smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)Cc1c(C)nc2c(C#N)c[n-]n2c1=O ZINC000100830192 349659329 /nfs/dbraw/zinc/65/93/29/349659329.db2.gz KVIHYDREXLDGNL-UHFFFAOYSA-N -1 0 260.253 0.308 50 30 CCEARM COc1ccc(Cn2cc(C#N)c(=O)[n-]c2=O)cc1 ZINC000001387721 347954605 /nfs/dbraw/zinc/95/46/05/347954605.db2.gz GNSDGNBCUGBUMI-UHFFFAOYSA-N -1 0 257.249 0.465 50 30 CCEARM O=C(NCc1cccnc1)C(=N[O-])c1ccccn1 ZINC000252624698 352520874 /nfs/dbraw/zinc/52/08/74/352520874.db2.gz PTBPLKVHAXGCAQ-UHFFFAOYSA-N -1 0 256.265 0.971 50 30 CCEARM Cn1nc(N)c(N=Nc2ccc(O)c(C(=O)[O-])c2)c1N ZINC000025174867 388812285 /nfs/dbraw/zinc/81/22/85/388812285.db2.gz HSVQLMQYACJHIY-GBVPVGIZSA-N -1 0 276.256 0.053 50 30 CCEARM O=C([O-])C[C@@H]1COCCN1Cc1ccc(C#CCO)cc1 ZINC000097766640 389068852 /nfs/dbraw/zinc/06/88/52/389068852.db2.gz GIOHDSMXVPKMRD-OAHLLOKOSA-N -1 0 289.331 0.706 50 30 CCEARM O=C1[N-]C(=S)NC(=O)C1=NNc1ccc2c(c1)OCO2 ZINC000006962190 170259207 /nfs/dbraw/zinc/25/92/07/170259207.db2.gz SBCRGRKDJSKGEE-UHFFFAOYSA-N -1 0 292.276 0.554 50 30 CCEARM COc1ccc(C=NNc2n[nH]c(=O)[n-]c2=O)cc1 ZINC000254697931 649906492 /nfs/dbraw/zinc/90/64/92/649906492.db2.gz CZVZJESRKHJDJU-UHFFFAOYSA-N -1 0 261.241 0.737 50 30 CCEARM NC(=S)N/N=C/c1ccc(NCS(=O)(=O)[O-])cc1 ZINC000002075048 347964553 /nfs/dbraw/zinc/96/45/53/347964553.db2.gz AWOXGYYSZKLPKY-LFYBBSHMSA-N -1 0 288.354 0.111 50 30 CCEARM CONC=NC(=O)c1nn(-c2ccccc2)c(=O)cc1[O-] ZINC000003047649 347977192 /nfs/dbraw/zinc/97/71/92/347977192.db2.gz VMAQAESEFFFMSJ-UHFFFAOYSA-N -1 0 288.263 0.258 50 30 CCEARM CN(CC(=O)[O-])S(=O)(=O)c1ccccc1C#N ZINC000012778430 348021637 /nfs/dbraw/zinc/02/16/37/348021637.db2.gz LXMBCBUAKUOGNH-UHFFFAOYSA-N -1 0 254.267 0.263 50 30 CCEARM N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)[O-])C2=O)cc1 ZINC000036818780 348172375 /nfs/dbraw/zinc/17/23/75/348172375.db2.gz OXUKJHIOKIXKSU-JTQLQIEISA-N -1 0 273.248 0.848 50 30 CCEARM N#Cc1ccc(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)cc1 ZINC000062119800 348665789 /nfs/dbraw/zinc/66/57/89/348665789.db2.gz HCQQIIOCKWAPRZ-JTQLQIEISA-N -1 0 280.305 0.653 50 30 CCEARM CCn1cc(S(=O)(=O)[N-]c2ccnc(C#N)c2)nc1C ZINC000585141234 359252661 /nfs/dbraw/zinc/25/26/61/359252661.db2.gz RPLSDQXBCOMPNP-UHFFFAOYSA-N -1 0 291.336 0.701 50 30 CCEARM O=c1oc2ccccc2c([O-])c1C=Nc1nc[nH]n1 ZINC000103688294 397407241 /nfs/dbraw/zinc/40/72/41/397407241.db2.gz UNGZFFGBMGIWEG-VMPITWQZSA-N -1 0 256.221 0.902 50 30 CCEARM Nn1cnnc1N=NCc1cccc([N+](=O)[O-])c1[O-] ZINC000038167837 174135164 /nfs/dbraw/zinc/13/51/64/174135164.db2.gz YSOZIVKZLMBHCP-NYYWCZLTSA-N -1 0 263.217 0.052 50 30 CCEARM C[C@H](NC=C1C(=O)Oc2ccccc2C1=O)C(=O)[O-] ZINC000100916442 349659969 /nfs/dbraw/zinc/65/99/69/349659969.db2.gz SHFCGMOIWFRGKS-AXDULGOBSA-N -1 0 261.233 0.735 50 30 CCEARM Cc1cc([O-])n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N ZINC000062716034 301371191 /nfs/dbraw/zinc/37/11/91/301371191.db2.gz MDURDWUDBXQQRV-MRVPVSSYSA-N -1 0 268.294 0.094 50 30 CCEARM N#Cc1c(=O)[n-]c(-c2ccccn2)nc1OCCO ZINC000004002446 347988331 /nfs/dbraw/zinc/98/83/31/347988331.db2.gz DJZLOKOPDBOZHD-UHFFFAOYSA-N -1 0 258.237 0.487 50 30 CCEARM Nc1nnnn1/N=C/c1cc(Br)c([O-])cc1O ZINC000004132670 347990377 /nfs/dbraw/zinc/99/03/77/347990377.db2.gz NVEBSBVUPKVXRW-QDEBKDIKSA-N -1 0 299.088 0.311 50 30 CCEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccccc2O)NC1=O ZINC000004351465 347994053 /nfs/dbraw/zinc/99/40/53/347994053.db2.gz PFMCDFGTSNAOGO-UWZPUTRXSA-N -1 0 293.304 0.788 50 30 CCEARM CC(C)CCCn1c([O-])c([S+](C)C)c(=O)[n-]c1=O ZINC000004593946 388759824 /nfs/dbraw/zinc/75/98/24/388759824.db2.gz TYNVGCHRYIRJGX-UHFFFAOYSA-O -1 0 273.378 0.915 50 30 CCEARM Cn1nc(N)c(N=Nc2cccc(C(=O)[O-])c2)c1N ZINC000025174854 388812600 /nfs/dbraw/zinc/81/26/00/388812600.db2.gz NWSUQYOXVGMBBJ-GBVPVGIZSA-N -1 0 260.257 0.348 50 30 CCEARM CNC(=S)N/N=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000012416471 388783468 /nfs/dbraw/zinc/78/34/68/388783468.db2.gz VNKUTKNGOVOSOB-WZUFQYTHSA-N -1 0 254.271 0.728 50 30 CCEARM N#CC(C#N)=N[N-]c1nc[nH]c1C(=O)N1CCCCC1 ZINC000005886057 170150238 /nfs/dbraw/zinc/15/02/38/170150238.db2.gz CMAUBDLAHDNFFV-UHFFFAOYSA-N -1 0 271.284 0.851 50 30 CCEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NC[C@@H]2CCCO2)C1=O ZINC000006561948 170213667 /nfs/dbraw/zinc/21/36/67/170213667.db2.gz KJHIXMSPGBFFAJ-SPQRFVMMSA-N -1 0 293.323 0.293 50 30 CCEARM O=C([O-])/C=N/NC(=S)NCCc1ccccc1 ZINC000072370092 176384106 /nfs/dbraw/zinc/38/41/06/176384106.db2.gz QVIPUFFMLRZCAG-MDWZMJQESA-N -1 0 251.311 0.764 50 30 CCEARM O=C(/C(=N/[O-])n1cnc([N+](=O)[O-])n1)c1ccccc1 ZINC000000436862 649943526 /nfs/dbraw/zinc/94/35/26/649943526.db2.gz MTRMZZHITOJCIQ-LCYFTJDESA-N -1 0 261.197 