smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-c2c(C)[nH+]c3ccccc3c2N)nc2c3ccccc3nc(C)c12 ZINC000000990239 219349621 /nfs/dbraw/zinc/34/96/21/219349621.db2.gz HNAUTBFNKNNXKT-UHFFFAOYSA-N 1 0 364.452 5.506 40 5 FKBBRO CCC[NH+](CCC)C[C@H](O)c1cccc2c3ccccc3c(Cl)cc21 ZINC000001555710 570501918 /nfs/dbraw/zinc/50/19/18/570501918.db2.gz JIBLDPJGPINIML-QFIPXVFZSA-N 1 0 355.909 5.802 40 5 FKBBRO CC/C(=C(\CC)c1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OC)cc1 ZINC000001571055 570501778 /nfs/dbraw/zinc/50/17/78/570501778.db2.gz BYJWKDLOMIBQHJ-VHXPQNKSSA-N 1 0 368.541 5.511 40 5 FKBBRO CC/C(=C(/CC)c1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OC)cc1 ZINC000001571056 570501844 /nfs/dbraw/zinc/50/18/44/570501844.db2.gz BYJWKDLOMIBQHJ-WCWDXBQESA-N 1 0 368.541 5.511 40 5 FKBBRO CC[NH+](CC)Cc1cc2[nH]c3c(cnc4cc(Cl)ccc34)c2cc1OC ZINC000001571821 570501663 /nfs/dbraw/zinc/50/16/63/570501663.db2.gz LLEAEDYSPVHUEP-UHFFFAOYSA-N 1 0 367.880 5.373 40 5 FKBBRO CCC[NH+](CCC)C[C@@H](O)c1ccc2ccc3ccc(Cl)cc3c2c1 ZINC000001592131 206889326 /nfs/dbraw/zinc/88/93/26/206889326.db2.gz HPUVIGQZMVHBRT-JOCHJYFZSA-N 1 0 355.909 5.802 40 5 FKBBRO C[NH+](C)CCCn1c2c(ccc3ccccc23)c2oc(=O)c3ccccc3c21 ZINC000001625569 210361633 /nfs/dbraw/zinc/36/16/33/210361633.db2.gz RSMAEBFKDMVQPJ-UHFFFAOYSA-N 1 0 370.452 5.006 40 5 in-vitro FKBBRO Cc1c(CC=C(c2ccccc2)c2ccccc2)cccc1C[N+](C)(C)C ZINC000001662374 570504187 /nfs/dbraw/zinc/50/41/87/570504187.db2.gz LALOESYBDVBJAI-UHFFFAOYSA-N 1 0 356.533 5.876 40 5 FKBBRO CC(C)[NH+](CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1)C(C)C ZINC000001676205 570504469 /nfs/dbraw/zinc/50/44/69/570504469.db2.gz VQPFZENULFYSJS-UHFFFAOYSA-N 1 0 353.893 5.948 40 5 FKBBRO CCCC[NH+](CCCC)CCC(=O)c1ccc2c(ccc3ccccc32)c1 ZINC000001682022 204017162 /nfs/dbraw/zinc/01/71/62/204017162.db2.gz XPLILSRCNDJUDH-UHFFFAOYSA-N 1 0 361.529 6.468 40 5 FKBBRO O=Cc1cc2ccccc2c[n+]1-c1ccc2ccc3cccc4ccc1c2c34 ZINC000001682963 210365679 /nfs/dbraw/zinc/36/56/79/210365679.db2.gz HIGKXVDNVCWCTJ-UHFFFAOYSA-N 1 0 358.420 5.826 40 5 FKBBRO O=C(C[NH+]1CCCCC1)Nc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001726383 210367156 /nfs/dbraw/zinc/36/71/56/210367156.db2.gz RIHRDOQCULCXCI-UHFFFAOYSA-N 1 0 368.480 5.571 40 5 FKBBRO CCCC[NH2+]CC(=O)Nc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001726384 210368193 /nfs/dbraw/zinc/36/81/93/210368193.db2.gz DDBIEUAVUVJSCV-UHFFFAOYSA-N 1 0 356.469 5.474 40 5 FKBBRO O[C@@H](c1cc(-c2ccccc2)nc2c3ccccc3ccc12)[C@H]1CCCC[NH2+]1 ZINC000001729660 204017734 /nfs/dbraw/zinc/01/77/34/204017734.db2.gz