smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc(C)c(CCC(=O)NCc2ccc(N(C)C)cc2)c(=O)[n-]1 ZINC000012555721 539566121 /nfs/dbraw/zinc/56/61/21/539566121.db2.gz QZZAZQIXDWCBCG-UHFFFAOYSA-N -1 1 360.483 2.115 50 10 FECAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1CCN1CCOCC1 ZINC000006735803 204264368 /nfs/dbraw/zinc/26/43/68/204264368.db2.gz OJNJEHDXOKDDTN-RVDMUPIBSA-N -1 1 364.492 2.059 50 10 FECAMM Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc([O-])c(O)c3)nc2n1 ZINC000008572927 204335438 /nfs/dbraw/zinc/33/54/38/204335438.db2.gz RDMYXZLESVAHOO-UHFFFAOYSA-N -1 1 357.391 2.321 50 10 FECAMM CC1CCN(C(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)CC1 ZINC000021537322 539684246 /nfs/dbraw/zinc/68/42/46/539684246.db2.gz UQLHWQRYHYZSKR-UHFFFAOYSA-N -1 1 373.438 2.028 50 10 FECAMM Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000095470897 542972725 /nfs/dbraw/zinc/97/27/25/542972725.db2.gz XCNYWHJJTFWULR-LFIBNONCSA-N -1 1 370.434 2.361 50 10 FECAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCc1cccnc1 ZINC000006423852 204248347 /nfs/dbraw/zinc/24/83/47/204248347.db2.gz GIPWOJMWKWMDPY-DTQAZKPQSA-N -1 1 370.478 2.189 50 10 FECAMM NC(=O)c1cc(C2=NNC(=NCc3ccc(F)cc3)SC2)ccc1[O-] ZINC000009836576 204384002 /nfs/dbraw/zinc/38/40/02/204384002.db2.gz NNYJRQIDPYPQHW-UHFFFAOYSA-N -1 1 358.398 2.227 50 10 FECAMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)ccc2[nH]1 ZINC000110585965 570879922 /nfs/dbraw/zinc/87/99/22/570879922.db2.gz NUBJTUYLTQIACK-GXDHUFHOSA-N -1 1 361.361 2.450 50 10 FECAMM CC[C@@H](C)N1C(=O)C(=CNc2cc(OC)ccc2OC)C(=O)[N-]C1=S ZINC000009397389 204366964 /nfs/dbraw/zinc/36/69/64/204366964.db2.gz BKUIQXQNHLKIHX-WJEYQPDNSA-N -1 1 363.439 2.041 50 10 FECAMM COc1ccccc1CNC(=O)Cc1c(C)c2ccc([O-])c(O)c2oc1=O ZINC000004089893 206169710 /nfs/dbraw/zinc/16/97/10/206169710.db2.gz RBLIDZSOEXTXHZ-UHFFFAOYSA-N -1 1 369.373 2.380 50 10 biogenic FECAMM Cc1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1C ZINC000016667403 539636081 /nfs/dbraw/zinc/63/60/81/539636081.db2.gz DVZWUMZLZBYLSE-DHDCSXOGSA-N -1 1 353.334 2.379 50 10 FECAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccccc1F ZINC000019877905 539670790 /nfs/dbraw/zinc/67/07/90/539670790.db2.gz FTVLITBMDRMYPM-LCYFTJDESA-N -1 1 357.410 2.490 50 10 FECAMM O=c1cc(CSc2nnnn2-c2ccccc2)c2cc(O)c([O-])cc2o1 ZINC000003348046 204094339 /nfs/dbraw/zinc/09/43/39/204094339.db2.gz SCMNGLSPJUWMKQ-UHFFFAOYSA-N -1 1 368.374 2.472 50 10 FECAMM CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000001160930 539339052 /nfs/dbraw/zinc/33/90/52/539339052.db2.gz WHBRTUMKKMXVOS-UHFFFAOYSA-N -1 1 369.446 2.407 50 10 FECAMM Cc1ccc(-c2csc(NC=C3C(=O)[N-]C(=S)NC3=O)n2)cc1C