0.705 50 30 CCEARM CC(C)n1cc(S(=O)(=O)[N-]c2c[nH]nc2C#N)cn1 ZINC000585129532 839616017 /nfs/dbraw/zinc/61/60/17/839616017.db2.gz MUEJYPCINFHUHL-UHFFFAOYSA-N -1 0 280.313 0.860 50 30 CCEARM CNC(=O)c1cc(C#N)c(SCC(=O)[O-])nc1N ZINC000004205452 347991216 /nfs/dbraw/zinc/99/12/16/347991216.db2.gz IVPQKRXIDREOJU-UHFFFAOYSA-N -1 0 266.282 0.072 50 30 CCEARM CCOC(=O)C(=O)N([O-])[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000013387820 348026383 /nfs/dbraw/zinc/02/63/83/348026383.db2.gz ASLHFNLINGYMJN-JTQLQIEISA-N -1 0 282.252 0.785 50 30 CCEARM C#CCOc1ccc(/C=C2/NC(=O)[N-]C2=O)cc1OC ZINC000013896715 348031562 /nfs/dbraw/zinc/03/15/62/348031562.db2.gz ROXGXKXPDDXREL-JXMROGBWSA-N -1 0 272.260 0.888 50 30 CCEARM CS(=O)(=O)n1[n-]c(=N)c(N=Nc2ccccc2F)c1N ZINC000016949221 348051152 /nfs/dbraw/zinc/05/11/52/348051152.db2.gz YAAAUCDUTOKHLE-YBPNIDACSA-N -1 0 298.303 0.328 50 30 CCEARM Cc1ccc(C(=O)[N-]S(=O)(=O)CCCF)c(=O)[nH]1 ZINC000080318200 349208860 /nfs/dbraw/zinc/20/88/60/349208860.db2.gz KJIFYXWYEXKYCB-UHFFFAOYSA-N -1 0 276.289 0.677 50 30 CCEARM CC1(C)CC(=O)C([C@]2(O)C(=O)[N-]C(=O)NC2=O)C(=O)C1 ZINC000003854981 388758005 /nfs/dbraw/zinc/75/80/05/388758005.db2.gz AWJRIQFTTBMYOM-UHFFFAOYSA-N -1 0 282.252 0.125 50 30 biogenic CCEARM Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc[n+]([O-])c2)cc1 ZINC000011919317 388777188 /nfs/dbraw/zinc/77/71/88/388777188.db2.gz CISIRNCYBFESJX-UHFFFAOYSA-N -1 0 293.304 0.596 50 30 CCEARM O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1 ZINC000025748787 388817886 /nfs/dbraw/zinc/81/78/86/388817886.db2.gz ALQLWCDRJXHWLZ-JTQLQIEISA-N -1 0 286.287 0.617 50 30 CCEARM CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(CCC#N)CC1 ZINC000072404689 388961607 /nfs/dbraw/zinc/96/16/07/388961607.db2.gz GWONKKXJTOTZOL-GHMZBOCLSA-N -1 0 279.340 0.401 50 30 CCEARM Cc1n[n-]c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc1=O ZINC000009065647 260034475 /nfs/dbraw/zinc/03/44/75/260034475.db2.gz RJKNKWMRWQHCFV-WUXMJOGZSA-N -1 0 274.240 0.828 50 30 CCEARM O=C1[N-]C(=O)C(=CNc2ccc(OC(F)F)cc2)C(=O)N1 ZINC000004837320 170026975 /nfs/dbraw/zinc/02/69/75/170026975.db2.gz ICTWYXGVCDUYTL-PJQLUOCWSA-N -1 0 297.217 0.973 50 30 CCEARM CNC(=O)c1n[n-]n(N=Cc2ccc(C)cc2)c1=O ZINC000006009093 170167816 /nfs/dbraw/zinc/16/78/16/170167816.db2.gz SVNWVNRORDBFAI-VGOFMYFVSA-N -1 0 259.269 0.534 50 30 