smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 ZINC000028629476 526214583 /nfs/dbraw/zinc/21/45/83/526214583.db2.gz BFCDCKVMNUHOJW-QGZVFWFLSA-N -1 1 424.526 2.893 40 30 HFEBMM COc1cc(CN=Nc2nn[n-]n2)cc(Br)c1OCc1ccccc1 ZINC000016195693 558778198 /nfs/dbraw/zinc/77/81/98/558778198.db2.gz CWEFOPFVRKRAIC-GIJQJNRQSA-N -1 1 403.240 2.996 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)C(=O)[N-]C1=S ZINC000059565727 568706672 /nfs/dbraw/zinc/70/66/72/568706672.db2.gz JESJMXLUOPJMKK-QPJJXVBHSA-N -1 1 420.082 2.617 40 30 HFEBMM C/C(=N\N)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005831748 557676626 /nfs/dbraw/zinc/67/66/26/557676626.db2.gz COLVBLXTZSBAMV-YRLHZAROSA-N -1 1 421.497 2.914 40 30 HFEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2 ZINC000004944338 560616445 /nfs/dbraw/zinc/61/64/45/560616445.db2.gz XCNJLWVBSVFMGM-NSHDSACASA-N -1 1 403.460 2.548 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C(=O)[N-]C1=S ZINC000408903719 560652402 /nfs/dbraw/zinc/65/24/02/560652402.db2.gz XJLOPWMFMUQXNQ-LFIBNONCSA-N -1 1 410.451 2.854 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(Br)c2)C(=O)[N-]C1=S ZINC000009260198 568986258 /nfs/dbraw/zinc/98/62/58/568986258.db2.gz FYBLNXRJLBNDEZ-WEVVVXLNSA-N -1 1 415.696 2.924 40 30 HFEBMM C=CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 ZINC000102960495 569042239 /nfs/dbraw/zinc/04/22/39/569042239.db2.gz YVFYVBLUEAEFIH-ZZZRMYSXSA-N -1 1 408.483 2.999 40 30 HFEBMM CC(C)Oc1c(Br)cc(Br)cc1CN=Nc1nn[n-]n1 ZINC000006762708 557719981 /nfs/dbraw/zinc/71/99/81/557719981.db2.gz LAWQEFIYWNLBSQ-LHHJGKSTSA-N -1 1 404.066 2.958 40 30 HFEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O ZINC000408739878 557805692 /nfs/dbraw/zinc/80/56/92/557805692.db2.gz BHDRWYGCUKCUQE-GNZXAGPDSA-N -1 1 417.830 2.510 40 30 HFEBMM O=C([O-])c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408741705 557808621 /nfs/dbraw/zinc/80/86/21/557808621.db2.gz NJCUEFWYVVIEKC-IEEVUCOHSA-N -1 1 401.831 2.805 40 30 HFEBMM COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(C)o3)[n-]2)c(OC)c1 ZINC000020407298 558360494 /nfs/dbraw/zinc/36/04/94/558360494.db2.gz HSBPDWJNXPDNMG-DJKKODMXSA-N -1 1 416.463 2.900 40 30 HFEBMM C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000019818974 569018537 /nfs/dbraw/zinc/01/85/37/569018537.db2.gz JJDPAVWWHAEVBR-MRXNPFEDSA-N -1 1 407.474 2.858 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)C(=O)[N-]C1=S ZINC000408902977 560652306 /nfs/dbraw/zinc/65/23/06/560652306.db2.gz SYLLYRSLZOVUQP-LDADJPATSA-N -1 1 403.463 2.950 40 30 HFEBMM C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Br ZINC000408903792 560652564 /nfs/dbraw/zinc/65/25/64/560652564.db2.gz ZFFLCRXHGCPOKH-FMIVXFBMSA-N -1 1 407.289 2.827 40 30 HFEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O ZINC000408739879 557805645 /nfs/dbraw/zinc/80/56/45/557805645.db2.gz BHDRWYGCUKCUQE-NXSNIQIJSA-N -1 1 417.830 2.510 40 30 HFEBMM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC ZINC000408902967 560652327 /nfs/dbraw/zinc/65/23/27/560652327.db2.gz STRLBTYHMQBWQU-UKTHLTGXSA-N -1 1 404.875 2.563 40 30 HFEBMM Cc1ccc(-c2c(C#N)c(S)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 ZINC000102970201 569042259 /nfs/dbraw/zinc/04/22/59/569042259.db2.gz JVDZJBPDKXEMNZ-UHFFFAOYSA-N -1 1 422.491 2.788 40 30 HFEBMM Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000000538399 