smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1 ZINC000002891653 204066612 /nfs/dbraw/zinc/06/66/12/204066612.db2.gz LYYMMLNTEGASMV-UHFFFAOYSA-N 0 1 361.697 3.098 50 10 FGCAMN CCc1ccc(N2NC(=O)/C(=C/c3cccc(Br)c3)C2=O)cc1 ZINC000004470575 204139690 /nfs/dbraw/zinc/13/96/90/204139690.db2.gz MTJXWEOXWGCSSW-WJDWOHSUSA-N 0 1 371.234 3.473 50 10 FGCAMN COc1cccc(N2C(=O)C(=CC=Cc3ccco3)C(=O)NC2=S)c1 ZINC000004460085 204140144 /nfs/dbraw/zinc/14/01/44/204140144.db2.gz MKHHXEBLYKQVOL-RNEAAXAUSA-N 0 1 354.387 3.087 50 10 FGCAMN Cc1c(C)c([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000004481931 204141502 /nfs/dbraw/zinc/14/15/02/204141502.db2.gz MNNBSSSKRURFJR-UHFFFAOYSA-N 0 1 355.306 3.061 50 10 FGCAMN CN1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O ZINC000001104698 493785244 /nfs/dbraw/zinc/78/52/44/493785244.db2.gz WHWMSLCESSXLAU-JXMROGBWSA-N 0 1 365.172 3.345 50 10 FGCAMN Cc1ccccc1N1C(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)NC1=S ZINC000006813451 493981693 /nfs/dbraw/zinc/98/16/93/493981693.db2.gz FXAHKRNIGGOJSW-BENRWUELSA-N 0 1 362.414 3.114 50 10 FGCAMN Cc1cccc(N2C(=O)C(=Cc3nc4ccccc4[nH]3)C(=O)NC2=S)c1 ZINC000006813389 493981836 /nfs/dbraw/zinc/98/18/36/493981836.db2.gz HGMMRIJTCNMYPC-RAXLEYEMSA-N 0 1 362.414 3.114 50 10 FGCAMN COc1ccc(N2CCN(Cc3cnc(N(C)C)s3)CC2(C)C)cc1 ZINC000072141905 494133377 /nfs/dbraw/zinc/13/33/77/494133377.db2.gz SXHGWMDRSUWBDA-UHFFFAOYSA-N 0 1 360.527 3.319 50 10 FGCAMN Cc1cc(C)cc(N2C(=O)/C(=C\C=C\c3ccco3)C(=O)NC2=S)c1 ZINC000015013147 494333770 /nfs/dbraw/zinc/33/37/70/494333770.db2.gz UPOKWSHLLYMEKT-JLJGJNDSSA-N 0 1 352.415 3.284 50 10 FGCAMN COc1ccc(N2CCN(CCCNc3nc4ccccc4o3)CC2)cc1 ZINC000024973657 494685115 /nfs/dbraw/zinc/68/51/15/494685115.db2.gz HKAIUZSWTAWHHO-UHFFFAOYSA-N 0 1 366.465 3.461 50 10 FGCAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(Br)cc3)C2=O)cc1 ZINC000001228184 203995224 /nfs/dbraw/zinc/99/52/24/203995224.db2.gz NLIRNWUZRHAAJR-XNTDXEJSSA-N 0 1 357.207 3.219 50 10 FGCAMN Cc1cc(-c2csc(=NC=C3C(=O)OC(C)(C)OC3=O)[nH]2)ccc1F ZINC000002543500 204043929 /nfs/dbraw/zinc/04/39/29/204043929.db2.gz PRSIMLRFBUKJSU-UHFFFAOYSA-N 0 1 362.382 3.390 50 10 FGCAMN Cc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)NC2=S)cc1 ZINC000001208432 132381124 /nfs/dbraw/zinc/38/11/24/132381124.db2.gz RPMZFZCMTZXHFQ-MHWRWJLKSA-N 0 1 361.426 3.308 50 10 FGCAMN Cc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O ZINC000002915395 132384320 /nfs/dbraw/zinc/38/43/20/132384320.db2.gz MJWKICVEQKZVSL-OQLLNIDSSA-N 0 1 356.834 3.480 50 10 FGCAMN CCOc1ccc(N=Nc2c(=O)[nH]n3c2[nH]c2c(c3=O)CCCC2)cc1 ZINC000103674823 222341257 /nfs/dbraw/zinc/34/12/57/222341257.db2.gz TUVGGOUTPMPAFJ-QZQOTICOSA-N 0 1 353.382 3.009 50 10 FGCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(F)cc3)C(=O)NC2=S)c1 ZINC000005654383 493937910 /nfs/dbraw/zinc/93/79/10/493937910.db2.gz XIUPXIHVQITCMZ-YBEGLDIGSA-N 0 1 370.405 3.056 50 10 FGCAMN CN(C)c1ccc([C@H](CNC(=O)C2CC2)N2CCc3ccccc3C2)cc1 ZINC000035349252 494075574 /nfs/dbraw/zinc/07/55/74/494075574.db2.gz ZPCMXGZVJYXJFV-QFIPXVFZSA-N 