smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000056997665 1068019541 /nfs/dbraw/zinc/01/95/41/1068019541.db2.gz FWTSBBYQDNCHRX-UHFFFAOYSA-N 1 1 455.519 -0.619 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000726770679 1069153020 /nfs/dbraw/zinc/15/30/20/1069153020.db2.gz AFSMJIXFSCMCSE-UHFFFAOYSA-N 1 1 450.565 -0.046 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)CC2)cc1 ZINC000729606059 1067949209 /nfs/dbraw/zinc/94/92/09/1067949209.db2.gz GOOBHEYUPACHEZ-UHFFFAOYSA-N 1 1 486.573 -0.180 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)cc1 ZINC000742919744 1068483636 /nfs/dbraw/zinc/48/36/36/1068483636.db2.gz DIIMWYFFLAQLIH-HKUYNNGSSA-N 1 1 464.588 -0.031 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)cc1 ZINC000742919761 1068483800 /nfs/dbraw/zinc/48/38/00/1068483800.db2.gz DIIMWYFFLAQLIH-IEBWSBKVSA-N 1 1 464.588 -0.031 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)cc1 ZINC000742919767 1068484028 /nfs/dbraw/zinc/48/40/28/1068484028.db2.gz DIIMWYFFLAQLIH-MJGOQNOKSA-N 1 1 464.588 -0.031 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)cc1 ZINC000742919775 1068483739 /nfs/dbraw/zinc/48/37/39/1068483739.db2.gz DIIMWYFFLAQLIH-PKOBYXMFSA-N 1 1 464.588 -0.031 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000742920716 1068483900 /nfs/dbraw/zinc/48/39/00/1068483900.db2.gz MUWBHXYRDNBOSY-UHFFFAOYSA-N 1 1 469.546 -0.229 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000742927050 1068484021 /nfs/dbraw/zinc/48/40/21/1068484021.db2.gz FXWOQEANYRGTNX-UHFFFAOYSA-N 1 1 455.519 -0.619 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)C(=O)NC4CC4)CC3)CC2)cc1 ZINC000742939227 1068483775 /nfs/dbraw/zinc/48/37/75/1068483775.db2.gz BTIYCDORAUCHKN-UHFFFAOYSA-N 1 1 458.563 -0.050 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000742940639 1068483845 /nfs/dbraw/zinc/48/38/45/1068483845.db2.gz VZYLWEFKGIJDCS-KRWDZBQOSA-N 1 1 467.592 -0.190 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000742940646 1068483931 /nfs/dbraw/zinc/48/39/31/1068483931.db2.gz VZYLWEFKGIJDCS-QGZVFWFLSA-N 1 1 467.592 -0.190 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000742940820 1068507315 /nfs/dbraw/zinc/50/73/15/1068507315.db2.gz YYTRRTDHYJMQFE-UHFFFAOYSA-N 1 1 496.634 -0.279 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 ZINC000742948116 1068484495 /nfs/dbraw/zinc/48/44/95/1068484495.db2.gz MPIXGRCLTXYFBB-UHFFFAOYSA-N 1 1 454.597 -0.049 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000742948238 1068484000 /nfs/dbraw/zinc/48/40/00/1068484000.db2.gz NWLCFMZAPKAWND-UHFFFAOYSA-N 1 1 488.589 -0.470 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2)cc1 ZINC000743363637 1068484487 /nfs/dbraw/zinc/48/44/87/1068484487.db2.gz UZWVSTXYSIWUBG-UHFFFAOYSA-N 1 1 457.539 -0.642 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCN3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC000746517294 1068509971 /nfs/dbraw/zinc/50/99/71/1068509971.db2.gz OLXCMIKZRPWVPP-UHFFFAOYSA-N 1 1 468.624 -0.306 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCS(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000748092951 1067644444 /nfs/dbraw/zinc/64/44/44/1067644444.db2.gz MTIUMKNQOZJHEM-UHFFFAOYSA-N 1 1 455.581 -0.222 20 10 JBCDMO O=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(Cc3cc4c(cc3O)OCC[NH2+]C4)C[C@@H]21)N1CCOCC1 ZINC001235549238 1069620962 /nfs/dbraw/zinc/62/09/62/1069620962.db2.gz