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/C(=C\c2ccccc2)C[NH2+]C/C1=C/c1ccccc1 ZINC000031794915 304619112 /nfs/dbraw/zinc/61/91/12/304619112.db2.gz KPVTZSGWKGUMLH-WHYMJUELSA-N 1 2 275.351 3.326 40 30 CGEBLO Cc1ccc(C[n+]2cc3ccccc3cc2/C=N/O)cc1 ZINC000016991100 368725070 /nfs/dbraw/zinc/72/50/70/368725070.db2.gz WIXBSFQGLPOWOK-UHFFFAOYSA-O 1 2 277.347 3.292 40 30 CGEBLO CC(C)(C)[C@H]1CC[C@@]2([NH+]3CCOCC3)[C@@H](C#N)C[C@@H]2C1 ZINC000031771688 368918724 /nfs/dbraw/zinc/91/87/24/368918724.db2.gz RWOORNRIEQCCAM-MPTYRVRUSA-N 1 2 276.424 3.063 40 30 CGEBLO C#CC(c1ccccc1)(c1ccccc1)n1cc[nH+]c1 ZINC000005386186 170093194 /nfs/dbraw/zinc/09/31/94/170093194.db2.gz MTXDFCPHZOIELM-UHFFFAOYSA-N 1 2 258.324 3.308 40 30 CGEBLO CCCCCCCCNc1[nH+]cnc2c1cnn2C ZINC000001577359 520039248 /nfs/dbraw/zinc/03/92/48/520039248.db2.gz SVIHVJXDDWXJIF-UHFFFAOYSA-N 1 2 261.373 3.136 40 30 CGEBLO CCCCCCCCCC[N@@H+]1COC[C@@]1(C)CO ZINC000104365021 370343621 /nfs/dbraw/zinc/34/36/21/370343621.db2.gz ITFWHGGLQDTRCD-OAHLLOKOSA-N 1 2 257.418 3.168 40 30 CGEBLO CCCCCCCCCC[N@H+]1COC[C@@]1(C)CO ZINC000104365021 370343627 /nfs/dbraw/zinc/34/36/27/370343627.db2.gz ITFWHGGLQDTRCD-OAHLLOKOSA-N 1 2 257.418 3.168 40 30 CGEBLO O=C1/C(=C/c2ccccc2)C[NH2+]C/C1=C/c1ccccc1 ZINC000017175541 284779012 /nfs/dbraw/zinc/77/90/12/284779012.db2.gz KPVTZSGWKGUMLH-MJZABRMRSA-N 1 2 275.351 3.326 40 30 CGEBLO C[C@@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000100527692 287164222 /nfs/dbraw/zinc/16/42/22/287164222.db2.gz QDWKJWZJSSEORS-OGRKODTNSA-N 1 2 260.293 3.115 40 30 CGEBLO C=CCn1cc(C[N@@H+]2CCn3cccc3[C@H]2C(C)C)c(C)n1 ZINC000019552331 368756509 /nfs/dbraw/zinc/75/65/09/368756509.db2.gz YBYQYNLDYGLDMI-GOSISDBHSA-N 1 2 298.434 3.392 40 30 CGEBLO C=CCn1cc(C[N@H+]2CCn3cccc3[C@H]2C(C)C)c(C)n1 ZINC000019552331 368756513 /nfs/dbraw/zinc/75/65/13/368756513.db2.gz YBYQYNLDYGLDMI-GOSISDBHSA-N 1 2 298.434 3.392 40 30 CGEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1cccc(C)c1 ZINC000225864142 376331018 /nfs/dbraw/zinc/33/10/18/376331018.db2.gz ZIWFCEWEDDFQEE-UHFFFAOYSA-N 1 2 282.391 3.145 40 30 CGEBLO COC(=O)N1CC[C@]2(C=CCC/C2=[NH+]\Cc2ccccc2)C1 ZINC000255187308 377740359 /nfs/dbraw/zinc/74/03/59/377740359.db2.gz CQYVEPAMUPYZDZ-CQGUWYRNSA-N 1 2 298.386 3.436 40 30 CGEBLO Cn1cc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cn1 ZINC000020816477 171273348 /nfs/dbraw/zinc/27/33/48/171273348.db2.gz PUUXNDBWDPITDS-REZTVBANSA-N 1 2 285.738 3.068 40 30 CGEBLO C=CCc1ccc(OCCCCn2cc[nH+]c2)c(OC)c1 ZINC000035143452 527254744 /nfs/dbraw/zinc/25/47/44/527254744.db2.gz LAADMLVDHBESNL-UHFFFAOYSA-N 1 2 286.375 3.479 40 30 CGEBLO COc1ccc(C(=O)C=CNc2cc(C)cc[nH+]2)cc1OC ZINC000100245651 370274772 /nfs/dbraw/zinc/27/47/72/370274772.db2.gz QVWOBQPTXOCBEY-VQHVLOKHSA-N 1 2 298.342 3.216 40 30 CGEBLO CNc1nc(Nc2ccc(NC(C)=O)cc2)cc(C2CC2)[nH+]1 ZINC000329066602 374400100 /nfs/dbraw/zinc/40/01/00/374400100.db2.gz YBXYKWUVYDMRBH-UHFFFAOYSA-N 1 2 297.362 3.169 40 30 CGEBLO C[C@@H]1/C(=N/O)C[C@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000013478377 344880870 /nfs/dbraw/zinc/88/08/70/344880870.db2.gz QDWKJWZJSSEORS-WPQBYWNUSA-N 1 2 260.293 3.115 40 30 CGEBLO O/N=C(\C[n+]1csc2ccccc21)c1ccccc1 ZINC000104252617 370341245 /nfs/dbraw/zinc/34/12/45/370341245.db2.gz DMLCEPIVJGIKCI-DTQAZKPQSA-O 1 2 269.349 3.067 40 30 CGEBLO CCCC[NH+]=C(C)CC(=O)C=C(O)c1ccccc1 ZINC000104257084 327238518 /nfs/dbraw/zinc/23/85/18/327238518.db2.gz YUFOFEIPOIINBF-LGMDPLHJSA-N 1 2 259.349 3.480 40 30 CGEBLO CC(NCc1ccccc1)=[NH+]OCc1ccccc1 ZINC000001585055 518448712 /nfs/dbraw/zinc/44/87/12/518448712.db2.gz WJMLIHSUTJHKBR-UHFFFAOYSA-N 1 2 254.333 3.326 40 30 CGEBLO COc1ccc(C(=O)C=CNc2[nH+]cccc2C)cc1OC ZINC000000370930 230365965 /nfs/dbraw/zinc/36/59/65/230365965.db2.gz PDNAHCCRGBJCFS-CSKARUKUSA-N 1 2 298.342 3.216 40 30 CGEBLO CC1(C)CC(/[NH+]=C/c2ccccc2O)CC(C)(C)N1O ZINC000017046981 368727036 /nfs/dbraw/zinc/72/70/36/368727036.db2.gz VQAWNNNMWXYQLZ-GZTJUZNOSA-N 1 2 276.380 3.222 40 30 CGEBLO C=CCNc1ncc(-c2[nH]cc[nH+]2)c(-c2ccc(F)cc2)n1 ZINC000012219389 368606538 /nfs/dbraw/zinc/60/65/38/368606538.db2.gz RLHBYEUIEANTOV-UHFFFAOYSA-N 1 2 295.321 3.271 40 30 CGEBLO O/N=C1/CCCCCCCCCC[C@@H]1[NH+]1CCOCC1 ZINC000019594338 368757230 /nfs/dbraw/zinc/75/72/30/368757230.db2.gz UHWKZVVMMNHMGC-SCDSTIRESA-N 1 2 282.428 3.432 40 30 CGEBLO C[C@@H]1/C(=N/O)C[C@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000169306443 287164156 /nfs/dbraw/zinc/16/41/56/287164156.db2.gz QDWKJWZJSSEORS-LKYKQLBUSA-N 1 2 260.293 3.115 40 30 CGEBLO CCOc1ccc(/[NH+]=C2/SCCCN2C)cc1 ZINC000013111076 279951275 /nfs/dbraw/zinc/95/12/75/279951275.db2.gz DUBOCRZVGGGQSK-BUHFOSPRSA-N 1 2 250.367 3.142 40 30 CGEBLO CN(C)c1ccc(C(=O)C=C2NC=[NH+]c3ccccc32)cc1 ZINC000018251965 368742962 /nfs/dbraw/zinc/74/29/62/368742962.db2.gz LXQOHCOAIBZXEA-BOPFTXTBSA-N 1 2 291.354 3.430 40 30 CGEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccccc1C ZINC000225864120 376331035 /nfs/dbraw/zinc/33/10/35/376331035.db2.gz VCVSQGFDADRATQ-UHFFFAOYSA-N 1 2 282.391 3.145 40 30 CGEBLO CC1(C)CC(=O)C=C([NH+]=c2[nH]c3ccccc3[nH]2)C1 ZINC000100098464 278184344 /nfs/dbraw/zinc/18/43/44/278184344.db2.gz GNCROIRHMZONLP-YBEGLDIGSA-N 1 2 255.321 3.415 40 30 CGEBLO O/N=C(\C[n+]1ccccc1)c1ccc2ccccc2c1 ZINC000104252626 370341770 /nfs/dbraw/zinc/34/17/70/370341770.db2.gz HUNZGOWVHNGKDJ-ISLYRVAYSA-O 1 2 263.320 3.006 40 30 CGEBLO COc1ccc(O)c(C=Nc2ccc3[nH]c(C)[nH+]c3c2)c1 