smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C/[C@H]1[NH2+]C=Cc2ccccc21)c1ccccc1 ZINC000001718215 169749762 /nfs/dbraw/zinc/74/97/62/169749762.db2.gz ZLAKNSZDPIKOFF-SXSDINLZSA-N 1 2 261.324 3.741 40 30 CHEBLO O=C1CCCCC1=NNc1ccc([NH+]2CCCCC2)cc1 ZINC000100563390 567936833 /nfs/dbraw/zinc/93/68/33/567936833.db2.gz SUFSHLSOMFYULF-KNTRCKAVSA-N 1 2 285.391 3.588 40 30 CHEBLO C[NH+](C)c1ccc(NC=C2CCCCCC2=O)cc1 ZINC000006027049 570381527 /nfs/dbraw/zinc/38/15/27/570381527.db2.gz NVSNAILYZCNGKL-OUKQBFOZSA-N 1 2 258.365 3.582 40 30 CHEBLO Clc1ccc2c(NN=Cc3ccccn3)cc[nH+]c2c1 ZINC000006347197 170194578 /nfs/dbraw/zinc/19/45/78/170194578.db2.gz TYTACXUNNKNYKN-VXLYETTFSA-N 1 2 282.734 3.729 40 30 CHEBLO CCCC/[NH+]=C(/c1ccc(O)cc1)c1ccc(OC)cc1O ZINC000017174815 567875433 /nfs/dbraw/zinc/87/54/33/567875433.db2.gz NYIZUIYLUUGKOB-HNENSFHCSA-N 1 2 299.370 3.744 40 30 CHEBLO CC1=CC(=C2NC(=S)SC2=O)C=C(C)[NH+]1CC(C)C ZINC000036633735 567889696 /nfs/dbraw/zinc/88/96/96/567889696.db2.gz QQTKAEWTXVFHII-UHFFFAOYSA-N 1 2 294.445 3.579 40 30 CHEBLO COc1cccc(/C=[NH+]\[C@@H]2C[C@H](C)CC[C@@H]2C)c1OC ZINC000104151904 567916236 /nfs/dbraw/zinc/91/62/36/567916236.db2.gz XXXJHVHXDDWMTC-MMPATUMZSA-N 1 2 275.392 3.947 40 30 CHEBLO Cc1[nH+]c(C)n([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)c1-c1ccccc1 ZINC000005401459 230369553 /nfs/dbraw/zinc/36/95/53/230369553.db2.gz LIPPNBQYWXZNKB-JKJDEIEHSA-N 1 2 295.386 3.968 40 30 CHEBLO COCCC(Nc1ccccc1Cl)=[NH+]C(C)(C)C ZINC000005713439 170132356 /nfs/dbraw/zinc/13/23/56/170132356.db2.gz VNGXKHFPNJCKNL-UHFFFAOYSA-N 1 2 268.788 3.795 40 30 CHEBLO CN(C)/C=[NH+]\c1cc(Cl)c(Cl)cc1Cl ZINC000104206895 567916305 /nfs/dbraw/zinc/91/63/05/567916305.db2.gz MXQYUCOAWYQQEB-ACAGNQJTSA-N 1 2 251.544 3.868 40 30 CHEBLO CC(=C[NH2+]Nc1ccc(C)cc1)N=Nc1ccccc1 ZINC000006212372 170182852 /nfs/dbraw/zinc/18/28/52/170182852.db2.gz DTVKCVHJAUAIRW-XFDFJKANSA-N 1 2 266.348 3.881 40 30 CHEBLO Cc1[nH]c2ccc(N=Cc3ccc(N(C)C)cc3)cc2[nH+]1 ZINC000000354985 567826332 /nfs/dbraw/zinc/82/63/32/567826332.db2.gz PERNZBPWQDADRT-WOJGMQOQSA-N 1 2 278.359 3.688 40 30 CHEBLO Cc1[nH+]c(C)n([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)c1-c1ccccc1 ZINC000005401465 230369566 /nfs/dbraw/zinc/36/95/66/230369566.db2.gz LIPPNBQYWXZNKB-OKFKAVKOSA-N 1 2 295.386 3.968 40 30 CHEBLO FC(F)Oc1ccc(/[NH+]=C2/SC[C@@H]3CCCCN23)cc1 ZINC000018059263 567105923 /nfs/dbraw/zinc/10/59/23/567105923.db2.gz XFWMSFHUQYHVCQ-QRAHRUOTSA-N 