smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)c(C)c1 ZINC000100900699 558801420 /nfs/dbraw/zinc/80/14/20/558801420.db2.gz BLQLYXPJSHXHPC-ZRBLBEILSA-N 0 3 414.461 4.060 40 10 HICBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1 ZINC000223265252 568543268 /nfs/dbraw/zinc/54/32/68/568543268.db2.gz NEEMCBAKRDOZJI-XZOQPEGZSA-N 0 3 419.598 4.023 40 10 HICBHN CC[NH+](CC)Cc1c(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc(OC)c1[O-] ZINC000005824193 557676437 /nfs/dbraw/zinc/67/64/37/557676437.db2.gz JHARFPLXNNSUCG-KTKRTIGZSA-N 0 3 401.503 4.439 40 10 HICBHN CC(=O)N[C@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000019020953 558837797 /nfs/dbraw/zinc/83/77/97/558837797.db2.gz UWTJBCUNKJJXSH-IRLDBZIGSA-N 0 3 412.603 4.223 40 10 HICBHN Cc1csc(Nc2cccc([C@H]3CCCN3Cc3ccc(N(C)CCO)cc3)n2)n1 ZINC000072375418 558964007 /nfs/dbraw/zinc/96/40/07/558964007.db2.gz MAZCJTWFVQOQCZ-OAQYLSRUSA-N 0 3 423.586 4.356 40 10 HICBHN COc1ccc(CNC2(c3ccccc3OC)CCCC2)cc1CN1CCOCC1 ZINC000012292855 558365894 /nfs/dbraw/zinc/36/58/94/558365894.db2.gz LGJUDOUVVGUVIE-UHFFFAOYSA-N 0 3 410.558 4.095 40 10 HICBHN CN(C)c1ccc(CN2CCC(c3nc4ccc(-c5cccnc5)cn4n3)CC2)cc1 ZINC000096155781 559099970 /nfs/dbraw/zinc/09/99/70/559099970.db2.gz XFMRGKIFJOUSDK-UHFFFAOYSA-N 0 3 412.541 4.237 40 10 HICBHN COc1ccc(C2(NCc3ccc(OC)c(CN4CCOCC4)c3)CCCC2)cc1 ZINC000012292858 558365982 /nfs/dbraw/zinc/36/59/82/558365982.db2.gz SAJUSEVPKVVQAF-UHFFFAOYSA-N 0 3 410.558 4.095 40 10 HICBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000100897168 558801005 /nfs/dbraw/zinc/80/10/05/558801005.db2.gz NVMAYDQLCQMJDL-ZLNRFVROSA-N 0 3 414.461 4.006 40 10 HICBHN Cc1csc(Nc2cccc([C@@H]3CCCN3Cc3ccc(N(C)CCO)cc3)n2)n1 ZINC000072375417 558964021 /nfs/dbraw/zinc/96/40/21/558964021.db2.gz MAZCJTWFVQOQCZ-NRFANRHFSA-N 0 3 423.586 4.356 40 10 HICBHN CC(=O)N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000019020961 558837748 /nfs/dbraw/zinc/83/77/48/558837748.db2.gz UWTJBCUNKJJXSH-RBBKRZOGSA-N 0 3 412.603 4.223 40 10 HICBHN CN(CCO)c1ccc(CN2CCC(c3cccc(Nc4ccccn4)n3)CC2)cc1 ZINC000257281777 568798969 /nfs/dbraw/zinc/79/89/69/568798969.db2.gz OQZFKTPMMQJGOY-UHFFFAOYSA-N 0 3 417.557 4.028 40 10 HICBHN CNc1cc(CN(C)Cc2ccc3c(c2)CCCN3C(C)C)nc([C@H]2CCCCN2)n1 ZINC000257303532 568805515 /nfs/dbraw/zinc/80/55/15/568805515.db2.gz SHPJKMLELZVSQP-JOCHJYFZSA-N 0 3 422.621 4.126 40 10 HICBHN O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000044910631 526681637 /nfs/dbraw/zinc/68/16/37/526681637.db2.gz JYOAJILIOUJICK-JOCHJYFZSA-N 0 3 409.549 4.344 40 10 HICBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)c(C)c1 ZINC000013513227 558835638 /nfs/dbraw/zinc/83/56/38/558835638.db2.gz BLQLYXPJSHXHPC-VJBWXMMDSA-N 0 3 414.461 4.060 40 10 HICBHN CC(C)CN(CC(C)C)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000031853080 519713429 /nfs/dbraw/zinc/71/34/29/519713429.db2.gz IZJNYQUTEWTJRT-RQZCQDPDSA-N 0 3 407.561 4.368 40 10 HICBHN O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000044910634 526681747 /nfs/dbraw/zinc/68/17/47/526681747.db2.gz JYOAJILIOUJICK-QFIPXVFZSA-N 0 3 409.549 4.344 40 10 HICBHN CC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000005008947 557625199 /nfs/dbraw/zinc/62/51/99/557625199.db2.gz VGOQIGILSSXAAA-UHFFFAOYSA-N 0 3 420.494 4.462 40 10 HICBHN CCN(CC)c1ccc(CN2CCC(c3noc(-c4ccccn4)n3)CC2)c(OC)c1 