smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c2nc3ccccc3n2c(NCCCn2cc[nH+]c2)c2c1CCCC2 ZINC000047163506 205143029 /nfs/dbraw/zinc/14/30/29/205143029.db2.gz QOSYJZXWLKZDKJ-UHFFFAOYSA-N 1 2 370.460 3.937 10 30 FHEELO COc1cccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c1OC ZINC000019771339 263376419 /nfs/dbraw/zinc/37/64/19/263376419.db2.gz DGRXTLONKAMYOY-HMAPJEAMSA-N 1 2 373.884 3.509 10 30 FHEELO CCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(C)cc2)c(O)c1 ZINC000095938547 263429701 /nfs/dbraw/zinc/42/97/01/263429701.db2.gz YFKJWWZHAJLYHA-MOSHPQCFSA-N 1 2 356.495 3.867 10 30 FHEELO CC(=O)CSc1nc2c(c(-c3ccccc3Cl)c1C#N)C[N@H+](C)CC2 ZINC000040570062 205073202 /nfs/dbraw/zinc/07/32/02/205073202.db2.gz NOERDWJYBSPYBW-UHFFFAOYSA-N 1 2 371.893 3.943 10 30 FHEELO CC(=O)CSc1nc2c(c(-c3ccccc3Cl)c1C#N)C[N@@H+](C)CC2 ZINC000040570062 205073205 /nfs/dbraw/zinc/07/32/05/205073205.db2.gz NOERDWJYBSPYBW-UHFFFAOYSA-N 1 2 371.893 3.943 10 30 FHEELO C[C@@H]1CCC[C@@H]1NC(=O)N1CCC2(C[C@@H]2[N@H+](C)Cc2nccs2)CC1 ZINC000328627477 524321640 /nfs/dbraw/zinc/32/16/40/524321640.db2.gz GGYARMHVMOVTPI-PMPSAXMXSA-N 1 2 362.543 3.532 10 30 FHEELO C[C@@H]1CCC[C@@H]1NC(=O)N1CCC2(C[C@@H]2[N@@H+](C)Cc2nccs2)CC1 ZINC000328627477 524321646 /nfs/dbraw/zinc/32/16/46/524321646.db2.gz GGYARMHVMOVTPI-PMPSAXMXSA-N 1 2 362.543 3.532 10 30 FHEELO O=[N+]([O-])c1cc(C=[NH+]Nc2nncc3ccccc32)ccc1N1CCCC1 ZINC000005689524 204221066 /nfs/dbraw/zinc/22/10/66/204221066.db2.gz NUNKRXIDYDCIAS-UDWIEESQSA-N 1 2 362.393 3.584 10 30 FHEELO COc1ccc(C(=O)c2c(/C=C\[NH+](C)C)oc3cc(C#N)c(C#N)cc32)cc1 ZINC000096837501 205882150 /nfs/dbraw/zinc/88/21/50/205882150.db2.gz SLNKRQWZOPBABY-HJWRWDBZSA-N 1 2 371.396 3.948 10 30 FHEELO Cc1ccc(C(=O)ONC(=[NH2+])CSc2nc3ccccc3s2)cc1 ZINC000020366767 526237409 /nfs/dbraw/zinc/23/74/09/526237409.db2.gz NRCDCGOKTKEHNH-UHFFFAOYSA-N 1 2 357.460 3.826 10 30 FHEELO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000032509634 132374382 /nfs/dbraw/zinc/37/43/82/132374382.db2.gz MCTZFKHMZRPJCH-UHFFFAOYSA-N 1 2 362.842 3.504 10 30 FHEELO CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000033723028 521372918 /nfs/dbraw/zinc/37/29/18/521372918.db2.gz AGYGOUJHDNRCMS-HMAPJEAMSA-N 1 2 361.449 3.551 10 30 FHEELO COc1ccc(CO/[NH+]=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1F ZINC000032957851 524109276 /nfs/dbraw/zinc/10/92/76/524109276.db2.gz MAAHAVCBIMPFNC-CIAFOILYSA-N 1 2 373.384 3.893 10 30 FHEELO COc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)cc1 ZINC000102448467 209236229 /nfs/dbraw/zinc/23/62/29/209236229.db2.gz NZMLRIIZDIXPHY-XTQSDGFTSA-N 1 2 363.461 3.852 10 30 FHEELO COC(=O)c1sc2nc(-c3ccccc3)nc(/[NH+]=C/N(C)C)c2c1C ZINC000005921892 207123953 /nfs/dbraw/zinc/12/39/53/207123953.db2.gz SZKKAZOPGHFKKZ-VXLYETTFSA-N 1 2 354.435 