smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(-n2ncc3c2nc[nH]c3=O)cc1 ZINC000012528122 342853426 /nfs/dbraw/zinc/85/34/26/342853426.db2.gz PIVYCBLJCBAEQV-UHFFFAOYSA-N 0 0 227.227 0.691 50 10 BCCARN CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@@H]1COC(=O)[C@@]12C ZINC000017111196 342920804 /nfs/dbraw/zinc/92/08/04/342920804.db2.gz AJIHNNVFCAPNDV-JTRYMVSWSA-N 0 0 238.239 0.255 50 10 BCCARN CC[C@@H](CO)NC=C1SC(=S)NC1=O ZINC000106347480 398327400 /nfs/dbraw/zinc/32/74/00/398327400.db2.gz VSPLVNJXKIDXIL-HVPJABPFSA-N 0 0 232.330 0.336 50 10 BCCARN Nc1ccc(OCCN2CCOCC2)cc1 ZINC000019731839 342955009 /nfs/dbraw/zinc/95/50/09/342955009.db2.gz ZHFFNLQQANCJEQ-UHFFFAOYSA-N 0 0 222.288 0.980 50 10 BCCARN Nc1ccc(CN2C(=O)CCC2=O)cc1 ZINC000020281497 342980419 /nfs/dbraw/zinc/98/04/19/342980419.db2.gz NOQQYOLOKNTPKK-UHFFFAOYSA-N 0 0 204.229 0.918 50 10 BCCARN O=C1NC(=S)NC(=O)C1=Cc1ccsc1 ZINC000003246042 346558781 /nfs/dbraw/zinc/55/87/81/346558781.db2.gz GQJXSABKQGHKPV-UHFFFAOYSA-N 0 0 238.293 0.662 50 10 BCCARN CN(C)c1ccc([C@H]2NC(=O)NC2=O)cc1 ZINC000000175690 363206031 /nfs/dbraw/zinc/20/60/31/363206031.db2.gz HUOFPHFQDQGVOV-SECBINFHSA-N 0 0 219.244 0.633 50 10 BCCARN NC1=[NH+]C(=S)[N-][C@H](c2ccc(O)c(O)c2)N1 ZINC000034927009 181207163 /nfs/dbraw/zinc/20/71/63/181207163.db2.gz RQZKBOFZTSYNOZ-SSDOTTSWSA-N 0 0 238.272 0.098 50 10 BCCARN NC(=O)c1cnn(-c2ccc(N)cc2)c1N ZINC000012506763 181309225 /nfs/dbraw/zinc/30/92/25/181309225.db2.gz DYIIAQJYRDIZBH-UHFFFAOYSA-N 0 0 217.232 0.136 50 10 BCCARN Nc1ccc(CN2C(=O)CNC2=O)cc1 ZINC000020281501 181705530 /nfs/dbraw/zinc/70/55/30/181705530.db2.gz SGGSGUYOKGSMFE-UHFFFAOYSA-N 0 0 205.217 0.321 50 10 BCCARN N#[N+]CC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012320998 183317214 /nfs/dbraw/zinc/31/72/14/183317214.db2.gz DSAQLUIATPCBKI-UHFFFAOYSA-N 0 0 248.198 0.194 50 10 BCCARN Cn1ccc2c1nccc2-c1c[nH]c(=O)[nH]c1=O ZINC000072171731 384197790 /nfs/dbraw/zinc/19/77/90/384197790.db2.gz NQJQSYMSLFUFSM-UHFFFAOYSA-N 0 0 242.238 0.617 50 10 BCCARN CNc1nonc1[N-][N+](=O)C(C)(C)[N+](=O)[O-] ZINC000225421910 386194041 /nfs/dbraw/zinc/19/40/41/386194041.db2.gz NXHCTIIHCBOGDW-UHFFFAOYSA-N 0 0 231.192 0.610 50 10 BCCARN CO[C@H]1C=C[C@@](CNC(C)=O)(OC)O1 ZINC000034590143 386443618 /nfs/dbraw/zinc/44/36/18/386443618.db2.gz WYYSSBCWGXBDPX-RKDXNWHRSA-N 0 0 201.222 0.024 50 10 BCCARN CC(C)(C)C(=O)C(=O)C(O)(O)C(=O)C(C)(C)C ZINC000043199318 387273372 /nfs/dbraw/zinc/27/33/72/387273372.db2.gz NUJYUWKARIEWLH-UHFFFAOYSA-N 0 0 244.287 0.467 50 10 BCCARN CCOC(=O)C(/C=C/C(=O)OC)=S(C)C ZINC000044123793 170183607 /nfs/dbraw/zinc/18/36/07/170183607.db2.gz RPULHNLKYGEMBL-VOTSOKGWSA-N 0 0 232.301 0.980 50 10 BCCARN O=C(NCc1ccccc1O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000084504747 490385098 /nfs/dbraw/zinc/38/50/98/490385098.db2.gz OZKDKRVKNXBRHV-IUCAKERBSA-N 0 0 236.227 0.674 50 10 BCCARN COc1ccc(N2CCN(C=O)CC2)cc1N ZINC000049597337 536692456 /nfs/dbraw/zinc/69/24/56/536692456.db2.gz SCOMASJHKAXXFX-UHFFFAOYSA-N 0 0 235.287 0.556 50 10 BCCARN COC(OC)[C@]1(OC)C=C[C@H](OC)O1 ZINC000004994192 342755906 /nfs/dbraw/zinc/75/59/06/342755906.db2.gz GBNDEYSVQZWALX-APPZFPTMSA-N 0 0 204.222 0.507 50 10 BCCARN CN(C)c1ccc(CNc2nnnn2C)cc1 ZINC000007365459 342791265 /nfs/dbraw/zinc/79/12/65/342791265.db2.gz SIFLOMCYWFWHBI-UHFFFAOYSA-N 0 0 232.291 0.888 50 10 BCCARN C[C@@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000000125025 346499564 /nfs/dbraw/zinc/49/95/64/346499564.db2.gz CJCSPKMFHVPWAR-SNVBAGLBSA-N 0 0 211.217 0.442 50 10 investigational BCCARN NC(=O)NC(=O)CSc1nccs1 ZINC000048874163 181255707 /nfs/dbraw/zinc/25/57/07/181255707.db2.gz IESVQDLPGXXIPT-UHFFFAOYSA-N 0 0 217.275 0.430 50 10 BCCARN NC(=O)c1nnsc1Nc1ccc(N)cc1 ZINC000001417035 181314365 /nfs/dbraw/zinc/31/43/65/181314365.db2.gz UFTDAVLGXBUARY-UHFFFAOYSA-N 0 0 235.272 0.963 50 10 BCCARN CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@H]1COC(=O)[C@]12C ZINC000101025567 368405837 /nfs/dbraw/zinc/40/58/37/368405837.db2.gz AJIHNNVFCAPNDV-VZJNWSLWSA-N 0 0 238.239 0.255 50 10 BCCARN N#[N+]CC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000004763088 183317781 /nfs/dbraw/zinc/31/77/81/183317781.db2.gz GHGVDCYDUFUJIN-UHFFFAOYSA-N 0 0 243.222 0.542 50 10 BCCARN O=C1NN=CC1=CNc1ccccc1O ZINC000095921844 384407342 /nfs/dbraw/zinc/40/73/42/384407342.db2.gz CLHWGLKLWYNXJZ-ALCCZGGFSA-N 0 0 203.201 0.804 50 10 BCCARN C[C@]1(C(=O)[O-])[NH2+]CCc2cc(O)c(O)cc21 ZINC000003847274 385874431 /nfs/dbraw/zinc/87/44/31/385874431.db2.gz XHGLVMDBZZZXDP-NSHDSACASA-N 0 0 223.228 0.543 50 10 aggregator,endogenous,in-man BCCARN CN(C)c1ccc(/C=C2\NC(=O)[N-]C2=O)cc1 ZINC000013940065 487570615 /nfs/dbraw/zinc/57/06/15/487570615.db2.gz KLVRHZIOWMWJOC-YFHOEESVSA-N 0 0 231.255 0.933 50 10 BCCARN COC(=O)c1cnn2c1[nH]c(C)cc2=O ZINC000101451697 410773895 /nfs/dbraw/zinc/77/38/95/410773895.db2.gz