smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135741 194562631 /nfs/dbraw/zinc/56/26/31/194562631.db2.gz CCKQGUNHCRLSNC-HSZRJFAPSA-N 0 1 450.583 3.360 50 10 JGCAMN CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135739 194562717 /nfs/dbraw/zinc/56/27/17/194562717.db2.gz CCKQGUNHCRLSNC-QHCPKHFHSA-N 0 1 450.583 3.360 50 10 JGCAMN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(c2cccc3ccccc32)C1=O ZINC000020357409 523592338 /nfs/dbraw/zinc/59/23/38/523592338.db2.gz IBYAIFGVQKACKH-GFCAVMEOSA-N 0 1 498.564 3.327 50 10 JGCAMN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(c2cccc3ccccc32)C1=O ZINC000020357410 523908408 /nfs/dbraw/zinc/90/84/08/523908408.db2.gz IBYAIFGVQKACKH-QDUHJBTASA-N 0 1 498.564 3.327 50 10 JGCAMN CN1CCN([C@@H](CNC(=O)COc2ccc(Cl)cc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734727 523918826 /nfs/dbraw/zinc/91/88/26/523918826.db2.gz GUANROYXWQRPOQ-DEOSSOPVSA-N 0 1 457.018 3.206 50 10 JGCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(I)o1 ZINC000001198657 527054967 /nfs/dbraw/zinc/05/49/67/527054967.db2.gz UZLQMTQEYWGCCO-YRNVUSSQSA-N 0 1 458.664 3.369 50 10 JGCAMN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000002273132 554127844 /nfs/dbraw/zinc/12/78/44/554127844.db2.gz ITUXBLXIVPAVIP-IYWFSZBXSA-N 0 1 471.652 3.145 50 10 JGCAMN CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)[nH]c2ccccc21 ZINC000002427634 554202731 /nfs/dbraw/zinc/20/27/31/554202731.db2.gz HIGVRFZPACLGNT-RGEXLXHISA-N 0 1 460.559 3.376 50 10 JGCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(I)o1 ZINC000006997568 554563165 /nfs/dbraw/zinc/56/31/65/554563165.db2.gz UZLQMTQEYWGCCO-XFFZJAGNSA-N 0 1 458.664 3.369 50 10 JGCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1OC ZINC000008799009 554686682 /nfs/dbraw/zinc/68/66/82/554686682.db2.gz GDQUWAJNZBDLHI-QFIPXVFZSA-N 0 1 459.612 3.202 50 10 JGCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c(OC)c1 ZINC000008799131 554686739 /nfs/dbraw/zinc/68/67/39/554686739.db2.gz OUVWBDAITPMPPB-JOCHJYFZSA-N 0 1 459.612 3.202 50 10 JGCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNc3cccc(-c4ccc(CO)o4)c3)C2=O)cc1OC ZINC000008992367 554853324 /nfs/dbraw/zinc/85/33/24/554853324.db2.gz FRGZWCMVEYXFBB-XSFVSMFZSA-N 0 1 491.500 3.073 50 10 JGCAMN CCCCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C1=O ZINC000009335025 555102505 /nfs/dbraw/zinc/10/25/05/555102505.db2.gz NNHHKMFAHHOJMF-STZFKDTASA-N 0 1 465.506 3.495 50 10 JGCAMN COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cc(Cl)ccc1[O-])CC2 ZINC000014532335 555819996 /nfs/dbraw/zinc/81/99/96/555819996.db2.gz NZHKLJDZJVIZES-UHFFFAOYSA-N 0 1 487.000 3.319 50 10 JGCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3ccccc3c2)N2CCN(C)CC2)cc1 ZINC000022666159 555941803 /nfs/dbraw/zinc/94/18/03/555941803.db2.gz XVBCMKWZRCWJMM-VWLOTQADSA-N 0 1 452.624 3.173 50 10 JGCAMN O=C(c1cccs1)N1CC[NH+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023956324 556105206 /nfs/dbraw/zinc/10/52/06/556105206.db2.gz JULIEXUJKOQJNG-UHFFFAOYSA-N 0 1 465.575 3.037 50 10 JGCAMN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007911 556199122 /nfs/dbraw/zinc/19/91/22/556199122.db2.gz YTCCMRQKYHSDAL-QHCPKHFHSA-N 0 1 450.583 3.278 50 10 JGCAMN O=C(C[C@@H](c1cccc2cccnc21)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217926753 569882151 /nfs/dbraw/zinc/88/21/51/569882151.db2.gz FPKJHDTXFSIWBX-FQEVSTJZSA-N 0 1 496.523 3.240 50 10 JGCAMN O=C(C[C@@H](c1ccnc2ccccc21)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230463133 570046394 /nfs/dbraw/zinc/04/63/94/570046394.db2.gz RGAXXDHCNLZMHF-FQEVSTJZSA-N 0 1 496.523 3.240 50 10 JGCAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Br)ccc3OCC)C2=O)cc1 ZINC000001192377 194066184 /nfs/dbraw/zinc/06/61/84/194066184.db2.gz LETRPNVVQABNCQ-ATVHPVEESA-N 0 1 459.296 3.486 50 10 JGCAMN CCc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009933316 