smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(CNC2(c3ccc(OC)cc3)CC2)cc1Cn1ccnc1 ZINC000012117038 204372373 /nfs/dbraw/zinc/37/23/73/204372373.db2.gz AENRFUXJWCKBEM-UHFFFAOYSA-N 0 3 377.488 4.118 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000057175517 205155143 /nfs/dbraw/zinc/15/51/43/205155143.db2.gz BUBZKCSFTWMVFK-UHFFFAOYSA-N 0 3 379.548 4.061 40 10 GICBHN CN(C)c1ccc(CN(CCCn2ccnc2)Cc2ccc(F)c(F)c2)cc1 ZINC000013991169 570868227 /nfs/dbraw/zinc/86/82/27/570868227.db2.gz WJSGKYXSNSZZKN-UHFFFAOYSA-N 0 3 384.474 4.320 40 10 GICBHN Cc1c(CN(C)Cc2ccccc2N2CCOCC2)ccc(N2CCCC2)c1C ZINC000019715816 571037822 /nfs/dbraw/zinc/03/78/22/571037822.db2.gz CRBJDNBLSNCMIS-UHFFFAOYSA-N 0 3 393.575 4.372 40 10 GICBHN COc1ccccc1C1(O)CCN(Cc2ccc(N3CCCC3)c(C)c2)CC1 ZINC000012328211 204398637 /nfs/dbraw/zinc/39/86/37/204398637.db2.gz FFDXFWANUMRQLK-UHFFFAOYSA-N 0 3 380.532 4.087 40 10 GICBHN C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc([O-])c(C[NH2+]CCc3ccc(O)cc3)cc1OC2(C)C ZINC000257290568 206173683 /nfs/dbraw/zinc/17/36/83/206173683.db2.gz QDLJNUSFJGODJE-OFSQETHSSA-N 0 3 397.515 4.457 40 10 GICBHN Cc1ccc([C@H]2[C@H]([NH2+]Cc3cc(C)ccc3[O-])CCCN2C(=O)C2CC2)s1 ZINC000019133627 207104627 /nfs/dbraw/zinc/10/46/27/207104627.db2.gz VLWPDYWHGCJLGO-WIYYLYMNSA-N 0 3 384.545 4.302 40 10 GICBHN COc1ccccc1C1(NCc2ccc(N3CCOCC3)c(F)c2)CCCC1 ZINC000012328359 570643696 /nfs/dbraw/zinc/64/36/96/570643696.db2.gz VMIDBPGORNIVNN-UHFFFAOYSA-N 0 3 384.495 4.230 40 10 GICBHN CC(=O)NC1(c2ccc(F)cc2)CC[NH+](Cc2cc(C(C)C)ccc2[O-])CC1 ZINC000012344835 570645154 /nfs/dbraw/zinc/64/51/54/570645154.db2.gz LOUWQIIPJYQYQM-UHFFFAOYSA-N 0 3 384.495 4.282 40 10 GICBHN COc1ccccc1-n1c(C)cc(CN(CCN(C)C)Cc2cccnc2)c1C ZINC000019567585 207135640 /nfs/dbraw/zinc/13/56/40/207135640.db2.gz JDYFIBKBTMTKKB-UHFFFAOYSA-N 0 3 392.547 4.062 40 10 GICBHN Cc1cc(CN(CCN(C)C)Cc2cccnc2)c(C)n1-c1ccccc1F ZINC000019567577 207137250 /nfs/dbraw/zinc/13/72/50/207137250.db2.gz RIIWAUHVJFVNRD-UHFFFAOYSA-N 0 3 380.511 4.192 40 10 GICBHN CN(C)c1ccc(CN2CCC(n3c4cc(Cl)ccc4oc3=O)CC2)cc1 ZINC000012143885 570615219 /nfs/dbraw/zinc/61/52/19/570615219.db2.gz AJLMUOGJOKULRI-UHFFFAOYSA-N 0 3 385.895 4.151 40 10 GICBHN O=c1oc2ccccc2n1C1CCN(Cc2ccc(N3CCCC3)cc2)CC1 ZINC000012143883 570615244 /nfs/dbraw/zinc/61/52/44/570615244.db2.gz CYMVQCIDMILCLA-UHFFFAOYSA-N 0 3 377.488 4.032 40 10 GICBHN Cc1cnc(-c2nc(C3CC[NH+](Cc4cc(C(C)C)ccc4[O-])CC3)no2)cn1 ZINC000012187359 570621420 /nfs/dbraw/zinc/62/14/20/570621420.db2.gz YAMQNWNEMJMKPJ-UHFFFAOYSA-N 0 3 393.491 4.044 40 10 GICBHN CN(C)c1ccc(CN(CCCn2ccnc2)Cc2cc(F)cc(F)c2)cc1 ZINC000043277735 570626280 /nfs/dbraw/zinc/62/62/80/570626280.db2.gz NYLCKXYAAPOCQQ-UHFFFAOYSA-N 0 3 384.474 4.320 40 10 GICBHN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000013670350 526680891 /nfs/dbraw/zinc/68/08/91/526680891.db2.gz SZMARPWJDNOETG-UHFFFAOYSA-N 0 3 377.532 4.203 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000225248105 570559489 /nfs/dbraw/zinc/55/94/89/570559489.db2.gz SJBSKPYCSHXXFU-UHFFFAOYSA-N 0 3 397.538 4.200 40 10 GICBHN