smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000012342724 518331154 /nfs/dbraw/zinc/33/11/54/518331154.db2.gz SYTVSYICEVISFG-ULJHMMPZSA-N 0 2 452.466 3.944 50 30 JHEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC ZINC000001053331 519126339 /nfs/dbraw/zinc/12/63/39/519126339.db2.gz XJTSXNLZHDKJFS-LICLKQGHSA-N 0 2 471.307 3.861 50 30 JHEALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)o1 ZINC000002736185 554319479 /nfs/dbraw/zinc/31/94/79/554319479.db2.gz NQMQAGWMDUQLNR-FINLKQIMSA-N 0 2 493.501 3.814 50 30 JHEALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)o1 ZINC000002736185 554319481 /nfs/dbraw/zinc/31/94/81/554319481.db2.gz NQMQAGWMDUQLNR-FINLKQIMSA-N 0 2 493.501 3.814 50 30 JHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836176 554735853 /nfs/dbraw/zinc/73/58/53/554735853.db2.gz OKQAGRZBGCMFND-MRXNPFEDSA-N 0 2 483.458 3.912 50 30 JHEALN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009329027 555100034 /nfs/dbraw/zinc/10/00/34/555100034.db2.gz CJDXMEZNQPGKSA-MRXNPFEDSA-N 0 2 475.251 3.836 50 30 JHEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000014010697 555670052 /nfs/dbraw/zinc/67/00/52/555670052.db2.gz SUQRTRMXAUVLGK-YBEGLDIGSA-N 0 2 457.280 3.689 50 30 JHEALN CCCc1nnc(NC(=O)[C@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)s1 ZINC000020595922 555839017 /nfs/dbraw/zinc/83/90/17/555839017.db2.gz FNEZEZJZUAKKMC-INIZCTEOSA-N 0 2 483.623 3.688 50 30 JHEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000018044612 556279455 /nfs/dbraw/zinc/27/94/55/556279455.db2.gz DBALLUNYDSGESE-TYGLDRHGSA-N 0 2 495.582 3.917 50 30 JHEALN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000101219074 569787272 /nfs/dbraw/zinc/78/72/72/569787272.db2.gz VUFIRTLDCFMFPL-XMVGPFMNSA-N 0 2 465.556 3.909 50 30 JHEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101766439 569804820 /nfs/dbraw/zinc/80/48/20/569804820.db2.gz GLLGLMIISJCHQC-HXUWFJFHSA-N 0 2 465.531 3.803 50 30 JHEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101766439 569804821 /nfs/dbraw/zinc/80/48/21/569804821.db2.gz GLLGLMIISJCHQC-HXUWFJFHSA-N 0 2 465.531 3.803 50 30 JHEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c1=O ZINC000101766467 569804835 /nfs/dbraw/zinc/80/48/35/569804835.db2.gz GXFCVXLDMDYHAD-IBGZPJMESA-N 0 2 451.504 3.500 50 30 JHEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=O ZINC000101766467 569804836 /nfs/dbraw/zinc/80/48/36/569804836.db2.gz GXFCVXLDMDYHAD-IBGZPJMESA-N 0 2 451.504 3.500 50 30 JHEALN Cc1[nH]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000109713008 569860659 /nfs/dbraw/zinc/86/06/59/569860659.db2.gz LOVMEKIWPAZSAZ-XLIONFOSSA-N 0 2 474.502 3.675 50 30 JHEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102493030 130147671 /nfs/dbraw/zinc/14/76/71/130147671.db2.gz NXCXBKANBUNLKU-UYTDBDHRSA-N 0 2 452.404 3.586 50 30 JHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102879541 130354928 /nfs/dbraw/zinc/35/49/28/130354928.db2.gz YTRYBKCLZPBPJS-UYTDBDHRSA-N 0 2 483.458 3.756 50 30 