smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc2ccccc2c1C[N@@H+](Cc1cccnc1)C1CC1 ZINC000008747599 563950431 /nfs/dbraw/zinc/95/04/31/563950431.db2.gz XLZGHNNAYXMOEB-UHFFFAOYSA-N 0 1 304.393 4.105 50 10 DICAMN C[C@H]([NH2+]Cc1cc(Br)ccc1[O-])c1ccc(F)cc1 ZINC000040477073 183075127 /nfs/dbraw/zinc/07/51/27/183075127.db2.gz HAWCKCYVZRRLNT-JTQLQIEISA-N 0 1 324.193 4.145 50 10 DICAMN Cn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000000454917 563257033 /nfs/dbraw/zinc/25/70/33/563257033.db2.gz ODCMQLMMQWPSIZ-UHFFFAOYSA-N 0 1 322.195 4.198 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCC[C@H]1c1cccs1 ZINC000014246969 563399605 /nfs/dbraw/zinc/39/96/05/563399605.db2.gz WPUVUXRLHWWNLK-INIZCTEOSA-N 0 1 310.422 4.339 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCC[C@H]1c1cccs1 ZINC000014246969 563399607 /nfs/dbraw/zinc/39/96/07/563399607.db2.gz WPUVUXRLHWWNLK-INIZCTEOSA-N 0 1 310.422 4.339 50 10 DICAMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1Cl ZINC000100148641 563547068 /nfs/dbraw/zinc/54/70/68/563547068.db2.gz JUTILJRCPUCLTP-SDNWHVSQSA-N 0 1 311.772 4.059 50 10 DICAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1Cl ZINC000100148641 563547071 /nfs/dbraw/zinc/54/70/71/563547071.db2.gz JUTILJRCPUCLTP-SDNWHVSQSA-N 0 1 311.772 4.059 50 10 DICAMN Cn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O ZINC000000819064 563720293 /nfs/dbraw/zinc/72/02/93/563720293.db2.gz DDKNQLXCEDHYBP-UHFFFAOYSA-N 0 1 313.788 4.058 50 10 DICAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1ccc(F)cc1Cl ZINC000040477048 183074993 /nfs/dbraw/zinc/07/49/93/183074993.db2.gz ITXKCEZQJBWUGA-UHFFFAOYSA-N 0 1 300.160 4.128 50 10 DICAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1ccccc1C(F)(F)F ZINC000040477052 183075403 /nfs/dbraw/zinc/07/54/03/183075403.db2.gz VNUUYSIFPWUOOD-UHFFFAOYSA-N 0 1 315.722 4.354 50 10 DICAMN COc1ccc(N2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1 ZINC000003684258 563326001 /nfs/dbraw/zinc/32/60/01/563326001.db2.gz VPAFGHWLDCOBMA-UHFFFAOYSA-N 0 1 324.468 4.141 50 10 DICAMN C[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c3ccccc3c(=O)oc21 ZINC000013533764 563382672 /nfs/dbraw/zinc/38/26/72/563382672.db2.gz LOPBISYCZQUJMP-ZDUSSCGKSA-N 0 1 323.392 4.026 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCC[C@H]1c1ccccc1 ZINC000014182759 563397886 /nfs/dbraw/zinc/39/78/86/563397886.db2.gz HISFUCNELRQKCM-IBGZPJMESA-N 0 1 304.393 4.278 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCC[C@H]1c1ccccc1 ZINC000014182759 563397887 /nfs/dbraw/zinc/39/78/87/563397887.db2.gz HISFUCNELRQKCM-IBGZPJMESA-N 0 1 304.393 4.278 50 10 DICAMN Oc1ccccc1CN(Cc1cscn1)C1CCCCC1 ZINC000095410474 185357247 /nfs/dbraw/zinc/35/72/47/185357247.db2.gz WKZJOTROYXYEHX-UHFFFAOYSA-N 0 1 302.443 4.184 50 10 DICAMN Oc1c(Cl)cc(Cl)cc1CNc1cccc2c[nH]nc21 ZINC000004626559 181130633 /nfs/dbraw/zinc/13/06/33/181130633.db2.gz DKWZIPPWEKCIBM-UHFFFAOYSA-N 0 1 308.168 4.187 50 10 DICAMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023313 182304778 /nfs/dbraw/zinc/30/47/78/182304778.db2.gz XZYIJNAXHLYJLR-INIZCTEOSA-N 0 1 302.805 4.168 50 10 DICAMN [O-]c1ccc(Cl)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023313 182304779 /nfs/dbraw/zinc/30/47/79/182304779.db2.gz XZYIJNAXHLYJLR-INIZCTEOSA-N 0 1 302.805 4.168 50 10 DICAMN Oc1ccc(Cl)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000022023313 182304780 /nfs/dbraw/zinc/30/47/80/182304780.db2.gz XZYIJNAXHLYJLR-INIZCTEOSA-N 0 1 302.805 4.168 50 10 DICAMN C[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c3ccccc3c(=O)oc21 ZINC000013533758 563382837 /nfs/dbraw/zinc/38/28/37/563382837.db2.gz LOPBISYCZQUJMP-CYBMUJFWSA-N 0 1 323.392 4.026 50 10 DICAMN [O-]c1ccccc1C[N@H+]1CCCC[C@H]1CCc1ccc(O)cc1 ZINC000055228583 563473096 /nfs/dbraw/zinc/47/30/96/563473096.db2.gz XHUBUHKMTCJZBU-SFHVURJKSA-N 0 1 311.425 4.085 50 10 DICAMN [O-]c1ccccc1C[N@@H+]1CCCC[C@H]1CCc1ccc(O)cc1 ZINC000055228583 563473099 /nfs/dbraw/zinc/47/30/99/563473099.db2.gz XHUBUHKMTCJZBU-SFHVURJKSA-N 0 1 311.425 4.085 50 10 DICAMN CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 ZINC000019787343 182148463 /nfs/dbraw/zinc/14/84/63/182148463.db2.gz BHMAAIAPZUZRTC-RWEMILLDSA-N 0 1 308.765 4.064 50 10 DICAMN [O-]c1c(C[N@H+]2CCc3ccccc3C2)cc(Cl)c2cccnc12 ZINC000019790442 182149008 /nfs/dbraw/zinc/14/90/08/182149008.db2.gz GINDUKKWVPOXHU-UHFFFAOYSA-N 0 1 324.811 4.152 50 10 aggregator DICAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCC[C@@H]1c1ccccc1 ZINC000014182758 563397867 /nfs/dbraw/zinc/39/78/67/563397867.db2.gz HISFUCNELRQKCM-LJQANCHMSA-N 0 1 304.393 4.278 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCC[C@@H]1c1ccccc1 ZINC000014182758 563397870 /nfs/dbraw/zinc/39/78/70/563397870.db2.gz HISFUCNELRQKCM-LJQANCHMSA-N 0 1 304.393 4.278 50 10 DICAMN [O-]c1ccccc1C[N@H+]1CCCC[C@@H]1CCc1ccc(O)cc1 ZINC000055228579 563472964 /nfs/dbraw/zinc/47/29/64/563472964.db2.gz XHUBUHKMTCJZBU-GOSISDBHSA-N 0 1 311.425 4.085 50 10 DICAMN [O-]c1ccccc1C[N@@H+]1CCCC[C@@H]1CCc1ccc(O)cc1 ZINC000055228579 563472968 /nfs/dbraw/zinc/47/29/68/563472968.db2.gz XHUBUHKMTCJZBU-GOSISDBHSA-N 0 1 311.425 4.085 50 10 DICAMN c1ccc2c(c1)Oc1ccccc1N2CCCCN1CCOCC1 ZINC000026983685 563890555 /nfs/dbraw/zinc/89/05/55/563890555.db2.gz MWQLYYRQMABZEU-UHFFFAOYSA-N 0 1 324.424 4.043 50 10 DICAMN CCC1=CC(=NNc2cc([N+](=O)[O-])ccc2OC)C(=O)C=C1 ZINC000096609287 185384482 /nfs/dbraw/zinc/38/44/82/185384482.db2.gz