ZINC000017053291 539638603 /nfs/dbraw/zinc/63/86/03/539638603.db2.gz XCGOQNLCXXSLTH-UHFFFAOYSA-N -1 1 358.448 2.254 50 10 FECAMM CNS(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100273401 543025035 /nfs/dbraw/zinc/02/50/35/543025035.db2.gz ZFEANDFLEKWTMZ-SFQUDFHCSA-N -1 1 370.434 2.313 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000726264 539333076 /nfs/dbraw/zinc/33/30/76/539333076.db2.gz ARYGXQSEHZQHMK-UHFFFAOYSA-N -1 1 374.425 2.454 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OCCOc1ccccc1 ZINC000002948330 539356739 /nfs/dbraw/zinc/35/67/39/539356739.db2.gz ZJUYJKMQXGLWCC-UHFFFAOYSA-N -1 1 368.414 2.059 50 10 FECAMM C[C@@H]1CN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CCO1 ZINC000024529068 539734219 /nfs/dbraw/zinc/73/42/19/539734219.db2.gz GKKTZVIAJAOIMJ-OAHLLOKOSA-N -1 1 370.449 2.239 50 10 FECAMM O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)c1 ZINC000004703316 207040290 /nfs/dbraw/zinc/04/02/90/207040290.db2.gz AGCGOBFROXOLJI-UHFFFAOYSA-N -1 1 360.709 2.048 50 10 FECAMM CC[C@H](C)N1C(=O)C(=CNc2cc(OC)ccc2OC)C(=O)[N-]C1=S ZINC000009397390 207270042 /nfs/dbraw/zinc/27/00/42/207270042.db2.gz BKUIQXQNHLKIHX-JMZICWNOSA-N -1 1 363.439 2.041 50 10 FECAMM O=C1[N-]C(=S)N(Cc2ccccc2)C(=O)C1=CNCCc1ccccc1 ZINC000101034693 543026381 /nfs/dbraw/zinc/02/63/81/543026381.db2.gz BIDVUOCYCXPOBM-LGMDPLHJSA-N -1 1 365.458 2.146 50 10 FECAMM CCNc1nc(NCC)[n-]c(=NNC(=S)Nc2ccc(OC)cc2)n1 ZINC000004063905 539375239 /nfs/dbraw/zinc/37/52/39/539375239.db2.gz WPIWMSAAAIOXFW-UHFFFAOYSA-N -1 1 362.463 2.057 50 10 FECAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000004982191 539398380 /nfs/dbraw/zinc/39/83/80/539398380.db2.gz BVMNTYXFETXYMB-UHFFFAOYSA-N -1 1 360.395 2.340 50 10 FECAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000004982191 539398383 /nfs/dbraw/zinc/39/83/83/539398383.db2.gz BVMNTYXFETXYMB-UHFFFAOYSA-N -1 1 360.395 2.340 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000004982191 539398387 /nfs/dbraw/zinc/39/83/87/539398387.db2.gz BVMNTYXFETXYMB-UHFFFAOYSA-N -1 1 360.395 2.340 50 10 FECAMM O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)Nc1ccccc1 ZINC000006915794 207176952 /nfs/dbraw/zinc/17/69/52/207176952.db2.gz UQTLHMODJHFKJS-UHFFFAOYSA-N -1 1 367.390 2.408 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OCc1ccc(F)cc1 ZINC000001063060 219361734 /nfs/dbraw/zinc/36/17/34/219361734.db2.gz KNURJKOVLFZOFN-UHFFFAOYSA-N -1 1 356.378 2.319 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OCc2cccc(F)c2)c1 ZINC000001147086 219379977 /nfs/dbraw/zinc/37/99/77/219379977.db2.gz FGFLYYXXSIDJND-UHFFFAOYSA-N -1 1 356.378 2.319 50 10 FECAMM CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1[O-])C2=O