195024930 /nfs/dbraw/zinc/02/49/30/195024930.db2.gz DHGMHVHSFNSNTI-GZTJUZNOSA-N 0 1 454.504 3.481 50 10 JGCAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000008660799 521489287 /nfs/dbraw/zinc/48/92/87/521489287.db2.gz ATXNEARNPPRMRP-WJDWOHSUSA-N 0 1 458.312 3.153 50 10 JGCAMN COc1cc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OC(C)=O ZINC000033333426 521964023 /nfs/dbraw/zinc/96/40/23/521964023.db2.gz HIAHMCRLZOBVJB-LZYBPNLTSA-N 0 1 459.296 3.461 50 10 JGCAMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000001160719 522788917 /nfs/dbraw/zinc/78/89/17/522788917.db2.gz IJQDNWSSZAAEFD-AWNIVKPZSA-N 0 1 465.300 3.437 50 10 JGCAMN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3Br)N3CCN(C)CC3)ccc21 ZINC000022733763 523998479 /nfs/dbraw/zinc/99/84/79/523998479.db2.gz AEQBJQMABLVCDK-JOCHJYFZSA-N 0 1 457.416 3.160 50 10 JGCAMN CN1CCc2cc([C@H](CNS(=O)(=O)c3cccc4ccccc43)N3CCN(C)CC3)ccc21 ZINC000022735882 523999308 /nfs/dbraw/zinc/99/93/08/523999308.db2.gz XHMMALANHTVKBZ-VWLOTQADSA-N 0 1 464.635 3.099 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CCCN(c4nc5ccccc5[nH]4)C3)CC2)cc1 ZINC000033071804 524424143 /nfs/dbraw/zinc/42/41/43/524424143.db2.gz JEHGVFGTBAKAPT-OAQYLSRUSA-N 0 1 476.625 3.116 50 10 JGCAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)cc1Cl ZINC000022735297 525003263 /nfs/dbraw/zinc/00/32/63/525003263.db2.gz INCDUYDNENYONW-DEOSSOPVSA-N 0 1 484.044 3.074 50 10 JGCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1OC ZINC000008801560 554686955 /nfs/dbraw/zinc/68/69/55/554686955.db2.gz KJIHZCRVWCEARQ-JOCHJYFZSA-N 0 1 459.612 3.202 50 10 JGCAMN COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1 ZINC000008801552 554686980 /nfs/dbraw/zinc/68/69/80/554686980.db2.gz FJQQSJQUHXCLOT-JOCHJYFZSA-N 0 1 459.612 3.202 50 10 JGCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccccc1C ZINC000008951809 554834928 /nfs/dbraw/zinc/83/49/28/554834928.db2.gz VFKUUIBAEFIXLP-UHFFFAOYSA-N 0 1 489.322 3.363 50 10 JGCAMN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000009135531 554932125 /nfs/dbraw/zinc/93/21/25/554932125.db2.gz GERIFPFTHXEAIV-DEOSSOPVSA-N 0 1 450.583 3.360 50 10 JGCAMN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009138363 554933592 /nfs/dbraw/zinc/93/35/92/554933592.db2.gz UYEUROBRPARCKB-XMMPIXPASA-N 0 1 450.583 3.360 50 10 JGCAMN COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)cc3Br)C(=O)NC2=S)c(OC)c1 ZINC000009260419 555034991 /nfs/dbraw/zinc/03/49/91/555034991.db2.gz RNINVBPWMYXQJX-WUXMJOGZSA-N 0 1 493.335 3.012 50 10 JGCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000009659868 555363755 /nfs/dbraw/zinc/36/37/55/555363755.db2.gz BUIOUKHGZKLVDN-UHFFFAOYSA-N 0 1 489.322 3.363 50 10 JGCAMN Oc1c(I)cc(I)cc1CNc1cccc2[nH]nnc21 ZINC000019932444 555549755 /nfs/dbraw/zinc/54/97/55/555549755.db2.gz KOOZAWVDUAZHQZ-UHFFFAOYSA-N 0 1 492.058 3.485 50 10 JGCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000019958653 555572382 /nfs/dbraw/zinc/57/23/82/555572382.db2.gz QSEUIJMQUGZEAD-HKWRFOASSA-N 0 1 491.642 3.156 50 10 JGCAMN COc1ccc(N2CCN(C(=O)CCn3c(=O)c4[nH]c5ccc(OC)cc5c4[nH]c3=S)CC2)cc1 ZINC000020330400 555775388 /nfs/dbraw/zinc/77/53/88/555775388.db2.gz RJJFSDPXERVUKE-UHFFFAOYSA-N 0 1 493.589 3.296 50 10 JGCAMN CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000012363688 555958887 /nfs/dbraw/zinc/95/88/87/555958887.db2.gz IHGFMUMGPINTLT-UNOMPAQXSA-N 0 1 463.515 3.044 50 10 JGCAMN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007923 556199430 /nfs/dbraw/zinc/19/94/30/556199430.db2.gz QWZHBXHNLISUAY-DEOSSOPVSA-N 0 1 450.583 3.360 50 10 JGCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000033330178 569624242 /nfs/dbraw/zinc/62/42/42/569624242.db2.gz JYCRCEHTVNFVRL-XSFVSMFZSA-N 0 1 491.642 3.156 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)CC3CCN(C(=O)NC4CCCCC4)CC3)CC2)cc1 ZINC000064847048 569638866 /nfs/dbraw/zinc/63/88/66/569638866.db2.gz SSDHTYWPAONVPR-UHFFFAOYSA-N 0 1 499.700 3.468 50 10 JGCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(CCC(C)C)C2=O)CC1 ZINC000102824234 569824112 /nfs/dbraw/zinc/82/41/12/569824112.db2.gz RBUTVGHGROIMNO-XMHGGMMESA-N 0 1 485.679 3.392 50 10 JGCAMN C[C@H]1[C@H](N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)C(=O)N(c2ccccc2)N1C ZINC000001909847 194155005 /nfs/dbraw/zinc/15/50/05/194155005.db2.gz ZMNOZDDFSPGCQV-NRXXELKWSA-N 0 1 454.533 3.447 50 10 JGCAMN C[C@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)C(=O)N(c2ccccc2)N1C ZINC000001909847 194155007 /nfs/dbraw/zinc/15/50/07/194155007.db2.gz ZMNOZDDFSPGCQV-NRXXELKWSA-N 0 1 454.533 3.447 50 10 JGCAMN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000003865598 194365226 /nfs/dbraw/zinc/36/52/26/194365226.db2.gz CQAGDMSMJICHJX-IUXPMGMMSA-N 0 1 473.488 3.259 50 10 JGCAMN O=C(C[C@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000096231696 130000518 /nfs/dbraw/zinc/00/05/18/130000518.db2.gz OLGALTVWARGNHX-GOSISDBHSA-N 0 1 479.920 3.346 50 10 JGCAMN CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1O ZINC000013590387 520895401 /nfs/dbraw/zinc/89/54/01/520895401.db2.gz CJRMHIXLMXOBEH-YBEGLDIGSA-N 0 1 457.273 3.344 50 10 JGCAMN CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000033340285 521515365 /nfs/dbraw/zinc/51/53/65/521515365.db2.gz HDEOGWDCSDCESU-CAPFRKAQSA-N 0 1 491.642 3.238 50 10 JGCAMN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(Cc3ccc(F)cc3)C1=O)OCO2 ZINC000033369929 521886537 /nfs/dbraw/zinc/88/65/37/521886537.db2.gz VJCKSBVJVFUKAP-YBFXNURJSA-N 0 1 497.479 3.086 50 10 JGCAMN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(CC)CC2)SC1=S ZINC000033423639 522106277 /nfs/dbraw/zinc/10/62/77/522106277.db2.gz MBLIZSYWPRKVMV-APVMCDBPSA-N 0 1 471.652 3.145 50 10 JGCAMN CCn1nc(C)c2ccnc(N3CCC(C(=O)NCc4ccc(N5CCN(C)CC5)cc4)CC3)c21 ZINC000033173194 523673059 /nfs/dbraw/zinc/67/30/59/523673059.db2.gz UFMVQAGUCBEBSL-UHFFFAOYSA-N 0 1 475.641 3.044 50 10 JGCAMN CN1CCN([C@@H](CNC(=O)c2ccc(Br)o2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734794 523918878 /nfs/dbraw/zinc/91/88/78/523918878.db2.gz HWVNKENQKBGHTI-IBGZPJMESA-N 0 1 461.404 3.143 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccn4c(c3)nnc4-c3ccc(F)cc3)CC2)cc1 ZINC000065296312 524424084 /nfs/dbraw/zinc/42/40/84/524424084.db2.gz OHOVIZDBZXCBDR-UHFFFAOYSA-N 0 1 488.567 3.486 50 10 JGCAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)cc1Cl ZINC000022735300 525007119 /nfs/dbraw/zinc/00/71/19/525007119.db2.gz INCDUYDNENYONW-XMMPIXPASA-N 0 1 484.044 3.074 50 10 JGCAMN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c2ccccc2n1 ZINC000008964146 525108657 /nfs/dbraw/zinc/10/86/57/525108657.db2.gz HOKXSDUDFWKSNF-RUZDIDTESA-N 0 1 457.578 3.427 50 10 JGCAMN NC(=O)[C@H](Cc1ccccc1)[NH2+]C1CCN(c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000014987527 526993884 /nfs/dbraw/zinc/99/38/84/526993884.db2.gz SQGIZZIRNDPVJA-VWLOTQADSA-N 0 1 496.608 3.282 50 10 JGCAMN COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1 ZINC000000660859 553739207 /nfs/dbraw/zinc/73/92/07/553739207.db2.gz ORBDNJYLOFHXFI-RIYZIHGNSA-N 0 1 477.336 3.306 50 10 JGCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000000993637 553896640 /nfs/dbraw/zinc/89/66/40/553896640.db2.gz LWKQEGVFWDIYMI-OVCLIPMQSA-N 0 1 478.286 3.474 50 10 JGCAMN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CC)CC2)SC1=S ZINC000002359157 554165068 /nfs/dbraw/zinc/16/50/68/554165068.db2.gz MBLIZSYWPRKVMV-OKSBFYSISA-N 0 1 471.652 3.145 50 10 JGCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)CC1 ZINC000008834824 554732975 /nfs/dbraw/zinc/73/29/75/554732975.db2.gz NOZRCQBUHVLWHS-CYVLTUHYSA-N 0 1 483.663 3.289 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)cc1 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C[C@@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)C(=O)N(c2ccccc2)N1C