0 1 363.505 3.378 50 10 FGCAMN O=C(NC[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2[O-])C1)c1cccnc1 ZINC000012373109 494227770 /nfs/dbraw/zinc/22/77/70/494227770.db2.gz KRDZRLAKFCGOCS-CQSZACIVSA-N 0 1 359.857 3.083 50 10 FGCAMN O=C(NC[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2[O-])C1)c1cccnc1 ZINC000012373109 494227772 /nfs/dbraw/zinc/22/77/72/494227772.db2.gz KRDZRLAKFCGOCS-CQSZACIVSA-N 0 1 359.857 3.083 50 10 FGCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000015010449 494332814 /nfs/dbraw/zinc/33/28/14/494332814.db2.gz FNVRYKWVDAESJJ-GDNBJRDFSA-N 0 1 372.833 3.180 50 10 FGCAMN Cc1ccc(N2C(=O)C(=Cc3ccccc3O)C(=O)NC2=S)c(O)c1 ZINC000075260776 494713789 /nfs/dbraw/zinc/71/37/89/494713789.db2.gz NQBGCTUKNJVEAL-FMIVXFBMSA-N 0 1 354.387 3.078 50 10 FGCAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/N3CCCCC3)cc2)n1 ZINC000004548562 204145176 /nfs/dbraw/zinc/14/51/76/204145176.db2.gz GGEILFCVSZLZEN-LSDHQDQOSA-N 0 1 374.470 3.379 50 10 FGCAMN CCN(CC)C(=O)N(C)[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 ZINC000005608734 204217392 /nfs/dbraw/zinc/21/73/92/204217392.db2.gz IUDWQVQNXFHEFN-ILZDJORESA-N 0 1 368.525 3.284 50 10 FGCAMN COc1cccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1O ZINC000009805825 204381920 /nfs/dbraw/zinc/38/19/20/204381920.db2.gz QIOSEMPFZPPBFZ-UHFFFAOYSA-N 0 1 354.366 3.322 50 10 FGCAMN COc1cccc(CN2CCN(c3nsc4ccccc43)CC2)c1O ZINC000065427367 205350614 /nfs/dbraw/zinc/35/06/14/205350614.db2.gz GXYHUQWCNKQWII-UHFFFAOYSA-N 0 1 355.463 3.333 50 10 FGCAMN Cc1cccc(NC=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c1 ZINC000002892887 132384237 /nfs/dbraw/zinc/38/42/37/132384237.db2.gz UVWIVJHTJSVASJ-WJDWOHSUSA-N 0 1 351.431 3.047 50 10 FGCAMN Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000013898219 494298136 /nfs/dbraw/zinc/29/81/36/494298136.db2.gz YPKPNKHFHNAMLB-UNOMPAQXSA-N 0 1 373.412 3.339 50 10 FGCAMN COc1ccc(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1 ZINC000100316596 495064836 /nfs/dbraw/zinc/06/48/36/495064836.db2.gz QDYSIDDPNHOQJT-PTNGSMBKSA-N 0 1 352.350 3.322 50 10 FGCAMN Cc1ccc(N2NC(=O)/C(=C\c3cc4c(cc3Cl)OCO4)C2=O)c(C)c1 ZINC000211025001 496976353 /nfs/dbraw/zinc/97/63/53/496976353.db2.gz FNSXHAHAXCSJFH-AWNIVKPZSA-N 0 1 370.792 3.147 50 10 FGCAMN C[C@@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000065362188 205338622 /nfs/dbraw/zinc/33/86/22/205338622.db2.gz DELJYFPVVAHZBZ-QGZVFWFLSA-N 0 1 369.534 3.235 50 10 FGCAMN Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)o1 ZINC000001130711 132380302 /nfs/dbraw/zinc/38/03/02/132380302.db2.gz MSPCGXFXSKMKDJ-XYOKQWHBSA-N 0 1 360.822 3.381 50 10 FGCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)C(=O)NC2=S)cc1 ZINC000001195368 132380925 /nfs/dbraw/zinc/38/09/25/132380925.db2.gz SXRXSBISZPZENL-XNTDXEJSSA-N 0 1 356.834 3.480 50 10 FGCAMN Cc1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c1 ZINC000003005340 132384618 /nfs/dbraw/zinc/38/46/18/132384618.db2.gz VDHQQEWVBRHGMT-JLHYYAGUSA-N 0 1 369.421 3.186 50 10 FGCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000001204949 