smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1CCN(C2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)CC1 ZINC000012303514 520574876 /nfs/dbraw/zinc/57/48/76/520574876.db2.gz MVAFDTZIJRVZPT-UHFFFAOYSA-N 0 3 442.516 2.705 10 0 IFAEHN COc1ccc2ccccc2c1CN1CCC(n2cc(C(=O)N3CCOCC3)nn2)CC1 ZINC000012129652 525650502 /nfs/dbraw/zinc/65/05/02/525650502.db2.gz KECGEEZMHHUOEK-UHFFFAOYSA-N 0 3 435.528 2.749 10 0 IFAEHN Cc1oc(-c2ccc(C(=O)NCCN(C)C)cc2)nc1CS(=O)(=O)c1ccccc1 ZINC000008593007 562952571 /nfs/dbraw/zinc/95/25/71/562952571.db2.gz OJDHLOSGXLKPOH-UHFFFAOYSA-N 0 3 427.526 2.915 10 0 IFAEHN C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1 ZINC000040394321 563100381 /nfs/dbraw/zinc/10/03/81/563100381.db2.gz IYRJQVYDXHALDE-AWEZNQCLSA-N 0 3 445.445 2.785 10 0 IFAEHN Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCCN1CCN(C)CC1 ZINC000064820202 568966960 /nfs/dbraw/zinc/96/69/60/568966960.db2.gz YJUJLJTZIPZZHT-UHFFFAOYSA-N 0 3 427.368 2.841 10 0 IFAEHN Cc1nc2n(c(=O)c1CCN1CCC(c3c4ccc(F)cc4o[n+]3[O-])CC1)CCCC2 ZINC000077312924 569293551 /nfs/dbraw/zinc/29/35/51/569293551.db2.gz FPKJDGJFFARVMR-UHFFFAOYSA-N 0 3 426.492 2.829 10 0 in-vitro IFAEHN COc1ccnc(N2CCN(C3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)CC2)n1 ZINC000024974204 132225585 /nfs/dbraw/zinc/22/55/85/132225585.db2.gz QBPJCPMOYGAXLW-UHFFFAOYSA-N 0 3 436.482 2.686 10 0 IFAEHN CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CNCCCN2CCCC2=O)CC1 ZINC000012281367 519594482 /nfs/dbraw/zinc/59/44/82/519594482.db2.gz FGEGTLIWACULQN-UHFFFAOYSA-N 0 3 443.979 2.659 10 0 IFAEHN CC(=O)Nc1cccc(N2C[C@@H](C(=O)NC3CCN(Cc4ccccc4)CC3)CC2=O)c1 ZINC000021657429 519741224 /nfs/dbraw/zinc/74/12/24/519741224.db2.gz HUDGJHHERXRYEY-FQEVSTJZSA-N 0 3 434.540 2.779 10 0 IFAEHN Cc1cc(C(=O)N2CCC(Oc3cccc(CN4CCCN(C)CC4)c3)CC2)n(C)n1 ZINC000020773811 526239948 /nfs/dbraw/zinc/23/99/48/526239948.db2.gz FHANCULFTVJKRA-UHFFFAOYSA-N 0 3 425.577 2.550 10 0 IFAEHN N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F ZINC000045254609 563127027 /nfs/dbraw/zinc/12/70/27/563127027.db2.gz GICQAJPKFGUIDE-WBMJQRKESA-N 0 3 432.406 2.568 10 0 IFAEHN O=C(NCC1CCN(Cc2ccccc2F)CC1)c1noc2ncnc(N3CCCC3)c12 ZINC000020993755 527611236 /nfs/dbraw/zinc/61/12/36/527611236.db2.gz CTYLQFMBQLBHME-UHFFFAOYSA-N 0 3 438.507 2.999 10 0 IFAEHN Cc1ccc(C)c(CN2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCCN(C)CC2)c1 ZINC000019148593 556707076 /nfs/dbraw/zinc/70/70/76/556707076.