ZINC000011582579 555788617 /nfs/dbraw/zinc/78/86/17/555788617.db2.gz ZMNOZDDFSPGCQV-DNOFAQFXSA-N 0 1 454.533 3.447 50 10 JGCAMN COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000012628493 556092998 /nfs/dbraw/zinc/09/29/98/556092998.db2.gz UKNOJMVMGLXJQA-RVDMUPIBSA-N 0 1 455.511 3.274 50 10 JGCAMN O=C(NCc1ccc(N2CCCC2)cc1)c1cc(S(=O)(=O)NCCN2CCCC2)ccc1Cl ZINC000062588324 569612208 /nfs/dbraw/zinc/61/22/08/569612208.db2.gz STWHHNATKLIHAT-UHFFFAOYSA-N 0 1 491.057 3.244 50 10 JGCAMN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000033879228 569636894 /nfs/dbraw/zinc/63/68/94/569636894.db2.gz ITUXBLXIVPAVIP-KXGFGANYSA-N 0 1 471.652 3.145 50 10 JGCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000034782843 569659249 /nfs/dbraw/zinc/65/92/49/569659249.db2.gz YDEAPELGXKDFRI-CAPFRKAQSA-N 0 1 491.642 3.238 50 10 JGCAMN 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COc1ccc(N2CCN(CCCNC(=O)CCN3N=C(c4ccc(C)cc4)CCC3=O)CC2)cc1 ZINC000020726317 195207937 /nfs/dbraw/zinc/20/79/37/195207937.db2.gz JUICNDYOVGGYFK-UHFFFAOYSA-N 0 1 491.636 3.049 50 10 JGCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000033288549 520622193 /nfs/dbraw/zinc/62/21/93/520622193.db2.gz LWKQEGVFWDIYMI-NVNXTCNLSA-N 0 1 478.286 3.474 50 10 JGCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCCC3)C2=O)CC1 ZINC000033703954 521700595 /nfs/dbraw/zinc/70/05/95/521700595.db2.gz NOZRCQBUHVLWHS-XDJHFCHBSA-N 0 1 483.663 3.289 50 10 JGCAMN CN1CCc2cc([C@H](CNC(=O)c3ccccc3Br)N3CCN(C)CC3)ccc21 ZINC000022733760 523999573 /nfs/dbraw/zinc/99/95/73/523999573.db2.gz AEQBJQMABLVCDK-QFIPXVFZSA-N 0 1 457.416 3.160 50 10 JGCAMN Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000016265356 525083573 /nfs/dbraw/zinc/08/35/73/525083573.db2.gz LZVHRLIYINIJOG-CPNJWEJPSA-N 0 1 486.391 3.425 50 10 JGCAMN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000008801549 554686942 /nfs/dbraw/zinc/68/69/42/554686942.db2.gz OAVJOPKECKZLMU-XMMPIXPASA-N 0 1 456.612 3.143 50 10 JGCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000008816244 554698080 /nfs/dbraw/zinc/69/80/80/554698080.db2.gz WCAFGIBTDOTXNV-SSZFMOIBSA-N 0 1 487.379 3.029 50 10 JGCAMN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1OC ZINC000008819384 554704545 /nfs/dbraw/zinc/70/45/45/554704545.db2.gz NFMSFMQZVLOQOB-IUXPMGMMSA-N 0 1 475.504 3.158 50 10 JGCAMN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000009135534 554932115 /nfs/dbraw/zinc/93/21/15/554932115.db2.gz GERIFPFTHXEAIV-XMMPIXPASA-N 0 1 450.583 3.360 50 10 JGCAMN COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009138207 554933374 /nfs/dbraw/zinc/93/33/74/554933374.db2.gz MNURWUGIYKHUNE-RUZDIDTESA-N 0 1 464.610 3.037 50 10 JGCAMN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009165371 554951075 /nfs/dbraw/zinc/95/10/75/554951075.db2.gz JKGHFDLMGIXGIY-VWLOTQADSA-N 0 1 477.609 3.309 50 10 JGCAMN CCOc1cccc(N2C(=O)/C(=C\c3cn(CC(=O)OC)c4ccccc34)C(=O)NC2=S)c1 ZINC000009311379 555087710 /nfs/dbraw/zinc/08/77/10/555087710.db2.gz RFDCLXPXCCDIHW-ODLFYWEKSA-N 0 1 463.515 3.044 50 10 JGCAMN CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000019877649 555524632 /nfs/dbraw/zinc/52/46/32/555524632.db2.gz WISORWRNAFBANY-ZDLGFXPLSA-N 0 1 451.479 3.175 50 10 JGCAMN C[C@@H]1[C@@H](N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)C(=O)N(c2ccccc2)N1C ZINC000011582577 555788650 /nfs/dbraw/zinc/78/86/50/555788650.db2.gz ZMNOZDDFSPGCQV-VZCSILLFSA-N 0 1 454.533 3.447 50 10 JGCAMN C[C@@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)C(=O)N(c2ccccc2)N1C ZINC000011582577 555788653 /nfs/dbraw/zinc/78/86/53/555788653.db2.gz ZMNOZDDFSPGCQV-VZCSILLFSA-N 0 1 454.533 3.447 50 10 JGCAMN Cc1ccc(N2C(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1C ZINC000016312192 556134508 /nfs/dbraw/zinc/13/45/08/556134508.db2.gz SMMSVMPIUVFHRY-YBEGLDIGSA-N 0 1 490.379 3.327 50 10 