smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3cc(F)cc(F)c3)C2=O)cc1 ZINC000013589501 562978018 /nfs/dbraw/zinc/97/80/18/562978018.db2.gz FQELRMKFQZFXCH-MHZLTWQESA-N 2 2 483.522 4.329 1 30 JIEFLP C[NH2+]Cc1cc(C#CCC[N@@H+]2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1 ZINC000028825166 563082190 /nfs/dbraw/zinc/08/21/90/563082190.db2.gz UTVHDSOXYJJRDY-UHFFFAOYSA-N 2 2 451.636 4.214 1 30 in-vitro JIEFLP C[NH2+]Cc1cc(C#CCC[N@H+]2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1 ZINC000028825166 563082192 /nfs/dbraw/zinc/08/21/92/563082192.db2.gz UTVHDSOXYJJRDY-UHFFFAOYSA-N 2 2 451.636 4.214 1 30 in-vitro JIEFLP N#Cc1ccnc(-c2ccc(C[NH2+]C3CC[NH+](C[C@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cc2)c1 ZINC000045303010 563187005 /nfs/dbraw/zinc/18/70/05/563187005.db2.gz ZQEIJRRRWJMEKH-DEOSSOPVSA-N 2 2 493.586 4.426 1 30 JIEFLP C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC)[nH+]1 ZINC000013650750 562981466 /nfs/dbraw/zinc/98/14/66/562981466.db2.gz LKSQKGFXLMTNSY-UHFFFAOYSA-N 2 2 483.664 4.390 1 30 JIEFLP C=CCNc1nc(NCC)[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650750 562981467 /nfs/dbraw/zinc/98/14/67/562981467.db2.gz LKSQKGFXLMTNSY-UHFFFAOYSA-N 2 2 483.664 4.390 1 30 JIEFLP C=CCNc1nc(NCC)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)[nH+]1 ZINC000013650750 562981468 /nfs/dbraw/zinc/98/14/68/562981468.db2.gz LKSQKGFXLMTNSY-UHFFFAOYSA-N 2 2 483.664 4.390 1 30 JIEFLP C[NH+]1CCN(CCCN(c2[nH]c3cc(F)c(F)cc3[nH+]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000034470971 563113642 /nfs/dbraw/zinc/11/36/42/563113642.db2.gz GYAMIURAOGIDLV-RSYZWFLXSA-N 2 2 490.602 4.277 1 30 JIEFLP C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)nc(NCC)[nH+]1 ZINC000013650762 562981407 /nfs/dbraw/zinc/98/14/07/562981407.db2.gz USHPAXHDACYPMN-DEOSSOPVSA-N 2 2 485.636 4.184 1 30 JIEFLP C=CCNc1nc(NCC)[nH+]c(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)n1 ZINC000013650762 562981408 /nfs/dbraw/zinc/98/14/08/562981408.db2.gz USHPAXHDACYPMN-DEOSSOPVSA-N 2 2 485.636 4.184 1 30 JIEFLP C=CCNc1nc(NCC)nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)[nH+]1 ZINC000013650762 562981409 /nfs/dbraw/zinc/98/14/09/562981409.db2.gz USHPAXHDACYPMN-DEOSSOPVSA-N 2 2 485.636 4.184 1 30 JIEFLP C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1cccs1)[NH+]1CCCCC1 ZINC000073160382 717133869 /nfs/dbraw/zinc/13/38/69/717133869.db2.gz VAEJXCRKXKTGOE-JREOFSSMSA-O 2 2 482.670 4.240 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc(F)c3)C2=O)cc1 ZINC000013589494 562978015 /nfs/dbraw/zinc/97/80/15/562978015.db2.gz QKWVXFYKJWTMMF-MHZLTWQESA-N 2 2 465.532 4.190 1 30 JIEFLP CCOC(=O)ONC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NOC(=O)OCC)cc3)o2)cc1 ZINC000038808936 563135636 /nfs/dbraw/zinc/13/56/36/563135636.db2.gz NGCNSGHAJPIIPO-UHFFFAOYSA-N 