smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000004066523 204026069 /nfs/dbraw/zinc/02/60/69/204026069.db2.gz SIYUHBCWCHSUIT-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000004066523 204026074 /nfs/dbraw/zinc/02/60/74/204026074.db2.gz SIYUHBCWCHSUIT-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000004066523 204026077 /nfs/dbraw/zinc/02/60/77/204026077.db2.gz SIYUHBCWCHSUIT-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000004147414 204029189 /nfs/dbraw/zinc/02/91/89/204029189.db2.gz BPCBUAKAPUNREA-UHFFFAOYSA-N -1 1 393.420 3.271 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2cccc3ccccc32)cc1 ZINC000004832008 204079949 /nfs/dbraw/zinc/07/99/49/204079949.db2.gz PEOFYYOEZKUTRS-UHFFFAOYSA-N -1 1 388.448 3.333 50 10 GGCAMM O=c1c2ccc3c(c2[n-]n1CCc1ccc(F)cc1)C(=O)c1ccccc1C3=O ZINC000004862823 204083188 /nfs/dbraw/zinc/08/31/88/204083188.db2.gz DRQUWYWMJQCYLC-UHFFFAOYSA-N -1 1 386.382 3.487 50 10 GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@H]1CCCc2ccccc21 ZINC000006660350 204190492 /nfs/dbraw/zinc/19/04/92/204190492.db2.gz MEZYUQNIJOEPSS-KRWDZBQOSA-N -1 1 379.412 3.249 50 10 GGCAMM O=C([O-])[C@@H]1CCC[N@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21 ZINC000027047059 206008451 /nfs/dbraw/zinc/00/84/51/206008451.db2.gz CUDSZBUCKSGWDD-INIZCTEOSA-N -1 1 381.384 3.340 50 10 GGCAMM COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000096475863 136187227 /nfs/dbraw/zinc/18/72/27/136187227.db2.gz OYHHQLJNLQXKAQ-RIYZIHGNSA-N -1 1 397.343 3.124 50 10 GGCAMM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)ccc2[O-])[NH2+]1 ZINC000004026036 564200308 /nfs/dbraw/zinc/20/03/08/564200308.db2.gz VKCHTYMIWIYDGN-RHSMWYFYSA-N -1 1 387.233 3.324 50 10 biogenic GGCAMM COc1ccc(S(=O)(=O)[N-]c2cccc(N3CCOCC3)c2)c2ccccc12 ZINC000000645777 570213902 /nfs/dbraw/zinc/21/39/02/570213902.db2.gz JEEHEHOTUZRVJW-UHFFFAOYSA-N -1 1 398.484 3.486 50 10 GGCAMM COc1ccc(OC)c(C(=O)c2coc3ccc([O-])c(CN4CCOCC4)c23)c1 ZINC000019830714 570223299 /nfs/dbraw/zinc/22/32/99/570223299.db2.gz HEFRYOSFVSUCDR-UHFFFAOYSA-N -1 1 397.427 3.219 50 10 GGCAMM Cc1c(/C=C2\C(=O)[N-]C(=O)NC2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000001168788 570253100 /nfs/dbraw/zinc/25/31/00/570253100.db2.gz QCQRGICVPSBICN-UHFFFAOYSA-N -1 1 393.830 3.401 50 10 GGCAMM Cc1c(/C=C2/C(=O)[N-]C(=O)NC2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000001168788 570253103 /nfs/dbraw/zinc/25/31/03/570253103.db2.gz QCQRGICVPSBICN-UHFFFAOYSA-N -1 1 393.830 3.401 50 10 GGCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000002307359 570281914 /nfs/dbraw/zinc/28/19/14/570281914.db2.gz WJFRRVYEUUNVIH-LDADJPATSA-N -1 1 399.541 3.420 50 10 GGCAMM COc1cc(N=Cc2c(C)[n-]n(-c3nc4ccccc4[nH]3)c2=O)cc(OC)c1 ZINC000100430146 570360349 /nfs/dbraw/zinc/36/03/49/570360349.db2.gz QLLUMYBDMKJSED-LFIBNONCSA-N -1 1 377.404 3.299 50 10 GGCAMM O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(F)c4)C3=O)o2)cc1 ZINC000012630283 570692918 /nfs/dbraw/zinc/69/29/18/570692918.db2.gz SBYJMJYJKHOALO-BOPFTXTBSA-N -1 1 392.342 3.245 50 10 GGCAMM CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)[N-]C1=S ZINC000001130972 570712519 /nfs/dbraw/zinc/71/25/19/570712519.db2.gz DNVXIKVMKURTIE-GZTJUZNOSA-N -1 1 381.501 3.358 50 10 GGCAMM O=C1[N-]C(=O)/C(=C\c2c(OCc3ccccc3F)ccc3ccccc32)C(=O)N1 ZINC000001177999 570713435 /nfs/dbraw/zinc/71/34/35/570713435.db2.gz XAESRBGDDLTENX-UHFFFAOYSA-N -1 1 390.370 3.307 50 10 GGCAMM O=C1[N-]C(=O)/C(=C/c2c(OCc3ccccc3F)ccc3ccccc32)C(=O)N1 ZINC000001177999 570713440 /nfs/dbraw/zinc/71/34/40/570713440.db2.gz XAESRBGDDLTENX-UHFFFAOYSA-N -1 1 390.370 3.307 50 10 GGCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S ZINC000013691719 570776064 /nfs/dbraw/zinc/77/60/64/570776064.db2.gz MKRLFKWTBZBEQW-OQLLNIDSSA-N -1 1 396.453 3.077 50 10 GGCAMM O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)o1 ZINC000013810085 570791257 /nfs/dbraw/zinc/79/12/57/570791257.db2.gz PHTIJOUIKGXYFG-BOPFTXTBSA-N -1 1 392.342 3.245 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000013898526 570799834 /nfs/dbraw/zinc/79/98/34/570799834.db2.gz VESXSOROGKBYTH-DHDCSXOGSA-N -1 1 384.417 3.099 50 10 GGCAMM CN1C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)C(=O)[N-]C1=S ZINC000001134404 1398301702 /nfs/dbraw/zinc/30/17/02/1398301702.db2.gz UHINZUKGOWRYQH-LICLKQGHSA-N -1 1 393.443 3.085 50 10 GGCAMM O=C([O-])[C@@H]1CCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(F)cc3)coc21 ZINC000004024700 1398376968 /nfs/dbraw/zinc/37/69/68/1398376968.db2.gz WZOBJNOPFAHZTE-KRWDZBQOSA-N -1 1 383.375 3.354 50 10 biogenic GGCAMM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000015659263 1399183246 /nfs/dbraw/zinc/18/32/46/1399183246.db2.gz SLQXJFHKDNFDEI-QPEQYQDCSA-N -1 1 397.343 3.124 50 10 GGCAMM COc1ccc(N2CCN(Cc3cc(=O)oc4cc(C)cc([O-])c34)CC2)cc1 ZINC000095481516 1410314554 /nfs/dbraw/zinc/31/45/54/1410314554.db2.gz DQXBANHXTGPONS-UHFFFAOYSA-N -1 1 380.444 3.138 50 10 GGCAMM Cc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000001177906 206363517 /nfs/dbraw/zinc/36/35/17/206363517.db2.gz CMYHRLPJEFXBSG-UHFFFAOYSA-N -1 1 378.215 3.150 50 10 GGCAMM Cc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000001177906 206363520 /nfs/dbraw/zinc/36/35/20/206363520.db2.gz CMYHRLPJEFXBSG-UHFFFAOYSA-N -1 1 378.215 3.150 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc(Cl)c1C ZINC000013943062 207004020 /nfs/dbraw/zinc/00/40/20/207004020.db2.gz PIMVOVVGFMCADF-NTEUORMPSA-N -1 1 387.892 3.312 50 10 GGCAMM Cc1ccc(N2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])C2=O)cc1C ZINC000013897967 207004149 /nfs/dbraw/zinc/00/41/49/207004149.db2.gz SVZUBVGXXBLMHA-AUWJEWJLSA-N -1 1 387.779 3.032 50 10 GGCAMM Cc1cc(C=C2C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000015012546 207039783 /nfs/dbraw/zinc/03/97/83/207039783.db2.gz LVKQQODCQDEJII-OQLLNIDSSA-N -1 1 381.388 3.033 50 10 GGCAMM COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000015723160 207055485 /nfs/dbraw/zinc/05/54/85/207055485.db2.gz OYHHQLJNLQXKAQ-ZSOIEALJSA-N -1 1 397.343 3.124 50 10 GGCAMM CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C1=O ZINC000020030459 207174046 /nfs/dbraw/zinc/17/40/46/207174046.db2.gz GCSDDPRIZUYDLR-MHWRWJLKSA-N -1 1 381.388 3.114 50 10 GGCAMM Cc1cc(=O)oc2c1ccc([O-])c2CNc1ccc(CN2CCOCC2)cc1 ZINC000020573478 207204405 /nfs/dbraw/zinc/20/44/05/207204405.db2.gz VFGXPUYUFJCCIQ-UHFFFAOYSA-N -1 1 380.444 3.251 50 10 GGCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1cccs1 ZINC000020921917 207219291 /nfs/dbraw/zinc/21/92/91/207219291.db2.gz PGZFXCNTFHSFCZ-JYRVWZFOSA-N -1 1 377.468 3.465 50 10 GGCAMM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000101652947 208396105 /nfs/dbraw/zinc/39/61/05/208396105.db2.gz XSVWPIVZBULYPF-NTUHNPAUSA-N -1 1 388.218 3.150 50 10 GGCAMM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000002726751 570511150 /nfs/dbraw/zinc/51/11/50/570511150.db2.gz YKYDCJGSESVMAN-UHFFFAOYSA-N -1 1 391.210 3.322 50 10 GGCAMM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000002726751 570511156 /nfs/dbraw/zinc/51/11/56/570511156.db2.gz YKYDCJGSESVMAN-UHFFFAOYSA-N -1 1 391.210 3.322 50 10 GGCAMM CNc1ccc([N-]S(=O)(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000005345033 570661842 /nfs/dbraw/zinc/66/18/42/570661842.db2.gz HEJZTDHKSMXKSD-UHFFFAOYSA-N -1 1 392.436 3.305 50 10 GGCAMM O=C1[N-]C(=O)/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1 ZINC000001163676 570712869 /nfs/dbraw/zinc/71/28/69/570712869.db2.gz UBXLYBNKRZMWCE-UHFFFAOYSA-N -1 1 397.793 3.232 50 10 GGCAMM O=C1[N-]C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1 ZINC000001163676 570712873 /nfs/dbraw/zinc/71/28/73/570712873.db2.gz UBXLYBNKRZMWCE-UHFFFAOYSA-N -1 1 397.793 3.232 50 10 GGCAMM O=C(Cn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21)NCc1ccco1 ZINC000013425242 570754381 /nfs/dbraw/zinc/75/43/81/570754381.db2.gz OHQYVZYJAJXYJA-PXNMLYILSA-N -1 1 397.481 