smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c([C@H](c2ccccc2Cl)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000723908 210265260 /nfs/dbraw/zinc/26/52/60/210265260.db2.gz VZXQSGXRQFYOHQ-FQEVSTJZSA-N 0 1 352.865 5.169 50 10 FKCAMN [O-]c1c([C@@H](c2ccccc2Cl)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000723910 219317000 /nfs/dbraw/zinc/31/70/00/219317000.db2.gz VZXQSGXRQFYOHQ-HXUWFJFHSA-N 0 1 352.865 5.169 50 10 FKCAMN Cc1nc2cc(NCc3ccc(N(C)C)cc3)ccc2n1Cc1ccccc1 ZINC000000845782 570460260 /nfs/dbraw/zinc/46/02/60/570460260.db2.gz WDIMWNNVBOWLIT-UHFFFAOYSA-N 0 1 370.500 5.071 50 10 FKCAMN [O-]c1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000947314 571138471 /nfs/dbraw/zinc/13/84/71/571138471.db2.gz FAICDHONZUTPJK-HXUWFJFHSA-N 0 1 352.865 5.169 50 10 FKCAMN [O-]c1c([C@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000947315 571138458 /nfs/dbraw/zinc/13/84/58/571138458.db2.gz FAICDHONZUTPJK-FQEVSTJZSA-N 0 1 352.865 5.169 50 10 FKCAMN COc1ccc2c(c1)N[C@@H](c1cc(Cl)cc(Cl)c1O)c1cccn1-2 ZINC000001048225 203977343 /nfs/dbraw/zinc/97/73/43/203977343.db2.gz AZAAJXXNBUHUDE-KRWDZBQOSA-N 0 1 361.228 5.013 50 10 FKCAMN COc1ccc2c(c1)N[C@H](c1cc(Cl)cc(Cl)c1O)c1cccn1-2 ZINC000001048226 219358884 /nfs/dbraw/zinc/35/88/84/219358884.db2.gz AZAAJXXNBUHUDE-QGZVFWFLSA-N 0 1 361.228 5.013 50 10 FKCAMN CC(C)n1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000001131833 570482926 /nfs/dbraw/zinc/48/29/26/570482926.db2.gz KDISSSAFZAOCCM-UHFFFAOYSA-N 0 1 350.249 5.242 50 10 FKCAMN CCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000001250191 210339425 /nfs/dbraw/zinc/33/94/25/210339425.db2.gz BRVPYQFSACBCQU-UHFFFAOYSA-N 0 1 350.249 5.071 50 10 FKCAMN Cc1ccc(C)c(-c2nc(-c3ccc(N(C)C)cc3)[nH]c2-c2ccccc2)c1 ZINC000002064245 204024591 /nfs/dbraw/zinc/02/45/91/204024591.db2.gz XREKVYRSKHCWLX-UHFFFAOYSA-N 0 1 367.496 6.094 50 10 FKCAMN Oc1c(Br)cc2oc3c(c2c1CNc1ccccc1)CCCC3 ZINC000003147806 204079968 /nfs/dbraw/zinc/07/99/68/204079968.db2.gz NCSGGJZMQVTIBH-UHFFFAOYSA-N 0 1 372.262 5.392 50 10 FKCAMN [O-]c1cc2c(cc1C[N@@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003345430 571347933 /nfs/dbraw/zinc/34/79/33/571347933.db2.gz DSPBUHUVVQGIOC-UHFFFAOYSA-N 0 1 355.437 5.581 50 10 FKCAMN [O-]c1cc2c(cc1C[N@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003345430 571347932 /nfs/dbraw/zinc/34/79/32/571347932.db2.gz DSPBUHUVVQGIOC-UHFFFAOYSA-N 0 1 355.437 5.581 50 10 FKCAMN S=C1c2ccccc2C2=C1[C@@H](c1ccccc1)Sc1ccccc1N2 ZINC000004107168 204122532 /nfs/dbraw/zinc/12/25/32/204122532.db2.gz BMQZQSBBFZZBLO-JOCHJYFZSA-N 0 1 357.503 6.088 50 10 FKCAMN S=C1c2ccccc2C2=C1[C@H](c1ccccc1)Sc1ccccc1N2 ZINC000004107173 571355354 /nfs/dbraw/zinc/35/53/54/571355354.db2.gz