557018415 /nfs/dbraw/zinc/01/84/15/557018415.db2.gz WJLQPSZXCOYTHS-UHFFFAOYSA-N -1 1 408.435 2.994 40 30 in-man HFEBMM COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1 ZINC000102959757 569042278 /nfs/dbraw/zinc/04/22/78/569042278.db2.gz BOCKFRFZTHNSQZ-XATMHOQWSA-N -1 1 414.462 2.590 40 30 HFEBMM CCOc1ccc([C@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673835 521276159 /nfs/dbraw/zinc/27/61/59/521276159.db2.gz IOCBYFSDGHHZCI-GOSISDBHSA-N -1 1 422.485 2.570 40 30 HFEBMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 ZINC000028629477 526214167 /nfs/dbraw/zinc/21/41/67/526214167.db2.gz BFCDCKVMNUHOJW-KRWDZBQOSA-N -1 1 424.526 2.893 40 30 HFEBMM Cc1c(C=N[N-]c2nnc3c4ccccc4n(C)c3n2)c(=O)n(-c2ccccc2)n1C ZINC000005330492 557645136 /nfs/dbraw/zinc/64/51/36/557645136.db2.gz ZVGLGHIUPOXVIM-YDZHTSKRSA-N -1 1 412.457 2.760 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)[N-]C1=S ZINC000408903605 560652415 /nfs/dbraw/zinc/65/24/15/560652415.db2.gz UFGBXSDFRFXPQF-LDADJPATSA-N -1 1 423.450 2.987 40 30 HFEBMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002889847 568814722 /nfs/dbraw/zinc/81/47/22/568814722.db2.gz RGVNBDYTTOZBSA-UHFFFAOYSA-N -1 1 420.447 2.840 40 30 HFEBMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002889847 568814725 /nfs/dbraw/zinc/81/47/25/568814725.db2.gz RGVNBDYTTOZBSA-UHFFFAOYSA-N -1 1 420.447 2.840 40 30 HFEBMM COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1 ZINC000007612090 557751684 /nfs/dbraw/zinc/75/16/84/557751684.db2.gz BOCKFRFZTHNSQZ-XZXQKEKISA-N -1 1 414.462 2.590 40 30 HFEBMM COc1cc(C=Nn2c(C)n[n-]c2=S)cc(I)c1OC ZINC000062683867 569352539 /nfs/dbraw/zinc/35/25/39/569352539.db2.gz JZAKZKKYOKVDIK-MKMNVTDBSA-N -1 1 404.233 2.753 40 30 HFEBMM CCOc1ccc([C@@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673838 521248003 /nfs/dbraw/zinc/24/80/03/521248003.db2.gz IOCBYFSDGHHZCI-SFHVURJKSA-N -1 1 422.485 2.570 40 30 HFEBMM O=C([O-])c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408741708 557808681 /nfs/dbraw/zinc/80/86/81/557808681.db2.gz NJCUEFWYVVIEKC-UMXKZIAQSA-N -1 1 401.831 2.805 40 30 HFEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2 ZINC000004944339 560616426 /nfs/dbraw/zinc/61/64/26/560616426.db2.gz XCNJLWVBSVFMGM-LLVKDONJSA-N -1 1 403.460 2.548 40 30 HFEBMM CC(=NNc1nnc(SCC(=O)Nc2ccccn2)[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000020159932 558342626 /nfs/dbraw/zinc/34/26/26/558342626.db2.gz GCFJSHKYPNSMTF-SRZZPIQSSA-N -1 1 412.435 2.675 40 30 HFEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl ZINC000408740139 557806123 /nfs/dbraw/zinc/80/61/23/557806123.db2.gz IRUAFIWNQVTCBW-QOJWJBQSSA-N -1 1 401.831 2.805 40 30 HFEBMM COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(F)c1 ZINC000007612089 557751719 /nfs/dbraw/zinc/75/17/19/557751719.db2.gz SLZAMMIQVSAHEK-XZXQKEKISA-N -1 1 414.462 2.590 40 30 HFEBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408744418 557811197 /nfs/dbraw/zinc/81/11/97/557811197.db2.gz ZMRPQUAQZDOSRG-UMXKZIAQSA-N -1 1 401.831 2.805 40 30 HFEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccccc1 ZINC000409067660 560672468 /nfs/dbraw/zinc/67/24/68/560672468.db2.gz QMYSQODYYAHREL-UHFFFAOYSA-N -1 1 408.479 2.917 40 30 HFEBMM COc1cc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N/C2CC2)ccc1O ZINC000102411268 569039518 /nfs/dbraw/zinc/03/95/18/569039518.db2.gz