smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c1[O-] ZINC000008867934 553170755 /nfs/dbraw/zinc/17/07/55/553170755.db2.gz NKDHDPSFJYFXGY-HZTMJRFTSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000009510756 553276183 /nfs/dbraw/zinc/27/61/83/553276183.db2.gz PICRDHODHPRNLG-XHHBKWMTSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000009510757 553276191 /nfs/dbraw/zinc/27/61/91/553276191.db2.gz PICRDHODHPRNLG-RGYUWNBKSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])cc1 ZINC000013557181 553471330 /nfs/dbraw/zinc/47/13/30/553471330.db2.gz PICRDHODHPRNLG-MNGFJMBLSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c1[O-] ZINC000015276182 553530327 /nfs/dbraw/zinc/53/03/27/553530327.db2.gz NKDHDPSFJYFXGY-OODISRMCSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000101727922 554832999 /nfs/dbraw/zinc/83/29/99/554832999.db2.gz QWSRYZQHIQAKSY-YVLHZVERSA-N -1 3 572.402 3.482 40 10 KGCBHM COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])cc1 ZINC000102781627 555066201 /nfs/dbraw/zinc/06/62/01/555066201.db2.gz PICRDHODHPRNLG-ZTVFFDQVSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000102781629 555066322 /nfs/dbraw/zinc/06/63/22/555066322.db2.gz PICRDHODHPRNLG-VYUAFQCHSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102781630 555066298 /nfs/dbraw/zinc/06/62/98/555066298.db2.gz PICRDHODHPRNLG-IKOOFXLXSA-N -1 3 511.534 3.398 40 10 KGCBHM COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102781632 555066358 /nfs/dbraw/zinc/06/63/58/555066358.db2.gz PICRDHODHPRNLG-RTAAPDIRSA-N -1 3 511.534 3.398 40 10 KGCBHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499792 571406346 /nfs/dbraw/zinc/40/63/46/571406346.db2.gz ISHIRFLFBMQLCR-VLOXRPPESA-N -1 3 619.481 3.183 40 10 KGCBHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499796 571406244 /nfs/dbraw/zinc/40/62/44/571406244.db2.gz ISHIRFLFBMQLCR-WLJFKGHSSA-N -1 3 619.481 3.183 40 10 KGCBHM CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4[O-])C[C@H]3C(=O)NC[C@H]1O2 ZINC000253397629 572284241 /nfs/dbraw/zinc/28/42/41/572284241.db2.gz FVKDXOWFSLCDMK-PTSPBZQHSA-N -1 3 592.737 3.086 40 10 KGCBHM O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2cc(-c3ccccc3)ccc2C(=O)N2CCN(Cc3ccccc3[O-])C[C@@H]12 ZINC000253398007 572284433 /nfs/dbraw/zinc/28/44/33/572284433.db2.gz GJWCTFZAYMRNNQ-CJAQZQCDSA-N -1 3 571.674 3.193 40 10 KGCBHM O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1[O-])CC2=O)N1CCOCC1 ZINC000253398842 572284451 /nfs/dbraw/zinc/28/44/51/572284451.db2.gz HQXHWKZZXKXLML-YENFZODQSA-N -1 3 519.642 3.057 40 10 KGCBHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C ZINC000408526275 572157099 /nfs/dbraw/zinc/15/70/99/572157099.db2.gz AOZLXWARIRPWKN-CYVLTUHYSA-N -1 3 538.450 3.110 40 10 KGCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000408528787 572165401 /nfs/dbraw/zinc/16/54/01/572165401.db2.gz FIVOBSHKPVSGBR-YVLHZVERSA-N -1 3 551.362 3.424 40 10 KGCBHM COc1cc(-n2[n-]c(C)c(C=Nc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)c2=O)ccc1Cl ZINC000408529931 572169767 /nfs/dbraw/zinc/16/97/67/572169767.db2.gz IHBPJLIWHQMKCR-SDXDJHTJSA-N -1 3 524.025 3.009 40 10 KGCBHM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C ZINC000408530065 572170613 /nfs/dbraw/zinc/17/06/13/572170613.db2.gz KYZFBGCRKILEIJ-CYVLTUHYSA-N -1 3 552.477 3.418 40 10 KGCBHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C ZINC000408530473 572171707 /nfs/dbraw/zinc/17/17/07/572171707.db2.gz LYEHPOVBQDICIV-JXAWBTAJSA-N -1 3 572.407 3.037 40 10 KGCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)SC2=S)c(Cl)c1 ZINC000408531173 572175052 /nfs/dbraw/zinc/17/50/52/572175052.db2.gz MKJJTTMCCHRCLP-IUXPMGMMSA-N -1 3 517.976 3.293 40 10 KGCBHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000408532900 572181769 /nfs/dbraw/zinc/18/17/69/572181769.db2.gz MYBGCRNEYLXWGY-VBKFSLOCSA-N -1 3 530.370 3.266 40 10 KGCBHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1 ZINC000408535899 572189788 /nfs/dbraw/zinc/18/97/88/572189788.db2.gz UNSNTEUYXVEAFI-VBKFSLOCSA-N -1 3 544.353 3.428 40 10 KGCBHM COc1cc(-n2[n-]c(C)c(C=Nc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)c2=O)ccc1Cl ZINC000408537091 572193430 /nfs/dbraw/zinc/19/34/30/572193430.db2.gz ZCIWMTWOVCWYMX-VKAVYKQESA-N -1 3 510.982 3.094 40 10 KGCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=S)c(Cl)c1 ZINC000409149359 1059902821 /nfs/dbraw/zinc/90/28/21/1059902821.db2.gz CUIRKWJBAZEQHV-DEDYPNTBSA-N -1 3 532.043 3.432 40 10 KGCBHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(=O)N1CCOCC1 ZINC000409205837 1059065065 /nfs/dbraw/zinc/06/50/65/1059065065.db2.gz KMUHFAJMYDVTPY-BKUYFWCQSA-N -1 3 562.069 3.441 40 10 KGCBHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(N)=O ZINC000409206474 1059925574 /nfs/dbraw/zinc/92/55/74/1059925574.db2.gz OSMGYPSVAMDWDW-ZDLGFXPLSA-N -1 3 506.005 3.457 40 10 KGCBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2)cc1 ZINC000409382520 1059977912 /nfs/dbraw/zinc/97/79/12/1059977912.db2.gz OFXGIMXXFCVPBL-UHFFFAOYSA-N -1 3 511.600 3.232 40 10 KGCBHM