GISGVQCKVJJCFU-UHFFFAOYSA-N 0 0 207.189 0.530 50 10 BCCARN CCOC(=O)[C@H](N)Cc1ccc(O)c(O)c1 ZINC000058124699 170274736 /nfs/dbraw/zinc/27/47/36/170274736.db2.gz NULMGOSOSZBEQL-MRVPVSSYSA-N 0 0 225.244 0.531 50 10 BCCARN CN1CCN(CC(=O)Nc2ccc(N)cc2)CC1 ZINC000022152750 173078429 /nfs/dbraw/zinc/07/84/29/173078429.db2.gz XWNSOTJCQVAZAM-UHFFFAOYSA-N 0 0 248.330 0.455 50 10 BCCARN COc1ccc(C=C2C(=O)NN=C2N)cc1 ZINC000006372885 175047845 /nfs/dbraw/zinc/04/78/45/175047845.db2.gz KZLWGPDTZXSFGZ-RMKNXTFCSA-N 0 0 217.228 0.481 50 10 BCCARN CN1C(=O)C(=Cc2ccc[nH]2)C(=O)NC1=S ZINC000001307446 644184667 /nfs/dbraw/zinc/18/46/67/644184667.db2.gz VUPNDFVRTODVFC-FNORWQNLSA-N 0 0 235.268 0.683 50 10 BCCARN CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000000286792 342682420 /nfs/dbraw/zinc/68/24/20/342682420.db2.gz BSNHWIKRKKJFPZ-UHFFFAOYSA-N 0 0 217.228 0.873 50 10 BCCARN COC(=O)[C@H](Cc1ccc(N)cc1)NC(C)=O ZINC000004899419 342754030 /nfs/dbraw/zinc/75/40/30/342754030.db2.gz DNSLMVHBZCGJNH-NSHDSACASA-N 0 0 236.271 0.489 50 10 BCCARN Nc1ccc(OCC(=O)NC2CC2)cc1 ZINC000020155141 342972610 /nfs/dbraw/zinc/97/26/10/342972610.db2.gz KNMYPKRATKJDDV-UHFFFAOYSA-N 0 0 206.245 0.926 50 10 BCCARN Nc1ccc(CN2CCCS2(=O)=O)cc1 ZINC000036809076 343324794 /nfs/dbraw/zinc/32/47/94/343324794.db2.gz OOFBSVYRDOMXGX-UHFFFAOYSA-N 0 0 226.301 0.804 50 10 BCCARN CN(C)c1ccc(C2NNC(=S)NN2)cc1 ZINC000006714163 346655436 /nfs/dbraw/zinc/65/54/36/346655436.db2.gz MYPATLFJWAOBTG-UHFFFAOYSA-N 0 0 237.332 0.649 50 10 BCCARN NC1=NN[C@H](O)[C@H]1N=Nc1ccccc1 ZINC000025557666 181338837 /nfs/dbraw/zinc/33/88/37/181338837.db2.gz QSJJEYIGPSKQQX-JQZVHJBSSA-N 0 0 205.221 0.333 50 10 BCCARN Nc1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000000052111 181721151 /nfs/dbraw/zinc/72/11/51/181721151.db2.gz WGXAEWROXXXTPJ-UHFFFAOYSA-N 0 0 236.271 0.506 50 10 BCCARN Nc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] ZINC000100999688 384661984 /nfs/dbraw/zinc/66/19/84/384661984.db2.gz LEMMUGAREOZFFY-UHFFFAOYSA-N 0 0 227.223 0.842 50 10 BCCARN Cc1cc(C)c(C=C2C(=O)NC(=S)NC2=O)[nH]1 ZINC000000111413 177855538 /nfs/dbraw/zinc/85/55/38/177855538.db2.gz UJVDMYIBTYRCBM-UHFFFAOYSA-N 0 0 249.295 0.546 50 10 BCCARN CC(C)CNC=C1C(=O)OC(C)(C)OC1=O ZINC000100361456 167002621 /nfs/dbraw/zinc/00/26/21/167002621.db2.gz OKZKRTYSJDSQQO-UHFFFAOYSA-N 0 0 227.260 0.952 50 10 BCCARN CC[C@H](C)NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006500133 