JHEALN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000021658745 521391054 /nfs/dbraw/zinc/39/10/54/521391054.db2.gz SLCSVMHOBOHIDV-UHFFFAOYSA-N 0 2 468.560 3.894 50 30 JHEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1 ZINC000009846472 523473340 /nfs/dbraw/zinc/47/33/40/523473340.db2.gz DYVJUJOZZVDERR-BWORXHKJSA-N 0 2 495.342 3.890 50 30 JHEALN CCc1ccc(S(=O)(=O)/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000013843510 524010072 /nfs/dbraw/zinc/01/00/72/524010072.db2.gz WRBLOAGUXMLISH-YQMDHOPXSA-N 0 2 480.011 3.940 50 30 JHEALN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)o1 ZINC000022257921 525453154 /nfs/dbraw/zinc/45/31/54/525453154.db2.gz GFHGXOWIYBOVPW-AFEQLLIESA-N 0 2 493.501 3.814 50 30 JHEALN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)o1 ZINC000022257921 525453172 /nfs/dbraw/zinc/45/31/72/525453172.db2.gz GFHGXOWIYBOVPW-AFEQLLIESA-N 0 2 493.501 3.814 50 30 JHEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2c(c1)OCO2 ZINC000006101718 554505330 /nfs/dbraw/zinc/50/53/30/554505330.db2.gz ILSIFEBTQDBMMR-VAWYXSNFSA-N 0 2 474.498 3.968 50 30 JHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836887 554737399 /nfs/dbraw/zinc/73/73/99/554737399.db2.gz WVRKLZILKHDYAM-INIZCTEOSA-N 0 2 483.458 3.831 50 30 JHEALN COc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 ZINC000015857585 556025229 /nfs/dbraw/zinc/02/52/29/556025229.db2.gz KHRBXPRTTRAIKD-CBVHTYNASA-N 0 2 475.368 3.716 50 30 JHEALN COc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 ZINC000015857585 556025232 /nfs/dbraw/zinc/02/52/32/556025232.db2.gz KHRBXPRTTRAIKD-CBVHTYNASA-N 0 2 475.368 3.716 50 30 JHEALN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000017837804 556268483 /nfs/dbraw/zinc/26/84/83/556268483.db2.gz CGYIMFFQCQBMLK-UHFFFAOYSA-N 0 2 481.490 3.656 50 30 JHEALN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000034860080 569667755 /nfs/dbraw/zinc/66/77/55/569667755.db2.gz FKDXXHIBLIJDAI-FQEVSTJZSA-N 0 2 451.464 3.875 50 30 JHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)nc1C ZINC000103930381 569839426 /nfs/dbraw/zinc/83/94/26/569839426.db2.gz DQEOXKJLTWCJEB-IBOXJLQUSA-N 0 2 456.451 3.987 50 30 JHEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc([N+](=O)[O-])cc1 ZINC000012378838 518461773 /nfs/dbraw/zinc/46/17/73/518461773.db2.gz MWQUNTRGKJRZRQ-OLWYRFLESA-N 0 2 479.440 3.954 50 30 JHEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc([N+](=O)[O-])cc1 ZINC000012378838 518461777 /nfs/dbraw/zinc/46/17/77/518461777.db2.gz MWQUNTRGKJRZRQ-OLWYRFLESA-N 0 2 479.440 3.954 50 30 JHEALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)o1 ZINC000016115262 522974340 /nfs/dbraw/zinc/97/43/40/522974340.db2.gz NQMQAGWMDUQLNR-AFEQLLIESA-N 0 2 493.501 3.814 50 30 JHEALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)o1 ZINC000016115262 522974350 /nfs/dbraw/zinc/97/43/50/522974350.db2.gz NQMQAGWMDUQLNR-AFEQLLIESA-N 0 2 493.501 3.814 50 30 JHEALN CCOC(=O)C(C#N)N=Nc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC ZINC000001196040 553931090 /nfs/dbraw/zinc/93/10/90/553931090.db2.gz QLKMGZLHANBOOA-YZSQISJMSA-N 0 2 463.277 3.887 50 30 JHEALN CCOC(=O)C(C#N)=NNc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC ZINC000001196040 553931092 /nfs/dbraw/zinc/93/10/92/553931092.db2.gz QLKMGZLHANBOOA-YZSQISJMSA-N 0 2 463.277 3.887 50 30 JHEALN CCOC(=O)c1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1 ZINC000009440695 555211222 /nfs/dbraw/zinc/21/12/22/555211222.db2.gz APASMWJZMIXBDW-UHFFFAOYSA-N 0 2 467.275 3.585 50 30 JHEALN COc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(NCc3ccco3)[nH]2)cc1 ZINC000023550216 556077806 /nfs/dbraw/zinc/07/78/06/556077806.db2.gz KJWHNJQPQUPCPP-MSXFZWOLSA-N 0 2 476.453 3.889 50 30 JHEALN C=CCCOc1ccc(-c2nnc(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1 ZINC000034764227 569658296 /nfs/dbraw/zinc/65/82/96/569658296.db2.gz VFFRRGNDWFPEHH-UHFFFAOYSA-N 0 2 492.576 3.850 50 30 JHEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101494934 569800038 /nfs/dbraw/zinc/80/00/38/569800038.db2.gz CFGOXICWZDQQFH-FQEVSTJZSA-N 0 2 495.557 3.812 50 30 JHEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101494934 569800040 /nfs/dbraw/zinc/80/00/40/569800040.db2.gz CFGOXICWZDQQFH-FQEVSTJZSA-N 0 2 495.557 3.812 50 30 JHEALN CCOC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CCCCO)C2=O)cc1 ZINC000252619423 570087056 /nfs/dbraw/zinc/08/70/56/570087056.db2.gz LOYNFPFYIOGGJJ-HXUWFJFHSA-N 0 2 469.563 3.596 50 30 JHEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CCCCO)C2=O)cc1 ZINC000252619423 570087057 /nfs/dbraw/zinc/08/70/57/570087057.db2.gz LOYNFPFYIOGGJJ-HXUWFJFHSA-N 0 2 469.563 3.596 50 30 JHEALN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000002946008 194176013 /nfs/dbraw/zinc/17/60/13/194176013.db2.gz XBRIJXAAVQROFC-GZTJUZNOSA-N 0 2 483.318 3.835 50 30 JHEALN CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1 ZINC000058140263 195366757 /nfs/dbraw/zinc/36/67/57/195366757.db2.gz ZYHRJLVWJWXWAU-MRXNPFEDSA-N 0 2 458.521 3.725 50 30 JHEALN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102884601 130365582 /nfs/dbraw/zinc/36/55/82/130365582.db2.gz QJCOCSNBMVTLPN-XIGQLOAZSA-N 0 2 475.251 3.679 50 30 JHEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc1OC ZINC000034767467 518709327 /nfs/dbraw/zinc/70/93/27/518709327.db2.gz XIKKTBFPARZTOC-UHFFFAOYSA-N 0 2 452.486 3.596 50 30 JHEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000009846470 521466850 /nfs/dbraw/zinc/46/68/50/521466850.db2.gz QTOIMRVLPXJRQB-APPAOHSRSA-N 0 2 455.536 3.852 50 30 JHEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000009846470 521466856 /nfs/dbraw/zinc/46/68/56/521466856.db2.gz QTOIMRVLPXJRQB-APPAOHSRSA-N 0 2 455.536 3.852 50 30 JHEALN COc1cc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc(OC)c1OC ZINC000012276157 521970527 /nfs/dbraw/zinc/97/05/27/521970527.db2.gz NQTMQELYBXTVTJ-IJNIUXFBSA-N 0 2 475.504 3.562 50 30 JHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009071451 522418526 /nfs/dbraw/zinc/41/85/26/522418526.db2.gz JTGIBAUWTAEJFN-INIZCTEOSA-N 0 2 483.458 3.831 50 30 JHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 ZINC000102505042 536854976 /nfs/dbraw/zinc/85/49/76/536854976.db2.gz DWKMBMKWPSKSFP-LFVOPCPISA-N 0 2 460.324 3.834 50 30 JHEALN CC/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCC1 ZINC000000992162 553896031 /nfs/dbraw/zinc/89/60/31/553896031.db2.gz FABIEMYZRXPMHW-MEUCICPISA-N 0 2 471.364 3.882 50 30 JHEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCC1 ZINC000000992162 553896034 /nfs/dbraw/zinc/89/60/34/553896034.db2.gz FABIEMYZRXPMHW-MEUCICPISA-N 0 2 471.364 3.882 50 30 JHEALN COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)nn1 ZINC000001507102 553977628 /nfs/dbraw/zinc/97/76/28/553977628.db2.gz ATLUMTILOLOBPF-RGVLZGJSSA-N 0 2 463.313 3.505 50 30 JHEALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1 ZINC000008914351 554807433 /nfs/dbraw/zinc/80/74/33/554807433.db2.gz ZTXIFELEUXAYJX-VOTSOKGWSA-N 0 2 499.277 3.776 50 30 JHEALN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000101219077 569787318 /nfs/dbraw/zinc/78/73/18/569787318.db2.gz VUFIRTLDCFMFPL-XUKXGFMLSA-N 0 2 465.556 3.909 50 30 JHEALN CC(C)/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C(C)C ZINC000101772070 569804978 /nfs/dbraw/zinc/80/49/78/569804978.db2.gz IKBFEJPXJAWXFN-RMYFCYLKSA-N 0 2 459.353 3.737 50 30 JHEALN CC(C)/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C(C)C ZINC000101772070 569804981 /nfs/dbraw/zinc/80/49/81/569804981.db2.gz IKBFEJPXJAWXFN-RMYFCYLKSA-N 0 2 459.353 3.737 50 30 JHEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(Br)cc1 ZINC000012343028 518461973 /nfs/dbraw/zinc/46/19/73/518461973.db2.gz UQRSUFKQPDNERP-BRUSPLQXSA-N 0 2 490.339 3.698 50 30 JHEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(Br)cc1 ZINC000012343028 518461979 /nfs/dbraw/zinc/46/19/79/518461979.db2.gz UQRSUFKQPDNERP-BRUSPLQXSA-N 0 2 490.339 3.698 50 30 JHEALN COc1cccc(/N=C2\SC(CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 ZINC000009850476 525780488 /nfs/dbraw/zinc/78/04/88/525780488.db2.gz AYNMKNWUJUNNOK-VFOOBRQFSA-N 0 2 495.342 3.890 50 30 JHEALN COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 ZINC000009850476 525780497 /nfs/dbraw/zinc/78/04/97/525780497.db2.gz AYNMKNWUJUNNOK-VFOOBRQFSA-N 0 2 495.342 3.890 50 30 JHEALN CCc1ccc(S(=O)(=O)/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000013843507 555632583 /nfs/dbraw/zinc/63/25/83/555632583.db2.gz WRBLOAGUXMLISH-GOTYSUTNSA-N 0 2 480.011 3.940 50 30 JHEALN COc1ccc(Cl)cc1NC(=O)CC1S/C(=N\c2ccccc2)N(CC(OC)OC)C1=O ZINC000018009882 556276190 /nfs/dbraw/zinc/27/61/90/556276190.db2.gz HSRRJJSVZZWSSL-FNWSHLARSA-N 0 2 477.970 3.928 50 30 JHEALN COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CC(OC)OC)C1=O ZINC000018009882 556276192 /nfs/dbraw/zinc/27/61/92/556276192.db2.gz HSRRJJSVZZWSSL-FNWSHLARSA-N 0 2 477.970 3.928 50 30 JHEALN C#CCOc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096221101 569738518 /nfs/dbraw/zinc/73/85/18/569738518.db2.gz