smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC(C)=CC(=O)ONC(=N)c1ccc(C)cc1 ZINC000005809470 170142210 /nfs/dbraw/zinc/14/22/10/170142210.db2.gz AGTZGVBKLYJDAG-NTMALXAHSA-N 0 1 276.292 1.625 1 30 CDEFMN Cc1nc(-c2ccc(Cl)cc2)[nH]c1C(=O)N=C(N)N ZINC000040402673 174253551 /nfs/dbraw/zinc/25/35/51/174253551.db2.gz FNUHPWGRYZKZOK-UHFFFAOYSA-N 0 1 277.715 1.452 1 30 CDEFMN O[C@@]1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2 ZINC000040408401 174254066 /nfs/dbraw/zinc/25/40/66/174254066.db2.gz HHFAKCCLPZMGAB-AWEZNQCLSA-N 0 1 262.740 1.543 1 30 CDEFMN Cc1nc(-c2cccc(C)c2C)[nH]c1C(=O)N=C(N)N ZINC000040861566 174426066 /nfs/dbraw/zinc/42/60/66/174426066.db2.gz ZPTQRRCKMKKEFL-UHFFFAOYSA-N 0 1 271.324 1.416 1 30 CDEFMN COC(=O)[C@@H](C)NC1=C(O)C(=O)c2ccccc2C1=O ZINC000028529937 171563096 /nfs/dbraw/zinc/56/30/96/171563096.db2.gz WRIVYKREPHMYDN-QJFBIWCHSA-N 0 1 275.260 1.670 1 30 CDEFMN COc1ccc(C=Nn2cnc3[nH]ncc3c2=O)cc1OC ZINC000096911047 185128933 /nfs/dbraw/zinc/12/89/33/185128933.db2.gz OCMIVBYLDPDZIH-UBKPWBPPSA-N 0 1 299.290 1.019 1 30 CDEFMN CC#C[C@@](O)(C(=O)O[C@H]1CCN(C)C1)c1ccccc1 ZINC000005194586 170075381 /nfs/dbraw/zinc/07/53/81/170075381.db2.gz MWQQUDKRJVZOJN-HOCLYGCPSA-N 0 1 273.332 1.145 1 30 CDEFMN COC1=C(OC)C(=O)C(CCCCCO)=C(C)C1=O ZINC000095582243 185010917 /nfs/dbraw/zinc/01/09/17/185010917.db2.gz KNGSUKZGWKUMRK-UHFFFAOYSA-N 0 1 268.309 1.512 1 30 CDEFMN N=C(N)NN=CC(=O)Nc1ccc(Br)cc1 ZINC000095616651 185016104 /nfs/dbraw/zinc/01/61/04/185016104.db2.gz IGOOSJNMJLPRRW-WLRTZDKTSA-N 0 1 284.117 1.506 1 30 CDEFMN Cc1nn(-c2ccccc2)c2c1C(=Nc1nnc[nH]1)CO2 ZINC000071282365 176108838 /nfs/dbraw/zinc/10/88/38/176108838.db2.gz QBQNPHWHQDAUOY-GZTJUZNOSA-N 0 1 280.291 1.812 1 30 CDEFMN O=C(CCCCCCc1nc2ccncc2[nH]1)NO ZINC000096914762 185129511 /nfs/dbraw/zinc/12/95/11/185129511.db2.gz GBOVKKLSNLTCQB-UHFFFAOYSA-N 0 1 262.313 1.956 1 30 CDEFMN O=C(CCCCCCc1nc2cnccc2[nH]1)NO ZINC000096914762 185129512 /nfs/dbraw/zinc/12/95/12/185129512.db2.gz GBOVKKLSNLTCQB-UHFFFAOYSA-N 0 1 262.313 1.956 1 30 CDEFMN CC#C[C@](O)(C(=O)O[C@H]1CCCN(C)C1)C1=CC=CCC1 ZINC000005601245 170118261 /nfs/dbraw/zinc/11/82/61/170118261.db2.gz OJQQONOUYPXIHS-DOTOQJQBSA-N 0 1 289.375 1.655 1 30 CDEFMN C=CCN1C[C@H](c2nc(C)c(-c3cnn(C)c3)[nH]2)CC1=O ZINC000020601719 171266774 /nfs/dbraw/zinc/26/67/74/171266774.db2.gz