DUZWPHXOARVDHY-DBXWQHBBSA-N 1 1 465.572 -0.032 20 10 JBCDMO O=C([C@H]1CCS(=O)(=O)[C@@H]2CN(Cc3cc4c(cc3O)OCC[NH2+]C4)C[C@@H]21)N1CCOCC1 ZINC001235549243 1069621296 /nfs/dbraw/zinc/62/12/96/1069621296.db2.gz DUZWPHXOARVDHY-WAOWUJCRSA-N 1 1 465.572 -0.032 20 10 JBCDMO O=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(Cc3ccc(N4CC[NH2+]CC4)cc3O)C[C@@H]21)N1CCOCC1 ZINC001235549259 1069621114 /nfs/dbraw/zinc/62/11/14/1069621114.db2.gz FBYYLXZNFPFEAX-KCZVDYSFSA-N 1 1 478.615 -0.104 20 10 JBCDMO O=C([C@H]1CCS(=O)(=O)[C@@H]2CN(Cc3ccc(N4CC[NH2+]CC4)cc3O)C[C@@H]21)N1CCOCC1 ZINC001235549261 1069621081 /nfs/dbraw/zinc/62/10/81/1069621081.db2.gz FBYYLXZNFPFEAX-TUNNFDKTSA-N 1 1 478.615 -0.104 20 10 JBCDMO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1Cc1ccc(N2CC[NH2+]CC2)cc1O)C(=O)NCC(N)=O ZINC001235881389 1069621998 /nfs/dbraw/zinc/62/19/98/1069621998.db2.gz FHZMUMSJFNZNFU-PMACEKPBSA-N 1 1 474.606 -0.101 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@@]3(O)CC[N@@H+](C)C3)CC2)cc1 ZINC001312977195 1070367197 /nfs/dbraw/zinc/36/71/97/1070367197.db2.gz NSHGEFXSBPZNAM-FQEVSTJZSA-N 1 1 455.581 -0.487 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@]3(O)CC[N@@H+](C)C3)CC2)cc1 ZINC001312977196 1070367289 /nfs/dbraw/zinc/36/72/89/1070367289.db2.gz NSHGEFXSBPZNAM-HXUWFJFHSA-N 1 1 455.581 -0.487 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3[C@@H](O)C(=O)N(C)[C@@H]3c3cnn(C)c3)CC2)cc1 ZINC001442472665 1070798322 /nfs/dbraw/zinc/79/83/22/1070798322.db2.gz MJRTXYYWQTYBJV-NJDAHSKKSA-N 1 1 456.547 -0.143 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCOC[C@H]3CNS(C)(=O)=O)CC2)cc1 ZINC001477654282 1068278348 /nfs/dbraw/zinc/27/83/48/1068278348.db2.gz VUOFVSPBWMPWSS-GOSISDBHSA-N 1 1 455.581 -0.223 20 10 JBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCOC[C@@H]3CNS(C)(=O)=O)CC2)cc1 ZINC001477654283 1068279126 /nfs/dbraw/zinc/27/91/26/1068279126.db2.gz VUOFVSPBWMPWSS-SFHVURJKSA-N 1 1 455.581 -0.223 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCC[N@H+]3CC[C@@H](O)C3)CC2)cc1 ZINC001478933697 1068284058 /nfs/dbraw/zinc/28/40/58/1068284058.db2.gz CYLLDPJCSQHMCJ-GOSISDBHSA-N 1 1 455.581 -0.487 20 10 JBCDMO O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)NC[C@@]1(CO)COC[C@@H]2CCC[N@H+]21 ZINC001565044951 1069292520 /nfs/dbraw/zinc/29/25/20/1069292520.db2.gz VZHGXMWWTWMTII-PZJWPPBQSA-N 1 1 452.577 -0.054 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[NH+]3CCC(CO)CC3)CC2)cc1 ZINC001583891634 1069308697 /nfs/dbraw/zinc/30/86/97/1069308697.db2.gz APPCDMOZMJPWDM-UHFFFAOYSA-N 1 1 454.593 -0.033 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H](C)N3CC[NH+](C)CC3)CC2)cc1 ZINC001632291119 1069756162 /nfs/dbraw/zinc/75/61/62/1069756162.db2.gz FCMZPCJJFITQFJ-GOSISDBHSA-N 1 1 453.609 -0.101 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H](C)N3CC[NH+](C)CC3)CC2)cc1 ZINC001632291125 1069755980 /nfs/dbraw/zinc/75/59/80/1069755980.db2.gz FCMZPCJJFITQFJ-SFHVURJKSA-N 1 1 453.609 -0.101 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CN(C)CC[N@@H+](C)C3)CC2)cc1 ZINC001632291212 1069756226 /nfs/dbraw/zinc/75/62/26/1069756226.db2.gz JTBRJRDZPFNNQF-UHFFFAOYSA-N 1 1 453.609 -0.243 20 10 JBCDMO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCC[N@H+]3CC[C@H](O)C3)CC2)cc1 ZINC001682525578 1069980294 /nfs/dbraw/zinc/98/02/94/1069980294.db2.gz CYLLDPJCSQHMCJ-SFHVURJKSA-N 1 1 455.581 -0.487 20 10 JBCDMO