smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOC(=O)c1ccc([N+](=O)[O-])[nH]1 35454971 572024580 /nfs/dbraw/zinc/02/45/80/572024580.db2.gz CXRGTIPBKQMSKU-UHFFFAOYSA-N 0 1 198.178 1.490 20 5 ADBDMN CC(C)c1nnc([C@@H]2C[C@H]2[N+](=O)[O-])o1 1118425479 1169784572 /nfs/dbraw/zinc/78/45/72/1169784572.db2.gz LLYNQZYUVRCPDM-PHDIDXHHSA-N 0 1 197.194 1.326 20 5 ADBDMN O=[N+]([O-])[C@@H]1C[C@H]1c1nnc(C2CC2)o1 1330067831 1170277447 /nfs/dbraw/zinc/27/74/47/1170277447.db2.gz YLJRIFYLAFUORQ-PHDIDXHHSA-N 0 1 195.178 1.080 20 5 ADBDMN CC1(C)CN(CC[N+](=O)[O-])C1(C)C 1333118748 1170318330 /nfs/dbraw/zinc/31/83/30/1170318330.db2.gz PITWGZPRMCBYDB-UHFFFAOYSA-N 0 1 186.255 1.384 20 5 ADBDMN Cc1nc(C)n(CC[N+](=O)[O-])c1C 1343427525 1170458133 /nfs/dbraw/zinc/45/81/33/1170458133.db2.gz OXFSADRHEJMSNF-UHFFFAOYSA-N 0 1 183.211 1.085 20 5 ADBDMN O=[N+]([O-])CCNCc1ccccc1 687727503 571896574 /nfs/dbraw/zinc/89/65/74/571896574.db2.gz TZMRWJWISZSXRQ-UHFFFAOYSA-N 0 1 180.207 1.053 20 5 ADBDMN Cc1ccccc1CNCC[N+](=O)[O-] 899861221 582563971 /nfs/dbraw/zinc/56/39/71/582563971.db2.gz XPYJKWQNSACXMV-UHFFFAOYSA-N 0 1 194.234 1.361 20 5 ADBDMN O=[N+]([O-])CCNCc1cccs1 899859648 582563348 /nfs/dbraw/zinc/56/33/48/582563348.db2.gz LSGYYCMGANNHAJ-UHFFFAOYSA-N 0 1 186.236 1.114 20 5 ADBDMN O=[N+]([O-])CCNCc1ccc(F)cc1 899861378 582563634 /nfs/dbraw/zinc/56/36/34/582563634.db2.gz ZGCYQYKMMYJVEO-UHFFFAOYSA-N 0 1 198.197 1.192 20 5 ADBDMN Cc1ccc(CNCC[N+](=O)[O-])cc1 899859669 582563762 /nfs/dbraw/zinc/56/37/62/582563762.db2.gz MAEBGFQTAVYSCJ-UHFFFAOYSA-N 0 1 194.234 1.361 20 5 ADBDMN O=[N+]([O-])CCNCc1cccc(F)c1 899869340 582564466 /nfs/dbraw/zinc/56/44/66/582564466.db2.gz CRTWEEIFKQBFGC-UHFFFAOYSA-N 0 1 198.197 1.192 20 5 ADBDMN CC1(C)CN(CC[N+](=O)[O-])[C@H]1C1CC1 899886153 582564627 /nfs/dbraw/zinc/56/46/27/582564627.db2.gz RAPGGKRRDBBURN-VIFPVBQESA-N 0 1 198.266 1.384 20 5 ADBDMN Cc1cccc(CNCC[N+](=O)[O-])c1 899867407 582564778 /nfs/dbraw/zinc/56/47/78/582564778.db2.gz VWNGBOMKUQVVCG-UHFFFAOYSA-N 0 1 194.234 1.361 20 5 ADBDMN O=[N+]([O-])CCN1CC(C2CCCC2)C1 899885187 582564861 /nfs/dbraw/zinc/56/48/61/582564861.db2.gz INPYDDGDWSSKSR-UHFFFAOYSA-N 