BZSYOFRIFNMSGG-MRXNPFEDSA-N 0 2 486.432 3.735 50 30 biogenic JHEALN C#CCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221101 569738520 /nfs/dbraw/zinc/73/85/20/569738520.db2.gz BZSYOFRIFNMSGG-MRXNPFEDSA-N 0 2 486.432 3.735 50 30 biogenic JHEALN Cc1[nH]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000109713012 569860689 /nfs/dbraw/zinc/86/06/89/569860689.db2.gz LOVMEKIWPAZSAZ-YLJYHZDGSA-N 0 2 474.502 3.675 50 30 JHEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C(C)c3cccc([N+](=O)[O-])c3)NC2=O)c1 ZINC000252605790 570085468 /nfs/dbraw/zinc/08/54/68/570085468.db2.gz GLXAZPBAOCBBSE-SFHVURJKSA-N 0 2 453.480 3.978 50 30 JHEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=C(C)c3cccc([N+](=O)[O-])c3)NC2=O)c1 ZINC000252605790 570085470 /nfs/dbraw/zinc/08/54/70/570085470.db2.gz GLXAZPBAOCBBSE-SFHVURJKSA-N 0 2 453.480 3.978 50 30 JHEALN CCOC(=O)C(C#N)N=Nc1c(Br)cc(Br)cc1Br ZINC000252607006 570085665 /nfs/dbraw/zinc/08/56/65/570085665.db2.gz GXMNKFPMBJAHHP-UHFFFAOYSA-N 0 2 453.916 3.829 50 30 JHEALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000003381943 194309907 /nfs/dbraw/zinc/30/99/07/194309907.db2.gz FPRUVRPLPYCXBX-CQSZACIVSA-N 0 2 455.517 3.605 50 30 JHEALN C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccccc2)S1 ZINC000012379090 519018065 /nfs/dbraw/zinc/01/80/65/519018065.db2.gz DEGBJDDGRYOSLO-ZMPUUUETSA-N 0 2 487.379 3.964 50 30 JHEALN C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1 ZINC000012379090 519018069 /nfs/dbraw/zinc/01/80/69/519018069.db2.gz DEGBJDDGRYOSLO-ZMPUUUETSA-N 0 2 487.379 3.964 50 30 JHEALN C=CCn1c(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2[nH]c1=S ZINC000021918386 519198026 /nfs/dbraw/zinc/19/80/26/519198026.db2.gz JLHUDXKXJKOEKY-UHFFFAOYSA-N 0 2 476.480 3.601 50 30 JHEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 ZINC000009850395 521465834 /nfs/dbraw/zinc/46/58/34/521465834.db2.gz QNIQRSNGIGEONU-APPAOHSRSA-N 0 2 455.536 3.852 50 30 JHEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 ZINC000009850395 521465839 /nfs/dbraw/zinc/46/58/39/521465839.db2.gz QNIQRSNGIGEONU-APPAOHSRSA-N 0 2 455.536 3.852 50 30 JHEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccccc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000008861111 523164429 /nfs/dbraw/zinc/16/44/29/523164429.db2.gz NYKBTIHRZLRUTC-NRSPTQNISA-N 0 2 459.531 3.566 50 30 JHEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000009512376 523572179 /nfs/dbraw/zinc/57/21/79/523572179.db2.gz FXDFPSIHPSIKLK-QGZVFWFLSA-N 0 2 470.438 3.685 50 30 JHEALN Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cc2c(cc1C#N)OCO2 ZINC000012462418 526222791 /nfs/dbraw/zinc/22/27/91/526222791.db2.gz KJCXHCZMGNVFTP-UHFFFAOYSA-N 0 2 480.458 3.557 50 30 JHEALN Oc1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1Br ZINC000015015380 526321811 /nfs/dbraw/zinc/32/18/11/526321811.db2.gz NRMBDIGQNWHDGQ-GXHLCREISA-N 0 2 465.105 3.921 50 30 JHEALN N#CCCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000009335146 526450212 /nfs/dbraw/zinc/45/02/12/526450212.db2.gz XAZSTGXYKPKHIY-UHFFFAOYSA-N 0 2 469.544 3.653 50 30 JHEALN C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccccc2)S1 ZINC000002735715 554319214 /nfs/dbraw/zinc/31/92/14/554319214.db2.gz DEGBJDDGRYOSLO-XNQWGTPPSA-N 0 2 487.379 3.964 50 30 JHEALN C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2)S1 ZINC000002735715 554319215 /nfs/dbraw/zinc/31/92/15/554319215.db2.gz DEGBJDDGRYOSLO-XNQWGTPPSA-N 0 2 487.379 3.964 50 30 JHEALN O=C(CC1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccc(Br)cc1 ZINC000008763530 554663829 /nfs/dbraw/zinc/66/38/29/554663829.db2.gz CPACHDFYLRBMJH-TVSCDJBNSA-N 0 2 470.352 3.881 50 30 JHEALN O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccc(Br)cc1 ZINC000008763530 554663833 /nfs/dbraw/zinc/66/38/33/554663833.db2.gz CPACHDFYLRBMJH-TVSCDJBNSA-N 0 2 470.352 3.881 50 30 JHEALN COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccccc1-n1ncc(C#N)c1N ZINC000024578341 556137117 /nfs/dbraw/zinc/13/71/17/556137117.db2.gz BWMVCTYGNPGLNZ-UHFFFAOYSA-N 0 2 482.747 3.551 50 30 JHEALN N#C[C@H](C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)c1nc(-c2c(F)cccc2F)cs1 ZINC000097160125 569744729 /nfs/dbraw/zinc/74/47/29/569744729.db2.gz PNGDHONVDLAFHF-BFZPOMTKSA-N 0 2 462.547 3.990 50 30 JHEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccccc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000106464839 569854237 /nfs/dbraw/zinc/85/42/37/569854237.db2.gz BDNWCJAXDOQPAR-NQIIRXRSSA-N 0 2 459.531 3.775 50 30 JHEALN Cc1[nH]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000109713016 569860686 /nfs/dbraw/zinc/86/06/86/569860686.db2.gz LOVMEKIWPAZSAZ-PXNSSMCTSA-N 0 2 474.502 3.675 50 30 JHEALN COc1ccc(-c2csc([C@H](C#N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)n2)cc1 ZINC000222158296 569883842 /nfs/dbraw/zinc/88/38/42/569883842.db2.gz SFZWSODSTVTUPT-LQJIQPLVSA-N 0 2 456.593 3.721 50 30 JHEALN N#C[C@H](C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)c1nc(-c2c(F)cccc2F)cs1 ZINC000222048171 569883845 /nfs/dbraw/zinc/88/38/45/569883845.db2.gz PNGDHONVDLAFHF-DEZHIDQISA-N 0 2 462.547 3.990 50 30 JHEALN COc1ccc(CNC(=O)C[C@H]2SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000252643147 570090702 /nfs/dbraw/zinc/09/07/02/570090702.db2.gz ZSWGOLULJKFURR-LEWJYISDSA-N 0 2 453.564 3.512 50 30 JHEALN COc1ccc(CNC(=O)CC2SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000252643147 570090703 /nfs/dbraw/zinc/09/07/03/570090703.db2.gz ZSWGOLULJKFURR-LEWJYISDSA-N 0 2 453.564 3.512 50 30 JHEALN CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1 ZINC000058140273 195366545 /nfs/dbraw/zinc/36/65/45/195366545.db2.gz ZYHRJLVWJWXWAU-INIZCTEOSA-N 0 2 458.521 3.725 50 30 JHEALN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000009311105 518316079 /nfs/dbraw/zinc/31/60/79/518316079.db2.gz CCOUJBINBVWXJT-LICLKQGHSA-N 0 2 483.318 3.753 50 30 JHEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000002971042 518318960 /nfs/dbraw/zinc/31/89/60/518318960.db2.gz