JGCAMN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c2ccccc2n1 ZINC000013008058 556199522 /nfs/dbraw/zinc/19/95/22/556199522.db2.gz IFXUVGZCLSIBAO-SANMLTNESA-N 0 1 471.605 3.239 50 10 JGCAMN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013008106 556199885 /nfs/dbraw/zinc/19/98/85/556199885.db2.gz RKCGXWWCMTXFCX-HSZRJFAPSA-N 0 1 450.583 3.360 50 10 JGCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccco3)C2=O)CC1 ZINC000025580977 556225288 /nfs/dbraw/zinc/22/52/88/556225288.db2.gz WTRLAOBGJNANTF-XMHGGMMESA-N 0 1 495.630 3.139 50 10 JGCAMN COc1ccc(N2CCN(C[C@H](O)COCCOc3ccc(Br)cc3)CC2)cc1 ZINC000084457719 569709096 /nfs/dbraw/zinc/70/90/96/569709096.db2.gz NJMDKZBARPNHDH-FQEVSTJZSA-N 0 1 465.388 3.036 50 10 JGCAMN O=C1NC(=O)C(=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)C(=O)N1 ZINC000001190654 194065837 /nfs/dbraw/zinc/06/58/37/194065837.db2.gz MPYFXBVCQABILU-UHFFFAOYSA-N 0 1 454.280 3.232 50 10 JGCAMN CCN(Cc1ccc(N(C)C)cc1)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009868923 195005222 /nfs/dbraw/zinc/00/52/22/195005222.db2.gz HYXJASYNGSSQAC-LJQANCHMSA-N 0 1 458.628 3.386 50 10 JGCAMN COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1 ZINC000009934446 195027082 /nfs/dbraw/zinc/02/70/82/195027082.db2.gz ORBDNJYLOFHXFI-ZSOIEALJSA-N 0 1 477.336 3.306 50 10 JGCAMN COc1ccc(N2CCN(C(=O)c3cncc(NS(=O)(=O)c4ccc(C)cc4)c3)CC2)cc1 ZINC000020846847 195230087 /nfs/dbraw/zinc/23/00/87/195230087.db2.gz RWGVUBOHUKTDDW-UHFFFAOYSA-N 0 1 466.563 3.162 50 10 JGCAMN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)N3CCN(C)CC3)ccc21 ZINC000022735808 523998517 /nfs/dbraw/zinc/99/85/17/523998517.db2.gz DWMNIBMAJNDNKB-AREMUKBSSA-N 0 1 464.635 3.099 50 10 JGCAMN C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000016267242 524090353 /nfs/dbraw/zinc/09/03/53/524090353.db2.gz KIHMDQIEWYZRKI-OJSPLJLUSA-N 0 1 474.517 3.297 50 10 JGCAMN Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)c(C)c1 ZINC000022735259 524278935 /nfs/dbraw/zinc/27/89/35/524278935.db2.gz QWDXWJBNVZVJMD-VWLOTQADSA-N 0 1 477.653 3.038 50 10 JGCAMN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000000658532 553737673 /nfs/dbraw/zinc/73/76/73/553737673.db2.gz ZXOKIELTXREPQR-NVNXTCNLSA-N 0 1 492.912 3.261 50 10 JGCAMN CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1O ZINC000000677814 553750993 /nfs/dbraw/zinc/75/09/93/553750993.db2.gz GZEVJDCUIPNENX-WJDWOHSUSA-N 0 1 481.306 3.108 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)CC2)cc1 ZINC000008813989 554696253 /nfs/dbraw/zinc/69/62/53/554696253.db2.gz NHDWGGNATYJCTL-GOSISDBHSA-N 0 1 488.991 3.169 50 10 JGCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C(=O)NC2=S)c1 ZINC000009056446 554874767 /nfs/dbraw/zinc/87/47/67/554874767.db2.gz JUPVHHKYTIKFIB-VGOFMYFVSA-N 0 1 477.336 3.393 50 10 JGCAMN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1OC ZINC000009138398 554933660 /nfs/dbraw/zinc/93/36/60/554933660.db2.gz OIHVPAJDEKOLSU-QHCPKHFHSA-N 0 1 480.609 3.368 50 10 JGCAMN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009165377 554951009 /nfs/dbraw/zinc/95/10/09/554951009.db2.gz JKGHFDLMGIXGIY-RUZDIDTESA-N 0 1 477.609 3.309 50 10 JGCAMN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009165356 554951042 /nfs/dbraw/zinc/95/10/42/554951042.db2.gz RGSITOLLFFTQGC-VWLOTQADSA-N 0 1 477.609 3.309 50 10 JGCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000015008757 555853085 /nfs/dbraw/zinc/85/30/85/555853085.db2.gz IZLXWJMVJSWTPL-STZFKDTASA-N 0 1 457.486 3.483 50 10 JGCAMN C[C@@H]1[C@H]2CCC[N@H+]2CCN1Cc1cc(I)cc(I)c1[O-] ZINC000023471826 556073856 /nfs/dbraw/zinc/07/38/56/556073856.db2.gz DLZHTPPATMZKII-QMTHXVAHSA-N 0 1 498.146 3.270 50 10 JGCAMN C[C@H]1[C@@H]2CCC[N@H+]2CCN1Cc1cc(I)cc(I)c1[O-] ZINC000023471824 556073930 /nfs/dbraw/zinc/07/39/30/556073930.db2.gz DLZHTPPATMZKII-HZMBPMFUSA-N 0 1 498.146 3.270 50 10 JGCAMN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c2ccccc2n1 