smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S1(=O)C[C@@H](O)[C@@H](NCCO)C1 1771809 571783885 /nfs/dbraw/zinc/78/38/85/571783885.db2.gz NAEPTSKEUROVQX-NTSWFWBYSA-N 0 1 195.240 -2.274 50 0 in-vitro AAAAMN CN1OC[C@H](N)C1=O 3641268 571818899 /nfs/dbraw/zinc/81/88/99/571818899.db2.gz SKBRWWAAKYUZEW-VKHMYHEASA-N 0 1 116.120 -1.283 50 0 AAAAMN CN1OC[C@@H](N)C1=O 3641269 571819133 /nfs/dbraw/zinc/81/91/33/571819133.db2.gz SKBRWWAAKYUZEW-GSVOUGTGSA-N 0 1 116.120 -1.283 50 0 AAAAMN C[C@@]1(C(=O)NCCO)CNCCO1 19686436 486712863 /nfs/dbraw/zinc/71/28/63/486712863.db2.gz MLFJFOORFIBSPP-QMMMGPOBSA-N 0 1 188.227 -1.527 50 0 AAAAMN C[C@]1(C(=O)NCCO)CNCCO1 19686438 486713148 /nfs/dbraw/zinc/71/31/48/486713148.db2.gz MLFJFOORFIBSPP-MRVPVSSYSA-N 0 1 188.227 -1.527 50 0 AAAAMN Nc1n[nH]c(NCCO)n1 85420714 486867722 /nfs/dbraw/zinc/86/77/22/486867722.db2.gz DWDAHUISFBDIKL-UHFFFAOYSA-N 0 1 143.150 -1.209 50 0 AAAAMN COC[C@@H](N)C(=O)N1CCOCC1 88002119 486904738 /nfs/dbraw/zinc/90/47/38/486904738.db2.gz DHDWTLAAMGLTNN-SSDOTTSWSA-N 0 1 188.227 -1.181 50 0 AAAAMN COC[C@H](N)C(=O)N1CCOCC1 88002118 486905003 /nfs/dbraw/zinc/90/50/03/486905003.db2.gz DHDWTLAAMGLTNN-ZETCQYMHSA-N 0 1 188.227 -1.181 50 0 AAAAMN CNC(=O)NC[C@@H]1COCCN1 234360768 325631421 /nfs/dbraw/zinc/63/14/21/325631421.db2.gz VVZFLEPOBDWSFF-ZCFIWIBFSA-N 0 1 173.216 -1.096 50 0 AAAAMN CNC(=O)[C@@H](N)[C@@H](C)O 1510568 342946128 /nfs/dbraw/zinc/94/61/28/342946128.db2.gz NHXXBNOVHYPMHZ-DMTCNVIQSA-N 0 1 132.163 -1.560 50 0 in-vitro AAAAMN NCC(=O)CN 1558643 342947049 /nfs/dbraw/zinc/94/70/49/342947049.db2.gz RSBQFKJVGZVGFM-UHFFFAOYSA-N 0 1 88.110 -1.527 50 0 in-vitro AAAAMN CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 3795332 342984457 /nfs/dbraw/zinc/98/44/57/342984457.db2.gz AAKDPDFZMNYDLR-XZBKPIIZSA-N 0 1 177.200 -2.625 50 0 biogenic,in-vitro AAAAMN Cc1nc2c(=O)[nH]c(N)nc2[nH]c1=O 5503697 343003929 /nfs/dbraw/zinc/00/39/29/343003929.db2.gz 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CN1CCN[C@H]2CS(=O)(=O)C[C@H]21 253495920 167918526 /nfs/dbraw/zinc/91/85/26/167918526.db2.gz WBWUZBIWPSLOKX-NKWVEPMBSA-N 0 1 190.268 -1.313 50 0 AAAAMN CNC(=O)[C@H]1CNCCO1 19686010 167973429 /nfs/dbraw/zinc/97/34/29/167973429.db2.gz JOFDGSQZWZFPJC-RXMQYKEDSA-N 0 1 144.174 -1.279 50 0 in-vitro AAAAMN CNC(=O)[C@H]1CCCN1C(=O)CN 37826628 167974297 /nfs/dbraw/zinc/97/42/97/167974297.db2.gz ANDKBZLPZXKZJN-ZCFIWIBFSA-N 0 1 185.227 -1.318 50 0 AAAAMN CNCc1nnnn1C 52329856 168024699 /nfs/dbraw/zinc/02/46/99/168024699.db2.gz UCMFGLAEQNQETA-UHFFFAOYSA-N 0 1 127.151 -1.071 50 0 in-vitro AAAAMN C[NH2+][C@@H](CN)C(=O)[O-] 78724301 168036617 /nfs/dbraw/zinc/03/66/17/168036617.db2.gz LYESEIVAYITDEH-VKHMYHEASA-N 0 1 118.136 -1.382 50 