C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc([O-])c(C[NH2+]Cc3ccc(CO)cc3)cc1OC2(C)C ZINC000257231407 212007485 /nfs/dbraw/zinc/00/74/85/212007485.db2.gz GGOHCORYGHIVKB-OFSQETHSSA-N 0 3 397.515 4.202 40 10 GICBHN COc1ccccc1C1(O)CCN(Cc2ccc(N3CCCC3)c(C)c2C)CC1 ZINC000019577302 210267755 /nfs/dbraw/zinc/26/77/55/210267755.db2.gz XGDLPBWBTAHZSF-UHFFFAOYSA-N 0 3 394.559 4.396 40 10 GICBHN CCN(CC)CCOC(=O)c1ccc(NN=C2C=C(NC(C)=O)C=CC2=O)cc1 ZINC000004769352 570404633 /nfs/dbraw/zinc/40/46/33/570404633.db2.gz MASHXKWLPWHOKQ-WCWDXBQESA-N 0 3 398.463 4.265 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)c2ccc(CN3CCCCC3)cc2)cc1 ZINC000223661238 570477578 /nfs/dbraw/zinc/47/75/78/570477578.db2.gz HQVKDYGQYJIROW-UHFFFAOYSA-N 0 3 379.548 4.449 40 10 GICBHN CCN(CC)CCOC(=O)c1ccc(NN=C2C=C(NC(C)=O)C=CC2=O)cc1 ZINC000104345676 570301513 /nfs/dbraw/zinc/30/15/13/570301513.db2.gz MASHXKWLPWHOKQ-VHXPQNKSSA-N 0 3 398.463 4.265 40 10 GICBHN COc1ccc(CN(Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c([O-])c1 ZINC000036740535 570569150 /nfs/dbraw/zinc/56/91/50/570569150.db2.gz SOPMXGITNUNKHO-UHFFFAOYSA-N 0 3 383.536 4.107 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 ZINC000224202231 570503371 /nfs/dbraw/zinc/50/33/71/570503371.db2.gz LAMWKKSSVBOSEM-NRFANRHFSA-N 0 3 397.538 4.200 40 10 GICBHN COc1ccc(CNC2(c3ccccc3F)CCCC2)cc1CN1CCOCC1 ZINC000012292853 570633710 /nfs/dbraw/zinc/63/37/10/570633710.db2.gz WEZQBAXDRHSCDW-UHFFFAOYSA-N 0 3 398.522 4.226 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 ZINC000224202174 570503426 /nfs/dbraw/zinc/50/34/26/570503426.db2.gz LAMWKKSSVBOSEM-OAQYLSRUSA-N 0 3 397.538 4.200 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 ZINC000225780542 570616767 /nfs/dbraw/zinc/61/67/67/570616767.db2.gz QOUFHMKLJOMOIE-UHFFFAOYSA-N 0 3 393.575 4.370 40 10 GICBHN COc1ccc(C2(NCc3ccc(N4CCOCC4)cc3OC)CCCC2)cc1 ZINC000012292848 570633741 /nfs/dbraw/zinc/63/37/41/570633741.db2.gz PFLPOVWHNRNUID-UHFFFAOYSA-N 0 3 396.531 4.100 40 10 GICBHN COc1ccc(C2(NCc3ccc(OC)c(Cn4nc(C)cc4C)c3)CC2)cc1 ZINC000012238649 221171494 /nfs/dbraw/zinc/17/14/94/221171494.db2.gz FHIIXWRPPDMBHF-UHFFFAOYSA-N 0 3 391.515 4.344 40 10 GICBHN CC1CCN(Cc2ccc(C(=O)NCc3ccc(N4CCCC4)cc3)cc2)CC1 ZINC000030756122 570495267 /nfs/dbraw/zinc/49/52/67/570495267.db2.gz NJASLSXQQMIFBW-UHFFFAOYSA-N 0 3 391.559 4.449 40 10 GICBHN Cc1cc(N2CCCC2)c(C)cc1CN(C)Cc1ccccc1N1CCOCC1 ZINC000019715742 571037963 /nfs/dbraw/zinc/03/79/63/571037963.db2.gz LJRBNPBMFXXABV-UHFFFAOYSA-N 0 3 393.575 4.372 40 10 GICBHN CN(C)CCNC(=O)c1cccc2nc3c4ccccc4c4ccccc4c3nc21 ZINC000005808525 570457468 /nfs/dbraw/zinc/45/74/68/570457468.db2.gz ZWBMWGCHEXXUPK-UHFFFAOYSA-N 0 3 394.478 4.381 40 10 GICBHN Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccncc1 ZINC000409107478 231162770 /nfs/dbraw/zinc/16/27/70/231162770.db2.gz VZSXVRHDXGGPNJ-YBFXNURJSA-N 0 3 392.846 4.240 40 10 GICBHN CCN(CC)c1ccc(CNC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1 ZINC000224165626 570501861 /nfs/dbraw/zinc/50/18/61/570501861.db2.gz HZKAYAZLHHVLPN-UHFFFAOYSA-N 0 3 393.575 4.370 40 10 GICBHN