0 1 198.266 1.385 20 5 ADBDMN CC1(C)CN(CC[N+](=O)[O-])[C@@H]1C1CC1 899885952 582564898 /nfs/dbraw/zinc/56/48/98/582564898.db2.gz RAPGGKRRDBBURN-SECBINFHSA-N 0 1 198.266 1.384 20 5 ADBDMN O=[N+]([O-])CCNCc1ccsc1 899872292 582565019 /nfs/dbraw/zinc/56/50/19/582565019.db2.gz ZUFSZUGACOXWDI-UHFFFAOYSA-N 0 1 186.236 1.114 20 5 ADBDMN O=[N+]([O-])CCN[C@@H]1C[C@H]1c1ccco1 905293659 582645873 /nfs/dbraw/zinc/64/58/73/582645873.db2.gz VTULHLXJMONRAA-HTQZYQBOSA-N 0 1 196.206 1.002 20 5 ADBDMN O=[N+]([O-])CCN[C@@H]1CCCC[C@H]1F 905288937 582647283 /nfs/dbraw/zinc/64/72/83/582647283.db2.gz HJDVJZSYLYHWAW-HTQZYQBOSA-N 0 1 190.218 1.133 20 5 ADBDMN O=C(OC1CCCC1)[C@@H]1CC1[N+](=O)[O-] 840669909 583110455 /nfs/dbraw/zinc/11/04/55/583110455.db2.gz NODUHPSZGRFSHB-HTQZYQBOSA-N 0 1 199.206 1.137 20 5 ADBDMN CC/C=C/COC(=O)[C@@H]1CC1[N+](=O)[O-] 842293877 583123536 /nfs/dbraw/zinc/12/35/36/583123536.db2.gz WKRYAHLGZCRFSQ-ATXJSMISSA-N 0 1 199.206 1.161 20 5 ADBDMN CC/C=C\COC(=O)[C@@H]1CC1[N+](=O)[O-] 842293942 583123538 /nfs/dbraw/zinc/12/35/38/583123538.db2.gz WKRYAHLGZCRFSQ-PYWFFMSPSA-N 0 1 199.206 1.161 20 5 ADBDMN CC1(OC(=O)[C@@H]2CC2[N+](=O)[O-])CCC1 842320986 583123564 /nfs/dbraw/zinc/12/35/64/583123564.db2.gz VCZUQPHCOONITJ-RNFRBKRXSA-N 0 1 199.206 1.137 20 5 ADBDMN CCCCCCN(C)CC(=O)NO 388928717 698002896 /nfs/dbraw/zinc/00/28/96/698002896.db2.gz TVXCQOMZYVLORJ-UHFFFAOYSA-N 0 1 188.271 1.004 20 5 ADBDMN CC(=O)c1cc(O)cc([N+](=O)[O-])c1 36447607 166319108 /nfs/dbraw/zinc/31/91/08/166319108.db2.gz PHAJXVNQZLFROX-UHFFFAOYSA-N 0 1 181.147 1.503 20 5 ADBDMN COc1cc(C)cc(O)c1[N+](=O)[O-] 95830373 168231356 /nfs/dbraw/zinc/23/13/56/168231356.db2.gz AJVCZLVJSCBPDB-UHFFFAOYSA-N 0 1 183.163 1.617 20 5 ADBDMN O=[N+]([O-])c1cc(CNC2CC2)cs1 37472294 171032349 /nfs/dbraw/zinc/03/23/49/171032349.db2.gz PLYNVRHKMWJERS-UHFFFAOYSA-N 0 1 198.247 1.908 20 5 ADBDMN Nc1ccc2[nH]ncc2c1[N+](=O)[O-] 89196606 171133589 /nfs/dbraw/zinc/13/35/89/171133589.db2.gz SXCFLFBEDIPVNW-UHFFFAOYSA-N 0 1 178.151 1.053 20 5 ADBDMN N[C@H](CF)c1cccc([N+](=O)[O-])c1 238685501 325633198 /nfs/dbraw/zinc/63/31/98/325633198.db2.gz PKPFOQIHGBGDRM-MRVPVSSYSA-N 0 1 184.170 