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+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)cc2OC)CC1 ZINC000022929363 555981598 /nfs/dbraw/zinc/98/15/98/555981598.db2.gz MJCHIFNBMCRVIG-QHCPKHFHSA-N 1 2 452.534 2.771 40 30 JFEBLO COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1 ZINC000031291765 556395431 /nfs/dbraw/zinc/39/54/31/556395431.db2.gz KLEKLDFUYOZELG-JOCHJYFZSA-N 1 2 474.561 2.793 40 30 in-man JFEBLO COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300223 569790201 /nfs/dbraw/zinc/79/02/01/569790201.db2.gz FGGDHHWEZWUSLZ-MVYQIASVSA-N 1 2 459.593 2.605 40 30 JFEBLO COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300215 569790240 /nfs/dbraw/zinc/79/02/40/569790240.db2.gz FGGDHHWEZWUSLZ-NSARFRHESA-N 1 2 459.593 2.605 40 30 JFEBLO CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@H]1[C@@H](C#N)C(=O)NCC(F)(F)F ZINC000205769879 569874287 /nfs/dbraw/zinc/87/42/87/569874287.db2.gz WFZRONKPJVZNAO-IPJJNNNSSA-N 1 2 497.587 2.845 40 30 JFEBLO COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc([NH+](C)C)cc2)cc1 ZINC000101299890 569790283 /nfs/dbraw/zinc/79/02/83/569790283.db2.gz RDHOJVPMNXJAEE-ANUZPMASSA-N 1 2 459.593 2.605 40 30 JFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301575 569790328 /nfs/dbraw/zinc/79/03/28/569790328.db2.gz CVMDJEQBEKJCOE-LYZRNWSOSA-N 1 2 496.655 2.659 40 30 JFEBLO Cc1nnc(N[NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@H]3C)cc2N2CCCC[C@H]2C)n1N ZINC000408976106 570089935 /nfs/dbraw/zinc/08/99/35/570089935.db2.gz PLZBSSNJZURMDI-NMYAVXJJSA-N 1 2 455.567 3.412 40 30 JFEBLO COc1cc(C=CC(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc(OC)c1OC ZINC000014729863 521925227 /nfs/dbraw/zinc/92/52/27/521925227.db2.gz BWKWEIWHNGXQRX-VOTSOKGWSA-N 1 2 479.541 2.683 40 30 JFEBLO COc1cc(C=CC(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc(OC)c1OC ZINC000014729863 521925233 /nfs/dbraw/zinc/92/52/33/521925233.db2.gz BWKWEIWHNGXQRX-VOTSOKGWSA-N 1 2 479.541 2.683 40 30 JFEBLO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000009140155 527338123 /nfs/dbraw/zinc/33/81/23/527338123.db2.gz NYIBWHGRXWHJLG-CJLVFECKSA-N 1 2 459.528 2.662 40 30 JFEBLO Cc1c(/[NH+]=C/c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)c(=O)n(-c2ccccc2)n1C ZINC000059488600 569605443 /nfs/dbraw/zinc/60/54/43/569605443.db2.gz ILQRGKWHRJSYTF-CVKSISIWSA-N 1 2 462.510 2.845 40 30 JFEBLO COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+](C)C)cc2)cc1 ZINC000101299888 569790234 /nfs/dbraw/zinc/79/02/34/569790234.db2.gz RDHOJVPMNXJAEE-LPDJZZSPSA-N 1 2 459.593 2.605 40 30 JFEBLO COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc([NH+](C)C)cc2)cc1 ZINC000101299884 569790265 /nfs/dbraw/zinc/79/02/65/569790265.db2.gz RDHOJVPMNXJAEE-SFEJASTKSA-N 1 2 459.593 2.605 40 30 JFEBLO CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@@H]1[C@H](C#N)C(=O)NCC(F)(F)F ZINC000253476171 570099599 /nfs/dbraw/zinc/09/95/99/570099599.db2.gz WFZRONKPJVZNAO-XQBPLPMBSA-N 1 2 497.587 2.845 40 30 JFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261363926 570168241 /nfs/dbraw/zinc/16/82/41/570168241.db2.gz IMWNYGFIULAMDW-NRFANRHFSA-O 1 2 480.482 2.965 40 30 JFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261363927 570168278 /nfs/dbraw/zinc/16/82/78/570168278.db2.gz IMWNYGFIULAMDW-OAQYLSRUSA-O 1 2 480.482 2.965 40 30 JFEBLO CC[C@@H](CO)/[NH+]=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000118930222 569863906 /nfs/dbraw/zinc/86/39/06/569863906.db2.gz ASLHXRONSASUAK-GRNPAMGKSA-N 1 2 475.626 2.541 40 30 JFEBLO CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030880041 556386414 /nfs/dbraw/zinc/38/64/14/556386414.db2.gz PWZWGNUVFGTEBA-SDHOMARFSA-N 1 2 466.626 2.981 40 30 biogenic,in-vitro JFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301578 569790433 /nfs/dbraw/zinc/79/04/33/569790433.db2.gz CVMDJEQBEKJCOE-TWAXNNGESA-N 1 2 496.655 2.659 40 30 JFEBLO C=CCn1c2nnc(SCC(=O)NCc3ccc(N4CCCC4)[nH+]c3)n2c2ccccc2c1=O ZINC000023101561 556008057 /nfs/dbraw/zinc/00/80/57/556008057.db2.gz WEOBJWGWXKJURL-UHFFFAOYSA-N 1 2 475.578 2.634 40 30 JFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301582 569790401 /nfs/dbraw/zinc/79/04/01/569790401.db2.gz CVMDJEQBEKJCOE-TZMHZFMESA-N 1 2 496.655 2.659 40 30 JFEBLO Cc1nnc(N[NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@@H]3C)cc2N2CCCC[C@H]2C)n1N ZINC000408976111 570089932 /nfs/dbraw/zinc/08/99/32/570089932.db2.gz PLZBSSNJZURMDI-UVCDVLMNSA-N 1 2 455.567 3.412 40 30 JFEBLO N#Cc1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253398200 570096256 /nfs/dbraw/zinc/09/62/56/570096256.db2.gz GSJIVYSWSULRCH-LSQMVHIFSA-N 1 2 488.588 2.721 40 30 JFEBLO N#Cc1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253398200 570096257 /nfs/dbraw/zinc/09/62/57/570096257.db2.gz GSJIVYSWSULRCH-LSQMVHIFSA-N 1 2 488.588 2.721 40 30 JFEBLO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000009612958 520784559 /nfs/dbraw/zinc/78/45/59/520784559.db2.gz BTZLGPPJQQNBJT-CJLVFECKSA-N 1 2 461.544 2.908 40 30 JFEBLO CCN(CC)S(=O)(=O)c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000009096753 554895173 /nfs/dbraw/zinc/89/51/73/554895173.db2.gz ZDOKERKCEGSCCA-CJLVFECKSA-N 1 2 461.544 2.908 40 30 JFEBLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(C#N)cc1 ZINC000015676454 555937835 /nfs/dbraw/zinc/93/78/35/555937835.db2.gz IQCZDRDEUGQGJB-FQEVSTJZSA-N 1 2 470.938 2.745 40 30 biogenic,in-vitro JFEBLO COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc([NH+](C)C)cc2)cc1OC ZINC000101300234 569790244 /nfs/dbraw/zinc/79/02/44/569790244.db2.gz ADIVBDHCOBZHBD-LCQAGCGISA-N 1 2 489.619 2.614 40 30 JFEBLO COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300219 569790247 /nfs/dbraw/zinc/79/02/47/569790247.db2.gz FGGDHHWEZWUSLZ-NSUIDEHESA-N 1 2 459.593 2.605 40 30 JFEBLO Cc1nnc(N[NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@H]3C)cc2N2CCCC[C@@H]2C)n1N ZINC000408976109 570089925 /nfs/dbraw/zinc/08/99/25/570089925.db2.gz PLZBSSNJZURMDI-RQOMLVBQSA-N 1 2 455.567 3.412 40 30 JFEBLO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000095116724 526482471 /nfs/dbraw/zinc/48/24/71/526482471.db2.gz LUHCUAKFZOHKOU-HXUWFJFHSA-N 1 2 458.946 2.981 40 30 JFEBLO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000095116725 569722088 /nfs/dbraw/zinc/72/20/88/569722088.db2.gz LUHCUAKFZOHKOU-FQEVSTJZSA-N 1 2 458.946 2.981 40 30 JFEBLO CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@H]1[C@H](C#N)C(=O)NCC(F)(F)F ZINC000253476170 570099578 /nfs/dbraw/zinc/09/95/78/570099578.db2.gz WFZRONKPJVZNAO-DXIQSLLYSA-N 1 2 497.587 2.845 40 30 JFEBLO NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000408966326 570087488 /nfs/dbraw/zinc/08/74/88/570087488.db2.gz ZVYUASLNSZHULX-UECNKTLHSA-N 1 2 480.590 2.877 40 30 JFEBLO COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300221 569790221 /nfs/dbraw/zinc/79/02/21/569790221.db2.gz FGGDHHWEZWUSLZ-GOQWEPIVSA-N 1 2 459.593 2.605 40 30 JFEBLO CC[C@@H](CO)/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000118929565 569863913 /nfs/dbraw/zinc/86/39/13/569863913.db2.gz ASLHXRONSASUAK-SCJGYVECSA-N 1 2 475.626 2.541 40 30 JFEBLO CC[C@H](CO)/[NH+]=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000118930223 569863926 /nfs/dbraw/zinc/86/39/26/569863926.db2.gz ASLHXRONSASUAK-IIQFDZPJSA-N 1 2 475.626 2.541 40 30 JFEBLO CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@@H]1[C@@H](C#N)C(=O)NCC(F)(F)F ZINC000205769897 569874293 /nfs/dbraw/zinc/87/42/93/569874293.db2.gz