QEFWYSWSVVMRHO-RDGATRHJSA-N 1 0 368.480 5.231 40 5 in-vitro FKBBRO O[C@H](c1cc(-c2ccccc2)nc2c3ccccc3ccc12)[C@H]1CCCC[NH2+]1 ZINC000001729661 560184448 /nfs/dbraw/zinc/18/44/48/560184448.db2.gz QEFWYSWSVVMRHO-RCZVLFRGSA-N 1 0 368.480 5.231 40 5 in-vitro FKBBRO O[C@@H](c1cc(-c2ccccc2)nc2c3ccccc3ccc12)[C@@H]1CCCC[NH2+]1 ZINC000001729662 560184430 /nfs/dbraw/zinc/18/44/30/560184430.db2.gz QEFWYSWSVVMRHO-DHLKQENFSA-N 1 0 368.480 5.231 40 5 in-vitro FKBBRO O[C@H](c1cc(-c2ccccc2)nc2c3ccccc3ccc12)[C@@H]1CCCC[NH2+]1 ZINC000001729663 210367714 /nfs/dbraw/zinc/36/77/14/210367714.db2.gz QEFWYSWSVVMRHO-WIOPSUGQSA-N 1 0 368.480 5.231 40 5 in-vitro FKBBRO C[n+]1c2ccccc2c2ccc(N)cc2c1-c1ccc(Cl)cc1Cl ZINC000001743151 210367462 /nfs/dbraw/zinc/36/74/62/210367462.db2.gz CWWIKEKJSOXPJR-UHFFFAOYSA-N 1 0 354.260 5.374 40 5 FKBBRO C[n+]1c2ccccc2c2ccc(N)cc2c1-c1ccc(Cl)c(Cl)c1 ZINC000001743154 204017997 /nfs/dbraw/zinc/01/79/97/204017997.db2.gz XJMPUVHYCBVVNM-UHFFFAOYSA-N 1 0 354.260 5.374 40 5 FKBBRO C[n+]1c2ccccc2c2ccc([N+](=O)[O-])cc2c1-c1cccc2ccccc21 ZINC000001743160 210367301 /nfs/dbraw/zinc/36/73/01/210367301.db2.gz GGXUENXWGBWBSG-UHFFFAOYSA-N 1 0 365.412 5.546 40 5 FKBBRO CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(OCC[N+](C)(C)C)cc1 ZINC000001758542 570506596 /nfs/dbraw/zinc/50/65/96/570506596.db2.gz WTUQWTTWILGWQY-ZEQRLZLVSA-N 1 0 370.557 5.468 40 5 FKBBRO CC[C@@H](c1ccc(OCC[N+](C)(C)C)cc1)[C@H](CC)c1ccc(OC)cc1 ZINC000001758544 570506729 /nfs/dbraw/zinc/50/67/29/570506729.db2.gz WTUQWTTWILGWQY-RPWUZVMVSA-N 1 0 370.557 5.468 40 5 FKBBRO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(OCC[N+](C)(C)C)cc1 ZINC000001758546 570506785 /nfs/dbraw/zinc/50/67/85/570506785.db2.gz WTUQWTTWILGWQY-BJKOFHAPSA-N 1 0 370.557 5.468 40 5 FKBBRO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(OCC[N+](C)(C)C)cc1 ZINC000001758547 219417432 /nfs/dbraw/zinc/41/74/32/219417432.db2.gz WTUQWTTWILGWQY-DNQXCXABSA-N 1 0 370.557 5.468 40 5 FKBBRO CCCC[NH+](CCCC)C[C@H](O)Cc1cc2ccccc2c2ccccc12 ZINC000002022444 210377487 /nfs/dbraw/zinc/37/74/87/210377487.db2.gz VYNRNGBJGPLAGA-JOCHJYFZSA-N 1 0 363.545 5.799 40 5 FKBBRO CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1 ZINC000004025064 570573038 /nfs/dbraw/zinc/57/30/38/570573038.db2.gz FSCUZZBYWCMCOK-CWKRKGSWSA-N 1 0 362.578 5.077 40 5 FKBBRO CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@H](C[N+]3(C)CCCCC3)O2)[C@@H](C)C1 ZINC000004025065 204117920 /nfs/dbraw/zinc/11/79/20/204117920.db2.gz FSCUZZBYWCMCOK-KZKAQZJJSA-N 1 0 362.578 5.077 40 5 FKBBRO CC[NH+](CC)CCSc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000004429914 