CCEARM C=CCCS(=O)(=O)Nc1ccc(-n2nn[n-]c2=O)cc1 ZINC000195505693 527421176 /nfs/dbraw/zinc/42/11/76/527421176.db2.gz GPIUHFQXTIFZHC-UHFFFAOYSA-N -1 0 295.324 0.273 50 30 CCEARM N#Cc1c(=O)[n-]cc(/C=[NH+]/NCCO)c1Nc1ccccc1 ZINC000013521893 230371189 /nfs/dbraw/zinc/37/11/89/230371189.db2.gz GGXUKRVRWNTSSP-VXLYETTFSA-N -1 0 297.318 0.906 50 30 CCEARM CCS(=O)(=O)[N-]c1ncn(Cc2ccc(C#N)cc2)n1 ZINC000097098466 349628152 /nfs/dbraw/zinc/62/81/52/349628152.db2.gz UBDPRCJHRCUSGR-UHFFFAOYSA-N -1 0 291.336 0.960 50 30 CCEARM Cc1[n-]oc(=O)c1N=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000102583997 349681460 /nfs/dbraw/zinc/68/14/60/349681460.db2.gz CAQNIVZQQSPSPK-OQLLNIDSSA-N -1 0 259.225 0.557 50 30 CCEARM O=C1[N-]C(=O)C(=NNc2cccc3ccccc32)C(=O)N1 ZINC000002990183 347976167 /nfs/dbraw/zinc/97/61/67/347976167.db2.gz RAJCAIOQNAXEFZ-UHFFFAOYSA-N -1 0 282.259 0.974 50 30 CCEARM CC#CCS(=O)(=O)[N-]C(=O)c1cccc(C(=O)OC)c1 ZINC000225743179 352013079 /nfs/dbraw/zinc/01/30/79/352013079.db2.gz MHDSLTGGRMTURM-UHFFFAOYSA-N -1 0 295.316 0.556 50 30 CCEARM C/C(=N\c1ccnn1C)c1c(O)nc([O-])sc1=O ZINC000390834941 357745143 /nfs/dbraw/zinc/74/51/43/357745143.db2.gz UEZYPJBTHAYISO-LFYBBSHMSA-N -1 0 266.282 0.789 50 30 CCEARM O=C(NCc1cccnc1)/C(=N\[O-])c1ccccn1 ZINC000000174379 169564071 /nfs/dbraw/zinc/56/40/71/169564071.db2.gz PTBPLKVHAXGCAQ-ATVHPVEESA-N -1 0 256.265 0.971 50 30 CCEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2nc[nH]n2)cc1 ZINC000095469284 389042323 /nfs/dbraw/zinc/04/23/23/389042323.db2.gz QTHBVUSZJHYFKJ-UHFFFAOYSA-N -1 0 296.308 0.897 50 30 CCEARM COC[C@@H](C)NC(=O)C(C#N)=C([O-])c1ccco1 ZINC000103502915 397407421 /nfs/dbraw/zinc/40/74/21/397407421.db2.gz SEGNNHROKLSNMT-RKDXNWHRSA-N -1 0 250.254 0.753 50 30 CCEARM CC1=CC(=O)C(=C([O-])C=Cc2cnn(C)c2)C(=O)O1 ZINC000104748798 411697758 /nfs/dbraw/zinc/69/77/58/411697758.db2.gz KSOPJUSKTGHPTN-MVZIDQBPSA-N -1 0 260.249 0.648 50 30 CCEARM O=C([O-])[C@H]1CN(Cc2cc(C#CCO)cs2)CCO1 ZINC000828644557 821801829 /nfs/dbraw/zinc/80/18/29/821801829.db2.gz DPEGIUBFVHONHE-GFCCVEGCSA-N -1 0 281.333 0.377 50 30 CCEARM C#CCCC1(CCC(=O)N2CC[C@](O)(C(=O)[O-])C2)N=N1 ZINC000952879391 841582884 /nfs/dbraw/zinc/58/28/84/841582884.db2.gz PIZPWRRLWKFCAT-GFCCVEGCSA-N -1 0 279.296 0.390 50 30 CCEARM CS(=O)(=O)c1ccc(C(C=O)=C[O-])c([N+](=O)[O-])c1 ZINC000100000509 349654679 /nfs/dbraw/zinc/65/46/79/349654679.db2.gz