BMQZQSBBFZZBLO-QFIPXVFZSA-N 0 1 357.503 6.088 50 10 FKCAMN CC1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2[O-])CC1 ZINC000004139951 571356063 /nfs/dbraw/zinc/35/60/63/571356063.db2.gz ADXJBCPBYXHIKG-NRFANRHFSA-N 0 1 366.892 5.415 50 10 FKCAMN CC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2[O-])CC1 ZINC000004139952 571356080 /nfs/dbraw/zinc/35/60/80/571356080.db2.gz ADXJBCPBYXHIKG-OAQYLSRUSA-N 0 1 366.892 5.415 50 10 FKCAMN Oc1c2ccccc2ccc1C1=Nc2ccccc2N=C(c2ccccc2)C1 ZINC000004169993 570580084 /nfs/dbraw/zinc/58/00/84/570580084.db2.gz ZVWBFUINGBCKLZ-UHFFFAOYSA-N 0 1 362.432 6.191 50 10 FKCAMN Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1NCc1ccccc1O ZINC000004678405 207037805 /nfs/dbraw/zinc/03/78/05/207037805.db2.gz SNMQYGPMRZTKGS-UHFFFAOYSA-N 0 1 355.441 5.072 50 10 FKCAMN CCCCn1c(-c2ccc(OCC)cc2)cnc1NCc1ccccc1O ZINC000004679418 571158954 /nfs/dbraw/zinc/15/89/54/571158954.db2.gz YLDGOJWPGVXNCH-UHFFFAOYSA-N 0 1 365.477 5.067 50 10 FKCAMN Cn1c2ccccc2[nH]c1=NN=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 ZINC000004725915 204159619 /nfs/dbraw/zinc/15/96/19/204159619.db2.gz LJKLNNOASPAMGJ-OCOZRVBESA-N 0 1 364.493 6.289 50 10 FKCAMN Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(N(C)C)cc2)[C@@H]3CCC1 ZINC000005032387 207073902 /nfs/dbraw/zinc/07/39/02/207073902.db2.gz NMGNBTNLLBPINX-XMMPIXPASA-N 0 1 373.544 5.299 50 10 FKCAMN Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(N(C)C)cc2)[C@H]3CCC1 ZINC000005032390 204186170 /nfs/dbraw/zinc/18/61/70/204186170.db2.gz NMGNBTNLLBPINX-DEOSSOPVSA-N 0 1 373.544 5.299 50 10 FKCAMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000005618121 263342180 /nfs/dbraw/zinc/34/21/80/263342180.db2.gz HYVULDYADKQFIG-XNTDXEJSSA-N 0 1 374.271 5.329 50 10 FKCAMN [O-]c1c(C[NH+]2CCC(Cc3ccccc3)CC2)cc(Cl)c2ccccc12 ZINC000006209008 571166704 /nfs/dbraw/zinc/16/67/04/571166704.db2.gz PKYDEOOFZWBSEY-UHFFFAOYSA-N 0 1 365.904 5.654 50 10 FKCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000006234059 571167717 /nfs/dbraw/zinc/16/77/17/571167717.db2.gz FFHZIPQGPFKDSB-XNTDXEJSSA-N 0 1 360.244 5.020 50 10 FKCAMN CCC1(CC)O[C@@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 ZINC000006659344 207151238 /nfs/dbraw/zinc/15/12/38/207151238.db2.gz ZOUTWXHUFJXHHG-KRWDZBQOSA-N 0 1 352.261 5.855 50 10 FKCAMN CCC1(CC)O[C@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 ZINC000006659345 207152462 /nfs/dbraw/zinc/15/24/62/207152462.db2.gz ZOUTWXHUFJXHHG-QGZVFWFLSA-N 0 1 352.261 5.855 50 10 FKCAMN Cc1cc(CN[C@@H](C)c2ccccn2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000008710945 571057169 /nfs/dbraw/zinc/05/71/69/571057169.db2.gz HFHLDYQUZUQWIV-HNNXBMFYSA-N 0 1 373.422 5.359 