1 2 298.358 3.877 40 30 CHEBLO CC(=CC(=O)c1ccc(C)cc1)Nc1cc[nH+]cc1 ZINC000032100414 567885571 /nfs/dbraw/zinc/88/55/71/567885571.db2.gz YKUBNMIQHCDAJI-ACCUITESSA-N 1 2 252.317 3.589 40 30 CHEBLO FC(F)(F)c1cccc2c(NCCS)cc[nH+]c21 ZINC000036533622 567889244 /nfs/dbraw/zinc/88/92/44/567889244.db2.gz CFAVLBQTJRINFY-UHFFFAOYSA-N 1 2 272.295 3.595 40 30 CHEBLO CCCCCCCCCC[C@H](O)Cn1cc[nH+]c1 ZINC000002032047 567937564 /nfs/dbraw/zinc/93/75/64/567937564.db2.gz SKNZZTSZTZWNQQ-HNNXBMFYSA-N 1 2 252.402 3.775 40 30 CHEBLO O[C@H](C=Nc1ccccc1)/C=C/C=[NH+]c1ccccc1 ZINC000299888266 263254960 /nfs/dbraw/zinc/25/49/60/263254960.db2.gz CAIQDCOAVNKXGP-SSNYVNRASA-N 1 2 264.328 3.709 40 30 CHEBLO O[C@H](C=Nc1ccccc1)/C=C\C=[NH+]c1ccccc1 ZINC000299888267 263255031 /nfs/dbraw/zinc/25/50/31/263255031.db2.gz CAIQDCOAVNKXGP-ZRKDVCKASA-N 1 2 264.328 3.709 40 30 CHEBLO O=C(/C=C/[C@@H]1[NH2+]C=Cc2ccccc21)c1ccccc1 ZINC000001718213 567842378 /nfs/dbraw/zinc/84/23/78/567842378.db2.gz ZLAKNSZDPIKOFF-DVQDXYAYSA-N 1 2 261.324 3.741 40 30 CHEBLO COc1ccc(/C=[NH+]/[C@@H]2C[C@H](C)CC[C@@H]2C)c(OC)c1 ZINC000104151917 567916175 /nfs/dbraw/zinc/91/61/75/567916175.db2.gz JUWCYMHHKXRRGP-MRAJFQNXSA-N 1 2 275.392 3.947 40 30 CHEBLO COc1ccc(/C=[NH+]\[C@@H]2C[C@@H](C)CC[C@@H]2C)c(OC)c1 ZINC000104151920 185912943 /nfs/dbraw/zinc/91/29/43/185912943.db2.gz JUWCYMHHKXRRGP-VJAPHWAVSA-N 1 2 275.392 3.947 40 30 CHEBLO O[C@@H](C=Nc1ccccc1)/C=C/C=[NH+]c1ccccc1 ZINC000299888264 263255057 /nfs/dbraw/zinc/25/50/57/263255057.db2.gz CAIQDCOAVNKXGP-AFZIGXFRSA-N 1 2 264.328 3.709 40 30 CHEBLO Cc1ccc[nH+]c1NC=CC(=O)c1ccc(Cl)cc1 ZINC000032100132 567885567 /nfs/dbraw/zinc/88/55/67/567885567.db2.gz WPKHLLKKINMBHZ-CSKARUKUSA-N 1 2 272.735 3.852 40 30 CHEBLO CC(N=Nc1ccccc1)=C(C)[NH2+]Nc1ccccc1 ZINC000101481692 526387055 /nfs/dbraw/zinc/38/70/55/526387055.db2.gz NZSWAHHZVCLNEC-JTFWXBGUSA-N 1 2 266.348 3.962 40 30 CHEBLO CC1=C(C)C[N@H+](CCc2c[nH]c3ccccc23)[C@@H](C#N)C1 ZINC000031960341 567885623 /nfs/dbraw/zinc/88/56/23/567885623.db2.gz WFYZAGHXYAWVAU-MRXNPFEDSA-N 1 2 279.387 3.645 40 30 CHEBLO CC1=C(C)C[N@@H+](CCc2c[nH]c3ccccc23)[C@@H](C#N)C1 ZINC000031960341 567885624 /nfs/dbraw/zinc/88/56/24/567885624.db2.gz WFYZAGHXYAWVAU-MRXNPFEDSA-N 1 2 279.387 3.645 40 30 CHEBLO O=C(/C=C\[C@H]1[NH2+]C=Cc2ccccc21)c1ccccc1 ZINC000104119751 567916084 /nfs/dbraw/zinc/91/60/84/567916084.db2.gz ZLAKNSZDPIKOFF-QXPKXGMISA-N 1 2 261.324 3.741 40 30 CHEBLO