493789077 /nfs/dbraw/zinc/78/90/77/493789077.db2.gz XOZKCCYDKSUJOK-AUWJEWJLSA-N 0 1 371.780 3.326 50 10 FGCAMN CCn1c(C)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c1C ZINC000001126904 535963825 /nfs/dbraw/zinc/96/38/25/535963825.db2.gz MBOVJLSXWCJOCF-LFIBNONCSA-N 0 1 367.474 3.265 50 10 FGCAMN COc1ccc(O)c([C@@H](C)NCc2cc(Br)cnc2OC)c1 ZINC000851900719 731516970 /nfs/dbraw/zinc/51/69/70/731516970.db2.gz XKUPJUDRZXOOBA-SNVBAGLBSA-N 0 1 367.243 3.418 50 10 FGCAMN COc1ccc([N+](=O)[O-])cc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000103877864 206236020 /nfs/dbraw/zinc/23/60/20/206236020.db2.gz XRXDBDILUUKGAS-RVDMUPIBSA-N 0 1 352.350 3.322 50 10 FGCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1C ZINC000096234388 132223290 /nfs/dbraw/zinc/22/32/90/132223290.db2.gz OCGHQROTYRTFMV-LICLKQGHSA-N 0 1 367.474 3.090 50 10 FGCAMN CCc1cc(CN2CCN(c3ncccn3)CC2)c(O)c(C(C)(C)C)c1 ZINC000040161120 136119560 /nfs/dbraw/zinc/11/95/60/136119560.db2.gz WLEVNYITTNIXMY-UHFFFAOYSA-N 0 1 354.498 3.364 50 10 FGCAMN O=C1NC(=O)C(=Cc2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1 ZINC000001130233 493786103 /nfs/dbraw/zinc/78/61/03/493786103.db2.gz NPYVVRZNDJJJAN-UHFFFAOYSA-N 0 1 358.806 3.241 50 10 FGCAMN Cc1cccc(N2C(=O)C(=Cc3ccc([N+](=O)[O-])o3)C(=O)NC2=S)c1 ZINC000017145803 494409471 /nfs/dbraw/zinc/40/94/71/494409471.db2.gz UWRHXMWUQJIUCZ-XYOKQWHBSA-N 0 1 357.347 3.168 50 10 FGCAMN CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccc(O)c(O)c1 ZINC000009015689 204351996 /nfs/dbraw/zinc/35/19/96/204351996.db2.gz COVNNLLUWAZWMS-GOSISDBHSA-N 0 1 365.389 3.278 50 10 FGCAMN Cc1ccccc1N1CC[NH+](Cc2cc(-c3ncccn3)ccc2[O-])CC1 ZINC000064045187 205298160 /nfs/dbraw/zinc/29/81/60/205298160.db2.gz OYJKUKZCMJYYCB-UHFFFAOYSA-N 0 1 360.461 3.480 50 10 FGCAMN O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=CNCCC1=CCCCC1 ZINC000100401308 206223251 /nfs/dbraw/zinc/22/32/51/206223251.db2.gz OEVDSIXCYRWPIE-SDXDJHTJSA-N 0 1 371.481 3.319 50 10 FGCAMN O=C1NC(=O)C(=Cc2nc(-c3ccccc3Cl)n3ccccc23)C(=O)N1 ZINC000000956901 493780001 /nfs/dbraw/zinc/78/00/01/493780001.db2.gz SNZQFPZRARRASY-UHFFFAOYSA-N 0 1 366.764 3.244 50 10 FGCAMN Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cccc(Cl)c1C ZINC000001175994 493787952 /nfs/dbraw/zinc/78/79/52/493787952.db2.gz ZONXASPQOTUSMW-NTEUORMPSA-N 0 1 371.824 3.148 50 10 FGCAMN COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1 ZINC000004791570 493893537 /nfs/dbraw/zinc/89/35/37/493893537.db2.gz BLBMCQZYNKYIHZ-UHFFFAOYSA-N 0 1 368.481 3.029 50 10 FGCAMN Cc1[nH]c2ccccc2c1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000012372343 494227785 /nfs/dbraw/zinc/22/77/85/494227785.db2.gz XJXLVDHRPXFZQZ-BOPFTXTBSA-N 0 1 359.385 3.138 50 10 FGCAMN COc1cccc(-c2cc3ccc([O-])c(C[NH+]4CCOCC4)c3oc2=O)c1 ZINC000013724141 494295524 /nfs/dbraw/zinc/29/55/24/494295524.db2.gz XUPPTJIDULLHJY-UHFFFAOYSA-N 0 1 367.401 3.006 50 10 FGCAMN COc1ccc(NC(C)=O)cc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016045271 494375983 /nfs/dbraw/zinc/37/59/83/494375983.db2.gz