RBXJZJKQNLVRAT-LLVKDONJSA-N 0 1 285.351 1.621 1 30 CDEFMN O/N=C(/Cc1ccc(O)cc1)c1ccc(O)c(O)c1O ZINC000040934226 174436679 /nfs/dbraw/zinc/43/66/79/174436679.db2.gz BWDCDROTTXGFJV-PTNGSMBKSA-N 0 1 275.260 1.930 1 30 CDEFMN O=C1CSC(NN=CCSc2ccccc2)=N1 ZINC000045290593 175353886 /nfs/dbraw/zinc/35/38/86/175353886.db2.gz GBJQJNKZQJEOHV-SDQBBNPISA-N 0 1 265.363 1.984 1 30 CDEFMN C=C(C)[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 ZINC000014825526 560226924 /nfs/dbraw/zinc/22/69/24/560226924.db2.gz MCXUZKYSWNSOMA-LLVKDONJSA-N 0 1 274.272 1.871 1 30 biogenic,in-vitro CDEFMN N#Cc1ccc[n+](CC(=O)c2ccc([O-])c(O)c2)c1 ZINC000001689515 355948116 /nfs/dbraw/zinc/94/81/16/355948116.db2.gz CTTJABAWYJCIIX-UHFFFAOYSA-O 0 1 255.253 1.140 1 30 CDEFMN O=C1Cc2ccc(-c3ccc(O)c(O)c3)cc2C(=O)N1O ZINC000040847075 174419199 /nfs/dbraw/zinc/41/91/99/174419199.db2.gz FWYXGCHLDOTXPH-UHFFFAOYSA-N 0 1 285.255 1.679 1 30 CDEFMN CN(C)C[C@@H]1CNC(=NC(=O)Nc2ccccc2)O1 ZINC000006371997 170195890 /nfs/dbraw/zinc/19/58/90/170195890.db2.gz WCTPNQRMPUQCIY-NSHDSACASA-N 0 1 262.313 1.125 1 30 CDEFMN O=C1CSC(NN=Cc2cccc(Cl)c2)=N1 ZINC000045335855 175360646 /nfs/dbraw/zinc/36/06/46/175360646.db2.gz WIFWLMOAXXFDDO-LFYBBSHMSA-N 0 1 253.714 1.893 1 30 CDEFMN N=C(N)NN=CC(=O)Nc1ccc(Br)cc1 ZINC000095616649 185016427 /nfs/dbraw/zinc/01/64/27/185016427.db2.gz IGOOSJNMJLPRRW-ACAGNQJTSA-N 0 1 284.117 1.506 1 30 CDEFMN O=C1CSC(NN=Cc2cc(Cl)ccc2O)=N1 ZINC000006240426 170184999 /nfs/dbraw/zinc/18/49/99/170184999.db2.gz CBYKZDODYSIEFB-UUILKARUSA-N 0 1 269.713 1.599 1 30 CDEFMN Cc1ccc(-c2nc(NCCO)[nH]c(=O)c2C#N)cc1 ZINC000009691972 170384501 /nfs/dbraw/zinc/38/45/01/170384501.db2.gz AJTXJWLWQLLPSN-UHFFFAOYSA-N 0 1 270.292 1.021 1 30 CDEFMN CN(CCO)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000096941836 185133816 /nfs/dbraw/zinc/13/38/16/185133816.db2.gz BUDHHNJXPSJFIP-UONOGXRCSA-N 0 1 276.336 1.055 1 30 CDEFMN CN1CCN(/C=N/N=C(\C=N\O)c2ccc(F)cc2)CC1 ZINC000008445157 170336653 /nfs/dbraw/zinc/33/66/53/170336653.db2.gz INUFOHADAFDARY-HGAGMUQNSA-N 0 1 291.330 1.266 1 30 CDEFMN COc1ccc(NN=C2C(=O)NN=C2c2ccccc2)cc1 ZINC000049524967 524380566 /nfs/dbraw/zinc/38/05/66/524380566.db2.gz XJCRPFCAMSRGLP-UHFFFAOYSA-N 0 1 294.314 1.997 1 30 CDEFMN Cc1nc(-c2ccc(C)cc2)[nH]c1C(=O)N=C(N)N ZINC000040393564 174252329 /nfs/dbraw/zinc/25/23/29/174252329.db2.gz