3.040 50 10 GGCAMM COC(=O)Cc1c(C)c2cc(CNc3ccc(OC)cc3)c([O-])c(C)c2oc1=O ZINC000009061192 1398852954 /nfs/dbraw/zinc/85/29/54/1398852954.db2.gz XAJFDGQWYMQDBN-UHFFFAOYSA-N -1 1 397.427 3.452 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000018058262 210213831 /nfs/dbraw/zinc/21/38/31/210213831.db2.gz NTUHJXFBHFIALW-UHFFFAOYSA-N -1 1 377.219 3.464 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000018058262 210213834 /nfs/dbraw/zinc/21/38/34/210213834.db2.gz NTUHJXFBHFIALW-UHFFFAOYSA-N -1 1 377.219 3.464 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000018058262 210213828 /nfs/dbraw/zinc/21/38/28/210213828.db2.gz NTUHJXFBHFIALW-UHFFFAOYSA-N -1 1 377.219 3.464 50 10 GGCAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3cc([N+](=O)[O-])cc(C)c3O)C2=O)cc1Cl ZINC000016183854 210187766 /nfs/dbraw/zinc/18/77/66/210187766.db2.gz AZRSAHABUSVDJX-AUWJEWJLSA-N -1 1 387.779 3.032 50 10 GGCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1CSc1nccn1C ZINC000013640508 210074636 /nfs/dbraw/zinc/07/46/36/210074636.db2.gz VNHACURKYWMYKE-JYRVWZFOSA-N -1 1 377.516 3.210 50 10 GGCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000013655978 210076625 /nfs/dbraw/zinc/07/66/25/210076625.db2.gz AXIRJHLOCNKGFU-PDGQHHTCSA-N -1 1 383.473 3.255 50 10 GGCAMM CC[C@@H](C)N1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)[N-]C1=S ZINC000006830030 209694427 /nfs/dbraw/zinc/69/44/27/209694427.db2.gz DKASVHITOBKZRI-KAECEXQPSA-N -1 1 383.517 3.222 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000002789004 209385176 /nfs/dbraw/zinc/38/51/76/209385176.db2.gz LHDACZHMZNNCMR-UHFFFAOYSA-N -1 1 394.283 3.315 50 10 GGCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000002298111 209355256 /nfs/dbraw/zinc/35/52/56/209355256.db2.gz OKNKXQXOIBEIBA-NTUHNPAUSA-N -1 1 389.414 3.280 50 10 GGCAMM COc1ccccc1N1CCN(Cc2cc([N+](=O)[O-])c3cccnc3c2[O-])CC1 ZINC000000867272 209275029 /nfs/dbraw/zinc/27/50/29/209275029.db2.gz VIMNEGQGNLGSIJ-UHFFFAOYSA-N -1 1 394.431 3.179 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000000694213 209260634 /nfs/dbraw/zinc/26/06/34/209260634.db2.gz WXSADFSHHJWJLP-UHFFFAOYSA-N -1 1 393.390 3.027 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000001170122 212060994 /nfs/dbraw/zinc/06/09/94/212060994.db2.gz LCYRVMXKUVWMCF-UHFFFAOYSA-N -1 1 394.283 3.315 50 10 GGCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCC1=CCCCC1 ZINC000101043389 211395025 /nfs/dbraw/zinc/39/50/25/211395025.db2.gz SMLIZQAJUJDKSP-OBGWFSINSA-N -1 1 387.549 3.484 50 10 GGCAMM CC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C(N)=CC1=O ZINC000097758762 211370162 /nfs/dbraw/zinc/37/01/62/211370162.db2.gz DZTGIRNXWSZBIM-QURGRASLSA-N -1 1 383.433 3.316 50 10 in-vitro GGCAMM CCN1CCN(Cc2cc(Br)cc(Br)c2[O-])CC1 ZINC000019635117 210277242 /nfs/dbraw/zinc/27/72/42/210277242.db2.gz WZCBGCQORJMSOR-UHFFFAOYSA-N -1 1 378.108 3.055 50 10 GGCAMM CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccc(OC)cc1 ZINC000001278698 570260140 /nfs/dbraw/zinc/26/01/40/570260140.db2.gz KPUWUJIDIFYLGM-UHFFFAOYSA-N -1 1 385.445 3.360 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000002994594 570324321 /nfs/dbraw/zinc/32/43/21/570324321.db2.gz OXMJRPUJLBSXMK-UHFFFAOYSA-N -1 1 393.390 3.027 50 10 GGCAMM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000000830945 570485924 /nfs/dbraw/zinc/48/59/24/570485924.db2.gz CXWUJOWYOUFCBJ-IZZDOVSWSA-N -1 1 394.170 3.069 50 10 GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCCc1ccc(Cl)cc1 ZINC000005346585 570561670 /nfs/dbraw/zinc/56/16/70/570561670.db2.gz AKJHYTDJGVJYHD-UHFFFAOYSA-N -1 1 387.819 3.067 50 10 GGCAMM CC[C@H](C)N1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)[N-]C1=S ZINC000006830083 570628831 /nfs/dbraw/zinc/62/88/31/570628831.db2.gz DKASVHITOBKZRI-IGWPVBGESA-N -1 1 383.517 3.222 50 10 GGCAMM CN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006857050 570649374 /nfs/dbraw/zinc/64/93/74/570649374.db2.gz KVESKEYFFRUBFS-BOPFTXTBSA-N -1 1 375.453 3.357 50 10 GGCAMM CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O ZINC000012631588 570693269 /nfs/dbraw/zinc/69/32/69/570693269.db2.gz HCBQBXTXLVHHSV-SQFISAMPSA-N -1 1 386.498 3.486 50 10 GGCAMM CCCCN1C(=O)C(=CNC(c2ccccc2)c2ccccc2)C(=O)[N-]C1=S ZINC000005870530 570799377 /nfs/dbraw/zinc/79/93/77/570799377.db2.gz PJZFLWISIGUKME-SDXDJHTJSA-N -1 1 393.512 3.293 50 10 GGCAMM CCCCN1C(=O)C(=CNC(c2ccccc2)c2ccccc2)C(=O)[N-]C1=S ZINC000101203026 570816757 /nfs/dbraw/zinc/81/67/57/570816757.db2.gz PJZFLWISIGUKME-OBGWFSINSA-N -1 1 393.512 3.293 50 10 GGCAMM CC(C)[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000217662208 1433364598 /nfs/dbraw/zinc/36/45/98/1433364598.db2.gz JSFBMSDYISFMTG-JTQLQIEISA-N -1 1 398.367 3.331 50 10 biogenic GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(SC(F)F)cc2)o1 ZINC000001453190 212246241 /nfs/dbraw/zinc/24/62/41/212246241.db2.gz LVKZHRPWPVGADF-UHFFFAOYSA-N -1 1 380.397 3.176 50 10 GGCAMM COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc1OCc1cccc(F)c1 ZINC000001262821 212232668 /nfs/dbraw/zinc/23/26/68/212232668.db2.gz CBXALHSJLIREER-UHFFFAOYSA-N -1 1 386.404 3.168 50 10 GGCAMM COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc1OCc1cccc(F)c1 ZINC000001262821 212232671 /nfs/dbraw/zinc/23/26/71/212232671.db2.gz CBXALHSJLIREER-UHFFFAOYSA-N -1 1 386.404 3.168 50 10 GGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1cccc(F)c1 ZINC000001262821 212232677 /nfs/dbraw/zinc/23/26/77/212232677.db2.gz CBXALHSJLIREER-UHFFFAOYSA-N -1 1 386.404 3.168 50 10 GGCAMM COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN(C)C)c2=O)cc1 ZINC000020573462 212151750 /nfs/dbraw/zinc/15/17/50/212151750.db2.gz HXMHDPXEDYFYHP-UHFFFAOYSA-N -1 1 383.400 3.448 50 10 biogenic GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)Nc1cccc2ncccc21 ZINC000008765195 221057230 /nfs/dbraw/zinc/05/72/30/221057230.db2.gz MLRAPPIUQNREIM-UHFFFAOYSA-N -1 1 376.368 3.242 50 10 biogenic GGCAMM Cc1ccc(S(=O)(=O)Oc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000022170758 564314397 /nfs/dbraw/zinc/31/43/97/564314397.db2.gz XXQHRRDDLNHACN-GDNBJRDFSA-N -1 1 391.495 3.252 50 10 GGCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OC(=O)c1cccs1 ZINC000098086295 564912228 /nfs/dbraw/zinc/91/22/28/564912228.db2.gz NJQPJPRVTVGWFR-XYOKQWHBSA-N -1 1 377.468 3.465 50 10 GGCAMM O=C(C(=O)c1ccccc1)c1n[n-]c2c1ccc1c2C(=O)c2ccccc2C1=O ZINC000004817776 570238223 /nfs/dbraw/zinc/23/82/23/570238223.db2.gz UASNKBWILVPNSG-UHFFFAOYSA-N -1 1 380.359 3.404 50 10 GGCAMM O=C(C(=O)c1ccccc1)c1[n-]nc2c1ccc1c2C(=O)c2ccccc2C1=O ZINC000004817776 570238224 /nfs/dbraw/zinc/23/82/24/570238224.db2.gz UASNKBWILVPNSG-UHFFFAOYSA-N -1 1 380.359 3.404 50 10 GGCAMM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)cc1 ZINC000002369164 570284744 /nfs/dbraw/zinc/28/47/44/570284744.db2.gz GNWXDHWEYWYUQS-LICLKQGHSA-N -1 1 396.472 3.149 50 10 GGCAMM COC(=O)C=C(C)Nc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000103705797 570296226 /nfs/dbraw/zinc/29/62/26/570296226.db2.gz USHVASGKGUJVPB-XXARGXJVSA-N -1 1 376.416 3.009 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000004663548 570390962 /nfs/dbraw/zinc/39/09/62/570390962.db2.gz DBSMGYXKSACNQU-OVCLIPMQSA-N -1 1 384.417 3.099 50 10 GGCAMM CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)[N-]C1=S ZINC000004671894 570392163 /nfs/dbraw/zinc/39/21/63/570392163.db2.gz CFZZUYYZLRYUIE-MHWRWJLKSA-N -1 1 386.860 3.176 50 10 GGCAMM O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)c1 ZINC000005200352 570500645 /nfs/dbraw/zinc/50/06/45/570500645.db2.gz XZPXBJPAHIVVSU-BOPFTXTBSA-N -1 1 392.342 3.245 50 10 GGCAMM CC[C@@H](C)N1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)[N-]C1=S ZINC000005219512 570513959 /nfs/dbraw/zinc/51/39/59/570513959.db2.gz YJOJILZALHVPAN-SULWINFOSA-N -1 1 385.533 3.492 50 10 GGCAMM Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000005337390 570556691 /nfs/dbraw/zinc/55/66/91/570556691.db2.gz