Cc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1 ZINC000409055781 567934214 /nfs/dbraw/zinc/93/42/14/567934214.db2.gz BCFSXWVLXRCUCZ-OUKQBFOZSA-N 1 2 280.371 3.870 40 30 CHEBLO C=CCNc1c2ccccc2[nH+]c2c1C(=O)CC(C)(C)C2 ZINC000003153961 567163361 /nfs/dbraw/zinc/16/33/61/567163361.db2.gz OVSSQUSCCSNERS-UHFFFAOYSA-N 1 2 280.371 3.988 40 30 CHEBLO C=CCn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000000814086 567930736 /nfs/dbraw/zinc/93/07/36/567930736.db2.gz BZMBVNMNCUWJIP-UHFFFAOYSA-N 1 2 263.344 3.834 40 30 CHEBLO FC(F)Oc1ccc(/[NH+]=C2\SC[C@@H]3CCCCN23)cc1 ZINC000102607234 567915473 /nfs/dbraw/zinc/91/54/73/567915473.db2.gz XFWMSFHUQYHVCQ-KFZGLNKMSA-N 1 2 298.358 3.877 40 30 CHEBLO Cc1ccc[nH+]c1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000408998699 567933848 /nfs/dbraw/zinc/93/38/48/567933848.db2.gz NSSNIYXGXILHDK-HNNXBMFYSA-N 1 2 278.355 3.833 40 30 CHEBLO FC(F)Oc1ccc(/[NH+]=C2\SC[C@H]3CCCCN23)cc1 ZINC000102607230 185782637 /nfs/dbraw/zinc/78/26/37/185782637.db2.gz XFWMSFHUQYHVCQ-YOEHMKRZSA-N 1 2 298.358 3.877 40 30 CHEBLO CCCCCCCCCC[C@@H](O)Cn1cc[nH+]c1 ZINC000001767740 566974828 /nfs/dbraw/zinc/97/48/28/566974828.db2.gz SKNZZTSZTZWNQQ-OAHLLOKOSA-N 1 2 252.402 3.775 40 30 CHEBLO C=CCNC(=S)Nc1ccc2cc3ccccc3[nH+]c2c1 ZINC000409189996 567934608 /nfs/dbraw/zinc/93/46/08/567934608.db2.gz PMHBUGQKVFKJJO-UHFFFAOYSA-N 1 2 293.395 3.860 40 30 CHEBLO Cc1ccc[nH+]c1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000408998702 567933860 /nfs/dbraw/zinc/93/38/60/567933860.db2.gz NSSNIYXGXILHDK-OAHLLOKOSA-N 1 2 278.355 3.833 40 30 CHEBLO FC(F)Oc1ccc(/[NH+]=C2/SC[C@H]3CCCCN23)cc1 ZINC000017747637 230371885 /nfs/dbraw/zinc/37/18/85/230371885.db2.gz XFWMSFHUQYHVCQ-HKOCCSETSA-N 1 2 298.358 3.877 40 30 CHEBLO COc1cccc(/C=[NH+]/[C@@H]2C[C@H](C)CC[C@@H]2C)c1OC ZINC000104151908 567916195 /nfs/dbraw/zinc/91/61/95/567916195.db2.gz XXXJHVHXDDWMTC-FXDZAZPASA-N 1 2 275.392 3.947 40 30 CHEBLO COc1ccc(/C=[NH+]\[C@@H]2C[C@H](C)CC[C@@H]2C)c(OC)c1 ZINC000104151914 567916281 /nfs/dbraw/zinc/91/62/81/567916281.db2.gz JUWCYMHHKXRRGP-JSGKOMLCSA-N 1 2 275.392 3.947 40 30 CHEBLO CCCn1c2cc(C)c(C)cc2[nH+]c1CCCC#N ZINC000225295586 567952980 /nfs/dbraw/zinc/95/29/80/567952980.db2.gz KLBBYOMISWPGOI-UHFFFAOYSA-N 1 2 255.365 3.909 40 30 CHEBLO C[C@@H]1[C@@H](C#N)C[N@@H+]1C(c1ccccc1)c1ccccc1 ZINC000034148163 567046223 /nfs/dbraw/zinc/04/62/23/567046223.db2.gz FWCNLDUDKXUUDF-PBHICJAKSA-N 1 2 262.356 3.620 40 30 CHEBLO