smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000004411270 194389654 /nfs/dbraw/zinc/38/96/54/194389654.db2.gz TVWOWDDBXAFQDG-QURGRASLSA-N -2 0 458.473 4.607 50 10 in-vitro JJCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000008742515 554645159 /nfs/dbraw/zinc/64/51/59/554645159.db2.gz KITJQTFKMXJQHK-UDWIEESQSA-N -2 0 463.877 4.952 50 10 JJCARL CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1 ZINC000008951982 554835379 /nfs/dbraw/zinc/83/53/79/554835379.db2.gz IYZRWSOXNHMGDF-JTMDUIFQSA-N -2 0 458.470 4.825 50 10 JJCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000009310901 555086975 /nfs/dbraw/zinc/08/69/75/555086975.db2.gz KYDIALMWTSAEFZ-WQRHYEAKSA-N -2 0 464.861 4.581 50 10 JJCARL O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4Cl)C3=O)o2)c1 ZINC000013748831 555607750 /nfs/dbraw/zinc/60/77/50/555607750.db2.gz LJANPLWACDDTLM-GXDHUFHOSA-N -2 0 471.252 4.822 50 10 JJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000013810513 555625818 /nfs/dbraw/zinc/62/58/18/555625818.db2.gz SQUODJLRYQHEDO-UDWIEESQSA-N -2 0 490.443 4.618 50 10 JJCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000014010783 555670291 /nfs/dbraw/zinc/67/02/91/555670291.db2.gz ATIGYGFXQQREGY-GZTJUZNOSA-N -2 0 466.833 4.814 50 10 JJCARL CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000015821918 556010425 /nfs/dbraw/zinc/01/04/25/556010425.db2.gz JCLJFOCQHKZXOC-PXLXIMEGSA-N -2 0 486.480 4.869 50 10 JJCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000015835932 556020629 /nfs/dbraw/zinc/02/06/29/556020629.db2.gz PUEKVQNHWUSTRO-VZUCSPMQSA-N -2 0 466.233 4.513 50 10 JJCARL O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)o1 ZINC000002971530 194188845 /nfs/dbraw/zinc/18/88/45/194188845.db2.gz QATPFAHCCRNRLX-GXDHUFHOSA-N -2 0 487.320 4.783 50 10 JJCARL O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1cccc2ccccc21 ZINC000003954011 194367289 /nfs/dbraw/zinc/36/72/89/194367289.db2.gz HOQKGCIZHZIZQS-QURGRASLSA-N -2 0 458.473 4.607 50 10 in-vitro JJCARL COc1ccccc1N1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[N-]C1=S ZINC000033333324 524533093 /nfs/dbraw/zinc/53/30/93/524533093.db2.gz ZJCBBPFMUONIAU-RVDMUPIBSA-N -2 0 482.901 4.978 50 10 JJCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000033333320 526090368 /nfs/dbraw/zinc/09/03/68/526090368.db2.gz SFRAROVBRVKZJH-JAIQZWGSSA-N -2 0 477.904 4.948 50 10 JJCARL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1Cl ZINC000002288058 554133790 /nfs/dbraw/zinc/13/37/90/554133790.db2.gz QEVYIXMWSFXXCC-MHWRWJLKSA-N -2 0 487.320 4.783 50 10 JJCARL O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4)C3=O)o2)c1 ZINC000002782958 554342844 /nfs/dbraw/zinc/34/28/44/554342844.db2.gz PCSSGPWHLIHJIK-MHWRWJLKSA-N -2 0 487.320 4.783 50 10 JJCARL Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)c1 ZINC000002817188 554363225 /nfs/dbraw/zinc/36/32/25/554363225.db2.gz SLDMNGLRCMKBSY-WOJGMQOQSA-N -2 0 480.929 4.746 50 10 JJCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000008738851 554640708 /nfs/dbraw/zinc/64/07/08/554640708.db2.gz LICHYHVGCGPWBN-KGENOOAVSA-N -2 0 456.454 4.779 50 10 JJCARL O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)ccc1Cl ZINC000008853430 554749520 /nfs/dbraw/zinc/74/95/20/554749520.db2.gz WLQQMFYMGLVBFP-YBEGLDIGSA-N -2 0 487.693 4.522 