FBYPZUABEDKMFT-WUKNDPDISA-N 0 1 301.302 4.287 50 10 DICAMN CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720828 182285994 /nfs/dbraw/zinc/28/59/94/182285994.db2.gz GHXKTOQDWIXLIG-CQSZACIVSA-N 0 1 320.820 4.242 50 10 DICAMN CCc1onc(C)c1[C@H]1CCC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720828 182285997 /nfs/dbraw/zinc/28/59/97/182285997.db2.gz GHXKTOQDWIXLIG-CQSZACIVSA-N 0 1 320.820 4.242 50 10 DICAMN Oc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1 ZINC000000547559 563265446 /nfs/dbraw/zinc/26/54/46/563265446.db2.gz PHXOGHJCYJBTPQ-UHFFFAOYSA-N 0 1 308.168 4.187 50 10 DICAMN Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]cc2c1 ZINC000001430584 563823980 /nfs/dbraw/zinc/82/39/80/563823980.db2.gz YHCQIYONYBVLAK-UHFFFAOYSA-N 0 1 308.168 4.187 50 10 DICAMN [O-]c1ccc(-c2cncnc2)cc1C[NH2+]C1CCCCCCC1 ZINC000014991747 1045561491 /nfs/dbraw/zinc/56/14/91/1045561491.db2.gz KOLCRUBXDGEQGI-UHFFFAOYSA-N 0 1 311.429 4.052 50 10 DICAMN Cc1cc(O)c(CN(C)Cc2nc3ccccc3s2)cc1C ZINC000016847623 182061757 /nfs/dbraw/zinc/06/17/57/182061757.db2.gz PHSWGOXVLAJJGI-UHFFFAOYSA-N 0 1 312.438 4.251 50 10 DICAMN Nc1ccc(Oc2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)cc1 ZINC000000176906 563228099 /nfs/dbraw/zinc/22/80/99/563228099.db2.gz MSQPRVQOVXGUKK-UHFFFAOYSA-N 0 1 316.364 4.187 50 10 DICAMN [O-]c1ccc(Cl)cc1C[NH2+]CC12CC3CC(CC(C3)C1)C2 ZINC000005043916 181196445 /nfs/dbraw/zinc/19/64/45/181196445.db2.gz KILITAUVKRNXIB-UHFFFAOYSA-N 0 1 305.849 4.352 50 10 DICAMN C[N@H+](Cc1ccc2ccccc2n1)Cc1cc(Cl)ccc1[O-] ZINC000065380871 184332047 /nfs/dbraw/zinc/33/20/47/184332047.db2.gz IBZSYKMVCKVSKM-UHFFFAOYSA-N 0 1 312.800 4.226 50 10 DICAMN C[N@@H+](Cc1ccc2ccccc2n1)Cc1cc(Cl)ccc1[O-] ZINC000065380871 184332048 /nfs/dbraw/zinc/33/20/48/184332048.db2.gz IBZSYKMVCKVSKM-UHFFFAOYSA-N 0 1 312.800 4.226 50 10 DICAMN CC(C)c1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)on1 ZINC000035511283 563452723 /nfs/dbraw/zinc/45/27/23/563452723.db2.gz JDFKSLLVVPLXOK-HNNXBMFYSA-N 0 1 320.820 4.494 50 10 DICAMN Oc1ccc(Cl)cc1CN[C@@H](c1ccccc1)c1ccccn1 ZINC000069813493 563954790 /nfs/dbraw/zinc/95/47/90/563954790.db2.gz JZEFIAYGOODQCD-IBGZPJMESA-N 0 1 324.811 4.320 50 10 DICAMN Cn1c2ccccc2nc1NN=C1C=CC(=O)c2ncccc21 ZINC000006813477 181394372 /nfs/dbraw/zinc/39/43/72/181394372.db2.gz OLWUIQOVWISLBT-QZQOTICOSA-N 0 1 303.325 4.243 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@H+](Cc1ccccc1F)C1CC1 ZINC000014200375 563397917 /nfs/dbraw/zinc/39/79/17/563397917.db2.gz LRULBJGCZIDYDW-UHFFFAOYSA-N 0 1 322.383 4.244 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@@H+](Cc1ccccc1F)C1CC1 ZINC000014200375 563397918 /nfs/dbraw/zinc/39/79/18/563397918.db2.gz