smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@H](CCC(C)(C)O)Cc1c(=O)cc([O-])c2c(O)cc(-c3ccc(O)cc3OC)oc1-2 ZINC000095912671 560057019 /nfs/dbraw/zinc/05/70/19/560057019.db2.gz HHMALBNOFOBZTN-OAHLLOKOSA-N -1 1 454.519 4.871 1 30 biogenic,in-vitro JJEFMM COc1ccc(-n2c(SCC#N)nnc2-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000004092298 562932267 /nfs/dbraw/zinc/93/22/67/562932267.db2.gz QKBGFQMYBQWEDL-UHFFFAOYSA-N -1 1 491.598 4.668 3 30 JJEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 ZINC000028710465 563076244 /nfs/dbraw/zinc/07/62/44/563076244.db2.gz UNVUFLCCQAWSRO-UHFFFAOYSA-N -1 1 486.344 4.532 1 30 JJEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 ZINC000028710465 563076246 /nfs/dbraw/zinc/07/62/46/563076246.db2.gz UNVUFLCCQAWSRO-UHFFFAOYSA-N -1 1 486.344 4.532 1 30 JJEFMM CCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000038142579 563131337 /nfs/dbraw/zinc/13/13/37/563131337.db2.gz MBLVXQPJYCMRNA-OWSFEGEDSA-N -1 1 463.538 4.713 1 30 JJEFMM CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC([O-])=C(O)C1=O ZINC000085631600 560067732 /nfs/dbraw/zinc/06/77/32/560067732.db2.gz KMAXAXAAOSGBFU-XZFDQLJLSA-N -1 1 462.586 4.958 1 30 biogenic,in-vitro JJEFMM CCCCc1[nH+]cc(C(=O)[O-])n1Cc1ccc(-c2ccccc2NS(=O)(=O)[N-]C(=O)C2CC2)cc1 ZINC000027842863 563051739 /nfs/dbraw/zinc/05/17/39/563051739.db2.gz WZFQKLWZKQSHJX-UHFFFAOYSA-N -1 1 496.589 4.662 1 30 JJEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1cccc3ccccc31)CCCC2 ZINC000028565371 563069429 /nfs/dbraw/zinc/06/94/29/563069429.db2.gz OYWJXXBCCOYYDV-UHFFFAOYSA-N -1 1 458.561 4.672 1 30 JJEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1cccc3ccccc31)CCCC2 ZINC000028565371 563069431 /nfs/dbraw/zinc/06/94/31/563069431.db2.gz OYWJXXBCCOYYDV-UHFFFAOYSA-N -1 1 458.561 4.672 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C=O)c1 ZINC000043132734 563167815 /nfs/dbraw/zinc/16/78/15/563167815.db2.gz FBDFFCSEOFMMSE-UHFFFAOYSA-N -1 1 466.625 4.621 1 30 JJEFMM CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCC[C@@H]2C1=O ZINC000100781600 581099174 /nfs/dbraw/zinc/09/91/74/581099174.db2.gz GEJAIAYRQKUFAQ-BHIFYINESA-N -1 1 466.559 4.780 1 30 JJEFMM O=S(=O)(N=C([O-])Nc1ccc(Cl)cc1)c1cc(Br)c(Br)s1 ZINC000026821504 563035611 /nfs/dbraw/zinc/03/56/11/563035611.db2.gz LSQSRTAJOVVERM-UHFFFAOYSA-N -1 1 474.583 4.641 1 30 JJEFMM O=C([N-]S(=O)(=O)c1cc(Br)c(Br)s1)Nc1ccc(Cl)cc1 ZINC000026821504 563035613 /nfs/dbraw/zinc/03/56/13/563035613.db2.gz LSQSRTAJOVVERM-UHFFFAOYSA-N -1 1 474.583 4.641 1 30 JJEFMM CCCCc1[nH+]cc(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C2CC2)cc1 ZINC000027855465 563051937 /nfs/dbraw/zinc/05/19/37/563051937.db2.gz TWPGGMFJTGIQQP-UHFFFAOYSA-N -1 1 481.574 4.694 1 30 JJEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br ZINC000028710463 563076215 /nfs/dbraw/zinc/07/62/15/563076215.db2.gz CGSNLKLIQANFQB-UHFFFAOYSA-N -1 1 486.344 4.532 1 30 JJEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br ZINC000028710463 563076217 /nfs/dbraw/zinc/07/62/17/563076217.db2.gz CGSNLKLIQANFQB-UHFFFAOYSA-N -1 1 486.344 4.532 1 30 JJEFMM C=C(C)[C@H]1Cc2c([O-])c3c(=O)cc4c(c-3oc2C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O)C=CC(C)(C)O4 ZINC000100773657 574418603 /nfs/dbraw/zinc/41/86/03/574418603.db2.gz BPBNMDXSLVPNFT-MRXNPFEDSA-N -1 1 498.531 4.956 1 30 endogenous,in-man JJEFMM CCCc1[nH+]c(CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C2CC2)cc1 ZINC000027869060 563052403 /nfs/dbraw/zinc/05/24/03/563052403.db2.gz KRIXIBKMOZRKEW-UHFFFAOYSA-N -1 1 495.601 4.867 1 30 JJEFMM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)[N-]S(=O)(=O)c3ccccc3Cl)c2c1 ZINC000029041492 563091758 /nfs/dbraw/zinc/09/17/58/563091758.db2.gz DIHOHCOABOMUCZ-UHFFFAOYSA-N -1 1 496.951 4.934 1 30 JJEFMM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC([O-])=NS(=O)(=O)c3ccccc3Cl)c2c1 ZINC000029041492 563091759 /nfs/dbraw/zinc/09/17/59/563091759.db2.gz DIHOHCOABOMUCZ-UHFFFAOYSA-N -1 1 496.951 4.934 1 30 JJEFMM CCCCCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 ZINC000043531601 563170290 /nfs/dbraw/zinc/17/02/90/563170290.db2.gz YDGRCPPTKAIXMZ-UHFFFAOYSA-N -1 1 454.593 4.892 1 30 JJEFMM CCCCCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 ZINC000043531601 563170291 /nfs/dbraw/zinc/17/02/91/563170291.db2.gz YDGRCPPTKAIXMZ-UHFFFAOYSA-N -1 1 454.593 4.892 1 30 JJEFMM CC(C=CC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)[O-])=C/C=C/C(C)(C)O ZINC000049878717 563204548 /nfs/dbraw/zinc/20/45/48/563204548.db2.gz YNABNRDQOVXCGQ-JTYQAOCASA-N -1 1 498.660 4.959 1 30 JJEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000053150618 563205014 /nfs/dbraw/zinc/20/50/14/563205014.db2.gz UNCHODXITJUEHB-SANMLTNESA-N -1 1 485.650 4.993 1 30 JJEFMM N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)[N-]c3ccccc3)ccc1Cl)CCC2 ZINC000013588556 562977612 /nfs/dbraw/zinc/97/76/12/562977612.db2.gz GSSXFSFSSKSNJE-UHFFFAOYSA-N -1 1 457.964 4.815 1 30 JJEFMM C=CC(C)(C)c1c([O-])cc(O)c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O ZINC000014860651 563006430 /nfs/dbraw/zinc/00/64/30/563006430.db2.gz IQYGGNGWJAGSBX-XNTJLPCESA-N -1 1 464.558 4.924 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C=O)cc1 ZINC000028877080 563084458 /nfs/dbraw/zinc/08/44/58/563084458.db2.gz CQMJLKWORTZFPE-UHFFFAOYSA-N -1 1 466.625 4.621 1 30 JJEFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)COC/C1=C\c1ccc(O)c(Br)c1 ZINC000029051652 563093104 /nfs/dbraw/zinc/09/31/04/563093104.db2.gz LCODDPXLJUAIEK-ACFHMISVSA-N -1 1 466.125 4.689 1 30 JJEFMM C=C[C@]1(C)C[C@@H](OC(=O)[N-]C(=O)c2ccc(OC)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000034108729 563112191 /nfs/dbraw/zinc/11/21/91/563112191.db2.gz RUQKGZDUIMYAIL-AWLOPIQPSA-N -1 1 497.632 4.925 1 30 JJEFMM CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCC[C@H]2C1=O ZINC000253644121 581099106 /nfs/dbraw/zinc/09/91/06/581099106.db2.gz GEJAIAYRQKUFAQ-BDTNDASRSA-N -1 1 466.559 4.780 1 30 JJEFMM COc1ccc(-n2nc(C#C[C@H](C)N([O-])C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1 ZINC000028101559 563056072 /nfs/dbraw/zinc/05/60/72/563056072.db2.gz CUUSTGBVBGDOHQ-FQEVSTJZSA-N -1 1 452.514 4.523 1 30 JJEFMM O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028712208 563076866 /nfs/dbraw/zinc/07/68/66/563076866.db2.gz KTDTVCCVXPRGOZ-QQDOKKFESA-N -1 1 484.917 4.680 1 30 JJEFMM O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(NC([O-])=NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028712208 563076867 /nfs/dbraw/zinc/07/68/67/563076867.db2.gz KTDTVCCVXPRGOZ-QQDOKKFESA-N -1 1 484.917 4.680 1 30 JJEFMM CCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000038142591 563131368 /nfs/dbraw/zinc/13/13/68/563131368.db2.gz IWEUQSCUBLQJOC-NRFANRHFSA-N -1 1 451.527 4.704 1 30 JJEFMM C=C(C)[C@@H]1Cc2c([O-])c3c(=O)cc4c(c-3oc2C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O)C=CC(C)(C)O4 ZINC000059762289 574415339 /nfs/dbraw/zinc/41/53/39/574415339.db2.gz BPBNMDXSLVPNFT-INIZCTEOSA-N -1 1 498.531 4.956 1 30 endogenous,in-man JJEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCCC)cc1 ZINC000028710504 563076265 /nfs/dbraw/zinc/07/62/65/563076265.db2.gz JVHVEYUJXYFGMB-UHFFFAOYSA-N -1 1 465.528 4.558 1 30 JJEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCCC)cc1 ZINC000028710504 563076266 /nfs/dbraw/zinc/07/62/66/563076266.db2.gz JVHVEYUJXYFGMB-UHFFFAOYSA-N -1 1 465.528 4.558 1 30 JJEFMM COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)ccc1O ZINC000040873445 563151718 /nfs/dbraw/zinc/15/17/18/563151718.db2.gz ZZVGKJMENXOBTI-VZUCSPMQSA-N -1 1 493.459 4.996 1 30 JJEFMM O=C([N-]S(=O)(=O)c1c(=O)c2ccccc2oc1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000001644387 562922198 /nfs/dbraw/zinc/92/21/98/562922198.db2.gz OYZZTVVOUDYJOP-UHFFFAOYSA-N -1 1 454.891 4.828 1 30 JJEFMM O=c1c2ccccc2oc(-c2ccccc2)c1S(=O)(=O)N=C([O-])Nc1ccc(Cl)cc1 ZINC000001644387 562922199 /nfs/dbraw/zinc/92/21/99/562922199.db2.gz OYZZTVVOUDYJOP-UHFFFAOYSA-N -1 1 454.891 4.828 1 30 JJEFMM COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1 ZINC000028101554 563056051 /nfs/dbraw/zinc/05/60/51/563056051.db2.gz CUUSTGBVBGDOHQ-HXUWFJFHSA-N -1 1 452.514 4.523 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)o1 ZINC000028877116 563084443 /nfs/dbraw/zinc/08/44/43/563084443.db2.gz FYAWTLHQDSWEMV-UHFFFAOYSA-N -1 1 470.613 4.604 1 30 JJEFMM CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCC[C@H]2C1=O ZINC000253644122 581099271 /nfs/dbraw/zinc/09/92/71/581099271.db2.gz GEJAIAYRQKUFAQ-BHDDXSALSA-N -1 1 466.559 4.780 1 30 JJEFMM CCN=C([N-]C(=O)OCC)Nc1ccc2c(c1)Cc1cc(NC(=NC(=O)OCC)NCC)ccc1-2 ZINC000028466400 563065061 /nfs/dbraw/zinc/06/50/61/563065061.db2.gz AVEUBWHMCAOIEP-UHFFFAOYSA-N -1 1 480.569 4.530 1 30 JJEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(C(=O)C=Cc3ccc(F)cc3F)cc2)cc1 ZINC000028712222 563076846 /nfs/dbraw/zinc/07/68/46/563076846.db2.gz LRXVEVNMLUJBTD-NTUHNPAUSA-N -1 1 456.470 4.884 1 30 JJEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(C(=O)C=Cc3ccc(F)cc3F)cc2)cc1 ZINC000028712222 563076847 /nfs/dbraw/zinc/07/68/47/563076847.db2.gz LRXVEVNMLUJBTD-NTUHNPAUSA-N -1 1 456.470 4.884 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CC2)cc1 ZINC000040420719 563141358 /nfs/dbraw/zinc/14/13/58/563141358.db2.gz JIXDDBXAUJUWQY-UHFFFAOYSA-N -1 1 478.636 4.925 1 30 JJEFMM Cc1ccc(S(=O)(=O)[N-]c2cc(C#N)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559221 562974714 /nfs/dbraw/zinc/97/47/14/562974714.db2.gz DPKDWERTWMZACY-MHZLTWQESA-N -1 1 497.580 4.579 1 30 JJEFMM CC(C)Oc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000028469765 563065226 /nfs/dbraw/zinc/06/52/26/563065226.db2.gz OOFULAOEIYJEPO-UHFFFAOYSA-N -1 1 463.669 4.718 1 30 JJEFMM CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000038142616 563131483 /nfs/dbraw/zinc/13/14/83/563131483.db2.gz PMIIRTOUWKTUSF-DORXLWPQSA-N -1 1 463.538 4.870 1 30 JJEFMM Cc1ccc(-c2cc(NCNCCCCS)ccc2C(=O)N[C@@H](CCC(C)C)C(=O)[O-])cc1 ZINC000040975241 563161837 /nfs/dbraw/zinc/16/18/37/563161837.db2.gz DMJINUJHPSSOGZ-DEOSSOPVSA-N -1 1 471.667 4.950 1 30 JJEFMM COc1cc(C(=O)OCC(C)(C)CC2=C([O-])C(=O)c3ccccc3C2=O)c(O)c2ccccc12 ZINC000038846901 560081985 /nfs/dbraw/zinc/08/19/85/560081985.db2.gz QGNLMSYURYKNII-UHFFFAOYSA-N -1 1 460.482 4.862 1 30 biogenic,in-vitro JJEFMM CCOCCn1c(COc2ccc(/C=C/C(=O)c3ccc(C(=O)[O-])cc3O)cc2)nc2ccccc21 ZINC000013761572 562990090 /nfs/dbraw/zinc/99/00/90/562990090.db2.gz QSXKFMBAFURSGT-NTEUORMPSA-N -1 1 486.524 4.952 1 30 JJEFMM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2C2=CCCCC2)n1 ZINC000035953166 563121559 /nfs/dbraw/zinc/12/15/59/563121559.db2.gz BJMQKWRHLJKHOC-UHFFFAOYSA-N -1 1 494.599 4.835 1 30 JJEFMM COc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=C(Sc3nncn3C)C(=O)O2)cc1Cl ZINC000038147923 563131910 /nfs/dbraw/zinc/13/19/10/563131910.db2.gz GCXCWRFPXMMGIU-QFIPXVFZSA-N -1 1 463.987 4.848 1 30 JJEFMM CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCC[C@@H]2C1=O ZINC000100781612 581099214 /nfs/dbraw/zinc/09/92/14/581099214.db2.gz