VWQJDRWUGZFBAF-DHDCSXOGSA-N 0 2 459.683 3.781 50 30 JHEALN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1Br ZINC000033497978 523441114 /nfs/dbraw/zinc/44/11/14/523441114.db2.gz GSHZOMXOGSVUTH-CBVHTYNASA-N 0 2 475.368 3.716 50 30 JHEALN COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1Br ZINC000033497978 523441129 /nfs/dbraw/zinc/44/11/29/523441129.db2.gz GSHZOMXOGSVUTH-CBVHTYNASA-N 0 2 475.368 3.716 50 30 JHEALN O=C(CC1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(I)cc1 ZINC000015768239 527143493 /nfs/dbraw/zinc/14/34/93/527143493.db2.gz VBJYMWZSGSDIDG-HNNXBMFYSA-N 0 2 484.363 3.918 50 30 JHEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(I)cc1 ZINC000015768239 527143503 /nfs/dbraw/zinc/14/35/03/527143503.db2.gz VBJYMWZSGSDIDG-HNNXBMFYSA-N 0 2 484.363 3.918 50 30 JHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 ZINC000102505032 536854069 /nfs/dbraw/zinc/85/40/69/536854069.db2.gz DWKMBMKWPSKSFP-WOOAAIBNSA-N 0 2 460.324 3.834 50 30 JHEALN COc1c(Cl)cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1Cl ZINC000002735688 554319190 /nfs/dbraw/zinc/31/91/90/554319190.db2.gz FXWMZMQUWOZTPK-GTQIFZCBSA-N 0 2 451.335 3.952 50 30 JHEALN COc1c(Cl)cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1Cl ZINC000002735688 554319195 /nfs/dbraw/zinc/31/91/95/554319195.db2.gz FXWMZMQUWOZTPK-GTQIFZCBSA-N 0 2 451.335 3.952 50 30 JHEALN CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020573045 555824519 /nfs/dbraw/zinc/82/45/19/555824519.db2.gz SMQVITHOHWDMSF-IBGZPJMESA-N 0 2 478.534 3.792 50 30 JHEALN CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020573043 555824532 /nfs/dbraw/zinc/82/45/32/555824532.db2.gz SMQVITHOHWDMSF-LJQANCHMSA-N 0 2 478.534 3.792 50 30 JHEALN CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OC ZINC000016115755 556126536 /nfs/dbraw/zinc/12/65/36/556126536.db2.gz SBIQSSHEGDLUHM-UXHMZNKVSA-N 0 2 460.943 3.698 50 30 JHEALN CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OC ZINC000016115755 556126538 /nfs/dbraw/zinc/12/65/38/556126538.db2.gz SBIQSSHEGDLUHM-UXHMZNKVSA-N 0 2 460.943 3.698 50 30 JHEALN COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)nc(OC)n1 ZINC000100005010 569751186 /nfs/dbraw/zinc/75/11/86/569751186.db2.gz PSOAMHBLZMLEFZ-SRZZPIQSSA-N 0 2 493.339 3.513 50 30 JHEALN COc1cccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000100918705 569775798 /nfs/dbraw/zinc/77/57/98/569775798.db2.gz GEMODPPJYICMKM-TYGLDRHGSA-N 0 2 495.582 3.917 50 30 aggregator JHEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101495080 569800111 /nfs/dbraw/zinc/80/01/11/569800111.db2.gz FNNHBSZLGCCGJM-IBGZPJMESA-N 0 2 481.530 3.509 50 30 JHEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101495080 569800112 /nfs/dbraw/zinc/80/01/12/569800112.db2.gz FNNHBSZLGCCGJM-IBGZPJMESA-N 0 2 481.530 3.509 50 30 JHEALN COc1ccc(-c2csc([C@H](C#N)C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)n2)cc1 ZINC000252487137 570081829 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ZINC000101766472 569804865 /nfs/dbraw/zinc/80/48/65/569804865.db2.gz GXFCVXLDMDYHAD-LJQANCHMSA-N 0 2 451.504 3.500 50 30 JHEALN COc1ccc(CNC(=O)C[C@H]2SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000252643149 570090712 /nfs/dbraw/zinc/09/07/12/570090712.db2.gz ZSWGOLULJKFURR-NHCUHLMSSA-N 0 2 453.564 3.512 50 30 JHEALN COc1ccc(CNC(=O)CC2SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000252643149 570090713 /nfs/dbraw/zinc/09/07/13/570090713.db2.gz ZSWGOLULJKFURR-NHCUHLMSSA-N 0 2 453.564 3.512 50 30 JHEALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000003301015 194272369 /nfs/dbraw/zinc/27/23/69/194272369.db2.gz IOUWCPLNOTURQQ-UHFFFAOYSA-N 0 2 452.448 3.528 50 30 JHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102798706 130307128 /nfs/dbraw/zinc/30/71/28/130307128.db2.gz VBEBNPRJNHHUQM-UYTDBDHRSA-N 0 2 483.458 3.674 50 30 JHEALN C=CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(OC)c1 ZINC000016091315 519136696 /nfs/dbraw/zinc/13/66/96/519136696.db2.gz JYQBCFDASPTWJK-UHFFFAOYSA-N 0 2 459.549 3.699 50 30 JHEALN CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C(C)C)s1 ZINC000018094203 522923650 /nfs/dbraw/zinc/92/36/50/522923650.db2.gz NHSQJMDBOPMJGM-HNNXBMFYSA-N 0 2 470.580 3.801 50 30 JHEALN COc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3O)nc(NCc3ccco3)[nH]2)cc1 ZINC000036026042 524719365 /nfs/dbraw/zinc/71/93/65/524719365.db2.gz UKNRGOBWRJHVPE-WYMPLXKRSA-N 0 2 476.453 3.889 50 30 JHEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1n[nH]c2c1CCC2 ZINC000009308786 526323189 /nfs/dbraw/zinc/32/31/89/526323189.db2.gz FBXATQIIEDTAIG-NGYBGAFCSA-N 0 2 484.177 3.932 50 30 JHEALN N#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1 ZINC000003530071 526450938 /nfs/dbraw/zinc/45/09/38/526450938.db2.gz DYIANDUBUNOHAB-UHFFFAOYSA-N 0 2 499.495 3.869 50 30 JHEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O ZINC000001211752 553933049 /nfs/dbraw/zinc/93/30/49/553933049.db2.gz 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CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CCCCO)C2=O)cc1 ZINC000017084589 556215688 /nfs/dbraw/zinc/21/56/88/556215688.db2.gz LOYNFPFYIOGGJJ-TVZLLBDRSA-N 0 2 469.563 3.596 50 30 JHEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCCO)C2=O)cc1 ZINC000017084589 556215692 /nfs/dbraw/zinc/21/56/92/556215692.db2.gz LOYNFPFYIOGGJJ-TVZLLBDRSA-N 0 2 469.563 3.596 50 30 JHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000017123067 556219925 /nfs/dbraw/zinc/21/99/25/556219925.db2.gz WVRKLZILKHDYAM-MRXNPFEDSA-N 0 2 483.458 3.831 50 30 JHEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=Nc2ccccc2)N(CC(OC)OC)C1=O ZINC000252609372 570085843 /nfs/dbraw/zinc/08/58/43/570085843.db2.gz HSRRJJSVZZWSSL-SFHVURJKSA-N 0 2 477.970 3.928 50 30 JHEALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(=Nc2ccccc2)N(CC(OC)OC)C1=O ZINC000252609372 570085845 /nfs/dbraw/zinc/08/58/45/570085845.db2.gz HSRRJJSVZZWSSL-SFHVURJKSA-N 0 2 477.970 3.928 50 30 JHEALN 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