smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[P+](CCCC)(CCCC)N(C)c1ccccc1 ZINC000004352557 181100930 /nfs/dbraw/zinc/10/09/30/181100930.db2.gz QLRYBIPDEHMXHT-UHFFFAOYSA-N 1 0 308.470 6.456 10 30 DKEERO CCCCN(CCCCCCCCCCC#N)c1cc[nH+]cc1 ZINC000005309098 181228492 /nfs/dbraw/zinc/22/84/92/181228492.db2.gz SJGIMAFPEJVZEC-UHFFFAOYSA-N 1 0 315.505 5.723 10 30 DKEERO O=C1C=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=C1 ZINC000005600863 181262365 /nfs/dbraw/zinc/26/23/65/181262365.db2.gz BSQYVBPZXIHZNN-VTWIIDCKSA-N 1 0 301.349 5.558 10 30 DKEERO CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 ZINC000008214735 717106990 /nfs/dbraw/zinc/10/69/90/717106990.db2.gz VVZBFOKBSDGVGZ-UHFFFAOYSA-N 1 0 318.569 6.574 10 30 in-man DKEERO C=CC[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000020874202 518950688 /nfs/dbraw/zinc/95/06/88/518950688.db2.gz RCOIOAZEJAHFHD-UHFFFAOYSA-N 1 0 317.432 5.003 10 30 DKEERO CCCC[P+](CCCC)(CCCC)Cc1csc(C)n1 ZINC000022067209 182307757 /nfs/dbraw/zinc/30/77/57/182307757.db2.gz YDWYNGOYDUVRIF-UHFFFAOYSA-N 1 0 314.499 6.369 10 30 in-vitro DKEERO CCC[N+](/C=C\C(=O)c1ccc(Cl)cc1)(CCC)CCC ZINC000033373990 717121110 /nfs/dbraw/zinc/12/11/10/717121110.db2.gz FZPFGIBJMPRRNE-PTNGSMBKSA-N 1 0 308.873 5.083 10 30 DKEERO CCCCCCCCCC[NH+]=c1ccn(CCCCC)cc1 ZINC000042920932 183318054 /nfs/dbraw/zinc/31/80/54/183318054.db2.gz NWDNZZODWYWOGZ-UHFFFAOYSA-N 1 0 304.522 5.720 10 30 DKEERO CCCCCCCCC[NH+]=c1ccn(CCCCCC)cc1 ZINC000042963473 183324476 /nfs/dbraw/zinc/32/44/76/183324476.db2.gz NTVRYVJMYCBYTQ-UHFFFAOYSA-N 1 0 304.522 5.720 10 30 DKEERO CCCCCCCCCn1ccc(=[NH+]CCCCCC)cc1 ZINC000042966122 183324566 /nfs/dbraw/zinc/32/45/66/183324566.db2.gz JRABKUNRPIGAGM-UHFFFAOYSA-N 1 0 304.522 5.720 10 30 DKEERO CCCCCCCCn1ccc(=[NH+]CCCCCCC)cc1 ZINC000042989583 183326439 /nfs/dbraw/zinc/32/64/39/183326439.db2.gz KRSDWGUHMPGTPA-UHFFFAOYSA-N 1 0 304.522 5.720 10 30 DKEERO CCCCCCCC[NH+]=c1ccn(CCCCCCC)cc1 ZINC000042989702 183326285 /nfs/dbraw/zinc/32/62/85/183326285.db2.gz QWMLGFWOLVZUCX-UHFFFAOYSA-N 1 0 304.522 5.720 10 30 DKEERO CC(C)(C)c1cc(-c2ccc(C#N)cc2)cc(C(C)(C)C)[s+]1 ZINC000048524281 563923838 /nfs/dbraw/zinc/92/38/38/563923838.db2.gz BAETTZLROCCXCH-UHFFFAOYSA-N 1 0 310.486 6.163 10 30 DKEERO CCCCCCC[C@H]([NH2+]CC)c1ccc(Br)cc1 ZINC000059284921 184136507 /nfs/dbraw/zinc/13/65/07/184136507.db2.gz