171339164 /nfs/dbraw/zinc/33/91/64/171339164.db2.gz WWMRCZQACKOXEO-ZETCQYMHSA-N 0 0 239.275 0.309 50 10 BCCARN CN(C)/C=C1\C(=O)N(C)N=C1C(F)(F)F ZINC000029763414 172350717 /nfs/dbraw/zinc/35/07/17/172350717.db2.gz YROGYKLLIVQYOT-PLNGDYQASA-N 0 0 221.182 0.822 50 10 BCCARN CN(C)/C=C1/C=C(/C=C2\C=CC(=O)O2)OC1=O ZINC000031973702 172351104 /nfs/dbraw/zinc/35/11/04/172351104.db2.gz YURBPCHZFZUXLF-SOKJVCRVSA-N 0 0 233.223 0.870 50 10 BCCARN COCCNC(=O)Cc1ccc(N)cc1 ZINC000020154924 174322249 /nfs/dbraw/zinc/32/22/49/174322249.db2.gz DEGJJFIWFQLAAM-UHFFFAOYSA-N 0 0 208.261 0.574 50 10 BCCARN COc1ccc(N=NC(C(N)=O)=C(N)N)cc1 ZINC000008444209 175049788 /nfs/dbraw/zinc/04/97/88/175049788.db2.gz AFSSXZJBQUPBPV-WWHLIQMBSA-N 0 0 235.247 0.569 50 10 BCCARN CS(=O)(=O)NCc1ccc(N)cc1 ZINC000002569608 175430509 /nfs/dbraw/zinc/43/05/09/175430509.db2.gz TUAUDVGBJMBLTF-UHFFFAOYSA-N 0 0 200.263 0.318 50 10 BCCARN O=C(NCc1ccccc1O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000084504745 490385241 /nfs/dbraw/zinc/38/52/41/490385241.db2.gz OZKDKRVKNXBRHV-BDAKNGLRSA-N 0 0 236.227 0.674 50 10 BCCARN Nc1ccc(OC[C@@H](O)Cn2ccnc2)cc1 ZINC000004997853 342756354 /nfs/dbraw/zinc/75/63/54/342756354.db2.gz IPNAHQWRBPXANI-NSHDSACASA-N 0 0 233.271 0.905 50 10 BCCARN Nc1ccc(C[C@H]2NC(=O)NC2=O)cc1 ZINC000005589124 342766647 /nfs/dbraw/zinc/76/66/47/342766647.db2.gz AHJYIHQIEHOBBE-MRVPVSSYSA-N 0 0 205.217 0.019 50 10 BCCARN CCN1CCN(C(=O)Cc2ccc(N)cc2)CC1 ZINC000020185645 342975343 /nfs/dbraw/zinc/97/53/43/342975343.db2.gz FZSDTJTUOMPSNU-UHFFFAOYSA-N 0 0 247.342 0.975 50 10 BCCARN COC(=O)c1cn(-c2ccc(N)cc2)nn1 ZINC000020282846 342980439 /nfs/dbraw/zinc/98/04/39/342980439.db2.gz KRTYKWWVPCSZFP-UHFFFAOYSA-N 0 0 218.216 0.636 50 10 BCCARN CC1=NN(c2ccc(N)cc2)C(=O)[C@@H]1N ZINC000075250785 356914147 /nfs/dbraw/zinc/91/41/47/356914147.db2.gz BXLNYWYSKQRDRI-SECBINFHSA-N 0 0 204.233 0.319 50 10 BCCARN S=C1NNC2(NN1)C1CC3CC(C1)CC2C3 ZINC000008676880 183312419 /nfs/dbraw/zinc/31/24/19/183312419.db2.gz BCGXCSKERKGFBP-UHFFFAOYSA-N 0 0 238.360 0.626 50 10 BCCARN Cn1c2ccccc2c([O-])c([N+]#N)c1=O ZINC000003958404 132316057 /nfs/dbraw/zinc/31/60/57/132316057.db2.gz BKYOOZWPUZWHRF-UHFFFAOYSA-N 0 0 201.185 0.517 50 10 BCCARN NC(=O)C1CCN(c2ccc(N)cc2)CC1 ZINC000022218861 132332612 /nfs/dbraw/zinc/33/26/12/132332612.db2.gz SXFSOZCNRLOVFG-UHFFFAOYSA-N 0 0 219.288 0.971 50 10 BCCARN CC[C@@H](CO)NC(=O)Cc1ccc(N)cc1 