ZINC000005940857 170158755 /nfs/dbraw/zinc/15/87/55/170158755.db2.gz OHRBAQCBQIYGPV-RQZCQDPDSA-N 1 2 281.315 3.336 40 30 CGEBLO C=CCn1cc(C[N@@H+]2CCn3cccc3[C@@H]2C(C)C)c(C)n1 ZINC000019552328 368756810 /nfs/dbraw/zinc/75/68/10/368756810.db2.gz YBYQYNLDYGLDMI-SFHVURJKSA-N 1 2 298.434 3.392 40 30 CGEBLO C=CCn1cc(C[N@H+]2CCn3cccc3[C@@H]2C(C)C)c(C)n1 ZINC000019552328 368756815 /nfs/dbraw/zinc/75/68/15/368756815.db2.gz YBYQYNLDYGLDMI-SFHVURJKSA-N 1 2 298.434 3.392 40 30 CGEBLO CN(C)c1ccc(C=[NH+]Nc2ccc3ccccc3n2)o1 ZINC000408992541 380024876 /nfs/dbraw/zinc/02/48/76/380024876.db2.gz AKZCOKXQMGDEOD-GZTJUZNOSA-N 1 2 280.331 3.340 40 30 CGEBLO C=CC[NH+]=C1NC=N[C@H]2SCC(c3ccc(C)cc3)=C12 ZINC000057369712 369536602 /nfs/dbraw/zinc/53/66/02/369536602.db2.gz FAYUDHDBTHDCNQ-HOCLYGCPSA-N 1 2 283.400 3.241 40 30 CGEBLO c1ccc(/[NH+]=C2\c3ccccc3C3=NCCCN32)cc1 ZINC000001622851 368424868 /nfs/dbraw/zinc/42/48/68/368424868.db2.gz NJSKMDFEJOPUFY-HTXNQAPBSA-N 1 2 261.328 3.231 40 30 CGEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccccn2)c(O)c1 ZINC000006246413 170185140 /nfs/dbraw/zinc/18/51/40/170185140.db2.gz PWLNHUJUYFZKKZ-LDADJPATSA-N 1 2 284.363 3.079 40 30 CGEBLO [NH2+]=C(NOC(=O)C1CCCCC1)c1ccccc1Cl ZINC000004689588 368556757 /nfs/dbraw/zinc/55/67/57/368556757.db2.gz JFBJHTLLJIHOPX-UHFFFAOYSA-N 1 2 280.755 3.084 40 30 CGEBLO C=CCN(CC=C)C(=O)Nc1ccc2c(c1)[nH+]c(C)n2C ZINC000409140897 380028565 /nfs/dbraw/zinc/02/85/65/380028565.db2.gz FOIFOVDKNWBKPY-UHFFFAOYSA-N 1 2 284.363 3.088 40 30 CGEBLO O/N=C(/C[n+]1csc2ccccc21)c1ccccc1 ZINC000006568036 170214066 /nfs/dbraw/zinc/21/40/66/170214066.db2.gz DMLCEPIVJGIKCI-SSZFMOIBSA-O 1 2 269.349 3.067 40 30 CGEBLO CC(C)(C)[C@H]1CC[C@]2([NH+]3CCOCC3)[C@@H](C#N)C[C@@H]2C1 ZINC000031771686 278548687 /nfs/dbraw/zinc/54/86/87/278548687.db2.gz RWOORNRIEQCCAM-LJIGWXMPSA-N 1 2 276.424 3.063 40 30 CGEBLO C#CCOc1ccc2cc3ccc(OCC#C)cc3[nH+]c2c1 ZINC000003843474 368520157 /nfs/dbraw/zinc/52/01/57/368520157.db2.gz GNGHVJQJAFQXDR-UHFFFAOYSA-N 1 2 287.318 3.412 40 30 CGEBLO CCCCCCCCOCCOCC[N@H+](C)CCC#N ZINC000100933377 370285266 /nfs/dbraw/zinc/28/52/66/370285266.db2.gz MSLGERMCROMRRN-UHFFFAOYSA-N 1 2 284.444 3.226 40 30 CGEBLO CCCCCCCCOCCOCC[N@@H+](C)CCC#N ZINC000100933377 370285277 /nfs/dbraw/zinc/28/52/77/370285277.db2.gz MSLGERMCROMRRN-UHFFFAOYSA-N 1 2 284.444 3.226 40 30 CGEBLO C=CC[NH+]=C1NC=N[C@@H]2SCC(c3ccc(C)cc3)=C12 ZINC000057369709 369536776 /nfs/dbraw/zinc/53/67/76/369536776.db2.gz FAYUDHDBTHDCNQ-GOEBONIOSA-N 1 2 283.400 3.241 40 30 CGEBLO C=CC[N@H+]1C=CC=C/C1=C\C=C1C=CC(=NC(C)=O)C=C1 ZINC000409415921 380029757 /nfs/dbraw/zinc/02/97/57/380029757.db2.gz BBIUZTIRLBFWSF-YUQNEFFNSA-N 1 2 278.355 3.482 40 30 CGEBLO