BJQQKTMTLXMPLQ-INIZCTEOSA-N 1 0 312.295 5.460 10 30 DKEERO CCCCCCC[C@@H]([NH2+]CC)c1ccc(Br)cc1 ZINC000059284925 184136596 /nfs/dbraw/zinc/13/65/96/184136596.db2.gz BJQQKTMTLXMPLQ-MRXNPFEDSA-N 1 0 312.295 5.460 10 30 DKEERO CCCCCCCOc1c(Cl)cc(Cl)cc1C[NH2+]C ZINC000059300121 184136915 /nfs/dbraw/zinc/13/69/15/184136915.db2.gz GVPLIZZULWUFIW-UHFFFAOYSA-N 1 0 304.261 5.062 10 30 DKEERO C[N+](CC#Cc1ccccc1)(C1CCCCC1)C1CCCCC1 ZINC000059383584 717131434 /nfs/dbraw/zinc/13/14/34/717131434.db2.gz JWYTZOLSCVFYQU-UHFFFAOYSA-N 1 0 310.505 5.150 10 30 DKEERO CCCCCCCCCCCC[C@@H](c1ccccc1)[N+](C)(C)C ZINC000059691950 717131427 /nfs/dbraw/zinc/13/14/27/717131427.db2.gz ZHCJHQVMGJHKTE-QFIPXVFZSA-N 1 0 318.569 6.745 10 30 DKEERO CCCCCCCCCCCC[C@H](c1ccccc1)[N+](C)(C)C ZINC000059691952 717131541 /nfs/dbraw/zinc/13/15/41/717131541.db2.gz ZHCJHQVMGJHKTE-JOCHJYFZSA-N 1 0 318.569 6.745 10 30 DKEERO CCCCCCCCCC[C@H](O)C[N+](C)(C)Cc1ccccc1 ZINC000060034395 717131803 /nfs/dbraw/zinc/13/18/03/717131803.db2.gz SWBZKCQBZWYHTK-NRFANRHFSA-N 1 0 320.541 5.155 10 30 DKEERO CCCCCCCCCC[C@@H](O)C[N+](C)(C)Cc1ccccc1 ZINC000060034397 717132103 /nfs/dbraw/zinc/13/21/03/717132103.db2.gz SWBZKCQBZWYHTK-OAQYLSRUSA-N 1 0 320.541 5.155 10 30 DKEERO [NH2+]=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCCCC1 ZINC000062988622 184264847 /nfs/dbraw/zinc/26/48/47/184264847.db2.gz NTJFNWMGYHSWNF-UHFFFAOYSA-N 1 0 305.636 5.216 10 30 DKEERO CCC[P+](CCC)(CCC)Cc1c(Cl)cccc1Cl ZINC000071789885 184841922 /nfs/dbraw/zinc/84/19/22/184841922.db2.gz HYVMQPAGIBUCIE-UHFFFAOYSA-N 1 0 320.264 6.741 10 30 DKEERO CCCCO[C@]1(CCCC)C=CC(/[NH+]=C\c2ccccc2)=CC1 ZINC000071791722 520846892 /nfs/dbraw/zinc/84/68/92/520846892.db2.gz QEQZIMFOIZKHQM-QUPCICMCSA-N 1 0 311.469 5.695 10 30 DKEERO CCCCO[C@@]1(CCCC)C=CC(/[NH+]=C\c2ccccc2)=CC1 ZINC000071791723 520830837 /nfs/dbraw/zinc/83/08/37/520830837.db2.gz QEQZIMFOIZKHQM-UEBMVEOSSA-N 1 0 311.469 5.695 10 30 DKEERO CCCC[N+](CCCC)(CCCC)CC(=O)c1ccccc1 ZINC000090557227 717138353 /nfs/dbraw/zinc/13/83/53/717138353.db2.gz OZEKHMXFLICARJ-UHFFFAOYSA-N 1 0 304.498 5.086 10 30 DKEERO CCCCCCCCCCCCc1ccc(C[N+](C)(C)C)cc1 ZINC000095851570 717140199 /nfs/dbraw/zinc/14/01/99/717140199.db2.gz QBHPUAZVNMMJCX-UHFFFAOYSA-N 1 0 318.569 6.356 10 30 DKEERO CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)C ZINC000100049782 717142275 /nfs/dbraw/zinc/14/22/75/717142275.db2.gz QYWVQMLYIXYLRE-SEYXRHQNSA-N 1 0 310.590 6.730 10 30 DKEERO CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC[NH+](C)C ZINC000100061334 193794024 /nfs/dbraw/zinc/79/40/24/193794024.db2.gz RNUXBIOHMJWNLI-WOJBJXKFSA-N 1 0 311.554 5.797 10 30 DKEERO CCCCCCC[NH2+]Cc1c(OCCC)ccc2ccccc21 ZINC000100126248 563546230 /nfs/dbraw/zinc/54/62/30/563546230.db2.gz DRNDQXNJYPQANC-UHFFFAOYSA-N 1 0 313.485 5.689 10 30 DKEERO CCCCCCC[NH2+]Cc1c(OC(C)C)ccc2ccccc21 ZINC000100126266 256560493 /nfs/dbraw/zinc/56/04/93/256560493.db2.gz JNWSKXIYAQZXGC-UHFFFAOYSA-N 1 0 313.485 5.687 10 30 DKEERO C/[NH+]=C1/CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000100272001 257121546 /nfs/dbraw/zinc/12/15/46/257121546.db2.gz MGBVAZJASCWJGJ-SJKAGUJJSA-N 1 0 304.220 5.338 10 30 DKEERO C/[NH+]=C1/CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000100272005 257121064 /nfs/dbraw/zinc/12/10/64/257121064.db2.gz MGBVAZJASCWJGJ-AQNJYJFJSA-N 1 0 304.220 5.338 10 30 DKEERO O=C1C=CC=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100482503 256563322 /nfs/dbraw/zinc/56/33/22/256563322.db2.gz JXHFGNGOTPNMRT-VTWIIDCKSA-N 1 0 301.349 5.558 10 30 DKEERO O=C1C=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=C1 ZINC000100488642 193800676 /nfs/dbraw/zinc/80/06/76/193800676.db2.gz BSQYVBPZXIHZNN-BKEKRWCUSA-N 1 0 301.349 5.558 10 30 DKEERO CCCCCCC[NH2+]Cc1cc(Cl)c(OCC)c(Cl)c1 ZINC000102554226 256572302 /nfs/dbraw/zinc/57/23/02/256572302.db2.gz XVAVKELJLMQTMS-UHFFFAOYSA-N 1 0 318.288 5.452 10 30 DKEERO CCCCCCCC[NH2+]Cc1ccc(-c2ccccc2Cl)o1 ZINC000102556331 563559591 /nfs/dbraw/zinc/55/95/91/563559591.db2.gz JGSMWNZSTPNTLX-UHFFFAOYSA-N 1 0 319.876 6.050 10 30 DKEERO CCCCCCC[NH2+]Cc1ccc(-c2ccccc2Cl)o1 ZINC000102556371 563559386 /nfs/dbraw/zinc/55/93/86/563559386.db2.gz BNFMVMIZTIJHEI-UHFFFAOYSA-N 1 0 305.849 5.660 10 30 DKEERO CCCCCCCC[NH2+]Cc1cn(C(C)C)c2ccccc12 ZINC000103577709 563561084 /nfs/dbraw/zinc/56/10/84/563561084.db2.gz SZCFQRQDPGHWFZ-UHFFFAOYSA-N 1 0 300.490 5.672 10 30 DKEERO CCCCCCCC[NH2+]Cc1cn(CCC)c2ccccc12 ZINC000103577776 563561086 /nfs/dbraw/zinc/56/10/86/563561086.db2.gz QUGYKOKFSQEEBQ-UHFFFAOYSA-N 1 0 300.490 5.501 10 30 DKEERO CCCCCCC[NH2+]Cc1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000103959684 563561737 /nfs/dbraw/zinc/56/17/37/563561737.db2.gz