2 2 480.477 4.410 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3)C2=O)cc1 ZINC000013589489 562978049 /nfs/dbraw/zinc/97/80/49/562978049.db2.gz TWNBGUAWTJEEOF-NDEPHWFRSA-N 2 2 497.549 4.325 1 30 JIEFLP C[NH+](C)CCOc1ccc2c(c1)C(=NCCc1ccc(F)cc1)NC2=[NH+]CCc1ccc(F)cc1 ZINC000026673712 563033385 /nfs/dbraw/zinc/03/33/85/563033385.db2.gz UQDGSSKDQFXPNI-UHFFFAOYSA-N 2 2 476.571 4.487 1 30 JIEFLP C/C(=N\O[C@H](Cn1cc[nH+]c1)c1ccc(F)cc1F)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000027554080 563046158 /nfs/dbraw/zinc/04/61/58/563046158.db2.gz HAUKOPVZEIYVBM-LBYSXPAKSA-N 2 2 470.520 4.054 1 30 JIEFLP Cc1ccccc1CN1Cc2ccccc2C[C@@H]([NH2+]Cc2c[nH+]cn2Cc2ccc(C#N)cc2)C1=O ZINC000000595358 562918338 /nfs/dbraw/zinc/91/83/38/562918338.db2.gz JHSZMWDOIIIMSL-GDLZYMKVSA-N 2 2 475.596 4.355 1 30 JIEFLP COc1cccc(N2Cc3ccccc3C[C@@H]([NH2+]Cc3c[nH+]cn3Cc3ccc(C#N)cc3)C2=O)c1 ZINC000013589497 562978027 /nfs/dbraw/zinc/97/80/27/562978027.db2.gz JJNUKHXGSMGYPO-MUUNZHRXSA-N 2 2 477.568 4.059 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3)C2=O)cc1 ZINC000027863031 563052168 /nfs/dbraw/zinc/05/21/68/563052168.db2.gz TWNBGUAWTJEEOF-MUUNZHRXSA-N 2 2 497.549 4.325 1 30 JIEFLP N#Cc1ccnc(-c2ccc(C[NH2+]C3CC[NH+](C[C@@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cc2)c1 ZINC000045303009 563187021 /nfs/dbraw/zinc/18/70/21/563187021.db2.gz ZQEIJRRRWJMEKH-XMMPIXPASA-N 2 2 493.586 4.426 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(CC3CCCCC3)C2=O)cc1 ZINC000027863010 563052174 /nfs/dbraw/zinc/05/21/74/563052174.db2.gz GERFWDRHAJVQRY-MUUNZHRXSA-N 2 2 467.617 4.426 1 30 JIEFLP C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)nc(NCC)[nH+]1 ZINC000013650761 562981328 /nfs/dbraw/zinc/98/13/28/562981328.db2.gz USHPAXHDACYPMN-XMMPIXPASA-N 2 2 485.636 4.184 1 30 JIEFLP C=CCNc1nc(NCC)[nH+]c(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)n1 ZINC000013650761 562981330 /nfs/dbraw/zinc/98/13/30/562981330.db2.gz USHPAXHDACYPMN-XMMPIXPASA-N 2 2 485.636 4.184 1 30 JIEFLP C=CCNc1nc(NCC)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)[nH+]1 ZINC000013650761 562981332 /nfs/dbraw/zinc/98/13/32/562981332.db2.gz USHPAXHDACYPMN-XMMPIXPASA-N 2 2 485.636 4.184 1 30 JIEFLP COc1cccc(N2Cc3ccccc3C[C@H]([NH2+]Cc3c[nH+]cn3Cc3ccc(C#N)cc3)C2=O)c1 ZINC000013589498 562978065 /nfs/dbraw/zinc/97/80/65/562978065.db2.gz JJNUKHXGSMGYPO-NDEPHWFRSA-N 2 2 477.568 4.059 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccc(F)cc3F)C2=O)cc1 ZINC000013589488 562978021 /nfs/dbraw/zinc/97/80/21/562978021.db2.gz BQMDSBZYLBSEIH-NDEPHWFRSA-N 2 2 497.549 4.325 1 30 JIEFLP [NH2+]=C(NCCCn1cc[nH+]c1)NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2 ZINC000029129892 563096889 /nfs/dbraw/zinc/09/68/89/563096889.db2.gz GCDIUGROZAXYOQ-UHFFFAOYSA-N 2 2 484.648 4.341 1 30 JIEFLP