219575447 /nfs/dbraw/zinc/57/54/47/219575447.db2.gz SYCBXRHCSSYSTA-UHFFFAOYSA-N 1 0 374.937 5.484 40 5 FKBBRO CC[NH+](CC)CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12 ZINC000004522711 204143910 /nfs/dbraw/zinc/14/39/10/204143910.db2.gz FNMJKKXIWWEEBQ-UHFFFAOYSA-N 1 0 374.937 5.130 40 5 FKBBRO CCC[NH+](CCC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 ZINC000004522806 207025697 /nfs/dbraw/zinc/02/56/97/207025697.db2.gz IRPGILDYJDFHOF-UHFFFAOYSA-N 1 0 368.546 5.257 40 5 FKBBRO COc1ccc(-c2c3ccccc3[n+](-c3ccccc3)c3ccccc32)cc1 ZINC000004538819 207026949 /nfs/dbraw/zinc/02/69/49/207026949.db2.gz HZMTZIBKYGHSPK-UHFFFAOYSA-N 1 0 362.452 5.945 40 5 FKBBRO O[C@H](C[N@@H+]1CCC[C@H]2CCCC[C@@H]21)c1cc2ccccc2c2ccccc21 ZINC000004783039 570606513 /nfs/dbraw/zinc/60/65/13/570606513.db2.gz HSYCCRRCCGGXCB-AYCKEJKLSA-N 1 0 359.513 5.681 40 5 FKBBRO O[C@@H](C[N@@H+]1CCC[C@H]2CCCC[C@@H]21)c1cc2ccccc2c2ccccc21 ZINC000004783040 207047649 /nfs/dbraw/zinc/04/76/49/207047649.db2.gz HSYCCRRCCGGXCB-YWWLGCSWSA-N 1 0 359.513 5.681 40 5 FKBBRO C[C@@H](C[C@@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C ZINC000004812368 570911375 /nfs/dbraw/zinc/91/13/75/570911375.db2.gz ORHCJMDTXKANRH-ACIOBRDBSA-N 1 0 374.589 5.391 40 5 FKBBRO C[C@@H](C[C@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C ZINC000004812370 207049751 /nfs/dbraw/zinc/04/97/51/207049751.db2.gz ORHCJMDTXKANRH-PMVMPFDFSA-N 1 0 374.589 5.391 40 5 FKBBRO CC[N+]1(CCOc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCC1 ZINC000005002818 206187462 /nfs/dbraw/zinc/18/74/62/206187462.db2.gz PHETYKFVPUVCOX-UHFFFAOYSA-N 1 0 368.585 5.554 40 5 FKBBRO CC[N+]1(Cc2ccccc2)CC2(CCCCC2)ON2[C@@H]1C[C@H](C)C2(C)C ZINC000005086346 204191020 /nfs/dbraw/zinc/19/10/20/204191020.db2.gz YIMAFVQUBXMTKQ-BODDRMQBSA-N 1 0 357.562 5.118 40 5 FKBBRO C[N+]1(C)N=C(c2ccccc2)C[C@]1(CC(=O)c1ccccc1)c1ccccc1 ZINC000005377587 570625494 /nfs/dbraw/zinc/62/54/94/570625494.db2.gz JTFSCOUKHDOFKX-VWLOTQADSA-N 1 0 369.488 5.039 40 5 FKBBRO C[N+]1(C)N=C(c2ccccc2)C[C@@]1(CC(=O)c1ccccc1)c1ccccc1 ZINC000005377624 210618219 /nfs/dbraw/zinc/61/82/19/210618219.db2.gz JTFSCOUKHDOFKX-RUZDIDTESA-N 1 0 369.488 5.039 40 5 FKBBRO CCCCCCOc1cccc(OCCCC[N+]2(CC)CCCCC2)c1 ZINC000005492412 263341519 /nfs/dbraw/zinc/34/15/19/263341519.db2.gz IPKRAWYZQCWGKO-UHFFFAOYSA-N 1 0 362.578 5.825 40 5 FKBBRO CCCCCCOc1ccc(OCCCC[N+]2(CC)CCCCC2)cc1 ZINC000005492415 204212325 /nfs/dbraw/zinc/21/23/25/204212325.db2.gz ZQAPQVSSNPMIOX-UHFFFAOYSA-N 1 0 362.578 5.825 40 5 FKBBRO C[C@@H](c1ccc(Br)cc1)[N+]1(C)SC(=S)C2=C1CCCC2 