1.564 20 5 ADBDMN Cc1cc([N+](=O)[O-])c2cn[nH]c2c1 14984629 343040635 /nfs/dbraw/zinc/04/06/35/343040635.db2.gz DLKUQAHLXGZFPM-UHFFFAOYSA-N 0 1 177.163 1.780 20 5 in-vitro ADBDMN Cc1ccc2[nH]ncc2c1[N+](=O)[O-] 59467710 343345037 /nfs/dbraw/zinc/34/50/37/343345037.db2.gz UZEOSZSIAFIGMI-UHFFFAOYSA-N 0 1 177.163 1.780 20 5 ADBDMN Cc1ccc([N+](=O)[O-])c2cn[nH]c12 79020040 343586555 /nfs/dbraw/zinc/58/65/55/343586555.db2.gz BKEDNDOLNBGUEF-UHFFFAOYSA-N 0 1 177.163 1.780 20 5 ADBDMN O=[N+]([O-])c1ccc(CNCCF)cc1 87774799 343664070 /nfs/dbraw/zinc/66/40/70/343664070.db2.gz RDKUIBJSUZKXQQ-UHFFFAOYSA-N 0 1 198.197 1.654 20 5 ADBDMN O=[N+]([O-])c1cc(O)cnc1Cl 200283561 344362841 /nfs/dbraw/zinc/36/28/41/344362841.db2.gz KGAPHPGFVZTAPP-UHFFFAOYSA-N 0 1 174.543 1.349 20 5 ADBDMN O=Cc1c(O)cccc1[N+](=O)[O-] 85344377 351653648 /nfs/dbraw/zinc/65/36/48/351653648.db2.gz RYWYLFSBHZEAJD-UHFFFAOYSA-N 0 1 167.120 1.113 20 5 ADBDMN N[C@@H](CF)c1ccccc1[N+](=O)[O-] 238575280 351822659 /nfs/dbraw/zinc/82/26/59/351822659.db2.gz LOGCXRKCDXGHRU-ZETCQYMHSA-N 0 1 184.170 1.564 20 5 ADBDMN N[C@@H](CF)c1cccc([N+](=O)[O-])c1 238575070 351822724 /nfs/dbraw/zinc/82/27/24/351822724.db2.gz PKPFOQIHGBGDRM-QMMMGPOBSA-N 0 1 184.170 1.564 20 5 ADBDMN N[C@H](CF)c1ccccc1[N+](=O)[O-] 238685630 351823636 /nfs/dbraw/zinc/82/36/36/351823636.db2.gz LOGCXRKCDXGHRU-SSDOTTSWSA-N 0 1 184.170 1.564 20 5 ADBDMN C[N@@H+](CC[N+](=O)[O-])CC(C)(C)C 929483116 631095702 /nfs/dbraw/zinc/09/57/02/631095702.db2.gz ZMLRKZUGZNVJQL-UHFFFAOYSA-N 0 1 174.244 1.241 20 5 ADBDMN C[C@@H](NCC[N+](=O)[O-])c1ccccc1 930183628 631106992 /nfs/dbraw/zinc/10/69/92/631106992.db2.gz WNTKNBPUFXWSMX-SECBINFHSA-N 0 1 194.234 1.614 20 5 ADBDMN C[C@H](NCC[N+](=O)[O-])c1ccccc1 930183629 631109204 /nfs/dbraw/zinc/10/92/04/631109204.db2.gz WNTKNBPUFXWSMX-VIFPVBQESA-N 0 1 194.234 1.614 20 5 ADBDMN O=[N+]([O-])CCN1C[C@@H]2CCCC[C@@H]21 930894431 631118702 /nfs/dbraw/zinc/11/87/02/631118702.db2.gz KZPSUZRKUJTWRP-IUCAKERBSA-N 0 1 184.239 1.138 20 5 ADBDMN CC1(F)CCN(CC[N+](=O)[O-])CC1 931502029 631125070 /nfs/dbraw/zinc/12/50/70/631125070.db2.gz IECYJMRMBMCCQP-UHFFFAOYSA-N 0 1 190.218 1.087 20 5 ADBDMN