C=CC[N@@H+]1C=CC=C/C1=C\C=C1C=CC(=NC(C)=O)C=C1 ZINC000409415921 380029765 /nfs/dbraw/zinc/02/97/65/380029765.db2.gz BBIUZTIRLBFWSF-YUQNEFFNSA-N 1 2 278.355 3.482 40 30 CGEBLO C[C@@H](CC/[NH+]=C/c1ccccc1O)/N=C/c1ccccc1O ZINC000018099195 368738560 /nfs/dbraw/zinc/73/85/60/368738560.db2.gz DBLMGXQSGABYJB-NLANNOSLSA-N 1 2 296.370 3.414 40 30 CGEBLO O=C1C=C2C[N@H+](Cc3ccccc3Cl)CC[C@@H]2S1 ZINC000065748340 369684932 /nfs/dbraw/zinc/68/49/32/369684932.db2.gz DJZQIXWGIZIETJ-ZDUSSCGKSA-N 1 2 279.792 3.114 40 30 endogenous,world CGEBLO O=C1C=C2C[N@@H+](Cc3ccccc3Cl)CC[C@@H]2S1 ZINC000065748340 369684936 /nfs/dbraw/zinc/68/49/36/369684936.db2.gz DJZQIXWGIZIETJ-ZDUSSCGKSA-N 1 2 279.792 3.114 40 30 endogenous,world CGEBLO C=CCn1c(CCCCCNC(C)=O)[nH+]c2ccccc21 ZINC000007343638 170277974 /nfs/dbraw/zinc/27/79/74/170277974.db2.gz CQJFUJWFSURMOV-UHFFFAOYSA-N 1 2 285.391 3.071 40 30 CGEBLO C=CC[NH+]=C1NC=N[C@@H]2SCC(c3ccc(C)cc3)=C12 ZINC000057369715 369536020 /nfs/dbraw/zinc/53/60/20/369536020.db2.gz FAYUDHDBTHDCNQ-GDBMZVCRSA-N 1 2 283.400 3.241 40 30 CGEBLO C(=[NH+]/Cc1ccncc1)\c1ccc(OC2CSC2)cc1 ZINC000059472920 541883323 /nfs/dbraw/zinc/88/33/23/541883323.db2.gz QIUWUUZBAORNFM-GIJQJNRQSA-N 1 2 284.384 3.195 40 30 CGEBLO C=CC[N@H+]1C=CC=C/C1=C/C=C1C=CC(=NC(C)=O)C=C1 ZINC000409415920 380029605 /nfs/dbraw/zinc/02/96/05/380029605.db2.gz BBIUZTIRLBFWSF-GWLDSBFCSA-N 1 2 278.355 3.482 40 30 CGEBLO C=CC[N@@H+]1C=CC=C/C1=C/C=C1C=CC(=NC(C)=O)C=C1 ZINC000409415920 380029608 /nfs/dbraw/zinc/02/96/08/380029608.db2.gz BBIUZTIRLBFWSF-GWLDSBFCSA-N 1 2 278.355 3.482 40 30 CGEBLO COc1ccccc1N/C=[NH+]/c1ccccc1OC ZINC000016228463 170690896 /nfs/dbraw/zinc/69/08/96/170690896.db2.gz GKAUVDQVDVCZJP-UHFFFAOYSA-N 1 2 256.305 3.476 40 30 CGEBLO C[NH+](C)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000003172039 368494788 /nfs/dbraw/zinc/49/47/88/368494788.db2.gz TUBRTQLQPCGBIS-UHFFFAOYSA-N 1 2 286.375 3.007 40 30 CGEBLO CCc1[nH+]c2ccccc2n1[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100966023 370285417 /nfs/dbraw/zinc/28/54/17/370285417.db2.gz WVEMASYBVFPFEH-KNBPBEEZSA-N 1 2 269.348 3.400 40 30 CGEBLO O/N=C(/C[n+]1ccccc1)c1ccc2ccccc2c1 ZINC000004777794 170015327 /nfs/dbraw/zinc/01/53/27/170015327.db2.gz HUNZGOWVHNGKDJ-ZCXUNETKSA-O 1 2 263.320 3.006 40 30 CGEBLO O=C1C=CC(=CC=C2C=C[NH+](CCCCCCO)C=C2)C=C1 ZINC000005566500 170114125 /nfs/dbraw/zinc/11/41/25/170114125.db2.gz JPHDILWXTQQORW-UHFFFAOYSA-N 1 2 297.398 3.430 40 30 CGEBLO CN(C)c1ccc(C=[NH+]Nc2nc3ccccc3n2C)cc1 ZINC000007343383 261380058 /nfs/dbraw/zinc/38/00/58/261380058.db2.gz XDANKEMRYPBSBB-LDADJPATSA-N 1 2 293.374 3.085 40 30 CGEBLO OCC/[NH+]=C/c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000072238897 392206363 /nfs/dbraw/zinc/20/63/63/392206363.db2.gz