ZINC000013008057 556199526 /nfs/dbraw/zinc/19/95/26/556199526.db2.gz IFXUVGZCLSIBAO-AREMUKBSSA-N 0 1 471.605 3.239 50 10 JGCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CCCCC3)ccc21 ZINC000013008098 556199816 /nfs/dbraw/zinc/19/98/16/556199816.db2.gz RIVULWZRQOSSMU-QHCPKHFHSA-N 0 1 455.002 3.292 50 10 JGCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CCCCC3)ccc21 ZINC000013008095 556199905 /nfs/dbraw/zinc/19/99/05/556199905.db2.gz RIVULWZRQOSSMU-HSZRJFAPSA-N 0 1 455.002 3.292 50 10 JGCAMN O=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCCCC1 ZINC000017138211 556224408 /nfs/dbraw/zinc/22/44/08/556224408.db2.gz YFYLHHVFKJPHSF-MOSHPQCFSA-N 0 1 460.490 3.113 50 10 JGCAMN Cc1ccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)NC2=S)cc1Cl ZINC000008450520 569590787 /nfs/dbraw/zinc/59/07/87/569590787.db2.gz RMWSSONFACSIDM-QGOAFFKASA-N 0 1 456.955 3.229 50 10 JGCAMN CCn1c2c(C(=O)NCc3ccc(N(C)C)cc3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835985 569636792 /nfs/dbraw/zinc/63/67/92/569636792.db2.gz GWQRKVKEDVBBSW-UHFFFAOYSA-N 0 1 484.604 3.070 50 10 JGCAMN COC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000098086656 569750522 /nfs/dbraw/zinc/75/05/22/569750522.db2.gz IXGVBVYIBOSPAG-RVDMUPIBSA-N 0 1 455.561 3.466 50 10 JGCAMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000101346635 569794028 /nfs/dbraw/zinc/79/40/28/569794028.db2.gz MRGRIFWNIYKIMK-WQLSENKSSA-N 0 1 457.244 3.245 50 10 JGCAMN O=C(C[C@@H](c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230462022 570046443 /nfs/dbraw/zinc/04/64/43/570046443.db2.gz NJBSVOSHCZKKOH-FQEVSTJZSA-N 0 1 496.523 3.240 50 10 JGCAMN O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230463822 570046478 /nfs/dbraw/zinc/04/64/78/570046478.db2.gz BXXPFTHZNAXSAN-FQEVSTJZSA-N 0 1 499.523 3.120 50 10 JGCAMN COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009138039 194563205 /nfs/dbraw/zinc/56/32/05/194563205.db2.gz GRZRXOOWCPHIDP-XMMPIXPASA-N 0 1 480.609 3.368 50 10 JGCAMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)NC1=S ZINC000009933804 195025741 /nfs/dbraw/zinc/02/57/41/195025741.db2.gz FLXSYQDXBOVYIA-QGOAFFKASA-N 0 1 486.391 3.425 50 10 JGCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(Br)cc1O ZINC000012630291 195062296 /nfs/dbraw/zinc/06/22/96/195062296.db2.gz HGRZUIRABVPPKL-LFYBBSHMSA-N 0 1 451.273 3.134 50 10 JGCAMN CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccccc3OC)C2=O)[nH]c2ccccc21 ZINC000012861200 195159191 /nfs/dbraw/zinc/15/91/91/195159191.db2.gz FIVBXYXCARQNKW-VKAVYKQESA-N 0 1 476.558 3.077 50 10 biogenic JGCAMN CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)[nH]c2ccccc21 ZINC000012861664 195159510 /nfs/dbraw/zinc/15/95/10/195159510.db2.gz GRMAYKPMORYUAO-RGEXLXHISA-N 0 1 476.558 3.077 50 10 biogenic JGCAMN CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)cc1 ZINC000022735325 519836874 /nfs/dbraw/zinc/83/68/74/519836874.db2.gz BSNSWVCGDUCDIO-SANMLTNESA-N 0 1 477.653 3.236 50 10 JGCAMN CCOc1cccc(N2C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)C(=O)NC2=S)c1 ZINC000016693223 521382863 /nfs/dbraw/zinc/38/28/63/521382863.db2.gz JUPVHHKYTIKFIB-AUWJEWJLSA-N 0 1 477.336 3.393 50 10 JGCAMN CN1C(=O)NC(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O ZINC000009259618 523720094 /nfs/dbraw/zinc/72/00/94/523720094.db2.gz JKUVVJOQLRGRSJ-RIYZIHGNSA-N 0 1 460.240 3.028 50 10 JGCAMN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1 ZINC000022735309 524740130 /nfs/dbraw/zinc/74/01/30/524740130.db2.gz KKHQSDKVEDQISA-DEOSSOPVSA-N 0 1 484.044 3.074 50 10 JGCAMN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000002273130 554127916 /nfs/dbraw/zinc/12/79/16/554127916.db2.gz ITUXBLXIVPAVIP-VVZNPABPSA-N 0 1 471.652 3.145 50 10 JGCAMN COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000002873407 554396925 /nfs/dbraw/zinc/39/69/25/554396925.db2.gz