ZINC000005527876 570629384 /nfs/dbraw/zinc/62/93/84/570629384.db2.gz QTAXHJNAQOPSCS-FAQQKDIKSA-N 1 0 369.373 5.774 40 5 FKBBRO C[C@H](c1ccc(Br)cc1)[N+]1(C)SC(=S)C2=C1CCCC2 ZINC000005528943 570629460 /nfs/dbraw/zinc/62/94/60/570629460.db2.gz QTAXHJNAQOPSCS-SSJGJQFISA-N 1 0 369.373 5.774 40 5 FKBBRO CCCC[NH+](CCCC)C[C@@H](O)Cc1cc2ccccc2c2ccccc12 ZINC000005973427 204232190 /nfs/dbraw/zinc/23/21/90/204232190.db2.gz VYNRNGBJGPLAGA-QFIPXVFZSA-N 1 0 363.545 5.799 40 5 FKBBRO CCC[NH+](CCC)C[C@H](O)c1ccc2ccc3ccc(Cl)cc3c2c1 ZINC000006380166 570646273 /nfs/dbraw/zinc/64/62/73/570646273.db2.gz HPUVIGQZMVHBRT-QFIPXVFZSA-N 1 0 355.909 5.802 40 5 FKBBRO CCC[NH+](CCC)C[C@@H](O)c1cccc2c3ccccc3c(Cl)cc21 ZINC000006380189 210670379 /nfs/dbraw/zinc/67/03/79/210670379.db2.gz JIBLDPJGPINIML-JOCHJYFZSA-N 1 0 355.909 5.802 40 5 FKBBRO COC(=O)c1cc2cc3c4ccccc4ccc3[n+](-c3ccccc3)c2s1 ZINC000016194082 211157638 /nfs/dbraw/zinc/15/76/38/211157638.db2.gz NHSMNYBMFZHALE-UHFFFAOYSA-N 1 0 370.453 5.271 40 5 FKBBRO CC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@@H](C)C1 ZINC000100741573 209217823 /nfs/dbraw/zinc/21/78/23/209217823.db2.gz FSCUZZBYWCMCOK-IZBOUPIGSA-N 1 0 362.578 5.077 40 5 FKBBRO CC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1 ZINC000100741574 209216971 /nfs/dbraw/zinc/21/69/71/209216971.db2.gz FSCUZZBYWCMCOK-ADHNFCLRSA-N 1 0 362.578 5.077 40 5 FKBBRO CC(C)=CCCC1=CC[C@H]([C@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@@H](C)C1 ZINC000100741575 222250955 /nfs/dbraw/zinc/25/09/55/222250955.db2.gz FSCUZZBYWCMCOK-MALNDZBISA-N 1 0 362.578 5.077 40 5 FKBBRO CC(C)=CCCC1=CC[C@H]([C@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1 ZINC000100741576 209217605 /nfs/dbraw/zinc/21/76/05/209217605.db2.gz FSCUZZBYWCMCOK-LGKPFJOYSA-N 1 0 362.578 5.077 40 5 FKBBRO C[C@H](c1ccc(Br)cc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254441528 571317991 /nfs/dbraw/zinc/31/79/91/571317991.db2.gz QTAXHJNAQOPSCS-ADLMAVQZSA-N 1 0 369.373 5.774 40 5 FKBBRO C[C@@H](c1ccc(Br)cc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254441530 571317998 /nfs/dbraw/zinc/31/79/98/571317998.db2.gz QTAXHJNAQOPSCS-BBATYDOGSA-N 1 0 369.373 5.774 40 5 FKBBRO C[C@@H](c1ccc(Br)cc1)[N@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254441533 571318000 /nfs/dbraw/zinc/31/80/00/571318000.db2.gz QTAXHJNAQOPSCS-VOJFVSQTSA-N 1 0 369.373 5.774 40 5 FKBBRO C[C@H](c1ccc(Br)cc1)[N@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254441536 571318034 /nfs/dbraw/zinc/31/80/34/571318034.db2.gz QTAXHJNAQOPSCS-ZMZPIMSZSA-N 1 0 369.373 5.774 40 5 FKBBRO