GEJAIAYRQKUFAQ-FSSWDIPSSA-N -1 1 466.559 4.780 1 30 JJEFMM Cc1ccc(S(=O)(=O)[N-]c2cc(C#N)ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559222 562974793 /nfs/dbraw/zinc/97/47/93/562974793.db2.gz DPKDWERTWMZACY-HHHXNRCGSA-N -1 1 497.580 4.579 1 30 JJEFMM CCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[NH3+])OP(=O)([O-])CCCCCCC ZINC000015682446 563011528 /nfs/dbraw/zinc/01/15/28/563011528.db2.gz RCCNUBYROFOKAU-HXUWFJFHSA-N -1 1 489.527 4.997 1 30 in-vivo JJEFMM CCCCCCCCOC[C@H](COP(=O)([O-])OCC[NH3+])O[P@@](=O)([O-])CCCCCCC ZINC000015682446 563011529 /nfs/dbraw/zinc/01/15/29/563011529.db2.gz RCCNUBYROFOKAU-HXUWFJFHSA-N -1 1 489.527 4.997 1 30 in-vivo JJEFMM CCCCCCCCOC[C@H](COP(=O)([O-])OCC[NH3+])O[P@](=O)([O-])CCCCCCC ZINC000015682446 563011530 /nfs/dbraw/zinc/01/15/30/563011530.db2.gz RCCNUBYROFOKAU-HXUWFJFHSA-N -1 1 489.527 4.997 1 30 in-vivo JJEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(C)c1 ZINC000028710514 563076229 /nfs/dbraw/zinc/07/62/29/563076229.db2.gz RZRVLWVDEUKRED-UHFFFAOYSA-N -1 1 455.920 4.731 1 30 JJEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(C)c1 ZINC000028710514 563076231 /nfs/dbraw/zinc/07/62/31/563076231.db2.gz RZRVLWVDEUKRED-UHFFFAOYSA-N -1 1 455.920 4.731 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CNC(C)=O)cc1 ZINC000028877103 563084445 /nfs/dbraw/zinc/08/44/45/563084445.db2.gz HYRREAYQOGPFJG-UHFFFAOYSA-N -1 1 466.625 4.669 1 30 JJEFMM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cccnc4)CC3)cc2C2=CCCCC2)n1 ZINC000035936025 563121410 /nfs/dbraw/zinc/12/14/10/563121410.db2.gz PSWOVPWZYVUKKW-UHFFFAOYSA-N -1 1 480.572 4.906 1 30 JJEFMM CCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000038142592 563131340 /nfs/dbraw/zinc/13/13/40/563131340.db2.gz IWEUQSCUBLQJOC-OAQYLSRUSA-N -1 1 451.527 4.704 1 30 JJEFMM COc1ccc(CC[C@]2(C3CCCC3)CC([O-])=C(Sc3nncn3C)C(=O)O2)cc1Cl ZINC000038147922 563131876 /nfs/dbraw/zinc/13/18/76/563131876.db2.gz GCXCWRFPXMMGIU-JOCHJYFZSA-N -1 1 463.987 4.848 1 30 JJEFMM Cc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N([O-])C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008667143 525966370 /nfs/dbraw/zinc/96/63/70/525966370.db2.gz QGMUJAJUHIUGKH-CTPANLQCSA-N -1 1 459.553 4.599 1 30 JJEFMM Nc1ccccc1NC(=O)C#Cc1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000013493401 562970317 /nfs/dbraw/zinc/97/03/17/562970317.db2.gz DMOIWKDIGHSYIE-UHFFFAOYSA-N -1 1 467.550 4.727 1 30 JJEFMM Cc1cc(SC2=C([O-])C[C@](CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026383658 563026901 /nfs/dbraw/zinc/02/69/01/563026901.db2.gz UNCHODXITJUEHB-AREMUKBSSA-N -1 1 485.650 4.993 1 30 JJEFMM COc1ccc([C@@H](C2=C([O-])C(=O)c3ccccc3C2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000028218669 563057799 /nfs/dbraw/zinc/05/77/99/563057799.db2.gz KLAYFHKDRJSYMZ-HSZRJFAPSA-N -1 1 456.494 4.908 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)CC#N)cc1 ZINC000028877094 563084466 /nfs/dbraw/zinc/08/44/66/563084466.db2.gz PGDXJLQKMRYDSK-UHFFFAOYSA-N -1 1 477.652 4.988 1 30 JJEFMM CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000038142618 563131454 /nfs/dbraw/zinc/13/14/54/563131454.db2.gz PMIIRTOUWKTUSF-VQKOGROQSA-N -1 1 463.538 4.870 1 30 JJEFMM C=C(C)[C@H](O)CC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000040862075 563150269 /nfs/dbraw/zinc/15/02/69/563150269.db2.gz JDLZAZIAVULNSS-NQBNDSGGSA-N -1 1 454.519 4.725 1 30 JJEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)C)cc1 ZINC000003959341 562930999 /nfs/dbraw/zinc/93/09/99/562930999.db2.gz MJVHOJCMTONSPL-UHFFFAOYSA-N -1 1 480.652 4.664 1 30 JJEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000028710469 563076166 /nfs/dbraw/zinc/07/61/66/563076166.db2.gz CXCPDVXKCNGNCA-UHFFFAOYSA-N -1 1 486.344 4.532 1 30 JJEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000028710469 563076167 /nfs/dbraw/zinc/07/61/67/563076167.db2.gz CXCPDVXKCNGNCA-UHFFFAOYSA-N -1 1 486.344 4.532 1 30 JJEFMM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1 ZINC000035953165 563121540 /nfs/dbraw/zinc/12/15/40/563121540.db2.gz ZSVFWIDDNJEWEB-UHFFFAOYSA-N -1 1 494.599 4.835 1 30 JJEFMM CCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000038142577 563131356 /nfs/dbraw/zinc/13/13/56/563131356.db2.gz MBLVXQPJYCMRNA-GLBTYYSXSA-N -1 1 463.538 4.713 1 30 JJEFMM C=C[C@]1(C)C[C@@H](OC(=O)[N-]C(=O)c2ccc(O)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000045320025 563187899 /nfs/dbraw/zinc/18/78/99/563187899.db2.gz WCSLWLXHOXMSMA-BGRQNGEGSA-N -1 1 483.605 4.622 1 30 JJEFMM C=C[C@]1(C)C[C@@H](OC(=O)[N-]C(=O)c2ccc(OC)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000034108733 563112154 /nfs/dbraw/zinc/11/21/54/563112154.db2.gz RUQKGZDUIMYAIL-CZJOGIJPSA-N -1 1 497.632 4.925 1 30 JJEFMM C=C(C)[C@@H](O)CC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000040862077 563150231 /nfs/dbraw/zinc/15/02/31/563150231.db2.gz JDLZAZIAVULNSS-UOUKLQQLSA-N -1 1 454.519 4.725 1 30 JJEFMM CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000043649444 563170927 /nfs/dbraw/zinc/17/09/27/563170927.db2.gz LLWUXQPIUUIRLI-RTWAWAEBSA-N -1 1 494.610 4.908 1 30 JJEFMM CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCC[C@@H]2C1=O ZINC000100781592 581099050 /nfs/dbraw/zinc/09/90/50/581099050.db2.gz GEJAIAYRQKUFAQ-FDFHNCONSA-N -1 1 466.559 4.780 1 30 JJEFMM CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCC[C@@H]2C1=O ZINC000100781605 581099080 /nfs/dbraw/zinc/09/90/80/581099080.db2.gz GEJAIAYRQKUFAQ-FKBYEOEOSA-N -1 1 466.559 4.780 1 30 JJEFMM