TUZKPELWNPLMOZ-GDNBJRDFSA-N -1 1 380.360 3.320 50 10 GGCAMM CCCCN1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)[N-]C1=S ZINC000006783095 570590009 /nfs/dbraw/zinc/59/00/09/570590009.db2.gz DHUVLFRTAMJPCI-LGMDPLHJSA-N -1 1 383.517 3.224 50 10 GGCAMM O=C1[N-]C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000005034224 570730931 /nfs/dbraw/zinc/73/09/31/570730931.db2.gz YPNYBIXYHUMMPM-UHFFFAOYSA-N -1 1 391.210 3.322 50 10 GGCAMM O=C1[N-]C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000005034224 570730936 /nfs/dbraw/zinc/73/09/36/570730936.db2.gz YPNYBIXYHUMMPM-UHFFFAOYSA-N -1 1 391.210 3.322 50 10 GGCAMM O=C([O-])[C@H]1CCC[N@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3F)coc21 ZINC000004025927 570903989 /nfs/dbraw/zinc/90/39/89/570903989.db2.gz YTALDJDWADFXGM-OAHLLOKOSA-N -1 1 399.374 3.479 50 10 biogenic GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(-c2ccccc2)n1-c1ccccc1 ZINC000001170518 1398301877 /nfs/dbraw/zinc/30/18/77/1398301877.db2.gz GIRDXHMTUFDOSL-UHFFFAOYSA-N -1 1 387.464 3.367 50 10 GGCAMM O=C(COc1ccccc1C=C1SC(=S)[N-]C1=O)Nc1ccc(F)cc1 ZINC000004316852 1398392533 /nfs/dbraw/zinc/39/25/33/1398392533.db2.gz RFHXNJDXVWWFOJ-DHDCSXOGSA-N -1 1 388.445 3.332 50 10 GGCAMM COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1O ZINC000015723134 1399189053 /nfs/dbraw/zinc/18/90/53/1399189053.db2.gz KLUJIZHTMCTPGF-ZSOIEALJSA-N -1 1 397.343 3.124 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000005102450 204111422 /nfs/dbraw/zinc/11/14/22/204111422.db2.gz RKKXSDCJCOGFCA-UHFFFAOYSA-N -1 1 395.871 3.257 50 10 GGCAMM CCCCN1C(=O)/C(=C/c2ccc(N3CCCCCC3)cc2)C(=O)[N-]C1=S ZINC000005249597 204121717 /nfs/dbraw/zinc/12/17/17/204121717.db2.gz DTWMLIGEITVGRU-OBGWFSINSA-N -1 1 385.533 3.494 50 10 GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCc1c(F)cccc1Cl ZINC000005350263 204127900 /nfs/dbraw/zinc/12/79/00/204127900.db2.gz DVIBKPIYDKWXIH-UHFFFAOYSA-N -1 1 391.782 3.164 50 10 GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@@H]1CCCc2ccccc21 ZINC000006660349 204190020 /nfs/dbraw/zinc/19/00/20/204190020.db2.gz MEZYUQNIJOEPSS-QGZVFWFLSA-N -1 1 379.412 3.249 50 10 GGCAMM CCn1c(=O)c2c(C)c(C)sc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000008774626 204289540 /nfs/dbraw/zinc/28/95/40/204289540.db2.gz AVXWZGRECCMLPX-UHFFFAOYSA-N -1 1 390.486 3.481 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000017197568 564297227 /nfs/dbraw/zinc/29/72/27/564297227.db2.gz SPWJRTFAAOIHSD-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000017197568 564297228 /nfs/dbraw/zinc/29/72/28/564297228.db2.gz SPWJRTFAAOIHSD-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000017197568 564297229 /nfs/dbraw/zinc/29/72/29/564297229.db2.gz SPWJRTFAAOIHSD-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM CCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1[O-])C2=O ZINC000019320090 564303078 /nfs/dbraw/zinc/30/30/78/564303078.db2.gz IDLUZLYUCWRPMS-UHFFFAOYSA-N -1 1 379.298 3.160 50 10 biogenic GGCAMM Cc1nnc(SCC(=O)NCc2cc(C(=O)c3ccccc3)ccc2[O-])s1 ZINC000000784130 570223141 /nfs/dbraw/zinc/22/31/41/570223141.db2.gz KEJITDHXUWELFD-UHFFFAOYSA-N -1 1 399.497 3.192 50 10 GGCAMM CC[C@H](C)N1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)[N-]C1=S ZINC000005219514 570514047 /nfs/dbraw/zinc/51/40/47/570514047.db2.gz YJOJILZALHVPAN-LSVCFVEQSA-N -1 1 385.533 3.492 50 10 GGCAMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000013800469 570696854 /nfs/dbraw/zinc/69/68/54/570696854.db2.gz IWYSGHMAFVVDAY-BQGMYUGNSA-N -1 1 388.383 3.075 50 10 GGCAMM CN(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)cc1 ZINC000013298038 570752705 /nfs/dbraw/zinc/75/27/05/570752705.db2.gz PAYNRMATCDSZPY-NBVRZTHBSA-N -1 1 398.532 3.182 50 10 GGCAMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)ccc2[nH]1 ZINC000013564315 570758862 /nfs/dbraw/zinc/75/88/62/570758862.db2.gz ASZKAHHFKXFVGD-ZROIWOOFSA-N -1 1 395.806 3.104 50 10 GGCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C/c2cccc3nccnc23)SC1=S ZINC000013720187 570779863 /nfs/dbraw/zinc/77/98/63/570779863.db2.gz DBWITNHLTIOBRX-ZROIWOOFSA-N -1 1 396.453 3.077 50 10 GGCAMM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1 ZINC000001178485 570790418 /nfs/dbraw/zinc/79/04/18/570790418.db2.gz XGUFBBYDPMIKIX-UHFFFAOYSA-N -1 1 391.210 3.322 50 10 GGCAMM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1 ZINC000001178485 570790419 /nfs/dbraw/zinc/79/04/19/570790419.db2.gz XGUFBBYDPMIKIX-UHFFFAOYSA-N -1 1 391.210 3.322 50 10 GGCAMM O=C([O-])[C@H]1CCC[N@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21 ZINC000004025600 570904027 /nfs/dbraw/zinc/90/40/27/570904027.db2.gz CUDSZBUCKSGWDD-MRXNPFEDSA-N -1 1 381.384 3.340 50 10 biogenic GGCAMM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)ccc2[O-])[NH2+]1 ZINC000004026034 206293112 /nfs/dbraw/zinc/29/31/12/206293112.db2.gz VKCHTYMIWIYDGN-WMLDXEAASA-N -1 1 387.233 3.324 50 10 biogenic GGCAMM O=C(CSc1ccccn1)NCc1cc(C(=O)c2ccccc2)ccc1[O-] ZINC000000643297 206312243 /nfs/dbraw/zinc/31/22/43/206312243.db2.gz CIORKEOCAFIWLE-UHFFFAOYSA-N -1 1 378.453 3.427 50 10 GGCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000001092453 206350760 /nfs/dbraw/zinc/35/07/60/206350760.db2.gz AXIRJHLOCNKGFU-LDADJPATSA-N -1 1 383.473 3.255 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OCc1cccc2ccccc21 ZINC000001215526 206367735 /nfs/dbraw/zinc/36/77/35/206367735.db2.gz GSOUEAUHKCWOSI-UHFFFAOYSA-N -1 1 388.448 3.333 50 10 GGCAMM Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000013809871 207000364 /nfs/dbraw/zinc/00/03/64/207000364.db2.gz DDMJJZPGGRKWMD-ZSOIEALJSA-N -1 1 376.279 3.202 50 10 GGCAMM Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000015134053 207047499 /nfs/dbraw/zinc/04/74/99/207047499.db2.gz ZGVCBXVQKAGXSG-ZROIWOOFSA-N -1 1 397.347 3.236 50 10 GGCAMM CCCN1C(=O)C(=C2SC(=S)[N-]C2=O)c2cc(Br)ccc21 ZINC000016730045 207077171 /nfs/dbraw/zinc/07/71/71/207077171.db2.gz IKFKQALZHYBOLH-KHPPLWFESA-N -1 1 383.292 3.065 50 10 GGCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000002394482 564187572 /nfs/dbraw/zinc/18/75/72/564187572.db2.gz WBRHQAZLPPMTSL-RIYZIHGNSA-N -1 1 393.515 3.071 50 10 GGCAMM Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000015746178 564289836 /nfs/dbraw/zinc/28/98/36/564289836.db2.gz VWJMVUHXAYJMIU-GDNBJRDFSA-N -1 1 391.495 3.252 50 10 GGCAMM CCCCc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000002814304 570304414 /nfs/dbraw/zinc/30/44/14/570304414.db2.gz BJDCCYORFAUXRP-UHFFFAOYSA-N -1 1 381.501 3.351 50 10 GGCAMM COc1ccc(Cn2[n-]c3c(ccc4c3C(=O)c3ccccc3C4=O)c2=O)cc1 ZINC000004860570 570350222 /nfs/dbraw/zinc/35/02/22/570350222.db2.gz TVKCABSKWGOKBC-UHFFFAOYSA-N -1 1 384.391 3.162 50 10 GGCAMM CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)[N-]C1=S ZINC000006578467 570483913 /nfs/dbraw/zinc/48/39/13/570483913.db2.gz YUEZOPQHUTWSTH-GXDHUFHOSA-N -1 1 386.860 3.176 50 10 GGCAMM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)NC3=O)c2C)c1 ZINC000008742624 570539023 /nfs/dbraw/zinc/53/90/23/570539023.db2.gz APMGEHIQPGESSB-UHFFFAOYSA-N -1 1 397.456 3.025 50 10 GGCAMM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)NC3=O)c2C)c1 ZINC000008742624 570539027 /nfs/dbraw/zinc/53/90/27/570539027.db2.gz APMGEHIQPGESSB-UHFFFAOYSA-N -1 1 397.456 3.025 50 10 GGCAMM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)c1 ZINC000008742624 570539029 /nfs/dbraw/zinc/53/90/29/570539029.db2.gz APMGEHIQPGESSB-UHFFFAOYSA-N -1 1 397.456 3.025 50 10 GGCAMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)ccc2[nH]1 ZINC000002738906 1398317963 /nfs/dbraw/zinc/31/79/63/1398317963.db2.gz DTXDJKLZPQPXLV-ZROIWOOFSA-N -1 1 395.806 3.104 50 10 GGCAMM Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)c1 ZINC000004649404 1398401757 /nfs/dbraw/zinc/40/17/57/1398401757.db2.gz NSRTVTUINMIFAU-PDGQHHTCSA-N -1 1 388.379 3.415 50 10 GGCAMM Cn1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 