ZINC000019312738 207655748 /nfs/dbraw/zinc/65/57/48/207655748.db2.gz ZXTWBPVQUCJZQS-UHFFFAOYSA-N -1 1 351.244 2.380 50 10 FECAMM CC(C)Oc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000001214410 539340127 /nfs/dbraw/zinc/34/01/27/539340127.db2.gz PHBZCMWEYZQEQY-UHFFFAOYSA-N -1 1 369.240 2.151 50 10 FECAMM Cc1cccc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)c1 ZINC000001171539 209485363 /nfs/dbraw/zinc/48/53/63/209485363.db2.gz VUIJACGFBQBTMF-UHFFFAOYSA-N -1 1 352.415 2.488 50 10 FECAMM Cc1ccc2nc([O-])c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000009972026 207290796 /nfs/dbraw/zinc/29/07/96/207290796.db2.gz SVZICUTVGGTMPR-WDZFZDKYSA-N -1 1 361.448 2.318 50 10 FECAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCc1ccco1 ZINC000020357467 527055588 /nfs/dbraw/zinc/05/55/88/527055588.db2.gz WPYGGDHPBHSOCY-QINSGFPZSA-N -1 1 359.451 2.387 50 10 FECAMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)cc1 ZINC000016265470 670017728 /nfs/dbraw/zinc/01/77/28/670017728.db2.gz VWZFRPBEGQPUFS-GDNBJRDFSA-N -1 1 355.419 2.173 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OCCOc2ccccc2)c1 ZINC000004575653 207029519 /nfs/dbraw/zinc/02/95/19/207029519.db2.gz HHVCJWSELGTMFB-UHFFFAOYSA-N -1 1 368.414 2.059 50 10 FECAMM Cc1ccc([N+](=O)[O-])cc1-n1cccc1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000004908828 207061476 /nfs/dbraw/zinc/06/14/76/207061476.db2.gz CHWJABCGKBMKJP-UHFFFAOYSA-N -1 1 356.363 2.449 50 10 FECAMM Cc1ccc([N+](=O)[O-])cc1-n1cccc1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000004908828 207061480 /nfs/dbraw/zinc/06/14/80/207061480.db2.gz CHWJABCGKBMKJP-UHFFFAOYSA-N -1 1 356.363 2.449 50 10 FECAMM Cc1ccc([N+](=O)[O-])cc1-n1cccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000004908828 207061484 /nfs/dbraw/zinc/06/14/84/207061484.db2.gz CHWJABCGKBMKJP-UHFFFAOYSA-N -1 1 356.363 2.449 50 10 FECAMM Cc1ccc(-c2csc(NC=C3C(=O)[N-]C(=S)NC3=O)n2)c(C)c1 ZINC000017026035 207605397 /nfs/dbraw/zinc/60/53/97/207605397.db2.gz RMUFAKWXMCKYAQ-UHFFFAOYSA-N -1 1 358.448 2.254 50 10 FECAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccccc1F ZINC000000980551 539336694 /nfs/dbraw/zinc/33/66/94/539336694.db2.gz FTVLITBMDRMYPM-UKTHLTGXSA-N -1 1 357.410 2.490 50 10 FECAMM CN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)[N-]C1=S ZINC000004544251 207027118 /nfs/dbraw/zinc/02/71/18/207027118.db2.gz BHVIWVUMKHFFCM-ONNFQVAWSA-N -1 1 364.224 2.187 50 10 FECAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000005647233 207110420 /nfs/dbraw/zinc/11/04/20/207110420.db2.gz DYGBXEKHZSPMTQ-GZTJUZNOSA-N -1 1 370.434 2.361 50 10 FECAMM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1Cl ZINC000101468577 