50 10 FKCAMN Cc1cc(CN[C@H](C)c2ccccn2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000008710946 206217066 /nfs/dbraw/zinc/21/70/66/206217066.db2.gz HFHLDYQUZUQWIV-OAHLLOKOSA-N 0 1 373.422 5.359 50 10 FKCAMN [O-]c1ccc(-c2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCCCCC1 ZINC000012244212 570731008 /nfs/dbraw/zinc/73/10/08/570731008.db2.gz UMJXIKWVRDDVDN-UHFFFAOYSA-N 0 1 366.892 5.637 50 10 FKCAMN CCCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000013551700 220073920 /nfs/dbraw/zinc/07/39/20/220073920.db2.gz OXCUCAZLULFDOV-UHFFFAOYSA-N 0 1 364.276 5.461 50 10 FKCAMN CC1=NN(c2ccccc2)C(=S)C1=CNc1c(Cl)cccc1Cl ZINC000013590189 211043119 /nfs/dbraw/zinc/04/31/19/211043119.db2.gz ZEBQBUQBNSWNBF-RAXLEYEMSA-N 0 1 362.285 5.513 50 10 FKCAMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1c(Cl)cccc1Cl ZINC000013590189 211043117 /nfs/dbraw/zinc/04/31/17/211043117.db2.gz ZEBQBUQBNSWNBF-RAXLEYEMSA-N 0 1 362.285 5.513 50 10 FKCAMN C[N@@H+](Cc1ccsc1)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014882728 211104571 /nfs/dbraw/zinc/10/45/71/211104571.db2.gz HOXIPONFZMNJSI-UHFFFAOYSA-N 0 1 366.511 5.362 50 10 FKCAMN C[N@H+](Cc1ccsc1)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014882728 211104570 /nfs/dbraw/zinc/10/45/70/211104570.db2.gz HOXIPONFZMNJSI-UHFFFAOYSA-N 0 1 366.511 5.362 50 10 FKCAMN CC[C@@H]1CCCC[N@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014989550 570828504 /nfs/dbraw/zinc/82/85/04/570828504.db2.gz ICOJXYJVENTMSL-QGZVFWFLSA-N 0 1 352.503 5.433 50 10 FKCAMN CC[C@H]1CCCC[N@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014989552 570828413 /nfs/dbraw/zinc/82/84/13/570828413.db2.gz ICOJXYJVENTMSL-KRWDZBQOSA-N 0 1 352.503 5.433 50 10 FKCAMN [O-]c1ccc(-c2nc3ccccc3s2)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000020999713 211302595 /nfs/dbraw/zinc/30/25/95/211302595.db2.gz QUMPXWVTPKKPBT-UHFFFAOYSA-N 0 1 372.493 5.227 50 10 FKCAMN [O-]c1ccc(-c2nc3ccccc3s2)cc1C[N@H+]1CCc2ccccc2C1 ZINC000020999713 211302601 /nfs/dbraw/zinc/30/26/01/211302601.db2.gz QUMPXWVTPKKPBT-UHFFFAOYSA-N 0 1 372.493 5.227 50 10 FKCAMN Cc1ccc([C@H](c2cc(Br)ccc2[O-])[NH+]2CCCCC2)cc1 ZINC000032801371 570808383 /nfs/dbraw/zinc/80/83/83/570808383.db2.gz WEIYVBBYFYWASH-LJQANCHMSA-N 0 1 360.295 5.038 50 10 FKCAMN Cc1ccc([C@@H](c2cc(Br)ccc2[O-])[NH+]2CCCCC2)cc1 ZINC000032801374 570808328 /nfs/dbraw/zinc/80/83/28/570808328.db2.gz WEIYVBBYFYWASH-IBGZPJMESA-N 0 1 360.295 5.038 50 10 FKCAMN [O-]c1ccc(Br)cc1C[N@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087160 571062030 /nfs/dbraw/zinc/06/20/30/571062030.db2.gz MDELHUOQUQHEAI-OAHLLOKOSA-N 0 1 366.324 5.334 50 10 FKCAMN [O-]c1ccc(Br)cc1C[N@@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087160 