smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CN1c2ccccc2C(=NN2C(=S)N=NC2c2ccncc2)C1=O ZINC000006018569 204161158 /nfs/dbraw/zinc/16/11/58/204161158.db2.gz FQENVSRRBAHCSO-JCMHNJIXSA-N 1 2 379.449 1.747 1 30 GDEFLO O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)CCOCC1 ZINC000001483838 581099810 /nfs/dbraw/zinc/09/98/10/581099810.db2.gz GPKHOALPIBZPBS-UHFFFAOYSA-N 1 2 393.421 1.207 1 30 GDEFLO NC(=[NH2+])NN=Cc1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000064550065 222074002 /nfs/dbraw/zinc/07/40/02/222074002.db2.gz HCLIXJOWAPCPFM-DJKKODMXSA-N 1 2 386.393 1.603 1 30 GDEFLO CC(C)C[C@@H](C(=O)NO)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000049942622 205129954 /nfs/dbraw/zinc/12/99/54/205129954.db2.gz NLPLYTWJSCOWKX-HNNXBMFYSA-N 1 2 377.441 1.227 1 30 GDEFLO O=C(COCc1ccc(C#Cc2ccc(C[NH+]3CCOCC3)cc2)cc1)NO ZINC000103233433 867692264 /nfs/dbraw/zinc/69/22/64/867692264.db2.gz QFKDCGAKZLTRIH-UHFFFAOYSA-N 1 2 380.444 1.941 1 30 GDEFLO CC(C)(C)[C@@H](C#N)NC(=O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O ZINC000040957093 205076854 /nfs/dbraw/zinc/07/68/54/205076854.db2.gz DQQGWNHGAPIOQI-QGZVFWFLSA-N 1 2 385.468 1.631 1 30 GDEFLO CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCCn1cc[nH+]c1 ZINC000072323528 205324244 /nfs/dbraw/zinc/32/42/44/205324244.db2.gz IZXKGSMFEKEKQK-UHFFFAOYSA-N 1 2 380.408 1.488 2 30 GDEFLO CCCCCCCCNc1[nH+]cnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049780398 205129723 /nfs/dbraw/zinc/12/97/23/205129723.db2.gz SCCHLGBRABXQQY-ADAWSYLGSA-N 1 2 379.461 1.210 1 30 GDEFLO N#Cc1cccnc1N1CC[NH+](CCN2C(=O)CC3(CCCC3)CC2=O)CC1 ZINC000026160045 207310445 /nfs/dbraw/zinc/31/04/45/207310445.db2.gz AIQXPNUAFBDSIU-UHFFFAOYSA-N 1 2 381.480 1.785 1 30 GDEFLO CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=[NH+]OC)cc3)n2)cn1 ZINC000096938476 208330889 /nfs/dbraw/zinc/33/08/89/208330889.db2.gz SVROOPANNREMBA-UHFFFAOYSA-N 1 2 377.408 1.739 1 30 GDEFLO CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=[NH+]OC)cc3)n2)nc1 ZINC000096938473 208332172 /nfs/dbraw/zinc/33/21/72/208332172.db2.gz ZEUHSJZLFNLGGQ-UHFFFAOYSA-N 1 2 377.408 1.739 1 30 GDEFLO COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2ccccn2c1C=NNC(N)=[NH2+] ZINC000073141060 208032455 /nfs/dbraw/zinc/03/24/55/208032455.db2.gz ZIZCLTGOTSYPLY-AWQFTUOYSA-N 1 2 383.368 1.534 1 30 GDEFLO C=CC[NH+]1CCN(C(=O)CCCC[C@@H](C)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)CC1 ZINC000096903279 209135616 /nfs/dbraw/zinc/13/56/16/209135616.db2.gz UVQMMYWSPCIJCT-KWXDATOUSA-N 1 2 384.517 1.139 1 30 GDEFLO C=CCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2cccs2)C[C@@H](CO)O1 ZINC000061928198 212065740 /nfs/dbraw/zinc/06/57/40/212065740.db2.gz QXCQFWNYDJGQMF-DZGCQCFKSA-N 1 2 386.481 1.878 3 30 GDEFLO C=CCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2cccs2)C[C@@H](CO)O1 ZINC000061928198 212065744 /nfs/dbraw/zinc/06/57/44/212065744.db2.gz QXCQFWNYDJGQMF-DZGCQCFKSA-N 1 2 386.481 1.878 3 30 GDEFLO NC(=[NH2+])NC(=O)c1nc(-c2ccoc2)c(NCCCc2ccccc2)nc1N ZINC000043065520 581098060 /nfs/dbraw/zinc/09/80/60/581098060.db2.gz NJRUWTPSRHAWQB-UHFFFAOYSA-N 1 2 379.424 