ZINC000012222119 558356146 /nfs/dbraw/zinc/35/61/46/558356146.db2.gz SSQCCLLDAXWHQG-UHFFFAOYSA-N 0 3 421.545 4.366 40 10 HICBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)c(C)c1 ZINC000005046922 568431738 /nfs/dbraw/zinc/43/17/38/568431738.db2.gz BLQLYXPJSHXHPC-ZLNRFVROSA-N 0 3 414.461 4.060 40 10 HICBHN C[NH+](C)Cc1cc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)ccc1[O-] ZINC000257210987 568779417 /nfs/dbraw/zinc/77/94/17/568779417.db2.gz BWZCEGMPTQYZCN-XWVZOOPGSA-N 0 3 408.542 4.273 40 10 HICBHN CCN1CCCc2cc(CN3CCC(NC(C)=O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019527295 558908279 /nfs/dbraw/zinc/90/82/79/558908279.db2.gz YLPFHLPSSVNCMN-UHFFFAOYSA-N 0 3 409.549 4.226 40 10 HICBHN COc1cccc(-n2c(C)cc(CN(Cc3ccc4c(c3)OCO4)C[C@H](C)O)c2C)c1 ZINC000013991935 560831444 /nfs/dbraw/zinc/83/14/44/560831444.db2.gz IJETYEGKNTUBCO-SFHVURJKSA-N 0 3 422.525 4.214 40 10 HICBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1 ZINC000223265149 568543278 /nfs/dbraw/zinc/54/32/78/568543278.db2.gz NEEMCBAKRDOZJI-DHIUTWEWSA-N 0 3 419.598 4.023 40 10 HICBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102695038 559151957 /nfs/dbraw/zinc/15/19/57/559151957.db2.gz VVTBDKZUBGFWKV-ACRUOGEOSA-N 0 3 420.852 4.097 40 10 HICBHN CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc3c(c2)CC[C@H](C)N3C)CC1 ZINC000019497224 558896137 /nfs/dbraw/zinc/89/61/37/558896137.db2.gz BEPFDYGEPVSXGF-SFHVURJKSA-N 0 3 409.549 4.224 40 10 HICBHN CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc3c(c2)CC[C@@H](C)N3C)CC1 ZINC000019497223 558896141 /nfs/dbraw/zinc/89/61/41/558896141.db2.gz BEPFDYGEPVSXGF-GOSISDBHSA-N 0 3 409.549 4.224 40 10 HICBHN COc1cccc(-n2c(C)cc(CN(Cc3ccc4c(c3)OCO4)C[C@@H](C)O)c2C)c1 ZINC000013991932 560831481 /nfs/dbraw/zinc/83/14/81/560831481.db2.gz IJETYEGKNTUBCO-GOSISDBHSA-N 0 3 422.525 4.214 40 10 HICBHN CC(=O)N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000019020956 558837800 /nfs/dbraw/zinc/83/78/00/558837800.db2.gz UWTJBCUNKJJXSH-IFMALSPDSA-N 0 3 412.603 4.223 40 10 HICBHN CCOCc1cc(CN[C@@H]2CCCN(C(C)=O)[C@H]2c2ccc(C)s2)ccc1OC ZINC000019531198 558911927 /nfs/dbraw/zinc/91/19/27/558911927.db2.gz OTKORBCTSMJYQU-NFBKMPQASA-N 0 3 416.587 4.443 40 10 HICBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102004889 560852327 /nfs/dbraw/zinc/85/23/27/560852327.db2.gz KKOPTGTXDAZBJH-ACRUOGEOSA-N 0 3 420.852 4.097 40 10 HICBHN O=C1C(=Cc2cc3c4c(c2O)CCCN4CCC3)SC(=S)N1Cc1ccccc1 ZINC000102763402 559152575 /nfs/dbraw/zinc/15/25/75/559152575.db2.gz HQBWGHPWXOELEN-UYRXBGFRSA-N 0 3 422.575 4.492 40 10 HICBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000005296717 568443193 /nfs/dbraw/zinc/44/31/93/568443193.db2.gz NVMAYDQLCQMJDL-ZRBLBEILSA-N 0 3 414.461 4.006 40 10 HICBHN CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(Cc2ccccc2O)CC[C@@]1(C)O ZINC000604383331 568489623 /nfs/dbraw/zinc/48/96/23/568489623.db2.gz WKROZAUXIOEREM-QNWVGRARSA-N 0 3 416.587 4.073 40 10 biogenic,in-vitro HICBHN Oc1c([C@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192749 558344797 /nfs/dbraw/zinc/34/47/97/558344797.db2.gz YGYWNPWQAYZHAS-RUZDIDTESA-N 0 3 410.521 4.243 40 10 HICBHN CC(C)C(=O)N[C@]1(C)C[C@H](c2ccc([O-])c(C[NH+](C)C)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257301926 568804887 /nfs/dbraw/zinc/80/48/87/568804887.db2.gz