEPCKGQ-UHFFFAOYSA-N 0 0 315.350 1.953 1 0 DDAFRN COC(=O)[C@H](CO)NC(=O)c1cnc2ccccc2c1Cl ZINC000040848368 183141134 /nfs/dbraw/zinc/14/11/34/183141134.db2.gz LMCICYBSRUSMQT-NSHDSACASA-N 0 0 308.721 1.152 1 0 DDAFRN Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NC[C@@H](C)O)c1 ZINC000061921627 184195585 /nfs/dbraw/zinc/19/55/85/184195585.db2.gz JCXPSPOPBHHPGA-SNVBAGLBSA-N 0 0 302.334 1.081 3 0 DDAFRN CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@@H]1CCO ZINC000061943322 184197776 /nfs/dbraw/zinc/19/77/76/184197776.db2.gz BTCMUPDPASDDRI-AWEZNQCLSA-N 0 0 313.419 1.546 3 0 DDAFRN CS(=O)(=O)c1ccc(-c2nnnn2-c2ccccc2)cc1 ZINC000066099268 184389063 /nfs/dbraw/zinc/38/90/63/184389063.db2.gz AOXIPFJSENPDOA-UHFFFAOYSA-N 0 0 300.343 1.733 1 0 DDAFRN C[C@@](O)(C(=O)N1CCN(c2ccccc2)CC1)C(F)(F)F ZINC000013804063 134516248 /nfs/dbraw/zinc/51/62/48/134516248.db2.gz LBPILVSVEUTBMN-CYBMUJFWSA-N 0 0 302.296 1.649 1 0 DDAFRN O=C1[C@@H](O)[C@H](c2ccccc2)[C@H]([C@@H](O)c2ccccc2)N1CO ZINC000095099408 560062472 /nfs/dbraw/zinc/06/24/72/560062472.db2.gz IGKMPEWKMBHEPH-NCOADZHNSA-N 0 0 313.353 1.025 1 0 biogenic,in-vitro DDAFRN C[C@@H](O)Cn1c2cccnc2n(-c2ccc3c(c2)OCO3)c1=O ZINC000169320921 197740967 /nfs/dbraw/zinc/74/09/67/197740967.db2.gz AAPCDVVKJANMRY-SNVBAGLBSA-N 0 0 313.313 1.297 1 0 DDAFRN CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@H]2[C@H]2OC(=O)[C@H](C)[C@H]21 ZINC000070454309 290894085 /nfs/dbraw/zinc/89/40/85/290894085.db2.gz SYTRJRUSWMMZLV-UWRBHNNFSA-N 0 0 306.358 1.753 1 0 biogenic,in-vitro DDAFRN O=C([C@H]1CCC(=O)N1C1CCCC1)N1CCC2(CC1)OCCO2 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CCc1cc2c(C3=NNC(=O)C3(C)C)ccc([C@H](C)O)n2n1 ZINC000043152816 183341147 /nfs/dbraw/zinc/34/11/47/183341147.db2.gz DACZVODNGIHJBK-VIFPVBQESA-N 0 0 300.362 1.810 1 0 DDAFRN Cc1nnsc1C1=NN[C@@H]2SC(c3ccc(F)cc3)=NN12 ZINC000103206397 193925041 /nfs/dbraw/zinc/92/50/41/193925041.db2.gz RVAWOLVDGDCCHP-LBPRGKRZSA-N 0 0 320.378 1.945 1 0 DDAFRN Cc1cn(C[C@H]2CN2Cc2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000066075990 184387225 /nfs/dbraw/zinc/38/72/25/184387225.db2.gz OESILDJGFGKTFF-YJJYDOSJSA-N 0 0 305.765 1.383 1 0 DDAFRN CSCCC(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488330 574416329 /nfs/dbraw/zinc/41/63/29/574416329.db2.gz CTJNCFRXSWMWLD-LLVKDONJSA-N 0 0 312.391 1.416 1 0 endogenous,in-vitro DDAFRN Cc1ccc(Cn2c3cc(C(F)(F)F)nc(N)c3[nH]c2=O)nn1 ZINC000071296982 190954269 /nfs/dbraw/zinc/95/42/69/190954269.db2.gz RVTHCZUGIYUNTN-UHFFFAOYSA-N 0 0 324.266 1.472 1 0 DDAFRN Cc1ccc([C@@H]2CNN=C2S(=O)(=O)CC2=NCCS2)cc1 ZINC000072118586 191038698 /nfs/dbraw/zinc/03/86/98/191038698.db2.gz 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