BRLCJDXXEQEALG-HKPXGLIESA-N -1 1 424.482 2.681 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000408901417 560651345 /nfs/dbraw/zinc/65/13/45/560651345.db2.gz FBTCGJQPYDBUGK-LFIBNONCSA-N -1 1 423.450 2.987 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C(=O)[N-]C1=S ZINC000408901980 560651426 /nfs/dbraw/zinc/65/14/26/560651426.db2.gz DFHFSKLZDAKGHA-LFIBNONCSA-N -1 1 410.451 2.854 40 30 HFEBMM C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000019818975 569018568 /nfs/dbraw/zinc/01/85/68/569018568.db2.gz JJDPAVWWHAEVBR-INIZCTEOSA-N -1 1 407.474 2.858 40 30 HFEBMM C=CCN1C(=O)/C(=C\c2cc(Br)c(Br)o2)C(=O)[N-]C1=S ZINC000032193800 518829589 /nfs/dbraw/zinc/82/95/89/518829589.db2.gz JESJMXLUOPJMKK-DAXSKMNVSA-N -1 1 420.082 2.617 40 30 HFEBMM Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])[n-]2)o1 ZINC000020407302 558360361 /nfs/dbraw/zinc/36/03/61/558360361.db2.gz FDJFAKGQRBBVGQ-CAOOACKPSA-N -1 1 401.408 2.791 40 30 HFEBMM CCOC(=O)c1[n-]c(=NN=C(C(=O)c2ccccc2)C2=NC(=O)CS2)sc1C ZINC000016683064 571308515 /nfs/dbraw/zinc/30/85/15/571308515.db2.gz OCKGKUSDQYOOQZ-KGENOOAVSA-N -1 1 416.484 2.951 40 30 HFEBMM CCOC(=O)c1[n-]c(=NN=C(C(=O)c2ccccc2)c2nc(O)cs2)sc1C ZINC000016683064 571308516 /nfs/dbraw/zinc/30/85/16/571308516.db2.gz OCKGKUSDQYOOQZ-KGENOOAVSA-N -1 1 416.484 2.951 40 30 HFEBMM CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc2c(c1)OCCO2 ZINC000013145331 558522706 /nfs/dbraw/zinc/52/27/06/558522706.db2.gz LAHSBLOBYCRJJD-DOQLONCLSA-N -1 1 424.482 2.595 40 30 HFEBMM CCNC(=S)N/N=C/c1cc(OC)c([O-])c(Br)c1Br ZINC000006843270 569362102 /nfs/dbraw/zinc/36/21/02/569362102.db2.gz JLWDAPVETACHHJ-PJQLUOCWSA-N -1 1 411.119 2.744 40 30 HFEBMM C=CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 ZINC000013139008 558521733 /nfs/dbraw/zinc/52/17/33/558521733.db2.gz YVFYVBLUEAEFIH-KRJGEVQMSA-N -1 1 408.483 2.999 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C(=O)[N-]C1=S ZINC000408902558 560652172 /nfs/dbraw/zinc/65/21/72/560652172.db2.gz JXDRCOPCKZFFOS-LFIBNONCSA-N -1 1 410.451 2.854 40 30 HFEBMM CCOc1cccc([C@@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000020673858 521419044 /nfs/dbraw/zinc/41/90/44/521419044.db2.gz GYLHBFMFDUBNJM-SFHVURJKSA-N -1 1 422.485 2.570 40 30 HFEBMM CCc1ccc([C@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673830 524056657 /nfs/dbraw/zinc/05/66/57/524056657.db2.gz DARVPFSRMOWTLG-GOSISDBHSA-N -1 1 406.486 2.733 40 30 HFEBMM C=CCN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O ZINC000409125575 560681015 /nfs/dbraw/zinc/68/10/15/560681015.db2.gz BEFAHHWAIYJRIB-BJMVGYQFSA-N -1 1 404.591 2.729 40 30 HFEBMM CCOc1cccc([C@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000020673856 521426238 /nfs/dbraw/zinc/42/62/38/521426238.db2.gz GYLHBFMFDUBNJM-GOSISDBHSA-N -1 1 422.485 2.570 40 30 HFEBMM CCc1ccc([C@@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673833 524041180 /nfs/dbraw/zinc/04/11/80/524041180.db2.gz DARVPFSRMOWTLG-SFHVURJKSA-N -1 1 406.486 2.733 40 30 HFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cc(Br)ccc1F)CC(=O)N2 ZINC000004944259 560616256 /nfs/dbraw/zinc/61/62/56/560616256.db2.gz XYQIOJKNESVWTB-JTQLQIEISA-N -1 1 408.252 2.871 40 30 HFEBMM C/C(=N/N)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296271 518449103 /nfs/dbraw/zinc/44/91/03/518449103.db2.gz COLVBLXTZSBAMV-UKMLSDDSSA-N -1 1 