ZINC000016225399 1399222694 /nfs/dbraw/zinc/22/26/94/1399222694.db2.gz DWEUBGCBRXWEDI-LICLKQGHSA-N -1 1 393.443 3.144 50 10 GGCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000013810388 210091339 /nfs/dbraw/zinc/09/13/39/210091339.db2.gz WJFRRVYEUUNVIH-PDGQHHTCSA-N -1 1 399.541 3.420 50 10 GGCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S ZINC000013729466 210084644 /nfs/dbraw/zinc/08/46/44/210084644.db2.gz DUPIRMFZKXKADZ-OVCLIPMQSA-N -1 1 396.453 3.077 50 10 GGCAMM C[C@H](NC=C1C(=O)[N-]C(=S)N(CCC2=CCCCC2)C1=O)c1ccccc1 ZINC000002397005 209361165 /nfs/dbraw/zinc/36/11/65/209361165.db2.gz JCMLTNOVOJIXNP-LSVCFVEQSA-N -1 1 383.517 3.355 50 10 GGCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000001160743 209308462 /nfs/dbraw/zinc/30/84/62/209308462.db2.gz DFLUZCVUWZWPSH-UHFFFAOYSA-N -1 1 384.417 3.065 50 10 GGCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000001160743 209308466 /nfs/dbraw/zinc/30/84/66/209308466.db2.gz DFLUZCVUWZWPSH-UHFFFAOYSA-N -1 1 384.417 3.065 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000001160743 209308472 /nfs/dbraw/zinc/30/84/72/209308472.db2.gz DFLUZCVUWZWPSH-UHFFFAOYSA-N -1 1 384.417 3.065 50 10 GGCAMM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)ccc2[O-])[NH2+]1 ZINC000004026033 209231590 /nfs/dbraw/zinc/23/15/90/209231590.db2.gz VKCHTYMIWIYDGN-YOEHRIQHSA-N -1 1 387.233 3.324 50 10 biogenic GGCAMM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)ccc2[O-])[NH2+]1 ZINC000004026035 209231212 /nfs/dbraw/zinc/23/12/12/209231212.db2.gz VKCHTYMIWIYDGN-PBHICJAKSA-N -1 1 387.233 3.324 50 10 biogenic GGCAMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1Cc1ccccc1C ZINC000005102406 212064937 /nfs/dbraw/zinc/06/49/37/212064937.db2.gz QJNQZJOSILSNLE-UHFFFAOYSA-N -1 1 389.480 3.221 50 10 GGCAMM Cc1cc(=O)[n-]c(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)n1 ZINC000071233676 211042014 /nfs/dbraw/zinc/04/20/14/211042014.db2.gz PMRZVUVWEBNZAA-UHFFFAOYSA-N -1 1 395.912 3.278 50 10 GGCAMM CCCCN1C(=O)/C(=C\c2ccc3c(c2)N(CCC)CCC3)C(=O)[N-]C1=S ZINC000005151023 535261440 /nfs/dbraw/zinc/26/14/40/535261440.db2.gz IIRYXHQOYWRBCQ-LGMDPLHJSA-N -1 1 385.533 3.276 50 10 GGCAMM Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000015746154 564289874 /nfs/dbraw/zinc/28/98/74/564289874.db2.gz DCVVKXXADZQKBN-GDNBJRDFSA-N -1 1 391.495 3.252 50 10 GGCAMM O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc21 ZINC000004304831 570218397 /nfs/dbraw/zinc/21/83/97/570218397.db2.gz RPBBYWQGXHGOEF-UHFFFAOYSA-N -1 1 381.384 3.402 50 10 GGCAMM CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccccc1OC ZINC000001279413 570260203 /nfs/dbraw/zinc/26/02/03/570260203.db2.gz KTFYHNZFXSDSOV-UHFFFAOYSA-N -1 1 385.445 3.360 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000005894122 570460746 /nfs/dbraw/zinc/46/07/46/570460746.db2.gz OGLIWLSMSSGLMF-WOJGMQOQSA-N -1 1 381.501 3.474 50 10 GGCAMM CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(CC)C3=O)c2C)cc1 ZINC000001129409 570712539 /nfs/dbraw/zinc/71/25/39/570712539.db2.gz CYKVDMZGZRRWJW-LDADJPATSA-N -1 1 397.500 3.139 50 10 GGCAMM CCN1C(=O)C(=Cc2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)[N-]C1=S ZINC000002830392 570721406 /nfs/dbraw/zinc/72/14/06/570721406.db2.gz NIUPVUMRTPPUGB-CXUHLZMHSA-N -1 1 398.444 3.489 50 10 GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@@H](C)CCc1ccccc1 ZINC000004090141 1398380183 /nfs/dbraw/zinc/38/01/83/1398380183.db2.gz JMOUQWBSIZPIJO-ZDUSSCGKSA-N -1 1 381.428 3.193 50 10 biogenic GGCAMM COc1ccc(N2CCN(c3nc(C)c(Cc4ccccc4)c(=O)[n-]3)CC2)cc1 ZINC000008974395 1398850757 /nfs/dbraw/zinc/85/07/57/1398850757.db2.gz KSHGOBQXSHQQMU-UHFFFAOYSA-N -1 1 390.487 3.004 50 10 GGCAMM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N([C@@H](C)CC)C3=O)ccc21 ZINC000009245049 1398855600 /nfs/dbraw/zinc/85/56/00/1398855600.db2.gz QOCDRKFXCIVXOI-DLRWLJPMSA-N -1 1 385.533 3.274 50 10 GGCAMM CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1cccc(OC)c1 