SHDNBPXHRLWIQG-SFQUDFHCSA-N 0 1 364.405 3.372 50 10 FGCAMN COc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000027501192 494870006 /nfs/dbraw/zinc/87/00/06/494870006.db2.gz IVKGIFKEHNLJNF-ZSOIEALJSA-N 0 1 372.808 3.127 50 10 FGCAMN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000001051348 493783750 /nfs/dbraw/zinc/78/37/50/493783750.db2.gz CDAUHYBICPTJAY-UHFFFAOYSA-N 0 1 355.306 3.061 50 10 FGCAMN COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3O)[C@@H](C)C(=O)[C@H]2C)c1O ZINC000053253851 494109956 /nfs/dbraw/zinc/10/99/56/494109956.db2.gz LWFFAIDGWKLELR-KZBLUPIWSA-N 0 1 371.433 3.342 50 10 FGCAMN CCCN(Cc1ccccc1O)C(=O)Nc1cnn(-c2ccncc2)c1 ZINC000078974937 494386630 /nfs/dbraw/zinc/38/66/30/494386630.db2.gz NWXVEDDUTYEWSK-UHFFFAOYSA-N 0 1 351.410 3.417 50 10 FGCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)[nH]1 ZINC000000634717 526091188 /nfs/dbraw/zinc/09/11/88/526091188.db2.gz SMGLVRMRUNCMGK-CXUHLZMHSA-N 0 1 353.447 3.080 50 10 FGCAMN O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1cccs1 ZINC000001412519 204005225 /nfs/dbraw/zinc/00/52/25/204005225.db2.gz JZDIZTKTGTWYCA-XYOKQWHBSA-N 0 1 364.448 3.433 50 10 FGCAMN C[C@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000065362187 205337989 /nfs/dbraw/zinc/33/79/89/205337989.db2.gz DELJYFPVVAHZBZ-KRWDZBQOSA-N 0 1 369.534 3.235 50 10 FGCAMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/C=C/c1ccco1 ZINC000001197725 132252326 /nfs/dbraw/zinc/25/23/26/132252326.db2.gz ORVGTRYOUVKRBF-BOAPOFAJSA-N 0 1 358.806 3.321 50 10 FGCAMN O=S(=O)(Nc1nccs1)c1ccc(NCc2ccccc2O)cc1 ZINC000000793991 493772851 /nfs/dbraw/zinc/77/28/51/493772851.db2.gz QZMVRYKARIARSL-UHFFFAOYSA-N 0 1 361.448 3.262 50 10 FGCAMN CCCCCCOC(=O)c1cc2cc(OC)c(O)c(O)c2c(=O)c(O)c1 ZINC000098052698 495051474 /nfs/dbraw/zinc/05/14/74/495051474.db2.gz UBQFTTUFRSSOHE-UHFFFAOYSA-N 0 1 362.378 3.063 50 10 in-vitro FGCAMN Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 ZINC000002997374 493828385 /nfs/dbraw/zinc/82/83/85/493828385.db2.gz QCQXOITVFPKAFQ-UHFFFAOYSA-N 0 1 366.373 3.043 50 10 FGCAMN Oc1ccccc1CN1CCN(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000019361837 494443662 /nfs/dbraw/zinc/44/36/62/494443662.db2.gz JVFRFFOOSNRDIS-UHFFFAOYSA-N 0 1 374.484 3.403 50 10 FGCAMN CN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O ZINC000005061823 695545608 /nfs/dbraw/zinc/54/56/08/695545608.db2.gz CKRGQCVSRAIKTA-XFFZJAGNSA-N 0 1 365.172 3.345 50 10 FGCAMN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)N=c1cccc(C)[nH]1 ZINC000100423372 209213092 /nfs/dbraw/zinc/21/30/92/209213092.db2.gz KIVDVIDRAARRMX-RGEXLXHISA-N 0 1 364.405 3.042 50 10 FGCAMN CCN(CC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O ZINC000010433985 207300886 /nfs/dbraw/zinc/30/08/86/207300886.db2.gz SIIUYAVYSWCVCY-INIZCTEOSA-N 0 1 357.479 3.473 50 10 FGCAMN Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001195975 132380936 /nfs/dbraw/zinc/38/09/36/132380936.db2.gz GDFLBBSMJWDIQR-XNTDXEJSSA-N 0 1 356.834 3.480 50 10 FGCAMN 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