smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)[N@@H+]2C1 ZINC000012530462 207321240 /nfs/dbraw/zinc/32/12/40/207321240.db2.gz WRIYQCKOPQCHDB-BBWFWOEESA-N 1 1 388.468 -0.213 10 0 GBAEMO COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)[N@H+]2C1 ZINC000012530462 207321236 /nfs/dbraw/zinc/32/12/36/207321236.db2.gz WRIYQCKOPQCHDB-BBWFWOEESA-N 1 1 388.468 -0.213 10 0 GBAEMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC(C)C)[N@@H+]2C1 ZINC000015707433 291095160 /nfs/dbraw/zinc/09/51/60/291095160.db2.gz HBLLPSUFZVCCEY-MJBXVCDLSA-N 1 1 385.534 -0.657 10 0 GBAEMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC(C)C)[N@H+]2C1 ZINC000015707433 291095159 /nfs/dbraw/zinc/09/51/59/291095159.db2.gz HBLLPSUFZVCCEY-MJBXVCDLSA-N 1 1 385.534 -0.657 10 0 GBAEMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)[N@@H+]2C1 ZINC000015707529 291095166 /nfs/dbraw/zinc/09/51/66/291095166.db2.gz IMXIDKNYYBDZGB-ZNMIVQPWSA-N 1 1 397.545 -0.559 10 0 GBAEMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)[N@H+]2C1 ZINC000015707529 291095165 /nfs/dbraw/zinc/09/51/65/291095165.db2.gz IMXIDKNYYBDZGB-ZNMIVQPWSA-N 1 1 397.545 -0.559 10 0 GBAEMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)[N@@H+]2C1 ZINC000015708241 291094141 /nfs/dbraw/zinc/09/41/41/291094141.db2.gz UWBNBSNLSUTSAR-ZNMIVQPWSA-N 1 1 381.477 -0.726 10 0 biogenic GBAEMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)[N@H+]2C1 ZINC000015708241 291094139 /nfs/dbraw/zinc/09/41/39/291094139.db2.gz UWBNBSNLSUTSAR-ZNMIVQPWSA-N 1 1 381.477 -0.726 10 0 biogenic GBAEMO CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015868904 207066775 /nfs/dbraw/zinc/06/67/75/207066775.db2.gz KXWJFTMNTMOPKA-UHFFFAOYSA-N 1 1 391.515 -0.059 10 0 GBAEMO COCCn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c1=O ZINC000020116997 210318846 /nfs/dbraw/zinc/31/88/46/210318846.db2.gz SKSVLQBWSRRWHK-UHFFFAOYSA-N 1 1 390.440 -0.212 10 0 GBAEMO COc1cc2[nH]c(=O)n(CCC(=O)N3CC[NH+](C)CC3)c(=O)c2cc1OC ZINC000020117045 207179271 /nfs/dbraw/zinc/17/92/71/207179271.db2.gz GFPHDWGHCTXXBB-UHFFFAOYSA-N 1 1 376.413 -0.129 10 0 GBAEMO CC(C)CCn1c(CN2CC[NH+](CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020235366 210323938 /nfs/dbraw/zinc/32/39/38/210323938.db2.gz QLSBTIKUBHIQSK-UHFFFAOYSA-N 1 1 392.504 -0.410 10 0 GBAEMO CN1[C@@H]2CC[N@H+](C3CCOCC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[C@@H](O)C1 ZINC000020464578 205921709 /nfs/dbraw/zinc/92/17/09/205921709.db2.gz IRMRWWCXKWSEHS-FAJBIJEISA-N 1 1 394.516 -0.588 10 0 GBAEMO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034241936 206305203 /nfs/dbraw/zinc/30/52/03/206305203.db2.gz CHWRZUGUMAMTFC-IHRRRGAJSA-N 1 1 382.465 -0.881 10 0 GBAEMO O=C(NC1=CNN/C1=C1/N=c2ccc(C[NH+]3CCOCC3)cc2=N1)NC1CC1 