RDENTVVOZOGQNW-GZTJUZNOSA-N 1 2 297.383 3.012 40 30 CGEBLO CC(=CC(N)(C(F)(F)F)C(F)(F)F)[NH2+]C(C)C ZINC000033369304 368963385 /nfs/dbraw/zinc/96/33/85/368963385.db2.gz GZWNEFVEOHHCJR-UBKPWBPPSA-N 1 2 264.213 3.068 40 30 CGEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccc(C)o1)C2 ZINC000096059279 370203371 /nfs/dbraw/zinc/20/33/71/370203371.db2.gz ZPDUWKFEVPMLHM-UHFFFAOYSA-N 1 2 298.386 3.244 40 30 CGEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1ccc(C)o1)C2 ZINC000096059279 370203372 /nfs/dbraw/zinc/20/33/72/370203372.db2.gz ZPDUWKFEVPMLHM-UHFFFAOYSA-N 1 2 298.386 3.244 40 30 CGEBLO c1cc2n(c1)-c1ccccc1/C2=[NH+]\CCc1ccccn1 ZINC000016952220 285462030 /nfs/dbraw/zinc/46/20/30/285462030.db2.gz YIKMIWUEQZKHEU-CZIZESTLSA-N 1 2 273.339 3.266 40 30 CGEBLO O/N=C1/CCCCCCCCCC[C@H]1[NH+]1CCOCC1 ZINC000019594340 303516571 /nfs/dbraw/zinc/51/65/71/303516571.db2.gz UHWKZVVMMNHMGC-CFBLSMTOSA-N 1 2 282.428 3.432 40 30 CGEBLO C[C@H]1CSC(Nc2ccc(Br)cc2)=[NH+]1 ZINC000006792322 170244509 /nfs/dbraw/zinc/24/45/09/170244509.db2.gz BQXQEFCFDOVSNY-ZETCQYMHSA-N 1 2 271.183 3.162 40 30 CGEBLO CC(=O)C(C[NH+]1CCCCC1)=NNc1ccccc1Cl ZINC000019204383 368745457 /nfs/dbraw/zinc/74/54/57/368745457.db2.gz FZNQQQOWKRIZDC-OBGWFSINSA-N 1 2 293.798 3.183 40 30 CGEBLO COc1ccc(C(=O)C=CNc2ccc(C)c[nH+]2)cc1OC ZINC000008680611 170345182 /nfs/dbraw/zinc/34/51/82/170345182.db2.gz PIFLDHHUVGCABF-CMDGGOBGSA-N 1 2 298.342 3.216 40 30 CGEBLO CC(C)(C)C(=O)/C(=C\n1cc[nH+]c1)Oc1ccccc1 ZINC000255188081 346396699 /nfs/dbraw/zinc/39/66/99/346396699.db2.gz INDYNUPWOXJAKE-SDNWHVSQSA-N 1 2 270.332 3.376 40 30 CGEBLO CC(C)(C)[C@@H]1CC[C@@]2([NH+]3CCOCC3)[C@@H](C#N)C[C@@H]2C1 ZINC000031771687 368918135 /nfs/dbraw/zinc/91/81/35/368918135.db2.gz RWOORNRIEQCCAM-DLTWYDFYSA-N 1 2 276.424 3.063 40 30 CGEBLO C[C@@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000004713339 170003876 /nfs/dbraw/zinc/00/38/76/170003876.db2.gz QDWKJWZJSSEORS-GSRRKYGRSA-N 1 2 260.293 3.115 40 30 CGEBLO Cc1cc[n+](C/C(=N\O)c2ccc3ccccc3c2)cc1 ZINC000017299135 368729728 /nfs/dbraw/zinc/72/97/28/368729728.db2.gz ZDQKEWCZKVBYBB-VHEBQXMUSA-O 1 2 277.347 3.314 40 30 CGEBLO CC(=Nn1cc(-c2ccccc2)[nH+]c1N)c1ccccc1 ZINC000104122553 370337594 /nfs/dbraw/zinc/33/75/94/370337594.db2.gz QNCBONWPFHRQCR-MOSHPQCFSA-N 1 2 276.343 3.235 40 30 CGEBLO c1ccc(/[NH+]=C2/c3ccccc3C3=NCCCN32)cc1 ZINC000017196034 296612325 /nfs/dbraw/zinc/61/23/25/296612325.db2.gz NJSKMDFEJOPUFY-ZPHPHTNESA-N 1 2 261.328 3.231 40 30 CGEBLO C(=[NH+]Nc1ccccc1)c1ccc(N2CCCC2)o1 ZINC000059138172 262387011 /nfs/dbraw/zinc/38/70/11/262387011.db2.gz POZZNUKHGFTIHW-FOWTUZBSSA-N 1 2 255.321 3.326 40 30 CGEBLO O=C1C=C2C[N@H+](Cc3ccccc3Cl)CC[C@H]2S1 ZINC000065748339 