UZPAQIFNKLEECI-UHFFFAOYSA-N 0 1 257.297 1.107 1 30 CDEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(F)c1 ZINC000103242330 185818942 /nfs/dbraw/zinc/81/89/42/185818942.db2.gz YUEGKNMSWAXVJP-STQMWFEESA-N 0 1 261.300 1.210 1 30 CDEFMN O=C(C[n+]1ccccc1Cl)c1ccc([O-])c(O)c1 ZINC000001689512 355947695 /nfs/dbraw/zinc/94/76/95/355947695.db2.gz HMCWTLHXNTYJCI-UHFFFAOYSA-O 0 1 264.688 1.922 1 30 CDEFMN C=CCN1C[C@@H](c2nc(C)c(-c3cnn(C)c3)[nH]2)CC1=O ZINC000020601718 171266822 /nfs/dbraw/zinc/26/68/22/171266822.db2.gz RBXJZJKQNLVRAT-NSHDSACASA-N 0 1 285.351 1.621 1 30 CDEFMN CC1(C)C[C@]1(C#N)NC(=O)[C@@H](N)Cc1cccs1 ZINC000049112346 520572297 /nfs/dbraw/zinc/57/22/97/520572297.db2.gz STGNLSGQGNWRDX-GXFFZTMASA-N 0 1 263.366 1.426 1 30 CDEFMN N=C(N)NN=CC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000045189241 175326373 /nfs/dbraw/zinc/32/63/73/175326373.db2.gz KTXXXAURVUMKQO-BNCCVWRVSA-N 0 1 273.218 1.113 1 30 CDEFMN COc1ccc2occ(C=Nc3nnc[nH]3)c(=O)c2c1 ZINC000096901619 185127011 /nfs/dbraw/zinc/12/70/11/185127011.db2.gz NMNSXKFAOKYIND-RZNTYIFUSA-N 0 1 270.248 1.670 1 30 CDEFMN O=C1CSC(NN=Cc2cc(F)ccc2O)=N1 ZINC000045370824 175364040 /nfs/dbraw/zinc/36/40/40/175364040.db2.gz KJZFJLLCNRUWRW-UUILKARUSA-N 0 1 253.258 1.084 1 30 CDEFMN CC1S/C(=N/c2nnc(-c3ccccc3)o2)NC1=O ZINC000006494557 170206352 /nfs/dbraw/zinc/20/63/52/170206352.db2.gz OQZPIHYCHYGSJS-ZETCQYMHSA-N 0 1 274.305 1.976 1 30 CDEFMN COC(=O)C=CC(O)=CC(=O)COC(=O)c1ccccc1 ZINC000014448883 560221571 /nfs/dbraw/zinc/22/15/71/560221571.db2.gz BNIGGIYWRUVJRF-GHYOLMRSSA-N 0 1 290.271 1.584 1 30 biogenic,in-vitro CDEFMN Cc1nc(-c2ccccc2Cl)[nH]c1C(=O)N=C(N)N ZINC000040404793 174254108 /nfs/dbraw/zinc/25/41/08/174254108.db2.gz BENZMFILMBULPI-UHFFFAOYSA-N 0 1 277.715 1.452 1 30 CDEFMN C#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH]cnc1C)C(=O)N2 ZINC000072108868 176317061 /nfs/dbraw/zinc/31/70/61/176317061.db2.gz FNJRSYMEJOVUCU-GHXNOFRVSA-N 0 1 292.298 1.783 1 30 CDEFMN CC#C[C@@](O)(C(=O)O[C@H]1CCCN(C)C1)C1=CC=CCC1 ZINC000005601263 170118192 /nfs/dbraw/zinc/11/81/92/170118192.db2.gz OJQQONOUYPXIHS-RDJZCZTQSA-N 0 1 289.375 1.655 1 30 CDEFMN CCc1nc2c(o1)C(=O)C=C(NCCN(C)C)C2=O ZINC000028563125 171563709 /nfs/dbraw/zinc/56/37/09/171563709.db2.gz RZTMZFQVLUMMIL-RIYZIHGNSA-N 0 1 263.297 1.335 1 30 CDEFMN CC#C[C@](O)(C(=O)O[C@H]1CCN(C)C1)c1ccccc1 