ZINC000034637502 570275143 /nfs/dbraw/zinc/27/51/43/570275143.db2.gz VRXXZJLHPWWXIX-ZCXUNETKSA-N 1 1 381.440 -0.649 10 0 in-vitro GBAEMO CCn1c(=O)cc(C(=O)N2CC[NH+](CC)CC2)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422340 570354357 /nfs/dbraw/zinc/35/43/57/570354357.db2.gz VMCKKTJJLDEBAQ-UHFFFAOYSA-N 1 1 389.456 -0.321 10 0 GBAEMO CN1[C@@H]2CC[N@H+](C3CCOCC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000035442499 212118838 /nfs/dbraw/zinc/11/88/38/212118838.db2.gz BTZIFRYILOXEEC-SCTDSRPQSA-N 1 1 394.516 -0.323 10 0 GBAEMO CS(=O)(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2CN1CCN(c2ncccn2)CC1 ZINC000067870864 291095720 /nfs/dbraw/zinc/09/57/20/291095720.db2.gz KVKGRHOLHZFAKC-YESZJQIVSA-N 1 1 394.545 -0.142 10 0 biogenic GBAEMO NC(=O)CN1c2ccccc2[C@]2(CC[N@H+](Cc3cc4n(n3)CCNC4)C2)C1=O ZINC000072146934 211075576 /nfs/dbraw/zinc/07/55/76/211075576.db2.gz SPSITLOUWURBTC-HXUWFJFHSA-N 1 1 380.452 -0.038 10 0 GBAEMO NC(=O)CN1c2ccccc2[C@]2(CC[N@@H+](Cc3cc4n(n3)CCNC4)C2)C1=O ZINC000072146934 211075577 /nfs/dbraw/zinc/07/55/77/211075577.db2.gz SPSITLOUWURBTC-HXUWFJFHSA-N 1 1 380.452 -0.038 10 0 GBAEMO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)Cc2c[nH]c(=O)[nH]c2=O)C[N@H+]1C(C)C ZINC000095500456 222334077 /nfs/dbraw/zinc/33/40/77/222334077.db2.gz KWPPVCORKMYKMB-KGLIPLIRSA-N 1 1 379.461 -0.558 10 0 GBAEMO CCNC(=O)[C@@H]1C[C@@H](NC(=O)Cn2nc(C)cc2N)C[N@H+]1C1CCOCC1 ZINC000095504133 211254614 /nfs/dbraw/zinc/25/46/14/211254614.db2.gz YYQPLLVYRJZRGJ-HIFRSBDPSA-N 1 1 378.477 -0.352 10 0 GBAEMO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2nccn2C)C[N@H+]1CCC(=O)NC(C)C ZINC000096137550 211305643 /nfs/dbraw/zinc/30/56/43/211305643.db2.gz DSBBUZNVXCALFP-KBPBESRZSA-N 1 1 378.477 -0.356 10 0 GBAEMO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2nccn2C)C[N@@H+]1CCC(=O)NC(C)C ZINC000096137550 211305639 /nfs/dbraw/zinc/30/56/39/211305639.db2.gz DSBBUZNVXCALFP-KBPBESRZSA-N 1 1 378.477 -0.356 10 0 GBAEMO CCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2cccnc2=O)C[N@H+]1C1CCOCC1 ZINC000096153346 211311131 /nfs/dbraw/zinc/31/11/31/211311131.db2.gz NEFHBYHCAZOEQB-ZFWWWQNUSA-N 1 1 377.445 -0.883 10 0 GBAEMO CCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2ccccc2=O)C[N@H+]1C1CCOCC1 ZINC000097575153 208356623 /nfs/dbraw/zinc/35/66/23/208356623.db2.gz IOBBAFQFAZXZKI-HOCLYGCPSA-N 1 1 376.457 -0.278 10 0 GBAEMO CN(C)C(=O)Cn1cc(C(=O)N2CCN(C3C[C@H]4CC[C@@H](C3)[N@@H+]4C)CC2)nn1 ZINC000154548368 1072442115 /nfs/dbraw/zinc/44/21/15/1072442115.db2.gz KKBARMIVMTYTAM-XYPWUTKMSA-N 1 1 389.504 -0.251 10 0 GBAEMO Cn1c2[nH]c(CN3CCCC[C@H](N4CC[NH+](C)CC4)C3)nc2c(=O)n(C)c1=O ZINC000162053705 1073563120 /nfs/dbraw/zinc/56/31/20/1073563120.db2.gz BKXMWUAZVFBNCG-AWEZNQCLSA-N 1 1 389.504 -0.438 