50 10 JJCARL Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)[N-]C2=S)cc1Cl ZINC000009262695 555037522 /nfs/dbraw/zinc/03/75/22/555037522.db2.gz ZJZWIIADOSLOLX-WOJGMQOQSA-N -2 0 480.929 4.746 50 10 JJCARL Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000017209340 556241798 /nfs/dbraw/zinc/24/17/98/556241798.db2.gz WRASOGFNVCPYLV-RGVLZGJSSA-N -2 0 463.490 4.603 50 10 JJCARL Cc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1 ZINC000102101811 569809692 /nfs/dbraw/zinc/80/96/92/569809692.db2.gz DRAIHHFNTHMOND-ZGBROZEESA-N -2 0 450.476 4.601 50 10 JJCARL COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)[N-]C2=S)cc1 ZINC000033334245 524383995 /nfs/dbraw/zinc/38/39/95/524383995.db2.gz GWBYODUAGHKVDL-BKUYFWCQSA-N -2 0 489.553 4.781 50 10 JJCARL COc1ccc(N2C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000033333694 524384026 /nfs/dbraw/zinc/38/40/26/524384026.db2.gz NRNJDUCMNOYFPM-BOPFTXTBSA-N -2 0 482.901 4.978 50 10 JJCARL O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)cc2)c1 ZINC000013809924 526389969 /nfs/dbraw/zinc/38/99/69/526389969.db2.gz GDYMLGRDHRHXGG-UYRXBGFRSA-N -2 0 460.417 4.610 50 10 JJCARL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)o2)cc1 ZINC000002076375 554024829 /nfs/dbraw/zinc/02/48/29/554024829.db2.gz DUDXZYLGXTZTGT-GXDHUFHOSA-N -2 0 487.320 4.783 50 10 JJCARL O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000008770028 554670307 /nfs/dbraw/zinc/67/03/07/554670307.db2.gz PGWPLCKAJYHEBE-GZTJUZNOSA-N -2 0 452.875 4.541 50 10 JJCARL Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O ZINC000009324321 555096993 /nfs/dbraw/zinc/09/69/93/555096993.db2.gz PUBJJQRSIDRMTF-GDNBJRDFSA-N -2 0 485.279 4.926 50 10 JJCARL CC(C)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000013073965 556274297 /nfs/dbraw/zinc/27/42/97/556274297.db2.gz OFQMXLJIUSQZOS-CJMVGXJBSA-N -2 0 459.545 4.589 50 10 JJCARL COc1ccccc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000101346703 569793985 /nfs/dbraw/zinc/79/39/85/569793985.db2.gz MJBHSSASJKNIBZ-RCCKNPSSSA-N -2 0 496.976 4.868 50 10 JJCARL CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008997319 194500962 /nfs/dbraw/zinc/50/09/62/194500962.db2.gz IDVZGNZXPWMXMJ-HYARGMPZSA-N -2 0 473.554 4.597 50 10 JJCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000009907492 195018022 /nfs/dbraw/zinc/01/80/22/195018022.db2.gz FQBWZPUZWRFWLW-XDHOZWIPSA-N -2 0 491.931 4.729 50 10 JJCARL COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1C(=O)[O-] ZINC000033396928 523416114 /nfs/dbraw/zinc/41/61/14/523416114.db2.gz SNOBFEFWJDTWBN-GHXNOFRVSA-N -2 0 468.771 4.572 50 10 JJCARL COc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)[N-]C2=S)cc1 ZINC000002811587 524382631 /nfs/dbraw/zinc/38/26/31/524382631.db2.gz MXMMJWMYQVHJHA-UNOMPAQXSA-N -2 0 462.483 4.633 50 10 JJCARL O=C([O-])c1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1 ZINC000033286235 526342207 /nfs/dbraw/zinc/34/22/07/526342207.db2.gz IQRUHTBIEWHPTI-XSFVSMFZSA-N -2 0 458.495 4.635 50 10 JJCARL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)o2)c1 ZINC000012468613 526344731 /nfs/dbraw/zinc/34/47/31/526344731.db2.gz KUQNNBQXOVKGGI-ZDLGFXPLSA-N -2 0 496.478 4.657 50 10 JJCARL COc1ccccc1N1C(=O)C(=Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[N-]C1=S ZINC000002065757 554019750 /nfs/dbraw/zinc/01/97/50/554019750.db2.gz DQIDRYTUVQVPAV-ATVHPVEESA-N -2 0 462.483 4.633 50 10 JJCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)c1 ZINC000008742942 554645622 /nfs/dbraw/zinc/64/56/22/554645622.db2.gz KNQAAGVIZGLOPX-HYARGMPZSA-N -2 0 456.454 4.779 50 10 JJCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)c1C ZINC000019996613 555577118 /nfs/dbraw/zinc/57/71/18/555577118.db2.gz XDBJFOKJJUAEFO-BOPFTXTBSA-N -2 0 464.861 4.786 50 10 JJCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S ZINC000010232843 555657435 /nfs/dbraw/zinc/65/74/35/555657435.db2.gz ZCQMNKWUGCZPDG-QENILXLESA-N -2 0 486.354 4.773 50 10 JJCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000014010704 555669910 /nfs/dbraw/zinc/66/99/10/555669910.db2.gz YABYFDRDESRJQJ-WZUFQYTHSA-N -2 0 469.664 4.617 50 10 JJCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000020233250 555724199 /nfs/dbraw/zinc/72/41/99/555724199.db2.gz LMMIENATFTZTGH-UDWIEESQSA-N -2 0 477.904 4.948 50 10 JJCARL O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)o2)c1 ZINC000015723317 555958375 /nfs/dbraw/zinc/95/83/75/555958375.db2.gz RRHCWOKMIIRTSK-BOPFTXTBSA-N -2 0 481.258 4.914 50 10 JJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000012363716 555958967 /nfs/dbraw/zinc/95/89/67/555958967.db2.gz WYHACCMWXUJXHT-LDADJPATSA-N -2 0 493.972 4.585 50 10 JJCARL COc1ccccc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000008575656 569592022 /nfs/dbraw/zinc/59/20/22/569592022.db2.gz ZCPVEOPOWIYIKC-CJLVFECKSA-N -2 0 476.558 4.523 50 10 JJCARL CCOc1ccccc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000095470865 569723352 /nfs/dbraw/zinc/72/33/52/569723352.db2.gz LXJPKKFDAKPBDK-HAVVHWLPSA-N -2 0 490.585 4.913 50 10 JJCARL O=C([O-])c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(F)cc3)C2=O)cc1 ZINC000002989822 194196209 /nfs/dbraw/zinc/19/62/09/194196209.db2.gz ILHDOYQHYOYQNO-MOSHPQCFSA-N -2 0 460.417 4.610 50 10 JJCARL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)o1 ZINC000009907494 195018146 /nfs/dbraw/zinc/01/81/46/195018146.db2.gz VIERZYUAGWXTOL-GZTJUZNOSA-N -2 0 464.861 4.581 50 10 JJCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S ZINC000009884823 195014004 /nfs/dbraw/zinc/01/40/04/195014004.db2.gz QQHCIWOUJKIMQU-ZBQKXELDSA-N -2 0 486.354 4.773 50 10 JJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000009933806 195025818 /nfs/dbraw/zinc/02/58/18/195025818.db2.gz MKSWMWYSSSZAJK-CIAFOILYSA-N -2 0 487.581 4.549 50 10 JJCARL Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1Cl ZINC000059416943 195399493 /nfs/dbraw/zinc/39/94/93/195399493.db2.gz APKYSAKUXLQUFN-MHWRWJLKSA-N -2 0 457.269 4.721 50 10 JJCARL CC(=Nc1cc([N+](=O)[O-])ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000004395085 518475525 /nfs/dbraw/zinc/47/55/25/518475525.db2.gz NPEOAPLOQLMKRP-DHDCSXOGSA-N -2 0 463.397 4.561 50 10 JJCARL CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000012412772 520894260 /nfs/dbraw/zinc/89/42/60/520894260.db2.gz ZCAKEHCEAIODEQ-BOPFTXTBSA-N -2 0 450.834 4.803 50 10 JJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000008769937 554670257 /nfs/dbraw/zinc/67/02/57/554670257.db2.gz JHSJZGQFAWCBIN-LDADJPATSA-N -2 0 490.443 4.618 50 10 JJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000013809803 555624527 /nfs/dbraw/zinc/62/45/27/555624527.db2.gz JHSJZGQFAWCBIN-PDGQHHTCSA-N -2 0 490.443 4.618 50 10 JJCARL O=C([O-])c1cc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl ZINC000017045618 556210777 /nfs/dbraw/zinc/21/07/77/556210777.db2.gz OAESRWZQBCWASH-MHWRWJLKSA-N -2 0 471.252 4.822 50 10 JJCARL O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)o2)c1 ZINC000017197776 556239251 /nfs/dbraw/zinc/23/92/51/556239251.db2.gz JIENTYPPRFCUSK-WJDWOHSUSA-N -2 0 452.875 4.970 50 10 JJCARL O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)cc1Cl ZINC000027501228 556282092 /nfs/dbraw/zinc/28/20/92/556282092.db2.gz RTHXSOWQONIRTR-YBEGLDIGSA-N -2 0 487.693 4.522 50 10 JJCARL O=C1[N-]C(=S)N=C([O-])/C1=C/c1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O ZINC000001177569 194062328 /nfs/dbraw/zinc/06/23/28/194062328.db2.gz GUADQDYGYUHNSC-UHFFFAOYSA-N -2 0 492.516 4.554 50 10 JJCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)cc1 ZINC000008771718 521036694 /nfs/dbraw/zinc/03/66/94/521036694.db2.gz MKDKEOQAOFOPFG-HZHRSRAPSA-N -2 0 486.480 4.869 50 10 JJCARL Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)o1 ZINC000002427960 554203118 /nfs/dbraw/zinc/20/31/18/554203118.db2.gz WUZLVPHFLNWZLX-XNTDXEJSSA-N -2 0 485.279 4.926 50 10 JJCARL O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)o2)c1 ZINC000008768910 554669633 /nfs/dbraw/zinc/66/96/33/554669633.db2.gz DVUYRHITJLAVJP-GZTJUZNOSA-N -2 0 452.875 4.541 50 10 JJCARL O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)cc2)cc1 ZINC000017196074 556238399 /nfs/dbraw/zinc/23/83/99/556238399.db2.gz DWZCSLLHSBADOY-UYRXBGFRSA-N -2 0 476.485 4.775 50 10 JJCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S ZINC000009884805 195014058 /nfs/dbraw/zinc/01/40/58/195014058.db2.gz ZCQMNKWUGCZPDG-ZBQKXELDSA-N -2 0 486.354 4.773 50 10 JJCARL O=C([O-])c1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 ZINC000016226288 526342892 /nfs/dbraw/zinc/34/28/92/526342892.db2.gz GCPVSCFNRRBSRE-MOSHPQCFSA-N -2 0 460.417 4.610 50 10 JJCARL 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O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)c1 ZINC000009234548 194620761 /nfs/dbraw/zinc/62/07/61/194620761.db2.gz DKKLRRUCMOQNHM-VXLYETTFSA-N -2 0 467.430 4.719 50 10 JJCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S ZINC000009884822 195013927 /nfs/dbraw/zinc/01/39/27/195013927.db2.gz QQHCIWOUJKIMQU-ACLQVGRQSA-N -2 0 486.354 4.773 50 10 JJCARL CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000033420285 520921947 /nfs/dbraw/zinc/92/19/47/520921947.db2.gz JCLJFOCQHKZXOC-JCMHNJIXSA-N -2 0 486.480 4.869 50 10 JJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000002127684 554058779 /nfs/dbraw/zinc/05/87/79/554058779.db2.gz ZFRGXPPHYMIPQO-XDHOZWIPSA-N -2 0 493.972 4.585 50 10 JJCARL CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)[N-]C2=S)cc1 ZINC000002873462 554396875 /nfs/dbraw/zinc/39/68/75/554396875.db2.gz GMURYYUMLUVQGT-LDADJPATSA-N -2 0 496.928 4.528 50 10 JJCARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000008738670 554640362 /nfs/dbraw/zinc/64/03/62/554640362.db2.gz YFFMOYQMVIRFAU-GZTJUZNOSA-N -2 0 497.326 4.650 50 10 JJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000008767155 554667703 /nfs/dbraw/zinc/66/77/03/554667703.db2.gz PKEQQFQJLNYMLM-MOSHPQCFSA-N -2 0 486.480 4.788 