SAPBGRQWMXHNAA-DSQRQMGKSA-N 0 3 402.579 4.251 40 10 HICBHN Cc1nc2sccn2c1CN(CCCn1ccnc1)Cc1ccc(N(C)C)cc1 ZINC000043277736 527210606 /nfs/dbraw/zinc/21/06/06/527210606.db2.gz PUJBDCOWOKTNKA-UHFFFAOYSA-N 0 3 408.575 4.059 40 10 HICBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)c(C)c1 ZINC000100900696 558801465 /nfs/dbraw/zinc/80/14/65/558801465.db2.gz BLQLYXPJSHXHPC-VABKMULXSA-N 0 3 414.461 4.060 40 10 HICBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000013787673 558873022 /nfs/dbraw/zinc/87/30/22/558873022.db2.gz NVMAYDQLCQMJDL-VABKMULXSA-N 0 3 414.461 4.006 40 10 HICBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102695040 559151983 /nfs/dbraw/zinc/15/19/83/559151983.db2.gz VVTBDKZUBGFWKV-HKBOAZHASA-N 0 3 420.852 4.097 40 10 HICBHN Oc1c([C@@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192751 558344790 /nfs/dbraw/zinc/34/47/90/558344790.db2.gz YGYWNPWQAYZHAS-VWLOTQADSA-N 0 3 410.521 4.243 40 10 HICBHN O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102004899 559148895 /nfs/dbraw/zinc/14/88/95/559148895.db2.gz KKOPTGTXDAZBJH-HKBOAZHASA-N 0 3 420.852 4.097 40 10 HICBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102004899 559148896 /nfs/dbraw/zinc/14/88/96/559148896.db2.gz KKOPTGTXDAZBJH-HKBOAZHASA-N 0 3 420.852 4.097 40 10 HICBHN Cc1cc(N2CCCC2)c(F)cc1CN1C[C@H]2CCC[C@@H](C1)C2(O)c1ccccn1 ZINC000012135154 558333526 /nfs/dbraw/zinc/33/35/26/558333526.db2.gz GUSAQHYZKMHMOG-KEVCNVLYSA-N 0 3 409.549 4.249 40 10 HICBHN CC(=O)NC1(c2ccccc2F)CCN(Cc2ccc(N3CCCC3)c(C)c2)CC1 ZINC000012328214 558383553 /nfs/dbraw/zinc/38/35/53/558383553.db2.gz WTNOIHBPAIBJPE-UHFFFAOYSA-N 0 3 409.549 4.362 40 10 HICBHN Cc1cc(N2CCCC2)c(F)cc1CN1CCC(O)(Cn2cnc3ccccc32)CC1 ZINC000019567053 558926498 /nfs/dbraw/zinc/92/64/98/558926498.db2.gz IROSNRKTJHOYRX-UHFFFAOYSA-N 0 3 422.548 4.111 40 10 HICBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1 ZINC000223265312 568543291 /nfs/dbraw/zinc/54/32/91/568543291.db2.gz NEEMCBAKRDOZJI-GOTSBHOMSA-N 0 3 419.598 4.023 40 10 HICBHN O=C(NCc1ccc(N2CCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000044910684 526682395 /nfs/dbraw/zinc/68/23/95/526682395.db2.gz SNMOUGGACHIFHK-UHFFFAOYSA-N 0 3 409.549 4.344 40 10 HICBHN OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000031483558 558750769 /nfs/dbraw/zinc/75/07/69/558750769.db2.gz WFPIAZLQTJBIFN-BLLMUTORSA-N 0 3 400.975 4.236 40 10 in-man HICBHN CNc1cc(CN(C)Cc2ccc3c(c2)CCCN3C(C)C)nc([C@@H]2CCCCN2)n1 ZINC000019709934 569348137 /nfs/dbraw/zinc/34/81/37/569348137.db2.gz SHPJKMLELZVSQP-QFIPXVFZSA-N 0 3 422.621 4.126 40 10 HICBHN CC(C)CN(CC(C)C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000031853077 519713156 /nfs/dbraw/zinc/71/31/56/519713156.db2.gz IZJNYQUTEWTJRT-MFOYZWKCSA-N 0 3 407.561 4.368 40 10 HICBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000100897163 558800976 /nfs/dbraw/zinc/80/09/76/558800976.db2.gz NVMAYDQLCQMJDL-VJBWXMMDSA-N 0 3 414.461 4.006 40 10 HICBHN CC(=O)N[C@H](c1nccs1)[C@H]1CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000019020959 558837803 /nfs/dbraw/zinc/83/78/03/558837803.db2.gz UWTJBCUNKJJXSH-UNMCSNQZSA-N 0 3 412.603 4.223 40 10 HICBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1 ZINC000223265198 568543336 /nfs/dbraw/zinc/54/33/36/568543336.db2.gz NEEMCBAKRDOZJI-PKTZIBPZSA-N 0 3 419.598 4.023 40 10 HICBHN