ZINC000005194502 170075524 /nfs/dbraw/zinc/07/55/24/170075524.db2.gz MWQQUDKRJVZOJN-GOEBONIOSA-N 0 1 273.332 1.145 1 30 CDEFMN CC1(C)C[C@@]1(C#N)NC(=O)[C@@H](N)Cc1cccs1 ZINC000049112345 520544753 /nfs/dbraw/zinc/54/47/53/520544753.db2.gz STGNLSGQGNWRDX-GWCFXTLKSA-N 0 1 263.366 1.426 1 30 CDEFMN Cc1nc(-c2cc(C)cc(C)c2)[nH]c1C(=O)N=C(N)N ZINC000040392905 174252513 /nfs/dbraw/zinc/25/25/13/174252513.db2.gz IISDPSBBBWXIPG-UHFFFAOYSA-N 0 1 271.324 1.416 1 30 CDEFMN O[C@]1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2 ZINC000040408405 174254019 /nfs/dbraw/zinc/25/40/19/174254019.db2.gz HHFAKCCLPZMGAB-CQSZACIVSA-N 0 1 262.740 1.543 1 30 CDEFMN CC(=NNC(N)=S)c1[nH]c(-c2ccccc2)nc1C ZINC000071331278 176124779 /nfs/dbraw/zinc/12/47/79/176124779.db2.gz RTDUEFFGAPIOCT-RQZCQDPDSA-N 0 1 273.365 1.942 1 30 CDEFMN CN(C)C[C@H]1CNC(=NC(=O)Nc2ccccc2)O1 ZINC000006374797 170195928 /nfs/dbraw/zinc/19/59/28/170195928.db2.gz WCTPNQRMPUQCIY-LLVKDONJSA-N 0 1 262.313 1.125 1 30 CDEFMN N=C(N)NN=Cc1c(-c2ccsc2)nc2n1CCS2 ZINC000029133678 171587929 /nfs/dbraw/zinc/58/79/29/171587929.db2.gz ZOOIFJAOHBZVNM-LHHJGKSTSA-N 0 1 292.393 1.325 1 30 CDEFMN CCCCOc1ccc(C=NNC(=N)NO)cc1 ZINC000071411199 176157192 /nfs/dbraw/zinc/15/71/92/176157192.db2.gz WRBPCGXHAYGXKM-NTEUORMPSA-N 0 1 250.302 1.703 1 30 CDEFMN C=CCn1cc(C(=O)c2ccc(OC)cc2O)ccc1=O ZINC000045258986 175337162 /nfs/dbraw/zinc/33/71/62/175337162.db2.gz SODVIFBNZHRQDX-UHFFFAOYSA-N 0 1 285.299 1.980 1 30 CDEFMN C=C(C)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 ZINC000014825525 560226950 /nfs/dbraw/zinc/22/69/50/560226950.db2.gz MCXUZKYSWNSOMA-NSHDSACASA-N 0 1 274.272 1.871 1 30 biogenic,in-vitro CDEFMN CCCN1Cc2cccc3c2n(c(=O)n3CC#N)C[C@H]1C ZINC000006380302 170196342 /nfs/dbraw/zinc/19/63/42/170196342.db2.gz FAOJYYOIQSZWMA-GFCCVEGCSA-N 0 1 284.363 1.941 1 30 CDEFMN CC(=C([O-])NC(=[NH2+])NCCCc1cnc[nH]1)c1ccccc1 ZINC000040894571 174429050 /nfs/dbraw/zinc/42/90/50/174429050.db2.gz AECNWVFAWBLCAX-LBPRGKRZSA-N 0 1 299.378 1.577 1 30 CDEFMN CCOC(=O)C1=C(O)C(N2CCCC2)=C(C(=O)OCC)C1 ZINC000006002863 170167373 /nfs/dbraw/zinc/16/73/73/170167373.db2.gz XKEOTYLWAPSOPX-LLVKDONJSA-N 0 1 295.335 1.052 1 30 CDEFMN CC(C)CC1=C(c2ccc(O)cc2)C(=O)N(O)C1=O ZINC000040390796 174252371 /nfs/dbraw/zinc/25/23/71/174252371.db2.gz OVZPMQOYHUYDEQ-UHFFFAOYSA-N 0 1 261.277 1.950 1 30 CDEFMN