UCCUUARGGLSPEC-RIYZIHGNSA-N 0 1 477.336 3.306 50 10 JGCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c(OC)c1 ZINC000008799132 554686701 /nfs/dbraw/zinc/68/67/01/554686701.db2.gz OUVWBDAITPMPPB-QFIPXVFZSA-N 0 1 459.612 3.202 50 10 JGCAMN COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009138043 554933114 /nfs/dbraw/zinc/93/31/14/554933114.db2.gz GRZRXOOWCPHIDP-DEOSSOPVSA-N 0 1 480.609 3.368 50 10 JGCAMN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c(OC)c1 ZINC000009138243 554933382 /nfs/dbraw/zinc/93/33/82/554933382.db2.gz GGKTULJQFPVSLN-DEOSSOPVSA-N 0 1 480.609 3.368 50 10 JGCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCCC3)ccc21 ZINC000009138137 554933393 /nfs/dbraw/zinc/93/33/93/554933393.db2.gz CHDMPJLOJOSLCX-DEOSSOPVSA-N 0 1 452.574 3.168 50 10 JGCAMN COC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000013800572 555621101 /nfs/dbraw/zinc/62/11/01/555621101.db2.gz JZWFGPSTPFEVGR-MFOYZWKCSA-N 0 1 498.358 3.408 50 10 JGCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c(Br)cc1O ZINC000013940262 555650537 /nfs/dbraw/zinc/65/05/37/555650537.db2.gz VPCVTIWFOIYRQX-RIYZIHGNSA-N 0 1 477.336 3.393 50 10 JGCAMN CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)N2CCc3ccccc3C2)cc1 ZINC000016914056 556177869 /nfs/dbraw/zinc/17/78/69/556177869.db2.gz KXVMQVZWTQPKJZ-AREMUKBSSA-N 0 1 482.584 3.264 50 10 JGCAMN COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007908 556199132 /nfs/dbraw/zinc/19/91/32/556199132.db2.gz YTCCMRQKYHSDAL-HSZRJFAPSA-N 0 1 450.583 3.278 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(NC(=O)c4nnc(C)s4)cc3)CC2)cc1 ZINC000033011049 569616966 /nfs/dbraw/zinc/61/69/66/569616966.db2.gz UJAAIUNYCHVCHM-UHFFFAOYSA-N 0 1 494.621 3.050 50 10 JGCAMN CCOC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067287013 569684286 /nfs/dbraw/zinc/68/42/86/569684286.db2.gz FBRMKNCLXLJCEK-DEOSSOPVSA-N 0 1 496.633 3.410 50 10 JGCAMN COc1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCC(N)=O ZINC000085876851 569715907 /nfs/dbraw/zinc/71/59/07/569715907.db2.gz MYCSXNDPBMMNKN-UHFFFAOYSA-N 0 1 478.461 3.156 50 10 biogenic JGCAMN COC(=O)c1c(NC=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)sc2c1CCCC2 ZINC000101316960 569792786 /nfs/dbraw/zinc/79/27/86/569792786.db2.gz GZBYOZOFGWBMNM-ZRDIBKRKSA-N 0 1 459.524 3.296 50 10 JGCAMN O=C(C[C@H](c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230462057 570046501 /nfs/dbraw/zinc/04/65/01/570046501.db2.gz NJBSVOSHCZKKOH-HXUWFJFHSA-N 0 1 496.523 3.240 50 10 JGCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1C ZINC000003345618 194292869 /nfs/dbraw/zinc/29/28/69/194292869.db2.gz BYQRMLYCEZEYIX-MDWZMJQESA-N 0 1 452.273 3.332 50 10 JGCAMN CCN(Cc1ccc(N(C)C)cc1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009868917 195005241 /nfs/dbraw/zinc/00/52/41/195005241.db2.gz HYXJASYNGSSQAC-IBGZPJMESA-N 0 1 458.628 3.386 50 10 JGCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)cc(OC)c3O)C(=O)NC2=S)c1 ZINC000009933313 195025092 /nfs/dbraw/zinc/02/50/92/195025092.db2.gz ICTWHTLWJCZPRH-OVCLIPMQSA-N 0 1 477.336 3.393 50 10 JGCAMN CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478459 195343955 /nfs/dbraw/zinc/34/39/55/195343955.db2.gz GXJXDVNBASNHFK-VWLOTQADSA-N 0 1 478.593 3.251 50 10 JGCAMN CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)N2CCc3ccccc3C2)cc1 ZINC000016914060 522246766 /nfs/dbraw/zinc/24/67/66/522246766.db2.gz KXVMQVZWTQPKJZ-SANMLTNESA-N 0 1 482.584 3.264 50 10 JGCAMN CN1CCN([C@H](CNC(=O)c2ccc(Br)o2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734797 523920057 /nfs/dbraw/zinc/92/00/57/523920057.db2.gz HWVNKENQKBGHTI-LJQANCHMSA-N 0 1 461.404 3.143 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H]3CCCN(c4nc5cccnc5s4)C3)CC2)cc1 ZINC000033045184 524424730 /nfs/dbraw/zinc/42/47/30/524424730.db2.gz RNNRMDZNOZDRRA-FQEVSTJZSA-N 0 1 494.665 3.245 50 10 JGCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)CC1 