3.675 10 30 FHEELO C#CCN(C[C@@H]1CCCO1)C(=O)Nc1cccc(Oc2cc[nH+]cc2)c1 ZINC000075610626 571201224 /nfs/dbraw/zinc/20/12/24/571201224.db2.gz CMQIWBUHOXPOFF-IBGZPJMESA-N 1 2 351.406 3.520 10 30 FHEELO [NH2+]=C1NC(=Nc2nc3ccc(Br)cc3s2)c2ccccc21 ZINC000040802614 208269888 /nfs/dbraw/zinc/26/98/88/208269888.db2.gz HPUMQLXIAUCHPM-UHFFFAOYSA-N 1 2 357.236 3.856 10 30 FHEELO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccn1)O2 ZINC000041511709 208285238 /nfs/dbraw/zinc/28/52/38/208285238.db2.gz TZGLLNXSUUPFCB-VCRXTVNUSA-N 1 2 350.418 3.778 10 30 FHEELO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccn1)O2 ZINC000041511709 208285244 /nfs/dbraw/zinc/28/52/44/208285244.db2.gz TZGLLNXSUUPFCB-VCRXTVNUSA-N 1 2 350.418 3.778 10 30 FHEELO CC(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)C[N@H+](C)CC2 ZINC000040570036 208256850 /nfs/dbraw/zinc/25/68/50/208256850.db2.gz AWPSTCMGTRIPCP-UHFFFAOYSA-N 1 2 371.893 3.943 10 30 FHEELO CC(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)C[N@@H+](C)CC2 ZINC000040570036 208256855 /nfs/dbraw/zinc/25/68/55/208256855.db2.gz AWPSTCMGTRIPCP-UHFFFAOYSA-N 1 2 371.893 3.943 10 30 FHEELO CCOc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000002289037 210389125 /nfs/dbraw/zinc/38/91/25/210389125.db2.gz PDFFMUWVLQHPCK-XTQSDGFTSA-N 1 2 363.461 3.996 10 30 FHEELO CN(C)c1ccc(N[C@H]2CCCN(C(=O)Nc3ccsc3)CC2)c[nH+]1 ZINC000328656511 571326278 /nfs/dbraw/zinc/32/62/78/571326278.db2.gz ZJKOVBDCZXPCDJ-AWEZNQCLSA-N 1 2 359.499 3.721 10 30 FHEELO Cc1nc(C)c(Cn2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)s1 ZINC000077407379 210068710 /nfs/dbraw/zinc/06/87/10/210068710.db2.gz JURZWNHTYNSPCA-UHFFFAOYSA-N 1 2 351.475 3.794 10 30 FHEELO Cc1cccc2[nH+]c(CNC(=O)[C@H]3C[C@@]34CCOc3ccc(F)cc34)cn21 ZINC000328604415 571323895 /nfs/dbraw/zinc/32/38/95/571323895.db2.gz JPULCSUKWSFBAZ-DYESRHJHSA-N 1 2 365.408 3.979 10 30 FHEELO Cc1ccn2cc(CNC(=O)[C@H]3C[C@@]34CCOc3ccc(F)cc34)[nH+]c2c1 ZINC000328605430 571323917 /nfs/dbraw/zinc/32/39/17/571323917.db2.gz NPECFXPHRZXEII-DYESRHJHSA-N 1 2 365.408 3.979 10 30 FHEELO C=C(Br)Cn1c(CCCCCNC(C)=O)[nH+]c2ccccc21 ZINC000035146596 210170246 /nfs/dbraw/zinc/17/02/46/210170246.db2.gz MMCXLVAQUIKZOM-UHFFFAOYSA-N 1 2 364.287 3.794 10 30 FHEELO C=CCc1ccc(OCCn2c(CCCO)[nH+]c3ccccc32)c(OC)c1 ZINC000040225307 210045238 /nfs/dbraw/zinc/04/52/38/210045238.db2.gz NFVMFAOCJXCZLI-UHFFFAOYSA-N 1 2 366.461 3.777 10 30 FHEELO COc1ccc(/C=N\CCC/[NH+]=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000105115427 523458754 /nfs/dbraw/zinc/45/87/54/523458754.db2.gz CVQUKSXLPMUVED-VMTNTFKOSA-N 1 2 370.449 3.649 10 30 FHEELO CN(C)c1ccc(N[C@@H]2CCCN(C(=O)Nc3ccsc3)CC2)c[nH+]1 ZINC000328656513 571326229 /nfs/dbraw/zinc/32/62/29/571326229.db2.gz ZJKOVBDCZXPCDJ-CQSZACIVSA-N 1 2 359.499 3.721 10 30 FHEELO