WFZRONKPJVZNAO-CNNODRBYSA-N 1 2 497.587 2.845 40 30 JFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)cc2OC)CC1 ZINC000022929360 555981687 /nfs/dbraw/zinc/98/16/87/555981687.db2.gz MJCHIFNBMCRVIG-HSZRJFAPSA-N 1 2 452.534 2.771 40 30 JFEBLO COc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1 ZINC000031291768 556395531 /nfs/dbraw/zinc/39/55/31/556395531.db2.gz KLEKLDFUYOZELG-QFIPXVFZSA-N 1 2 474.561 2.793 40 30 in-man JFEBLO COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+](C)C)cc2)cc1 ZINC000101299881 569790217 /nfs/dbraw/zinc/79/02/17/569790217.db2.gz RDHOJVPMNXJAEE-SBONIWPVSA-N 1 2 459.593 2.605 40 30 JFEBLO COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+](C)C)cc2)cc1OC ZINC000101300231 569790254 /nfs/dbraw/zinc/79/02/54/569790254.db2.gz ADIVBDHCOBZHBD-KSWXUPCASA-N 1 2 489.619 2.614 40 30 JFEBLO COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+](C)C)cc2)cc1OC ZINC000101300225 569790260 /nfs/dbraw/zinc/79/02/60/569790260.db2.gz ADIVBDHCOBZHBD-OWGFFVCZSA-N 1 2 489.619 2.614 40 30 JFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301573 569790427 /nfs/dbraw/zinc/79/04/27/569790427.db2.gz CVMDJEQBEKJCOE-IGQVJXEMSA-N 1 2 496.655 2.659 40 30 JFEBLO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1 ZINC000032815346 522134719 /nfs/dbraw/zinc/13/47/19/522134719.db2.gz JEIRGCDPOXMMIG-YZSQISJMSA-N 1 2 459.554 2.579 40 30 JFEBLO C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)s1 ZINC000223324172 569907525 /nfs/dbraw/zinc/90/75/25/569907525.db2.gz YXYAOWZPJVSCPV-UHFFFAOYSA-N 1 2 474.033 2.658 40 30 JFEBLO Cc1nnc(N[NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@@H]3C)cc2N2CCCC[C@@H]2C)n1N ZINC000408976108 570089923 /nfs/dbraw/zinc/08/99/23/570089923.db2.gz PLZBSSNJZURMDI-ROQARDBDSA-N 1 2 455.567 3.412 40 30 JFEBLO C=CCNC(=O)C[NH+]1CCN(Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1 ZINC000102774122 130297614 /nfs/dbraw/zinc/29/76/14/130297614.db2.gz XNHBVTVSVKQMPW-RWEWTDSWSA-N 1 2 478.062 2.892 40 30 JFEBLO C=CCNC(=O)CN1CC[NH+](Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1 ZINC000102774122 130297620 /nfs/dbraw/zinc/29/76/20/130297620.db2.gz XNHBVTVSVKQMPW-RWEWTDSWSA-N 1 2 478.062 2.892 40 30 JFEBLO COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000021486933 523242101 /nfs/dbraw/zinc/24/21/01/523242101.db2.gz IRZCGHFRJKOOFV-YZSQISJMSA-N 1 2 464.595 2.678 40 30 JFEBLO COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc([NH+](C)C)cc2)cc1OC ZINC000101300227 569790204 /nfs/dbraw/zinc/79/02/04/569790204.db2.gz ADIVBDHCOBZHBD-CVGGIDTCSA-N 1 2 489.619 2.614 40 30 JFEBLO C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000224508626 569946708 /nfs/dbraw/zinc/94/67/08/569946708.db2.gz BKCYWRYIHVJGNA-UHFFFAOYSA-N 1 2 474.033 2.658 40 30 JFEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408535384 570189845 /nfs/dbraw/zinc/18/98/45/570189845.db2.gz NWHZRRWBYXXXTN-MRXNPFEDSA-N 1 2 476.274 2.959 40 30 JFEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408535383 570189860 /nfs/dbraw/zinc/18/98/60/570189860.db2.gz NWHZRRWBYXXXTN-INIZCTEOSA-N 1 2 476.274 2.959 40 30 JFEBLO C=CCNC(=O)C[NH+]1CCN(Cc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)CC1 ZINC000102774124 130297704 /nfs/dbraw/zinc/29/77/04/130297704.db2.gz XNHBVTVSVKQMPW-WNAAXNPUSA-N 1 2 478.062 2.892 40 30 JFEBLO C=CCNC(=O)CN1CC[NH+](Cc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)CC1 ZINC000102774124 130297709 /nfs/dbraw/zinc/29/77/09/130297709.db2.gz XNHBVTVSVKQMPW-WNAAXNPUSA-N 1 2 478.062 2.892 40 30 JFEBLO CCNC(=O)C1=C(c2ccc(C[NH+]3CCOCC3)cc2)C(=C2C=C(C(C)C)C(=O)CC2=O)ON1 ZINC000014974931 555841950 /nfs/dbraw/zinc/84/19/50/555841950.db2.gz SWDZPNJZKUGIIH-QQTULTPQSA-N 1 2 465.550 2.762 40 30 in-vitro JFEBLO