571062027 /nfs/dbraw/zinc/06/20/27/571062027.db2.gz MDELHUOQUQHEAI-OAHLLOKOSA-N 0 1 366.324 5.334 50 10 FKCAMN [O-]c1ccc(Br)cc1C[N@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087161 571062118 /nfs/dbraw/zinc/06/21/18/571062118.db2.gz MDELHUOQUQHEAI-HNNXBMFYSA-N 0 1 366.324 5.334 50 10 FKCAMN [O-]c1ccc(Br)cc1C[N@@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087161 571062117 /nfs/dbraw/zinc/06/21/17/571062117.db2.gz MDELHUOQUQHEAI-HNNXBMFYSA-N 0 1 366.324 5.334 50 10 FKCAMN Cc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036347272 571248833 /nfs/dbraw/zinc/24/88/33/571248833.db2.gz GQSSTKCVDYPSMB-JOCHJYFZSA-N 0 1 366.892 5.151 50 10 FKCAMN Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036347272 571248832 /nfs/dbraw/zinc/24/88/32/571248832.db2.gz GQSSTKCVDYPSMB-JOCHJYFZSA-N 0 1 366.892 5.151 50 10 FKCAMN Cc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036347273 205009686 /nfs/dbraw/zinc/00/96/86/205009686.db2.gz GQSSTKCVDYPSMB-QFIPXVFZSA-N 0 1 366.892 5.151 50 10 FKCAMN Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036347273 205009681 /nfs/dbraw/zinc/00/96/81/205009681.db2.gz GQSSTKCVDYPSMB-QFIPXVFZSA-N 0 1 366.892 5.151 50 10 FKCAMN Cc1ccc(O)c(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2Cl)c1 ZINC000036347413 571248494 /nfs/dbraw/zinc/24/84/94/571248494.db2.gz KBURPJWQRWUELV-JOCHJYFZSA-N 0 1 366.892 5.151 50 10 FKCAMN Cc1ccc(O)c(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(Cl)cc2)c1 ZINC000036347466 571248497 /nfs/dbraw/zinc/24/84/97/571248497.db2.gz BXVPCZBSMXKSPA-QFIPXVFZSA-N 0 1 366.892 5.151 50 10 FKCAMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000095471550 571330634 /nfs/dbraw/zinc/33/06/34/571330634.db2.gz DAVRMOZPAFIZEW-YBEGLDIGSA-N 0 1 374.271 5.329 50 10 FKCAMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1c(Cl)cccc1Cl ZINC000100371268 222243117 /nfs/dbraw/zinc/24/31/17/222243117.db2.gz ZEBQBUQBNSWNBF-JLHYYAGUSA-N 0 1 362.285 5.513 50 10 FKCAMN CC1=NN(c2cccc3ccccc32)C(=O)C1=CNc1ccccc1Cl ZINC000101114008 570816687 /nfs/dbraw/zinc/81/66/87/570816687.db2.gz LOFCGPLVMBLORQ-GHRIWEEISA-N 0 1 361.832 5.212 50 10 FKCAMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000136402491 570652920 /nfs/dbraw/zinc/65/29/20/570652920.db2.gz HYVULDYADKQFIG-GDNBJRDFSA-N 0 1 374.271 5.329 50 10 FKCAMN CC(C)c1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c(O)c4oc32)cc1 ZINC000217912735 571351608 /nfs/dbraw/zinc/35/16/08/571351608.db2.gz BXMGZPREHMBCPR-UHFFFAOYSA-N 0 1 359.385 5.059 50 10 FKCAMN [O-]c1ccc(-c2nc3ccccc3s2)cc1C[NH2+]Cc1cccc(F)c1 ZINC000299755294 210009725 /nfs/dbraw/zinc/00/97/25/210009725.db2.gz FXVDICQHPHJQDE-UHFFFAOYSA-N 0 1 364.445 5.098 50 10 FKCAMN