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 0 3 441.645 2.936 10 0 IFAEHN CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CCCC[C@H]3C)cc2)c(=O)c1=O ZINC000033272617 569584641 /nfs/dbraw/zinc/58/46/41/569584641.db2.gz LPIMRSRHBSQLBR-LJQANCHMSA-N 0 3 448.567 2.836 10 0 IFAEHN Cc1cccn2c(CNCCSc3nc[nH]n3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000012302992 525467321 /nfs/dbraw/zinc/46/73/21/525467321.db2.gz MTUIULYEUMVBJD-UHFFFAOYSA-N 0 3 449.584 2.957 10 0 IFAEHN CN(C(=O)CCn1cnc2ccccc2c1=O)[C@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000023430666 557092217 /nfs/dbraw/zinc/09/22/17/557092217.db2.gz CPKDOGBEIFVGSA-NRFANRHFSA-N 0 3 430.552 2.877 10 0 IFAEHN O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(C/C=C/I)c1ccccc1 ZINC000013826344 563010600 /nfs/dbraw/zinc/01/06/00/563010600.db2.gz MMUQVFDMUDOFSH-GEPRDBCISA-N 0 3 427.282 2.850 10 0 IFAEHN O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1 ZINC000013826342 563010638 /nfs/dbraw/zinc/01/06/38/563010638.db2.gz MMUQVFDMUDOFSH-HKFPUOSXSA-N 0 3 427.282 2.850 10 0 IFAEHN CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2 ZINC000011980634 556383546 /nfs/dbraw/zinc/38/35/46/556383546.db2.gz NNHJJINNOVDHRT-NRFANRHFSA-N 0 3 427.574 2.736 10 0 IFAEHN Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NC(C)C)c2)cc1C ZINC000033275443 569584605 /nfs/dbraw/zinc/58/46/05/569584605.db2.gz OJVLHYCEEVMWDQ-UHFFFAOYSA-N 0 3 444.601 2.960 10 0 IFAEHN CCc1ccc(CN(C)Cc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)cc1 ZINC000020541831 523920361 /nfs/dbraw/zinc/92/03/61/523920361.db2.gz HDPHOHHHZVXYSO-DEOSSOPVSA-N 0 3 441.616 2.877 10 0 IFAEHN CN(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034917003 555930898 /nfs/dbraw/zinc/93/08/98/555930898.db2.gz XYCPJLGXJIYTNP-LBPRGKRZSA-N 0 3 425.373 2.751 10 0 IFAEHN CN1CCN(CCCn2cc(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)CC1 ZINC000028388134 563054282 /nfs/dbraw/zinc/05/42/82/563054282.db2.gz LSIQMRZYPCMSMW-UHFFFAOYSA-N 0 3 443.551 2.758 10 0 IFAEHN N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000015721913 568811933 /nfs/dbraw/zinc/81/19/33/568811933.db2.gz RXOAVNPNUYMDPP-GOTSBHOMSA-N 0 3 427.508 2.799 10 0 IFAEHN CC(=O)N1CC[C@@H](CC(=O)OC(C)(C)C)[C@@H](CCN2CCN(c3ccccn3)CC2)C1 ZINC000020462844 291340327 /nfs/dbraw/zinc/34/03/27/291340327.db2.gz GWSSAIICMVDIOZ-SFTDATJTSA-N 0 3 430.593 2.810 10 0 IFAEHN COc1ccccc1-c1cn2c(n1)CO[C@@H](CNCc1ccc(S(C)(=O)=O)cc1)C2 ZINC000096296298 291347518 /nfs/dbraw/zinc/34/75/18/291347518.db2.gz VFRFLRZNBSOWAM-KRWDZBQOSA-N 0 3 427.526 2.651 10 0 IFAEHN CN(C)CCNC(=O)[C@@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034917001 555930935 /nfs/dbraw/zinc/93/09/35/555930935.db2.gz XYCPJLGXJIYTNP-GFCCVEGCSA-N 0 3 425.373 2.751 10 0 IFAEHN CCCCN(Cc1ccccc1)C(=O)c1ccc(N2CCNCC2)c(NS(C)(=O)=O)c1 ZINC000033034229 556716402 /nfs/dbraw/zinc/71/64/02/556716402.db2.gz DCTYKKCUHCTKPK-UHFFFAOYSA-N 0 3 444.601 2.910 10 0 IFAEHN Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2 ZINC000043172197 563119180 /nfs/dbraw/zinc/11/91/80/563119180.db2.gz