209226120 /nfs/dbraw/zinc/22/61/20/209226120.db2.gz WXRBJIMGZAPWLO-OYGDSYQHSA-N -1 1 353.831 2.041 50 10 FECAMM Cc1ccc(C(=O)Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1 ZINC000001221331 539339653 /nfs/dbraw/zinc/33/96/53/539339653.db2.gz MAHGWIVENXSMOF-UHFFFAOYSA-N -1 1 366.398 2.129 50 10 FECAMM NC(=O)c1cc(C2=NNC(=NCCc3cccs3)SC2)ccc1[O-] ZINC000011127933 207310195 /nfs/dbraw/zinc/31/01/95/207310195.db2.gz REYPECKCVHXJFX-UHFFFAOYSA-N -1 1 360.464 2.192 50 10 FECAMM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000036384511 539989207 /nfs/dbraw/zinc/98/92/07/539989207.db2.gz OVGKGOCKQDNRIG-QPEQYQDCSA-N -1 1 369.333 2.079 50 10 FECAMM Cc1cc(C[N@@H+]2CC[C@@](N)(C(=O)[O-])C2)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000067841325 221292706 /nfs/dbraw/zinc/29/27/06/221292706.db2.gz GMXZNFPJRGSKME-FQEVSTJZSA-N -1 1 371.437 2.089 50 10 FECAMM Cc1cc(C[N@H+]2CC[C@@](N)(C(=O)[O-])C2)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000067841325 221292708 /nfs/dbraw/zinc/29/27/08/221292708.db2.gz GMXZNFPJRGSKME-FQEVSTJZSA-N -1 1 371.437 2.089 50 10 FECAMM COc1cc([N+](=O)[O-])cc([C@H]2NC(=N)Nc3nc4ccccc4n32)c1[O-] ZINC000575442905 571151945 /nfs/dbraw/zinc/15/19/45/571151945.db2.gz WUEZQDRAEKPWOS-AWEZNQCLSA-N -1 1 354.326 2.155 50 10 FECAMM CCCOc1cc(N(CC)CC)ccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000002464245 539349229 /nfs/dbraw/zinc/34/92/29/539349229.db2.gz KDCIPVHFTBMTFX-UHFFFAOYSA-N -1 1 361.467 2.236 50 10 FECAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012412876 539558544 /nfs/dbraw/zinc/55/85/44/539558544.db2.gz JICSPTLUWOCIQH-JYRVWZFOSA-N -1 1 365.309 2.174 50 10 FECAMM CN1C(=O)NC(=O)C(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000020146184 211269572 /nfs/dbraw/zinc/26/95/72/211269572.db2.gz ZHMUIMWZJVYYQK-UQCOIBPSSA-N -1 1 373.148 2.389 50 10 FECAMM COc1ccc(N2CCN(C(=O)c3cnc(C4CC4)[n-]c3=O)[C@@H](C)C2)cc1 ZINC000072426946 536688742 /nfs/dbraw/zinc/68/87/42/536688742.db2.gz CPOMCYRXCLDKBO-ZDUSSCGKSA-N -1 1 368.437 2.007 50 10 FECAMM COCCN1C(=O)/C(=C/c2c(OC)ccc3ccccc32)C(=O)[N-]C1=S ZINC000098086711 222227403 /nfs/dbraw/zinc/22/74/03/222227403.db2.gz WOIWRYRVMBPPSX-RVDMUPIBSA-N -1 1 370.430 2.122 50 10 FECAMM CCCCOCCCNC(=O)Cc1c(C)c2ccc([O-])c(O)c2oc1=O ZINC000006660782 539432687 /nfs/dbraw/zinc/43/26/87/539432687.db2.gz KHJWEDQMAPSIJL-UHFFFAOYSA-N -1 1 363.410 2.378 50 10 FECAMM O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000007708117 539463707 /nfs/dbraw/zinc/46/37/07/539463707.db2.gz VWDXWKWAVMHEFQ-UHFFFAOYSA-N -1 1 360.391 2.343 50 10 FECAMM CN1C(=O)C(=C2SC(=S)[N-]C2=O)c2cc(Br)ccc21 ZINC000013425463 211032397 /nfs/dbraw/zinc/03/23/97/211032397.db2.gz OTHVAOWPNZSTPT-HJWRWDBZSA-N -1 1 355.238 2.285 50 10 FECAMM CC[C@@H](C)N1C(=O)/C(=C/c2cnn(-c3ccccc3)c2)C(=O)[N-]C1=S ZINC000001137031 669943404 /nfs/dbraw/zinc/94/34/04/669943404.db2.gz JVOMQECGXWSYCH-KMHUVPDISA-N -1 1 354.435 2.298 50 10 FECAMM CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc4nncn4n3)c2=O)cc1 ZINC000101653791 222280943 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360.709 2.048 50 10 FECAMM CCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000019871592 211258943 /nfs/dbraw/zinc/25/89/43/211258943.db2.gz IJTPRLAGVBGJGV-UHFFFAOYSA-N -1 1 369.240 2.152 50 10 FECAMM COc1cccc(NC=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c1 ZINC000210995002 548667063 /nfs/dbraw/zinc/66/70/63/548667063.db2.gz BUQHVOHQMJNZAJ-NTEUORMPSA-N -1 1 357.391 2.028 50 10 FECAMM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc2c(c1)C(=O)NC2=O ZINC000101140772 570817111 /nfs/dbraw/zinc/81/71/11/570817111.db2.gz SWQYQAAUXGWTKJ-CXUHLZMHSA-N -1 1 364.336 2.428 50 10 FECAMM CN(C)c1ncc(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)cn1 ZINC000001152836 669943570 /nfs/dbraw/zinc/94/35/70/669943570.db2.gz QUXXIHWEMONHOM-MDWZMJQESA-N -1 1 359.455 2.342 50 10 FECAMM Cc1ccc(COc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1 ZINC000002773682 539352858 /nfs/dbraw/zinc/35/28/58/539352858.db2.gz LORCATPKUDEWFT-UHFFFAOYSA-N -1 1 352.415 2.488 50 10 FECAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)N(C)C ZINC000006339259 539425857 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ZINC000002811593 539354787 /nfs/dbraw/zinc/35/47/87/539354787.db2.gz ZOBBGMSPPWMFSG-UHFFFAOYSA-N -1 1 371.378 2.152 50 10 FECAMM Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000002811593 539354790 /nfs/dbraw/zinc/35/47/90/539354790.db2.gz ZOBBGMSPPWMFSG-UHFFFAOYSA-N -1 1 371.378 2.152 50 10 FECAMM CC[C@H](C)N1C(=O)C(=CNc2ccc3oc(=O)ccc3c2)C(=O)[N-]C1=S ZINC000009303374 539500686 /nfs/dbraw/zinc/50/06/86/539500686.db2.gz MCTSDDOUOTXNDT-AVMBBCFPSA-N -1 1 371.418 2.131 50 10 FECAMM O=C1N=C(N2CCOCC2)S/C1=C/c1ccc([O-])c(Br)c1 ZINC000002589198 210407135 /nfs/dbraw/zinc/40/71/35/210407135.db2.gz RNKDVYCYRGDGJM-XYOKQWHBSA-N -1 1 369.240 2.457 50 10 FECAMM CCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)[N-]C1=O ZINC000004268603 539380582 /nfs/dbraw/zinc/38/05/82/539380582.db2.gz MUYMJTJQJJCERV-FLIBITNWSA-N -1 1 360.464 2.314 50 10 FECAMM O=C1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)cc3c2N1CC3 ZINC000005153479 539403351 /nfs/dbraw/zinc/40/33/51/539403351.db2.gz PFQPRWHOFACCJJ-UHFFFAOYSA-N -1 1 372.402 2.051 50 10 FECAMM COC(=O)c1ccc(-n2c(C)cc(/C=C3\NC(=S)[N-]C3=O)c2C)cc1 ZINC000015723385 220161818 /nfs/dbraw/zinc/16/18/18/220161818.db2.gz