C[C@@H]1[C@@H](C#N)C[N@H+]1C(c1ccccc1)c1ccccc1 ZINC000034148163 567046231 /nfs/dbraw/zinc/04/62/31/567046231.db2.gz FWCNLDUDKXUUDF-PBHICJAKSA-N 1 2 262.356 3.620 40 30 CHEBLO CN(C)/C=[NH+]/c1cc(Cl)c(Cl)cc1Cl ZINC000001569051 567838006 /nfs/dbraw/zinc/83/80/06/567838006.db2.gz MXQYUCOAWYQQEB-WLRTZDKTSA-N 1 2 251.544 3.868 40 30 CHEBLO CC[C@H]1/C(=N\O)C[C@@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000100492698 567913331 /nfs/dbraw/zinc/91/33/31/567913331.db2.gz RJPIWROLZXALRW-RQVSISSISA-N 1 2 274.320 3.505 40 30 CHEBLO O=C(C=CNc1cc[nH+]cc1)c1ccc(Cl)cc1 ZINC000032100130 567885637 /nfs/dbraw/zinc/88/56/37/567885637.db2.gz QLMWXHUQMKKRPB-JXMROGBWSA-N 1 2 258.708 3.544 40 30 CHEBLO C[NH+]1C=CC(=C/C=C2\C=CC(=O)C(C(C)(C)C)=C2)C=C1 ZINC000014982346 567869790 /nfs/dbraw/zinc/86/97/90/567869790.db2.gz PNRLDHBQABKNSE-GIDUJCDVSA-N 1 2 267.372 3.923 40 30 CHEBLO CCCC/[NH+]=C(\c1ccc(O)cc1)c1ccc(OC)cc1O ZINC000104265796 567916633 /nfs/dbraw/zinc/91/66/33/567916633.db2.gz NYIZUIYLUUGKOB-VHEBQXMUSA-N 1 2 299.370 3.744 40 30 CHEBLO CC(=CC(=O)c1ccc(C)o1)Nc1ccc([NH+](C)C)cc1 ZINC000409361630 567935198 /nfs/dbraw/zinc/93/51/98/567935198.db2.gz QSPCLPVABWFPLK-VAWYXSNFSA-N 1 2 284.359 3.853 40 30 CHEBLO C[N+](C)(C)c1ccc(C2=C(O)c3ccccc3C2=O)cc1 ZINC000005401040 170094815 /nfs/dbraw/zinc/09/48/15/170094815.db2.gz XIZHIDZQCNQOBT-UHFFFAOYSA-O 1 2 280.347 3.506 40 30 CHEBLO Cc1[nH]c2ccc(N=Cc3ccc([N+](=O)[O-])cc3)cc2[nH+]1 ZINC000013233487 567865725 /nfs/dbraw/zinc/86/57/25/567865725.db2.gz SISZEMOICFTYPM-CXUHLZMHSA-N 1 2 280.287 3.530 40 30 CHEBLO O=C(/C=C\[C@@H]1[NH2+]C=Cc2ccccc21)c1ccccc1 ZINC000104119758 567916015 /nfs/dbraw/zinc/91/60/15/567916015.db2.gz ZLAKNSZDPIKOFF-MQNTZWLQSA-N 1 2 261.324 3.741 40 30 CHEBLO CC(Cc1[nH]c2ccccc2[nH+]1)N=Nc1ccccc1 ZINC000012523755 517308947 /nfs/dbraw/zinc/30/89/47/517308947.db2.gz DARNXGRWSCNBCJ-XDHOZWIPSA-N 1 2 264.332 3.593 40 30 CHEBLO CC[C@H]1/C(=N\O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000004892907 529187779 /nfs/dbraw/zinc/18/77/79/529187779.db2.gz RJPIWROLZXALRW-MFRWYCERSA-N 1 2 274.320 3.505 40 30 CHEBLO CC1=C(C)C[N@H+](CCc2c[nH]c3ccccc23)[C@H](C#N)C1 ZINC000031960345 567885542 /nfs/dbraw/zinc/88/55/42/567885542.db2.gz WFYZAGHXYAWVAU-INIZCTEOSA-N 1 2 279.387 3.645 40 30 CHEBLO CC1=C(C)C[N@@H+](CCc2c[nH]c3ccccc23)[C@H](C#N)C1 ZINC000031960345 567885544 /nfs/dbraw/zinc/88/55/44/567885544.db2.gz WFYZAGHXYAWVAU-INIZCTEOSA-N 1 2 279.387 3.645 40 30 CHEBLO