DEDOAYHMNVGYGD-UHFFFAOYSA-N -1 0 271.250 0.480 50 30 CCEARM COc1cc([N+](=O)[O-])cc(/C=N/NS(C)(=O)=O)c1[O-] ZINC000002081045 347964876 /nfs/dbraw/zinc/96/48/76/347964876.db2.gz RZAJVHUBQYASPW-BJMVGYQFSA-N -1 0 289.269 0.192 50 30 CCEARM N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c1 ZINC000020010279 348076000 /nfs/dbraw/zinc/07/60/00/348076000.db2.gz JHOIOCJJMWHDGC-LLVKDONJSA-N -1 0 280.305 0.796 50 30 CCEARM COc1cc(CN=Nc2nnn[n-]2)cc(OC)c1OC ZINC000252628901 352521097 /nfs/dbraw/zinc/52/10/97/352521097.db2.gz TUIZDBKFLXONPU-UHFFFAOYSA-N -1 0 278.272 0.672 50 30 CCEARM O=C([O-])[C@H]1CC(=O)N=C(NN=C2CCCC2)S1 ZINC000000167976 169561398 /nfs/dbraw/zinc/56/13/98/169561398.db2.gz OEQYDNYIJXKFMR-SSDOTTSWSA-N -1 0 255.299 0.979 50 30 CCEARM Cc1cc([O-])n(CCCN2CCCC2=O)c(=O)c1C#N ZINC000011765571 388773593 /nfs/dbraw/zinc/77/35/93/388773593.db2.gz WUKWRUZQUFPSFV-UHFFFAOYSA-N -1 0 275.308 0.747 50 30 CCEARM N#C[C@@H]1COCCN1C(=O)c1c([O-])cccc1F ZINC000187268224 388873141 /nfs/dbraw/zinc/87/31/41/388873141.db2.gz LPYSREAVOBBUJW-MRVPVSSYSA-N -1 0 250.229 0.896 50 30 CCEARM CC(=N/NC(N)=S)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000005638545 170123107 /nfs/dbraw/zinc/12/31/07/170123107.db2.gz MCBACBVVTOOBMR-XBIPXKHBSA-N -1 0 279.325 0.664 50 30 CCEARM CNC(=O)c1n[n-]n(N=Cc2ccc([N+](=O)[O-])cc2)c1=O ZINC000006002848 170167338 /nfs/dbraw/zinc/16/73/38/170167338.db2.gz IMRNKJBWMPWYMS-AWNIVKPZSA-N -1 0 290.239 0.134 50 30 CCEARM COc1ccc(Cn2cc(C#N)c(=O)[n-]c2=O)c(OC)c1 ZINC000048252098 411654590 /nfs/dbraw/zinc/65/45/90/411654590.db2.gz TYBAQYNRWVGKKI-UHFFFAOYSA-N -1 0 287.275 0.886 50 30 CCEARM N#Cc1cc(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)ccc1F ZINC000071238983 176093907 /nfs/dbraw/zinc/09/39/07/176093907.db2.gz DENYSQXMFQAWFZ-QMMMGPOBSA-N -1 0 298.295 0.793 50 30 CCEARM CC[C@@H](C)NC(=O)CSc1[n-]c(=O)nc(C)c1C#N ZINC000032776372 260145563 /nfs/dbraw/zinc/14/55/63/260145563.db2.gz KYEAGWLFWNCORV-SSDOTTSWSA-N -1 0 280.353 0.957 50 30 CCEARM CNC(=O)c1ccccc1[N-]S(=O)(=O)[C@H](C)C#N ZINC000095454522 349612856 /nfs/dbraw/zinc/61/28/56/349612856.db2.gz IBNLHYOAYZFLLV-MRVPVSSYSA-N -1 0 267.310 0.700 50 30 CCEARM N#CCCS(=O)(=O)[N-]C(=O)CCOCc1ccccc1 ZINC000253424526 352535068 /nfs/dbraw/zinc/53/50/68/352535068.db2.gz HLVBVOJJQJGHRW-UHFFFAOYSA-N -1 0 296.348 0.953 50 30 CCEARM