ZINC000001249784 212232077 /nfs/dbraw/zinc/23/20/77/212232077.db2.gz QMYAMOSXKOUINZ-UHFFFAOYSA-N -1 1 385.445 3.360 50 10 GGCAMM O=C(CSc1nnnn1-c1cccc2ccccc21)c1ccc([O-])c(O)c1 ZINC000001060849 212212695 /nfs/dbraw/zinc/21/26/95/212212695.db2.gz JBGZPLIULYWWGC-UHFFFAOYSA-N -1 1 378.413 3.202 50 10 GGCAMM CCc1cccc(C)c1-n1c(C)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1C ZINC000000979857 212201899 /nfs/dbraw/zinc/20/18/99/212201899.db2.gz IASBUBWKXMDQRE-GZTJUZNOSA-N -1 1 381.501 3.221 50 10 GGCAMM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCOCC4)c23)cc1OC ZINC000218025002 212113430 /nfs/dbraw/zinc/11/34/30/212113430.db2.gz RQTOJJSHUCBKQZ-UHFFFAOYSA-N -1 1 397.427 3.219 50 10 biogenic GGCAMM Cc1[nH]n(-c2ccccc2C)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000008659846 221048969 /nfs/dbraw/zinc/04/89/69/221048969.db2.gz ULQMPVRCDTUQSL-UKTHLTGXSA-N -1 1 397.347 3.236 50 10 GGCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000013546426 221272290 /nfs/dbraw/zinc/27/22/90/221272290.db2.gz OKNKXQXOIBEIBA-QPEQYQDCSA-N -1 1 389.414 3.280 50 10 GGCAMM O=S(=O)([N-]c1ccc(Br)cc1Cl)c1cccc2nonc21 ZINC000014256575 221308632 /nfs/dbraw/zinc/30/86/32/221308632.db2.gz SXWPXMPDMZYHNA-UHFFFAOYSA-N -1 1 388.630 3.440 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000017197038 221380742 /nfs/dbraw/zinc/38/07/42/221380742.db2.gz JNAJHRHNKANSAG-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000017197038 221380746 /nfs/dbraw/zinc/38/07/46/221380746.db2.gz JNAJHRHNKANSAG-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000017197038 221380747 /nfs/dbraw/zinc/38/07/47/221380747.db2.gz JNAJHRHNKANSAG-UHFFFAOYSA-N -1 1 377.765 3.263 50 10 GGCAMM CCCCN1C(=O)C(=CNc2ccc(N3CCCCC3)cc2)C(=O)[N-]C1=S ZINC000017207330 221380826 /nfs/dbraw/zinc/38/08/26/221380826.db2.gz PCNAAEBZVZZZGE-SAPNQHFASA-N -1 1 386.521 3.016 50 10 GGCAMM CCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1[O-])C2=O ZINC000019320053 564303595 /nfs/dbraw/zinc/30/35/95/564303595.db2.gz RYDZIKXERPTGGF-UHFFFAOYSA-N -1 1 379.298 3.160 50 10 biogenic GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000004674076 570392180 /nfs/dbraw/zinc/39/21/80/570392180.db2.gz SOUIRMXONSVSJF-OVCLIPMQSA-N -1 1 398.444 3.408 50 10 GGCAMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4C)C3=O)ccc2[nH]1 ZINC000004738909 570400271 /nfs/dbraw/zinc/40/02/71/570400271.db2.gz AQQTWWLOZNVCRY-GDNBJRDFSA-N -1 1 389.415 3.067 50 10 GGCAMM COCCN1C(=O)C(=Cc2cn(CC(C)C)c3ccccc23)C(=O)[N-]C1=S ZINC000005944681 570807326 /nfs/dbraw/zinc/80/73/26/570807326.db2.gz VYVNKUKTVQMWHX-MHWRWJLKSA-N -1 1 385.489 3.411 50 10 GGCAMM CCc1ccc2c([O-])c3c(cc2c1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004545363 570856582 /nfs/dbraw/zinc/85/65/82/570856582.db2.gz SWZNKLXSZNIIDS-UHFFFAOYSA-N -1 1 376.364 3.375 50 10 GGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000001131821 1398301299 /nfs/dbraw/zinc/30/12/99/1398301299.db2.gz HBFXMPRLBIFIPW-OVCLIPMQSA-N -1 1 387.892 3.312 50 10 GGCAMM C[C@@H](NC=C1C(=O)[N-]C(=S)N(CCC2=CCCCC2)C1=O)c1ccccc1 ZINC000002397007 1398309684 /nfs/dbraw/zinc/30/96/84/1398309684.db2.gz JCMLTNOVOJIXNP-SULWINFOSA-N -1 1 383.517 3.355 50 10 GGCAMM O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000002810744 1398320277 /nfs/dbraw/zinc/32/02/77/1398320277.db2.gz AMSUXLKZSINTPF-WUXMJOGZSA-N -1 1 391.210 3.361 50 10 GGCAMM COCCNc1nc(SCC(=O)c2ccc([O-])c(O)c2)nc2ccccc21 ZINC000002948647 1398322814 /nfs/dbraw/zinc/32/28/14/1398322814.db2.gz DVIPMUDVULHUMZ-UHFFFAOYSA-N -1 1 385.445 3.074 50 10 GGCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@H](C)CCc1ccccc1 ZINC000004090144 1398380041 /nfs/dbraw/zinc/38/00/41/1398380041.db2.gz JMOUQWBSIZPIJO-CYBMUJFWSA-N -1 1 381.428 3.193 50 10 biogenic GGCAMM CC(C)[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000217662293 1433364579 /nfs/dbraw/zinc/36/45/79/1433364579.db2.gz JSFBMSDYISFMTG-SNVBAGLBSA-N -1 1 398.367 3.331 50 10 biogenic GGCAMM