WFQOETMVYMINSA-UHFFFAOYSA-N 0 3 432.572 2.529 10 0 IFAEHN CCCN1CCN(CCNC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)CC1 ZINC000064872568 568978102 /nfs/dbraw/zinc/97/81/02/568978102.db2.gz XUXDERSLYRALSV-UHFFFAOYSA-N 0 3 436.604 2.504 10 0 IFAEHN CCC[C@]1(C2CCN(C(=O)C3=CCCC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O ZINC000015070573 569964924 /nfs/dbraw/zinc/96/49/24/569964924.db2.gz LJYGHHULSKRWIP-HYBUGGRVSA-N 0 3 430.593 2.910 10 0 IFAEHN CCOC(=O)c1noc2nc(C)nc(NCCCN3CCN(Cc4ccccc4)CC3)c12 ZINC000021539114 521607400 /nfs/dbraw/zinc/60/74/00/521607400.db2.gz DGDAGMYUCUYMLA-UHFFFAOYSA-N 0 3 438.532 2.723 10 0 IFAEHN O=C(CCC(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)c1ccc(F)cc1 ZINC000012052336 556392714 /nfs/dbraw/zinc/39/27/14/556392714.db2.gz UVDBGPUCNQDRPX-UHFFFAOYSA-N 0 3 429.536 2.770 10 0 IFAEHN CCOC(CN(CCc1ccccc1)C(=O)Cc1ccccc1NC(=O)[C@H](C)N)OCC ZINC000261507171 568735000 /nfs/dbraw/zinc/73/50/00/568735000.db2.gz GEOYRUJMAQVCTI-IBGZPJMESA-N 0 3 441.572 2.985 10 0 IFAEHN CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc3ccccc3[nH]c1=O)CC2 ZINC000019113275 568741875 /nfs/dbraw/zinc/74/18/75/568741875.db2.gz KHRIUBBKYPDUBQ-UHFFFAOYSA-N 0 3 445.523 2.742 10 0 IFAEHN CN(C)c1cnnc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)c1 ZINC000224314691 568917822 /nfs/dbraw/zinc/91/78/22/568917822.db2.gz KRHMQIHUKUOIBY-UHFFFAOYSA-N 0 3 439.541 2.846 10 0 IFAEHN CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CCCC[C@@H]3C)cc2)c(=O)c1=O ZINC000033272616 569584614 /nfs/dbraw/zinc/58/46/14/569584614.db2.gz LPIMRSRHBSQLBR-IBGZPJMESA-N 0 3 448.567 2.836 10 0 IFAEHN FC(F)(F)c1ccc(CN2CCC(N3CCN(c4ncnc5nc[nH]c54)CC3)CC2)cn1 ZINC000024974209 132225637 /nfs/dbraw/zinc/22/56/37/132225637.db2.gz YMDZFUCMCHPWQR-UHFFFAOYSA-N 0 3 446.481 2.553 10 0 IFAEHN CC(=O)Nc1cccc(N2C[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)CC2=O)c1 ZINC000021657431 519741113 /nfs/dbraw/zinc/74/11/13/519741113.db2.gz HUDGJHHERXRYEY-HXUWFJFHSA-N 0 3 434.540 2.779 10 0 IFAEHN CCc1ccc(CN(C)Cc2ccc(OC)c(OC[C@H](O)CN3CCN(C)CC3)c2)cc1 ZINC000020541836 523920002 /nfs/dbraw/zinc/92/00/02/523920002.db2.gz HDPHOHHHZVXYSO-XMMPIXPASA-N 0 3 441.616 2.877 10 0 IFAEHN O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1[O-] ZINC000016678033 563020916 /nfs/dbraw/zinc/02/09/16/563020916.db2.gz BMKINZUHKYLSKI-DQEYMECFSA-N 0 3 435.524 2.972 10 0 investigational IFAEHN CN(Cc1ccsc1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012163909 523483727 /nfs/dbraw/zinc/48/37/27/523483727.db2.gz QABGCVXMOUDNCO-UHFFFAOYSA-N 0 3 442.629 2.911 10 0 IFAEHN CN(C(=O)CCn1cnc2ccccc2c1=O)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000023430661 557092127 /nfs/dbraw/zinc/09/21/27/557092127.db2.gz CPKDOGBEIFVGSA-OAQYLSRUSA-N 0 3 