369685568 /nfs/dbraw/zinc/68/55/68/369685568.db2.gz DJZQIXWGIZIETJ-CYBMUJFWSA-N 1 2 279.792 3.114 40 30 endogenous,world CGEBLO O=C1C=C2C[N@@H+](Cc3ccccc3Cl)CC[C@H]2S1 ZINC000065748339 369685572 /nfs/dbraw/zinc/68/55/72/369685572.db2.gz DJZQIXWGIZIETJ-CYBMUJFWSA-N 1 2 279.792 3.114 40 30 endogenous,world CGEBLO CN(C)c1ccc(C=[NH+]Nc2ccccn2)c(Cl)c1 ZINC000031667588 368916432 /nfs/dbraw/zinc/91/64/32/368916432.db2.gz IFUHPWNLPWZCJD-YVLHZVERSA-N 1 2 274.755 3.247 40 30 CGEBLO Oc1ccccc1/C=N\CCC/[NH+]=C\c1ccccc1O ZINC000100007106 370269220 /nfs/dbraw/zinc/26/92/20/370269220.db2.gz KLDZYURQCUYZBL-BKHHGCLFSA-N 1 2 282.343 3.026 40 30 CGEBLO CN(C)c1ccc(C(=O)C=C2NC=[NH+]c3ccccc32)cc1 ZINC000104243397 370341937 /nfs/dbraw/zinc/34/19/37/370341937.db2.gz LXQOHCOAIBZXEA-GZTJUZNOSA-N 1 2 291.354 3.430 40 30 CGEBLO CCN(CC)c1ccc(C=[NH+][N-]c2[nH]c3ccccc3[nH+]2)o1 ZINC000408918558 380024964 /nfs/dbraw/zinc/02/49/64/380024964.db2.gz LYCLSOXJQXDLRA-GZTJUZNOSA-N 1 2 297.362 3.448 40 30 CGEBLO CCCCCCCCCC[N@@H+]1COC[C@]1(C)CO ZINC000001676770 528124757 /nfs/dbraw/zinc/12/47/57/528124757.db2.gz ITFWHGGLQDTRCD-HNNXBMFYSA-N 1 2 257.418 3.168 40 30 CGEBLO CCCCCCCCCC[N@H+]1COC[C@]1(C)CO ZINC000001676770 528124768 /nfs/dbraw/zinc/12/47/68/528124768.db2.gz ITFWHGGLQDTRCD-HNNXBMFYSA-N 1 2 257.418 3.168 40 30 CGEBLO C[NH+](C)CC(C#N)(c1ccccc1)c1ccccc1 ZINC000001634025 368425366 /nfs/dbraw/zinc/42/53/66/368425366.db2.gz CSIQXUUPHJDZEC-UHFFFAOYSA-N 1 2 250.345 3.058 40 30 CGEBLO CC1=Nc2ccccc2C1=[NH+]Nc1ccc2c(c1)OCO2 ZINC000012413104 368613010 /nfs/dbraw/zinc/61/30/10/368613010.db2.gz CNCCURNBQMTNSX-MNDPQUGUSA-N 1 2 279.299 3.338 40 30 CGEBLO CCCCCCCC[NH2+]CCNC(=O)c1ccccc1O ZINC000100934026 370285496 /nfs/dbraw/zinc/28/54/96/370285496.db2.gz QNLCJQSPGMKFKO-UHFFFAOYSA-N 1 2 292.423 3.072 40 30 CGEBLO C[C@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000004713338 170003402 /nfs/dbraw/zinc/00/34/02/170003402.db2.gz QDWKJWZJSSEORS-RWIAMRTKSA-N 1 2 260.293 3.115 40 30 CGEBLO Cc1cn(-c2cc(C#N)cc(C(F)(F)F)c2)c[nH+]1 ZINC000090562947 281512097 /nfs/dbraw/zinc/51/20/97/281512097.db2.gz PTMHYQUJHLKUCC-UHFFFAOYSA-N 1 2 251.211 3.071 40 30 CGEBLO COc1ccc(OC)c(CC/[NH+]=C/c2ccccc2OC)c1 ZINC000095705048 345901099 /nfs/dbraw/zinc/90/10/99/345901099.db2.gz QPVMUPLRZMIWJW-CPNJWEJPSA-N 1 2 299.370 3.374 40 30 in-vitro CGEBLO Cc1cc[n+](C/C(=N/O)c2ccc3ccccc3c2)cc1 ZINC000104349590 370343391 /nfs/dbraw/zinc/34/33/91/370343391.db2.gz ZDQKEWCZKVBYBB-HNENSFHCSA-O 1 2 277.347 3.314 40 30 CGEBLO COC(=O)N1CC[C@@]2(C=CCC/C2=[NH+]\Cc2ccccc2)C1 ZINC000255187307 377740320 /nfs/dbraw/zinc/74/03/20/377740320.db2.gz CQYVEPAMUPYZDZ-BDBAMQCISA-N 1 2 298.386 3.436 40 30 CGEBLO CN(C)c1ccc(C=[NH+]Nc2ccccn2)c(Cl)c1 