CSc1nc(-c2ccccc2O)c(C#N)c(=O)n1C ZINC000072180276 176334750 /nfs/dbraw/zinc/33/47/50/176334750.db2.gz XFCORRIPDZWUAS-UHFFFAOYSA-N 0 1 273.317 1.746 1 30 CDEFMN N=C(N)NN=CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000045192408 175326846 /nfs/dbraw/zinc/32/68/46/175326846.db2.gz KFIOATISSOZXAZ-BNCCVWRVSA-N 0 1 273.218 1.113 1 30 CDEFMN Clc1cc(C=NNC2=NCCCN2)cc(Cl)n1 ZINC000045368157 175363284 /nfs/dbraw/zinc/36/32/84/175363284.db2.gz JXVGDWLJRXVJRT-GIDUJCDVSA-N 0 1 272.139 1.661 1 30 CDEFMN C/C(=N/NC(=S)N1CCCN(C)CC1)c1ccccn1 ZINC000038821189 174156512 /nfs/dbraw/zinc/15/65/12/174156512.db2.gz QVSKEZJLRMKXTC-VBKFSLOCSA-N 0 1 291.424 1.318 1 30 CDEFMN CC1S/C(=N/c2nnc(-c3ccccc3)o2)NC1=O ZINC000006487770 170205487 /nfs/dbraw/zinc/20/54/87/170205487.db2.gz OQZPIHYCHYGSJS-SSDOTTSWSA-N 0 1 274.305 1.976 1 30 CDEFMN N=C(N)NN=C1C[C@H](c2ccccc2)Cc2[nH]ccc21 ZINC000013474661 170553946 /nfs/dbraw/zinc/55/39/46/170553946.db2.gz WGZJIAQRMASWCJ-NUSFMGPTSA-N 0 1 267.336 1.932 1 30 CDEFMN O/N=C1/c2ccc(Cl)cc2OC[C@@H]1n1cnnc1 ZINC000040565168 174337271 /nfs/dbraw/zinc/33/72/71/174337271.db2.gz NJYAXHZDVAXJRR-PPHKCDOESA-N 0 1 264.672 1.744 1 30 CDEFMN O/N=C1/c2ccc(Cl)cc2OC[C@H]1n1cnnc1 ZINC000040565170 174337189 /nfs/dbraw/zinc/33/71/89/174337189.db2.gz NJYAXHZDVAXJRR-BJPKCCCNSA-N 0 1 264.672 1.744 1 30 CDEFMN CC#C[C@@](O)(C(=O)O[C@@H]1CCN(C)C1)c1ccccc1 ZINC000005194569 170075317 /nfs/dbraw/zinc/07/53/17/170075317.db2.gz MWQQUDKRJVZOJN-ZBFHGGJFSA-N 0 1 273.332 1.145 1 30 CDEFMN CC(C)/C=C1\N=C(Cc2ccccc2)C(=O)N(O)C1=O ZINC000038285600 174138964 /nfs/dbraw/zinc/13/89/64/174138964.db2.gz GPQCMRQJXCFYAP-WQLSENKSSA-N 0 1 272.304 1.968 1 30 CDEFMN O=C(NCCS)/C(Cc1ccc(F)cc1)=N/O ZINC000044091377 526370535 /nfs/dbraw/zinc/37/05/35/526370535.db2.gz PNAXKQULYKYSHF-GXDHUFHOSA-N 0 1 256.302 1.244 1 30 CDEFMN CC#C[C@@](O)(C(=O)O[C@@H]1CCCN(C)C1)C1=CC=CCC1 ZINC000005601262 170117970 /nfs/dbraw/zinc/11/79/70/170117970.db2.gz OJQQONOUYPXIHS-WBVHZDCISA-N 0 1 289.375 1.655 1 30 CDEFMN N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1ccccc1 ZINC000096902494 185128532 /nfs/dbraw/zinc/12/85/32/185128532.db2.gz TZVKCNNNHABFJO-MQYQWHSLSA-N 0 1 255.321 1.069 1 30 CDEFMN CCCN1Cc2cccc3c2n(c(=O)n3CC#N)C[C@@H]1C ZINC000006380300 170196383 /nfs/dbraw/zinc/19/63/83/170196383.db2.gz FAOJYYOIQSZWMA-LBPRGKRZSA-N 0 1 284.363 1.941 1 30 CDEFMN