0 biogenic,in-vitro AAAAMN C[NH2+][C@H](CN)C(=O)[O-] 78724303 168054406 /nfs/dbraw/zinc/05/44/06/168054406.db2.gz LYESEIVAYITDEH-GSVOUGTGSA-N 0 1 118.136 -1.382 50 0 biogenic,in-vitro AAAAMN COC(=O)C1(N)CNC1 95627132 168081484 /nfs/dbraw/zinc/08/14/84/168081484.db2.gz 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AAAAMN C[C@@H](O)[C@@H](N)C(N)=O 4761899 168397618 /nfs/dbraw/zinc/39/76/18/168397618.db2.gz PZUOEYPTQJILHP-PWNYCUMCSA-N 0 1 118.136 -1.820 50 0 AAAAMN C[C@@H](O)[C@H](N)C(N)=O 2046871 168399145 /nfs/dbraw/zinc/39/91/45/168399145.db2.gz PZUOEYPTQJILHP-GBXIJSLDSA-N 0 1 118.136 -1.820 50 0 in-vitro AAAAMN Cn1[nH]cc2c(=O)n(C)c(=O)nc1-2 100493612 169029755 /nfs/dbraw/zinc/02/97/55/169029755.db2.gz BJYYKIQTSUKWOV-UHFFFAOYSA-N 0 1 180.167 -1.088 50 0 AAAAMN Cn1c(CN)n[nH]c1=O 125445741 169033068 /nfs/dbraw/zinc/03/30/68/169033068.db2.gz ANWXQDLGWBYZCS-UHFFFAOYSA-N 0 1 128.135 -1.433 50 0 in-vitro AAAAMN Cn1c(O)cc(=O)n(C)c1=O 39951559 169034388 /nfs/dbraw/zinc/03/43/88/169034388.db2.gz VNZLHJYVIBXTIT-UHFFFAOYSA-N 0 1 156.141 -1.210 50 0 AAAAMN Cn1c(O)c(C(N)=O)c(=O)n(C)c1=O 14982354 169035138 /nfs/dbraw/zinc/03/51/38/169035138.db2.gz IBLDLXDKNSZENA-UHFFFAOYSA-N 0 1 199.166 -2.112 50 0 AAAAMN Cn1cnnc1[C@@H](N)CO 54497516 169059912 /nfs/dbraw/zinc/05/99/12/169059912.db2.gz 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/nfs/dbraw/zinc/14/66/89/169146689.db2.gz WMAMHPZDNSKTLX-UHFFFAOYSA-N 0 1 157.173 -2.097 50 0 in-vitro AAAAMN NC(=O)CCN1CCN(C=O)CC1 38534986 169149794 /nfs/dbraw/zinc/14/97/94/169149794.db2.gz UHMFOVADTARREI-UHFFFAOYSA-N 0 1 185.227 -1.364 50 0 AAAAMN NC(=O)CN1CCC[C@H](C(N)=O)C1 48582873 169151109 /nfs/dbraw/zinc/15/11/09/169151109.db2.gz NEVAUJQGKISJCI-LURJTMIESA-N 0 1 185.227 -1.331 50 0 AAAAMN NC(=O)CN1CCC[C@@H](C(N)=O)C1 48582877 169152231 /nfs/dbraw/zinc/15/22/31/169152231.db2.gz NEVAUJQGKISJCI-ZCFIWIBFSA-N 0 1 185.227 -1.331 50 0 AAAAMN NC(=O)C[C@@H]1COCCN1 83146598 169152774 /nfs/dbraw/zinc/15/27/74/169152774.db2.gz BVNDTXAUGCRSIA-RXMQYKEDSA-N 0 1 144.174 -1.150 50 0 AAAAMN NC(=O)C[C@H]1COCCN1 83146597 169155091 /nfs/dbraw/zinc/15/50/91/169155091.db2.gz BVNDTXAUGCRSIA-YFKPBYRVSA-N 0 1 144.174 -1.150 50 0 AAAAMN NC(=O)Cc1nnc[nH]1 35146883 169155653 /nfs/dbraw/zinc/15/56/53/169155653.db2.gz HVJKVFXYRYHZQF-UHFFFAOYSA-N 0 1 126.119 -1.168 50 0 AAAAMN NC(=O)N1CCNCC1 1556606 169156907 /nfs/dbraw/zinc/15/69/07/169156907.db2.gz IVXQBCUBSIPQGU-UHFFFAOYSA-N 0 1 129.163 -1.030 50 0 in-vitro AAAAMN NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 5955080 169159312 /nfs/dbraw/zinc/15/93/12/169159312.db2.gz UMMQVDUMUMBTAV-YFKPBYRVSA-N 0 1 154.173 -1.235 50 0 in-vitro AAAAMN NC(=O)[C@@H]1Cc2nc[nH]c2CN1 34385468 169160576 /nfs/dbraw/zinc/16/05/76/169160576.db2.gz PKHMCXYXGDYUJF-YFKPBYRVSA-N 0 1 166.184 -1.091 50 0 biogenic,in-vitro AAAAMN NC(=O)[C@@H]1CNCCC1=O 100191301 169161149 /nfs/dbraw/zinc/16/11/49/169161149.db2.gz LUAVEHIEIBFQEL-SCSAIBSYSA-N 0 1 142.158 -1.350 50 0 AAAAMN NC(=O)[C@@H]1CNCCO1 19686020 169161523 /nfs/dbraw/zinc/16/15/23/169161523.db2.gz LSNOAQQZECGQNS-BYPYZUCNSA-N 0 1 130.147 -1.540 50 0 in-vitro AAAAMN NC(=O)[C@@]1(N)CCOC1 82427125 169163210 /nfs/dbraw/zinc/16/32/10/169163210.db2.gz UYZGJJIHZKHDTQ-RXMQYKEDSA-N 0 1 130.147 -1.411 50 0 AAAAMN NC(=O)[C@H]1CNCCO1 19686022 169163386 /nfs/dbraw/zinc/16/33/86/169163386.db2.gz LSNOAQQZECGQNS-SCSAIBSYSA-N 0 1 130.147 -1.540 50 0 in-vitro AAAAMN NC(=O)[C@]1(N)CCOC1 82427123 169163648 /nfs/dbraw/zinc/16/36/48/169163648.db2.gz UYZGJJIHZKHDTQ-YFKPBYRVSA-N 0 1 130.147 -1.411 50 0 AAAAMN NC(=O)[C@H]1Cc2nc[nH]c2CN1 34385467 169163943 /nfs/dbraw/zinc/16/39/43/169163943.db2.gz PKHMCXYXGDYUJF-RXMQYKEDSA-N 0 1 166.184 -1.091 50 0 biogenic,in-vitro AAAAMN NC(=O)c1c(N)[nH]c(N)nc1=O 12505461 169164607 /nfs/dbraw/zinc/16/46/07/169164607.db2.gz BKENMMXTLLQETO-UHFFFAOYSA-N 0 1 169.144 -1.967 50 0 AAAAMN NC(=O)[C@H]1CNCCC1=O 100191299 169164653 /nfs/dbraw/zinc/16/46/53/169164653.db2.gz LUAVEHIEIBFQEL-BYPYZUCNSA-N 0 1 142.158 -1.350 50 0 AAAAMN NC1(CCO)CS(=O)(=O)C1 212221311 169169269 /nfs/dbraw/zinc/16/92/69/169169269.db2.gz QQZYMXZAWMIWPB-UHFFFAOYSA-N 0 1 165.214 -1.505 50 0 AAAAMN NC1CS(=O)(=O)C1 62712735 169173283 /nfs/dbraw/zinc/17/32/83/169173283.db2.gz QYOJSNPPGRBNJR-UHFFFAOYSA-N 0 1 121.161 -1.258 50 0 in-vitro AAAAMN NCC(=O)N1CCNC(=O)C1 19512728 169175282 /nfs/dbraw/zinc/17/52/82/169175282.db2.gz MLLGOSAGNRZBRA-UHFFFAOYSA-N 0 1 157.173 -2.097 50 0 in-vitro AAAAMN NCC(=O)NCC(N)=O 1605642 169175332 /nfs/dbraw/zinc/17/53/32/169175332.db2.gz DJGACOXTAHQLTD-UHFFFAOYSA-N 0 1 131.135 -2.453 50 0 in-vitro AAAAMN NCC[NH2+]CCS(=O)(=O)[O-] 38615690 169191375 /nfs/dbraw/zinc/19/13/75/169191375.db2.gz IVGRSQBDVIJNDA-UHFFFAOYSA-N 0 1 168.218 -1.578 50 0 in-vitro AAAAMN [NH3+]CCc1nc([O-])cc(=O)[nH]1 19089248 169200266 /nfs/dbraw/zinc/20/02/66/169200266.db2.gz FOVOXSRFVWPYGG-UHFFFAOYSA-N 0 1 155.157 -1.023 50 0 in-vitro AAAAMN [NH3+]CS(=O)(=O)[O-] 8034708 169201555 /nfs/dbraw/zinc/20/15/55/169201555.db2.gz OBESRABRARNZJB-UHFFFAOYSA-N 0 1 111.122 -1.210 50 0 in-vitro AAAAMN NCc1nc(N)n[nH]1 5561246 169228791 /nfs/dbraw/zinc/22/87/91/169228791.db2.gz YAJUVCFUFFPHBD-UHFFFAOYSA-N 0 1 113.124 -1.154 50 0 in-vitro AAAAMN NCc1nc(N)nc(N)n1 1607506 169228854 /nfs/dbraw/zinc/22/88/54/169228854.db2.gz PWESYANHOIHANF-UHFFFAOYSA-N 0 1 140.150 -1.505 50 0 AAAAMN Nc1nc(=O)c(C[NH3+])n[n-]1 77028820 169229330 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