ZINC000002337611 554154870 /nfs/dbraw/zinc/15/48/70/554154870.db2.gz PIMIRSJBFHZNCN-RGEXLXHISA-N 0 1 483.663 3.289 50 10 JGCAMN Cc1ccc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)NC2=S)c(C)c1 ZINC000006795945 554558008 /nfs/dbraw/zinc/55/80/08/554558008.db2.gz DZJSYRNFNCFAKD-WQLSENKSSA-N 0 1 452.273 3.332 50 10 JGCAMN CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1O ZINC000008430002 554582943 /nfs/dbraw/zinc/58/29/43/554582943.db2.gz SHHVCQWTSVQGGI-BOPFTXTBSA-N 0 1 450.882 3.308 50 10 JGCAMN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c(C)c1 ZINC000008799180 554686744 /nfs/dbraw/zinc/68/67/44/554686744.db2.gz BFIAMMTXNYJVAN-XMMPIXPASA-N 0 1 470.639 3.451 50 10 JGCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)CC2)cc1 ZINC000008813993 554696184 /nfs/dbraw/zinc/69/61/84/554696184.db2.gz NHDWGGNATYJCTL-SFHVURJKSA-N 0 1 488.991 3.169 50 10 JGCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1 ZINC000008837611 554738592 /nfs/dbraw/zinc/73/85/92/554738592.db2.gz WTRLAOBGJNANTF-RGEXLXHISA-N 0 1 495.630 3.139 50 10 JGCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CCCC3)ccc21 ZINC000009135496 554932171 /nfs/dbraw/zinc/93/21/71/554932171.db2.gz FTLZGOHMMFIRSM-HSZRJFAPSA-N 0 1 455.002 3.292 50 10 JGCAMN Cc1c(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000013813921 555629097 /nfs/dbraw/zinc/62/90/97/555629097.db2.gz WZMCJSCKXYQFKG-HYARGMPZSA-N 0 1 483.524 3.462 50 10 JGCAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)N2CCN(C)CC2)cc1 ZINC000022666164 555941823 /nfs/dbraw/zinc/94/18/23/555941823.db2.gz XVBCMKWZRCWJMM-RUZDIDTESA-N 0 1 452.624 3.173 50 10 JGCAMN CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)C(=O)NC2=S)cc1 ZINC000012342337 555954946 /nfs/dbraw/zinc/95/49/46/555954946.db2.gz XJVHKYOBSACAMW-XDHOZWIPSA-N 0 1 463.515 3.044 50 10 JGCAMN COC(=O)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1 ZINC000012363047 555958653 /nfs/dbraw/zinc/95/86/53/555958653.db2.gz PJXKDGZHTOIVGT-GDNBJRDFSA-N 0 1 459.321 3.375 50 10 JGCAMN C[C@H]1[C@H]2CCC[N@H+]2CCN1Cc1cc(I)cc(I)c1[O-] ZINC000023471828 556074012 /nfs/dbraw/zinc/07/40/12/556074012.db2.gz DLZHTPPATMZKII-IINYFYTJSA-N 0 1 498.146 3.270 50 10 JGCAMN CN1CCC([N@@H+](C)Cc2cc(I)cc(I)c2[O-])CC1 ZINC000016662865 556149747 /nfs/dbraw/zinc/14/97/47/556149747.db2.gz IAJFTEUXEMKNJL-UHFFFAOYSA-N 0 1 486.135 3.127 50 10 in-vitro JGCAMN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000019708538 556361521 /nfs/dbraw/zinc/36/15/21/556361521.db2.gz HDEOGWDCSDCESU-SILNSSARSA-N 0 1 491.642 3.238 50 10 JGCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(O)cc1O ZINC000032194001 556433440 /nfs/dbraw/zinc/43/34/40/556433440.db2.gz DENCRQBRQNSFLE-NYYWCZLTSA-N 0 1 498.152 3.454 50 10 JGCAMN COC(=O)c1c(NC=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)sc2c1CCCC2 ZINC000098086657 569750539 /nfs/dbraw/zinc/75/05/39/569750539.db2.gz SWOKLPPZVCHTFR-GXDHUFHOSA-N 0 1 459.524 3.296 50 10 JGCAMN Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100507665 569763218 /nfs/dbraw/zinc/76/32/18/569763218.db2.gz CMLDSMMWPTUKPS-RCCKNPSSSA-N 0 1 454.552 3.043 50 10 JGCAMN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100507665 569763220 /nfs/dbraw/zinc/76/32/20/569763220.db2.gz CMLDSMMWPTUKPS-RCCKNPSSSA-N 0 1 454.552 3.043 50 10 JGCAMN Cc1ccc(-n2c(O)c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@@H]3C4=O)c(=O)[nH]c2=O)cc1 ZINC000101125382 569783743 /nfs/dbraw/zinc/78/37/43/569783743.db2.gz AZMOJJDYAQZQGS-ZAODVUJUSA-N 0 1 453.454 3.311 50 10 JGCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000102047936 569809256 /nfs/dbraw/zinc/80/92/56/569809256.db2.gz WCAFGIBTDOTXNV-DTQAZKPQSA-N 0 1 487.379 3.029 50 10 JGCAMN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1O ZINC000103790700 569838145 /nfs/dbraw/zinc/83/81/45/569838145.db2.gz 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