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+](CCCNC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000024750434 1067733088 /nfs/dbraw/zinc/73/30/88/1067733088.db2.gz YLUJXDOSVHILCB-UHFFFAOYSA-N 1 0 469.546 -0.229 20 10 JBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000747703168 1068534277 /nfs/dbraw/zinc/53/42/77/1068534277.db2.gz LMJVCSTYUQPNKM-UHFFFAOYSA-N 1 0 469.546 -0.229 20 10 JBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2)cc1 ZINC000916196425 1068132286 /nfs/dbraw/zinc/13/22/86/1068132286.db2.gz FRQUZQQJDSSVCV-UHFFFAOYSA-N 1 0 471.566 -0.252 20 10 JBCDRO O=C(CN1C(=O)CSC1=S)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001144841460 1068580686 /nfs/dbraw/zinc/58/06/86/1068580686.db2.gz IAPVDYLXEFRRSC-QWHCGFSZSA-N 1 0 467.598 -0.322 20 10 JBCDRO CN(C)S(=O)(=O)c1ccc(N(CC[NH3+])C(=O)CN2C(=O)CSC2=S)c2nonc21 ZINC001144853023 1068581542 /nfs/dbraw/zinc/58/15/42/1068581542.db2.gz OOGFZFNBJUHAJV-UHFFFAOYSA-N 1 0 458.547 -0.375 20 10 JBCDRO [NH3+][C@H](CC(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1)c1ccccc1O ZINC001159457134 1069347280 /nfs/dbraw/zinc/34/72/80/1069347280.db2.gz FQJCEHAMSLJCIA-KLICCBINSA-N 1 0 451.545 -0.097 20 10 JBCDRO [NH3+][C@H](CC(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1)c1ccccc1O ZINC001159457135 1069347112 /nfs/dbraw/zinc/34/71/12/1069347112.db2.gz FQJCEHAMSLJCIA-KNIMUDFMSA-N 1 0 451.545 -0.097 20 10 JBCDRO O=C(CN1C(=O)CSC1=S)N1CCN([C@@H]2C[NH2+][C@H](C(=O)N3CCC(F)(F)C3)C2)CC1 ZINC001161119047 1069415453 /nfs/dbraw/zinc/41/54/53/1069415453.db2.gz LCVQDCJXVVYODE-STQMWFEESA-N 1 0 461.560 -0.411 20 10 JBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911052 1067736907 /nfs/dbraw/zinc/73/69/07/1067736907.db2.gz ADYXMYLZOFIMGJ-HKUYNNGSSA-N 1 0 454.593 -0.587 20 10 JBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911053 1067737024 /nfs/dbraw/zinc/73/70/24/1067737024.db2.gz ADYXMYLZOFIMGJ-IEBWSBKVSA-N 1 0 454.593 -0.587 20 10 JBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911054 1067737418 /nfs/dbraw/zinc/73/74/18/1067737418.db2.gz ADYXMYLZOFIMGJ-MJGOQNOKSA-N 1 0 454.593 -0.587 20 10 JBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911055 1067737295 /nfs/dbraw/zinc/73/72/95/1067737295.db2.gz ADYXMYLZOFIMGJ-PKOBYXMFSA-N 1 0 454.593 -0.587 20 10 JBCDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)Cc1ccc(N)cc1)c(N)nc2=O ZINC001220123088 1069550966 /nfs/dbraw/zinc/55/09/66/1069550966.db2.gz VGGYDCBVGZTPHB-DOTOQJQBSA-N 1 0 487.517 -0.498 20 10 JBCDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)Cc1ccc(N)cc1)c(N)nc2=O ZINC001220123089 1069550738 /nfs/dbraw/zinc/55/07/38/1069550738.db2.gz VGGYDCBVGZTPHB-RDJZCZTQSA-N 1 0 487.517 -0.498 20 10 JBCDRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1Cc1cc2c(cc1O)OCC[NH2+]C2)C(=O)NCC(N)=O ZINC001235882837 1069621912 /nfs/dbraw/zinc/62/19/12/1069621912.db2.gz QEXJLMVAANRRIO-ROUUACIJSA-N 1 0 461.563 -0.029 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@@]3(O)CC[N@H+](C)C3)CC2)cc1 ZINC001312977195 1070367177 /nfs/dbraw/zinc/36/71/77/1070367177.db2.gz NSHGEFXSBPZNAM-FQEVSTJZSA-N 1 0 455.581 -0.487 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@]3(O)CC[N@H+](C)C3)CC2)cc1 ZINC001312977196 