SAUAQLWOMJXSKE-UHFFFAOYSA-N 1 0 319.876 5.968 10 30 DKEERO CCCCCCCC[NH2+]Cc1ccc(OCCC)c(Cl)c1 ZINC000104464334 563564477 /nfs/dbraw/zinc/56/44/77/563564477.db2.gz IFEJWNHRSQXNSD-UHFFFAOYSA-N 1 0 311.897 5.579 10 30 DKEERO CCCCCCC[NH2+]Cc1cc(Cl)c(OC)c(Cl)c1 ZINC000104465738 563564433 /nfs/dbraw/zinc/56/44/33/563564433.db2.gz CPBBVPRMNRJXPE-UHFFFAOYSA-N 1 0 304.261 5.062 10 30 DKEERO CCCCCCCC[NH2+]Cc1cc(Cl)c(OC)c(Cl)c1 ZINC000104465797 563564804 /nfs/dbraw/zinc/56/48/04/563564804.db2.gz FDHMSPUFUYAIJT-UHFFFAOYSA-N 1 0 318.288 5.452 10 30 DKEERO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCCC ZINC000104466039 563564947 /nfs/dbraw/zinc/56/49/47/563564947.db2.gz NYIHUCGGBMBAIH-UHFFFAOYSA-N 1 0 311.897 5.579 10 30 DKEERO CCCCCCCC[NH2+]Cc1ccc(OCCC)c(OCC)c1 ZINC000104468514 563564894 /nfs/dbraw/zinc/56/48/94/563564894.db2.gz BNZUEUZELMZQLX-UHFFFAOYSA-N 1 0 321.505 5.324 10 30 DKEERO CCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)C ZINC000111893399 717148519 /nfs/dbraw/zinc/14/85/19/717148519.db2.gz OCJOIFHALFZTMB-IBGZPJMESA-N 1 0 300.551 5.145 10 30 DKEERO CCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)C ZINC000111893403 717148794 /nfs/dbraw/zinc/14/87/94/717148794.db2.gz OCJOIFHALFZTMB-LJQANCHMSA-N 1 0 300.551 5.145 10 30 DKEERO CCCCCCCC[N+](CCC)(CCC)Cc1ccccc1 ZINC000136845002 717150446 /nfs/dbraw/zinc/15/04/46/717150446.db2.gz YLCMJTBKNBDBAO-UHFFFAOYSA-N 1 0 304.542 6.184 10 30 DKEERO CCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1 ZINC000205128357 717159267 /nfs/dbraw/zinc/15/92/67/717159267.db2.gz FJWBBCFNQZARCH-UHFFFAOYSA-N 1 0 322.532 6.323 10 30 DKEERO CC(C)[NH+](CC[C@H](C#N)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000584594742 337373846 /nfs/dbraw/zinc/37/38/46/337373846.db2.gz WZNRFXMVOWEMOF-GOSISDBHSA-N 1 0 300.490 5.100 10 30 DKEERO CC(C)[NH+](CC[C@@H](C#N)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000584594746 337373821 /nfs/dbraw/zinc/37/38/21/337373821.db2.gz WZNRFXMVOWEMOF-SFHVURJKSA-N 1 0 300.490 5.100 10 30 DKEERO CC[NH+](CC)CCC/C(C)=N/c1cc(OC)cc2ccccc21 ZINC000584620515 337373292 /nfs/dbraw/zinc/37/32/92/337373292.db2.gz GVPBPKZUVLUAPX-LTGZKZEYSA-N 1 0 312.457 5.063 10 30 DKEERO CC[NH+](CC)CCC/C(C)=N/c1cc2ccccc2c(OC)c1 ZINC000584626081 337375970 /nfs/dbraw/zinc/37/59/70/337375970.db2.gz LODNRJUQULDDPY-LTGZKZEYSA-N 1 0 312.457 5.063 10 30 DKEERO