C=CCc1cc(C[NH2+]Cc2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C ZINC000055414300 519132390 /nfs/dbraw/zinc/13/23/90/519132390.db2.gz JSCPRYVBGSKTCQ-UHFFFAOYSA-N 1 2 363.461 3.729 10 30 FHEELO Cc1ccncc1NC(=O)N(C)C[C@@H]1C[C@H](F)C[N@@H+]1Cc1cccs1 ZINC000328643561 571325742 /nfs/dbraw/zinc/32/57/42/571325742.db2.gz RKNHKNSVAZGOPW-GJZGRUSLSA-N 1 2 362.474 3.541 10 30 FHEELO Cc1ccncc1NC(=O)N(C)C[C@@H]1C[C@H](F)C[N@H+]1Cc1cccs1 ZINC000328643561 571325743 /nfs/dbraw/zinc/32/57/43/571325743.db2.gz RKNHKNSVAZGOPW-GJZGRUSLSA-N 1 2 362.474 3.541 10 30 FHEELO COc1cc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc(OC)c1OC ZINC000101991000 222288039 /nfs/dbraw/zinc/28/80/39/222288039.db2.gz DGOUDDQBNXEFPP-KHPPLWFESA-N 1 2 356.422 3.587 10 30 FHEELO C#CCN(C[C@H]1CCCO1)C(=O)Nc1cccc(Oc2cc[nH+]cc2)c1 ZINC000075610628 571201231 /nfs/dbraw/zinc/20/12/31/571201231.db2.gz CMQIWBUHOXPOFF-LJQANCHMSA-N 1 2 351.406 3.520 10 30 FHEELO C=CCN(Cc1[nH+]ccn1Cc1ccc(F)c(F)c1)C(=O)c1ccco1 ZINC000006723929 263346667 /nfs/dbraw/zinc/34/66/67/263346667.db2.gz JAHNTXOEOUUUMW-UHFFFAOYSA-N 1 2 357.360 3.631 10 30 FHEELO CC1CC[NH+](CN2c3ccccc3/C(=N\c3ccccc3F)C2=O)CC1 ZINC000103833615 222344383 /nfs/dbraw/zinc/34/43/83/222344383.db2.gz QYZZKCICOJZINM-BSYVCWPDSA-N 1 2 351.425 3.983 10 30 FHEELO Cc1ccccc1CSc1nnc(N[NH+]=Cc2ccc(N(C)C)cc2)[nH]1 ZINC000005936138 525187100 /nfs/dbraw/zinc/18/71/00/525187100.db2.gz LERUEHTVIQXQGZ-UDWIEESQSA-N 1 2 366.494 3.917 10 30 FHEELO N/[NH+]=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1 ZINC000003885840 570570061 /nfs/dbraw/zinc/57/00/61/570570061.db2.gz NDOOCJACSVVAFT-WKOSEXDDSA-N 1 2 352.265 3.701 10 30 FHEELO CN(C)c1ccc(C=[NH+]Nc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1 ZINC000033958435 522135695 /nfs/dbraw/zinc/13/56/95/522135695.db2.gz ZGSKHJYQECWTGV-XSFVSMFZSA-N 1 2 353.426 3.707 10 30 FHEELO C[C@@H]1CCC[C@@H]1NC(=O)N1CCC2(C[C@H]2[N@H+](C)Cc2nccs2)CC1 ZINC000328627476 524322718 /nfs/dbraw/zinc/32/27/18/524322718.db2.gz GGYARMHVMOVTPI-OWCLPIDISA-N 1 2 362.543 3.532 10 30 FHEELO C[C@@H]1CCC[C@@H]1NC(=O)N1CCC2(C[C@H]2[N@@H+](C)Cc2nccs2)CC1 ZINC000328627476 524322728 /nfs/dbraw/zinc/32/27/28/524322728.db2.gz GGYARMHVMOVTPI-OWCLPIDISA-N 1 2 362.543 3.532 10 30 FHEELO CCOc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000022078777 263385366 /nfs/dbraw/zinc/38/53/66/263385366.db2.gz AAECBESBZOPERM-JCMHNJIXSA-N 1 2 357.885 3.890 10 30 FHEELO N#Cc1cccc(NC(=O)N2CCC(CCOc3cc[nH+]cc3)CC2)c1 ZINC000065181138 570818125 /nfs/dbraw/zinc/81/81/25/570818125.db2.gz GMPKOMLMYHUYBS-UHFFFAOYSA-N 1 2 350.422 3.666 10 30 FHEELO COc1ccc(/C=N/CCC/[NH+]=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000018085869 523438006 /nfs/dbraw/zinc/43/80/06/523438006.db2.gz CVQUKSXLPMUVED-HOFJZWJUSA-N 1 2 370.449 3.649 10 30 FHEELO