ZINC000005422951 170097865 /nfs/dbraw/zinc/09/78/65/170097865.db2.gz IFUHPWNLPWZCJD-LICLKQGHSA-N 1 2 274.755 3.247 40 30 CGEBLO C[C@@H](CC/[NH+]=C/c1ccccc1O)/N=C\c1ccccc1O ZINC000104032188 370336124 /nfs/dbraw/zinc/33/61/24/370336124.db2.gz DBLMGXQSGABYJB-NLSGLDRZSA-N 1 2 296.370 3.414 40 30 CGEBLO C[C@@H](CC/[NH+]=C\c1ccccc1O)/N=C/c1ccccc1O ZINC000016890822 533499054 /nfs/dbraw/zinc/49/90/54/533499054.db2.gz DBLMGXQSGABYJB-XEDDFCNNSA-N 1 2 296.370 3.414 40 30 CGEBLO COc1ccc(C(=O)C=C(C)Nc2cc[nH+]cc2)cc1 ZINC000032100347 368923692 /nfs/dbraw/zinc/92/36/92/368923692.db2.gz XBATZCVVIRWUDC-VAWYXSNFSA-N 1 2 268.316 3.289 40 30 CGEBLO C[N@H+]1CC(=Cc2ccccc2)C(=O)[C@@H](c2ccccc2)C1 ZINC000005599942 368563436 /nfs/dbraw/zinc/56/34/36/368563436.db2.gz KXONGVIYLOZZQT-XCMFGDQWSA-N 1 2 277.367 3.368 40 30 CGEBLO C[N@@H+]1CC(=Cc2ccccc2)C(=O)[C@@H](c2ccccc2)C1 ZINC000005599942 368563442 /nfs/dbraw/zinc/56/34/42/368563442.db2.gz KXONGVIYLOZZQT-XCMFGDQWSA-N 1 2 277.367 3.368 40 30 CGEBLO C=CC(Nc1ccccc1C(=O)OC)=[NH+]C(C)(C)C ZINC000017122968 368726838 /nfs/dbraw/zinc/72/68/38/368726838.db2.gz DDIFUEHLQYSWOO-UHFFFAOYSA-N 1 2 260.337 3.077 40 30 CGEBLO Oc1ccccc1/C=N/CCCC/[NH+]=C/c1ccccc1O ZINC000100072187 370271352 /nfs/dbraw/zinc/27/13/52/370271352.db2.gz CCJAYIGMMRQRAO-IWGRKNQJSA-N 1 2 296.370 3.416 40 30 CGEBLO O=C1C=C([NH2+]Nc2ccc(Cl)c(Cl)c2)CCO1 ZINC000068605328 392166748 /nfs/dbraw/zinc/16/67/48/392166748.db2.gz AQBNJUZTVPVTPY-OVCLIPMQSA-N 1 2 273.119 3.098 40 30 CGEBLO N#CC[NH+](CCc1ccccc1)CCc1ccccc1 ZINC000031923583 368921570 /nfs/dbraw/zinc/92/15/70/368921570.db2.gz QMAAHHBWGBSMDD-UHFFFAOYSA-N 1 2 264.372 3.297 40 30 CGEBLO C[N@H+]1CC(=Cc2ccccc2)C(=O)[C@@H](c2ccccc2)C1 ZINC000104356950 370344391 /nfs/dbraw/zinc/34/43/91/370344391.db2.gz KXONGVIYLOZZQT-XUDLPTGHSA-N 1 2 277.367 3.368 40 30 CGEBLO C[N@@H+]1CC(=Cc2ccccc2)C(=O)[C@@H](c2ccccc2)C1 ZINC000104356950 370344398 /nfs/dbraw/zinc/34/43/98/370344398.db2.gz KXONGVIYLOZZQT-XUDLPTGHSA-N 1 2 277.367 3.368 40 30 CGEBLO CCc1[nH+]c2ccccc2n1[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100966024 288632560 /nfs/dbraw/zinc/63/25/60/288632560.db2.gz WVEMASYBVFPFEH-YIUXGDJZSA-N 1 2 269.348 3.400 40 30 CGEBLO C/C(=N\n1cc(-c2ccccc2)[nH+]c1N)c1ccccc1 ZINC000016951396 368722195 /nfs/dbraw/zinc/72/21/95/368722195.db2.gz QNCBONWPFHRQCR-DEDYPNTBSA-N 1 2 276.343 3.405 40 30 CGEBLO C[C@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000100527690 392266951 /nfs/dbraw/zinc/26/69/51/392266951.db2.gz QDWKJWZJSSEORS-YJVYHXDNSA-N 1 2 260.293 3.115 40 30 CGEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccc(C)cc1 ZINC000225864164 376331009 /nfs/dbraw/zinc/33/10/09/376331009.db2.gz CWYLKGFLTILLPN-UHFFFAOYSA-N 1 2 282.391 3.145 