CCNC(=O)ONC(C)=[NH+]CCCCCCCCCCCC[NH+]=C(C)NOC(=O)NCC ZINC000040602065 563146856 /nfs/dbraw/zinc/14/68/56/563146856.db2.gz HJIPRJHEGWVOLC-UHFFFAOYSA-N 2 2 456.632 4.226 1 30 JIEFLP C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073160378 717133847 /nfs/dbraw/zinc/13/38/47/717133847.db2.gz FPVBKJOAXYOMGD-VWTNIKFJSA-O 2 2 476.641 4.179 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(CC3CCCCC3)C2=O)cc1 ZINC000013589491 562977995 /nfs/dbraw/zinc/97/79/95/562977995.db2.gz GERFWDRHAJVQRY-NDEPHWFRSA-N 2 2 467.617 4.426 1 30 JIEFLP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650726 562981339 /nfs/dbraw/zinc/98/13/39/562981339.db2.gz SREVXSQSXRLKHD-UHFFFAOYSA-N 2 2 455.610 4.415 1 30 JIEFLP COc1ccc(CNC(=[NH2+])Nc2nc(-c3ccc(OCCCn4cc[nH+]c4)cc3)cs2)cc1 ZINC000045334920 563189774 /nfs/dbraw/zinc/18/97/74/563189774.db2.gz CNHSHMGJCJMVPO-UHFFFAOYSA-N 2 2 462.579 4.220 1 30 JIEFLP C=CCNc1nc(NCC=C)[nH+]c(NN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH+]1 ZINC000013650719 562981258 /nfs/dbraw/zinc/98/12/58/562981258.db2.gz AOUGNIMACXGXJC-UHFFFAOYSA-N 2 2 492.578 4.080 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cc(F)cc(F)c3)C2=O)cc1 ZINC000027873269 563052575 /nfs/dbraw/zinc/05/25/75/563052575.db2.gz FQELRMKFQZFXCH-HHHXNRCGSA-N 2 2 483.522 4.329 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccccc3)C2=O)cc1 ZINC000003945442 562930479 /nfs/dbraw/zinc/93/04/79/562930479.db2.gz CXLOTEIXOSAUFS-NDEPHWFRSA-N 2 2 461.569 4.046 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccccc3)C2=O)cc1 ZINC000000603831 562918642 /nfs/dbraw/zinc/91/86/42/562918642.db2.gz CXLOTEIXOSAUFS-MUUNZHRXSA-N 2 2 461.569 4.046 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc(F)c3)C2=O)cc1 ZINC000013589493 562978030 /nfs/dbraw/zinc/97/80/30/562978030.db2.gz QKWVXFYKJWTMMF-HHHXNRCGSA-N 2 2 465.532 4.190 1 30 JIEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccc(F)cc3F)C2=O)cc1 ZINC000027866296 563052290 /nfs/dbraw/zinc/05/22/90/563052290.db2.gz BQMDSBZYLBSEIH-MUUNZHRXSA-N 2 2 497.549 4.325 1 30 JIEFLP Cc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1[nH]c2ccccc2[nH+]1 ZINC000040974500 563161735 /nfs/dbraw/zinc/16/17/35/563161735.db2.gz CNSPDJCKWOBPKV-UHFFFAOYSA-N 2 2 455.566 4.051 1 30 JIEFLP C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073160387 717133571 /nfs/dbraw/zinc/13/35/71/717133571.db2.gz FKEWCZKTNYQRTE-ZXZDCFMOSA-O 2 2 494.631 4.318 1 30 JIEFLP C/C(=N\O[C@@H](Cn1cc[nH+]c1)c1ccc(F)cc1F)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000027554078 563046163 /nfs/dbraw/zinc/04/61/63/563046163.db2.gz HAUKOPVZEIYVBM-CSLYNHGHSA-N 2 2 470.520 4.054 1 30 JIEFLP N=C(Nc1ccc2nc(NC3CC[NH+](CCc4c[nH]c[nH+]4)CC3)sc2c1)c1cccs1 ZINC000028818929 563080302 /nfs/dbraw/zinc/08/03/02/563080302.db2.gz AJUMWQHTJSVBPG-UHFFFAOYSA-N 2 2 451.625 4.237 1 30 JIEFLP