BWXDHTMRNABGOU-DHDCSXOGSA-N -1 1 355.419 2.226 50 10 FECAMM CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1[O-])C2O ZINC000019323000 220250031 /nfs/dbraw/zinc/25/00/31/220250031.db2.gz SUBBLAPVQXFTRZ-UHFFFAOYSA-N -1 1 353.260 2.172 50 10 FECAMM CN1c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)cc2C(C)(C)C1=O ZINC000021108939 220352275 /nfs/dbraw/zinc/35/22/75/220352275.db2.gz CAORFLRNGGGJEL-UHFFFAOYSA-N -1 1 374.418 2.470 50 10 FECAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102570556 570833761 /nfs/dbraw/zinc/83/37/61/570833761.db2.gz DPKLSVHUEPYXBH-MDWZMJQESA-N -1 1 365.309 2.174 50 10 FECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCCOc2ccccc2)cc1 ZINC000002947732 539356971 /nfs/dbraw/zinc/35/69/71/539356971.db2.gz XKBONYRKXFICSH-UHFFFAOYSA-N -1 1 368.414 2.059 50 10 FECAMM CCOC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000012413404 539558406 /nfs/dbraw/zinc/55/84/06/539558406.db2.gz QHPJWPQRZMBKTG-GHXNOFRVSA-N -1 1 353.421 2.126 50 10 FECAMM CCc1ccc(-c2csc(NC=C3C(=O)[N-]C(=S)NC3=O)n2)cc1 ZINC000023114578 539706013 /nfs/dbraw/zinc/70/60/13/539706013.db2.gz IFVOXKWGJNCCBM-UHFFFAOYSA-N -1 1 358.448 2.199 50 10 FECAMM COc1ccc(N2CCN(C(=O)c3cnc(C4CC4)[n-]c3=O)[C@H](C)C2)cc1 ZINC000072426945 536689741 /nfs/dbraw/zinc/68/97/41/536689741.db2.gz CPOMCYRXCLDKBO-CYBMUJFWSA-N -1 1 368.437 2.007 50 10 FECAMM Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1Cl ZINC000101468581 222275624 /nfs/dbraw/zinc/27/56/24/222275624.db2.gz WXRBJIMGZAPWLO-SERMCNLOSA-N -1 1 353.831 2.041 50 10 FECAMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCc1ccccc1 ZINC000001220221 539339704 /nfs/dbraw/zinc/33/97/04/539339704.db2.gz XBHDZICEMYAKJJ-UHFFFAOYSA-N -1 1 368.414 2.189 50 10 FECAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCCc1ccccc1 ZINC000004089582 539376704 /nfs/dbraw/zinc/37/67/04/539376704.db2.gz MPZMTYRIBGIUDS-UHFFFAOYSA-N -1 1 353.374 2.414 50 10 biogenic FECAMM CC[C@H](C)N1C(=O)C(=CNc2ccc(OC)cc2OC)C(=O)[N-]C1=S ZINC000009360179 539501576 /nfs/dbraw/zinc/50/15/76/539501576.db2.gz OVYZULXQLZEVAG-JMZICWNOSA-N -1 1 363.439 2.041 50 10 FECAMM Cc1ccc(COc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000004695844 539390159 /nfs/dbraw/zinc/39/01/59/539390159.db2.gz ZSYKWIKUUSYJEA-UHFFFAOYSA-N -1 1 352.415 2.488 50 10 FECAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NC1Cc2ccccc2C1 ZINC000009547611 539504129 /nfs/dbraw/zinc/50/41/29/539504129.db2.gz BNVPDWGNFNKHER-UHFFFAOYSA-N -1 1 365.385 2.339 50 10 FECAMM COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1[N-]S(C)(=O)=O ZINC000019855505 539669987 /nfs/dbraw/zinc/66/99/87/539669987.db2.gz KDDIXEHUPDSPIN-UHFFFAOYSA-N -1 1 372.450 2.437 50 10 FECAMM