smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CC/C(=N/N=C1\CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC=C)[C@@H]1O7)[C@@H]3O5 ZINC000008034985 561704290 /nfs/dbraw/zinc/70/42/90/561704290.db2.gz AJPSBXJNFJCCBI-PZQVLSSCSA-N 2 0 650.776 3.275 1 30 KGEFRP C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1/CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC=C)[C@@H]1O7)[C@H]3O5 ZINC000008195637 561705115 /nfs/dbraw/zinc/70/51/15/561705115.db2.gz AJPSBXJNFJCCBI-TUGLKECWSA-N 2 0 650.776 3.275 1 30 KGEFRP C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1 ZINC000013649934 561722788 /nfs/dbraw/zinc/72/27/88/561722788.db2.gz MKERTDKHCXSNQX-UHFFFAOYSA-N 2 0 526.674 3.398 1 30 KGEFRP C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)C[C@@H]3CCOCO3)cc2)cc1)C[C@@H]1CCOCO1 ZINC000013649941 561722786 /nfs/dbraw/zinc/72/27/86/561722786.db2.gz PWUJFJXKZYUKQC-NSOVKSMOSA-N 2 0 526.674 3.398 1 30 KGEFRP C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)C[C@@H]3CCOCO3)cc2)cc1)C[C@H]1CCOCO1 ZINC000013649943 561722812 /nfs/dbraw/zinc/72/28/12/561722812.db2.gz PWUJFJXKZYUKQC-HNRBIFIRSA-N 2 0 526.674 3.398 1 30 KGEFRP C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)C[C@H]3CCOCO3)cc2)cc1)C[C@H]1CCOCO1 ZINC000013649944 561722806 /nfs/dbraw/zinc/72/28/06/561722806.db2.gz PWUJFJXKZYUKQC-VSGBNLITSA-N 2 0 526.674 3.398 1 30 KGEFRP C[NH+](C)CCOCC[N@H+](C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl ZINC000014956166 561747633 /nfs/dbraw/zinc/74/76/33/561747633.db2.gz JCENELKIRQPCKZ-UHFFFAOYSA-N 2 0 531.061 3.135 1 30 KGEFRP COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@@H+]1C[C@H](/C=C/[C@@H]([NH3+])CS)C(C)C ZINC000026248307 561773645 /nfs/dbraw/zinc/77/36/45/561773645.db2.gz VLAUMNSOOIYLJJ-VWHBKDDBSA-N 2 0 523.765 3.005 1 30 KGEFRP CC[NH+](CC)CC#CCN1C(=O)N(CC#CC[NH+](CC)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000027883758 561889269 /nfs/dbraw/zinc/88/92/69/561889269.db2.gz IPTLDBVQPZYILI-WZJLIZBTSA-N 2 0 572.794 3.359 1 30 KGEFRP O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027989203 561892803 /nfs/dbraw/zinc/89/28/03/561892803.db2.gz IDEOOZMYFZHAIL-FGGILOIWSA-N 2 0 660.731 3.426 1 30 KGEFRP C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1 ZINC000028112602 561903234 /nfs/dbraw/zinc/90/32/34/561903234.db2.gz CWBJELZFIFDKMX-UWPQIUOOSA-N 2 0 625.799 3.429 1 30 KGEFRP CC(C)[C@H]([NH2+]C(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000042851656 717128061 /nfs/dbraw/zinc/12/80/61/717128061.db2.gz ZBGOVTMQMBHCBE-FLZOMRDGSA-O 2 0 550.724 3.091 1 30 KGEFRP CC(C)[C@H]([NH2+]C(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000042851659 717127783 /nfs/dbraw/zinc/12/77/83/717127783.db2.gz ZBGOVTMQMBHCBE-YITMYYSZSA-O 2 0 550.724 3.091 1 30 KGEFRP C[NH+](C)CCCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCC[NH+](C)C)c2ccccc12 ZINC000043397125 562648242 /nfs/dbraw/zinc/64/82/42/562648242.db2.gz AIOXHNDOZSLTQC-GKTLAHRSSA-N 2 0 550.802 3.492 1 30 KGEFRP NC(=[NH2+])NCCCCC(=O)Nc1ccc(OCCCNC(N)=[NH2+])cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000049756981 562675338 /nfs/dbraw/zinc/67/53/38/562675338.db2.gz OUZADYFJFIWQCD-UHFFFAOYSA-N 2 0 560.659 3.156 1 30 KGEFRP C[N+](CCNC(=O)CNC(=O)CNC(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000049774983 717129981 /nfs/dbraw/zinc/12/99/81/717129981.db2.gz SJTOWVQDOWVDCC-UHFFFAOYSA-P 2 0 675.787 3.199 1 30 KGEFRP Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H]([NH3+])CCCCNC(N)=[NH2+])CC4)c3Cl)c2n1 ZINC000049937649 562694983 /nfs/dbraw/zinc/69/49/83/562694983.db2.gz JBCIXMUKKBZMMU-QHCPKHFHSA-N 2 0 735.739 3.318 1 30 KGEFRP COc1cc(-c2cc(OC)c(O)c3c2C[C@@H]2[NH2+]CC[C@]34CC(=O)C(OC)=C[C@H]24)c2c(c1O)[C@@]13CC[NH2+][C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000071334267 562719528 /nfs/dbraw/zinc/71/95/28/562719528.db2.gz YQAVYPGISMMOPT-TXJHYCJESA-N 2 0 628.722 3.332 1 30 KGEFRP C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N/N=C1\CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC=C)[C@H]1O7)[C@@H]3O5 ZINC000072111930 562721983 /nfs/dbraw/zinc/72/19/83/562721983.db2.gz AJPSBXJNFJCCBI-ACDAVLQGSA-N 2 0 650.776 3.275 1 30 KGEFRP CCOc1cc(/C=C2\CN(C(=O)CCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000072149350 562730042 /nfs/dbraw/zinc/73/00/42/562730042.db2.gz JQQQTICHRLTLIB-VFIVCBTMSA-N 3 0 679.859 3.368 1 30 KGEFRP C[C@]12CC[NH2+][C@@H](C1)CC#C[C@@H](CC[C@@H]1CC[N@@H+]3[C@@H](CC[C@H]4OCCC[C@@H]43)C1)C[C@@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+]2 ZINC000085488005 560075941 /nfs/dbraw/zinc/07/59/41/560075941.db2.gz LNJFRYRNOCBOQB-OHSLQISYSA-N 2 0 573.819 3.297 1 30 biogenic,in-vitro KGEFRP C[C@@H]1[NH2+][C@H](C2CCC([C@H]3C#CC[C@H]4C[C@@](C)(CC[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)CC2)CC[C@H]1O ZINC000085488042 560075830 /nfs/dbraw/zinc/07/58/30/560075830.db2.gz CZTHWLFQWKLWDV-WPQQZZDTSA-N 2 0 517.755 3.184 1 30 biogenic,in-vitro KGEFRP C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CC[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)CC[N@H+]12 ZINC000085488057 560075824 /nfs/dbraw/zinc/07/58/24/560075824.db2.gz CSBLQYZPDXPWJA-HQWZRAQLSA-N 2 0 517.755 3.280 1 30 biogenic,in-vitro KGEFRP C[NH2+]COc1c2cc3c4c1OC[C@@H](C4)[C@@H](CNC(=[NH2+])NCC(C)C)CC#C[C@@H](C3)[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626476 291784844 /nfs/dbraw/zinc/78/48/44/291784844.db2.gz PLWNKXWBZWOQNW-CSFDVXDCSA-N 2 0 656.824 3.110 1 30 biogenic,in-vitro KGEFRP C[NH2+]COc1c2cc(c3c1OC[C@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626501 291784838 /nfs/dbraw/zinc/78/48/38/291784838.db2.gz IJHCPSQQLPMGFT-QDPGVEIFSA-N 2 0 620.791 3.251 1 30 biogenic,in-vitro KGEFRP C[NH2+]COc1c2cc3c4c1OC[C@H](CCNC(N)=[NH2+])[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626565 291785104 /nfs/dbraw/zinc/78/51/04/291785104.db2.gz GCXJGCMBTOZESS-AAOIWRJWSA-N 2 0 604.748 3.230 1 30 biogenic,in-vitro KGEFRP C[NH2+]COc1c2cc(c3c1OC[C@H]([C@H](CNC(N)=[NH2+])Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626569 291784842 /nfs/dbraw/zinc/78/48/42/291784842.db2.gz YPPNVCBGHKBSDF-ILJQZKEFSA-N 2 0 654.808 3.433 1 30 biogenic,in-vitro KGEFRP COc1c(O)ccc2c1C#CCc1cc(c3c(c1OC[NH2+]C1CCCC1)OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626578 291787117 /nfs/dbraw/zinc/78/71/17/291787117.db2.gz KCGBWSLMFKJYAW-SKCUWOTOSA-N 2 0 618.775 3.277 1 30 biogenic,in-vitro KGEFRP CNC(=[NH2+])N[C@H]1C=CCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@H](CC[NH2+]3)Oc3cc(c(CO)cc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627913 565160758 /nfs/dbraw/zinc/16/07/58/565160758.db2.gz OYUDKKPIMGRYDV-GGLOWNRSSA-N 2 0 622.807 3.271 1 30 biogenic,in-vitro KGEFRP CNC(=[NH2+])N[C@@H]1CCCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@@H](CC[NH2+]3)Oc3cc(c(CO)cc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627914 291783869 /nfs/dbraw/zinc/78/38/69/291783869.db2.gz JCCIUAHQHFEMPW-BQIKTCSESA-N 2 0 624.823 3.495 1 30 biogenic,in-vitro KGEFRP CNC(=[NH2+])NC[C@]12C#C[C@@H]3CCC[C@@H]4C[C@@H](CC[NH2+]4)Oc4cc(c(CO)cc4O)C[C@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@H](CC[C@@H]1C)C2 ZINC000085627918 291783878 /nfs/dbraw/zinc/78/38/78/291783878.db2.gz CQJIUQVJOSLDLL-USWXCWGESA-N 2 0 624.823 3.209 1 30 biogenic,in-vitro KGEFRP CC[C@@]1(CNC(=[NH2+])NC)C#C[C@H]2CCC[C@]3(C[NH2+]C)C[C@H](CCN3)Oc3cc(ccc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627963 565160725 /nfs/dbraw/zinc/16/07/25/565160725.db2.gz XTEGQJLUGKCYLW-BRRHSTDZSA-N 2 0 611.828 3.060 1 30 biogenic,in-vitro KGEFRP CNC(=[NH2+])NC[C@@]1(C2(C)CCCC2)C#CC[C@H](Cc2cc(OC3CC[NH2+]CC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628035 291783864 /nfs/dbraw/zinc/78/38/64/291783864.db2.gz UORXBRCYUGKCAB-SXTIFOEYSA-N 2 0 612.812 3.354 1 30 biogenic,in-vitro KGEFRP CC[C@@]1(CNC(=[NH2+])NC)C#C[C@H]2CCC[C@H]3C[C@@H](CC[NH2+]3)Oc3cc(ccc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628050 560068689 /nfs/dbraw/zinc/06/86/89/560068689.db2.gz PVILWJDNNHLTAY-WDZRDSCESA-N 2 0 568.759 3.470 1 30 biogenic,in-vitro KGEFRP CNC(=[NH2+])N[C@@H]1C=CCC[C@@]12C#CC[C@@H](Cc1ccc(O)c(OC3CC[NH2+]CC3)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085628076 291783871 /nfs/dbraw/zinc/78/38/71/291783871.db2.gz DHARAJHJXFPFHK-SIOXGORQSA-N 2 0 552.716 3.000 1 30 biogenic,in-vitro KGEFRP CNC(=[NH2+])N[C@@H]1CCCC[C@]12C#CC[C@@H](Cc1ccc(O)c(OC3CC[NH2+]CC3)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085628081 291783857 /nfs/dbraw/zinc/78/38/57/291783857.db2.gz AAJUSALIGGAOMR-KNIGKBCGSA-N 2 0 554.732 3.224 1 30 biogenic,in-vitro KGEFRP [NH3+]CCCC[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)c(C#Cc2c(F)c(F)nc(F)c2F)c1 ZINC000095564848 562764445 /nfs/dbraw/zinc/76/44/45/562764445.db2.gz GMFKYLUCUYPSSJ-VXKWHMMOSA-N 3 0 695.615 3.398 1 30 KGEFRP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)c(C#Cc2c(F)c(F)nc(F)c2F)c1 ZINC000095565809 562764668 /nfs/dbraw/zinc/76/46/68/562764668.db2.gz PPYZJKCNXWVFRU-VXKWHMMOSA-N 3 0 695.615 3.398 1 30 KGEFRP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCS)[C@@H]1O)[C@@H]32 ZINC000095610418 562784374 /nfs/dbraw/zinc/78/43/74/562784374.db2.gz UORIUGPNYUQZHH-JLYZPWSBSA-N 2 0 814.062 3.293 1 30 KGEFRP C[NH2+]CC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC[C@H](C)c2ccccc2)cs1 ZINC000095615391 562787280 /nfs/dbraw/zinc/78/72/80/562787280.db2.gz QRNATNCLXYEYEP-ACRCOBMYSA-N 2 0 763.985 3.429 1 30 KGEFRP C[NH2+]CC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC[C@@H](C)c2ccccc2)cs1 ZINC000095615392 562787272 /nfs/dbraw/zinc/78/72/72/562787272.db2.gz QRNATNCLXYEYEP-YRPFWFDPSA-N 2 0 763.985 3.429 1 30 KGEFRP C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4ccc(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H]([NH+](C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000095616269 562787860 /nfs/dbraw/zinc/78/78/60/562787860.db2.gz WNILXTVROMRWPH-YEHFKXFHSA-N 2 0 828.271 3.098 1 30 KGEFRP CN(CCC[NH+](C)C)c1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176195 562792176 /nfs/dbraw/zinc/79/21/76/562792176.db2.gz SWWNXLWTVZDQDZ-UHFFFAOYSA-N 2 0 544.606 3.287 1 30 KGEFRP C[NH+](C)CCNc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176224 562792160 /nfs/dbraw/zinc/79/21/60/562792160.db2.gz YSYBEPVNSDSLBP-UHFFFAOYSA-N 2 0 515.564 3.478 1 30 KGEFRP C[NH+](C)CCCNc1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176225 562792214 /nfs/dbraw/zinc/79/22/14/562792214.db2.gz LOPPJBLJDKSKEB-UHFFFAOYSA-N 2 0 530.579 3.263 1 30 KGEFRP C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3ccccc3C2=O)CC1 ZINC000103266396 562822298 /nfs/dbraw/zinc/82/22/98/562822298.db2.gz FQDYCYFYEWJWSO-UHFFFAOYSA-N 2 0 510.679 3.282 1 30 KGEFRP C[C@H]1[C@H](O)CC[C@H]2C[C@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CC[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)C=C[N@H+]12 ZINC000103572737 560052007 /nfs/dbraw/zinc/05/20/07/560052007.db2.gz JOVGQAZSZQOBFN-UXXJKBRASA-N 2 0 515.739 3.404 1 30 biogenic,in-vitro KGEFRP COc1cc(CC[NH2+]Cc2ccc(N3CC[NH2+]CC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 ZINC000139752266 562832736 /nfs/dbraw/zinc/83/27/36/562832736.db2.gz YQJXLELMHWTOFK-UHFFFAOYSA-N 2 0 521.025 3.396 1 30 KGEFRP COc1cc(CC[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1 ZINC000140205306 562832920 /nfs/dbraw/zinc/83/29/20/562832920.db2.gz WKMXKAKMHKIKQC-UHFFFAOYSA-N 2 0 500.607 3.085 1 30 KGEFRP CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@@H]3CCC[C@H]4C[C@@H](CC[NH2+]4)Oc4cc(ccc4O)C[C@H]31)CC[N@H+]1C[C@@H]3C[C@@H](CN(C3)C[NH+]=C(N)NC2)C1 ZINC000150348852 565202115 /nfs/dbraw/zinc/20/21/15/565202115.db2.gz