COc1cccc(/C=[NH+]/[C@@H]2C[C@@H](C)CC[C@@H]2C)c1OC ZINC000017003621 570226349 /nfs/dbraw/zinc/22/63/49/570226349.db2.gz XXXJHVHXDDWMTC-YQCHFAAASA-N 1 2 275.392 3.947 40 30 CHEBLO Oc1ccc(-n2cccc2/C=[NH+]/Cc2ccccc2)cc1 ZINC000409016321 570275688 /nfs/dbraw/zinc/27/56/88/570275688.db2.gz RERSGKKELZTNKR-XMHGGMMESA-N 1 2 276.339 3.802 40 30 CHEBLO COc1cccc(/C=[NH+]\[C@@H]2C[C@@H](C)CC[C@@H]2C)c1OC ZINC000104151911 567916212 /nfs/dbraw/zinc/91/62/12/567916212.db2.gz XXXJHVHXDDWMTC-HPHCMBEUSA-N 1 2 275.392 3.947 40 30 CHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccco2)cc1 ZINC000408857976 567933170 /nfs/dbraw/zinc/93/31/70/567933170.db2.gz OJTUPUVXTKSLIL-QGOAFFKASA-N 1 2 279.343 3.887 40 30 CHEBLO Clc1ccc2c(NN=Cc3ccco3)cc[nH+]c2c1 ZINC000005331433 170086303 /nfs/dbraw/zinc/08/63/03/170086303.db2.gz MVLHZXLSZSBFEE-RQZCQDPDSA-N 1 2 271.707 3.927 40 30 CHEBLO Cc1[nH]c2ccc(N=Cc3cccc([N+](=O)[O-])c3)cc2[nH+]1 ZINC000101633554 567914987 /nfs/dbraw/zinc/91/49/87/567914987.db2.gz YTBMZCSVRHPJMP-CXUHLZMHSA-N 1 2 280.287 3.530 40 30 CHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2cccnc2)cc1 ZINC000059104273 567956112 /nfs/dbraw/zinc/95/61/12/567956112.db2.gz WGNAUYMWJQLFSS-XSFVSMFZSA-N 1 2 290.370 3.689 40 30 CHEBLO Cc1cc(C)c(C#N)c(SCc2cn3ccccc3[nH+]2)n1 ZINC000001920847 566973707 /nfs/dbraw/zinc/97/37/07/566973707.db2.gz UZKLRKGZLPDIIO-UHFFFAOYSA-N 1 2 294.383 3.510 40 30 CHEBLO CC(N=Nc1ccccc1)=C(C)[NH2+]Nc1ccccc1 ZINC000017285277 567875426 /nfs/dbraw/zinc/87/54/26/567875426.db2.gz NZSWAHHZVCLNEC-SIJTWYJSSA-N 1 2 266.348 3.962 40 30 CHEBLO N#CCC[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000025952743 567905990 /nfs/dbraw/zinc/90/59/90/567905990.db2.gz MPOVCDFGYVNNNK-UHFFFAOYSA-N 1 2 250.345 3.602 40 30 CHEBLO COc1ccc(/C=[NH+]/[C@@H]2C[C@@H](C)CC[C@@H]2C)c(OC)c1 ZINC000017003631 570226370 /nfs/dbraw/zinc/22/63/70/570226370.db2.gz JUWCYMHHKXRRGP-PQVZIXGASA-N 1 2 275.392 3.947 40 30 CHEBLO Cc1cc[nH+]c(NC=CC(=O)c2ccc(Cl)cc2)c1 ZINC000032100135 171696881 /nfs/dbraw/zinc/69/68/81/171696881.db2.gz OEDJJXCAUVUASZ-VQHVLOKHSA-N 1 2 272.735 3.852 40 30 CHEBLO C=CCc1c(C)[nH+]c(C)nc1Nc1cc(C)ccc1OC ZINC000040556504 174330858 /nfs/dbraw/zinc/33/08/58/174330858.db2.gz DJQHWRVERSEHOH-UHFFFAOYSA-N 1 2 283.375 3.883 40 30 CHEBLO O[C@@H](C=Nc1ccccc1)/C=C\C=[NH+]c1ccccc1 ZINC000299888265 263254991 /nfs/dbraw/zinc/25/49/91/263254991.db2.gz CAIQDCOAVNKXGP-BDYDTGOTSA-N 1 2 264.328 3.709 40 30 CHEBLO