50 10 JJCARL O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl ZINC000009310074 555085480 /nfs/dbraw/zinc/08/54/80/555085480.db2.gz OAESRWZQBCWASH-YBEGLDIGSA-N -2 0 471.252 4.618 50 10 JJCARL COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)[N-]C2=S)cc1 ZINC000020025629 555603466 /nfs/dbraw/zinc/60/34/66/555603466.db2.gz SIEJUTUWEKUJGP-BOPFTXTBSA-N -2 0 482.901 4.978 50 10 JJCARL O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000001186598 527057027 /nfs/dbraw/zinc/05/70/27/527057027.db2.gz CTRUDERMAQFRDL-XBXARRHUSA-N -2 0 462.141 4.837 50 10 JJCARL O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000012358989 527260295 /nfs/dbraw/zinc/26/02/95/527260295.db2.gz TVWOWDDBXAFQDG-DQRAZIAOSA-N -2 0 458.473 4.607 50 10 endogenous,in-man JJCARL CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000009295819 555072110 /nfs/dbraw/zinc/07/21/10/555072110.db2.gz RZOULBXFMNCMDN-QNGOZBTKSA-N -2 0 474.538 4.819 50 10 JJCARL CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1 ZINC000009428310 555193956 /nfs/dbraw/zinc/19/39/56/555193956.db2.gz IYZRWSOXNHMGDF-XWCAUFEOSA-N -2 0 458.470 4.825 50 10 JJCARL CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1 ZINC000013800148 555621068 /nfs/dbraw/zinc/62/10/68/555621068.db2.gz KACPTEVDOLDBCA-PDGQHHTCSA-N -2 0 480.860 4.568 50 10 JJCARL O=C([O-])c1cccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc5ccccc5c4)C3=O)o2)c1 ZINC000012360502 555957497 /nfs/dbraw/zinc/95/74/97/555957497.db2.gz VWDIIIMGFDBBMR-KGENOOAVSA-N -2 0 468.490 4.629 50 10 JJCARL O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000012428630 555979864 /nfs/dbraw/zinc/97/98/64/555979864.db2.gz MNEKPNYNUBVLFI-YBEGLDIGSA-N -2 0 487.693 4.522 50 10 JJCARL CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000100423359 569760004 /nfs/dbraw/zinc/76/00/04/569760004.db2.gz XRQUUUVEHWJXSU-NKFKGCMQSA-N -2 0 493.589 4.981 50 10 JJCARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)o1 ZINC000001131064 194039100 /nfs/dbraw/zinc/03/91/00/194039100.db2.gz CHONILMKDCDFRI-GZTJUZNOSA-N -2 0 480.929 4.746 50 10 JJCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1Cl ZINC000009322180 194691282 /nfs/dbraw/zinc/69/12/82/194691282.db2.gz VICPOKTXUUMOQD-WQRHYEAKSA-N -2 0 464.861 4.581 50 10 JJCARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3[O-])cc2)n1 ZINC000009934534 195027318 /nfs/dbraw/zinc/02/73/18/195027318.db2.gz YJGWBNJIXDABTG-UHFFFAOYSA-N -2 0 453.351 4.519 50 10 JJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000002142082 554064490 /nfs/dbraw/zinc/06/44/90/554064490.db2.gz APPZCNUWDLUGJZ-YBFXNURJSA-N -2 0 493.972 4.585 50 10 JJCARL Cc1ccc(N2C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)[N-]C2=S)cc1 ZINC000008739940 554641730 /nfs/dbraw/zinc/64/17/30/554641730.db2.gz GDLZAHPOARCLIC-HYARGMPZSA-N -2 0 472.522 4.515 50 10 JJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000008742473 554645057 /nfs/dbraw/zinc/64/50/57/554645057.db2.gz CGPBDIKUCQOWOH-FYJGNVAPSA-N -2 0 486.480 4.788 50 10 JJCARL CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008744447 554647797 /nfs/dbraw/zinc/64/77/97/554647797.db2.gz WOAMSQSMAVGJQT-HYARGMPZSA-N -2 0 473.554 4.597 50 10 JJCARL O=C([O-])c1cc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)o2)ccc1Cl ZINC000009041820 554869029 /nfs/dbraw/zinc/86/90/29/554869029.db2.gz GVYUQUMLKUTSBQ-WJDWOHSUSA-N -2 0 452.875 4.541 50 10 JJCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1Cl ZINC000009322176 555095998 /nfs/dbraw/zinc/09/59/98/555095998.db2.gz CHLQDVQYYUZQQR-YBEGLDIGSA-N -2 0 485.279 4.926 50 10 JJCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S ZINC000010232804 555657400 /nfs/dbraw/zinc/65/74/00/555657400.db2.gz QQHCIWOUJKIMQU-QENILXLESA-N -2 0 486.354 4.773 50 10 JJCARL O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000033839051 569636145 /nfs/dbraw/zinc/63/61/45/569636145.db2.gz NLWPUNWFCUWCEU-QURGRASLSA-N -2 0 458.473 4.607 50 10 endogenous,in-man JJCARL O=C([O-])c1cccc(-n2cccc2C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000034388635 569640086 /nfs/dbraw/zinc/64/00/86/569640086.db2.gz CSSAYQKDDVFGIT-PDGQHHTCSA-N -2 0 451.891 4.501 50 10 JJCARL O=C([O-])c1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000085875392 569715738 /nfs/dbraw/zinc/71/57/38/569715738.db2.gz HDAWWMKRVPCXPU-UHFFFAOYSA-N -2 0 459.458 4.906 50 10 biogenic JJCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1cccc2ccccc21 ZINC000003954012 194367236 /nfs/dbraw/zinc/36/72/36/194367236.db2.gz AIOLRLMFOWGSPL-QURGRASLSA-N -2 0 458.473 4.607 50 10 in-vitro JJCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S ZINC000009884803 195014038 /nfs/dbraw/zinc/01/40/38/195014038.db2.gz ZCQMNKWUGCZPDG-ACLQVGRQSA-N -2 0 486.354 4.773 50 10 JJCARL O=C([O-])c1cc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)ccc1Cl ZINC000014010767 526340964 /nfs/dbraw/zinc/34/09/64/526340964.db2.gz AOWMNUHSJLERCJ-DHDCSXOGSA-N -2 0 480.816 4.534 50 10 JJCARL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)[O-])cc4)N=C3C(F)(F)F)o2)cc1 ZINC000002995836 554421661 /nfs/dbraw/zinc/42/16/61/554421661.db2.gz USDDOGIVVBFMAB-BOPFTXTBSA-N -2 0 470.359 4.692 50 10 JJCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1Cl ZINC000009259974 555034468 /nfs/dbraw/zinc/03/44/68/555034468.db2.gz UDUSJSDJPNPLLM-NDENLUEZSA-N -2 0 490.899 4.592 50 10 JJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000009264465 555039578 /nfs/dbraw/zinc/03/95/78/555039578.db2.gz ZSZKMFOQMZPJMR-FYJGNVAPSA-N -2 0 487.581 4.549 50 10 JJCARL Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000009311525 555088017 /nfs/dbraw/zinc/08/80/17/555088017.db2.gz APPZCNUWDLUGJZ-ODLFYWEKSA-N -2 0 493.972 4.585 50 10 JJCARL O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)cc2)c1 ZINC000013801307 555621905 /nfs/dbraw/zinc/62/19/05/555621905.db2.gz HJEZKAMTVRSKSQ-STZFKDTASA-N -2 0 458.495 4.635 50 10 JJCARL O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(c4cccc(F)c4)C3=O)cc2)c1 ZINC000013809785 555624537 /nfs/dbraw/zinc/62/45/37/555624537.db2.gz PTRRLHMVFLRPIY-CIAFOILYSA-N -2 0 460.417 4.610 50 10 JJCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1 ZINC000013809832 555624553 /nfs/dbraw/zinc/62/45/53/555624553.db2.gz LBZMWEODGUDEKK-HAHDFKILSA-N -2 0 486.480 4.869 50 10 JJCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S ZINC000010232844 555657461 /nfs/dbraw/zinc/65/74/61/555657461.db2.gz ZCQMNKWUGCZPDG-UGMNDJHYSA-N -2 0 486.354 4.773 50 10 JJCARL O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000245189324 570054576 /nfs/dbraw/zinc/05/45/76/570054576.db2.gz TVWOWDDBXAFQDG-UHFFFAOYSA-N -2 0 458.473 4.607 50 10 JJCARL