ZINC000035598935 170836602 /nfs/dbraw/zinc/83/66/02/170836602.db2.gz CWAMRZVAWRJAJD-NSHDSACASA-N 0 0 222.288 0.698 50 10 BCCARN CNC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000035427786 173312871 /nfs/dbraw/zinc/31/28/71/173312871.db2.gz LOKCTMQEJMCPAK-UHFFFAOYSA-N 0 0 216.244 0.814 50 10 BCCARN COC(OC)[C@@]1(OC)C=C[C@@H](OC)O1 ZINC000004994189 173964116 /nfs/dbraw/zinc/96/41/16/173964116.db2.gz GBNDEYSVQZWALX-IONNQARKSA-N 0 0 204.222 0.507 50 10 BCCARN COc1ccc(N=NC(C(N)=O)=C(N)N)cc1 ZINC000008444212 175049905 /nfs/dbraw/zinc/04/99/05/175049905.db2.gz AFSSXZJBQUPBPV-AWZIEEHFSA-N 0 0 235.247 0.569 50 10 BCCARN COc1ccc(CNn2cnnc2)c(O)c1 ZINC000000522431 175113509 /nfs/dbraw/zinc/11/35/09/175113509.db2.gz QSHJOIJAULQHDE-UHFFFAOYSA-N 0 0 220.232 0.736 50 10 BCCARN C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000000020255 491083757 /nfs/dbraw/zinc/08/37/57/491083757.db2.gz CJCSPKMFHVPWAR-JTQLQIEISA-N 0 0 211.217 0.442 50 10 endogenous,fda BCCARN CC1(C)OC(=O)C(=CNC(=O)C2CC2)C(=O)O1 ZINC000001382488 342699512 /nfs/dbraw/zinc/69/95/12/342699512.db2.gz JURBVEMVHPUBDS-UHFFFAOYSA-N 0 0 239.227 0.233 50 10 BCCARN CN(C)c1ccc(CN2CCOC(=O)C2=O)cc1 ZINC000002864529 342727509 /nfs/dbraw/zinc/72/75/09/342727509.db2.gz SFJNMOHEJMSYDN-UHFFFAOYSA-N 0 0 248.282 0.638 50 10 BCCARN Cc1ccc(C=C2C(=O)NC(=S)NC2=O)o1 ZINC000000313605 345826200 /nfs/dbraw/zinc/82/62/00/345826200.db2.gz FDJITQVURLAAHX-UHFFFAOYSA-N 0 0 236.252 0.502 50 10 BCCARN CC(=O)NC(NC(C)=O)c1ccccc1O ZINC000071773042 188016442 /nfs/dbraw/zinc/01/64/42/188016442.db2.gz UZPYBWSDLSAOEJ-UHFFFAOYSA-N 0 0 222.244 0.663 50 10 BCCARN CC[C@H](CO)NC(=O)Cc1ccc(N)cc1 ZINC000035598936 383862217 /nfs/dbraw/zinc/86/22/17/383862217.db2.gz CWAMRZVAWRJAJD-LLVKDONJSA-N 0 0 222.288 0.698 50 10 BCCARN O=c1[nH]c2c([nH]1)C(=O)c1ccccc1C2=O ZINC000000502343 385102261 /nfs/dbraw/zinc/10/22/61/385102261.db2.gz NVAHNAFJSDAVNN-UHFFFAOYSA-N 0 0 214.180 0.478 50 10 BCCARN CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@@H]1COC(=O)[C@]12C ZINC000216082438 385858273 /nfs/dbraw/zinc/85/82/73/385858273.db2.gz AJIHNNVFCAPNDV-IZLWQMGWSA-N 0 0 238.239 0.255 50 10 BCCARN CC(C)NC=C1C(=O)OC(C)(C)OC1=O ZINC000100361462 167094280 /nfs/dbraw/zinc/09/42/80/167094280.db2.gz ZEPVUUJETZDSHH-UHFFFAOYSA-N 0 0 213.233 0.704 50 10 BCCARN CC1=NN(c2ccccc2)C(=O)C1=CNCCO ZINC000015990283 168135366 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