421.497 2.914 40 30 HFEBMM COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccccc1F ZINC000006435525 557702288 /nfs/dbraw/zinc/70/22/88/557702288.db2.gz UWHNVRKABOKTQZ-XZXQKEKISA-N -1 1 414.462 2.590 40 30 HFEBMM O=C(CSc1nnc(NN=Cc2cccs2)[n-]1)NCCc1ccc(F)cc1 ZINC000020479769 558374993 /nfs/dbraw/zinc/37/49/93/558374993.db2.gz MUPNDKJNIYPYJT-KEBDBYFISA-N -1 1 404.496 2.902 40 30 HFEBMM CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000007655210 557754092 /nfs/dbraw/zinc/75/40/92/557754092.db2.gz GLIYVFBLTIKKQQ-JOJRYIPASA-N -1 1 411.443 2.732 40 30 HFEBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408744416 557811172 /nfs/dbraw/zinc/81/11/72/557811172.db2.gz ZMRPQUAQZDOSRG-IEEVUCOHSA-N -1 1 401.831 2.805 40 30 HFEBMM C/C(=N\N)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005831758 557676707 /nfs/dbraw/zinc/67/67/07/557676707.db2.gz COLVBLXTZSBAMV-WFUUKNASSA-N -1 1 421.497 2.914 40 30 HFEBMM CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(C)o3)[n-]2)s1 ZINC000020191027 558344518 /nfs/dbraw/zinc/34/45/18/558344518.db2.gz MLGKKXFKDFGNTI-GIDUJCDVSA-N -1 1 424.537 2.846 40 30 HFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cc(Br)ccc1F)CC(=O)N2 ZINC000004944258 560616251 /nfs/dbraw/zinc/61/62/51/560616251.db2.gz XYQIOJKNESVWTB-SNVBAGLBSA-N -1 1 408.252 2.871 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000408901252 560651297 /nfs/dbraw/zinc/65/12/97/560651297.db2.gz CPFSLSZPHPSIOX-SFQUDFHCSA-N -1 1 423.450 2.987 40 30 HFEBMM Cc1ccc(S(=O)(=O)N/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000408905555 560651917 /nfs/dbraw/zinc/65/19/17/560651917.db2.gz ZFCCQEGANOQBSL-CXUHLZMHSA-N -1 1 416.240 2.618 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(=O)[N-]C1=S ZINC000408902873 560652354 /nfs/dbraw/zinc/65/23/54/560652354.db2.gz MRKJLHXEYAUPHO-SFQUDFHCSA-N -1 1 423.494 2.693 40 30 HFEBMM COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccccc1F ZINC000102959786 569042268 /nfs/dbraw/zinc/04/22/68/569042268.db2.gz UWHNVRKABOKTQZ-XATMHOQWSA-N -1 1 414.462 2.590 40 30 HFEBMM C/C(=N/N)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296266 559159988 /nfs/dbraw/zinc/15/99/88/559159988.db2.gz COLVBLXTZSBAMV-QCZLAOTDSA-N -1 1 421.497 2.914 40 30 HFEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)[N-]C1=S ZINC000408902182 560651306 /nfs/dbraw/zinc/65/13/06/560651306.db2.gz LMXCXUCNHYNKMX-QGOAFFKASA-N -1 1 421.478 2.517 40 30 HFEBMM COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(F)c1 ZINC000102959779 569042261 /nfs/dbraw/zinc/04/22/61/569042261.db2.gz SLZAMMIQVSAHEK-XATMHOQWSA-N -1 1 414.462 2.590 40 30 HFEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl ZINC000408740138 557805848 /nfs/dbraw/zinc/80/58/48/557805848.db2.gz IRUAFIWNQVTCBW-PCQWDSEFSA-N -1 1 401.831 2.805 40 30 HFEBMM CC(=NNc1nnc(SCC(=O)NCc2ccco2)[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000020159884 558342616 /nfs/dbraw/zinc/34/26/16/558342616.db2.gz NCIOPKUGPUVGNA-RGVLZGJSSA-N -1 1 415.435 2.551 40 30 HFEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 ZINC000225377275 559271954 /nfs/dbraw/zinc/27/19/54/559271954.db2.gz YLTWSTOFHKZDAZ-UHFFFAOYSA-N -1 1 416.455 2.714 40 30 HFEBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000408914930 569386468 /nfs/dbraw/zinc/38/64/68/569386468.db2.gz ZWBIPHGYLLAWQV-LICLKQGHSA-N -1 1 421.478 2.792 40 30 HFEBMM