LRULBJGCZIDYDW-UHFFFAOYSA-N 0 1 322.383 4.244 50 10 DICAMN COc1ccc(C[N@@H+](C)Cc2c(O)ccc3ccccc32)cc1 ZINC000003362691 563943755 /nfs/dbraw/zinc/94/37/55/563943755.db2.gz USRGFBQVNBTJOE-UHFFFAOYSA-N 0 1 307.393 4.186 50 10 DICAMN Oc1ccc(Cl)cc1CN[C@H](c1ccccc1)c1ccccn1 ZINC000069813495 563954704 /nfs/dbraw/zinc/95/47/04/563954704.db2.gz JZEFIAYGOODQCD-LJQANCHMSA-N 0 1 324.811 4.320 50 10 DICAMN C[C@@H]([NH2+]Cc1cc(Br)ccc1[O-])c1ccc(F)cc1 ZINC000040477074 183075251 /nfs/dbraw/zinc/07/52/51/183075251.db2.gz HAWCKCYVZRRLNT-SNVBAGLBSA-N 0 1 324.193 4.145 50 10 DICAMN Clc1cccc(N2CCN(C3=Cc4ccccc4C3)CC2)c1 ZINC000055129522 134775801 /nfs/dbraw/zinc/77/58/01/134775801.db2.gz FIXJEHWXWKWIRA-UHFFFAOYSA-N 0 1 310.828 4.059 50 10 DICAMN Cc1ccc(-c2cnc(NCc3ccccc3O)n2C)cc1C ZINC000006565399 331496891 /nfs/dbraw/zinc/49/68/91/331496891.db2.gz VGIRNKCKDGYAKL-UHFFFAOYSA-N 0 1 307.397 4.022 50 10 DICAMN Cn1c(-c2cccc(Cl)c2)cnc1NCc1ccccc1O ZINC000006609490 181361073 /nfs/dbraw/zinc/36/10/73/181361073.db2.gz SWFTZLYODZEWRP-UHFFFAOYSA-N 0 1 313.788 4.058 50 10 DICAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1ccc(F)c(Cl)c1 ZINC000040477050 183075437 /nfs/dbraw/zinc/07/54/37/183075437.db2.gz FAYGNJZNMSBNBN-UHFFFAOYSA-N 0 1 300.160 4.128 50 10 DICAMN CC(C)c1cc([C@H]2CCCN2Cc2ccc(N(C)C)cc2)on1 ZINC000064667065 184302061 /nfs/dbraw/zinc/30/20/61/184302061.db2.gz GVUSTLZYIPPAAZ-GOSISDBHSA-N 0 1 313.445 4.201 50 10 DICAMN CN(Cc1nc2ccccc2s1)Cc1cc2c(cc1O)CCC2 ZINC000012861784 563845476 /nfs/dbraw/zinc/84/54/76/563845476.db2.gz WIKUHLCGYZVXST-UHFFFAOYSA-N 0 1 324.449 4.123 50 10 DICAMN CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21 ZINC000169295413 1057627313 /nfs/dbraw/zinc/62/73/13/1057627313.db2.gz BHMAAIAPZUZRTC-ZDMBXUJBSA-N 0 1 308.765 4.064 50 10 DICAMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1Cl ZINC000016160844 182035760 /nfs/dbraw/zinc/03/57/60/182035760.db2.gz JUTILJRCPUCLTP-KAMYIIQDSA-N 0 1 311.772 4.059 50 10 DICAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1Cl ZINC000016160844 182035762 /nfs/dbraw/zinc/03/57/62/182035762.db2.gz JUTILJRCPUCLTP-KAMYIIQDSA-N 0 1 311.772 4.059 50 10 DICAMN Clc1ccc(N2CCN(C3=Cc4ccccc4C3)CC2)cc1 ZINC000055129526 563471902 /nfs/dbraw/zinc/47/19/02/563471902.db2.gz LRGZCNPLVIFBJD-UHFFFAOYSA-N 0 1 310.828 4.059 50 10 DICAMN CC[N@H+](Cc1ccccc1)Cc1cc(Br)ccc1[O-] ZINC000000218163 1047310849 /nfs/dbraw/zinc/31/08/49/1047310849.db2.gz CAULJXKQLXXXFD-UHFFFAOYSA-N 0 1 320.230 4.177 50 10 DICAMN CC[N@@H+](Cc1ccccc1)Cc1cc(Br)ccc1[O-] ZINC000000218163 1047310863 /nfs/dbraw/zinc/31/08/63/1047310863.db2.gz CAULJXKQLXXXFD-UHFFFAOYSA-N 0 1 320.230 4.177 50 10 DICAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1cccc(C(F)(F)F)c1 