40 30 CGEBLO O=C1/C(=C/c2ccccc2)C[NH2+]C/C1=C\c1ccccc1 ZINC000027654313 296312633 /nfs/dbraw/zinc/31/26/33/296312633.db2.gz KPVTZSGWKGUMLH-JYFOCSDGSA-N 1 2 275.351 3.326 40 30 CGEBLO CCCC/C=[NH+]/CCOC(=O)c1cccc(OC)c1OC ZINC000031373674 368914706 /nfs/dbraw/zinc/91/47/06/368914706.db2.gz WRJLXJXVMVKRBC-LICLKQGHSA-N 1 2 293.363 3.122 40 30 CGEBLO COc1ccc(/C=N\CC/[NH+]=C\c2ccc(OC)cc2)cc1 ZINC000100354463 370277383 /nfs/dbraw/zinc/27/73/83/370277383.db2.gz QGYVPSAGKHKOQQ-AXPXABNXSA-N 1 2 296.370 3.242 40 30 CGEBLO C=CCNC(=S)Nc1cc(C)[nH+]c2ccccc12 ZINC000013234327 368648085 /nfs/dbraw/zinc/64/80/85/368648085.db2.gz RNHAZIRKUNWRRE-UHFFFAOYSA-N 1 2 257.362 3.016 40 30 CGEBLO C/C(CC(=O)c1ccccc1)=N\NC(=[NH2+])c1ccccc1 ZINC000100385835 261184535 /nfs/dbraw/zinc/18/45/35/261184535.db2.gz ROKGWMLUFAQNQQ-CPNJWEJPSA-N 1 2 279.343 3.250 40 30 CGEBLO c1cc2n(c1)-c1ccccc1/C2=[NH+]/CCc1ccccn1 ZINC000103924622 370334427 /nfs/dbraw/zinc/33/44/27/370334427.db2.gz YIKMIWUEQZKHEU-ZZEZOPTASA-N 1 2 273.339 3.266 40 30 CGEBLO CC1(C)CC(/[NH+]=C\c2ccccc2O)CC(C)(C)N1O ZINC000104184518 370338642 /nfs/dbraw/zinc/33/86/42/370338642.db2.gz VQAWNNNMWXYQLZ-BOPFTXTBSA-N 1 2 276.380 3.222 40 30 CGEBLO Oc1ccccc1/C=N\CCCC/[NH+]=C\c1ccccc1O ZINC000002140894 526369595 /nfs/dbraw/zinc/36/95/95/526369595.db2.gz CCJAYIGMMRQRAO-AXPXABNXSA-N 1 2 296.370 3.416 40 30 CGEBLO COc1ccc(C/[NH+]=C\c2cc(C)n(C)c2C)cc1 ZINC000408786792 380022814 /nfs/dbraw/zinc/02/28/14/380022814.db2.gz WCQSQMQTQZZUOP-BOPFTXTBSA-N 1 2 256.349 3.270 40 30 CGEBLO C=CC[NH+]=C1NC=N[C@H]2SCC(c3ccc(C)cc3)=C12 ZINC000057369719 369536416 /nfs/dbraw/zinc/53/64/16/369536416.db2.gz FAYUDHDBTHDCNQ-ZBFHGGJFSA-N 1 2 283.400 3.241 40 30 CGEBLO CC(C)(C)[C@@H]1CC[C@]2([NH+]3CCOCC3)[C@@H](C#N)C[C@@H]2C1 ZINC000031771685 368918253 /nfs/dbraw/zinc/91/82/53/368918253.db2.gz RWOORNRIEQCCAM-JYYAWHABSA-N 1 2 276.424 3.063 40 30 CGEBLO N/[NH+]=C(\c1ccccc1Cl)c1cc(Cl)ccc1N ZINC000005897647 170152023 /nfs/dbraw/zinc/15/20/23/170152023.db2.gz QUEGNOLKMASBPU-QGOAFFKASA-N 1 2 280.158 3.287 40 30 CGEBLO CN1CCC/C1=[NH+]\c1ccc(Br)cc1C#N ZINC000013573471 282722461 /nfs/dbraw/zinc/72/24/61/282722461.db2.gz RVBRHHGZPJPHDB-NTCAYCPXSA-N 1 2 278.153 3.076 40 30 CGEBLO ON=C(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000256008458 393136107 /nfs/dbraw/zinc/13/61/07/393136107.db2.gz WDFDJSRQMAZXEJ-UHFFFAOYSA-N 1 2 270.119 3.068 40 30 CGEBLO C[C@@H]1CSC(Nc2ccc(Br)cc2)=[NH+]1 ZINC000006792177 170244275 /nfs/dbraw/zinc/24/42/75/170244275.db2.gz BQXQEFCFDOVSNY-SSDOTTSWSA-N 1 2 271.183 3.162 40 30 CGEBLO CCCC[NH+]=C(C)CC(=O)C=C(O)c1ccccc1 ZINC000104257077 327238548 /nfs/dbraw/zinc/23/85/48/327238548.db2.gz YUFOFEIPOIINBF-GHRIWEEISA-N 1 2 259.349 3.480 40 30 CGEBLO