10 0 GBAEMO Cn1c2[nH]c(CN3CCCC[C@@H](N4CC[NH+](C)CC4)C3)nc2c(=O)n(C)c1=O ZINC000162053809 1073562755 /nfs/dbraw/zinc/56/27/55/1073562755.db2.gz BKXMWUAZVFBNCG-CQSZACIVSA-N 1 1 389.504 -0.438 10 0 GBAEMO C[C@@H]1C[N@H+](C2CCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CC2)CCO1 ZINC000171749690 1073843864 /nfs/dbraw/zinc/84/38/64/1073843864.db2.gz BTZGOAYPLHJZAU-GFCCVEGCSA-N 1 1 376.461 -0.355 10 0 GBAEMO C[C@H]1C[N@H+](C2CCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CC2)CCO1 ZINC000171749695 1073843222 /nfs/dbraw/zinc/84/32/22/1073843222.db2.gz BTZGOAYPLHJZAU-LBPRGKRZSA-N 1 1 376.461 -0.355 10 0 GBAEMO Cn1cc(S(=O)(=O)NCC[NH+]2CCC(c3ccnn3CCO)CC2)cn1 ZINC000173607123 1073857541 /nfs/dbraw/zinc/85/75/41/1073857541.db2.gz HGHODEQJRSIOEO-UHFFFAOYSA-N 1 1 382.490 -0.233 10 0 GBAEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)Cn2cc(Br)c(=O)[nH]c2=O)cn1 ZINC000181327439 530328714 /nfs/dbraw/zinc/32/87/14/530328714.db2.gz RHEJJCGBMFSBBY-NSHDSACASA-N 1 1 397.233 -0.794 10 0 GBAEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)Cn2cc(Br)c(=O)[nH]c2=O)cn1 ZINC000181327458 530328621 /nfs/dbraw/zinc/32/86/21/530328621.db2.gz RHEJJCGBMFSBBY-LLVKDONJSA-N 1 1 397.233 -0.794 10 0 GBAEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cn1 ZINC000181354267 1073868568 /nfs/dbraw/zinc/86/85/68/1073868568.db2.gz GNXFQNOHBHLNCN-AWEZNQCLSA-N 1 1 383.412 -0.848 10 0 GBAEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cn1 ZINC000181354288 1073868525 /nfs/dbraw/zinc/86/85/25/1073868525.db2.gz GNXFQNOHBHLNCN-CQSZACIVSA-N 1 1 383.412 -0.848 10 0 GBAEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cn1 ZINC000181376019 1073869104 /nfs/dbraw/zinc/86/91/04/1073869104.db2.gz OMRULTNSWVJLKB-AWEZNQCLSA-N 1 1 383.412 -0.848 10 0 GBAEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cn1 ZINC000181376036 1073869247 /nfs/dbraw/zinc/86/92/47/1073869247.db2.gz OMRULTNSWVJLKB-CQSZACIVSA-N 1 1 383.412 -0.848 10 0 GBAEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cn1 ZINC000181399724 1073868908 /nfs/dbraw/zinc/86/89/08/1073868908.db2.gz GPQXSGVEBSYFOF-INIZCTEOSA-N 1 1 382.424 -0.014 10 0 GBAEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cn1 ZINC000181399741 1073869437 /nfs/dbraw/zinc/86/94/37/1073869437.db2.gz GPQXSGVEBSYFOF-MRXNPFEDSA-N 1 1 382.424 -0.014 10 0 GBAEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cn1 ZINC000181413800 1073870517 /nfs/dbraw/zinc/87/05/17/1073870517.db2.gz ZNUJBNPUCKBSMW-INIZCTEOSA-N 1 1 382.424 -0.014 10 0 GBAEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cn1 ZINC000181413820 1073869890 /nfs/dbraw/zinc/86/98/90/1073869890.db2.gz ZNUJBNPUCKBSMW-MRXNPFEDSA-N 1 1 382.424 -0.014 10 0 GBAEMO C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCCNC(=O)c3ccn[nH]3)C2)CC1 