ZINC000020563359 182232452 /nfs/dbraw/zinc/23/24/52/182232452.db2.gz GNOIRYUADKLFLL-UHFFFAOYSA-N 0 1 315.722 4.354 50 10 DICAMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023312 182304760 /nfs/dbraw/zinc/30/47/60/182304760.db2.gz XZYIJNAXHLYJLR-MRXNPFEDSA-N 0 1 302.805 4.168 50 10 DICAMN [O-]c1ccc(Cl)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023312 182304761 /nfs/dbraw/zinc/30/47/61/182304761.db2.gz XZYIJNAXHLYJLR-MRXNPFEDSA-N 0 1 302.805 4.168 50 10 DICAMN Oc1ccc(Cl)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000022023312 182304762 /nfs/dbraw/zinc/30/47/62/182304762.db2.gz XZYIJNAXHLYJLR-MRXNPFEDSA-N 0 1 302.805 4.168 50 10 DICAMN CC(C)c1cc([C@@H]2CCCN2Cc2ccc(N(C)C)cc2)on1 ZINC000064667062 184302403 /nfs/dbraw/zinc/30/24/03/184302403.db2.gz GVUSTLZYIPPAAZ-SFHVURJKSA-N 0 1 313.445 4.201 50 10 DICAMN CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@H]21 ZINC000013146617 1045554833 /nfs/dbraw/zinc/55/48/33/1045554833.db2.gz BHMAAIAPZUZRTC-KKFJDGPESA-N 0 1 308.765 4.064 50 10 DICAMN CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720826 182285874 /nfs/dbraw/zinc/28/58/74/182285874.db2.gz GHXKTOQDWIXLIG-AWEZNQCLSA-N 0 1 320.820 4.242 50 10 DICAMN CCc1onc(C)c1[C@@H]1CCC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720826 182285877 /nfs/dbraw/zinc/28/58/77/182285877.db2.gz GHXKTOQDWIXLIG-AWEZNQCLSA-N 0 1 320.820 4.242 50 10 DICAMN [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CCc2ccccc2C1 ZINC000023282122 563434768 /nfs/dbraw/zinc/43/47/68/563434768.db2.gz MQNDNJSMBXTTCT-UHFFFAOYSA-N 0 1 308.208 4.257 50 10 DICAMN CC(C)c1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)on1 ZINC000035511284 563452540 /nfs/dbraw/zinc/45/25/40/563452540.db2.gz JDFKSLLVVPLXOK-OAHLLOKOSA-N 0 1 320.820 4.494 50 10 DICAMN CN(C)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 ZINC000009608892 563957165 /nfs/dbraw/zinc/95/71/65/563957165.db2.gz PAZDGEKMBZSMND-UHFFFAOYSA-N 0 1 324.399 4.442 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000014246968 563399724 /nfs/dbraw/zinc/39/97/24/563399724.db2.gz WPUVUXRLHWWNLK-MRXNPFEDSA-N 0 1 310.422 4.339 50 10 DICAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCC[C@@H]1c1cccs1 ZINC000014246968 563399726 /nfs/dbraw/zinc/39/97/26/563399726.db2.gz WPUVUXRLHWWNLK-MRXNPFEDSA-N 0 1 310.422 4.339 50 10 DICAMN CSc1ccc(C[N@@H+](C)Cc2cc3c(cc2O)CCC3)cc1 ZINC000033034005 563469182 /nfs/dbraw/zinc/46/91/82/563469182.db2.gz JGRZPPQACLRFGN-UHFFFAOYSA-N 0 1 313.466 4.235 50 10 DICAMN CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21 ZINC000034118523 1056690079 /nfs/dbraw/zinc/69/00/79/1056690079.db2.gz BHMAAIAPZUZRTC-RVBZMBCESA-N 0 1 308.765 4.064 50 10 DICAMN