1070367271 /nfs/dbraw/zinc/36/72/71/1070367271.db2.gz NSHGEFXSBPZNAM-HXUWFJFHSA-N 1 0 455.581 -0.487 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCC[N@@H+]3CC[C@@H](O)C3)CC2)cc1 ZINC001478933697 1068284035 /nfs/dbraw/zinc/28/40/35/1068284035.db2.gz CYLLDPJCSQHMCJ-GOSISDBHSA-N 1 0 455.581 -0.487 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@](C)(O)C[NH+](C)C)CC2)cc1 ZINC001478934782 1068283847 /nfs/dbraw/zinc/28/38/47/1068283847.db2.gz MODJQLCRIGEKPD-FQEVSTJZSA-N 1 0 457.597 -0.241 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@@](C)(O)C[NH+](C)C)CC2)cc1 ZINC001478934783 1068284195 /nfs/dbraw/zinc/28/41/95/1068284195.db2.gz MODJQLCRIGEKPD-HXUWFJFHSA-N 1 0 457.597 -0.241 20 10 JBCDRO O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)NC[C@@]1(CO)COC[C@@H]2CCC[N@@H+]21 ZINC001565044951 1069292502 /nfs/dbraw/zinc/29/25/02/1069292502.db2.gz VZHGXMWWTWMTII-PZJWPPBQSA-N 1 0 452.577 -0.054 20 10 JBCDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)cc2)CC1 ZINC001565271647 1069292925 /nfs/dbraw/zinc/29/29/25/1069292925.db2.gz VUOOSFDPDPOXLL-UHFFFAOYSA-N 1 0 456.547 -0.059 20 10 JBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CN3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC001624528473 1069706151 /nfs/dbraw/zinc/70/61/51/1069706151.db2.gz ITJVWYRALUWDMB-UHFFFAOYSA-N 1 0 453.609 -0.099 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CN(C)CC[N@H+](C)C3)CC2)cc1 ZINC001632291212 1069756209 /nfs/dbraw/zinc/75/62/09/1069756209.db2.gz JTBRJRDZPFNNQF-UHFFFAOYSA-N 1 0 453.609 -0.243 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3C[NH+]([C@H]4CCOC4)C3)CC2)cc1 ZINC001640980190 1069815207 /nfs/dbraw/zinc/81/52/07/1069815207.db2.gz NJZXGHGPMNEFRR-IBGZPJMESA-N 1 0 452.577 -0.016 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3C[NH+]([C@@H]4CCOC4)C3)CC2)cc1 ZINC001640980191 1069815661 /nfs/dbraw/zinc/81/56/61/1069815661.db2.gz NJZXGHGPMNEFRR-LJQANCHMSA-N 1 0 452.577 -0.016 20 10 JBCDRO CNS(=O)(=O)N1CCN(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001666607218 1069946765 /nfs/dbraw/zinc/94/67/65/1069946765.db2.gz FOJAFWJITOMQJQ-UHFFFAOYSA-N 1 0 454.597 -0.001 20 10 JBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NC3CN(S(=O)(=O)N(C)C)C3)CC2)cc1 ZINC001676588035 1069965948 /nfs/dbraw/zinc/96/59/48/1069965948.db2.gz XURZNBVKQWGUSA-UHFFFAOYSA-N 1 0 454.597 -0.003 20 10 JBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN4[C@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001677005855 1069966806 /nfs/dbraw/zinc/96/68/06/1069966806.db2.gz NGRHTPYVRRUAKS-GOSISDBHSA-N 1 0 452.581 -0.249 20 10 JBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001677005856 1069966789 /nfs/dbraw/zinc/96/67/89/1069966789.db2.gz NGRHTPYVRRUAKS-SFHVURJKSA-N 1 0 452.581 -0.249 20 10 JBCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCC[N@@H+]3CC[C@H](O)C3)CC2)cc1 ZINC001682525578 1069980280 /nfs/dbraw/zinc/98/02/80/1069980280.db2.gz CYLLDPJCSQHMCJ-SFHVURJKSA-N 1 0 455.581 -0.487 20 10 JBCDRO CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCc1ccc(N3CC[NH+](C)CC3)cc1)C2 ZINC001687441357 1068327983 /nfs/dbraw/zinc/32/79/83/1068327983.db2.gz KFAZSBTVJGAWMO-UHFFFAOYSA-N 1 0 456.551 -0.390 20 10 JBCDRO