LTVYBODGQYNQSH-UJPUAGCDSA-N 3 0 690.930 3.046 1 30 biogenic,in-vitro KGEFRP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCS)[C@@H]1O)[C@@H]32 ZINC000169329007 562858441 /nfs/dbraw/zinc/85/84/41/562858441.db2.gz UORIUGPNYUQZHH-ICJOCJBCSA-N 2 0 814.062 3.293 1 30 KGEFRP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCC#N)[C@@H]1O)[C@@H]32 ZINC000169330652 562858709 /nfs/dbraw/zinc/85/87/09/562858709.db2.gz CPVXWCMHCIJUQZ-XQKSVPLYSA-N 2 0 807.005 3.277 1 30 KGEFRP CCCCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000169348951 562862397 /nfs/dbraw/zinc/86/23/97/562862397.db2.gz KATXISAMZZHEJN-AWCRTANDSA-N 2 0 613.848 3.049 1 30 KGEFRP C[NH+]1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5[NH2+][C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1 ZINC000219322551 562878055 /nfs/dbraw/zinc/87/80/55/562878055.db2.gz NQWFIIUUUKGYJY-MVPDCNEZSA-N 2 0 515.633 3.167 1 30 KGEFRP C[NH+](C)CCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)cc21 ZINC000220832357 562878658 /nfs/dbraw/zinc/87/86/58/562878658.db2.gz XVWGIESADAKPIF-IMBSWCNGSA-N 2 0 503.622 3.025 1 30 KGEFRP C[N@+](CCNC(=O)CNC(=O)CNC(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000253809550 717168830 /nfs/dbraw/zinc/16/88/30/717168830.db2.gz SJTOWVQDOWVDCC-RWYGWLOXSA-P 2 0 675.787 3.199 1 30 KGEFRP C[N@@+](CCNC(=O)CNC(=O)CNC(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000253809557 717168853 /nfs/dbraw/zinc/16/88/53/717168853.db2.gz SJTOWVQDOWVDCC-VQJSHJPSSA-P 2 0 675.787 3.199 1 30 KGEFRP CC(C)[C@H]([NH2+]C(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809099 717180467 /nfs/dbraw/zinc/18/04/67/717180467.db2.gz ZBGOVTMQMBHCBE-CEJGXVMGSA-O 2 0 550.724 3.091 1 30 KGEFRP CC(C)[C@H]([NH2+]C(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809100 717180427 /nfs/dbraw/zinc/18/04/27/717180427.db2.gz ZBGOVTMQMBHCBE-FXLKONMFSA-O 2 0 550.724 3.091 1 30 KGEFRP CC(C)[C@H]([NH2+]C(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809101 717180333 /nfs/dbraw/zinc/18/03/33/717180333.db2.gz ZBGOVTMQMBHCBE-HCTJVZRDSA-O 2 0 550.724 3.091 1 30 KGEFRP CC(C)[C@H]([NH2+]C(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809102 717180276 /nfs/dbraw/zinc/18/02/76/717180276.db2.gz ZBGOVTMQMBHCBE-WGVWLHKWSA-O 2 0 550.724 3.091 1 30 KGEFRP CCCCCCCCCC[NH2+]CCC[NH2+]C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653716298 562908557 /nfs/dbraw/zinc/90/85/57/562908557.db2.gz SHWNKCZGKUMISR-PSRUHSIGSA-N 2 0 530.747 3.470 1 30 KGEFRP CCCCCCCCCC[NH2+]CCC[NH2+]C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653716299 562908546 /nfs/dbraw/zinc/90/85/46/562908546.db2.gz SHWNKCZGKUMISR-XCQFYCGYSA-N 2 0 530.747 3.470 1 30 KGEFRP O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOC(=O)Nc1cc(C[NH2+]CCS)nc(C[NH2+]CCS)c1 ZINC000653833407 562914618 /nfs/dbraw/zinc/91/46/18/562914618.db2.gz LQPVVRAVKKEONY-GNKBHMEESA-N 2 0 641.930 3.071 1 30 KGEFRP