ZINC000181867244 1073870744 /nfs/dbraw/zinc/87/07/44/1073870744.db2.gz QHFLRJGDOJJYTL-OAHLLOKOSA-N 1 1 377.493 -0.049 10 0 GBAEMO C[NH+]1CCN([C@H]2CCCCN(C(=O)NCCNC(=O)c3ccn[nH]3)C2)CC1 ZINC000181867258 1073870374 /nfs/dbraw/zinc/87/03/74/1073870374.db2.gz QHFLRJGDOJJYTL-HNNXBMFYSA-N 1 1 377.493 -0.049 10 0 GBAEMO Cc1cc(N2CC[NH+](CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)n[nH]1 ZINC000187235886 1073886611 /nfs/dbraw/zinc/88/66/11/1073886611.db2.gz QBRKPZZFCDTFES-UHFFFAOYSA-N 1 1 386.460 -0.322 10 0 GBAEMO CC(C)N1CCO[C@H](CN2CCN(C(=O)c3[nH]nc4c3C[NH2+]CC4)CC2)C1 ZINC000188798604 1073888178 /nfs/dbraw/zinc/88/81/78/1073888178.db2.gz JBOWVNHGHLZUJJ-OAHLLOKOSA-N 1 1 376.505 -0.078 10 0 GBAEMO CC(C)N1CCO[C@@H](CN2CCN(C(=O)c3[nH]nc4c3C[NH2+]CC4)CC2)C1 ZINC000188798628 1073887853 /nfs/dbraw/zinc/88/78/53/1073887853.db2.gz JBOWVNHGHLZUJJ-HNNXBMFYSA-N 1 1 376.505 -0.078 10 0 GBAEMO COC(=O)[C@H]1CC[N@@H+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@H]1C ZINC000191844577 1073185048 /nfs/dbraw/zinc/18/50/48/1073185048.db2.gz NYUDWIGKXFJNTN-OLZOCXBDSA-N 1 1 377.445 -0.045 10 0 GBAEMO COC(=O)[C@H]1CC[N@@H+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@@H]1C ZINC000191844592 1073184865 /nfs/dbraw/zinc/18/48/65/1073184865.db2.gz NYUDWIGKXFJNTN-STQMWFEESA-N 1 1 377.445 -0.045 10 0 GBAEMO C[C@@H]1C[N@H+]2CCC[C@H]2CN1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000247519362 1073659036 /nfs/dbraw/zinc/65/90/36/1073659036.db2.gz WPHZVRCEQRZDTP-IKGGRYGDSA-N 1 1 384.546 -0.514 10 0 GBAEMO C[C@@H]1C[N@H+]2CCC[C@H]2CN1CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000247519367 1073660124 /nfs/dbraw/zinc/66/01/24/1073660124.db2.gz WPHZVRCEQRZDTP-IXDOHACOSA-N 1 1 384.546 -0.514 10 0 GBAEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000247519373 1073659246 /nfs/dbraw/zinc/65/92/46/1073659246.db2.gz WPHZVRCEQRZDTP-ZACQAIPSSA-N 1 1 384.546 -0.514 10 0 GBAEMO COC(=O)[C@@H]1CC[N@@H+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@H]1C ZINC000249091735 1072971836 /nfs/dbraw/zinc/97/18/36/1072971836.db2.gz NYUDWIGKXFJNTN-CHWSQXEVSA-N 1 1 377.445 -0.045 10 0 GBAEMO C[N@H+]1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253407153 570570278 /nfs/dbraw/zinc/57/02/78/570570278.db2.gz VQJKFXHQWMNEJW-ZJOBFFGXSA-N 1 1 386.470 -0.848 10 0 GBAEMO C[N@@H+]1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253407153 570570264 /nfs/dbraw/zinc/57/02/64/570570264.db2.gz VQJKFXHQWMNEJW-ZJOBFFGXSA-N 1 1 386.470 -0.848 10 0 GBAEMO CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@H]32)cc1 ZINC000284871554 530251156 /nfs/dbraw/zinc/25/11/56/530251156.db2.gz DMDBJOVMAAVIQV-CABCVRRESA-N 1 1 389.499 -0.312 10 0 GBAEMO 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