430.552 2.877 10 0 IFAEHN O=C(C[S@](=O)Cc1ccco1)NCCCCOc1cc(CN2CCCCC2)ccn1 ZINC000077291745 568785234 /nfs/dbraw/zinc/78/52/34/568785234.db2.gz OXNROJCVYGRYJB-PMERELPUSA-N 0 3 433.574 2.885 10 0 in-vitro IFAEHN CC1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2N2CC[NH2+]CC2)CC1 ZINC000021664290 520988559 /nfs/dbraw/zinc/98/85/59/520988559.db2.gz BGORMHXGBPYEFF-UHFFFAOYSA-N 0 3 442.585 2.769 10 0 IFAEHN O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CCN(Cc2ccccc2)CC1 ZINC000033249997 556556823 /nfs/dbraw/zinc/55/68/23/556556823.db2.gz TWVGEATXBNBRKU-UHFFFAOYSA-N 0 3 426.542 2.760 10 0 IFAEHN O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1 ZINC000013603574 562997054 /nfs/dbraw/zinc/99/70/54/562997054.db2.gz MMUQVFDMUDOFSH-UCPUOCAQSA-N 0 3 427.282 2.850 10 0 IFAEHN CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N1CCN(C3CCCCC3)CC1)C2 ZINC000023353728 521664649 /nfs/dbraw/zinc/66/46/49/521664649.db2.gz WWIUWCVEGGDBAD-OAQYLSRUSA-N 0 3 443.636 2.573 10 0 IFAEHN CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H](NCc1ccc3c(c1)OCO3)C2 ZINC000014531196 523613140 /nfs/dbraw/zinc/61/31/40/523613140.db2.gz PJUQGWBXEXFYFR-GOSISDBHSA-N 0 3 433.512 2.604 10 0 IFAEHN Cc1cc(C(=O)N2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)no1 ZINC000012468509 526239448 /nfs/dbraw/zinc/23/94/48/526239448.db2.gz WFTHTFSJRYVFQN-UHFFFAOYSA-N 0 3 434.924 2.611 10 0 IFAEHN O[C@@H](Cn1ccc(C(F)(F)F)n1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1 ZINC000004276660 527664564 /nfs/dbraw/zinc/66/45/64/527664564.db2.gz ULXNXRAQDGHOKO-GFCCVEGCSA-N 0 3 438.376 2.648 10 0 IFAEHN COC(=O)CC[C@H]1CN(Cc2c[nH]nc2-c2ccc(OC)cc2)CC[C@H]1N1CCOCC1 ZINC000011784968 556352877 /nfs/dbraw/zinc/35/28/77/556352877.db2.gz RFOVIPHZDPEDNC-SIKLNZKXSA-N 0 3 442.560 2.561 10 0 IFAEHN CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2 ZINC000011980628 556383464 /nfs/dbraw/zinc/38/34/64/556383464.db2.gz NNHJJINNOVDHRT-OAQYLSRUSA-N 0 3 427.574 2.736 10 0 IFAEHN CCN1CCC(N2C[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)OC)CC1 ZINC000011816168 556658221 /nfs/dbraw/zinc/65/82/21/556658221.db2.gz ZIBUIORNDSFJEV-AEFFLSMTSA-N 0 3 427.467 2.535 10 0 IFAEHN CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc31)C(=N)N2 ZINC000000537989 562918110 /nfs/dbraw/zinc/91/81/10/562918110.db2.gz CVEGTZWWWRJCFK-UHFFFAOYSA-N 0 3 436.537 2.848 10 0 investigational IFAEHN CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)c(I)c2)no1 ZINC000095553828 563181137 /nfs/dbraw/zinc/18/11/37/563181137.db2.gz YPXZZYNMDMMWTQ-UHFFFAOYSA-N 0 3 443.285 2.913 10 0 IFAEHN O=C(C[S@@](=O)Cc1ccco1)NCCCCOc1cc(CN2CCCCC2)ccn1 ZINC000077291747 568785218 /nfs/dbraw/zinc/78/52/18/568785218.db2.gz OXNROJCVYGRYJB-SSEXGKCCSA-N 0 3 433.574 2.885 10 0 in-vitro IFAEHN