N#Cc1cccc(CS(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)c1 ZINC000062119950 348666087 /nfs/dbraw/zinc/66/60/87/348666087.db2.gz BIOSMTYPRQHIAV-GFCCVEGCSA-N -1 0 294.332 0.795 50 30 CCEARM COCCNC(=O)C(C#N)=C([O-])c1cnn2c1CCCC2 ZINC000179041735 389634153 /nfs/dbraw/zinc/63/41/53/389634153.db2.gz OQDNJBJORBFNAR-JTQLQIEISA-N -1 0 290.323 0.304 50 30 CCEARM C=C(C)C[C@H](C)C(=O)NCCn1cc(C#N)c(=O)[n-]c1=O 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CC[C@H](C)NC(=O)CSc1[n-]c(=O)nc(C)c1C#N ZINC000032776373 260145788 /nfs/dbraw/zinc/14/57/88/260145788.db2.gz KYEAGWLFWNCORV-ZETCQYMHSA-N -1 0 280.353 0.957 50 30 CCEARM NC(=O)C[C@H](NC(=S)NCc1ccccc1)C(=O)[O-] ZINC000008671133 303259255 /nfs/dbraw/zinc/25/92/55/303259255.db2.gz REQGIXNVVOGCDG-VIFPVBQESA-N -1 0 281.337 0.391 50 30 CCEARM CCNC(=S)N/N=C/c1ccc(OCC(=O)[O-])cc1 ZINC000002521701 347968139 /nfs/dbraw/zinc/96/81/39/347968139.db2.gz SVGNNTMNEKYBRM-VGOFMYFVSA-N -1 0 281.337 0.968 50 30 CCEARM C=CCOC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002569771 347969742 /nfs/dbraw/zinc/96/97/42/347969742.db2.gz AUPOSBLDRPESJX-QMMMGPOBSA-N -1 0 288.300 0.877 50 30 CCEARM C#CCOc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1OC ZINC000002986469 347975632 /nfs/dbraw/zinc/97/56/32/347975632.db2.gz ROXGXKXPDDXREL-YFHOEESVSA-N -1 0 272.260 0.888 50 30 CCEARM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2nc[nH]n2)cc1 ZINC000003954551 347987991 /nfs/dbraw/zinc/98/79/91/347987991.db2.gz LJNUZETZYDBYKN-UHFFFAOYSA-N -1 0 281.297 0.637 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N#Cc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000062119801 348665877 /nfs/dbraw/zinc/66/58/77/348665877.db2.gz HCQQIIOCKWAPRZ-SNVBAGLBSA-N -1 0 280.305 0.653 50 30 CCEARM COc1ccc(NC(=O)NC(=O)C(C#N)=N[O-])cc1 ZINC000252620522 352520748 /nfs/dbraw/zinc/52/07/48/352520748.db2.gz MFSCFLKHXJVGIK-UHFFFAOYSA-N -1 0 262.225 0.697 50 30 CCEARM O=[N+]([O-])c1cc2c(cc1CN=Nc1nnn[n-]1)OCO2 ZINC000013476211 285098433 /nfs/dbraw/zinc/09/84/33/285098433.db2.gz HWLNTUBXIGENAD-XCVCLJGOSA-N -1 0 277.200 0.283 50 30 CCEARM Cc1c(NN=C2C(=O)[N-]C(=O)NC2=O)cccc1[N+](=O)[O-] ZINC000004996366 388761263 /nfs/dbraw/zinc/76/12/63/388761263.db2.gz SQTZIZRZYBUMMV-UHFFFAOYSA-N -1 0 291.223 0.877 50 30 biogenic,in-vitro CCEARM CCc1ccccc1NN=C1C(=O)[N-]C(=S)NC1=O ZINC000005489523 388762328 /nfs/dbraw/zinc/76/23/28/388762328.db2.gz YLKUOMUTSWNFHT-UHFFFAOYSA-N -1 0 276.321 0.548 50 30 CCEARM COc1ccc(CN/C(=N\[O-])c2nonc2N)cc1 ZINC000012420707 388782829 /nfs/dbraw/zinc/78/28/29/388782829.db2.gz 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/nfs/dbraw/zinc/70/44/33/185704433.db2.gz LXFRSZLOKHZOEE-UHFFFAOYSA-N -1 0 272.260 0.912 50 30 CCEARM CS(=O)(=O)N/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000001193757 347953164 /nfs/dbraw/zinc/95/31/64/347953164.db2.gz KDFMFDBYNUGOSC-WEVVVXLNSA-N -1 0 259.243 0.184 50 30 CCEARM COC(=O)c1ccsc1-n1cc(C#N)c(=O)[n-]c1=O ZINC000001389753 347954612 /nfs/dbraw/zinc/95/46/12/347954612.db2.gz PGRBMSQYTZYJKI-UHFFFAOYSA-N -1 0 277.261 0.246 50 30 CCEARM O=C1NC(=O)C(=N[N-]c2ccccc2[N+](=O)[O-])C(=O)N1 ZINC000004199082 347991387 /nfs/dbraw/zinc/99/13/87/347991387.db2.gz FIXGXGBHRCVWST-UHFFFAOYSA-N -1 0 277.196 0.569 50 30 biogenic,in-vitro CCEARM Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)[O-])n1 ZINC000000084515 347938331 /nfs/dbraw/zinc/93/83/31/347938331.db2.gz DCDBUEPZMQDOFR-UHFFFAOYSA-N -1 0 279.321 0.863 50 30 CCEARM O=C([O-])c1cccc(N=C2NC(=O)C(CO)(CO)S2)c1 ZINC000001267340 347953392 /nfs/dbraw/zinc/95/33/92/347953392.db2.gz YVNXITBDGKFFOL-UHFFFAOYSA-N -1 0 296.304 0.799 50 30 CCEARM O=C1[N-]C(=S)NC(=O)C1=NNc1cccc([N+](=O)[O-])c1 ZINC000002825939 347973377 /nfs/dbraw/zinc/97/33/77/347973377.db2.gz AXZSVGJBIPMJBC-UHFFFAOYSA-N -1 0 293.264 0.734 50 30 CCEARM O=C([O-])CNC(=O)[C@@H](CS)Cc1ccccc1 ZINC000003872336 347986777 /nfs/dbraw/zinc/98/67/77/347986777.db2.gz LJJKNPQAGWVLDQ-SNVBAGLBSA-N -1 0 253.323 0.976 50 30 in-vivo CCEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(O)cc2)NC1=O ZINC000004351446 347994696 /nfs/dbraw/zinc/99/46/96/347994696.db2.gz GPYJSOHTPMNTJT-CVSYOPMASA-N -1 0 293.304 0.788 50 30 CCEARM CN1CCN(Cc2cc(C#CCO)cs2)C[C@@H]1C(=O)[O-] ZINC000067802858 348785223 /nfs/dbraw/zinc/78/52/23/348785223.db2.gz MOQRJCXKUNGELQ-CYBMUJFWSA-N -1 0 294.376 0.293 50 30 CCEARM N#C[N-]S(=O)(=O)c1oc(-c2ccccc2)nc1C#N ZINC000080345726 349208366 /nfs/dbraw/zinc/20/83/66/349208366.db2.gz ZZPJSSLARHWPKB-UHFFFAOYSA-N -1 0 274.261 0.973 50 30 CCEARM C=CCSC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000004064148 388757811 /nfs/dbraw/zinc/75/78/11/388757811.db2.gz XSVBWDCASLHCEV-SSDOTTSWSA-N -1 0 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