1.777 1 30 GDEFLO O=C1[C@H](NS(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)CC=CCN1O ZINC000073166890 211125802 /nfs/dbraw/zinc/12/58/02/211125802.db2.gz NSMCPQNAHIFGCB-MRXNPFEDSA-N 1 2 375.406 1.699 1 30 GDEFLO C[NH+]1CCN(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000169340437 211635393 /nfs/dbraw/zinc/63/53/93/211635393.db2.gz YGZBKVXCMOIONB-UHFFFAOYSA-N 1 2 375.428 1.955 1 30 GDEFLO CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](CC)CC2)cc1 ZINC000013586056 209165123 /nfs/dbraw/zinc/16/51/23/209165123.db2.gz URNZIKDWYXXADG-UHFFFAOYSA-N 1 2 380.466 1.222 1 30 GDEFLO C=CCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@@H](CO)O1 ZINC000061906565 222062402 /nfs/dbraw/zinc/06/24/02/222062402.db2.gz TWMICXRIPIOWTO-DLBZAZTESA-N 1 2 398.442 1.955 3 30 GDEFLO C=CCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(F)cc2)C[C@@H](CO)O1 ZINC000061906565 222062406 /nfs/dbraw/zinc/06/24/06/222062406.db2.gz TWMICXRIPIOWTO-DLBZAZTESA-N 1 2 398.442 1.955 3 30 GDEFLO COc1c(O)c(CCNC(N)=[NH2+])c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000085633032 291109747 /nfs/dbraw/zinc/10/97/47/291109747.db2.gz ULGOLBDOVHOSTN-UHFFFAOYSA-N 1 2 385.376 1.401 1 30 biogenic,in-vitro GDEFLO COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(CCNC(N)=[NH2+])c1=O ZINC000085633032 291109750 /nfs/dbraw/zinc/10/97/50/291109750.db2.gz ULGOLBDOVHOSTN-UHFFFAOYSA-N 1 2 385.376 1.401 1 30 biogenic,in-vitro GDEFLO C=CC(C)(C)[C@]12C[C@H]3C(=O)N[C@H](Cc4c[nH+]c[nH]4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000014687901 221314364 /nfs/dbraw/zinc/31/43/64/221314364.db2.gz IQVNREJWRXOHEO-FPSLLJFYSA-N 1 2 391.475 1.953 1 30 GDEFLO C=CC(C)(C)[C@]12C[C@H]3C(=O)N[C@H](Cc4c[nH]c[nH+]4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000014687901 221314366 /nfs/dbraw/zinc/31/43/66/221314366.db2.gz IQVNREJWRXOHEO-FPSLLJFYSA-N 1 2 391.475 1.953 1 30 GDEFLO C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4c[nH+]c[nH]4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000014687905 221314143 /nfs/dbraw/zinc/31/41/43/221314143.db2.gz IQVNREJWRXOHEO-ODHOGUPTSA-N 1 2 391.475 1.953 1 30 GDEFLO C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4c[nH]c[nH+]4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000014687905 221314144 /nfs/dbraw/zinc/31/41/44/221314144.db2.gz IQVNREJWRXOHEO-ODHOGUPTSA-N 1 2 391.475 1.953 1 30 GDEFLO O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)CCOCC1 ZINC000072110236 222205800 /nfs/dbraw/zinc/20/58/00/222205800.db2.gz BIHFHTLMZBLJAX-UHFFFAOYSA-N 1 2 378.406 1.702 1 30 GDEFLO CCCCCCCSc1[nH+]cnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049774951 222003305 /nfs/dbraw/zinc/00/33/05/222003305.db2.gz OCMDWRPNQZMAQO-WBOJAVRRSA-N 1 2 382.486 1.500 1 30 GDEFLO CCCCCCCCNc1[nH+]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049780399 222002069 /nfs/dbraw/zinc/00/20/69/222002069.db2.gz SCCHLGBRABXQQY-ATNYBXOESA-N 1 2 379.461 1.210 1 30 GDEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](CC)CC2)cc1 ZINC000013521068 221270492 /nfs/dbraw/zinc/27/04/92/221270492.db2.gz WRYYVCSFLUPFIQ-UHFFFAOYSA-N 1 2 384.498 1.999 1 30 GDEFLO